APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7292 -3.9779 3.4645 N 0 0 -4.1838 -2.7044 3.3905 C 0 0 -2.4571 -4.2448 3.0494 C 0 0 -3.5428 -1.6054 2.9485 N 0 0 -1.7014 -3.1639 2.5686 C 0 0 -2.2988 -1.9119 2.5492 C 0 0 -0.4149 -3.0921 2.0902 N 0 0 -0.2314 -1.8240 1.7900 C 0 0 -1.3463 -1.0693 2.0420 N 0 0 -1.9473 -5.5284 3.1080 N 0 0 3.4866 -0.8118 -4.7566 P 0 0 2.0971 -0.1370 -5.2255 O 0 0 0.9057 0.5243 -4.3583 P 0 0 1.5975 1.8287 -3.7041 O 0 0 0.9915 2.9441 -2.7040 P 0 0 0.1175 1.7931 0.9375 C 0 0 3 0 0 0 -0.8087 0.7343 0.6303 O 0 0 -0.3849 2.4093 2.2312 C 0 0 3 0 0 0 -1.4909 0.3614 1.8418 C 0 0 3 0 0 0 -0.8903 1.1897 2.9703 C 0 0 3 0 0 0 0.1661 2.7736 -0.2238 C 0 0 0.7532 2.1123 -1.3390 O 0 0 2.2758 3.8698 -2.3750 O 0 0 -0.2010 3.6806 -3.2401 O 0 0 -0.0733 1.1414 -5.4867 O 0 0 0.2443 -0.4082 -3.3867 O 0 0 3.0178 -2.1252 -3.9385 O 0 0 4.4279 0.0885 -4.0124 O 0 0 4.0851 -1.4310 -6.1249 O 0 0 -1.8702 1.5528 3.9273 O 0 0 0.6522 3.0462 2.9528 O 0 0 -5.2012 -2.5508 3.7340 H 0 0 0.6815 -1.4017 1.3925 H 0 0 -2.5218 -6.2794 3.4661 H 0 0 -1.0056 -5.7230 2.7954 H 0 0 1.1059 1.3346 1.0715 H 0 0 -1.1954 3.1299 2.0677 H 0 0 -2.5570 0.5714 1.6962 H 0 0 -0.0738 0.6788 3.4949 H 0 0 0.7706 3.6505 0.0267 H 0 0 -0.8414 3.0943 -0.5084 H 0 0 2.1494 4.6879 -1.8489 H 0 0 -0.9308 1.5278 -5.2084 H 0 0 2.6938 -2.0192 -3.0189 H 0 0 4.5321 -0.8324 -6.7605 H 0 0 -2.2243 0.7311 4.3082 H 0 0 0.9860 3.7766 2.4051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 1 > 0 > -15.3631 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.9087 2.5999 2.8044 N 0 0 4.0148 1.5893 2.9202 C 0 0 4.5027 3.7731 2.2384 C 0 0 2.7209 1.5627 2.5467 N 0 0 3.1678 3.8487 1.8121 C 0 0 2.3626 2.7345 1.9989 C 0 0 2.4599 4.8611 1.2103 N 0 0 1.2503 4.3741 1.0330 C 0 0 1.1372 3.0931 1.5047 N 0 0 5.3793 4.8322 2.0960 N 0 0 -3.9017 8.9543 4.2576 P 0 0 -4.7465 8.7344 2.8998 O 0 0 -4.6476 7.5800 1.7743 P 0 0 -5.1009 6.2477 2.5658 O 0 0 -5.2898 4.7281 2.0503 P 0 0 -2.1303 2.9053 0.6373 C 0 0 3 0 0 0 -1.2040 3.0778 1.7253 O 0 0 -1.7754 1.5670 0.0150 C 0 0 3 0 0 0 -0.0491 2.2566 1.4719 C 0 0 3 0 0 0 -0.2662 1.5743 0.1270 C 0 0 3 0 0 0 -3.5526 2.9745 1.1696 C 0 0 -3.7905 4.3028 1.6228 O 0 0 -5.5522 3.9129 3.4219 O 0 0 -6.3430 4.5533 0.9960 O 0 0 -5.9074 7.8961 0.8123 O 0 0 -3.3224 7.4940 1.0762 O 0 0 -2.4074 9.2757 3.7310 O 0 0 -3.9870 7.8441 5.2628 O 0 0 -4.4151 10.3908 4.7929 O 0 0 0.2429 0.2519 0.1273 O 0 0 -2.1830 1.4855 -1.3374 O 0 0 4.3933 0.6806 3.3755 H 0 0 0.4262 4.9018 0.5724 H 0 0 6.3347 4.7371 2.4129 H 0 0 5.0740 5.7013 1.6791 H 0 0 -1.9641 3.7294 -0.0689 H 0 0 -2.2033 0.7200 0.5650 H 0 0 0.0284 1.5365 2.2948 H 0 0 0.1905 2.1149 -0.7110 H 0 0 -3.6894 2.2955 2.0173 H 0 0 -4.2763 2.7298 0.3861 H 0 0 -5.7814 2.9606 3.3712 H 0 0 -6.0199 7.3710 -0.0085 H 0 0 -1.8402 8.5325 3.4342 H 0 0 -5.2762 10.4432 5.2597 H 0 0 1.1995 0.3079 0.2928 H 0 0 -3.1523 1.5573 -1.3572 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 2 > 0.11999 > -15.24311 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8393 3.1868 -2.3996 N 0 0 0.9386 2.4299 -1.7298 C 0 0 3.0360 2.6293 -2.7436 C 0 0 1.0465 1.1484 -1.3304 N 0 0 3.2499 1.2930 -2.3707 C 0 0 2.2368 0.6387 -1.6839 C 0 0 4.3226 0.4559 -2.5629 N 0 0 3.9717 -0.6833 -2.0061 C 0 0 2.7185 -0.6228 -1.4551 N 0 0 3.9874 3.3604 -3.4302 N 0 0 -4.1717 0.8169 -0.8684 P 0 0 -4.1349 1.4667 0.6069 O 0 0 -2.9687 1.6624 1.7040 P 0 0 -2.2747 0.2107 1.7940 O 0 0 -2.7045 -1.1461 2.5535 P 0 0 0.1198 -1.6067 0.5148 C 0 0 3 0 0 0 1.5071 -1.2390 0.4648 O 0 0 -0.0432 -2.7520 -0.4735 C 0 0 3 0 0 0 2.0569 -1.7211 -0.7749 C 0 0 3 0 0 0 0.9130 -2.3376 -1.5709 C 0 0 3 0 0 0 -0.2685 -1.9598 1.9441 C 0 0 -1.6558 -2.2553 2.0147 O 0 0 -2.2443 -0.8888 4.0827 O 0 0 -4.1452 -1.5364 2.3962 O 0 0 -1.8602 2.5491 0.9302 O 0 0 -3.4143 2.2285 3.0199 O 0 0 -2.8951 1.4580 -1.6256 O 0 0 -5.4688 1.0019 -1.6011 O 0 0 -3.7440 -0.7274 -0.6675 O 0 0 1.3449 -3.4645 -2.3135 O 0 0 -1.3657 -2.8522 -0.9658 O 0 0 0.0056 2.9242 -1.4825 H 0 0 4.5793 -1.5775 -1.9718 H 0 0 4.8730 2.9441 -3.6838 H 0 0 3.7950 4.3204 -3.6820 H 0 0 -0.4742 -0.7471 0.1815 H 0 0 0.2478 -3.7193 -0.0468 H 0 0 2.8242 -2.4646 -0.5264 H 0 0 0.4365 -1.6349 -2.2649 H 0 0 0.2892 -2.8369 2.2900 H 0 0 -0.0094 -1.1426 2.6266 H 0 0 -2.8126 -0.3364 4.6606 H 0 0 -2.0108 3.5134 0.8319 H 0 0 -2.0057 1.3485 -1.2271 H 0 0 -4.4169 -1.3691 -0.3553 H 0 0 2.0127 -3.1555 -2.9493 H 0 0 -1.9495 -3.0139 -0.2051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 3 > 0.340769999999999 > -15.02233 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4455 2.8386 -1.6253 N 0 0 -2.5496 1.4942 -1.5049 C 0 0 -1.2028 3.3945 -1.7162 C 0 0 -1.5669 0.5756 -1.4620 N 0 0 -0.1065 2.5194 -1.6802 C 0 0 -0.3638 1.1617 -1.5589 C 0 0 1.2464 2.7508 -1.7486 N 0 0 1.8005 1.5589 -1.6865 C 0 0 0.8669 0.5627 -1.5773 N 0 0 -1.0463 4.7626 -1.8348 N 0 0 -1.5028 3.1422 2.1981 P 0 0 -1.3972 1.5366 2.0541 O 0 0 -0.3391 0.5037 2.7047 P 0 0 -0.7864 -0.9309 2.1066 O 0 0 -0.3940 -2.4216 2.5970 P 0 0 -0.2424 -2.5717 -0.7873 C 0 0 3 0 0 0 0.5160 -1.4214 -0.3762 O 0 0 0.3259 -2.9706 -2.1416 C 0 0 3 0 0 0 1.1626 -0.8565 -1.5280 C 0 0 3 0 0 0 0.6762 -1.6298 -2.7459 C 0 0 3 0 0 0 -0.1045 -3.6775 0.2500 C 0 0 -0.8762 -3.4102 1.4145 O 0 0 1.2229 -2.4234 2.5586 O 0 0 -0.9675 -2.7641 3.9432 O 0 0 1.0367 0.8218 1.9185 O 0 0 -0.2393 0.5544 4.2011 O 0 0 -2.9399 3.4935 1.5478 O 0 0 -0.3496 3.9224 1.6401 O 0 0 -1.7627 3.3679 3.7783 O 0 0 1.7007 -1.7678 -3.7157 O 0 0 -0.6294 -3.6480 -2.9368 O 0 0 -3.5605 1.1080 -1.4326 H 0 0 2.8629 1.3592 -1.7208 H 0 0 -1.8620 5.3593 -1.8549 H 0 0 -0.1245 5.1727 -1.8991 H 0 0 -1.2935 -2.2679 -0.8655 H 0 0 1.2187 -3.6016 -2.0528 H 0 0 2.2447 -0.9650 -1.3859 H 0 0 -0.1944 -1.1792 -3.2360 H 0 0 0.9398 -3.8421 0.5319 H 0 0 -0.4848 -4.6201 -0.1569 H 0 0 1.6829 -2.1103 1.7510 H 0 0 1.5571 1.6126 2.1749 H 0 0 -3.0215 3.5477 0.5723 H 0 0 -1.0030 3.3094 4.3959 H 0 0 1.9468 -0.8736 -4.0080 H 0 0 -0.8682 -4.4692 -2.4747 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 4 > 0.43493 > -14.92817 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7996 3.1974 -0.5607 N 0 0 5.8834 1.9985 0.0631 C 0 0 4.6137 3.5586 -1.1300 C 0 0 4.9284 1.0609 0.2173 N 0 0 3.5509 2.6489 -1.0250 C 0 0 3.7798 1.4562 -0.3537 C 0 0 2.2556 2.7088 -1.4793 N 0 0 1.7057 1.5788 -1.0905 C 0 0 2.5867 0.7873 -0.4007 N 0 0 4.4774 4.7717 -1.7779 N 0 0 -5.4396 2.2116 1.8564 P 0 0 -4.7338 0.7870 2.1383 O 0 0 -4.2641 -0.4030 1.1546 P 0 0 -3.6774 -1.5085 2.1758 O 0 0 -3.0785 -2.9867 1.9160 P 0 0 0.1536 -1.3734 0.4463 C 0 0 3 0 0 0 1.0876 -0.4060 0.9456 O 0 0 0.9975 -2.4454 -0.2249 C 0 0 3 0 0 0 2.3016 -0.5124 0.1785 C 0 0 3 0 0 0 2.0911 -1.6108 -0.8584 C 0 0 3 0 0 0 -0.7112 -1.8837 1.5873 C 0 0 -1.7239 -2.7329 1.0699 O 0 0 -2.5562 -3.4378 3.3788 O 0 0 -4.0467 -3.9416 1.2808 O 0 0 -5.6546 -1.0614 0.6586 O 0 0 -3.3255 0.0017 0.0567 O 0 0 -4.4483 2.9250 0.7983 O 0 0 -5.7301 3.0101 3.0931 O 0 0 -6.7350 1.8297 0.9691 O 0 0 3.2800 -2.3611 -1.0398 O 0 0 0.2725 -3.1606 -1.2066 O 0 0 6.8492 1.7639 0.4973 H 0 0 0.6825 1.2836 -1.2791 H 0 0 3.5972 5.0360 -2.1993 H 0 0 5.2667 5.4010 -1.8317 H 0 0 -0.4895 -0.8836 -0.2968 H 0 0 1.4197 -3.1593 0.4925 H 0 0 3.1103 -0.7566 0.8766 H 0 0 1.7847 -1.2228 -1.8371 H 0 0 -1.1575 -1.0368 2.1198 H 0 0 -0.1121 -2.4401 2.3163 H 0 0 -2.2740 -4.3673 3.5145 H 0 0 -6.1728 -0.6056 -0.0384 H 0 0 -4.6076 3.8622 0.5568 H 0 0 -7.3951 2.5269 0.7684 H 0 0 3.0647 -3.1119 -1.6191 H 0 0 -0.4727 -3.5965 -0.7591 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 5 > 0.501749999999999 > -14.86135 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 6.1539 -0.4345 N 0 0 3.2891 5.3231 -1.3757 C 0 0 2.0374 5.6216 0.5777 C 0 0 3.1666 3.9852 -1.4720 N 0 0 1.8489 4.2312 0.5694 C 0 0 2.4298 3.5038 -0.4587 C 0 0 1.1645 3.3990 1.4218 N 0 0 1.3227 2.1914 0.9225 C 0 0 2.0838 2.2002 -0.2154 N 0 0 1.4982 6.4293 1.5613 N 0 0 -5.2565 -3.8457 1.0598 P 0 0 -3.6601 -3.8622 1.2998 O 0 0 -2.6090 -2.7031 1.6950 P 0 0 -1.1837 -3.4619 1.6472 O 0 0 -0.4044 -4.2092 0.4453 P 0 0 1.6612 -1.1242 -0.8625 C 0 0 3 0 0 0 2.4688 -0.1236 -0.2224 O 0 0 0.6747 -0.3654 -1.7453 C 0 0 3 0 0 0 2.4617 1.0620 -1.0380 C 0 0 3 0 0 0 1.5074 0.8139 -2.2069 C 0 0 3 0 0 0 1.0578 -2.0347 0.1953 C 0 0 0.2432 -3.0136 -0.4313 O 0 0 0.8602 -4.8894 1.1907 O 0 0 -1.2495 -5.1740 -0.3346 O 0 0 -2.5751 -1.7525 0.3884 O 0 0 -2.8913 -1.9930 2.9860 O 0 0 -5.8350 -3.1477 2.3975 O 0 0 -5.8453 -5.1874 0.7371 O 0 0 -5.4620 -2.7167 -0.0779 O 0 0 2.2819 0.4421 -3.3442 O 0 0 -0.4307 0.1250 -0.9988 O 0 0 3.8720 5.8009 -2.1556 H 0 0 0.9081 1.2860 1.3442 H 0 0 0.9460 6.0319 2.3093 H 0 0 1.6570 7.4271 1.5317 H 0 0 2.3282 -1.7124 -1.5066 H 0 0 0.2985 -0.9834 -2.5668 H 0 0 3.4922 1.2340 -1.3704 H 0 0 0.9159 1.6965 -2.4722 H 0 0 0.4657 -1.4641 0.9188 H 0 0 1.8601 -2.5238 0.7585 H 0 0 1.4109 -5.5326 0.6956 H 0 0 -3.3104 -1.1195 0.2449 H 0 0 -6.8055 -3.1225 2.5375 H 0 0 -6.3524 -2.5982 -0.4721 H 0 0 1.6606 0.2351 -4.0631 H 0 0 -0.9853 -0.6375 -0.7616 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 6 > 0.52745 > -14.83565 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4889 4.4730 1.0312 N 0 0 -0.7363 3.8879 1.9928 C 0 0 -1.5817 3.8666 -0.1876 C 0 0 -0.0308 2.7421 1.9300 N 0 0 -0.8797 2.6636 -0.3583 C 0 0 -0.1503 2.1793 0.7175 C 0 0 -0.7680 1.8195 -1.4360 N 0 0 0.0089 0.8403 -1.0244 C 0 0 0.4068 1.0086 0.2751 N 0 0 -2.3406 4.4226 -1.2002 N 0 0 -3.8909 0.1845 0.4103 P 0 0 -2.7004 -0.8799 0.1915 O 0 0 -2.5790 -2.1657 -0.7754 P 0 0 -1.1056 -2.7421 -0.4803 O 0 0 -0.3224 -4.0628 -0.9669 P 0 0 2.2338 -1.8724 0.3305 C 0 0 3 0 0 0 0.9840 -1.2332 0.6437 O 0 0 3.2074 -0.7425 0.0111 C 0 0 3 0 0 0 1.2357 0.1148 1.0664 C 0 0 3 0 0 0 2.7353 0.3702 0.9256 C 0 0 3 0 0 0 2.0104 -2.8731 -0.7960 C 0 0 1.1607 -3.9215 -0.3327 O 0 0 -0.9911 -5.2432 -0.0874 O 0 0 -0.3542 -4.3022 -2.4488 O 0 0 -3.5610 -3.2520 -0.0916 O 0 0 -2.8629 -1.8887 -2.2228 O 0 0 -3.3824 1.0701 1.6637 O 0 0 -4.2514 0.9894 -0.8040 O 0 0 -5.1097 -0.6730 1.0335 O 0 0 3.3577 0.2100 2.1979 O 0 0 3.0788 -0.3316 -1.3440 O 0 0 -0.6980 4.4137 2.9407 H 0 0 0.3032 -0.0110 -1.6225 H 0 0 -2.8338 5.2896 -1.0371 H 0 0 -2.4102 3.9690 -2.1011 H 0 0 2.5420 -2.3948 1.2448 H 0 0 4.2432 -1.0527 0.1823 H 0 0 0.8968 0.1943 2.1057 H 0 0 2.9735 1.3723 0.5542 H 0 0 1.5516 -2.3962 -1.6687 H 0 0 2.9579 -3.3252 -1.1041 H 0 0 -1.0037 -5.1565 0.8894 H 0 0 -3.4299 -3.4801 0.8532 H 0 0 -3.1319 0.6146 2.4953 H 0 0 -5.6640 -1.2141 0.4319 H 0 0 3.0149 0.9105 2.7790 H 0 0 3.6831 0.4179 -1.4802 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 7 > 0.660039999999999 > -14.70306 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6123 0.8285 -1.8126 N 0 0 1.4543 0.1388 -1.9288 C 0 0 3.2465 0.8422 -0.6055 C 0 0 0.7999 -0.5688 -0.9898 N 0 0 2.6418 0.1331 0.4442 C 0 0 1.4500 -0.5284 0.1825 C 0 0 3.0161 -0.0425 1.7539 N 0 0 2.0703 -0.7891 2.2807 C 0 0 1.0952 -1.1102 1.3698 N 0 0 4.4315 1.5334 -0.4362 N 0 0 0.5676 3.5162 1.5594 P 0 0 -0.3853 2.4096 0.8696 O 0 0 -1.3968 2.5207 -0.3838 P 0 0 -2.1008 1.0701 -0.4151 O 0 0 -3.3160 0.4825 -1.2990 P 0 0 -1.8293 -2.4770 0.2419 C 0 0 3 0 0 0 -1.2060 -1.3955 0.9574 O 0 0 -0.7342 -3.5089 0.0369 C 0 0 3 0 0 0 -0.0725 -1.9160 1.6784 C 0 0 3 0 0 0 0.0261 -3.4040 1.3415 C 0 0 3 0 0 0 -2.4255 -1.9724 -1.0643 C 0 0 -3.4657 -1.0426 -0.7758 O 0 0 -4.6197 1.2078 -0.6757 O 0 0 -3.1629 0.6324 -2.7843 O 0 0 -2.5679 3.4920 0.1625 O 0 0 -0.7719 2.9461 -1.6793 O 0 0 1.6917 3.7966 0.4334 O 0 0 -0.1522 4.7323 2.0625 O 0 0 1.3600 2.6716 2.6857 O 0 0 1.3567 -3.8686 1.2283 O 0 0 -1.2834 -4.7990 -0.1541 O 0 0 0.9920 0.1615 -2.9096 H 0 0 2.0371 -1.1271 3.3076 H 0 0 4.8987 1.5443 0.4603 H 0 0 4.8339 2.0340 -1.2167 H 0 0 -2.6335 -2.8666 0.8796 H 0 0 -0.0908 -3.2731 -0.8183 H 0 0 -0.2776 -1.7816 2.7471 H 0 0 -0.4706 -3.9971 2.1196 H 0 0 -1.6653 -1.4924 -1.6882 H 0 0 -2.8645 -2.7971 -1.6340 H 0 0 -4.8076 2.1378 -0.9243 H 0 0 -2.4012 4.4577 0.2028 H 0 0 2.3497 4.5076 0.5865 H 0 0 1.9477 3.1476 3.3101 H 0 0 1.3207 -4.7961 0.9391 H 0 0 -0.5446 -5.4303 -0.1818 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 8 > 0.677159999999999 > -14.68594 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1834 -4.4290 3.4552 N 0 0 0.3045 -3.4451 3.7607 C 0 0 2.0410 -4.2405 2.4107 C 0 0 0.1374 -2.2494 3.1637 N 0 0 1.9476 -3.0230 1.7184 C 0 0 0.9973 -2.1059 2.1435 C 0 0 2.6496 -2.5283 0.6452 N 0 0 2.1396 -1.3357 0.4228 C 0 0 1.1324 -1.0355 1.3011 N 0 0 2.9580 -5.2145 2.0622 N 0 0 -2.5270 -1.3818 -1.5436 P 0 0 -3.1556 0.0491 -1.1415 O 0 0 -3.9515 1.1534 -2.0095 P 0 0 -2.9777 1.5068 -3.2433 O 0 0 -1.7625 2.5524 -3.4171 P 0 0 0.3912 1.9440 -0.1994 C 0 0 3 0 0 0 0.0189 0.5684 -0.0017 O 0 0 0.5396 2.5337 1.1929 C 0 0 3 0 0 0 0.3586 0.1908 1.3438 C 0 0 3 0 0 0 1.1090 1.3621 1.9622 C 0 0 3 0 0 0 -0.6756 2.6333 -1.0349 C 0 0 -0.6323 2.0998 -2.3544 O 0 0 -1.1197 2.1173 -4.8369 O 0 0 -2.1666 3.9970 -3.3491 O 0 0 -5.1384 0.3026 -2.7049 O 0 0 -4.4298 2.3420 -1.2272 O 0 0 -1.2399 -1.0060 -2.4466 O 0 0 -3.4827 -2.3319 -2.2048 O 0 0 -1.8722 -1.9452 -0.1789 O 0 0 0.8314 1.4862 3.3460 O 0 0 1.4306 3.6329 1.2090 O 0 0 -0.3523 -3.6491 4.5995 H 0 0 2.4596 -0.6527 -0.3524 H 0 0 2.9968 -6.0770 2.5882 H 0 0 3.5919 -5.0719 1.2876 H 0 0 1.3459 1.9501 -0.7408 H 0 0 -0.4193 2.8515 1.6202 H 0 0 -0.5783 -0.0209 1.8722 H 0 0 2.1963 1.2968 1.8352 H 0 0 -0.4911 3.7104 -1.0917 H 0 0 -1.6708 2.4587 -0.6166 H 0 0 -0.8417 1.1852 -4.9634 H 0 0 -4.9062 -0.4881 -3.2368 H 0 0 -0.5599 -0.4053 -2.0737 H 0 0 -2.4541 -2.3645 0.4900 H 0 0 1.1340 0.6695 3.7784 H 0 0 1.0496 4.3282 0.6463 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 9 > 0.8986 > -14.4645 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7369 0.9252 0.2879 N 0 0 4.2751 0.1378 1.2879 C 0 0 3.9406 1.1380 -0.7994 C 0 0 3.0915 -0.4986 1.3811 N 0 0 2.6830 0.5153 -0.8024 C 0 0 2.3409 -0.2623 0.2940 C 0 0 1.6635 0.5268 -1.7227 N 0 0 0.7193 -0.2240 -1.1966 C 0 0 1.0784 -0.7224 0.0273 N 0 0 4.3652 1.9375 -1.8438 N 0 0 0.5832 3.5915 0.5644 P 0 0 -0.5818 2.4823 0.4639 O 0 0 -2.0158 2.5001 -0.2750 P 0 0 -2.6338 1.0459 0.0308 O 0 0 -4.0679 0.3747 -0.2641 P 0 0 -1.8657 -2.3896 0.4666 C 0 0 3 0 0 0 -1.1017 -1.2021 0.7416 O 0 0 -0.8714 -3.3996 -0.0993 C 0 0 3 0 0 0 0.2786 -1.5557 0.9094 C 0 0 3 0 0 0 0.4073 -3.0530 0.6369 C 0 0 3 0 0 0 -3.0268 -2.0268 -0.4498 C 0 0 -3.9199 -1.1559 0.2429 O 0 0 -5.0329 1.0429 0.8479 O 0 0 -4.5546 0.5265 -1.6763 O 0 0 -2.9038 3.4952 0.6377 O 0 0 -1.9648 2.8635 -1.7302 O 0 0 1.6275 2.9502 1.6189 O 0 0 1.1982 3.9842 -0.7471 O 0 0 -0.0733 4.8143 1.3909 O 0 0 0.4241 -3.7532 1.8785 O 0 0 -0.6563 -3.2091 -1.4916 O 0 0 4.9500 0.0031 2.1263 H 0 0 -0.2381 -0.4287 -1.6554 H 0 0 5.2771 2.3714 -1.8026 H 0 0 3.7709 2.0966 -2.6461 H 0 0 -2.2452 -2.7335 1.4370 H 0 0 -1.2016 -4.4305 0.0643 H 0 0 0.5543 -1.2957 1.9378 H 0 0 1.3141 -3.3193 0.0835 H 0 0 -2.6753 -1.5317 -1.3613 H 0 0 -3.5892 -2.9215 -0.7333 H 0 0 -4.7799 0.9802 1.7934 H 0 0 -2.9797 3.3148 1.5988 H 0 0 1.3000 2.6722 2.5005 H 0 0 -0.6681 5.4373 0.9219 H 0 0 1.2338 -3.4906 2.3488 H 0 0 -1.4506 -3.5211 -1.9573 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 10 > 0.972009999999999 > -14.39109 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7982 3.9036 -1.5423 N 0 0 2.1756 3.5404 -0.3960 C 0 0 2.9516 2.9727 -2.5283 C 0 0 1.6577 2.3429 -0.0623 N 0 0 2.4429 1.6882 -2.2795 C 0 0 1.8243 1.4604 -1.0592 C 0 0 2.4387 0.5450 -3.0425 N 0 0 1.8340 -0.3596 -2.3017 C 0 0 1.4316 0.1490 -1.0959 N 0 0 3.5845 3.2943 -3.7146 N 0 0 -2.0901 2.4853 0.8762 P 0 0 -2.7711 1.0332 1.0292 O 0 0 -3.2735 0.1900 2.3090 P 0 0 -3.9224 -1.1391 1.6563 O 0 0 -3.3857 -2.1221 0.4928 P 0 0 0.1316 -2.8155 0.0637 C 0 0 3 0 0 0 -0.1095 -1.5656 -0.6077 O 0 0 0.8631 -2.4642 1.3512 C 0 0 3 0 0 0 0.7470 -0.5630 -0.0321 C 0 0 3 0 0 0 1.6962 -1.2789 0.9178 C 0 0 3 0 0 0 -1.1895 -3.5482 0.2662 C 0 0 -2.0431 -2.7792 1.1056 O 0 0 -4.4496 -3.3401 0.5140 O 0 0 -3.2287 -1.4604 -0.8462 O 0 0 -1.9033 -0.3529 2.9728 O 0 0 -4.1814 0.9254 3.2499 O 0 0 -0.8900 2.4846 1.9590 O 0 0 -1.6563 2.8319 -0.5185 O 0 0 -3.1590 3.5172 1.5113 O 0 0 2.0307 -0.4684 2.0310 O 0 0 1.6847 -3.5282 1.7949 O 0 0 2.0824 4.3195 0.3528 H 0 0 1.6641 -1.3886 -2.5883 H 0 0 3.9378 4.2309 -3.8558 H 0 0 3.6928 2.6023 -4.4436 H 0 0 0.7704 -3.4237 -0.5892 H 0 0 0.1903 -2.1828 2.1689 H 0 0 0.1065 0.1577 0.4887 H 0 0 2.6264 -1.6036 0.4357 H 0 0 -1.0251 -4.5160 0.7494 H 0 0 -1.6807 -3.7249 -0.6967 H 0 0 -4.6199 -3.8043 1.3609 H 0 0 -1.3780 0.2474 3.5429 H 0 0 -1.1019 2.3222 2.9024 H 0 0 -3.9229 3.8030 0.9665 H 0 0 2.4844 0.3217 1.6912 H 0 0 1.1044 -4.2825 1.9940 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 11 > 1.03679 > -14.32631 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8697 2.1491 -3.3909 N 0 0 3.1391 1.0122 -3.3106 C 0 0 3.9770 2.9384 -2.2831 C 0 0 2.4686 0.5157 -2.2539 N 0 0 3.3123 2.5087 -1.1242 C 0 0 2.5977 1.3210 -1.1883 C 0 0 3.2228 3.0596 0.1318 N 0 0 2.4696 2.2266 0.8175 C 0 0 2.0627 1.1593 0.0610 N 0 0 4.7125 4.1081 -2.3159 N 0 0 -2.4281 1.0213 2.8734 P 0 0 -3.6383 0.6316 1.8804 O 0 0 -4.8194 -0.4639 1.9833 P 0 0 -4.0484 -1.8814 1.9059 O 0 0 -3.3507 -2.6260 0.6537 P 0 0 0.1151 -1.5556 -0.7099 C 0 0 3 0 0 0 0.1689 -0.1466 -0.4242 O 0 0 0.8477 -2.2408 0.4332 C 0 0 3 0 0 0 1.2188 0.0794 0.5341 C 0 0 3 0 0 0 1.9479 -1.2431 0.7262 C 0 0 3 0 0 0 -1.3312 -1.9943 -0.8881 C 0 0 -2.0760 -1.7041 0.2883 O 0 0 -2.6887 -3.9401 1.3249 O 0 0 -4.2803 -2.9136 -0.4899 O 0 0 -5.2854 -0.3730 3.5284 O 0 0 -5.9239 -0.2860 0.9835 O 0 0 -1.5708 -0.3415 3.0039 O 0 0 -2.8668 1.6125 4.1816 O 0 0 -1.4814 1.9873 1.9902 O 0 0 2.4219 -1.3655 2.0557 O 0 0 1.3635 -3.4933 0.0235 O 0 0 3.0880 0.4238 -4.2202 H 0 0 2.1877 2.3449 1.8550 H 0 0 4.7947 4.6910 -1.4940 H 0 0 5.1768 4.3820 -3.1710 H 0 0 0.6432 -1.7242 -1.6571 H 0 0 0.2122 -2.3975 1.3119 H 0 0 0.7502 0.4162 1.4656 H 0 0 2.7981 -1.3685 0.0455 H 0 0 -1.3811 -3.0655 -1.1104 H 0 0 -1.7962 -1.4404 -1.7097 H 0 0 -2.0788 -3.8258 2.0845 H 0 0 -6.0812 -0.8706 3.8129 H 0 0 -1.2678 -0.7877 2.1853 H 0 0 -0.7382 2.4535 2.4287 H 0 0 2.7927 -2.2591 2.1525 H 0 0 1.9058 -3.8391 0.7527 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 12 > 1.06177 > -14.30133 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8599 3.8855 2.3668 N 0 0 0.3903 3.4641 2.6719 C 0 0 -1.5033 3.3152 1.3072 C 0 0 1.1342 2.5217 2.0614 N 0 0 -0.8125 2.3183 0.6009 C 0 0 0.4647 1.9866 1.0289 C 0 0 -1.1658 1.5645 -0.4929 N 0 0 -0.1256 0.7932 -0.7279 C 0 0 0.8854 1.0059 0.1714 N 0 0 -2.7792 3.7136 0.9549 N 0 0 6.4926 -7.2154 -1.2415 P 0 0 5.9639 -6.7151 -2.6819 O 0 0 4.4668 -6.5919 -3.2757 P 0 0 3.7786 -5.4905 -2.3197 O 0 0 2.3436 -4.7540 -2.3904 P 0 0 2.8780 -1.3923 -1.1947 C 0 0 3 0 0 0 1.9921 -1.0507 -0.1132 O 0 0 3.9576 -0.3249 -1.1908 C 0 0 3 0 0 0 2.1762 0.3424 0.2004 C 0 0 3 0 0 0 3.1653 0.9068 -0.8108 C 0 0 3 0 0 0 3.4252 -2.7956 -0.9837 C 0 0 2.3629 -3.7331 -1.1362 O 0 0 2.4707 -3.7963 -3.6877 O 0 0 1.1706 -5.6899 -2.4208 O 0 0 4.6917 -5.8031 -4.6685 O 0 0 3.7285 -7.8922 -3.3954 O 0 0 8.0921 -7.0033 -1.3321 O 0 0 6.0637 -8.6056 -0.8728 O 0 0 6.0169 -6.0691 -0.2073 O 0 0 3.9882 1.8920 -0.2109 O 0 0 4.5514 -0.2006 -2.4688 O 0 0 0.8533 3.9524 3.5225 H 0 0 -0.0507 0.0714 -1.5297 H 0 0 -3.2421 4.4375 1.4873 H 0 0 -3.2530 3.2896 0.1689 H 0 0 2.2896 -1.3614 -2.1206 H 0 0 4.7437 -0.5341 -0.4552 H 0 0 2.5570 0.3992 1.2270 H 0 0 2.6751 1.3553 -1.6833 H 0 0 3.8146 -2.9153 0.0325 H 0 0 4.2306 -3.0127 -1.6924 H 0 0 1.6697 -3.3343 -4.0145 H 0 0 3.9247 -5.6680 -5.2649 H 0 0 8.4397 -6.1189 -1.5750 H 0 0 6.1405 -6.2179 0.7543 H 0 0 4.6678 2.1398 -0.8605 H 0 0 5.1637 0.5538 -2.4347 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 13 > 1.06378 > -14.29932 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5508 -2.0795 3.1256 N 0 0 4.0737 -0.8884 2.6939 C 0 0 3.7481 -3.1789 3.0334 C 0 0 2.8698 -0.6072 2.1605 N 0 0 2.4677 -2.9923 2.4882 C 0 0 2.1128 -1.7126 2.0852 C 0 0 1.4366 -3.8728 2.2639 N 0 0 0.4740 -3.1454 1.7385 C 0 0 0.8352 -1.8301 1.6069 N 0 0 4.1897 -4.4162 3.4639 N 0 0 -3.5705 -0.2337 -1.4421 P 0 0 -3.8006 1.3579 -1.5515 O 0 0 -3.7822 2.3775 -2.8008 P 0 0 -2.3289 2.1847 -3.4763 O 0 0 -0.8690 2.6761 -2.9927 P 0 0 0.6239 1.3581 0.4060 C 0 0 3 0 0 0 0.7195 -0.0413 0.0825 O 0 0 -0.5944 1.4875 1.3075 C 0 0 3 0 0 0 -0.0166 -0.7837 1.0724 C 0 0 3 0 0 0 -0.5003 0.2132 2.1188 C 0 0 3 0 0 0 0.5751 2.1840 -0.8718 C 0 0 -0.6277 1.9214 -1.5838 O 0 0 0.1309 1.9190 -4.0139 O 0 0 -0.7036 4.1680 -2.9532 O 0 0 -4.7847 1.7035 -3.8747 O 0 0 -4.1186 3.7981 -2.4513 O 0 0 -3.7182 -0.5315 0.1401 O 0 0 -2.2887 -0.7360 -2.0400 O 0 0 -4.9044 -0.8996 -2.0642 O 0 0 -1.7672 -0.1494 2.6388 O 0 0 -0.5155 2.6292 2.1395 O 0 0 4.7538 -0.0491 2.7917 H 0 0 -0.4975 -3.5139 1.4380 H 0 0 5.1182 -4.5089 3.8530 H 0 0 3.5922 -5.2290 3.3956 H 0 0 1.5358 1.6326 0.9514 H 0 0 -1.5404 1.5219 0.7552 H 0 0 -0.8548 -1.2719 0.5613 H 0 0 0.1910 0.3327 2.9613 H 0 0 1.4199 1.9266 -1.5192 H 0 0 0.6174 3.2520 -0.6361 H 0 0 0.0644 0.9447 -4.1050 H 0 0 -4.6034 0.7932 -4.1899 H 0 0 -4.5350 -0.2454 0.6016 H 0 0 -4.9818 -0.9965 -3.0368 H 0 0 -1.6681 -1.0156 3.0694 H 0 0 -0.5078 3.4116 1.5623 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 14 > 1.13477 > -14.22833 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7042 4.7033 -1.8943 N 0 0 1.6468 3.7813 -1.5861 C 0 0 -0.5926 4.2979 -2.0202 C 0 0 1.4948 2.4602 -1.3736 N 0 0 -0.8592 2.9350 -1.8171 C 0 0 0.2074 2.1047 -1.5045 C 0 0 -2.0307 2.2180 -1.8683 N 0 0 -1.6858 0.9789 -1.5907 C 0 0 -0.3415 0.8597 -1.3569 N 0 0 -1.5904 5.2015 -2.3339 N 0 0 -1.0678 1.0027 3.1126 P 0 0 0.4277 0.7913 3.6799 O 0 0 1.8068 0.3355 2.9754 P 0 0 1.4163 -1.0169 2.1890 O 0 0 1.1597 -2.5227 2.7054 P 0 0 -0.5365 -2.4222 -0.4103 C 0 0 3 0 0 0 -0.3885 -1.0526 -0.0013 O 0 0 0.5412 -2.6573 -1.4582 C 0 0 3 0 0 0 0.3690 -0.3536 -1.0054 C 0 0 3 0 0 0 0.5640 -1.3180 -2.1686 C 0 0 3 0 0 0 -0.4771 -3.3397 0.8049 C 0 0 0.8269 -3.3767 1.3737 O 0 0 2.6455 -3.0288 3.0984 O 0 0 0.1594 -2.6469 3.8180 O 0 0 1.9958 1.4177 1.7896 O 0 0 2.9771 0.2198 3.9069 O 0 0 -0.9332 2.1696 2.0038 O 0 0 -1.7345 -0.2490 2.6225 O 0 0 -1.8323 1.7329 4.3353 O 0 0 1.7925 -1.0953 -2.8384 O 0 0 0.2121 -3.7218 -2.3303 O 0 0 2.6597 4.1595 -1.4991 H 0 0 -2.3619 0.1359 -1.5443 H 0 0 -2.5506 4.8982 -2.4248 H 0 0 -1.3578 6.1754 -2.4719 H 0 0 -1.5352 -2.5170 -0.8559 H 0 0 1.5198 -2.8731 -1.0155 H 0 0 1.3240 -0.0638 -0.5534 H 0 0 -0.2372 -1.2517 -2.9137 H 0 0 -0.7297 -4.3634 0.5115 H 0 0 -1.1989 -3.0176 1.5625 H 0 0 3.3577 -2.9699 2.4267 H 0 0 2.8296 1.4152 1.2731 H 0 0 -1.7108 2.3874 1.4471 H 0 0 -1.4524 2.5576 4.7060 H 0 0 2.5117 -1.1606 -2.1874 H 0 0 -0.6482 -3.5267 -2.7391 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 15 > 1.19527 > -14.16783 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0524 -4.3382 2.9651 N 0 0 -3.6302 -3.1150 2.9068 C 0 0 -1.7509 -4.4674 2.5756 C 0 0 -3.0934 -1.9481 2.5020 N 0 0 -1.0962 -3.3057 2.1373 C 0 0 -1.8158 -2.1194 2.1284 C 0 0 0.1875 -3.0942 1.6934 N 0 0 0.2488 -1.8076 1.4229 C 0 0 -0.9421 -1.1747 1.6618 N 0 0 -1.1180 -5.6958 2.6182 N 0 0 -0.0175 -0.8191 -3.4503 P 0 0 1.4710 -0.2402 -3.2214 O 0 0 2.3776 0.7319 -4.1380 P 0 0 1.5807 2.1341 -4.1718 O 0 0 1.1275 3.1725 -3.0225 P 0 0 0.1804 1.8175 0.4926 C 0 0 3 0 0 0 -0.6503 0.6705 0.2333 O 0 0 -0.3072 2.3801 1.8164 C 0 0 3 0 0 0 -1.2253 0.2370 1.4808 C 0 0 3 0 0 0 -0.6415 1.1167 2.5792 C 0 0 3 0 0 0 0.0663 2.8076 -0.6551 C 0 0 0.6366 2.2153 -1.8160 O 0 0 2.5294 3.7702 -2.4800 O 0 0 0.1330 4.2069 -3.4620 O 0 0 3.6652 1.0338 -3.2086 O 0 0 2.7101 0.1749 -5.4917 O 0 0 0.1522 -1.8504 -4.6837 O 0 0 -1.0777 0.2220 -3.6633 O 0 0 -0.2834 -1.7902 -2.1874 O 0 0 -1.6010 1.3596 3.5929 O 0 0 0.6828 3.1527 2.4676 O 0 0 -4.6645 -3.0712 3.2309 H 0 0 1.1219 -1.2869 1.0537 H 0 0 -1.6267 -6.5096 2.9362 H 0 0 -0.1537 -5.7888 2.3285 H 0 0 1.2156 1.4599 0.5633 H 0 0 -1.2004 3.0045 1.6939 H 0 0 -2.3121 0.3527 1.3965 H 0 0 0.2475 0.6796 3.0488 H 0 0 0.5971 3.7359 -0.4202 H 0 0 -0.9809 3.0353 -0.8787 H 0 0 2.9844 4.4603 -3.0082 H 0 0 3.5256 1.3933 -2.3067 H 0 0 0.8146 -2.5702 -4.6127 H 0 0 -0.5664 -1.3914 -1.3375 H 0 0 -1.2223 2.0191 4.1989 H 0 0 1.4798 2.6052 2.5687 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 16 > 1.25111 > -14.11199 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7193 3.3853 -1.3619 N 0 0 0.9103 2.3014 -1.4126 C 0 0 2.9950 3.2287 -0.9046 C 0 0 1.1810 1.0306 -1.0587 N 0 0 3.3830 1.9355 -0.5203 C 0 0 2.4452 0.9178 -0.6222 C 0 0 4.5744 1.4487 -0.0385 N 0 0 4.3698 0.1615 0.1416 C 0 0 3.0951 -0.2102 -0.1966 N 0 0 3.8591 4.3053 -0.8335 N 0 0 -4.0397 3.2199 2.5349 P 0 0 -3.0247 1.9759 2.3786 O 0 0 -1.7786 1.7397 1.3810 P 0 0 -1.3108 0.2202 1.6540 O 0 0 -2.1522 -1.1493 1.8112 P 0 0 0.3302 -2.1927 0.0765 C 0 0 3 0 0 0 1.4178 -1.5419 0.7552 O 0 0 0.9668 -3.0240 -1.0269 C 0 0 3 0 0 0 2.5690 -1.5590 -0.1068 C 0 0 3 0 0 0 2.1346 -2.1555 -1.4399 C 0 0 3 0 0 0 -0.4619 -3.0388 1.0655 C 0 0 -1.0130 -2.2546 2.1176 O 0 0 -2.8696 -0.9726 3.2504 O 0 0 -3.0872 -1.4697 0.6822 O 0 0 -2.4686 1.6678 -0.0793 O 0 0 -0.6833 2.7587 1.5018 O 0 0 -4.9275 2.8197 3.8253 O 0 0 -4.8352 3.5679 1.3119 O 0 0 -3.1024 4.4120 3.0946 O 0 0 3.1802 -2.9265 -2.0073 O 0 0 0.0808 -3.2307 -2.1107 O 0 0 -0.0915 2.4830 -1.7858 H 0 0 5.1022 -0.5431 0.5116 H 0 0 3.5423 5.2208 -1.1228 H 0 0 4.8045 4.1863 -0.4952 H 0 0 -0.3110 -1.4097 -0.3445 H 0 0 1.3177 -4.0000 -0.6703 H 0 0 3.3327 -2.1789 0.3784 H 0 0 1.8345 -1.4030 -2.1772 H 0 0 0.1931 -3.7755 1.5422 H 0 0 -1.2719 -3.5807 0.5667 H 0 0 -3.6589 -0.3942 3.3179 H 0 0 -3.1904 1.0211 -0.2310 H 0 0 -5.6555 2.1715 3.7162 H 0 0 -2.5194 4.8900 2.4671 H 0 0 2.8168 -3.3804 -2.7868 H 0 0 -0.6853 -3.7251 -1.7733 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 17 > 1.51855 > -13.84455 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7302 1.3486 -1.9215 N 0 0 1.4497 0.9720 -1.7003 C 0 0 3.7307 0.4679 -1.6308 C 0 0 0.9889 -0.1941 -1.2111 N 0 0 3.3537 -0.7825 -1.1160 C 0 0 2.0002 -1.0313 -0.9365 C 0 0 4.1007 -1.8695 -0.7317 N 0 0 3.2224 -2.7591 -0.3223 C 0 0 1.9349 -2.2970 -0.4192 N 0 0 5.0546 0.8067 -1.8378 N 0 0 -1.3439 3.4222 4.3700 P 0 0 -0.5653 2.1874 3.6859 O 0 0 -0.3791 1.6889 2.1627 P 0 0 -1.8914 1.5278 1.6225 O 0 0 -2.4761 1.2761 0.1394 P 0 0 -1.4858 -2.5254 0.2468 C 0 0 3 0 0 0 -0.1536 -2.1708 0.6514 O 0 0 -1.3488 -3.0370 -1.1856 C 0 0 3 0 0 0 0.7609 -3.0512 -0.0175 C 0 0 3 0 0 0 0.0122 -3.7126 -1.1769 C 0 0 3 0 0 0 -2.4137 -1.3424 0.4947 C 0 0 -2.0091 -0.2149 -0.2696 O 0 0 -4.0717 1.1568 0.3765 O 0 0 -2.0875 2.3327 -0.8549 O 0 0 0.1649 3.0030 1.3949 O 0 0 0.4888 0.4744 2.0152 O 0 0 -2.8459 3.3189 3.7812 O 0 0 -1.2686 3.4753 5.8676 O 0 0 -0.7482 4.7282 3.6265 O 0 0 -0.1630 -5.0974 -0.8873 O 0 0 -1.3492 -1.9936 -2.1483 O 0 0 0.6948 1.7095 -1.9503 H 0 0 3.4576 -3.7452 0.0547 H 0 0 5.2854 1.7175 -2.2103 H 0 0 5.7944 0.1543 -1.6157 H 0 0 -1.7959 -3.3564 0.8942 H 0 0 -2.1681 -3.7172 -1.4385 H 0 0 1.0935 -3.7889 0.7235 H 0 0 0.5356 -3.6343 -2.1358 H 0 0 -2.3887 -1.0741 1.5560 H 0 0 -3.4407 -1.6005 0.2190 H 0 0 -4.4107 0.5211 1.0419 H 0 0 0.4571 2.9205 0.4625 H 0 0 -3.4653 2.6691 4.1761 H 0 0 0.1264 5.0739 3.9053 H 0 0 0.7212 -5.5011 -0.8566 H 0 0 -0.6969 -1.3279 -1.8732 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 18 > 1.5345 > -13.8286 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5907 4.1364 -3.1610 N 0 0 -0.8841 2.9440 -3.7311 C 0 0 0.1660 4.1505 -2.0259 C 0 0 -0.5310 1.7085 -3.3281 N 0 0 0.5906 2.9105 -1.5249 C 0 0 0.2063 1.7662 -2.2082 C 0 0 1.3561 2.5859 -0.4331 N 0 0 1.4344 1.2728 -0.4497 C 0 0 0.7277 0.7231 -1.4865 N 0 0 0.4927 5.3419 -1.4060 N 0 0 -1.5827 1.9358 2.0705 P 0 0 -0.5719 0.6922 2.2506 O 0 0 0.6044 0.4093 3.3189 P 0 0 1.3067 -0.9226 2.7387 O 0 0 0.9663 -2.4861 2.9568 P 0 0 0.1350 -2.2247 -0.1006 C 0 0 3 0 0 0 1.1790 -1.4722 -0.7363 O 0 0 -0.8596 -2.4934 -1.2093 C 0 0 3 0 0 0 0.5870 -0.6935 -1.7992 C 0 0 3 0 0 0 -0.8669 -1.1582 -1.9223 C 0 0 3 0 0 0 0.7022 -3.4879 0.5302 C 0 0 1.5642 -3.1866 1.6254 O 0 0 2.0210 -2.9245 4.1018 O 0 0 -0.4671 -2.8007 3.2714 O 0 0 1.6832 1.5695 2.9976 O 0 0 0.1627 0.3360 4.7503 O 0 0 -2.5013 1.4926 0.8170 O 0 0 -0.9282 3.2789 1.9378 O 0 0 -2.5820 1.7918 3.3330 O 0 0 -1.2449 -1.3351 -3.2780 O 0 0 -2.1326 -2.8212 -0.6878 O 0 0 -1.4853 2.9921 -4.6325 H 0 0 1.9838 0.6787 0.2673 H 0 0 1.0513 5.3490 -0.5634 H 0 0 0.1649 6.2147 -1.7963 H 0 0 -0.3141 -1.5888 0.6705 H 0 0 -0.5295 -3.2999 -1.8752 H 0 0 1.1678 -0.8675 -2.7124 H 0 0 -1.5815 -0.4679 -1.4582 H 0 0 -0.0952 -4.1478 0.8869 H 0 0 1.3031 -4.0424 -0.1980 H 0 0 1.8392 -2.6741 5.0325 H 0 0 2.4743 1.6530 3.5711 H 0 0 -2.1410 1.5870 -0.0903 H 0 0 -3.2471 2.4947 3.4929 H 0 0 -1.1614 -0.4727 -3.7191 H 0 0 -2.7511 -2.8653 -1.4369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 19 > 1.57747 > -13.78563 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7819 4.9130 0.8262 N 0 0 3.5156 4.5539 0.5083 C 0 0 5.7530 3.9545 0.8305 C 0 0 3.0425 3.3361 0.1806 N 0 0 5.3635 2.6473 0.5005 C 0 0 4.0278 2.4251 0.1990 C 0 0 6.0805 1.4783 0.4090 N 0 0 5.2011 0.5642 0.0580 C 0 0 3.9415 1.0862 -0.0730 N 0 0 7.0601 4.2718 1.1478 N 0 0 -4.8350 -3.8028 -0.7143 P 0 0 -3.6820 -2.7022 -0.9686 O 0 0 -3.0124 -1.6200 0.0247 P 0 0 -2.0463 -2.5083 0.9660 O 0 0 -0.8176 -3.4985 0.6187 P 0 0 2.4965 -1.9289 -0.8027 C 0 0 3 0 0 0 2.7403 -0.9189 0.1933 O 0 0 1.8915 -1.2013 -1.9948 C 0 0 3 0 0 0 2.7395 0.3676 -0.4530 C 0 0 3 0 0 0 2.6359 0.1159 -1.9517 C 0 0 3 0 0 0 1.6185 -3.0242 -0.2129 C 0 0 0.3496 -2.4871 0.1417 O 0 0 -0.3299 -3.9894 2.0806 O 0 0 -1.1522 -4.6037 -0.3395 O 0 0 -1.9806 -0.8218 -0.9303 O 0 0 -3.9820 -0.7490 0.7677 O 0 0 -4.2233 -4.7969 0.4021 O 0 0 -6.1752 -3.2246 -0.3644 O 0 0 -4.8140 -4.6901 -2.0648 O 0 0 1.9228 1.1477 -2.6114 O 0 0 2.1375 -1.8857 -3.2089 O 0 0 2.7854 5.3559 0.5199 H 0 0 5.4202 -0.4807 -0.1146 H 0 0 7.3004 5.2257 1.3802 H 0 0 7.7783 3.5602 1.1503 H 0 0 3.4659 -2.3684 -1.0705 H 0 0 0.8122 -1.0390 -1.9002 H 0 0 1.8799 0.9271 -0.0658 H 0 0 3.6159 0.0286 -2.4356 H 0 0 2.0786 -3.4296 0.6939 H 0 0 1.4780 -3.8336 -0.9362 H 0 0 0.3654 -4.6784 2.1416 H 0 0 -2.3296 -0.1285 -1.5299 H 0 0 -4.8021 -5.4866 0.7911 H 0 0 -3.9674 -5.0930 -2.3529 H 0 0 1.0487 1.2298 -2.1936 H 0 0 1.6970 -2.7506 -3.1518 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 20 > 1.61551 > -13.74759 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8325 4.3025 3.1660 N 0 0 3.5543 3.1661 3.0193 C 0 0 1.5904 4.3666 2.6047 C 0 0 3.2190 2.0324 2.3738 N 0 0 1.1451 3.2336 1.9065 C 0 0 1.9924 2.1379 1.8393 C 0 0 -0.0271 2.9776 1.2384 N 0 0 0.1035 1.7526 0.7745 C 0 0 1.3048 1.1945 1.1199 N 0 0 0.8152 5.5044 2.7264 N 0 0 -2.5322 1.0006 3.7333 P 0 0 -2.9436 0.6657 2.2062 O 0 0 -4.3803 0.3569 1.5354 P 0 0 -4.0379 0.0340 -0.0071 O 0 0 -3.2282 -1.1349 -0.7662 P 0 0 0.4864 -1.9801 0.2115 C 0 0 3 0 0 0 0.9694 -0.7023 -0.2416 O 0 0 0.5897 -1.9558 1.7340 C 0 0 3 0 0 0 1.8061 -0.1289 0.7786 C 0 0 3 0 0 0 1.8234 -1.1051 1.9557 C 0 0 3 0 0 0 -0.8856 -2.2404 -0.3969 C 0 0 -1.8137 -1.2405 0.0062 O 0 0 -4.0092 -2.4847 -0.3369 O 0 0 -3.1223 -0.9342 -2.2509 O 0 0 -4.7890 -1.0823 2.1476 O 0 0 -5.4115 1.4311 1.7227 O 0 0 -3.5225 2.2139 4.1358 O 0 0 -1.0774 1.2897 3.9568 O 0 0 -3.1159 -0.2496 4.5750 O 0 0 2.9920 -1.9142 1.8454 O 0 0 -0.5131 -1.3137 2.3524 O 0 0 4.5337 3.1713 3.4853 H 0 0 -0.6419 1.2328 0.1895 H 0 0 -0.1049 5.5486 2.3095 H 0 0 1.1720 6.3003 3.2371 H 0 0 1.1885 -2.7275 -0.1802 H 0 0 0.6774 -2.9661 2.1462 H 0 0 2.8016 0.0174 0.3429 H 0 0 1.8457 -0.6068 2.9303 H 0 0 -1.2643 -3.2190 -0.0861 H 0 0 -0.8111 -2.2194 -1.4893 H 0 0 -4.1333 -2.6768 0.6169 H 0 0 -5.1607 -1.1218 3.0544 H 0 0 -3.3921 2.6656 4.9966 H 0 0 -2.6162 -1.0936 4.5752 H 0 0 2.9676 -2.5598 2.5722 H 0 0 -1.3027 -1.8552 2.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 21 > 1.63986 > -13.72324 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1508 1.9730 4.1728 N 0 0 1.1776 2.0760 3.2964 C 0 0 -0.6060 0.8378 4.1643 C 0 0 1.5877 1.1869 2.3718 N 0 0 -0.2595 -0.1548 3.2347 C 0 0 0.8178 0.0874 2.3970 C 0 0 -0.8074 -1.3844 2.9677 N 0 0 -0.0844 -1.8766 1.9833 C 0 0 0.9157 -1.0266 1.5990 N 0 0 -1.6679 0.6875 5.0362 N 0 0 -3.5454 0.8200 -0.6159 P 0 0 -2.8450 2.2394 -0.9315 O 0 0 -1.3401 2.6162 -1.3754 P 0 0 -1.1734 1.9689 -2.8432 O 0 0 0.0982 1.8858 -3.8333 P 0 0 1.6583 -1.0435 -1.7749 C 0 0 3 0 0 0 1.5162 -0.3312 -0.5336 O 0 0 1.4350 -2.5063 -1.4158 C 0 0 3 0 0 0 1.9005 -1.2015 0.5477 C 0 0 3 0 0 0 2.0793 -2.6052 -0.0457 C 0 0 3 0 0 0 0.6865 -0.4662 -2.7920 C 0 0 1.1227 0.8466 -3.1363 O 0 0 -0.4756 1.0897 -5.1192 O 0 0 0.7046 3.2193 -4.1635 O 0 0 -1.4220 4.2035 -1.6703 O 0 0 -0.2808 2.2241 -0.3877 O 0 0 -3.2967 -0.0461 -1.9584 O 0 0 -4.9788 0.8920 -0.1790 O 0 0 -2.5521 0.1256 0.4533 O 0 0 3.4739 -2.8574 -0.2226 O 0 0 0.0508 -2.8199 -1.3287 O 0 0 1.7444 2.9994 3.3468 H 0 0 -0.2573 -2.8381 1.5215 H 0 0 -1.8875 1.4278 5.6885 H 0 0 -2.2294 -0.1531 5.0249 H 0 0 2.6926 -0.8827 -2.1051 H 0 0 1.8861 -3.1714 -2.1585 H 0 0 2.8509 -0.8297 0.9507 H 0 0 1.6782 -3.4148 0.5690 H 0 0 -0.3247 -0.4063 -2.3785 H 0 0 0.6730 -1.0732 -3.7021 H 0 0 -0.9222 0.2265 -4.9882 H 0 0 -2.0933 4.5334 -2.3047 H 0 0 -3.8724 0.1115 -2.7367 H 0 0 -2.5995 0.4030 1.3927 H 0 0 3.8773 -2.8876 0.6619 H 0 0 -0.3824 -2.1477 -0.7766 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 22 > 1.66534 > -13.69776 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8475 -4.0791 2.0358 N 0 0 0.1621 -3.1213 1.3678 C 0 0 2.0081 -3.7356 2.6647 C 0 0 0.4640 -1.8170 1.2196 N 0 0 2.4113 -2.3942 2.5744 C 0 0 1.6075 -1.5194 1.8565 C 0 0 3.5059 -1.7385 3.0847 N 0 0 3.3709 -0.4911 2.6895 C 0 0 2.2332 -0.3053 1.9482 N 0 0 2.7444 -4.6777 3.3587 N 0 0 -3.2082 -1.8859 -1.1950 P 0 0 -3.7022 -0.8873 -2.3606 O 0 0 -2.9211 0.2042 -3.2550 P 0 0 -2.3011 1.2525 -2.1983 O 0 0 -2.9915 2.4223 -1.3279 P 0 0 -0.1735 1.5598 0.3186 C 0 0 3 0 0 0 0.3968 1.1182 1.5631 O 0 0 0.9898 2.0392 -0.5377 C 0 0 3 0 0 0 1.8151 0.9632 1.3822 C 0 0 3 0 0 0 2.0919 1.0953 -0.1082 C 0 0 3 0 0 0 -1.2194 2.6279 0.6052 C 0 0 -1.7677 3.1712 -0.5845 O 0 0 -3.4422 3.4949 -2.4525 O 0 0 -4.1093 1.9686 -0.4341 O 0 0 -1.6227 -0.5958 -3.7923 O 0 0 -3.7505 0.8290 -4.3391 O 0 0 -2.8616 -0.9092 0.0449 O 0 0 -2.0888 -2.8069 -1.5846 O 0 0 -4.5504 -2.6401 -0.7058 O 0 0 3.3655 1.6648 -0.3543 O 0 0 0.7249 1.9099 -1.9216 O 0 0 -0.7539 -3.4513 0.8904 H 0 0 4.0591 0.3142 2.9079 H 0 0 2.4200 -5.6341 3.4016 H 0 0 3.6044 -4.4201 3.8239 H 0 0 -0.6548 0.6979 -0.1572 H 0 0 1.2643 3.0802 -0.3288 H 0 0 2.3087 1.7569 1.9569 H 0 0 2.0296 0.1427 -0.6481 H 0 0 -0.7709 3.4507 1.1735 H 0 0 -2.0158 2.2252 1.2414 H 0 0 -2.7692 3.8305 -3.0820 H 0 0 -1.0262 -1.0241 -3.1419 H 0 0 -3.5486 -0.2867 0.3652 H 0 0 -4.8920 -3.3905 -1.2370 H 0 0 4.0318 1.0570 0.0092 H 0 0 -0.0447 2.4685 -2.1245 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 23 > 1.69396 > -13.66914 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.4171 -2.9562 4.7130 N 0 0 -4.1805 -1.6335 4.5460 C 0 0 -3.7652 -3.8452 3.9086 C 0 0 -3.3612 -1.0289 3.6645 N 0 0 -2.8859 -3.3156 2.9508 C 0 0 -2.7442 -1.9369 2.8926 C 0 0 -2.0882 -3.9220 2.0095 N 0 0 -1.4731 -2.9351 1.3931 C 0 0 -1.8422 -1.7127 1.8871 N 0 0 -3.9701 -5.2057 4.0433 N 0 0 4.0279 3.2794 -2.9626 P 0 0 3.8406 2.1467 -4.0969 O 0 0 2.8484 0.8766 -4.1832 P 0 0 1.3668 1.5144 -4.1887 O 0 0 -0.0902 0.8227 -4.1317 P 0 0 0.1286 0.0664 -0.2837 C 0 0 3 0 0 0 -1.1905 -0.4198 0.0290 O 0 0 0.6095 0.7866 0.9665 C 0 0 3 0 0 0 -1.3499 -0.4162 1.4601 C 0 0 3 0 0 0 0.0017 -0.0591 2.0635 C 0 0 3 0 0 0 0.0613 0.9755 -1.5023 C 0 0 -0.2045 0.1778 -2.6525 O 0 0 -1.1037 2.0829 -4.1070 O 0 0 -0.3540 -0.1460 -5.2487 O 0 0 3.0420 0.3500 -5.6988 O 0 0 3.0808 -0.1664 -3.1290 O 0 0 2.5939 4.0248 -2.9129 O 0 0 5.1878 4.2060 -3.1849 O 0 0 4.0770 2.4745 -1.5626 O 0 0 -0.1397 0.6927 3.2559 O 0 0 2.0218 0.8325 1.0450 O 0 0 -4.7245 -0.9740 5.2132 H 0 0 -0.7571 -3.0488 0.5904 H 0 0 -4.6095 -5.5500 4.7465 H 0 0 -3.4832 -5.8605 3.4464 H 0 0 0.7521 -0.8080 -0.5089 H 0 0 0.2341 1.8154 1.0186 H 0 0 -2.1179 0.3277 1.7020 H 0 0 0.6224 -0.9362 2.2816 H 0 0 1.0113 1.4995 -1.6387 H 0 0 -0.7466 1.7065 -1.3987 H 0 0 -0.9771 2.7859 -3.4356 H 0 0 2.9114 0.9796 -6.4395 H 0 0 1.7855 3.4907 -2.7624 H 0 0 4.9162 2.0444 -1.2933 H 0 0 -0.6175 0.1372 3.8951 H 0 0 2.3588 -0.0783 0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 24 > 1.73864 > -13.62446 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6386 0.5798 0.0346 N 0 0 4.0605 -0.3675 0.8100 C 0 0 4.0770 0.8684 -1.1748 C 0 0 2.9605 -1.1036 0.5609 N 0 0 2.9231 0.1534 -1.5312 C 0 0 2.4377 -0.7858 -0.6341 C 0 0 2.1339 0.1983 -2.6535 N 0 0 1.1895 -0.6951 -2.4454 C 0 0 1.3123 -1.3044 -1.2260 N 0 0 4.6315 1.8260 -2.0030 N 0 0 0.3285 1.7674 3.7768 P 0 0 -0.0732 2.7801 2.5840 O 0 0 -0.6260 2.4781 1.0976 P 0 0 -2.0724 1.8096 1.3621 O 0 0 -3.0646 1.0326 0.3501 P 0 0 -1.2555 -2.4349 0.9236 C 0 0 3 0 0 0 0.0698 -1.9345 0.6530 O 0 0 -1.6590 -3.2662 -0.2907 C 0 0 3 0 0 0 0.4767 -2.3489 -0.6642 C 0 0 3 0 0 0 -0.8145 -2.6790 -1.4018 C 0 0 3 0 0 0 -2.1519 -1.2529 1.2871 C 0 0 -2.3725 -0.4174 0.1569 O 0 0 -4.3698 0.7395 1.2590 O 0 0 -3.3476 1.7719 -0.9250 O 0 0 -0.9953 3.9437 0.5254 O 0 0 0.2905 1.6717 0.2272 O 0 0 1.0454 2.7358 4.8547 O 0 0 -0.8015 0.9474 4.3251 O 0 0 1.5601 0.9218 3.1606 O 0 0 -0.6055 -3.6103 -2.4492 O 0 0 -3.0374 -3.2018 -0.5980 O 0 0 4.5491 -0.5566 1.7597 H 0 0 0.4021 -0.9305 -3.1477 H 0 0 4.2138 2.0376 -2.8990 H 0 0 5.4638 2.3191 -1.7098 H 0 0 -1.1793 -3.0838 1.8038 H 0 0 -1.3994 -4.3208 -0.1359 H 0 0 1.1182 -3.2342 -0.5660 H 0 0 -1.3049 -1.7976 -1.8284 H 0 0 -3.1206 -1.6096 1.6508 H 0 0 -1.6766 -0.6601 2.0747 H 0 0 -5.1740 0.3783 0.8291 H 0 0 -0.2727 4.5197 0.1967 H 0 0 1.3043 2.3652 5.7251 H 0 0 1.3680 0.2033 2.5207 H 0 0 -0.1753 -4.3985 -2.0764 H 0 0 -3.5236 -3.5551 0.1664 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 25 > 1.78805 > -13.57505 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.8361 1.2241 -1.8062 N 0 0 4.2889 -0.0004 -1.6266 C 0 0 4.1903 2.3100 -1.2931 C 0 0 3.1508 -0.3288 -0.9865 N 0 0 2.9879 2.0754 -0.6074 C 0 0 2.5439 0.7644 -0.4989 C 0 0 2.1149 2.9362 0.0124 N 0 0 1.1597 2.1678 0.4879 C 0 0 1.3711 0.8423 0.2028 N 0 0 4.7081 3.5820 -1.4505 N 0 0 8.4983 -2.9518 -1.8188 P 0 0 6.9341 -3.1609 -2.1580 O 0 0 5.7272 -3.7694 -1.2769 P 0 0 4.4643 -3.7805 -2.2807 O 0 0 2.9697 -4.3643 -2.1064 P 0 0 0.4762 -2.5320 0.3409 C 0 0 3 0 0 0 0.4996 -1.2795 -0.3656 O 0 0 1.2410 -2.2693 1.6347 C 0 0 3 0 0 0 0.4782 -0.2277 0.6144 C 0 0 3 0 0 0 0.8393 -0.8440 1.9693 C 0 0 3 0 0 0 0.9847 -3.6448 -0.5653 C 0 0 2.3190 -3.3960 -0.9861 O 0 0 2.2372 -3.9044 -3.4732 O 0 0 2.8896 -5.8331 -1.8097 O 0 0 6.1131 -5.3329 -1.1344 O 0 0 5.4867 -3.0661 0.0270 O 0 0 8.4849 -1.7934 -0.6909 O 0 0 9.2400 -4.1970 -1.4325 O 0 0 9.0670 -2.1893 -3.1253 O 0 0 -0.3243 -0.8740 2.7926 O 0 0 2.6490 -2.3332 1.4628 O 0 0 4.8430 -0.8260 -2.0587 H 0 0 0.2969 2.5097 1.0437 H 0 0 5.5762 3.7098 -1.9525 H 0 0 4.2262 4.3856 -1.0710 H 0 0 -0.5760 -2.7346 0.5811 H 0 0 0.9663 -2.9909 2.4101 H 0 0 -0.5364 0.1896 0.6134 H 0 0 1.6189 -0.2940 2.5070 H 0 0 0.9534 -4.6055 -0.0415 H 0 0 0.3531 -3.7078 -1.4579 H 0 0 2.4119 -4.4078 -4.2966 H 0 0 6.2853 -5.8544 -1.9471 H 0 0 9.3288 -1.5455 -0.2569 H 0 0 9.2541 -2.7111 -3.9344 H 0 0 -0.5812 0.0478 2.9666 H 0 0 2.8861 -1.7932 0.6903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 26 > 1.8236 > -13.5395 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7774 -4.3399 1.6952 N 0 0 -2.6024 -3.2776 1.5389 C 0 0 -0.4305 -4.1244 1.7273 C 0 0 -2.2833 -1.9762 1.4014 N 0 0 0.0082 -2.7977 1.5939 C 0 0 -0.9523 -1.8090 1.4362 C 0 0 1.2693 -2.2507 1.5862 N 0 0 1.0808 -0.9576 1.4307 C 0 0 -0.2474 -0.6412 1.3242 N 0 0 0.4516 -5.1768 1.8853 N 0 0 -0.0844 -2.3585 -2.8227 P 0 0 -0.1471 -0.7467 -2.7902 O 0 0 0.9329 0.3635 -3.2432 P 0 0 0.1451 1.7677 -3.1339 O 0 0 0.6640 3.2938 -3.0444 P 0 0 0.3183 2.6579 0.5981 C 0 0 3 0 0 0 -0.0799 1.3625 0.1115 O 0 0 -0.5641 2.9317 1.8059 C 0 0 3 0 0 0 -0.8075 0.6855 1.1522 C 0 0 3 0 0 0 -0.7149 1.5499 2.4025 C 0 0 3 0 0 0 0.1403 3.6894 -0.5056 C 0 0 1.1323 3.4839 -1.5080 O 0 0 2.0598 3.2767 -3.8614 O 0 0 -0.3194 4.3168 -3.5364 O 0 0 1.9753 0.4051 -2.0084 O 0 0 1.5667 0.1117 -4.5804 O 0 0 1.2098 -2.7196 -1.9245 O 0 0 -0.0601 -2.9600 -4.1978 O 0 0 -1.3235 -2.8389 -1.9053 O 0 0 -1.8941 1.4647 3.1833 O 0 0 0.0367 3.8418 2.7080 O 0 0 -3.6623 -3.5073 1.5220 H 0 0 1.8625 -0.2115 1.3867 H 0 0 0.0955 -6.1184 1.9786 H 0 0 1.4492 -5.0144 1.9053 H 0 0 1.3774 2.5907 0.8764 H 0 0 -1.5417 3.3362 1.5173 H 0 0 -1.8427 0.5734 0.8093 H 0 0 0.1387 1.2989 3.0433 H 0 0 0.2732 4.7039 -0.1178 H 0 0 -0.8584 3.6105 -0.9494 H 0 0 2.7575 2.6399 -3.5975 H 0 0 1.6321 0.5744 -1.1058 H 0 0 1.2700 -2.3649 -1.0130 H 0 0 -2.2251 -2.8454 -2.2910 H 0 0 -1.9919 0.5386 3.4632 H 0 0 0.9040 3.4868 2.9671 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 27 > 1.86298 > -13.50012 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6069 -1.0636 -3.3723 N 0 0 -2.9116 0.1084 -2.7665 C 0 0 -1.8736 -1.9854 -2.6838 C 0 0 -2.5858 0.5256 -1.5281 N 0 0 -1.4882 -1.6492 -1.3773 C 0 0 -1.8716 -0.4113 -0.8848 C 0 0 -0.7632 -2.3366 -0.4368 N 0 0 -0.7038 -1.5335 0.6046 C 0 0 -1.3582 -0.3526 0.3868 N 0 0 -1.5295 -3.1932 -3.2611 N 0 0 1.2646 0.9286 -3.0032 P 0 0 1.6929 -0.4703 -2.3211 O 0 0 2.8182 -0.7996 -1.2101 P 0 0 2.2931 -0.0161 0.0987 O 0 0 2.9302 0.1386 1.5733 P 0 0 -0.0300 2.4489 2.0691 C 0 0 3 0 0 0 -0.4998 1.7517 0.8933 O 0 0 -0.8481 1.9163 3.2424 C 0 0 3 0 0 0 -1.4868 0.7804 1.2803 C 0 0 3 0 0 0 -1.2692 0.5385 2.7685 C 0 0 3 0 0 0 1.4787 2.2360 2.1778 C 0 0 1.7863 0.8744 2.4453 O 0 0 2.9229 -1.3717 2.1506 O 0 0 4.2762 0.8031 1.6063 O 0 0 2.5456 -2.3540 -0.8608 O 0 0 4.2236 -0.4823 -1.6280 O 0 0 2.5995 1.4017 -3.7817 O 0 0 0.7057 1.9406 -2.0464 O 0 0 0.2613 0.5084 -4.1967 O 0 0 -2.4366 0.0812 3.4213 O 0 0 -1.9956 2.7548 3.3896 O 0 0 -3.4950 0.8040 -3.3601 H 0 0 -0.1950 -1.7686 1.5277 H 0 0 -1.8223 -3.3968 -4.2069 H 0 0 -0.9822 -3.8719 -2.7492 H 0 0 -0.2206 3.5155 1.9027 H 0 0 -0.3135 1.9159 4.1966 H 0 0 -2.4823 1.2096 1.1072 H 0 0 -0.4604 -0.1689 2.9700 H 0 0 1.8883 2.8369 2.9956 H 0 0 1.9643 2.5458 1.2457 H 0 0 2.0808 -1.8737 2.1594 H 0 0 3.1687 -2.8219 -0.2650 H 0 0 3.0193 0.7858 -4.4193 H 0 0 -0.2259 1.2115 -4.6766 H 0 0 -2.6909 -0.7618 3.0085 H 0 0 -2.5645 2.3467 4.0646 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 28 > 1.97579 > -13.38731 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6710 0.2463 5.2011 N 0 0 0.6990 -0.2458 4.3970 C 0 0 2.8834 0.5491 4.6532 C 0 0 0.7460 -0.4956 3.0741 N 0 0 3.0369 0.3249 3.2761 C 0 0 1.9530 -0.1856 2.5760 C 0 0 4.1056 0.5231 2.4351 N 0 0 3.6814 0.1450 1.2485 C 0 0 2.3845 -0.2961 1.2817 N 0 0 3.9069 1.0549 5.4327 N 0 0 0.4637 3.7022 -0.1707 P 0 0 -0.3897 2.3343 -0.1765 O 0 0 -1.8430 1.9924 -0.7887 P 0 0 -1.6170 2.0903 -2.3841 O 0 0 -1.4405 0.9923 -3.5523 P 0 0 1.9309 -0.2930 -2.1145 C 0 0 3 0 0 0 1.5945 0.2800 -0.8402 O 0 0 1.7431 -1.7950 -1.9609 C 0 0 3 0 0 0 1.6070 -0.7609 0.1504 C 0 0 3 0 0 0 2.1587 -2.0118 -0.5208 C 0 0 3 0 0 0 1.0780 0.3573 -3.1959 C 0 0 -0.2864 -0.0100 -3.0302 O 0 0 -2.7861 0.1016 -3.4357 O 0 0 -1.2103 1.5702 -4.9192 O 0 0 -1.9972 0.4079 -0.5060 O 0 0 -2.9667 2.8373 -0.2651 O 0 0 1.8621 3.2764 0.5195 O 0 0 -0.2141 4.8687 0.4870 O 0 0 0.8721 3.9481 -1.7140 O 0 0 1.5626 -3.1756 0.0252 O 0 0 2.5749 -2.4994 -2.8639 O 0 0 -0.2437 -0.4677 4.8856 H 0 0 4.2636 0.1705 0.3374 H 0 0 3.7566 1.2016 6.4216 H 0 0 4.8046 1.2784 5.0248 H 0 0 2.9832 -0.0515 -2.3118 H 0 0 0.7076 -2.1161 -2.1198 H 0 0 0.5740 -0.9090 0.4857 H 0 0 3.2465 -2.1092 -0.4284 H 0 0 1.3987 0.0282 -4.1890 H 0 0 1.1645 1.4472 -3.1366 H 0 0 -3.0086 -0.3087 -2.5730 H 0 0 -2.2347 0.1084 0.3972 H 0 0 2.3725 2.5339 0.1325 H 0 0 0.2077 4.3321 -2.3248 H 0 0 1.8624 -3.9339 -0.5045 H 0 0 2.5014 -3.4455 -2.6524 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 29 > 1.98187 > -13.38123 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5056 1.9910 -1.2001 N 0 0 1.2244 1.5894 -1.0305 C 0 0 3.5013 1.0658 -1.0883 C 0 0 0.7582 0.3584 -0.7477 N 0 0 3.1193 -0.2547 -0.8041 C 0 0 1.7664 -0.5219 -0.6494 C 0 0 3.8600 -1.4005 -0.6429 N 0 0 2.9778 -2.3458 -0.4005 C 0 0 1.6942 -1.8641 -0.3891 N 0 0 4.8254 1.4265 -1.2549 N 0 0 0.3048 2.2341 3.0950 P 0 0 -1.1508 2.8294 2.7341 O 0 0 -1.9088 3.0584 1.3285 P 0 0 -2.0075 1.5905 0.6712 O 0 0 -2.7871 1.0398 -0.6296 P 0 0 -1.7035 -2.5141 0.5293 C 0 0 3 0 0 0 -0.3822 -1.9660 0.7272 O 0 0 -1.6498 -3.3860 -0.7326 C 0 0 3 0 0 0 0.5193 -2.6696 -0.1376 C 0 0 3 0 0 0 -0.3020 -3.0725 -1.3568 C 0 0 3 0 0 0 -2.6940 -1.3564 0.4670 C 0 0 -2.4295 -0.5378 -0.6649 O 0 0 -4.3440 1.0760 -0.1931 O 0 0 -2.4796 1.7667 -1.9060 O 0 0 -3.4290 3.3798 1.7752 O 0 0 -1.2894 4.1011 0.4445 O 0 0 0.2558 0.7189 2.5358 O 0 0 0.6700 2.3500 4.5464 O 0 0 1.3215 2.9841 2.0890 O 0 0 -0.4505 -2.0070 -2.2864 O 0 0 -1.6512 -4.7599 -0.3473 O 0 0 0.4743 2.3652 -1.1347 H 0 0 3.2077 -3.3881 -0.2256 H 0 0 5.5615 0.7383 -1.1744 H 0 0 5.0594 2.3880 -1.4611 H 0 0 -1.9332 -3.1184 1.4150 H 0 0 -2.4958 -3.2229 -1.4077 H 0 0 0.8430 -3.5634 0.4120 H 0 0 0.1499 -3.9185 -1.8840 H 0 0 -3.7184 -1.7326 0.3854 H 0 0 -2.6138 -0.7566 1.3794 H 0 0 -4.8235 1.9312 -0.2227 H 0 0 -3.8962 2.7424 2.3561 H 0 0 0.0087 0.5655 1.5991 H 0 0 2.2867 2.8627 2.2120 H 0 0 -0.8179 -1.2397 -1.8157 H 0 0 -2.5080 -4.9417 0.0756 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 30 > 2.13497 > -13.22813 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1143 2.4740 2.3042 N 0 0 -0.3386 1.3678 2.3735 C 0 0 -0.9585 3.3155 1.2430 C 0 0 0.6076 0.9481 1.5133 N 0 0 0.0137 2.9722 0.2903 C 0 0 0.7375 1.8035 0.4874 C 0 0 0.4122 3.6017 -0.8632 N 0 0 1.3623 2.8383 -1.3560 C 0 0 1.5964 1.7323 -0.5768 N 0 0 -1.7315 4.4551 1.1240 N 0 0 -3.9944 0.5648 -0.5012 P 0 0 -3.7957 -0.9459 -1.0335 O 0 0 -2.4739 -1.8528 -1.2179 P 0 0 -1.8809 -2.0279 0.2721 O 0 0 -0.5714 -2.8031 0.8094 P 0 0 3.0216 -1.4426 -0.0798 C 0 0 3 0 0 0 2.9124 -0.0487 0.2772 O 0 0 2.9180 -1.5055 -1.6003 C 0 0 3 0 0 0 2.5867 0.7152 -0.8951 C 0 0 3 0 0 0 2.1094 -0.2746 -1.9440 C 0 0 3 0 0 0 1.9838 -2.2411 0.7094 C 0 0 0.6674 -1.9041 0.2925 O 0 0 -0.6142 -2.5336 2.4033 O 0 0 -0.5097 -4.2536 0.4268 O 0 0 -3.0691 -3.3158 -1.5627 O 0 0 -1.4958 -1.3290 -2.2282 O 0 0 -2.8990 1.4192 -1.3268 O 0 0 -5.4016 1.0748 -0.6147 O 0 0 -3.4131 0.5495 1.0053 O 0 0 2.4054 0.1896 -3.2501 O 0 0 2.3090 -2.6940 -2.0648 O 0 0 -0.5038 0.7357 3.2391 H 0 0 1.9119 3.0297 -2.2677 H 0 0 -1.6145 5.0780 0.3363 H 0 0 -2.4211 4.6676 1.8318 H 0 0 4.0156 -1.7790 0.2371 H 0 0 3.9178 -1.4427 -2.0477 H 0 0 3.4937 1.2458 -1.2114 H 0 0 1.0329 -0.4631 -1.8855 H 0 0 2.0670 -2.0116 1.7768 H 0 0 2.1422 -3.3150 0.5665 H 0 0 -0.6780 -1.6101 2.7259 H 0 0 -3.7183 -3.7195 -0.9483 H 0 0 -1.9591 1.1401 -1.2980 H 0 0 -3.5431 1.3398 1.5716 H 0 0 2.1561 -0.5135 -3.8737 H 0 0 2.2122 -2.6174 -3.0292 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 31 > 2.17349 > -13.18961 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0151 3.9593 -1.2465 N 0 0 -0.0025 2.8880 -0.4195 C 0 0 -0.0624 3.7489 -2.5924 C 0 0 -0.0895 1.5823 -0.7360 N 0 0 -0.1541 2.4176 -3.0280 C 0 0 -0.1594 1.4178 -2.0657 C 0 0 -0.2470 1.8764 -4.2879 N 0 0 -0.3077 0.5759 -4.0977 C 0 0 -0.2527 0.2465 -2.7688 N 0 0 -0.0504 4.8109 -3.4771 N 0 0 -1.7407 1.3946 3.1531 P 0 0 -0.6367 0.2309 2.9982 O 0 0 0.2876 -0.5285 4.0805 P 0 0 1.2568 -1.4348 3.1622 O 0 0 2.4519 -1.0669 2.1419 P 0 0 0.1723 -1.7895 -0.0673 C 0 0 3 0 0 0 0.7505 -1.2710 -1.2777 O 0 0 -1.1534 -2.4097 -0.4768 C 0 0 3 0 0 0 -0.3015 -1.1064 -2.2460 C 0 0 3 0 0 0 -1.6140 -1.4516 -1.5535 C 0 0 3 0 0 0 1.1296 -2.7807 0.5795 C 0 0 2.3613 -2.1782 0.9689 O 0 0 1.9602 0.2947 1.4206 O 0 0 3.8091 -0.9545 2.7742 O 0 0 1.2658 0.6320 4.6362 O 0 0 -0.4604 -1.2880 5.1360 O 0 0 -2.8809 0.7237 4.0811 O 0 0 -1.1993 2.6979 3.6634 O 0 0 -2.4400 1.4820 1.6996 O 0 0 -2.5179 -2.0886 -2.4397 O 0 0 -2.0740 -2.4451 0.5976 O 0 0 0.0617 3.1130 0.6397 H 0 0 -0.3915 -0.1687 -4.8778 H 0 0 0.0161 5.7553 -3.1228 H 0 0 -0.1078 4.6526 -4.4740 H 0 0 -0.0041 -0.9449 0.6046 H 0 0 -1.0394 -3.4238 -0.8785 H 0 0 -0.0912 -1.7890 -3.0784 H 0 0 -2.1199 -0.5816 -1.1181 H 0 0 1.3887 -3.5696 -0.1349 H 0 0 0.6782 -3.2611 1.4532 H 0 0 2.0786 1.1480 1.8893 H 0 0 0.9176 1.2696 5.2952 H 0 0 -3.2734 -0.1316 3.8049 H 0 0 -3.0708 2.2111 1.5197 H 0 0 -2.7130 -1.4616 -3.1569 H 0 0 -1.6958 -3.0127 1.2903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 32 > 2.23213 > -13.13097 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1401 -4.7820 1.5767 N 0 0 0.9829 -4.2161 1.1599 C 0 0 3.1842 -3.9697 1.9114 C 0 0 0.6879 -2.9099 1.0180 N 0 0 2.9799 -2.5856 1.7965 C 0 0 1.7398 -2.1472 1.3545 C 0 0 3.8079 -1.5174 2.0462 N 0 0 3.0896 -0.4524 1.7604 C 0 0 1.8293 -0.7813 1.3373 N 0 0 4.3846 -4.5024 2.3426 N 0 0 -4.0242 0.3775 -0.3978 P 0 0 -2.7190 -0.2717 -1.0895 O 0 0 -2.3573 -0.5057 -2.6460 P 0 0 -2.2685 0.9737 -3.2844 O 0 0 -1.2242 2.1890 -3.0950 P 0 0 0.7935 2.3704 0.2439 C 0 0 3 0 0 0 1.3253 1.0577 -0.0236 O 0 0 -0.2627 2.2023 1.3309 C 0 0 3 0 0 0 0.7850 0.1409 0.9406 C 0 0 3 0 0 0 0.2331 0.9845 2.0779 C 0 0 3 0 0 0 0.2520 2.9483 -1.0583 C 0 0 -0.7792 2.0998 -1.5469 O 0 0 0.0792 1.6894 -3.9126 O 0 0 -1.7496 3.5267 -3.5289 O 0 0 -0.8242 -1.0164 -2.5964 O 0 0 -3.2956 -1.4355 -3.3595 O 0 0 -3.7502 0.1966 1.1848 O 0 0 -5.3334 -0.1935 -0.8593 O 0 0 -3.8715 1.9694 -0.6257 O 0 0 -0.8347 0.3326 2.7413 O 0 0 -0.3153 3.3322 2.1838 O 0 0 0.1885 -4.9097 0.9070 H 0 0 3.4269 0.5722 1.8419 H 0 0 4.4890 -5.5057 2.4106 H 0 0 5.1576 -3.9001 2.5912 H 0 0 1.6211 2.9982 0.5953 H 0 0 -1.2680 2.0323 0.9313 H 0 0 -0.0076 -0.4345 0.4471 H 0 0 0.9884 1.2611 2.8226 H 0 0 1.0521 2.9991 -1.8043 H 0 0 -0.1589 3.9506 -0.9045 H 0 0 0.4654 0.8117 -3.7077 H 0 0 -0.1666 -0.4927 -2.0915 H 0 0 -2.9195 0.5464 1.5700 H 0 0 -4.1192 2.3489 -1.4953 H 0 0 -0.4800 -0.4837 3.1327 H 0 0 -0.5528 4.1005 1.6371 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 33 > 2.28616 > -13.07694 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3194 -0.4044 -3.2139 N 0 0 -4.6648 0.4945 -2.2621 C 0 0 -3.0995 -1.0103 -3.1324 C 0 0 -3.9542 0.9050 -1.1942 N 0 0 -2.2786 -0.6513 -2.0519 C 0 0 -2.7628 0.2883 -1.1533 C 0 0 -1.0220 -1.0690 -1.6837 N 0 0 -0.7476 -0.3999 -0.5840 C 0 0 -1.7671 0.4420 -0.2264 N 0 0 -2.7030 -1.9355 -4.0795 N 0 0 -0.9453 5.3736 8.7861 P 0 0 -0.0597 5.3401 7.4390 O 0 0 -0.4840 5.4592 5.8868 P 0 0 0.8749 5.1704 5.0663 O 0 0 1.8890 3.9141 5.0697 P 0 0 -0.0822 1.7214 2.4508 C 0 0 3 0 0 0 -0.5117 1.9278 1.0960 O 0 0 -1.3391 1.3877 3.2407 C 0 0 3 0 0 0 -1.8047 1.3165 0.9312 C 0 0 3 0 0 0 -2.1273 0.5861 2.2284 C 0 0 3 0 0 0 0.6495 2.9598 2.9474 C 0 0 1.1339 2.7346 4.2619 O 0 0 3.0804 4.3901 4.0844 O 0 0 2.3612 3.5140 6.4383 O 0 0 -1.3794 4.1374 5.6358 O 0 0 -1.1658 6.7465 5.5247 O 0 0 0.1598 5.3579 9.9661 O 0 0 -1.9750 4.2872 8.8956 O 0 0 -1.5420 6.8731 8.8559 O 0 0 -3.5131 0.6311 2.5206 O 0 0 -1.0579 0.6161 4.3926 O 0 0 -5.6457 0.9431 -2.3771 H 0 0 0.1652 -0.4866 -0.0104 H 0 0 -3.3236 -2.1659 -4.8434 H 0 0 -1.7989 -2.3837 -4.0169 H 0 0 0.6085 0.8679 2.4676 H 0 0 -1.8953 2.2828 3.5427 H 0 0 -2.5222 2.1185 0.7216 H 0 0 -1.8122 -0.4643 2.2243 H 0 0 -0.0133 3.8320 2.9355 H 0 0 1.4892 3.1813 2.2804 H 0 0 2.8599 4.7234 3.1890 H 0 0 -1.0026 3.2597 5.8581 H 0 0 0.8594 6.0454 9.9693 H 0 0 -2.3186 7.1001 8.3013 H 0 0 -3.9787 0.1819 1.7947 H 0 0 -0.4597 1.1371 4.9548 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 34 > 2.32348 > -13.03962 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3747 5.3763 -0.9205 N 0 0 1.4992 4.5673 -0.2787 C 0 0 3.2659 4.8178 -1.7892 C 0 0 1.3660 3.2301 -0.3689 N 0 0 3.2085 3.4258 -1.9574 C 0 0 2.2596 2.7208 -1.2314 C 0 0 3.9491 2.5737 -2.7381 N 0 0 3.4667 1.3754 -2.4883 C 0 0 2.4406 1.4075 -1.5818 N 0 0 4.1821 5.6009 -2.4660 N 0 0 6.7550 1.7668 -0.2041 P 0 0 6.6303 0.5408 -1.2467 O 0 0 7.6950 -0.0794 -2.2909 P 0 0 6.8565 -1.2352 -3.0468 O 0 0 6.0571 -2.5070 -2.4512 P 0 0 2.4696 -1.9285 -1.0256 C 0 0 3 0 0 0 2.6159 -0.6245 -0.4330 O 0 0 1.8238 -1.6987 -2.3852 C 0 0 3 0 0 0 1.6878 0.2784 -1.0668 C 0 0 3 0 0 0 0.8944 -0.5413 -2.0849 C 0 0 3 0 0 0 3.8224 -2.6252 -1.0791 C 0 0 4.7348 -1.8283 -1.8205 O 0 0 5.5005 -3.2496 -3.7752 O 0 0 6.8450 -3.3767 -1.5165 O 0 0 7.8367 1.0749 -3.4132 O 0 0 8.9875 -0.5281 -1.6755 O 0 0 6.7684 3.0766 -1.1498 O 0 0 7.8955 1.6640 0.7649 O 0 0 5.2923 1.8173 0.4822 O 0 0 0.5411 0.1712 -3.2532 O 0 0 1.1228 -2.8439 -2.8375 O 0 0 0.8140 5.0646 0.3993 H 0 0 3.8276 0.4615 -2.9360 H 0 0 4.8432 5.1835 -3.1070 H 0 0 4.1933 6.6005 -2.3157 H 0 0 1.8051 -2.5141 -0.3776 H 0 0 2.5460 -1.4296 -3.1617 H 0 0 1.0146 0.6556 -0.2894 H 0 0 -0.0312 -0.9162 -1.6302 H 0 0 4.2310 -2.7368 -0.0697 H 0 0 3.7308 -3.6147 -1.5386 H 0 0 6.1186 -3.7938 -4.3079 H 0 0 8.5101 0.9697 -4.1185 H 0 0 7.5950 3.3112 -1.6226 H 0 0 5.1397 2.4353 1.2283 H 0 0 -0.0034 0.9289 -2.9795 H 0 0 0.4707 -3.0908 -2.1600 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 35 > 2.34928 > -13.01382 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3911 3.5571 -2.3286 N 0 0 2.8440 2.3403 -2.0999 C 0 0 2.9357 4.6246 -1.6119 C 0 0 1.8724 2.0042 -1.2308 N 0 0 1.9154 4.3802 -0.6789 C 0 0 1.4497 3.0785 -0.5469 C 0 0 1.2521 5.2221 0.1805 N 0 0 0.4043 4.4511 0.8255 C 0 0 0.4856 3.1418 0.4228 N 0 0 3.4689 5.8858 -1.8028 N 0 0 -0.9734 -5.3836 2.3220 P 0 0 -2.3128 -5.1192 1.4639 O 0 0 -3.2954 -3.8401 1.4013 P 0 0 -2.5084 -2.7854 0.4665 O 0 0 -2.0902 -2.8136 -1.0924 P 0 0 -0.3843 -0.2228 0.5960 C 0 0 3 0 0 0 -0.5632 1.0695 -0.0136 O 0 0 0.6874 -0.0114 1.6589 C 0 0 3 0 0 0 -0.3118 2.0672 0.9906 C 0 0 3 0 0 0 0.3589 1.3736 2.1793 C 0 0 3 0 0 0 -0.0438 -1.2446 -0.4779 C 0 0 -1.1884 -1.4836 -1.2920 O 0 0 -1.0315 -4.0323 -1.1963 O 0 0 -3.2415 -2.9144 -2.0507 O 0 0 -4.5089 -4.3463 0.4600 O 0 0 -3.7210 -3.2978 2.7340 O 0 0 -0.4132 -6.8008 1.7862 O 0 0 -1.1734 -5.3326 3.8095 O 0 0 0.1061 -4.3176 1.7701 O 0 0 -0.5823 1.2547 3.2430 O 0 0 1.9913 0.0140 1.0929 O 0 0 3.2441 1.5283 -2.6973 H 0 0 -0.2842 4.7789 1.5927 H 0 0 4.2087 6.0187 -2.4787 H 0 0 3.1374 6.6733 -1.2623 H 0 0 -1.3411 -0.4713 1.0710 H 0 0 0.6559 -0.7867 2.4314 H 0 0 -1.2818 2.5015 1.2619 H 0 0 1.2347 1.9090 2.5615 H 0 0 0.7405 -0.8700 -1.1433 H 0 0 0.2989 -2.1804 -0.0304 H 0 0 -1.3718 -4.9508 -1.2481 H 0 0 -5.2018 -4.9219 0.8488 H 0 0 -0.2336 -6.9089 0.8280 H 0 0 0.3181 -4.3141 0.8127 H 0 0 -0.8070 2.1554 3.5331 H 0 0 2.2149 -0.8936 0.8261 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 36 > 2.41934 > -12.94376 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1104 4.2644 2.5863 N 0 0 0.6483 3.1905 2.9093 C 0 0 -0.3606 4.5172 1.2691 C 0 0 1.2231 2.2890 2.0905 N 0 0 0.1953 3.6334 0.3313 C 0 0 0.9548 2.5750 0.8067 C 0 0 0.1308 3.6003 -1.0396 N 0 0 0.8274 2.5398 -1.3907 C 0 0 1.3579 1.8883 -0.3110 N 0 0 -1.1324 5.5995 0.8899 N 0 0 -2.6327 0.2847 0.1017 P 0 0 -2.4064 -1.2885 -0.1698 O 0 0 -2.8884 -2.6076 0.6228 P 0 0 -2.1585 -3.8093 -0.1689 O 0 0 -0.6754 -4.4417 -0.1239 P 0 0 1.7596 -1.5023 -0.9732 C 0 0 3 0 0 0 1.2746 -0.4325 -0.1422 O 0 0 2.3639 -0.8026 -2.1813 C 0 0 3 0 0 0 2.1675 0.6857 -0.3035 C 0 0 3 0 0 0 3.0221 0.4111 -1.5496 C 0 0 3 0 0 0 0.6252 -2.4689 -1.2735 C 0 0 0.3175 -3.1671 -0.0706 O 0 0 -0.5724 -5.0353 1.3782 O 0 0 -0.3768 -5.4444 -1.2004 O 0 0 -2.0942 -2.5242 2.0279 O 0 0 -4.3756 -2.7635 0.7479 O 0 0 -4.2121 0.4044 0.4216 O 0 0 -2.1566 1.1698 -1.0126 O 0 0 -1.9310 0.5657 1.5289 O 0 0 4.3406 0.0494 -1.1397 O 0 0 1.3386 -0.3905 -3.0752 O 0 0 0.8138 3.0368 3.9701 H 0 0 0.9699 2.2081 -2.4092 H 0 0 -1.3191 5.7824 -0.0867 H 0 0 -1.5162 6.2122 1.5965 H 0 0 2.5423 -2.0130 -0.3966 H 0 0 3.0568 -1.4578 -2.7187 H 0 0 2.8007 0.7328 0.5909 H 0 0 3.1133 1.2628 -2.2296 H 0 0 0.9314 -3.1922 -2.0356 H 0 0 -0.2756 -1.9465 -1.6071 H 0 0 -0.9968 -5.8971 1.5759 H 0 0 -2.4215 -1.9130 2.7216 H 0 0 -4.5961 -0.1501 1.1335 H 0 0 -1.8373 1.4925 1.8359 H 0 0 4.7322 0.8262 -0.7048 H 0 0 1.7650 0.0917 -3.8040 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 37 > 2.4248 > -12.9383 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8623 -2.8228 -1.6595 N 0 0 -0.3332 -2.2667 -0.5452 C 0 0 -1.8763 -2.1710 -2.2969 C 0 0 -0.6655 -1.1099 0.0579 N 0 0 -2.3019 -0.9533 -1.7436 C 0 0 -1.6646 -0.4998 -0.5965 C 0 0 -3.2794 -0.0720 -2.1359 N 0 0 -3.2392 0.8976 -1.2484 C 0 0 -2.2736 0.6887 -0.2968 N 0 0 -2.4493 -2.6978 -3.4390 N 0 0 1.5623 1.0763 -3.0438 P 0 0 3.0724 0.8658 -2.5244 O 0 0 3.7198 -0.0382 -1.3573 P 0 0 2.7735 0.1946 -0.0709 O 0 0 2.8780 -0.3776 1.4363 P 0 0 -0.2453 1.7208 2.3202 C 0 0 3 0 0 0 -0.5722 1.7778 0.9209 O 0 0 -1.2525 0.7400 2.8965 C 0 0 3 0 0 0 -1.9980 1.5987 0.7995 C 0 0 3 0 0 0 -2.5220 1.1292 2.1591 C 0 0 3 0 0 0 1.2200 1.3491 2.4996 C 0 0 1.4491 0.0080 2.0871 O 0 0 2.7648 -1.9785 1.2410 O 0 0 4.0788 0.0741 2.2145 O 0 0 3.3852 -1.5544 -1.8066 O 0 0 5.1775 0.2230 -1.1110 O 0 0 1.7382 2.0051 -4.3561 O 0 0 0.6156 1.6412 -2.0260 O 0 0 1.1149 -0.3476 -3.6599 O 0 0 -3.1479 2.2303 2.8163 O 0 0 -1.3564 0.8501 4.3000 O 0 0 0.4656 -2.8311 -0.0777 H 0 0 -3.8784 1.7702 -1.2443 H 0 0 -2.1138 -3.5777 -3.8065 H 0 0 -3.2004 -2.2123 -3.9104 H 0 0 -0.3937 2.7249 2.7391 H 0 0 -0.9877 -0.2921 2.6437 H 0 0 -2.4160 2.5737 0.5211 H 0 0 -3.2507 0.3140 2.1141 H 0 0 1.5107 1.4303 3.5515 H 0 0 1.8489 2.0221 1.9065 H 0 0 3.5528 -2.4742 0.9324 H 0 0 2.4521 -1.8106 -1.9630 H 0 0 2.3332 1.7016 -5.0743 H 0 0 0.7760 -1.0421 -3.0570 H 0 0 -3.9333 2.4703 2.2953 H 0 0 -2.1028 0.2942 4.5816 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 38 > 2.48837 > -12.87473 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8670 5.4170 1.0986 N 0 0 1.9493 4.7317 1.5370 C 0 0 -0.0352 4.7754 0.3016 C 0 0 2.2895 3.4507 1.2968 N 0 0 0.2291 3.4334 -0.0116 C 0 0 1.3783 2.8571 0.5099 C 0 0 -0.4640 2.5251 -0.7724 N 0 0 0.2416 1.4169 -0.7079 C 0 0 1.3714 1.5655 0.0522 N 0 0 -1.1583 5.4295 -0.1689 N 0 0 -3.7393 1.1299 0.0099 P 0 0 -3.0330 -0.3157 -0.1025 O 0 0 -2.6276 -1.4063 1.0149 P 0 0 -1.9786 -2.6315 0.1909 O 0 0 -1.0337 -2.7092 -1.1147 P 0 0 2.2741 -1.7459 0.8125 C 0 0 3 0 0 0 1.7653 -0.4463 1.1841 O 0 0 3.3187 -1.5095 -0.2773 C 0 0 3 0 0 0 2.3658 0.5502 0.3403 C 0 0 3 0 0 0 2.9108 -0.1809 -0.8775 C 0 0 3 0 0 0 1.0930 -2.6456 0.4520 C 0 0 0.3897 -2.0993 -0.6542 O 0 0 -0.7446 -4.2926 -1.2770 O 0 0 -1.6056 -2.0622 -2.3430 O 0 0 -1.3704 -0.7276 1.7693 O 0 0 -3.7472 -1.8078 1.9311 O 0 0 -5.1692 0.8442 0.7058 O 0 0 -3.8224 1.8900 -1.2819 O 0 0 -2.9081 1.8905 1.1694 O 0 0 4.0149 0.4988 -1.4507 O 0 0 3.3560 -2.5402 -1.2448 O 0 0 2.6330 5.2908 2.1666 H 0 0 -0.0225 0.4868 -1.1900 H 0 0 -1.3147 6.3966 0.0801 H 0 0 -1.8262 4.9496 -0.7570 H 0 0 2.7630 -2.1696 1.6974 H 0 0 4.3166 -1.4393 0.1730 H 0 0 3.1754 1.0236 0.9084 H 0 0 2.1694 -0.3259 -1.6696 H 0 0 0.4099 -2.7163 1.3037 H 0 0 1.4357 -3.6535 0.1984 H 0 0 -1.4189 -4.8534 -1.7160 H 0 0 -0.5986 -0.4358 1.2404 H 0 0 -5.9074 0.5102 0.1531 H 0 0 -2.8212 1.4641 2.0483 H 0 0 4.6900 0.6217 -0.7620 H 0 0 3.9807 -2.2674 -1.9384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 39 > 2.54128 > -12.82182 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2440 2.9475 -0.7079 N 0 0 2.4051 2.8008 0.3450 C 0 0 3.2685 1.9773 -1.6672 C 0 0 1.5485 1.7946 0.6049 N 0 0 2.4105 0.8814 -1.4899 C 0 0 1.6051 0.8647 -0.3613 C 0 0 2.1959 -0.2418 -2.2512 N 0 0 1.2818 -0.9290 -1.5989 C 0 0 0.8917 -0.3024 -0.4464 N 0 0 4.1068 2.0830 -2.7609 N 0 0 2.8516 -9.8275 1.1031 P 0 0 1.8452 -8.5828 0.9035 O 0 0 1.6469 -7.5558 -0.3247 P 0 0 0.5494 -6.4987 0.2038 O 0 0 -1.0137 -6.6826 0.5676 P 0 0 -1.0678 -2.8444 0.8369 C 0 0 3 0 0 0 -0.9367 -1.7485 -0.0790 O 0 0 0.2187 -2.8500 1.6567 C 0 0 3 0 0 0 -0.0919 -0.7530 0.5254 C 0 0 3 0 0 0 0.5311 -1.3717 1.7805 C 0 0 3 0 0 0 -1.3659 -4.1199 0.0661 C 0 0 -1.5019 -5.1977 0.9790 O 0 0 -1.7097 -6.9503 -0.8676 O 0 0 -1.2851 -7.7391 1.5987 O 0 0 3.0164 -6.6966 -0.3306 O 0 0 1.3121 -8.2030 -1.6366 O 0 0 4.3081 -9.1356 1.2099 O 0 0 2.7360 -10.8925 0.0518 O 0 0 2.5638 -10.3399 2.6079 O 0 0 -0.1319 -0.8558 2.9320 O 0 0 1.2779 -3.5092 0.9738 O 0 0 2.4276 3.6021 1.0757 H 0 0 0.8752 -1.8788 -1.9186 H 0 0 4.7072 2.8909 -2.8544 H 0 0 4.1222 1.3632 -3.4708 H 0 0 -1.9108 -2.6141 1.5017 H 0 0 0.0778 -3.3486 2.6206 H 0 0 -0.7248 0.1121 0.7570 H 0 0 1.6018 -1.1682 1.8870 H 0 0 -2.3043 -4.0129 -0.4892 H 0 0 -0.5880 -4.3235 -0.6782 H 0 0 -2.6513 -7.2238 -0.8930 H 0 0 3.2927 -6.2415 0.4931 H 0 0 4.4495 -8.4301 1.8764 H 0 0 2.9784 -11.1752 2.9117 H 0 0 0.0568 0.0975 2.9722 H 0 0 1.3739 -3.1087 0.0943 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 40 > 2.56037 > -12.80273 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3386 5.7268 -1.8984 N 0 0 0.0012 4.7964 -2.8218 C 0 0 -0.6719 5.3124 -0.6420 C 0 0 0.0649 3.4579 -2.6849 N 0 0 -0.6397 3.9311 -0.3953 C 0 0 -0.2724 3.0937 -1.4380 C 0 0 -0.9130 3.2002 0.7352 N 0 0 -0.7136 1.9461 0.3888 C 0 0 -0.3186 1.8262 -0.9162 N 0 0 -1.0222 6.2249 0.3350 N 0 0 2.5177 1.2742 3.0610 P 0 0 1.0531 0.6439 3.3162 O 0 0 0.4808 -0.2073 4.5648 P 0 0 -0.9481 -0.7476 4.0446 O 0 0 -1.3896 -1.8048 2.9081 P 0 0 0.1156 -1.5305 -0.6945 C 0 0 3 0 0 0 -0.7804 -0.4770 -1.0963 O 0 0 1.4562 -0.8528 -0.4575 C 0 0 3 0 0 0 0.0024 0.6072 -1.6395 C 0 0 3 0 0 0 1.4651 0.1644 -1.5778 C 0 0 3 0 0 0 -0.4570 -2.2723 0.5052 C 0 0 -0.4460 -1.4308 1.6507 O 0 0 -0.7846 -3.2083 3.4382 O 0 0 -2.8604 -1.8297 2.6102 O 0 0 1.4100 -1.5300 4.5849 O 0 0 0.4251 0.5390 5.8656 O 0 0 2.7245 2.2876 4.3033 O 0 0 3.6258 0.2805 2.8748 O 0 0 2.2975 2.2769 1.8134 O 0 0 2.3832 1.2094 -1.3303 O 0 0 2.5353 -1.7594 -0.5805 O 0 0 0.2569 5.1833 -3.8025 H 0 0 -0.8359 1.0974 1.0454 H 0 0 -1.0300 7.2117 0.1162 H 0 0 -1.2657 5.9169 1.2666 H 0 0 0.1832 -2.2370 -1.5322 H 0 0 1.5281 -0.3547 0.5148 H 0 0 -0.3158 0.7558 -2.6774 H 0 0 1.7566 -0.3225 -2.5175 H 0 0 0.1416 -3.1610 0.7275 H 0 0 -1.4877 -2.5784 0.2992 H 0 0 -1.2616 -3.6904 4.1468 H 0 0 2.3049 -1.4744 4.9826 H 0 0 2.9906 1.9224 5.1736 H 0 0 2.2790 1.9107 0.9040 H 0 0 2.3181 1.8357 -2.0713 H 0 0 2.4366 -2.4286 0.1179 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 41 > 2.58315 > -12.77995 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9083 1.4042 -3.5956 N 0 0 -2.4587 0.2080 -3.1489 C 0 0 -2.1730 2.5219 -3.3277 C 0 0 -1.3429 -0.0624 -2.4456 N 0 0 -0.9875 2.3479 -2.5967 C 0 0 -0.6517 1.0613 -2.2005 C 0 0 -0.0395 3.2476 -2.1717 N 0 0 0.8529 2.5254 -1.5289 C 0 0 0.5246 1.1955 -1.5135 N 0 0 -2.5902 3.7656 -3.7632 N 0 0 1.0239 1.7627 3.3942 P 0 0 -0.4757 1.2863 3.7518 O 0 0 -1.6514 0.6546 2.8460 P 0 0 -1.1158 -0.8089 2.4236 O 0 0 -1.8325 -1.9748 1.5630 P 0 0 0.6651 -2.0377 -0.3407 C 0 0 3 0 0 0 0.4136 -0.6459 -0.0649 O 0 0 2.0275 -2.0740 -1.0184 C 0 0 3 0 0 0 1.2982 0.1559 -0.8642 C 0 0 3 0 0 0 2.0088 -0.7896 -1.8207 C 0 0 3 0 0 0 0.6219 -2.8265 0.9646 C 0 0 -0.7058 -3.1194 1.3929 O 0 0 -2.8586 -2.6316 2.6277 O 0 0 -2.4837 -1.5118 0.2925 O 0 0 -2.8189 0.3359 3.9179 O 0 0 -2.0846 1.5157 1.6951 O 0 0 1.7264 0.4331 2.8043 O 0 0 1.7554 2.3984 4.5404 O 0 0 0.8590 2.7133 2.0987 O 0 0 3.3166 -0.3413 -2.1312 O 0 0 2.1649 -3.1973 -1.8683 O 0 0 -3.0822 -0.6460 -3.3906 H 0 0 1.7468 2.9090 -1.0560 H 0 0 -2.0441 4.5924 -3.5627 H 0 0 -3.4518 3.8493 -4.2852 H 0 0 -0.1214 -2.3941 -1.0172 H 0 0 2.8543 -2.0755 -0.2978 H 0 0 2.0029 0.6489 -0.1837 H 0 0 1.4713 -0.9249 -2.7662 H 0 0 1.1192 -3.7932 0.8382 H 0 0 1.1272 -2.2912 1.7742 H 0 0 -3.5177 -3.2838 2.3081 H 0 0 -2.6077 -0.2238 4.6951 H 0 0 1.2975 -0.0307 2.0549 H 0 0 1.6362 3.2185 1.7785 H 0 0 3.8084 -0.2336 -1.2994 H 0 0 2.0905 -3.9946 -1.3170 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 42 > 2.60178 > -12.76132 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8233 -0.0483 -3.4920 N 0 0 -0.2883 0.1591 -2.2657 C 0 0 -2.1778 -0.1687 -3.6034 C 0 0 -0.9177 0.2718 -1.0809 N 0 0 -2.9289 -0.0673 -2.4222 C 0 0 -2.2452 0.1495 -1.2346 C 0 0 -4.2819 -0.1451 -2.1945 N 0 0 -4.4197 0.0215 -0.8966 C 0 0 -3.2154 0.2073 -0.2707 N 0 0 -2.7714 -0.3816 -4.8332 N 0 0 -6.9400 4.5593 5.7757 P 0 0 -6.1004 3.3849 6.4953 O 0 0 -4.8730 2.4824 5.9635 P 0 0 -3.6314 3.5077 5.8461 O 0 0 -2.0855 3.2416 5.4644 P 0 0 -1.1771 1.1836 2.3310 C 0 0 3 0 0 0 -2.1727 1.5445 1.3552 O 0 0 -1.6943 -0.0751 3.0149 C 0 0 3 0 0 0 -3.0416 0.4158 1.1534 C 0 0 3 0 0 0 -2.4168 -0.7667 1.8803 C 0 0 3 0 0 0 -0.9414 2.3565 3.2732 C 0 0 -2.1487 2.6570 3.9613 O 0 0 -1.4867 4.7316 5.2780 O 0 0 -1.3426 2.3878 6.4510 O 0 0 -4.4927 1.5736 7.2452 O 0 0 -5.1632 1.7038 4.7133 O 0 0 -7.8763 5.1375 6.9603 O 0 0 -7.6924 4.1384 4.5471 O 0 0 -5.8729 5.7477 5.5332 O 0 0 -3.4034 -1.6529 2.3789 O 0 0 -0.6363 -0.8750 3.5092 O 0 0 0.7923 0.2458 -2.2354 H 0 0 -5.3590 0.0172 -0.3606 H 0 0 -2.1958 -0.4480 -5.6616 H 0 0 -3.7751 -0.4729 -4.9138 H 0 0 -0.2443 0.9765 1.7917 H 0 0 -2.3856 0.1328 3.8399 H 0 0 -4.0221 0.6746 1.5722 H 0 0 -1.7190 -1.3427 1.2611 H 0 0 -0.6551 3.2496 2.7090 H 0 0 -0.1477 2.1193 3.9886 H 0 0 -1.9344 5.3466 4.6588 H 0 0 -4.2887 2.0167 8.0961 H 0 0 -7.4534 5.4467 7.7896 H 0 0 -5.2545 5.6811 4.7748 H 0 0 -3.8925 -2.0037 1.6152 H 0 0 -0.1682 -0.3551 4.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 43 > 2.67561 > -12.68749 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.2375 -3.5630 2.6979 N 0 0 3.7968 -2.7761 1.6885 C 0 0 3.7639 -3.3398 3.9578 C 0 0 2.9174 -1.7580 1.7387 N 0 0 2.8422 -2.2940 4.1193 C 0 0 2.4764 -1.5721 2.9923 C 0 0 2.1923 -1.8155 5.2320 N 0 0 1.4446 -0.8263 4.7919 C 0 0 1.5750 -0.6445 3.4404 N 0 0 4.1830 -4.1194 5.0194 N 0 0 -5.7033 0.1407 -4.4389 P 0 0 -4.4196 0.6422 -3.6038 O 0 0 -4.0134 2.0794 -2.9945 P 0 0 -2.5353 1.8660 -2.3856 O 0 0 -1.1594 1.3370 -3.0422 P 0 0 0.6628 0.4679 0.3442 C 0 0 3 0 0 0 0.2887 -0.2833 1.5090 O 0 0 1.0806 1.8420 0.8497 C 0 0 3 0 0 0 0.8653 0.3536 2.6633 C 0 0 3 0 0 0 1.7468 1.4907 2.1622 C 0 0 3 0 0 0 -0.5016 0.4960 -0.6342 C 0 0 -0.1218 1.1914 -1.8110 O 0 0 -1.4955 -0.1846 -3.4746 O 0 0 -0.6524 2.1888 -4.1708 O 0 0 -3.7619 2.9974 -4.3010 O 0 0 -5.0052 2.6470 -2.0211 O 0 0 -6.9635 0.5985 -3.5353 O 0 0 -5.6967 -1.3205 -4.7817 O 0 0 -5.7864 1.1228 -5.7184 O 0 0 1.7230 2.5948 3.0500 O 0 0 1.9909 2.4807 -0.0251 O 0 0 4.2079 -2.9972 0.7095 H 0 0 0.7916 -0.2145 5.3996 H 0 0 4.8463 -4.8655 4.8604 H 0 0 3.8291 -3.9556 5.9523 H 0 0 1.5167 -0.0315 -0.1326 H 0 0 0.2242 2.5078 1.0133 H 0 0 0.0391 0.7263 3.2807 H 0 0 2.7926 1.1998 2.0086 H 0 0 -1.3722 0.9828 -0.1810 H 0 0 -0.7971 -0.5279 -0.8861 H 0 0 -1.8822 -0.7990 -2.8157 H 0 0 -3.1276 2.6910 -4.9835 H 0 0 -7.0478 1.5434 -3.2845 H 0 0 -5.1992 0.9537 -6.4858 H 0 0 2.0864 2.2926 3.8999 H 0 0 1.5439 2.5945 -0.8811 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 44 > 2.72003 > -12.64307 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4756 0.3349 4.9204 N 0 0 1.6258 0.3259 4.2057 C 0 0 -0.6883 -0.0021 4.2931 C 0 0 1.8076 0.0219 2.9061 N 0 0 -0.6074 -0.3390 2.9334 C 0 0 0.6401 -0.3016 2.3288 C 0 0 -1.5705 -0.7146 2.0289 N 0 0 -0.9241 -0.8983 0.8973 C 0 0 0.4171 -0.6567 1.0245 N 0 0 -1.8883 -0.0050 4.9789 N 0 0 -1.4144 2.9963 0.5580 P 0 0 -1.2436 2.1380 -0.7952 O 0 0 -2.2239 1.8692 -2.0473 P 0 0 -1.4288 0.7993 -2.9561 O 0 0 -0.0860 0.9558 -3.8388 P 0 0 1.3453 -1.4109 -2.2425 C 0 0 3 0 0 0 0.8123 -0.4804 -1.2843 O 0 0 1.6749 -2.6561 -1.4262 C 0 0 3 0 0 0 1.4311 -0.7268 -0.0133 C 0 0 3 0 0 0 2.1364 -2.0812 -0.0998 C 0 0 3 0 0 0 0.3265 -1.6216 -3.3560 C 0 0 0.3197 -0.5425 -4.2889 O 0 0 -0.6235 1.6181 -5.2135 O 0 0 1.0144 1.7389 -3.1819 O 0 0 -3.4285 0.9972 -1.4140 O 0 0 -2.6666 3.1028 -2.7785 O 0 0 -1.8592 4.4611 0.0378 O 0 0 -0.2075 3.0078 1.4506 O 0 0 -2.7542 2.4259 1.2570 O 0 0 3.5446 -1.8689 -0.1558 O 0 0 0.5271 -3.4718 -1.2247 O 0 0 2.5195 0.6014 4.7550 H 0 0 -1.3810 -1.1958 -0.0363 H 0 0 -1.9050 0.2465 5.9577 H 0 0 -2.7494 -0.2540 4.5113 H 0 0 2.2632 -0.9604 -2.6405 H 0 0 2.4344 -3.2665 -1.9244 H 0 0 2.1326 0.0961 0.1685 H 0 0 1.9271 -2.7399 0.7497 H 0 0 -0.6882 -1.7372 -2.9611 H 0 0 0.5764 -2.5206 -3.9280 H 0 0 -1.3443 1.1686 -5.7038 H 0 0 -3.2141 0.1724 -0.9291 H 0 0 -2.6462 4.5391 -0.5424 H 0 0 -2.7027 1.5940 1.7738 H 0 0 3.8112 -1.4676 0.6891 H 0 0 -0.1709 -2.9277 -0.8257 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 45 > 2.75709 > -12.60601 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2035 3.7286 -3.7585 N 0 0 -0.5314 3.7593 -2.5836 C 0 0 -1.5809 2.5201 -4.2670 C 0 0 -0.1599 2.7294 -1.7996 N 0 0 -1.2397 1.3791 -3.5242 C 0 0 -0.5507 1.5617 -2.3342 C 0 0 -1.4615 0.0425 -3.7521 N 0 0 -0.9171 -0.5757 -2.7254 C 0 0 -0.3548 0.3000 -1.8353 N 0 0 -2.2687 2.4399 -5.4634 N 0 0 -2.8715 -6.5061 -2.7675 P 0 0 -1.4967 -7.3496 -2.6720 O 0 0 0.0182 -6.9403 -3.0516 P 0 0 0.4450 -5.9146 -1.8799 O 0 0 0.5623 -6.0881 -0.2787 P 0 0 0.6143 -2.2010 0.2009 C 0 0 3 0 0 0 -0.3353 -1.1373 0.0240 O 0 0 1.7410 -1.9268 -0.7853 C 0 0 3 0 0 0 0.3344 -0.0216 -0.5976 C 0 0 3 0 0 0 1.8034 -0.4151 -0.7442 C 0 0 3 0 0 0 -0.0683 -3.5445 -0.0073 C 0 0 0.8527 -4.5907 0.2606 O 0 0 -0.9524 -6.3902 0.2005 O 0 0 1.5706 -7.1044 0.1723 O 0 0 0.8647 -8.2751 -2.7120 O 0 0 0.2081 -6.4125 -4.4431 O 0 0 -3.9830 -7.5548 -2.2423 O 0 0 -2.8498 -5.1863 -2.0550 O 0 0 -3.1487 -6.4263 -4.3575 O 0 0 2.4214 0.1357 -1.8898 O 0 0 2.9543 -2.5156 -0.3568 O 0 0 -0.2562 4.7463 -2.2277 H 0 0 -0.9029 -1.6471 -2.5816 H 0 0 -2.4962 3.2866 -5.9669 H 0 0 -2.5479 1.5436 -5.8386 H 0 0 0.9962 -2.1515 1.2294 H 0 0 1.5124 -2.2907 -1.7936 H 0 0 0.2270 0.8417 0.0685 H 0 0 2.3697 -0.0838 0.1355 H 0 0 -0.9234 -3.6416 0.6704 H 0 0 -0.4565 -3.6259 -1.0281 H 0 0 -1.3117 -7.2961 0.0906 H 0 0 0.8525 -9.0192 -3.3509 H 0 0 -4.9062 -7.2455 -2.1240 H 0 0 -3.9003 -5.8861 -4.6816 H 0 0 3.3218 -0.2273 -1.9414 H 0 0 3.6503 -2.2339 -0.9744 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 46 > 2.80525 > -12.55785 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7589 -2.5388 0.8352 N 0 0 3.5033 -1.2307 0.5983 C 0 0 2.7910 -3.2993 1.4238 C 0 0 2.3858 -0.5297 0.8672 N 0 0 1.5826 -2.6612 1.7448 C 0 0 1.4599 -1.3127 1.4418 C 0 0 0.4326 -3.1309 2.3328 N 0 0 -0.3732 -2.0920 2.3862 C 0 0 0.2016 -0.9672 1.8561 N 0 0 3.0055 -4.6393 1.6867 N 0 0 -3.7829 -1.4391 -1.7996 P 0 0 -3.8668 0.1475 -2.0769 O 0 0 -2.9168 1.1435 -2.9192 P 0 0 -1.4257 0.8258 -2.3957 O 0 0 0.0032 1.4850 -2.7506 P 0 0 0.2063 2.1662 0.4632 C 0 0 3 0 0 0 -0.2972 0.8176 0.4189 O 0 0 -0.0658 2.6475 1.8810 C 0 0 3 0 0 0 -0.4391 0.3302 1.7630 C 0 0 3 0 0 0 0.1507 1.3853 2.6865 C 0 0 3 0 0 0 -0.5004 3.0016 -0.5971 C 0 0 0.0798 2.8499 -1.8897 O 0 0 1.0598 0.4954 -2.0297 O 0 0 0.2538 1.6595 -4.2209 O 0 0 -2.9346 0.5199 -4.4108 O 0 0 -3.3159 2.5886 -2.8485 O 0 0 -2.4918 -1.5993 -0.8394 O 0 0 -3.7441 -2.2979 -3.0300 O 0 0 -5.0206 -1.7488 -0.8086 O 0 0 -0.5477 1.4482 3.9177 O 0 0 0.8400 3.6603 2.2778 O 0 0 4.3076 -0.6744 0.1291 H 0 0 -1.3754 -2.0962 2.7928 H 0 0 3.8897 -5.0619 1.4388 H 0 0 2.2856 -5.2012 2.1203 H 0 0 1.2830 2.1328 0.2563 H 0 0 -1.0892 3.0210 2.0091 H 0 0 -1.5100 0.1842 1.9499 H 0 0 1.2141 1.2326 2.9043 H 0 0 -0.4154 4.0658 -0.3557 H 0 0 -1.5653 2.7572 -0.6543 H 0 0 2.0131 0.5837 -2.2422 H 0 0 -2.6879 -0.4215 -4.5337 H 0 0 -2.4538 -1.0801 -0.0084 H 0 0 -5.9208 -1.8373 -1.1879 H 0 0 -0.4481 0.5846 4.3534 H 0 0 0.7091 4.4206 1.6864 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 47 > 2.83315 > -12.52995 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0636 -2.0661 -1.4568 N 0 0 5.1822 -2.6702 -2.2884 C 0 0 5.5873 -1.4231 -0.3515 C 0 0 3.8410 -2.7399 -2.1874 N 0 0 4.1978 -1.4352 -0.1541 C 0 0 3.4155 -2.0982 -1.0881 C 0 0 3.4121 -0.8901 0.8325 N 0 0 2.1784 -1.2128 0.5060 C 0 0 2.1273 -1.9521 -0.6452 N 0 0 6.4481 -0.7916 0.5265 N 0 0 -4.5661 4.2888 1.0389 P 0 0 -4.1706 2.8262 1.5959 O 0 0 -2.7518 2.0789 1.7774 P 0 0 -3.1709 0.5993 2.2729 O 0 0 -4.1143 -0.5282 1.6019 P 0 0 -1.2567 -2.1175 -0.5936 C 0 0 3 0 0 0 -0.0372 -2.8172 -0.3001 O 0 0 -0.8419 -0.9187 -1.4342 C 0 0 3 0 0 0 0.9435 -2.4797 -1.3032 C 0 0 3 0 0 0 0.2915 -1.4883 -2.2651 C 0 0 3 0 0 0 -1.9606 -1.7473 0.7040 C 0 0 -3.2172 -1.1558 0.4114 O 0 0 -4.1614 -1.6900 2.7267 O 0 0 -5.4639 -0.0288 1.1749 O 0 0 -2.2469 1.8396 0.2611 O 0 0 -1.7667 2.7767 2.6680 O 0 0 -3.6511 5.2904 1.9169 O 0 0 -6.0373 4.5819 1.0674 O 0 0 -3.8870 4.3383 -0.4266 O 0 0 -0.2023 -2.1919 -3.4037 O 0 0 -1.8901 -0.4045 -2.2273 O 0 0 5.6167 -3.1644 -3.1507 H 0 0 1.2950 -0.9378 1.0656 H 0 0 6.0921 -0.3142 1.3436 H 0 0 7.4432 -0.8068 0.3493 H 0 0 -1.9111 -2.7814 -1.1731 H 0 0 -0.4519 -0.1161 -0.7969 H 0 0 1.2332 -3.4132 -1.7991 H 0 0 0.9682 -0.7144 -2.6398 H 0 0 -1.3479 -1.0588 1.2960 H 0 0 -2.1166 -2.6456 1.3111 H 0 0 -4.7948 -2.4305 2.6153 H 0 0 -1.8530 2.5910 -0.2311 H 0 0 -3.7963 6.2571 1.8375 H 0 0 -4.0813 5.0999 -1.0133 H 0 0 -0.7722 -2.9171 -3.0979 H 0 0 -2.6057 -0.1344 -1.6268 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 48 > 2.8467 > -12.5164 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.4725 1.4449 -0.6559 N 0 0 5.7619 0.9248 -1.6848 C 0 0 5.9637 1.3491 0.6067 C 0 0 4.5712 0.2961 -1.6535 N 0 0 4.7211 0.7115 0.7485 C 0 0 4.1064 0.2271 -0.3965 C 0 0 3.9491 0.4526 1.8560 N 0 0 2.8896 -0.1787 1.3955 C 0 0 2.9351 -0.3356 0.0360 N 0 0 6.6556 1.8605 1.6887 N 0 0 -1.3779 1.5955 1.9051 P 0 0 -1.5998 0.5764 3.1360 O 0 0 -2.9286 -0.0832 3.7726 P 0 0 -3.4265 -1.1293 2.6484 O 0 0 -2.7383 -2.4092 1.9457 P 0 0 -0.0635 -2.1322 -0.4280 C 0 0 3 0 0 0 0.6541 -0.8987 -0.2043 O 0 0 0.8165 -2.9961 -1.3302 C 0 0 3 0 0 0 1.9561 -0.9933 -0.8045 C 0 0 3 0 0 0 2.2159 -2.4720 -1.0772 C 0 0 3 0 0 0 -0.3345 -2.7606 0.9357 C 0 0 -1.2298 -1.9125 1.6471 O 0 0 -2.5528 -3.4606 3.1604 O 0 0 -3.4797 -2.9480 0.7572 O 0 0 -2.3496 -1.0339 4.9450 O 0 0 -3.9752 0.8940 4.2212 O 0 0 -2.2043 0.9311 0.6847 O 0 0 0.0515 1.9180 1.5848 O 0 0 -2.2801 2.8786 2.2976 O 0 0 2.7573 -3.1148 0.0710 O 0 0 0.4628 -2.7769 -2.6943 O 0 0 6.2142 1.0297 -2.6650 H 0 0 2.0697 -0.5429 1.9997 H 0 0 6.2766 1.7875 2.6234 H 0 0 7.5504 2.3079 1.5441 H 0 0 -1.0103 -1.8670 -0.9122 H 0 0 0.7012 -4.0651 -1.1276 H 0 0 1.8987 -0.4306 -1.7443 H 0 0 2.9081 -2.6094 -1.9140 H 0 0 -0.7666 -3.7611 0.8311 H 0 0 0.5761 -2.8342 1.5366 H 0 0 -3.3286 -3.9816 3.4585 H 0 0 -2.0946 -0.6290 5.8010 H 0 0 -1.7982 0.1902 0.1871 H 0 0 -1.9250 3.5264 2.9426 H 0 0 2.8665 -4.0563 -0.1467 H 0 0 0.4662 -1.8201 -2.8659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 49 > 2.91806 > -12.44504 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6323 -3.0953 5.2844 N 0 0 2.9670 -1.9373 5.5073 C 0 0 3.6781 -3.5912 4.0142 C 0 0 2.3097 -1.1605 4.6248 N 0 0 3.0218 -2.8546 3.0162 C 0 0 2.3770 -1.6845 3.3909 C 0 0 2.8848 -3.0709 1.6659 N 0 0 2.1745 -2.0537 1.2269 C 0 0 1.8353 -1.1903 2.2348 N 0 0 4.3463 -4.7685 3.7364 N 0 0 -4.8063 -0.8075 -5.0546 P 0 0 -3.3163 -0.7372 -4.4404 O 0 0 -2.3917 0.5293 -4.0575 P 0 0 -3.1832 1.2632 -2.8589 O 0 0 -2.8193 2.5345 -1.9342 P 0 0 -0.0112 0.8062 0.1853 C 0 0 3 0 0 0 -0.0335 -0.2008 1.2085 O 0 0 0.8307 1.9460 0.7399 C 0 0 3 0 0 0 1.0697 0.0356 2.1026 C 0 0 3 0 0 0 1.8787 1.1913 1.5276 C 0 0 3 0 0 0 -1.4353 1.2073 -0.1653 C 0 0 -1.4199 2.1566 -1.2198 O 0 0 -2.3960 3.6724 -3.0025 O 0 0 -3.9146 2.9527 -0.9960 O 0 0 -1.1189 -0.1493 -3.3281 O 0 0 -2.0428 1.4161 -5.2173 O 0 0 -5.1239 -2.3922 -5.0973 O 0 0 -4.9826 -0.1092 -6.3713 O 0 0 -5.7699 -0.2693 -3.8750 O 0 0 2.4207 2.0071 2.5517 O 0 0 1.4252 2.7194 -0.2850 O 0 0 2.9635 -1.5904 6.5349 H 0 0 1.8821 -1.8925 0.1983 H 0 0 4.8083 -5.2686 4.4833 H 0 0 4.3779 -5.1353 2.7949 H 0 0 0.4709 0.3829 -0.7059 H 0 0 0.2565 2.6119 1.3954 H 0 0 0.6499 0.2766 3.0860 H 0 0 2.7016 0.8653 0.8797 H 0 0 -1.9438 1.6393 0.7038 H 0 0 -2.0103 0.3250 -0.4678 H 0 0 -1.6904 3.4727 -3.6539 H 0 0 -1.2734 -0.7641 -2.5798 H 0 0 -5.0436 -2.9127 -4.2698 H 0 0 -5.8342 0.6969 -3.7189 H 0 0 3.0176 1.4519 3.0821 H 0 0 0.7060 3.1155 -0.8061 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 50 > 2.96375 > -12.39935 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4781 1.0424 1.2853 N 0 0 2.1455 0.8155 1.2326 C 0 0 4.3140 0.1789 0.6406 C 0 0 1.4863 -0.1788 0.6100 N 0 0 3.7231 -0.8975 -0.0400 C 0 0 2.3394 -1.0067 -0.0108 C 0 0 4.2746 -1.9213 -0.7708 N 0 0 3.2505 -2.6380 -1.1793 C 0 0 2.0532 -2.1268 -0.7448 N 0 0 5.6831 0.3682 0.6651 N 0 0 -0.7295 3.1680 -0.7146 P 0 0 -1.5309 2.2560 0.3504 O 0 0 -2.1664 2.6509 1.7828 P 0 0 -2.6751 1.2459 2.3930 O 0 0 -3.7942 0.1987 1.8861 P 0 0 -1.3073 -2.0692 -0.1725 C 0 0 3 0 0 0 -0.0545 -2.7024 0.1347 O 0 0 -1.0363 -1.1739 -1.3708 C 0 0 3 0 0 0 0.7586 -2.7066 -1.0555 C 0 0 3 0 0 0 -0.0457 -2.0091 -2.1525 C 0 0 3 0 0 0 -1.8230 -1.3294 1.0530 C 0 0 -3.0489 -0.6811 0.7502 O 0 0 -3.9454 -0.8224 3.1319 O 0 0 -5.0850 0.8199 1.4381 O 0 0 -0.8722 2.9919 2.6896 O 0 0 -3.2091 3.7289 1.7447 O 0 0 -0.5787 2.2475 -2.0327 O 0 0 0.5706 3.7180 -0.2024 O 0 0 -1.7862 4.3035 -1.1674 O 0 0 0.7499 -1.2288 -3.0229 O 0 0 -2.2177 -0.9297 -2.1107 O 0 0 1.5275 1.5311 1.7633 H 0 0 3.3127 -3.5288 -1.7896 H 0 0 6.0694 1.1564 1.1663 H 0 0 6.3010 -0.2724 0.1858 H 0 0 -2.0307 -2.8492 -0.4453 H 0 0 -0.6041 -0.2131 -1.0784 H 0 0 0.9341 -3.7549 -1.3250 H 0 0 -0.5740 -2.7546 -2.7599 H 0 0 -1.0919 -0.5917 1.3974 H 0 0 -1.9742 -2.0378 1.8747 H 0 0 -4.4962 -0.5549 3.8981 H 0 0 -0.4381 3.8653 2.5855 H 0 0 -1.3860 1.8713 -2.4432 H 0 0 -2.6562 4.0261 -1.5254 H 0 0 0.1511 -0.7635 -3.6311 H 0 0 -1.9652 -0.4446 -2.9145 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 51 > 2.99773 > -12.36537 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8574 -4.0360 4.1974 N 0 0 1.0792 -3.0156 4.6300 C 0 0 2.4105 -3.9556 2.9526 C 0 0 0.7488 -1.8776 3.9894 N 0 0 2.1273 -2.8053 2.2000 C 0 0 1.3103 -1.8400 2.7710 C 0 0 2.5214 -2.4219 0.9405 N 0 0 1.9577 -1.2487 0.7488 C 0 0 1.2074 -0.8555 1.8258 N 0 0 3.2137 -4.9703 2.4668 N 0 0 -2.4229 -1.6348 -1.7904 P 0 0 -2.9870 -1.2890 -3.2602 O 0 0 -3.3710 0.1029 -3.9778 P 0 0 -2.0147 0.9773 -3.9677 O 0 0 -1.5522 2.2055 -3.0261 P 0 0 -0.0217 1.8444 0.1925 C 0 0 3 0 0 0 -0.3283 0.5539 0.7510 O 0 0 0.5395 2.6601 1.3438 C 0 0 3 0 0 0 0.4537 0.3787 1.9464 C 0 0 3 0 0 0 1.3315 1.6150 2.0992 C 0 0 3 0 0 0 -1.2779 2.4444 -0.4200 C 0 0 -1.6825 1.6376 -1.5206 O 0 0 0.0428 2.2830 -3.2816 O 0 0 -2.2876 3.4888 -3.2848 O 0 0 -3.5268 -0.3206 -5.5308 O 0 0 -4.5720 0.7972 -3.4047 O 0 0 -2.3987 -3.2508 -1.7667 O 0 0 -3.1891 -1.0052 -0.6639 O 0 0 -0.8578 -1.2395 -1.8484 O 0 0 1.4780 1.9816 3.4603 O 0 0 1.3793 3.7052 0.8916 O 0 0 0.6669 -3.1326 5.6264 H 0 0 2.0567 -0.6446 -0.1429 H 0 0 3.3983 -5.7813 3.0415 H 0 0 3.6209 -4.9076 1.5435 H 0 0 0.7314 1.6901 -0.5903 H 0 0 -0.2458 3.0881 1.9787 H 0 0 -0.2460 0.2673 2.7826 H 0 0 2.3335 1.4938 1.6710 H 0 0 -1.1065 3.4741 -0.7493 H 0 0 -2.1031 2.4407 0.2992 H 0 0 0.5815 1.4730 -3.1560 H 0 0 -2.7816 -0.7811 -5.9720 H 0 0 -1.9178 -3.7275 -2.4764 H 0 0 -0.3349 -1.2635 -1.0193 H 0 0 1.9077 1.2383 3.9170 H 0 0 0.8336 4.3145 0.3660 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 52 > 3.01062 > -12.35248 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1902 -0.8902 5.2410 N 0 0 1.4250 -1.0922 4.7229 C 0 0 -0.8288 -0.5585 4.3961 C 0 0 1.8233 -1.0116 3.4387 N 0 0 -0.5181 -0.4491 3.0319 C 0 0 0.7928 -0.6828 2.6441 C 0 0 -1.2948 -0.1403 1.9421 N 0 0 -0.4740 -0.1821 0.9140 C 0 0 0.8023 -0.5084 1.2845 N 0 0 -2.1065 -0.3424 4.8769 N 0 0 -2.7206 2.8910 0.0628 P 0 0 -2.1793 2.2851 -1.3302 O 0 0 -0.9722 2.7506 -2.2937 P 0 0 -1.1031 1.8248 -3.6079 O 0 0 -1.2205 0.2289 -3.8148 P 0 0 2.0670 -0.7736 -1.9021 C 0 0 3 0 0 0 1.7515 0.0829 -0.7907 O 0 0 1.8892 -2.2019 -1.3919 C 0 0 3 0 0 0 1.9734 -0.6397 0.4313 C 0 0 3 0 0 0 2.3042 -2.0867 0.0620 C 0 0 3 0 0 0 1.2354 -0.3542 -3.1077 C 0 0 -0.1497 -0.4232 -2.7984 O 0 0 -2.6403 -0.1327 -3.1285 O 0 0 -1.1004 -0.2240 -5.2413 O 0 0 -1.4423 4.2059 -2.8185 O 0 0 0.3813 2.7375 -1.6459 O 0 0 -3.5227 4.2229 -0.3806 O 0 0 -1.6670 3.1271 1.1054 O 0 0 -3.8975 1.8830 0.5191 O 0 0 3.7145 -2.2767 0.1517 O 0 0 0.5474 -2.6595 -1.4699 O 0 0 2.1956 -1.3538 5.4400 H 0 0 -0.7567 0.0171 -0.1098 H 0 0 -2.2897 -0.4312 5.8670 H 0 0 -2.8593 -0.0957 4.2488 H 0 0 3.1277 -0.6065 -2.1296 H 0 0 2.5090 -2.9001 -1.9632 H 0 0 2.8001 -0.1438 0.9537 H 0 0 1.8212 -2.8273 0.7080 H 0 0 1.4417 -1.0036 -3.9641 H 0 0 1.4747 0.6787 -3.3813 H 0 0 -2.7968 0.1338 -2.1975 H 0 0 -2.3178 4.2929 -3.2521 H 0 0 -4.2376 4.1449 -1.0475 H 0 0 -3.6544 1.0386 0.9552 H 0 0 3.9627 -2.1710 1.0861 H 0 0 -0.0320 -1.9782 -1.0919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 53 > 3.06803 > -12.29507 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5771 -2.9148 -1.6037 N 0 0 -1.0031 -2.5595 -0.4315 C 0 0 -2.3435 -1.9977 -2.2605 C 0 0 -1.0737 -1.3819 0.2154 N 0 0 -2.4829 -0.7342 -1.6646 C 0 0 -1.8339 -0.5072 -0.4587 C 0 0 -3.1705 0.3859 -2.0625 N 0 0 -2.9423 1.2773 -1.1228 C 0 0 -2.1347 0.7871 -0.1275 N 0 0 -2.9497 -2.3127 -3.4620 N 0 0 2.1465 -2.5781 -3.1032 P 0 0 2.0004 -1.5713 -1.8522 O 0 0 1.9160 0.0386 -1.7949 P 0 0 1.9416 0.3976 -0.2252 O 0 0 3.0431 0.1912 0.9340 P 0 0 -0.0778 0.9345 2.5928 C 0 0 3 0 0 0 -0.2938 1.3277 1.2267 O 0 0 -1.4054 0.3715 3.0718 C 0 0 3 0 0 0 -1.6999 1.5561 1.0242 C 0 0 3 0 0 0 -2.3973 1.2590 2.3506 C 0 0 3 0 0 0 1.0579 -0.0780 2.6704 C 0 0 2.2858 0.5508 2.3176 O 0 0 3.2673 -1.4098 0.9857 O 0 0 4.3090 0.9700 0.7154 O 0 0 3.3659 0.5181 -2.3251 O 0 0 0.7578 0.6276 -2.5467 O 0 0 1.9439 -4.0389 -2.4412 O 0 0 3.4161 -2.4310 -3.8902 O 0 0 0.7968 -2.3710 -3.9659 O 0 0 -3.6592 0.6408 2.1932 O 0 0 -1.5207 0.4851 4.4786 O 0 0 -0.4043 -3.3258 0.0482 H 0 0 -3.3302 2.2868 -1.1096 H 0 0 -2.8241 -3.2337 -3.8591 H 0 0 -3.5184 -1.6319 -3.9470 H 0 0 0.1999 1.8376 3.1511 H 0 0 -1.5392 -0.6809 2.7996 H 0 0 -1.8218 2.6147 0.7657 H 0 0 -2.5490 2.1910 2.9091 H 0 0 0.8712 -0.9291 2.0113 H 0 0 1.1662 -0.4550 3.6921 H 0 0 2.4952 -2.0073 1.0734 H 0 0 4.1704 0.1719 -1.8834 H 0 0 1.1258 -4.2189 -1.9313 H 0 0 0.7244 -1.5885 -4.5529 H 0 0 -3.9862 0.4116 3.0796 H 0 0 -2.4187 0.2034 4.7220 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 54 > 3.0764 > -12.2867 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8805 2.9447 -6.1436 N 0 0 -0.9731 1.5938 -6.1384 C 0 0 -0.5121 3.5809 -4.9941 C 0 0 -0.7449 0.7380 -5.1239 N 0 0 -0.2513 2.7772 -3.8738 C 0 0 -0.3838 1.4036 -4.0160 C 0 0 0.1264 3.0963 -2.5916 N 0 0 0.2187 1.9427 -1.9651 C 0 0 -0.0709 0.8864 -2.7877 N 0 0 -0.4063 4.9583 -4.9488 N 0 0 1.5648 3.3980 3.3010 P 0 0 1.3569 1.8342 2.9660 O 0 0 1.6509 0.4924 3.8116 P 0 0 1.2775 -0.7021 2.7968 O 0 0 1.3934 -2.3057 2.9199 P 0 0 0.4663 -1.3440 -0.3183 C 0 0 3 0 0 0 1.0095 -0.7717 -1.5167 O 0 0 -0.8599 -1.9649 -0.7260 C 0 0 3 0 0 0 -0.0776 -0.5205 -2.4274 C 0 0 3 0 0 0 -1.3640 -0.9531 -1.7322 C 0 0 3 0 0 0 1.4612 -2.3291 0.2774 C 0 0 0.9483 -2.8859 1.4781 O 0 0 2.9862 -2.5777 2.9916 O 0 0 0.6273 -2.8879 4.0729 O 0 0 3.2643 0.4339 3.8901 O 0 0 0.9585 0.4228 5.1414 O 0 0 3.1163 3.5284 3.7314 O 0 0 1.1504 4.3216 2.1924 O 0 0 0.7633 3.6098 4.6881 O 0 0 -2.2677 -1.5580 -2.6411 O 0 0 -1.7520 -2.0832 0.3658 O 0 0 -1.2710 1.1426 -7.0788 H 0 0 0.4874 1.8169 -0.9250 H 0 0 -0.6064 5.5029 -5.7768 H 0 0 -0.1319 5.4266 -4.0959 H 0 0 0.2889 -0.5321 0.3976 H 0 0 -0.7378 -2.9505 -1.1913 H 0 0 0.1171 -1.0986 -3.3380 H 0 0 -1.8855 -0.1263 -1.2345 H 0 0 1.6593 -3.1475 -0.4234 H 0 0 2.4240 -1.8373 0.4530 H 0 0 3.5718 -2.2075 2.2979 H 0 0 3.7799 0.4720 3.0566 H 0 0 3.5003 4.4223 3.8544 H 0 0 0.9792 3.0342 5.4524 H 0 0 -2.4936 -0.8930 -3.3139 H 0 0 -1.3342 -2.6669 1.0217 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 55 > 3.07983 > -12.28327 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6003 -2.1661 -2.6785 N 0 0 -3.8537 -2.3528 -1.3615 C 0 0 -2.7124 -1.1966 -3.0439 C 0 0 -3.3377 -1.6983 -0.3033 N 0 0 -2.1175 -0.4535 -2.0130 C 0 0 -2.4690 -0.7580 -0.7068 C 0 0 -1.2064 0.5734 -2.0392 N 0 0 -1.0031 0.8836 -0.7765 C 0 0 -1.7364 0.0999 0.0724 N 0 0 -2.4206 -0.9676 -4.3753 N 0 0 1.8865 -1.5030 -1.7095 P 0 0 2.2743 -0.0656 -1.0917 O 0 0 2.9123 1.2653 -1.7420 P 0 0 3.3619 2.1649 -0.4804 O 0 0 2.5041 2.8675 0.6922 P 0 0 -0.0233 0.9264 2.8681 C 0 0 3 0 0 0 -1.0735 1.3384 1.9737 O 0 0 0.2431 -0.5293 2.5206 C 0 0 3 0 0 0 -1.7897 0.1670 1.5248 C 0 0 3 0 0 0 -1.1529 -1.0352 2.2217 C 0 0 3 0 0 0 1.1731 1.8591 2.7230 C 0 0 1.8209 1.6343 1.4777 O 0 0 3.6425 3.3987 1.7108 O 0 0 1.5499 3.9244 0.2167 O 0 0 4.3206 0.7582 -2.3528 O 0 0 2.0262 1.9691 -2.7280 O 0 0 1.1760 -1.1543 -3.1190 O 0 0 1.0601 -2.3720 -0.8064 O 0 0 3.2927 -2.1605 -2.1571 O 0 0 -1.8517 -1.2855 3.4400 O 0 0 0.8792 -1.2177 3.5758 O 0 0 -4.5683 -3.1351 -1.1293 H 0 0 -0.3382 1.6632 -0.4330 H 0 0 -2.8702 -1.5250 -5.0887 H 0 0 -1.7611 -0.2494 -4.6426 H 0 0 -0.4094 1.0227 3.8909 H 0 0 0.8587 -0.6191 1.6187 H 0 0 -2.8434 0.3031 1.7946 H 0 0 -1.1492 -1.9647 1.6449 H 0 0 1.9030 1.6704 3.5162 H 0 0 0.8472 2.9030 2.7816 H 0 0 4.3087 2.7632 2.0490 H 0 0 4.9520 0.2932 -1.7636 H 0 0 1.6591 -0.6037 -3.7712 H 0 0 3.8526 -2.5907 -1.4763 H 0 0 -2.7528 -1.5656 3.2046 H 0 0 0.9019 -2.1601 3.3374 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 56 > 3.08494 > -12.27816 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1618 -2.4147 1.8505 N 0 0 3.8514 -1.1006 1.7539 C 0 0 3.1606 -3.3342 1.7342 C 0 0 2.6477 -0.5328 1.5498 N 0 0 1.8631 -2.8437 1.5190 C 0 0 1.6926 -1.4688 1.4397 C 0 0 0.6603 -3.4896 1.3638 N 0 0 -0.2235 -2.5297 1.1952 C 0 0 0.3521 -1.2870 1.2300 N 0 0 3.4271 -4.6874 1.8270 N 0 0 -3.9129 -1.3037 -0.8347 P 0 0 -2.5631 -1.1409 -1.7047 O 0 0 -2.0779 0.0255 -2.7092 P 0 0 -1.7605 1.2841 -1.7534 O 0 0 -1.6033 2.8571 -2.0678 P 0 0 0.5534 2.0654 0.6516 C 0 0 3 0 0 0 0.3143 0.7657 0.0854 O 0 0 -0.4455 2.2063 1.7882 C 0 0 3 0 0 0 -0.3634 -0.0359 1.0698 C 0 0 3 0 0 0 -0.4661 0.7966 2.3418 C 0 0 3 0 0 0 0.4909 3.1373 -0.4306 C 0 0 -0.8396 3.4821 -0.7900 O 0 0 -0.5406 2.9091 -3.2854 O 0 0 -2.9099 3.5294 -2.3823 O 0 0 -0.6105 -0.4673 -3.1755 O 0 0 -3.0264 0.3130 -3.8362 O 0 0 -4.0128 0.0761 0.0029 O 0 0 -3.9694 -2.5399 0.0147 O 0 0 -5.1182 -1.1773 -1.9028 O 0 0 -1.6796 0.5449 3.0293 O 0 0 -0.0080 3.1328 2.7633 O 0 0 4.6852 -0.4143 1.8548 H 0 0 -1.2843 -2.6748 1.0451 H 0 0 4.3754 -5.0012 1.9815 H 0 0 2.6833 -5.3665 1.7398 H 0 0 1.5789 2.0549 1.0433 H 0 0 -1.4471 2.4970 1.4510 H 0 0 -1.3542 -0.2767 0.6715 H 0 0 0.3620 0.6324 3.0411 H 0 0 1.0546 2.8223 -1.3122 H 0 0 0.9536 4.0555 -0.0543 H 0 0 0.2960 2.4017 -3.2251 H 0 0 0.0578 -0.6762 -2.4885 H 0 0 -3.9989 0.9280 -0.4831 H 0 0 -5.3546 -1.9593 -2.4455 H 0 0 -1.6820 -0.3945 3.2806 H 0 0 0.0591 4.0015 2.3319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 57 > 3.12911 > -12.23399 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1286 -4.1510 2.0681 N 0 0 0.3427 -3.1842 2.5982 C 0 0 1.7909 -3.8914 0.9038 C 0 0 0.1008 -1.9443 2.1304 N 0 0 1.6056 -2.6235 0.3315 C 0 0 0.7679 -1.7319 0.9853 C 0 0 2.1187 -2.0557 -0.8096 N 0 0 1.6068 -0.8439 -0.8487 C 0 0 0.7770 -0.6007 0.2131 N 0 0 2.6070 -4.8447 0.3245 N 0 0 -0.2125 7.2577 -0.2612 P 0 0 1.3893 7.0799 -0.2395 O 0 0 2.5646 7.4249 -1.2902 P 0 0 2.2101 6.5241 -2.5825 O 0 0 2.2723 4.9253 -2.8017 P 0 0 -0.1430 2.6254 -0.7231 C 0 0 3 0 0 0 -0.3959 1.2039 -0.7464 O 0 0 0.2353 2.9660 0.7153 C 0 0 3 0 0 0 0.0561 0.6274 0.4938 C 0 0 3 0 0 0 0.9059 1.6886 1.1781 C 0 0 3 0 0 0 0.9575 2.9335 -1.7332 C 0 0 1.1688 4.3349 -1.7806 O 0 0 1.5985 4.7281 -4.2586 O 0 0 3.6460 4.3348 -2.6658 O 0 0 2.2202 8.9286 -1.7735 O 0 0 3.9531 7.2420 -0.7518 O 0 0 -0.4306 8.8560 -0.3742 O 0 0 -0.9261 6.6290 0.9005 O 0 0 -0.6903 6.7142 -1.7052 O 0 0 0.9021 1.5664 2.5863 O 0 0 -0.9713 3.1837 1.4470 O 0 0 -0.1587 -3.4451 3.5240 H 0 0 1.8041 -0.1092 -1.6170 H 0 0 2.7150 -5.7467 0.7679 H 0 0 3.0974 -4.6488 -0.5376 H 0 0 -1.0661 3.1384 -1.0172 H 0 0 0.8578 3.8583 0.8243 H 0 0 -0.8307 0.3652 1.0832 H 0 0 1.9446 1.6635 0.8275 H 0 0 0.6655 2.5746 -2.7264 H 0 0 1.8950 2.4320 -1.4717 H 0 0 0.7074 5.1037 -4.4222 H 0 0 2.8663 9.4039 -2.3380 H 0 0 -0.0059 9.3398 -1.1142 H 0 0 -0.7817 5.7469 -1.8398 H 0 0 1.2663 0.6920 2.8057 H 0 0 -0.7265 3.2763 2.3836 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 58 > 3.15488 > -12.20822 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2982 3.3972 -1.6358 N 0 0 1.0510 2.8699 -1.6515 C 0 0 3.2962 2.7001 -1.0193 C 0 0 0.6213 1.7066 -1.1256 N 0 0 2.9520 1.4702 -0.4379 C 0 0 1.6320 1.0553 -0.5291 C 0 0 3.7026 0.5419 0.2401 N 0 0 2.8565 -0.4129 0.5624 C 0 0 1.5873 -0.1494 0.1243 N 0 0 4.5858 3.1957 -0.9765 N 0 0 3.6421 0.8734 4.2031 P 0 0 3.8286 -0.7150 3.9706 O 0 0 5.1727 -1.6116 3.9687 P 0 0 4.6415 -3.1311 4.0099 O 0 0 3.7051 -4.0554 3.0820 P 0 0 0.2642 -2.8327 1.7036 C 0 0 3 0 0 0 0.8248 -2.3507 0.4680 O 0 0 -0.0288 -1.5914 2.5297 C 0 0 3 0 0 0 0.4064 -0.9823 0.2760 C 0 0 3 0 0 0 -0.5048 -0.6386 1.4549 C 0 0 3 0 0 0 1.2060 -3.8409 2.3483 C 0 0 2.3487 -3.1932 2.8976 O 0 0 4.3997 -3.9741 1.6240 O 0 0 3.5025 -5.4508 3.5981 O 0 0 5.7447 -1.4408 2.4670 O 0 0 6.1553 -1.2772 5.0530 O 0 0 4.5443 1.5473 3.0435 O 0 0 3.9459 1.3621 5.5887 O 0 0 2.1329 1.1634 3.7049 O 0 0 -0.4332 0.7133 1.8586 O 0 0 -1.0394 -1.8230 3.4919 O 0 0 0.2980 3.4659 -2.1556 H 0 0 3.1149 -1.3085 1.1078 H 0 0 5.3227 2.6770 -0.5184 H 0 0 4.7938 4.0860 -1.4075 H 0 0 -0.6667 -3.3557 1.4480 H 0 0 0.8521 -1.1866 3.0377 H 0 0 -0.1414 -0.9315 -0.6719 H 0 0 -1.5489 -0.8547 1.1948 H 0 0 1.5335 -4.5749 1.6039 H 0 0 0.6993 -4.3657 3.1642 H 0 0 5.1907 -4.5257 1.4452 H 0 0 6.2377 -0.6246 2.2372 H 0 0 5.5147 1.6067 3.1725 H 0 0 1.3862 0.9522 4.3047 H 0 0 -0.9633 0.8050 2.6685 H 0 0 -0.7080 -2.4994 4.1068 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 59 > 3.16808 > -12.19502 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3361 -3.0250 4.5486 N 0 0 0.3373 -1.8652 4.3689 C 0 0 -1.1465 -3.4722 3.5472 C 0 0 0.3276 -1.0432 3.3033 N 0 0 -1.2222 -2.6874 2.3857 C 0 0 -0.4765 -1.5175 2.3403 C 0 0 -1.9283 -2.8574 1.2197 N 0 0 -1.6212 -1.8138 0.4805 C 0 0 -0.7442 -0.9708 1.1143 N 0 0 -1.8565 -4.6502 3.6836 N 0 0 -2.7302 -0.2547 6.5870 P 0 0 -2.4852 1.3310 6.7524 O 0 0 -1.5542 2.3663 5.9354 P 0 0 -0.1196 1.6294 5.8827 O 0 0 1.2473 1.9574 5.0911 P 0 0 1.3287 1.9059 1.1405 C 0 0 3 0 0 0 1.1094 0.4870 0.9553 O 0 0 0.0049 2.6019 0.8272 C 0 0 3 0 0 0 -0.2519 0.2729 0.5488 C 0 0 3 0 0 0 -1.0203 1.4993 1.0091 C 0 0 3 0 0 0 1.8542 2.1413 2.5553 C 0 0 0.8444 1.9002 3.5261 O 0 0 1.4843 3.5320 5.3753 O 0 0 2.4027 1.0801 5.4797 O 0 0 -2.1009 2.2462 4.4201 O 0 0 -1.5248 3.7627 6.4830 O 0 0 -1.3728 -0.9178 7.1625 O 0 0 -3.0968 -0.7017 5.2018 O 0 0 -3.8250 -0.6207 7.7172 O 0 0 -2.1928 1.7302 0.2550 O 0 0 0.0261 3.0508 -0.5294 O 0 0 0.9666 -1.5574 5.1967 H 0 0 -2.0025 -1.6138 -0.5118 H 0 0 -1.7750 -5.1871 4.5362 H 0 0 -2.4569 -4.9797 2.9399 H 0 0 2.1103 2.1965 0.4290 H 0 0 -0.1932 3.4805 1.4475 H 0 0 -0.2690 0.1605 -0.5423 H 0 0 -1.2955 1.4163 2.0650 H 0 0 2.1916 3.1774 2.6608 H 0 0 2.6962 1.4707 2.7565 H 0 0 0.7674 4.1654 5.1592 H 0 0 -2.9284 2.7123 4.1755 H 0 0 -1.0792 -0.6849 8.0688 H 0 0 -4.7707 -0.4292 7.5410 H 0 0 -2.7745 0.9602 0.3730 H 0 0 0.2390 2.2957 -1.1030 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 60 > 3.17549 > -12.18761 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8138 5.3571 0.9290 N 0 0 1.9789 4.8795 0.4308 C 0 0 -0.1769 4.4722 1.2412 C 0 0 2.3291 3.6025 0.1840 N 0 0 0.0881 3.1116 1.0207 C 0 0 1.3291 2.7673 0.5060 C 0 0 -0.6778 1.9893 1.2228 N 0 0 0.0808 0.9850 0.8390 C 0 0 1.3040 1.4018 0.3900 N 0 0 -1.3844 4.9112 1.7508 N 0 0 -2.4200 -0.9797 -2.1767 P 0 0 -2.3945 -0.9066 -0.5655 O 0 0 -3.1067 -1.8042 0.5702 P 0 0 -2.3629 -3.2304 0.4720 O 0 0 -0.8640 -3.7530 0.7506 P 0 0 2.2665 -1.7247 -0.5191 C 0 0 3 0 0 0 2.3088 -0.7242 0.5147 O 0 0 1.7066 -1.0136 -1.7392 C 0 0 3 0 0 0 2.3874 0.5756 -0.1129 C 0 0 3 0 0 0 2.3879 0.3334 -1.6245 C 0 0 3 0 0 0 1.4812 -2.9444 -0.0561 C 0 0 0.0886 -2.6603 0.0288 O 0 0 -0.6425 -3.4573 2.3254 O 0 0 -0.6157 -5.1772 0.3453 O 0 0 -2.5537 -1.1759 1.9528 O 0 0 -4.6026 -1.8776 0.4753 O 0 0 -1.9008 -2.4740 -2.5097 O 0 0 -1.6738 0.1132 -2.8836 O 0 0 -3.9946 -1.0536 -2.5366 O 0 0 1.7162 1.3227 -2.3776 O 0 0 2.0270 -1.6828 -2.9431 O 0 0 2.7297 5.6274 0.1997 H 0 0 -0.2053 -0.0557 0.8674 H 0 0 -2.1172 4.2535 1.9804 H 0 0 -1.5365 5.9002 1.8940 H 0 0 3.3025 -2.0422 -0.6971 H 0 0 0.6207 -0.8920 -1.6964 H 0 0 3.3251 1.0424 0.2090 H 0 0 3.4165 0.2655 -2.0003 H 0 0 1.6143 -3.7667 -0.7665 H 0 0 1.8331 -3.2650 0.9302 H 0 0 -1.0236 -4.0789 2.9814 H 0 0 -2.9539 -0.3462 2.2895 H 0 0 -0.9389 -2.6618 -2.4715 H 0 0 -4.5227 -0.2272 -2.5239 H 0 0 2.1871 2.1626 -2.2419 H 0 0 2.9931 -1.7814 -2.9899 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 61 > 3.19212 > -12.17098 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9333 2.8161 -2.2320 N 0 0 1.1937 1.6825 -2.2346 C 0 0 3.0108 2.8927 -1.3986 C 0 0 1.3653 0.5644 -1.5047 N 0 0 3.2780 1.7749 -0.5927 C 0 0 2.4314 0.6805 -0.6979 C 0 0 4.2666 1.5345 0.3312 N 0 0 4.0269 0.3213 0.7803 C 0 0 2.9214 -0.2362 0.1933 N 0 0 3.7973 4.0286 -1.3598 N 0 0 -2.9802 2.6164 -0.5855 P 0 0 -3.5246 2.0380 0.8204 O 0 0 -4.5540 0.8343 1.1354 P 0 0 -3.7301 -0.4905 0.7185 O 0 0 -2.3668 -1.1432 1.2876 P 0 0 0.4110 -2.4990 -0.2909 C 0 0 3 0 0 0 0.9676 -1.4905 0.5721 O 0 0 1.5283 -3.5101 -0.4901 C 0 0 3 0 0 0 2.4023 -1.5575 0.4938 C 0 0 3 0 0 0 2.7447 -2.6084 -0.5542 C 0 0 3 0 0 0 -0.8365 -3.0883 0.3510 C 0 0 -1.9421 -2.2113 0.1520 O 0 0 -1.2875 0.0501 1.1329 O 0 0 -2.4840 -1.6983 2.6780 O 0 0 -4.5787 0.7715 2.7502 O 0 0 -5.9020 0.9615 0.4891 O 0 0 -4.2408 3.4041 -1.2179 O 0 0 -2.3738 1.5831 -1.4897 O 0 0 -1.9742 3.8010 -0.1434 O 0 0 3.9358 -3.3056 -0.2335 O 0 0 1.3595 -4.2649 -1.6749 O 0 0 0.3511 1.6755 -2.9175 H 0 0 4.6135 -0.1994 1.5253 H 0 0 4.5938 4.0826 -0.7396 H 0 0 3.5717 4.8135 -1.9554 H 0 0 0.1420 -2.0134 -1.2374 H 0 0 1.6032 -4.2091 0.3512 H 0 0 2.7712 -1.8341 1.4889 H 0 0 2.8703 -2.1825 -1.5564 H 0 0 -0.6937 -3.2657 1.4218 H 0 0 -1.1022 -4.0369 -0.1252 H 0 0 -1.1581 0.4611 0.2518 H 0 0 -5.1177 1.4270 3.2417 H 0 0 -4.1715 3.7536 -2.1316 H 0 0 -2.3070 4.5089 0.4484 H 0 0 3.8305 -3.7005 0.6486 H 0 0 1.2939 -3.6474 -2.4230 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 62 > 3.23153 > -12.13157 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9917 -3.7603 -0.2837 N 0 0 -2.0980 -2.4776 -0.7014 C 0 0 -1.5714 -4.0007 0.9917 C 0 0 -1.8348 -1.3471 -0.0197 N 0 0 -1.2704 -2.8847 1.7881 C 0 0 -1.4150 -1.6254 1.2253 C 0 0 -0.8433 -2.7844 3.0886 N 0 0 -0.7316 -1.4926 3.3140 C 0 0 -1.0308 -0.7436 2.2063 N 0 0 -1.4530 -5.2934 1.4663 N 0 0 1.7493 -1.2730 -2.2656 P 0 0 0.3283 -0.6826 -2.7461 O 0 0 -0.1262 0.1277 -4.0654 P 0 0 0.6347 1.5503 -3.9664 O 0 0 0.4003 2.7780 -2.9408 P 0 0 0.5218 1.9438 0.8604 C 0 0 3 0 0 0 -0.6121 1.0669 0.7747 O 0 0 0.3906 2.6109 2.2127 C 0 0 3 0 0 0 -1.0302 0.7083 2.1074 C 0 0 3 0 0 0 -0.0932 1.4530 3.0629 C 0 0 3 0 0 0 0.4976 2.9057 -0.3151 C 0 0 0.6963 2.1338 -1.4924 O 0 0 1.6735 3.7378 -3.2071 O 0 0 -0.9334 3.4526 -3.0827 O 0 0 0.6398 -0.6292 -5.2709 O 0 0 -1.6128 0.2328 -4.2460 O 0 0 2.7225 0.0166 -2.2118 O 0 0 2.2793 -2.4024 -3.1004 O 0 0 1.5389 -1.6411 -0.7068 O 0 0 -0.7851 1.9364 4.2020 O 0 0 1.6210 3.1374 2.6708 O 0 0 -2.4384 -2.3441 -1.7226 H 0 0 -0.4356 -1.0556 4.2575 H 0 0 -1.6798 -6.0706 0.8611 H 0 0 -1.1413 -5.4691 2.4118 H 0 0 1.4239 1.3204 0.8037 H 0 0 -0.3479 3.4213 2.2037 H 0 0 -2.0742 1.0202 2.2326 H 0 0 0.7527 0.8460 3.4057 H 0 0 1.2981 3.6477 -0.2409 H 0 0 -0.4694 3.4143 -0.3841 H 0 0 2.5747 3.3549 -3.1516 H 0 0 1.6144 -0.7297 -5.2257 H 0 0 2.4572 0.7870 -1.6661 H 0 0 1.0972 -2.4855 -0.4748 H 0 0 -1.1660 1.1700 4.6628 H 0 0 2.2765 2.4193 2.6780 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 63 > 3.25011 > -12.11299 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3727 -0.0916 2.9495 N 0 0 -2.1391 -0.5225 1.6886 C 0 0 -1.3158 0.0413 3.8002 C 0 0 -0.9661 -0.8503 1.1137 N 0 0 -0.0458 -0.2866 3.3003 C 0 0 0.0467 -0.7125 1.9820 C 0 0 1.1936 -0.2659 3.8908 N 0 0 2.0233 -0.6704 2.9542 C 0 0 1.3783 -0.9536 1.7768 N 0 0 -1.5020 0.4802 5.0975 N 0 0 -0.4757 3.1229 -0.0835 P 0 0 -1.4430 1.9086 -0.5225 O 0 0 -2.5611 1.8226 -1.6843 P 0 0 -1.7374 2.0074 -3.0568 O 0 0 -0.5244 1.1940 -3.7400 P 0 0 1.9945 -0.9857 -1.6930 C 0 0 3 0 0 0 1.9849 -0.3469 -0.4053 O 0 0 1.1208 -2.2218 -1.5056 C 0 0 3 0 0 0 2.0414 -1.4033 0.5696 C 0 0 3 0 0 0 1.4640 -2.6635 -0.0895 C 0 0 3 0 0 0 1.5913 -0.0003 -2.7801 C 0 0 0.3296 0.5917 -2.5058 O 0 0 -1.2459 -0.1068 -4.3748 O 0 0 0.2678 1.9997 -4.7293 O 0 0 -2.9914 0.2653 -1.6858 O 0 0 -3.7051 2.7791 -1.5118 O 0 0 -1.4850 4.2022 0.5722 O 0 0 0.3856 3.6755 -1.1817 O 0 0 0.3470 2.5640 1.1885 O 0 0 2.4780 -3.6638 -0.1493 O 0 0 -0.2626 -1.9102 -1.5852 O 0 0 -3.0157 -0.6135 1.0568 H 0 0 3.0938 -0.7744 3.0695 H 0 0 -2.4329 0.7076 5.4192 H 0 0 -0.7165 0.5796 5.7261 H 0 0 3.0282 -1.3045 -1.8844 H 0 0 1.3367 -2.9811 -2.2635 H 0 0 3.0998 -1.5505 0.8206 H 0 0 0.6090 -3.0916 0.4431 H 0 0 1.5645 -0.5037 -3.7524 H 0 0 2.3213 0.8144 -2.8289 H 0 0 -1.7927 -0.6807 -3.7981 H 0 0 -2.2952 -0.4217 -1.7481 H 0 0 -2.0709 3.9172 1.3054 H 0 0 1.1259 1.9889 1.0324 H 0 0 2.7075 -3.8987 0.7662 H 0 0 -0.4392 -1.1842 -0.9632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 64 > 3.31299 > -12.05011 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8207 3.2978 0.3782 N 0 0 -1.4121 2.5164 -0.6467 C 0 0 -0.9737 3.4907 1.4282 C 0 0 -0.2437 1.8643 -0.7941 N 0 0 0.2784 2.8583 1.3674 C 0 0 0.5667 2.0792 0.2534 C 0 0 1.3321 2.8594 2.2463 N 0 0 2.2435 2.0994 1.6823 C 0 0 1.8310 1.5995 0.4693 N 0 0 -1.3449 4.2796 2.5008 N 0 0 -2.8111 -1.2027 -1.9133 P 0 0 -2.2359 -0.6775 -0.5002 O 0 0 -2.5839 -1.1155 1.0134 P 0 0 -2.0144 -2.6178 1.1515 O 0 0 -0.5269 -3.2401 1.0880 P 0 0 2.2939 -1.5146 -0.9242 C 0 0 3 0 0 0 2.4930 -0.6176 0.1818 O 0 0 1.6115 -0.6604 -1.9785 C 0 0 3 0 0 0 2.6499 0.7203 -0.3430 C 0 0 3 0 0 0 2.3696 0.6492 -1.8480 C 0 0 3 0 0 0 1.5200 -2.7423 -0.4664 C 0 0 0.2025 -2.3814 -0.0725 O 0 0 0.1668 -2.6956 2.4442 O 0 0 -0.4739 -4.7294 0.9098 O 0 0 -1.5714 -0.2301 1.9095 O 0 0 -4.0305 -0.9638 1.3842 O 0 0 -1.9309 -0.3989 -3.0052 O 0 0 -4.2950 -1.0791 -2.0953 O 0 0 -2.2405 -2.7109 -2.0281 O 0 0 3.6166 0.5451 -2.5403 O 0 0 1.6766 -1.2239 -3.2710 O 0 0 -2.1242 2.3970 -1.4559 H 0 0 3.2149 1.8710 2.0999 H 0 0 -0.7152 4.4222 3.2789 H 0 0 -2.2561 4.7172 2.5075 H 0 0 3.2823 -1.8469 -1.2677 H 0 0 0.5596 -0.5007 -1.7254 H 0 0 3.6915 1.0159 -0.1638 H 0 0 1.8427 1.5051 -2.2757 H 0 0 2.0338 -3.2080 0.3816 H 0 0 1.4421 -3.4738 -1.2766 H 0 0 -0.0428 -3.1393 3.2934 H 0 0 -0.6093 -0.2789 1.7252 H 0 0 -2.1637 0.5314 -3.2102 H 0 0 -2.6828 -3.4243 -1.5207 H 0 0 4.0902 1.3846 -2.4106 H 0 0 2.6145 -1.3167 -3.5099 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 65 > 3.32183 > -12.04127 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1071 -2.8841 4.6545 N 0 0 -5.1354 -1.8258 3.8102 C 0 0 -3.9316 -3.5563 4.8230 C 0 0 -4.1335 -1.3092 3.0729 N 0 0 -2.8216 -3.0955 4.0985 C 0 0 -2.9991 -1.9999 3.2661 C 0 0 -1.5204 -3.5351 4.0471 N 0 0 -0.9182 -2.7241 3.2037 C 0 0 -1.7738 -1.7831 2.6954 N 0 0 -3.8522 -4.6422 5.6744 N 0 0 4.3062 1.5233 -6.2220 P 0 0 3.2736 1.4318 -4.9875 O 0 0 2.3516 2.5386 -4.2622 P 0 0 1.6152 1.7363 -3.0714 O 0 0 0.5242 0.5471 -3.1156 P 0 0 0.6149 -0.4080 0.7000 C 0 0 3 0 0 0 -0.5408 -1.2627 0.7608 O 0 0 0.1697 0.9218 1.2897 C 0 0 3 0 0 0 -1.4449 -0.7328 1.7491 C 0 0 3 0 0 0 -0.7590 0.4655 2.3947 C 0 0 3 0 0 0 1.1268 -0.3332 -0.7312 C 0 0 0.1470 0.2694 -1.5688 O 0 0 -0.7989 1.2761 -3.6928 O 0 0 0.9500 -0.6651 -3.8924 O 0 0 3.4160 3.4700 -3.4794 O 0 0 1.4263 3.2860 -5.1776 O 0 0 3.4225 2.1461 -7.4244 O 0 0 4.9841 0.2298 -6.5693 O 0 0 5.3175 2.7239 -5.8414 O 0 0 -1.6885 1.4834 2.7224 O 0 0 1.2606 1.6768 1.7824 O 0 0 -6.0947 -1.3285 3.7157 H 0 0 0.1266 -2.7721 2.9283 H 0 0 -4.6758 -4.9439 6.1771 H 0 0 -2.9806 -5.1394 5.7978 H 0 0 1.3957 -0.8661 1.3206 H 0 0 -0.3726 1.5434 0.5685 H 0 0 -2.3681 -0.4494 1.2303 H 0 0 -0.2010 0.2074 3.3027 H 0 0 1.3251 -1.3396 -1.1139 H 0 0 2.0484 0.2558 -0.7771 H 0 0 -1.1337 2.0773 -3.2367 H 0 0 4.0439 3.0478 -2.8552 H 0 0 2.9565 2.9967 -7.2782 H 0 0 6.0525 2.5454 -5.2168 H 0 0 -2.3154 1.1101 3.3655 H 0 0 1.7370 1.1350 2.4342 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 66 > 3.33694 > -12.02616 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2165 -2.3014 2.7546 N 0 0 3.0184 -0.9673 2.8608 C 0 0 2.3819 -3.0245 1.9541 C 0 0 2.0791 -0.2077 2.2678 N 0 0 1.3627 -2.3227 1.2908 C 0 0 1.2773 -0.9519 1.4925 C 0 0 0.3758 -2.7489 0.4359 N 0 0 -0.2998 -1.6633 0.1278 C 0 0 0.2079 -0.5457 0.7405 N 0 0 2.5429 -4.3902 1.8135 N 0 0 1.0956 1.0726 6.2263 P 0 0 1.9023 2.1075 5.2868 O 0 0 2.7711 3.4171 5.6516 P 0 0 3.2295 4.0258 4.2283 O 0 0 3.9547 3.3224 2.9683 P 0 0 0.4927 2.8674 1.2076 C 0 0 3 0 0 0 0.7098 1.7305 0.3534 O 0 0 -0.1776 2.2892 2.4406 C 0 0 3 0 0 0 -0.3535 0.7865 0.6027 C 0 0 3 0 0 0 -1.1243 1.2716 1.8329 C 0 0 3 0 0 0 1.8017 3.5992 1.4699 C 0 0 2.7525 2.7262 2.0671 O 0 0 4.5323 4.5691 2.1145 O 0 0 4.9982 2.3128 3.3518 O 0 0 1.6682 4.4775 6.1728 O 0 0 3.8981 3.1684 6.6113 O 0 0 -0.1430 1.9449 6.7882 O 0 0 1.9338 0.4162 7.2844 O 0 0 0.3969 0.0431 5.1964 O 0 0 -2.3208 1.9188 1.4025 O 0 0 -0.8244 3.2781 3.2120 O 0 0 3.7081 -0.4416 3.5121 H 0 0 -1.1603 -1.6258 -0.5264 H 0 0 3.2887 -4.8593 2.3090 H 0 0 1.9224 -4.9245 1.2205 H 0 0 -0.1848 3.5584 0.6888 H 0 0 0.5531 1.7775 3.0703 H 0 0 -0.9861 0.7791 -0.2932 H 0 0 -1.4095 0.4846 2.5379 H 0 0 1.6279 4.4647 2.1174 H 0 0 2.2298 3.9456 0.5238 H 0 0 3.9295 5.3005 1.8626 H 0 0 0.9066 4.6921 5.5932 H 0 0 -0.7296 2.4017 6.1487 H 0 0 -0.0499 -0.7542 5.5521 H 0 0 -2.8828 1.2424 0.9870 H 0 0 -1.3435 2.8209 3.8953 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 67 > 3.3931 > -11.97 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9852 -1.2428 2.2288 N 0 0 3.7538 -0.1011 1.5414 C 0 0 2.9216 -2.0178 2.5835 C 0 0 2.5783 0.4160 1.1395 N 0 0 1.6466 -1.5699 2.2030 C 0 0 1.5560 -0.3743 1.5021 C 0 0 0.4020 -2.1170 2.3938 N 0 0 -0.4285 -1.2831 1.8085 C 0 0 0.2183 -0.2010 1.2624 N 0 0 3.1063 -3.1923 3.2883 N 0 0 1.8996 1.3480 5.4993 P 0 0 2.6038 2.3170 4.4186 O 0 0 4.1303 2.8269 4.2932 P 0 0 4.0761 4.0472 3.2427 O 0 0 3.7254 4.1201 1.6707 P 0 0 0.1738 3.0947 0.3368 C 0 0 3 0 0 0 0.5103 1.7527 -0.0559 O 0 0 -0.5870 2.9331 1.6411 C 0 0 3 0 0 0 -0.4597 0.8485 0.5144 C 0 0 3 0 0 0 -1.4143 1.6953 1.3599 C 0 0 3 0 0 0 1.4307 3.9531 0.4115 C 0 0 2.1857 3.6402 1.5754 O 0 0 3.6645 5.7132 1.3934 O 0 0 4.6778 3.3728 0.7832 O 0 0 4.3948 3.5717 5.7043 O 0 0 5.1292 1.7559 3.9668 O 0 0 0.4200 1.1082 4.8945 O 0 0 1.9068 1.8622 6.9095 O 0 0 2.6171 -0.0856 5.3085 O 0 0 -2.5502 2.0393 0.5680 O 0 0 -1.3598 4.0725 1.9496 O 0 0 4.6358 0.4735 1.2812 H 0 0 -1.5016 -1.4052 1.7474 H 0 0 4.0411 -3.4777 3.5465 H 0 0 2.3165 -3.7647 3.5543 H 0 0 -0.4718 3.5097 -0.4481 H 0 0 0.0931 2.7280 2.4752 H 0 0 -0.9709 0.3500 -0.3178 H 0 0 -1.7814 1.2190 2.2738 H 0 0 1.1566 5.0113 0.4659 H 0 0 2.0560 3.7899 -0.4726 H 0 0 3.0775 6.2677 1.9502 H 0 0 3.7799 4.2817 5.9867 H 0 0 0.3319 0.7524 3.9856 H 0 0 3.5018 -0.2310 5.7061 H 0 0 -3.0301 1.2154 0.3763 H 0 0 -1.9106 3.8518 2.7199 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 68 > 3.39959 > -11.96351 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1737 0.8551 1.4412 N 0 0 2.9359 0.6893 1.9632 C 0 0 4.5256 0.1205 0.3470 C 0 0 1.9479 -0.1256 1.5463 N 0 0 3.5622 -0.7606 -0.1692 C 0 0 2.3296 -0.8213 0.4633 C 0 0 3.5996 -1.6291 -1.2307 N 0 0 2.4168 -2.2070 -1.2447 C 0 0 1.5964 -1.7347 -0.2555 N 0 0 5.7802 0.2486 -0.2190 N 0 0 -4.1123 1.7303 2.0404 P 0 0 -2.6646 1.6769 1.3328 O 0 0 -1.2294 2.2717 1.7658 P 0 0 -0.2703 1.9096 0.5216 O 0 0 -0.4078 2.0545 -1.0782 P 0 0 -1.7758 -1.0497 -0.5444 C 0 0 3 0 0 0 -0.5578 -0.9542 0.2238 O 0 0 -1.9275 -2.5297 -0.8552 C 0 0 3 0 0 0 0.2337 -2.1466 0.0382 C 0 0 3 0 0 0 -0.4876 -2.9647 -1.0325 C 0 0 3 0 0 0 -1.6276 -0.1813 -1.7920 C 0 0 -1.7300 1.2001 -1.4538 O 0 0 -0.9069 3.5808 -1.2730 O 0 0 0.8298 1.7091 -1.8546 O 0 0 -1.4329 3.8708 1.6464 O 0 0 -0.7367 1.8002 3.1021 O 0 0 -4.5493 3.2789 1.8864 O 0 0 -4.1595 1.1965 3.4414 O 0 0 -5.0689 0.9716 0.9812 O 0 0 -0.3381 -4.3586 -0.8486 O 0 0 -2.5040 -3.1617 0.2875 O 0 0 2.7096 1.2959 2.8332 H 0 0 2.1177 -2.9703 -1.9502 H 0 0 6.0400 -0.2973 -1.0293 H 0 0 6.4444 0.8971 0.1810 H 0 0 -2.5883 -0.6774 0.0877 H 0 0 -2.5657 -2.7449 -1.7165 H 0 0 0.2764 -2.6829 0.9944 H 0 0 -0.1587 -2.7066 -2.0454 H 0 0 -0.6785 -0.3555 -2.3075 H 0 0 -2.4401 -0.3918 -2.4951 H 0 0 -0.2489 4.3051 -1.2101 H 0 0 -0.7219 4.4640 1.9698 H 0 0 -5.3848 3.5791 2.3037 H 0 0 -5.0466 -0.0082 0.9412 H 0 0 0.6119 -4.5621 -0.8770 H 0 0 -2.4893 -4.1202 0.1243 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 69 > 3.44409 > -11.91901 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8144 4.5131 -2.3009 N 0 0 1.6665 3.5233 -2.6578 C 0 0 -0.2818 4.1960 -1.5530 C 0 0 1.5969 2.2084 -2.3735 N 0 0 -0.4485 2.8475 -1.2020 C 0 0 0.5078 1.9411 -1.6358 C 0 0 -1.4248 2.2082 -0.4766 N 0 0 -1.0720 0.9402 -0.4697 C 0 0 0.0959 0.7277 -1.1518 N 0 0 -1.1817 5.1708 -1.1656 N 0 0 3.5292 -4.8619 -1.7637 P 0 0 3.4948 -5.9994 -0.6189 O 0 0 2.3308 -6.5089 0.3768 P 0 0 1.6235 -5.1480 0.8761 O 0 0 0.5701 -4.8668 2.0665 P 0 0 0.0890 -2.6317 -0.5675 C 0 0 3 0 0 0 0.6094 -1.3510 -0.1738 O 0 0 -0.6508 -2.3726 -1.8691 C 0 0 3 0 0 0 0.7747 -0.5406 -1.3564 C 0 0 3 0 0 0 0.2274 -1.3352 -2.5421 C 0 0 3 0 0 0 -0.8069 -3.1945 0.5263 C 0 0 -0.0605 -3.4190 1.7184 O 0 0 -0.6248 -5.9195 1.7818 O 0 0 1.1675 -4.9736 3.4399 O 0 0 1.2373 -7.1526 -0.6249 O 0 0 2.8040 -7.4256 1.4661 O 0 0 3.6374 -3.4870 -0.9211 O 0 0 2.4037 -4.9296 -2.7527 O 0 0 5.0090 -5.0274 -2.3928 O 0 0 1.3088 -1.9444 -3.2436 O 0 0 -0.8351 -3.5408 -2.6398 O 0 0 2.5197 3.8324 -3.2521 H 0 0 -1.6228 0.1431 0.0100 H 0 0 -1.0270 6.1310 -1.4405 H 0 0 -1.9926 4.9335 -0.6106 H 0 0 0.9402 -3.3006 -0.7207 H 0 0 -1.6348 -1.9342 -1.6649 H 0 0 1.8458 -0.3292 -1.4563 H 0 0 -0.3213 -0.7317 -3.2713 H 0 0 -1.5930 -2.4773 0.7837 H 0 0 -1.2885 -4.1207 0.1987 H 0 0 -1.3120 -6.0526 2.4690 H 0 0 0.4746 -7.6373 -0.2434 H 0 0 3.6329 -2.6320 -1.4014 H 0 0 5.2557 -4.4859 -3.1725 H 0 0 1.8196 -2.4840 -2.6180 H 0 0 0.0420 -3.9069 -2.8453 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 70 > 3.45971 > -11.90339 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7563 -1.8795 -2.5059 N 0 0 -0.8997 -1.6034 -1.4952 C 0 0 -2.9818 -1.2829 -2.5036 C 0 0 -1.0754 -0.7862 -0.4379 N 0 0 -3.2705 -0.4171 -1.4375 C 0 0 -2.2935 -0.2230 -0.4698 C 0 0 -4.3948 0.3160 -1.1471 N 0 0 -4.1126 0.9403 -0.0249 C 0 0 -2.8502 0.6498 0.4265 N 0 0 -3.8938 -1.5304 -3.5125 N 0 0 3.5305 -1.4412 -3.0683 P 0 0 2.3451 -0.5449 -2.4445 O 0 0 2.3333 0.8857 -1.7010 P 0 0 3.1354 0.6542 -0.3210 O 0 0 2.7764 -0.1600 1.0256 P 0 0 -0.2209 1.9752 2.4323 C 0 0 3 0 0 0 -1.0961 1.9522 1.2817 O 0 0 -0.8224 1.0167 3.4663 C 0 0 3 0 0 0 -2.2664 1.2015 1.6311 C 0 0 3 0 0 0 -1.8064 0.1895 2.6640 C 0 0 3 0 0 0 1.2041 1.6992 1.9680 C 0 0 1.3169 0.3711 1.4743 O 0 0 2.4770 -1.6604 0.5042 O 0 0 3.8311 -0.0862 2.0919 O 0 0 3.3507 1.7845 -2.5795 O 0 0 0.9690 1.4902 -1.5391 O 0 0 4.5030 -1.7450 -1.8136 O 0 0 4.2287 -0.8344 -4.2504 O 0 0 2.8468 -2.8750 -3.3637 O 0 0 -2.8770 -0.2485 3.4816 O 0 0 0.1260 0.1894 4.1127 O 0 0 0.0561 -2.1125 -1.5476 H 0 0 -4.7783 1.6109 0.5018 H 0 0 -3.6498 -2.1601 -4.2647 H 0 0 -4.8028 -1.0874 -3.5054 H 0 0 -0.2577 2.9964 2.8301 H 0 0 -1.3500 1.5823 4.2447 H 0 0 -2.9987 1.8960 2.0637 H 0 0 -1.3153 -0.6902 2.2351 H 0 0 1.9086 1.8351 2.7949 H 0 0 1.4751 2.3865 1.1600 H 0 0 1.7990 -1.7926 -0.1907 H 0 0 4.2628 1.4579 -2.7324 H 0 0 4.1248 -2.1601 -1.0095 H 0 0 2.3041 -2.9839 -4.1735 H 0 0 -3.5247 -0.6864 2.9035 H 0 0 0.7329 0.7684 4.6044 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 71 > 3.45972 > -11.90338 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1216 -0.4143 0.2945 N 0 0 4.9557 -1.0873 0.4296 C 0 0 6.1434 0.7072 -0.4816 C 0 0 3.7557 -0.8057 -0.1104 N 0 0 4.9379 1.0878 -1.0919 C 0 0 3.8162 0.3026 -0.8639 C 0 0 4.6306 2.1443 -1.9143 N 0 0 3.3490 2.0098 -2.1771 C 0 0 2.8069 0.9108 -1.5604 N 0 0 7.3098 1.4299 -0.6483 N 0 0 0.8231 2.2029 2.5866 P 0 0 0.1825 0.8241 3.1257 O 0 0 0.4164 0.0033 4.4956 P 0 0 -0.2029 -1.4556 4.1786 O 0 0 0.1059 -2.5436 3.0252 P 0 0 0.3400 -1.3087 -0.6919 C 0 0 3 0 0 0 0.9917 -0.0578 -0.4064 O 0 0 0.9536 -1.7742 -2.0015 C 0 0 3 0 0 0 1.4070 0.5342 -1.6527 C 0 0 3 0 0 0 1.0996 -0.4702 -2.7610 C 0 0 3 0 0 0 0.5625 -2.2795 0.4579 C 0 0 0.0311 -1.7054 1.6456 O 0 0 1.6802 -2.8626 3.2190 O 0 0 -0.7777 -3.7567 3.0703 O 0 0 2.0120 -0.2560 4.5195 O 0 0 -0.1298 0.6582 5.7300 O 0 0 2.3022 1.7957 2.0810 O 0 0 0.7871 3.3314 3.5753 O 0 0 0.0148 2.4815 1.2155 O 0 0 -0.1416 -0.0969 -3.3587 O 0 0 0.1509 -2.7118 -2.6864 O 0 0 4.9948 -1.9710 1.0572 H 0 0 2.7629 2.6722 -2.7997 H 0 0 7.3229 2.2630 -1.2208 H 0 0 8.1566 1.1244 -0.1886 H 0 0 -0.7338 -1.1063 -0.7942 H 0 0 1.9461 -2.2099 -1.8361 H 0 0 0.8355 1.4625 -1.7732 H 0 0 1.8500 -0.5116 -3.5563 H 0 0 1.6303 -2.4580 0.6145 H 0 0 0.0649 -3.2354 0.2671 H 0 0 2.3180 -2.1175 3.2144 H 0 0 2.6059 0.4746 4.7945 H 0 0 2.9174 2.5032 1.7929 H 0 0 -0.0226 1.7747 0.5369 H 0 0 -0.3922 -0.8106 -3.9700 H 0 0 0.0538 -3.4912 -2.1136 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 72 > 3.4708 > -11.8923 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5707 -3.8034 3.2072 N 0 0 -0.0857 -2.6580 3.5083 C 0 0 1.3863 -3.8235 2.1134 C 0 0 -0.0592 -1.4772 2.8610 N 0 0 1.4856 -2.6385 1.3681 C 0 0 0.7493 -1.5422 1.7919 C 0 0 2.2077 -2.3274 0.2411 N 0 0 1.9174 -1.0696 -0.0158 C 0 0 1.0259 -0.5535 0.8859 N 0 0 2.0788 -4.9684 1.7667 N 0 0 -2.9102 -1.8966 -0.6471 P 0 0 -2.5826 -0.3599 -1.0057 O 0 0 -2.7578 0.4804 -2.3719 P 0 0 -1.9299 1.8396 -2.1175 O 0 0 -2.1199 3.0179 -1.0322 P 0 0 1.0875 2.5401 -0.5113 C 0 0 3 0 0 0 0.3973 1.2809 -0.4516 O 0 0 1.0995 3.0644 0.9137 C 0 0 3 0 0 0 0.4693 0.7875 0.8990 C 0 0 3 0 0 0 1.3034 1.7834 1.6959 C 0 0 3 0 0 0 0.4486 3.4553 -1.5510 C 0 0 -0.8204 3.9694 -1.1644 O 0 0 -3.3001 3.9206 -1.6724 O 0 0 -2.4109 2.5487 0.3640 O 0 0 -1.8379 -0.3194 -3.4338 O 0 0 -4.1799 0.6827 -2.8061 O 0 0 -1.6913 -2.7180 -1.3207 O 0 0 -4.2743 -2.3677 -1.0589 O 0 0 -2.6113 -2.0234 0.9347 O 0 0 0.8217 1.9241 3.0211 O 0 0 2.1634 3.9707 1.1335 O 0 0 -0.7179 -2.6992 4.3886 H 0 0 2.3202 -0.4926 -0.8371 H 0 0 1.9782 -5.8029 2.3284 H 0 0 2.6818 -4.9807 0.9553 H 0 0 2.1114 2.3252 -0.8454 H 0 0 0.1610 3.5486 1.2053 H 0 0 -0.5563 0.7078 1.2772 H 0 0 2.3654 1.5134 1.7447 H 0 0 0.3380 2.9361 -2.5086 H 0 0 1.0973 4.3209 -1.7202 H 0 0 -3.1874 4.2683 -2.5824 H 0 0 -0.8970 -0.4860 -3.2127 H 0 0 -0.7706 -2.4776 -1.0832 H 0 0 -3.2824 -1.6997 1.5724 H 0 0 0.8939 1.0553 3.4517 H 0 0 2.0148 4.7413 0.5596 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 73 > 3.52924 > -11.83386 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5619 2.2903 -0.4848 N 0 0 4.1573 1.7053 0.6673 C 0 0 3.9765 1.9060 -1.6558 C 0 0 3.2185 0.7558 0.8455 N 0 0 2.9829 0.9174 -1.5795 C 0 0 2.6682 0.4082 -0.3284 C 0 0 2.2167 0.3192 -2.5497 N 0 0 1.4517 -0.5350 -1.9038 C 0 0 1.6860 -0.5205 -0.5551 N 0 0 4.3551 2.4745 -2.8577 N 0 0 4.1630 -7.9235 -3.0931 P 0 0 2.8635 -6.9840 -3.2712 O 0 0 1.3773 -7.0884 -2.6520 P 0 0 0.5554 -5.8910 -3.3541 O 0 0 0.7276 -4.2874 -3.3058 P 0 0 -0.4246 -3.1649 0.2815 C 0 0 3 0 0 0 -0.2490 -1.7622 -0.0114 O 0 0 0.7230 -3.5438 1.2110 C 0 0 3 0 0 0 1.0403 -1.3331 0.4632 C 0 0 3 0 0 0 1.8266 -2.5867 0.8173 C 0 0 3 0 0 0 -0.5367 -3.9296 -1.0380 C 0 0 0.6990 -3.8974 -1.7386 O 0 0 2.2769 -4.0580 -3.7106 O 0 0 -0.2433 -3.5320 -4.1670 O 0 0 0.7682 -8.4153 -3.3465 O 0 0 1.3240 -7.0944 -1.1522 O 0 0 3.7663 -9.2790 -3.8778 O 0 0 4.6246 -8.1117 -1.6785 O 0 0 5.2498 -7.2339 -4.0717 O 0 0 2.7017 -2.3655 1.9108 O 0 0 1.1162 -4.8982 1.1183 O 0 0 4.6576 2.0489 1.5664 H 0 0 0.7171 -1.1795 -2.3658 H 0 0 5.0720 3.1871 -2.8702 H 0 0 3.9210 2.1852 -3.7237 H 0 0 -1.3793 -3.2693 0.8099 H 0 0 0.4299 -3.3627 2.2527 H 0 0 0.8746 -0.6875 1.3342 H 0 0 2.4217 -2.9745 -0.0168 H 0 0 -0.8080 -4.9744 -0.8588 H 0 0 -1.3074 -3.4686 -1.6648 H 0 0 2.9736 -4.5170 -3.1951 H 0 0 0.7739 -8.4819 -4.3251 H 0 0 3.1631 -9.9185 -3.4427 H 0 0 6.1701 -7.5733 -4.0710 H 0 0 3.3437 -1.6879 1.6389 H 0 0 1.4743 -5.0533 0.2280 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 74 > 3.55578 > -11.80732 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7783 -1.7398 2.5323 N 0 0 -2.2893 -1.4699 1.3000 C 0 0 -1.9150 -1.7612 3.5876 C 0 0 -1.0203 -1.2057 0.9382 N 0 0 -0.5641 -1.4933 3.3158 C 0 0 -0.2033 -1.2294 2.0014 C 0 0 0.5327 -1.4360 4.1407 N 0 0 1.5382 -1.1343 3.3488 C 0 0 1.1436 -0.9901 2.0424 N 0 0 -2.3661 -2.0326 4.8655 N 0 0 -0.8060 2.8810 1.0597 P 0 0 -1.4401 1.8591 -0.0158 O 0 0 -2.5094 2.0822 -1.2036 P 0 0 -2.8107 0.6089 -1.7817 O 0 0 -2.0065 -0.3528 -2.7951 P 0 0 1.6434 -0.3411 -1.3163 C 0 0 3 0 0 0 1.3381 0.1747 -0.0089 O 0 0 1.8595 -1.8285 -1.0856 C 0 0 3 0 0 0 2.0434 -0.6298 0.9600 C 0 0 3 0 0 0 2.6344 -1.8305 0.2191 C 0 0 3 0 0 0 0.5386 0.0207 -2.3001 C 0 0 -0.6355 -0.7327 -2.0313 O 0 0 -2.8532 -1.7296 -2.7285 O 0 0 -1.8442 0.1957 -4.1834 O 0 0 -3.8738 2.4497 -0.4169 O 0 0 -2.1025 3.0898 -2.2390 O 0 0 -0.1656 4.0551 0.1512 O 0 0 0.1598 2.2657 2.0295 O 0 0 -2.0728 3.6001 1.7582 O 0 0 4.0158 -1.5803 -0.0352 O 0 0 2.5405 -2.4581 -2.1493 O 0 0 -3.0196 -1.4643 0.4984 H 0 0 2.5659 -1.0045 3.6607 H 0 0 -3.3473 -2.2198 5.0202 H 0 0 -1.7249 -2.0461 5.6469 H 0 0 2.5686 0.1446 -1.6540 H 0 0 0.9072 -2.3469 -0.9298 H 0 0 2.8231 0.0078 1.3943 H 0 0 2.5636 -2.7836 0.7523 H 0 0 0.8585 -0.2048 -3.3225 H 0 0 0.2991 1.0862 -2.2271 H 0 0 -3.0106 -2.1477 -1.8556 H 0 0 -4.2040 1.8323 0.2700 H 0 0 -0.7394 4.5228 -0.4924 H 0 0 -2.5558 3.1237 2.4665 H 0 0 4.4682 -1.5530 0.8254 H 0 0 3.4093 -2.0316 -2.2429 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 75 > 3.55733 > -11.80577 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.1539 -0.8564 -2.7549 N 0 0 6.3668 0.2354 -2.6066 C 0 0 6.6878 -2.0630 -2.3209 C 0 0 5.1346 0.3190 -2.0688 N 0 0 5.4090 -2.0848 -1.7430 C 0 0 4.7158 -0.8867 -1.6534 C 0 0 4.6641 -3.1131 -1.2191 N 0 0 3.5421 -2.5538 -0.8188 C 0 0 3.5239 -1.2052 -1.0559 N 0 0 7.4532 -3.2066 -2.4510 N 0 0 -4.8771 0.5451 -1.1248 P 0 0 -4.3639 -0.3873 0.0892 O 0 0 -4.3872 -1.9889 0.2842 P 0 0 -3.7503 -2.2016 1.7534 O 0 0 -2.3026 -1.8207 2.3623 P 0 0 0.5124 -0.8829 0.4052 C 0 0 3 0 0 0 1.9164 -0.6120 0.5496 O 0 0 0.2885 -1.1940 -1.0681 C 0 0 3 0 0 0 2.4557 -0.2719 -0.7436 C 0 0 3 0 0 0 1.2815 -0.2564 -1.7202 C 0 0 3 0 0 0 0.1088 -2.0097 1.3453 C 0 0 -1.2743 -2.2939 1.2085 O 0 0 -2.2805 -0.2059 2.2747 O 0 0 -2.0438 -2.3786 3.7313 O 0 0 -5.9522 -2.3230 0.5129 O 0 0 -3.7259 -2.7781 -0.8069 O 0 0 -4.6144 2.0412 -0.5733 O 0 0 -4.2538 0.2360 -2.4537 O 0 0 -6.4848 0.3956 -1.0628 O 0 0 1.6319 -0.6589 -3.0289 O 0 0 -1.0327 -0.8952 -1.4794 O 0 0 6.7863 1.1672 -2.9703 H 0 0 2.7185 -3.0779 -0.3548 H 0 0 7.1047 -4.0995 -2.1292 H 0 0 8.3699 -3.1495 -2.8730 H 0 0 -0.0382 0.0262 0.6788 H 0 0 0.5063 -2.2374 -1.3228 H 0 0 2.9052 0.7239 -0.6622 H 0 0 0.8605 0.7552 -1.7818 H 0 0 0.6703 -2.9227 1.1203 H 0 0 0.3512 -1.7478 2.3817 H 0 0 -1.5371 0.2808 2.6900 H 0 0 -6.5479 -2.3531 -0.2658 H 0 0 -4.7588 2.8010 -1.1765 H 0 0 -7.0278 0.8157 -1.7634 H 0 0 0.8105 -0.7155 -3.5465 H 0 0 -1.6335 -1.4594 -0.9633 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 76 > 3.56479 > -11.79831 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3748 -3.9291 2.1968 N 0 0 -0.6878 -2.9958 1.2677 C 0 0 0.6859 -3.6997 3.0233 C 0 0 -0.0863 -1.8158 1.0233 N 0 0 1.3858 -2.4958 2.8477 C 0 0 0.9498 -1.6291 1.8556 C 0 0 2.4804 -1.9768 3.4969 N 0 0 2.7088 -0.8212 2.9112 C 0 0 1.8070 -0.5626 1.9127 N 0 0 1.0460 -4.6235 3.9863 N 0 0 -2.1213 -1.2350 -3.1216 P 0 0 -2.3645 -1.1312 -1.5351 O 0 0 -3.4003 -0.3387 -0.5911 P 0 0 -3.2363 1.2145 -1.0034 O 0 0 -3.3473 2.5552 -0.1109 P 0 0 0.0270 1.4735 -0.1697 C 0 0 3 0 0 0 0.5038 1.2420 1.1673 O 0 0 1.2561 1.4295 -1.0625 C 0 0 3 0 0 0 1.8024 0.6284 1.0848 C 0 0 3 0 0 0 2.0901 0.3636 -0.3879 C 0 0 3 0 0 0 -0.7072 2.8049 -0.2347 C 0 0 -1.8886 2.7499 0.5586 O 0 0 -3.4700 3.7371 -1.2081 O 0 0 -4.4788 2.5347 0.8769 O 0 0 -4.8587 -0.7209 -1.1722 O 0 0 -3.2312 -0.6067 0.8765 O 0 0 -3.3869 -2.0781 -3.6687 O 0 0 -0.7941 -1.8194 -3.5112 O 0 0 -2.3829 0.2510 -3.6976 O 0 0 3.4648 0.5373 -0.6858 O 0 0 0.9306 1.0562 -2.3883 O 0 0 -1.5379 -3.2319 0.6368 H 0 0 3.5059 -0.1359 3.1660 H 0 0 0.5164 -5.4794 4.0805 H 0 0 1.8331 -4.4517 4.5969 H 0 0 -0.6615 0.6590 -0.4123 H 0 0 1.7925 2.3861 -1.0877 H 0 0 2.5262 1.3321 1.5139 H 0 0 1.7955 -0.6377 -0.7222 H 0 0 -0.9520 3.0625 -1.2682 H 0 0 -0.0866 3.6059 0.1800 H 0 0 -2.8249 3.7885 -1.9442 H 0 0 -5.0792 -0.4839 -2.0974 H 0 0 -4.2947 -1.7521 -3.4965 H 0 0 -1.6695 0.9199 -3.6259 H 0 0 3.9601 -0.1159 -0.1625 H 0 0 0.3489 1.7449 -2.7521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 77 > 3.56615 > -11.79695 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3149 -0.3768 -0.6940 N 0 0 4.9123 -1.6078 -1.0899 C 0 0 4.3813 0.4940 -0.2125 C 0 0 3.6715 -2.1324 -1.0803 N 0 0 3.0532 0.0439 -0.1624 C 0 0 2.7868 -1.2453 -0.5993 C 0 0 1.8990 0.6592 0.2547 N 0 0 0.9495 -0.2327 0.0719 C 0 0 1.4370 -1.4076 -0.4323 N 0 0 4.7411 1.7618 0.2044 N 0 0 0.1517 3.3867 1.6768 P 0 0 -1.1124 2.3818 1.6538 O 0 0 -2.3871 2.2706 0.6708 P 0 0 -3.3769 1.2546 1.4395 O 0 0 -3.2685 -0.3102 1.8142 P 0 0 -1.6149 -2.9504 -0.4725 C 0 0 3 0 0 0 -0.3731 -2.7582 0.2280 O 0 0 -1.4198 -2.2460 -1.8059 C 0 0 3 0 0 0 0.6808 -2.6068 -0.7465 C 0 0 3 0 0 0 0.0273 -2.5726 -2.1284 C 0 0 3 0 0 0 -2.7726 -2.4465 0.3800 C 0 0 -2.7622 -1.0264 0.4572 O 0 0 -1.9809 -0.3825 2.7899 O 0 0 -4.5243 -0.8829 2.4063 O 0 0 -3.1312 3.6953 0.8465 O 0 0 -2.0773 1.8944 -0.7481 O 0 0 0.6089 3.4662 0.1290 O 0 0 1.2320 2.9960 2.6418 O 0 0 -0.5157 4.8332 1.9481 O 0 0 0.1486 -3.8559 -2.7394 O 0 0 -2.3141 -2.6950 -2.8010 O 0 0 5.6958 -2.2577 -1.4644 H 0 0 -0.0978 -0.0799 0.2880 H 0 0 5.7091 2.0486 0.1544 H 0 0 4.0467 2.4032 0.5629 H 0 0 -1.7497 -4.0302 -0.6140 H 0 0 -1.5199 -1.1595 -1.7035 H 0 0 1.3560 -3.4619 -0.6277 H 0 0 0.4761 -1.8512 -2.8179 H 0 0 -2.7002 -2.8652 1.3898 H 0 0 -3.7291 -2.7473 -0.0583 H 0 0 -1.1303 -0.0030 2.4829 H 0 0 -2.7694 4.4787 0.3802 H 0 0 1.4417 3.9326 -0.0962 H 0 0 0.0706 5.6018 2.1141 H 0 0 -0.2161 -4.5239 -2.1353 H 0 0 -3.2162 -2.5033 -2.4932 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 78 > 3.5953 > -11.7678 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4361 1.5351 3.6404 N 0 0 0.1577 1.6915 2.4354 C 0 0 -0.3654 0.3176 4.2497 C 0 0 0.8349 0.7844 1.7072 N 0 0 0.3268 -0.6992 3.5728 C 0 0 0.8820 -0.4001 2.3352 C 0 0 0.5763 -2.0055 3.9144 N 0 0 1.2675 -2.4932 2.9083 C 0 0 1.4695 -1.5639 1.9168 N 0 0 -0.9541 0.1080 5.4826 N 0 0 -2.8367 -0.7336 0.3299 P 0 0 -2.0762 0.6621 0.0575 O 0 0 -2.5107 1.9919 -0.7476 P 0 0 -1.1945 2.9241 -0.7511 O 0 0 0.2715 2.7672 -1.4063 P 0 0 2.0903 -0.7107 -1.3508 C 0 0 3 0 0 0 2.5399 -0.6198 0.0142 O 0 0 0.9125 -1.6700 -1.2979 C 0 0 3 0 0 0 2.1972 -1.8498 0.6885 C 0 0 3 0 0 0 1.4033 -2.7028 -0.3037 C 0 0 3 0 0 0 1.7762 0.6758 -1.8981 C 0 0 0.6105 1.1948 -1.2741 O 0 0 0.0081 2.9865 -2.9867 O 0 0 1.3037 3.6886 -0.8227 O 0 0 -2.6427 1.4813 -2.2756 O 0 0 -3.7428 2.6608 -0.2106 O 0 0 -4.2659 -0.2885 0.9411 O 0 0 -2.0841 -1.7074 1.1887 O 0 0 -3.2166 -1.3003 -1.1345 O 0 0 2.2945 -3.6117 -0.9482 O 0 0 0.5843 -2.2103 -2.5595 O 0 0 0.0739 2.6802 1.9977 H 0 0 1.6424 -3.5052 2.8353 H 0 0 -1.4437 0.8660 5.9381 H 0 0 -0.9003 -0.7955 5.9331 H 0 0 2.9155 -1.1294 -1.9412 H 0 0 0.0226 -1.1810 -0.8885 H 0 0 3.1374 -2.3273 0.9891 H 0 0 0.5891 -3.2904 0.1311 H 0 0 1.5929 0.6266 -2.9759 H 0 0 2.6130 1.3555 -1.7067 H 0 0 -0.6656 2.4402 -3.4430 H 0 0 -1.9088 0.9610 -2.6658 H 0 0 -4.8274 0.3326 0.4303 H 0 0 -2.5262 -1.7604 -1.6577 H 0 0 2.6173 -4.2301 -0.2706 H 0 0 1.3602 -2.6960 -2.8876 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 79 > 3.67872 > -11.68438 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4586 4.1127 -2.4870 N 0 0 1.3802 2.7637 -2.4160 C 0 0 1.7323 4.8128 -1.3488 C 0 0 1.5389 1.9677 -1.3424 N 0 0 1.9129 4.0728 -0.1696 C 0 0 1.8038 2.6909 -0.2443 C 0 0 2.1909 4.4679 1.1162 N 0 0 2.2488 3.3525 1.8103 C 0 0 2.0212 2.2457 1.0319 N 0 0 1.8237 6.1919 -1.3703 N 0 0 -5.5837 -2.9134 1.6079 P 0 0 -5.3691 -1.7293 0.5329 O 0 0 -4.0246 -0.9809 0.0430 P 0 0 -3.2094 -2.1418 -0.7291 O 0 0 -1.8258 -2.0738 -1.5612 P 0 0 1.4140 -1.0709 0.4045 C 0 0 3 0 0 0 0.9172 0.1717 0.9339 O 0 0 2.8809 -0.8221 0.1046 C 0 0 3 0 0 0 2.0195 0.8834 1.5307 C 0 0 3 0 0 0 3.2814 0.0594 1.2681 C 0 0 3 0 0 0 0.6097 -1.4708 -0.8224 C 0 0 -0.7343 -1.7146 -0.4237 O 0 0 -1.5305 -3.6263 -1.9027 O 0 0 -1.8600 -1.1584 -2.7499 O 0 0 -4.5510 -0.0286 -1.1523 O 0 0 -3.2666 -0.2745 1.1279 O 0 0 -5.1880 -2.2269 3.0172 O 0 0 -4.8677 -4.1980 1.3124 O 0 0 -7.1920 -3.0439 1.7063 O 0 0 4.4267 0.8297 0.9614 O 0 0 3.6099 -2.0351 0.0858 O 0 0 1.1600 2.2576 -3.3496 H 0 0 2.4515 3.2835 2.8705 H 0 0 1.6840 6.6883 -2.2397 H 0 0 2.0269 6.7084 -0.5253 H 0 0 1.2875 -1.8318 1.1859 H 0 0 3.0320 -0.3123 -0.8534 H 0 0 1.8238 0.9364 2.6083 H 0 0 3.5193 -0.5615 2.1407 H 0 0 1.0148 -2.3809 -1.2756 H 0 0 0.6060 -0.6687 -1.5665 H 0 0 -0.7752 -3.8484 -2.4876 H 0 0 -3.9251 0.6055 -1.5624 H 0 0 -4.2389 -2.1120 3.2369 H 0 0 -7.6717 -3.5289 1.0015 H 0 0 4.6155 1.3919 1.7319 H 0 0 4.5510 -1.8070 -0.0037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 80 > 3.71432 > -11.64878 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2332 -5.2645 2.5226 N 0 0 -2.4049 -4.4948 1.4220 C 0 0 -1.4376 -4.8012 3.5301 C 0 0 -1.8850 -3.2822 1.1544 N 0 0 -0.8461 -3.5413 3.3495 C 0 0 -1.1095 -2.8653 2.1672 C 0 0 -0.0114 -2.8015 4.1532 N 0 0 0.2321 -1.7011 3.4735 C 0 0 -0.4069 -1.6946 2.2622 N 0 0 -1.2317 -5.5520 4.6720 N 0 0 -0.9399 0.0988 -4.0531 P 0 0 -0.6516 1.5368 -4.7205 O 0 0 0.5195 2.6316 -4.5519 P 0 0 0.8861 2.6214 -2.9815 O 0 0 2.0592 3.3586 -2.1523 P 0 0 1.1081 1.1345 0.8895 C 0 0 3 0 0 0 1.0282 -0.2918 1.0532 O 0 0 -0.3246 1.6554 0.8350 C 0 0 3 0 0 0 -0.3470 -0.6509 1.2594 C 0 0 3 0 0 0 -1.0774 0.6247 1.6474 C 0 0 3 0 0 0 1.9066 1.4308 -0.3725 C 0 0 1.9130 2.8249 -0.6328 O 0 0 3.4145 2.6599 -2.6930 O 0 0 2.0503 4.8549 -2.2780 O 0 0 1.7984 1.9349 -5.2534 O 0 0 0.1823 3.9861 -5.1045 O 0 0 0.5065 -0.6186 -3.9764 O 0 0 -1.9910 -0.7171 -4.7483 O 0 0 -1.2752 0.4136 -2.5047 O 0 0 -2.4412 0.5837 1.2665 O 0 0 -0.4412 2.9540 1.3888 O 0 0 -3.0465 -4.9133 0.6542 H 0 0 0.8585 -0.8846 3.8064 H 0 0 -1.6736 -6.4566 4.7611 H 0 0 -0.6409 -5.2082 5.4171 H 0 0 1.6359 1.5507 1.7570 H 0 0 -0.7084 1.6975 -0.1897 H 0 0 -0.7284 -1.0628 0.3172 H 0 0 -1.0232 0.8483 2.7193 H 0 0 1.4885 0.8795 -1.2224 H 0 0 2.9400 1.0874 -0.2535 H 0 0 3.4906 1.6825 -2.6683 H 0 0 2.0836 1.0454 -4.9567 H 0 0 1.2244 -0.1869 -3.4668 H 0 0 -2.1782 0.7134 -2.2664 H 0 0 -2.8565 -0.1530 1.7466 H 0 0 -0.1122 2.9270 2.3033 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 81 > 3.71743 > -11.64567 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 0 0 999 V2000 4.7133 3.4784 0.5974 N 0 0 5.0869 2.2023 0.8521 C 0 0 3.4318 3.7171 0.1938 C 0 0 4.3533 1.0758 0.7639 N 0 0 2.5821 2.6063 0.0702 C 0 0 3.1021 1.3542 0.3656 C 0 0 1.2645 2.5059 -0.3072 N 0 0 0.9877 1.2212 -0.2440 C 0 0 2.0672 0.4810 0.1620 N 0 0 3.0021 5.0030 -0.0762 N 0 0 -1.7345 2.1058 2.7114 P 0 0 -3.0636 1.4071 2.1197 O 0 0 -3.3051 0.6179 0.7305 P 0 0 -2.4986 -0.7592 0.9467 O 0 0 -2.7653 -2.0700 1.8454 P 0 0 0.1965 -2.2972 0.3600 C 0 0 1 0 0 0 0.9629 -1.3509 1.1236 O 0 0 1.1907 -2.9321 -0.5962 C 0 0 2 0 0 0 2.1059 -0.9595 0.3395 C 0 0 1 0 0 0 2.0469 -1.7389 -0.9720 C 0 0 1 0 0 0 -0.4832 -3.2901 1.2913 C 0 0 -1.2981 -2.6156 2.2441 O 0 0 -3.3152 -1.4684 3.2431 O 0 0 -3.6793 -3.0814 1.2165 O 0 0 -4.8581 0.1778 0.8144 O 0 0 -2.9310 1.3914 -0.4993 O 0 0 -2.1160 2.4905 4.2333 O 0 0 -1.2344 3.2655 1.8988 O 0 0 -0.6589 0.9125 2.8794 O 0 0 3.3374 -2.1575 -1.3823 O 0 0 0.5563 -3.5140 -1.7188 O 0 0 6.1155 2.0715 1.1702 H 0 0 0.0304 0.7763 -0.4791 H 0 0 2.0509 5.1772 -0.3720 H 0 0 3.6437 5.7771 0.0294 H 0 0 -0.5616 -1.7364 -0.1969 H 0 0 1.7967 -3.7043 -0.1079 H 0 0 3.0009 -1.2044 0.9226 H 0 0 1.5986 -1.1707 -1.7958 H 0 0 -1.0884 -4.0119 0.7336 H 0 0 0.2653 -3.8461 1.8656 H 0 0 -2.7830 -0.7946 3.7158 H 0 0 -5.2743 -0.2478 0.0347 H 0 0 -2.4443 1.7863 4.8318 H 0 0 -0.8835 0.1328 3.4296 H 0 0 3.8712 -1.3569 -1.5231 H 0 0 0.0255 -2.8281 -2.1580 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 82 > 3.72161 > -11.64149 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3833 -4.0551 3.4394 N 0 0 2.1067 -3.8103 3.8189 C 0 0 3.8945 -3.3675 2.3772 C 0 0 1.2187 -2.9508 3.2832 N 0 0 3.0471 -2.4436 1.7458 C 0 0 1.7603 -2.2988 2.2426 C 0 0 3.2473 -1.6041 0.6764 N 0 0 2.1089 -0.9599 0.5275 C 0 0 1.1733 -1.3497 1.4474 N 0 0 5.1928 -3.5813 1.9539 N 0 0 -0.5962 6.1563 -3.1313 P 0 0 -1.3845 5.2243 -4.1865 O 0 0 -1.5629 3.6211 -4.2433 P 0 0 -2.4922 3.2735 -2.9719 O 0 0 -3.0930 1.8730 -2.4398 P 0 0 -1.1391 0.9092 0.3877 C 0 0 3 0 0 0 -0.6847 -0.4545 0.2988 O 0 0 -0.3340 1.5123 1.5245 C 0 0 3 0 0 0 -0.1845 -0.8523 1.5937 C 0 0 3 0 0 0 -0.2861 0.3639 2.5127 C 0 0 3 0 0 0 -0.9259 1.6152 -0.9431 C 0 0 -1.8024 1.0505 -1.9143 O 0 0 -3.8763 2.2887 -1.0869 O 0 0 -3.9331 1.1283 -3.4362 O 0 0 -2.5472 3.3975 -5.5058 O 0 0 -0.2768 2.8508 -4.3125 O 0 0 0.9617 5.8454 -3.4323 O 0 0 -0.9951 5.9664 -1.6968 O 0 0 -0.7877 7.6612 -3.6860 O 0 0 -1.5130 0.2937 3.2372 O 0 0 -0.9383 2.6771 2.0442 O 0 0 1.7535 -4.3845 4.6686 H 0 0 1.9140 -0.2073 -0.2241 H 0 0 5.7713 -4.2556 2.4361 H 0 0 5.5699 -3.0697 1.1677 H 0 0 -2.2103 0.8847 0.6237 H 0 0 0.6805 1.7578 1.1875 H 0 0 -0.8040 -1.6896 1.9345 H 0 0 0.5245 0.4633 3.2412 H 0 0 0.0948 1.4629 -1.3078 H 0 0 -1.1036 2.6913 -0.8510 H 0 0 -4.7712 2.6834 -1.1609 H 0 0 -3.4050 3.8725 -5.5278 H 0 0 1.2986 5.9602 -4.3463 H 0 0 -1.6307 8.1293 -3.5061 H 0 0 -1.4582 -0.4786 3.8259 H 0 0 -0.4382 2.9361 2.8369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 83 > 3.72236 > -11.64074 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1842 -0.1589 1.6081 N 0 0 2.8329 -0.1858 1.6751 C 0 0 4.8087 -0.9403 0.6806 C 0 0 1.9685 -0.9009 0.9314 N 0 0 3.9931 -1.7250 -0.1499 C 0 0 2.6189 -1.6534 0.0320 C 0 0 4.3017 -2.5983 -1.1646 N 0 0 3.1419 -3.0473 -1.5928 C 0 0 2.0901 -2.5067 -0.8985 N 0 0 6.1870 -0.9497 0.5741 N 0 0 -2.5637 5.6395 0.1053 P 0 0 -2.4248 4.0355 0.1910 O 0 0 -3.5177 2.8602 0.3555 P 0 0 -2.6189 1.5217 0.4380 O 0 0 -1.3744 1.1123 1.3819 P 0 0 -1.3623 -2.5186 -0.0697 C 0 0 3 0 0 0 0.0005 -2.9819 0.0887 O 0 0 -1.4888 -2.0139 -1.5071 C 0 0 3 0 0 0 0.6945 -2.8052 -1.1580 C 0 0 3 0 0 0 -0.0546 -1.7077 -1.8943 C 0 0 3 0 0 0 -1.6526 -1.4646 0.9957 C 0 0 -0.8829 -0.2953 0.7610 O 0 0 -0.2024 2.1287 0.9249 O 0 0 -1.6553 1.0970 2.8557 O 0 0 -4.0551 3.0432 1.8690 O 0 0 -4.5882 2.8274 -0.6951 O 0 0 -3.5791 5.8765 -1.1294 O 0 0 -1.2540 6.3630 -0.0152 O 0 0 -3.4352 6.0503 1.4017 O 0 0 0.1394 -1.7547 -3.2935 O 0 0 -1.9914 -3.0896 -2.3018 O 0 0 2.3882 0.4552 2.4289 H 0 0 3.0023 -3.7574 -2.3967 H 0 0 6.7408 -0.3738 1.1936 H 0 0 6.6475 -1.5321 -0.1116 H 0 0 -2.0115 -3.3837 0.1089 H 0 0 -2.1717 -1.1678 -1.6270 H 0 0 0.6594 -3.7568 -1.7035 H 0 0 0.2291 -0.7120 -1.5356 H 0 0 -1.3895 -1.8428 1.9888 H 0 0 -2.7169 -1.2072 0.9850 H 0 0 -0.2256 3.0539 1.2492 H 0 0 -4.7060 3.7523 2.0575 H 0 0 -4.4523 5.4295 -1.1184 H 0 0 -3.5356 7.0003 1.6233 H 0 0 1.0868 -1.6168 -3.4630 H 0 0 -1.9553 -2.8021 -3.2302 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 84 > 3.73133 > -11.63177 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9405 -3.0189 5.6706 N 0 0 2.9758 -1.6933 5.3963 C 0 0 2.2111 -3.8371 4.8581 C 0 0 2.3726 -1.0233 4.3951 N 0 0 1.5412 -3.2359 3.7814 C 0 0 1.6666 -1.8632 3.6224 C 0 0 0.7423 -3.7657 2.7971 N 0 0 0.3894 -2.7390 2.0540 C 0 0 0.9187 -1.5628 2.5161 N 0 0 2.1433 -5.1972 5.0954 N 0 0 -1.8278 -1.1029 -4.0885 P 0 0 -3.3127 -0.6770 -3.6273 O 0 0 -4.2892 0.5364 -4.0473 P 0 0 -3.5657 1.8636 -3.4744 O 0 0 -3.2817 2.3069 -1.9462 P 0 0 -0.7811 0.2163 0.2298 C 0 0 3 0 0 0 -0.6597 -0.0670 1.6309 O 0 0 0.5618 0.8008 -0.1781 C 0 0 3 0 0 0 0.7375 -0.2459 1.9333 C 0 0 3 0 0 0 1.5135 -0.0491 0.6350 C 0 0 3 0 0 0 -1.9569 1.1473 -0.0134 C 0 0 -2.2124 1.2230 -1.4066 O 0 0 -2.4076 3.6579 -2.1040 O 0 0 -4.5189 2.4597 -1.1091 O 0 0 -4.1008 0.6637 -5.6476 O 0 0 -5.7135 0.3704 -3.6028 O 0 0 -2.0686 -1.8432 -5.5061 O 0 0 -1.0706 -1.9294 -3.0900 O 0 0 -1.0980 0.2743 -4.5121 O 0 0 2.7337 0.6360 0.8598 O 0 0 0.8076 0.6626 -1.5630 O 0 0 3.5702 -1.0911 6.0753 H 0 0 -0.2392 -2.7897 1.1756 H 0 0 2.6378 -5.5935 5.8830 H 0 0 1.6015 -5.8003 4.4911 H 0 0 -0.9579 -0.7293 -0.3001 H 0 0 0.6593 1.8590 0.0932 H 0 0 1.0065 0.4991 2.6909 H 0 0 1.7432 -0.9882 0.1176 H 0 0 -1.7591 2.1479 0.3883 H 0 0 -2.8513 0.7647 0.4904 H 0 0 -1.5955 3.6351 -2.6535 H 0 0 -3.2007 0.8089 -6.0091 H 0 0 -2.5539 -1.3684 -6.2137 H 0 0 -0.7598 0.8691 -3.8109 H 0 0 3.2710 0.0851 1.4544 H 0 0 0.1667 1.2297 -2.0232 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 85 > 3.75949 > -11.60361 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3302 -3.7530 0.6773 N 0 0 -3.8895 -2.5225 0.7564 C 0 0 -1.9817 -3.8717 0.8469 C 0 0 -3.2907 -1.3384 0.9878 N 0 0 -1.2620 -2.6927 1.0954 C 0 0 -1.9681 -1.4993 1.1491 C 0 0 0.0779 -2.4718 1.3037 N 0 0 0.1866 -1.1721 1.4748 C 0 0 -1.0248 -0.5370 1.3898 N 0 0 -1.3636 -5.1056 0.7718 N 0 0 2.1246 -2.4253 -3.5514 P 0 0 1.8533 -0.8352 -3.5062 O 0 0 1.2938 0.1013 -2.3167 P 0 0 1.1115 1.5566 -2.9920 O 0 0 0.3646 2.8810 -2.4451 P 0 0 0.3495 2.5224 1.0091 C 0 0 3 0 0 0 -0.5043 1.5235 0.4274 O 0 0 -0.2994 2.8754 2.3358 C 0 0 3 0 0 0 -1.2537 0.8920 1.4799 C 0 0 3 0 0 0 -0.8094 1.5243 2.7957 C 0 0 3 0 0 0 0.4823 3.7041 0.0597 C 0 0 1.1802 3.2801 -1.1069 O 0 0 0.8135 4.0165 -3.5057 O 0 0 -1.1226 2.7287 -2.3024 O 0 0 -0.2236 -0.4176 -2.1118 O 0 0 2.1313 0.0920 -1.0714 O 0 0 2.8267 -2.6492 -4.9905 O 0 0 0.9146 -3.2819 -3.3173 O 0 0 3.3321 -2.6710 -2.5067 O 0 0 -1.8983 1.6768 3.6902 O 0 0 0.6237 3.4391 3.2478 O 0 0 -4.9642 -2.4875 0.6135 H 0 0 1.1104 -0.6401 1.6572 H 0 0 -1.9167 -5.9313 0.5874 H 0 0 -0.3638 -5.1903 0.8961 H 0 0 1.3358 2.0634 1.1547 H 0 0 -1.1303 3.5800 2.2114 H 0 0 -2.3159 1.0787 1.2852 H 0 0 -0.0257 0.9591 3.3126 H 0 0 1.0681 4.5048 0.5214 H 0 0 -0.4942 4.1128 -0.2195 H 0 0 1.7694 4.1458 -3.6829 H 0 0 -0.8262 -0.4373 -2.8854 H 0 0 3.6291 -2.1297 -5.2102 H 0 0 3.1298 -2.6961 -1.5472 H 0 0 -2.2482 0.7887 3.8761 H 0 0 1.3634 2.8175 3.3563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 86 > 3.81062 > -11.55248 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4064 -3.4116 0.9590 N 0 0 2.7925 -2.8296 -0.0982 C 0 0 3.1614 -2.9230 2.2090 C 0 0 1.9344 -1.7914 -0.1071 N 0 0 2.2778 -1.8373 2.3092 C 0 0 1.7218 -1.3420 1.1399 C 0 0 1.8303 -1.1242 3.3931 N 0 0 1.0203 -0.2143 2.8941 C 0 0 0.9196 -0.2993 1.5328 N 0 0 3.7662 -3.4810 3.3195 N 0 0 2.8900 3.1155 4.8609 P 0 0 3.4484 1.8647 4.0095 O 0 0 4.8950 1.5551 3.3653 P 0 0 5.1487 2.7521 2.3136 O 0 0 4.5471 3.0049 0.8370 P 0 0 0.8026 2.6838 0.0089 C 0 0 3 0 0 0 1.0579 1.2793 -0.1736 O 0 0 0.0391 2.7849 1.3191 C 0 0 3 0 0 0 0.1280 0.5216 0.6337 C 0 0 3 0 0 0 -0.8245 1.5398 1.2638 C 0 0 3 0 0 0 2.1168 3.4505 -0.0385 C 0 0 2.9471 3.0670 1.0512 O 0 0 4.9602 4.5382 0.5305 O 0 0 5.0089 2.0162 -0.1943 O 0 0 5.9282 1.8834 4.5647 O 0 0 5.0418 0.1786 2.7857 O 0 0 2.9577 4.3598 3.8312 O 0 0 3.5954 3.3608 6.1631 O 0 0 1.3047 2.8418 5.0065 O 0 0 -1.9206 1.7554 0.3727 O 0 0 -0.7045 3.9816 1.4071 O 0 0 3.0241 -3.2583 -1.0672 H 0 0 0.4930 0.5226 3.4827 H 0 0 4.3987 -4.2612 3.2052 H 0 0 3.5854 -3.1145 4.2442 H 0 0 0.1808 3.0201 -0.8306 H 0 0 0.7168 2.7288 2.1773 H 0 0 -0.4078 -0.1679 -0.0297 H 0 0 -1.2489 1.2607 2.2313 H 0 0 1.9398 4.5280 0.0320 H 0 0 2.6353 3.2391 -0.9799 H 0 0 4.7053 5.2339 1.1732 H 0 0 5.8989 2.7680 4.9874 H 0 0 2.5043 4.2838 2.9649 H 0 0 0.9937 2.2098 5.6890 H 0 0 -2.4232 0.9242 0.3250 H 0 0 -1.2589 3.9223 2.2037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 87 > 3.86063 > -11.50247 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2792 -4.3925 0.5030 N 0 0 -2.5341 -3.2441 -0.1675 C 0 0 -1.4119 -4.3579 1.5560 C 0 0 -2.0416 -2.0111 0.0570 N 0 0 -0.8381 -3.1161 1.8711 C 0 0 -1.1946 -2.0208 1.0981 C 0 0 0.0595 -2.7478 2.8440 N 0 0 0.2517 -1.4584 2.6624 C 0 0 -0.4916 -0.9684 1.6224 N 0 0 -1.1199 -5.5044 2.2714 N 0 0 1.2491 -1.3186 -2.2104 P 0 0 0.0386 -0.2605 -2.1117 O 0 0 -0.6448 0.7552 -3.1593 P 0 0 0.5206 1.7982 -3.5482 O 0 0 1.0933 3.1248 -2.8330 P 0 0 1.0126 2.1488 0.9621 C 0 0 3 0 0 0 0.8294 0.7406 0.7318 O 0 0 0.1708 2.4505 2.1955 C 0 0 3 0 0 0 -0.5055 0.3950 1.1323 C 0 0 3 0 0 0 -0.9681 1.4456 2.1425 C 0 0 3 0 0 0 0.5578 2.9131 -0.2794 C 0 0 1.4902 2.6740 -1.3312 O 0 0 2.5315 3.3207 -3.5478 O 0 0 0.1951 4.3244 -2.9311 O 0 0 -0.8148 -0.1207 -4.5076 O 0 0 -1.9152 1.3946 -2.6795 O 0 0 0.6497 -2.5222 -3.1079 O 0 0 1.8004 -1.7719 -0.8897 O 0 0 2.3405 -0.6307 -3.1825 O 0 0 -2.1393 2.0900 1.6502 O 0 0 0.9544 2.2081 3.3632 O 0 0 -3.2287 -3.3308 -0.9960 H 0 0 0.9136 -0.8393 3.2508 H 0 0 -1.5557 -6.3796 2.0140 H 0 0 -0.4773 -5.4764 3.0514 H 0 0 2.0821 2.3117 1.1355 H 0 0 -0.1599 3.4926 2.2361 H 0 0 -1.1336 0.4147 0.2347 H 0 0 -1.2087 1.0299 3.1267 H 0 0 0.5415 3.9897 -0.0827 H 0 0 -0.4340 2.5966 -0.6137 H 0 0 3.1681 2.5747 -3.5414 H 0 0 -0.0154 -0.4984 -4.9315 H 0 0 0.2835 -2.3252 -3.9952 H 0 0 2.9460 0.0452 -2.8103 H 0 0 -2.8358 1.4144 1.5833 H 0 0 1.3515 1.3247 3.2851 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 88 > 3.87776 > -11.48534 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6413 -2.2831 3.0054 N 0 0 -2.3041 -2.0887 1.7092 C 0 0 -1.7000 -2.0603 3.9672 C 0 0 -1.1251 -1.6880 1.1980 N 0 0 -0.4316 -1.6405 3.5370 C 0 0 -0.2275 -1.4786 2.1737 C 0 0 0.7119 -1.3393 4.2370 N 0 0 1.5920 -0.9971 3.3215 C 0 0 1.0702 -1.0597 2.0545 N 0 0 -1.9984 -2.2410 5.3048 N 0 0 0.7551 3.7609 -0.9405 P 0 0 -0.7714 3.2441 -0.9274 O 0 0 -2.0292 3.5275 -1.8974 P 0 0 -1.6842 2.7691 -3.2784 O 0 0 -1.2922 1.2498 -3.6531 P 0 0 1.2576 -0.6586 -1.4065 C 0 0 3 0 0 0 0.9007 -0.1500 -0.1093 O 0 0 1.7961 -2.0594 -1.1481 C 0 0 3 0 0 0 1.8060 -0.7163 0.8505 C 0 0 3 0 0 0 2.5031 -1.9068 0.1864 C 0 0 3 0 0 0 0.0483 -0.5802 -2.3239 C 0 0 -0.2979 0.7907 -2.4689 O 0 0 -2.6514 0.4163 -3.3874 O 0 0 -0.7343 1.0855 -5.0377 O 0 0 -3.2055 2.6425 -1.2298 O 0 0 -2.3699 4.9815 -2.0509 O 0 0 1.2677 3.4543 -2.4428 O 0 0 1.6244 3.1727 0.1328 O 0 0 0.6524 5.3726 -0.9038 O 0 0 3.8680 -1.5728 -0.0523 O 0 0 0.7457 -3.0109 -1.0272 O 0 0 -3.0903 -2.2811 0.9871 H 0 0 2.6129 -0.6952 3.5132 H 0 0 -2.9272 -2.5359 5.5731 H 0 0 -1.3015 -2.0678 6.0163 H 0 0 2.0562 -0.0046 -1.7806 H 0 0 2.4543 -2.3888 -1.9579 H 0 0 2.5165 0.0725 1.1266 H 0 0 2.4795 -2.8202 0.7903 H 0 0 -0.8173 -1.0929 -1.8934 H 0 0 0.2757 -1.0075 -3.3053 H 0 0 -3.0799 0.4526 -2.5075 H 0 0 -3.0186 1.7141 -0.9770 H 0 0 0.7598 3.8153 -3.2003 H 0 0 0.4917 5.8176 -0.0446 H 0 0 4.2917 -1.4478 0.8141 H 0 0 0.1383 -2.7085 -0.3317 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 89 > 3.88511 > -11.47799 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0506 3.6424 0.4292 N 0 0 2.4207 2.9443 1.4035 C 0 0 3.0509 3.1420 -0.8404 C 0 0 1.7606 1.7740 1.3085 N 0 0 2.3884 1.9222 -1.0468 C 0 0 1.7835 1.3192 0.0460 C 0 0 2.2092 1.1621 -2.1770 N 0 0 1.5114 0.1187 -1.7812 C 0 0 1.2248 0.1681 -0.4435 N 0 0 3.6802 3.8182 -1.8686 N 0 0 5.1173 -7.4162 -2.4942 P 0 0 3.8730 -6.4865 -2.9258 O 0 0 2.3064 -6.5699 -2.5464 P 0 0 1.6431 -5.3864 -3.4205 O 0 0 1.7323 -3.7788 -3.3153 P 0 0 -0.5092 -2.8643 -0.2190 C 0 0 3 0 0 0 -0.4880 -1.4505 -0.5080 O 0 0 0.3891 -3.0643 0.9972 C 0 0 3 0 0 0 0.4865 -0.8114 0.3339 C 0 0 3 0 0 0 1.3649 -1.9120 0.9054 C 0 0 3 0 0 0 -0.1371 -3.6283 -1.4896 C 0 0 1.2281 -3.4166 -1.8235 O 0 0 3.3216 -3.4858 -3.2479 O 0 0 1.0236 -3.0447 -4.4172 O 0 0 1.8071 -7.9061 -3.3073 O 0 0 1.9972 -6.5277 -1.0796 O 0 0 6.4118 -6.7024 -3.1456 O 0 0 4.9664 -8.8629 -2.8679 O 0 0 5.2985 -7.1623 -0.9091 O 0 0 1.8576 -1.5762 2.1913 O 0 0 1.0396 -4.3187 1.0076 O 0 0 2.4528 3.3886 2.3924 H 0 0 1.1903 -0.6918 -2.4200 H 0 0 4.1427 4.6970 -1.6796 H 0 0 3.6787 3.4453 -2.8083 H 0 0 -1.5425 -3.1245 0.0380 H 0 0 -0.2050 -2.9878 1.9166 H 0 0 -0.0563 -0.2681 1.1170 H 0 0 2.2208 -2.1608 0.2678 H 0 0 -0.2971 -4.7021 -1.3526 H 0 0 -0.7597 -3.2844 -2.3226 H 0 0 3.8554 -3.9276 -2.5537 H 0 0 2.0147 -8.7802 -2.9136 H 0 0 6.5878 -5.7597 -2.9403 H 0 0 5.4179 -6.2441 -0.5858 H 0 0 2.4062 -0.7792 2.0955 H 0 0 1.6554 -4.3221 1.7601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 90 > 3.88684 > -11.47626 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.9822 0.9243 2.3342 N 0 0 4.7141 1.3514 2.1300 C 0 0 6.3482 -0.2976 1.8494 C 0 0 3.7085 0.7265 1.4882 N 0 0 5.3688 -1.0336 1.1641 C 0 0 4.1100 -0.4681 1.0259 C 0 0 5.4068 -2.2739 0.5749 N 0 0 4.1957 -2.4627 0.0953 C 0 0 3.3747 -1.3931 0.3302 N 0 0 7.6302 -0.7795 2.0363 N 0 0 -2.4036 2.6577 0.7641 P 0 0 -1.9518 1.2248 1.3538 O 0 0 -1.2075 0.8304 2.7316 P 0 0 -0.9586 -0.7536 2.5768 O 0 0 -1.9695 -2.0114 2.5593 P 0 0 0.0386 -2.4882 0.2038 C 0 0 3 0 0 0 1.2185 -2.0588 0.9019 O 0 0 0.5379 -2.8068 -1.2003 C 0 0 3 0 0 0 1.9772 -1.2657 -0.0250 C 0 0 3 0 0 0 1.5829 -1.7245 -1.4367 C 0 0 3 0 0 0 -0.6172 -3.6368 0.9583 C 0 0 -0.9907 -3.2689 2.2852 O 0 0 -2.3558 -2.1865 4.1198 O 0 0 -3.1419 -1.8914 1.6307 O 0 0 0.2721 1.4556 2.5474 O 0 0 -1.9227 1.2511 3.9808 O 0 0 -1.0045 3.3932 0.4284 O 0 0 -3.3453 3.4361 1.6344 O 0 0 -2.9865 2.2858 -0.6973 O 0 0 0.9715 -0.6361 -2.1254 O 0 0 1.1560 -4.0869 -1.2526 O 0 0 4.4777 2.3277 2.5385 H 0 0 3.8685 -3.3501 -0.4274 H 0 0 7.8970 -1.6863 1.6776 H 0 0 8.3063 -0.2209 2.5391 H 0 0 -0.6373 -1.6260 0.1593 H 0 0 -0.2776 -2.7958 -1.9299 H 0 0 1.6916 -0.2182 0.1315 H 0 0 2.4246 -2.0703 -2.0447 H 0 0 -1.5072 -3.9939 0.4307 H 0 0 0.0755 -4.4770 1.0663 H 0 0 -3.0019 -1.5661 4.5194 H 0 0 0.9015 1.4129 3.2985 H 0 0 -0.4881 3.7863 1.1639 H 0 0 -3.4215 2.9879 -1.2264 H 0 0 1.6463 0.0566 -2.2291 H 0 0 1.8068 -4.1399 -0.5331 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 91 > 3.90786 > -11.45524 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3982 -3.6048 2.6173 N 0 0 -3.9008 -2.9235 1.5585 C 0 0 -3.7171 -3.5682 3.7992 C 0 0 -2.7823 -2.1775 1.4885 N 0 0 -2.5326 -2.8157 3.8317 C 0 0 -2.1439 -2.1660 2.6689 C 0 0 -1.6294 -2.5814 4.8408 N 0 0 -0.7103 -1.8073 4.3047 C 0 0 -0.9790 -1.5232 2.9918 N 0 0 -4.1849 -4.2484 4.9079 N 0 0 3.5990 0.5954 -3.3245 P 0 0 2.1382 1.2476 -3.5267 O 0 0 1.4835 2.0743 -4.7477 P 0 0 0.0329 2.5370 -4.2151 O 0 0 -0.5203 2.9528 -2.7576 P 0 0 -0.7011 0.2200 0.0594 C 0 0 3 0 0 0 -0.9915 0.2626 1.4652 O 0 0 0.6491 -0.4716 -0.0719 C 0 0 3 0 0 0 -0.1522 -0.6974 2.1322 C 0 0 3 0 0 0 0.5900 -1.4796 1.0557 C 0 0 3 0 0 0 -0.7280 1.6301 -0.5099 C 0 0 -0.4316 1.5889 -1.8956 O 0 0 0.6530 3.8805 -2.1420 O 0 0 -1.8768 3.5964 -2.7731 O 0 0 2.3308 3.4509 -4.7798 O 0 0 1.4548 1.3417 -6.0576 O 0 0 3.7759 -0.3749 -4.6059 O 0 0 3.8069 -0.0903 -2.0056 O 0 0 4.6419 1.7936 -3.6188 O 0 0 1.8946 -1.8369 1.4781 O 0 0 0.8138 -1.0950 -1.3322 O 0 0 -4.4825 -2.9883 0.6454 H 0 0 0.1636 -1.4255 4.8151 H 0 0 -5.0426 -4.7795 4.8436 H 0 0 -3.6779 -4.2204 5.7822 H 0 0 -1.4791 -0.3752 -0.4359 H 0 0 1.4825 0.2257 0.0743 H 0 0 0.5394 -0.1398 2.7756 H 0 0 0.0709 -2.3936 0.7447 H 0 0 -0.0003 2.2691 0.0027 H 0 0 -1.7161 2.0781 -0.3570 H 0 0 1.5549 3.5057 -2.0535 H 0 0 2.3900 3.9975 -3.9682 H 0 0 3.6764 0.0044 -5.5051 H 0 0 4.8223 2.4496 -2.9124 H 0 0 1.8012 -2.4135 2.2555 H 0 0 0.0777 -1.7163 -1.4640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 92 > 3.91312 > -11.44998 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2974 -1.3022 -3.0372 N 0 0 -1.3020 -1.0569 -2.1539 C 0 0 -3.5642 -0.9107 -2.7193 C 0 0 -1.3723 -0.4574 -0.9506 N 0 0 -3.7456 -0.2718 -1.4825 C 0 0 -2.6315 -0.0852 -0.6750 C 0 0 -4.8717 0.2332 -0.8794 N 0 0 -4.4542 0.7172 0.2698 C 0 0 -3.1027 0.5529 0.4404 N 0 0 -4.6151 -1.1388 -3.5879 N 0 0 3.7069 -2.1210 -1.7580 P 0 0 4.0127 -0.6128 -2.2427 O 0 0 3.3311 0.7870 -1.8171 P 0 0 3.6987 0.9518 -0.2556 O 0 0 3.3443 2.1044 0.8156 P 0 0 -0.1041 0.8006 2.1141 C 0 0 3 0 0 0 -1.0566 1.4313 1.2384 O 0 0 -0.7541 -0.5171 2.4955 C 0 0 3 0 0 0 -2.3747 0.9865 1.6207 C 0 0 3 0 0 0 -2.2033 -0.1085 2.6741 C 0 0 3 0 0 0 1.2313 0.6337 1.4060 C 0 0 1.7738 1.9260 1.1540 O 0 0 4.1060 1.6187 2.1576 O 0 0 3.7243 3.4894 0.3762 O 0 0 4.2596 1.8924 -2.5443 O 0 0 1.8694 0.8950 -2.1391 O 0 0 2.2583 -2.4467 -2.3963 O 0 0 3.7877 -2.3381 -0.2749 O 0 0 4.7096 -3.0441 -2.6246 O 0 0 -2.3905 0.4636 3.9677 O 0 0 -0.1795 -1.0788 3.6559 O 0 0 -0.3159 -1.3873 -2.4591 H 0 0 -5.0782 1.1929 1.0143 H 0 0 -4.4432 -1.6007 -4.4704 H 0 0 -5.5531 -0.8459 -3.3506 H 0 0 0.0284 1.4532 2.9870 H 0 0 -0.6692 -1.2378 1.6736 H 0 0 -2.9031 1.8610 2.0189 H 0 0 -2.8954 -0.9511 2.5814 H 0 0 1.1048 0.1288 0.4442 H 0 0 1.9227 0.0547 2.0246 H 0 0 3.9584 0.7105 2.4959 H 0 0 5.2270 1.8792 -2.3826 H 0 0 2.1310 -2.3380 -3.3627 H 0 0 5.6461 -3.1190 -2.3433 H 0 0 -3.3197 0.7442 4.0287 H 0 0 -0.7200 -1.8475 3.9057 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 93 > 3.93551 > -11.42759 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2100 -2.8763 4.2642 N 0 0 -2.1908 -2.4609 2.9763 C 0 0 -1.1025 -2.6723 5.0338 C 0 0 -1.1984 -1.8467 2.3052 N 0 0 -0.0069 -2.0400 4.4253 C 0 0 -0.1283 -1.6654 3.0944 C 0 0 1.2315 -1.6991 4.9133 N 0 0 1.8508 -1.1287 3.9028 C 0 0 1.0676 -1.0796 2.7779 N 0 0 -1.0749 -3.0754 6.3554 N 0 0 -0.1217 4.6855 -2.2594 P 0 0 -0.6344 4.2387 -3.7210 O 0 0 -1.8759 3.3341 -4.2118 P 0 0 -1.6924 1.9275 -3.4440 O 0 0 -0.5692 0.7778 -3.5935 P 0 0 0.4242 -0.1412 -0.5157 C 0 0 3 0 0 0 0.3633 0.1400 0.8901 O 0 0 1.0698 -1.5179 -0.6293 C 0 0 3 0 0 0 1.4880 -0.5002 1.5141 C 0 0 3 0 0 0 2.0578 -1.5195 0.5230 C 0 0 3 0 0 0 -0.9649 -0.0030 -1.1184 C 0 0 -0.9636 -0.3422 -2.4966 O 0 0 -0.9501 0.0676 -4.9961 O 0 0 0.8472 1.2709 -3.5248 O 0 0 -3.1574 3.9934 -3.4799 O 0 0 -2.0096 3.2140 -5.7021 O 0 0 1.2175 5.5367 -2.5708 O 0 0 0.0837 3.5644 -1.2827 O 0 0 -1.1674 5.8149 -1.7694 O 0 0 3.3178 -1.0519 0.0481 O 0 0 0.1200 -2.5606 -0.4489 O 0 0 -3.0969 -2.6486 2.4104 H 0 0 2.8579 -0.7346 3.9251 H 0 0 -1.8853 -3.5261 6.7576 H 0 0 -0.2532 -2.9231 6.9245 H 0 0 1.0973 0.6025 -0.9594 H 0 0 1.5392 -1.6592 -1.6079 H 0 0 2.2139 0.2874 1.7513 H 0 0 2.2089 -2.5139 0.9563 H 0 0 -1.3422 1.0162 -0.9784 H 0 0 -1.6812 -0.6548 -0.6064 H 0 0 -1.8603 -0.2762 -5.1193 H 0 0 -3.1617 4.0631 -2.5019 H 0 0 1.1622 6.2976 -3.1873 H 0 0 -2.0164 5.5359 -1.3659 H 0 0 3.9245 -1.0304 0.8080 H 0 0 -0.3294 -2.4203 0.4009 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 94 > 3.95267 > -11.41043 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6484 3.3518 -1.2249 N 0 0 1.6029 2.4955 -1.1477 C 0 0 3.8989 2.8862 -0.9399 C 0 0 1.6071 1.1910 -0.8152 N 0 0 4.0119 1.5339 -0.5807 C 0 0 2.8520 0.7735 -0.5395 C 0 0 5.1030 0.7692 -0.2444 N 0 0 4.6189 -0.4304 -0.0035 C 0 0 3.2590 -0.4785 -0.1628 N 0 0 4.9984 3.7213 -1.0066 N 0 0 -5.6762 1.6118 1.3178 P 0 0 -5.3769 0.2457 0.5161 O 0 0 -4.2932 -0.9398 0.6677 P 0 0 -2.8842 -0.1680 0.8055 O 0 0 -1.9002 0.1127 2.0533 P 0 0 0.1216 -1.7172 0.2982 C 0 0 3 0 0 0 1.3545 -1.3224 0.9236 O 0 0 0.5060 -2.7588 -0.7398 C 0 0 3 0 0 0 2.4386 -1.6582 0.0380 C 0 0 3 0 0 0 1.8254 -2.2135 -1.2421 C 0 0 3 0 0 0 -0.8486 -2.2471 1.3440 C 0 0 -1.1600 -1.2920 2.3519 O 0 0 -0.7442 1.0434 1.4105 O 0 0 -2.5662 0.7293 3.2495 O 0 0 -4.5746 -1.5248 2.1484 O 0 0 -4.3479 -1.9642 -0.4278 O 0 0 -4.2962 2.4450 1.1959 O 0 0 -6.8891 2.3600 0.8478 O 0 0 -5.7117 1.1648 2.8697 O 0 0 2.6200 -3.2498 -1.7925 O 0 0 -0.4625 -2.8354 -1.7680 O 0 0 0.6329 2.9183 -1.3856 H 0 0 5.2008 -1.2941 0.2885 H 0 0 5.9241 3.3735 -0.7960 H 0 0 4.8767 4.6894 -1.2708 H 0 0 -0.3048 -0.8350 -0.1909 H 0 0 0.6312 -3.7556 -0.2997 H 0 0 3.0572 -2.4078 0.5464 H 0 0 1.6688 -1.4562 -2.0189 H 0 0 -1.7772 -2.5950 0.8822 H 0 0 -0.4018 -3.1003 1.8658 H 0 0 -0.1063 1.4876 2.0085 H 0 0 -4.1071 -2.3394 2.4310 H 0 0 -4.2771 3.3757 1.5051 H 0 0 -6.5199 0.7339 3.2204 H 0 0 3.4848 -2.8658 -2.0171 H 0 0 -0.1120 -3.4296 -2.4533 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 95 > 3.99076 > -11.37234 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5042 2.0928 -2.8978 N 0 0 2.3309 1.4505 -3.1073 C 0 0 3.9966 2.1572 -1.6274 C 0 0 1.5376 0.8322 -2.2119 N 0 0 3.2416 1.5426 -0.6169 C 0 0 2.0611 0.9123 -0.9781 C 0 0 3.4509 1.4307 0.7336 N 0 0 2.4215 0.7453 1.1855 C 0 0 1.5554 0.3877 0.1881 N 0 0 5.1901 2.8013 -1.3611 N 0 0 5.6323 -1.6810 -0.4114 P 0 0 6.0915 -3.2276 -0.3228 O 0 0 5.1916 -4.5571 -0.1399 P 0 0 4.2520 -4.5346 -1.4525 O 0 0 2.7014 -4.9315 -1.6528 P 0 0 -0.0808 -2.6135 -0.0661 C 0 0 3 0 0 0 0.3005 -1.3773 -0.6914 O 0 0 0.3149 -2.4574 1.3966 C 0 0 3 0 0 0 0.2933 -0.3267 0.3022 C 0 0 3 0 0 0 -0.0308 -1.0019 1.6435 C 0 0 3 0 0 0 0.4986 -3.7915 -0.8383 C 0 0 1.9183 -3.7542 -0.8632 O 0 0 2.4338 -4.5860 -3.2099 O 0 0 2.3451 -6.3300 -1.2422 O 0 0 6.2268 -5.7591 -0.4452 O 0 0 4.4602 -4.6615 1.1656 O 0 0 5.0135 -1.3866 1.0514 O 0 0 4.7142 -1.3796 -1.5597 O 0 0 7.0126 -0.8434 -0.4169 O 0 0 -1.4347 -0.9017 1.8874 O 0 0 1.7078 -2.6541 1.5860 O 0 0 1.9859 1.4311 -4.1355 H 0 0 2.2748 0.4907 2.2249 H 0 0 5.5510 2.8493 -0.4179 H 0 0 5.7071 3.2284 -2.1173 H 0 0 -1.1751 -2.6711 -0.1380 H 0 0 -0.2332 -3.1594 2.0327 H 0 0 -0.4854 0.3928 0.0201 H 0 0 0.4768 -0.5781 2.5114 H 0 0 0.1762 -4.7340 -0.3838 H 0 0 0.1454 -3.7595 -1.8748 H 0 0 2.7618 -5.2066 -3.8949 H 0 0 6.8737 -6.0160 0.2456 H 0 0 5.5594 -1.5737 1.8444 H 0 0 6.9772 0.1246 -0.5713 H 0 0 -1.6418 0.0419 2.0002 H 0 0 1.9025 -2.4845 2.5233 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 96 > 3.99297 > -11.37013 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2039 -1.4263 3.9333 N 0 0 -2.1526 -1.4148 2.5809 C 0 0 -1.0477 -1.2434 4.6337 C 0 0 -1.0837 -1.2425 1.7808 N 0 0 0.1278 -1.0528 3.8902 C 0 0 0.0319 -1.0640 2.5053 C 0 0 1.4278 -0.8465 4.2839 N 0 0 2.1091 -0.7346 3.1646 C 0 0 1.3085 -0.8568 2.0572 N 0 0 -1.0486 -1.2484 6.0161 N 0 0 -2.0279 3.4847 -0.8347 P 0 0 -1.2610 4.2111 -2.0518 O 0 0 -0.1621 3.7161 -3.1222 P 0 0 -0.8766 2.5337 -3.9576 O 0 0 -0.6097 0.9405 -3.9601 P 0 0 0.7671 -0.9647 -1.3885 C 0 0 3 0 0 0 0.7651 -0.2295 -0.1514 O 0 0 1.1979 -2.3752 -1.0079 C 0 0 3 0 0 0 1.7932 -0.7775 0.6895 C 0 0 3 0 0 0 2.2037 -2.1303 0.1013 C 0 0 3 0 0 0 -0.6030 -0.8573 -2.0397 C 0 0 -0.8232 0.4951 -2.4234 O 0 0 -1.9089 0.3486 -4.7193 O 0 0 0.7033 0.5371 -4.5665 O 0 0 -0.1118 4.9373 -4.1814 O 0 0 1.1716 3.3557 -2.5348 O 0 0 -2.9421 2.3665 -1.5606 O 0 0 -2.7858 4.3990 0.0825 O 0 0 -0.8787 2.6103 -0.1084 O 0 0 3.5028 -2.0130 -0.4733 O 0 0 0.1076 -3.1394 -0.5074 O 0 0 -3.1005 -1.5650 2.0755 H 0 0 3.1754 -0.5673 3.0923 H 0 0 -1.9162 -1.3906 6.5152 H 0 0 -0.1902 -1.1149 6.5334 H 0 0 1.5282 -0.4924 -2.0223 H 0 0 1.6151 -2.9095 -1.8669 H 0 0 2.6241 -0.0613 0.6896 H 0 0 2.2325 -2.9387 0.8397 H 0 0 -1.4001 -1.1160 -1.3361 H 0 0 -0.6804 -1.5121 -2.9137 H 0 0 -2.8001 0.5877 -4.3868 H 0 0 -0.9465 5.2301 -4.6051 H 0 0 -3.7881 2.6415 -1.9737 H 0 0 -0.2567 3.0585 0.5032 H 0 0 4.1239 -1.8217 0.2502 H 0 0 -0.2972 -2.6494 0.2276 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 97 > 4.03545 > -11.32765 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3038 -3.2566 6.0039 N 0 0 -0.8053 -2.7996 5.3755 C 0 0 1.4851 -3.2693 5.3212 C 0 0 -0.9291 -2.3321 4.1181 N 0 0 1.4641 -2.8024 3.9979 C 0 0 0.2531 -2.3639 3.4834 C 0 0 2.4578 -2.6864 3.0566 N 0 0 1.8649 -2.1901 1.9913 C 0 0 0.5293 -1.9733 2.1987 N 0 0 2.6446 -3.7256 5.9192 N 0 0 -2.5918 4.8916 -2.4167 P 0 0 -1.7160 3.7940 -3.2090 O 0 0 -0.1743 3.8081 -3.6839 P 0 0 0.0158 2.4335 -4.5073 O 0 0 -0.1040 0.8881 -4.0544 P 0 0 -0.1611 -0.4686 -0.8413 C 0 0 3 0 0 0 0.0274 -1.6732 -0.0848 O 0 0 -0.0676 0.6717 0.1667 C 0 0 3 0 0 0 -0.4409 -1.4420 1.2553 C 0 0 3 0 0 0 -0.6871 0.0620 1.4099 C 0 0 3 0 0 0 0.8377 -0.4317 -1.9876 C 0 0 0.7511 0.7996 -2.6862 O 0 0 -1.6417 0.7580 -3.5707 O 0 0 0.2945 -0.0934 -5.1187 O 0 0 -0.1411 4.9426 -4.8352 O 0 0 0.8186 4.0164 -2.5775 O 0 0 -3.9935 4.1328 -2.1456 O 0 0 -2.7327 6.2138 -3.1128 O 0 0 -1.9251 4.9738 -0.9475 O 0 0 -2.0913 0.3070 1.3894 O 0 0 1.2819 1.0356 0.4276 O 0 0 -1.7153 -2.8121 5.9657 H 0 0 2.3567 -1.9727 1.0530 H 0 0 2.6183 -4.0540 6.8748 H 0 0 3.5188 -3.7334 5.4113 H 0 0 -1.1815 -0.5010 -1.2430 H 0 0 -0.5924 1.5637 -0.1902 H 0 0 -1.3592 -2.0280 1.3811 H 0 0 -0.2846 0.4796 2.3388 H 0 0 0.6675 -1.2747 -2.6672 H 0 0 1.8628 -0.5470 -1.6189 H 0 0 -1.9779 1.3796 -2.8904 H 0 0 -0.7636 4.8701 -5.5897 H 0 0 -3.9817 3.2678 -1.6833 H 0 0 -1.1023 5.4945 -0.8292 H 0 0 -2.4714 -0.1191 2.1768 H 0 0 1.7678 0.2412 0.7020 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 98 > 4.11749 > -11.24561 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8509 -3.4218 2.9942 N 0 0 0.7001 -2.9423 2.4657 C 0 0 3.0059 -2.7243 2.7911 C 0 0 0.5096 -1.8279 1.7333 N 0 0 2.9158 -1.5441 2.0373 C 0 0 1.6687 -1.1750 1.5557 C 0 0 3.8677 -0.6279 1.6621 N 0 0 3.2142 0.2810 0.9699 C 0 0 1.8798 -0.0062 0.8719 N 0 0 4.2055 -3.1710 3.3121 N 0 0 6.8385 7.5585 0.9907 P 0 0 5.4322 6.8405 1.3195 O 0 0 4.0178 6.8353 0.5430 P 0 0 4.2800 5.9740 -0.7960 O 0 0 4.7503 4.4454 -1.0153 P 0 0 1.1284 2.8929 -0.7432 C 0 0 3 0 0 0 1.4408 1.4961 -0.8997 O 0 0 0.9227 3.0778 0.7510 C 0 0 3 0 0 0 0.8506 0.7733 0.2035 C 0 0 3 0 0 0 0.1875 1.8032 1.1173 C 0 0 3 0 0 0 2.2264 3.7507 -1.3593 C 0 0 3.4560 3.5384 -0.6776 O 0 0 4.9265 4.3311 -2.6190 O 0 0 5.9809 4.0656 -0.2426 O 0 0 3.0965 5.8682 1.4534 O 0 0 3.4330 8.1966 0.3025 O 0 0 7.1742 7.1002 -0.5230 O 0 0 7.9358 7.2707 1.9737 O 0 0 6.4819 9.1264 0.8336 O 0 0 -1.1902 1.9153 0.7643 O 0 0 0.1963 4.2515 1.0450 O 0 0 -0.1864 -3.5367 2.6591 H 0 0 3.6605 1.1585 0.5250 H 0 0 4.2293 -4.0265 3.8499 H 0 0 5.0595 -2.6517 3.1600 H 0 0 0.1973 3.0898 -1.2904 H 0 0 1.8814 3.1109 1.2807 H 0 0 0.1315 0.0651 -0.2239 H 0 0 0.2386 1.5753 2.1865 H 0 0 1.9576 4.8099 -1.3030 H 0 0 2.3668 3.4704 -2.4078 H 0 0 4.1900 4.6076 -3.2044 H 0 0 3.4210 4.9672 1.6648 H 0 0 6.5129 7.2691 -1.2274 H 0 0 6.3703 9.6703 1.6421 H 0 0 -1.6127 1.0644 0.9725 H 0 0 -0.0034 4.2404 1.9965 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 99 > 4.13646 > -11.22664 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6575 -4.0370 -0.8664 N 0 0 -1.7348 -3.3700 -0.1351 C 0 0 -3.6210 -3.3206 -1.5132 C 0 0 -1.6164 -2.0437 0.0618 N 0 0 -3.5855 -1.9245 -1.3719 C 0 0 -2.5794 -1.3741 -0.5895 C 0 0 -4.3963 -0.9401 -1.8825 N 0 0 -3.8956 0.1856 -1.4224 C 0 0 -2.7910 -0.0225 -0.6354 N 0 0 -4.5861 -3.9558 -2.2717 N 0 0 2.4279 2.1270 -2.0916 P 0 0 3.5021 2.3463 -0.9071 O 0 0 4.8474 1.5481 -0.5096 P 0 0 4.3612 0.0323 -0.2400 O 0 0 3.4399 -0.5773 0.9387 P 0 0 -0.1686 0.8761 1.3927 C 0 0 3 0 0 0 -0.6435 0.6928 0.0458 O 0 0 -1.3897 0.6471 2.2642 C 0 0 3 0 0 0 -2.0424 1.0413 0.0124 C 0 0 3 0 0 0 -2.4819 1.3145 1.4510 C 0 0 3 0 0 0 0.9713 -0.0892 1.6769 C 0 0 2.0665 0.2660 0.8432 O 0 0 3.0438 -2.0405 0.3754 O 0 0 4.0881 -0.5824 2.2927 O 0 0 5.6622 1.4425 -1.9018 O 0 0 5.6247 2.1620 0.6183 O 0 0 1.2997 3.2436 -1.7881 O 0 0 1.9050 0.7254 -2.2138 O 0 0 3.1633 2.6836 -3.4178 O 0 0 -2.4638 2.7232 1.6780 O 0 0 -1.2329 1.1960 3.5551 O 0 0 -0.9920 -3.9880 0.3576 H 0 0 -4.2868 1.1743 -1.6214 H 0 0 -4.5794 -4.9639 -2.3469 H 0 0 -5.3007 -3.4229 -2.7487 H 0 0 0.2003 1.9069 1.4758 H 0 0 -1.5979 -0.4251 2.3589 H 0 0 -2.1347 1.9305 -0.6227 H 0 0 -3.4823 0.9511 1.7054 H 0 0 0.6843 -1.1195 1.4467 H 0 0 1.2864 -0.0258 2.7231 H 0 0 2.6279 -2.1085 -0.5104 H 0 0 5.2182 1.0466 -2.6816 H 0 0 1.5739 4.1809 -1.6969 H 0 0 2.7306 2.5581 -4.2890 H 0 0 -3.1518 3.1165 1.1142 H 0 0 -2.0875 1.1153 4.0117 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 100 > 4.14378 > -11.21932 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4958 4.9527 1.6511 N 0 0 0.7637 4.4567 1.6816 C 0 0 -1.3746 4.4521 0.7353 C 0 0 1.3100 3.4977 0.9098 N 0 0 -0.9019 3.4461 -0.1210 C 0 0 0.4138 3.0343 0.0243 C 0 0 -1.5159 2.7441 -1.1277 N 0 0 -0.5972 1.9157 -1.5785 C 0 0 0.5910 2.0475 -0.9138 N 0 0 -2.6722 4.9232 0.6670 N 0 0 -1.6448 -0.0503 2.1451 P 0 0 -1.3467 -1.5224 2.7308 O 0 0 -2.1015 -2.9290 2.4909 P 0 0 -1.5495 -3.4305 1.0597 O 0 0 -0.0702 -3.6396 0.4491 P 0 0 2.3765 -0.9036 -0.6081 C 0 0 3 0 0 0 1.9040 0.3300 -0.0432 O 0 0 1.8223 -0.9162 -2.0274 C 0 0 3 0 0 0 1.8201 1.3017 -1.1077 C 0 0 3 0 0 0 1.9849 0.5386 -2.4309 C 0 0 3 0 0 0 2.0269 -2.0771 0.2974 C 0 0 0.6274 -2.1820 0.5201 O 0 0 0.6970 -4.4993 1.5848 O 0 0 -0.0553 -4.2720 -0.9131 O 0 0 -1.3840 -3.9155 3.5518 O 0 0 -3.5956 -2.8649 2.6120 O 0 0 -0.2815 0.7759 2.4018 O 0 0 -2.8716 0.6029 2.7136 O 0 0 -1.6889 -0.2385 0.5423 O 0 0 3.3144 0.7288 -2.9158 O 0 0 0.4469 -1.2654 -2.0417 O 0 0 1.4190 4.8909 2.4290 H 0 0 -0.7562 1.2021 -2.3742 H 0 0 -3.3218 4.5492 -0.0115 H 0 0 -2.9752 5.6477 1.3034 H 0 0 3.4715 -0.8281 -0.6515 H 0 0 2.3721 -1.6181 -2.6623 H 0 0 2.6430 2.0141 -0.9703 H 0 0 1.3025 0.8538 -3.2244 H 0 0 2.4142 -3.0069 -0.1332 H 0 0 2.4897 -1.9355 1.2795 H 0 0 0.7234 -4.1546 2.5026 H 0 0 -1.7499 -4.8160 3.6833 H 0 0 0.5609 0.4247 2.0421 H 0 0 -0.9193 -0.6456 0.0905 H 0 0 3.4107 1.6713 -3.1356 H 0 0 0.1416 -1.2116 -2.9634 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 101 > 4.15303 > -11.21007 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0698 -3.9812 1.9509 N 0 0 -2.8177 -3.2374 0.8478 C 0 0 -2.4282 -3.6677 3.1136 C 0 0 -1.9897 -2.1835 0.7139 N 0 0 -1.5399 -2.5818 3.0808 C 0 0 -1.3786 -1.9114 1.8775 C 0 0 -0.7562 -2.0157 4.0566 N 0 0 -0.1336 -1.0204 3.4615 C 0 0 -0.4710 -0.9184 2.1391 N 0 0 -2.6539 -4.3959 4.2664 N 0 0 2.5736 5.0511 8.4284 P 0 0 1.6536 4.7410 7.1399 O 0 0 1.9177 4.9900 5.5673 P 0 0 3.0477 3.9124 5.1608 O 0 0 3.0499 2.2981 5.1829 P 0 0 1.3984 1.8845 1.6183 C 0 0 3 0 0 0 1.3530 0.4491 1.5187 O 0 0 -0.0194 2.2887 1.9897 C 0 0 3 0 0 0 0.0037 0.0617 1.1765 C 0 0 3 0 0 0 -0.8417 1.3347 1.1445 C 0 0 3 0 0 0 2.4764 2.3109 2.6064 C 0 0 2.1606 1.8436 3.9118 O 0 0 4.5690 1.9172 4.7790 O 0 0 2.6021 1.7017 6.4866 O 0 0 0.5733 4.4282 4.8674 O 0 0 2.2540 6.4086 5.2107 O 0 0 1.7687 4.3549 9.6456 O 0 0 2.8840 6.5030 8.6489 O 0 0 3.8737 4.1081 8.2556 O 0 0 -0.9103 1.8098 -0.1991 O 0 0 -0.2895 3.6491 1.7271 O 0 0 -3.3556 -3.5315 -0.0470 H 0 0 0.5642 -0.3502 3.9426 H 0 0 -3.3016 -5.1718 4.2486 H 0 0 -2.1772 -4.1616 5.1265 H 0 0 1.6700 2.2781 0.6302 H 0 0 -0.2206 2.0935 3.0488 H 0 0 0.0505 -0.4352 0.2008 H 0 0 -1.8672 1.2199 1.5086 H 0 0 2.5647 3.4014 2.6227 H 0 0 3.4371 1.8765 2.3132 H 0 0 4.9619 2.3032 3.9678 H 0 0 0.2840 3.5118 5.0633 H 0 0 1.5377 3.4041 9.5770 H 0 0 4.5882 4.3930 7.6471 H 0 0 -1.4078 1.1516 -0.7141 H 0 0 -0.1675 3.7998 0.7743 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 102 > 4.16133 > -11.20177 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4180 -4.0613 0.8388 N 0 0 1.1606 -2.9311 0.8931 C 0 0 -0.9248 -3.9739 1.0640 C 0 0 0.7573 -1.6712 1.1434 N 0 0 -1.4456 -2.7016 1.3466 C 0 0 -0.5650 -1.6295 1.3704 C 0 0 -2.7249 -2.2824 1.6216 N 0 0 -2.6249 -0.9853 1.8176 C 0 0 -1.3356 -0.5411 1.6826 N 0 0 -1.7248 -5.1001 1.0174 N 0 0 -2.0292 0.0867 -3.2025 P 0 0 -0.5979 -0.3392 -3.8133 O 0 0 0.7836 -0.7821 -3.1054 P 0 0 1.1445 0.4284 -2.0977 O 0 0 1.6893 1.9157 -2.4256 P 0 0 0.8768 1.8558 0.7388 C 0 0 3 0 0 0 -0.4421 1.3132 0.5700 O 0 0 1.0129 2.1580 2.2246 C 0 0 3 0 0 0 -0.9084 0.8360 1.8439 C 0 0 3 0 0 0 0.2133 1.0407 2.8581 C 0 0 3 0 0 0 1.0456 3.1054 -0.1155 C 0 0 0.7914 2.8819 -1.4946 O 0 0 3.1647 1.9417 -1.7652 O 0 0 1.6526 2.2804 -3.8820 O 0 0 0.3317 -1.9832 -2.1249 O 0 0 1.8822 -1.1475 -4.0608 O 0 0 -1.7664 1.5472 -2.5631 O 0 0 -2.6322 -0.9012 -2.2463 O 0 0 -2.9462 0.4100 -4.4926 O 0 0 -0.2997 1.4462 4.1173 O 0 0 2.3647 2.1541 2.6450 O 0 0 2.2212 -3.0585 0.7046 H 0 0 -3.4457 -0.3236 2.0587 H 0 0 -1.3105 -5.9992 0.8132 H 0 0 -2.7192 -5.0340 1.1867 H 0 0 1.5926 1.0889 0.4231 H 0 0 0.5824 3.1319 2.4863 H 0 0 -1.7941 1.4258 2.1102 H 0 0 0.8343 0.1554 3.0264 H 0 0 2.0476 3.5307 0.0006 H 0 0 0.3268 3.8699 0.1994 H 0 0 3.9086 1.5271 -2.2517 H 0 0 -0.4034 -1.8273 -1.4952 H 0 0 -1.3898 2.2525 -3.1312 H 0 0 -3.3541 -0.3346 -4.9837 H 0 0 -0.8724 0.7303 4.4415 H 0 0 2.7520 1.2918 2.4174 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 103 > 4.1653 > -11.1978 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5658 2.8228 -1.5620 N 0 0 -0.9889 1.6286 -1.8291 C 0 0 -1.0926 3.5578 -0.5152 C 0 0 0.0293 1.0249 -1.1885 N 0 0 -0.0283 3.0135 0.2206 C 0 0 0.4663 1.7757 -0.1669 C 0 0 0.6579 3.4898 1.3107 N 0 0 1.5516 2.5641 1.5815 C 0 0 1.4783 1.5032 0.7141 N 0 0 -1.6501 4.7831 -0.2011 N 0 0 -2.8481 0.4231 1.7735 P 0 0 -2.8226 -0.3125 0.3377 O 0 0 -2.5015 -1.8360 -0.0852 P 0 0 -1.1297 -2.1925 0.6831 O 0 0 -0.2393 -3.5372 0.7354 P 0 0 2.1656 -1.6403 -0.4617 C 0 0 3 0 0 0 1.5468 -0.8410 0.5628 O 0 0 2.9691 -0.6545 -1.2946 C 0 0 3 0 0 0 2.3429 0.3394 0.7747 C 0 0 3 0 0 0 3.4896 0.2903 -0.2340 C 0 0 3 0 0 0 1.0991 -2.3678 -1.2707 C 0 0 0.6270 -3.5476 -0.6279 O 0 0 0.8452 -3.2224 1.8938 O 0 0 -1.0290 -4.7905 0.9819 O 0 0 -3.6146 -2.6979 0.7102 O 0 0 -2.4786 -2.0768 -1.5664 O 0 0 -4.0812 -0.2581 2.5640 O 0 0 -1.5415 0.3925 2.5115 O 0 0 -3.3948 1.9040 1.4290 O 0 0 3.8367 1.5457 -0.7833 O 0 0 4.0222 -1.3094 -1.9778 O 0 0 -1.4050 1.0852 -2.6705 H 0 0 2.2746 2.6065 2.3848 H 0 0 -1.2988 5.3254 0.5765 H 0 0 -2.4180 5.1394 -0.7534 H 0 0 2.8204 -2.3703 0.0309 H 0 0 2.3531 -0.1288 -2.0324 H 0 0 2.7373 0.2855 1.7962 H 0 0 4.3892 -0.1323 0.2312 H 0 0 1.5169 -2.6950 -2.2282 H 0 0 0.2457 -1.7202 -1.4861 H 0 0 1.3901 -3.9591 2.2435 H 0 0 -3.6899 -2.5916 1.6825 H 0 0 -4.2244 -0.0294 3.5068 H 0 0 -4.2406 1.9955 0.9411 H 0 0 4.1327 2.1131 -0.0512 H 0 0 4.5682 -0.6226 -2.3973 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 104 > 4.20078 > -11.16232 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1662 -4.8350 1.3915 N 0 0 -2.4756 -4.2859 0.3645 C 0 0 -3.1809 -4.1857 2.5915 C 0 0 -1.7641 -3.1425 0.3434 N 0 0 -2.4665 -2.9803 2.6753 C 0 0 -1.8014 -2.5382 1.5417 C 0 0 -2.2876 -2.0971 3.7106 N 0 0 -1.5346 -1.1362 3.2171 C 0 0 -1.1953 -1.3621 1.9112 N 0 0 -3.8745 -4.7046 3.6687 N 0 0 -0.6391 3.8656 -2.4417 P 0 0 0.4589 2.8250 -2.9985 O 0 0 0.3152 1.5224 -3.9392 P 0 0 1.7967 0.8817 -3.9821 O 0 0 2.8713 0.6158 -2.8063 P 0 0 1.8958 -0.5351 0.6057 C 0 0 3 0 0 0 0.6877 -1.3113 0.5226 O 0 0 1.4419 0.9089 0.7513 C 0 0 3 0 0 0 -0.4076 -0.5200 1.0299 C 0 0 3 0 0 0 0.2177 0.7394 1.6267 C 0 0 3 0 0 0 2.7771 -0.8121 -0.6047 C 0 0 2.1177 -0.3898 -1.7915 O 0 0 3.9814 -0.3177 -3.5208 O 0 0 3.4199 1.8649 -2.1784 O 0 0 -0.5237 0.4825 -3.0281 O 0 0 -0.2856 1.7871 -5.2888 O 0 0 -1.5347 2.9821 -1.4262 O 0 0 -1.4305 4.5776 -3.4999 O 0 0 0.1852 4.8429 -1.4544 O 0 0 -0.6406 1.8591 1.5103 O 0 0 2.4303 1.7195 1.3579 O 0 0 -2.4997 -4.8437 -0.5652 H 0 0 -1.2183 -0.2638 3.7707 H 0 0 -4.3768 -5.5761 3.5671 H 0 0 -3.8843 -4.2244 4.5582 H 0 0 2.4336 -0.8653 1.5033 H 0 0 1.1659 1.3694 -0.2038 H 0 0 -1.0627 -0.2667 0.1860 H 0 0 0.5157 0.6330 2.6757 H 0 0 2.9600 -1.8866 -0.7037 H 0 0 3.7422 -0.3043 -0.5013 H 0 0 3.6896 -1.1420 -3.9649 H 0 0 -0.1861 0.2557 -2.1355 H 0 0 -1.0889 2.5019 -0.6965 H 0 0 0.7134 5.5727 -1.8427 H 0 0 -1.4466 1.6643 2.0180 H 0 0 2.6677 1.3230 2.2133 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 105 > 4.23159 > -11.13151 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7426 1.1154 -3.3332 N 0 0 -1.6680 1.2275 -2.5181 C 0 0 -3.9170 0.6619 -2.8083 C 0 0 -1.5744 0.9464 -1.2048 N 0 0 -3.9250 0.3397 -1.4420 C 0 0 -2.7470 0.5052 -0.7260 C 0 0 -4.9244 -0.1347 -0.6277 N 0 0 -4.3682 -0.2566 0.5578 C 0 0 -3.0496 0.1216 0.5526 N 0 0 -5.0430 0.5304 -3.5998 N 0 0 2.6352 -1.8198 -2.0294 P 0 0 3.8434 -0.7794 -1.7828 O 0 0 4.2793 0.0750 -0.4852 P 0 0 2.9407 0.8413 -0.0205 O 0 0 2.2017 2.1580 -0.5879 P 0 0 -0.1012 1.0409 2.1203 C 0 0 3 0 0 0 -1.4692 1.3417 1.7976 O 0 0 0.1562 -0.3127 1.4812 C 0 0 3 0 0 0 -2.1859 0.0915 1.7159 C 0 0 3 0 0 0 -1.1459 -1.0322 1.7710 C 0 0 3 0 0 0 0.8167 2.1677 1.6630 C 0 0 0.8200 2.2652 0.2442 O 0 0 3.1053 3.3772 -0.0280 O 0 0 2.0210 2.1713 -2.0786 O 0 0 4.4811 -1.0491 0.6596 O 0 0 5.4708 0.9642 -0.6920 O 0 0 1.3210 -0.8839 -2.1199 O 0 0 2.5317 -2.9253 -1.0193 O 0 0 2.8324 -2.3243 -3.5514 O 0 0 -1.3931 -2.0745 0.8466 O 0 0 1.2638 -0.9571 2.0809 O 0 0 -0.7616 1.5930 -2.9881 H 0 0 -4.8664 -0.6112 1.4500 H 0 0 -4.9953 0.7724 -4.5801 H 0 0 -5.9128 0.1951 -3.2085 H 0 0 -0.0291 0.9706 3.2140 H 0 0 0.3324 -0.2492 0.4035 H 0 0 -2.8334 0.0392 2.5996 H 0 0 -1.1262 -1.4755 2.7742 H 0 0 1.8313 2.0026 2.0394 H 0 0 0.4587 3.1270 2.0495 H 0 0 3.2943 3.4344 0.9325 H 0 0 3.7430 -1.6649 0.8546 H 0 0 1.3075 -0.1473 -2.7675 H 0 0 3.4982 -3.0201 -3.7375 H 0 0 -0.6446 -2.6932 0.8940 H 0 0 1.3224 -1.8505 1.7018 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 106 > 4.2606 > -11.1025 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0133 2.8597 -2.9261 N 0 0 2.0190 3.0753 -2.0327 C 0 0 3.4810 1.5886 -3.0914 C 0 0 1.3879 2.1849 -1.2434 N 0 0 2.8880 0.5827 -2.3128 C 0 0 1.8755 0.9497 -1.4388 C 0 0 3.1239 -0.7680 -2.2364 N 0 0 2.2758 -1.2131 -1.3338 C 0 0 1.4946 -0.2131 -0.8202 N 0 0 4.4964 1.3185 -3.9896 N 0 0 5.7586 -2.8923 0.5315 P 0 0 4.5357 -3.9399 0.6074 O 0 0 3.9172 -4.7605 1.8517 P 0 0 2.6536 -5.5431 1.2247 O 0 0 1.2499 -5.9979 1.8828 P 0 0 -0.0247 -2.3763 1.2272 C 0 0 3 0 0 0 -0.2143 -1.5877 0.0383 O 0 0 1.1625 -1.7636 1.9569 C 0 0 3 0 0 0 0.4690 -0.3280 0.2041 C 0 0 3 0 0 0 0.9779 -0.2963 1.6425 C 0 0 3 0 0 0 0.1706 -3.8363 0.8444 C 0 0 0.4071 -4.6209 2.0043 O 0 0 0.5218 -6.8037 0.6841 O 0 0 1.3870 -6.7721 3.1611 O 0 0 4.9979 -5.9347 2.1083 O 0 0 3.6086 -3.9278 3.0614 O 0 0 5.2104 -1.5575 1.2582 O 0 0 7.0508 -3.4092 1.0956 O 0 0 5.8472 -2.4696 -1.0250 O 0 0 2.1682 0.4480 1.8048 O 0 0 1.1065 -1.9913 3.3522 O 0 0 1.6875 4.1041 -1.9419 H 0 0 2.1954 -2.2429 -1.0173 H 0 0 4.8421 0.3760 -4.1090 H 0 0 4.8977 2.0714 -4.5319 H 0 0 -0.9280 -2.2890 1.8450 H 0 0 2.1254 -2.1238 1.5796 H 0 0 -0.2580 0.4719 0.0255 H 0 0 0.2156 0.1386 2.3013 H 0 0 0.9980 -3.9382 0.1348 H 0 0 -0.7246 -4.2151 0.3391 H 0 0 -0.3097 -7.2871 0.8758 H 0 0 5.2513 -6.5174 1.3611 H 0 0 4.3816 -1.1455 0.9337 H 0 0 5.0505 -2.1060 -1.4661 H 0 0 2.4686 0.3217 2.7210 H 0 0 1.1484 -2.9528 3.4921 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 107 > 4.27667 > -11.08643 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6254 3.0373 2.9745 N 0 0 0.4428 2.2267 3.1599 C 0 0 -0.9837 3.3661 1.7002 C 0 0 1.2416 1.6614 2.2347 N 0 0 -0.2085 2.8318 0.6596 C 0 0 0.8518 2.0040 0.9966 C 0 0 -0.2958 2.9703 -0.7030 N 0 0 0.6868 2.2394 -1.1857 C 0 0 1.3932 1.6023 -0.2004 N 0 0 -2.0680 4.1885 1.4587 N 0 0 -4.2745 0.4428 1.0648 P 0 0 -3.4120 -0.9120 0.8954 O 0 0 -1.8229 -1.1627 1.0273 P 0 0 -1.6064 -2.6989 0.5853 O 0 0 -0.4100 -3.7422 0.8809 P 0 0 2.7243 -1.6352 -0.1954 C 0 0 3 0 0 0 2.3228 -0.4336 0.4939 O 0 0 3.4601 -1.1655 -1.4421 C 0 0 3 0 0 0 2.5298 0.7107 -0.3585 C 0 0 3 0 0 0 2.7782 0.1498 -1.7553 C 0 0 3 0 0 0 1.4824 -2.4896 -0.4404 C 0 0 0.9549 -2.8794 0.8239 O 0 0 -0.5771 -4.0482 2.4612 O 0 0 -0.4272 -4.9707 0.0177 O 0 0 -1.2170 -0.3309 -0.2168 O 0 0 -1.2458 -0.8032 2.3651 O 0 0 -3.8540 1.3303 -0.2195 O 0 0 -4.1326 1.1422 2.3843 O 0 0 -5.7804 -0.0232 0.7060 O 0 0 3.6413 0.9806 -2.5124 O 0 0 3.4113 -2.0766 -2.5216 O 0 0 0.6848 2.0011 4.1929 H 0 0 0.9152 2.1371 -2.2373 H 0 0 -2.6037 4.5503 2.2358 H 0 0 -2.3331 4.4286 0.5131 H 0 0 3.4037 -2.1800 0.4702 H 0 0 4.5178 -0.9910 -1.2095 H 0 0 3.4029 1.2625 0.0121 H 0 0 1.8600 -0.0182 -2.3294 H 0 0 0.7147 -1.9320 -0.9835 H 0 0 1.7337 -3.3958 -0.9997 H 0 0 -0.5846 -3.2950 3.0895 H 0 0 -1.5589 -0.5085 -1.1186 H 0 0 -2.9977 1.8085 -0.2046 H 0 0 -6.3009 -0.5036 1.3843 H 0 0 3.2179 1.8513 -2.5957 H 0 0 2.4980 -2.1175 -2.8513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 108 > 4.28386 > -11.07924 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0002 0.3164 4.5425 N 0 0 -1.5878 1.1640 3.5707 C 0 0 -1.5807 -0.9814 4.5015 C 0 0 -0.7843 0.9125 2.5198 N 0 0 -0.7402 -1.3482 3.4385 C 0 0 -0.3928 -0.3713 2.5174 C 0 0 -0.1623 -2.5491 3.1069 N 0 0 0.5200 -2.3093 2.0071 C 0 0 0.4257 -1.0013 1.6155 N 0 0 -1.9745 -1.8847 5.4712 N 0 0 -0.1159 3.7573 -0.3827 P 0 0 -1.1414 2.5256 -0.5587 O 0 0 -1.8963 1.9496 -1.8634 P 0 0 -0.7104 1.5713 -2.8882 O 0 0 -0.6119 0.5300 -4.1167 P 0 0 1.1429 -0.7945 -1.8153 C 0 0 3 0 0 0 0.2462 -0.7479 -0.6939 O 0 0 2.4206 -1.3950 -1.2424 C 0 0 3 0 0 0 1.0320 -0.3860 0.4532 C 0 0 3 0 0 0 2.4847 -0.7789 0.1475 C 0 0 3 0 0 0 0.4981 -1.5710 -2.9552 C 0 0 -0.6853 -0.9316 -3.4303 O 0 0 -2.0477 0.6720 -4.8477 O 0 0 0.5627 0.7493 -5.0263 O 0 0 -2.4584 0.5193 -1.3623 O 0 0 -2.9447 2.8605 -2.4327 O 0 0 0.2310 3.7412 1.1963 O 0 0 -0.6197 5.0781 -0.8865 O 0 0 1.2580 3.2556 -1.0692 O 0 0 3.2824 0.4018 0.0905 O 0 0 2.3263 -2.8102 -1.1361 O 0 0 -1.9541 2.1818 3.6510 H 0 0 1.0975 -3.0448 1.4658 H 0 0 -2.5799 -1.5815 6.2219 H 0 0 -1.6620 -2.8457 5.4371 H 0 0 1.3314 0.2428 -2.1148 H 0 0 3.2893 -1.1610 -1.8651 H 0 0 0.9483 0.6999 0.5766 H 0 0 2.9331 -1.4454 0.8906 H 0 0 0.1884 -2.5663 -2.6218 H 0 0 1.1933 -1.6915 -3.7920 H 0 0 -2.8644 0.5452 -4.3195 H 0 0 -1.8315 -0.1254 -0.9705 H 0 0 0.5685 2.9134 1.5999 H 0 0 1.3370 3.2831 -2.0466 H 0 0 3.2729 0.8014 0.9772 H 0 0 1.4869 -3.0271 -0.6974 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 109 > 4.30137 > -11.06173 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3933 -1.1549 -0.0582 N 0 0 4.7364 -2.2108 -0.5941 C 0 0 4.6656 -0.1002 0.4108 C 0 0 3.4096 -2.3909 -0.7424 N 0 0 3.2691 -0.1882 0.3025 C 0 0 2.7329 -1.3337 -0.2675 C 0 0 2.2708 0.6832 0.6652 N 0 0 1.1520 0.0830 0.3198 C 0 0 1.3767 -1.1461 -0.2396 N 0 0 5.2898 1.0015 0.9648 N 0 0 -0.9721 3.6894 -0.1712 P 0 0 -2.0163 3.7639 1.0559 O 0 0 -2.4433 2.6951 2.1861 P 0 0 -2.8772 1.3738 1.3674 O 0 0 -3.2907 -0.1014 1.8774 P 0 0 -1.9637 -2.1915 -0.7255 C 0 0 3 0 0 0 -0.7868 -2.0335 0.0997 O 0 0 -1.4596 -2.4668 -2.1439 C 0 0 3 0 0 0 0.3820 -2.0723 -0.7381 C 0 0 3 0 0 0 -0.0885 -1.8254 -2.1673 C 0 0 3 0 0 0 -2.7826 -0.9064 -0.6126 C 0 0 -3.6080 -0.9632 0.5482 O 0 0 -1.9107 -0.7232 2.4432 O 0 0 -4.4080 -0.1109 2.8816 O 0 0 -1.0412 2.2815 2.8761 O 0 0 -3.4795 3.1972 3.1494 O 0 0 0.4811 3.5910 0.5267 O 0 0 -1.2602 2.6073 -1.1702 O 0 0 -0.9973 5.1873 -0.7780 O 0 0 -0.2252 -0.4358 -2.4365 O 0 0 -1.3223 -3.8775 -2.3043 O 0 0 5.3647 -3.0196 -0.9514 H 0 0 0.1604 0.4939 0.4450 H 0 0 6.2984 1.0268 1.0252 H 0 0 4.7480 1.7817 1.3112 H 0 0 -2.5280 -3.0406 -0.3233 H 0 0 -2.1454 -2.1006 -2.9138 H 0 0 0.7897 -3.0859 -0.6389 H 0 0 0.6040 -2.2573 -2.8967 H 0 0 -3.4628 -0.8069 -1.4638 H 0 0 -2.1449 -0.0200 -0.5740 H 0 0 -1.1307 -0.7752 1.8527 H 0 0 -0.3100 1.9558 2.3099 H 0 0 1.2672 3.4236 -0.0355 H 0 0 -0.8203 5.9439 -0.1794 H 0 0 -0.5841 -0.3471 -3.3359 H 0 0 -0.9575 -4.0348 -3.1919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 110 > 4.35309 > -11.01001 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1390 4.6033 1.8506 N 0 0 0.6504 3.9516 0.7692 C 0 0 1.9942 3.9417 2.6828 C 0 0 0.8868 2.6872 0.3706 N 0 0 2.3096 2.6149 2.3526 C 0 0 1.7299 2.0734 1.2161 C 0 0 3.1210 1.6914 2.9631 N 0 0 3.0337 0.6098 2.2169 C 0 0 2.1898 0.7806 1.1545 N 0 0 2.5184 4.5638 3.8000 N 0 0 -1.9582 1.5594 2.7828 P 0 0 -3.3530 1.0706 3.4269 O 0 0 -3.9845 -0.3830 3.7279 P 0 0 -3.9277 -1.1474 2.3078 O 0 0 -2.9337 -2.2429 1.6632 P 0 0 0.1214 -1.7992 0.1082 C 0 0 3 0 0 0 0.4036 -0.3905 0.2236 O 0 0 1.3948 -2.4167 -0.4541 C 0 0 3 0 0 0 1.8251 -0.1762 0.1278 C 0 0 3 0 0 0 2.4731 -1.5571 0.1750 C 0 0 3 0 0 0 -0.3060 -2.3189 1.4807 C 0 0 -1.4662 -1.6163 1.9123 O 0 0 -3.0043 -3.4756 2.7083 O 0 0 -3.2411 -2.6098 0.2409 O 0 0 -2.8510 -1.1131 4.6202 O 0 0 -5.3473 -0.3543 4.3562 O 0 0 -2.0615 3.1710 2.8478 O 0 0 -0.7261 0.9785 3.4107 O 0 0 -2.1363 1.2457 1.2071 O 0 0 3.6637 -1.6021 -0.5910 O 0 0 1.5473 -3.7910 -0.1625 O 0 0 -0.0242 4.5252 0.1429 H 0 0 3.5631 -0.3115 2.4142 H 0 0 3.1526 4.0720 4.4149 H 0 0 2.2646 5.5207 4.0042 H 0 0 -0.7090 -1.9111 -0.5965 H 0 0 1.4191 -2.3065 -1.5452 H 0 0 2.0299 0.3132 -0.8334 H 0 0 2.6993 -1.9127 1.1850 H 0 0 -0.5139 -3.3933 1.4568 H 0 0 0.4678 -2.1332 2.2320 H 0 0 -3.7809 -4.0740 2.6817 H 0 0 -2.7902 -0.8998 5.5755 H 0 0 -1.8835 3.6231 3.6997 H 0 0 -1.3683 1.3708 0.6098 H 0 0 4.2861 -0.9663 -0.1989 H 0 0 1.7010 -3.8905 0.7919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 111 > 4.38263 > -10.98047 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0824 -0.2161 -0.0852 N 0 0 5.2811 -0.3319 1.0003 C 0 0 5.5271 -0.3444 -1.3249 C 0 0 3.9552 -0.5648 1.0484 N 0 0 4.1467 -0.5918 -1.3857 C 0 0 3.4505 -0.6836 -0.1895 C 0 0 3.2993 -0.7735 -2.4522 N 0 0 2.1126 -0.9681 -1.9178 C 0 0 2.1500 -0.9172 -0.5500 N 0 0 6.3021 -0.2318 -2.4639 N 0 0 -0.4494 2.7299 1.7212 P 0 0 -1.9004 2.4536 1.0712 O 0 0 -2.7414 3.2519 -0.0515 P 0 0 -4.0122 2.2850 -0.3199 O 0 0 -4.0588 0.6842 -0.5560 P 0 0 -1.2220 -1.3203 -0.1913 C 0 0 3 0 0 0 -0.1146 -0.4021 -0.1941 O 0 0 -0.5836 -2.6929 -0.3010 C 0 0 3 0 0 0 1.0318 -1.0790 0.3612 C 0 0 3 0 0 0 0.6323 -2.5370 0.5931 C 0 0 3 0 0 0 -2.1711 -0.9961 -1.3357 C 0 0 -2.6204 0.3457 -1.2055 O 0 0 -3.9777 0.0990 0.9496 O 0 0 -5.2459 0.2105 -1.3428 O 0 0 -3.3822 4.4953 0.7569 O 0 0 -1.9696 3.6210 -1.2841 O 0 0 -0.6732 4.0736 2.5898 O 0 0 0.6784 2.7811 0.7333 O 0 0 -0.3295 1.5710 2.8412 O 0 0 0.2522 -2.6970 1.9589 O 0 0 -1.4587 -3.7228 0.1051 O 0 0 5.7741 -0.2203 1.9599 H 0 0 1.2013 -1.1466 -2.4721 H 0 0 7.2935 -0.0519 -2.3802 H 0 0 5.8838 -0.3196 -3.3802 H 0 0 -1.7430 -1.2013 0.7654 H 0 0 -0.2646 -2.8849 -1.3325 H 0 0 1.2864 -0.5642 1.2948 H 0 0 1.4150 -3.2708 0.3776 H 0 0 -3.0235 -1.6831 -1.3569 H 0 0 -1.6501 -1.0606 -2.2963 H 0 0 -3.2597 0.4114 1.5404 H 0 0 -2.8151 5.2692 0.9606 H 0 0 0.0951 4.4788 3.0457 H 0 0 0.5193 1.4622 3.3203 H 0 0 1.0493 -2.5603 2.4990 H 0 0 -0.9540 -4.5540 0.0966 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 112 > 4.39168 > -10.97142 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9214 1.3332 -5.5684 N 0 0 -1.7852 0.1602 -4.9069 C 0 0 -1.4886 2.4779 -4.9660 C 0 0 -1.2643 -0.0617 -3.6854 N 0 0 -0.9247 2.3539 -3.6866 C 0 0 -0.8509 1.0856 -3.1268 C 0 0 -0.4014 3.2926 -2.8310 N 0 0 -0.0164 2.6119 -1.7735 C 0 0 -0.2704 1.2698 -1.9010 N 0 0 -1.6068 3.7009 -5.5996 N 0 0 -2.0446 -6.3840 -6.1363 P 0 0 -3.2416 -6.4340 -5.0556 O 0 0 -3.2061 -6.6132 -3.4516 P 0 0 -2.6496 -5.1964 -2.9144 O 0 0 -3.2225 -3.6907 -3.0202 P 0 0 -0.6216 -1.9350 -0.6326 C 0 0 3 0 0 0 -1.0997 -0.5815 -0.7107 O 0 0 0.6174 -1.9583 -1.5116 C 0 0 3 0 0 0 0.0444 0.2786 -0.8923 C 0 0 3 0 0 0 1.2506 -0.6246 -1.1677 C 0 0 3 0 0 0 -1.7239 -2.9085 -1.0260 C 0 0 -2.0304 -2.7831 -2.4087 O 0 0 -3.1485 -3.3632 -4.6015 O 0 0 -4.5698 -3.4684 -2.3977 O 0 0 -4.7679 -6.5885 -3.0350 O 0 0 -2.4450 -7.8092 -2.9600 O 0 0 -2.7848 -6.2450 -7.5652 O 0 0 -0.9953 -5.3430 -5.8758 O 0 0 -1.4811 -7.8996 -6.1562 O 0 0 2.0854 -0.1507 -2.2074 O 0 0 1.4798 -3.0301 -1.1799 O 0 0 -2.1443 -0.7172 -5.4333 H 0 0 0.4488 3.0332 -0.8925 H 0 0 -1.2882 4.5485 -5.1497 H 0 0 -2.0204 3.7486 -6.5208 H 0 0 -0.3559 -2.1298 0.4152 H 0 0 0.3926 -2.0116 -2.5819 H 0 0 0.1916 0.8135 0.0536 H 0 0 1.8654 -0.7112 -0.2632 H 0 0 -1.4072 -3.9377 -0.8300 H 0 0 -2.6328 -2.6995 -0.4524 H 0 0 -3.8412 -3.7266 -5.1930 H 0 0 -5.3036 -7.4010 -3.1563 H 0 0 -3.1067 -5.3628 -7.8484 H 0 0 -2.1057 -8.6352 -6.3321 H 0 0 2.7645 -0.8280 -2.3678 H 0 0 1.0010 -3.8570 -1.3595 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 113 > 4.42441 > -10.93869 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0603 4.4926 -2.3376 N 0 0 0.7253 3.2223 -2.0120 C 0 0 1.9115 5.1748 -1.5188 C 0 0 1.1220 2.4925 -0.9524 N 0 0 2.3850 4.5000 -0.3826 C 0 0 1.9567 3.1961 -0.1726 C 0 0 3.2367 4.8974 0.6191 N 0 0 3.3261 3.8594 1.4216 C 0 0 2.5682 2.8015 0.9868 N 0 0 2.2830 6.4746 -1.8083 N 0 0 -3.8463 -5.4482 1.7717 P 0 0 -4.3560 -4.3470 0.7063 O 0 0 -4.4436 -2.7385 0.8112 P 0 0 -2.9044 -2.2605 0.7224 O 0 0 -1.7865 -2.4089 -0.4331 P 0 0 1.0232 -0.2510 1.2734 C 0 0 3 0 0 0 1.0972 1.1148 1.7089 O 0 0 2.2212 -0.4514 0.3586 C 0 0 3 0 0 0 2.4784 1.5258 1.6710 C 0 0 3 0 0 0 3.2784 0.3697 1.0668 C 0 0 3 0 0 0 -0.3182 -0.5125 0.6056 C 0 0 -0.4295 -1.8896 0.2792 O 0 0 -1.5500 -4.0053 -0.5334 O 0 0 -2.1139 -1.7410 -1.7364 O 0 0 -5.0577 -2.3024 -0.6192 O 0 0 -5.1922 -2.2164 2.0021 O 0 0 -4.1122 -6.8484 1.0087 O 0 0 -2.4429 -5.2599 2.2664 O 0 0 -4.9885 -5.4266 2.9147 O 0 0 4.3011 0.7712 0.1764 O 0 0 2.5867 -1.8165 0.2775 O 0 0 0.0460 2.7271 -2.6974 H 0 0 3.9208 3.8141 2.3240 H 0 0 1.9186 6.9251 -2.6365 H 0 0 2.9140 6.9789 -1.2003 H 0 0 1.1126 -0.8997 2.1553 H 0 0 2.0393 -0.0807 -0.6560 H 0 0 2.7922 1.6942 2.7081 H 0 0 3.7435 -0.2271 1.8614 H 0 0 -1.1336 -0.2315 1.2813 H 0 0 -0.4288 0.0901 -0.3023 H 0 0 -2.2073 -4.5516 -1.0144 H 0 0 -6.0218 -2.4005 -0.7703 H 0 0 -3.8013 -7.6806 1.4244 H 0 0 -4.9872 -4.6971 3.5705 H 0 0 4.9303 1.3153 0.6802 H 0 0 3.4180 -1.8653 -0.2248 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 114 > 4.47083 > -10.89227 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9210 -3.5916 4.5721 N 0 0 0.7646 -2.9797 4.2230 C 0 0 3.0618 -3.2718 3.8949 C 0 0 0.5553 -2.0587 3.2625 N 0 0 2.9513 -2.3189 2.8704 C 0 0 1.6996 -1.7757 2.6211 C 0 0 3.8865 -1.7845 2.0175 N 0 0 3.2191 -0.9348 1.2658 C 0 0 1.8892 -0.8959 1.5881 N 0 0 4.2670 -3.8680 4.2147 N 0 0 2.9750 2.5431 -6.7911 P 0 0 4.4173 2.6435 -6.0750 O 0 0 4.9255 3.5579 -4.8460 P 0 0 4.2908 2.8790 -3.5281 O 0 0 4.4903 1.4275 -2.8503 P 0 0 1.1061 1.4050 -0.8098 C 0 0 3 0 0 0 1.1047 0.0142 -0.4401 O 0 0 1.5438 2.1372 0.4482 C 0 0 3 0 0 0 0.8582 -0.0728 0.9800 C 0 0 3 0 0 0 0.8156 1.3550 1.5250 C 0 0 3 0 0 0 1.9897 1.6199 -2.0310 C 0 0 3.3434 1.3200 -1.7166 O 0 0 4.0287 0.3880 -3.9997 O 0 0 5.8791 1.1789 -2.3352 O 0 0 6.5002 3.2075 -4.7405 O 0 0 4.6273 5.0215 -4.9968 O 0 0 3.1190 1.2554 -7.7576 O 0 0 2.5317 3.7921 -7.4957 O 0 0 1.9641 2.0325 -5.6396 O 0 0 -0.5443 1.7805 1.5986 O 0 0 1.1974 3.5050 0.4125 O 0 0 -0.1097 -3.2717 4.7944 H 0 0 3.6498 -0.3286 0.4818 H 0 0 4.3050 -4.5504 4.9593 H 0 0 5.1107 -3.6290 3.7116 H 0 0 0.0784 1.6788 -1.0821 H 0 0 2.6255 2.0501 0.6006 H 0 0 -0.0972 -0.5946 1.1063 H 0 0 1.2577 1.4838 2.5177 H 0 0 1.9243 2.6593 -2.3670 H 0 0 1.6654 0.9585 -2.8397 H 0 0 3.1545 0.5008 -4.4292 H 0 0 6.7723 2.2701 -4.6440 H 0 0 3.3950 0.3986 -7.3679 H 0 0 1.6164 2.6828 -4.9930 H 0 0 -0.9858 1.2260 2.2643 H 0 0 1.3878 3.8769 1.2904 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 115 > 4.47374 > -10.88936 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5159 2.2585 3.1271 N 0 0 0.3732 1.8678 1.8398 C 0 0 1.0317 1.3719 4.0260 C 0 0 0.6778 0.6809 1.2834 N 0 0 1.3814 0.1006 3.5438 C 0 0 1.1809 -0.1630 2.1957 C 0 0 1.9107 -0.9964 4.1782 N 0 0 2.0271 -1.9097 3.2390 C 0 0 1.5997 -1.4544 2.0172 N 0 0 1.1961 1.7236 5.3526 N 0 0 -3.3537 0.5587 -0.5156 P 0 0 -2.1077 1.0167 -1.4319 O 0 0 -2.0606 1.7014 -2.8921 P 0 0 -0.5031 1.6846 -3.3141 O 0 0 0.8195 2.1214 -2.4977 P 0 0 1.4094 -1.5957 -1.4248 C 0 0 3 0 0 0 2.2311 -1.4868 -0.2498 O 0 0 -0.0027 -1.7803 -0.8976 C 0 0 3 0 0 0 1.6016 -2.2478 0.8034 C 0 0 3 0 0 0 0.2367 -2.7045 0.2792 C 0 0 3 0 0 0 1.6050 -0.3895 -2.3321 C 0 0 1.2483 0.8096 -1.6555 O 0 0 1.9493 2.2593 -3.6472 O 0 0 0.6428 3.3597 -1.6667 O 0 0 -2.7200 0.5881 -3.8609 O 0 0 -2.7094 3.0529 -2.9650 O 0 0 -3.8920 -0.7827 -1.2402 O 0 0 -4.4051 1.6090 -0.3054 O 0 0 -2.6886 0.0010 0.8464 O 0 0 -0.7950 -2.6241 1.2428 O 0 0 -0.8664 -2.3500 -1.8627 O 0 0 -0.0447 2.6101 1.1687 H 0 0 2.4096 -2.9110 3.3835 H 0 0 0.9318 2.6494 5.6607 H 0 0 1.5775 1.0646 6.0176 H 0 0 1.7338 -2.4890 -1.9749 H 0 0 -0.4499 -0.8429 -0.5617 H 0 0 2.2375 -3.1218 0.9886 H 0 0 0.2963 -3.7473 -0.0562 H 0 0 1.0032 -0.4995 -3.2399 H 0 0 2.6591 -0.3027 -2.6143 H 0 0 2.0976 1.5142 -4.2673 H 0 0 -2.3444 -0.3180 -3.8652 H 0 0 -3.2630 -1.5185 -1.3990 H 0 0 -2.3960 0.6416 1.5289 H 0 0 -1.6331 -2.8223 0.7912 H 0 0 -0.4758 -3.1875 -2.1648 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 116 > 4.47881 > -10.88429 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.3627 -1.2512 -1.4100 N 0 0 5.7718 -0.0728 -1.1012 C 0 0 5.5966 -2.3802 -1.4417 C 0 0 4.4801 0.1690 -0.8052 N 0 0 4.2320 -2.2359 -1.1477 C 0 0 3.7638 -0.9651 -0.8493 C 0 0 3.2100 -3.1526 -1.0903 N 0 0 2.1440 -2.4553 -0.7589 C 0 0 2.4254 -1.1246 -0.6038 N 0 0 6.1550 -3.6064 -1.7484 N 0 0 -2.2414 3.9413 1.1168 P 0 0 -3.7648 3.4229 1.2435 O 0 0 -4.5890 2.2956 0.4360 P 0 0 -3.7944 0.9257 0.7523 O 0 0 -4.2261 -0.6146 0.5283 P 0 0 -0.7758 -0.3852 0.1636 C 0 0 3 0 0 0 0.2309 -0.3299 -0.8588 O 0 0 -0.0426 -0.6912 1.4600 C 0 0 3 0 0 0 1.5034 -0.0668 -0.2341 C 0 0 3 0 0 0 1.2408 0.0859 1.2635 C 0 0 3 0 0 0 -1.8367 -1.4096 -0.2069 C 0 0 -2.8611 -1.4478 0.7764 O 0 0 -5.0946 -0.9457 1.8516 O 0 0 -4.9265 -0.9039 -0.7670 O 0 0 -5.9523 2.1439 1.2912 O 0 0 -4.7916 2.5723 -1.0241 O 0 0 -2.2564 5.3340 1.9361 O 0 0 -1.2042 2.9548 1.5628 O 0 0 -2.1304 4.4126 -0.4247 O 0 0 2.2782 -0.4024 2.0909 O 0 0 -0.7695 -0.2312 2.5841 O 0 0 6.4287 0.7906 -1.0900 H 0 0 1.1527 -2.8634 -0.6200 H 0 0 5.5864 -4.4421 -1.7678 H 0 0 7.1429 -3.6685 -1.9533 H 0 0 -1.2430 0.6036 0.2228 H 0 0 0.1529 -1.7617 1.5863 H 0 0 1.8903 0.8661 -0.6572 H 0 0 1.0791 1.1403 1.5185 H 0 0 -2.2586 -1.1849 -1.1934 H 0 0 -1.3979 -2.4105 -0.2834 H 0 0 -6.0179 -0.6198 1.9048 H 0 0 -6.6674 2.8024 1.1613 H 0 0 -1.4083 5.8038 2.0847 H 0 0 -1.2555 4.6828 -0.7762 H 0 0 3.0801 0.1074 1.8846 H 0 0 -0.1978 -0.3339 3.3642 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 117 > 4.48712 > -10.87598 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1057 -1.5176 -2.6247 N 0 0 -4.8878 -0.2624 -2.1655 C 0 0 -4.2449 -2.5093 -2.2539 C 0 0 -3.9036 0.1808 -1.3596 N 0 0 -3.1811 -2.1512 -1.4117 C 0 0 -3.0808 -0.8240 -1.0214 C 0 0 -2.1621 -2.8930 -0.8648 N 0 0 -1.4562 -2.0363 -0.1576 C 0 0 -1.9684 -0.7684 -0.2237 N 0 0 -4.4253 -3.8064 -2.6962 N 0 0 3.0642 0.4555 -2.3569 P 0 0 3.0433 1.7640 -1.4158 O 0 0 4.2031 2.5706 -0.6371 P 0 0 4.6799 1.5812 0.5485 O 0 0 3.8711 1.0646 1.8494 P 0 0 0.4126 0.4945 1.8360 C 0 0 3 0 0 0 -0.0124 0.3421 0.4686 O 0 0 -0.7797 0.0612 2.6694 C 0 0 3 0 0 0 -1.4514 0.4251 0.4233 C 0 0 3 0 0 0 -1.9406 0.6041 1.8591 C 0 0 3 0 0 0 1.6584 -0.3440 2.0778 C 0 0 2.6966 0.1427 1.2383 O 0 0 4.8842 -0.0013 2.5211 O 0 0 3.4180 2.1606 2.7700 O 0 0 5.4488 2.5573 -1.6671 O 0 0 3.8002 3.9399 -0.1718 O 0 0 3.7364 -0.6910 -1.4371 O 0 0 3.7367 0.6435 -3.6857 O 0 0 1.5188 -0.0060 -2.4529 O 0 0 -2.1040 1.9973 2.1197 O 0 0 -0.7222 0.5716 3.9841 O 0 0 -5.6028 0.4852 -2.4917 H 0 0 -0.5727 -2.2822 0.4150 H 0 0 -5.2053 -4.0246 -3.3012 H 0 0 -3.7873 -4.5397 -2.4183 H 0 0 0.6494 1.5549 1.9899 H 0 0 -0.8378 -1.0330 2.7164 H 0 0 -1.7034 1.2799 -0.2145 H 0 0 -2.8891 0.1093 2.0892 H 0 0 1.4876 -1.3886 1.7994 H 0 0 1.9698 -0.3099 3.1269 H 0 0 5.2343 -0.7332 1.9699 H 0 0 5.7755 1.6970 -2.0065 H 0 0 3.3374 -0.8917 -0.5639 H 0 0 0.9225 0.4592 -3.0774 H 0 0 -2.8272 2.3156 1.5526 H 0 0 -1.5680 0.3621 4.4154 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 118 > 4.54662 > -10.81648 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2962 5.7772 0.8456 N 0 0 -0.1035 5.0132 1.9462 C 0 0 -0.1249 5.2098 -0.3836 C 0 0 0.2460 3.7148 2.0191 N 0 0 0.2473 3.8569 -0.4180 C 0 0 0.4052 3.1968 0.7914 C 0 0 0.4983 3.0061 -1.4672 N 0 0 0.7967 1.8522 -0.9093 C 0 0 0.7496 1.9136 0.4578 N 0 0 -0.3178 5.9484 -1.5359 N 0 0 -3.3376 -1.2580 0.9560 P 0 0 -3.3476 -1.6647 -0.6045 O 0 0 -3.6948 -3.0379 -1.3774 P 0 0 -2.5193 -4.0521 -0.9247 O 0 0 -0.9282 -3.9861 -1.2004 P 0 0 1.2379 -1.4146 0.7832 C 0 0 3 0 0 0 0.2945 -0.3359 0.8991 O 0 0 2.6041 -0.7605 0.6832 C 0 0 3 0 0 0 0.9827 0.8288 1.3916 C 0 0 3 0 0 0 2.4396 0.4229 1.6120 C 0 0 3 0 0 0 0.8958 -2.2688 -0.4264 C 0 0 -0.4134 -2.7901 -0.2475 O 0 0 -0.3653 -5.3173 -0.4757 O 0 0 -0.5558 -3.8604 -2.6495 O 0 0 -4.9925 -3.6062 -0.5995 O 0 0 -3.8602 -2.9055 -2.8627 O 0 0 -2.8305 0.2767 0.9429 O 0 0 -2.5432 -2.1730 1.8413 O 0 0 -4.8981 -1.1312 1.3550 O 0 0 3.3751 1.4443 1.3296 O 0 0 3.6225 -1.6406 1.1189 O 0 0 -0.2513 5.5160 2.8955 H 0 0 1.0474 0.9482 -1.4464 H 0 0 -0.5980 6.9171 -1.4664 H 0 0 -0.1970 5.5250 -2.4461 H 0 0 1.1472 -2.0213 1.6933 H 0 0 2.8378 -0.4358 -0.3366 H 0 0 0.5160 1.1060 2.3430 H 0 0 2.5932 0.1022 2.6502 H 0 0 0.8916 -1.6714 -1.3434 H 0 0 1.6079 -3.0929 -0.5348 H 0 0 -0.5822 -5.4693 0.4684 H 0 0 -5.8711 -3.2185 -0.7992 H 0 0 -3.3098 0.9302 0.3904 H 0 0 -5.1357 -0.9842 2.2951 H 0 0 3.1854 2.1884 1.9264 H 0 0 4.4535 -1.1361 1.1395 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 119 > 4.55434 > -10.80876 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3086 -1.9761 3.9620 N 0 0 -2.1768 -1.7059 2.6425 C 0 0 -1.1979 -1.9329 4.7523 C 0 0 -1.0640 -1.3836 1.9570 N 0 0 0.0187 -1.6101 4.1308 C 0 0 0.0054 -1.3528 2.7666 C 0 0 1.2913 -1.4913 4.6347 N 0 0 2.0370 -1.1665 3.6011 C 0 0 1.3043 -1.0636 2.4456 N 0 0 -1.2817 -2.1970 6.1063 N 0 0 -1.0208 4.7371 -2.3091 P 0 0 -0.8032 4.0789 -3.7661 O 0 0 -0.4117 2.5792 -4.2148 P 0 0 -1.6319 1.6629 -3.6915 O 0 0 -1.8532 0.0648 -3.7392 P 0 0 0.7771 -0.4316 -0.8883 C 0 0 3 0 0 0 0.9324 0.1142 0.4313 O 0 0 1.0535 -1.9195 -0.7306 C 0 0 3 0 0 0 1.8675 -0.7137 1.1528 C 0 0 3 0 0 0 2.1923 -1.9202 0.2716 C 0 0 3 0 0 0 -0.6089 -0.1069 -1.4237 C 0 0 -0.7202 -0.5551 -2.7661 O 0 0 -3.2405 -0.1494 -2.9356 O 0 0 -1.8562 -0.5117 -5.1259 O 0 0 -0.6151 2.6013 -5.8183 O 0 0 0.9491 2.1299 -3.7680 O 0 0 -2.2551 3.9015 -1.6823 O 0 0 -1.2326 6.2233 -2.3177 O 0 0 0.2440 4.2475 -1.4312 O 0 0 3.4276 -1.6778 -0.4010 O 0 0 1.3791 -2.5587 -1.9469 O 0 0 -3.0911 -1.7557 2.0611 H 0 0 3.1044 -0.9935 3.6271 H 0 0 -2.1768 -2.4248 6.5170 H 0 0 -0.4572 -2.1657 6.6907 H 0 0 1.5272 0.0272 -1.5461 H 0 0 0.1844 -2.4266 -0.2970 H 0 0 2.7538 -0.0975 1.3466 H 0 0 2.2871 -2.8706 0.8056 H 0 0 -0.7798 0.9733 -1.3671 H 0 0 -1.3868 -0.5859 -0.8201 H 0 0 -3.3361 0.2280 -2.0355 H 0 0 -1.4805 2.8861 -6.1815 H 0 0 -2.1906 2.9241 -1.6347 H 0 0 1.1025 4.7097 -1.5379 H 0 0 4.1257 -1.6508 0.2755 H 0 0 2.1795 -2.1354 -2.3015 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 120 > 4.56267 > -10.80043 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5056 -4.2862 0.6946 N 0 0 -2.0472 -3.1702 0.1514 C 0 0 -0.3226 -4.1804 1.3664 C 0 0 -1.5751 -1.9091 0.1721 N 0 0 0.2558 -2.9040 1.4456 C 0 0 -0.4117 -1.8504 0.8389 C 0 0 1.4146 -2.4632 2.0377 N 0 0 1.4508 -1.1691 1.7989 C 0 0 0.3683 -0.7488 1.0739 N 0 0 0.2683 -5.2905 1.9399 N 0 0 -1.7303 4.2474 5.0230 P 0 0 -0.1620 3.8858 4.9190 O 0 0 1.1161 4.3650 5.7785 P 0 0 2.3909 3.7369 5.0140 O 0 0 2.7060 2.2226 4.5519 P 0 0 1.1675 2.6666 0.9304 C 0 0 3 0 0 0 1.3010 1.3183 0.4262 O 0 0 -0.2883 2.8277 1.3576 C 0 0 3 0 0 0 0.0700 0.6054 0.6423 C 0 0 3 0 0 0 -0.7192 1.4076 1.6663 C 0 0 3 0 0 0 2.1881 2.8735 2.0490 C 0 0 1.9135 2.0274 3.1570 O 0 0 4.2687 2.2703 4.1374 O 0 0 2.3849 1.1886 5.5925 O 0 0 1.2308 5.9441 5.4531 O 0 0 1.0458 4.0352 7.2411 O 0 0 -2.0785 4.0447 6.5889 O 0 0 -2.6188 3.4689 4.0969 O 0 0 -1.8083 5.8492 4.8274 O 0 0 -2.1164 1.2351 1.5359 O 0 0 -1.0376 3.3536 0.2606 O 0 0 -2.9873 -3.3137 -0.3701 H 0 0 2.2335 -0.4993 2.1268 H 0 0 -0.1802 -6.1931 1.8601 H 0 0 1.1438 -5.2089 2.4388 H 0 0 1.4159 3.3418 0.1038 H 0 0 -0.4275 3.5166 2.1934 H 0 0 -0.4507 0.5341 -0.3200 H 0 0 -0.4336 1.1420 2.6903 H 0 0 2.1739 3.9175 2.3782 H 0 0 3.1893 2.6299 1.6794 H 0 0 4.5783 2.9550 3.5074 H 0 0 1.2869 6.2321 4.5172 H 0 0 -1.5533 4.5322 7.2587 H 0 0 -1.7699 6.2175 3.9192 H 0 0 -2.3102 0.2927 1.6752 H 0 0 -0.9041 2.7774 -0.5105 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 121 > 4.57173 > -10.79137 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1554 4.4072 -2.5690 N 0 0 0.3311 3.9159 -1.4048 C 0 0 -0.7447 3.5462 -3.4486 C 0 0 0.3225 2.6455 -0.9580 N 0 0 -0.8047 2.1940 -3.0766 C 0 0 -0.2662 1.8338 -1.8504 C 0 0 -1.3173 1.0930 -3.7193 N 0 0 -1.0950 0.0845 -2.9030 C 0 0 -0.4616 0.4802 -1.7557 N 0 0 -1.2556 4.0001 -4.6502 N 0 0 1.1326 1.7995 3.1303 P 0 0 -0.0395 1.0048 3.9065 O 0 0 -1.3824 0.2939 3.3619 P 0 0 -0.8441 -0.9808 2.5366 O 0 0 -0.0466 -2.3180 2.9495 P 0 0 -0.5263 -2.6614 -0.6744 C 0 0 3 0 0 0 -1.0740 -1.3513 -0.4154 O 0 0 0.8231 -2.4342 -1.3500 C 0 0 3 0 0 0 -0.0604 -0.3526 -0.6350 C 0 0 3 0 0 0 1.2601 -1.0953 -0.7985 C 0 0 3 0 0 0 -0.5261 -3.4626 0.6304 C 0 0 0.4372 -2.9605 1.5477 O 0 0 1.3309 -1.7641 3.5896 O 0 0 -0.8068 -3.2546 3.8436 O 0 0 -2.0287 -0.3615 4.6906 O 0 0 -2.3071 1.1879 2.5892 O 0 0 0.3696 3.0834 2.5112 O 0 0 1.9074 0.9903 2.1332 O 0 0 2.0115 2.4345 4.3284 O 0 0 2.1838 -0.4510 -1.6534 O 0 0 1.7577 -3.4591 -1.0753 O 0 0 0.7887 4.6447 -0.7446 H 0 0 -1.3712 -0.9430 -3.0953 H 0 0 -1.6929 3.3594 -5.2987 H 0 0 -1.1938 4.9822 -4.8817 H 0 0 -1.2086 -3.1621 -1.3711 H 0 0 0.7003 -2.3789 -2.4382 H 0 0 -0.0373 0.2946 0.2472 H 0 0 1.7508 -1.2319 0.1717 H 0 0 -0.2756 -4.5094 0.4316 H 0 0 -1.5207 -3.4337 1.0893 H 0 0 1.8895 -1.1585 3.0576 H 0 0 -2.5327 0.2133 5.3050 H 0 0 0.8617 3.6827 1.9107 H 0 0 2.6412 1.8579 4.8112 H 0 0 2.3835 0.4177 -1.2646 H 0 0 2.6098 -3.1867 -1.4563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 122 > 4.59273 > -10.77037 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9428 3.8682 -0.9050 N 0 0 1.8542 3.1184 -0.6146 C 0 0 4.1264 3.2362 -1.1522 C 0 0 1.7557 1.7790 -0.5256 N 0 0 4.1293 1.8338 -1.0895 C 0 0 2.9382 1.1955 -0.7748 C 0 0 5.1315 0.9146 -1.2892 N 0 0 4.5637 -0.2574 -1.1005 C 0 0 3.2371 -0.1412 -0.7781 N 0 0 5.2654 3.9602 -1.4497 N 0 0 -3.6829 1.0340 -1.1368 P 0 0 -4.0075 -0.0371 0.0224 O 0 0 -4.6565 0.1097 1.4927 P 0 0 -4.3021 -1.2811 2.2355 O 0 0 -2.8896 -1.9266 2.6840 P 0 0 0.2604 -1.0605 0.5145 C 0 0 3 0 0 0 1.6739 -1.0037 0.7501 O 0 0 0.0898 -1.9155 -0.7311 C 0 0 3 0 0 0 2.3470 -1.2538 -0.4988 C 0 0 3 0 0 0 1.2756 -1.4718 -1.5623 C 0 0 3 0 0 0 -0.4603 -1.6011 1.7392 C 0 0 -1.8538 -1.4289 1.5518 O 0 0 -2.4917 -1.0743 3.9999 O 0 0 -2.9302 -3.4116 2.9000 O 0 0 -3.7091 1.1989 2.2207 O 0 0 -6.1155 0.4623 1.4900 O 0 0 -4.9880 1.9829 -1.2183 O 0 0 -3.2989 0.4189 -2.4521 O 0 0 -2.5468 2.0003 -0.5154 O 0 0 1.6759 -2.4805 -2.4745 O 0 0 -1.1384 -1.6484 -1.3784 O 0 0 0.9405 3.6723 -0.4284 H 0 0 5.0603 -1.2146 -1.1820 H 0 0 5.2226 4.9697 -1.4809 H 0 0 6.1432 3.4917 -1.6288 H 0 0 -0.1007 -0.0423 0.3194 H 0 0 0.1441 -2.9874 -0.5057 H 0 0 2.9693 -2.1465 -0.3616 H 0 0 1.0483 -0.5670 -2.1377 H 0 0 -0.1433 -1.0549 2.6340 H 0 0 -0.2320 -2.6598 1.9011 H 0 0 -2.4775 -0.0953 3.9527 H 0 0 -2.7379 1.0632 2.2089 H 0 0 -5.2896 2.4457 -0.4077 H 0 0 -2.7306 2.4688 0.3264 H 0 0 0.9236 -2.6564 -3.0649 H 0 0 -1.1456 -2.1495 -2.2116 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 123 > 4.64623 > -10.71687 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1788 -0.4724 -3.4677 N 0 0 -2.3701 0.7012 -2.8206 C 0 0 -1.8839 -1.5839 -2.7340 C 0 0 -2.3059 0.9546 -1.4995 N 0 0 -1.7974 -1.4272 -1.3422 C 0 0 -2.0074 -0.1618 -0.8160 C 0 0 -1.5278 -2.3248 -0.3398 N 0 0 -1.5597 -1.6190 0.7711 C 0 0 -1.8175 -0.2952 0.5378 N 0 0 -1.6775 -2.8044 -3.3489 N 0 0 2.6961 -0.2943 -3.8123 P 0 0 3.0564 -0.0200 -2.2630 O 0 0 2.1831 -0.1996 -0.9175 P 0 0 3.1177 0.3808 0.2632 O 0 0 2.9563 0.3511 1.8703 P 0 0 -0.3824 2.4354 2.2195 C 0 0 3 0 0 0 -1.0283 1.8380 1.0756 O 0 0 -1.0377 1.8161 3.4473 C 0 0 3 0 0 0 -1.9115 0.7829 1.5068 C 0 0 3 0 0 0 -1.5037 0.4658 2.9418 C 0 0 3 0 0 0 1.1245 2.2079 2.0993 C 0 0 1.4404 0.8251 2.1669 O 0 0 2.9156 -1.2304 2.2094 O 0 0 4.0176 1.1073 2.6163 O 0 0 1.0304 0.9206 -1.0720 O 0 0 1.6779 -1.5939 -0.6878 O 0 0 2.1648 -1.8217 -3.8261 O 0 0 3.8169 -0.0285 -4.7748 O 0 0 1.3580 0.5658 -4.0952 O 0 0 -2.5740 -0.0435 3.7140 O 0 0 -2.1650 2.6239 3.7918 O 0 0 -2.6046 1.5507 -3.4528 H 0 0 -1.3970 -2.0263 1.7591 H 0 0 -1.7470 -2.8754 -4.3549 H 0 0 -1.4567 -3.6263 -2.8031 H 0 0 -0.5753 3.5132 2.1675 H 0 0 -0.3859 1.7636 4.3239 H 0 0 -2.9444 1.1505 1.4578 H 0 0 -0.6720 -0.2443 2.9893 H 0 0 1.6477 2.7237 2.9110 H 0 0 1.4866 2.5994 1.1431 H 0 0 2.2522 -1.7939 1.7572 H 0 0 1.2911 1.8512 -1.2390 H 0 0 1.4211 -2.0699 -3.2366 H 0 0 1.4400 1.5281 -4.2657 H 0 0 -2.8922 -0.8533 3.2806 H 0 0 -2.6460 2.1592 4.4979 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 124 > 4.64637 > -10.71673 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0846 0.9152 -3.8929 N 0 0 -1.9134 -0.3260 -3.3816 C 0 0 -1.2820 1.9234 -3.4455 C 0 0 -1.0305 -0.7379 -2.4530 N 0 0 -0.3226 1.5955 -2.4745 C 0 0 -0.2596 0.2789 -2.0387 C 0 0 0.6202 2.3632 -1.8351 N 0 0 1.2454 1.5334 -1.0288 C 0 0 0.7474 0.2575 -1.1113 N 0 0 -1.4184 3.2085 -3.9365 N 0 0 -4.6900 -5.6277 -5.6361 P 0 0 -3.5071 -5.2699 -4.6008 O 0 0 -1.9529 -4.9097 -4.8458 P 0 0 -1.3362 -4.8399 -3.3557 O 0 0 -1.4330 -5.8431 -2.0945 P 0 0 0.4390 -3.0501 -0.2746 C 0 0 3 0 0 0 0.1527 -1.6895 0.0881 O 0 0 1.3612 -2.9529 -1.4810 C 0 0 3 0 0 0 1.2555 -0.8663 -0.3428 C 0 0 3 0 0 0 2.2235 -1.7589 -1.1187 C 0 0 3 0 0 0 -0.8614 -3.7938 -0.5402 C 0 0 -0.5833 -5.1331 -0.9167 O 0 0 -2.9713 -5.7138 -1.6105 O 0 0 -1.0032 -7.2510 -2.3919 O 0 0 -1.3347 -6.2797 -5.4409 O 0 0 -1.7014 -3.6893 -5.6812 O 0 0 -6.0145 -5.7584 -4.7203 O 0 0 -4.4200 -6.8319 -6.4919 O 0 0 -4.9377 -4.2683 -6.4732 O 0 0 3.2737 -2.1669 -0.2424 O 0 0 2.1045 -4.1353 -1.6895 O 0 0 -2.5769 -1.0897 -3.7729 H 0 0 2.0606 1.7959 -0.3680 H 0 0 -2.1218 3.4036 -4.6357 H 0 0 -0.8220 3.9540 -3.6037 H 0 0 0.9609 -3.5352 0.5609 H 0 0 0.7848 -2.7373 -2.3875 H 0 0 1.7160 -0.4531 0.5626 H 0 0 2.6855 -1.2887 -1.9922 H 0 0 -1.4791 -3.8075 0.3643 H 0 0 -1.4489 -3.2815 -1.3094 H 0 0 -3.3376 -4.8264 -1.4106 H 0 0 -1.4915 -6.4999 -6.3838 H 0 0 -6.2660 -5.0086 -4.1403 H 0 0 -5.1366 -3.4406 -5.9861 H 0 0 3.7812 -1.3712 -0.0074 H 0 0 2.7445 -3.9558 -2.3992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 125 > 4.65468 > -10.70842 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0633 0.2715 -6.4563 N 0 0 2.6707 0.9224 -5.3361 C 0 0 2.4241 -0.8834 -6.8008 C 0 0 1.7004 0.5881 -4.4643 N 0 0 1.3929 -1.3200 -5.9546 C 0 0 1.1018 -0.5552 -4.8344 C 0 0 0.5615 -2.4098 -6.0224 N 0 0 -0.2230 -2.3079 -4.9705 C 0 0 0.0805 -1.2172 -4.1986 N 0 0 2.7848 -1.5806 -7.9384 N 0 0 1.1818 0.7391 6.2616 P 0 0 1.1402 0.0906 4.7840 O 0 0 1.8569 0.5249 3.4047 P 0 0 1.2804 -0.5405 2.3371 O 0 0 1.4214 -2.1473 2.2633 P 0 0 0.0302 -0.8630 -0.7237 C 0 0 3 0 0 0 0.3903 -0.3659 -2.0297 O 0 0 -1.4111 -1.3431 -0.8411 C 0 0 3 0 0 0 -0.6034 -0.7759 -2.9935 C 0 0 3 0 0 0 -1.4621 -1.8169 -2.2783 C 0 0 3 0 0 0 1.0272 -1.9562 -0.3466 C 0 0 0.6715 -2.5558 0.8897 O 0 0 2.9888 -2.3870 1.9431 O 0 0 0.9178 -2.8784 3.4739 O 0 0 1.1014 1.8941 2.9962 O 0 0 3.3531 0.6161 3.4589 O 0 0 0.3487 2.1136 6.0980 O 0 0 2.5584 0.8891 6.8379 O 0 0 0.1839 -0.2108 7.1065 O 0 0 -2.7795 -1.8820 -2.7869 O 0 0 -2.2844 -0.2257 -0.6756 O 0 0 3.2123 1.8349 -5.1119 H 0 0 -1.0207 -2.9973 -4.7306 H 0 0 3.5316 -1.2314 -8.5232 H 0 0 2.3074 -2.4340 -8.1947 H 0 0 0.1094 -0.0314 -0.0156 H 0 0 -1.7099 -2.1101 -0.1218 H 0 0 -1.1889 0.1062 -3.2828 H 0 0 -1.0172 -2.8161 -2.3450 H 0 0 2.0395 -1.5394 -0.3016 H 0 0 1.0600 -2.7418 -1.1089 H 0 0 3.6366 -2.3333 2.6774 H 0 0 1.3425 2.7255 3.4574 H 0 0 0.3051 2.7343 6.8561 H 0 0 0.1224 -0.0901 8.0780 H 0 0 -3.1917 -1.0101 -2.6625 H 0 0 -2.1963 0.0764 0.2447 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 126 > 4.65929 > -10.70381 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2391 1.0898 -3.3251 N 0 0 -2.0756 0.8309 -2.6835 C 0 0 -4.3822 1.1977 -2.5886 C 0 0 -1.8624 0.6555 -1.3660 N 0 0 -4.2660 1.0324 -1.1992 C 0 0 -3.0067 0.7715 -0.6766 C 0 0 -5.2055 1.0793 -0.1984 N 0 0 -4.5344 0.8515 0.9095 C 0 0 -3.1964 0.6601 0.6746 N 0 0 -5.5955 1.4582 -3.1981 N 0 0 5.5639 -1.5453 0.6358 P 0 0 4.9677 -1.6021 -0.8627 O 0 0 3.5176 -1.2078 -1.4507 P 0 0 3.3921 0.3822 -1.2070 O 0 0 2.1925 1.4124 -1.5324 P 0 0 0.1093 0.4428 1.6736 C 0 0 3 0 0 0 -1.0734 1.2420 1.5044 O 0 0 -0.2930 -0.9513 1.2266 C 0 0 3 0 0 0 -2.2162 0.3848 1.7060 C 0 0 3 0 0 0 -1.6954 -1.0531 1.7936 C 0 0 3 0 0 0 1.2776 1.0560 0.9147 C 0 0 1.0169 1.0527 -0.4830 O 0 0 2.7700 2.8375 -1.0308 O 0 0 1.7570 1.4070 -2.9697 O 0 0 3.7138 -1.3286 -3.0506 O 0 0 2.3801 -2.0203 -0.9047 O 0 0 5.4533 0.0164 1.0397 O 0 0 6.9434 -2.1182 0.7846 O 0 0 4.4440 -2.2506 1.5624 O 0 0 -2.4904 -1.9837 1.0841 O 0 0 0.5712 -1.9263 1.7803 O 0 0 -1.1992 0.7546 -3.3176 H 0 0 -4.9600 0.8126 1.9030 H 0 0 -5.6362 1.5683 -4.2021 H 0 0 -6.4430 1.5351 -2.6516 H 0 0 0.3609 0.4461 2.7429 H 0 0 -0.2972 -1.0677 0.1380 H 0 0 -2.6637 0.6744 2.6644 H 0 0 -1.6634 -1.3755 2.8418 H 0 0 2.1933 0.4925 1.1163 H 0 0 1.4189 2.0948 1.2287 H 0 0 3.1210 2.9210 -0.1190 H 0 0 4.4341 -0.8193 -3.4793 H 0 0 4.5834 0.4636 0.9687 H 0 0 4.4012 -3.2300 1.5928 H 0 0 -2.0336 -2.8415 1.1119 H 0 0 0.2180 -2.8001 1.5416 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 127 > 4.67472 > -10.68838 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7014 -2.8546 4.7590 N 0 0 -1.3599 -1.5511 4.6347 C 0 0 -1.7330 -3.6317 3.6387 C 0 0 -1.0325 -0.8690 3.5211 N 0 0 -1.4029 -3.0144 2.4217 C 0 0 -1.0717 -1.6659 2.4427 C 0 0 -1.3388 -3.5100 1.1421 N 0 0 -0.9748 -2.4877 0.3995 C 0 0 -0.7959 -1.3465 1.1407 N 0 0 -2.0754 -4.9690 3.7139 N 0 0 -4.6312 4.3242 6.3731 P 0 0 -3.2158 3.5524 6.3494 O 0 0 -2.8599 1.9878 6.1816 P 0 0 -1.2564 1.9098 6.3522 O 0 0 -0.0593 2.5348 5.4667 P 0 0 -0.0454 2.0078 1.5632 C 0 0 3 0 0 0 0.4232 0.6479 1.5255 O 0 0 -1.5371 1.8905 1.2942 C 0 0 3 0 0 0 -0.3949 -0.0695 0.5762 C 0 0 3 0 0 0 -1.5705 0.8371 0.2027 C 0 0 3 0 0 0 0.3340 2.6683 2.8812 C 0 0 -0.4137 2.1060 3.9503 O 0 0 -0.3537 4.1250 5.5076 O 0 0 1.3158 2.1475 5.9290 O 0 0 -3.4136 1.3241 7.5477 O 0 0 -3.3897 1.3589 4.9261 O 0 0 -4.2104 5.8853 6.3887 O 0 0 -5.5528 3.9245 7.4882 O 0 0 -5.2420 4.1202 4.8915 O 0 0 -1.3045 1.4405 -1.0625 O 0 0 -2.1261 3.1164 0.9171 O 0 0 -1.3489 -0.9814 5.5575 H 0 0 -0.8259 -2.5114 -0.6716 H 0 0 -2.3059 -5.3756 4.6101 H 0 0 -2.0985 -5.5437 2.8825 H 0 0 0.4595 2.5537 0.7553 H 0 0 -2.0680 1.5064 2.1719 H 0 0 0.2426 -0.2899 -0.2887 H 0 0 -2.5390 0.3324 0.1316 H 0 0 0.1219 3.7413 2.8387 H 0 0 1.3994 2.5209 3.0856 H 0 0 -1.2389 4.4488 5.2359 H 0 0 -3.1127 1.6889 8.4069 H 0 0 -3.6180 6.2214 5.6829 H 0 0 -5.6744 3.2680 4.6700 H 0 0 -1.2990 0.7299 -1.7265 H 0 0 -1.6827 3.4243 0.1084 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 128 > 4.67509 > -10.68801 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6445 2.6395 -2.3727 N 0 0 4.4163 2.3347 -2.8538 C 0 0 5.9834 2.2111 -1.1224 C 0 0 3.4280 1.6388 -2.2599 N 0 0 5.0202 1.4739 -0.4160 C 0 0 3.8022 1.2357 -1.0356 C 0 0 5.0404 0.9129 0.8379 N 0 0 3.8602 0.3478 0.9800 C 0 0 3.0731 0.5111 -0.1285 N 0 0 7.2245 2.5006 -0.5870 N 0 0 4.7894 -7.1377 2.7572 P 0 0 3.9660 -6.2297 1.7076 O 0 0 2.4954 -6.4084 1.0675 P 0 0 1.4990 -5.9470 2.2532 O 0 0 1.4181 -4.5804 3.1103 P 0 0 0.5454 -1.2369 1.2592 C 0 0 3 0 0 0 1.6065 -1.2766 0.2855 O 0 0 0.3584 0.2299 1.6086 C 0 0 3 0 0 0 1.7190 0.0237 -0.3270 C 0 0 3 0 0 0 0.6095 0.8882 0.2690 C 0 0 3 0 0 0 0.9158 -2.0965 2.4580 C 0 0 0.9771 -3.4549 2.0371 O 0 0 0.0936 -4.7892 4.0149 O 0 0 2.6593 -4.2631 3.8935 O 0 0 2.4019 -5.1940 0.0042 O 0 0 2.2050 -7.7649 0.4964 O 0 0 3.8607 -7.1535 4.0794 O 0 0 5.1639 -8.4958 2.2389 O 0 0 6.0453 -6.2166 3.1859 O 0 0 0.9639 2.2512 0.3899 O 0 0 -0.9531 0.4731 2.0819 O 0 0 4.2012 2.7011 -3.8514 H 0 0 3.5301 -0.1868 1.8596 H 0 0 7.4751 2.1761 0.3372 H 0 0 7.8861 3.0452 -1.1236 H 0 0 -0.3505 -1.6503 0.7780 H 0 0 1.0729 0.5758 2.3644 H 0 0 1.5745 -0.1056 -1.4054 H 0 0 -0.2904 0.8282 -0.3562 H 0 0 0.1681 -2.0063 3.2520 H 0 0 1.8974 -1.8142 2.8511 H 0 0 -0.7510 -5.0163 3.5709 H 0 0 2.8498 -5.2876 -0.8633 H 0 0 3.5813 -6.2988 4.4711 H 0 0 6.7588 -6.6110 3.7310 H 0 0 0.2388 2.7031 0.8535 H 0 0 -1.0496 1.4336 2.1976 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 129 > 4.73499 > -10.62811 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0917 3.8868 -5.0012 N 0 0 1.4324 2.5846 -5.1492 C 0 0 0.5543 4.2932 -3.8149 C 0 0 1.3197 1.5783 -4.2611 N 0 0 0.3936 3.3178 -2.8187 C 0 0 0.7907 2.0209 -3.1095 C 0 0 -0.1080 3.3934 -1.5425 N 0 0 -0.0188 2.1698 -1.0663 C 0 0 0.5179 1.2984 -1.9767 N 0 0 0.1866 5.6113 -3.6186 N 0 0 -2.5829 -0.6801 3.6228 P 0 0 -1.4257 -0.7292 4.7478 O 0 0 0.1183 -0.2579 4.7285 P 0 0 0.7194 -0.9408 3.3968 O 0 0 1.2197 -2.4437 3.0920 P 0 0 0.0278 -1.1385 0.1898 C 0 0 3 0 0 0 1.0900 -0.3728 -0.4238 O 0 0 -1.1307 -1.1314 -0.8039 C 0 0 3 0 0 0 0.7620 -0.1252 -1.8042 C 0 0 3 0 0 0 -0.4145 -1.0370 -2.1320 C 0 0 3 0 0 0 0.5763 -2.5219 0.5370 C 0 0 1.6048 -2.4143 1.5196 O 0 0 2.6665 -2.4986 3.8141 O 0 0 0.2803 -3.5379 3.5068 O 0 0 0.0293 1.3057 4.3258 O 0 0 0.8904 -0.5383 5.9838 O 0 0 -3.9093 -1.1269 4.4311 O 0 0 -2.6982 0.6170 2.8779 O 0 0 -2.2709 -1.9665 2.6963 O 0 0 -1.2590 -0.5510 -3.1549 O 0 0 -1.9468 -2.2826 -0.7193 O 0 0 1.8511 2.3179 -6.1136 H 0 0 -0.3287 1.8664 -0.0757 H 0 0 -0.2163 5.9078 -2.7398 H 0 0 0.3160 6.2833 -4.3628 H 0 0 -0.2613 -0.6139 1.1043 H 0 0 -1.7702 -0.2556 -0.6441 H 0 0 1.6393 -0.3763 -2.4104 H 0 0 -0.0608 -2.0314 -2.4314 H 0 0 -0.2079 -3.1867 0.9109 H 0 0 1.0315 -2.9913 -0.3415 H 0 0 2.7051 -2.6354 4.7847 H 0 0 -0.2196 1.9591 5.0137 H 0 0 -4.3635 -0.4671 4.9972 H 0 0 -2.8014 -2.1074 1.8834 H 0 0 -0.7221 -0.4685 -3.9615 H 0 0 -2.5854 -2.2414 -1.4517 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 130 > 4.7535 > -10.6096 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4431 5.0641 1.3743 N 0 0 1.7289 4.6814 1.1923 C 0 0 -0.5521 4.1851 1.0612 C 0 0 2.2012 3.5088 0.7275 N 0 0 -0.1645 2.9303 0.5662 C 0 0 1.1924 2.6737 0.4327 C 0 0 -0.9024 1.8445 0.1653 N 0 0 -0.0147 0.9457 -0.2025 C 0 0 1.2707 1.3957 -0.0579 N 0 0 -1.8804 4.5287 1.2295 N 0 0 -4.4305 -0.0032 2.0267 P 0 0 -3.5909 -1.1608 1.2791 O 0 0 -2.4205 -2.1390 1.8095 P 0 0 -1.9539 -2.9103 0.4696 O 0 0 -0.5967 -3.7064 0.1013 P 0 0 2.6685 -1.6596 -0.4958 C 0 0 3 0 0 0 2.4859 -0.5526 0.4066 O 0 0 2.2352 -1.1530 -1.8644 C 0 0 3 0 0 0 2.4926 0.6711 -0.3567 C 0 0 3 0 0 0 2.7168 0.2826 -1.8183 C 0 0 3 0 0 0 1.8928 -2.8703 0.0055 C 0 0 0.5164 -2.5377 0.1139 O 0 0 -0.2900 -4.5617 1.4389 O 0 0 -0.6729 -4.5098 -1.1637 O 0 0 -1.2017 -1.1232 2.1178 O 0 0 -2.8095 -3.0241 2.9564 O 0 0 -3.3316 1.1431 2.3262 O 0 0 -5.1939 -0.4723 3.2308 O 0 0 -5.3463 0.6449 0.8645 O 0 0 2.0353 1.1167 -2.7333 O 0 0 2.8394 -1.8846 -2.9159 O 0 0 2.4782 5.4196 1.4571 H 0 0 -0.2537 -0.0386 -0.5768 H 0 0 -2.1184 5.4427 1.5898 H 0 0 -2.6161 3.8760 0.9957 H 0 0 3.7368 -1.9116 -0.4988 H 0 0 1.1521 -1.1964 -2.0136 H 0 0 3.3327 1.2758 0.0018 H 0 0 3.7869 0.3321 -2.0557 H 0 0 2.2408 -3.1557 1.0032 H 0 0 2.0205 -3.7194 -0.6736 H 0 0 0.4508 -5.2045 1.4309 H 0 0 -0.3822 -1.4757 2.5255 H 0 0 -2.7926 1.4876 1.5826 H 0 0 -6.0353 1.2973 1.1127 H 0 0 2.1509 0.7334 -3.6195 H 0 0 3.8039 -1.8476 -2.7992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 131 > 4.79755 > -10.56555 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6550 0.0321 1.6086 N 0 0 2.3462 0.1745 1.2978 C 0 0 4.3340 -1.0376 1.1045 C 0 0 1.5721 -0.6173 0.5324 N 0 0 3.6153 -1.9251 0.2879 C 0 0 2.2734 -1.6557 0.0557 C 0 0 3.9995 -3.0707 -0.3650 N 0 0 2.9170 -3.4886 -0.9838 C 0 0 1.8415 -2.6666 -0.7599 N 0 0 5.6726 -1.2265 1.3926 N 0 0 -2.7192 5.2541 -0.0658 P 0 0 -2.7448 3.9068 0.8236 O 0 0 -1.9741 2.5018 0.6358 P 0 0 -2.5392 1.5685 1.8244 O 0 0 -1.9539 0.2283 2.5084 P 0 0 -1.5598 -2.0473 -0.6797 C 0 0 3 0 0 0 -0.4450 -2.8471 -0.2487 O 0 0 -0.9687 -1.0368 -1.6487 C 0 0 3 0 0 0 0.5213 -2.8778 -1.3184 C 0 0 3 0 0 0 0.0511 -1.8842 -2.3830 C 0 0 3 0 0 0 -2.2722 -1.4540 0.5279 C 0 0 -1.3789 -0.6327 1.2668 O 0 0 -0.6080 0.7485 3.2395 O 0 0 -2.9069 -0.4992 3.4108 O 0 0 -2.6531 1.8752 -0.6904 O 0 0 -0.4789 2.6166 0.5787 O 0 0 -3.7677 6.2174 0.7000 O 0 0 -1.3601 5.8521 -0.2774 O 0 0 -3.5109 4.8416 -1.4127 O 0 0 1.0963 -1.1050 -2.9322 O 0 0 -1.9417 -0.5392 -2.5491 O 0 0 1.8573 1.0441 1.7227 H 0 0 2.8518 -4.3720 -1.6046 H 0 0 6.1540 -0.5668 1.9885 H 0 0 6.1741 -2.0202 1.0180 H 0 0 -2.2647 -2.7089 -1.2001 H 0 0 -0.4879 -0.1870 -1.1537 H 0 0 0.5025 -3.8930 -1.7321 H 0 0 -0.4256 -2.4259 -3.2098 H 0 0 -2.6100 -2.2569 1.1916 H 0 0 -3.1393 -0.8630 0.2171 H 0 0 -0.6867 1.2163 4.0979 H 0 0 -3.6288 1.7775 -0.7203 H 0 0 -3.8555 7.1491 0.4065 H 0 0 -3.0447 4.3088 -2.0915 H 0 0 0.6901 -0.4474 -3.5223 H 0 0 -2.6088 -0.0631 -2.0264 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 132 > 4.7989 > -10.5642 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9595 5.9185 1.3762 N 0 0 2.5007 4.9675 2.1740 C 0 0 1.3199 5.5300 0.2352 C 0 0 2.5052 3.6309 2.0077 N 0 0 1.2695 4.1530 -0.0325 C 0 0 1.8663 3.2923 0.8769 C 0 0 0.7183 3.4466 -1.0739 N 0 0 0.9751 2.1839 -0.8057 C 0 0 1.6644 2.0355 0.3682 N 0 0 0.7518 6.4635 -0.6115 N 0 0 -5.6650 -2.1492 -0.8989 P 0 0 -4.4382 -1.7832 0.0834 O 0 0 -3.5686 -2.6822 1.1025 P 0 0 -2.6249 -3.5905 0.1585 O 0 0 -1.5772 -3.1924 -1.0048 P 0 0 1.6998 -1.3226 0.0649 C 0 0 3 0 0 0 1.0995 -0.2111 0.7574 O 0 0 2.9482 -0.7689 -0.6006 C 0 0 3 0 0 0 2.1096 0.7943 0.9775 C 0 0 3 0 0 0 3.4205 0.2249 0.4386 C 0 0 3 0 0 0 0.7044 -1.9126 -0.9219 C 0 0 -0.3763 -2.4788 -0.1888 O 0 0 -0.9446 -4.6173 -1.4344 O 0 0 -2.1508 -2.3884 -2.1346 O 0 0 -2.5447 -1.6178 1.7612 O 0 0 -4.3781 -3.4566 2.1016 O 0 0 -5.1495 -3.4468 -1.7126 O 0 0 -6.1202 -1.0095 -1.7631 O 0 0 -6.8093 -2.7423 0.0753 O 0 0 4.2816 1.2082 -0.0991 O 0 0 3.8986 -1.7929 -0.8258 O 0 0 2.9969 5.3332 3.0665 H 0 0 0.6851 1.3466 -1.4247 H 0 0 0.2751 6.1715 -1.4539 H 0 0 0.8129 7.4471 -0.3855 H 0 0 1.9520 -2.0767 0.8218 H 0 0 2.7314 -0.2764 -1.5556 H 0 0 2.1745 0.9669 2.0576 H 0 0 3.9612 -0.2946 1.2398 H 0 0 1.1709 -2.6962 -1.5271 H 0 0 0.3004 -1.1375 -1.5808 H 0 0 -1.4679 -5.2130 -2.0118 H 0 0 -1.9804 -1.0745 1.1709 H 0 0 -4.8405 -4.2303 -1.2098 H 0 0 -7.7033 -2.9103 -0.2914 H 0 0 5.0496 0.7498 -0.4800 H 0 0 4.7073 -1.3724 -1.1640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 133 > 4.81238 > -10.55072 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3160 3.2480 -5.0588 N 0 0 1.1290 2.6124 -4.9149 C 0 0 3.3879 2.8052 -4.3397 C 0 0 0.8278 1.5573 -4.1336 N 0 0 3.1786 1.7077 -3.4899 C 0 0 1.9070 1.1556 -3.4443 C 0 0 4.0273 1.0322 -2.6460 N 0 0 3.2890 0.0902 -2.0985 C 0 0 1.9961 0.1239 -2.5481 N 0 0 4.6205 3.4205 -4.4544 N 0 0 0.3513 2.8868 0.4786 P 0 0 0.0491 1.4006 1.0284 O 0 0 0.6609 0.5752 2.2733 P 0 0 -0.1241 -0.8334 2.1955 O 0 0 0.2854 -2.3399 2.6099 P 0 0 0.3038 -2.3329 -0.5703 C 0 0 3 0 0 0 1.0632 -1.1241 -0.7797 O 0 0 -0.0302 -2.9000 -1.9572 C 0 0 3 0 0 0 0.9110 -0.7463 -2.1537 C 0 0 3 0 0 0 0.7966 -2.0606 -2.9150 C 0 0 3 0 0 0 1.1336 -3.2833 0.2884 C 0 0 1.4538 -2.7211 1.5590 O 0 0 1.0860 -2.1333 4.0000 O 0 0 -0.8630 -3.3029 2.6888 O 0 0 2.1569 0.2121 1.7792 O 0 0 0.5851 1.2631 3.6041 O 0 0 -0.3411 2.9247 -0.9803 O 0 0 -0.0824 3.9870 1.4029 O 0 0 1.9325 2.8685 0.1478 O 0 0 2.0657 -2.6767 -3.1040 O 0 0 -1.4094 -2.6690 -2.2365 O 0 0 0.3123 3.0070 -5.5096 H 0 0 3.6374 -0.6357 -1.3766 H 0 0 4.7312 4.2063 -5.0807 H 0 0 5.4130 3.0904 -3.9203 H 0 0 -0.6093 -2.0450 -0.0389 H 0 0 0.1601 -3.9746 -2.0422 H 0 0 -0.0220 -0.1720 -2.2216 H 0 0 0.3349 -1.9223 -3.8973 H 0 0 2.0879 -3.5082 -0.1970 H 0 0 0.6048 -4.2282 0.4486 H 0 0 1.3569 -2.9247 4.5123 H 0 0 2.8483 0.9070 1.8129 H 0 0 -0.3850 3.7776 -1.4627 H 0 0 2.2855 2.1723 -0.4448 H 0 0 2.5120 -2.7339 -2.2430 H 0 0 -1.9260 -3.1857 -1.5946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 134 > 4.83401 > -10.52909 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8840 -2.8569 4.4946 N 0 0 -0.3718 -1.6153 4.3262 C 0 0 -1.3458 -3.5282 3.4005 C 0 0 -0.2409 -0.9063 3.1892 N 0 0 -1.2563 -2.8725 2.1624 C 0 0 -0.7056 -1.5985 2.1385 C 0 0 -1.6275 -3.2635 0.8986 N 0 0 -1.3124 -2.2496 0.1224 C 0 0 -0.7463 -1.2168 0.8247 N 0 0 -1.8767 -4.7990 3.5204 N 0 0 -2.0316 4.6476 6.9579 P 0 0 -2.3230 3.7994 5.6188 O 0 0 -2.1545 2.2369 5.2580 P 0 0 -0.5890 1.9205 5.4761 O 0 0 0.7419 2.3907 4.6956 P 0 0 1.1008 1.8190 0.8029 C 0 0 3 0 0 0 0.9887 0.3767 0.7529 O 0 0 -0.2461 2.3868 0.3523 C 0 0 3 0 0 0 -0.3066 0.0337 0.2359 C 0 0 3 0 0 0 -1.1989 1.2224 0.5473 C 0 0 3 0 0 0 1.5240 2.2287 2.2108 C 0 0 0.4858 1.9858 3.1510 O 0 0 0.6365 4.0046 4.6918 O 0 0 2.0150 1.8571 5.2871 O 0 0 -2.8625 1.4719 6.4939 O 0 0 -2.6887 1.8487 3.9108 O 0 0 -2.3512 6.1706 6.5183 O 0 0 -0.6652 4.4571 7.5492 O 0 0 -3.2481 4.2910 7.9588 O 0 0 -2.3246 1.3010 -0.3025 O 0 0 -0.1612 2.7448 -1.0284 O 0 0 -0.0196 -1.1281 5.2289 H 0 0 -1.4700 -2.2063 -0.9469 H 0 0 -1.9227 -5.2376 4.4302 H 0 0 -2.2177 -5.2947 2.7080 H 0 0 1.9017 2.0953 0.1072 H 0 0 -0.5514 3.2874 0.8927 H 0 0 -0.2101 -0.1322 -0.8443 H 0 0 -1.5444 1.1992 1.5853 H 0 0 1.7698 3.2955 2.2302 H 0 0 2.4044 1.6549 2.5188 H 0 0 -0.1736 4.4256 4.3334 H 0 0 -2.5414 1.6436 7.4043 H 0 0 -3.2290 6.3765 6.1319 H 0 0 -3.2027 3.4686 8.4911 H 0 0 -2.8587 0.5020 -0.1552 H 0 0 0.1133 1.9629 -1.5359 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 135 > 4.84274 > -10.52036 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8300 -3.7124 -1.3707 N 0 0 -1.8722 -3.2443 -0.5369 C 0 0 -3.7193 -2.8282 -1.9070 C 0 0 -1.6512 -1.9785 -0.1352 N 0 0 -3.5738 -1.4780 -1.5503 C 0 0 -2.5435 -1.1395 -0.6830 C 0 0 -4.2912 -0.3629 -1.9091 N 0 0 -3.7125 0.6331 -1.2746 C 0 0 -2.6454 0.2158 -0.5197 N 0 0 -4.7177 -3.2576 -2.7616 N 0 0 2.6113 0.5192 -2.6167 P 0 0 2.8635 1.7041 -1.5532 O 0 0 4.1678 2.1773 -0.7301 P 0 0 4.4290 1.0067 0.3529 O 0 0 3.5284 0.5453 1.6136 P 0 0 0.0210 0.6011 1.6212 C 0 0 3 0 0 0 -0.4591 0.6538 0.2646 O 0 0 -1.2157 0.3157 2.4526 C 0 0 3 0 0 0 -1.8292 1.1018 0.2929 C 0 0 3 0 0 0 -2.2616 1.1670 1.7583 C 0 0 3 0 0 0 1.0997 -0.4635 1.7483 C 0 0 2.2046 -0.0841 0.9385 O 0 0 4.3185 -0.7439 2.1862 O 0 0 3.2834 1.6270 2.6256 O 0 0 5.3810 1.9986 -1.7834 O 0 0 4.0609 3.5525 -0.1372 O 0 0 3.0222 -0.8284 -1.8245 O 0 0 3.3128 0.6906 -3.9327 O 0 0 1.0036 0.4039 -2.7299 O 0 0 -2.1648 2.5180 2.2069 O 0 0 -1.0296 0.6456 3.8121 O 0 0 -1.1926 -3.9905 -0.1398 H 0 0 -4.0189 1.6695 -1.3211 H 0 0 -4.7924 -4.2395 -2.9903 H 0 0 -5.3781 -2.6010 -3.1552 H 0 0 0.4490 1.5836 1.8587 H 0 0 -1.4905 -0.7431 2.3795 H 0 0 -1.8516 2.0877 -0.1870 H 0 0 -3.2830 0.8260 1.9538 H 0 0 0.7463 -1.4286 1.3732 H 0 0 1.4184 -0.5909 2.7880 H 0 0 4.5309 -1.4801 1.5740 H 0 0 5.5168 1.1236 -2.2054 H 0 0 2.5812 -1.0290 -0.9718 H 0 0 0.5198 1.0452 -3.2926 H 0 0 -2.8237 3.0351 1.7126 H 0 0 -1.8868 0.5393 4.2583 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 136 > 4.86173 > -10.50137 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3425 -1.1445 4.0473 N 0 0 -1.3841 -2.2156 3.2205 C 0 0 -0.3870 -0.1937 3.8386 C 0 0 -0.5911 -2.4994 2.1699 N 0 0 0.4947 -0.3972 2.7660 C 0 0 0.3297 -1.5389 1.9958 C 0 0 1.5474 0.3503 2.3004 N 0 0 2.0112 -0.3191 1.2668 C 0 0 1.2904 -1.4581 1.0197 N 0 0 -0.3034 0.9182 4.6555 N 0 0 -2.6304 4.2888 -1.2296 P 0 0 -2.5545 2.6903 -1.0359 O 0 0 -1.6717 1.7549 -0.0631 P 0 0 -0.1430 2.1583 -0.3744 O 0 0 0.8345 1.8839 -1.6276 P 0 0 2.0897 -1.8014 -2.2581 C 0 0 3 0 0 0 2.5675 -1.9622 -0.9086 O 0 0 0.8463 -2.6708 -2.3462 C 0 0 3 0 0 0 1.4920 -2.4174 -0.0617 C 0 0 3 0 0 0 0.2627 -2.5938 -0.9524 C 0 0 3 0 0 0 1.9262 -0.3093 -2.5596 C 0 0 0.9428 0.2745 -1.7164 O 0 0 -0.0601 2.2794 -2.9150 O 0 0 2.1465 2.6097 -1.5397 O 0 0 -1.9251 2.3717 1.4095 O 0 0 -1.9704 0.2887 -0.1728 O 0 0 -3.6811 4.4743 -2.4447 O 0 0 -1.3107 4.9668 -1.4562 O 0 0 -3.4510 4.8329 0.0509 O 0 0 -0.4506 -3.7800 -0.6336 O 0 0 -0.0689 -2.2589 -3.3422 O 0 0 -2.1617 -2.9410 3.4339 H 0 0 2.8545 -0.0131 0.6627 H 0 0 -0.9583 1.0288 5.4175 H 0 0 0.4052 1.6218 4.4979 H 0 0 2.8623 -2.1911 -2.9309 H 0 0 1.1339 -3.7041 -2.5751 H 0 0 1.8105 -3.3517 0.4149 H 0 0 -0.4466 -1.7666 -0.8638 H 0 0 1.6349 -0.1501 -3.6025 H 0 0 2.8800 0.1984 -2.3809 H 0 0 -0.9390 1.8591 -3.0289 H 0 0 -1.7161 3.3158 1.5718 H 0 0 -4.5725 4.0728 -2.3649 H 0 0 -2.9774 4.9708 0.8983 H 0 0 0.1654 -4.5301 -0.6895 H 0 0 -0.4203 -1.3870 -3.0947 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 137 > 4.90972 > -10.45338 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6142 3.2294 -3.6987 N 0 0 1.3226 2.7337 -2.4737 C 0 0 0.8733 2.8138 -4.7657 C 0 0 0.3668 1.8500 -2.1293 N 0 0 -0.1531 1.8905 -4.5118 C 0 0 -0.3408 1.4668 -3.2030 C 0 0 -1.0609 1.2914 -5.3506 N 0 0 -1.7879 0.5215 -4.5707 C 0 0 -1.3904 0.5891 -3.2590 N 0 0 1.1316 3.2914 -6.0370 N 0 0 4.1869 -3.1155 2.1456 P 0 0 3.8169 -2.1022 3.3466 O 0 0 2.7630 -0.8822 3.4181 P 0 0 1.3172 -1.5821 3.2670 O 0 0 -0.1756 -0.9785 3.3838 P 0 0 -1.3027 -0.3782 0.0298 C 0 0 3 0 0 0 -0.9923 -0.7065 -1.3339 O 0 0 -2.1261 0.8987 -0.0331 C 0 0 3 0 0 0 -2.0192 -0.1454 -2.1769 C 0 0 3 0 0 0 -2.9604 0.6535 -1.2731 C 0 0 3 0 0 0 -0.0203 -0.2615 0.8411 C 0 0 -0.3100 0.0952 2.1833 O 0 0 -1.1184 -2.2145 2.9380 O 0 0 -0.5044 -0.4256 4.7412 O 0 0 2.8116 -0.4401 4.9724 O 0 0 3.0290 0.2307 2.4467 O 0 0 4.8908 -2.1579 1.0494 O 0 0 3.0421 -3.9320 1.6235 O 0 0 5.4243 -3.9659 2.7430 O 0 0 -3.4165 1.8562 -1.8605 O 0 0 -2.9347 1.0429 1.1200 O 0 0 1.9432 3.0993 -1.6625 H 0 0 -2.6098 -0.1019 -4.8964 H 0 0 1.8764 3.9601 -6.1788 H 0 0 0.5790 2.9844 -6.8261 H 0 0 -1.9134 -1.1903 0.4453 H 0 0 -1.5048 1.7946 -0.1366 H 0 0 -2.5592 -0.9857 -2.6297 H 0 0 -3.8415 0.0489 -1.0243 H 0 0 0.5439 -1.1992 0.7957 H 0 0 0.6345 0.5073 0.4181 H 0 0 -0.9419 -2.6703 2.0880 H 0 0 2.6542 -1.1191 5.6624 H 0 0 5.1410 -2.5382 0.1806 H 0 0 5.2395 -4.6858 3.3833 H 0 0 -3.9414 2.3290 -1.1928 H 0 0 -3.5065 1.8164 0.9798 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 138 > 4.97225 > -10.39085 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9538 3.8107 -1.6124 N 0 0 0.9946 2.9021 -1.3174 C 0 0 3.2621 3.4539 -1.4625 C 0 0 1.1396 1.6386 -0.8755 N 0 0 3.5223 2.1526 -1.0052 C 0 0 2.4382 1.3283 -0.7383 C 0 0 4.7030 1.4942 -0.7580 N 0 0 4.3462 0.2945 -0.3527 C 0 0 2.9840 0.1447 -0.3197 N 0 0 4.2774 4.3453 -1.7542 N 0 0 -3.0826 2.1402 0.7856 P 0 0 -4.1328 1.0453 0.2371 O 0 0 -4.6879 -0.3393 0.8518 P 0 0 -3.3705 -1.2681 0.9700 O 0 0 -3.1799 -2.7447 1.5984 P 0 0 0.0814 -1.6904 0.4597 C 0 0 3 0 0 0 1.1016 -0.7386 0.8148 O 0 0 0.7770 -2.7809 -0.3527 C 0 0 3 0 0 0 2.3011 -1.0656 0.0836 C 0 0 3 0 0 0 1.8851 -2.0081 -1.0429 C 0 0 3 0 0 0 -0.5949 -2.2064 1.7225 C 0 0 -1.6239 -3.1197 1.3780 O 0 0 -3.3173 -2.5103 3.1930 O 0 0 -4.1334 -3.7692 1.0531 O 0 0 -5.0267 0.0307 2.3886 O 0 0 -5.8213 -0.9616 0.0904 O 0 0 -2.9156 3.1506 -0.4657 O 0 0 -3.4687 2.8054 2.0736 O 0 0 -1.6728 1.3537 0.8140 O 0 0 1.3770 -1.3017 -2.1710 O 0 0 -0.0867 -3.4219 -1.2676 O 0 0 -0.0269 3.2387 -1.4569 H 0 0 5.0239 -0.5004 -0.0721 H 0 0 4.0495 5.2736 -2.0835 H 0 0 5.2466 4.0785 -1.6449 H 0 0 -0.6673 -1.1795 -0.1583 H 0 0 1.2186 -3.5373 0.3081 H 0 0 2.9528 -1.5910 0.7936 H 0 0 2.7020 -2.6445 -1.3943 H 0 0 0.1261 -2.7233 2.3652 H 0 0 -0.9875 -1.3718 2.3126 H 0 0 -2.7530 -1.8400 3.6328 H 0 0 -5.8595 0.5091 2.5876 H 0 0 -2.3983 3.9747 -0.3424 H 0 0 -1.4798 0.7571 1.5674 H 0 0 0.6828 -0.6914 -1.8719 H 0 0 -0.8163 -3.8120 -0.7567 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 139 > 4.98984 > -10.37326 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.4832 -1.2895 0.0166 N 0 0 4.9364 -2.4568 -0.3981 C 0 0 4.6526 -0.2747 0.3947 C 0 0 3.6349 -2.7886 -0.4982 N 0 0 3.2721 -0.5181 0.3246 C 0 0 2.8548 -1.7650 -0.1170 C 0 0 2.1901 0.2763 0.6181 N 0 0 1.1377 -0.4694 0.3568 C 0 0 1.4856 -1.7167 -0.0864 N 0 0 5.1626 0.9366 0.8224 N 0 0 -1.6249 5.3552 0.1343 P 0 0 -2.2992 4.0145 0.7271 O 0 0 -1.7035 2.5301 0.9465 P 0 0 -2.9907 1.6918 1.4389 O 0 0 -3.2119 0.1361 1.8019 P 0 0 -1.7410 -2.7646 -0.3375 C 0 0 3 0 0 0 -0.5298 -2.8006 0.4394 O 0 0 -1.3538 -2.1026 -1.6503 C 0 0 3 0 0 0 0.5913 -2.7933 -0.4693 C 0 0 3 0 0 0 0.0147 -2.7079 -1.8838 C 0 0 3 0 0 0 -2.8463 -2.0749 0.4507 C 0 0 -2.6014 -0.6774 0.5460 O 0 0 -2.1443 -0.1349 2.9865 O 0 0 -4.6293 -0.2114 2.1566 O 0 0 -1.4635 1.9964 -0.5604 O 0 0 -0.5101 2.4459 1.8513 O 0 0 -0.5163 5.7513 1.2413 O 0 0 -1.0959 5.2169 -1.2635 O 0 0 -2.7607 6.4904 0.3109 O 0 0 0.7845 -1.9307 -2.7796 O 0 0 -2.2477 -2.4379 -2.6940 O 0 0 5.6427 -3.2265 -0.6896 H 0 0 0.1102 -0.1566 0.4701 H 0 0 6.1633 1.0745 0.8547 H 0 0 4.5447 1.6868 1.1006 H 0 0 -2.0464 -3.8059 -0.5058 H 0 0 -1.2832 -1.0114 -1.5874 H 0 0 1.1328 -3.7355 -0.3298 H 0 0 -0.0902 -3.7112 -2.3160 H 0 0 -3.8109 -2.2096 -0.0481 H 0 0 -2.9066 -2.4988 1.4590 H 0 0 -1.2005 0.0834 2.8327 H 0 0 -0.6756 2.3088 -1.0541 H 0 0 -0.7959 5.8550 2.1757 H 0 0 -2.6168 7.3730 -0.0922 H 0 0 1.6602 -2.3479 -2.8490 H 0 0 -3.1181 -2.0724 -2.4611 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 140 > 5.00005 > -10.36305 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6269 -0.5537 1.7030 N 0 0 4.1892 -1.8242 1.5374 C 0 0 4.0130 0.4466 1.0074 C 0 0 3.1918 -2.2760 0.7530 N 0 0 2.9572 0.0797 0.1587 C 0 0 2.6154 -1.2622 0.0878 C 0 0 2.1472 0.8246 -0.6589 N 0 0 1.3262 -0.0439 -1.2112 C 0 0 1.5598 -1.3246 -0.7915 N 0 0 4.4217 1.7598 1.1442 N 0 0 -1.1446 3.4692 -1.1630 P 0 0 -1.0144 3.1661 0.4157 O 0 0 -2.1170 2.6997 1.4997 P 0 0 -2.4189 1.1707 1.0862 O 0 0 -3.4033 0.0577 1.7189 P 0 0 -1.2248 -2.6500 -0.0493 C 0 0 3 0 0 0 0.1740 -2.9866 0.0559 O 0 0 -1.4351 -1.9985 -1.4158 C 0 0 3 0 0 0 0.8519 -2.5459 -1.1381 C 0 0 3 0 0 0 -0.2470 -2.5208 -2.1940 C 0 0 3 0 0 0 -1.5876 -1.7386 1.1150 C 0 0 -2.9403 -1.3214 1.0093 O 0 0 -2.8844 -0.0899 3.2438 O 0 0 -4.8635 0.3771 1.5856 O 0 0 -1.2524 2.5619 2.8587 O 0 0 -3.3192 3.5909 1.5997 O 0 0 0.3887 3.6650 -1.6367 O 0 0 -2.0468 4.6164 -1.5137 O 0 0 -1.5650 2.0597 -1.8298 O 0 0 0.0704 -1.7655 -3.3411 O 0 0 -2.6487 -2.4210 -2.0147 O 0 0 4.7132 -2.5775 2.1154 H 0 0 0.5496 0.2213 -1.9126 H 0 0 5.1863 1.9826 1.7667 H 0 0 3.9640 2.4994 0.6288 H 0 0 -1.8042 -3.5780 0.0257 H 0 0 -1.4458 -0.9050 -1.3741 H 0 0 1.6216 -3.2788 -1.4066 H 0 0 -0.4552 -3.5465 -2.5268 H 0 0 -0.9172 -0.8723 1.1431 H 0 0 -1.4538 -2.2698 2.0639 H 0 0 -3.4060 -0.6364 3.8692 H 0 0 -1.7180 2.3630 3.6987 H 0 0 1.0398 2.9585 -1.4393 H 0 0 -2.5014 1.7717 -1.7821 H 0 0 -0.7273 -1.7260 -3.8958 H 0 0 -3.3735 -2.1467 -1.4272 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 141 > 5.00262 > -10.36048 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.5436 -2.4589 -1.3600 N 0 0 -5.7101 -1.1669 -0.9903 C 0 0 -4.2924 -3.0006 -1.3049 C 0 0 -4.7854 -0.2897 -0.5548 N 0 0 -3.2534 -2.1662 -0.8642 C 0 0 -3.5716 -0.8614 -0.5182 C 0 0 -1.9099 -2.3956 -0.6925 N 0 0 -1.4214 -1.2571 -0.2474 C 0 0 -2.3864 -0.2944 -0.1270 N 0 0 -4.0738 -4.3166 -1.6671 N 0 0 3.9630 1.2124 -3.2548 P 0 0 5.0472 1.1410 -2.0629 O 0 0 5.1060 0.2563 -0.7146 P 0 0 3.6691 0.4769 -0.0187 O 0 0 3.0366 -0.0932 1.3505 P 0 0 -0.3195 1.9688 1.3575 C 0 0 3 0 0 0 -0.8711 1.5073 0.1103 O 0 0 -1.0921 1.2115 2.4247 C 0 0 3 0 0 0 -2.2277 1.0704 0.3492 C 0 0 3 0 0 0 -2.4938 1.2188 1.8470 C 0 0 3 0 0 0 1.1880 1.7566 1.3783 C 0 0 1.4886 0.3682 1.3162 O 0 0 2.9491 -1.6872 1.0928 O 0 0 3.7842 0.2910 2.5944 O 0 0 5.0419 -1.2670 -1.2521 O 0 0 6.2816 0.5535 0.1702 O 0 0 2.6530 1.8492 -2.5521 O 0 0 3.7099 -0.0873 -3.9617 O 0 0 4.4837 2.4040 -4.2131 O 0 0 -3.1119 2.4825 2.0830 O 0 0 -1.0000 1.8338 3.6880 O 0 0 -6.7252 -0.7900 -1.0534 H 0 0 -0.3841 -1.0840 0.0011 H 0 0 -4.8504 -4.8867 -1.9736 H 0 0 -3.1454 -4.7149 -1.6260 H 0 0 -0.5116 3.0473 1.4288 H 0 0 -0.7376 0.1779 2.5116 H 0 0 -2.8824 1.7039 -0.2602 H 0 0 -3.1366 0.4481 2.2832 H 0 0 1.6207 2.1725 2.2938 H 0 0 1.6462 2.2441 0.5116 H 0 0 2.4751 -2.0125 0.2981 H 0 0 4.3014 -1.5324 -1.8379 H 0 0 2.7380 2.7051 -2.0804 H 0 0 5.2074 2.2192 -4.8486 H 0 0 -3.9866 2.4609 1.6584 H 0 0 -1.6119 1.3714 4.2857 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 142 > 5.01441 > -10.34869 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8644 1.5564 -2.4158 N 0 0 0.6773 0.9502 -2.1835 C 0 0 3.0007 0.9728 -1.9381 C 0 0 0.4331 -0.1947 -1.5191 N 0 0 2.8537 -0.2295 -1.2286 C 0 0 1.5719 -0.7360 -1.0628 C 0 0 3.7796 -1.0500 -0.6321 N 0 0 3.0778 -2.0324 -0.1106 C 0 0 1.7329 -1.8868 -0.3392 N 0 0 4.2375 1.5520 -2.1510 N 0 0 -0.3549 3.5548 3.9171 P 0 0 -1.3632 2.7940 2.9147 O 0 0 -1.1153 2.0284 1.5162 P 0 0 -2.5891 1.5801 1.0355 O 0 0 -3.1193 0.9939 -0.3723 P 0 0 -1.5911 -2.5625 0.3137 C 0 0 3 0 0 0 -0.3293 -2.0497 0.7725 O 0 0 -1.3159 -3.0844 -1.0865 C 0 0 3 0 0 0 0.7189 -2.8071 0.1349 C 0 0 3 0 0 0 0.0543 -3.7079 -0.9101 C 0 0 3 0 0 0 -2.6635 -1.4851 0.4156 C 0 0 -2.4233 -0.4550 -0.5337 O 0 0 -4.6791 0.6737 -0.0866 O 0 0 -2.8946 1.9151 -1.5371 O 0 0 -0.7281 3.2194 0.4939 O 0 0 -0.1094 0.9174 1.5850 O 0 0 0.4176 4.6381 3.0008 O 0 0 -1.0238 4.1471 5.1245 O 0 0 0.7872 2.4680 4.2704 O 0 0 0.7476 -3.7821 -2.1406 O 0 0 -2.2860 -4.0410 -1.4709 O 0 0 -0.1925 1.4560 -2.5877 H 0 0 3.4851 -2.8692 0.4406 H 0 0 4.3014 2.4187 -2.6673 H 0 0 5.0787 1.1174 -1.7966 H 0 0 -1.8729 -3.3850 0.9845 H 0 0 -1.2924 -2.2942 -1.8436 H 0 0 1.1818 -3.4262 0.9128 H 0 0 -0.0464 -4.7297 -0.5231 H 0 0 -3.6490 -1.9143 0.2101 H 0 0 -2.6646 -1.0522 1.4212 H 0 0 -4.9212 0.1166 0.6833 H 0 0 -1.3398 3.9803 0.4000 H 0 0 0.8937 4.3299 2.2006 H 0 0 1.2809 2.0426 3.5373 H 0 0 1.6266 -4.1558 -1.9582 H 0 0 -1.9962 -4.4248 -2.3161 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 143 > 5.01503 > -10.34807 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 -3.0285 -2.2345 N 0 0 -0.4650 -2.1426 -1.7117 C 0 0 -2.6629 -2.9125 -1.9063 C 0 0 -0.7030 -1.1156 -0.8748 N 0 0 -3.0178 -1.8660 -1.0399 C 0 0 -2.0093 -1.0306 -0.5773 C 0 0 -4.2358 -1.4843 -0.5328 N 0 0 -3.9776 -0.4367 0.2186 C 0 0 -2.6414 -0.1210 0.2278 N 0 0 -3.5997 -3.7924 -2.4158 N 0 0 2.0080 1.7205 -2.3541 P 0 0 2.4089 0.2282 -1.8961 O 0 0 3.8251 -0.4607 -1.5468 P 0 0 4.2801 0.1918 -0.1455 O 0 0 3.5980 0.3244 1.3091 P 0 0 0.0158 1.6688 1.7677 C 0 0 3 0 0 0 -0.7090 1.2111 0.6050 O 0 0 -1.0070 1.8109 2.8940 C 0 0 3 0 0 0 -2.0837 0.9986 0.9618 C 0 0 3 0 0 0 -2.1178 0.8672 2.4812 C 0 0 3 0 0 0 1.1085 0.6489 2.0772 C 0 0 2.0462 0.6535 1.0072 O 0 0 3.5837 -1.1883 1.8789 O 0 0 4.2804 1.3106 2.2130 O 0 0 3.4101 -1.9769 -1.1725 O 0 0 4.8463 -0.3584 -2.6425 O 0 0 2.7427 2.6784 -1.2786 O 0 0 0.5317 1.9609 -2.4788 O 0 0 2.8414 1.9778 -3.7137 O 0 0 -1.7897 -0.4570 2.8841 O 0 0 -1.4981 3.1492 2.8883 O 0 0 0.5687 -2.2793 -2.0097 H 0 0 -4.7097 0.1292 0.7788 H 0 0 -3.3030 -4.5315 -3.0379 H 0 0 -4.5773 -3.7027 -2.1745 H 0 0 0.4699 2.6301 1.5003 H 0 0 -0.5802 1.6055 3.8804 H 0 0 -2.6315 1.8921 0.6367 H 0 0 -3.1014 1.1236 2.8869 H 0 0 0.7115 -0.3671 2.1498 H 0 0 1.6156 0.9041 3.0137 H 0 0 3.1443 -1.8969 1.3652 H 0 0 2.6677 -2.1245 -0.5503 H 0 0 3.7095 2.5848 -1.1422 H 0 0 2.5074 1.5931 -4.5519 H 0 0 -1.7632 -0.4654 3.8562 H 0 0 -2.1825 3.2089 3.5764 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 144 > 5.02085 > -10.34225 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.7386 -1.3945 -4.3197 N 0 0 5.7273 -0.5431 -4.6133 C 0 0 6.6679 -2.1233 -3.1683 C 0 0 4.6072 -0.2908 -3.9091 N 0 0 5.5365 -1.9339 -2.3599 C 0 0 4.5793 -1.0251 -2.7861 C 0 0 5.1641 -2.5021 -1.1655 N 0 0 4.0039 -1.9540 -0.8724 C 0 0 3.6093 -1.0474 -1.8194 N 0 0 7.6739 -3.0071 -2.8261 N 0 0 -7.1116 -1.5730 0.7316 P 0 0 -5.6500 -1.5902 1.4135 O 0 0 -4.2479 -0.9173 0.9788 P 0 0 -3.2144 -1.4695 2.0897 O 0 0 -1.6274 -1.2411 2.2819 P 0 0 0.5948 -0.1600 -0.3136 C 0 0 3 0 0 0 2.0135 0.0557 -0.4776 O 0 0 0.0321 -0.3723 -1.7166 C 0 0 3 0 0 0 2.3831 -0.2705 -1.8308 C 0 0 3 0 0 0 1.2018 -1.0164 -2.4322 C 0 0 3 0 0 0 0.3957 -1.3554 0.6138 C 0 0 -0.9901 -1.5691 0.8338 O 0 0 -1.4945 0.3653 2.4172 O 0 0 -1.0316 -2.0102 3.4256 O 0 0 -3.8389 -1.7341 -0.3550 O 0 0 -4.2848 0.5741 0.8220 O 0 0 -6.8555 -2.1342 -0.7630 O 0 0 -8.1675 -2.3217 1.4918 O 0 0 -7.4460 -0.0109 0.4915 O 0 0 1.1429 -0.8656 -3.8363 O 0 0 -0.2414 0.9011 -2.3013 O 0 0 5.8358 0.0091 -5.5406 H 0 0 3.4134 -2.1784 0.0051 H 0 0 7.6194 -3.5455 -1.9722 H 0 0 8.4732 -3.1151 -3.4354 H 0 0 0.1708 0.7390 0.1472 H 0 0 -0.8839 -0.9666 -1.7659 H 0 0 2.5920 0.6692 -2.3561 H 0 0 1.2486 -2.0868 -2.1980 H 0 0 0.8194 -2.2696 0.1860 H 0 0 0.9184 -1.1897 1.5631 H 0 0 -1.8790 0.9330 1.7159 H 0 0 -3.0438 -1.4541 -0.8561 H 0 0 -6.1856 -1.6919 -1.3267 H 0 0 -7.7755 0.5245 1.2443 H 0 0 0.3058 -1.2587 -4.1366 H 0 0 -0.9672 1.3033 -1.7941 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 145 > 5.02996 > -10.33314 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7401 -4.2133 2.4635 N 0 0 -2.3401 -3.3876 1.5735 C 0 0 -0.6233 -3.7760 3.1139 C 0 0 -1.9868 -2.1390 1.2123 N 0 0 -0.1706 -2.4834 2.8082 C 0 0 -0.8848 -1.7499 1.8724 C 0 0 0.8967 -1.7571 3.2775 N 0 0 0.8329 -0.6057 2.6431 C 0 0 -0.2253 -0.5527 1.7761 N 0 0 0.0236 -4.5818 4.0321 N 0 0 5.1407 4.1684 6.5910 P 0 0 3.6442 3.8715 6.0680 O 0 0 2.6543 4.7423 5.1370 P 0 0 3.3825 4.7860 3.6989 O 0 0 2.9400 5.3865 2.2681 P 0 0 0.4050 2.6633 0.9945 C 0 0 3 0 0 0 0.5655 1.3045 0.5530 O 0 0 -0.6360 2.6070 2.1036 C 0 0 3 0 0 0 -0.6137 0.5566 0.9198 C 0 0 3 0 0 0 -1.5753 1.5316 1.5948 C 0 0 3 0 0 0 1.7524 3.2198 1.4297 C 0 0 1.6108 4.5688 1.8456 O 0 0 2.3712 6.8563 2.6317 O 0 0 4.0310 5.3938 1.2360 O 0 0 1.3980 3.7516 4.9108 O 0 0 2.2919 6.0849 5.7022 O 0 0 4.9567 5.4240 7.5929 O 0 0 6.1583 4.3887 5.5098 O 0 0 5.4791 2.9439 7.5889 O 0 0 -2.4481 2.0774 0.6069 O 0 0 -1.2755 3.8445 2.3327 O 0 0 -3.2235 -3.7874 1.0872 H 0 0 1.5234 0.2154 2.7773 H 0 0 -0.3328 -5.5084 4.2231 H 0 0 0.8505 -4.2538 4.5127 H 0 0 0.0304 3.2605 0.1529 H 0 0 -0.1787 2.2750 3.0421 H 0 0 -1.0243 0.1292 -0.0020 H 0 0 -2.1959 1.0987 2.3853 H 0 0 2.4610 3.1676 0.5954 H 0 0 2.1770 2.6264 2.2465 H 0 0 1.6583 6.9372 3.3003 H 0 0 1.5662 2.8433 4.5818 H 0 0 4.3151 5.3509 8.3311 H 0 0 5.7497 2.0821 7.2066 H 0 0 -3.0009 1.3495 0.2746 H 0 0 -1.7228 4.1067 1.5101 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 146 > 5.06139 > -10.30171 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6761 3.0266 2.7600 N 0 0 1.6593 2.8069 1.8557 C 0 0 -0.1269 1.9842 3.1195 C 0 0 1.9806 1.6625 1.2227 N 0 0 0.1261 0.7436 2.5142 C 0 0 1.1623 0.6663 1.5964 C 0 0 -0.4758 -0.4801 2.6632 N 0 0 0.1814 -1.2858 1.8563 C 0 0 1.1655 -0.6361 1.1609 N 0 0 -1.1421 2.1568 4.0413 N 0 0 -3.6583 -0.1443 0.3296 P 0 0 -3.6147 1.1508 -0.6304 O 0 0 -2.3987 2.1343 -1.0266 P 0 0 -1.3885 1.2087 -1.8775 O 0 0 -0.0097 1.5567 -2.6394 P 0 0 1.9939 -1.1782 -2.1465 C 0 0 3 0 0 0 2.1216 -0.3631 -0.9641 O 0 0 2.3826 -2.5766 -1.6861 C 0 0 3 0 0 0 2.1056 -1.2041 0.2095 C 0 0 3 0 0 0 1.8203 -2.6213 -0.2819 C 0 0 3 0 0 0 0.5673 -1.0312 -2.6794 C 0 0 0.4288 0.1966 -3.3919 O 0 0 -0.4916 2.5010 -3.8624 O 0 0 1.0460 2.1844 -1.7776 O 0 0 -3.0544 3.1069 -2.1390 O 0 0 -1.7697 2.8514 0.1317 O 0 0 -3.4259 0.4642 1.8089 O 0 0 -2.7054 -1.2418 -0.0445 O 0 0 -5.2116 -0.5875 0.3514 O 0 0 2.4983 -3.5923 0.4960 O 0 0 1.8959 -3.6166 -2.5093 O 0 0 2.2686 3.6695 1.6085 H 0 0 -0.0235 -2.3415 1.7471 H 0 0 -1.2932 3.0671 4.4539 H 0 0 -1.7373 1.3829 4.3040 H 0 0 2.7018 -0.8030 -2.8937 H 0 0 3.4752 -2.6705 -1.6521 H 0 0 3.0927 -1.1400 0.6847 H 0 0 0.7557 -2.8779 -0.3050 H 0 0 -0.1758 -1.0715 -1.8769 H 0 0 0.3358 -1.8186 -3.4015 H 0 0 -1.1832 2.1673 -4.4724 H 0 0 -3.4861 2.7058 -2.9230 H 0 0 -4.0166 1.1804 2.1252 H 0 0 -5.5684 -1.1016 -0.4038 H 0 0 2.1729 -3.5161 1.4089 H 0 0 0.9372 -3.6985 -2.3729 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 147 > 5.06209 > -10.30101 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.8119 -3.9684 -2.9087 N 0 0 4.6749 -4.0374 -2.1779 C 0 0 5.9530 -2.9486 -3.8034 C 0 0 3.6097 -3.2142 -2.1988 N 0 0 4.8936 -2.0331 -3.9035 C 0 0 3.7852 -2.2267 -3.0900 C 0 0 4.7271 -0.9211 -4.6927 N 0 0 3.5431 -0.4486 -4.3700 C 0 0 2.9322 -1.2020 -3.3999 N 0 0 7.0958 -2.8347 -4.5727 N 0 0 -1.9348 3.0600 3.6995 P 0 0 -1.1550 1.9305 2.8515 O 0 0 -1.2552 1.5139 1.2959 P 0 0 -0.2957 0.2263 1.1484 O 0 0 -0.2005 -1.1512 1.9846 P 0 0 0.4652 -1.9456 -1.1116 C 0 0 3 0 0 0 1.6225 -1.1547 -1.4360 O 0 0 0.2067 -2.7732 -2.3596 C 0 0 3 0 0 0 1.6149 -0.9187 -2.8582 C 0 0 3 0 0 0 0.4980 -1.7716 -3.4615 C 0 0 3 0 0 0 0.7404 -2.7806 0.1310 C 0 0 1.0035 -1.9544 1.2616 O 0 0 0.4710 -0.6846 3.3803 O 0 0 -1.4873 -1.9088 2.1330 O 0 0 -2.7439 0.8976 1.1612 O 0 0 -0.9560 2.6238 0.3307 O 0 0 -1.2283 2.9927 5.1521 O 0 0 -3.4297 2.9392 3.7240 O 0 0 -1.3776 4.4492 3.0886 O 0 0 -0.6431 -0.9427 -3.6802 O 0 0 -1.1083 -3.2832 -2.4239 O 0 0 4.6157 -4.8678 -1.4827 H 0 0 3.0785 0.4277 -4.8016 H 0 0 7.8367 -3.5146 -4.4703 H 0 0 7.1985 -2.0784 -5.2357 H 0 0 -0.3691 -1.2606 -0.9225 H 0 0 0.9131 -3.6082 -2.4291 H 0 0 1.4324 0.1532 -3.0011 H 0 0 0.7463 -2.2500 -4.4140 H 0 0 1.6319 -3.3992 -0.0137 H 0 0 -0.0977 -3.4458 0.3606 H 0 0 -0.0894 -0.2339 4.0472 H 0 0 -3.0091 0.1646 1.7565 H 0 0 -1.4869 2.2781 5.7721 H 0 0 -1.7285 4.7619 2.2277 H 0 0 -0.4052 -0.2979 -4.3683 H 0 0 -1.2348 -3.8711 -1.6602 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 148 > 5.08962 > -10.27348 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 0.5442 4.7532 N 0 0 -0.3330 1.1690 4.1051 C 0 0 -1.6326 -0.7484 4.4250 C 0 0 0.4698 0.6885 3.1365 N 0 0 -0.8507 -1.3439 3.4232 C 0 0 0.1490 -0.5809 2.8404 C 0 0 -0.8756 -2.6015 2.8740 N 0 0 0.0864 -2.6033 1.9747 C 0 0 0.7253 -1.3963 1.8971 N 0 0 -2.6544 -1.4292 5.0597 N 0 0 -1.1764 3.0459 0.4998 P 0 0 -1.1023 3.5068 -1.0439 O 0 0 -2.1778 3.4413 -2.2450 P 0 0 -2.5714 1.8800 -2.3577 O 0 0 -1.7063 0.6070 -2.8466 P 0 0 1.7565 -0.0822 -1.1444 C 0 0 3 0 0 0 1.3657 0.1077 0.2339 O 0 0 2.8116 -1.1788 -1.1204 C 0 0 3 0 0 0 1.8194 -1.0083 1.0265 C 0 0 3 0 0 0 2.3416 -2.0439 0.0337 C 0 0 3 0 0 0 0.5112 -0.4625 -1.9410 C 0 0 -0.3841 0.6432 -1.9196 O 0 0 -2.5538 -0.6485 -2.2799 O 0 0 -1.4424 0.5671 -4.3238 O 0 0 -3.5054 4.1185 -1.6191 O 0 0 -1.7145 4.0593 -3.5319 O 0 0 0.3359 3.2592 1.0304 O 0 0 -1.7175 1.6646 0.7284 O 0 0 -1.9975 4.2173 1.2498 O 0 0 3.3852 -2.8323 0.5690 O 0 0 4.0863 -0.6015 -0.8407 O 0 0 -0.1472 2.1943 4.4059 H 0 0 0.3481 -3.4549 1.3629 H 0 0 -3.1972 -0.9633 5.7739 H 0 0 -2.8682 -2.3859 4.8124 H 0 0 2.1550 0.8754 -1.4976 H 0 0 2.9044 -1.7285 -2.0612 H 0 0 2.6231 -0.6582 1.6867 H 0 0 1.5511 -2.7093 -0.3289 H 0 0 -0.0059 -1.3194 -1.4988 H 0 0 0.7717 -0.6921 -2.9790 H 0 0 -2.7748 -0.6764 -1.3246 H 0 0 -3.8862 3.7449 -0.7964 H 0 0 0.7532 4.1410 0.9291 H 0 0 -2.9768 4.2210 1.1988 H 0 0 3.0344 -3.2900 1.3518 H 0 0 4.0068 -0.0399 -0.0515 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 149 > 5.12553 > -10.23757 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1736 -3.7942 1.3649 N 0 0 1.1341 -3.3611 0.6132 C 0 0 2.9418 -2.8717 2.0133 C 0 0 0.7208 -2.0978 0.3949 N 0 0 2.5937 -1.5219 1.8509 C 0 0 1.5026 -1.2235 1.0477 C 0 0 3.1467 -0.3727 2.3591 N 0 0 2.4076 0.6037 1.8785 C 0 0 1.4018 0.1433 1.0718 N 0 0 4.0130 -3.2639 2.7940 N 0 0 5.6543 1.6975 4.5283 P 0 0 5.7908 3.2765 4.2272 O 0 0 4.9104 4.2759 3.3157 P 0 0 4.8303 3.5548 1.8761 O 0 0 4.0212 3.9082 0.5264 P 0 0 0.4555 3.2529 0.0823 C 0 0 3 0 0 0 1.0706 2.0120 -0.3080 O 0 0 -0.1681 2.9864 1.4435 C 0 0 3 0 0 0 0.4012 0.9351 0.3802 C 0 0 3 0 0 0 -0.6763 1.5714 1.2590 C 0 0 3 0 0 0 1.4803 4.3793 0.0510 C 0 0 2.4986 4.1404 1.0136 O 0 0 4.5361 5.3945 0.1508 O 0 0 4.1940 2.8964 -0.5699 O 0 0 3.4162 4.1163 3.9127 O 0 0 5.4147 5.6892 3.2808 O 0 0 6.0267 0.9990 3.1186 O 0 0 4.3320 1.2712 5.0965 O 0 0 6.9254 1.3462 5.4613 O 0 0 -0.8692 0.8974 2.4866 O 0 0 -1.2195 3.8975 1.7035 O 0 0 0.5576 -4.1372 0.1214 H 0 0 2.5567 1.6523 2.0865 H 0 0 4.2310 -4.2466 2.8866 H 0 0 4.5800 -2.5778 3.2736 H 0 0 -0.3233 3.4806 -0.6576 H 0 0 0.5521 3.0443 2.2665 H 0 0 -0.0582 0.2961 -0.3820 H 0 0 -1.6362 1.5801 0.7273 H 0 0 1.0078 5.3359 0.2939 H 0 0 1.9261 4.4598 -0.9463 H 0 0 4.4713 6.1029 0.8262 H 0 0 3.0232 3.2198 3.9745 H 0 0 6.8824 1.2186 2.6926 H 0 0 6.8845 1.5588 6.4179 H 0 0 -1.5097 1.4117 3.0067 H 0 0 -1.6484 3.6210 2.5311 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 150 > 5.12936 > -10.23374 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5966 -2.9827 -0.9967 N 0 0 -1.0080 -2.4031 0.0749 C 0 0 -2.3935 -2.2186 -1.7971 C 0 0 -1.0857 -1.1246 0.4893 N 0 0 -2.5495 -0.8689 -1.4443 C 0 0 -1.8801 -0.4076 -0.3191 C 0 0 -3.2754 0.1422 -2.0245 N 0 0 -3.0544 1.1963 -1.2697 C 0 0 -2.2122 0.9172 -0.2236 N 0 0 -3.0171 -2.7643 -2.9034 N 0 0 3.4844 0.2012 -3.9178 P 0 0 3.6339 -0.0027 -2.3247 O 0 0 2.6243 -0.6370 -1.2372 P 0 0 3.3654 -0.4131 0.1785 O 0 0 2.9350 -0.7645 1.6943 P 0 0 0.1173 1.9468 2.1138 C 0 0 3 0 0 0 -0.3322 1.9179 0.7502 O 0 0 -0.9521 1.2057 2.8974 C 0 0 3 0 0 0 -1.7727 1.8893 0.7560 C 0 0 3 0 0 0 -2.2167 1.6799 2.2068 C 0 0 3 0 0 0 1.5225 1.3694 2.2125 C 0 0 1.5162 -0.0227 1.9192 O 0 0 2.5350 -2.3294 1.6172 O 0 0 3.9846 -0.4542 2.7226 O 0 0 1.3988 0.4144 -1.2043 O 0 0 2.2203 -2.0551 -1.5177 O 0 0 2.3322 1.3268 -4.0589 O 0 0 3.2158 -1.0547 -4.6944 O 0 0 4.8253 0.9865 -4.3591 O 0 0 -3.2788 0.7555 2.3420 O 0 0 -0.9248 1.5787 4.2629 O 0 0 -0.3930 -3.0591 0.6807 H 0 0 -3.4719 2.1808 -1.4323 H 0 0 -2.8795 -3.7412 -3.1236 H 0 0 -3.6079 -2.1961 -3.4952 H 0 0 0.1614 2.9998 2.4225 H 0 0 -0.8528 0.1177 2.8369 H 0 0 -2.1107 2.8741 0.4115 H 0 0 -2.5519 2.6330 2.6345 H 0 0 1.9184 1.5048 3.2240 H 0 0 2.1852 1.8717 1.4996 H 0 0 1.8825 -2.6190 0.9454 H 0 0 1.5882 1.3609 -1.0309 H 0 0 2.4443 2.1805 -3.5892 H 0 0 5.6563 0.4779 -4.4711 H 0 0 -3.4306 0.6196 3.2925 H 0 0 -1.6856 1.1559 4.6961 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 151 > 5.14091 > -10.22219 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7832 -4.7436 1.4974 N 0 0 -2.1747 -3.7287 0.6915 C 0 0 -1.1613 -4.4426 2.6738 C 0 0 -2.0356 -2.4029 0.8803 N 0 0 -0.9692 -3.0834 2.9671 C 0 0 -1.4157 -2.1498 2.0441 C 0 0 -0.4013 -2.4564 4.0479 N 0 0 -0.5033 -1.1692 3.7908 C 0 0 -1.0849 -0.9269 2.5752 N 0 0 -0.7452 -5.4444 3.5303 N 0 0 0.6076 -1.4590 -3.9223 P 0 0 1.2299 -0.2181 -4.7470 O 0 0 1.0702 1.3724 -4.5171 P 0 0 1.7345 1.6322 -3.0715 O 0 0 1.7508 2.9282 -2.1123 P 0 0 -0.1947 1.4432 0.2696 C 0 0 3 0 0 0 -1.0075 0.3034 0.5837 O 0 0 -0.5038 2.4701 1.3438 C 0 0 3 0 0 0 -1.3828 0.3631 1.9753 C 0 0 3 0 0 0 -0.6650 1.5807 2.5597 C 0 0 3 0 0 0 -0.5063 1.9048 -1.1448 C 0 0 0.2461 3.0451 -1.5277 O 0 0 2.6325 2.4450 -0.8463 O 0 0 2.2552 4.1860 -2.7587 O 0 0 2.1368 2.0156 -5.5468 O 0 0 -0.3316 1.8867 -4.6693 O 0 0 -0.9823 -1.3451 -4.1929 O 0 0 0.9807 -1.5045 -2.4689 O 0 0 1.0354 -2.7704 -4.7623 O 0 0 -1.4504 2.2280 3.5456 O 0 0 0.5370 3.4145 1.5064 O 0 0 -2.6656 -4.0248 -0.2292 H 0 0 -0.1704 -0.3832 4.4540 H 0 0 -0.9027 -6.4116 3.2819 H 0 0 -0.2877 -5.2208 4.4037 H 0 0 0.8532 1.1291 0.3306 H 0 0 -1.4319 3.0162 1.1374 H 0 0 -2.4727 0.4772 2.0293 H 0 0 0.3140 1.3468 2.9932 H 0 0 -1.5676 2.1667 -1.2264 H 0 0 -0.3555 1.0844 -1.8531 H 0 0 3.6106 2.4656 -0.9163 H 0 0 3.0722 1.7237 -5.5039 H 0 0 -1.3048 -1.3211 -5.1189 H 0 0 1.9417 -3.1290 -4.6516 H 0 0 -1.6256 1.5838 4.2522 H 0 0 1.3637 2.9321 1.6768 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 152 > 5.1423 > -10.2208 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7321 -0.8289 -3.0721 N 0 0 -2.5605 -0.4788 -2.4912 C 0 0 -4.8841 -0.6985 -2.3530 C 0 0 -2.3459 0.0032 -1.2525 N 0 0 -4.7681 -0.2052 -1.0439 C 0 0 -3.5001 0.1162 -0.5779 C 0 0 -5.7151 0.0363 -0.0784 N 0 0 -5.0398 0.4944 0.9532 C 0 0 -3.6935 0.5676 0.6994 N 0 0 -6.1058 -1.0406 -2.9026 N 0 0 6.1137 -1.1304 -1.5365 P 0 0 4.7239 -1.4022 -0.7648 O 0 0 3.1934 -1.0442 -1.1306 P 0 0 3.1498 0.5657 -1.2269 O 0 0 3.1931 1.7109 -0.0897 P 0 0 -0.4259 1.4208 1.4144 C 0 0 3 0 0 0 -1.7253 1.8450 0.9750 O 0 0 -0.5919 -0.0579 1.7278 C 0 0 3 0 0 0 -2.7072 1.0368 1.6566 C 0 0 3 0 0 0 -1.9609 -0.0845 2.3821 C 0 0 3 0 0 0 0.6152 1.7199 0.3464 C 0 0 1.9094 1.4255 0.8504 O 0 0 4.4374 1.2757 0.8481 O 0 0 3.2891 3.1117 -0.6219 O 0 0 3.0452 -1.5178 -2.6694 O 0 0 2.1763 -1.6419 -0.2024 O 0 0 6.2394 0.4806 -1.5748 O 0 0 6.2287 -1.7852 -2.8823 O 0 0 7.2598 -1.5659 -0.4846 O 0 0 -1.8459 0.2580 3.7627 O 0 0 0.4363 -0.5536 2.5580 O 0 0 -1.6769 -0.6038 -3.1076 H 0 0 -5.4676 0.7872 1.9026 H 0 0 -6.1472 -1.3920 -3.8496 H 0 0 -6.9587 -0.9397 -2.3689 H 0 0 -0.1661 1.9746 2.3264 H 0 0 -0.6118 -0.6434 0.8015 H 0 0 -3.2307 1.6976 2.3581 H 0 0 -2.4382 -1.0677 2.3247 H 0 0 0.5692 2.7776 0.0643 H 0 0 0.4301 1.1340 -0.5608 H 0 0 4.4401 0.3775 1.2423 H 0 0 3.6756 -1.1697 -3.3355 H 0 0 6.1991 0.9788 -0.7310 H 0 0 7.4808 -2.5169 -0.3908 H 0 0 -2.7437 0.2625 4.1364 H 0 0 0.2014 -1.4655 2.8004 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 153 > 5.18158 > -10.18152 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4999 1.2056 4.0473 N 0 0 -0.3953 1.1992 2.6978 C 0 0 0.1911 0.2713 4.7610 C 0 0 0.3183 0.3712 1.9109 N 0 0 0.9722 -0.6403 4.0332 C 0 0 0.9851 -0.5296 2.6488 C 0 0 1.7725 -1.6780 4.4447 N 0 0 2.2650 -2.1873 3.3370 C 0 0 1.8205 -1.5257 2.2199 N 0 0 0.1184 0.2372 6.1413 N 0 0 -3.1838 1.8217 -0.4086 P 0 0 -3.4896 1.6979 -1.9880 O 0 0 -2.6068 1.1060 -3.2034 P 0 0 -1.2378 1.9575 -3.1234 O 0 0 0.2262 1.7236 -3.7592 P 0 0 1.7214 -0.8073 -1.1522 C 0 0 3 0 0 0 2.3957 -0.6576 0.1060 O 0 0 0.5724 -1.7641 -0.8749 C 0 0 3 0 0 0 2.2043 -1.8696 0.8643 C 0 0 3 0 0 0 1.2207 -2.7437 0.0824 C 0 0 3 0 0 0 1.2816 0.5498 -1.6791 C 0 0 0.8069 0.4128 -3.0110 O 0 0 -0.0866 1.1922 -5.2545 O 0 0 1.1227 2.9274 -3.7113 O 0 0 -2.1761 -0.3600 -2.6780 O 0 0 -3.2772 1.1214 -4.5456 O 0 0 -1.9776 2.8954 -0.3287 O 0 0 -2.8987 0.5216 0.2851 O 0 0 -4.4435 2.6355 0.1918 O 0 0 0.2677 -3.3948 0.9005 O 0 0 0.1056 -2.4043 -2.0476 O 0 0 -0.9631 1.9664 2.1835 H 0 0 2.9418 -3.0291 3.2804 H 0 0 -0.4549 0.9128 6.6280 H 0 0 0.6337 -0.4545 6.6689 H 0 0 2.4243 -1.2556 -1.8671 H 0 0 -0.2782 -1.2638 -0.3987 H 0 0 3.1806 -2.3657 0.9241 H 0 0 1.7686 -3.5180 -0.4687 H 0 0 2.1272 1.2464 -1.6708 H 0 0 0.4973 0.9835 -1.0488 H 0 0 -0.6639 0.4072 -5.3665 H 0 0 -2.8289 -1.0907 -2.7204 H 0 0 -2.0966 3.7733 -0.7494 H 0 0 -5.2795 2.1533 0.3666 H 0 0 -0.3641 -3.8429 0.3126 H 0 0 0.8605 -2.8382 -2.4799 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 154 > 5.18869 > -10.17441 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2539 -3.4255 -0.3151 N 0 0 1.2604 -2.1406 -0.7411 C 0 0 1.1850 -3.6697 1.0249 C 0 0 1.2058 -1.0111 -0.0102 N 0 0 1.1283 -2.5553 1.8766 C 0 0 1.1415 -1.2925 1.3000 C 0 0 1.0580 -2.4628 3.2454 N 0 0 1.0303 -1.1723 3.4979 C 0 0 1.0761 -0.4190 2.3521 N 0 0 1.1718 -4.9640 1.5094 N 0 0 0.6874 6.7491 1.3734 P 0 0 0.1978 5.9713 0.0493 O 0 0 -0.9169 6.3358 -1.0577 P 0 0 -0.9806 5.0403 -2.0192 O 0 0 0.1903 4.2728 -2.8249 P 0 0 0.8326 2.4617 0.5023 C 0 0 3 0 0 0 0.1582 1.4707 1.2926 O 0 0 2.3138 2.1444 0.6253 C 0 0 3 0 0 0 1.0618 1.0312 2.3268 C 0 0 3 0 0 0 2.4053 1.7197 2.0766 C 0 0 3 0 0 0 0.2986 2.4474 -0.9218 C 0 0 0.9818 3.4120 -1.7086 O 0 0 -0.6046 3.1707 -3.7022 O 0 0 1.0678 5.1813 -3.6379 O 0 0 -2.3095 6.2630 -0.2403 O 0 0 -0.6821 7.6331 -1.7751 O 0 0 -0.5555 6.5910 2.3953 O 0 0 1.1262 8.1670 1.1508 O 0 0 1.8191 5.7936 2.0179 O 0 0 3.5198 0.8846 2.3219 O 0 0 3.1081 3.2865 0.3635 O 0 0 1.3173 -2.0043 -1.8155 H 0 0 0.9788 -0.7278 4.4826 H 0 0 1.2088 -5.7404 0.8631 H 0 0 1.1201 -5.1427 2.5031 H 0 0 0.6251 3.4442 0.9435 H 0 0 2.6268 1.3400 -0.0490 H 0 0 0.6424 1.3658 3.2832 H 0 0 2.4998 2.5999 2.7251 H 0 0 -0.7794 2.6446 -0.9109 H 0 0 0.4346 1.4629 -1.3815 H 0 0 -1.2276 2.5586 -3.2562 H 0 0 -2.5261 5.4430 0.2523 H 0 0 -0.8880 5.6912 2.5997 H 0 0 2.7193 5.7961 1.6283 H 0 0 4.3178 1.3763 2.0637 H 0 0 4.0327 3.0482 0.5467 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 155 > 5.19304 > -10.17006 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6097 -3.6451 1.2711 N 0 0 3.4342 -3.0831 1.6379 C 0 0 5.1295 -3.3346 0.0490 C 0 0 2.6607 -2.2227 0.9487 N 0 0 4.3968 -2.4427 -0.7504 C 0 0 3.2038 -1.9425 -0.2456 C 0 0 4.6420 -1.9382 -2.0042 N 0 0 3.6228 -1.1470 -2.2580 C 0 0 2.7213 -1.1151 -1.2239 N 0 0 6.3276 -3.8818 -0.3711 N 0 0 -4.1384 4.2036 -1.2770 P 0 0 -3.5889 2.9400 -0.4376 O 0 0 -4.3287 1.9459 0.5966 P 0 0 -3.1199 1.0289 1.1459 O 0 0 -3.0789 -0.1425 2.2544 P 0 0 -0.2636 -0.3375 0.2888 C 0 0 3 0 0 0 0.4245 -1.1154 -0.7036 O 0 0 0.7726 0.6302 0.8377 C 0 0 3 0 0 0 1.5080 -0.3198 -1.2254 C 0 0 3 0 0 0 1.5467 0.9783 -0.4165 C 0 0 3 0 0 0 -0.8804 -1.2571 1.3332 C 0 0 -1.5086 -0.5161 2.3685 O 0 0 -3.3588 0.6468 3.6383 O 0 0 -3.9975 -1.3017 2.0009 O 0 0 -4.6777 2.8995 1.8543 O 0 0 -5.4923 1.1840 0.0347 O 0 0 -5.1898 3.5494 -2.3152 O 0 0 -4.6948 5.3137 -0.4339 O 0 0 -2.8957 4.6338 -2.2152 O 0 0 2.8569 1.4269 -0.1294 O 0 0 0.1796 1.7867 1.3987 O 0 0 3.0675 -3.3648 2.6191 H 0 0 3.4851 -0.5738 -3.1649 H 0 0 6.8253 -4.5202 0.2343 H 0 0 6.7108 -3.6501 -1.2776 H 0 0 -1.0630 0.2201 -0.2147 H 0 0 1.4262 0.1735 1.5889 H 0 0 1.2691 -0.1005 -2.2730 H 0 0 1.0364 1.7764 -0.9703 H 0 0 -0.1106 -1.8882 1.7899 H 0 0 -1.5955 -1.9431 0.8653 H 0 0 -4.2794 0.9049 3.8572 H 0 0 -5.4434 3.5091 1.7881 H 0 0 -4.8900 2.8177 -2.8956 H 0 0 -2.9604 5.4613 -2.7378 H 0 0 2.7791 2.1953 0.4615 H 0 0 -0.3806 1.4974 2.1389 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 156 > 5.1936 > -10.1695 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3590 -3.3876 4.8079 N 0 0 1.1620 -2.7588 4.7344 C 0 0 3.2527 -3.2146 3.7916 C 0 0 0.6935 -1.9493 3.7650 N 0 0 2.8603 -2.3864 2.7284 C 0 0 1.6010 -1.8083 2.7861 C 0 0 3.5111 -2.0102 1.5787 N 0 0 2.6681 -1.2173 0.9515 C 0 0 1.4941 -1.0645 1.6395 N 0 0 4.4886 -3.8329 3.8212 N 0 0 0.4777 5.1600 -3.9749 P 0 0 -0.5765 4.4315 -4.9577 O 0 0 -1.1211 2.9119 -4.9958 P 0 0 0.2106 2.0032 -4.9624 O 0 0 0.4721 0.4585 -4.5783 P 0 0 0.2367 0.9978 -0.7134 C 0 0 3 0 0 0 0.1854 -0.3368 -0.1741 O 0 0 0.9602 1.8353 0.3271 C 0 0 3 0 0 0 0.3464 -0.2595 1.2576 C 0 0 3 0 0 0 0.4379 1.2246 1.6093 C 0 0 3 0 0 0 0.9364 0.9856 -2.0632 C 0 0 0.0885 0.3429 -3.0112 O 0 0 -0.7302 -0.3297 -5.3186 O 0 0 1.8437 -0.0438 -4.9268 O 0 0 -1.7754 2.7081 -3.5315 O 0 0 -2.0534 2.6147 -6.1340 O 0 0 0.4075 6.7101 -4.4264 O 0 0 1.8553 4.5640 -3.9914 O 0 0 -0.2354 5.1544 -2.5254 O 0 0 1.2724 1.4899 2.7186 O 0 0 0.6104 3.2014 0.2081 O 0 0 0.4915 -2.9312 5.5693 H 0 0 2.8599 -0.7319 0.0049 H 0 0 4.7352 -4.4212 4.6054 H 0 0 5.1479 -3.7019 3.0659 H 0 0 -0.8002 1.3347 -0.8423 H 0 0 2.0501 1.7452 0.2548 H 0 0 -0.5381 -0.7159 1.7156 H 0 0 -0.5605 1.6188 1.8367 H 0 0 1.8765 0.4269 -2.0185 H 0 0 1.1386 2.0068 -2.4015 H 0 0 -1.6558 -0.0593 -5.1391 H 0 0 -1.2339 2.9057 -2.7382 H 0 0 -0.4637 7.1604 -4.4400 H 0 0 0.2787 5.4473 -1.7430 H 0 0 1.3304 2.4552 2.8188 H 0 0 1.0222 3.6745 0.9510 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 157 > 5.2161 > -10.147 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.0804 -1.7052 -1.5059 N 0 0 -5.9735 -1.4515 -0.1802 C 0 0 -5.0481 -1.3547 -2.3264 C 0 0 -4.9544 -0.8771 0.4874 N 0 0 -3.9334 -0.7479 -1.7275 C 0 0 -3.9632 -0.5471 -0.3554 C 0 0 -2.7515 -0.2881 -2.2563 N 0 0 -2.0758 0.1811 -1.2288 C 0 0 -2.7690 0.0535 -0.0550 N 0 0 -5.1125 -1.5932 -3.6863 N 0 0 4.8369 -1.0994 -3.0850 P 0 0 4.5005 0.1287 -2.0954 O 0 0 4.2171 0.1918 -0.5082 P 0 0 3.8573 1.7388 -0.2265 O 0 0 3.4564 2.5351 1.1187 P 0 0 -0.2199 1.3086 1.7767 C 0 0 3 0 0 0 -1.4839 1.6114 1.1638 O 0 0 -0.1083 -0.2079 1.7355 C 0 0 3 0 0 0 -2.3370 0.4522 1.2744 C 0 0 3 0 0 0 -1.5402 -0.6293 2.0007 C 0 0 3 0 0 0 0.8942 2.0375 1.0407 C 0 0 2.1350 1.7965 1.6849 O 0 0 4.6036 2.0984 2.1721 O 0 0 3.3260 4.0210 0.9432 O 0 0 2.8022 -0.5715 -0.3463 O 0 0 5.3229 -0.3608 0.3435 O 0 0 6.1111 -1.8189 -2.3972 O 0 0 5.0570 -0.7086 -4.5176 O 0 0 3.6420 -2.1634 -2.8619 O 0 0 -1.8199 -0.5489 3.3973 O 0 0 0.8076 -0.7088 2.6853 O 0 0 -6.8233 -1.7517 0.4233 H 0 0 -1.0885 0.6188 -1.2821 H 0 0 -5.9355 -2.0295 -4.0793 H 0 0 -4.3455 -1.3335 -4.2919 H 0 0 -0.2443 1.6574 2.8176 H 0 0 0.1964 -0.5427 0.7374 H 0 0 -3.2297 0.7613 1.8297 H 0 0 -1.7493 -1.6539 1.6780 H 0 0 0.6907 3.1141 1.0341 H 0 0 0.9521 1.7160 -0.0048 H 0 0 4.7561 1.1440 2.3392 H 0 0 2.0427 -0.2808 -0.8946 H 0 0 6.0415 -2.1153 -1.4647 H 0 0 2.7845 -2.0149 -3.3142 H 0 0 -2.7555 -0.7842 3.5192 H 0 0 0.7338 -1.6783 2.6788 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 158 > 5.24408 > -10.11902 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2781 -3.6736 4.6762 N 0 0 0.9963 -2.9937 3.7515 C 0 0 -1.0820 -3.6918 4.5663 C 0 0 0.5539 -2.2969 2.6876 N 0 0 -1.6452 -2.9948 3.4857 C 0 0 -0.7860 -2.3390 2.6169 C 0 0 -2.9484 -2.8254 3.0897 N 0 0 -2.8839 -2.0857 2.0019 C 0 0 -1.5979 -1.7456 1.6816 N 0 0 -1.8571 -4.3733 5.4860 N 0 0 1.5074 -0.9486 -3.9658 P 0 0 2.3219 0.3853 -4.3606 O 0 0 1.9015 1.9421 -4.3714 P 0 0 1.3588 2.2378 -2.8828 O 0 0 1.1596 3.6150 -2.0652 P 0 0 -0.7007 1.3328 0.3371 C 0 0 3 0 0 0 -0.3686 0.1486 1.0766 O 0 0 -1.4625 0.8672 -0.8960 C 0 0 3 0 0 0 -1.1309 -0.9586 0.5553 C 0 0 3 0 0 0 -2.1858 -0.3519 -0.3657 C 0 0 3 0 0 0 0.5724 2.1026 0.0146 C 0 0 0.2548 3.2324 -0.7823 O 0 0 2.6235 3.9090 -1.4434 O 0 0 0.6054 4.7453 -2.8848 O 0 0 3.3236 2.7088 -4.4221 O 0 0 0.9504 2.3261 -5.4675 O 0 0 0.1870 -0.8915 -4.8967 O 0 0 1.2232 -1.1067 -2.5008 O 0 0 2.3630 -2.1576 -4.6110 O 0 0 -2.5252 -1.2288 -1.4248 O 0 0 -2.3602 1.8511 -1.3774 O 0 0 2.0722 -3.0140 3.8879 H 0 0 -3.7412 -1.7778 1.4206 H 0 0 -1.4106 -4.8690 6.2456 H 0 0 -2.8651 -4.3827 5.4075 H 0 0 -1.3457 1.9593 0.9665 H 0 0 -0.7923 0.5943 -1.7181 H 0 0 -0.4480 -1.6074 -0.0086 H 0 0 -3.1046 -0.0517 0.1498 H 0 0 1.2972 1.4512 -0.4866 H 0 0 1.0511 2.4475 0.9373 H 0 0 3.0564 3.2200 -0.8960 H 0 0 3.9922 2.5097 -3.7324 H 0 0 0.2952 -0.8090 -5.8680 H 0 0 3.1622 -2.4775 -4.1406 H 0 0 -2.8881 -2.0394 -1.0295 H 0 0 -2.9455 2.1143 -0.6470 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 159 > 5.28899 > -10.07411 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4389 3.1771 -1.2570 N 0 0 -1.1237 1.8743 -1.0752 C 0 0 -0.5982 4.1286 -0.7586 C 0 0 -0.0585 1.3482 -0.4437 N 0 0 0.5495 3.6810 -0.0853 C 0 0 0.7453 2.3116 0.0294 C 0 0 1.5753 4.3686 0.5156 N 0 0 2.3794 3.4396 0.9847 C 0 0 1.9208 2.1740 0.7183 N 0 0 -0.8766 5.4729 -0.9188 N 0 0 -3.4629 -0.5299 1.9876 P 0 0 -2.7210 -1.7225 1.2003 O 0 0 -3.2762 -2.9008 0.2525 P 0 0 -1.9775 -3.8169 -0.0340 O 0 0 -0.6046 -3.5328 -0.8349 P 0 0 1.7474 -1.2147 1.0225 C 0 0 3 0 0 0 1.6364 0.0527 1.6898 O 0 0 2.3834 -0.9239 -0.3293 C 0 0 3 0 0 0 2.6021 0.9571 1.1210 C 0 0 3 0 0 0 3.3416 0.1938 0.0227 C 0 0 3 0 0 0 0.3724 -1.8566 0.9308 C 0 0 0.4625 -3.1276 0.3111 O 0 0 -0.1176 -5.0185 -1.2516 O 0 0 -0.7105 -2.5730 -1.9838 O 0 0 -4.1500 -3.8148 1.2595 O 0 0 -4.0044 -2.4456 -0.9777 O 0 0 -2.2661 0.4190 2.5149 O 0 0 -4.3975 -0.9922 3.0683 O 0 0 -4.1740 0.3545 0.8384 O 0 0 3.6708 0.9946 -1.0951 O 0 0 3.0821 -2.0447 -0.8399 O 0 0 -1.8233 1.1596 -1.4946 H 0 0 3.3010 3.6215 1.5209 H 0 0 -1.7136 5.7550 -1.4104 H 0 0 -0.2522 6.1763 -0.5484 H 0 0 2.4064 -1.8622 1.6158 H 0 0 1.6592 -0.5987 -1.0834 H 0 0 3.2997 1.2312 1.9213 H 0 0 4.2758 -0.2202 0.4226 H 0 0 -0.3142 -1.2066 0.3805 H 0 0 -0.0487 -1.9874 1.9333 H 0 0 -0.5357 -5.4525 -2.0254 H 0 0 -5.0514 -3.5177 1.5073 H 0 0 -1.6165 0.7677 1.8679 H 0 0 -3.6299 0.7036 0.1015 H 0 0 4.0499 0.4088 -1.7724 H 0 0 2.4359 -2.7617 -0.9581 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 160 > 5.32032 > -10.04278 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7689 4.7870 2.3003 N 0 0 1.9138 4.0773 2.4366 C 0 0 -0.2035 4.3082 1.4717 C 0 0 2.2583 2.9134 1.8525 N 0 0 0.0581 3.0978 0.8112 C 0 0 1.2761 2.4774 1.0484 C 0 0 -0.6936 2.3626 -0.0722 N 0 0 0.0497 1.3175 -0.3662 C 0 0 1.2521 1.3374 0.2885 N 0 0 -1.3905 4.9954 1.3002 N 0 0 -3.1572 -0.6609 1.2167 P 0 0 -2.7760 -1.8049 2.2859 O 0 0 -1.3781 -2.4608 2.7466 P 0 0 -0.7221 -3.0473 1.3922 O 0 0 0.5545 -4.0156 1.1844 P 0 0 2.0544 -1.7692 -0.7760 C 0 0 3 0 0 0 1.7192 -0.9556 0.3652 O 0 0 2.3895 -0.7819 -1.8848 C 0 0 3 0 0 0 2.3104 0.3480 0.2012 C 0 0 3 0 0 0 3.0894 0.3157 -1.1115 C 0 0 3 0 0 0 0.8811 -2.6802 -1.1146 C 0 0 0.9325 -3.9016 -0.3827 O 0 0 1.7580 -3.2492 1.9446 O 0 0 0.3501 -5.4271 1.6553 O 0 0 -0.4396 -1.1923 3.0985 O 0 0 -1.5037 -3.4642 3.8563 O 0 0 -4.7719 -0.6135 1.2940 O 0 0 -2.6090 -0.8674 -0.1637 O 0 0 -2.7189 0.7132 1.9442 O 0 0 3.0887 1.5515 -1.7972 O 0 0 3.2290 -1.3556 -2.8705 O 0 0 2.6517 4.5049 3.1069 H 0 0 -0.2361 0.5227 -1.0402 H 0 0 -2.1099 4.6369 0.6869 H 0 0 -1.5421 5.8631 1.7960 H 0 0 2.9308 -2.3728 -0.5080 H 0 0 1.4959 -0.3993 -2.3893 H 0 0 2.9883 0.5118 1.0459 H 0 0 4.1338 0.0399 -0.9191 H 0 0 0.9189 -2.9655 -2.1708 H 0 0 -0.0806 -2.1915 -0.9323 H 0 0 1.8381 -3.3422 2.9177 H 0 0 -0.2700 -0.5203 2.4049 H 0 0 -5.2596 -0.0508 0.6555 H 0 0 -1.7736 0.9724 1.9492 H 0 0 3.5182 1.4078 -2.6577 H 0 0 4.0259 -1.6984 -2.4313 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 161 > 5.33194 > -10.03116 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5003 -4.3364 2.8768 N 0 0 2.9923 -4.2005 1.6291 C 0 0 3.3327 -3.3157 3.7669 C 0 0 2.3132 -3.1626 1.1045 N 0 0 2.6360 -2.1828 3.3174 C 0 0 2.1719 -2.1823 2.0103 C 0 0 2.3007 -1.0093 3.9480 N 0 0 1.6444 -0.3109 3.0459 C 0 0 1.5420 -0.9751 1.8527 N 0 0 3.8316 -3.4088 5.0527 N 0 0 4.3776 2.1221 1.0612 P 0 0 3.3795 2.6783 2.2022 O 0 0 3.2542 4.1358 2.8865 P 0 0 2.7337 5.0874 1.6989 O 0 0 1.3856 5.2681 0.8378 P 0 0 -0.0495 1.6205 0.4167 C 0 0 3 0 0 0 1.1891 0.8890 0.4675 O 0 0 -1.0876 0.7224 1.0692 C 0 0 3 0 0 0 0.8926 -0.5113 0.6387 C 0 0 3 0 0 0 -0.6281 -0.6444 0.6106 C 0 0 3 0 0 0 0.1151 2.9566 1.1252 C 0 0 0.9552 3.7921 0.3383 O 0 0 0.2826 5.7091 1.9359 O 0 0 1.5423 6.2564 -0.2838 O 0 0 1.9784 3.9983 3.8684 O 0 0 4.5031 4.6226 3.5622 O 0 0 4.0327 3.0228 -0.2363 O 0 0 4.3017 0.6435 0.8156 O 0 0 5.8444 2.6430 1.4948 O 0 0 -1.1152 -1.6879 1.4299 O 0 0 -2.3872 1.0295 0.6002 O 0 0 3.1549 -5.0420 0.9642 H 0 0 1.2285 0.6738 3.2058 H 0 0 4.3262 -4.2430 5.3381 H 0 0 3.7069 -2.6507 5.7100 H 0 0 -0.2817 1.7931 -0.6422 H 0 0 -1.0840 0.8012 2.1623 H 0 0 1.3457 -1.0500 -0.2008 H 0 0 -0.9697 -0.8335 -0.4149 H 0 0 0.5691 2.8200 2.1081 H 0 0 -0.8562 3.4485 1.2366 H 0 0 0.1639 5.1645 2.7429 H 0 0 2.0954 3.5617 4.7388 H 0 0 4.0838 3.9995 -0.1625 H 0 0 6.3350 2.1533 2.1887 H 0 0 -2.0863 -1.6478 1.4107 H 0 0 -2.9961 0.3687 0.9716 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 162 > 5.3689 > -9.9942 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1126 3.2270 -1.6149 N 0 0 1.1166 2.8341 -0.7863 C 0 0 3.1832 2.3990 -1.7912 C 0 0 1.0142 1.6962 -0.0736 N 0 0 3.1732 1.1825 -1.0908 C 0 0 2.0846 0.9123 -0.2771 C 0 0 4.0745 0.1474 -1.0438 N 0 0 3.5458 -0.7335 -0.2194 C 0 0 2.3361 -0.3228 0.2675 N 0 0 4.2243 2.7571 -2.6269 N 0 0 2.3436 -9.3915 -1.4429 P 0 0 2.7564 -7.9813 -0.7752 O 0 0 1.8976 -6.8384 -0.0281 P 0 0 0.7564 -6.4538 -1.1033 O 0 0 -0.7970 -6.0480 -0.9375 P 0 0 -0.2265 -2.6139 0.9211 C 0 0 3 0 0 0 0.2429 -1.3243 0.4890 O 0 0 0.6177 -2.9768 2.1404 C 0 0 3 0 0 0 1.4559 -1.0026 1.1955 C 0 0 3 0 0 0 1.9376 -2.3061 1.8213 C 0 0 3 0 0 0 -0.1406 -3.5784 -0.2616 C 0 0 -0.8271 -4.7771 0.0590 O 0 0 -1.1877 -5.4506 -2.3890 O 0 0 -1.6740 -7.1857 -0.4974 O 0 0 1.0899 -7.6476 1.1151 O 0 0 2.7051 -5.6780 0.4725 O 0 0 3.7643 -9.9882 -1.9309 O 0 0 1.2919 -9.2965 -2.5083 O 0 0 1.9615 -10.3176 -0.1749 O 0 0 2.6862 -2.0804 3.0012 O 0 0 0.7741 -4.3634 2.3515 O 0 0 0.2914 3.5308 -0.6849 H 0 0 4.0052 -1.6749 0.0475 H 0 0 4.1937 3.6430 -3.1128 H 0 0 5.0162 2.1424 -2.7559 H 0 0 -1.2765 -2.5181 1.2211 H 0 0 0.1891 -2.5423 3.0524 H 0 0 1.2116 -0.2711 1.9774 H 0 0 2.5286 -2.9338 1.1468 H 0 0 -0.6111 -3.1235 -1.1395 H 0 0 0.8989 -3.7930 -0.5292 H 0 0 -0.6323 -4.7450 -2.7830 H 0 0 1.5500 -7.8743 1.9513 H 0 0 3.7780 -10.8048 -2.4738 H 0 0 1.6037 -11.2173 -0.3329 H 0 0 3.4779 -1.5734 2.7533 H 0 0 -0.1144 -4.7470 2.4456 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 163 > 5.38581 > -9.97729 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4712 4.0277 -4.0357 N 0 0 1.4748 3.3426 -3.4382 C 0 0 -0.8116 3.5986 -3.8565 C 0 0 1.3990 2.2497 -2.6544 N 0 0 -1.0001 2.4626 -3.0537 C 0 0 0.1227 1.8632 -2.5022 C 0 0 -2.1374 1.7864 -2.6845 N 0 0 -1.7166 0.7967 -1.9257 C 0 0 -0.3550 0.8004 -1.7799 N 0 0 -1.8701 4.2637 -4.4466 N 0 0 0.2010 -6.3748 1.7639 P 0 0 -0.9133 -6.3330 0.5986 O 0 0 -2.4667 -6.7675 0.5636 P 0 0 -3.2153 -5.7371 1.5517 O 0 0 -3.3856 -4.1336 1.5714 P 0 0 -0.4560 -1.8657 0.2693 C 0 0 3 0 0 0 -0.2456 -0.4457 0.2087 O 0 0 -0.3316 -2.3736 -1.1609 C 0 0 3 0 0 0 0.4515 -0.1346 -1.0148 C 0 0 3 0 0 0 0.7528 -1.4667 -1.7000 C 0 0 3 0 0 0 -1.8031 -2.1600 0.9112 C 0 0 -1.9817 -3.5626 1.0133 O 0 0 -4.4325 -3.8436 0.3737 O 0 0 -3.8094 -3.5825 2.9026 O 0 0 -2.9377 -6.3188 -0.9162 O 0 0 -2.7088 -8.2163 0.8737 O 0 0 -0.4790 -5.5751 2.9923 O 0 0 1.5429 -5.8484 1.3447 O 0 0 0.2149 -7.9095 2.2680 O 0 0 0.7380 -1.4093 -3.1120 O 0 0 0.0701 -3.7301 -1.2117 O 0 0 2.4733 3.7272 -3.6157 H 0 0 -2.3531 0.0565 -1.4615 H 0 0 -2.8193 3.9423 -4.3121 H 0 0 -1.6932 5.0793 -5.0172 H 0 0 0.3365 -2.3041 0.8905 H 0 0 -1.2589 -2.2633 -1.7347 H 0 0 1.3798 0.3806 -0.7442 H 0 0 1.7362 -1.8416 -1.3890 H 0 0 -2.6191 -1.7234 0.3251 H 0 0 -1.8489 -1.7151 1.9112 H 0 0 -4.2418 -4.1823 -0.5259 H 0 0 -2.7328 -5.4110 -1.2250 H 0 0 -1.3566 -5.8657 3.3201 H 0 0 0.9190 -8.1987 2.8866 H 0 0 1.4270 -0.7800 -3.3857 H 0 0 -0.6059 -4.2528 -0.7477 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 164 > 5.39613 > -9.96697 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5327 -1.1802 1.8726 N 0 0 3.9249 0.0240 1.9869 C 0 0 3.7893 -2.2536 1.4776 C 0 0 2.6362 0.3412 1.7607 N 0 0 2.4291 -2.0272 1.2135 C 0 0 1.9392 -0.7379 1.3742 C 0 0 1.4305 -2.8781 0.8064 N 0 0 0.3549 -2.1258 0.7249 C 0 0 0.6092 -0.8198 1.0604 N 0 0 4.3633 -3.5047 1.3488 N 0 0 3.9497 8.5388 -1.5890 P 0 0 2.7452 7.8465 -0.7718 O 0 0 2.6860 7.1203 0.6670 P 0 0 1.1585 6.6203 0.8082 O 0 0 0.2268 5.7173 -0.1532 P 0 0 -0.1364 2.5254 1.3746 C 0 0 3 0 0 0 0.1566 1.4226 0.4977 O 0 0 -0.2281 1.9155 2.7608 C 0 0 3 0 0 0 -0.3953 0.2267 1.0856 C 0 0 3 0 0 0 -0.9360 0.6101 2.4653 C 0 0 3 0 0 0 0.9405 3.5930 1.2535 C 0 0 0.8303 4.2209 -0.0214 O 0 0 -1.1802 5.6481 0.6421 O 0 0 0.1125 6.2113 -1.5662 O 0 0 3.5211 5.7542 0.4440 O 0 0 3.1688 7.9618 1.8126 O 0 0 4.5179 9.6590 -0.5709 O 0 0 3.5644 9.0769 -2.9363 O 0 0 5.1284 7.4351 -1.6250 O 0 0 -0.6915 -0.3669 3.4580 O 0 0 -0.9826 2.7415 3.6276 O 0 0 4.5631 0.8417 2.3037 H 0 0 -0.6294 -2.4685 0.4356 H 0 0 5.3462 -3.6275 1.5501 H 0 0 3.8093 -4.2991 1.0582 H 0 0 -1.1029 2.9411 1.0621 H 0 0 0.7565 1.7454 3.2100 H 0 0 -1.2174 -0.1004 0.4378 H 0 0 -2.0206 0.7667 2.4109 H 0 0 1.9401 3.1510 1.3069 H 0 0 0.8488 4.3385 2.0496 H 0 0 -1.7975 6.4075 0.5780 H 0 0 3.2604 5.1528 -0.2857 H 0 0 4.8029 9.3835 0.3263 H 0 0 5.0741 6.7044 -2.2771 H 0 0 -1.0074 -0.0109 4.3057 H 0 0 -1.0865 2.2648 4.4685 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 165 > 5.41513 > -9.94797 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4940 3.2397 -6.1283 N 0 0 1.0936 2.0633 -5.8291 C 0 0 -0.1816 3.9001 -5.1433 C 0 0 1.1279 1.4113 -4.6512 N 0 0 -0.2061 3.3031 -3.8736 C 0 0 0.4552 2.0948 -3.7115 C 0 0 -0.7863 3.6974 -2.6925 N 0 0 -0.4839 2.7503 -1.8295 C 0 0 0.2692 1.7569 -2.3967 N 0 0 -0.8102 5.1040 -5.4003 N 0 0 -2.3990 -0.6975 4.1762 P 0 0 -0.8864 -0.5802 4.7266 O 0 0 0.0122 -1.6150 5.5802 P 0 0 0.4709 -2.7181 4.4924 O 0 0 1.3274 -2.6245 3.1262 P 0 0 0.4478 0.2117 0.5515 C 0 0 3 0 0 0 1.2332 0.9214 -0.4262 O 0 0 -0.7641 -0.3403 -0.1976 C 0 0 3 0 0 0 0.7874 0.5643 -1.7480 C 0 0 3 0 0 0 -0.2029 -0.5827 -1.5812 C 0 0 3 0 0 0 1.3423 -0.8325 1.2166 C 0 0 0.6982 -1.3394 2.3743 O 0 0 2.7781 -2.1099 3.6237 O 0 0 1.3547 -3.8848 2.3115 O 0 0 1.3658 -0.7816 5.8745 O 0 0 -0.6535 -2.1800 6.8003 O 0 0 -2.5033 0.5025 3.0976 O 0 0 -3.4711 -0.6917 5.2251 O 0 0 -2.3743 -2.0213 3.2488 O 0 0 -1.2193 -0.6183 -2.5628 O 0 0 -1.2882 -1.5231 0.3709 O 0 0 1.6159 1.5820 -6.6489 H 0 0 -0.7833 2.7383 -0.7909 H 0 0 -1.3071 5.5935 -4.6684 H 0 0 -0.7710 5.4997 -6.3297 H 0 0 0.1140 0.9274 1.3121 H 0 0 -1.5693 0.4027 -0.2298 H 0 0 1.6653 0.2402 -2.3176 H 0 0 0.3187 -1.5475 -1.6051 H 0 0 1.5808 -1.6508 0.5286 H 0 0 2.2920 -0.3756 1.5160 H 0 0 3.3933 -2.7545 4.0337 H 0 0 1.3637 -0.1120 6.5913 H 0 0 -2.6474 1.4172 3.4206 H 0 0 -2.4149 -2.9013 3.6802 H 0 0 -0.7874 -0.7389 -3.4255 H 0 0 -1.9829 -1.8511 -0.2252 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 166 > 5.4288 > -9.9343 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1692 -1.0323 4.9676 N 0 0 3.4787 -2.0133 4.3394 C 0 0 4.4658 0.1062 4.2764 C 0 0 3.0155 -2.0404 3.0749 N 0 0 4.0267 0.1790 2.9456 C 0 0 3.3268 -0.9035 2.4333 C 0 0 4.1612 1.1611 1.9939 N 0 0 3.5590 0.6860 0.9247 C 0 0 3.0299 -0.5583 1.1422 N 0 0 5.1712 1.1342 4.8732 N 0 0 0.2827 3.1814 -0.4452 P 0 0 -1.1110 2.9237 -1.2157 O 0 0 -1.7023 3.5497 -2.5797 P 0 0 -1.1920 2.5800 -3.7608 O 0 0 -1.0730 0.9824 -3.9409 P 0 0 1.7373 -0.9655 -2.0426 C 0 0 3 0 0 0 1.5379 -0.5259 -0.6839 O 0 0 2.3046 -2.3802 -1.9462 C 0 0 3 0 0 0 2.3029 -1.3741 0.1934 C 0 0 3 0 0 0 3.1478 -2.2962 -0.6885 C 0 0 3 0 0 0 0.4288 -0.8398 -2.8060 C 0 0 0.1255 0.5446 -2.9495 O 0 0 -2.3977 0.3952 -3.2230 O 0 0 -0.8932 0.5369 -5.3639 O 0 0 -3.2863 3.2397 -2.4838 O 0 0 -1.3829 5.0020 -2.7885 O 0 0 0.3211 2.0101 0.6683 O 0 0 0.4459 4.5639 0.1161 O 0 0 1.4352 2.7467 -1.4890 O 0 0 4.3960 -1.7065 -1.0356 O 0 0 1.2798 -3.3533 -1.7855 O 0 0 3.2722 -2.8951 4.9364 H 0 0 3.4800 1.1959 -0.0257 H 0 0 5.4746 1.0415 5.8331 H 0 0 5.3893 1.9765 4.3583 H 0 0 2.4864 -0.2857 -2.4683 H 0 0 2.8792 -2.6376 -2.8413 H 0 0 1.5656 -1.9575 0.7580 H 0 0 3.3329 -3.2655 -0.2150 H 0 0 -0.3978 -1.3076 -2.2621 H 0 0 0.5173 -1.2913 -3.7990 H 0 0 -2.5340 0.5685 -2.2675 H 0 0 -3.5916 2.3192 -2.3441 H 0 0 0.2348 1.0775 0.3769 H 0 0 1.6874 3.3691 -2.2038 H 0 0 4.9575 -1.7216 -0.2420 H 0 0 0.7229 -3.0971 -1.0314 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 167 > 5.44354 > -9.91956 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1929 -1.4052 0.4312 N 0 0 5.1372 -0.6560 0.8257 C 0 0 6.0984 -2.1046 -0.7359 C 0 0 3.9488 -0.4891 0.2155 N 0 0 4.8945 -1.9988 -1.4504 C 0 0 3.8907 -1.1986 -0.9230 C 0 0 4.4950 -2.5526 -2.6409 N 0 0 3.2788 -2.0925 -2.8401 C 0 0 2.8495 -1.2907 -1.8130 N 0 0 7.1533 -2.8760 -1.1867 N 0 0 -3.9040 1.4789 0.1335 P 0 0 -3.1308 0.4437 1.0964 O 0 0 -2.7761 0.5125 2.6692 P 0 0 -1.8153 -0.7663 2.8999 O 0 0 -2.0234 -2.3205 2.5133 P 0 0 -0.1497 -0.7556 -0.1655 C 0 0 3 0 0 0 1.2191 -0.3688 -0.3764 O 0 0 -0.7672 -0.8290 -1.5547 C 0 0 3 0 0 0 1.5773 -0.5840 -1.7558 C 0 0 3 0 0 0 0.3960 -1.3102 -2.3944 C 0 0 3 0 0 0 -0.1612 -2.0473 0.6519 C 0 0 -1.4864 -2.4303 0.9908 O 0 0 -0.8982 -3.0883 3.3858 O 0 0 -3.4183 -2.8378 2.7142 O 0 0 -1.7536 1.7595 2.7767 O 0 0 -3.9593 0.5806 3.5890 O 0 0 -4.0611 0.6981 -1.2718 O 0 0 -3.2426 2.8218 0.0138 O 0 0 -5.4126 1.5370 0.7080 O 0 0 0.2427 -0.9264 -3.7506 O 0 0 -1.8787 -1.6957 -1.6369 O 0 0 5.2677 -0.1186 1.7588 H 0 0 2.6704 -2.3090 -3.7073 H 0 0 8.0062 -2.9221 -0.6460 H 0 0 7.0816 -3.3908 -2.0538 H 0 0 -0.6396 0.0326 0.4133 H 0 0 -1.0863 0.1686 -1.8815 H 0 0 1.7553 0.3945 -2.2187 H 0 0 0.4910 -2.4018 -2.3525 H 0 0 0.4472 -1.9177 1.5543 H 0 0 0.2993 -2.8692 0.0933 H 0 0 -1.0764 -3.2679 4.3335 H 0 0 -2.1143 2.6713 2.7562 H 0 0 -4.4870 -0.1854 -1.2786 H 0 0 -5.9175 0.7014 0.8019 H 0 0 -0.5670 -1.3484 -4.0846 H 0 0 -2.1614 -1.7249 -2.5666 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 168 > 5.48856 > -9.87454 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.6757 -0.5884 -1.9193 N 0 0 -5.5986 -0.8921 -0.6019 C 0 0 -4.6040 0.0069 -2.5186 C 0 0 -4.5769 -0.6867 0.2514 N 0 0 -3.4833 0.2647 -1.7140 C 0 0 -3.5467 -0.0994 -0.3773 C 0 0 -2.2670 0.8360 -2.0000 N 0 0 -1.6041 0.8187 -0.8629 C 0 0 -2.3362 0.2650 0.1521 N 0 0 -4.6353 0.3355 -3.8608 N 0 0 4.4916 -1.6161 -0.9055 P 0 0 4.2874 -0.2483 -1.7363 O 0 0 2.9488 0.5043 -2.2311 P 0 0 2.9246 1.9037 -1.4295 O 0 0 2.8211 2.2581 0.1409 P 0 0 0.2189 0.3686 2.4001 C 0 0 3 0 0 0 -0.9374 1.0556 1.8860 O 0 0 0.1673 -1.0063 1.7542 C 0 0 3 0 0 0 -1.9326 0.0688 1.5350 C 0 0 3 0 0 0 -1.3183 -1.3064 1.7949 C 0 0 3 0 0 0 1.4777 1.1770 2.1146 C 0 0 1.7192 1.2266 0.7152 O 0 0 4.2216 1.7228 0.7459 O 0 0 2.5416 3.7059 0.4249 O 0 0 3.3157 0.9561 -3.7400 O 0 0 1.6911 -0.3076 -2.1205 O 0 0 6.0783 -1.6391 -0.5961 O 0 0 3.9815 -2.8518 -1.5879 O 0 0 3.8354 -1.3338 0.5428 O 0 0 -1.6925 -1.7411 3.1009 O 0 0 0.9540 -1.9494 2.4491 O 0 0 -6.4787 -1.3640 -0.1788 H 0 0 -0.5995 1.1926 -0.7263 H 0 0 -5.4625 0.1339 -4.4056 H 0 0 -3.8395 0.7755 -4.3029 H 0 0 0.1033 0.2937 3.4891 H 0 0 0.4997 -0.9672 0.7107 H 0 0 -2.8122 0.2618 2.1599 H 0 0 -1.6134 -2.0875 1.0876 H 0 0 2.3449 0.7186 2.5999 H 0 0 1.3582 2.2003 2.4854 H 0 0 4.4795 0.7893 0.5941 H 0 0 4.1237 1.4914 -3.8908 H 0 0 6.4832 -0.8705 -0.1409 H 0 0 2.8619 -1.3952 0.6421 H 0 0 -2.6551 -1.8801 3.0954 H 0 0 0.7736 -2.8224 2.0608 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 169 > 5.50846 > -9.85464 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0774 -0.6546 0.1566 N 0 0 5.4332 -1.3713 1.1079 C 0 0 5.3431 -0.0773 -0.8381 C 0 0 4.1141 -1.6151 1.2303 N 0 0 3.9529 -0.2704 -0.8014 C 0 0 3.4294 -1.0290 0.2360 C 0 0 2.9504 0.1624 -1.6357 N 0 0 1.8420 -0.3250 -1.1202 C 0 0 2.0773 -1.0470 0.0190 N 0 0 5.9551 0.6609 -1.8339 N 0 0 -1.2952 3.4345 -2.6815 P 0 0 -2.6776 3.6658 -1.8871 O 0 0 -3.1024 3.5546 -0.3354 P 0 0 -4.0100 2.2207 -0.2810 O 0 0 -3.7816 0.7210 -0.8294 P 0 0 -1.2548 -1.6210 0.9688 C 0 0 3 0 0 0 -0.0322 -0.8469 1.0425 O 0 0 -0.8293 -3.0828 0.8763 C 0 0 3 0 0 0 1.0888 -1.7258 0.8343 C 0 0 3 0 0 0 0.5219 -2.9853 0.1982 C 0 0 3 0 0 0 -2.0458 -1.1536 -0.2484 C 0 0 -2.5130 0.1682 0.0050 O 0 0 -5.0337 -0.0896 -0.2020 O 0 0 -3.6614 0.6123 -2.3220 O 0 0 -1.7456 3.1151 0.4265 O 0 0 -3.7685 4.7759 0.2281 O 0 0 -0.8216 1.9539 -2.2397 O 0 0 -1.3888 3.6248 -4.1676 O 0 0 -0.2245 4.4027 -1.9559 O 0 0 1.3227 -4.1252 0.4332 O 0 0 -0.6645 -3.5972 2.1981 O 0 0 6.0665 -1.8070 1.8730 H 0 0 0.8511 -0.1907 -1.5293 H 0 0 6.9600 0.7735 -1.8283 H 0 0 5.4077 1.0889 -2.5680 H 0 0 -1.8176 -1.4098 1.8853 H 0 0 -1.5336 -3.7336 0.3501 H 0 0 1.5415 -1.9291 1.8120 H 0 0 0.3859 -2.8674 -0.8836 H 0 0 -2.9031 -1.8116 -0.4232 H 0 0 -1.4276 -1.1215 -1.1503 H 0 0 -5.1783 -0.0558 0.7676 H 0 0 -1.0682 3.7979 0.6190 H 0 0 -0.7260 1.7520 -1.2848 H 0 0 -0.2040 5.3527 -2.1990 H 0 0 2.1988 -3.9523 0.0488 H 0 0 -1.5406 -3.5977 2.6203 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 170 > 5.51252 > -9.85058 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4574 -1.0720 4.7262 N 0 0 0.1498 -2.0862 4.0659 C 0 0 -0.5469 0.1455 4.1169 C 0 0 0.7050 -2.0793 2.8387 N 0 0 0.0037 0.2590 2.8311 C 0 0 0.5918 -0.8669 2.2746 C 0 0 0.0837 1.3217 1.9652 N 0 0 0.7057 0.8533 0.9041 C 0 0 1.0225 -0.4719 1.0347 N 0 0 -1.1560 1.2122 4.7505 N 0 0 -3.1477 1.3827 0.3860 P 0 0 -2.1143 2.3694 -0.3651 O 0 0 -1.6212 2.4962 -1.8957 P 0 0 -0.9594 1.0658 -2.2426 O 0 0 -0.8450 0.2575 -3.6342 P 0 0 2.2358 -1.4512 -2.1931 C 0 0 3 0 0 0 2.0759 -0.5445 -1.0820 O 0 0 1.7016 -2.8138 -1.7385 C 0 0 3 0 0 0 1.7292 -1.3066 0.0838 C 0 0 3 0 0 0 0.9633 -2.5135 -0.4457 C 0 0 3 0 0 0 1.5299 -0.8434 -3.4031 C 0 0 0.1199 -0.9954 -3.3097 O 0 0 -2.3026 -0.4309 -3.7727 O 0 0 -0.4432 1.0896 -4.8176 O 0 0 -2.9964 2.5052 -2.7460 O 0 0 -0.7253 3.6702 -2.1655 O 0 0 -4.5448 1.6229 -0.3920 O 0 0 -3.2324 1.5714 1.8719 O 0 0 -2.7085 -0.0962 -0.0929 O 0 0 -0.3814 -2.1530 -0.7392 O 0 0 2.7969 -3.6880 -1.4684 O 0 0 0.1938 -3.0303 4.5980 H 0 0 0.9449 1.4325 0.0228 H 0 0 -1.5430 1.0894 5.6762 H 0 0 -1.2242 2.1122 4.2949 H 0 0 3.3104 -1.4943 -2.4065 H 0 0 1.0817 -3.3002 -2.4973 H 0 0 2.6678 -1.6097 0.5646 H 0 0 0.9579 -3.3430 0.2681 H 0 0 1.8484 -1.3562 -4.3160 H 0 0 1.7847 0.2183 -3.4935 H 0 0 -2.6364 -0.9812 -3.0326 H 0 0 -3.6305 1.7660 -2.6294 H 0 0 -5.3622 1.2173 -0.0323 H 0 0 -1.9393 -0.5269 0.3365 H 0 0 -0.8133 -2.9325 -1.1283 H 0 0 3.3845 -3.2590 -0.8239 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 171 > 5.51678 > -9.84632 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3672 -4.4159 2.5559 N 0 0 1.4136 -4.1651 1.6279 C 0 0 3.1043 -3.3730 3.0364 C 0 0 1.0629 -2.9869 1.0777 N 0 0 2.8170 -2.0976 2.5252 C 0 0 1.8121 -1.9905 1.5747 C 0 0 3.3587 -0.8639 2.7949 N 0 0 2.6953 -0.0243 2.0289 C 0 0 1.7534 -0.6577 1.2638 N 0 0 4.0863 -3.5790 3.9873 N 0 0 5.6528 4.0713 2.3383 P 0 0 5.2052 4.1089 0.7905 O 0 0 5.3799 3.0564 -0.4183 P 0 0 4.8078 3.8163 -1.7154 O 0 0 3.4201 4.5400 -2.0982 P 0 0 0.7989 2.1998 -0.3291 C 0 0 3 0 0 0 1.5403 0.9692 -0.4265 O 0 0 0.0426 2.0921 0.9830 C 0 0 3 0 0 0 0.8344 -0.0450 0.3206 C 0 0 3 0 0 0 -0.3623 0.6307 0.9886 C 0 0 3 0 0 0 1.7538 3.3828 -0.3854 C 0 0 2.2433 3.5006 -1.7165 O 0 0 3.3034 5.7493 -1.0301 O 0 0 3.3760 4.9970 -3.5294 O 0 0 6.9759 3.0396 -0.6794 O 0 0 4.7860 1.7005 -0.1717 O 0 0 5.0466 2.6781 2.8901 O 0 0 5.2436 5.2738 3.1381 O 0 0 7.2450 3.8002 2.3129 O 0 0 -1.5147 0.4427 0.1689 O 0 0 -1.0540 2.9794 1.0385 O 0 0 0.8586 -5.0306 1.2824 H 0 0 2.8550 1.0439 1.9908 H 0 0 4.2606 -4.5132 4.3321 H 0 0 4.6311 -2.8044 4.3415 H 0 0 0.1124 2.2430 -1.1847 H 0 0 0.7093 2.3004 1.8281 H 0 0 0.5303 -0.8164 -0.3957 H 0 0 -0.6030 0.2595 1.9895 H 0 0 2.5933 3.2425 0.2993 H 0 0 1.2296 4.3091 -0.1311 H 0 0 3.3895 5.5553 -0.0726 H 0 0 7.4352 3.8878 -0.8575 H 0 0 5.2832 1.8439 2.4315 H 0 0 7.8513 4.5518 2.1412 H 0 0 -1.7172 -0.5086 0.1669 H 0 0 -1.5578 2.7702 1.8434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 172 > 5.51765 > -9.84545 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2397 3.4017 -0.7637 N 0 0 2.1180 2.8090 0.4476 C 0 0 1.8724 2.7014 -1.8757 C 0 0 1.6663 1.5739 0.7398 N 0 0 1.3870 1.3991 -1.6798 C 0 0 1.3141 0.9222 -0.3794 C 0 0 0.9469 0.4471 -2.5675 N 0 0 0.6134 -0.5866 -1.8242 C 0 0 0.8102 -0.3471 -0.4906 N 0 0 1.9792 3.2630 -3.1344 N 0 0 1.9772 -11.1315 0.3510 P 0 0 0.9468 -10.0822 -0.3101 O 0 0 1.0928 -8.5169 -0.6735 P 0 0 -0.3661 -8.0891 -1.2141 O 0 0 -0.9550 -6.6739 -1.7224 P 0 0 -0.1713 -3.4642 0.3802 C 0 0 3 0 0 0 -0.5755 -2.0882 0.2911 O 0 0 1.3384 -3.4524 0.1879 C 0 0 3 0 0 0 0.5577 -1.2552 0.6160 C 0 0 3 0 0 0 1.7318 -2.1835 0.9181 C 0 0 3 0 0 0 -0.9198 -4.2872 -0.6571 C 0 0 -0.5616 -5.6536 -0.5311 O 0 0 0.0474 -6.2603 -2.9230 O 0 0 -2.4092 -6.6903 -2.0924 O 0 0 1.1889 -7.8003 0.7725 O 0 0 2.2255 -8.1947 -1.6040 O 0 0 2.4431 -10.4504 1.7399 O 0 0 1.4202 -12.5171 0.5106 O 0 0 3.3005 -11.0610 -0.5729 O 0 0 1.7767 -2.4268 2.3234 O 0 0 1.9581 -4.6097 0.7071 O 0 0 2.4255 3.4114 1.2956 H 0 0 0.2283 -1.5243 -2.2007 H 0 0 2.3351 4.2039 -3.2337 H 0 0 1.7045 2.7416 -3.9560 H 0 0 -0.4225 -3.8390 1.3811 H 0 0 1.5882 -3.3643 -0.8763 H 0 0 0.2712 -0.6459 1.4806 H 0 0 2.7122 -1.8034 0.6150 H 0 0 -2.0009 -4.1870 -0.5115 H 0 0 -0.6981 -3.9304 -1.6693 H 0 0 -0.0588 -6.6918 -3.7974 H 0 0 0.4826 -7.9689 1.4319 H 0 0 2.8287 -9.5486 1.7200 H 0 0 3.7330 -10.1925 -0.7173 H 0 0 1.9919 -1.5835 2.7571 H 0 0 2.9196 -4.4776 0.6469 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 173 > 5.53024 > -9.83286 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0523 -1.8209 -3.8255 N 0 0 6.0522 -0.9841 -4.1907 C 0 0 6.8578 -2.6464 -2.7564 C 0 0 4.8350 -0.8323 -3.6343 N 0 0 5.6181 -2.5660 -2.1030 C 0 0 4.6874 -1.6585 -2.5869 C 0 0 5.1113 -3.2450 -1.0212 N 0 0 3.8978 -2.7636 -0.8514 C 0 0 3.5955 -1.7951 -1.7704 N 0 0 7.8473 -3.5206 -2.3475 N 0 0 -4.5088 2.3521 -0.6391 P 0 0 -3.5651 1.2571 0.0766 O 0 0 -3.8573 0.1341 1.1970 P 0 0 -2.3981 -0.4952 1.4855 O 0 0 -1.0057 0.1702 1.9620 P 0 0 0.4209 -1.3743 -0.6122 C 0 0 3 0 0 0 1.7720 -0.8818 -0.5845 O 0 0 0.4014 -2.4015 -1.7325 C 0 0 3 0 0 0 2.3506 -1.0555 -1.8964 C 0 0 3 0 0 0 1.3118 -1.7650 -2.7652 C 0 0 3 0 0 0 0.0476 -1.9596 0.7420 C 0 0 0.1066 -0.9894 1.7826 O 0 0 -0.6660 1.2341 0.7926 O 0 0 -1.0504 0.7776 3.3347 O 0 0 -4.1680 0.9899 2.5326 O 0 0 -4.9072 -0.8745 0.8352 O 0 0 -5.1792 3.1549 0.5929 O 0 0 -3.8170 3.2109 -1.6565 O 0 0 -5.7344 1.4740 -1.2233 O 0 0 0.6097 -0.8010 -3.5483 O 0 0 -0.8986 -2.6670 -2.2142 O 0 0 6.2612 -0.3511 -5.0463 H 0 0 3.2037 -3.0811 -0.0853 H 0 0 8.7257 -3.5497 -2.8468 H 0 0 7.7003 -4.1315 -1.5554 H 0 0 -0.2397 -0.5340 -0.8471 H 0 0 0.8445 -3.3453 -1.3926 H 0 0 2.5997 -0.0572 -2.2739 H 0 0 1.7310 -2.4960 -3.4630 H 0 0 0.7588 -2.7447 1.0202 H 0 0 -0.9485 -2.4118 0.7192 H 0 0 0.0456 1.8919 0.9432 H 0 0 -5.0540 1.3969 2.6388 H 0 0 -4.6508 3.8404 1.0543 H 0 0 -6.3954 1.9094 -1.8024 H 0 0 0.2963 -0.0919 -2.9622 H 0 0 -1.2729 -1.8319 -2.5424 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 174 > 5.53215 > -9.83095 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2324 -5.3276 -5.0520 N 0 0 1.0427 -4.9323 -3.7713 C 0 0 1.0963 -4.4056 -6.0479 C 0 0 0.7248 -3.7096 -3.3060 N 0 0 0.7655 -3.0954 -5.6663 C 0 0 0.6006 -2.8318 -4.3130 C 0 0 0.5596 -1.9590 -6.4101 N 0 0 0.2746 -1.0236 -5.5307 C 0 0 0.2892 -1.5006 -4.2443 N 0 0 1.2784 -4.7603 -7.3716 N 0 0 -2.3489 -0.2578 3.1941 P 0 0 -1.0211 0.2254 3.9700 O 0 0 0.4379 0.6682 3.4437 P 0 0 0.8938 -0.5004 2.4275 O 0 0 2.2214 -0.6451 1.5188 P 0 0 0.0378 -1.2693 -0.8161 C 0 0 3 0 0 0 0.8563 -1.0953 -1.9858 O 0 0 -1.3181 -1.6889 -1.3615 C 0 0 3 0 0 0 -0.0017 -0.6915 -3.0730 C 0 0 3 0 0 0 -1.4474 -0.8048 -2.5872 C 0 0 3 0 0 0 0.6594 -2.2996 0.1149 C 0 0 1.9563 -1.9231 0.5647 O 0 0 2.1420 0.6163 0.5090 O 0 0 3.5080 -0.7196 2.2895 O 0 0 0.1257 1.9196 2.4682 O 0 0 1.4253 0.9668 4.5343 O 0 0 -1.9999 -1.7670 2.7332 O 0 0 -2.7960 0.6405 2.0778 O 0 0 -3.4482 -0.4739 4.3581 O 0 0 -1.8934 0.5003 -2.2222 O 0 0 -2.3678 -1.5220 -0.4330 O 0 0 1.1635 -5.7058 -3.0205 H 0 0 0.0489 0.0084 -5.7632 H 0 0 1.1758 -4.0751 -8.1078 H 0 0 1.5152 -5.7148 -7.6052 H 0 0 -0.0347 -0.3021 -0.3065 H 0 0 -1.2986 -2.7394 -1.6724 H 0 0 0.2648 0.3426 -3.3233 H 0 0 -2.1450 -1.1963 -3.3340 H 0 0 0.7865 -3.2519 -0.4103 H 0 0 0.0221 -2.4873 0.9838 H 0 0 2.4416 1.4949 0.8257 H 0 0 -0.5075 1.7968 1.7291 H 0 0 -1.7124 -2.4157 3.4102 H 0 0 -3.9107 0.3093 4.7254 H 0 0 -2.8084 0.4139 -1.9046 H 0 0 -2.3277 -0.6134 -0.0896 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 175 > 5.54416 > -9.81894 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1857 0.6868 2.1830 N 0 0 2.0295 0.0238 2.4165 C 0 0 3.7450 0.6078 0.9417 C 0 0 1.3089 -0.7351 1.5699 N 0 0 3.0692 -0.1630 -0.0175 C 0 0 1.8854 -0.7819 0.3590 C 0 0 3.3703 -0.4513 -1.3250 N 0 0 2.4001 -1.2407 -1.7319 C 0 0 1.4526 -1.4450 -0.7610 N 0 0 4.9282 1.2625 0.6553 N 0 0 0.0469 3.0825 -0.5950 P 0 0 -1.1909 3.4861 0.3571 O 0 0 -1.8573 2.7696 1.6411 P 0 0 -2.4504 1.3874 1.0518 O 0 0 -3.0429 0.0906 1.8139 P 0 0 -2.0289 -2.2924 -0.5236 C 0 0 3 0 0 0 -0.7525 -1.8601 -0.0020 O 0 0 -1.7462 -2.9155 -1.8944 C 0 0 3 0 0 0 0.2941 -2.3101 -0.8796 C 0 0 3 0 0 0 -0.3662 -2.4054 -2.2531 C 0 0 3 0 0 0 -2.9479 -1.0744 -0.5928 C 0 0 -3.6140 -0.8731 0.6504 O 0 0 -1.7224 -0.6655 2.3561 O 0 0 -4.0397 0.4150 2.8893 O 0 0 -0.5815 2.3005 2.5155 O 0 0 -2.8478 3.6190 2.3818 O 0 0 -0.4393 1.7259 -1.3235 O 0 0 1.3671 2.9820 0.1111 O 0 0 0.0138 4.1784 -1.7818 O 0 0 -0.4883 -1.1346 -2.8822 O 0 0 -1.6766 -4.3340 -1.7571 O 0 0 1.6303 0.1189 3.4205 H 0 0 2.3351 -1.6881 -2.7143 H 0 0 5.3841 1.8081 1.3738 H 0 0 5.3407 1.2033 -0.2658 H 0 0 -2.4312 -3.0294 0.1810 H 0 0 -2.5079 -2.6840 -2.6451 H 0 0 0.6101 -3.3011 -0.5295 H 0 0 0.1841 -3.0707 -2.9255 H 0 0 -3.7414 -1.2392 -1.3282 H 0 0 -2.4119 -0.1658 -0.8730 H 0 0 -1.8252 -1.3955 3.0029 H 0 0 -0.7315 1.9268 3.4098 H 0 0 -1.2844 1.7366 -1.8211 H 0 0 0.7591 4.2093 -2.4187 H 0 0 -0.7394 -0.4797 -2.2107 H 0 0 -2.5608 -4.6440 -1.4963 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 176 > 5.54825 > -9.81485 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4753 1.2983 -0.4644 N 0 0 2.2169 1.1100 -0.9254 C 0 0 4.1477 0.2316 0.0540 C 0 0 1.4865 -0.0213 -0.9450 N 0 0 3.4791 -1.0025 0.0643 C 0 0 2.1852 -1.0472 -0.4365 C 0 0 3.8751 -2.2454 0.4944 N 0 0 2.8484 -3.0315 0.2558 C 0 0 1.7970 -2.3536 -0.3076 N 0 0 5.4334 0.3736 0.5408 N 0 0 -0.6514 3.6593 0.6162 P 0 0 -1.6145 3.3002 1.8611 O 0 0 -3.2014 3.0016 1.8915 P 0 0 -3.3105 1.5018 1.3003 O 0 0 -2.8226 0.0781 1.8870 P 0 0 -1.5916 -2.0239 -0.9395 C 0 0 3 0 0 0 -0.5187 -2.2108 0.0002 O 0 0 -0.9198 -1.9802 -2.3002 C 0 0 3 0 0 0 0.5265 -2.9540 -0.6555 C 0 0 3 0 0 0 0.1577 -3.0365 -2.1397 C 0 0 3 0 0 0 -2.3613 -0.7606 -0.5860 C 0 0 -2.9971 -0.9703 0.6703 O 0 0 -1.2242 0.2456 2.0701 O 0 0 -3.5331 -0.3345 3.1450 O 0 0 -3.5199 2.8150 3.4651 O 0 0 -4.0550 4.0164 1.1900 O 0 0 -0.9223 5.2262 0.3329 O 0 0 -0.8327 2.7713 -0.5798 O 0 0 0.8293 3.6382 1.2622 O 0 0 1.2438 -2.8488 -3.0269 O 0 0 -1.8143 -2.3262 -3.3419 O 0 0 1.7361 1.9902 -1.3367 H 0 0 2.8075 -4.0908 0.4706 H 0 0 5.9284 -0.4175 0.9291 H 0 0 5.8805 1.2801 0.5147 H 0 0 -2.2591 -2.8915 -0.8528 H 0 0 -0.4866 -1.0005 -2.5271 H 0 0 0.5158 -3.9622 -0.2235 H 0 0 -0.2581 -4.0280 -2.3570 H 0 0 -3.1413 -0.5550 -1.3252 H 0 0 -1.6951 0.1050 -0.5358 H 0 0 -0.6751 0.5518 1.3179 H 0 0 -3.5948 3.6121 4.0312 H 0 0 -0.5228 5.6410 -0.4610 H 0 0 1.0105 4.1921 2.0507 H 0 0 1.5268 -1.9203 -2.9768 H 0 0 -2.5244 -1.6624 -3.3521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 177 > 5.5536 > -9.8095 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.7156 -1.9968 -3.2572 N 0 0 -3.7086 -1.1852 -3.6582 C 0 0 -4.8605 -2.2510 -1.9243 C 0 0 -2.7812 -0.5599 -2.9079 N 0 0 -3.9421 -1.6438 -1.0533 C 0 0 -2.9592 -0.8368 -1.6067 C 0 0 -3.8151 -1.6889 0.3142 N 0 0 -2.7788 -0.9250 0.5878 C 0 0 -2.2226 -0.3876 -0.5422 N 0 0 -5.8727 -3.0737 -1.4661 N 0 0 2.6267 0.0740 -2.8599 P 0 0 2.2544 -1.0339 -1.7496 O 0 0 3.0017 -1.4736 -0.3885 P 0 0 3.0772 -0.1026 0.4607 O 0 0 3.1346 0.1968 2.0455 P 0 0 0.2585 1.1680 1.1752 C 0 0 3 0 0 0 -0.0965 0.0533 0.3412 O 0 0 -0.9354 2.1059 1.1244 C 0 0 3 0 0 0 -1.0748 0.4962 -0.6199 C 0 0 3 0 0 0 -1.3493 1.9711 -0.3261 C 0 0 3 0 0 0 0.5919 0.6895 2.5826 C 0 0 1.6784 -0.2322 2.6000 O 0 0 4.1073 -0.9643 2.6140 O 0 0 3.5692 1.5891 2.4029 O 0 0 1.8768 -2.3432 0.3811 O 0 0 4.3178 -2.1696 -0.5721 O 0 0 1.4491 -0.0786 -3.9572 O 0 0 4.0118 -0.0377 -3.4270 O 0 0 2.2992 1.4924 -2.1593 O 0 0 -2.6948 2.3464 -0.5431 O 0 0 -0.5551 3.4296 1.4473 O 0 0 -3.6412 -1.0173 -4.7276 H 0 0 -2.3936 -0.7292 1.5789 H 0 0 -6.5123 -3.4947 -2.1261 H 0 0 -5.9743 -3.2629 -0.4781 H 0 0 1.1374 1.6472 0.7279 H 0 0 -1.7411 1.7964 1.8001 H 0 0 -0.6344 0.3765 -1.6154 H 0 0 -0.7172 2.6039 -0.9621 H 0 0 -0.2647 0.1629 3.0156 H 0 0 0.8369 1.5319 3.2375 H 0 0 3.8883 -1.9008 2.4220 H 0 0 1.7168 -3.2679 0.0969 H 0 0 0.5152 -0.0119 -3.6648 H 0 0 2.9442 1.8657 -1.5212 H 0 0 -2.7927 3.2697 -0.2547 H 0 0 -1.3299 3.9997 1.3062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 178 > 5.59738 > -9.76572 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4581 3.5149 1.8008 N 0 0 2.9002 2.2820 1.8218 C 0 0 2.9499 4.4478 0.9454 C 0 0 1.8710 1.8117 1.0924 N 0 0 1.8698 4.0566 0.1388 C 0 0 1.3990 2.7568 0.2656 C 0 0 1.1460 4.7447 -0.8043 N 0 0 0.2532 3.8841 -1.2426 C 0 0 0.3654 2.6629 -0.6271 N 0 0 3.4857 5.7204 0.8860 N 0 0 -1.3679 -3.0229 -3.4792 P 0 0 -1.8616 -4.3010 -2.6273 O 0 0 -1.8192 -4.6242 -1.0452 P 0 0 -0.2626 -4.4335 -0.6669 O 0 0 0.5026 -4.1890 0.7319 P 0 0 -0.2786 -0.6715 -0.1613 C 0 0 3 0 0 0 0.3277 0.3377 -0.9822 O 0 0 -1.0581 0.0827 0.9038 C 0 0 3 0 0 0 -0.4878 1.5244 -0.9101 C 0 0 3 0 0 0 -1.6022 1.2454 0.1006 C 0 0 3 0 0 0 0.7843 -1.6104 0.3855 C 0 0 0.1737 -2.6563 1.1287 O 0 0 -0.3578 -5.0468 1.7992 O 0 0 1.9651 -4.5297 0.7080 O 0 0 -2.5483 -3.3450 -0.3804 O 0 0 -2.4102 -5.9495 -0.6637 O 0 0 -2.4215 -1.8603 -3.0885 O 0 0 0.0702 -2.6417 -3.2803 O 0 0 -1.7582 -3.3739 -5.0072 O 0 0 -1.9186 2.3578 0.9144 O 0 0 -2.1107 -0.6916 1.4471 O 0 0 3.3430 1.5800 2.5201 H 0 0 -0.4950 4.0862 -1.9970 H 0 0 4.2641 5.9629 1.4835 H 0 0 3.1076 6.4115 0.2522 H 0 0 -0.9689 -1.2482 -0.7873 H 0 0 -0.4258 0.4355 1.7256 H 0 0 -0.9157 1.6827 -1.9072 H 0 0 -2.5172 0.9485 -0.4274 H 0 0 1.3824 -2.0168 -0.4385 H 0 0 1.4800 -1.0787 1.0427 H 0 0 -1.3199 -4.8754 1.8814 H 0 0 -2.7297 -3.3482 0.5833 H 0 0 -3.3801 -2.0302 -3.2075 H 0 0 -1.1748 -3.9727 -5.5201 H 0 0 -2.5608 2.0587 1.5805 H 0 0 -1.7107 -1.4716 1.8680 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 179 > 5.60134 > -9.76176 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6513 -2.4931 2.9560 N 0 0 4.3153 -2.4786 2.7394 C 0 0 6.4891 -2.3690 1.8865 C 0 0 3.6534 -2.3548 1.5739 N 0 0 5.8955 -2.2333 0.6215 C 0 0 4.5090 -2.2346 0.5479 C 0 0 6.4464 -2.0933 -0.6289 N 0 0 5.4195 -2.0147 -1.4468 C 0 0 4.2211 -2.0929 -0.7830 N 0 0 7.8611 -2.3790 2.0564 N 0 0 -4.2942 2.9302 3.3512 P 0 0 -3.4999 1.6814 2.7062 O 0 0 -3.9171 0.6599 1.5274 P 0 0 -2.6813 -0.3782 1.4871 O 0 0 -2.4278 -1.6969 0.5888 P 0 0 0.8112 -1.9354 -0.4479 C 0 0 3 0 0 0 2.0386 -1.2162 -0.6498 O 0 0 1.1804 -3.4076 -0.5340 C 0 0 3 0 0 0 2.9242 -2.0447 -1.4313 C 0 0 3 0 0 0 2.2153 -3.3849 -1.6402 C 0 0 3 0 0 0 0.1768 -1.5222 0.8724 C 0 0 -1.0096 -2.2597 1.1245 O 0 0 -3.4920 -2.7590 1.1848 O 0 0 -2.5294 -1.4776 -0.8921 O 0 0 -5.1135 -0.2069 2.1830 O 0 0 -4.2437 1.2999 0.2105 O 0 0 -3.2167 3.5827 4.3629 O 0 0 -5.6221 2.5928 3.9615 O 0 0 -4.3590 3.9985 2.1395 O 0 0 3.0665 -4.5136 -1.6156 O 0 0 0.0614 -4.2011 -0.8827 O 0 0 3.6964 -2.5804 3.6243 H 0 0 5.4811 -1.9042 -2.5211 H 0 0 8.2489 -2.4775 2.9847 H 0 0 8.4808 -2.2865 1.2629 H 0 0 0.1284 -1.6766 -1.2671 H 0 0 1.5987 -3.7878 0.4041 H 0 0 3.0672 -1.5421 -2.3954 H 0 0 1.7128 -3.3854 -2.6156 H 0 0 -0.0353 -0.4469 0.8746 H 0 0 0.8677 -1.6972 1.7036 H 0 0 -3.5989 -3.6233 0.7335 H 0 0 -6.0087 0.1898 2.2416 H 0 0 -3.0726 3.1632 5.2377 H 0 0 -4.8861 4.8172 2.2578 H 0 0 3.4119 -4.6203 -0.7134 H 0 0 0.3837 -5.1057 -1.0352 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 180 > 5.62206 > -9.74104 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4809 3.3390 1.2557 N 0 0 3.9018 2.1216 1.1354 C 0 0 3.8014 4.4331 0.8069 C 0 0 2.6996 1.8085 0.6155 N 0 0 2.5337 4.2135 0.2449 C 0 0 2.0631 2.9085 0.1855 C 0 0 1.6148 5.0849 -0.2869 N 0 0 0.6059 4.3291 -0.6611 C 0 0 0.8278 3.0007 -0.3978 N 0 0 4.3497 5.6981 0.9081 N 0 0 -5.3920 -2.9288 -1.3062 P 0 0 -3.7956 -2.8722 -1.0793 O 0 0 -2.6505 -3.9893 -1.2951 P 0 0 -1.3251 -3.2635 -0.7294 O 0 0 0.1941 -3.7807 -0.5566 P 0 0 0.1708 -0.3680 -0.5680 C 0 0 3 0 0 0 0.5926 0.8202 -1.2571 O 0 0 -0.2652 0.0980 0.8125 C 0 0 3 0 0 0 -0.1188 1.9421 -0.6952 C 0 0 3 0 0 0 -0.9388 1.4149 0.4845 C 0 0 3 0 0 0 1.2970 -1.3917 -0.5591 C 0 0 0.9429 -2.5509 0.1797 O 0 0 0.0702 -4.8859 0.6180 O 0 0 0.8379 -4.2797 -1.8170 O 0 0 -2.9846 -5.0959 -0.1652 O 0 0 -2.5293 -4.5230 -2.6917 O 0 0 -5.5485 -3.0929 -2.9062 O 0 0 -6.0971 -3.9759 -0.4944 O 0 0 -5.8915 -1.4178 -1.0287 O 0 0 -0.9639 2.2927 1.5931 O 0 0 -1.1568 -0.8090 1.4347 O 0 0 4.4858 1.2872 1.5085 H 0 0 -0.3059 4.6840 -1.1222 H 0 0 3.8441 6.5077 0.5748 H 0 0 5.2656 5.8146 1.3198 H 0 0 -0.6858 -0.7836 -1.1125 H 0 0 0.5840 0.2519 1.4867 H 0 0 -0.7884 2.3208 -1.4767 H 0 0 -1.9765 1.2479 0.1700 H 0 0 2.1974 -0.9652 -0.1042 H 0 0 1.5765 -1.6632 -1.5834 H 0 0 0.8585 -5.4228 0.8463 H 0 0 -3.7215 -5.7244 -0.3211 H 0 0 -5.1108 -2.4417 -3.4946 H 0 0 -6.8547 -1.2356 -0.9959 H 0 0 -1.4193 1.8332 2.3191 H 0 0 -1.9009 -0.9696 0.8297 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 181 > 5.70665 > -9.65645 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0612 0.2407 3.5216 N 0 0 -1.5087 0.8609 2.4531 C 0 0 -1.5509 -0.9615 3.9168 C 0 0 -0.4846 0.4521 1.6814 N 0 0 -0.4770 -1.4764 3.1737 C 0 0 -0.0155 -0.7348 2.0973 C 0 0 0.2534 -2.6294 3.3089 N 0 0 1.1419 -2.5899 2.3380 C 0 0 1.0096 -1.4747 1.5553 N 0 0 -2.0785 -1.6313 5.0050 N 0 0 -1.5937 4.7739 -1.3804 P 0 0 -0.3965 3.8621 -1.9615 O 0 0 0.3333 2.5485 -1.3731 P 0 0 -0.7938 1.3938 -1.4202 O 0 0 -1.5721 0.7077 -2.6562 P 0 0 1.1636 -1.3403 -1.8408 C 0 0 3 0 0 0 0.9091 -0.6337 -0.6162 O 0 0 1.8957 -2.6101 -1.4240 C 0 0 3 0 0 0 1.8176 -1.0759 0.4125 C 0 0 3 0 0 0 2.7124 -2.1351 -0.2396 C 0 0 3 0 0 0 -0.1538 -1.5654 -2.5704 C 0 0 -0.5565 -0.3903 -3.2669 O 0 0 -2.7540 -0.1315 -1.9396 O 0 0 -2.0725 1.7000 -3.6679 O 0 0 1.3640 2.1353 -2.5482 O 0 0 0.9751 2.7433 -0.0303 O 0 0 -2.7877 3.7226 -1.0908 O 0 0 -1.9920 5.9230 -2.2604 O 0 0 -1.1124 5.2057 0.1001 O 0 0 3.8934 -1.4998 -0.7315 O 0 0 0.9974 -3.6353 -1.0189 O 0 0 -1.9511 1.8138 2.1832 H 0 0 1.8917 -3.3494 2.1712 H 0 0 -2.8525 -1.2260 5.5136 H 0 0 -1.6990 -2.5216 5.2970 H 0 0 1.8254 -0.6990 -2.4356 H 0 0 2.5065 -3.0001 -2.2441 H 0 0 2.3964 -0.2058 0.7448 H 0 0 3.0295 -2.9458 0.4184 H 0 0 -0.9432 -1.8864 -1.8864 H 0 0 -0.0298 -2.3419 -3.3319 H 0 0 -2.5439 -0.7183 -1.1829 H 0 0 1.0195 2.0016 -3.4568 H 0 0 -2.6099 2.9512 -0.5116 H 0 0 -0.4788 5.9483 0.1948 H 0 0 4.3879 -1.1707 0.0385 H 0 0 0.3713 -3.2631 -0.3759 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 182 > 5.74669 > -9.61641 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8856 -4.1273 5.7921 N 0 0 1.0760 -2.7913 5.9041 C 0 0 0.2740 -4.6104 4.6720 C 0 0 0.7372 -1.8168 5.0384 N 0 0 -0.1197 -3.6737 3.7039 C 0 0 0.1379 -2.3340 3.9545 C 0 0 -0.7415 -3.8258 2.4882 N 0 0 -0.8568 -2.6060 2.0072 C 0 0 -0.3448 -1.6657 2.8605 N 0 0 0.0596 -5.9663 4.5106 N 0 0 1.4027 4.3540 -5.3081 P 0 0 -0.1920 4.2880 -5.0785 O 0 0 -1.0910 3.5624 -3.9520 P 0 0 -0.6032 2.0247 -3.9608 O 0 0 -1.0262 0.7543 -3.0600 P 0 0 -1.0393 1.0898 0.8572 C 0 0 3 0 0 0 -1.4494 0.1881 1.9075 O 0 0 0.4090 1.4655 1.1605 C 0 0 3 0 0 0 -0.2893 -0.2297 2.6518 C 0 0 3 0 0 0 0.9256 0.2196 1.8524 C 0 0 3 0 0 0 -1.2169 0.3796 -0.4810 C 0 0 -0.8953 1.2733 -1.5352 O 0 0 -2.6221 0.6390 -3.2972 O 0 0 -0.2619 -0.5002 -3.3709 O 0 0 -0.5046 4.1440 -2.5618 O 0 0 -2.5700 3.7507 -4.1265 O 0 0 1.8020 2.8401 -5.7116 O 0 0 2.1883 4.9111 -4.1568 O 0 0 1.5846 5.1653 -6.6932 O 0 0 2.0476 0.4893 2.6684 O 0 0 0.4275 2.5840 2.0481 O 0 0 1.5675 -2.4641 6.8140 H 0 0 -1.2986 -2.3527 1.0535 H 0 0 0.3584 -6.6091 5.2313 H 0 0 -0.3923 -6.3216 3.6789 H 0 0 -1.6889 1.9721 0.8945 H 0 0 0.9975 1.7435 0.2821 H 0 0 -0.3360 0.2463 3.6385 H 0 0 1.2111 -0.5291 1.1034 H 0 0 -2.2540 0.0440 -0.5917 H 0 0 -0.5812 -0.5093 -0.5506 H 0 0 -3.1838 1.4251 -3.1283 H 0 0 0.4560 4.0617 -2.3814 H 0 0 1.3403 2.4132 -6.4643 H 0 0 1.5204 6.1439 -6.6811 H 0 0 2.2748 -0.3327 3.1354 H 0 0 -0.1412 2.3851 2.8107 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 183 > 5.74707 > -9.61603 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8681 -4.9101 1.0714 N 0 0 -2.5391 -3.9735 0.3600 C 0 0 -0.7295 -4.5434 1.7281 C 0 0 -2.2404 -2.6714 0.1895 N 0 0 -0.3300 -3.2026 1.6151 C 0 0 -1.1142 -2.3549 0.8472 C 0 0 0.7406 -2.5217 2.1430 N 0 0 0.6107 -1.2866 1.7063 C 0 0 -0.4918 -1.1362 0.9091 N 0 0 -0.0113 -5.4634 2.4686 N 0 0 0.8477 6.1678 6.2471 P 0 0 1.6673 5.6293 4.9664 O 0 0 2.1128 4.1390 4.5391 P 0 0 2.9672 4.3359 3.1849 O 0 0 2.5703 4.9142 1.7312 P 0 0 0.0410 2.1868 0.4652 C 0 0 3 0 0 0 0.2005 0.8770 -0.1019 O 0 0 -0.9012 1.9996 1.6456 C 0 0 3 0 0 0 -0.9476 0.0773 0.2518 C 0 0 3 0 0 0 -1.8542 0.9385 1.1297 C 0 0 3 0 0 0 1.4008 2.7541 0.8438 C 0 0 1.2509 4.0937 1.2865 O 0 0 1.9946 6.3907 2.0551 O 0 0 3.6914 4.9042 0.7322 O 0 0 3.2358 3.7510 5.6356 O 0 0 0.9849 3.1549 4.4348 O 0 0 0.6613 7.7435 5.9409 O 0 0 1.4871 5.8560 7.5687 O 0 0 -0.6406 5.5675 6.0624 O 0 0 -2.8819 1.5150 0.3257 O 0 0 -1.5482 3.1903 2.0401 O 0 0 -3.4372 -4.3208 -0.1394 H 0 0 1.2830 -0.4715 1.9361 H 0 0 -0.3323 -6.4204 2.5242 H 0 0 0.8329 -5.1896 2.9529 H 0 0 -0.4155 2.8403 -0.2893 H 0 0 -0.3535 1.6006 2.5070 H 0 0 -1.4342 -0.2208 -0.6840 H 0 0 -2.3510 0.3921 1.9370 H 0 0 2.0690 2.7322 -0.0241 H 0 0 1.8729 2.1549 1.6302 H 0 0 1.2660 6.4843 2.7048 H 0 0 4.0014 4.3509 5.7621 H 0 0 0.2507 8.0157 5.0927 H 0 0 -1.2913 5.6820 6.7874 H 0 0 -2.4707 1.9492 -0.4403 H 0 0 -2.0690 3.5131 1.2852 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 184 > 5.77362 > -9.58948 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6872 -2.2075 -2.9037 N 0 0 -0.1488 -1.9568 -1.6884 C 0 0 -1.8751 -1.6213 -3.2236 C 0 0 -0.6216 -1.1706 -0.7019 N 0 0 -2.4653 -0.7974 -2.2527 C 0 0 -1.7972 -0.6238 -1.0471 C 0 0 -3.6402 -0.0882 -2.2633 N 0 0 -3.6932 0.4975 -1.0879 C 0 0 -2.6025 0.2007 -0.3075 N 0 0 -2.4647 -1.8425 -4.4540 N 0 0 0.9726 2.1803 -2.8219 P 0 0 1.5209 0.9248 -1.9666 O 0 0 3.0270 0.4905 -1.5782 P 0 0 3.5473 1.6608 -0.6001 O 0 0 3.0569 2.1753 0.8475 P 0 0 -0.6094 1.6716 2.1425 C 0 0 3 0 0 0 -1.4177 1.7744 0.9598 O 0 0 -0.5237 0.1791 2.4037 C 0 0 3 0 0 0 -2.4049 0.7205 1.0281 C 0 0 3 0 0 0 -1.9631 -0.2333 2.1481 C 0 0 3 0 0 0 0.7166 2.3948 1.9708 C 0 0 1.4748 1.8367 0.9070 O 0 0 3.7106 1.1056 1.8695 O 0 0 3.4178 3.6039 1.1388 O 0 0 2.8198 -0.7743 -0.5940 O 0 0 3.9167 0.2199 -2.7563 O 0 0 -0.6289 2.0937 -2.6258 O 0 0 1.4259 2.2227 -4.2510 O 0 0 1.3815 3.4645 -1.9297 O 0 0 -2.0931 -1.6030 1.8302 O 0 0 -0.1271 -0.0824 3.7361 O 0 0 0.7914 -2.4573 -1.4841 H 0 0 -4.4901 1.1447 -0.7468 H 0 0 -2.0082 -2.4439 -5.1259 H 0 0 -3.3463 -1.4069 -4.6891 H 0 0 -1.1498 2.1696 2.9597 H 0 0 0.1680 -0.3292 1.7247 H 0 0 -3.3480 1.1935 1.3309 H 0 0 -2.5710 -0.0519 3.0439 H 0 0 1.2978 2.3433 2.8979 H 0 0 0.5378 3.4466 1.7252 H 0 0 3.5417 0.1499 1.7300 H 0 0 2.2150 -0.6841 0.1727 H 0 0 -1.2034 2.7049 -3.1339 H 0 0 2.3103 3.7792 -1.9490 H 0 0 -1.7163 -2.1126 2.5674 H 0 0 -0.1882 -1.0423 3.8774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 185 > 5.79467 > -9.56843 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.5030 -2.2756 -1.7121 N 0 0 5.4998 -2.0092 -2.5817 C 0 0 6.1975 -2.4579 -0.3946 C 0 0 4.1808 -1.8914 -2.3355 N 0 0 4.8459 -2.3558 -0.0317 C 0 0 3.9256 -2.0796 -1.0316 C 0 0 4.2153 -2.4780 1.1833 N 0 0 2.9394 -2.2778 0.9291 C 0 0 2.7120 -2.0369 -0.3991 N 0 0 7.1874 -2.7299 0.5309 N 0 0 -3.4931 4.7053 0.5804 P 0 0 -4.1147 3.8822 1.8239 O 0 0 -5.1552 2.6491 1.8879 P 0 0 -4.2957 1.3869 1.3682 O 0 0 -2.9793 0.6530 1.9442 P 0 0 -0.8057 -1.4962 -0.4555 C 0 0 3 0 0 0 0.3681 -2.3053 -0.2549 O 0 0 -0.3939 -0.2958 -1.3177 C 0 0 3 0 0 0 1.4420 -1.7623 -1.0378 C 0 0 3 0 0 0 1.1208 -0.2855 -1.2415 C 0 0 3 0 0 0 -1.3544 -1.1165 0.9144 C 0 0 -2.5330 -0.3435 0.7532 O 0 0 -1.8505 1.8112 1.9209 O 0 0 -3.1671 -0.0051 3.2805 O 0 0 -5.3095 2.3801 3.4747 O 0 0 -6.4485 2.8814 1.1635 O 0 0 -4.7975 5.2612 -0.1950 O 0 0 -2.4931 5.7525 0.9727 O 0 0 -2.9294 3.5539 -0.4037 O 0 0 1.5331 0.5107 -0.1363 O 0 0 -0.7996 -0.5189 -2.6675 O 0 0 5.8006 -1.8728 -3.6149 H 0 0 2.1481 -2.2917 1.6661 H 0 0 8.1497 -2.7953 0.2283 H 0 0 6.9595 -2.8656 1.5066 H 0 0 -1.5506 -2.1064 -0.9806 H 0 0 -0.8498 0.6434 -0.9910 H 0 0 1.4317 -2.3003 -1.9938 H 0 0 1.6031 0.1116 -2.1399 H 0 0 -0.6132 -0.5656 1.5017 H 0 0 -1.6012 -2.0181 1.4858 H 0 0 -1.6745 2.2829 1.0792 H 0 0 -5.9773 1.7308 3.7818 H 0 0 -4.6753 5.8907 -0.9370 H 0 0 -2.4056 3.8172 -1.1901 H 0 0 1.2294 0.0876 0.6830 H 0 0 -0.4361 -1.3707 -2.9628 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 186 > 5.80966 > -9.55344 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1650 2.6390 -3.4968 N 0 0 -2.2146 1.3307 -3.1510 C 0 0 -1.1238 3.3959 -3.0456 C 0 0 -1.3531 0.6261 -2.3922 N 0 0 -0.1663 2.7532 -2.2451 C 0 0 -0.3453 1.4041 -1.9690 C 0 0 0.9777 3.2228 -1.6471 N 0 0 1.4850 2.1839 -1.0204 C 0 0 0.7200 1.0570 -1.1830 N 0 0 -1.0275 4.7367 -3.3695 N 0 0 -1.9269 -5.4692 -4.3770 P 0 0 -2.4064 -6.5872 -3.3168 O 0 0 -1.8278 -7.0113 -1.8719 P 0 0 -2.8197 -6.3066 -0.8135 O 0 0 -3.1788 -4.7723 -0.4728 P 0 0 -0.2458 -2.1612 -0.3749 C 0 0 3 0 0 0 -0.1550 -0.7786 -0.0030 O 0 0 0.4204 -2.2492 -1.7381 C 0 0 3 0 0 0 1.0361 -0.2348 -0.6079 C 0 0 3 0 0 0 1.5869 -1.2982 -1.5628 C 0 0 3 0 0 0 -1.6970 -2.6165 -0.3585 C 0 0 -1.7559 -4.0142 -0.5984 O 0 0 -4.0005 -4.2774 -1.7742 O 0 0 -3.8960 -4.5719 0.8305 O 0 0 -2.2442 -8.5704 -1.7568 O 0 0 -0.3685 -6.7406 -1.6533 O 0 0 -0.5092 -6.0340 -4.9097 O 0 0 -1.8794 -4.0679 -3.8432 O 0 0 -2.9104 -5.6685 -5.6431 O 0 0 2.0253 -0.7936 -2.8095 O 0 0 0.8570 -3.5660 -2.0181 O 0 0 -3.0630 0.7770 -3.5380 H 0 0 2.3968 2.1870 -0.4385 H 0 0 -0.2543 5.2945 -3.0332 H 0 0 -1.7383 5.1640 -3.9478 H 0 0 0.3190 -2.7541 0.3573 H 0 0 -0.2426 -1.9219 -2.5464 H 0 0 1.7528 -0.0612 0.2039 H 0 0 2.4323 -1.8226 -1.1002 H 0 0 -2.1463 -2.3931 0.6156 H 0 0 -2.2853 -2.0878 -1.1163 H 0 0 -4.9406 -4.5413 -1.8671 H 0 0 -1.7033 -9.2416 -2.2250 H 0 0 -0.4695 -6.9417 -5.2789 H 0 0 -2.8680 -5.0244 -6.3818 H 0 0 2.7494 -0.1687 -2.6338 H 0 0 1.3576 -3.5353 -2.8511 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 187 > 5.85019 > -9.51291 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.7963 -1.4985 -0.7379 N 0 0 -6.0108 -2.1304 0.1663 C 0 0 -6.3386 -0.3487 -1.3133 C 0 0 -4.7877 -1.7814 0.6094 N 0 0 -5.0700 0.1025 -0.9188 C 0 0 -4.3791 -0.6465 0.0215 C 0 0 -4.3308 1.1958 -1.3007 N 0 0 -3.2128 1.1121 -0.6106 C 0 0 -3.1953 0.0171 0.2100 N 0 0 -7.1015 0.3306 -2.2443 N 0 0 5.7134 -1.3317 -1.9193 P 0 0 6.0896 0.2064 -1.6045 O 0 0 5.1547 1.4835 -1.2871 P 0 0 4.5055 1.1574 0.1523 O 0 0 3.2974 1.8567 0.9598 P 0 0 0.0344 0.4707 1.0499 C 0 0 3 0 0 0 -1.3186 0.7315 1.4576 O 0 0 -0.0650 -0.5934 -0.0333 C 0 0 3 0 0 0 -2.1317 -0.4086 1.1059 C 0 0 3 0 0 0 -1.2046 -1.4487 0.4814 C 0 0 3 0 0 0 0.6950 1.7641 0.5940 C 0 0 1.9899 1.4964 0.0847 O 0 0 3.1639 0.9330 2.2804 O 0 0 3.4969 3.3183 1.2368 O 0 0 6.2146 2.6608 -0.9668 O 0 0 4.1631 1.8137 -2.3644 O 0 0 4.7653 -1.7679 -0.6837 O 0 0 6.8925 -2.2356 -2.1334 O 0 0 4.6891 -1.2672 -3.1671 O 0 0 -0.7339 -2.3217 1.5068 O 0 0 1.1401 -1.3115 -0.1962 O 0 0 -6.4241 -3.0395 0.5897 H 0 0 -2.3926 1.8138 -0.6722 H 0 0 -8.0106 -0.0277 -2.5030 H 0 0 -6.7589 1.1814 -2.6698 H 0 0 0.5838 0.0754 1.9133 H 0 0 -0.3408 -0.1386 -0.9926 H 0 0 -2.6078 -0.7637 2.0270 H 0 0 -1.6578 -2.0669 -0.2995 H 0 0 0.7405 2.4842 1.4190 H 0 0 0.1073 2.2401 -0.1983 H 0 0 3.0585 -0.0360 2.1704 H 0 0 6.8921 2.5123 -0.2734 H 0 0 3.9615 -1.2388 -0.4929 H 0 0 5.0505 -1.1510 -4.0715 H 0 0 -1.5012 -2.8182 1.8395 H 0 0 0.9638 -2.0398 -0.8159 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 188 > 5.88615 > -9.47695 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.6121 0.4414 3.5051 N 0 0 -5.4709 0.1379 4.1677 C 0 0 -6.5206 1.0425 2.2834 C 0 0 -4.1956 0.3478 3.7884 N 0 0 -5.2310 1.3061 1.7952 C 0 0 -4.1508 0.9380 2.5837 C 0 0 -4.7988 1.8905 0.6288 N 0 0 -3.4847 1.8804 0.7064 C 0 0 -3.0424 1.3085 1.8690 N 0 0 -7.6577 1.3732 1.5702 N 0 0 -0.0986 -2.5942 -4.0853 P 0 0 0.6394 -1.5780 -3.0741 O 0 0 0.3649 -1.2284 -1.5230 P 0 0 1.3882 -0.0249 -1.1906 O 0 0 1.5214 1.4643 -1.8011 P 0 0 0.3781 1.6815 1.2606 C 0 0 3 0 0 0 -0.8363 0.9070 1.1387 O 0 0 0.3900 2.2281 2.6854 C 0 0 3 0 0 0 -1.6647 1.1354 2.2929 C 0 0 3 0 0 0 -1.0880 2.3512 3.0008 C 0 0 3 0 0 0 0.3579 2.7889 0.2088 C 0 0 0.3042 2.2849 -1.1221 O 0 0 2.8604 2.0467 -1.1060 O 0 0 1.5315 1.5174 -3.3016 O 0 0 -1.0858 -0.5151 -1.5425 O 0 0 0.4662 -2.4024 -0.5933 O 0 0 -1.5443 -1.9140 -4.3334 O 0 0 -0.1607 -4.0195 -3.6187 O 0 0 0.6550 -2.3880 -5.4995 O 0 0 -1.3605 2.3329 4.3874 O 0 0 1.0143 1.2777 3.5489 O 0 0 -5.6029 -0.3379 5.1336 H 0 0 -2.8136 2.2714 -0.0459 H 0 0 -8.5684 1.1667 1.9573 H 0 0 -7.5864 1.8152 0.6636 H 0 0 1.2158 1.0000 1.0898 H 0 0 0.9349 3.1697 2.7971 H 0 0 -1.6261 0.2337 2.9160 H 0 0 -1.4896 3.2800 2.5777 H 0 0 1.2334 3.4388 0.3069 H 0 0 -0.5303 3.4173 0.3297 H 0 0 3.7332 1.7884 -1.4713 H 0 0 -1.2272 0.2589 -2.1280 H 0 0 -1.5827 -0.9890 -4.6572 H 0 0 1.5168 -2.8329 -5.6456 H 0 0 -0.8608 3.0620 4.7923 H 0 0 0.5958 0.4114 3.4120 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 189 > 5.92821 > -9.43489 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2189 4.0253 2.5312 N 0 0 -0.0054 2.7495 2.1398 C 0 0 1.2497 4.7126 1.9605 C 0 0 0.6645 2.0197 1.2287 N 0 0 2.0143 4.0371 0.9961 C 0 0 1.6686 2.7278 0.6908 C 0 0 3.0963 4.4388 0.2511 N 0 0 3.4010 3.3989 -0.4945 C 0 0 2.5659 2.3344 -0.2654 N 0 0 1.5165 6.0191 2.3244 N 0 0 -3.0864 -5.5369 -2.5547 P 0 0 -3.8552 -4.7061 -1.4068 O 0 0 -3.4011 -3.5371 -0.3917 P 0 0 -2.0899 -4.1441 0.3288 O 0 0 -0.9350 -3.4639 1.2283 P 0 0 1.5015 -0.9097 -0.4783 C 0 0 3 0 0 0 2.5003 -0.0018 0.0110 O 0 0 0.6217 -0.0935 -1.4131 C 0 0 3 0 0 0 2.6598 1.0590 -0.9518 C 0 0 3 0 0 0 1.6420 0.8146 -2.0669 C 0 0 3 0 0 0 0.7578 -1.5406 0.6897 C 0 0 -0.2309 -2.4321 0.2014 O 0 0 -1.7572 -2.5058 2.2391 O 0 0 -0.0010 -4.4325 1.8927 O 0 0 -2.8091 -2.3904 -1.3649 O 0 0 -4.4706 -3.0675 0.5502 O 0 0 -2.4466 -4.4017 -3.5116 O 0 0 -3.9411 -6.5326 -3.2841 O 0 0 -1.7966 -6.1819 -1.8264 O 0 0 1.0610 2.0022 -2.5689 O 0 0 -0.0239 -0.9211 -2.3636 O 0 0 -0.8359 2.2494 2.6263 H 0 0 4.2070 3.3584 -1.2148 H 0 0 2.2790 6.5281 1.8982 H 0 0 0.9421 6.4704 3.0231 H 0 0 2.0064 -1.7053 -1.0429 H 0 0 -0.1418 0.4794 -0.8762 H 0 0 3.6788 0.9833 -1.3498 H 0 0 2.1262 0.2997 -2.9061 H 0 0 1.4624 -2.0807 1.3321 H 0 0 0.2783 -0.7760 1.3095 H 0 0 -2.2117 -2.9104 3.0085 H 0 0 -3.4356 -1.8033 -1.8390 H 0 0 -1.8597 -3.7234 -3.1144 H 0 0 -1.9097 -7.0042 -1.3038 H 0 0 0.3751 1.7461 -3.2085 H 0 0 -0.5013 -0.3408 -2.9805 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 190 > 5.95251 > -9.41059 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9067 -2.2833 2.7244 N 0 0 -2.4060 -2.0613 1.4869 C 0 0 -2.1222 -2.0098 3.8059 C 0 0 -1.1933 -1.5894 1.1422 N 0 0 -0.8348 -1.5100 3.5535 C 0 0 -0.4528 -1.3309 2.2307 C 0 0 0.1787 -1.1420 4.4045 N 0 0 1.1561 -0.7451 3.6191 C 0 0 0.8223 -0.8367 2.2914 N 0 0 -2.5885 -2.2201 5.0902 N 0 0 0.8832 4.2141 -2.0135 P 0 0 -0.6840 4.4845 -2.2807 O 0 0 -1.9737 3.5333 -2.4638 P 0 0 -1.5292 2.4880 -3.6110 O 0 0 -1.2668 0.8964 -3.6116 P 0 0 1.3369 -0.5969 -1.0966 C 0 0 3 0 0 0 0.9342 0.0727 0.1126 O 0 0 1.8118 -1.9639 -0.6372 C 0 0 3 0 0 0 1.7103 -0.4642 1.2032 C 0 0 3 0 0 0 2.5335 -1.6288 0.6534 C 0 0 3 0 0 0 0.1711 -0.6597 -2.0707 C 0 0 -0.1615 0.6681 -2.4563 O 0 0 -2.6293 0.2884 -2.9858 O 0 0 -0.8992 0.3349 -4.9549 O 0 0 -1.9980 2.6533 -1.1074 O 0 0 -3.2549 4.2592 -2.7534 O 0 0 0.8940 3.2080 -0.7487 O 0 0 1.7106 5.4520 -1.8270 O 0 0 1.3393 3.2724 -3.2445 O 0 0 3.8516 -1.1646 0.3639 O 0 0 2.6303 -2.6109 -1.5883 O 0 0 -3.0725 -2.2951 0.6638 H 0 0 2.1207 -0.3839 3.9498 H 0 0 -3.5231 -2.5796 5.2289 H 0 0 -2.0062 -2.0121 5.8902 H 0 0 2.1515 -0.0119 -1.5430 H 0 0 0.9562 -2.6136 -0.4185 H 0 0 2.3444 0.3500 1.5730 H 0 0 2.6246 -2.4882 1.3246 H 0 0 -0.7102 -1.1099 -1.6035 H 0 0 0.4397 -1.2348 -2.9620 H 0 0 -2.9375 0.6148 -2.1136 H 0 0 -2.3551 3.0576 -0.2883 H 0 0 1.7512 2.9835 -0.3287 H 0 0 1.5162 3.6864 -4.1158 H 0 0 4.2690 -0.9305 1.2106 H 0 0 3.4093 -2.0497 -1.7434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 191 > 5.95385 > -9.40925 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3762 0.1708 3.4671 N 0 0 -1.4804 -0.2615 2.1890 C 0 0 -0.2064 -0.0408 4.1345 C 0 0 -0.5605 -0.8918 1.4338 N 0 0 0.8152 -0.7073 3.4398 C 0 0 0.5694 -1.0911 2.1283 C 0 0 2.0800 -1.0791 3.8246 N 0 0 2.5909 -1.6837 2.7744 C 0 0 1.7144 -1.7195 1.7199 N 0 0 -0.0499 0.3824 5.4409 N 0 0 -3.2647 4.5105 -2.1442 P 0 0 -3.3556 2.9970 -1.5993 O 0 0 -2.2575 1.9223 -1.1115 P 0 0 -0.9840 2.1622 -2.0688 O 0 0 0.4887 1.5056 -2.0859 P 0 0 1.6523 -1.9139 -1.7999 C 0 0 3 0 0 0 2.0275 -1.2878 -0.5620 O 0 0 0.5451 -2.8866 -1.4064 C 0 0 3 0 0 0 2.0018 -2.3226 0.4348 C 0 0 3 0 0 0 1.0066 -3.3882 -0.0439 C 0 0 3 0 0 0 1.3432 -0.8590 -2.8528 C 0 0 0.2405 -0.0387 -2.4928 O 0 0 1.1529 2.1605 -3.4083 O 0 0 1.2767 1.7155 -0.8256 O 0 0 -1.7720 2.4911 0.3213 O 0 0 -2.7545 0.5063 -1.0789 O 0 0 -2.2245 5.2453 -1.1487 O 0 0 -4.5851 5.2132 -2.2743 O 0 0 -2.4375 4.4088 -3.5289 O 0 0 1.6938 -4.6256 -0.2126 O 0 0 -0.7132 -2.2421 -1.2705 O 0 0 -2.4356 -0.0742 1.7113 H 0 0 3.5828 -2.1120 2.7203 H 0 0 -0.8111 0.8559 5.9079 H 0 0 0.8183 0.2235 5.9340 H 0 0 2.5264 -2.4860 -2.1403 H 0 0 0.4333 -3.6831 -2.1484 H 0 0 3.0163 -2.7376 0.4930 H 0 0 0.1770 -3.5620 0.6488 H 0 0 1.0986 -1.3409 -3.8045 H 0 0 2.2263 -0.2305 -3.0119 H 0 0 0.6792 2.0816 -4.2636 H 0 0 -1.4329 3.4084 0.3858 H 0 0 -1.3089 4.9008 -1.0812 H 0 0 -2.9090 4.1300 -4.3424 H 0 0 2.0147 -4.9010 0.6633 H 0 0 -0.5964 -1.4723 -0.6879 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 192 > 5.9772 > -9.3859 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6231 -3.8282 0.1339 N 0 0 -2.6398 -3.2204 0.8380 C 0 0 -4.2650 -3.1195 -0.8391 C 0 0 -2.1741 -1.9630 0.7190 N 0 0 -3.8535 -1.7926 -1.0417 C 0 0 -2.8285 -1.2994 -0.2460 C 0 0 -4.2892 -0.8319 -1.9220 N 0 0 -3.5443 0.2226 -1.6709 C 0 0 -2.6394 -0.0106 -0.6667 N 0 0 -5.2743 -3.6957 -1.5878 N 0 0 5.2169 1.7679 -2.3636 P 0 0 4.0304 0.6819 -2.2510 O 0 0 2.5307 0.7756 -1.6646 P 0 0 2.7088 1.2770 -0.1414 O 0 0 3.1271 0.4934 1.2073 P 0 0 -0.0408 0.7630 1.4508 C 0 0 3 0 0 0 -0.4491 0.3105 0.1499 O 0 0 -1.3412 1.0823 2.1666 C 0 0 3 0 0 0 -1.6854 0.9722 -0.1844 C 0 0 3 0 0 0 -2.1515 1.7300 1.0595 C 0 0 3 0 0 0 0.7900 -0.3066 2.1459 C 0 0 1.9739 -0.6189 1.4179 O 0 0 4.4075 -0.3846 0.7520 O 0 0 3.3846 1.3829 2.3892 O 0 0 1.9056 2.0642 -2.4145 O 0 0 1.7261 -0.4813 -1.8268 O 0 0 5.6129 2.0811 -0.8279 O 0 0 4.8864 2.9881 -3.1728 O 0 0 6.4866 0.9308 -2.9084 O 0 0 -1.7818 3.1020 0.9264 O 0 0 -1.1397 1.9215 3.2834 O 0 0 -2.1638 -3.8289 1.5994 H 0 0 -3.6123 1.1750 -2.1794 H 0 0 -5.5386 -4.6563 -1.4167 H 0 0 -5.7449 -3.1678 -2.3104 H 0 0 0.5600 1.6701 1.3174 H 0 0 -1.8343 0.1612 2.4990 H 0 0 -1.4697 1.6476 -1.0209 H 0 0 -3.2292 1.6941 1.2461 H 0 0 0.2229 -1.2395 2.2257 H 0 0 1.0695 0.0061 3.1571 H 0 0 4.3214 -0.9858 -0.0180 H 0 0 2.3843 2.9190 -2.3672 H 0 0 5.8566 1.3351 -0.2394 H 0 0 6.5458 0.7310 -3.8668 H 0 0 -2.2990 3.4727 0.1909 H 0 0 -2.0162 2.1842 3.6121 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 193 > 5.98983 > -9.37327 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3618 1.1462 6.2322 N 0 0 -2.1998 0.8386 5.6121 C 0 0 -4.4784 1.3310 5.4719 C 0 0 -1.9646 0.6835 4.2965 N 0 0 -4.3407 1.1810 4.0830 C 0 0 -3.0856 0.8629 3.5818 C 0 0 -5.2544 1.2979 3.0650 N 0 0 -4.5718 1.0588 1.9672 C 0 0 -3.2515 0.7815 2.2250 N 0 0 -5.6883 1.6522 6.0579 N 0 0 -1.0421 4.3936 3.3802 P 0 0 0.1788 3.3879 3.6959 O 0 0 1.1339 3.2546 4.9897 P 0 0 2.1818 2.0859 4.6266 O 0 0 2.9641 1.6537 3.2851 P 0 0 -0.0207 -0.0983 1.4518 C 0 0 3 0 0 0 -0.9746 0.9734 1.6253 O 0 0 -0.8395 -1.3834 1.4985 C 0 0 3 0 0 0 -2.2686 0.5129 1.1907 C 0 0 3 0 0 0 -2.0939 -0.9470 0.7687 C 0 0 3 0 0 0 1.0686 0.0296 2.5038 C 0 0 1.8128 1.2149 2.2378 O 0 0 3.5004 3.0485 2.6677 O 0 0 4.0372 0.6242 3.4947 O 0 0 2.0277 4.6011 4.9516 O 0 0 0.4046 3.0472 6.2853 O 0 0 -0.3426 5.8506 3.3308 O 0 0 -2.2008 4.3029 4.3297 O 0 0 -1.4208 4.1164 1.8350 O 0 0 -3.2020 -1.7826 1.0199 O 0 0 -1.1569 -1.7614 2.8308 O 0 0 -1.3444 0.6984 6.2637 H 0 0 -4.9742 1.0700 0.9632 H 0 0 -5.7456 1.7535 7.0620 H 0 0 -6.5144 1.7909 5.4921 H 0 0 0.4079 0.0404 0.4507 H 0 0 -0.3434 -2.2303 1.0148 H 0 0 -2.5549 1.1233 0.3255 H 0 0 -1.8877 -0.9741 -0.3095 H 0 0 1.7492 -0.8263 2.4633 H 0 0 0.6465 0.1115 3.5096 H 0 0 2.8488 3.7371 2.4175 H 0 0 2.5403 4.8178 4.1450 H 0 0 0.4133 5.9923 2.7222 H 0 0 -1.9873 3.3468 1.6162 H 0 0 -3.9547 -1.4311 0.5147 H 0 0 -0.3407 -2.0864 3.2471 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 194 > 6.03021 > -9.33289 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1692 -2.5604 1.6576 N 0 0 -3.8401 -2.3061 1.6843 C 0 0 -5.9631 -1.8052 0.8454 C 0 0 -3.1467 -1.3771 0.9994 N 0 0 -5.3349 -0.8054 0.0859 C 0 0 -3.9604 -0.6559 0.2136 C 0 0 -5.8407 0.1066 -0.8081 N 0 0 -4.7986 0.7981 -1.2149 C 0 0 -3.6336 0.3753 -0.6257 N 0 0 -7.3266 -2.0253 0.7836 N 0 0 6.8107 1.2681 -1.8827 P 0 0 5.4038 0.7254 -1.3110 O 0 0 4.2474 -0.1611 -2.0037 P 0 0 3.0825 -0.2544 -0.8916 O 0 0 3.0553 -0.9649 0.5578 P 0 0 -0.2350 0.2120 -0.1873 C 0 0 3 0 0 0 -1.3607 -0.0909 -1.0258 O 0 0 -0.7836 1.0758 0.9374 C 0 0 3 0 0 0 -2.3315 0.9645 -0.8763 C 0 0 3 0 0 0 -1.8019 1.9178 0.1967 C 0 0 3 0 0 0 0.4279 -1.0766 0.2789 C 0 0 1.5451 -0.7838 1.1039 O 0 0 3.1779 -2.5417 0.2188 O 0 0 4.1102 -0.4659 1.5037 O 0 0 3.6222 0.8314 -3.1160 O 0 0 4.7081 -1.4849 -2.5404 O 0 0 7.4979 1.9649 -0.5956 O 0 0 6.7052 2.1635 -3.0827 O 0 0 7.7067 -0.0566 -2.1100 O 0 0 -2.8103 2.4172 1.0536 O 0 0 0.2336 1.8734 1.5149 O 0 0 -3.2568 -2.9362 2.3470 H 0 0 -4.8259 1.6121 -1.9267 H 0 0 -7.7414 -2.7549 1.3470 H 0 0 -7.9132 -1.4637 0.1813 H 0 0 0.4881 0.7885 -0.7793 H 0 0 -1.2535 0.4830 1.7296 H 0 0 -2.3940 1.4831 -1.8405 H 0 0 -1.3123 2.7775 -0.2778 H 0 0 0.7227 -1.6826 -0.5845 H 0 0 -0.2732 -1.6876 0.8569 H 0 0 2.5536 -2.9497 -0.4176 H 0 0 3.2972 1.7130 -2.8347 H 0 0 7.6041 1.4396 0.2259 H 0 0 7.5494 -0.6033 -2.9090 H 0 0 -2.3740 2.9455 1.7434 H 0 0 -0.1895 2.4650 2.1601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 195 > 6.05644 > -9.30666 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.2848 -0.9203 -0.6468 N 0 0 5.6269 -0.8457 0.5342 C 0 0 5.5625 -1.1109 -1.7887 C 0 0 4.3036 -0.9335 0.7677 N 0 0 4.1694 -1.2154 -1.6540 C 0 0 3.6313 -1.1173 -0.3793 C 0 0 3.1758 -1.4067 -2.5833 N 0 0 2.0572 -1.4234 -1.8899 C 0 0 2.2780 -1.2500 -0.5496 N 0 0 6.1892 -1.1953 -3.0178 N 0 0 -3.2317 3.2743 3.5728 P 0 0 -3.6293 2.7094 2.1162 O 0 0 -3.2151 3.1676 0.6247 P 0 0 -4.0849 2.1907 -0.3231 O 0 0 -3.9978 0.5978 -0.5758 P 0 0 -1.0267 -1.2912 0.1394 C 0 0 3 0 0 0 0.1467 -0.4621 0.0362 O 0 0 -0.5173 -2.7226 0.1656 C 0 0 3 0 0 0 1.2838 -1.2128 0.5079 C 0 0 3 0 0 0 0.7557 -2.5697 0.9710 C 0 0 3 0 0 0 -1.9624 -1.0055 -1.0251 C 0 0 -2.4395 0.3303 -0.9061 O 0 0 -4.2049 -0.0312 0.9001 O 0 0 -4.9602 0.0854 -1.6080 O 0 0 -3.9490 4.5976 0.4547 O 0 0 -1.7397 3.1779 0.3532 O 0 0 -3.6703 4.8297 3.5262 O 0 0 -3.8180 2.5088 4.7233 O 0 0 -1.6177 3.3412 3.5726 O 0 0 1.6641 -3.6311 0.7575 O 0 0 -1.4373 -3.6043 0.7815 O 0 0 6.2511 -0.6952 1.4083 H 0 0 1.0693 -1.5568 -2.3080 H 0 0 5.6521 -1.3387 -3.8623 H 0 0 7.1956 -1.1160 -3.0726 H 0 0 -1.5237 -1.0272 1.0814 H 0 0 -0.3009 -3.1076 -0.8370 H 0 0 1.7184 -0.6593 1.3476 H 0 0 0.5266 -2.5349 2.0434 H 0 0 -2.8021 -1.7080 -1.0395 H 0 0 -1.4339 -1.0734 -1.9809 H 0 0 -3.6246 0.2730 1.6300 H 0 0 -3.7778 5.1254 -0.3541 H 0 0 -3.3200 5.3997 2.8089 H 0 0 -1.1088 2.5183 3.7334 H 0 0 1.2053 -4.4578 0.9846 H 0 0 -1.6325 -3.2685 1.6728 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 196 > 6.12089 > -9.24221 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1920 -1.2363 -3.4489 N 0 0 -3.3420 -0.0362 -2.8404 C 0 0 -2.5836 -2.2468 -2.7630 C 0 0 -2.9620 0.3336 -1.6024 N 0 0 -2.1508 -1.9642 -1.4585 C 0 0 -2.3661 -0.6868 -0.9652 C 0 0 -1.5210 -2.7413 -0.5188 N 0 0 -1.3535 -1.9535 0.5228 C 0 0 -1.8297 -0.6907 0.2987 N 0 0 -2.4070 -3.4897 -3.3412 N 0 0 1.4103 0.5913 -2.4546 P 0 0 2.5564 1.4596 -1.7309 O 0 0 3.9842 1.1157 -1.0713 P 0 0 3.6762 0.0296 0.0784 O 0 0 3.1387 0.1429 1.5936 P 0 0 -0.2498 2.1623 1.6313 C 0 0 3 0 0 0 -0.9638 1.4558 0.5935 O 0 0 -0.7831 1.6307 2.9577 C 0 0 3 0 0 0 -1.8082 0.4522 1.1910 C 0 0 3 0 0 0 -1.2625 0.2392 2.5979 C 0 0 3 0 0 0 1.2491 1.9597 1.4142 C 0 0 1.5890 0.5837 1.4913 O 0 0 3.0358 -1.4076 2.0467 O 0 0 3.9919 0.9821 2.5004 O 0 0 4.7435 0.2431 -2.2007 O 0 0 4.7591 2.3108 -0.5970 O 0 0 2.0522 0.2025 -3.8862 O 0 0 0.0807 1.2798 -2.5576 O 0 0 1.3761 -0.8158 -1.6634 O 0 0 -2.2449 -0.2336 3.4979 O 0 0 -1.8918 2.4466 3.3399 O 0 0 -3.8331 0.7294 -3.4313 H 0 0 -0.8899 -2.2584 1.4502 H 0 0 -2.7302 -3.6521 -4.2850 H 0 0 -1.9553 -4.2366 -2.8312 H 0 0 -0.4787 3.2276 1.5116 H 0 0 -0.0558 1.6545 3.7742 H 0 0 -2.8356 0.8374 1.2260 H 0 0 -0.4111 -0.4476 2.6191 H 0 0 1.8123 2.5176 2.1690 H 0 0 1.5324 2.3262 0.4251 H 0 0 2.5050 -2.0250 1.4998 H 0 0 4.3457 -0.6037 -2.4934 H 0 0 2.9123 -0.2657 -3.9190 H 0 0 0.9294 -0.8566 -0.7917 H 0 0 -2.5708 -1.0838 3.1571 H 0 0 -2.2967 2.0333 4.1216 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 197 > 6.13055 > -9.23255 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6232 -0.5026 -3.6538 N 0 0 -2.3313 0.6463 -3.0002 C 0 0 -2.8198 -1.6390 -2.9247 C 0 0 -2.1961 0.8504 -1.6760 N 0 0 -2.7010 -1.5332 -1.5303 C 0 0 -2.3914 -0.2915 -0.9975 C 0 0 -2.8355 -2.4642 -0.5306 N 0 0 -2.6106 -1.8041 0.5863 C 0 0 -2.3170 -0.4873 0.3599 N 0 0 -3.1195 -2.8364 -3.5465 N 0 0 1.7251 -0.4609 -2.1463 P 0 0 3.1621 -0.5671 -1.4225 O 0 0 4.4133 0.4470 -1.3364 P 0 0 4.0074 1.5394 -0.2252 O 0 0 3.3545 1.4951 1.2473 P 0 0 0.0287 1.3543 2.1782 C 0 0 3 0 0 0 -0.7478 1.1247 0.9809 O 0 0 -0.9404 1.1757 3.3372 C 0 0 3 0 0 0 -2.0210 0.5472 1.3331 C 0 0 3 0 0 0 -1.8921 0.1278 2.7946 C 0 0 3 0 0 0 1.1789 0.3506 2.1969 C 0 0 2.0280 0.5896 1.0804 O 0 0 4.3510 0.5583 2.1085 O 0 0 3.1164 2.8496 1.8510 O 0 0 5.5646 -0.4401 -0.6303 O 0 0 4.8250 1.0297 -2.6577 O 0 0 1.1860 1.0127 -1.7581 O 0 0 0.7743 -1.5719 -1.8086 O 0 0 2.0588 -0.3293 -3.7215 O 0 0 -3.1299 0.1360 3.4767 O 0 0 -1.6243 2.4125 3.5360 O 0 0 -2.1862 1.5182 -3.6288 H 0 0 -2.6506 -2.2414 1.5740 H 0 0 -3.1923 -2.8716 -4.5541 H 0 0 -3.2609 -3.6779 -3.0043 H 0 0 0.4137 2.3771 2.1128 H 0 0 -0.4650 0.8987 4.2823 H 0 0 -2.7958 1.3146 1.2097 H 0 0 -1.4335 -0.8613 2.9041 H 0 0 0.8157 -0.6767 2.0972 H 0 0 1.7539 0.4252 3.1257 H 0 0 4.4793 -0.3764 1.8455 H 0 0 5.3625 -0.9307 0.1927 H 0 0 1.7445 1.7922 -1.9636 H 0 0 2.2706 -1.1405 -4.2306 H 0 0 -3.7223 -0.4842 3.0191 H 0 0 -2.3256 2.2512 4.1903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 198 > 6.13533 > -9.22777 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4924 -2.4993 6.1816 N 0 0 0.1101 -1.3589 5.7691 C 0 0 -0.9172 -3.3924 5.2413 C 0 0 0.3674 -0.9489 4.5119 N 0 0 -0.6952 -3.0596 3.8961 C 0 0 -0.0672 -1.8539 3.6212 C 0 0 -0.9901 -3.7260 2.7312 N 0 0 -0.5502 -2.9442 1.7681 C 0 0 0.0109 -1.7942 2.2548 N 0 0 -1.5372 -4.5705 5.6126 N 0 0 -2.1772 5.5080 -3.3465 P 0 0 -1.7621 4.0215 -2.8812 O 0 0 -0.5964 3.4969 -1.8976 P 0 0 -0.6887 1.8892 -1.9699 O 0 0 -0.6919 0.8562 -3.2095 P 0 0 0.8652 -0.6621 -0.8321 C 0 0 3 0 0 0 -0.1008 -0.5910 0.2314 O 0 0 2.0311 -1.4431 -0.2489 C 0 0 3 0 0 0 0.5970 -0.7069 1.4898 C 0 0 3 0 0 0 2.0766 -0.9173 1.1724 C 0 0 3 0 0 0 0.2474 -1.3260 -2.0549 C 0 0 -0.8798 -0.5998 -2.5345 O 0 0 -2.1275 1.1221 -3.9063 O 0 0 0.4769 0.9862 -4.1430 O 0 0 0.7659 3.8380 -2.6984 O 0 0 -0.6538 4.0578 -0.5065 O 0 0 -0.9295 5.9947 -4.2522 O 0 0 -2.5299 6.4464 -2.2294 O 0 0 -3.3556 5.2852 -4.4289 O 0 0 2.7383 0.3465 1.2003 O 0 0 3.2347 -1.2477 -0.9603 O 0 0 0.4272 -0.6859 6.5583 H 0 0 -0.6139 -3.1633 0.7111 H 0 0 -1.6775 -4.7739 6.5928 H 0 0 -1.8503 -5.2313 4.9145 H 0 0 1.1676 0.3622 -1.0779 H 0 0 1.8065 -2.5162 -0.2353 H 0 0 0.4146 0.2202 2.0450 H 0 0 2.6074 -1.5856 1.8573 H 0 0 -0.1169 -2.3268 -1.8007 H 0 0 0.9782 -1.4278 -2.8637 H 0 0 -2.9374 1.0608 -3.3564 H 0 0 0.8746 3.5024 -3.6137 H 0 0 -0.6485 5.4378 -5.0091 H 0 0 -4.2638 5.0998 -4.1083 H 0 0 2.7101 0.6680 2.1177 H 0 0 3.4554 -0.3015 -0.9202 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 199 > 6.13706 > -9.22604 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2870 4.0057 -2.0495 N 0 0 0.0621 3.1169 -1.0909 C 0 0 -0.7082 3.5328 -3.2574 C 0 0 0.0549 1.7723 -1.1483 N 0 0 -0.7493 2.1389 -3.4209 C 0 0 -0.3649 1.3441 -2.3490 C 0 0 -1.1149 1.3631 -4.4936 N 0 0 -0.9571 0.1230 -4.0861 C 0 0 -0.5082 0.0548 -2.7902 N 0 0 -1.0749 4.4009 -4.2689 N 0 0 -1.2220 1.4778 3.2476 P 0 0 0.0327 0.4715 3.1395 O 0 0 1.5970 0.6878 3.4741 P 0 0 2.2968 -0.6648 2.9328 O 0 0 1.9506 -2.2168 3.2149 P 0 0 0.4484 -1.1766 0.1580 C 0 0 3 0 0 0 0.8771 -1.0158 -1.2106 O 0 0 -1.0792 -1.1518 0.1368 C 0 0 3 0 0 0 -0.2498 -1.1920 -2.0868 C 0 0 3 0 0 0 -1.3924 -1.7225 -1.2285 C 0 0 3 0 0 0 1.0984 -2.4416 0.7153 C 0 0 0.8356 -2.5921 2.1036 O 0 0 3.2778 -3.0020 2.7258 O 0 0 1.5401 -2.5224 4.6263 O 0 0 2.0679 1.7977 2.3972 O 0 0 1.9039 1.0218 4.9040 O 0 0 -2.5194 0.5569 2.9694 O 0 0 -1.1262 2.6815 2.3550 O 0 0 -1.3373 1.8326 4.8194 O 0 0 -2.6697 -1.3428 -1.6999 O 0 0 -1.6713 -1.9096 1.1723 O 0 0 0.3918 3.5470 -0.1514 H 0 0 -1.1531 -0.7611 -4.6776 H 0 0 -1.0307 5.3986 -4.1123 H 0 0 -1.3864 4.0481 -5.1636 H 0 0 0.8150 -0.3157 0.7228 H 0 0 -1.4510 -0.1243 0.2197 H 0 0 0.0344 -1.9274 -2.8487 H 0 0 -1.3596 -2.8186 -1.1947 H 0 0 2.1777 -2.4199 0.5276 H 0 0 0.7208 -3.3308 0.1990 H 0 0 4.0555 -3.0332 3.3225 H 0 0 1.8418 2.7385 2.5576 H 0 0 -2.6590 -0.2437 3.5183 H 0 0 -1.4133 1.1001 5.4673 H 0 0 -3.3268 -1.6578 -1.0565 H 0 0 -2.6346 -1.8783 1.0458 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 200 > 6.20952 > -9.15358 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5148 0.7484 -2.1275 N 0 0 2.2274 0.5477 -1.7639 C 0 0 4.4457 -0.1848 -1.7770 C 0 0 1.6996 -0.4818 -1.0767 N 0 0 3.9942 -1.3025 -1.0572 C 0 0 2.6425 -1.3776 -0.7510 C 0 0 4.6633 -2.3962 -0.5651 N 0 0 3.7412 -3.1203 0.0308 C 0 0 2.4977 -2.5457 -0.0513 N 0 0 5.7744 -0.0217 -2.1208 N 0 0 -2.1797 4.8813 3.3108 P 0 0 -2.7178 3.6009 2.4866 O 0 0 -2.2262 2.9560 1.0917 P 0 0 -3.2767 1.7647 0.8059 O 0 0 -3.3453 0.6572 -0.3671 P 0 0 -0.7909 -2.0783 0.7118 C 0 0 3 0 0 0 0.5624 -2.0615 1.1915 O 0 0 -0.7429 -2.7539 -0.6510 C 0 0 3 0 0 0 1.2958 -3.1126 0.5323 C 0 0 3 0 0 0 0.3273 -3.8011 -0.4298 C 0 0 3 0 0 0 -1.3374 -0.6601 0.6767 C 0 0 -2.7022 -0.6718 0.2942 O 0 0 -4.9192 0.2887 -0.4299 O 0 0 -2.7519 1.0703 -1.6821 O 0 0 -2.6210 4.0755 -0.0064 O 0 0 -0.7808 2.5523 1.0708 O 0 0 -2.6478 6.1360 2.4066 O 0 0 -0.7181 4.8401 3.6454 O 0 0 -3.1755 4.9412 4.5827 O 0 0 0.9144 -4.2114 -1.6487 O 0 0 -1.9909 -3.3379 -0.9769 O 0 0 1.5289 1.3204 -2.0665 H 0 0 3.9128 -4.0612 0.5361 H 0 0 6.4637 -0.7121 -1.8563 H 0 0 6.0603 0.7987 -2.6377 H 0 0 -1.3953 -2.6771 1.4061 H 0 0 -0.4672 -2.0615 -1.4540 H 0 0 1.6184 -3.8175 1.3076 H 0 0 -0.1138 -4.6868 0.0438 H 0 0 -1.2547 -0.2028 1.6689 H 0 0 -0.7579 -0.0385 -0.0136 H 0 0 -5.5266 0.8921 -0.9086 H 0 0 -3.5466 4.3983 -0.0422 H 0 0 -2.3656 7.0390 2.6655 H 0 0 -2.9958 5.5908 5.2956 H 0 0 1.6131 -4.8533 -1.4347 H 0 0 -1.8731 -3.8316 -1.8062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 201 > 6.23977 > -9.12333 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.2858 0.5156 -3.2398 N 0 0 -3.0107 0.6569 -2.8083 C 0 0 -5.2578 0.2331 -2.3257 C 0 0 -2.5308 0.5568 -1.5545 N 0 0 -4.8593 0.1075 -0.9855 C 0 0 -3.5145 0.2789 -0.6861 C 0 0 -5.5778 -0.1676 0.1523 N 0 0 -4.6912 -0.1656 1.1236 C 0 0 -3.4247 0.1018 0.6685 N 0 0 -6.5748 0.0792 -2.7166 N 0 0 3.5800 -1.8672 -1.5406 P 0 0 3.9993 -0.9408 -0.2890 O 0 0 5.0008 0.3185 -0.1640 P 0 0 4.3435 1.4703 -1.0811 O 0 0 2.9714 2.3120 -0.9791 P 0 0 -0.1002 0.8739 0.9530 C 0 0 3 0 0 0 -1.4572 1.3048 1.1361 O 0 0 -0.1788 -0.6044 0.6057 C 0 0 3 0 0 0 -2.2484 0.1615 1.5157 C 0 0 3 0 0 0 -1.3268 -1.0585 1.4827 C 0 0 3 0 0 0 0.5765 1.7308 -0.1061 C 0 0 1.9168 1.3042 -0.2850 O 0 0 3.2823 3.4007 0.1761 O 0 0 2.5192 2.9079 -2.2811 O 0 0 4.7617 0.8321 1.3503 O 0 0 6.4319 0.0042 -0.4903 O 0 0 2.9759 -0.8252 -2.6193 O 0 0 2.6538 -2.9995 -1.2035 O 0 0 4.9763 -2.3283 -2.2098 O 0 0 -1.9538 -2.2244 0.9849 O 0 0 1.0241 -1.2720 0.9398 O 0 0 -2.2787 0.8809 -3.5768 H 0 0 -4.9048 -0.3515 2.1675 H 0 0 -6.8222 0.1787 -3.6917 H 0 0 -7.2940 -0.1291 -2.0372 H 0 0 0.4342 1.0045 1.9038 H 0 0 -0.3895 -0.7755 -0.4555 H 0 0 -2.5993 0.3384 2.5395 H 0 0 -0.9673 -1.2804 2.4954 H 0 0 0.5537 2.7836 0.1979 H 0 0 0.0509 1.6631 -1.0642 H 0 0 3.5980 3.0911 1.0512 H 0 0 3.8443 1.0038 1.6520 H 0 0 3.5292 -0.0687 -2.9084 H 0 0 5.4737 -3.0704 -1.8051 H 0 0 -1.2768 -2.9195 0.9251 H 0 0 0.8911 -2.2193 0.7658 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 202 > 6.26508 > -9.09802 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.5857 -4.0428 0.5030 N 0 0 4.2442 -4.0098 0.6791 C 0 0 6.1442 -3.2113 -0.4230 C 0 0 3.3317 -3.2457 0.0502 N 0 0 5.2747 -2.3713 -1.1362 C 0 0 3.9181 -2.4446 -0.8515 C 0 0 5.5145 -1.4397 -2.1163 N 0 0 4.3303 -0.9582 -2.4253 C 0 0 3.3278 -1.5342 -1.6866 N 0 0 7.5091 -3.2080 -0.6401 N 0 0 -2.4032 1.7598 -0.4270 P 0 0 -3.5690 1.2995 0.5857 O 0 0 -3.6846 0.1490 1.7082 P 0 0 -2.8099 -1.0900 1.1536 O 0 0 -2.6012 -2.5769 1.7536 P 0 0 0.1428 -1.9071 -0.4861 C 0 0 3 0 0 0 1.3383 -1.1125 -0.5031 O 0 0 0.3392 -2.9717 -1.5531 C 0 0 3 0 0 0 1.9220 -1.2027 -1.8188 C 0 0 3 0 0 0 1.0611 -2.1791 -2.6239 C 0 0 3 0 0 0 -0.1027 -2.4534 0.9109 C 0 0 -1.3298 -3.1677 0.9460 O 0 0 -2.0262 -2.3212 3.2441 O 0 0 -3.8206 -3.4510 1.7048 O 0 0 -2.7934 0.7221 2.9301 O 0 0 -5.0940 -0.2017 2.0883 O 0 0 -2.3452 0.5904 -1.5397 O 0 0 -2.5968 3.1349 -0.9976 O 0 0 -1.0355 1.5647 0.4106 O 0 0 1.7826 -3.0008 -3.5201 O 0 0 -0.9003 -3.4710 -2.0197 O 0 0 3.8531 -4.6910 1.4268 H 0 0 4.1377 -0.1993 -3.1715 H 0 0 7.9222 -2.5936 -1.3288 H 0 0 8.1010 -3.8306 -0.1074 H 0 0 -0.6991 -1.2629 -0.7621 H 0 0 0.9415 -3.8142 -1.1971 H 0 0 1.8689 -0.2022 -2.2646 H 0 0 0.3312 -1.6178 -3.2208 H 0 0 0.6999 -3.1350 1.2112 H 0 0 -0.1018 -1.6362 1.6412 H 0 0 -2.6548 -2.0916 3.9608 H 0 0 -1.8628 0.9804 2.7597 H 0 0 -1.8058 0.7291 -2.3472 H 0 0 -0.8308 0.6838 0.7894 H 0 0 2.3354 -3.6098 -3.0023 H 0 0 -0.7129 -4.0472 -2.7803 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 203 > 6.26675 > -9.09635 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6859 2.1486 4.8607 N 0 0 0.5382 2.4059 4.3423 C 0 0 -1.5798 1.4415 4.1105 C 0 0 1.0348 2.0543 3.1405 N 0 0 -1.1599 1.0274 2.8371 C 0 0 0.1243 1.3642 2.4360 C 0 0 -1.8003 0.3130 1.8539 N 0 0 -0.9242 0.2135 0.8766 C 0 0 0.2569 0.8370 1.1778 N 0 0 -2.8402 1.1511 4.5973 N 0 0 7.3396 -0.1143 -0.8333 P 0 0 7.7883 -0.5364 -2.3233 O 0 0 7.0374 -0.4124 -3.7458 P 0 0 5.5099 -0.8394 -3.4493 O 0 0 4.2564 -1.0547 -4.4438 P 0 0 1.5928 -0.3307 -1.6389 C 0 0 3 0 0 0 1.0703 0.8695 -1.0381 O 0 0 2.0588 -1.2110 -0.4814 C 0 0 3 0 0 0 1.4505 0.9228 0.3507 C 0 0 3 0 0 0 2.4364 -0.2123 0.5943 C 0 0 3 0 0 0 2.6497 0.0499 -2.6719 C 0 0 2.9714 -1.0867 -3.4615 O 0 0 4.1265 0.3579 -5.2213 O 0 0 4.3709 -2.2505 -5.3437 O 0 0 6.9418 1.1838 -3.9857 O 0 0 7.6961 -1.1689 -4.8625 O 0 0 6.2784 -1.2597 -0.4149 O 0 0 6.8210 1.2877 -0.6985 O 0 0 8.6221 -0.4449 0.0917 O 0 0 3.7591 0.2700 0.3790 O 0 0 3.0912 -2.1193 -0.7953 O 0 0 1.2072 2.9710 4.9823 H 0 0 -1.0953 -0.2979 -0.0608 H 0 0 -3.1034 1.4660 5.5210 H 0 0 -3.5006 0.6262 4.0402 H 0 0 0.7693 -0.8333 -2.1606 H 0 0 1.2012 -1.7966 -0.1280 H 0 0 1.8927 1.9102 0.5250 H 0 0 2.4027 -0.6437 1.5996 H 0 0 3.5503 0.4541 -2.1996 H 0 0 2.2565 0.8322 -3.3306 H 0 0 4.7307 0.5413 -5.9720 H 0 0 6.5252 1.7417 -3.2948 H 0 0 6.5517 -2.2004 -0.4643 H 0 0 9.3704 0.1889 0.1082 H 0 0 3.9434 0.9324 1.0667 H 0 0 3.9007 -1.6086 -0.9659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 204 > 6.29321 > -9.06989 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6975 6.0100 0.3725 N 0 0 3.5105 5.1368 -0.2678 C 0 0 1.5818 5.5305 0.9946 C 0 0 3.3826 3.8016 -0.3908 N 0 0 1.3550 4.1472 0.9247 C 0 0 2.2757 3.3720 0.2352 C 0 0 0.3464 3.3632 1.4294 N 0 0 0.6449 2.1376 1.0539 C 0 0 1.8067 2.0874 0.3307 N 0 0 0.7208 6.3819 1.6616 N 0 0 -3.5888 -2.5120 -2.0704 P 0 0 -3.3228 -3.9636 -1.4173 O 0 0 -2.0200 -4.9150 -1.4278 P 0 0 -1.5623 -5.0258 0.1145 O 0 0 -1.0466 -3.9334 1.1851 P 0 0 1.5719 -1.2492 0.0040 C 0 0 3 0 0 0 2.2767 -0.1902 0.6742 O 0 0 0.8625 -0.5992 -1.1765 C 0 0 3 0 0 0 2.4375 0.9112 -0.2437 C 0 0 3 0 0 0 1.8740 0.4498 -1.5865 C 0 0 3 0 0 0 0.6358 -1.9452 0.9805 C 0 0 -0.0068 -3.0331 0.3358 O 0 0 -2.3318 -2.9721 1.3823 O 0 0 -0.5072 -4.5248 2.4549 O 0 0 -2.6361 -6.3797 -1.7299 O 0 0 -0.9365 -4.4953 -2.3778 O 0 0 -5.0314 -2.0691 -1.4941 O 0 0 -3.4827 -2.4804 -3.5674 O 0 0 -2.5567 -1.5380 -1.2997 O 0 0 1.2976 1.4930 -2.3458 O 0 0 0.5955 -1.5159 -2.2208 O 0 0 4.3813 5.5732 -0.7452 H 0 0 0.0559 1.2596 1.2785 H 0 0 0.9188 7.3728 1.6904 H 0 0 -0.1045 6.0217 2.1214 H 0 0 2.3118 -1.9766 -0.3554 H 0 0 -0.0845 -0.1312 -0.8866 H 0 0 3.5096 1.1231 -0.3229 H 0 0 2.6702 -0.0042 -2.1896 H 0 0 1.2020 -2.3163 1.8420 H 0 0 -0.1166 -1.2481 1.3648 H 0 0 -2.3097 -2.2895 2.0863 H 0 0 -3.3467 -6.7227 -1.1472 H 0 0 -5.4584 -1.2636 -1.8559 H 0 0 -2.5715 -1.5104 -0.3196 H 0 0 0.8757 1.0890 -3.1232 H 0 0 1.4318 -1.9397 -2.4777 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 205 > 6.33945 > -9.02365 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4061 -3.6850 0.1036 N 0 0 0.9902 -2.4681 -0.0001 C 0 0 -0.8624 -3.7629 0.6004 C 0 0 0.4872 -1.2628 0.3264 N 0 0 -1.4786 -2.5572 0.9716 C 0 0 -0.7596 -1.3815 0.8070 C 0 0 -2.7212 -2.2944 1.4959 N 0 0 -2.7585 -0.9880 1.6473 C 0 0 -1.5953 -0.3880 1.2402 N 0 0 -1.5007 -4.9826 0.7270 N 0 0 0.1161 7.5688 0.5158 P 0 0 0.9844 7.0159 1.7570 O 0 0 2.3994 6.2436 1.8222 P 0 0 2.2320 4.9940 0.8182 O 0 0 3.2663 3.8528 0.3403 P 0 0 0.2294 2.4635 0.2662 C 0 0 3 0 0 0 -0.7909 1.4622 0.0285 O 0 0 0.1814 2.7611 1.7649 C 0 0 3 0 0 0 -1.3397 1.0386 1.2876 C 0 0 3 0 0 0 -0.3359 1.4606 2.3457 C 0 0 3 0 0 0 1.5693 1.8994 -0.2057 C 0 0 2.4250 2.9308 -0.6841 O 0 0 4.2736 4.6580 -0.6366 O 0 0 3.9513 3.1150 1.4541 O 0 0 3.4126 7.2321 1.0413 O 0 0 2.8390 5.8744 3.2091 O 0 0 -0.4014 6.2299 -0.2276 O 0 0 0.8349 8.5315 -0.3839 O 0 0 -1.2291 8.1600 1.1867 O 0 0 -0.9252 1.6429 3.6169 O 0 0 -0.7653 3.8094 1.9750 O 0 0 1.9984 -2.4655 -0.4002 H 0 0 -3.5939 -0.4266 2.0434 H 0 0 -1.0230 -5.8287 0.4479 H 0 0 -2.4408 -5.0370 1.0950 H 0 0 -0.0374 3.3446 -0.3276 H 0 0 1.1298 3.0777 2.2033 H 0 0 -2.3055 1.5418 1.4217 H 0 0 0.4873 0.7425 2.4383 H 0 0 1.4132 1.2109 -1.0431 H 0 0 2.0788 1.3279 0.5773 H 0 0 3.8977 5.1686 -1.3849 H 0 0 3.1884 7.5165 0.1298 H 0 0 -0.8983 5.5634 0.2931 H 0 0 -1.2022 9.0504 1.5970 H 0 0 -1.3046 0.7900 3.8887 H 0 0 -0.8755 3.9083 2.9363 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 206 > 6.36612 > -8.99698 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5522 -5.1197 4.7928 N 0 0 -1.4979 -4.7629 3.8938 C 0 0 0.7166 -4.6483 4.6277 C 0 0 -1.3728 -3.9755 2.8097 N 0 0 0.9530 -3.8167 3.5217 C 0 0 -0.1130 -3.5337 2.6781 C 0 0 2.0946 -3.1885 3.0891 N 0 0 1.7324 -2.5330 2.0086 C 0 0 0.4034 -2.7125 1.7121 N 0 0 1.7176 -4.9811 5.5210 N 0 0 -2.2432 -0.5883 4.7306 P 0 0 -2.3390 0.9212 4.1711 O 0 0 -1.9204 1.5598 2.7497 P 0 0 -2.8174 0.7389 1.6877 O 0 0 -3.2623 1.0909 0.1762 P 0 0 -2.5122 -2.3378 -0.0678 C 0 0 3 0 0 0 -1.6238 -1.7856 0.9294 O 0 0 -1.7173 -3.4440 -0.7519 C 0 0 3 0 0 0 -0.2607 -2.0910 0.5807 C 0 0 3 0 0 0 -0.3041 -2.8997 -0.7147 C 0 0 3 0 0 0 -2.9105 -1.2231 -1.0349 C 0 0 -3.8108 -0.3162 -0.4035 O 0 0 -4.6169 1.9471 0.3983 O 0 0 -2.2158 1.7851 -0.6458 O 0 0 -2.6162 3.0186 2.7820 O 0 0 -0.4498 1.5665 2.4535 O 0 0 -0.6574 -0.8955 4.7420 O 0 0 -3.0778 -1.5795 3.9739 O 0 0 -2.6158 -0.4619 6.2973 O 0 0 0.6767 -3.9080 -0.8273 O 0 0 -1.8244 -4.6334 0.0221 O 0 0 -2.4893 -5.1646 4.0727 H 0 0 2.3822 -1.9181 1.4006 H 0 0 2.6568 -4.6282 5.3974 H 0 0 1.5071 -5.5814 6.3065 H 0 0 -3.3927 -2.7183 0.4611 H 0 0 -2.0661 -3.6776 -1.7621 H 0 0 0.2473 -1.1341 0.4099 H 0 0 -0.1756 -2.2126 -1.5605 H 0 0 -2.0397 -0.6740 -1.4059 H 0 0 -3.4391 -1.6420 -1.8970 H 0 0 -5.0428 2.3677 -0.3786 H 0 0 -2.1878 3.7369 3.2944 H 0 0 -0.0589 -0.2821 5.2189 H 0 0 -2.7329 -1.2814 6.8235 H 0 0 1.5468 -3.4753 -0.7923 H 0 0 -1.2038 -5.2805 -0.3543 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 207 > 6.4321 > -8.931 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7753 -0.3596 -0.6204 N 0 0 5.1022 -0.6937 0.5061 C 0 0 5.0741 -0.2013 -1.7807 C 0 0 3.7817 -0.9051 0.6663 N 0 0 3.6855 -0.3991 -1.7204 C 0 0 3.1306 -0.7385 -0.4953 C 0 0 2.7104 -0.3229 -2.6853 N 0 0 1.5876 -0.6133 -2.0626 C 0 0 1.7879 -0.8723 -0.7334 N 0 0 5.7183 0.1354 -2.9569 N 0 0 -0.8607 2.2340 2.8124 P 0 0 -2.2862 2.0662 2.0776 O 0 0 -3.1390 3.0781 1.1542 P 0 0 -4.3806 2.1909 0.6188 O 0 0 -4.3926 0.6938 0.0056 P 0 0 -1.5171 -1.3127 -0.1453 C 0 0 3 0 0 0 -0.3900 -0.4319 0.0121 O 0 0 -0.9368 -2.6515 -0.5699 C 0 0 3 0 0 0 0.7848 -1.2304 0.2519 C 0 0 3 0 0 0 0.3367 -2.6921 0.2470 C 0 0 3 0 0 0 -2.4940 -0.7258 -1.1537 C 0 0 -2.9418 0.5401 -0.6866 O 0 0 -4.3112 -0.2357 1.3268 O 0 0 -5.5622 0.4005 -0.8880 O 0 0 -3.8222 4.0890 2.2138 O 0 0 -2.3469 3.7495 0.0697 O 0 0 -0.5787 0.7663 3.4278 O 0 0 -0.8028 3.3554 3.8081 O 0 0 0.2095 2.3497 1.6075 O 0 0 1.2836 -3.5870 -0.3021 O 0 0 -1.7908 -3.7289 -0.2332 O 0 0 5.7093 -0.8061 1.3979 H 0 0 0.6110 -0.6500 -2.5250 H 0 0 5.1966 0.2499 -3.8155 H 0 0 6.7212 0.2649 -2.9581 H 0 0 -2.0006 -1.3906 0.8353 H 0 0 -0.7172 -2.7000 -1.6425 H 0 0 1.1761 -0.9503 1.2361 H 0 0 0.1124 -3.0261 1.2679 H 0 0 -3.3482 -1.3896 -1.3201 H 0 0 -2.0004 -0.5509 -2.1148 H 0 0 -3.5977 -0.0696 1.9790 H 0 0 -4.3644 3.7180 2.9421 H 0 0 -0.6029 -0.0106 2.8294 H 0 0 1.1414 2.5703 1.8197 H 0 0 2.0856 -3.5349 0.2456 H 0 0 -2.6238 -3.6075 -0.7195 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 208 > 6.44576 > -8.91734 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7734 2.0409 -1.3710 N 0 0 0.6848 1.2520 -1.2165 C 0 0 2.9985 1.5354 -1.0495 C 0 0 0.6219 -0.0184 -0.7762 N 0 0 3.0417 0.2146 -0.5753 C 0 0 1.8442 -0.4806 -0.4712 C 0 0 4.0946 -0.5704 -0.1725 N 0 0 3.5521 -1.7193 0.1664 C 0 0 2.1897 -1.7191 -0.0005 N 0 0 4.1411 2.3007 -1.1913 N 0 0 -2.2467 -10.1763 -0.8888 P 0 0 -2.5040 -8.9416 0.1177 O 0 0 -3.2899 -7.5472 -0.0880 P 0 0 -2.9586 -6.6912 1.2392 O 0 0 -1.5568 -6.2558 1.9119 P 0 0 -1.0018 -2.8258 0.0044 C 0 0 3 0 0 0 0.0973 -2.4074 0.8411 O 0 0 -0.3836 -3.2218 -1.3320 C 0 0 3 0 0 0 1.3371 -2.8651 0.2675 C 0 0 3 0 0 0 0.9864 -3.7279 -0.9415 C 0 0 3 0 0 0 -1.8030 -3.8985 0.7469 C 0 0 -1.0078 -5.0543 0.9778 O 0 0 -2.0057 -5.5201 3.2808 O 0 0 -0.5770 -7.3759 2.1095 O 0 0 -2.4486 -6.8056 -1.2505 O 0 0 -4.7544 -7.6945 -0.3817 O 0 0 -1.5364 -11.3022 0.0262 O 0 0 -1.4863 -9.8148 -2.1313 O 0 0 -3.7245 -10.7760 -1.1490 O 0 0 1.9194 -3.6207 -2.0000 O 0 0 -1.1192 -4.2043 -2.0309 O 0 0 -0.2636 1.7056 -1.4836 H 0 0 4.0903 -2.5837 0.5308 H 0 0 4.0706 3.2471 -1.5400 H 0 0 5.0478 1.9223 -0.9517 H 0 0 -1.6585 -1.9594 -0.1355 H 0 0 -0.2857 -2.3501 -1.9893 H 0 0 1.8468 -3.4658 1.0299 H 0 0 0.9414 -4.7846 -0.6542 H 0 0 -2.6902 -4.1838 0.1732 H 0 0 -2.1252 -3.5013 1.7147 H 0 0 -2.2452 -6.0696 4.0570 H 0 0 -1.4845 -6.6723 -1.1294 H 0 0 -1.1844 -12.1102 -0.4042 H 0 0 -4.2759 -11.0298 -0.3786 H 0 0 1.5655 -4.1238 -2.7531 H 0 0 -1.9987 -3.8335 -2.2163 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 209 > 6.54272 > -8.82038 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0446 -4.1772 2.1260 N 0 0 0.0691 -3.2763 2.3913 C 0 0 2.0994 -3.7918 1.3505 C 0 0 -0.0271 -1.9960 1.9857 N 0 0 2.0967 -2.4704 0.8780 C 0 0 1.0267 -1.6599 1.2262 C 0 0 2.9929 -1.7761 0.1000 N 0 0 2.4795 -0.5698 -0.0226 C 0 0 1.2819 -0.4542 0.6293 N 0 0 3.1196 -4.6757 1.0536 N 0 0 -2.8828 -2.3467 -0.4811 P 0 0 -2.6864 -0.7853 -0.8328 O 0 0 -2.3800 -0.0431 -2.2323 P 0 0 -2.0295 1.4740 -1.8145 O 0 0 -1.4732 2.7238 -2.6703 P 0 0 0.7306 2.8571 -0.2097 C 0 0 3 0 0 0 0.5669 1.4631 -0.5319 O 0 0 1.4048 2.8276 1.1547 C 0 0 3 0 0 0 0.4231 0.7137 0.6918 C 0 0 3 0 0 0 0.7491 1.6518 1.8521 C 0 0 3 0 0 0 -0.6356 3.5454 -0.2637 C 0 0 -1.0258 3.8516 -1.6025 O 0 0 -0.0765 2.1846 -3.2829 O 0 0 -2.4263 3.2231 -3.7186 O 0 0 -0.9517 -0.6582 -2.6747 O 0 0 -3.4619 -0.1776 -3.2636 O 0 0 -3.3069 -2.3317 1.0790 O 0 0 -1.7012 -3.2196 -0.7883 O 0 0 -4.2465 -2.7758 -1.2325 O 0 0 -0.4600 2.0588 2.4865 O 0 0 1.3069 4.0411 1.8650 O 0 0 -0.7435 -3.6371 3.0123 H 0 0 2.9295 0.2468 -0.5703 H 0 0 3.0858 -5.6181 1.4177 H 0 0 3.8972 -4.3898 0.4745 H 0 0 1.3916 3.3069 -0.9587 H 0 0 2.4687 2.5986 1.0074 H 0 0 -0.6113 0.3541 0.7283 H 0 0 1.3913 1.2167 2.6247 H 0 0 -0.6018 4.5044 0.2606 H 0 0 -1.4267 2.9420 0.1911 H 0 0 0.5995 1.8081 -2.6812 H 0 0 -0.2018 -0.6129 -2.0444 H 0 0 -4.0760 -1.7884 1.3540 H 0 0 -4.2172 -2.9710 -2.1937 H 0 0 -0.8602 1.2671 2.8845 H 0 0 1.6685 3.8904 2.7553 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 210 > 6.55868 > -8.80442 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9005 -3.8647 4.1783 N 0 0 1.9608 -2.5942 4.6419 C 0 0 1.5677 -4.0699 2.8713 C 0 0 1.7301 -1.4443 3.9796 N 0 0 1.3084 -2.9332 2.0911 C 0 0 1.4051 -1.6912 2.7008 C 0 0 0.9593 -2.7966 0.7698 N 0 0 0.8464 -1.4996 0.5783 C 0 0 1.1026 -0.7848 1.7181 N 0 0 1.4930 -5.3483 2.3514 N 0 0 -1.4170 5.2702 2.3266 P 0 0 -2.0457 6.1783 1.1514 O 0 0 -2.3329 5.8965 -0.4105 P 0 0 -1.1453 4.9161 -0.8896 O 0 0 -0.7655 4.3294 -2.3450 P 0 0 0.4762 2.1152 0.1492 C 0 0 3 0 0 0 -0.0335 1.1780 1.1111 O 0 0 1.9555 1.7983 -0.0117 C 0 0 3 0 0 0 1.0724 0.6588 1.8765 C 0 0 3 0 0 0 2.3209 1.4007 1.4027 C 0 0 3 0 0 0 -0.3260 2.0229 -1.1391 C 0 0 0.1183 3.0055 -2.0624 O 0 0 -2.1669 3.7623 -2.9210 O 0 0 -0.1017 5.3269 -3.2505 O 0 0 -3.6275 4.9273 -0.3851 O 0 0 -2.5031 7.1337 -1.2432 O 0 0 -1.9664 5.9676 3.6771 O 0 0 0.0756 5.1266 2.2651 O 0 0 -2.2307 3.8763 2.2604 O 0 0 3.4960 0.6182 1.4640 O 0 0 2.6791 2.9356 -0.4427 O 0 0 2.2313 -2.4907 5.6873 H 0 0 0.5837 -1.0318 -0.3600 H 0 0 1.6856 -6.1413 2.9476 H 0 0 1.2476 -5.4988 1.3823 H 0 0 0.3595 3.1223 0.5641 H 0 0 2.1357 0.9803 -0.7182 H 0 0 0.8717 0.8675 2.9331 H 0 0 2.4798 2.2962 2.0168 H 0 0 -1.3942 2.1366 -0.9250 H 0 0 -0.2090 1.0377 -1.6025 H 0 0 -2.6918 3.1309 -2.3854 H 0 0 -3.5884 4.1007 0.1416 H 0 0 -2.9324 6.1008 3.7826 H 0 0 -1.9290 3.1252 2.8146 H 0 0 4.2178 1.1412 1.0761 H 0 0 3.6219 2.6982 -0.4468 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 211 > 6.5713 > -8.7918 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.1361 -0.5319 -0.7901 N 0 0 4.6541 -1.6294 -1.4198 C 0 0 4.3055 0.1667 0.0369 C 0 0 3.4197 -2.1645 -1.3547 N 0 0 2.9933 -0.3107 0.1767 C 0 0 2.6367 -1.4476 -0.5331 C 0 0 1.9319 0.1471 0.9177 N 0 0 0.9508 -0.6926 0.6642 C 0 0 1.3181 -1.6657 -0.2246 N 0 0 4.7501 1.2942 0.7014 N 0 0 -1.1069 5.0453 1.0741 P 0 0 -2.0357 3.7431 1.2782 O 0 0 -1.6698 2.1782 1.4243 P 0 0 -3.0980 1.4408 1.5557 O 0 0 -3.5109 -0.1121 1.7182 P 0 0 -1.8391 -2.8248 -0.5863 C 0 0 3 0 0 0 -0.6137 -2.9618 0.1576 O 0 0 -1.4834 -2.0018 -1.8148 C 0 0 3 0 0 0 0.4998 -2.7515 -0.7386 C 0 0 3 0 0 0 -0.1035 -2.5379 -2.1290 C 0 0 3 0 0 0 -2.9303 -2.2325 0.2982 C 0 0 -2.6776 -0.8555 0.5496 O 0 0 -2.7497 -0.5577 3.0741 O 0 0 -4.9918 -0.3572 1.7188 O 0 0 -1.1677 1.7712 -0.0576 O 0 0 -0.6973 1.8655 2.5241 O 0 0 -0.0756 5.0227 2.3170 O 0 0 -1.8737 6.3300 0.9441 O 0 0 -0.1759 4.7070 -0.2019 O 0 0 0.6369 -1.6837 -2.9771 O 0 0 -2.3800 -2.2365 -2.8835 O 0 0 5.3577 -2.1454 -2.0642 H 0 0 -0.0370 -0.6369 1.0972 H 0 0 4.1316 1.8104 1.3123 H 0 0 5.7022 1.6078 0.5719 H 0 0 -2.1513 -3.8367 -0.8761 H 0 0 -1.4423 -0.9243 -1.6232 H 0 0 1.1236 -3.6529 -0.7150 H 0 0 -0.1918 -3.5032 -2.6432 H 0 0 -2.9719 -2.7646 1.2544 H 0 0 -3.9036 -2.3113 -0.1967 H 0 0 -2.9299 -1.4454 3.4508 H 0 0 -1.7555 1.9484 -0.8225 H 0 0 0.4669 4.2199 2.4683 H 0 0 0.3708 3.8927 -0.1882 H 0 0 0.5977 -0.7820 -2.6162 H 0 0 -3.2627 -1.9499 -2.5933 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 212 > 6.66788 > -8.69522 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9680 4.0953 -4.3256 N 0 0 -0.8313 4.0100 -2.9811 C 0 0 -1.0357 2.9418 -5.0511 C 0 0 -0.7486 2.9081 -2.2103 N 0 0 -0.9585 1.7339 -4.3405 C 0 0 -0.8214 1.7981 -2.9617 C 0 0 -0.9925 0.4269 -4.7608 N 0 0 -0.8777 -0.2894 -3.6628 C 0 0 -0.7719 0.4930 -2.5436 N 0 0 -1.1740 2.9768 -6.4259 N 0 0 1.2890 2.4479 5.5370 P 0 0 0.7138 1.0004 5.1160 O 0 0 0.8542 0.1541 3.7493 P 0 0 -0.0351 -1.1671 4.0035 O 0 0 -0.2670 -2.5024 3.1272 P 0 0 -0.5219 -2.2707 -0.7786 C 0 0 3 0 0 0 -1.4089 -1.1499 -0.9862 O 0 0 0.8955 -1.7574 -1.0264 C 0 0 3 0 0 0 -0.6333 0.0499 -1.1654 C 0 0 3 0 0 0 0.7848 -0.2820 -0.7181 C 0 0 3 0 0 0 -0.8090 -2.8705 0.5968 C 0 0 -0.5006 -1.9416 1.6279 O 0 0 1.2077 -3.1636 3.0564 O 0 0 -1.3408 -3.4161 3.6415 O 0 0 -0.0214 1.0023 2.6875 O 0 0 2.2682 -0.1122 3.3225 O 0 0 0.4835 3.4781 4.5879 O 0 0 2.7838 2.5643 5.4662 O 0 0 0.6669 2.7176 7.0033 O 0 0 1.7872 0.4712 -1.3715 O 0 0 1.8764 -2.3805 -0.2203 O 0 0 -0.7820 4.9576 -2.4556 H 0 0 -0.8659 -1.3699 -3.6264 H 0 0 -1.2257 3.8678 -6.9005 H 0 0 -1.2226 2.1212 -6.9624 H 0 0 -0.7730 -3.0268 -1.5315 H 0 0 1.1848 -1.9029 -2.0740 H 0 0 -1.0725 0.8287 -0.5322 H 0 0 0.8997 -0.1188 0.3588 H 0 0 -1.8731 -3.1140 0.6846 H 0 0 -0.2292 -3.7882 0.7413 H 0 0 1.5412 -3.6604 3.8336 H 0 0 -0.9545 1.2126 2.9043 H 0 0 -0.4970 3.4524 4.5853 H 0 0 0.9809 3.4920 7.5172 H 0 0 1.6266 1.4085 -1.1680 H 0 0 1.8739 -3.3281 -0.4384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 213 > 6.74386 > -8.61924 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6468 -0.0370 3.6431 N 0 0 -1.5945 -0.4317 2.3497 C 0 0 -0.4801 0.0737 4.3401 C 0 0 -0.5159 -0.7430 1.6064 N 0 0 0.7060 -0.2342 3.6554 C 0 0 0.6094 -0.6237 2.3262 C 0 0 2.0172 -0.2277 4.0643 N 0 0 2.7042 -0.6094 3.0097 C 0 0 1.8975 -0.8592 1.9291 N 0 0 -0.4815 0.4704 5.6644 N 0 0 -4.0409 1.2436 -1.5932 P 0 0 -2.6209 1.7104 -2.1934 O 0 0 -1.3980 2.5448 -1.5549 P 0 0 -0.3537 2.7309 -2.7641 O 0 0 0.3678 1.7563 -3.8251 P 0 0 1.5017 -1.2111 -1.5114 C 0 0 3 0 0 0 1.8841 -0.4077 -0.3806 O 0 0 0.9597 -2.4839 -0.8871 C 0 0 3 0 0 0 2.3751 -1.3057 0.6350 C 0 0 3 0 0 0 1.9452 -2.7234 0.2443 C 0 0 3 0 0 0 0.4918 -0.4620 -2.3655 C 0 0 1.1594 0.6394 -2.9689 O 0 0 -0.8548 0.9724 -4.5372 O 0 0 1.2470 2.4980 -4.7927 O 0 0 -2.0107 4.0303 -1.3686 O 0 0 -0.8182 1.9633 -0.2990 O 0 0 -4.8365 2.6301 -1.3523 O 0 0 -3.9598 0.3618 -0.3820 O 0 0 -4.8177 0.5839 -2.8468 O 0 0 3.0842 -3.4282 -0.2481 O 0 0 0.8768 -3.5565 -1.8011 O 0 0 -2.5516 -0.5099 1.8475 H 0 0 3.7790 -0.7238 2.9705 H 0 0 -1.3584 0.6789 6.1217 H 0 0 0.3844 0.5522 6.1797 H 0 0 2.4054 -1.4059 -2.1044 H 0 0 -0.0392 -2.3076 -0.4748 H 0 0 3.4676 -1.2077 0.6404 H 0 0 1.5171 -3.3169 1.0580 H 0 0 -0.3413 -0.0975 -1.7624 H 0 0 0.1068 -1.1119 -3.1571 H 0 0 -1.5148 0.5064 -3.9814 H 0 0 -2.4090 4.4795 -2.1443 H 0 0 -4.9431 3.2513 -2.1037 H 0 0 -4.5959 -0.3334 -3.1143 H 0 0 3.7054 -3.5285 0.4934 H 0 0 1.7766 -3.7553 -2.1111 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 214 > 6.75516 > -8.60794 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5803 -4.5631 2.0833 N 0 0 1.2977 -3.4472 1.8145 C 0 0 -0.7471 -4.4345 2.3711 C 0 0 0.8831 -2.1666 1.7866 N 0 0 -1.2807 -3.1361 2.3651 C 0 0 -0.4261 -2.0832 2.0703 C 0 0 -2.5511 -2.6734 2.6112 N 0 0 -2.4720 -1.3677 2.4717 C 0 0 -1.2054 -0.9599 2.1425 N 0 0 -1.5197 -5.5439 2.6592 N 0 0 -0.0679 1.3874 -5.5782 P 0 0 -0.3684 0.1928 -4.5393 O 0 0 -0.8536 0.1492 -3.0027 P 0 0 0.3198 0.8846 -2.1763 O 0 0 1.8593 0.4785 -1.9170 P 0 0 1.2107 1.3841 1.2508 C 0 0 3 0 0 0 0.1396 0.5001 0.8588 O 0 0 0.6840 2.1608 2.4596 C 0 0 3 0 0 0 -0.8150 0.4182 1.9322 C 0 0 3 0 0 0 -0.2063 1.1368 3.1358 C 0 0 3 0 0 0 1.6154 2.2518 0.0666 C 0 0 2.4428 1.5453 -0.8530 O 0 0 1.7592 -0.9031 -1.0829 O 0 0 2.6828 0.3580 -3.1677 O 0 0 -2.0708 1.2103 -2.9325 O 0 0 -1.1983 -1.2201 -2.4928 O 0 0 -1.5327 1.9576 -5.9568 O 0 0 0.7503 0.9875 -6.7718 O 0 0 0.5798 2.5745 -4.6946 O 0 0 0.6034 0.2565 3.9068 O 0 0 -0.0847 3.2933 2.0704 O 0 0 2.3471 -3.6077 1.5921 H 0 0 -3.2912 -0.6724 2.5971 H 0 0 -1.0956 -6.4616 2.6619 H 0 0 -2.5013 -5.4463 2.8808 H 0 0 2.0442 0.7368 1.5507 H 0 0 1.5060 2.5116 3.0908 H 0 0 -1.7044 0.9564 1.5810 H 0 0 -0.9788 1.5637 3.7829 H 0 0 2.2100 3.1018 0.4165 H 0 0 0.7459 2.6480 -0.4672 H 0 0 1.2275 -0.9296 -0.2598 H 0 0 -1.8970 2.1468 -3.1655 H 0 0 -2.1351 2.2493 -5.2409 H 0 0 1.5287 2.5212 -4.4522 H 0 0 1.0037 0.7804 4.6215 H 0 0 -0.7662 3.0055 1.4403 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 215 > 6.80535 > -8.55775 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3852 5.0363 -0.0421 N 0 0 1.5135 4.4595 -0.5181 C 0 0 -0.4656 4.2840 0.7136 C 0 0 1.9442 3.1938 -0.3577 N 0 0 -0.1056 2.9471 0.9430 C 0 0 1.0761 2.4853 0.3815 C 0 0 -0.7190 1.9519 1.6618 N 0 0 0.0758 0.9098 1.5476 C 0 0 1.1537 1.1630 0.7394 N 0 0 -1.6268 4.8294 1.2283 N 0 0 -4.0522 -0.4997 0.2238 P 0 0 -3.1995 -1.0396 -1.0357 O 0 0 -1.6536 -0.8348 -1.4558 P 0 0 -0.8385 -1.5606 -0.2673 O 0 0 -0.6512 -3.1156 0.1223 P 0 0 2.5863 -1.9767 -0.0893 C 0 0 3 0 0 0 1.8487 -1.0935 0.7643 O 0 0 2.6475 -1.2658 -1.4338 C 0 0 3 0 0 0 2.2393 0.2479 0.4237 C 0 0 3 0 0 0 2.6624 0.2070 -1.0516 C 0 0 3 0 0 0 2.0069 -3.3878 -0.0385 C 0 0 0.7198 -3.5416 -0.6206 O 0 0 -0.3012 -3.0638 1.7001 O 0 0 -1.8395 -3.9689 -0.2166 O 0 0 -1.4847 -1.8361 -2.7139 O 0 0 -1.2619 0.5876 -1.7274 O 0 0 -3.7204 1.0794 0.3020 O 0 0 -5.5166 -0.8227 0.1553 O 0 0 -3.2893 -1.1153 1.5083 O 0 0 3.9893 0.7096 -1.1731 O 0 0 1.4957 -1.5276 -2.2191 O 0 0 2.1552 5.1046 -1.1084 H 0 0 -0.0877 -0.0463 2.0253 H 0 0 -2.2551 4.2701 1.7890 H 0 0 -1.8506 5.7971 1.0403 H 0 0 3.6012 -2.0200 0.3299 H 0 0 3.5244 -1.5848 -2.0067 H 0 0 3.0712 0.5330 1.0805 H 0 0 2.0176 0.8014 -1.7074 H 0 0 2.6749 -4.0614 -0.5859 H 0 0 1.9711 -3.7467 0.9951 H 0 0 -0.2894 -3.9015 2.2101 H 0 0 -0.6407 -1.8312 -3.2133 H 0 0 -4.2303 1.6413 0.9233 H 0 0 -2.3288 -0.9495 1.6145 H 0 0 3.9732 1.6407 -0.8925 H 0 0 1.5908 -1.0335 -3.0513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 216 > 6.83319 > -8.52991 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8594 -5.1199 2.0586 N 0 0 -1.4875 -4.1715 1.1673 C 0 0 -2.2889 -4.7256 3.2915 C 0 0 -1.4754 -2.8333 1.3173 N 0 0 -2.3134 -3.3461 3.5502 C 0 0 -1.9028 -2.4856 2.5407 C 0 0 -2.6836 -2.6395 4.6686 N 0 0 -2.5005 -1.3769 4.3499 C 0 0 -2.0313 -1.2295 3.0694 N 0 0 -2.6796 -5.6560 4.2365 N 0 0 -5.6325 5.8580 -2.2629 P 0 0 -4.7973 4.5391 -1.8599 O 0 0 -3.6828 4.2658 -0.7267 P 0 0 -3.2255 2.7367 -0.9562 O 0 0 -2.7038 1.9433 -2.2608 P 0 0 -1.1472 0.5877 0.2672 C 0 0 3 0 0 0 -2.1953 0.0463 1.0898 O 0 0 0.1346 0.1904 0.9793 C 0 0 3 0 0 0 -1.7301 0.0510 2.4549 C 0 0 3 0 0 0 -0.2399 0.3978 2.4352 C 0 0 3 0 0 0 -1.2528 0.0379 -1.1476 C 0 0 -2.4797 0.4220 -1.7617 O 0 0 -4.0317 1.8335 -3.1783 O 0 0 -1.5302 2.5727 -2.9542 O 0 0 -2.4061 5.1234 -1.2252 O 0 0 -4.1253 4.5736 0.6744 O 0 0 -6.3498 6.3036 -0.8838 O 0 0 -6.5812 5.6725 -3.4113 O 0 0 -4.5228 7.0084 -2.4955 O 0 0 -0.0836 1.7728 2.7838 O 0 0 1.2505 0.9525 0.5702 O 0 0 -1.1551 -4.5409 0.2031 H 0 0 -2.6880 -0.5325 4.9994 H 0 0 -2.6469 -6.6409 4.0114 H 0 0 -2.9977 -5.3618 5.1500 H 0 0 -1.2606 1.6776 0.2519 H 0 0 0.3576 -0.8680 0.8055 H 0 0 -2.3171 0.8094 2.9871 H 0 0 0.3800 -0.1895 3.1197 H 0 0 -1.2431 -1.0567 -1.1339 H 0 0 -0.4179 0.3759 -1.7696 H 0 0 -4.8437 1.4435 -2.7904 H 0 0 -2.0544 4.9680 -2.1275 H 0 0 -5.7957 6.4543 -0.0885 H 0 0 -4.0373 7.0330 -3.3473 H 0 0 -0.3619 1.8699 3.7106 H 0 0 1.0669 1.8850 0.7760 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 217 > 6.83343 > -8.52967 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.5842 -2.7040 -2.7287 N 0 0 -5.0269 -2.1116 -1.5943 C 0 0 -3.2776 -2.5402 -3.0871 C 0 0 -4.3431 -1.3466 -0.7221 N 0 0 -2.4757 -1.7575 -2.2412 C 0 0 -3.0664 -1.2096 -1.1122 C 0 0 -1.1488 -1.4064 -2.3092 N 0 0 -0.9358 -0.6623 -1.2442 C 0 0 -2.0676 -0.5091 -0.4890 N 0 0 -2.7807 -3.1267 -4.2358 N 0 0 -5.2072 -0.4751 3.8710 P 0 0 -5.1108 0.9526 3.1259 O 0 0 -5.3749 2.4493 3.6715 P 0 0 -4.1765 2.7370 4.7119 O 0 0 -2.6262 3.1434 4.5294 P 0 0 -0.4485 1.4995 1.6771 C 0 0 3 0 0 0 -1.4413 1.4553 0.6327 O 0 0 -0.3286 0.0737 2.2022 C 0 0 3 0 0 0 -2.2028 0.2369 0.7489 C 0 0 3 0 0 0 -1.7212 -0.4802 2.0065 C 0 0 3 0 0 0 -0.8530 2.5740 2.6882 C 0 0 -2.1142 2.2715 3.2701 O 0 0 -2.7046 4.6563 3.9609 O 0 0 -1.8020 2.9981 5.7762 O 0 0 -5.0287 3.3738 2.3908 O 0 0 -6.7505 2.6644 4.2328 O 0 0 -6.7607 -0.5787 4.3084 O 0 0 -4.2384 -0.6666 5.0014 O 0 0 -5.0864 -1.5704 2.6902 O 0 0 -1.7320 -1.8898 1.8880 O 0 0 0.0830 0.0218 3.5538 O 0 0 -6.0727 -2.2761 -1.3581 H 0 0 0.0115 -0.2147 -0.9759 H 0 0 -3.3930 -3.6825 -4.8177 H 0 0 -1.8126 -3.0062 -4.5010 H 0 0 0.5002 1.8072 1.2228 H 0 0 0.3965 -0.4933 1.6062 H 0 0 -3.2567 0.5199 0.8449 H 0 0 -2.3559 -0.2211 2.8594 H 0 0 -0.9487 3.5381 2.1776 H 0 0 -0.0996 2.6690 3.4767 H 0 0 -3.2439 4.8373 3.1622 H 0 0 -4.1695 3.2490 1.9343 H 0 0 -7.4532 -0.4766 3.6217 H 0 0 -4.1997 -1.8048 2.3431 H 0 0 -1.3391 -2.2561 2.6985 H 0 0 0.0598 -0.9093 3.8326 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 218 > 6.88386 > -8.47924 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2037 -3.3164 1.3808 N 0 0 3.1516 -2.1176 0.7546 C 0 0 2.1531 -3.6904 2.1664 C 0 0 2.1744 -1.1924 0.7887 N 0 0 1.0798 -2.7912 2.2701 C 0 0 1.1609 -1.5951 1.5699 C 0 0 -0.1016 -2.8654 2.9667 N 0 0 -0.7272 -1.7405 2.6974 C 0 0 -0.0052 -0.9358 1.8525 N 0 0 2.1586 -4.9056 2.8255 N 0 0 1.3032 6.7638 -0.1508 P 0 0 2.2992 5.9232 -1.0996 O 0 0 2.5338 5.9201 -2.6963 P 0 0 3.4342 4.6099 -2.9728 O 0 0 3.1166 3.0296 -2.8853 P 0 0 0.5278 1.7347 -0.2273 C 0 0 3 0 0 0 -0.1462 0.4849 -0.0182 O 0 0 1.2007 2.0631 1.0963 C 0 0 3 0 0 0 -0.4491 0.3644 1.3861 C 0 0 3 0 0 0 0.1614 1.5799 2.0861 C 0 0 3 0 0 0 1.4899 1.6196 -1.3995 C 0 0 2.0668 2.8880 -1.6650 O 0 0 2.2239 2.7550 -4.2063 O 0 0 4.3373 2.1622 -2.7770 O 0 0 1.0823 5.5374 -3.2968 O 0 0 3.1105 7.1962 -3.2371 O 0 0 1.4239 8.2810 -0.6965 O 0 0 1.5671 6.6237 1.3203 O 0 0 -0.1827 6.3196 -0.6033 O 0 0 0.7215 1.2791 3.3493 O 0 0 1.4370 3.4526 1.2203 O 0 0 4.0132 -1.8709 0.1436 H 0 0 -1.6966 -1.4545 3.0827 H 0 0 2.9509 -5.5251 2.7245 H 0 0 1.3788 -5.1814 3.4069 H 0 0 -0.2264 2.4981 -0.4624 H 0 0 2.1519 1.5353 1.2251 H 0 0 -1.5412 0.3844 1.4832 H 0 0 -0.6071 2.3485 2.2365 H 0 0 0.9551 1.2686 -2.2889 H 0 0 2.2817 0.8926 -1.1902 H 0 0 1.4217 3.2966 -4.3621 H 0 0 0.6201 4.7457 -2.9482 H 0 0 1.2484 8.4608 -1.6447 H 0 0 -0.5456 5.4725 -0.2675 H 0 0 1.1504 2.0862 3.6806 H 0 0 1.7794 3.6132 2.1160 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 219 > 7.01526 > -8.34784 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4605 3.0132 0.0216 N 0 0 -1.0255 1.9489 -0.6910 C 0 0 -0.6101 3.5879 0.9176 C 0 0 0.1710 1.3311 -0.6422 N 0 0 0.6747 3.0333 1.0287 C 0 0 0.9850 1.9349 0.2370 C 0 0 1.7466 3.3882 1.8089 N 0 0 2.6941 2.5344 1.4913 C 0 0 2.2874 1.6353 0.5359 N 0 0 -1.0068 4.6763 1.6716 N 0 0 -5.1796 -0.7529 -0.4855 P 0 0 -3.9966 -1.8001 -0.1465 O 0 0 -2.4194 -1.5853 0.1181 P 0 0 -1.8365 -3.0700 0.3564 O 0 0 -0.3589 -3.5792 0.7615 P 0 0 2.8440 -1.6767 -0.4127 C 0 0 3 0 0 0 2.7021 -0.6667 0.5990 O 0 0 2.4788 -0.9600 -1.6993 C 0 0 3 0 0 0 3.1294 0.5825 0.0126 C 0 0 3 0 0 0 3.2057 0.3606 -1.5054 C 0 0 3 0 0 0 2.0215 -2.9075 -0.0657 C 0 0 0.6290 -2.6237 -0.0970 O 0 0 -0.1789 -3.0343 2.2741 O 0 0 -0.1314 -5.0530 0.5927 O 0 0 -1.8407 -1.1977 -1.3407 O 0 0 -2.0930 -0.6066 1.2080 O 0 0 -5.1032 0.3088 0.7305 O 0 0 -6.5237 -1.3855 -0.6946 O 0 0 -4.6071 0.0760 -1.7491 O 0 0 2.6493 1.4078 -2.2733 O 0 0 2.9560 -1.6666 -2.8279 O 0 0 -1.7405 1.5395 -1.3960 H 0 0 3.6882 2.5171 1.9174 H 0 0 -1.9407 5.0469 1.5607 H 0 0 -0.3734 5.1033 2.3339 H 0 0 3.8998 -1.9814 -0.4309 H 0 0 1.4002 -0.8083 -1.8093 H 0 0 4.1454 0.7696 0.3834 H 0 0 4.2559 0.2621 -1.8087 H 0 0 2.2892 -3.2556 0.9380 H 0 0 2.2182 -3.7123 -0.7810 H 0 0 -0.6131 -3.5205 3.0069 H 0 0 -2.0116 -1.8022 -2.0938 H 0 0 -5.7974 0.9977 0.8036 H 0 0 -5.1935 0.7219 -2.1975 H 0 0 2.6708 1.1330 -3.2055 H 0 0 2.7902 -1.1137 -3.6103 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 220 > 7.05105 > -8.31205 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0862 1.2914 -6.6001 N 0 0 -3.4577 1.6500 -5.3482 C 0 0 -2.0703 0.3927 -6.7503 C 0 0 -2.9541 1.2367 -4.1693 N 0 0 -1.4757 -0.1016 -5.5792 C 0 0 -1.9594 0.3566 -4.3628 C 0 0 -0.4549 -1.0007 -5.3842 N 0 0 -0.3225 -1.0910 -4.0776 C 0 0 -1.2081 -0.2849 -3.4139 N 0 0 -1.6557 -0.0056 -8.0071 N 0 0 -0.6768 0.7832 4.6406 P 0 0 0.8657 0.3651 4.8534 O 0 0 2.0645 -0.0502 3.8594 P 0 0 1.3800 -0.9974 2.7492 O 0 0 1.0200 -2.5705 2.7714 P 0 0 -0.4513 -0.9473 0.0096 C 0 0 3 0 0 0 -0.1338 -0.4809 -1.3161 O 0 0 -1.9777 -1.0753 0.0992 C 0 0 3 0 0 0 -1.3573 -0.1336 -1.9816 C 0 0 3 0 0 0 -2.4421 -0.9938 -1.3431 C 0 0 3 0 0 0 0.3021 -2.2534 0.2443 C 0 0 0.0023 -2.7715 1.5311 O 0 0 2.3864 -3.2809 2.2770 O 0 0 0.4948 -3.0838 4.0805 O 0 0 2.3889 1.3104 3.0492 O 0 0 3.2587 -0.6527 4.5414 O 0 0 -1.3860 -0.5320 4.0259 O 0 0 -1.3468 1.3095 5.8768 O 0 0 -0.6639 1.8132 3.3961 O 0 0 -2.4793 -2.3030 -1.9009 O 0 0 -2.5050 0.0287 0.8337 O 0 0 -4.2699 2.3665 -5.2892 H 0 0 0.3904 -1.7236 -3.5663 H 0 0 -0.9033 -0.6723 -8.1149 H 0 0 -2.1088 0.3744 -8.8269 H 0 0 -0.0935 -0.1931 0.7194 H 0 0 -2.3022 -1.9885 0.6063 H 0 0 -1.5317 0.9307 -1.7804 H 0 0 -3.4343 -0.5481 -1.4617 H 0 0 0.0247 -3.0077 -0.4984 H 0 0 1.3808 -2.0971 0.1291 H 0 0 3.1153 -3.4033 2.9220 H 0 0 1.6721 1.7661 2.5608 H 0 0 -2.3646 -0.5584 3.9644 H 0 0 -0.3453 1.5001 2.5235 H 0 0 -1.5780 -2.6645 -1.9042 H 0 0 -2.2025 0.8522 0.4152 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 221 > 7.11012 > -8.25298 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6427 -3.4042 3.4643 N 0 0 -3.7703 -2.3182 2.6655 C 0 0 -2.3905 -3.8031 3.8312 C 0 0 -2.8045 -1.5322 2.1516 N 0 0 -1.3108 -3.0476 3.3490 C 0 0 -1.5918 -1.9591 2.5371 C 0 0 0.0451 -3.1781 3.5273 N 0 0 0.5778 -2.1928 2.8355 C 0 0 -0.3710 -1.4198 2.2216 N 0 0 -2.2086 -4.9067 4.6432 N 0 0 -2.3625 1.5082 -4.4533 P 0 0 -0.9377 1.7367 -3.7378 O 0 0 0.3705 2.5712 -4.1813 P 0 0 1.4493 2.2045 -3.0381 O 0 0 2.1028 0.7980 -2.5839 P 0 0 1.9394 0.7789 1.0968 C 0 0 3 0 0 0 1.1358 -0.3715 0.7428 O 0 0 1.2599 1.4025 2.3102 C 0 0 3 0 0 0 -0.1602 -0.2662 1.3643 C 0 0 3 0 0 0 -0.2001 1.0971 2.0499 C 0 0 3 0 0 0 1.9787 1.7168 -0.1081 C 0 0 2.7587 1.1140 -1.1385 O 0 0 0.8228 -0.1306 -2.2427 O 0 0 3.0484 0.2034 -3.5866 O 0 0 0.9056 1.7750 -5.4821 O 0 0 0.1364 4.0383 -4.3892 O 0 0 -2.0392 0.6072 -5.7547 O 0 0 -3.1118 2.7740 -4.7558 O 0 0 -3.1542 0.4944 -3.4758 O 0 0 -1.0102 1.1466 3.2040 O 0 0 1.6924 0.7358 3.4923 O 0 0 -4.7876 -2.0463 2.4050 H 0 0 1.6381 -1.9991 2.7487 H 0 0 -3.0120 -5.4257 4.9696 H 0 0 -1.2794 -5.1992 4.9140 H 0 0 2.9449 0.4074 1.3229 H 0 0 1.4585 2.4703 2.4401 H 0 0 -0.9119 -0.3244 0.5689 H 0 0 -0.5941 1.8295 1.3341 H 0 0 2.4629 2.6621 0.1548 H 0 0 0.9732 1.9344 -0.4820 H 0 0 0.9657 -1.0827 -2.0552 H 0 0 1.6598 2.1463 -5.9872 H 0 0 -1.5621 -0.2414 -5.6366 H 0 0 -2.7358 -0.3601 -3.2385 H 0 0 -0.8926 2.0237 3.6069 H 0 0 2.6447 0.9059 3.5908 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 222 > 7.14373 > -8.21937 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.0758 -0.1920 1.8287 N 0 0 3.8640 0.2262 1.3945 C 0 0 5.5275 -1.4153 1.4285 C 0 0 2.9934 -0.4103 0.5887 N 0 0 4.6901 -2.1620 0.5845 C 0 0 3.4713 -1.6075 0.2179 C 0 0 4.8485 -3.4022 0.0161 N 0 0 3.7527 -3.5986 -0.6839 C 0 0 2.8843 -2.5399 -0.5949 N 0 0 6.7595 -1.8862 1.8429 N 0 0 -4.5777 5.3883 1.7211 P 0 0 -3.8934 3.9571 1.4258 O 0 0 -4.4893 2.5638 0.8733 P 0 0 -3.2228 1.5652 0.8653 O 0 0 -3.0959 0.0013 0.4885 P 0 0 -0.0880 -0.8821 -1.0498 C 0 0 3 0 0 0 0.6203 -1.9335 -0.3675 O 0 0 0.8820 -0.3561 -2.0925 C 0 0 3 0 0 0 1.6032 -2.4770 -1.2727 C 0 0 3 0 0 0 1.5464 -1.6375 -2.5510 C 0 0 3 0 0 0 -0.5353 0.1758 -0.0530 C 0 0 -1.5503 -0.3703 0.7851 O 0 0 -3.8900 -0.7409 1.6858 O 0 0 -3.5823 -0.3527 -0.8871 O 0 0 -5.3940 2.0205 2.0978 O 0 0 -5.2107 2.6645 -0.4390 O 0 0 -5.2755 5.7720 0.3140 O 0 0 -3.6456 6.4338 2.2584 O 0 0 -5.8325 5.0332 2.6749 O 0 0 2.8000 -1.4142 -3.1656 O 0 0 0.1939 0.2883 -3.1481 O 0 0 3.5545 1.2054 1.7433 H 0 0 3.5345 -4.4793 -1.2728 H 0 0 7.3335 -1.3176 2.4503 H 0 0 7.0921 -2.7929 1.5439 H 0 0 -0.9684 -1.3363 -1.5225 H 0 0 1.6079 0.3476 -1.6708 H 0 0 1.3052 -3.5098 -1.4894 H 0 0 0.9112 -2.1383 -3.2921 H 0 0 0.2893 0.4768 0.5998 H 0 0 -0.9149 1.0668 -0.5639 H 0 0 -3.6295 -0.5550 2.6128 H 0 0 -4.9828 1.9227 2.9828 H 0 0 -5.6713 6.6632 0.2093 H 0 0 -5.6725 4.8690 3.6285 H 0 0 3.3290 -0.8402 -2.5864 H 0 0 0.8472 0.4935 -3.8386 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 223 > 7.16371 > -8.19939 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1357 -3.3771 0.3440 N 0 0 2.0509 -2.1735 -0.2694 C 0 0 1.4679 -3.5612 1.5190 C 0 0 1.3755 -1.0762 0.1203 N 0 0 0.7322 -2.4725 2.0141 C 0 0 0.7335 -1.2954 1.2777 C 0 0 -0.0320 -2.3344 3.1474 N 0 0 -0.4860 -1.1007 3.1033 C 0 0 -0.0547 -0.4297 1.9870 N 0 0 1.5222 -4.7724 2.1835 N 0 0 0.7081 7.1881 1.4816 P 0 0 1.1008 7.4903 -0.0517 O 0 0 1.6522 6.5532 -1.2424 P 0 0 0.4369 5.5443 -1.5787 O 0 0 0.2779 4.4374 -2.7459 P 0 0 0.1292 2.2212 -0.2004 C 0 0 3 0 0 0 -0.6154 1.0812 0.2599 O 0 0 1.3099 2.3209 0.7521 C 0 0 3 0 0 0 -0.3999 0.9476 1.6794 C 0 0 3 0 0 0 0.6727 1.9602 2.0808 C 0 0 3 0 0 0 0.5202 2.0232 -1.6579 C 0 0 1.1389 3.1780 -2.2031 O 0 0 -1.2744 3.9997 -2.6225 O 0 0 0.6809 4.9155 -4.1110 O 0 0 1.6708 7.5535 -2.5137 O 0 0 2.9694 5.8899 -0.9646 O 0 0 -0.3976 6.0135 1.3798 O 0 0 0.2515 8.3878 2.2599 O 0 0 1.9944 6.4398 2.1094 O 0 0 0.0352 3.1075 2.6404 O 0 0 1.9002 3.6012 0.7451 O 0 0 2.6013 -2.0829 -1.1996 H 0 0 -1.1259 -0.6409 3.8444 H 0 0 2.0619 -5.5333 1.7941 H 0 0 1.0285 -4.9035 3.0560 H 0 0 -0.5080 3.1094 -0.1117 H 0 0 2.0739 1.5788 0.4946 H 0 0 -1.3600 1.1537 2.1675 H 0 0 1.3995 1.5960 2.8134 H 0 0 -0.3469 1.7370 -2.2631 H 0 0 1.2262 1.1905 -1.7519 H 0 0 -1.9625 4.5819 -3.0086 H 0 0 0.8474 8.0295 -2.7531 H 0 0 -0.1660 5.1877 0.9045 H 0 0 2.7637 6.9772 2.3945 H 0 0 -0.3822 2.8298 3.4738 H 0 0 2.5566 3.6255 1.4620 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 224 > 7.17759 > -8.18551 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1137 5.8898 -0.9461 N 0 0 -0.6931 5.1378 -0.1606 C 0 0 1.1849 5.2935 -1.5452 C 0 0 -0.5969 3.8275 0.1364 N 0 0 1.3757 3.9247 -1.2994 C 0 0 0.4670 3.2809 -0.4726 C 0 0 2.3375 3.0455 -1.7350 N 0 0 2.0235 1.8926 -1.1831 C 0 0 0.8963 1.9806 -0.4107 N 0 0 2.0378 6.0198 -2.3548 N 0 0 -4.7008 -1.5659 1.1314 P 0 0 -3.3578 -1.9622 0.3311 O 0 0 -2.6922 -3.3931 -0.0034 P 0 0 -1.2723 -3.0195 -0.6641 O 0 0 -0.0413 -3.9146 -1.1936 P 0 0 1.0207 -1.2961 0.4002 C 0 0 3 0 0 0 0.3633 -0.3064 -0.4107 O 0 0 1.8165 -0.5160 1.4353 C 0 0 3 0 0 0 0.2642 0.9160 0.3481 C 0 0 3 0 0 0 0.8726 0.6318 1.7212 C 0 0 3 0 0 0 1.8841 -2.2003 -0.4698 C 0 0 1.1469 -2.8616 -1.4927 O 0 0 0.4365 -4.7453 0.1087 O 0 0 -0.3961 -4.7799 -2.3695 O 0 0 -2.2940 -3.9771 1.4506 O 0 0 -3.5498 -4.3057 -0.8301 O 0 0 -4.3853 -1.9334 2.6723 O 0 0 -5.9542 -2.1850 0.5852 O 0 0 -4.6830 0.0502 1.1162 O 0 0 1.5439 1.7326 2.2997 O 0 0 2.0572 -1.2798 2.6022 O 0 0 -1.5289 5.6627 0.2892 H 0 0 2.5759 0.9720 -1.3097 H 0 0 1.8687 7.0057 -2.5023 H 0 0 2.8318 5.5774 -2.7976 H 0 0 0.2434 -1.8869 0.8965 H 0 0 2.7756 -0.1493 1.0519 H 0 0 -0.7992 1.1645 0.4377 H 0 0 0.0948 0.3056 2.4233 H 0 0 2.6449 -1.6042 -0.9847 H 0 0 2.4073 -2.9499 0.1318 H 0 0 0.6304 -4.2666 0.9423 H 0 0 -1.7400 -3.4278 2.0447 H 0 0 -5.1074 -1.8679 3.3328 H 0 0 -3.8889 0.5186 1.4510 H 0 0 0.8915 2.4444 2.4158 H 0 0 2.6067 -2.0402 2.3473 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 225 > 7.27931 > -8.08379 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9173 -3.8485 -2.5066 N 0 0 2.7402 -3.2065 -2.3217 C 0 0 4.9637 -3.5447 -1.6860 C 0 0 2.4274 -2.2684 -1.4081 N 0 0 4.7400 -2.5746 -0.6960 C 0 0 3.4794 -1.9971 -0.6212 C 0 0 5.5687 -2.0556 0.2686 N 0 0 4.8299 -1.1829 0.9185 C 0 0 3.5544 -1.1087 0.4177 N 0 0 6.1859 -4.1736 -1.8337 N 0 0 -5.9282 3.7910 1.5613 P 0 0 -4.7090 2.8277 1.1330 O 0 0 -3.1209 2.9324 1.3956 P 0 0 -2.4819 1.7050 0.5671 O 0 0 -2.7085 1.1939 -0.9480 P 0 0 0.4054 0.2095 0.0693 C 0 0 3 0 0 0 1.8152 0.3712 -0.1558 O 0 0 0.2714 -1.0343 0.9343 C 0 0 3 0 0 0 2.5207 -0.2374 0.9448 C 0 0 3 0 0 0 1.4737 -0.8955 1.8461 C 0 0 3 0 0 0 -0.3255 0.1285 -1.2629 C 0 0 -1.7182 -0.0775 -1.0818 O 0 0 -4.1721 0.5079 -0.8817 O 0 0 -2.5636 2.2520 -2.0023 O 0 0 -2.6767 4.2345 0.5463 O 0 0 -2.7265 2.9742 2.8432 O 0 0 -7.2281 3.1518 0.8457 O 0 0 -6.0770 3.9766 3.0441 O 0 0 -5.6838 5.1651 0.7477 O 0 0 1.8881 -2.1385 2.3788 O 0 0 -0.9430 -1.0599 1.6616 O 0 0 1.9429 -3.4865 -3.0018 H 0 0 5.1597 -0.5816 1.7549 H 0 0 6.9599 -3.9469 -1.2239 H 0 0 6.3071 -4.8680 -2.5583 H 0 0 0.0509 1.0900 0.6189 H 0 0 0.3318 -1.9574 0.3483 H 0 0 3.0276 0.5698 1.4869 H 0 0 1.2412 -0.2335 2.6895 H 0 0 0.0620 -0.7022 -1.8623 H 0 0 -0.1470 1.0343 -1.8533 H 0 0 -4.5813 0.1869 -1.7132 H 0 0 -2.8923 4.2721 -0.4098 H 0 0 -7.2124 3.0082 -0.1244 H 0 0 -5.5846 5.1272 -0.2272 H 0 0 1.1288 -2.5216 2.8502 H 0 0 -1.0122 -0.2344 2.1707 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 226 > 7.31233 > -8.05077 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3643 4.6186 1.6130 N 0 0 -0.5851 3.2841 1.5573 C 0 0 0.8314 5.1030 1.1702 C 0 0 0.2340 2.3135 1.1113 N 0 0 1.7589 4.1684 0.6830 C 0 0 1.3977 2.8277 0.6865 C 0 0 3.0241 4.3277 0.1733 N 0 0 3.4248 3.1124 -0.1297 C 0 0 2.4760 2.1656 0.1639 N 0 0 1.1039 6.4580 1.2055 N 0 0 -3.9893 -2.7143 -0.3978 P 0 0 -3.5069 -4.2424 -0.5715 O 0 0 -2.0694 -4.9655 -0.4710 P 0 0 -1.6092 -4.7169 1.0562 O 0 0 -0.3805 -3.8683 1.6709 P 0 0 1.2748 -1.0223 0.6056 C 0 0 3 0 0 0 2.1428 0.0213 1.0764 O 0 0 0.7373 -0.5359 -0.7308 C 0 0 3 0 0 0 2.6442 0.7436 -0.0667 C 0 0 3 0 0 0 1.9546 0.1617 -1.3031 C 0 0 3 0 0 0 0.2023 -1.3095 1.6463 C 0 0 -0.6623 -2.3458 1.2081 O 0 0 -0.7025 -3.8599 3.2563 O 0 0 0.9763 -4.4043 1.3162 O 0 0 -2.4535 -6.5361 -0.4796 O 0 0 -1.0678 -4.5618 -1.5118 O 0 0 -2.8648 -1.8330 -1.1506 O 0 0 -5.3921 -2.4598 -0.8687 O 0 0 -3.7439 -2.3966 1.1669 O 0 0 1.6219 1.1140 -2.2942 O 0 0 0.3289 -1.6186 -1.5462 O 0 0 -1.5525 2.9549 1.9213 H 0 0 4.3832 2.8577 -0.5615 H 0 0 0.4088 7.0991 1.5631 H 0 0 1.9912 6.8147 0.8770 H 0 0 1.8785 -1.9266 0.4567 H 0 0 -0.1072 0.1522 -0.6146 H 0 0 3.7229 0.5532 -0.1176 H 0 0 2.6144 -0.5753 -1.7777 H 0 0 -0.4037 -0.4169 1.8352 H 0 0 0.6621 -1.5740 2.6054 H 0 0 -1.5801 -3.5435 3.5589 H 0 0 -2.6766 -6.9656 -1.3327 H 0 0 -3.0228 -0.8742 -1.2831 H 0 0 -2.8494 -2.5303 1.5445 H 0 0 0.9246 1.6929 -1.9429 H 0 0 0.1071 -1.2575 -2.4215 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 227 > 7.31461 > -8.04849 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0667 0.6891 3.6972 N 0 0 -0.9858 0.4768 2.3630 C 0 0 -0.1359 0.1111 4.5095 C 0 0 -0.0832 -0.2524 1.6805 N 0 0 0.8519 -0.6737 3.8944 C 0 0 0.8134 -0.8036 2.5130 C 0 0 1.9084 -1.3785 4.4185 N 0 0 2.5011 -1.9263 3.3799 C 0 0 1.8788 -1.6045 2.2010 N 0 0 -0.1762 0.2995 5.8780 N 0 0 6.3875 -4.9236 -2.5028 P 0 0 5.5747 -5.4813 -3.7786 O 0 0 4.7701 -4.7363 -4.9619 P 0 0 3.6736 -3.8206 -4.2108 O 0 0 2.6692 -2.6892 -4.7766 P 0 0 1.4681 -1.4787 -1.2126 C 0 0 3 0 0 0 2.1717 -0.9931 -0.0556 O 0 0 0.6424 -2.6559 -0.7029 C 0 0 3 0 0 0 2.3101 -2.0686 0.8937 C 0 0 3 0 0 0 1.5163 -3.2663 0.3747 C 0 0 3 0 0 0 2.4855 -1.7683 -2.3148 C 0 0 1.8217 -2.1768 -3.4988 O 0 0 3.6480 -1.4534 -5.1391 O 0 0 1.8191 -3.1477 -5.9270 O 0 0 5.8379 -3.6666 -5.5361 O 0 0 4.2019 -5.6594 -6.0003 O 0 0 5.2412 -4.3003 -1.5496 O 0 0 7.5017 -3.9709 -2.8247 O 0 0 6.8522 -6.2466 -1.7008 O 0 0 2.4123 -4.2167 -0.1937 O 0 0 0.2319 -3.5767 -1.6883 O 0 0 -1.7515 0.9598 1.7656 H 0 0 3.3765 -2.5602 3.4190 H 0 0 -0.9034 0.8740 6.2814 H 0 0 0.5145 -0.1286 6.4794 H 0 0 0.7935 -0.6909 -1.5681 H 0 0 -0.2622 -2.2579 -0.2281 H 0 0 3.3814 -2.2906 0.9698 H 0 0 0.9308 -3.7894 1.1376 H 0 0 3.2029 -2.5314 -2.0024 H 0 0 3.0621 -0.8604 -2.5226 H 0 0 4.2697 -1.1179 -4.4591 H 0 0 6.2537 -3.0312 -4.9154 H 0 0 4.4856 -4.8673 -1.2860 H 0 0 7.6392 -6.7399 -2.0158 H 0 0 2.9736 -4.5523 0.5262 H 0 0 1.0265 -4.0092 -2.0443 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 228 > 7.32102 > -8.04208 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 -0.6230 6.4569 N 0 0 3.6140 -0.3682 5.4198 C 0 0 1.4851 -0.2068 6.3747 C 0 0 3.3448 0.2605 4.2593 N 0 0 1.1018 0.4631 5.2029 C 0 0 2.0604 0.6490 4.2179 C 0 0 -0.0997 1.0033 4.8148 N 0 0 0.1217 1.5068 3.6193 C 0 0 1.4132 1.3129 3.2079 N 0 0 0.5987 -0.4411 7.4089 N 0 0 -4.7256 -2.2546 -0.4468 P 0 0 -3.6195 -1.9152 -1.5712 O 0 0 -3.5335 -0.7137 -2.6447 P 0 0 -2.3672 0.2584 -2.1024 O 0 0 -2.1768 1.0568 -0.7147 P 0 0 0.8176 2.8870 0.2995 C 0 0 3 0 0 0 1.0122 1.5964 0.9102 O 0 0 1.3494 3.9036 1.2977 C 0 0 3 0 0 0 2.0078 1.7181 1.9457 C 0 0 3 0 0 0 2.5235 3.1540 1.8870 C 0 0 3 0 0 0 -0.6553 3.0824 -0.0286 C 0 0 -1.0307 2.1507 -1.0387 O 0 0 -3.5277 1.9386 -0.5978 O 0 0 -1.8971 0.1805 0.4720 O 0 0 -2.8524 -1.4156 -3.9326 O 0 0 -4.8391 -0.0315 -2.9329 O 0 0 -4.0140 -3.3937 0.4531 O 0 0 -6.0706 -2.6489 -0.9846 O 0 0 -4.7483 -0.9690 0.5301 O 0 0 2.9136 3.6836 3.1378 O 0 0 1.7745 5.0950 0.6625 O 0 0 4.6333 -0.7187 5.5413 H 0 0 -0.6160 2.0161 3.0157 H 0 0 0.9147 -0.9260 8.2377 H 0 0 -0.3617 -0.1315 7.3457 H 0 0 1.4025 2.8962 -0.6292 H 0 0 0.6198 4.1627 2.0737 H 0 0 2.8091 1.0054 1.7216 H 0 0 3.3837 3.2236 1.2090 H 0 0 -0.8386 4.0870 -0.4211 H 0 0 -1.2807 2.9386 0.8586 H 0 0 -3.7759 2.5246 -1.3441 H 0 0 -1.9965 -1.8812 -3.8205 H 0 0 -3.1365 -3.2044 0.8484 H 0 0 -5.2384 -0.1676 0.2480 H 0 0 3.6412 3.1326 3.4736 H 0 0 0.9970 5.4928 0.2353 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 229 > 7.33626 > -8.02684 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5712 1.1315 0.6553 N 0 0 2.2320 1.0136 0.4963 C 0 0 4.3584 0.0565 0.3710 C 0 0 1.5182 -0.0535 0.0843 N 0 0 3.7140 -1.1092 -0.0706 C 0 0 2.3300 -1.0879 -0.1843 C 0 0 4.2129 -2.3349 -0.4368 N 0 0 3.1583 -3.0441 -0.7733 C 0 0 1.9924 -2.3345 -0.6363 N 0 0 5.7316 0.1266 0.5110 N 0 0 -1.2041 4.1792 -0.0025 P 0 0 -1.4142 3.8346 1.5611 O 0 0 -1.8976 2.5037 2.3357 P 0 0 -2.9712 1.8449 1.3288 O 0 0 -3.5882 0.3610 1.2079 P 0 0 -1.5224 -2.5203 -0.3752 C 0 0 3 0 0 0 -0.2014 -2.6203 0.1804 O 0 0 -1.3073 -1.7037 -1.6366 C 0 0 3 0 0 0 0.6803 -2.8571 -0.9396 C 0 0 3 0 0 0 -0.0312 -2.3185 -2.1902 C 0 0 3 0 0 0 -2.5055 -1.9472 0.6352 C 0 0 -2.3098 -0.5493 0.8055 O 0 0 -3.8842 -0.0554 2.7421 O 0 0 -4.7651 0.2475 0.2829 O 0 0 -0.6240 1.5156 2.2281 O 0 0 -2.3988 2.7249 3.7324 O 0 0 -0.5391 2.8392 -0.6143 O 0 0 -0.4338 5.4379 -0.2729 O 0 0 -2.7028 4.1544 -0.6073 O 0 0 0.7267 -1.3536 -2.8993 O 0 0 -2.3783 -1.8435 -2.5494 O 0 0 1.6603 1.9032 0.7340 H 0 0 3.1775 -4.0679 -1.1216 H 0 0 6.3137 -0.6699 0.2902 H 0 0 6.1588 0.9858 0.8291 H 0 0 -1.8553 -3.5387 -0.6194 H 0 0 -1.1536 -0.6372 -1.4337 H 0 0 0.7728 -3.9477 -1.0237 H 0 0 -0.2466 -3.1397 -2.8842 H 0 0 -3.5286 -2.1291 0.2900 H 0 0 -2.3749 -2.4242 1.6116 H 0 0 -4.6776 0.3112 3.1870 H 0 0 0.1295 1.6449 2.8425 H 0 0 -0.2198 2.8481 -1.5415 H 0 0 -3.2844 4.9314 -0.4651 H 0 0 0.1634 -1.0077 -3.6127 H 0 0 -3.1773 -1.4945 -2.1191 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 230 > 7.36893 > -7.99417 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3455 -4.5041 1.9862 N 0 0 1.0515 -3.3500 2.0272 C 0 0 -0.9661 -4.4566 1.6132 C 0 0 0.6387 -2.1013 1.7409 N 0 0 -1.4961 -3.1963 1.2948 C 0 0 -0.6536 -2.0966 1.3788 C 0 0 -2.7542 -2.8127 0.8965 N 0 0 -2.6814 -1.5078 0.7453 C 0 0 -1.4287 -1.0252 1.0229 N 0 0 -1.7290 -5.6081 1.5576 N 0 0 5.9632 4.1241 3.3005 P 0 0 5.5747 3.2295 4.5861 O 0 0 4.2693 2.3272 4.8807 P 0 0 4.3593 1.1213 3.8128 O 0 0 3.3625 -0.1138 3.5210 P 0 0 0.8687 1.7037 1.0477 C 0 0 3 0 0 0 0.3072 0.4913 0.4981 O 0 0 -0.2067 2.3061 1.9576 C 0 0 3 0 0 0 -1.0530 0.3710 0.9506 C 0 0 3 0 0 0 -1.1405 1.1481 2.2580 C 0 0 3 0 0 0 2.2289 1.3832 1.6621 C 0 0 2.0762 0.5299 2.7865 O 0 0 4.1248 -0.9506 2.3659 O 0 0 3.0289 -0.9307 4.7365 O 0 0 4.6155 1.6121 6.2884 O 0 0 2.9729 3.0830 4.8700 O 0 0 7.4570 4.6430 3.6366 O 0 0 4.9908 5.2199 2.9746 O 0 0 6.1990 3.0608 2.1074 O 0 0 -0.6490 0.3755 3.3453 O 0 0 0.2859 2.9555 3.1088 O 0 0 2.0881 -3.4458 2.3318 H 0 0 -3.4959 -0.8649 0.4404 H 0 0 -1.3111 -6.4973 1.7954 H 0 0 -2.7009 -5.5702 1.2818 H 0 0 1.0397 2.3817 0.2027 H 0 0 -0.7616 3.0527 1.3753 H 0 0 -1.6781 0.8435 0.1819 H 0 0 -2.1613 1.4592 2.4994 H 0 0 2.7316 2.3024 1.9781 H 0 0 2.8527 0.8774 0.9191 H 0 0 4.4379 -0.4884 1.5602 H 0 0 5.4467 1.0973 6.3662 H 0 0 8.1510 3.9836 3.8497 H 0 0 5.4186 2.6820 1.6495 H 0 0 -0.7330 0.9172 4.1483 H 0 0 0.7710 2.3029 3.6414 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 231 > 7.39142 > -7.97168 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2893 -1.8206 -3.6696 N 0 0 -2.5688 -0.6780 -3.5795 C 0 0 -3.6168 -2.4811 -2.5214 C 0 0 -2.1054 -0.0596 -2.4766 N 0 0 -3.1743 -1.9204 -1.3126 C 0 0 -2.4484 -0.7397 -1.3712 C 0 0 -3.3214 -2.3310 -0.0097 N 0 0 -2.6944 -1.4234 0.7086 C 0 0 -2.1606 -0.4299 -0.0677 N 0 0 -4.3514 -3.6515 -2.5621 N 0 0 2.6086 -0.3891 -2.2565 P 0 0 3.6090 0.7455 -1.6920 O 0 0 3.3021 2.0804 -0.8367 P 0 0 2.7226 1.5416 0.5643 O 0 0 3.3638 0.7581 1.8174 P 0 0 0.1487 0.9090 2.1115 C 0 0 3 0 0 0 -0.1341 0.2315 0.8775 O 0 0 -1.2176 1.1490 2.7275 C 0 0 3 0 0 0 -1.3984 0.7156 0.3862 C 0 0 3 0 0 0 -2.0419 1.5353 1.5104 C 0 0 3 0 0 0 1.0780 0.0644 2.9711 C 0 0 2.2466 -0.3220 2.2560 O 0 0 4.5049 -0.1694 1.1414 O 0 0 3.8693 1.6435 2.9192 O 0 0 4.7703 2.6446 -0.4648 O 0 0 2.4140 3.0692 -1.5344 O 0 0 3.6008 -1.4520 -2.9634 O 0 0 1.5141 0.1180 -3.1498 O 0 0 2.0901 -1.1825 -0.9486 O 0 0 -1.8629 2.9228 1.2271 O 0 0 -1.1843 2.1431 3.7286 O 0 0 -2.3344 -0.1973 -4.5231 H 0 0 -2.6004 -1.4395 1.7853 H 0 0 -4.6528 -4.0226 -3.4528 H 0 0 -4.5902 -4.1391 -1.7094 H 0 0 0.6355 1.8622 1.8746 H 0 0 -1.6068 0.2212 3.1625 H 0 0 -1.1860 1.3440 -0.4863 H 0 0 -3.1135 1.3650 1.6509 H 0 0 0.5802 -0.8654 3.2656 H 0 0 1.3683 0.5949 3.8838 H 0 0 4.2504 -0.7758 0.4136 H 0 0 5.4071 2.0489 -0.0158 H 0 0 4.3324 -1.8388 -2.4373 H 0 0 1.3745 -0.7866 -0.4065 H 0 0 -2.3750 3.1232 0.4250 H 0 0 -2.1034 2.3275 3.9866 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 232 > 7.40571 > -7.95739 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6789 -4.1339 1.8748 N 0 0 1.1197 -2.9766 1.3294 C 0 0 -0.5969 -4.1869 2.3544 C 0 0 0.4613 -1.8119 1.1813 N 0 0 -1.3717 -3.0212 2.2434 C 0 0 -0.7889 -1.9032 1.6613 C 0 0 -2.6656 -2.7534 2.6191 N 0 0 -2.8684 -1.5010 2.2733 C 0 0 -1.7608 -0.9389 1.6892 N 0 0 -1.0921 -5.3454 2.9236 N 0 0 0.5835 -1.3046 -3.0934 P 0 0 0.4436 0.2202 -3.5927 O 0 0 1.4117 1.2049 -4.4270 P 0 0 0.8067 2.6804 -4.1619 O 0 0 0.5865 3.5139 -2.7940 P 0 0 0.2945 1.4649 0.5133 C 0 0 3 0 0 0 -0.7489 0.5375 0.1445 O 0 0 0.1832 1.6242 2.0231 C 0 0 3 0 0 0 -1.7042 0.4364 1.2168 C 0 0 3 0 0 0 -1.2946 1.4346 2.2944 C 0 0 3 0 0 0 0.1337 2.7346 -0.3181 C 0 0 0.3550 2.3747 -1.6761 O 0 0 2.0593 4.0944 -2.4638 O 0 0 -0.4875 4.5597 -2.8738 O 0 0 2.7914 1.1901 -3.5843 O 0 0 1.5664 0.8425 -5.8753 O 0 0 1.0516 -2.1105 -4.4142 O 0 0 -0.6458 -1.8645 -2.4381 O 0 0 1.8984 -1.3246 -2.1551 O 0 0 -1.9920 2.6603 2.0877 O 0 0 0.7042 2.8343 2.5271 O 0 0 2.1405 -2.9909 0.9630 H 0 0 -3.7871 -0.9494 2.4206 H 0 0 -0.5021 -6.1638 2.9866 H 0 0 -2.0377 -5.3823 3.2799 H 0 0 1.2504 0.9964 0.2504 H 0 0 0.7333 0.8031 2.4986 H 0 0 -2.6889 0.6640 0.7919 H 0 0 -1.4958 1.1117 3.3207 H 0 0 0.8646 3.4946 -0.0266 H 0 0 -0.8760 3.1477 -0.2450 H 0 0 2.8183 3.4759 -2.4152 H 0 0 2.7578 1.3524 -2.6177 H 0 0 1.8564 -1.8143 -4.8901 H 0 0 1.8213 -1.0186 -1.2264 H 0 0 -2.9376 2.4844 2.2317 H 0 0 0.1050 3.5530 2.2632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 233 > 7.43307 > -7.93003 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4068 -3.8950 3.1192 N 0 0 -0.6078 -3.1067 2.0378 C 0 0 0.6474 -3.6222 3.9403 C 0 0 0.1076 -2.0426 1.6278 N 0 0 1.4617 -2.5318 3.5965 C 0 0 1.1367 -1.8100 2.4562 C 0 0 2.5802 -2.0088 4.1986 N 0 0 2.9311 -0.9929 3.4407 C 0 0 2.0875 -0.8286 2.3718 N 0 0 0.8921 -4.3965 5.0587 N 0 0 -2.6033 5.5943 0.6368 P 0 0 -3.1406 5.2611 -0.8475 O 0 0 -2.3739 4.7824 -2.1838 P 0 0 -1.9102 3.2704 -1.8696 O 0 0 -1.0244 2.2264 -2.7229 P 0 0 0.7071 0.8704 -0.2666 C 0 0 3 0 0 0 0.9482 0.8221 1.1489 O 0 0 1.5191 -0.2697 -0.8601 C 0 0 3 0 0 0 2.2330 0.2085 1.3681 C 0 0 3 0 0 0 2.7636 -0.2331 0.0033 C 0 0 3 0 0 0 -0.7886 0.7793 -0.5306 C 0 0 -1.0990 0.8285 -1.9144 O 0 0 -1.9394 1.9382 -4.0261 O 0 0 0.3609 2.7052 -3.0476 O 0 0 -3.5703 4.5981 -3.2555 O 0 0 -1.2727 5.6971 -2.6349 O 0 0 -1.7710 4.2758 1.0636 O 0 0 -3.6692 5.9890 1.6174 O 0 0 -1.4503 6.7063 0.4266 O 0 0 3.4349 -1.4775 0.0372 O 0 0 1.8197 -0.0348 -2.2230 O 0 0 -1.4596 -3.3683 1.4197 H 0 0 3.7811 -0.3470 3.6152 H 0 0 0.2833 -5.1745 5.2717 H 0 0 1.6737 -4.1924 5.6663 H 0 0 1.0822 1.8318 -0.6377 H 0 0 1.0067 -1.2337 -0.7819 H 0 0 2.8882 0.9787 1.7925 H 0 0 3.4693 0.5137 -0.3809 H 0 0 -1.3217 1.5752 -0.0002 H 0 0 -1.1871 -0.1603 -0.1333 H 0 0 -2.8599 1.6251 -3.8955 H 0 0 -4.3267 4.0170 -3.0262 H 0 0 -1.0334 3.9754 0.4914 H 0 0 -1.7119 7.6414 0.2893 H 0 0 3.6704 -1.7067 -0.8776 H 0 0 2.4177 -0.7425 -2.5177 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 234 > 7.59085 > -7.77225 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4549 2.9541 -5.8028 N 0 0 0.6260 2.1569 -5.6304 C 0 0 -1.3510 3.0728 -4.7808 C 0 0 0.9709 1.4269 -4.5520 N 0 0 -1.0835 2.3491 -3.6084 C 0 0 0.0652 1.5726 -3.5720 C 0 0 -1.7708 2.2496 -2.4234 N 0 0 -1.0574 1.4295 -1.6816 C 0 0 0.0661 0.9902 -2.3305 N 0 0 -2.4698 3.8744 -4.9083 N 0 0 -2.5682 0.0352 5.1434 P 0 0 -1.2178 -0.4652 4.4165 O 0 0 -0.1022 -1.5427 4.8594 P 0 0 1.0507 -1.4221 3.7380 O 0 0 1.9749 -0.1861 3.2622 P 0 0 0.7705 -0.8924 0.2981 C 0 0 3 0 0 0 1.2157 0.2896 -0.4027 O 0 0 0.0602 -1.7585 -0.7396 C 0 0 3 0 0 0 1.0823 0.0824 -1.8221 C 0 0 3 0 0 0 0.7936 -1.4020 -2.0131 C 0 0 3 0 0 0 1.9833 -1.5445 0.9616 C 0 0 2.6431 -0.6672 1.8708 O 0 0 0.9083 0.9463 2.8191 O 0 0 2.9582 0.2835 4.2953 O 0 0 0.5675 -0.8848 6.1755 O 0 0 -0.6273 -2.9345 5.0606 O 0 0 -3.5095 -1.2783 5.1480 O 0 0 -2.3692 0.6864 6.4799 O 0 0 -3.2563 0.9809 4.0272 O 0 0 0.0400 -1.6841 -3.1748 O 0 0 0.1325 -3.1448 -0.4737 O 0 0 1.3042 2.0996 -6.4748 H 0 0 -1.3105 1.1245 -0.6754 H 0 0 -2.6270 4.3803 -5.7693 H 0 0 -3.1316 3.9609 -4.1488 H 0 0 0.0550 -0.5780 1.0630 H 0 0 -0.9985 -1.4865 -0.8240 H 0 0 2.0300 0.3655 -2.2934 H 0 0 1.7332 -1.9642 -2.0787 H 0 0 2.7297 -1.8131 0.2068 H 0 0 1.7076 -2.4600 1.4937 H 0 0 1.2304 1.8551 2.6393 H 0 0 0.9309 0.0245 6.1191 H 0 0 -3.3369 -1.9822 5.8090 H 0 0 -4.0616 1.4871 4.2669 H 0 0 -0.1860 -2.6296 -3.1531 H 0 0 -0.3111 -3.3013 0.3774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 235 > 7.65264 > -7.71046 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5462 -3.2412 4.3198 N 0 0 1.8896 -2.1244 4.7139 C 0 0 2.7309 -3.4566 2.9851 C 0 0 1.3636 -1.1443 3.9541 N 0 0 2.2191 -2.4908 2.1048 C 0 0 1.5658 -1.3961 2.6515 C 0 0 2.2383 -2.4060 0.7334 N 0 0 1.6126 -1.2829 0.4510 C 0 0 1.1803 -0.6374 1.5787 N 0 0 3.3960 -4.5810 2.5340 N 0 0 -2.8620 8.0988 -1.2128 P 0 0 -1.3878 7.9225 -0.5817 O 0 0 -0.8165 6.8566 0.4865 P 0 0 -0.7138 5.4652 -0.3211 O 0 0 0.1120 5.0242 -1.6348 P 0 0 -0.3480 2.2247 0.1402 C 0 0 3 0 0 0 -0.2990 0.8140 0.4483 O 0 0 0.4319 2.9382 1.2506 C 0 0 3 0 0 0 0.4657 0.6199 1.6479 C 0 0 3 0 0 0 1.3371 1.8581 1.8079 C 0 0 3 0 0 0 0.2453 2.4115 -1.2564 C 0 0 -0.3569 3.5082 -1.9324 O 0 0 -0.5998 5.8626 -2.8207 O 0 0 1.5965 5.2324 -1.5487 O 0 0 0.7249 7.3048 0.6794 O 0 0 -1.5987 6.7763 1.7652 O 0 0 -3.7498 8.6336 0.0282 O 0 0 -3.4192 6.8772 -1.8835 O 0 0 -2.7473 9.3939 -2.1713 O 0 0 2.5077 1.7643 1.0050 O 0 0 -0.4915 3.3449 2.2580 O 0 0 1.7726 -2.0050 5.7856 H 0 0 1.4502 -0.8929 -0.5447 H 0 0 3.7502 -5.2531 3.2007 H 0 0 3.5317 -4.7384 1.5446 H 0 0 -1.4027 2.5236 0.1419 H 0 0 0.9681 3.8232 0.8995 H 0 0 -0.2597 0.5451 2.4676 H 0 0 1.6365 2.0084 2.8499 H 0 0 0.0525 1.5232 -1.8681 H 0 0 1.3320 2.5406 -1.2361 H 0 0 -1.5702 5.7827 -2.9398 H 0 0 1.2979 7.3860 -0.1126 H 0 0 -3.4569 9.4372 0.5082 H 0 0 -2.3504 9.2912 -3.0624 H 0 0 2.9948 2.6002 1.1022 H 0 0 0.0223 3.7566 2.9737 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 236 > 7.67697 > -7.68613 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6349 2.0199 -0.3861 N 0 0 1.3445 1.6278 -0.4887 C 0 0 3.6011 1.0638 -0.2791 C 0 0 0.8440 0.3790 -0.5008 N 0 0 3.1812 -0.2758 -0.2830 C 0 0 1.8216 -0.5339 -0.3958 C 0 0 3.8910 -1.4472 -0.1877 N 0 0 2.9846 -2.3981 -0.2356 C 0 0 1.7119 -1.8989 -0.3712 N 0 0 4.9340 1.4133 -0.1705 N 0 0 -0.4375 1.7763 3.4368 P 0 0 -1.7658 2.5736 2.9841 O 0 0 -2.1984 3.1515 1.5388 P 0 0 -2.5049 1.8170 0.6858 O 0 0 -3.7418 0.7804 0.6811 P 0 0 -1.6535 -2.0632 -0.9892 C 0 0 3 0 0 0 -0.6201 -1.9687 0.0182 O 0 0 -0.9274 -2.3920 -2.2885 C 0 0 3 0 0 0 0.5221 -2.7318 -0.4160 C 0 0 3 0 0 0 0.1535 -3.3233 -1.7775 C 0 0 3 0 0 0 -2.4657 -0.7780 -0.9942 C 0 0 -3.0961 -0.6447 0.2758 O 0 0 -4.0903 0.5856 2.2488 O 0 0 -4.9101 1.2080 -0.1593 O 0 0 -3.6632 3.7822 1.8028 O 0 0 -1.2120 4.0883 0.9065 O 0 0 -0.7242 1.3320 4.9634 O 0 0 0.8365 2.5511 3.2569 O 0 0 -0.4770 0.3830 2.6203 O 0 0 1.2409 -3.4776 -2.6625 O 0 0 -0.3341 -1.2380 -2.8695 O 0 0 0.6178 2.4279 -0.5740 H 0 0 3.1846 -3.4594 -0.1782 H 0 0 5.1961 2.3896 -0.1714 H 0 0 5.6488 0.7027 -0.0914 H 0 0 -2.2902 -2.9045 -0.6863 H 0 0 -1.5702 -2.8602 -3.0400 H 0 0 0.6792 -3.5313 0.3182 H 0 0 -0.2882 -4.3144 -1.6100 H 0 0 -1.8266 0.0943 -1.1567 H 0 0 -3.2386 -0.8070 -1.7685 H 0 0 -3.3782 0.3095 2.8636 H 0 0 -3.7304 4.6595 2.2363 H 0 0 -1.5323 0.8132 5.1634 H 0 0 -1.2605 -0.2003 2.7048 H 0 0 0.8827 -3.7636 -3.5199 H 0 0 -1.0491 -0.6978 -3.2465 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 237 > 7.96775 > -7.39535 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7733 -0.1159 4.9602 N 0 0 -0.1284 0.6697 4.0661 C 0 0 -0.6871 -1.4706 4.8232 C 0 0 0.6204 0.3023 3.0087 N 0 0 0.0735 -1.9581 3.7492 C 0 0 0.6758 -1.0354 2.9076 C 0 0 0.3625 -3.2374 3.3446 N 0 0 1.1269 -3.0969 2.2819 C 0 0 1.3311 -1.7825 1.9595 N 0 0 -1.3236 -2.3145 5.7134 N 0 0 -1.3660 4.8308 -2.6783 P 0 0 -2.2768 3.8834 -3.6102 O 0 0 -3.3315 2.7027 -3.3087 P 0 0 -2.4758 1.5744 -2.5338 O 0 0 -1.2500 0.6502 -3.0329 P 0 0 1.4921 -0.4932 -1.2695 C 0 0 3 0 0 0 1.3185 -0.2974 0.1520 O 0 0 2.7297 -1.3670 -1.4136 C 0 0 3 0 0 0 2.1348 -1.2403 0.8781 C 0 0 3 0 0 0 2.6624 -2.2231 -0.1642 C 0 0 3 0 0 0 0.2253 -1.1498 -1.8138 C 0 0 -0.8542 -0.2228 -1.7313 O 0 0 -1.9649 -0.4185 -4.0141 O 0 0 -0.1179 1.4110 -3.6605 O 0 0 -4.2880 3.3004 -2.1511 O 0 0 -4.0649 2.1977 -4.5174 O 0 0 -2.4176 5.8668 -2.0190 O 0 0 -0.2270 5.4996 -3.3921 O 0 0 -0.9157 3.9074 -1.4314 O 0 0 3.9250 -2.7585 0.1790 O 0 0 3.8935 -0.5405 -1.4045 O 0 0 -0.2296 1.7379 4.2242 H 0 0 1.5517 -3.9177 1.7211 H 0 0 -1.8585 -1.9244 6.4772 H 0 0 -1.2542 -3.3182 5.6130 H 0 0 1.6320 0.4988 -1.7115 H 0 0 2.7572 -1.9527 -2.3366 H 0 0 2.9549 -0.6911 1.3579 H 0 0 1.9650 -3.0497 -0.3402 H 0 0 -0.0632 -2.0218 -1.2190 H 0 0 0.3594 -1.4679 -2.8530 H 0 0 -2.7255 -0.9368 -3.6752 H 0 0 -3.8884 3.5717 -1.2978 H 0 0 -3.1830 5.5196 -1.5149 H 0 0 -0.1672 3.2846 -1.5496 H 0 0 3.8305 -3.2116 1.0337 H 0 0 3.8513 0.0475 -0.6319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 238 > 8.18675 > -7.17635 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0376 -1.6201 6.1252 N 0 0 0.7425 -2.5326 5.4986 C 0 0 -0.5408 -0.5788 5.4002 C 0 0 1.1184 -2.5732 4.2061 N 0 0 -0.2060 -0.5282 4.0379 C 0 0 0.6062 -1.5322 3.5314 C 0 0 -0.5419 0.3645 3.0485 N 0 0 0.0507 -0.0868 1.9633 C 0 0 0.7646 -1.2296 2.2048 N 0 0 -1.3441 0.3764 5.9944 N 0 0 6.1936 -8.2914 -0.2447 P 0 0 5.4654 -7.1783 0.6668 O 0 0 4.2928 -6.1195 0.3382 P 0 0 4.7892 -5.3554 -0.9919 O 0 0 4.0236 -4.3885 -2.0313 P 0 0 1.8047 -1.4022 -1.0136 C 0 0 3 0 0 0 2.1921 -1.1043 0.3391 O 0 0 0.5425 -2.2494 -0.9092 C 0 0 3 0 0 0 1.5276 -2.0081 1.2432 C 0 0 3 0 0 0 0.6634 -2.9602 0.4218 C 0 0 3 0 0 0 2.9962 -1.9905 -1.7685 C 0 0 3.4902 -3.1586 -1.1303 O 0 0 5.2354 -3.7495 -2.8918 O 0 0 2.9707 -5.0725 -2.8545 O 0 0 3.0753 -7.0473 -0.1820 O 0 0 3.9407 -5.2167 1.4845 O 0 0 7.0588 -7.4244 -1.3002 O 0 0 5.2740 -9.2933 -0.8796 O 0 0 7.3213 -8.9357 0.7159 O 0 0 1.3309 -4.2058 0.2644 O 0 0 0.3240 -3.1130 -2.0030 O 0 0 1.1139 -3.3381 6.1230 H 0 0 -0.0057 0.3718 0.9855 H 0 0 -1.5640 0.3041 6.9786 H 0 0 -1.7162 1.1459 5.4543 H 0 0 1.5554 -0.4511 -1.4995 H 0 0 -0.3145 -1.5669 -0.8534 H 0 0 2.3117 -2.5341 1.7990 H 0 0 -0.3146 -3.1754 0.8648 H 0 0 3.8180 -1.2668 -1.7773 H 0 0 2.7241 -2.2072 -2.8070 H 0 0 5.9658 -3.2991 -2.4169 H 0 0 3.2355 -7.6678 -0.9246 H 0 0 7.6936 -6.7593 -0.9587 H 0 0 7.0536 -9.6131 1.3728 H 0 0 1.4381 -4.5942 1.1496 H 0 0 0.9952 -3.8157 -1.9683 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 239 > 8.27435 > -7.08875 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4071 -2.1318 -2.1313 N 0 0 0.1524 -1.6078 -1.0161 C 0 0 -1.6377 -1.6873 -2.5163 C 0 0 -0.3431 -0.6696 -0.1874 N 0 0 -2.2435 -0.7055 -1.7168 C 0 0 -1.5528 -0.2589 -0.5984 C 0 0 -3.4532 -0.0638 -1.8276 N 0 0 -3.5007 0.7542 -0.7988 C 0 0 -2.3717 0.6759 -0.0237 N 0 0 -2.2502 -2.1923 -3.6477 N 0 0 1.9218 8.6258 5.8118 P 0 0 1.4695 7.1022 5.5394 O 0 0 0.7748 6.0136 6.5067 P 0 0 0.7287 4.6655 5.6232 O 0 0 0.2234 3.1741 5.9745 P 0 0 -0.2394 1.4184 2.5391 C 0 0 3 0 0 0 -0.7665 1.8276 1.2647 O 0 0 -1.1646 0.3034 3.0164 C 0 0 3 0 0 0 -2.1554 1.4544 1.1848 C 0 0 3 0 0 0 -2.5181 0.7069 2.4656 C 0 0 3 0 0 0 -0.1320 2.6441 3.4426 C 0 0 0.5375 2.3061 4.6476 O 0 0 1.3227 2.6403 7.0334 O 0 0 -1.1941 3.0909 6.4626 O 0 0 1.9126 5.7081 7.6134 O 0 0 -0.5491 6.4364 7.0735 O 0 0 2.4121 9.1412 4.3599 O 0 0 2.9400 8.7985 6.9007 O 0 0 0.5434 9.4346 6.0469 O 0 0 -3.1736 1.5985 3.3632 O 0 0 -1.1594 0.1001 4.4116 O 0 0 1.1309 -1.9971 -0.7567 H 0 0 -4.3199 1.4202 -0.5639 H 0 0 -1.7806 -2.8998 -4.1961 H 0 0 -3.1623 -1.8621 -3.9324 H 0 0 0.7681 1.0140 2.3856 H 0 0 -0.8539 -0.6328 2.5372 H 0 0 -2.7292 2.3822 1.0738 H 0 0 -3.1813 -0.1517 2.3192 H 0 0 -1.1154 3.0747 3.6564 H 0 0 0.4455 3.4272 2.9383 H 0 0 2.2704 2.6611 6.7818 H 0 0 2.8053 5.4345 7.3129 H 0 0 1.7969 9.0690 3.5995 H 0 0 0.1044 9.3787 6.9223 H 0 0 -4.0141 1.8612 2.9506 H 0 0 -1.8542 -0.5484 4.6164 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 240 > 8.48781 > -6.87529 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7834 -3.6875 1.8344 N 0 0 2.1940 -2.4034 1.7157 C 0 0 0.4473 -3.9399 1.9422 C 0 0 1.4504 -1.2818 1.6892 N 0 0 -0.4178 -2.8348 1.9141 C 0 0 0.1433 -1.5715 1.7872 C 0 0 -1.7871 -2.7515 1.9919 N 0 0 -2.0556 -1.4666 1.9106 C 0 0 -0.9199 -0.7084 1.7838 N 0 0 -0.0206 -5.2342 2.0707 N 0 0 1.0514 -1.7527 5.9690 P 0 0 1.5208 -0.2111 6.0449 O 0 0 2.9705 0.4569 6.2773 P 0 0 3.7369 0.2844 4.8711 O 0 0 3.8204 1.1484 3.5132 P 0 0 0.6382 2.4901 1.6221 C 0 0 3 0 0 0 0.3075 1.1941 1.0816 O 0 0 -0.4453 2.8216 2.6494 C 0 0 3 0 0 0 -0.9151 0.7377 1.6863 C 0 0 3 0 0 0 -1.0391 1.4754 3.0128 C 0 0 3 0 0 0 2.0936 2.4810 2.0829 C 0 0 2.2998 1.5885 3.1728 O 0 0 4.5270 2.5239 3.9905 O 0 0 4.5407 0.4511 2.3946 O 0 0 2.6458 2.0375 6.3683 O 0 0 3.7164 -0.0865 7.4615 O 0 0 2.1351 -2.4482 4.9930 O 0 0 -0.3747 -1.9592 5.5486 O 0 0 1.4112 -2.3695 7.4183 O 0 0 -0.2562 0.8402 4.0122 O 0 0 0.0011 3.5687 3.7591 O 0 0 3.2661 -2.2607 1.6355 H 0 0 -3.0439 -1.0279 1.9400 H 0 0 0.6351 -6.0034 2.0871 H 0 0 -1.0113 -5.4192 2.1503 H 0 0 0.5649 3.2035 0.7921 H 0 0 -1.2199 3.4144 2.1465 H 0 0 -1.7266 1.0237 1.0050 H 0 0 -2.0701 1.5322 3.3748 H 0 0 2.4013 3.4840 2.3952 H 0 0 2.7329 2.1641 1.2516 H 0 0 4.1326 3.0285 4.7331 H 0 0 2.1343 2.4587 5.6461 H 0 0 3.0882 -2.3759 5.2125 H 0 0 0.8032 -2.2011 8.1692 H 0 0 -0.3868 1.3309 4.8413 H 0 0 0.6713 3.0426 4.2254 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 241 > 8.67145 > -6.69165 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3296 3.2670 -6.3091 N 0 0 0.6360 3.2597 -5.3599 C 0 0 -1.4279 2.4769 -6.1321 C 0 0 0.6814 2.5591 -4.2102 N 0 0 -1.4784 1.7037 -4.9626 C 0 0 -0.4168 1.7991 -4.0753 C 0 0 -2.4208 0.8208 -4.4937 N 0 0 -1.9442 0.3882 -3.3457 C 0 0 -0.7332 0.9525 -3.0448 N 0 0 -2.4392 2.4486 -7.0732 N 0 0 1.7498 1.2311 6.9353 P 0 0 0.7168 0.4338 5.9887 O 0 0 0.8879 -0.9165 5.1218 P 0 0 -0.4807 -1.0229 4.2756 O 0 0 -0.9607 -2.0059 3.0891 P 0 0 -0.6444 -0.7092 -0.1381 C 0 0 3 0 0 0 -0.8011 0.5975 -0.7260 O 0 0 0.0614 -1.5603 -1.1916 C 0 0 3 0 0 0 0.0770 0.7165 -1.8623 C 0 0 3 0 0 0 0.9378 -0.5437 -1.8887 C 0 0 3 0 0 0 0.0953 -0.5413 1.1886 C 0 0 0.1205 -1.7641 1.9102 O 0 0 -0.5740 -3.4777 3.6370 O 0 0 -2.3961 -1.8524 2.6789 O 0 0 1.9987 -0.5160 4.0180 O 0 0 1.2245 -2.1356 5.9303 O 0 0 0.8698 2.4101 7.6027 O 0 0 2.9847 1.7170 6.2321 O 0 0 2.0461 0.2313 8.1693 O 0 0 1.3045 -0.9667 -3.1869 O 0 0 0.8287 -2.6214 -0.6609 O 0 0 1.4861 3.9051 -5.5527 H 0 0 -2.4338 -0.3269 -2.6989 H 0 0 -2.3656 3.0214 -7.9026 H 0 0 -3.2513 1.8608 -6.9428 H 0 0 -1.6397 -1.1227 0.0586 H 0 0 -0.6593 -1.9870 -1.8990 H 0 0 0.6968 1.6070 -1.7089 H 0 0 1.8598 -0.3916 -1.3144 H 0 0 -0.3779 0.2428 1.7919 H 0 0 1.1281 -0.2165 1.0265 H 0 0 -1.1586 -3.9048 4.2987 H 0 0 1.8525 0.2817 3.4665 H 0 0 0.0519 2.1736 8.0894 H 0 0 1.2915 -0.1149 8.6916 H 0 0 1.8251 -0.2513 -3.5904 H 0 0 0.2292 -3.1829 -0.1401 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 242 > 8.70246 > -6.66064 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7291 0.4117 0.2915 N 0 0 -2.7746 0.1089 -0.6184 C 0 0 -3.3631 0.5706 1.5958 C 0 0 -1.4548 -0.0693 -0.4246 N 0 0 -2.0035 0.4046 1.9040 C 0 0 -1.1330 0.0933 0.8683 C 0 0 -1.3262 0.4954 3.0950 N 0 0 -0.0714 0.2447 2.7925 C 0 0 0.0996 -0.0153 1.4545 N 0 0 -4.3019 0.8811 2.5620 N 0 0 4.6576 -4.7501 -3.6826 P 0 0 5.8792 -4.5931 -2.6402 O 0 0 6.1227 -3.5602 -1.4234 P 0 0 5.9384 -2.1141 -2.1157 O 0 0 5.6008 -0.6535 -1.5169 P 0 0 1.6637 -1.0098 -1.3908 C 0 0 3 0 0 0 1.3835 0.1149 -0.5291 O 0 0 1.5312 -2.2640 -0.5331 C 0 0 3 0 0 0 1.3871 -0.3076 0.8466 C 0 0 3 0 0 0 1.8340 -1.7670 0.8650 C 0 0 3 0 0 0 3.0424 -0.8051 -2.0183 C 0 0 4.0636 -0.7807 -1.0294 O 0 0 6.4304 -0.6166 -0.1293 O 0 0 5.8917 0.4855 -2.4499 O 0 0 4.7959 -3.7256 -0.5163 O 0 0 7.4148 -3.7400 -0.6825 O 0 0 4.7629 -3.4293 -4.6094 O 0 0 3.3090 -4.9553 -3.0564 O 0 0 5.1174 -5.9363 -4.6781 O 0 0 1.2473 -2.5445 1.8866 O 0 0 0.2008 -2.7691 -0.6161 O 0 0 -3.1210 -0.0059 -1.6397 H 0 0 0.7531 0.2330 3.4927 H 0 0 -5.2720 0.9904 2.2997 H 0 0 -4.0285 0.9961 3.5285 H 0 0 0.9147 -0.9965 -2.1907 H 0 0 2.1896 -3.0771 -0.8480 H 0 0 2.1187 0.3181 1.3724 H 0 0 2.9191 -1.7867 1.0211 H 0 0 3.0680 0.1525 -2.5493 H 0 0 3.2546 -1.6096 -2.7298 H 0 0 6.4623 0.2210 0.3800 H 0 0 4.7226 -4.4999 0.0812 H 0 0 5.6104 -3.2361 -5.0635 H 0 0 5.0211 -6.8670 -4.3840 H 0 0 1.5228 -3.4665 1.7474 H 0 0 -0.4182 -2.0405 -0.4496 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 243 > 8.74404 > -6.61906 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3380 -3.2725 4.1269 N 0 0 -4.6416 -2.6101 2.9857 C 0 0 -3.0290 -3.5474 4.3960 C 0 0 -3.8100 -2.1587 2.0265 N 0 0 -2.0788 -3.1186 3.4560 C 0 0 -2.5353 -2.4517 2.3285 C 0 0 -0.7099 -3.2316 3.4279 N 0 0 -0.3404 -2.6452 2.3089 C 0 0 -1.4091 -2.1606 1.6031 N 0 0 -2.6689 -4.2196 5.5488 N 0 0 2.5707 3.5769 -2.1467 P 0 0 1.8304 2.5218 -3.1152 O 0 0 0.7569 2.7096 -4.3038 P 0 0 0.4195 1.2135 -4.7975 O 0 0 -0.5305 0.0273 -4.2619 P 0 0 0.7028 -0.9452 -0.6522 C 0 0 3 0 0 0 -0.3000 -1.9647 -0.4689 O 0 0 0.3143 0.2092 0.2665 C 0 0 3 0 0 0 -1.3812 -1.4528 0.3322 C 0 0 3 0 0 0 -1.1773 0.0491 0.4789 C 0 0 3 0 0 0 0.8556 -0.6558 -2.1445 C 0 0 -0.3113 -0.0370 -2.6630 O 0 0 -2.0193 0.6441 -4.4057 O 0 0 -0.3517 -1.2785 -4.9825 O 0 0 -0.5802 3.1937 -3.5354 O 0 0 1.2089 3.6322 -5.3989 O 0 0 3.2502 4.6340 -3.1644 O 0 0 3.5332 2.9636 -1.1716 O 0 0 1.3819 4.4293 -1.4614 O 0 0 -1.9050 0.7270 -0.5400 O 0 0 0.6867 1.4859 -0.2029 O 0 0 -5.6967 -2.4177 2.8237 H 0 0 0.6809 -2.5457 1.9678 H 0 0 -3.3838 -4.5123 6.2009 H 0 0 -1.6984 -4.4226 5.7465 H 0 0 1.6527 -1.3726 -0.3088 H 0 0 0.8169 0.0568 1.2296 H 0 0 -2.3106 -1.6988 -0.1936 H 0 0 -1.5066 0.4592 1.4391 H 0 0 1.0209 -1.5954 -2.6823 H 0 0 1.7113 0.0013 -2.3220 H 0 0 -2.2271 1.4998 -3.9750 H 0 0 -0.9038 2.6713 -2.7711 H 0 0 2.6832 5.0861 -3.8248 H 0 0 0.9014 4.0426 -0.6987 H 0 0 -2.8502 0.5618 -0.3817 H 0 0 0.1609 1.6759 -0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 244 > 8.75571 > -6.60739 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0495 -1.7901 0.4435 N 0 0 6.3245 -1.5095 -0.6638 C 0 0 6.3898 -2.0214 1.6141 C 0 0 4.9878 -1.4212 -0.7939 N 0 0 4.9877 -1.9553 1.5844 C 0 0 4.3725 -1.6604 0.3747 C 0 0 4.0533 -2.1304 2.5747 N 0 0 2.8941 -1.9426 1.9840 C 0 0 3.0292 -1.6679 0.6441 N 0 0 7.0860 -2.3058 2.7738 N 0 0 -0.2570 5.0911 -0.9947 P 0 0 -0.6263 3.8621 -1.9718 O 0 0 -1.0495 2.3344 -1.6712 P 0 0 -1.1017 1.6376 -3.1255 O 0 0 -1.3242 0.1073 -3.5884 P 0 0 2.2161 -1.3242 -2.5772 C 0 0 3 0 0 0 2.3344 -0.5801 -1.3421 O 0 0 1.8786 -2.7621 -2.1939 C 0 0 3 0 0 0 1.9042 -1.3960 -0.2374 C 0 0 3 0 0 0 1.2082 -2.6088 -0.8459 C 0 0 3 0 0 0 1.1798 -0.6293 -3.4601 C 0 0 -0.1230 -0.7276 -2.9011 O 0 0 -2.6266 -0.3573 -2.7493 O 0 0 -1.4553 -0.0792 -5.0728 O 0 0 0.2706 1.7033 -0.9860 O 0 0 -2.3029 2.1829 -0.8591 O 0 0 -1.5023 5.1607 0.0344 O 0 0 0.0286 6.3872 -1.6960 O 0 0 0.9568 4.5516 -0.0752 O 0 0 1.2551 -3.7840 -0.0666 O 0 0 3.0963 -3.4920 -2.0605 O 0 0 6.8988 -1.3320 -1.5666 H 0 0 1.9280 -1.9947 2.4675 H 0 0 8.0960 -2.3446 2.7536 H 0 0 6.5968 -2.4796 3.6414 H 0 0 3.1890 -1.2642 -3.0784 H 0 0 1.2646 -3.2835 -2.9340 H 0 0 1.1951 -0.8035 0.3531 H 0 0 0.1524 -2.3619 -1.0073 H 0 0 1.1643 -1.0909 -4.4527 H 0 0 1.4315 0.4312 -3.5675 H 0 0 -2.6189 -0.2645 -1.7730 H 0 0 1.1295 1.7744 -1.4541 H 0 0 -1.7411 4.3569 0.5434 H 0 0 1.8660 4.5509 -0.4429 H 0 0 0.8064 -3.5953 0.7751 H 0 0 2.8707 -4.3643 -1.6946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 245 > 8.8929 > -6.4702 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5172 2.6206 -6.1982 N 0 0 1.5100 2.1268 -5.4211 C 0 0 -0.7738 2.4716 -5.7830 C 0 0 1.4159 1.4800 -4.2428 N 0 0 -0.9818 1.8073 -4.5643 C 0 0 0.1317 1.3551 -3.8718 C 0 0 -2.1326 1.4954 -3.8831 N 0 0 -1.7299 0.8632 -2.8014 C 0 0 -0.3659 0.7505 -2.7451 N 0 0 -1.8228 2.9571 -6.5410 N 0 0 2.1948 0.7493 5.4751 P 0 0 0.7171 0.4916 4.8834 O 0 0 -0.7354 0.4345 5.5852 P 0 0 -1.7214 -0.0291 4.3950 O 0 0 -1.6211 -1.1622 3.2501 P 0 0 -0.7210 -1.1313 -0.0646 C 0 0 3 0 0 0 -0.2847 0.1932 -0.4550 O 0 0 -0.4574 -2.0341 -1.2681 C 0 0 3 0 0 0 0.4294 0.1135 -1.7052 C 0 0 3 0 0 0 0.7299 -1.3642 -1.9242 C 0 0 3 0 0 0 0.0114 -1.5187 1.2195 C 0 0 -0.4118 -0.6764 2.2908 O 0 0 -1.0146 -2.4432 4.0304 O 0 0 -2.9200 -1.4307 2.5460 O 0 0 -0.6444 -0.8709 6.5350 O 0 0 -1.1426 1.6940 6.2916 O 0 0 2.3738 -0.3952 6.6032 O 0 0 3.2873 0.7665 4.4457 O 0 0 2.0724 2.1087 6.3392 O 0 0 0.8730 -1.7185 -3.2841 O 0 0 -0.2050 -3.3858 -0.9392 O 0 0 2.5160 2.2726 -5.7996 H 0 0 -2.3836 0.4687 -2.0357 H 0 0 -2.7783 2.8454 -6.2302 H 0 0 -1.6323 3.4290 -7.4143 H 0 0 -1.7961 -1.0699 0.1328 H 0 0 -1.3179 -2.0242 -1.9472 H 0 0 1.3502 0.6990 -1.6070 H 0 0 1.6568 -1.6390 -1.4059 H 0 0 -0.1761 -2.5619 1.4912 H 0 0 1.0915 -1.3769 1.1132 H 0 0 -0.1773 -2.3407 4.5308 H 0 0 -1.3847 -1.0611 7.1496 H 0 0 1.7065 -0.4630 7.3189 H 0 0 2.0895 2.9708 5.8716 H 0 0 0.9514 -2.6867 -3.3266 H 0 0 0.6575 -3.4405 -0.4945 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 246 > 8.93159 > -6.43151 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3813 3.9692 -1.7867 N 0 0 2.9864 2.7698 -1.9552 C 0 0 1.0194 4.0113 -1.7158 C 0 0 2.4237 1.5517 -2.0707 N 0 0 0.3355 2.7907 -1.8239 C 0 0 1.0861 1.6384 -1.9961 C 0 0 -1.0025 2.4899 -1.7865 N 0 0 -1.0646 1.1817 -1.9232 C 0 0 0.1724 0.6132 -2.0572 N 0 0 0.3557 5.2112 -1.5413 N 0 0 -3.0140 -0.6731 2.7192 P 0 0 -2.0499 -0.0789 3.8690 O 0 0 -0.5061 0.3937 3.8553 P 0 0 0.2573 -0.7967 3.0772 O 0 0 1.7884 -0.9281 2.5815 P 0 0 0.1321 -1.6334 -0.0540 C 0 0 3 0 0 0 1.1662 -1.1825 -0.9592 O 0 0 -1.0560 -2.0640 -0.9263 C 0 0 3 0 0 0 0.5259 -0.7890 -2.1861 C 0 0 3 0 0 0 -0.5550 -1.8471 -2.3441 C 0 0 3 0 0 0 0.7080 -2.6909 0.8777 C 0 0 1.8289 -2.2331 1.6285 O 0 0 1.9749 0.3043 1.5494 O 0 0 2.8089 -0.9486 3.6827 O 0 0 -0.5019 1.6117 2.7916 O 0 0 0.0521 0.7379 5.2045 O 0 0 -4.4803 -0.5899 3.3958 O 0 0 -2.6403 -2.0347 2.2138 O 0 0 -3.0580 0.4925 1.6011 O 0 0 -1.5661 -1.5003 -3.2641 O 0 0 -1.4147 -3.4234 -0.7335 O 0 0 4.0697 2.7953 -2.0024 H 0 0 -1.9838 0.6142 -1.9214 H 0 0 -0.6534 5.2388 -1.4860 H 0 0 0.8848 6.0694 -1.4680 H 0 0 -0.1676 -0.7503 0.5197 H 0 0 -1.9416 -1.4621 -0.6973 H 0 0 1.2473 -0.8516 -3.0091 H 0 0 -0.0918 -2.7748 -2.7055 H 0 0 1.0659 -3.5467 0.2955 H 0 0 -0.0485 -3.0551 1.5794 H 0 0 2.2031 1.1895 1.9044 H 0 0 0.3086 2.1553 2.6959 H 0 0 -5.2409 -0.9977 2.9295 H 0 0 -2.2933 0.5988 0.9961 H 0 0 -2.2475 -2.1928 -3.2269 H 0 0 -2.1308 -3.6286 -1.3584 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 247 > 9.1773 > -6.1858 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1964 4.0371 -0.7632 N 0 0 1.3440 3.3205 -0.7171 C 0 0 -0.9265 3.4432 -1.2606 C 0 0 1.5588 2.0487 -1.1049 N 0 0 -0.8089 2.1132 -1.6925 C 0 0 0.4305 1.5018 -1.5848 C 0 0 -1.7281 1.2433 -2.2226 N 0 0 -1.0667 0.1221 -2.4191 C 0 0 0.2474 0.2221 -2.0509 N 0 0 -2.1229 4.1324 -1.3252 N 0 0 -0.6134 3.0911 3.6091 P 0 0 -0.5170 1.4799 3.6414 O 0 0 -0.1861 0.4022 2.4852 P 0 0 -0.3276 -1.0189 3.2424 O 0 0 -0.3826 -2.5194 2.6434 P 0 0 0.4586 -2.4058 -0.5699 C 0 0 3 0 0 0 1.3837 -1.3023 -0.7060 O 0 0 0.2763 -2.9941 -1.9734 C 0 0 3 0 0 0 1.2708 -0.8066 -2.0510 C 0 0 3 0 0 0 1.0890 -2.0743 -2.8738 C 0 0 3 0 0 0 0.9565 -3.3415 0.5223 C 0 0 0.9692 -2.6450 1.7655 O 0 0 -0.0772 -3.4430 3.9353 O 0 0 -1.6663 -2.8529 1.9391 O 0 0 -1.4936 0.4601 1.5368 O 0 0 1.1212 0.6193 1.7830 O 0 0 -1.6433 3.3988 2.4015 O 0 0 -0.9708 3.7411 4.9133 O 0 0 0.8109 3.5525 2.9984 O 0 0 0.5005 -1.8520 -4.1375 O 0 0 0.7411 -4.3317 -2.0876 O 0 0 2.2045 3.8417 -0.3118 H 0 0 -1.5040 -0.7834 -2.8142 H 0 0 -2.1669 5.0892 -1.0020 H 0 0 -2.9543 3.6891 -1.6918 H 0 0 -0.4874 -1.9506 -0.2558 H 0 0 -0.7835 -3.0110 -2.2473 H 0 0 2.2088 -0.3123 -2.3294 H 0 0 2.0768 -2.5181 -3.0527 H 0 0 1.9872 -3.6536 0.3276 H 0 0 0.3300 -4.2345 0.6122 H 0 0 0.7270 -3.2619 4.4668 H 0 0 -1.4924 -0.0400 0.6936 H 0 0 -2.6056 3.3004 2.5627 H 0 0 1.5948 3.5712 3.5875 H 0 0 0.3533 -2.7209 -4.5485 H 0 0 1.6901 -4.3452 -1.8773 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 248 > 9.25592 > -6.10718 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2773 4.5425 -1.4760 N 0 0 1.4448 3.8604 -1.4080 C 0 0 -0.8647 3.8577 -1.7731 C 0 0 1.6640 2.5452 -1.5980 N 0 0 -0.7444 2.4761 -1.9872 C 0 0 0.5168 1.9102 -1.8862 C 0 0 -1.6777 1.5163 -2.2865 N 0 0 -1.0016 0.3886 -2.3538 C 0 0 0.3350 0.5690 -2.1257 N 0 0 -2.0817 4.5083 -1.8495 N 0 0 0.0715 2.0925 2.6804 P 0 0 -0.4991 1.1038 3.8251 O 0 0 -1.3295 -0.2756 3.7041 P 0 0 -0.3245 -1.2873 2.9532 O 0 0 -0.5377 -2.7802 2.3785 P 0 0 0.9342 -1.5862 -0.1123 C 0 0 3 0 0 0 1.7745 -0.5620 -0.6894 O 0 0 0.4759 -2.4868 -1.2669 C 0 0 3 0 0 0 1.3939 -0.4222 -2.0697 C 0 0 3 0 0 0 1.1304 -1.8613 -2.4886 C 0 0 3 0 0 0 1.6808 -2.2408 1.0415 C 0 0 0.8987 -3.1885 1.7543 O 0 0 -0.6215 -3.6881 3.7141 O 0 0 -1.6988 -2.9473 1.4422 O 0 0 -1.3673 -0.8308 5.2214 O 0 0 -2.6766 -0.1359 3.0570 O 0 0 -1.2645 2.6411 1.9560 O 0 0 1.0866 1.4718 1.7675 O 0 0 0.5950 3.3675 3.5239 O 0 0 0.3711 -1.9826 -3.6712 O 0 0 0.9076 -3.8304 -1.1176 O 0 0 2.3200 4.4542 -1.1677 H 0 0 -1.4455 -0.5752 -2.5565 H 0 0 -2.1267 5.5048 -1.6857 H 0 0 -2.9269 3.9981 -2.0677 H 0 0 0.0526 -1.0629 0.2761 H 0 0 -0.6167 -2.5040 -1.3365 H 0 0 2.2354 -0.0086 -2.6377 H 0 0 2.0939 -2.3558 -2.6708 H 0 0 2.0381 -1.4798 1.7447 H 0 0 2.5805 -2.7476 0.6747 H 0 0 -1.4651 -3.7176 4.2137 H 0 0 -0.5216 -0.9445 5.7050 H 0 0 -1.1741 3.2083 1.1612 H 0 0 1.0776 4.0806 3.0543 H 0 0 0.1893 -2.9280 -3.8074 H 0 0 0.6296 -4.3170 -1.9122 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 249 > 9.88066 > -5.48244 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4313 3.7258 -1.0261 N 0 0 2.7267 3.1777 -0.0083 C 0 0 4.0148 2.8969 -1.9389 C 0 0 2.5028 1.8761 0.2560 N 0 0 3.8377 1.5168 -1.7546 C 0 0 3.0917 1.0962 -0.6651 C 0 0 4.2802 0.4377 -2.4756 N 0 0 3.8124 -0.6166 -1.8400 C 0 0 3.0806 -0.2789 -0.7359 N 0 0 4.7480 3.4078 -2.9936 N 0 0 -5.6742 2.9122 1.3218 P 0 0 -4.9084 1.5574 1.7464 O 0 0 -4.2927 0.3480 0.8735 P 0 0 -3.6730 -0.6371 1.9941 O 0 0 -2.8814 -2.0367 1.8409 P 0 0 0.3434 -2.1550 -0.3508 C 0 0 3 0 0 0 0.9867 -0.9190 0.0390 O 0 0 1.4589 -3.1395 -0.6802 C 0 0 3 0 0 0 2.4016 -1.1320 0.2205 C 0 0 3 0 0 0 2.5847 -2.6484 0.2057 C 0 0 3 0 0 0 -0.5336 -2.6124 0.8114 C 0 0 -1.5649 -1.6480 0.9904 O 0 0 -2.3225 -2.3085 3.3339 O 0 0 -3.7025 -3.1552 1.2678 O 0 0 -5.5959 -0.4538 0.3531 O 0 0 -3.3277 0.7583 -0.1998 O 0 0 -6.8874 2.4001 0.3839 O 0 0 -6.0964 3.7949 2.4587 O 0 0 -4.6694 3.6142 0.2673 O 0 0 3.8604 -3.1154 -0.1609 O 0 0 1.8103 -3.0103 -2.0530 O 0 0 2.2834 3.8831 0.6861 H 0 0 3.9860 -1.6351 -2.1546 H 0 0 4.8646 4.4079 -3.0857 H 0 0 5.1840 2.7906 -3.6654 H 0 0 -0.2814 -1.9241 -1.2212 H 0 0 1.2014 -4.1881 -0.5039 H 0 0 2.6821 -0.7487 1.2096 H 0 0 2.3887 -3.0196 1.2205 H 0 0 0.0316 -2.6723 1.7467 H 0 0 -0.9820 -3.5877 0.5956 H 0 0 -1.7971 -1.6088 3.7765 H 0 0 -6.1017 -0.0916 -0.4051 H 0 0 -7.6974 2.0445 0.8077 H 0 0 -3.8961 4.1113 0.6089 H 0 0 4.5090 -2.6857 0.4225 H 0 0 1.0379 -3.2791 -2.5789 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 250 > 10.16673 > -5.19637 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.6601 3.5069 4.1899 N 0 0 -3.7829 3.6020 3.1635 C 0 0 -4.6279 2.3932 4.9770 C 0 0 -2.8370 2.7238 2.7805 N 0 0 -3.6738 1.4130 4.6607 C 0 0 -2.8366 1.6439 3.5773 C 0 0 -3.3883 0.2028 5.2451 N 0 0 -2.3986 -0.2929 4.5348 C 0 0 -2.0286 0.5407 3.5101 N 0 0 -5.5026 2.2492 6.0378 N 0 0 1.4890 5.3446 -1.3520 P 0 0 0.6639 5.0979 -2.7137 O 0 0 -0.5775 4.1338 -3.0740 P 0 0 -0.2067 2.7068 -2.4177 O 0 0 -0.9995 1.3004 -2.4305 P 0 0 -0.2934 1.5993 0.7624 C 0 0 3 0 0 0 -1.3277 0.7331 1.2663 O 0 0 0.4679 2.0713 1.9964 C 0 0 3 0 0 0 -0.9552 0.2544 2.5722 C 0 0 3 0 0 0 0.3761 0.8971 2.9507 C 0 0 3 0 0 0 0.5271 0.8436 -0.2812 C 0 0 -0.2753 0.3459 -1.3478 O 0 0 -2.4297 1.6478 -1.7594 O 0 0 -1.1247 0.6803 -3.7934 O 0 0 -1.7736 4.6828 -2.1345 O 0 0 -0.9148 4.0811 -4.5358 O 0 0 2.3917 6.6512 -1.6506 O 0 0 2.2801 4.1569 -0.8858 O 0 0 0.3990 5.8718 -0.2827 O 0 0 1.4154 -0.0471 2.7106 O 0 0 1.7860 2.5078 1.7509 O 0 0 -3.8527 4.5079 2.5712 H 0 0 -1.9116 -1.2420 4.7138 H 0 0 -6.1759 2.9772 6.2342 H 0 0 -5.4772 1.4222 6.6190 H 0 0 -0.7761 2.4565 0.2845 H 0 0 -0.0793 2.9140 2.4349 H 0 0 -0.8769 -0.8373 2.5019 H 0 0 0.4430 1.1944 4.0021 H 0 0 1.0031 -0.0349 0.1636 H 0 0 1.3196 1.4705 -0.7002 H 0 0 -2.4722 2.0651 -0.8743 H 0 0 -1.6263 4.7410 -1.1665 H 0 0 1.9509 7.4740 -1.9517 H 0 0 -0.1398 6.6607 -0.5049 H 0 0 2.2511 0.3656 2.9877 H 0 0 2.3034 1.7533 1.4238 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 251 > 10.26563 > -5.09747 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3774 3.7274 -0.9781 N 0 0 2.5909 2.8740 0.0502 C 0 0 2.0265 3.2136 -2.1921 C 0 0 2.5004 1.5306 0.0617 N 0 0 1.9079 1.8182 -2.2863 C 0 0 2.1465 1.0660 -1.1474 C 0 0 1.5888 1.0009 -3.3401 N 0 0 1.6312 -0.2220 -2.8529 C 0 0 1.9347 -0.2430 -1.5196 N 0 0 1.7997 4.0443 -3.2734 N 0 0 -1.4932 2.3690 1.4044 P 0 0 -2.9161 1.6769 1.0940 O 0 0 -3.7290 0.5075 1.8536 P 0 0 -2.7940 -0.7951 1.6993 O 0 0 -2.8754 -2.2779 2.3260 P 0 0 -0.0026 -1.7864 0.3979 C 0 0 3 0 0 0 1.2660 -1.1093 0.5359 O 0 0 0.1168 -2.7442 -0.7893 C 0 0 3 0 0 0 2.0749 -1.3800 -0.6270 C 0 0 3 0 0 0 1.6121 -2.7755 -1.0335 C 0 0 3 0 0 0 -0.3095 -2.4777 1.7205 C 0 0 -1.6072 -3.0551 1.6840 O 0 0 -2.4616 -2.0650 3.8752 O 0 0 -4.1879 -2.9775 2.1248 O 0 0 -3.6002 0.8958 3.4172 O 0 0 -5.1390 0.3198 1.3745 O 0 0 -1.1794 3.2723 0.1027 O 0 0 -0.3972 1.4060 1.7582 O 0 0 -1.8042 3.4578 2.5566 O 0 0 1.9840 -3.2037 -2.3203 O 0 0 -0.5752 -2.1855 -1.9003 O 0 0 2.8691 3.3348 0.9913 H 0 0 1.4407 -1.1104 -3.4366 H 0 0 1.8942 5.0445 -3.1632 H 0 0 1.5328 3.6615 -4.1705 H 0 0 -0.7601 -1.0230 0.1914 H 0 0 -0.3087 -3.7352 -0.6073 H 0 0 3.1312 -1.3967 -0.3321 H 0 0 2.0406 -3.4889 -0.3161 H 0 0 -0.2245 -1.7710 2.5535 H 0 0 0.4161 -3.2738 1.9201 H 0 0 -3.1330 -1.7153 4.4990 H 0 0 -2.7076 1.0288 3.8011 H 0 0 -1.8390 3.9390 -0.1838 H 0 0 -2.4957 4.1343 2.3960 H 0 0 2.9495 -3.1141 -2.3917 H 0 0 -0.3940 -2.7534 -2.6686 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 252 > 10.66443 > -4.69867 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3318 4.1897 -1.9082 N 0 0 -0.2688 3.7626 -1.1864 C 0 0 -1.9082 3.3293 -2.7969 C 0 0 0.3373 2.5605 -1.2119 N 0 0 -1.3483 2.0468 -2.9004 C 0 0 -0.2591 1.7468 -2.0979 C 0 0 -1.6856 0.9647 -3.6734 N 0 0 -0.8282 0.0226 -3.3396 C 0 0 0.0619 0.4421 -2.3904 N 0 0 -3.0008 3.7151 -3.5503 N 0 0 1.4742 1.5238 3.5625 P 0 0 -0.0498 1.4331 4.0778 O 0 0 -1.3021 0.5125 3.6501 P 0 0 -0.8669 -0.9979 4.0220 O 0 0 -0.5752 -2.2631 3.0599 P 0 0 0.2483 -1.9182 -0.2577 C 0 0 3 0 0 0 0.6732 -0.5407 -0.3868 O 0 0 0.5164 -2.5952 -1.6016 C 0 0 3 0 0 0 1.1193 -0.3014 -1.7318 C 0 0 3 0 0 0 1.5352 -1.6753 -2.2399 C 0 0 3 0 0 0 0.9724 -2.5145 0.9445 C 0 0 0.6234 -1.7628 2.1018 O 0 0 0.1404 -3.3258 4.0457 O 0 0 -1.7920 -2.7898 2.3552 O 0 0 -2.4135 0.8639 4.7709 O 0 0 -1.7694 0.7047 2.2362 O 0 0 1.3509 1.5135 1.9506 O 0 0 2.2500 2.6883 4.1066 O 0 0 2.1237 0.0843 3.8999 O 0 0 1.5893 -1.7946 -3.6439 O 0 0 1.0144 -3.9138 -1.4716 O 0 0 0.1487 4.4866 -0.4950 H 0 0 -0.8268 -0.9729 -3.7590 H 0 0 -3.4290 3.0734 -4.2039 H 0 0 -3.3822 4.6444 -3.4377 H 0 0 -0.8294 -1.8911 -0.0615 H 0 0 -0.4031 -2.6508 -2.1935 H 0 0 1.9898 0.3649 -1.7060 H 0 0 2.5307 -1.9283 -1.8517 H 0 0 2.0574 -2.4316 0.8265 H 0 0 0.7152 -3.5676 1.0965 H 0 0 0.9282 -3.0406 4.5557 H 0 0 -2.1790 0.7632 5.7179 H 0 0 0.8786 0.7725 1.5144 H 0 0 2.4365 -0.0930 4.8124 H 0 0 2.2033 -1.1157 -3.9717 H 0 0 1.2323 -4.2317 -2.3645 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 253 > 10.81264 > -4.55046 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2486 -3.3594 -1.1210 N 0 0 -2.1485 -2.0276 -1.3440 C 0 0 -1.7313 -3.8687 0.0334 C 0 0 -1.5883 -1.0833 -0.5642 N 0 0 -1.1211 -2.9647 0.9158 C 0 0 -1.0847 -1.6246 0.5565 C 0 0 -0.5294 -3.1548 2.1399 N 0 0 -0.1526 -1.9553 2.5255 C 0 0 -0.4407 -0.9933 1.5903 N 0 0 -1.8178 -5.2183 0.3157 N 0 0 -2.1321 5.7940 2.3508 P 0 0 -0.5559 5.9124 2.6556 O 0 0 0.7463 6.2033 1.7527 P 0 0 0.4737 5.4509 0.3517 O 0 0 1.4579 5.1329 -0.8884 P 0 0 0.5558 2.3266 0.6373 C 0 0 3 0 0 0 -0.1640 1.0838 0.4795 O 0 0 1.1509 2.3051 2.0501 C 0 0 3 0 0 0 -0.2132 0.4280 1.7604 C 0 0 3 0 0 0 1.0912 0.8377 2.4323 C 0 0 3 0 0 0 1.5241 2.4893 -0.5268 C 0 0 2.1950 3.7408 -0.5206 O 0 0 0.4422 4.7814 -2.0965 O 0 0 2.4011 6.2596 -1.2031 O 0 0 0.6087 7.7691 1.3710 O 0 0 2.0467 5.8518 2.4147 O 0 0 -2.4311 6.9580 1.2697 O 0 0 -3.0126 5.8487 3.5654 O 0 0 -2.2965 4.4390 1.4864 O 0 0 2.1825 0.1358 1.8422 O 0 0 2.4442 2.8531 2.1753 O 0 0 -2.5789 -1.6760 -2.2753 H 0 0 0.3296 -1.7271 3.4660 H 0 0 -2.2723 -5.8385 -0.3401 H 0 0 -1.4387 -5.5900 1.1758 H 0 0 -0.1942 3.1187 0.5856 H 0 0 0.4869 2.8727 2.7138 H 0 0 -1.0813 0.8219 2.3043 H 0 0 1.1065 0.6645 3.5123 H 0 0 1.0083 2.3499 -1.4828 H 0 0 2.2858 1.7022 -0.4963 H 0 0 -0.2672 4.1199 -1.9544 H 0 0 -0.2115 8.0859 0.9374 H 0 0 -1.9557 6.9407 0.4117 H 0 0 -2.3212 3.5783 1.9562 H 0 0 2.9884 0.4038 2.3158 H 0 0 3.0455 2.3559 1.5962 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 1 > 254 > 13.58183 > -1.78127 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9988 -4.8306 1.0137 N 0 0 0.1114 -4.2515 0.4984 C 0 0 -1.8821 -4.0540 1.7055 C 0 0 0.4975 -2.9630 0.5653 N 0 0 -1.5716 -2.6912 1.8336 C 0 0 -0.3981 -2.2355 1.2506 C 0 0 -2.2342 -1.6598 2.4552 N 0 0 -1.4819 -0.5990 2.2538 C 0 0 -0.3618 -0.8947 1.5233 N 0 0 -3.0295 -4.5990 2.2504 N 0 0 -2.5874 0.8938 -2.2311 P 0 0 -1.4196 0.6444 -3.3148 O 0 0 0.1224 0.1938 -3.1639 P 0 0 0.7348 1.2515 -2.1111 O 0 0 1.1451 2.8045 -2.2651 P 0 0 0.6743 2.3668 1.2473 C 0 0 1 0 0 0 0.0339 1.2377 0.6299 O 0 0 1.9991 1.8508 1.7875 C 0 0 2 0 0 0 0.6670 0.0362 1.1044 C 0 0 1 0 0 0 1.6200 0.4484 2.2178 C 0 0 1 0 0 0 0.7821 3.5132 0.2487 C 0 0 1.6960 3.2089 -0.7993 O 0 0 2.4957 2.7293 -3.1523 O 0 0 0.0757 3.6900 -2.8347 O 0 0 0.0388 -1.1724 -2.3038 O 0 0 0.8835 0.0772 -4.4514 O 0 0 -2.8553 -0.5501 -1.5582 O 0 0 -2.3257 1.9990 -1.2506 O 0 0 -3.9028 1.1240 -3.1433 O 0 0 2.7487 -0.4044 2.2908 O 0 0 2.4441 2.6366 2.8766 O 0 0 0.7780 -4.9162 -0.0405 H 0 0 -1.6987 0.3992 2.6093 H 0 0 -3.2184 -5.5852 2.1344 H 0 0 -3.6828 -4.0202 2.7606 H 0 0 0.0258 2.6938 2.0705 H 0 0 2.7882 1.8299 1.0274 H 0 0 1.1990 -0.4113 0.2572 H 0 0 1.1432 0.4565 3.2050 H 0 0 1.1524 4.4128 0.7501 H 0 0 -0.2006 3.7425 -0.1759 H 0 0 2.8985 3.5644 -3.4718 H 0 0 -0.2108 -2.0047 -2.7586 H 0 0 -2.2373 -0.8731 -0.8687 H 0 0 -4.1499 0.4379 -3.7993 H 0 0 3.1834 -0.4108 1.4211 H 0 0 3.2210 2.1927 3.2574 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 1 > 0 > -15.33343 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2276 -5.1500 3.9222 N 0 0 1.2358 -4.2624 4.0934 C 0 0 -0.8737 -4.7634 3.2156 C 0 0 1.3253 -2.9938 3.6496 N 0 0 -0.8811 -3.4548 2.7090 C 0 0 0.2253 -2.6559 2.9587 C 0 0 -1.8186 -2.7669 1.9767 N 0 0 -1.2958 -1.5745 1.7858 C 0 0 -0.0535 -1.4610 2.3514 N 0 0 -1.9294 -5.6331 3.0164 N 0 0 -1.0852 0.0092 -5.6538 P 0 0 -1.6249 1.4676 -5.2209 O 0 0 -1.5879 2.2221 -3.7931 P 0 0 -0.0111 2.4563 -3.5360 O 0 0 0.7597 3.2018 -2.3274 P 0 0 0.3121 1.7264 1.2673 C 0 0 1 0 0 0 0.6865 0.3534 1.0516 O 0 0 0.7464 2.0435 2.6869 C 0 0 2 0 0 0 0.8056 -0.2907 2.3336 C 0 0 1 0 0 0 0.4387 0.7408 3.3931 C 0 0 1 0 0 0 0.9741 2.6012 0.2148 C 0 0 0.4032 2.2798 -1.0490 O 0 0 2.3125 2.8680 -2.6305 O 0 0 0.4388 4.6610 -2.1889 O 0 0 -2.1378 3.7008 -4.1447 O 0 0 -2.3220 1.5180 -2.6904 O 0 0 -1.6086 -0.1499 -7.1752 O 0 0 0.3858 -0.2201 -5.4700 O 0 0 -2.0360 -1.0097 -4.8341 O 0 0 1.2376 0.5987 4.5547 O 0 0 0.0024 3.1103 3.2438 O 0 0 2.0846 -4.6234 4.6641 H 0 0 -1.7699 -0.7633 1.2500 H 0 0 -1.8878 -6.5672 3.4011 H 0 0 -2.7422 -5.3444 2.4889 H 0 0 -0.7787 1.7896 1.1610 H 0 0 1.8144 2.2828 2.7572 H 0 0 1.8412 -0.6363 2.4321 H 0 0 -0.6144 0.6940 3.6961 H 0 0 2.0503 2.4076 0.1617 H 0 0 0.8040 3.6617 0.4236 H 0 0 3.0044 3.2834 -2.0731 H 0 0 -2.2866 4.3369 -3.4130 H 0 0 -1.1184 0.3016 -7.8949 H 0 0 -1.8547 -1.1643 -3.8826 H 0 0 1.0681 -0.2871 4.9183 H 0 0 0.1818 3.9035 2.7111 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 2 > 0.0900099999999995 > -15.24342 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0643 -3.8769 2.5755 N 0 0 -0.9951 -3.9982 1.7537 C 0 0 -2.3707 -2.6444 3.0747 C 0 0 -0.1461 -3.0425 1.3300 N 0 0 -1.5434 -1.5764 2.6944 C 0 0 -0.4831 -1.8487 1.8421 C 0 0 -1.5754 -0.2400 3.0138 N 0 0 -0.5587 0.2902 2.3683 C 0 0 0.1282 -0.6418 1.6367 N 0 0 -3.4529 -2.4704 3.9167 N 0 0 -2.0981 -1.1343 -1.7394 P 0 0 -2.1259 0.2257 -0.8761 O 0 0 -1.8169 1.7620 -1.2549 P 0 0 -0.5772 1.7004 -2.2894 O 0 0 0.3324 2.8903 -2.8947 P 0 0 2.1265 1.6343 -0.0047 C 0 0 1 0 0 0 0.9978 0.7428 -0.0418 O 0 0 3.2749 0.8209 0.5722 C 0 0 2 0 0 0 1.2774 -0.3965 0.7887 C 0 0 1 0 0 0 2.5550 -0.0812 1.5518 C 0 0 1 0 0 0 2.4087 2.1417 -1.4125 C 0 0 1.4619 3.1473 -1.7646 O 0 0 1.1299 2.1863 -4.1132 O 0 0 -0.4319 4.1205 -3.2900 O 0 0 -3.0648 2.1868 -2.1908 O 0 0 -1.6022 2.6611 -0.0721 O 0 0 -3.1809 -0.9145 -2.9174 O 0 0 -0.7372 -1.5507 -2.2167 O 0 0 -2.8154 -2.2151 -0.7748 O 0 0 3.3015 -1.2502 1.8396 O 0 0 4.2153 1.6579 1.2183 O 0 0 -0.7983 -5.0000 1.3874 H 0 0 -0.2778 1.3344 2.3907 H 0 0 -4.0255 -3.2653 4.1654 H 0 0 -3.6782 -1.5563 4.2851 H 0 0 1.8609 2.4741 0.6496 H 0 0 3.7960 0.2393 -0.1979 H 0 0 1.3992 -1.2619 0.1270 H 0 0 2.3699 0.4385 2.4991 H 0 0 2.3759 1.3201 -2.1351 H 0 0 3.3974 2.6083 -1.4626 H 0 0 0.6689 2.0603 -4.9697 H 0 0 -3.2672 1.6510 -2.9866 H 0 0 -2.9120 -0.4247 -3.7234 H 0 0 -3.7096 -2.0174 -0.4236 H 0 0 3.4797 -1.7124 1.0030 H 0 0 4.8593 1.0817 1.6643 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 3 > 0.280580000000001 > -15.05285 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1589 -4.4528 -0.8141 N 0 0 0.7689 -3.3961 -1.4008 C 0 0 -0.3081 -4.3152 0.4605 C 0 0 0.9990 -2.1696 -0.8949 N 0 0 -0.1202 -3.0698 1.0798 C 0 0 0.5248 -2.0768 0.3573 C 0 0 -0.4744 -2.6083 2.3250 N 0 0 -0.0604 -1.3596 2.3576 C 0 0 0.5600 -0.9933 1.1929 N 0 0 -0.9410 -5.3643 1.1001 N 0 0 -3.2672 -0.4679 -0.6387 P 0 0 -2.0222 -0.4620 -1.6667 O 0 0 -1.4569 0.6987 -2.6354 P 0 0 -0.7619 1.7641 -1.6455 O 0 0 -0.1150 3.2175 -1.9131 P 0 0 0.6441 2.4941 1.5593 C 0 0 1 0 0 0 0.0703 1.2834 1.0337 O 0 0 2.1506 2.2663 1.6444 C 0 0 2 0 0 0 1.1110 0.3081 0.8833 C 0 0 1 0 0 0 2.2439 0.7605 1.7895 C 0 0 1 0 0 0 0.2307 3.6586 0.6631 C 0 0 0.8161 3.5180 -0.6273 O 0 0 0.9665 2.9373 -3.0829 O 0 0 -1.1094 4.2933 -2.2410 O 0 0 -0.2018 -0.0099 -3.3681 O 0 0 -2.4760 1.2810 -3.5707 O 0 0 -2.7970 0.5254 0.5449 O 0 0 -4.5987 -0.1483 -1.2512 O 0 0 -3.1744 -1.9297 0.0446 O 0 0 3.4986 0.2654 1.3577 O 0 0 2.6954 2.9348 2.7685 O 0 0 1.1186 -3.5615 -2.4141 H 0 0 -0.1829 -0.6802 3.1902 H 0 0 -1.0584 -6.2452 0.6186 H 0 0 -1.2883 -5.2590 2.0437 H 0 0 0.2136 2.6497 2.5558 H 0 0 2.6858 2.6132 0.7537 H 0 0 1.4182 0.3058 -0.1695 H 0 0 2.1045 0.4612 2.8344 H 0 0 0.5772 4.6071 1.0845 H 0 0 -0.8600 3.6995 0.5679 H 0 0 1.6460 2.2441 -2.9416 H 0 0 0.4948 -0.4244 -2.8157 H 0 0 -2.8365 1.4940 0.3952 H 0 0 -3.8912 -2.2163 0.6494 H 0 0 3.6331 0.5365 0.4338 H 0 0 3.6283 2.6698 2.8408 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 4 > 0.6593 > -14.67413 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7771 -3.0095 4.9637 N 0 0 -1.4798 -1.7219 4.6687 C 0 0 -1.6872 -3.9453 3.9748 C 0 0 -1.0904 -1.1959 3.4918 N 0 0 -1.2878 -3.4988 2.7055 C 0 0 -1.0168 -2.1471 2.5480 C 0 0 -1.0998 -4.1708 1.5214 N 0 0 -0.7223 -3.2492 0.6616 C 0 0 -0.6611 -2.0059 1.2338 N 0 0 -1.9795 -5.2725 4.2271 N 0 0 2.1406 0.3789 -3.6307 P 0 0 1.0663 1.5450 -3.3343 O 0 0 -0.4717 1.7136 -3.7904 P 0 0 -0.9090 3.1691 -3.2431 O 0 0 -0.8695 3.7935 -1.7528 P 0 0 -0.5059 1.4385 1.1932 C 0 0 1 0 0 0 -1.2295 0.2430 0.8445 O 0 0 0.9188 1.2206 0.7040 C 0 0 2 0 0 0 -0.2749 -0.7914 0.5427 C 0 0 1 0 0 0 1.0962 -0.2627 0.9401 C 0 0 1 0 0 0 -1.2017 2.6543 0.5950 C 0 0 -1.2448 2.5286 -0.8203 O 0 0 0.7107 4.0133 -1.4850 O 0 0 -1.7193 5.0133 -1.5509 O 0 0 -0.3764 1.9270 -5.3897 O 0 0 -1.3741 0.5916 -3.3655 O 0 0 1.5070 -0.9444 -2.9550 O 0 0 2.5046 0.2251 -5.0785 O 0 0 3.3766 0.7483 -2.6576 O 0 0 2.1216 -0.7846 0.1150 O 0 0 1.8377 1.9918 1.4537 O 0 0 -1.5676 -1.0213 5.4920 H 0 0 -0.4823 -3.4224 -0.3788 H 0 0 -2.2640 -5.5542 5.1554 H 0 0 -1.9095 -5.9653 3.4940 H 0 0 -0.5272 1.5316 2.2865 H 0 0 1.0458 1.4624 -0.3569 H 0 0 -0.3340 -0.9906 -0.5345 H 0 0 1.3586 -0.4665 1.9849 H 0 0 -0.6842 3.5753 0.8830 H 0 0 -2.2372 2.7099 0.9450 H 0 0 1.1570 4.7841 -1.8954 H 0 0 0.1951 2.6434 -5.7392 H 0 0 1.9463 -1.8089 -3.1021 H 0 0 3.2063 0.8636 -1.6986 H 0 0 2.1282 -1.7497 0.2334 H 0 0 2.7321 1.7222 1.1835 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 5 > 0.909839999999999 > -14.42359 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7431 -5.3541 2.8013 N 0 0 -1.9015 -4.7098 1.6210 C 0 0 -1.1136 -4.7049 3.8233 C 0 0 -1.5153 -3.4648 1.2835 N 0 0 -0.6704 -3.3969 3.5739 C 0 0 -0.9041 -2.8626 2.3155 C 0 0 -0.0112 -2.4893 4.3685 N 0 0 0.1563 -1.4271 3.6094 C 0 0 -0.3751 -1.6007 2.3597 N 0 0 -0.9257 -5.3226 5.0450 N 0 0 0.0581 0.6632 -4.1710 P 0 0 0.1588 2.2537 -4.4231 O 0 0 0.8046 3.4449 -3.5462 P 0 0 0.2073 3.2435 -2.0646 O 0 0 -1.2382 3.5741 -1.4308 P 0 0 0.4146 1.5555 1.2409 C 0 0 1 0 0 0 -0.5838 0.6750 1.7889 O 0 0 1.0047 0.8228 0.0458 C 0 0 2 0 0 0 -0.3569 -0.6478 1.2666 C 0 0 1 0 0 0 0.9683 -0.6128 0.5191 C 0 0 1 0 0 0 -0.2096 2.9078 0.9161 C 0 0 -1.2543 2.7512 -0.0382 O 0 0 -1.1132 5.1202 -0.9736 O 0 0 -2.4062 3.2833 -2.3274 O 0 0 2.3515 3.0017 -3.3861 O 0 0 0.6120 4.8191 -4.1180 O 0 0 -0.6256 0.0778 -5.5125 O 0 0 1.3484 -0.0039 -3.7926 O 0 0 -1.1128 0.5112 -3.0672 O 0 0 0.9558 -1.5209 -0.5682 O 0 0 2.3207 1.2650 -0.2231 O 0 0 -2.4074 -5.2736 0.8448 H 0 0 0.6528 -0.5147 3.9107 H 0 0 -1.2580 -6.2672 5.1832 H 0 0 -0.4572 -4.8420 5.8011 H 0 0 1.1794 1.7057 2.0136 H 0 0 0.4051 0.9395 -0.8611 H 0 0 -1.1965 -0.8855 0.6024 H 0 0 1.8278 -0.8489 1.1581 H 0 0 0.5512 3.6038 0.5487 H 0 0 -0.6635 3.3368 1.8150 H 0 0 -1.2047 5.8231 -1.6516 H 0 0 2.5539 2.1171 -3.0134 H 0 0 -0.0667 -0.0657 -6.3055 H 0 0 -1.9907 0.9088 -3.2498 H 0 0 1.7730 -1.3810 -1.0760 H 0 0 2.6807 0.7013 -0.9287 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 6 > 0.966519999999999 > -14.36691 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4930 -5.0832 1.8112 N 0 0 -0.8527 -4.4695 0.7879 C 0 0 -1.7949 -4.3560 2.9257 C 0 0 -0.4490 -3.1882 0.6947 N 0 0 -1.4147 -3.0047 2.9303 C 0 0 -0.7656 -2.5099 1.8087 C 0 0 -1.5629 -2.0181 3.8763 N 0 0 -1.0155 -0.9466 3.3429 C 0 0 -0.5233 -1.1919 2.0891 N 0 0 -2.4474 -4.9388 3.9958 N 0 0 -1.9800 0.3140 -2.6022 P 0 0 -0.3701 0.3894 -2.6810 O 0 0 0.6011 1.1572 -3.7203 P 0 0 0.3163 2.7207 -3.4362 O 0 0 0.4816 3.6438 -2.1223 P 0 0 0.3838 2.0747 1.3694 C 0 0 1 0 0 0 -0.5721 1.0033 1.2495 O 0 0 1.7482 1.4616 1.0816 C 0 0 2 0 0 0 0.1449 -0.2441 1.2202 C 0 0 1 0 0 0 1.5773 0.0620 1.6305 C 0 0 1 0 0 0 -0.0018 3.2067 0.4256 C 0 0 -0.0309 2.7145 -0.9075 O 0 0 2.0837 3.7156 -1.9101 O 0 0 -0.1883 4.9837 -2.2233 O 0 0 2.0725 0.9071 -3.0995 O 0 0 0.4434 0.7319 -5.1506 O 0 0 -2.2929 -0.7126 -1.3950 O 0 0 -2.6715 1.6408 -2.4807 O 0 0 -2.3933 -0.5270 -3.9198 O 0 0 2.4994 -0.8463 1.0554 O 0 0 2.7742 2.1713 1.7496 O 0 0 -0.6367 -5.0953 -0.0713 H 0 0 -0.9471 0.0235 3.8159 H 0 0 -2.7082 -5.9145 3.9506 H 0 0 -2.6685 -4.4000 4.8222 H 0 0 0.3362 2.4467 2.4005 H 0 0 1.9850 1.4376 0.0120 H 0 0 0.0906 -0.6307 0.1959 H 0 0 1.7229 0.0461 2.7168 H 0 0 0.7048 4.0389 0.5110 H 0 0 -1.0072 3.5710 0.6577 H 0 0 2.5920 2.8786 -1.8550 H 0 0 2.8578 1.1738 -3.6232 H 0 0 -2.2765 -0.3796 -0.4726 H 0 0 -1.9919 -1.4105 -4.0622 H 0 0 2.3750 -0.8388 0.0912 H 0 0 3.5992 1.6707 1.6292 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 7 > 1.00756 > -14.32587 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1969 -4.8633 4.5490 N 0 0 -2.1215 -4.8884 3.1972 C 0 0 -1.8338 -3.7229 5.2045 C 0 0 -1.7253 -3.9126 2.3574 N 0 0 -1.4027 -2.6431 4.4185 C 0 0 -1.3799 -2.8110 3.0416 C 0 0 -0.9723 -1.3828 4.7585 N 0 0 -0.6918 -0.7966 3.6140 C 0 0 -0.9308 -1.6174 2.5439 N 0 0 -1.8925 -3.6494 6.5835 N 0 0 2.8087 3.7314 -3.3781 P 0 0 2.0043 2.9479 -4.5397 O 0 0 0.8857 1.7888 -4.4353 P 0 0 -0.3621 2.4970 -3.6981 O 0 0 -1.7391 1.8862 -3.1189 P 0 0 -0.0592 0.7543 0.2576 C 0 0 1 0 0 0 -1.1399 0.0595 0.9051 O 0 0 0.8193 -0.3274 -0.3499 C 0 0 2 0 0 0 -0.7257 -1.2998 1.1427 C 0 0 1 0 0 0 0.7310 -1.4079 0.7071 C 0 0 1 0 0 0 -0.6138 1.7631 -0.7386 C 0 0 -1.3247 1.0913 -1.7728 O 0 0 -2.5391 3.1905 -2.5942 O 0 0 -2.5067 1.0605 -4.1111 O 0 0 0.3766 1.6148 -5.9593 O 0 0 1.3620 0.5203 -3.7903 O 0 0 3.8943 4.6048 -4.1965 O 0 0 1.9519 4.5076 -2.4223 O 0 0 3.7042 2.5717 -2.6946 O 0 0 1.0307 -2.6881 0.1788 O 0 0 2.1444 0.1346 -0.5280 O 0 0 -2.4210 -5.8202 2.7298 H 0 0 -0.3149 0.2111 3.5035 H 0 0 -2.2092 -4.4499 7.1132 H 0 0 -1.6215 -2.8044 7.0679 H 0 0 0.4891 1.3046 1.0333 H 0 0 0.4418 -0.6887 -1.3129 H 0 0 -1.3845 -1.9490 0.5543 H 0 0 1.4346 -1.2141 1.5253 H 0 0 0.2010 2.3498 -1.1731 H 0 0 -1.3130 2.4380 -0.2350 H 0 0 -2.0943 3.8096 -1.9773 H 0 0 0.0519 2.4038 -6.4429 H 0 0 3.6034 5.4327 -4.6349 H 0 0 4.2291 2.7886 -1.8949 H 0 0 0.4171 -2.8670 -0.5539 H 0 0 2.6821 -0.6257 -0.8081 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 8 > 1.10085 > -14.23258 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5066 -5.4259 2.1235 N 0 0 -0.9746 -4.8756 1.0063 C 0 0 -1.7032 -4.6314 3.2154 C 0 0 -0.5912 -3.6016 0.7948 N 0 0 -1.3344 -3.2820 3.0991 C 0 0 -0.8029 -2.8560 1.8904 C 0 0 -1.3947 -2.2404 3.9938 N 0 0 -0.9072 -1.2038 3.3459 C 0 0 -0.5430 -1.5230 2.0648 N 0 0 -2.2414 -5.1475 4.3794 N 0 0 0.8965 0.2937 -3.6501 P 0 0 -0.6102 0.6606 -3.2054 O 0 0 -1.5982 1.8586 -3.6447 P 0 0 -0.8551 3.2055 -3.1545 O 0 0 -0.7577 3.8741 -1.6871 P 0 0 0.4578 1.6533 1.3274 C 0 0 1 0 0 0 -0.5800 0.6648 1.1946 O 0 0 1.7198 0.9986 0.7907 C 0 0 2 0 0 0 0.0403 -0.6306 1.0797 C 0 0 1 0 0 0 1.5388 -0.4269 1.2674 C 0 0 1 0 0 0 0.0442 2.9344 0.6169 C 0 0 -0.1395 2.6897 -0.7729 O 0 0 0.4693 4.9166 -1.8371 O 0 0 -2.0377 4.4722 -1.1807 O 0 0 -1.4514 1.9099 -5.2539 O 0 0 -3.0100 1.7138 -3.1561 O 0 0 1.3869 -0.8039 -2.5717 O 0 0 1.0454 -0.1333 -5.0815 O 0 0 1.7528 1.6095 -3.2646 O 0 0 2.2984 -1.3419 0.4977 O 0 0 2.8776 1.5982 1.3393 O 0 0 -0.8399 -5.5533 0.1702 H 0 0 -0.7945 -0.2085 3.7538 H 0 0 -2.4922 -6.1259 4.4236 H 0 0 -2.3841 -4.5585 5.1887 H 0 0 0.5670 1.8750 2.3970 H 0 0 1.7883 1.0433 -0.3006 H 0 0 -0.2062 -1.0243 0.0868 H 0 0 1.8532 -0.5326 2.3125 H 0 0 0.8063 3.7099 0.7420 H 0 0 -0.9039 3.2949 1.0297 H 0 0 0.3092 5.7749 -2.2841 H 0 0 -0.5577 2.0082 -5.6459 H 0 0 1.1014 -1.7359 -2.6809 H 0 0 1.6981 1.9638 -2.3522 H 0 0 2.0362 -1.2479 -0.4337 H 0 0 3.6412 1.0640 1.0614 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 9 > 1.10654 > -14.22689 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8529 -4.2672 1.1569 N 0 0 -1.7741 -3.0199 0.6365 C 0 0 -0.9163 -4.6566 2.0693 C 0 0 -0.8680 -2.0569 0.8916 N 0 0 0.0753 -3.7224 2.4070 C 0 0 0.0337 -2.4793 1.7914 C 0 0 1.1374 -3.7967 3.2763 N 0 0 1.7284 -2.6240 3.1942 C 0 0 1.1004 -1.7916 2.3053 N 0 0 -0.9559 -5.9192 2.6304 N 0 0 -2.9661 0.5170 -2.0729 P 0 0 -1.6228 1.2972 -2.5057 O 0 0 -1.0852 1.7705 -3.9516 P 0 0 0.4065 2.3226 -3.6773 O 0 0 0.9346 3.4861 -2.6896 P 0 0 0.8244 0.9394 0.2499 C 0 0 1 0 0 0 1.5457 -0.2595 0.5770 O 0 0 0.7165 1.7369 1.5410 C 0 0 2 0 0 0 1.5130 -0.4334 2.0053 C 0 0 1 0 0 0 0.5803 0.6322 2.5674 C 0 0 1 0 0 0 1.5366 1.6718 -0.8770 C 0 0 0.8348 2.8620 -1.2015 O 0 0 2.5211 3.5574 -2.9971 O 0 0 0.2222 4.7977 -2.8555 O 0 0 -0.8292 0.3822 -4.7391 O 0 0 -1.9850 2.7354 -4.6674 O 0 0 -2.8727 0.3905 -0.4653 O 0 0 -4.2426 1.1277 -2.5729 O 0 0 -2.7118 -0.9971 -2.5798 O 0 0 0.9832 1.0592 3.8571 O 0 0 -0.4173 2.5839 1.5305 O 0 0 -2.5457 -2.7639 -0.0813 H 0 0 2.6063 -2.3242 3.7503 H 0 0 -1.6878 -6.5630 2.3624 H 0 0 -0.2627 -6.2053 3.3086 H 0 0 -0.1758 0.6523 -0.0951 H 0 0 1.6091 2.3469 1.7239 H 0 0 2.5389 -0.3125 2.3738 H 0 0 -0.4596 0.2938 2.6414 H 0 0 1.6102 1.0173 -1.7527 H 0 0 2.5605 1.9315 -0.5860 H 0 0 3.0562 2.7370 -2.9483 H 0 0 -0.2493 -0.2944 -4.3294 H 0 0 -3.1051 1.1677 0.0860 H 0 0 -1.9016 -1.4646 -2.2849 H 0 0 1.9001 1.3776 3.8006 H 0 0 -0.4962 2.9750 2.4174 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 10 > 1.11308 > -14.22035 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7109 -2.8519 2.7233 N 0 0 -2.5055 -1.5141 2.6963 C 0 0 -1.7302 -3.6749 2.2519 C 0 0 -1.4300 -0.8365 2.2526 N 0 0 -0.5628 -3.0660 1.7659 C 0 0 -0.4915 -1.6804 1.7965 C 0 0 0.5888 -3.5981 1.2374 N 0 0 1.3454 -2.5601 0.9529 C 0 0 0.7316 -1.3748 1.2629 N 0 0 -1.8932 -5.0475 2.2588 N 0 0 -0.0822 -1.5394 -3.1004 P 0 0 0.4977 -0.0917 -3.5139 O 0 0 -0.2585 1.3114 -3.7672 P 0 0 -0.6507 1.8294 -2.2921 O 0 0 -1.4831 3.1164 -1.7897 P 0 0 0.2894 2.0311 1.2552 C 0 0 1 0 0 0 0.3144 0.8105 0.4900 O 0 0 1.6007 2.0642 2.0223 C 0 0 2 0 0 0 1.3113 -0.0612 1.0539 C 0 0 1 0 0 0 1.8098 0.5979 2.3325 C 0 0 1 0 0 0 0.1178 3.2150 0.3148 C 0 0 -1.2111 3.2050 -0.1989 O 0 0 -0.6789 4.3747 -2.4112 O 0 0 -2.9380 3.0835 -2.1606 O 0 0 0.9364 2.3056 -4.2112 O 0 0 -1.4027 1.2396 -4.7356 O 0 0 -0.8298 -1.3051 -1.6887 O 0 0 -0.9270 -2.2037 -4.1480 O 0 0 1.2407 -2.3728 -2.6896 O 0 0 3.1722 0.3013 2.5831 O 0 0 1.4828 2.8416 3.1985 O 0 0 -3.3173 -0.9087 3.0846 H 0 0 2.3362 -2.6055 0.5216 H 0 0 -2.7502 -5.4471 2.6158 H 0 0 -1.1660 -5.6550 1.9065 H 0 0 -0.5700 1.9744 1.9355 H 0 0 2.4221 2.4665 1.4173 H 0 0 2.1094 -0.1702 0.3093 H 0 0 1.2365 0.2988 3.2177 H 0 0 0.8416 3.1652 -0.5052 H 0 0 0.2557 4.1605 0.8476 H 0 0 0.2845 4.4604 -2.2512 H 0 0 1.7173 2.3990 -3.6252 H 0 0 -1.7270 -0.9090 -1.6859 H 0 0 1.8416 -2.0008 -2.0097 H 0 0 3.6920 0.5751 1.8085 H 0 0 2.3054 2.7293 3.7049 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 11 > 1.1267 > -14.20673 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8566 -4.6829 3.1893 N 0 0 -0.7462 -4.8478 2.4324 C 0 0 -2.3133 -3.4169 3.4155 C 0 0 0.0155 -3.9091 1.8383 N 0 0 -1.5878 -2.3626 2.8391 C 0 0 -0.4680 -2.6816 2.0848 C 0 0 -1.7720 -1.0007 2.8771 N 0 0 -0.7833 -0.5019 2.1662 C 0 0 0.0283 -1.4799 1.6563 N 0 0 -3.4418 -3.1988 4.1832 N 0 0 -2.3565 2.7157 -0.3748 P 0 0 -1.4035 2.9170 -1.6582 O 0 0 -1.6747 2.8281 -3.2456 P 0 0 -0.1940 2.9101 -3.8862 O 0 0 1.1365 2.0147 -3.6962 P 0 0 1.9896 0.6953 -0.1312 C 0 0 1 0 0 0 0.9290 -0.2797 -0.1544 O 0 0 3.1472 0.0340 0.5972 C 0 0 2 0 0 0 1.2103 -1.2840 0.8383 C 0 0 1 0 0 0 2.4211 -0.8039 1.6272 C 0 0 1 0 0 0 2.3372 1.0948 -1.5574 C 0 0 1.2505 1.8415 -2.0922 O 0 0 0.6830 0.5474 -4.2042 O 0 0 2.3649 2.5583 -4.3654 O 0 0 -2.1048 1.2875 -3.4787 O 0 0 -2.6422 3.8395 -3.7859 O 0 0 -2.9521 1.2210 -0.5198 O 0 0 -1.6966 2.9940 0.9445 O 0 0 -3.6327 3.6591 -0.6829 O 0 0 3.2167 -1.8837 2.0840 O 0 0 3.9878 0.9999 1.1986 O 0 0 -0.4286 -5.8744 2.2861 H 0 0 -0.6065 0.5501 1.9909 H 0 0 -3.9342 -3.9862 4.5829 H 0 0 -3.7790 -2.2606 4.3507 H 0 0 1.6162 1.5692 0.4173 H 0 0 3.7530 -0.5900 -0.0707 H 0 0 1.4089 -2.2220 0.3068 H 0 0 2.1478 -0.2001 2.5005 H 0 0 2.5012 0.2085 -2.1797 H 0 0 3.2308 1.7260 -1.5837 H 0 0 0.6320 0.3753 -5.1684 H 0 0 -3.0177 1.0110 -3.2502 H 0 0 -2.3941 0.4599 -0.2527 H 0 0 -4.1240 3.5331 -1.5225 H 0 0 3.4724 -2.4211 1.3151 H 0 0 4.6423 0.5219 1.7360 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 12 > 1.16216 > -14.17127 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3832 -5.4503 3.3202 N 0 0 0.5994 -4.7972 2.6559 C 0 0 -1.5087 -4.7614 3.6687 C 0 0 0.6386 -3.5092 2.2644 N 0 0 -1.5672 -3.4067 3.3073 C 0 0 -0.4858 -2.8707 2.6239 C 0 0 -2.5327 -2.4497 3.5095 N 0 0 -2.0483 -1.3536 2.9647 C 0 0 -0.8158 -1.5599 2.4050 N 0 0 -2.5369 -5.3840 4.3503 N 0 0 -1.1652 1.4064 -6.0819 P 0 0 -0.1657 1.9660 -4.9451 O 0 0 0.9757 1.2341 -4.0691 P 0 0 1.4537 2.3870 -3.0425 O 0 0 0.6266 3.2782 -1.9795 P 0 0 -0.4241 1.6979 1.4466 C 0 0 1 0 0 0 -0.8275 0.3736 1.0533 O 0 0 0.9873 1.5540 1.9935 C 0 0 2 0 0 0 0.0153 -0.5770 1.7332 C 0 0 1 0 0 0 0.8973 0.2139 2.6912 C 0 0 1 0 0 0 -0.5545 2.6520 0.2681 C 0 0 0.2858 2.2272 -0.7982 O 0 0 1.7658 4.2199 -1.3224 O 0 0 -0.5526 4.0150 -2.5444 O 0 0 0.1454 0.2128 -3.1306 O 0 0 2.0842 0.6053 -4.8605 O 0 0 -2.0651 2.6951 -6.4580 O 0 0 -0.4964 0.7340 -7.2440 O 0 0 -2.1900 0.4686 -5.2550 O 0 0 2.1722 -0.3819 2.8552 O 0 0 1.2921 2.6007 2.8953 O 0 0 1.4711 -5.3925 2.4060 H 0 0 -2.5444 -0.3927 2.9492 H 0 0 -2.4533 -6.3612 4.5951 H 0 0 -3.3691 -4.8730 4.6123 H 0 0 -1.1095 2.0311 2.2367 H 0 0 1.7486 1.5393 1.2052 H 0 0 0.5972 -1.1051 0.9685 H 0 0 0.4499 0.3196 3.6869 H 0 0 -0.2822 3.6694 0.5674 H 0 0 -1.5839 2.6537 -0.1046 H 0 0 2.0824 5.0009 -1.8243 H 0 0 -0.1799 -0.6270 -3.5191 H 0 0 -1.6860 3.3810 -7.0476 H 0 0 -2.8522 -0.0603 -5.7487 H 0 0 2.5737 -0.4899 1.9764 H 0 0 2.1450 2.3868 3.3110 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 13 > 1.27471 > -14.05872 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4475 -3.8146 0.5044 N 0 0 -1.4969 -2.4634 0.4423 C 0 0 -0.3036 -4.4068 0.9526 C 0 0 -0.5426 -1.5690 0.7631 N 0 0 0.7509 -3.5604 1.3285 C 0 0 0.5608 -2.1913 1.2067 C 0 0 2.0037 -3.8328 1.8231 N 0 0 2.5627 -2.6558 2.0049 C 0 0 1.7302 -1.6289 1.6448 N 0 0 -0.2027 -5.7828 1.0314 N 0 0 -3.5203 1.5231 -1.1004 P 0 0 -2.9748 1.3151 -2.6035 O 0 0 -1.7628 0.4426 -3.2132 P 0 0 -0.4539 1.0139 -2.4563 O 0 0 0.3030 2.4347 -2.6060 P 0 0 1.1396 1.5442 0.5064 C 0 0 1 0 0 0 1.9406 0.3532 0.4109 O 0 0 1.1483 1.9379 1.9748 C 0 0 2 0 0 0 2.0644 -0.2199 1.7245 C 0 0 1 0 0 0 1.1724 0.5887 2.6596 C 0 0 1 0 0 0 1.7209 2.6277 -0.3901 C 0 0 1.6653 2.2421 -1.7581 O 0 0 0.8264 2.3965 -4.1368 O 0 0 -0.5319 3.6342 -2.2664 O 0 0 -1.9637 -1.0174 -2.5520 O 0 0 -1.6692 0.4430 -4.7108 O 0 0 -4.1868 0.1064 -0.7032 O 0 0 -2.4967 2.0255 -0.1251 O 0 0 -4.7962 2.4959 -1.2958 O 0 0 1.7175 0.6714 3.9657 O 0 0 -0.0091 2.6805 2.3082 O 0 0 -2.4326 -2.0473 0.0862 H 0 0 3.5592 -2.4887 2.3904 H 0 0 -0.9839 -6.3589 0.7491 H 0 0 0.6470 -6.2187 1.3635 H 0 0 0.1302 1.2841 0.1710 H 0 0 2.0317 2.5330 2.2360 H 0 0 3.1197 -0.1477 2.0148 H 0 0 0.1602 0.1818 2.7542 H 0 0 2.7787 2.7883 -0.1561 H 0 0 1.1973 3.5798 -0.2567 H 0 0 1.2373 3.2024 -4.5155 H 0 0 -2.6477 -1.6156 -2.9208 H 0 0 -4.4908 -0.0327 0.2188 H 0 0 -5.5030 2.2293 -1.9215 H 0 0 2.6101 1.0517 3.9008 H 0 0 -0.0059 2.8067 3.2725 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 14 > 1.33782 > -13.99561 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9295 -5.1418 1.8308 N 0 0 -1.2354 -4.7314 0.7429 C 0 0 -2.0642 -4.2842 2.8836 C 0 0 -0.6268 -3.5489 0.5282 N 0 0 -1.4657 -3.0206 2.7600 C 0 0 -0.7851 -2.7368 1.5849 C 0 0 -1.4124 -1.9494 3.6192 N 0 0 -0.7117 -1.0347 2.9834 C 0 0 -0.3126 -1.4614 1.7449 N 0 0 -2.7601 -4.6586 4.0178 N 0 0 -2.4627 0.8718 -1.7659 P 0 0 -1.1337 0.7038 -2.6645 O 0 0 -0.5828 1.5145 -3.9467 P 0 0 0.5788 2.4682 -3.3608 O 0 0 0.5610 3.6866 -2.3047 P 0 0 1.2559 1.4921 0.8865 C 0 0 1 0 0 0 0.0873 0.6564 0.8262 O 0 0 2.3658 0.6198 1.4573 C 0 0 2 0 0 0 0.4872 -0.7220 0.7826 C 0 0 1 0 0 0 1.9857 -0.7947 1.0673 C 0 0 1 0 0 0 1.5433 2.0128 -0.5190 C 0 0 0.5405 2.9711 -0.8531 O 0 0 2.0536 4.3015 -2.4144 O 0 0 -0.5339 4.6914 -2.5163 O 0 0 0.2584 0.3931 -4.7536 O 0 0 -1.6233 2.2204 -4.7654 O 0 0 -3.6870 0.8264 -2.8199 O 0 0 -2.5934 -0.1118 -0.6397 O 0 0 -2.4398 2.4165 -1.2930 O 0 0 2.6883 -1.2015 -0.1022 O 0 0 2.3193 0.7338 2.8795 O 0 0 -1.1600 -5.4533 -0.0631 H 0 0 -0.4655 -0.0558 3.3715 H 0 0 -3.1736 -5.5796 4.0696 H 0 0 -2.8566 -4.0227 4.7978 H 0 0 1.0126 2.3313 1.5484 H 0 0 3.3614 0.9294 1.1251 H 0 0 0.2360 -1.1034 -0.2138 H 0 0 2.2289 -1.5265 1.8451 H 0 0 1.5071 1.2136 -1.2631 H 0 0 2.5201 2.5041 -0.5544 H 0 0 2.2611 4.9101 -3.1551 H 0 0 -0.2261 -0.2481 -5.3159 H 0 0 -4.0032 -0.0447 -3.1411 H 0 0 -2.3929 3.1210 -1.9738 H 0 0 2.4731 -0.5903 -0.8248 H 0 0 3.0135 0.1561 3.2403 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 15 > 1.37409 > -13.95934 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6590 -3.0444 3.8162 N 0 0 -2.3911 -1.7172 3.8227 C 0 0 -2.0519 -3.8307 2.8809 C 0 0 -1.5777 -1.0184 3.0082 N 0 0 -1.1816 -3.1970 1.9798 C 0 0 -1.0030 -1.8265 2.1039 C 0 0 -0.4271 -3.6907 0.9423 N 0 0 0.1990 -2.6448 0.4469 C 0 0 -0.1196 -1.4911 1.1135 N 0 0 -2.2922 -5.1913 2.8350 N 0 0 -0.1117 -0.5089 -3.9888 P 0 0 0.8360 0.3779 -3.0327 O 0 0 1.4966 1.8352 -3.2410 P 0 0 0.2594 2.8550 -3.0381 O 0 0 -0.8745 2.9470 -1.8917 P 0 0 -0.2848 1.9440 1.4908 C 0 0 1 0 0 0 -0.6716 0.7652 0.7604 O 0 0 1.2188 1.8380 1.7075 C 0 0 2 0 0 0 0.4120 -0.1782 0.8037 C 0 0 1 0 0 0 1.4116 0.3414 1.8267 C 0 0 1 0 0 0 -0.7243 3.1858 0.7227 C 0 0 -0.0541 3.2441 -0.5316 O 0 0 -1.6076 4.3536 -2.2069 O 0 0 -1.8014 1.7669 -1.8417 O 0 0 2.3752 2.0387 -1.8994 O 0 0 2.2574 2.0193 -4.5209 O 0 0 -0.4379 -1.8351 -3.1262 O 0 0 -1.3223 0.1991 -4.5231 O 0 0 0.8961 -1.0481 -5.1323 O 0 0 2.7380 -0.0450 1.5117 O 0 0 1.6072 2.5151 2.8887 O 0 0 -2.9008 -1.1411 4.5873 H 0 0 0.8885 -2.6630 -0.3863 H 0 0 -2.9263 -5.6104 3.5015 H 0 0 -1.8421 -5.7701 2.1390 H 0 0 -0.8155 1.9244 2.4510 H 0 0 1.7983 2.2464 0.8728 H 0 0 0.8468 -0.2280 -0.2018 H 0 0 1.1983 -0.0007 2.8459 H 0 0 -0.4711 4.0924 1.2806 H 0 0 -1.8074 3.1740 0.5600 H 0 0 -1.0626 5.1664 -2.2718 H 0 0 3.2491 1.5981 -1.8340 H 0 0 -1.1272 -1.7895 -2.4298 H 0 0 1.7039 -1.5338 -4.8612 H 0 0 2.9411 0.2652 0.6129 H 0 0 2.5461 2.3147 3.0434 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 16 > 1.49802 > -13.83541 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7666 -2.7292 0.7879 N 0 0 -2.2452 -1.5082 0.5250 C 0 0 -2.0522 -3.5926 1.5660 C 0 0 -1.0709 -0.9900 0.9308 N 0 0 -0.8098 -3.1463 2.0433 C 0 0 -0.3982 -1.8690 1.6897 C 0 0 0.1326 -3.7559 2.8364 N 0 0 1.0973 -2.8704 2.9630 C 0 0 0.8272 -1.7129 2.2809 N 0 0 -2.5436 -4.8498 1.8636 N 0 0 -3.2269 1.0323 -3.1154 P 0 0 -1.8894 0.2595 -2.6539 O 0 0 -0.5094 -0.0684 -3.4222 P 0 0 0.2578 1.3540 -3.4623 O 0 0 0.6714 2.3720 -2.2781 P 0 0 1.4186 1.3309 0.8900 C 0 0 1 0 0 0 1.7554 -0.0691 0.8757 O 0 0 1.7030 1.8014 2.3039 C 0 0 2 0 0 0 1.7058 -0.5585 2.2285 C 0 0 1 0 0 0 1.2537 0.5999 3.1104 C 0 0 1 0 0 0 2.2213 2.0594 -0.1765 C 0 0 1.8144 1.5811 -1.4543 O 0 0 1.4953 3.5282 -3.0525 O 0 0 -0.4842 2.8774 -1.4635 O 0 0 0.3293 -0.9185 -2.3319 O 0 0 -0.6601 -0.7366 -4.7568 O 0 0 -3.7548 0.2190 -4.4078 O 0 0 -4.2542 1.2082 -2.0352 O 0 0 -2.6886 2.4207 -3.7448 O 0 0 1.8697 0.5628 4.3861 O 0 0 0.9539 2.9594 2.6170 O 0 0 -2.8570 -0.8624 -0.0950 H 0 0 2.0074 -3.0112 3.5302 H 0 0 -3.4430 -5.1337 1.4998 H 0 0 -2.0125 -5.4884 2.4400 H 0 0 0.3494 1.4104 0.6594 H 0 0 2.7668 2.0155 2.4619 H 0 0 2.7140 -0.9032 2.4882 H 0 0 0.1689 0.6162 3.2682 H 0 0 3.2896 1.8419 -0.0780 H 0 0 2.0788 3.1435 -0.1213 H 0 0 2.2526 3.2696 -3.6195 H 0 0 0.1087 -1.8647 -2.1971 H 0 0 -4.2598 -0.6108 -4.2717 H 0 0 -2.0294 2.3889 -4.4704 H 0 0 2.8337 0.5637 4.2592 H 0 0 1.0772 3.1383 3.5649 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 17 > 1.52836 > -13.80507 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3530 -5.4446 3.4955 N 0 0 -1.2035 -5.0579 2.2065 C 0 0 -1.2128 -4.5108 4.4806 C 0 0 -0.9245 -3.8326 1.7219 N 0 0 -0.9207 -3.1979 4.0801 C 0 0 -0.7977 -2.9463 2.7218 C 0 0 -0.7179 -2.0475 4.8036 N 0 0 -0.4747 -1.1161 3.9058 C 0 0 -0.5157 -1.6087 2.6292 N 0 0 -1.3537 -4.8577 5.8109 N 0 0 -2.6753 2.0506 -4.1224 P 0 0 -1.6092 3.1498 -4.6301 O 0 0 -0.0107 3.3071 -4.4822 P 0 0 0.2526 3.1339 -2.8985 O 0 0 1.6243 2.9781 -2.0607 P 0 0 0.4082 1.3547 1.2150 C 0 0 1 0 0 0 -0.6798 0.4895 1.5774 O 0 0 1.6707 0.5009 1.2739 C 0 0 2 0 0 0 -0.2837 -0.8797 1.3922 C 0 0 1 0 0 0 1.1790 -0.8950 0.9531 C 0 0 1 0 0 0 0.1173 1.9358 -0.1657 C 0 0 1.1431 2.8502 -0.5217 O 0 0 2.1385 1.4899 -2.4317 O 0 0 2.6373 4.0600 -2.2973 O 0 0 0.5737 1.9389 -5.1143 O 0 0 0.5606 4.5620 -5.0743 O 0 0 -2.4756 2.0171 -2.5197 O 0 0 -4.0852 2.2863 -4.5785 O 0 0 -2.0447 0.6426 -4.6053 O 0 0 1.2514 -1.1063 -0.4534 O 0 0 2.1645 0.5284 2.6114 O 0 0 -1.3249 -5.8415 1.4664 H 0 0 -0.2634 -0.0789 4.1275 H 0 0 -1.5638 -5.8151 6.0579 H 0 0 -1.2482 -4.1644 6.5391 H 0 0 0.4532 2.1684 1.9483 H 0 0 2.4626 0.8622 0.6111 H 0 0 -0.9515 -1.3091 0.6364 H 0 0 1.7687 -1.6805 1.4376 H 0 0 -0.8343 2.4782 -0.1471 H 0 0 0.0107 1.1488 -0.9192 H 0 0 2.6015 1.3483 -3.2846 H 0 0 0.6304 1.8553 -6.0900 H 0 0 -2.8839 2.7236 -1.9755 H 0 0 -2.5771 -0.1747 -4.5020 H 0 0 0.8925 -1.9921 -0.6330 H 0 0 2.9439 -0.0523 2.6452 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 18 > 1.57502 > -13.75841 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0271 -5.1678 1.9377 N 0 0 1.2004 -4.6074 1.8263 C 0 0 -1.1235 -4.3565 1.8995 C 0 0 1.5231 -3.3083 1.6760 N 0 0 -0.8956 -2.9802 1.7448 C 0 0 0.4187 -2.5468 1.6424 C 0 0 -1.7624 -1.9165 1.6705 N 0 0 -0.9938 -0.8589 1.5234 C 0 0 0.3361 -1.1882 1.4984 N 0 0 -2.3976 -4.8812 2.0094 N 0 0 -1.4049 -0.8500 -2.8133 P 0 0 -1.1072 0.7340 -2.8336 O 0 0 -2.0688 1.9991 -3.1125 P 0 0 -1.0778 3.2752 -3.0961 O 0 0 -0.1551 3.8545 -1.9027 P 0 0 1.2464 1.9309 0.5831 C 0 0 1 0 0 0 1.1899 0.5503 0.1808 O 0 0 2.0910 1.9497 1.8437 C 0 0 2 0 0 0 1.4469 -0.2690 1.3366 C 0 0 1 0 0 0 1.6456 0.6704 2.5221 C 0 0 1 0 0 0 1.8231 2.7694 -0.5476 C 0 0 0.9464 2.6973 -1.6654 O 0 0 0.6808 5.0397 -2.6174 O 0 0 -0.9211 4.2801 -0.6836 O 0 0 -2.4591 1.8461 -4.6735 O 0 0 -3.2428 2.1090 -2.1839 O 0 0 -2.4156 -1.0696 -1.5732 O 0 0 -1.8836 -1.4209 -4.1162 O 0 0 -0.0178 -1.4882 -2.2816 O 0 0 2.6275 0.1824 3.4204 O 0 0 1.8093 3.0915 2.6294 O 0 0 2.0350 -5.2992 1.8628 H 0 0 -1.3428 0.1604 1.4288 H 0 0 -2.5201 -5.8785 2.1201 H 0 0 -3.2080 -4.2775 1.9790 H 0 0 0.2176 2.2501 0.7904 H 0 0 3.1646 1.9313 1.6210 H 0 0 2.3456 -0.8592 1.1251 H 0 0 0.7271 0.8325 3.0979 H 0 0 2.7887 2.3702 -0.8740 H 0 0 1.9616 3.8128 -0.2461 H 0 0 1.1844 4.8375 -3.4344 H 0 0 -1.7403 1.7704 -5.3365 H 0 0 -3.3662 -0.8600 -1.6927 H 0 0 0.3587 -1.1641 -1.4360 H 0 0 3.4532 0.0466 2.9253 H 0 0 2.2844 2.9895 3.4717 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 19 > 1.6878 > -13.64563 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7801 -4.5616 0.2288 N 0 0 -0.0005 -3.6667 -0.4228 C 0 0 -1.3418 -4.1979 1.4180 C 0 0 0.3222 -2.4105 -0.0606 N 0 0 -1.0667 -2.9038 1.8865 C 0 0 -0.2494 -2.0938 1.1117 C 0 0 -1.4693 -2.2399 3.0209 N 0 0 -0.9144 -1.0497 2.9360 C 0 0 -0.1640 -0.9130 1.7988 N 0 0 -2.1469 -5.0756 2.1192 N 0 0 0.0015 -0.5994 -3.9478 P 0 0 -1.1908 0.4239 -3.5850 O 0 0 -1.9565 0.7407 -2.2015 P 0 0 -0.9546 1.6915 -1.3717 O 0 0 -0.2728 3.1181 -1.6938 P 0 0 0.3651 2.5501 1.8339 C 0 0 1 0 0 0 -0.3484 1.3820 1.3872 O 0 0 1.8279 2.1427 1.9789 C 0 0 2 0 0 0 0.5581 0.2687 1.3809 C 0 0 1 0 0 0 1.7183 0.6618 2.2800 C 0 0 1 0 0 0 0.1198 3.6880 0.8474 C 0 0 0.6908 3.3838 -0.4221 O 0 0 0.7730 2.7700 -2.8767 O 0 0 -1.2372 4.2214 -2.0178 O 0 0 -3.1454 1.7402 -2.6506 O 0 0 -2.4234 -0.4735 -1.4525 O 0 0 -0.5904 -2.0653 -3.6146 O 0 0 0.5496 -0.4584 -5.3380 O 0 0 1.0965 -0.3689 -2.7812 O 0 0 2.9065 -0.0336 1.9487 O 0 0 2.4435 2.8497 3.0405 O 0 0 0.4193 -4.0091 -1.3625 H 0 0 -1.0217 -0.2544 3.6611 H 0 0 -2.3232 -5.9985 1.7464 H 0 0 -2.5637 -4.8029 2.9989 H 0 0 -0.0578 2.8345 2.8052 H 0 0 2.4116 2.3203 1.0689 H 0 0 0.8894 0.1161 0.3477 H 0 0 1.5129 0.4936 3.3434 H 0 0 0.5845 4.6110 1.2072 H 0 0 -0.9551 3.8650 0.7327 H 0 0 1.2501 3.5044 -3.3184 H 0 0 -2.9172 2.5572 -3.1431 H 0 0 -1.1822 -2.4974 -4.2665 H 0 0 0.8208 -0.4820 -1.8473 H 0 0 3.0955 0.1151 1.0066 H 0 0 3.3309 2.4721 3.1652 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 20 > 1.72232 > -13.61111 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1918 -4.9584 0.8441 N 0 0 0.9785 -4.1465 0.0987 C 0 0 -0.6202 -4.3992 1.7875 C 0 0 1.0866 -2.8045 0.1445 N 0 0 -0.5805 -3.0023 1.9182 C 0 0 0.2728 -2.2964 1.0830 C 0 0 -1.2516 -2.1453 2.7571 N 0 0 -0.8138 -0.9446 2.4426 C 0 0 0.1026 -0.9816 1.4261 N 0 0 -1.4386 -5.1870 2.5752 N 0 0 -2.2319 -0.9143 -2.0013 P 0 0 -0.9785 -0.2734 -2.7899 O 0 0 -0.7423 1.2204 -3.3542 P 0 0 -0.6090 2.1403 -2.0372 O 0 0 -0.4899 3.7394 -1.8553 P 0 0 0.6550 2.4234 1.3864 C 0 0 1 0 0 0 -0.0653 1.2917 0.8666 O 0 0 1.8070 1.8478 2.1988 C 0 0 2 0 0 0 0.8005 0.1466 0.8308 C 0 0 1 0 0 0 2.0909 0.5001 1.5666 C 0 0 1 0 0 0 1.1033 3.2873 0.2100 C 0 0 -0.0371 3.9619 -0.3193 O 0 0 0.8124 4.1417 -2.7262 O 0 0 -1.7317 4.4910 -2.2411 O 0 0 0.7665 1.1674 -3.9323 O 0 0 -1.7717 1.6841 -4.3432 O 0 0 -1.9118 -2.4956 -1.9287 O 0 0 -2.5427 -0.2789 -0.6778 O 0 0 -3.4419 -0.8337 -3.0710 O 0 0 3.1731 0.5897 0.6466 O 0 0 1.3367 1.6408 3.5309 O 0 0 1.6035 -4.6453 -0.6340 H 0 0 -1.1261 -0.0236 2.9158 H 0 0 -1.4375 -6.1902 2.4511 H 0 0 -2.0389 -4.7694 3.2733 H 0 0 -0.0470 2.9864 2.0122 H 0 0 2.6707 2.5179 2.2440 H 0 0 0.9736 -0.0992 -0.2235 H 0 0 2.3738 -0.2590 2.3039 H 0 0 1.5724 2.6902 -0.5755 H 0 0 1.8095 4.0558 0.5381 H 0 0 1.6634 3.6817 -2.5667 H 0 0 1.4894 0.8687 -3.3405 H 0 0 -1.2906 -2.8244 -1.2458 H 0 0 -3.3194 -1.2400 -3.9555 H 0 0 2.9430 1.2280 -0.0473 H 0 0 2.0682 1.2523 4.0403 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 21 > 1.77757 > -13.55586 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3302 -2.9978 5.1278 N 0 0 -1.9833 -1.7408 4.7642 C 0 0 -2.1641 -4.0093 4.2274 C 0 0 -1.4754 -1.3134 3.5926 N 0 0 -1.6391 -3.6686 2.9714 C 0 0 -1.3301 -2.3364 2.7361 C 0 0 -1.3527 -4.4340 1.8664 N 0 0 -0.8792 -3.5873 0.9777 C 0 0 -0.8501 -2.3032 1.4546 N 0 0 -2.5026 -5.3091 4.5527 N 0 0 2.9149 2.2844 -4.6379 P 0 0 1.4267 2.5845 -4.0941 O 0 0 0.1219 1.6404 -3.9972 P 0 0 -1.0480 2.6089 -3.4493 O 0 0 -1.2664 3.3039 -2.0062 P 0 0 -0.6182 1.1252 1.1770 C 0 0 1 0 0 0 -1.3328 -0.0820 0.8516 O 0 0 0.8433 0.8538 0.8469 C 0 0 2 0 0 0 -0.3806 -1.1511 0.7093 C 0 0 1 0 0 0 0.9648 -0.6174 1.1816 C 0 0 1 0 0 0 -1.2262 2.2961 0.4161 C 0 0 -1.0960 2.0682 -0.9810 O 0 0 0.0857 4.1684 -1.8041 O 0 0 -2.5413 4.0848 -1.8792 O 0 0 -0.2864 1.4005 -5.5429 O 0 0 0.3167 0.3800 -3.2053 O 0 0 3.5368 1.2298 -3.5838 O 0 0 2.9915 1.8517 -6.0730 O 0 0 3.7184 3.6500 -4.3155 O 0 0 2.0450 -1.2256 0.4952 O 0 0 1.6988 1.6498 1.6458 O 0 0 -2.1356 -0.9768 5.5189 H 0 0 -0.5455 -3.8450 -0.0185 H 0 0 -2.8780 -5.5127 5.4689 H 0 0 -2.3786 -6.0589 3.8860 H 0 0 -0.7454 1.3055 2.2518 H 0 0 1.0831 1.0405 -0.2061 H 0 0 -0.3581 -1.4319 -0.3509 H 0 0 1.1297 -0.7623 2.2555 H 0 0 -0.7258 3.2311 0.6872 H 0 0 -2.2942 2.3834 0.6395 H 0 0 0.1557 4.7653 -1.0291 H 0 0 -0.4285 2.1797 -6.1214 H 0 0 3.2817 0.2852 -3.6524 H 0 0 3.7221 3.9911 -3.3959 H 0 0 1.9140 -1.0928 -0.4591 H 0 0 2.6093 1.3472 1.4873 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 22 > 1.86774 > -13.46569 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8378 -2.6351 1.1553 N 0 0 -2.4768 -1.3445 0.9659 C 0 0 -1.8983 -3.5195 1.5987 C 0 0 -1.2737 -0.7712 1.1555 N 0 0 -0.6065 -3.0204 1.8274 C 0 0 -0.3785 -1.6730 1.5869 C 0 0 0.5419 -3.6343 2.2669 N 0 0 1.4506 -2.6831 2.2901 C 0 0 0.9447 -1.4773 1.8806 N 0 0 -2.2193 -4.8474 1.8089 N 0 0 0.0698 -0.8931 -2.8219 P 0 0 -1.1963 -0.1289 -2.1846 O 0 0 -2.2321 0.9761 -2.7351 P 0 0 -1.3535 2.3167 -2.9412 O 0 0 -0.5757 3.2296 -1.8591 P 0 0 0.9829 1.7637 0.8484 C 0 0 1 0 0 0 1.3745 0.4114 0.5481 O 0 0 1.5997 2.0726 2.1991 C 0 0 2 0 0 0 1.7095 -0.2480 1.7823 C 0 0 1 0 0 0 1.4369 0.7429 2.9081 C 0 0 1 0 0 0 1.4464 2.6801 -0.2719 C 0 0 0.7121 2.3469 -1.4453 O 0 0 0.0545 4.4178 -2.7565 O 0 0 -1.4350 3.7003 -0.7212 O 0 0 -2.5552 0.5107 -4.2488 O 0 0 -3.4485 1.1693 -1.8764 O 0 0 0.8244 0.2086 -3.7307 O 0 0 0.9538 -1.5839 -1.8245 O 0 0 -0.5826 -1.8948 -3.9104 O 0 0 2.3604 0.5983 3.9731 O 0 0 0.8986 3.1114 2.8545 O 0 0 -3.2631 -0.6856 0.6138 H 0 0 2.4823 -2.8085 2.5896 H 0 0 -3.1615 -5.1679 1.6322 H 0 0 -1.5212 -5.5010 2.1368 H 0 0 -0.1127 1.7824 0.9038 H 0 0 2.6555 2.3567 2.1158 H 0 0 2.7690 -0.5256 1.7276 H 0 0 0.4293 0.6423 3.3281 H 0 0 2.5053 2.5200 -0.4978 H 0 0 1.2969 3.7355 -0.0221 H 0 0 0.6078 4.1825 -3.5314 H 0 0 -1.8175 0.4424 -4.8912 H 0 0 1.4146 0.8584 -3.2929 H 0 0 -1.1669 -1.5323 -4.6088 H 0 0 3.2582 0.7019 3.6146 H 0 0 1.2553 3.1790 3.7566 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 23 > 1.90406 > -13.42937 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 0 0 999 V2000 -1.1735 -5.1944 1.5007 N 0 0 -0.7048 -4.4590 0.4649 C 0 0 -1.3378 -4.5894 2.7130 C 0 0 -0.3591 -3.1576 0.4450 N 0 0 -1.0047 -3.2286 2.7994 C 0 0 -0.5372 -2.6021 1.6536 C 0 0 -1.0469 -2.3430 3.8501 N 0 0 -0.6100 -1.2036 3.3564 C 0 0 -0.2958 -1.3075 2.0282 N 0 0 -1.8102 -5.2998 3.8003 N 0 0 0.5891 0.1422 -3.1871 P 0 0 -0.9197 0.6060 -2.8579 O 0 0 -1.8152 1.8420 -3.3814 P 0 0 -0.9519 3.1616 -3.0349 O 0 0 -0.7554 3.9572 -1.6436 P 0 0 0.5922 2.0214 1.5065 C 0 0 1 0 0 0 -0.4087 0.9848 1.4974 O 0 0 1.8603 1.4088 0.9252 C 0 0 2 0 0 0 0.2296 -0.2616 1.1729 C 0 0 1 0 0 0 1.7250 -0.0409 1.3348 C 0 0 1 0 0 0 0.0705 3.2239 0.7303 C 0 0 -0.1757 2.8498 -0.6209 O 0 0 0.5150 4.9126 -1.9413 O 0 0 -1.9820 4.6823 -1.1705 O 0 0 -1.7159 1.7449 -4.9918 O 0 0 -3.2197 1.8632 -2.8518 O 0 0 0.5389 -0.4328 -4.6957 O 0 0 1.6403 1.1886 -2.9573 O 0 0 0.7862 -1.1932 -2.2977 O 0 0 2.4829 -0.8968 0.4987 O 0 0 3.0132 2.0092 1.4868 O 0 0 -0.5932 -4.9910 -0.4738 H 0 0 -0.4995 -0.2822 3.9119 H 0 0 -2.0365 -6.2796 3.6970 H 0 0 -1.9297 -4.8505 4.6981 H 0 0 0.7470 2.3183 2.5513 H 0 0 1.9203 1.5093 -0.1636 H 0 0 -0.0453 -0.5077 0.1418 H 0 0 2.0661 -0.1895 2.3662 H 0 0 0.7964 4.0427 0.7496 H 0 0 -0.8735 3.5690 1.1644 H 0 0 1.3447 4.5059 -2.2704 H 0 0 -0.8326 1.7719 -5.4161 H 0 0 0.6045 0.1922 -5.4482 H 0 0 0.1457 -1.9292 -2.3979 H 0 0 2.1812 -0.7743 -0.4174 H 0 0 3.7843 1.5055 1.1747 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 24 > 1.91468 > -13.41875 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2936 -5.1694 3.6269 N 0 0 -2.7618 -4.4752 2.5627 C 0 0 -1.2975 -4.6201 4.3807 C 0 0 -2.3782 -3.2656 2.1112 N 0 0 -0.8244 -3.3571 3.9929 C 0 0 -1.4007 -2.7618 2.8806 C 0 0 0.1511 -2.5468 4.5221 N 0 0 0.1696 -1.4823 3.7482 C 0 0 -0.7550 -1.5614 2.7417 N 0 0 -0.7857 -5.2904 5.4758 N 0 0 2.2098 1.6955 -4.9857 P 0 0 0.7068 2.2829 -4.9406 O 0 0 -0.6143 1.7419 -4.1874 P 0 0 -0.3851 2.1038 -2.6329 O 0 0 -0.2520 3.5115 -1.8534 P 0 0 0.1964 1.3941 1.3230 C 0 0 1 0 0 0 -0.7153 0.7296 2.2121 O 0 0 0.8733 0.2959 0.5084 C 0 0 2 0 0 0 -1.0120 -0.5803 1.6993 C 0 0 1 0 0 0 -0.1688 -0.8009 0.4447 C 0 0 1 0 0 0 -0.5981 2.3909 0.4841 C 0 0 0.2814 3.0839 -0.3879 O 0 0 1.0497 4.1985 -2.5215 O 0 0 -1.4841 4.3681 -1.8561 O 0 0 -1.7666 2.7732 -4.6590 O 0 0 -0.9313 0.2985 -4.4505 O 0 0 2.7001 1.7602 -3.4465 O 0 0 2.3600 0.3505 -5.6329 O 0 0 3.0560 2.8805 -5.6881 O 0 0 -0.9766 -0.6114 -0.7129 O 0 0 2.0024 -0.1716 1.2433 O 0 0 -3.5519 -4.9598 1.9992 H 0 0 0.8287 -0.6341 3.8733 H 0 0 -1.1539 -6.1990 5.7222 H 0 0 -0.0481 -4.8813 6.0332 H 0 0 0.9301 1.9363 1.9309 H 0 0 1.2229 0.6410 -0.4691 H 0 0 -2.0875 -0.6083 1.4894 H 0 0 0.2658 -1.8045 0.3859 H 0 0 -1.0879 3.1230 1.1357 H 0 0 -1.3961 1.8960 -0.0797 H 0 0 0.9624 4.6240 -3.4009 H 0 0 -1.6264 3.7349 -4.5266 H 0 0 2.3904 1.0706 -2.8215 H 0 0 3.0159 2.9771 -6.6633 H 0 0 -1.6601 -1.3032 -0.7068 H 0 0 2.3983 -0.9005 0.7358 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 25 > 1.93377 > -13.39966 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1962 -3.8480 6.1995 N 0 0 -0.2046 -2.4937 6.2072 C 0 0 -0.1517 -4.4958 4.9993 C 0 0 -0.1728 -1.6448 5.1619 N 0 0 -0.1167 -3.6999 3.8439 C 0 0 -0.1274 -2.3222 4.0045 C 0 0 -0.0749 -4.0295 2.5102 N 0 0 -0.0639 -2.8778 1.8727 C 0 0 -0.0852 -1.8137 2.7343 N 0 0 -0.1436 -5.8767 4.9389 N 0 0 -1.5331 3.0109 -4.5400 P 0 0 -0.0760 2.6466 -5.1286 O 0 0 1.3978 3.1311 -4.6845 P 0 0 1.6793 2.3909 -3.2796 O 0 0 1.7517 0.8318 -2.8671 P 0 0 -0.0002 0.5134 0.2360 C 0 0 1 0 0 0 0.7513 -0.2012 1.2350 O 0 0 -1.1555 1.1635 0.9769 C 0 0 2 0 0 0 -0.0962 -0.4059 2.3811 C 0 0 1 0 0 0 -1.4815 0.1091 2.0120 C 0 0 1 0 0 0 0.9039 1.5205 -0.4586 C 0 0 1.8566 0.8206 -1.2535 O 0 0 0.2688 0.2693 -3.1828 O 0 0 2.8480 0.0679 -3.5533 O 0 0 2.3739 2.3697 -5.7244 O 0 0 1.5776 4.6211 -4.6493 O 0 0 -2.5719 2.2389 -5.5067 O 0 0 -1.7195 2.7290 -3.0777 O 0 0 -1.7342 4.5635 -4.9445 O 0 0 -2.1562 0.6594 3.1298 O 0 0 -2.2449 1.4061 0.1076 O 0 0 -0.2421 -2.0323 7.1881 H 0 0 -0.0429 -2.7584 0.7980 H 0 0 -0.1706 -6.4150 5.7941 H 0 0 -0.1104 -6.3533 4.0478 H 0 0 -0.3596 -0.2264 -0.4901 H 0 0 -0.8637 2.1101 1.4476 H 0 0 0.3454 0.1493 3.2169 H 0 0 -2.1244 -0.6711 1.5876 H 0 0 1.4680 2.1074 0.2734 H 0 0 0.3239 2.2094 -1.0796 H 0 0 -0.5093 0.7237 -2.7956 H 0 0 2.3127 1.3941 -5.8052 H 0 0 -2.7268 1.2806 -5.3666 H 0 0 -1.6420 4.8230 -5.8859 H 0 0 -1.5971 1.3581 3.5100 H 0 0 -2.9899 1.7111 0.6531 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 26 > 1.95984 > -13.37359 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2813 -5.3677 4.4912 N 0 0 -1.4526 -5.3918 3.1482 C 0 0 -0.9453 -4.1873 5.0874 C 0 0 -1.3382 -4.3803 2.2658 N 0 0 -0.8005 -3.0677 4.2536 C 0 0 -1.0097 -3.2400 2.8929 C 0 0 -0.4729 -1.7619 4.5304 N 0 0 -0.4812 -1.1524 3.3641 C 0 0 -0.8083 -2.0032 2.3416 N 0 0 -0.7580 -4.1125 6.4547 N 0 0 0.7141 1.8883 -4.9503 P 0 0 1.4236 2.4190 -3.6026 O 0 0 1.6228 3.9123 -3.0240 P 0 0 0.1469 4.3423 -2.5325 O 0 0 -0.8825 3.7355 -1.4483 P 0 0 -0.7758 0.4578 -0.0235 C 0 0 1 0 0 0 -1.5775 -0.3983 0.8058 O 0 0 0.1670 -0.4598 -0.7874 C 0 0 2 0 0 0 -0.9070 -1.6664 0.9335 C 0 0 1 0 0 0 0.4467 -1.5293 0.2473 C 0 0 1 0 0 0 -1.6815 1.2939 -0.9148 C 0 0 -0.9068 2.1473 -1.7408 O 0 0 -0.0826 3.8660 -0.0488 O 0 0 -2.2299 4.3989 -1.4509 O 0 0 2.4321 3.6748 -1.6449 O 0 0 2.2704 4.8796 -3.9708 O 0 0 -0.8452 2.2774 -4.7901 O 0 0 1.3460 2.3622 -6.2266 O 0 0 0.7152 0.2817 -4.7676 O 0 0 0.8609 -2.7451 -0.3510 O 0 0 1.3469 0.2180 -1.1749 O 0 0 -1.7174 -6.3561 2.7281 H 0 0 -0.2588 -0.1063 3.2030 H 0 0 -0.8717 -4.9423 7.0206 H 0 0 -0.5090 -3.2372 6.8951 H 0 0 -0.1997 1.1256 0.6298 H 0 0 -0.3055 -0.8830 -1.6817 H 0 0 -1.5404 -2.4209 0.4528 H 0 0 1.2401 -1.2111 0.9339 H 0 0 -2.3849 1.8735 -0.3060 H 0 0 -2.2906 0.6505 -1.5594 H 0 0 0.8144 3.4755 0.0214 H 0 0 3.3995 3.5181 -1.6854 H 0 0 -1.1236 3.2018 -4.9632 H 0 0 0.3108 -0.1023 -3.9609 H 0 0 0.1678 -3.0325 -0.9693 H 0 0 1.9500 -0.4427 -1.5563 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 27 > 1.98035 > -13.35308 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.5576 -4.0355 2.3336 N 0 0 -2.4937 -2.8117 1.7586 C 0 0 -1.4862 -4.4778 3.0532 C 0 0 -1.4860 -1.9193 1.7886 N 0 0 -0.3786 -3.6205 3.1446 C 0 0 -0.4527 -2.3928 2.5021 C 0 0 0.8309 -3.7605 3.7825 N 0 0 1.4783 -2.6418 3.5359 C 0 0 0.7442 -1.7813 2.7624 N 0 0 -1.5064 -5.7176 3.6639 N 0 0 -0.0322 -0.1489 -5.3220 P 0 0 -1.0473 1.0809 -5.0793 O 0 0 -1.4507 1.8937 -3.7453 P 0 0 -0.0926 2.6378 -3.2939 O 0 0 0.2058 3.6721 -2.0919 P 0 0 0.2176 0.9440 0.7487 C 0 0 1 0 0 0 0.9071 -0.3025 0.9384 O 0 0 0.4565 1.7575 2.0132 C 0 0 2 0 0 0 1.1805 -0.4625 2.3424 C 0 0 1 0 0 0 0.4768 0.6752 3.0715 C 0 0 1 0 0 0 0.7221 1.6193 -0.5184 C 0 0 0.0087 2.8275 -0.7284 O 0 0 1.8008 3.9199 -2.1959 O 0 0 -0.6088 4.9323 -2.1553 O 0 0 -2.3737 3.0968 -4.3057 O 0 0 -2.0973 1.0619 -2.6762 O 0 0 -0.4547 -1.2649 -4.2332 O 0 0 0.0189 -0.6505 -6.7360 O 0 0 1.3854 0.3964 -4.7671 O 0 0 1.1897 1.0821 4.2268 O 0 0 -0.5876 2.6866 2.2346 O 0 0 -3.3735 -2.5110 1.1999 H 0 0 2.4716 -2.4010 3.8896 H 0 0 -2.3260 -6.3035 3.5806 H 0 0 -0.7149 -6.0412 4.2036 H 0 0 -0.8538 0.7324 0.6357 H 0 0 1.4078 2.3019 1.9794 H 0 0 2.2688 -0.4199 2.4716 H 0 0 -0.5408 0.4162 3.3858 H 0 0 0.5889 0.9511 -1.3757 H 0 0 1.7935 1.8324 -0.4380 H 0 0 2.4058 3.1484 -2.2132 H 0 0 -2.0151 3.6810 -5.0073 H 0 0 -1.2270 -1.8401 -4.4194 H 0 0 1.4373 0.7325 -3.8472 H 0 0 2.0907 1.3288 3.9574 H 0 0 -0.4392 3.0881 3.1077 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 28 > 1.99355 > -13.33988 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3238 -4.7072 1.4659 N 0 0 0.7188 -3.9480 1.8779 C 0 0 -1.4657 -4.0842 1.0539 C 0 0 0.8081 -2.6060 1.9449 N 0 0 -1.4767 -2.6811 1.0873 C 0 0 -0.3331 -2.0335 1.5315 C 0 0 -2.4457 -1.7694 0.7438 N 0 0 -1.9041 -0.5924 0.9727 C 0 0 -0.6235 -0.6989 1.4469 N 0 0 -2.5550 -4.8166 0.6211 N 0 0 0.0388 -2.0740 -2.5991 P 0 0 -0.1266 -0.5314 -2.1616 O 0 0 -1.2001 0.5915 -2.5965 P 0 0 -0.6627 1.9546 -1.9215 O 0 0 0.6687 2.8334 -2.1690 P 0 0 0.1474 2.6278 1.0799 C 0 0 1 0 0 0 0.3525 1.2711 0.6440 O 0 0 0.3489 2.6033 2.5882 C 0 0 2 0 0 0 0.2635 0.3971 1.7817 C 0 0 1 0 0 0 -0.2065 1.2444 2.9553 C 0 0 1 0 0 0 1.1366 3.5464 0.3723 C 0 0 0.7191 3.8862 -0.9455 O 0 0 1.8825 1.7969 -1.9095 O 0 0 0.7060 3.4806 -3.5245 O 0 0 -0.9185 0.8040 -4.1741 O 0 0 -2.6241 0.2531 -2.2638 O 0 0 1.3560 -2.5845 -1.8158 O 0 0 -1.1788 -2.9266 -2.3934 O 0 0 0.5325 -1.9871 -4.1361 O 0 0 0.3149 0.7761 4.1866 O 0 0 -0.3674 3.6517 3.2132 O 0 0 1.5998 -4.4958 2.1947 H 0 0 -2.3871 0.3618 0.8110 H 0 0 -2.5054 -5.8261 0.6087 H 0 0 -3.3990 -4.3532 0.3127 H 0 0 -0.8797 2.9105 0.8176 H 0 0 1.4070 2.6902 2.8642 H 0 0 1.2629 -0.0171 1.9549 H 0 0 -1.2981 1.2813 3.0500 H 0 0 2.1369 3.1039 0.3229 H 0 0 1.2186 4.4939 0.9147 H 0 0 1.8949 1.2711 -1.0817 H 0 0 -0.0089 1.0224 -4.4685 H 0 0 1.2792 -2.8336 -0.8706 H 0 0 1.3271 -1.4527 -4.3476 H 0 0 1.2847 0.7562 4.1206 H 0 0 -0.2959 3.5201 4.1741 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 29 > 2.0379 > -13.29553 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1482 -3.0350 2.5455 N 0 0 -2.7321 -1.9697 1.8205 C 0 0 -2.2141 -3.7994 3.1819 C 0 0 -1.4765 -1.5259 1.6199 N 0 0 -0.8703 -3.4206 3.0352 C 0 0 -0.5899 -2.3046 2.2591 C 0 0 0.2880 -3.9639 3.5375 N 0 0 1.2524 -3.1948 3.0797 C 0 0 0.7728 -2.1777 2.2966 N 0 0 -2.5889 -4.8955 3.9367 N 0 0 -1.0868 3.7219 -1.5007 P 0 0 -1.4872 2.3923 -2.3231 O 0 0 -1.4576 2.0875 -3.9093 P 0 0 0.0774 1.6982 -4.2142 O 0 0 0.9862 0.4014 -3.9069 P 0 0 1.0021 0.3823 0.0101 C 0 0 1 0 0 0 1.1843 -1.0204 0.2875 O 0 0 1.7283 1.1221 1.1215 C 0 0 2 0 0 0 1.5924 -1.1637 1.6604 C 0 0 1 0 0 0 1.4830 0.2115 2.3052 C 0 0 1 0 0 0 1.5493 0.7031 -1.3719 C 0 0 0.7415 0.0538 -2.3473 O 0 0 0.2134 -0.7953 -4.6737 O 0 0 2.4261 0.5447 -4.3100 O 0 0 -2.2550 0.6863 -4.0274 O 0 0 -2.0138 3.1911 -4.7610 O 0 0 -1.4797 3.3950 0.0312 O 0 0 0.3237 4.1952 -1.6973 O 0 0 -2.2088 4.7993 -1.9441 O 0 0 2.4512 0.3971 3.3228 O 0 0 1.1811 2.4103 1.3231 O 0 0 -3.5171 -1.3980 1.3372 H 0 0 2.3071 -3.3247 3.2812 H 0 0 -3.5673 -5.1353 4.0213 H 0 0 -1.8944 -5.4589 4.4086 H 0 0 -0.0767 0.5813 0.0319 H 0 0 2.8002 1.2268 0.9141 H 0 0 2.6258 -1.5314 1.6579 H 0 0 0.4976 0.4004 2.7464 H 0 0 2.5729 0.3294 -1.4807 H 0 0 1.5377 1.7800 -1.5589 H 0 0 -0.7281 -0.9655 -4.4589 H 0 0 -2.5163 0.3653 -4.9168 H 0 0 -0.8651 2.8583 0.5753 H 0 0 -3.1554 4.5680 -1.8326 H 0 0 3.3314 0.2472 2.9380 H 0 0 1.6039 2.7857 2.1143 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 30 > 2.04063 > -13.2928 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4623 -2.9210 0.4757 N 0 0 -2.1344 -1.6168 0.3225 C 0 0 -1.7077 -3.6919 1.3107 C 0 0 -1.1255 -0.9300 0.8907 N 0 0 -0.6316 -3.0675 1.9606 C 0 0 -0.4102 -1.7218 1.7047 C 0 0 0.2972 -3.5494 2.8516 N 0 0 1.0656 -2.5195 3.1351 C 0 0 0.6808 -1.3893 2.4630 N 0 0 -2.0038 -5.0285 1.5012 N 0 0 -1.0839 -0.9779 -3.6444 P 0 0 -1.3175 0.6085 -3.8264 O 0 0 -1.6820 1.7512 -2.7465 P 0 0 -0.3350 1.9461 -1.8829 O 0 0 1.1337 2.4961 -2.2589 P 0 0 1.0762 1.6953 1.0935 C 0 0 1 0 0 0 1.6280 0.3742 1.2366 O 0 0 0.9118 2.2250 2.5071 C 0 0 2 0 0 0 1.3344 -0.0978 2.5642 C 0 0 1 0 0 0 0.4936 0.9733 3.2508 C 0 0 1 0 0 0 1.9953 2.5472 0.2311 C 0 0 2.0981 1.9786 -1.0702 O 0 0 1.5779 1.5723 -3.5103 O 0 0 1.1994 3.9703 -2.5359 O 0 0 -1.7718 3.0985 -3.6351 O 0 0 -2.9087 1.4656 -1.9300 O 0 0 0.1711 -1.1070 -2.6352 O 0 0 -2.3001 -1.7532 -3.2297 O 0 0 -0.4641 -1.4325 -5.0668 O 0 0 0.7840 1.0630 4.6353 O 0 0 -0.0816 3.2305 2.5625 O 0 0 -2.7703 -1.0508 -0.3492 H 0 0 1.9082 -2.5342 3.8131 H 0 0 -2.7883 -5.4409 1.0151 H 0 0 -1.4434 -5.5975 2.1210 H 0 0 0.1029 1.5910 0.6018 H 0 0 1.8481 2.6332 2.9060 H 0 0 2.2922 -0.2530 3.0753 H 0 0 -0.5842 0.8012 3.1530 H 0 0 3.0076 2.5640 0.6476 H 0 0 1.6345 3.5785 0.1621 H 0 0 1.5654 0.5972 -3.4055 H 0 0 -1.0098 3.3468 -4.2006 H 0 0 0.0230 -0.9803 -1.6739 H 0 0 0.3369 -0.9761 -5.4016 H 0 0 1.7357 1.2341 4.7370 H 0 0 -0.2270 3.4443 3.4999 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 31 > 2.05362 > -13.27981 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0334 -5.0218 4.0839 N 0 0 0.4483 -3.8632 4.5928 C 0 0 -0.4409 -5.0469 2.7821 C 0 0 0.5960 -2.6721 3.9815 N 0 0 -0.3280 -3.8531 2.0538 C 0 0 0.1871 -2.7418 2.7051 C 0 0 -0.6466 -3.5472 0.7528 N 0 0 -0.3356 -2.2761 0.6147 C 0 0 0.1815 -1.7448 1.7669 N 0 0 -0.9427 -6.2045 2.2179 N 0 0 -2.2654 0.3215 -2.8593 P 0 0 -1.0016 1.3228 -2.8951 O 0 0 -0.1544 1.9238 -4.1290 P 0 0 1.0975 2.6808 -3.4477 O 0 0 1.1565 3.9052 -2.3967 P 0 0 0.5410 1.2361 0.2958 C 0 0 1 0 0 0 1.2640 0.0954 0.7791 O 0 0 -0.1407 1.8304 1.5160 C 0 0 2 0 0 0 0.6115 -0.3727 1.9754 C 0 0 1 0 0 0 -0.5490 0.5765 2.2621 C 0 0 1 0 0 0 1.4830 2.1820 -0.4291 C 0 0 0.7475 3.2701 -0.9678 O 0 0 2.7381 4.2171 -2.2621 O 0 0 0.3339 5.0957 -2.7981 O 0 0 0.5216 0.6169 -4.7986 O 0 0 -0.9508 2.7677 -5.0812 O 0 0 -3.4549 1.1244 -3.6004 O 0 0 -2.0019 -1.0500 -3.4090 O 0 0 -2.7211 0.3345 -1.3080 O 0 0 -0.6982 0.8187 3.6509 O 0 0 -1.2629 2.6122 1.1544 O 0 0 0.7561 -3.9016 5.6322 H 0 0 -0.4655 -1.6972 -0.2895 H 0 0 -1.0088 -7.0443 2.7766 H 0 0 -1.2460 -6.2201 1.2536 H 0 0 -0.2149 0.8838 -0.4144 H 0 0 0.5440 2.4467 2.1106 H 0 0 1.3598 -0.3772 2.7760 H 0 0 -1.5082 0.1951 1.8924 H 0 0 2.0105 1.6396 -1.2217 H 0 0 2.2474 2.5734 0.2509 H 0 0 3.3533 3.4886 -2.0330 H 0 0 1.0583 0.0201 -4.2349 H 0 0 -3.4677 1.1533 -4.5807 H 0 0 -2.9162 1.1947 -0.8789 H 0 0 0.1438 1.1653 3.9918 H 0 0 -1.7183 2.8644 1.9758 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 32 > 2.06994 > -13.26349 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9382 -4.6789 1.1110 N 0 0 -0.3350 -3.8813 0.1980 C 0 0 -1.3899 -4.1212 2.2717 C 0 0 -0.1012 -2.5565 0.2612 N 0 0 -1.1940 -2.7413 2.4371 C 0 0 -0.5614 -2.0490 1.4152 C 0 0 -1.5196 -1.8907 3.4663 N 0 0 -1.0939 -0.7065 3.0803 C 0 0 -0.5098 -0.7487 1.8430 N 0 0 -2.0109 -4.8943 3.2347 N 0 0 0.1932 -0.9452 -3.4323 P 0 0 -0.7468 0.3348 -3.7169 O 0 0 -1.7718 1.1303 -2.7577 P 0 0 -0.8415 1.9296 -1.7145 O 0 0 0.2847 3.0702 -1.8854 P 0 0 0.0638 2.6135 1.7890 C 0 0 1 0 0 0 -0.7429 1.5235 1.3140 O 0 0 1.3802 2.0119 2.2673 C 0 0 2 0 0 0 0.0736 0.3623 1.1100 C 0 0 1 0 0 0 1.4996 0.6898 1.5371 C 0 0 1 0 0 0 0.1893 3.6545 0.6746 C 0 0 0.9556 3.1644 -0.4164 O 0 0 1.4361 2.3444 -2.7575 O 0 0 -0.1984 4.3748 -2.4480 O 0 0 -2.3625 2.2910 -3.7151 O 0 0 -2.8191 0.2664 -2.1168 O 0 0 0.8089 -1.2914 -4.8868 O 0 0 1.2256 -0.7559 -2.3601 O 0 0 -0.8336 -2.1634 -3.1653 O 0 0 2.3038 0.8380 0.3719 O 0 0 1.2591 1.7518 3.6659 O 0 0 0.0040 -4.3772 -0.7051 H 0 0 -1.1839 0.2059 3.6538 H 0 0 -2.1324 -5.8856 3.0786 H 0 0 -2.3446 -4.4779 4.0935 H 0 0 -0.4856 3.0731 2.6189 H 0 0 2.2274 2.6898 2.1245 H 0 0 0.0127 0.1078 0.0470 H 0 0 1.9500 -0.1047 2.1420 H 0 0 0.6923 4.5498 1.0533 H 0 0 -0.8066 3.9467 0.3230 H 0 0 1.3060 2.2441 -3.7244 H 0 0 -1.7377 2.8949 -4.1700 H 0 0 0.1955 -1.4438 -5.6368 H 0 0 -1.2641 -2.2351 -2.2868 H 0 0 3.1945 1.0970 0.6636 H 0 0 2.0943 1.3497 3.9603 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 33 > 2.0719 > -13.26153 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5217 -4.7335 0.6295 N 0 0 -0.8075 -3.9802 -0.2399 C 0 0 -1.8386 -4.2056 1.8474 C 0 0 -0.3374 -2.7283 -0.0803 N 0 0 -1.3962 -2.9003 2.1134 C 0 0 -0.6727 -2.2468 1.1265 C 0 0 -1.5427 -2.0949 3.2177 N 0 0 -0.9222 -0.9758 2.9102 C 0 0 -0.3813 -1.0174 1.6528 N 0 0 -2.5639 -4.9366 2.7696 N 0 0 0.2218 -0.3031 -3.6153 P 0 0 -1.0800 0.6504 -3.5585 O 0 0 -2.0509 1.0352 -2.3280 P 0 0 -1.1627 1.9900 -1.3844 O 0 0 -0.5409 3.4645 -1.5653 P 0 0 0.6317 2.2784 1.6052 C 0 0 1 0 0 0 -0.3229 1.2839 1.1931 O 0 0 2.0048 1.6991 1.2949 C 0 0 2 0 0 0 0.3674 0.0372 0.9986 C 0 0 1 0 0 0 1.7760 0.2228 1.5443 C 0 0 1 0 0 0 0.3207 3.6077 0.9233 C 0 0 0.6371 3.5606 -0.4635 O 0 0 0.2748 3.3679 -2.9586 O 0 0 -1.5456 4.5793 -1.5216 O 0 0 -3.1286 2.0397 -2.9930 O 0 0 -2.6544 -0.1448 -1.6230 O 0 0 1.3137 0.4264 -2.6744 O 0 0 -0.0455 -1.7370 -3.2623 O 0 0 0.7941 -0.0713 -5.1086 O 0 0 2.7190 -0.5807 0.8572 O 0 0 2.9881 2.2359 2.1594 O 0 0 -0.5847 -4.4496 -1.1920 H 0 0 -0.8328 -0.1114 3.5541 H 0 0 -2.8639 -5.8743 2.5405 H 0 0 -2.7974 -4.5422 3.6707 H 0 0 0.5041 2.4124 2.6870 H 0 0 2.3194 1.8764 0.2604 H 0 0 0.3693 -0.1724 -0.0768 H 0 0 1.8539 -0.0102 2.6126 H 0 0 0.9258 4.4054 1.3651 H 0 0 -0.7357 3.8674 1.0506 H 0 0 0.9533 2.6673 -3.0615 H 0 0 -2.8064 2.8306 -3.4753 H 0 0 2.1533 -0.0394 -2.4746 H 0 0 0.9859 0.8435 -5.4058 H 0 0 2.6595 -0.3777 -0.0917 H 0 0 3.8128 1.7452 2.0022 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 34 > 2.09456 > -13.23887 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9474 -5.0793 1.3802 N 0 0 -0.2576 -4.3774 0.4502 C 0 0 -1.4113 -4.4246 2.4840 C 0 0 0.0558 -3.0676 0.4455 N 0 0 -1.1360 -3.0516 2.5766 C 0 0 -0.4206 -2.4625 1.5444 C 0 0 -1.4483 -2.1218 3.5394 N 0 0 -0.9336 -0.9915 3.1040 C 0 0 -0.3095 -1.1435 1.8946 N 0 0 -2.1198 -5.0979 3.4611 N 0 0 0.3415 -0.7139 -3.8123 P 0 0 -0.9578 0.2392 -3.8690 O 0 0 -1.5896 1.2726 -2.8038 P 0 0 -0.5366 2.4935 -2.7381 O 0 0 -0.5834 3.8966 -1.9402 P 0 0 0.5045 2.2065 1.4141 C 0 0 1 0 0 0 -0.3965 1.1006 1.2297 O 0 0 1.7380 1.6189 2.0860 C 0 0 2 0 0 0 0.3663 -0.1118 1.1281 C 0 0 1 0 0 0 1.7834 0.1761 1.6200 C 0 0 1 0 0 0 0.7849 2.8295 0.0488 C 0 0 -0.3885 3.5173 -0.3803 O 0 0 0.8015 4.6180 -2.3630 O 0 0 -1.8074 4.7194 -2.2241 O 0 0 -2.8471 1.9030 -3.6010 O 0 0 -1.9414 0.6683 -1.4763 O 0 0 0.1585 -1.5962 -2.4723 O 0 0 0.5822 -1.5210 -5.0548 O 0 0 1.5516 0.2900 -3.4360 O 0 0 2.7135 0.0168 0.5540 O 0 0 1.5129 1.6391 3.4957 O 0 0 0.0879 -4.9480 -0.4051 H 0 0 -0.9840 -0.0423 3.6198 H 0 0 -2.2973 -6.0876 3.3573 H 0 0 -2.4621 -4.6113 4.2785 H 0 0 -0.0081 2.9322 2.0558 H 0 0 2.6471 2.1917 1.8791 H 0 0 0.3503 -0.4203 0.0771 H 0 0 2.0988 -0.5113 2.4123 H 0 0 1.0367 2.0726 -0.6973 H 0 0 1.5974 3.5591 0.1164 H 0 0 1.6468 4.1333 -2.2531 H 0 0 -2.6938 2.3133 -4.4786 H 0 0 -0.4371 -2.3751 -2.4933 H 0 0 1.4770 0.8397 -2.6277 H 0 0 2.4688 0.6191 -0.1667 H 0 0 2.2938 1.2444 3.9203 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 35 > 2.10002 > -13.23341 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0765 -4.8025 0.0340 N 0 0 0.8110 -3.9034 -0.6627 C 0 0 -0.5626 -4.3894 1.1666 C 0 0 1.0180 -2.5993 -0.3981 N 0 0 -0.4115 -3.0426 1.5313 C 0 0 0.3703 -2.2342 0.7190 C 0 0 -0.9107 -2.3237 2.5910 N 0 0 -0.4465 -1.1035 2.4258 C 0 0 0.3283 -0.9962 1.3016 N 0 0 -1.3232 -5.2703 1.9124 N 0 0 -3.0301 0.1180 -1.4938 P 0 0 -2.2814 0.5465 -2.8569 O 0 0 -0.7249 0.8276 -3.1841 P 0 0 -0.2805 1.8656 -2.0328 O 0 0 -0.5019 3.4578 -1.8900 P 0 0 0.7648 2.4580 1.3933 C 0 0 1 0 0 0 0.0581 1.2937 0.9341 O 0 0 1.9553 1.9302 2.1813 C 0 0 2 0 0 0 0.9814 0.2033 0.8108 C 0 0 1 0 0 0 2.2504 0.5692 1.5779 C 0 0 1 0 0 0 1.1470 3.3014 0.1785 C 0 0 -0.0517 3.8319 -0.3833 O 0 0 0.6609 4.0888 -2.8206 O 0 0 -1.8852 3.9225 -2.2448 O 0 0 0.0019 -0.5494 -2.7514 O 0 0 -0.4466 1.2691 -4.5904 O 0 0 -2.4896 -1.3676 -1.1615 O 0 0 -2.8684 1.0933 -0.3634 O 0 0 -4.5666 -0.1269 -1.9293 O 0 0 3.3564 0.6429 0.6843 O 0 0 1.5325 1.7493 3.5330 O 0 0 1.2971 -4.2867 -1.5534 H 0 0 -0.6402 -0.2663 3.0825 H 0 0 -1.4086 -6.2327 1.6154 H 0 0 -1.7969 -4.9608 2.7503 H 0 0 0.0691 3.0208 2.0264 H 0 0 2.8037 2.6214 2.1810 H 0 0 1.1777 0.0587 -0.2571 H 0 0 2.5118 -0.1784 2.3345 H 0 0 1.6826 2.7200 -0.5763 H 0 0 1.7738 4.1472 0.4763 H 0 0 1.5934 3.8283 -2.6649 H 0 0 0.9588 -0.6593 -2.9358 H 0 0 -2.5755 -2.0680 -1.8425 H 0 0 -4.7594 -0.7626 -2.6508 H 0 0 3.1637 1.3095 0.0053 H 0 0 2.2895 1.3936 4.0291 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 36 > 2.10422 > -13.22921 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1529 -5.3757 1.8624 N 0 0 0.4784 -4.6453 0.9127 C 0 0 -0.8442 -4.7214 2.8401 C 0 0 0.5319 -3.3063 0.7768 N 0 0 -0.8513 -3.3187 2.7894 C 0 0 -0.1605 -2.7032 1.7556 C 0 0 -1.4366 -2.3801 3.6053 N 0 0 -1.1084 -1.2185 3.0810 C 0 0 -0.3401 -1.3611 1.9562 N 0 0 -1.5031 -5.4232 3.8320 N 0 0 -1.4953 -0.2159 -3.2393 P 0 0 -0.0182 0.4029 -3.0424 O 0 0 0.7733 1.5311 -3.8851 P 0 0 -0.0272 2.9016 -3.5982 O 0 0 -0.3369 3.7358 -2.2523 P 0 0 -0.2701 1.9932 1.2250 C 0 0 1 0 0 0 -0.8269 0.6979 0.9346 O 0 0 1.2408 1.8148 1.2006 C 0 0 2 0 0 0 0.1981 -0.2932 1.1362 C 0 0 1 0 0 0 1.3890 0.4180 1.7642 C 0 0 1 0 0 0 -0.7976 3.0136 0.2259 C 0 0 -0.4364 2.6191 -1.0910 O 0 0 1.0595 4.4907 -1.9426 O 0 0 -1.5219 4.6519 -2.3579 O 0 0 2.1595 1.7002 -3.0716 O 0 0 0.9473 1.2048 -5.3400 O 0 0 -2.5069 1.0145 -2.9692 O 0 0 -1.7164 -0.9247 -4.5436 O 0 0 -1.6984 -1.1512 -1.9365 O 0 0 2.6189 -0.1752 1.3864 O 0 0 1.8791 2.7832 2.0114 O 0 0 1.0122 -5.2171 0.1613 H 0 0 -1.3953 -0.2516 3.4716 H 0 0 -1.4718 -6.4337 3.8344 H 0 0 -2.0118 -4.9380 4.5586 H 0 0 -0.6078 2.2820 2.2285 H 0 0 1.6585 1.8800 0.1901 H 0 0 0.4452 -0.7147 0.1550 H 0 0 1.3481 0.4312 2.8597 H 0 0 -0.3944 4.0083 0.4426 H 0 0 -1.8907 3.0554 0.2662 H 0 0 1.8830 3.9637 -1.8717 H 0 0 2.1267 1.8562 -2.1046 H 0 0 -2.6563 1.6706 -3.6828 H 0 0 -1.6153 -0.7474 -1.0469 H 0 0 2.6676 -0.1858 0.4154 H 0 0 2.8213 2.5471 2.0593 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 37 > 2.14352 > -13.18991 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8199 -5.0979 4.8814 N 0 0 0.2647 -4.8893 4.0979 C 0 0 -1.8372 -4.1892 4.8464 C 0 0 0.5062 -3.8742 3.2457 N 0 0 -1.6833 -3.0889 3.9888 C 0 0 -0.5180 -3.0067 3.2407 C 0 0 -2.4998 -2.0142 3.7300 N 0 0 -1.8448 -1.2911 2.8466 C 0 0 -0.6433 -1.8553 2.5096 N 0 0 -2.9643 -4.3566 5.6287 N 0 0 0.9921 0.8894 -5.5810 P 0 0 0.3322 1.7435 -4.3837 O 0 0 -0.3054 3.2245 -4.3525 P 0 0 -0.6691 3.4825 -2.8018 O 0 0 -1.7149 2.7432 -1.8183 P 0 0 0.1704 0.6912 0.4136 C 0 0 1 0 0 0 -0.3393 -0.6524 0.5038 O 0 0 1.5320 0.6529 1.0834 C 0 0 2 0 0 0 0.3408 -1.3238 1.5828 C 0 0 1 0 0 0 1.2765 -0.3067 2.2256 C 0 0 1 0 0 0 0.2313 1.1241 -1.0438 C 0 0 -1.0952 1.2757 -1.5409 O 0 0 -1.5401 3.5348 -0.4184 O 0 0 -3.1261 2.7258 -2.3322 O 0 0 0.9649 4.1929 -4.6021 O 0 0 -1.4455 3.4366 -5.3053 O 0 0 1.5000 -0.4739 -4.8786 O 0 0 0.1064 0.6809 -6.7747 O 0 0 2.3679 1.6744 -5.9054 O 0 0 2.4747 -0.9075 2.6852 O 0 0 1.9096 1.9359 1.5441 O 0 0 1.0425 -5.6421 4.1667 H 0 0 -2.1913 -0.3579 2.4238 H 0 0 -3.0375 -5.1624 6.2347 H 0 0 -3.7161 -3.6812 5.6008 H 0 0 -0.5238 1.3391 0.9634 H 0 0 2.3122 0.2762 0.4109 H 0 0 0.8796 -2.1749 1.1504 H 0 0 0.8184 0.2105 3.0772 H 0 0 0.7171 0.3584 -1.6573 H 0 0 0.7869 2.0604 -1.1559 H 0 0 -0.6444 3.6350 -0.0320 H 0 0 1.7444 4.1108 -4.0125 H 0 0 0.8474 -1.1813 -4.6893 H 0 0 3.0034 1.8354 -5.1759 H 0 0 2.8925 -1.3660 1.9364 H 0 0 2.7230 1.8294 2.0663 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 38 > 2.14447 > -13.18896 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9525 -5.2999 4.4300 N 0 0 -2.2492 -5.1052 3.1233 C 0 0 -1.2806 -4.3209 5.1025 C 0 0 -1.9708 -4.0411 2.3458 N 0 0 -0.9418 -3.1660 4.3804 C 0 0 -1.3133 -3.1031 3.0451 C 0 0 -0.2770 -2.0214 4.7510 N 0 0 -0.2435 -1.2783 3.6655 C 0 0 -0.8646 -1.8864 2.6069 N 0 0 -0.9541 -4.4741 6.4368 N 0 0 1.9741 1.4719 -4.8112 P 0 0 1.3209 2.5305 -3.7803 O 0 0 0.7720 4.0287 -4.0276 P 0 0 0.3194 4.5544 -2.5707 O 0 0 -0.8672 4.0630 -1.5931 P 0 0 -0.4592 0.7859 0.5113 C 0 0 1 0 0 0 -1.3527 0.0402 1.3530 O 0 0 0.1665 -0.2214 -0.4419 C 0 0 2 0 0 0 -1.0062 -1.3542 1.2645 C 0 0 1 0 0 0 0.2710 -1.4478 0.4395 C 0 0 1 0 0 0 -1.2305 1.8974 -0.1833 C 0 0 -0.3625 2.6359 -1.0276 O 0 0 -0.7280 5.0504 -0.3195 O 0 0 -2.2286 4.0542 -2.2262 O 0 0 2.1144 4.8777 -4.3293 O 0 0 -0.2844 4.1422 -5.0880 O 0 0 0.7333 1.0453 -5.7545 O 0 0 3.1942 1.9573 -5.5364 O 0 0 2.2098 0.1602 -3.8966 O 0 0 0.3208 -2.6412 -0.3229 O 0 0 1.4384 0.2133 -0.8841 O 0 0 -2.7829 -5.9161 2.6394 H 0 0 0.2145 -0.3014 3.5896 H 0 0 -1.2165 -5.3215 6.9213 H 0 0 -0.4553 -3.7481 6.9329 H 0 0 0.3172 1.2344 1.1451 H 0 0 -0.4658 -0.4083 -1.3181 H 0 0 -1.8466 -1.8705 0.7865 H 0 0 1.1772 -1.4105 1.0554 H 0 0 -1.6801 2.5618 0.5635 H 0 0 -2.0510 1.4866 -0.7825 H 0 0 0.1392 5.1178 0.1338 H 0 0 2.8471 4.8504 -3.6778 H 0 0 0.4447 1.6584 -6.4635 H 0 0 2.6865 -0.6060 -4.2809 H 0 0 -0.4746 -2.6802 -0.8807 H 0 0 1.8272 -0.5089 -1.4066 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 39 > 2.18381 > -13.14962 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7941 -4.9136 3.9513 N 0 0 -3.0182 -4.5404 2.6691 C 0 0 -1.9179 -4.1855 4.7026 C 0 0 -2.4843 -3.5092 1.9867 N 0 0 -1.3037 -3.0866 4.0825 C 0 0 -1.6319 -2.8204 2.7612 C 0 0 -0.3890 -2.1715 4.5465 N 0 0 -0.1625 -1.3677 3.5292 C 0 0 -0.8989 -1.7133 2.4276 N 0 0 -1.6552 -4.5285 6.0155 N 0 0 3.2411 2.4297 -3.8971 P 0 0 1.8192 2.7042 -4.6072 O 0 0 0.3213 2.2899 -4.1747 P 0 0 -0.0376 3.2626 -2.9377 O 0 0 -1.3485 3.3348 -1.9963 P 0 0 0.3020 0.8600 0.5421 C 0 0 1 0 0 0 -0.7971 0.3681 1.3294 O 0 0 0.5485 -0.1965 -0.5219 C 0 0 2 0 0 0 -0.8897 -1.0566 1.1336 C 0 0 1 0 0 0 0.2895 -1.4670 0.2590 C 0 0 1 0 0 0 -0.0210 2.2453 0.0015 C 0 0 -1.1393 2.1863 -0.8773 O 0 0 -1.1631 4.7275 -1.1942 O 0 0 -2.6452 3.2354 -2.7476 O 0 0 -0.5882 2.8680 -5.3801 O 0 0 0.1321 0.8258 -3.9070 O 0 0 3.1935 3.2665 -2.5166 O 0 0 3.5951 0.9804 -3.7318 O 0 0 4.2886 3.2649 -4.8023 O 0 0 -0.0358 -2.5522 -0.5918 O 0 0 1.8741 -0.1288 -1.0096 O 0 0 -3.7228 -5.1553 2.1197 H 0 0 0.5197 -0.5285 3.5355 H 0 0 -2.1186 -5.3283 6.4245 H 0 0 -1.0042 -3.9899 6.5707 H 0 0 1.1709 0.9461 1.2077 H 0 0 -0.1418 -0.1121 -1.3677 H 0 0 -1.8539 -1.2574 0.6521 H 0 0 1.1717 -1.7552 0.8428 H 0 0 0.8446 2.6552 -0.5263 H 0 0 -0.2854 2.9174 0.8242 H 0 0 -0.3269 4.8954 -0.7104 H 0 0 -0.5156 3.8175 -5.6145 H 0 0 2.7453 2.8712 -1.7396 H 0 0 4.1309 4.2220 -4.9475 H 0 0 -0.8124 -2.3032 -1.1212 H 0 0 2.0075 -0.8926 -1.5966 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 40 > 2.19851 > -13.13492 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5412 -4.9808 1.3722 N 0 0 1.6505 -4.2125 1.2583 C 0 0 -0.6700 -4.3677 1.5108 C 0 0 1.7486 -2.8690 1.2616 N 0 0 -0.6778 -2.9639 1.5257 C 0 0 0.5377 -2.3061 1.3990 C 0 0 -1.7064 -2.0601 1.6440 N 0 0 -1.1312 -0.8778 1.5911 C 0 0 0.2276 -0.9730 1.4414 N 0 0 -1.8305 -5.1096 1.6271 N 0 0 -1.3314 -0.8054 -3.0141 P 0 0 -1.8015 0.2998 -1.9401 O 0 0 -2.5075 1.7427 -2.0952 P 0 0 -1.3974 2.6587 -2.8309 O 0 0 0.0588 3.1603 -2.3390 P 0 0 0.6216 2.3968 1.1412 C 0 0 1 0 0 0 0.5906 1.1268 0.4659 O 0 0 1.6731 2.2561 2.2256 C 0 0 2 0 0 0 1.1630 0.1305 1.3301 C 0 0 1 0 0 0 1.4713 0.8163 2.6557 C 0 0 1 0 0 0 0.9195 3.5000 0.1356 C 0 0 -0.1636 3.5515 -0.7866 O 0 0 0.9293 1.7977 -2.3095 O 0 0 0.6523 4.2520 -3.1818 O 0 0 -3.6166 1.5011 -3.2466 O 0 0 -3.0506 2.3059 -0.8146 O 0 0 -2.7017 -1.4489 -3.5779 O 0 0 -0.3952 -0.3107 -4.0774 O 0 0 -0.7232 -1.9878 -2.0940 O 0 0 2.6346 0.2840 3.2652 O 0 0 1.4373 3.1622 3.2862 O 0 0 2.5844 -4.7542 1.1503 H 0 0 -1.6457 0.0718 1.6549 H 0 0 -1.7831 -6.1192 1.6097 H 0 0 -2.7271 -4.6524 1.7228 H 0 0 -0.3751 2.5596 1.5715 H 0 0 2.6864 2.4227 1.8399 H 0 0 2.0676 -0.2474 0.8402 H 0 0 0.6502 0.7331 3.3776 H 0 0 1.8576 3.3162 -0.3988 H 0 0 0.9869 4.4725 0.6321 H 0 0 0.5970 1.0325 -1.7938 H 0 0 -4.2730 2.2071 -3.4256 H 0 0 -3.2137 -0.9550 -4.2530 H 0 0 -1.2864 -2.3742 -1.3902 H 0 0 3.3737 0.3696 2.6391 H 0 0 2.0840 2.9655 3.9854 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 41 > 2.20586 > -13.12757 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3445 -5.2323 2.9389 N 0 0 1.3679 -4.3486 3.0107 C 0 0 -0.8694 -4.7940 2.4964 C 0 0 1.3736 -3.0385 2.6978 N 0 0 -0.9711 -3.4390 2.1440 C 0 0 0.1632 -2.6495 2.2678 C 0 0 -2.0290 -2.6952 1.6778 N 0 0 -1.5502 -1.4789 1.5241 C 0 0 -0.2241 -1.4019 1.8592 N 0 0 -1.9440 -5.6588 2.4067 N 0 0 -1.4278 -0.5417 -2.8113 P 0 0 -0.3876 0.3226 -3.6939 O 0 0 -0.6260 1.5257 -4.7420 P 0 0 -0.5634 2.8811 -3.8740 O 0 0 0.3850 3.4251 -2.6898 P 0 0 0.0543 1.8511 0.8837 C 0 0 1 0 0 0 0.3601 0.4785 0.5764 O 0 0 0.6126 2.0934 2.2746 C 0 0 2 0 0 0 0.6140 -0.2187 1.8099 C 0 0 1 0 0 0 0.3449 0.7625 2.9440 C 0 0 1 0 0 0 0.6656 2.7566 -0.1738 C 0 0 -0.0185 2.5370 -1.4022 O 0 0 1.8613 2.8887 -3.0745 O 0 0 0.3040 4.9086 -2.4701 O 0 0 0.7440 1.5577 -5.6007 O 0 0 -1.8628 1.3832 -5.5817 O 0 0 -2.0922 0.5371 -1.8100 O 0 0 -2.4035 -1.3587 -3.6058 O 0 0 -0.4607 -1.4059 -1.8465 O 0 0 1.2085 0.5437 4.0460 O 0 0 -0.0662 3.1544 2.9183 O 0 0 2.3091 -4.7515 3.3689 H 0 0 -2.1135 -0.6244 1.1745 H 0 0 -1.8313 -6.6274 2.6743 H 0 0 -2.8418 -5.3324 2.0756 H 0 0 -1.0386 1.9530 0.8673 H 0 0 1.6850 2.3226 2.2542 H 0 0 1.6588 -0.5489 1.7882 H 0 0 -0.6852 0.7101 3.3160 H 0 0 1.7247 2.5245 -0.3244 H 0 0 0.5593 3.8088 0.1073 H 0 0 2.0104 1.9218 -3.1430 H 0 0 1.6027 1.6480 -5.1372 H 0 0 -2.7885 1.1369 -2.1523 H 0 0 -0.8543 -2.1129 -1.2922 H 0 0 2.1261 0.5973 3.7292 H 0 0 0.2489 3.1863 3.8378 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 42 > 2.2236 > -13.10983 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9349 -4.5972 0.9978 N 0 0 -0.8633 -3.3709 0.4280 C 0 0 -0.3968 -4.7756 2.2391 C 0 0 -0.3146 -2.2441 0.9208 N 0 0 0.1995 -3.6579 2.8441 C 0 0 0.2033 -2.4619 2.1398 C 0 0 0.8142 -3.5033 4.0638 N 0 0 1.1849 -2.2414 4.1015 C 0 0 0.8432 -1.5693 2.9573 N 0 0 -0.4431 -6.0092 2.8615 N 0 0 -3.0805 1.5340 -3.2623 P 0 0 -1.7450 1.3019 -4.1361 O 0 0 -0.3703 0.5172 -3.8246 P 0 0 0.2577 1.2699 -2.5448 O 0 0 0.9342 2.7264 -2.3890 P 0 0 0.9995 0.9939 0.6824 C 0 0 1 0 0 0 1.7014 -0.0445 1.3859 O 0 0 0.2668 1.8041 1.7418 C 0 0 2 0 0 0 1.1273 -0.1702 2.7000 C 0 0 1 0 0 0 -0.1021 0.7285 2.7420 C 0 0 1 0 0 0 1.9878 1.8032 -0.1464 C 0 0 1.3249 2.8570 -0.8263 O 0 0 2.3523 2.5769 -3.1522 O 0 0 0.0883 3.8565 -2.9024 O 0 0 -0.8614 -0.9005 -3.2220 O 0 0 0.5607 0.4013 -4.9963 O 0 0 -3.9328 2.6237 -4.0970 O 0 0 -3.8394 0.2846 -2.9207 O 0 0 -2.5717 2.3684 -1.9744 O 0 0 -0.3199 1.2653 4.0350 O 0 0 -0.8796 2.4365 1.2046 O 0 0 -1.3075 -3.2871 -0.5580 H 0 0 1.7001 -1.7639 4.9239 H 0 0 -0.8791 -6.7908 2.3915 H 0 0 -0.0391 -6.1400 3.7792 H 0 0 0.2725 0.5198 0.0114 H 0 0 0.9098 2.5686 2.1940 H 0 0 1.8894 0.1479 3.4220 H 0 0 -1.0202 0.2116 2.4402 H 0 0 2.5144 1.1505 -0.8503 H 0 0 2.7582 2.2421 0.4970 H 0 0 2.9585 1.8456 -2.9096 H 0 0 -1.4629 -0.9039 -2.4472 H 0 0 -4.4597 2.3247 -4.8685 H 0 0 -2.0832 3.2070 -2.1162 H 0 0 0.4859 1.7343 4.3107 H 0 0 -1.3636 2.8386 1.9461 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 43 > 2.22364 > -13.10979 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3823 -2.9688 1.4538 N 0 0 -2.3247 -1.6355 1.6810 C 0 0 -1.2489 -3.6147 1.0542 C 0 0 -1.2683 -0.8079 1.5712 N 0 0 -0.0901 -2.8380 0.9011 C 0 0 -0.1773 -1.4804 1.1739 C 0 0 1.1854 -3.1728 0.5147 N 0 0 1.8637 -2.0465 0.5630 C 0 0 1.0840 -0.9930 0.9620 N 0 0 -1.2578 -4.9748 0.8085 N 0 0 -1.0454 -2.0310 -2.8619 P 0 0 -1.2660 -0.5768 -2.1987 O 0 0 -0.8368 0.8908 -2.7152 P 0 0 -1.1345 1.8682 -1.4677 O 0 0 -1.2344 3.4762 -1.3781 P 0 0 0.3135 2.3073 1.5319 C 0 0 1 0 0 0 0.6257 1.2820 0.5710 O 0 0 1.4171 2.2350 2.5765 C 0 0 2 0 0 0 1.5602 0.3627 1.1610 C 0 0 1 0 0 0 1.7013 0.7501 2.6262 C 0 0 1 0 0 0 0.2537 3.6624 0.8389 C 0 0 -0.9919 3.8442 0.1754 O 0 0 0.0798 3.9935 -2.1658 O 0 0 -2.5199 4.0174 -1.9374 O 0 0 0.7779 0.8222 -2.7606 O 0 0 -1.4798 1.3082 -4.0058 O 0 0 -1.7149 -1.9274 -4.3286 O 0 0 0.3735 -2.5197 -2.8588 O 0 0 -2.0768 -2.9787 -2.0558 O 0 0 3.0003 0.4782 3.1223 O 0 0 0.9684 2.7280 3.8247 O 0 0 -3.2546 -1.1740 1.9950 H 0 0 2.9138 -1.9364 0.3285 H 0 0 -2.1146 -5.4982 0.9255 H 0 0 -0.4176 -5.4504 0.5086 H 0 0 -0.6653 2.0688 1.9665 H 0 0 2.3065 2.8020 2.2758 H 0 0 2.5072 0.4615 0.6168 H 0 0 0.9839 0.2359 3.2761 H 0 0 1.0813 3.7865 0.1359 H 0 0 0.3223 4.4654 1.5798 H 0 0 0.9555 3.6047 -1.9585 H 0 0 1.2619 0.5515 -1.9516 H 0 0 -1.2134 -1.4890 -5.0486 H 0 0 -3.0238 -2.7262 -2.0203 H 0 0 3.6448 0.9421 2.5614 H 0 0 1.6685 2.5511 4.4760 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 44 > 2.28685 > -13.04658 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.5980 -4.8760 4.1217 N 0 0 -2.8986 -4.4546 2.8705 C 0 0 -1.7187 -4.1445 4.8660 C 0 0 -2.4425 -3.3702 2.2146 N 0 0 -1.1825 -2.9915 4.2720 C 0 0 -1.5846 -2.6796 2.9815 C 0 0 -0.2857 -2.0592 4.7364 N 0 0 -0.1424 -1.2003 3.7495 C 0 0 -0.9158 -1.5269 2.6677 N 0 0 -1.3786 -4.5351 6.1475 N 0 0 3.1222 1.8232 -5.1208 P 0 0 1.9158 1.9541 -4.0594 O 0 0 0.6132 2.9059 -4.0411 P 0 0 -0.0776 2.6025 -2.6181 O 0 0 -1.3805 3.2149 -1.8915 P 0 0 0.1158 1.1655 0.8609 C 0 0 1 0 0 0 -0.9379 0.6043 1.6637 O 0 0 0.3404 0.1705 -0.2662 C 0 0 2 0 0 0 -0.9935 -0.8126 1.4065 C 0 0 1 0 0 0 0.1523 -1.1442 0.4582 C 0 0 1 0 0 0 -0.2596 2.5718 0.4129 C 0 0 -1.4090 2.5324 -0.4260 O 0 0 -0.9859 4.7583 -1.6117 O 0 0 -2.6531 3.0440 -2.6703 O 0 0 1.2287 4.3895 -3.8592 O 0 0 -0.2949 2.7464 -5.2253 O 0 0 2.4373 1.2356 -6.4606 O 0 0 3.9234 3.0753 -5.3282 O 0 0 3.9823 0.5724 -4.5640 O 0 0 -0.2021 -2.1717 -0.4504 O 0 0 1.6399 0.2994 -0.8095 O 0 0 -3.6012 -5.0749 2.3246 H 0 0 0.5040 -0.3333 3.7645 H 0 0 -1.7859 -5.3732 6.5394 H 0 0 -0.7258 -3.9924 6.6965 H 0 0 1.0092 1.2364 1.4950 H 0 0 -0.3904 0.2727 -1.0763 H 0 0 -1.9726 -1.0263 0.9619 H 0 0 1.0714 -1.4452 0.9752 H 0 0 0.5828 3.0391 -0.1069 H 0 0 -0.5169 3.1892 1.2793 H 0 0 -0.1567 4.9651 -1.1310 H 0 0 1.8319 4.5621 -3.1053 H 0 0 1.9412 1.8463 -7.0463 H 0 0 3.5293 -0.2847 -4.4153 H 0 0 -0.3998 -2.9676 0.0723 H 0 0 1.7677 -0.4345 -1.4346 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 45 > 2.28709 > -13.04634 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2335 -5.0938 0.8487 N 0 0 1.1582 -4.2436 0.3429 C 0 0 -0.7780 -4.5845 1.6099 C 0 0 1.2386 -2.9064 0.4823 N 0 0 -0.7872 -3.1959 1.8150 C 0 0 0.2267 -2.4472 1.2348 C 0 0 -1.6481 -2.3834 2.5136 N 0 0 -1.1708 -1.1667 2.3604 C 0 0 -0.0371 -1.1523 1.5917 N 0 0 -1.7448 -5.4125 2.1489 N 0 0 -1.3087 -1.1767 -2.6781 P 0 0 -1.8958 0.2386 -3.1828 O 0 0 -1.9026 1.7010 -2.4991 P 0 0 -0.3614 2.1726 -2.5277 O 0 0 0.3766 3.5446 -2.1105 P 0 0 0.1341 2.2607 1.4366 C 0 0 1 0 0 0 -0.1637 1.0335 0.7463 O 0 0 1.5366 2.0882 2.0000 C 0 0 2 0 0 0 0.7376 0.0154 1.2199 C 0 0 1 0 0 0 1.5309 0.6201 2.3712 C 0 0 1 0 0 0 -0.0316 3.4390 0.4866 C 0 0 0.8852 3.3243 -0.5936 O 0 0 1.7541 3.4788 -2.9577 O 0 0 -0.4226 4.7935 -2.3471 O 0 0 -2.5999 2.6293 -3.6246 O 0 0 -2.5704 1.7533 -1.1566 O 0 0 -1.9609 -1.4036 -1.2186 O 0 0 -1.5134 -2.3169 -3.6326 O 0 0 0.2433 -0.8613 -2.3538 O 0 0 2.8424 0.0891 2.4453 O 0 0 1.7364 2.9184 3.1282 O 0 0 1.9381 -4.7031 -0.2547 H 0 0 -1.6008 -0.2674 2.7798 H 0 0 -1.7024 -6.4082 1.9790 H 0 0 -2.4926 -5.0327 2.7135 H 0 0 -0.5955 2.3681 2.2496 H 0 0 2.3188 2.3066 1.2640 H 0 0 1.3867 -0.2637 0.3825 H 0 0 1.0545 0.4647 3.3462 H 0 0 0.1699 4.3827 1.0028 H 0 0 -1.0539 3.4724 0.0997 H 0 0 2.3315 2.6919 -2.8607 H 0 0 -2.2292 2.6313 -4.5326 H 0 0 -2.8797 -1.7410 -1.1555 H 0 0 0.4576 -0.1209 -1.7479 H 0 0 3.2785 0.2316 1.5881 H 0 0 2.5944 2.6780 3.5178 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 46 > 2.3185 > -13.01493 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4637 -5.2922 2.1477 N 0 0 -1.1059 -4.6711 0.9988 C 0 0 -1.5866 -4.5475 3.2847 C 0 0 -0.8408 -3.3665 0.7940 N 0 0 -1.3299 -3.1717 3.1788 C 0 0 -0.9752 -2.6717 1.9344 C 0 0 -1.3584 -2.1642 4.1134 N 0 0 -1.0257 -1.0752 3.4535 C 0 0 -0.7930 -1.3288 2.1280 N 0 0 -1.9474 -5.1367 4.4817 N 0 0 1.9900 0.3923 -3.8469 P 0 0 0.9380 1.5793 -3.5594 O 0 0 -0.6700 1.6478 -3.6634 P 0 0 -1.0458 3.1564 -3.2235 O 0 0 -0.7608 3.9505 -1.8453 P 0 0 -0.1522 1.9451 1.3406 C 0 0 1 0 0 0 -1.1069 0.8673 1.3399 O 0 0 1.0927 1.3949 0.6595 C 0 0 2 0 0 0 -0.3988 -0.3670 1.1159 C 0 0 1 0 0 0 1.0883 -0.0390 1.1435 C 0 0 1 0 0 0 -0.7574 3.1677 0.6635 C 0 0 -1.0511 2.8586 -0.6924 O 0 0 0.8487 4.1160 -1.8372 O 0 0 -1.5171 5.2395 -1.7051 O 0 0 -0.9540 1.6398 -5.2545 O 0 0 -1.3926 0.5784 -2.8967 O 0 0 1.6671 -0.1046 -5.3496 O 0 0 3.4266 0.7576 -3.6105 O 0 0 1.4618 -0.8284 -2.9276 O 0 0 1.8342 -0.8872 0.2887 O 0 0 2.2508 2.0924 1.0753 O 0 0 -1.0223 -5.3117 0.1276 H 0 0 -0.9376 -0.0863 3.8826 H 0 0 -2.1223 -6.1319 4.5166 H 0 0 -2.0359 -4.5852 5.3245 H 0 0 0.0591 2.1978 2.3876 H 0 0 1.0342 1.4379 -0.4337 H 0 0 -0.7199 -0.7563 0.1425 H 0 0 1.5213 -0.1147 2.1479 H 0 0 -0.0696 4.0175 0.7208 H 0 0 -1.7002 3.4447 1.1454 H 0 0 1.4080 3.3179 -1.9472 H 0 0 -0.5176 2.3146 -5.8166 H 0 0 2.0172 0.4129 -6.1056 H 0 0 0.5352 -1.1333 -3.0310 H 0 0 1.4625 -0.8213 -0.6073 H 0 0 3.0201 1.6218 0.7113 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 47 > 2.36896 > -12.96447 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1141 -5.2276 3.6732 N 0 0 0.9484 -4.4019 3.8224 C 0 0 -1.2247 -4.7588 3.0337 C 0 0 1.0869 -3.1259 3.4138 N 0 0 -1.1839 -3.4349 2.5690 C 0 0 -0.0239 -2.7058 2.7884 C 0 0 -2.1150 -2.6722 1.9056 N 0 0 -1.5362 -1.5038 1.7267 C 0 0 -0.2640 -1.4772 2.2331 N 0 0 -2.3345 -5.5645 2.8606 N 0 0 -2.8890 1.0870 -4.8728 P 0 0 -1.5780 1.8181 -5.4607 O 0 0 -0.0271 1.8458 -5.0140 P 0 0 -0.0868 2.1967 -3.4406 O 0 0 1.0754 2.3140 -2.3261 P 0 0 0.2605 1.7614 1.3104 C 0 0 1 0 0 0 0.4836 0.3762 0.9861 O 0 0 0.8094 1.9443 2.7139 C 0 0 2 0 0 0 0.6586 -0.3564 2.2139 C 0 0 1 0 0 0 0.4349 0.6260 3.3568 C 0 0 1 0 0 0 0.9458 2.6405 0.2759 C 0 0 0.2418 2.5158 -0.9562 O 0 0 1.6336 0.8000 -2.2167 O 0 0 2.1153 3.3564 -2.6148 O 0 0 0.4043 0.2882 -5.0435 O 0 0 0.8400 2.7521 -5.8372 O 0 0 -2.9835 1.5536 -3.3291 O 0 0 -4.1431 1.3237 -5.6637 O 0 0 -2.4664 -0.4699 -4.7667 O 0 0 1.2565 0.3334 4.4738 O 0 0 0.1961 3.0420 3.3619 O 0 0 1.8018 -4.8267 4.3398 H 0 0 -1.9895 -0.6502 1.2413 H 0 0 -2.3241 -6.5119 3.2138 H 0 0 -3.1566 -5.2159 2.3865 H 0 0 -0.8233 1.9341 1.2799 H 0 0 1.8954 2.0964 2.7158 H 0 0 1.6755 -0.7661 2.2080 H 0 0 -0.6049 0.6406 3.7049 H 0 0 1.9900 2.3392 0.1385 H 0 0 0.9163 3.6937 0.5710 H 0 0 2.4128 0.6207 -1.6488 H 0 0 1.3468 0.0551 -4.9041 H 0 0 -3.3697 2.4311 -3.1222 H 0 0 -1.6662 -0.7090 -4.2524 H 0 0 2.1825 0.3270 4.1773 H 0 0 0.4898 3.0335 4.2888 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 48 > 2.3987 > -12.93473 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4926 -5.1787 3.5557 N 0 0 1.4184 -4.2153 3.7756 C 0 0 -0.5843 -4.8859 2.7706 C 0 0 1.4432 -2.9499 3.3143 N 0 0 -0.6547 -3.5889 2.2395 C 0 0 0.3700 -2.7053 2.5463 C 0 0 -1.5893 -2.9844 1.4336 N 0 0 -1.1452 -1.7587 1.2553 C 0 0 0.0438 -1.5433 1.8999 N 0 0 -1.5572 -5.8346 2.5184 N 0 0 -2.2222 0.4337 -2.7408 P 0 0 -1.9652 1.8746 -3.4122 O 0 0 -1.0137 2.4147 -4.5946 P 0 0 0.4925 2.1870 -4.0601 O 0 0 1.2749 2.8273 -2.8012 P 0 0 0.2770 1.6655 0.7930 C 0 0 1 0 0 0 0.7302 0.3092 0.6219 O 0 0 0.5809 2.0171 2.2378 C 0 0 2 0 0 0 0.8097 -0.3105 1.9196 C 0 0 1 0 0 0 0.2925 0.7034 2.9329 C 0 0 1 0 0 0 0.9830 2.5636 -0.2099 C 0 0 0.5167 2.2230 -1.5100 O 0 0 2.6933 2.0503 -2.8185 O 0 0 1.3843 4.3241 -2.8331 O 0 0 -1.1601 1.3132 -5.7682 O 0 0 -1.3020 3.8222 -5.0302 O 0 0 -0.7792 -0.2905 -2.6958 O 0 0 -2.9308 0.4824 -1.4181 O 0 0 -3.0233 -0.3943 -3.8749 O 0 0 0.9717 0.6038 4.1726 O 0 0 -0.2621 3.0555 2.6979 O 0 0 2.2512 -4.5030 4.4081 H 0 0 -1.6411 -0.9929 0.6755 H 0 0 -1.4717 -6.7578 2.9214 H 0 0 -2.3543 -5.6144 1.9368 H 0 0 -0.8033 1.6759 0.5977 H 0 0 1.6247 2.3231 2.3774 H 0 0 1.8594 -0.5748 2.0920 H 0 0 -0.7798 0.5928 3.1334 H 0 0 2.0671 2.4130 -0.1736 H 0 0 0.7551 3.6177 -0.0246 H 0 0 2.6953 1.0695 -2.8158 H 0 0 -0.9097 0.3839 -5.5806 H 0 0 -0.1578 -0.0623 -1.9718 H 0 0 -2.6328 -0.4874 -4.7691 H 0 0 1.9240 0.7105 4.0078 H 0 0 -0.1076 3.1540 3.6530 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 49 > 2.40568 > -12.92775 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9930 -5.0530 4.7174 N 0 0 -2.6987 -4.6831 3.6225 C 0 0 -0.8475 -4.3753 5.0184 C 0 0 -2.4327 -3.6995 2.7415 N 0 0 -0.4792 -3.3281 4.1591 C 0 0 -1.3019 -3.0582 3.0750 C 0 0 0.5937 -2.4689 4.1763 N 0 0 0.4281 -1.6930 3.1261 C 0 0 -0.7101 -2.0048 2.4311 N 0 0 -0.0926 -4.7168 6.1248 N 0 0 2.6757 2.1363 -3.6474 P 0 0 1.1753 2.0322 -4.2303 O 0 0 0.0985 3.1602 -4.6452 P 0 0 -0.1187 4.0487 -3.3158 O 0 0 -1.0260 3.7860 -2.0066 P 0 0 -0.4112 0.5771 0.1796 C 0 0 1 0 0 0 -1.0353 0.0685 1.3700 O 0 0 -0.5516 -0.5124 -0.8745 C 0 0 2 0 0 0 -1.1962 -1.3551 1.2286 C 0 0 1 0 0 0 -0.4443 -1.7647 -0.0306 C 0 0 1 0 0 0 -1.0661 1.8938 -0.2094 C 0 0 -0.4589 2.4071 -1.3837 O 0 0 -0.5152 4.9188 -0.9716 O 0 0 -2.5044 3.8050 -2.2687 O 0 0 0.9321 4.1437 -5.6212 O 0 0 -1.1665 2.6225 -5.2486 O 0 0 3.1355 0.6045 -3.4194 O 0 0 3.6260 2.9476 -4.4794 O 0 0 2.4771 2.6908 -2.1420 O 0 0 -1.0432 -2.8808 -0.6652 O 0 0 0.4840 -0.4360 -1.8356 O 0 0 -3.5990 -5.2568 3.4309 H 0 0 1.0956 -0.8974 2.8240 H 0 0 -0.3923 -5.4775 6.7191 H 0 0 0.7568 -4.2143 6.3444 H 0 0 0.6501 0.7558 0.3964 H 0 0 -1.5158 -0.4611 -1.3942 H 0 0 -2.2710 -1.5564 1.1509 H 0 0 0.6049 -2.0158 0.1645 H 0 0 -0.9610 2.6207 0.6037 H 0 0 -2.1397 1.7546 -0.3802 H 0 0 0.4433 4.9803 -0.7727 H 0 0 1.7689 4.5380 -5.2950 H 0 0 3.4498 0.0850 -4.1897 H 0 0 1.8859 2.2003 -1.5320 H 0 0 -1.9732 -2.6647 -0.8488 H 0 0 0.4062 -1.2169 -2.4099 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 50 > 2.44944 > -12.88399 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.5561 -3.3882 1.7984 N 0 0 -2.5141 -2.0367 1.8613 C 0 0 -1.3810 -4.0771 1.7159 C 0 0 -1.4387 -1.2268 1.8507 N 0 0 -0.1968 -3.3230 1.7049 C 0 0 -0.3055 -1.9413 1.7721 C 0 0 1.1230 -3.7005 1.6395 N 0 0 1.8030 -2.5742 1.6699 C 0 0 0.9832 -1.4793 1.7461 N 0 0 -1.3737 -5.4579 1.6498 N 0 0 -0.8914 -1.1869 -2.4762 P 0 0 -1.1876 0.3685 -2.7816 O 0 0 -0.6132 1.3603 -3.9187 P 0 0 -0.9976 2.8418 -3.4030 O 0 0 -0.5225 3.6972 -2.1176 P 0 0 0.1862 1.7967 1.2306 C 0 0 1 0 0 0 0.8042 0.6102 0.6980 O 0 0 0.8669 2.0531 2.5635 C 0 0 2 0 0 0 1.4337 -0.1008 1.7789 C 0 0 1 0 0 0 1.0970 0.6431 3.0670 C 0 0 1 0 0 0 0.3469 2.9419 0.2428 C 0 0 -0.3408 2.5945 -0.9520 O 0 0 0.9863 4.1387 -2.4977 O 0 0 -1.4293 4.8423 -1.7700 O 0 0 0.9889 1.2705 -3.7185 O 0 0 -1.0818 1.0398 -5.3082 O 0 0 -1.3204 -1.9673 -3.8238 O 0 0 0.4999 -1.4853 -1.9988 O 0 0 -2.0517 -1.5952 -1.4285 O 0 0 2.1624 0.5863 4.0005 O 0 0 0.0286 2.7940 3.4291 O 0 0 -3.4768 -1.5412 1.9255 H 0 0 2.8810 -2.4926 1.6381 H 0 0 -2.2494 -5.9631 1.6575 H 0 0 -0.5025 -5.9671 1.5888 H 0 0 -0.8814 1.5785 1.3601 H 0 0 1.8134 2.5940 2.4446 H 0 0 2.5129 -0.1026 1.5841 H 0 0 0.2032 0.2565 3.5686 H 0 0 1.4016 3.0965 -0.0064 H 0 0 -0.0721 3.8694 0.6451 H 0 0 1.6354 3.4544 -2.7639 H 0 0 1.3603 1.3814 -2.8176 H 0 0 -0.7037 -1.9705 -4.5863 H 0 0 -2.9886 -1.4409 -1.6740 H 0 0 2.9590 0.9489 3.5772 H 0 0 0.4670 2.8311 4.2964 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 51 > 2.47275 > -12.86068 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4821 -5.0997 1.3197 N 0 0 0.3577 -4.4024 0.5184 C 0 0 -1.1786 -4.4279 2.2820 C 0 0 0.6244 -3.0824 0.5241 N 0 0 -0.9718 -3.0427 2.3720 C 0 0 -0.0812 -2.4608 1.4818 C 0 0 -1.5053 -2.0934 3.2112 N 0 0 -0.9551 -0.9579 2.8371 C 0 0 -0.0891 -1.1272 1.7900 N 0 0 -2.0484 -5.0959 3.1229 N 0 0 -0.9177 -0.7788 -2.8424 P 0 0 -0.8819 0.8232 -2.6404 O 0 0 -2.0186 1.9365 -2.9166 P 0 0 -1.3724 3.3419 -2.4637 O 0 0 0.1461 3.8548 -2.2799 P 0 0 0.4442 2.2259 1.2715 C 0 0 1 0 0 0 -0.2036 1.0159 0.8381 O 0 0 1.9164 1.8791 1.4315 C 0 0 2 0 0 0 0.6715 -0.0908 1.1218 C 0 0 1 0 0 0 1.8325 0.4556 1.9414 C 0 0 1 0 0 0 0.1529 3.3426 0.2800 C 0 0 0.6795 3.0145 -1.0025 O 0 0 0.9353 3.1837 -3.5212 O 0 0 0.3065 5.3427 -2.1661 O 0 0 -2.0447 2.0429 -4.5303 O 0 0 -3.3527 1.6391 -2.2965 O 0 0 -1.5926 -1.3426 -1.4882 O 0 0 -1.5870 -1.2276 -4.1088 O 0 0 0.6323 -1.2153 -2.7147 O 0 0 3.0310 -0.2616 1.7050 O 0 0 2.5421 2.7392 2.3645 O 0 0 0.8848 -4.9866 -0.2280 H 0 0 -1.1458 0.0083 3.2844 H 0 0 -2.1713 -6.0944 3.0240 H 0 0 -2.5647 -4.5962 3.8341 H 0 0 0.0084 2.5032 2.2400 H 0 0 2.4686 1.9295 0.4862 H 0 0 1.0110 -0.4919 0.1623 H 0 0 1.6392 0.4362 3.0203 H 0 0 0.6039 4.2833 0.6108 H 0 0 -0.9297 3.4802 0.1885 H 0 0 0.8563 3.5928 -4.4090 H 0 0 -1.2084 2.2361 -5.0048 H 0 0 -1.8149 -2.2960 -1.4290 H 0 0 1.1474 -0.9355 -1.9297 H 0 0 3.2184 -0.2377 0.7512 H 0 0 3.4393 2.3974 2.5188 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 52 > 2.48923 > -12.8442 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8536 -4.9769 1.6240 N 0 0 -0.2493 -4.2124 0.6839 C 0 0 -1.2310 -4.3948 2.7991 C 0 0 0.0511 -2.9006 0.7314 N 0 0 -0.9625 -3.0254 2.9499 C 0 0 -0.3380 -2.3677 1.9001 C 0 0 -1.2062 -2.1566 3.9871 N 0 0 -0.7403 -0.9956 3.5781 C 0 0 -0.2085 -1.0709 2.3184 N 0 0 -1.8496 -5.1343 3.7894 N 0 0 -0.7744 0.2871 -5.5451 P 0 0 0.3296 0.3360 -4.3698 O 0 0 0.2506 0.6018 -2.7814 P 0 0 -0.5883 1.9729 -2.6264 O 0 0 -1.2011 2.6824 -1.3118 P 0 0 0.3895 2.3289 1.8716 C 0 0 1 0 0 0 -0.4476 1.1736 1.6769 O 0 0 1.8228 1.8689 1.6336 C 0 0 2 0 0 0 0.3918 0.0129 1.5672 C 0 0 1 0 0 0 1.7677 0.4209 2.0678 C 0 0 1 0 0 0 -0.0712 3.4452 0.9399 C 0 0 0.0936 3.0402 -0.4144 O 0 0 -1.6944 4.1213 -1.8600 O 0 0 -2.2696 1.8812 -0.6256 O 0 0 -0.7678 -0.5338 -2.2454 O 0 0 1.5828 0.6079 -2.0893 O 0 0 -1.5276 1.7128 -5.4391 O 0 0 -0.2301 -0.0411 -6.9044 O 0 0 -1.8786 -0.7594 -4.9980 O 0 0 2.7954 -0.3290 1.4459 O 0 0 2.7297 2.6203 2.4199 O 0 0 0.0294 -4.7275 -0.2290 H 0 0 -0.7602 -0.0763 4.1475 H 0 0 -2.0244 -6.1192 3.6432 H 0 0 -2.1277 -4.7007 4.6594 H 0 0 0.2545 2.6601 2.9087 H 0 0 2.1296 1.9530 0.5851 H 0 0 0.4147 -0.2809 0.5115 H 0 0 1.8804 0.3312 3.1548 H 0 0 0.5273 4.3479 1.0958 H 0 0 -1.1221 3.6929 1.1241 H 0 0 -1.0553 4.6870 -2.3432 H 0 0 -1.6602 -0.5979 -2.6473 H 0 0 -1.0955 2.5065 -5.8202 H 0 0 -2.5995 -1.0436 -5.5993 H 0 0 2.6576 -1.2628 1.6794 H 0 0 3.6076 2.2142 2.3191 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 53 > 2.51652 > -12.81691 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8278 -3.5167 3.1529 N 0 0 -2.7961 -2.1645 3.0914 C 0 0 -1.7665 -4.2196 2.6618 C 0 0 -1.8306 -1.3661 2.5972 N 0 0 -0.7041 -3.4787 2.1201 C 0 0 -0.8075 -2.0948 2.1248 C 0 0 0.4870 -3.8724 1.5585 N 0 0 1.0982 -2.7534 1.2336 C 0 0 0.3553 -1.6483 1.5563 N 0 0 -1.7501 -5.6013 2.7068 N 0 0 -0.4488 -0.9566 -3.7954 P 0 0 -1.2006 0.3725 -4.3154 O 0 0 -0.7933 1.9331 -4.2546 P 0 0 -0.4535 2.2070 -2.7028 O 0 0 0.1077 3.5112 -1.9376 P 0 0 -0.5033 1.6807 1.4090 C 0 0 1 0 0 0 -0.2991 0.4428 0.7020 O 0 0 0.7474 1.8972 2.2483 C 0 0 2 0 0 0 0.7712 -0.2755 1.3405 C 0 0 1 0 0 0 1.1125 0.4756 2.6212 C 0 0 1 0 0 0 -0.8049 2.7897 0.4097 C 0 0 0.3323 3.0255 -0.4132 O 0 0 1.6158 3.6598 -2.5020 O 0 0 -0.7354 4.7436 -2.0930 O 0 0 0.6511 1.9800 -4.9796 O 0 0 -1.8126 2.8638 -4.8445 O 0 0 -1.4826 -2.1597 -4.1012 O 0 0 0.9288 -1.1664 -4.3535 O 0 0 -0.4963 -0.8291 -2.1845 O 0 0 2.4841 0.3537 2.9553 O 0 0 0.4618 2.6860 3.3881 O 0 0 -3.6658 -1.6577 3.4957 H 0 0 2.0724 -2.6833 0.7690 H 0 0 -2.5311 -6.0987 3.1127 H 0 0 -0.9609 -6.1197 2.3452 H 0 0 -1.3823 1.5490 2.0526 H 0 0 1.5577 2.3780 1.6890 H 0 0 1.6164 -0.2937 0.6416 H 0 0 0.5299 0.1365 3.4853 H 0 0 -1.0501 3.7223 0.9267 H 0 0 -1.6526 2.5008 -0.2213 H 0 0 2.2234 2.8928 -2.4339 H 0 0 1.3663 1.3959 -4.6487 H 0 0 -1.5373 -2.5180 -5.0126 H 0 0 -1.3634 -0.7049 -1.7431 H 0 0 3.0113 0.6679 2.2012 H 0 0 1.2572 2.6878 3.9476 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 54 > 2.55219 > -12.78124 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5020 -5.0299 3.8169 N 0 0 1.2172 -3.9516 4.2159 C 0 0 -0.3488 -4.8970 2.7583 C 0 0 1.2211 -2.7063 3.7023 N 0 0 -0.4222 -3.6338 2.1517 C 0 0 0.3740 -2.6201 2.6649 C 0 0 -1.1688 -3.1732 1.0940 N 0 0 -0.8372 -1.9060 0.9674 C 0 0 0.1030 -1.5259 1.8877 N 0 0 -1.1011 -5.9679 2.3142 N 0 0 -2.5088 0.2206 -3.7451 P 0 0 -1.1206 1.0348 -3.6522 O 0 0 -0.4076 2.0520 -4.6815 P 0 0 1.0033 2.4139 -3.9852 O 0 0 1.3261 3.2101 -2.6177 P 0 0 0.1232 1.6752 0.7788 C 0 0 1 0 0 0 0.8063 0.4087 0.7426 O 0 0 0.0818 2.0679 2.2440 C 0 0 2 0 0 0 0.6901 -0.2064 2.0402 C 0 0 1 0 0 0 -0.1500 0.7259 2.9056 C 0 0 1 0 0 0 0.8585 2.6768 -0.0967 C 0 0 0.7155 2.2705 -1.4535 O 0 0 2.9265 3.0381 -2.4594 O 0 0 0.8488 4.6335 -2.6031 O 0 0 0.0186 1.1068 -5.9218 O 0 0 -1.2386 3.2421 -5.0633 O 0 0 -2.5576 -0.6637 -2.3942 O 0 0 -3.7261 1.0678 -3.9751 O 0 0 -2.2388 -0.8792 -4.8990 O 0 0 0.2816 0.7244 4.2555 O 0 0 -0.9738 2.9736 2.5010 O 0 0 1.8747 -4.1144 5.0631 H 0 0 -1.2444 -1.2248 0.2331 H 0 0 -1.0223 -6.8621 2.7795 H 0 0 -1.7291 -5.8661 1.5283 H 0 0 -0.8872 1.5144 0.3801 H 0 0 1.0235 2.5209 2.5762 H 0 0 1.7056 -0.3411 2.4305 H 0 0 -1.2148 0.4638 2.8989 H 0 0 1.9263 2.7012 0.1439 H 0 0 0.4349 3.6793 0.0190 H 0 0 3.3094 2.1354 -2.4776 H 0 0 0.5635 0.3107 -5.7450 H 0 0 -2.8389 -0.2351 -1.5580 H 0 0 -1.4683 -1.4795 -4.8103 H 0 0 1.2247 0.9605 4.2741 H 0 0 -1.0211 3.0991 3.4642 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 55 > 2.60262 > -12.73081 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4272 -4.6707 0.9579 N 0 0 0.3747 -3.4867 0.3036 C 0 0 0.3814 -4.6684 2.3217 C 0 0 0.2807 -2.2455 0.8166 N 0 0 0.2831 -3.4201 2.9564 C 0 0 0.2406 -2.2863 2.1574 C 0 0 0.2141 -3.0775 4.2856 N 0 0 0.1283 -1.7645 4.2963 C 0 0 0.1432 -1.2370 3.0319 N 0 0 0.4292 -5.8521 3.0342 N 0 0 -2.1678 0.0034 -3.5272 P 0 0 -0.9519 1.0574 -3.4228 O 0 0 -0.8819 2.6493 -3.6720 P 0 0 0.6851 3.0177 -3.5359 O 0 0 1.7615 2.6518 -2.3878 P 0 0 0.5459 1.1899 0.6776 C 0 0 1 0 0 0 1.1169 0.5245 1.8146 O 0 0 -0.8184 1.6911 1.1283 C 0 0 2 0 0 0 0.0512 0.1774 2.7185 C 0 0 1 0 0 0 -1.2604 0.5745 2.0499 C 0 0 1 0 0 0 1.4764 2.2942 0.1966 C 0 0 0.9593 2.8557 -1.0001 O 0 0 1.9168 1.0472 -2.5304 O 0 0 3.0542 3.4085 -2.4884 O 0 0 -1.1661 2.8027 -5.2557 O 0 0 -1.7911 3.4611 -2.7962 O 0 0 -3.2060 0.5000 -2.3935 O 0 0 -2.7492 -0.1666 -4.8993 O 0 0 -1.5385 -1.3421 -2.8881 O 0 0 -2.2186 1.0203 2.9944 O 0 0 -1.6992 1.8468 0.0330 O 0 0 0.4135 -3.5481 -0.7786 H 0 0 0.0525 -1.1486 5.1821 H 0 0 0.5005 -6.7312 2.5400 H 0 0 0.3922 -5.8482 4.0446 H 0 0 0.4244 0.4530 -0.1267 H 0 0 -0.7501 2.6464 1.6621 H 0 0 0.2186 0.7320 3.6497 H 0 0 -1.7171 -0.2436 1.4813 H 0 0 2.4883 1.9036 0.0386 H 0 0 1.5638 3.0880 0.9463 H 0 0 1.1102 0.4899 -2.5038 H 0 0 -0.6053 2.3051 -5.8881 H 0 0 -3.7697 1.2813 -2.5772 H 0 0 -2.0620 -2.1709 -2.9194 H 0 0 -1.8335 1.7606 3.4935 H 0 0 -2.5781 2.0556 0.3930 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 56 > 2.60852 > -12.72491 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0761 -4.6470 5.7777 N 0 0 0.1254 -4.3323 5.2381 C 0 0 -2.1899 -4.0111 5.3118 C 0 0 0.4052 -3.4453 4.2639 N 0 0 -2.0067 -3.0640 4.2922 C 0 0 -0.7157 -2.8456 3.8336 C 0 0 -2.8992 -2.2623 3.6215 N 0 0 -2.1677 -1.5685 2.7753 C 0 0 -0.8394 -1.8916 2.8592 N 0 0 -3.4383 -4.2960 5.8323 N 0 0 1.4307 3.8228 -5.9294 P 0 0 1.8244 2.3537 -5.3904 O 0 0 0.9246 1.1271 -4.8526 P 0 0 -0.0223 1.7766 -3.7189 O 0 0 -1.2370 1.1491 -2.8603 P 0 0 0.0766 0.2723 0.3805 C 0 0 1 0 0 0 -0.2000 -1.0955 0.7367 O 0 0 1.1348 0.7461 1.3612 C 0 0 2 0 0 0 0.2465 -1.3132 2.0887 C 0 0 1 0 0 0 0.7148 0.0324 2.6278 C 0 0 1 0 0 0 0.5338 0.3402 -1.0690 C 0 0 -0.5665 0.0216 -1.9156 O 0 0 -1.6432 2.3430 -1.8473 O 0 0 -2.3802 0.6479 -3.6955 O 0 0 -0.0922 0.8294 -6.0738 O 0 0 1.7123 -0.0674 -4.3986 O 0 0 0.6624 3.5586 -7.3255 O 0 0 0.6676 4.6622 -4.9466 O 0 0 2.8482 4.4466 -6.3913 O 0 0 1.7942 -0.1087 3.5348 O 0 0 1.0979 2.1525 1.5095 O 0 0 0.9757 -4.8677 5.6466 H 0 0 -2.5446 -0.8243 2.0869 H 0 0 -3.5288 -4.9844 6.5670 H 0 0 -4.2616 -3.8225 5.4857 H 0 0 -0.8580 0.8347 0.5001 H 0 0 2.1451 0.4518 1.0522 H 0 0 1.0563 -2.0510 2.0505 H 0 0 -0.0812 0.5834 3.1426 H 0 0 1.3152 -0.4005 -1.2669 H 0 0 0.9275 1.3319 -1.3127 H 0 0 -0.9521 2.7531 -1.2853 H 0 0 -0.6458 1.5620 -6.4184 H 0 0 0.2442 4.3159 -7.7878 H 0 0 3.3977 3.9497 -7.0342 H 0 0 2.5114 -0.5852 3.0833 H 0 0 1.7068 2.3848 2.2313 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 57 > 2.6115 > -12.72193 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4842 -4.1080 3.8395 N 0 0 1.7749 -3.0547 3.0412 C 0 0 0.1925 -4.2894 4.2382 C 0 0 0.9447 -2.1126 2.5568 N 0 0 -0.7552 -3.3584 3.7849 C 0 0 -0.3147 -2.3257 2.9685 C 0 0 -2.1086 -3.2623 4.0009 N 0 0 -2.4857 -2.1962 3.3296 C 0 0 -1.4354 -1.5915 2.6867 N 0 0 -0.1543 -5.3499 5.0537 N 0 0 0.7698 -0.0043 -4.4780 P 0 0 0.6963 1.4401 -3.7648 O 0 0 0.1993 2.8770 -4.3037 P 0 0 0.4135 3.8764 -3.0529 O 0 0 -0.3049 3.8977 -1.6043 P 0 0 0.1039 0.7064 0.6438 C 0 0 1 0 0 0 -0.3596 0.3755 1.9617 O 0 0 -0.5112 -0.3244 -0.2983 C 0 0 2 0 0 0 -1.5620 -0.4024 1.8588 C 0 0 1 0 0 0 -1.8061 -0.7138 0.3831 C 0 0 1 0 0 0 -0.3063 2.1444 0.3384 C 0 0 0.1730 2.5015 -0.9470 O 0 0 0.5386 5.0152 -0.7959 O 0 0 -1.7869 4.1284 -1.6488 O 0 0 1.3586 3.3191 -5.3396 O 0 0 -1.1871 2.8863 -4.8785 O 0 0 1.5019 -0.9522 -3.3941 O 0 0 -0.5525 -0.5226 -4.9632 O 0 0 1.8868 0.1873 -5.6299 O 0 0 -2.8567 0.1132 -0.1090 O 0 0 0.3520 -1.4573 -0.3494 O 0 0 2.8164 -2.9581 2.7545 H 0 0 -3.4969 -1.8170 3.2693 H 0 0 0.5578 -5.9988 5.3596 H 0 0 -1.1122 -5.4829 5.3485 H 0 0 1.1977 0.6338 0.6395 H 0 0 -0.6373 0.0505 -1.3185 H 0 0 -2.3712 0.1981 2.2914 H 0 0 -2.0914 -1.7555 0.2013 H 0 0 0.1234 2.8233 1.0833 H 0 0 -1.3930 2.2705 0.3819 H 0 0 0.2431 5.2730 0.1031 H 0 0 2.2886 3.3404 -5.0289 H 0 0 1.5472 -1.9174 -3.5621 H 0 0 2.7734 0.5230 -5.3786 H 0 0 -3.6676 -0.1321 0.3685 H 0 0 -0.0688 -2.1181 -0.9256 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 58 > 2.62412 > -12.70931 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7020 -5.0884 1.4341 N 0 0 1.5438 -4.1731 0.8985 C 0 0 -0.3809 -4.6490 2.1385 C 0 0 1.4741 -2.8294 0.9564 N 0 0 -0.5459 -3.2605 2.2587 C 0 0 0.3964 -2.4406 1.6554 C 0 0 -1.5078 -2.5079 2.8898 N 0 0 -1.1602 -1.2572 2.6733 C 0 0 -0.0155 -1.1639 1.9272 N 0 0 -1.2688 -5.5448 2.7036 N 0 0 -2.8222 -0.2814 -4.1455 P 0 0 -2.1254 1.0974 -3.6825 O 0 0 -0.5927 1.4408 -3.3118 P 0 0 -0.6401 2.9599 -2.7709 O 0 0 0.4510 3.8805 -2.0145 P 0 0 -0.1258 2.2631 1.5131 C 0 0 1 0 0 0 -0.3530 0.9504 0.9686 O 0 0 1.2660 2.2325 2.1292 C 0 0 2 0 0 0 0.6401 0.0560 1.5001 C 0 0 1 0 0 0 1.3498 0.8023 2.6206 C 0 0 1 0 0 0 -0.3171 3.3024 0.4163 C 0 0 0.6728 3.1390 -0.5944 O 0 0 1.8206 3.5691 -2.8159 O 0 0 0.0916 5.3355 -1.9347 O 0 0 -0.3190 0.5611 -1.9849 O 0 0 0.3847 1.2018 -4.4257 O 0 0 -4.3952 0.0690 -4.2552 O 0 0 -2.2374 -0.9042 -5.3796 O 0 0 -2.7424 -1.2181 -2.8299 O 0 0 2.6912 0.3744 2.7749 O 0 0 1.3687 3.1633 3.1903 O 0 0 2.3866 -4.5782 0.3489 H 0 0 -1.6951 -0.3874 3.0298 H 0 0 -1.1140 -6.5379 2.5951 H 0 0 -2.0702 -5.2169 3.2253 H 0 0 -0.8871 2.4312 2.2855 H 0 0 2.0579 2.4474 1.4034 H 0 0 1.3239 -0.1977 0.6816 H 0 0 0.8500 0.6923 3.5902 H 0 0 -0.2302 4.3140 0.8245 H 0 0 -1.3050 3.1848 -0.0418 H 0 0 2.6203 4.0985 -2.6102 H 0 0 -0.9239 0.6567 -1.2187 H 0 0 -4.7232 0.5295 -5.0569 H 0 0 -3.1155 -0.8830 -1.9871 H 0 0 3.1440 0.4729 1.9202 H 0 0 2.2299 3.0207 3.6191 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 59 > 2.63937 > -12.69406 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6139 -5.5048 4.4169 N 0 0 -1.8744 -5.3275 3.1000 C 0 0 -1.1209 -4.4543 5.1349 C 0 0 -1.7157 -4.2187 2.3520 N 0 0 -0.9180 -3.2482 4.4464 C 0 0 -1.2325 -3.2115 3.0957 C 0 0 -0.4407 -2.0287 4.8640 N 0 0 -0.4609 -1.2671 3.7909 C 0 0 -0.9400 -1.9353 2.6956 N 0 0 -0.8374 -4.5877 6.4811 N 0 0 1.7539 1.5045 -5.0759 P 0 0 0.8986 2.5905 -4.2474 O 0 0 1.3306 3.8489 -3.3335 P 0 0 -0.0658 4.3460 -2.6917 O 0 0 -1.3104 3.5205 -2.0772 P 0 0 -0.6874 0.7740 0.6234 C 0 0 1 0 0 0 -1.5481 -0.0480 1.4278 O 0 0 0.0489 -0.1752 -0.3119 C 0 0 2 0 0 0 -1.0828 -1.4084 1.3509 C 0 0 1 0 0 0 0.2257 -1.3913 0.5717 C 0 0 1 0 0 0 -1.5187 1.8237 -0.0987 C 0 0 -0.6700 2.6550 -0.8728 O 0 0 -2.1736 4.6599 -1.3212 O 0 0 -2.0828 2.7264 -3.0910 O 0 0 2.0976 3.1642 -2.0862 O 0 0 2.1158 4.9088 -4.0483 O 0 0 2.7685 0.8537 -4.0004 O 0 0 0.9300 0.5022 -5.8310 O 0 0 2.7224 2.3991 -6.0118 O 0 0 0.4036 -2.5731 -0.1894 O 0 0 1.2938 0.3598 -0.7192 O 0 0 -2.2630 -6.1959 2.5792 H 0 0 -0.1406 -0.2349 3.7504 H 0 0 -0.9987 -5.4737 6.9401 H 0 0 -0.4716 -3.8090 7.0120 H 0 0 0.0280 1.2779 1.2867 H 0 0 -0.5399 -0.4119 -1.2062 H 0 0 -1.8603 -1.9926 0.8451 H 0 0 1.1029 -1.2794 1.2200 H 0 0 -2.0608 2.4425 0.6246 H 0 0 -2.2698 1.3447 -0.7373 H 0 0 -1.7273 5.2323 -0.6615 H 0 0 2.5443 3.7415 -1.4311 H 0 0 2.4352 0.1548 -3.3985 H 0 0 3.3013 3.0699 -5.5911 H 0 0 -0.3654 -2.6771 -0.7752 H 0 0 1.7721 -0.3434 -1.1907 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 60 > 2.65651 > -12.67692 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0236 -5.1144 2.5395 N 0 0 -0.4191 -4.4777 1.5086 C 0 0 -1.6352 -4.3665 3.5030 C 0 0 -0.3237 -3.1545 1.2755 N 0 0 -1.5937 -2.9716 3.3533 C 0 0 -0.9390 -2.4578 2.2437 C 0 0 -2.0962 -1.9551 4.1305 N 0 0 -1.7504 -0.8466 3.5107 C 0 0 -1.0550 -1.0983 2.3583 N 0 0 -2.2626 -4.9706 4.5759 N 0 0 0.7176 -0.1855 -5.7416 P 0 0 0.2930 1.1334 -4.9163 O 0 0 0.5771 1.5941 -3.3966 P 0 0 -0.2973 2.9395 -3.2132 O 0 0 -0.5475 3.8819 -1.9248 P 0 0 -0.6779 2.2123 1.5136 C 0 0 1 0 0 0 -1.4193 0.9911 1.3335 O 0 0 0.7864 1.8464 1.3164 C 0 0 2 0 0 0 -0.5060 -0.1168 1.4414 C 0 0 1 0 0 0 0.8302 0.4513 1.9002 C 0 0 1 0 0 0 -1.1950 3.2719 0.5495 C 0 0 -0.9971 2.8278 -0.7864 O 0 0 0.9475 4.3132 -1.4823 O 0 0 -1.4961 5.0231 -2.1456 O 0 0 -0.2162 0.4988 -2.5103 O 0 0 2.0299 1.7396 -3.0483 O 0 0 0.1349 -1.4265 -4.8869 O 0 0 0.3043 -0.1826 -7.1848 O 0 0 2.3150 -0.2942 -5.5155 O 0 0 1.9237 -0.2961 1.3977 O 0 0 1.6302 2.7407 2.0167 O 0 0 0.0508 -5.1213 0.7728 H 0 0 -1.9736 0.1557 3.8507 H 0 0 -2.2698 -5.9790 4.6475 H 0 0 -2.7108 -4.4153 5.2920 H 0 0 -0.8562 2.5584 2.5396 H 0 0 1.0863 1.8407 0.2625 H 0 0 -0.4420 -0.5856 0.4523 H 0 0 0.9240 0.4868 2.9921 H 0 0 -0.6810 4.2244 0.7142 H 0 0 -2.2703 3.4222 0.6869 H 0 0 1.4086 5.0134 -1.9913 H 0 0 -1.1716 0.3548 -2.6786 H 0 0 -0.8124 -1.6625 -4.9806 H 0 0 2.6628 -0.3204 -4.5987 H 0 0 1.8485 -0.3333 0.4290 H 0 0 2.5370 2.3954 1.9519 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 61 > 2.65824 > -12.67519 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9259 -5.1587 3.5488 N 0 0 -0.0282 -4.8666 2.5780 C 0 0 -1.6457 -4.1411 4.1040 C 0 0 0.2778 -3.6671 2.0474 N 0 0 -1.4008 -2.8465 3.6200 C 0 0 -0.4529 -2.6967 2.6181 C 0 0 -1.9397 -1.6288 3.9607 N 0 0 -1.3328 -0.7564 3.1842 C 0 0 -0.4291 -1.3548 2.3469 N 0 0 -2.5719 -4.3887 5.0997 N 0 0 1.1312 0.5670 -4.7583 P 0 0 -0.1244 1.3384 -4.1038 O 0 0 -0.5782 2.8857 -4.1438 P 0 0 -1.7999 2.9472 -3.0917 O 0 0 -2.0801 2.2260 -1.6759 P 0 0 0.4502 1.5621 0.7677 C 0 0 1 0 0 0 -0.3320 0.3538 0.7311 O 0 0 1.8773 1.1216 1.0476 C 0 0 2 0 0 0 0.4172 -0.6971 1.3687 C 0 0 1 0 0 0 1.6564 -0.0535 1.9756 C 0 0 1 0 0 0 0.3042 2.3028 -0.5536 C 0 0 -1.0087 2.8475 -0.6383 O 0 0 -3.4716 2.9032 -1.2021 O 0 0 -2.1292 0.7262 -1.7352 O 0 0 0.6169 3.6626 -3.3826 O 0 0 -0.9031 3.4226 -5.5067 O 0 0 0.9688 -0.9432 -4.2065 O 0 0 1.2530 0.6944 -6.2478 O 0 0 2.3965 1.1300 -3.9240 O 0 0 2.7641 -0.9366 1.9800 O 0 0 2.6169 2.1546 1.6703 O 0 0 0.5167 -5.7135 2.1751 H 0 0 -1.5070 0.3110 3.1875 H 0 0 -2.7179 -5.3354 5.4226 H 0 0 -3.1039 -3.6323 5.5084 H 0 0 0.0552 2.1818 1.5829 H 0 0 2.4019 0.8167 0.1340 H 0 0 0.6683 -1.4340 0.5969 H 0 0 1.4968 0.2856 3.0060 H 0 0 0.4857 1.6336 -1.4005 H 0 0 1.0089 3.1379 -0.6084 H 0 0 -3.5266 3.8809 -1.1481 H 0 0 1.4491 3.8445 -3.8688 H 0 0 0.3061 -1.5319 -4.6265 H 0 0 3.2996 0.8595 -4.1946 H 0 0 2.9158 -1.2408 1.0691 H 0 0 3.4742 1.7794 1.9349 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 62 > 2.69244 > -12.64099 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9595 -5.2409 5.0097 N 0 0 0.2446 -4.9378 4.4695 C 0 0 -2.0214 -4.4262 4.7427 C 0 0 0.5728 -3.9055 3.6687 N 0 0 -1.7845 -3.3171 3.9152 C 0 0 -0.4978 -3.1319 3.4307 C 0 0 -2.6164 -2.3185 3.4676 N 0 0 -1.8518 -1.5386 2.7330 C 0 0 -0.5618 -1.9938 2.6712 N 0 0 -3.2692 -4.6929 5.2745 N 0 0 -0.9657 4.2073 -5.8564 P 0 0 -0.4825 2.8722 -5.0939 O 0 0 0.8543 2.5232 -4.2625 P 0 0 0.6678 0.9850 -3.8119 O 0 0 -0.3905 0.2662 -2.8249 P 0 0 0.5117 0.6181 0.7532 C 0 0 1 0 0 0 0.0700 -0.7522 0.7676 O 0 0 1.6777 0.6826 1.7233 C 0 0 2 0 0 0 0.5511 -1.3716 1.9756 C 0 0 1 0 0 0 1.2343 -0.2863 2.7966 C 0 0 1 0 0 0 0.8954 1.0175 -0.6632 C 0 0 -0.2885 1.1095 -1.4495 O 0 0 -1.8239 0.7127 -3.4264 O 0 0 -0.2092 -1.2176 -2.6887 O 0 0 1.9999 2.4394 -5.4004 O 0 0 1.1633 3.4727 -3.1419 O 0 0 0.2468 4.5892 -6.8530 O 0 0 -2.3050 4.0960 -6.5252 O 0 0 -0.8927 5.3561 -4.7209 O 0 0 2.3387 -0.8164 3.5080 O 0 0 1.8444 1.9937 2.2279 O 0 0 1.0522 -5.6186 4.7159 H 0 0 -2.1781 -0.6380 2.2306 H 0 0 -3.3974 -5.5012 5.8680 H 0 0 -4.0545 -4.0884 5.0749 H 0 0 -0.3286 1.2359 1.0956 H 0 0 2.6190 0.3602 1.2616 H 0 0 1.2437 -2.1691 1.6817 H 0 0 0.5589 0.1915 3.5166 H 0 0 1.5803 0.2858 -1.1055 H 0 0 1.3765 1.9999 -0.6735 H 0 0 -2.6381 0.3065 -3.0603 H 0 0 1.8679 1.8337 -6.1605 H 0 0 0.3217 4.1198 -7.7110 H 0 0 -0.0485 5.4950 -4.2412 H 0 0 2.7902 -0.0738 3.9440 H 0 0 2.5343 1.9586 2.9119 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 63 > 2.74806 > -12.58537 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6291 -5.2999 3.8835 N 0 0 0.4404 -4.7319 3.2774 C 0 0 -1.7705 -4.5649 4.0210 C 0 0 0.5576 -3.4923 2.7633 N 0 0 -1.7531 -3.2551 3.5171 C 0 0 -0.5853 -2.8060 2.9180 C 0 0 -2.7128 -2.2714 3.5011 N 0 0 -2.1401 -1.2435 2.9114 C 0 0 -0.8543 -1.5203 2.5305 N 0 0 -2.8868 -5.0995 4.6360 N 0 0 0.6237 1.4039 -6.1957 P 0 0 0.0196 0.7199 -4.8668 O 0 0 -0.9802 1.2621 -3.7233 P 0 0 -0.2679 2.5876 -3.1412 O 0 0 1.0339 2.7909 -2.2090 P 0 0 -0.3238 1.6072 1.2880 C 0 0 1 0 0 0 -0.6545 0.2418 0.9764 O 0 0 0.9977 1.5483 2.0372 C 0 0 2 0 0 0 0.0746 -0.6170 1.8751 C 0 0 1 0 0 0 0.8192 0.2853 2.8521 C 0 0 1 0 0 0 -0.2966 2.4384 0.0133 C 0 0 0.7240 1.9620 -0.8564 O 0 0 2.1709 1.8993 -2.9355 O 0 0 1.4254 4.2245 -1.9939 O 0 0 -2.2386 1.8500 -4.5505 O 0 0 -1.3481 0.2440 -2.6833 O 0 0 -0.5928 1.4135 -7.2584 O 0 0 1.2766 2.7391 -5.9862 O 0 0 1.6170 0.2723 -6.7854 O 0 0 2.0631 -0.2700 3.2419 O 0 0 1.1688 2.6883 2.8573 O 0 0 1.3200 -5.3612 3.1955 H 0 0 -2.6067 -0.2832 2.7387 H 0 0 -2.8571 -6.0459 4.9904 H 0 0 -3.7306 -4.5526 4.7415 H 0 0 -1.1176 1.9991 1.9372 H 0 0 1.8617 1.4673 1.3678 H 0 0 0.7536 -1.2262 1.2670 H 0 0 0.2450 0.4857 3.7646 H 0 0 -0.1062 3.4906 0.2479 H 0 0 -1.2541 2.3565 -0.5110 H 0 0 1.9909 0.9505 -3.1071 H 0 0 -2.0823 2.5496 -5.2195 H 0 0 -1.2670 2.1234 -7.2050 H 0 0 1.2601 -0.6235 -6.9650 H 0 0 2.5842 -0.4434 2.4396 H 0 0 1.9670 2.5434 3.3934 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 64 > 2.81154 > -12.52189 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.5553 -3.1208 3.5515 N 0 0 -2.2265 -1.8132 3.6728 C 0 0 -2.0745 -3.8206 2.4836 C 0 0 -1.4606 -1.0591 2.8618 N 0 0 -1.2630 -3.1233 1.5746 C 0 0 -1.0100 -1.7818 1.8250 C 0 0 -0.6314 -3.5276 0.4231 N 0 0 -0.0049 -2.4575 -0.0163 C 0 0 -0.2068 -1.3719 0.7952 N 0 0 -2.3801 -5.1586 2.3177 N 0 0 -0.5700 -0.8407 -4.0649 P 0 0 -0.2528 0.3832 -3.0654 O 0 0 0.8242 1.5809 -3.1464 P 0 0 0.6034 2.4142 -1.7826 O 0 0 -0.5814 3.4169 -1.3390 P 0 0 -0.2530 1.9221 1.6438 C 0 0 1 0 0 0 -0.6840 0.9319 0.6943 O 0 0 1.2622 1.8217 1.6794 C 0 0 2 0 0 0 0.3579 -0.0542 0.5715 C 0 0 1 0 0 0 1.4630 0.3256 1.5495 C 0 0 1 0 0 0 -0.8167 3.2933 1.2899 C 0 0 -0.1897 3.8815 0.1577 O 0 0 -0.2795 4.7394 -2.2212 O 0 0 -1.9676 2.8677 -1.5157 O 0 0 2.2409 0.8400 -2.9065 O 0 0 0.7583 2.4034 -4.4001 O 0 0 -1.6107 -1.7732 -3.2544 O 0 0 -1.0345 -0.4355 -5.4333 O 0 0 0.7918 -1.7119 -4.0600 O 0 0 2.7357 0.0166 1.0079 O 0 0 1.7747 2.3220 2.8993 O 0 0 -2.6354 -1.3066 4.5404 H 0 0 0.6049 -2.4103 -0.9079 H 0 0 -2.9670 -5.6255 2.9955 H 0 0 -2.0229 -5.6741 1.5247 H 0 0 -0.6753 1.6368 2.6161 H 0 0 1.7444 2.3540 0.8520 H 0 0 0.7133 -0.0289 -0.4636 H 0 0 1.3725 -0.1798 2.5181 H 0 0 -0.6574 3.9799 2.1277 H 0 0 -1.8950 3.2353 1.1083 H 0 0 0.6132 5.1430 -2.1762 H 0 0 2.3614 0.2900 -2.1037 H 0 0 -2.5565 -1.5151 -3.2270 H 0 0 1.1545 -2.0219 -3.2034 H 0 0 3.4058 0.3649 1.6203 H 0 0 2.7287 2.1350 2.9146 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 65 > 2.82129 > -12.51214 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4529 -4.7188 4.1074 N 0 0 -1.7824 -3.4855 4.5588 C 0 0 -0.8082 -4.8286 2.9100 C 0 0 -1.5602 -2.2900 3.9795 N 0 0 -0.5283 -3.6378 2.2233 C 0 0 -0.9237 -2.4434 2.8079 C 0 0 0.0910 -3.4055 1.0189 N 0 0 0.0707 -2.0983 0.8716 C 0 0 -0.5275 -1.4698 1.9311 N 0 0 -0.4532 -6.0656 2.4061 N 0 0 -0.2630 -0.7902 -3.3736 P 0 0 0.2575 0.4492 -4.2604 O 0 0 1.1775 1.7361 -3.9542 P 0 0 0.5406 2.3824 -2.6155 O 0 0 0.7573 3.8504 -1.9724 P 0 0 -0.1233 1.5641 0.5152 C 0 0 1 0 0 0 0.3787 0.6615 1.5122 O 0 0 -1.5754 1.8181 0.8825 C 0 0 2 0 0 0 -0.7389 -0.0415 2.0883 C 0 0 1 0 0 0 -1.9978 0.4530 1.3836 C 0 0 1 0 0 0 0.7431 2.8119 0.4721 C 0 0 0.2305 3.7597 -0.4485 O 0 0 2.3646 3.9916 -1.8558 O 0 0 0.1167 4.9509 -2.7700 O 0 0 2.5687 1.1023 -3.4283 O 0 0 1.3205 2.6929 -5.1016 O 0 0 1.0782 -1.5266 -2.8571 O 0 0 -1.2375 -0.4230 -2.2938 O 0 0 -0.8479 -1.8140 -4.4798 O 0 0 -3.0987 0.5387 2.2724 O 0 0 -2.3316 2.2188 -0.2443 O 0 0 -2.2934 -3.4589 5.5153 H 0 0 0.4705 -1.5590 0.0245 H 0 0 -0.6729 -6.9009 2.9313 H 0 0 0.0239 -6.1436 1.5181 H 0 0 -0.0645 1.0609 -0.4553 H 0 0 -1.6748 2.5811 1.6637 H 0 0 -0.7448 0.1759 3.1626 H 0 0 -2.2982 -0.1950 0.5519 H 0 0 1.7772 2.5460 0.2327 H 0 0 0.7758 3.2846 1.4602 H 0 0 2.8854 3.2819 -1.4245 H 0 0 3.2108 0.7594 -4.0857 H 0 0 0.9963 -2.2823 -2.2374 H 0 0 -0.2681 -2.0928 -5.2201 H 0 0 -2.8481 1.1170 3.0127 H 0 0 -3.2652 2.2458 0.0267 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 66 > 2.85358 > -12.47985 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2607 -5.5040 3.4103 N 0 0 0.7031 -5.0165 2.5936 C 0 0 -1.2561 -4.6663 3.8215 C 0 0 0.8368 -3.7711 2.0983 N 0 0 -1.2085 -3.3413 3.3615 C 0 0 -0.1617 -2.9821 2.5248 C 0 0 -2.0365 -2.2679 3.5877 N 0 0 -1.5061 -1.2766 2.9038 C 0 0 -0.3741 -1.6610 2.2353 N 0 0 -2.2614 -5.1171 4.6559 N 0 0 -2.4819 1.3233 -3.9287 P 0 0 -1.9703 2.7340 -3.3353 O 0 0 -0.7871 3.7355 -3.7796 P 0 0 0.5520 2.8393 -3.7793 O 0 0 1.5786 2.4040 -2.6142 P 0 0 0.0365 1.3691 0.7117 C 0 0 1 0 0 0 -0.3936 0.0024 0.5742 O 0 0 1.4587 1.3035 1.2462 C 0 0 2 0 0 0 0.4573 -0.8257 1.3891 C 0 0 1 0 0 0 1.3743 0.1071 2.1707 C 0 0 1 0 0 0 -0.1117 2.0887 -0.6217 C 0 0 0.7327 1.4829 -1.5927 O 0 0 2.5307 1.3301 -3.3619 O 0 0 2.3290 3.5409 -1.9821 O 0 0 -1.0711 3.9812 -5.3527 O 0 0 -0.6964 4.9944 -2.9672 O 0 0 -3.5833 0.8413 -2.8486 O 0 0 -2.9589 1.3642 -5.3503 O 0 0 -1.2428 0.3202 -3.6622 O 0 0 2.6465 -0.4728 2.4001 O 0 0 1.7944 2.4886 1.9422 O 0 0 1.4693 -5.7258 2.2996 H 0 0 -1.8961 -0.2689 2.8579 H 0 0 -2.2583 -6.0788 4.9673 H 0 0 -2.9965 -4.4947 4.9631 H 0 0 -0.6281 1.8514 1.4400 H 0 0 2.2020 1.1408 0.4576 H 0 0 1.0153 -1.4845 0.7137 H 0 0 0.9596 0.3932 3.1444 H 0 0 0.1294 3.1507 -0.5131 H 0 0 -1.1409 1.9960 -0.9782 H 0 0 2.1157 0.5601 -3.8057 H 0 0 -1.1415 3.2045 -5.9475 H 0 0 -4.4792 1.2395 -2.8758 H 0 0 -1.2874 -0.5925 -4.0184 H 0 0 3.0274 -0.7225 1.5410 H 0 0 2.6598 2.3443 2.3615 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 67 > 2.85913 > -12.4743 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0166 -3.3710 -0.1422 N 0 0 -1.0601 -2.6253 -0.7399 C 0 0 -1.9175 -3.6071 1.1974 C 0 0 0.0231 -2.0492 -0.1873 N 0 0 -0.8166 -3.0508 1.8693 C 0 0 0.0868 -2.2999 1.1300 C 0 0 -0.4313 -3.1119 3.1866 N 0 0 0.6848 -2.4187 3.2489 C 0 0 1.0344 -1.8877 2.0317 N 0 0 -2.8680 -4.3662 1.8534 N 0 0 -3.4678 3.3917 -1.9493 P 0 0 -2.1274 2.4959 -1.9852 O 0 0 -1.9006 0.9007 -1.9305 P 0 0 -0.3008 0.7293 -1.8247 O 0 0 0.8936 1.2182 -2.7932 P 0 0 2.1709 0.6594 0.2595 C 0 0 1 0 0 0 2.3425 -0.7588 0.4071 O 0 0 2.7545 1.2326 1.5327 C 0 0 2 0 0 0 2.2248 -1.0751 1.8081 C 0 0 1 0 0 0 2.1951 0.2619 2.5559 C 0 0 1 0 0 0 2.8454 1.1360 -1.0148 C 0 0 2.2202 0.5473 -2.1532 O 0 0 0.6583 0.3414 -4.1322 O 0 0 0.9695 2.6993 -3.0245 O 0 0 -2.4167 0.4894 -0.4546 O 0 0 -2.5401 0.1335 -3.0511 O 0 0 -4.2636 2.9386 -3.2809 O 0 0 -4.2531 3.3160 -0.6735 O 0 0 -2.9260 4.8678 -2.3255 O 0 0 2.9921 0.2277 3.7285 O 0 0 2.3088 2.5549 1.7564 O 0 0 -1.1855 -2.4659 -1.8056 H 0 0 1.2770 -2.2637 4.1410 H 0 0 -3.6456 -4.7497 1.3337 H 0 0 -2.7923 -4.5408 2.8463 H 0 0 1.0957 0.8637 0.2067 H 0 0 3.8509 1.2214 1.5255 H 0 0 3.0815 -1.7003 2.0855 H 0 0 1.1812 0.5528 2.8570 H 0 0 3.8938 0.8212 -1.0360 H 0 0 2.8130 2.2267 -1.0992 H 0 0 -0.0362 0.6248 -4.7644 H 0 0 -2.0162 0.9272 0.3262 H 0 0 -4.7540 2.0891 -3.2713 H 0 0 -3.5492 5.6240 -2.2924 H 0 0 3.9005 -0.0061 3.4726 H 0 0 2.6340 2.8265 2.6317 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 68 > 2.86377 > -12.46966 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9997 -5.0476 3.8330 N 0 0 0.1915 -4.5249 3.4570 C 0 0 -2.1158 -4.2676 3.7418 C 0 0 0.4588 -3.2932 2.9817 N 0 0 -1.9452 -2.9612 3.2574 C 0 0 -0.6639 -2.5614 2.9067 C 0 0 -2.8418 -1.9396 3.0532 N 0 0 -2.1219 -0.9380 2.5942 C 0 0 -0.7980 -1.2677 2.4779 N 0 0 -3.3536 -4.7557 4.1166 N 0 0 1.5036 1.2241 -6.3271 P 0 0 0.9789 1.3469 -4.8077 O 0 0 0.1556 0.3340 -3.8602 P 0 0 -0.1143 1.1629 -2.5028 O 0 0 -0.7012 2.6443 -2.2436 P 0 0 0.1019 1.8315 1.3758 C 0 0 1 0 0 0 -0.2230 0.4785 1.0032 O 0 0 1.2437 1.7170 2.3699 C 0 0 2 0 0 0 0.2788 -0.4069 2.0224 C 0 0 1 0 0 0 0.8548 0.4671 3.1298 C 0 0 1 0 0 0 0.4645 2.6249 0.1299 C 0 0 -0.7196 2.8211 -0.6372 O 0 0 0.4816 3.6275 -2.7447 O 0 0 -2.0273 2.9028 -2.8998 O 0 0 -1.3031 0.2572 -4.5530 O 0 0 0.8108 -0.9998 -3.6486 O 0 0 0.1985 0.8390 -7.1979 O 0 0 2.2506 2.4244 -6.8319 O 0 0 2.3712 -0.1403 -6.3317 O 0 0 1.9727 -0.1386 3.7551 O 0 0 1.3026 2.8514 3.2126 O 0 0 1.0442 -5.1885 3.5524 H 0 0 -2.5055 0.0394 2.3349 H 0 0 -3.4340 -5.7017 4.4634 H 0 0 -4.1788 -4.1757 4.0479 H 0 0 -0.7919 2.2660 1.8422 H 0 0 2.2138 1.5974 1.8725 H 0 0 1.0374 -1.0463 1.5563 H 0 0 0.1213 0.6963 3.9121 H 0 0 1.2124 2.0902 -0.4648 H 0 0 0.8585 3.6113 0.3925 H 0 0 1.3853 3.5149 -2.3810 H 0 0 -1.7967 1.0898 -4.7115 H 0 0 -0.4294 1.5492 -7.4497 H 0 0 1.9476 -0.9721 -6.0303 H 0 0 2.6286 -0.3495 3.0690 H 0 0 1.9725 2.6722 3.8943 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 69 > 2.86601 > -12.46742 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1299 -5.0670 3.4471 N 0 0 0.1315 -4.5823 3.5339 C 0 0 -2.1014 -4.2726 2.9115 C 0 0 0.5995 -3.3776 3.1535 N 0 0 -1.7173 -2.9919 2.4846 C 0 0 -0.3861 -2.6303 2.6327 C 0 0 -2.4363 -1.9671 1.9179 N 0 0 -1.5625 -1.0023 1.7245 C 0 0 -0.3044 -1.3583 2.1332 N 0 0 -3.4036 -4.7224 2.7988 N 0 0 -2.4168 2.7007 -4.8056 P 0 0 -1.6387 1.2883 -4.7673 O 0 0 -0.5536 0.6903 -3.7336 P 0 0 0.6040 1.8134 -3.6536 O 0 0 1.8354 2.0128 -2.6272 P 0 0 1.0309 1.5782 1.0924 C 0 0 1 0 0 0 0.8887 0.1731 0.8108 O 0 0 1.6686 1.6524 2.4666 C 0 0 2 0 0 0 0.8942 -0.5430 2.0595 C 0 0 1 0 0 0 0.9917 0.4950 3.1716 C 0 0 1 0 0 0 1.8585 2.2264 -0.0053 C 0 0 1.0916 2.1809 -1.2030 O 0 0 2.4964 0.5385 -2.5477 O 0 0 2.7868 3.1177 -2.9806 O 0 0 -1.2963 0.7934 -2.3009 O 0 0 -0.0643 -0.6868 -4.0767 O 0 0 -3.2955 2.6496 -6.1603 O 0 0 -3.2025 3.0271 -3.5691 O 0 0 -1.2588 3.7733 -5.1561 O 0 0 1.7606 0.0239 4.2647 O 0 0 1.3894 2.8898 3.0924 O 0 0 0.8623 -5.2564 3.9675 H 0 0 -1.7848 -0.0347 1.2956 H 0 0 -3.6412 -5.6518 3.1177 H 0 0 -4.1201 -4.1320 2.3983 H 0 0 0.0234 2.0144 1.0965 H 0 0 2.7558 1.5158 2.4250 H 0 0 1.7566 -1.2193 2.0443 H 0 0 0.0109 0.7917 3.5614 H 0 0 2.8014 1.6889 -0.1520 H 0 0 2.0740 3.2740 0.2240 H 0 0 3.0597 0.2317 -3.2897 H 0 0 -1.6354 1.6648 -2.0043 H 0 0 -4.1430 2.1558 -6.1572 H 0 0 -0.7114 3.6340 -5.9578 H 0 0 2.6395 -0.2271 3.9333 H 0 0 1.7218 2.8358 4.0047 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 70 > 2.8783 > -12.45513 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0023 -1.9282 5.8020 N 0 0 -1.6834 -1.0073 4.8624 C 0 0 -1.9646 -3.2496 5.4641 C 0 0 -1.3177 -1.2040 3.5818 N 0 0 -1.5931 -3.5627 4.1471 C 0 0 -1.2951 -2.5135 3.2894 C 0 0 -1.4560 -4.7684 3.5017 N 0 0 -1.0813 -4.4607 2.2784 C 0 0 -0.9742 -3.1067 2.0979 N 0 0 -2.2804 -4.2266 6.3895 N 0 0 2.7499 3.4032 -4.9883 P 0 0 1.2956 3.1309 -4.3474 O 0 0 0.4660 1.7645 -4.1294 P 0 0 -0.9390 2.2347 -3.4915 O 0 0 -1.3115 2.8802 -2.0597 P 0 0 -0.7578 -0.1980 0.3200 C 0 0 1 0 0 0 -1.5065 -1.3984 0.5709 O 0 0 0.6562 -0.6502 -0.0134 C 0 0 2 0 0 0 -0.5782 -2.4603 0.8605 C 0 0 1 0 0 0 0.8144 -1.8426 0.9066 C 0 0 1 0 0 0 -1.4279 0.6038 -0.7852 C 0 0 -0.7485 1.8373 -0.9605 O 0 0 -0.2979 4.1343 -1.9321 O 0 0 -2.7591 3.2470 -1.9024 O 0 0 0.0628 1.3213 -5.6309 O 0 0 1.1924 0.7105 -3.3464 O 0 0 2.9068 5.0111 -4.9835 O 0 0 3.8794 2.6677 -4.3280 O 0 0 2.5570 3.0541 -6.5551 O 0 0 1.8056 -2.7408 0.4384 O 0 0 1.6040 0.3614 0.2677 O 0 0 -1.7292 0.0267 5.1864 H 0 0 -0.8753 -5.1704 1.4887 H 0 0 -2.5431 -3.9597 7.3285 H 0 0 -2.2512 -5.2051 6.1370 H 0 0 -0.7511 0.4037 1.2383 H 0 0 0.7564 -0.9446 -1.0645 H 0 0 -0.6693 -3.2027 0.0584 H 0 0 1.1079 -1.5237 1.9133 H 0 0 -2.4736 0.7995 -0.5230 H 0 0 -1.4302 0.0453 -1.7280 H 0 0 0.6657 3.9754 -2.0235 H 0 0 -0.4117 1.9617 -6.2024 H 0 0 3.1615 5.4597 -4.1493 H 0 0 1.8471 3.5076 -7.0574 H 0 0 1.5650 -3.0186 -0.4617 H 0 0 2.4876 -0.0256 0.1445 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 71 > 2.91202 > -12.42141 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.5216 -3.0628 1.5213 N 0 0 -2.1764 -1.7975 1.1863 C 0 0 -1.6272 -3.8235 2.2165 C 0 0 -1.0302 -1.1416 1.4471 N 0 0 -0.3946 -3.2319 2.5347 C 0 0 -0.1762 -1.9237 2.1255 C 0 0 0.6993 -3.7169 3.2109 N 0 0 1.5654 -2.7266 3.2137 C 0 0 1.0845 -1.6189 2.5648 N 0 0 -1.9356 -5.1195 2.5857 N 0 0 -1.0435 0.3938 -5.8709 P 0 0 -1.8887 0.3527 -4.4977 O 0 0 -1.4431 0.4878 -2.9530 P 0 0 -0.8892 1.9976 -2.8150 O 0 0 -0.3963 2.8248 -1.5196 P 0 0 1.0619 1.5522 1.3270 C 0 0 1 0 0 0 1.5290 0.2036 1.1315 O 0 0 1.5793 1.9654 2.6924 C 0 0 2 0 0 0 1.8087 -0.3679 2.4232 C 0 0 1 0 0 0 1.4259 0.6738 3.4679 C 0 0 1 0 0 0 1.5574 2.4351 0.1925 C 0 0 0.9191 2.0323 -1.0153 O 0 0 0.1978 4.1877 -2.1561 O 0 0 -1.4603 3.0372 -0.4818 O 0 0 -2.8514 0.5269 -2.1599 O 0 0 -0.4944 -0.5737 -2.4773 O 0 0 0.1553 -0.6682 -5.6593 O 0 0 -1.8546 0.1722 -7.1145 O 0 0 -0.2885 1.8232 -5.8254 O 0 0 2.2837 0.6317 4.5948 O 0 0 0.7982 3.0085 3.2421 O 0 0 -2.9243 -1.2388 0.6342 H 0 0 2.5467 -2.7523 3.6679 H 0 0 -2.8343 -5.5092 2.3360 H 0 0 -1.2725 -5.6806 3.1029 H 0 0 -0.0345 1.5224 1.3160 H 0 0 2.6262 2.2896 2.6562 H 0 0 2.8785 -0.6078 2.4505 H 0 0 0.3979 0.5527 3.8297 H 0 0 2.6347 2.3115 0.0429 H 0 0 1.3512 3.4928 0.3867 H 0 0 0.8817 4.1232 -2.8561 H 0 0 -3.5202 1.1973 -2.4155 H 0 0 -0.0313 -1.6236 -5.7789 H 0 0 0.2716 2.0382 -5.0494 H 0 0 3.1980 0.7539 4.2876 H 0 0 1.0980 3.1451 4.1572 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 72 > 2.91853 > -12.4149 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0323 -4.3515 1.1520 N 0 0 -0.8769 -3.1483 0.5513 C 0 0 -0.6921 -4.4760 2.4675 C 0 0 -0.4150 -1.9988 1.0781 N 0 0 -0.1971 -3.3310 3.1116 C 0 0 -0.0896 -2.1633 2.3697 C 0 0 0.2235 -3.1231 4.4035 N 0 0 0.5767 -1.8564 4.4486 C 0 0 0.4101 -1.2319 3.2404 N 0 0 -0.8357 -5.6834 3.1252 N 0 0 -2.3516 0.8410 -5.1379 P 0 0 -0.9510 1.0555 -4.3677 O 0 0 -0.3843 0.4106 -3.0013 P 0 0 1.0156 1.1705 -2.7428 O 0 0 1.3591 2.7121 -2.4084 P 0 0 0.8017 1.1877 0.8869 C 0 0 1 0 0 0 1.4666 0.2639 1.7630 O 0 0 -0.0828 2.0444 1.7789 C 0 0 2 0 0 0 0.7024 0.1661 2.9796 C 0 0 1 0 0 0 -0.5422 1.0297 2.8053 C 0 0 1 0 0 0 1.8285 1.9719 0.0847 C 0 0 1.1750 2.8610 -0.8092 O 0 0 2.9569 2.8093 -2.6429 O 0 0 0.5709 3.7058 -3.2132 O 0 0 -1.3732 1.0039 -1.8687 O 0 0 -0.2839 -1.0870 -3.0150 O 0 0 -2.3082 -0.6850 -5.6657 O 0 0 -3.5742 1.1906 -4.3406 O 0 0 -2.1758 1.7072 -6.4917 O 0 0 -0.9273 1.6491 4.0206 O 0 0 -1.1710 2.5912 1.0591 O 0 0 -1.1635 -3.1065 -0.4940 H 0 0 0.9559 -1.3419 5.3213 H 0 0 -1.1973 -6.4850 2.6266 H 0 0 -0.5844 -5.7730 4.1004 H 0 0 0.1818 0.6093 0.1927 H 0 0 0.4764 2.8631 2.2474 H 0 0 1.3397 0.5260 3.7962 H 0 0 -1.4061 0.4644 2.4372 H 0 0 2.4848 1.2797 -0.4538 H 0 0 2.4742 2.5587 0.7470 H 0 0 3.5533 2.1790 -2.1866 H 0 0 -1.4943 1.9751 -1.8045 H 0 0 -2.5082 -1.4103 -5.0365 H 0 0 -1.4052 1.5288 -7.0717 H 0 0 -0.1756 2.1719 4.3475 H 0 0 -1.7570 3.0248 1.7027 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 73 > 2.92931 > -12.40412 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1552 -2.8656 4.8632 N 0 0 -1.7828 -1.5977 4.5679 C 0 0 -1.9293 -3.8461 3.9416 C 0 0 -1.1952 -1.1315 3.4497 N 0 0 -1.3199 -3.4631 2.7363 C 0 0 -0.9938 -2.1246 2.5700 C 0 0 -0.9583 -4.1905 1.6279 N 0 0 -0.4212 -3.3152 0.8052 C 0 0 -0.4247 -2.0486 1.3275 N 0 0 -2.2870 -5.1563 4.1981 N 0 0 2.2271 1.6090 -3.5735 P 0 0 0.9061 1.3957 -4.4761 O 0 0 -0.6483 1.2615 -4.0657 P 0 0 -1.0169 2.6883 -3.4068 O 0 0 -1.5846 3.0499 -1.9398 P 0 0 -0.1143 1.3858 1.2055 C 0 0 1 0 0 0 -0.8327 0.2076 0.7901 O 0 0 1.3562 1.0962 0.9407 C 0 0 2 0 0 0 0.1075 -0.8749 0.6625 C 0 0 1 0 0 0 1.4279 -0.3857 1.2420 C 0 0 1 0 0 0 -0.6673 2.6027 0.4761 C 0 0 -0.4812 2.4472 -0.9253 O 0 0 -1.3715 4.6498 -1.8416 O 0 0 -2.9932 2.5900 -1.6968 O 0 0 -1.4130 1.2972 -5.4893 O 0 0 -0.9724 0.0680 -3.2147 O 0 0 3.4287 1.5025 -4.6488 O 0 0 2.2342 2.8486 -2.7290 O 0 0 2.3490 0.2238 -2.7496 O 0 0 2.5423 -0.9998 0.6208 O 0 0 2.1846 1.8523 1.8034 O 0 0 -1.9854 -0.8596 5.3365 H 0 0 -0.0160 -3.5400 -0.1721 H 0 0 -2.7195 -5.3933 5.0807 H 0 0 -2.1148 -5.8820 3.5154 H 0 0 -0.2919 1.5189 2.2801 H 0 0 1.6506 1.3044 -0.0938 H 0 0 0.1921 -1.1118 -0.4053 H 0 0 1.5119 -0.5601 2.3210 H 0 0 -0.1538 3.5157 0.7924 H 0 0 -1.7361 2.7075 0.6902 H 0 0 -0.4781 5.0185 -2.0085 H 0 0 -1.2460 2.0474 -6.0987 H 0 0 3.6191 2.2734 -5.2246 H 0 0 3.0727 0.1325 -2.0942 H 0 0 2.4492 -0.8978 -0.3410 H 0 0 3.0961 1.5358 1.6825 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 74 > 2.93489 > -12.39854 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1453 -2.2877 2.5798 N 0 0 -2.7138 -1.0048 2.5542 C 0 0 -2.3346 -3.2617 2.0741 C 0 0 -1.5505 -0.5176 2.0830 N 0 0 -1.0952 -2.8568 1.5547 C 0 0 -0.7857 -1.5047 1.5921 C 0 0 -0.0687 -3.5721 0.9861 N 0 0 0.8453 -2.6756 0.6824 C 0 0 0.4564 -1.4075 1.0252 N 0 0 -2.7300 -4.5862 2.0804 N 0 0 1.5245 -0.4414 -3.5736 P 0 0 0.0884 0.1114 -4.0578 O 0 0 -1.2531 0.4355 -3.2216 P 0 0 -0.8616 1.6882 -2.2831 O 0 0 -1.7377 2.5080 -1.2029 P 0 0 0.5469 2.0245 0.9085 C 0 0 1 0 0 0 0.4038 0.7847 0.1883 O 0 0 1.8382 1.8805 1.6990 C 0 0 2 0 0 0 1.2411 -0.2091 0.8027 C 0 0 1 0 0 0 1.8099 0.4125 2.0699 C 0 0 1 0 0 0 0.5753 3.1886 -0.0765 C 0 0 -0.7251 3.5658 -0.5221 O 0 0 -2.6796 3.4470 -2.1243 O 0 0 -2.5020 1.6529 -0.2336 O 0 0 -2.2398 1.0806 -4.3274 O 0 0 -1.8256 -0.7411 -2.4858 O 0 0 2.1996 0.7885 -2.7740 O 0 0 1.4819 -1.7327 -2.8098 O 0 0 2.3849 -0.5106 -4.9406 O 0 0 3.1046 -0.0810 2.3659 O 0 0 1.8301 2.7138 2.8424 O 0 0 -3.3981 -0.2727 2.9693 H 0 0 1.7981 -2.8851 0.2154 H 0 0 -3.6306 -4.8371 2.4649 H 0 0 -2.1274 -5.3065 1.7062 H 0 0 -0.3167 2.1259 1.5773 H 0 0 2.7202 2.1233 1.0940 H 0 0 2.0311 -0.4637 0.0860 H 0 0 1.1803 0.2424 2.9507 H 0 0 1.1803 2.9546 -0.9578 H 0 0 1.0022 4.0759 0.4018 H 0 0 -2.2576 4.0384 -2.7832 H 0 0 -1.9287 1.8515 -4.8478 H 0 0 1.9257 0.9564 -1.8479 H 0 0 2.4668 0.2979 -5.4897 H 0 0 3.6762 0.0797 1.5960 H 0 0 2.6175 2.4931 3.3686 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 75 > 2.93518 > -12.39825 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7685 -5.8977 3.8768 N 0 0 -1.7226 -5.7445 2.5322 C 0 0 -1.6916 -4.7870 4.6659 C 0 0 -1.6090 -4.6087 1.8172 N 0 0 -1.5700 -3.5485 4.0169 C 0 0 -1.5391 -3.5431 2.6300 C 0 0 -1.4663 -2.2685 4.5068 N 0 0 -1.3708 -1.5008 3.4420 C 0 0 -1.4196 -2.2248 2.2806 N 0 0 -1.7316 -4.8923 6.0435 N 0 0 2.7870 2.2402 -4.5580 P 0 0 2.3351 2.6648 -3.0697 O 0 0 1.6194 3.9916 -2.4960 P 0 0 0.0690 3.8510 -2.9234 O 0 0 -0.9843 2.6397 -2.7485 P 0 0 -1.1781 0.5284 0.2746 C 0 0 1 0 0 0 -2.0459 -0.4600 0.8521 O 0 0 -0.0808 -0.2466 -0.4405 C 0 0 2 0 0 0 -1.3283 -1.7066 0.9279 C 0 0 1 0 0 0 0.1034 -1.4277 0.4878 C 0 0 1 0 0 0 -1.9804 1.4456 -0.6364 C 0 0 -1.1390 2.4652 -1.1502 O 0 0 -2.3885 3.3033 -3.1999 O 0 0 -0.6219 1.3897 -3.4971 O 0 0 1.6000 3.7434 -0.8982 O 0 0 2.2655 5.2819 -2.9098 O 0 0 3.8557 3.3655 -5.0072 O 0 0 3.2859 0.8299 -4.6831 O 0 0 1.4970 2.5668 -5.4761 O 0 0 0.6772 -2.5379 -0.1798 O 0 0 1.1029 0.5185 -0.5598 O 0 0 -1.7860 -6.6605 1.9548 H 0 0 -1.2634 -0.4247 3.4547 H 0 0 -1.8197 -5.8031 6.4729 H 0 0 -1.6733 -4.0678 6.6258 H 0 0 -0.7451 1.1248 1.0887 H 0 0 -0.3916 -0.5728 -1.4399 H 0 0 -1.8365 -2.4167 0.2652 H 0 0 0.7615 -1.1681 1.3256 H 0 0 -2.7914 1.9201 -0.0737 H 0 0 -2.4548 0.8777 -1.4453 H 0 0 -2.6788 4.1353 -2.7692 H 0 0 1.1971 2.9187 -0.5519 H 0 0 4.7809 3.2946 -4.6894 H 0 0 1.1199 3.4720 -5.4595 H 0 0 0.1048 -2.7719 -0.9301 H 0 0 1.7905 -0.0645 -0.9245 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 76 > 2.95111 > -12.38232 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3176 -5.0018 1.7422 N 0 0 0.4861 -4.2470 0.9558 C 0 0 -1.2317 -4.3752 2.5385 C 0 0 0.5252 -2.9063 0.8314 N 0 0 -1.2743 -2.9731 2.4812 C 0 0 -0.3899 -2.3307 1.6267 C 0 0 -2.0564 -2.0570 3.1432 N 0 0 -1.6534 -0.8827 2.7062 C 0 0 -0.6511 -0.9952 1.7799 N 0 0 -2.0701 -5.1024 3.3632 N 0 0 -0.2670 -0.9906 -3.3262 P 0 0 0.6755 0.2207 -2.8323 O 0 0 1.1649 1.5755 -3.5574 P 0 0 -0.0647 2.6087 -3.3974 O 0 0 -1.0629 2.9131 -2.1655 P 0 0 -0.3268 2.3893 1.3216 C 0 0 1 0 0 0 -0.8898 1.1540 0.8444 O 0 0 1.1613 2.1304 1.4984 C 0 0 2 0 0 0 0.0433 0.0911 1.1126 C 0 0 1 0 0 0 1.1669 0.6862 1.9507 C 0 0 1 0 0 0 -0.6661 3.5202 0.3575 C 0 0 -0.0930 3.2706 -0.9221 O 0 0 -1.7149 4.3389 -2.5646 O 0 0 -2.0672 1.8293 -1.8994 O 0 0 2.2814 2.1599 -2.5449 O 0 0 1.6506 1.3980 -4.9666 O 0 0 0.5357 -1.6673 -4.5543 O 0 0 -0.6696 -1.9535 -2.2474 O 0 0 -1.5104 -0.2596 -4.0562 O 0 0 2.4101 0.0584 1.6898 O 0 0 1.7130 2.9923 2.4762 O 0 0 1.1933 -4.7979 0.3452 H 0 0 -2.0471 0.0722 3.0271 H 0 0 -2.0056 -6.1112 3.3789 H 0 0 -2.7460 -4.6345 3.9517 H 0 0 -0.7944 2.6109 2.2896 H 0 0 1.7275 2.2555 0.5704 H 0 0 0.3981 -0.2858 0.1465 H 0 0 0.9767 0.6125 3.0280 H 0 0 -0.2660 4.4705 0.7240 H 0 0 -1.7523 3.6218 0.2589 H 0 0 -1.1189 5.0907 -2.7684 H 0 0 2.0331 2.3240 -1.6113 H 0 0 1.2659 -2.2915 -4.3563 H 0 0 -1.3292 0.3689 -4.7871 H 0 0 2.5880 0.1184 0.7358 H 0 0 2.6268 2.7014 2.6380 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 77 > 2.95527 > -12.37816 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3400 -3.6808 1.1742 N 0 0 -1.3321 -2.3454 0.9537 C 0 0 -0.2442 -4.2563 1.7482 C 0 0 -0.3610 -1.4539 1.2259 N 0 0 0.8295 -3.4104 2.0679 C 0 0 0.6999 -2.0584 1.7827 C 0 0 2.0512 -3.6690 2.6419 N 0 0 2.6537 -2.5011 2.7041 C 0 0 1.8788 -1.4935 2.1903 N 0 0 -0.2069 -5.6156 1.9972 N 0 0 -3.2569 0.7536 -5.1345 P 0 0 -2.0866 0.0331 -4.2887 O 0 0 -1.5416 0.2670 -2.7882 P 0 0 -1.2683 1.8556 -2.6919 O 0 0 -0.8469 2.7716 -1.4306 P 0 0 1.0355 1.6658 1.2353 C 0 0 1 0 0 0 1.7903 0.4838 0.9064 O 0 0 1.5230 2.0869 2.6090 C 0 0 2 0 0 0 2.2751 -0.0977 2.1310 C 0 0 1 0 0 0 1.7206 0.7413 3.2763 C 0 0 1 0 0 0 1.2439 2.7192 0.1589 C 0 0 0.6376 2.2612 -1.0457 O 0 0 -0.5914 4.2240 -2.0946 O 0 0 -1.8438 2.7698 -0.3075 O 0 0 -2.8495 0.0482 -1.8635 O 0 0 -0.3691 -0.5913 -2.4115 O 0 0 -4.6251 0.3475 -4.3776 O 0 0 -3.0664 2.2300 -5.3274 O 0 0 -3.3149 -0.1029 -6.5040 O 0 0 2.6283 0.8201 4.3615 O 0 0 0.5539 2.8716 3.2766 O 0 0 -2.2283 -1.9416 0.4955 H 0 0 3.6419 -2.3247 3.1076 H 0 0 -1.0005 -6.1904 1.7490 H 0 0 0.6055 -6.0399 2.4243 H 0 0 -0.0227 1.3782 1.2664 H 0 0 2.4618 2.6517 2.5588 H 0 0 3.3707 -0.0729 2.0938 H 0 0 0.7715 0.3530 3.6649 H 0 0 2.3089 2.8605 -0.0503 H 0 0 0.8139 3.6834 0.4483 H 0 0 0.0303 4.2953 -2.8499 H 0 0 -3.6545 0.5773 -2.0476 H 0 0 -5.4657 0.7638 -4.6643 H 0 0 -3.4391 -1.0744 -6.4495 H 0 0 3.4700 1.1763 4.0298 H 0 0 0.8677 3.0075 4.1868 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 78 > 2.95533 > -12.3781 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.5951 -5.1629 4.0744 N 0 0 -2.5730 -4.9894 2.7317 C 0 0 -2.0871 -4.1783 4.8707 C 0 0 -2.1058 -3.9420 2.0251 N 0 0 -1.5724 -3.0404 4.2310 C 0 0 -1.6185 -2.9982 2.8455 C 0 0 -0.9979 -1.8965 4.7296 N 0 0 -0.6985 -1.1741 3.6711 C 0 0 -1.0580 -1.7950 2.5049 N 0 0 -2.0840 -4.3102 6.2464 N 0 0 0.2703 1.2292 -5.4040 P 0 0 -0.1857 2.7755 -5.3608 O 0 0 -0.0311 3.9453 -4.2614 P 0 0 -0.4138 3.2526 -2.8563 O 0 0 -0.4102 3.8204 -1.3444 P 0 0 0.3556 0.6536 0.6922 C 0 0 1 0 0 0 -0.8988 0.1338 1.1712 O 0 0 1.3235 -0.5211 0.6142 C 0 0 2 0 0 0 -0.8789 -1.3012 1.1477 C 0 0 1 0 0 0 0.4359 -1.7438 0.5152 C 0 0 1 0 0 0 0.1062 1.3280 -0.6527 C 0 0 -0.6581 2.5117 -0.4270 O 0 0 1.1411 4.1955 -1.0805 O 0 0 -1.3695 4.9489 -1.1028 O 0 0 1.5674 4.1653 -4.1563 O 0 0 -0.8047 5.1935 -4.5731 O 0 0 -0.5151 0.5539 -4.1629 O 0 0 0.0607 0.5342 -6.7172 O 0 0 1.8047 1.2504 -4.8955 O 0 0 0.2279 -2.0960 -0.8490 O 0 0 2.0520 -0.5736 1.8402 O 0 0 -2.9887 -5.8040 2.1486 H 0 0 -0.2236 -0.2028 3.6965 H 0 0 -2.4623 -5.1470 6.6688 H 0 0 -1.7045 -3.5805 6.8344 H 0 0 0.6851 1.4042 1.4202 H 0 0 2.0453 -0.4217 -0.2025 H 0 0 -1.7516 -1.6294 0.5714 H 0 0 0.8643 -2.6238 1.0060 H 0 0 -0.4800 0.6965 -1.3244 H 0 0 1.0543 1.5840 -1.1363 H 0 0 1.3767 4.6851 -0.2640 H 0 0 2.1381 3.3954 -3.9473 H 0 0 -1.4605 0.3168 -4.2727 H 0 0 2.5098 1.5016 -5.5294 H 0 0 -0.2800 -1.3899 -1.2798 H 0 0 2.6465 -1.3417 1.7925 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 79 > 2.95742 > -12.37601 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4956 -3.5759 3.1255 N 0 0 -2.6061 -2.2382 2.9489 C 0 0 -1.2902 -4.1702 2.8900 C 0 0 -1.6638 -1.3602 2.5560 N 0 0 -0.2373 -3.3396 2.4753 C 0 0 -0.4965 -1.9838 2.3329 C 0 0 1.0726 -3.6167 2.1650 N 0 0 1.5996 -2.4558 1.8395 C 0 0 0.6881 -1.4361 1.9200 N 0 0 -1.1280 -5.5328 3.0561 N 0 0 -1.3594 -0.8296 -4.9164 P 0 0 -1.1555 0.6256 -4.2516 O 0 0 0.1366 1.3065 -3.5656 P 0 0 -0.4110 2.7042 -2.9762 O 0 0 0.2201 3.7746 -1.9463 P 0 0 -0.5211 1.7274 1.3248 C 0 0 1 0 0 0 -0.0796 0.4709 0.7783 O 0 0 0.5755 2.1775 2.2780 C 0 0 2 0 0 0 0.9693 -0.0460 1.6169 C 0 0 1 0 0 0 1.0434 0.8530 2.8441 C 0 0 1 0 0 0 -0.8256 2.6982 0.1924 C 0 0 0.3597 2.9825 -0.5434 O 0 0 1.7517 3.9267 -2.4430 O 0 0 -0.5296 5.0731 -1.8641 O 0 0 0.3867 0.3986 -2.2525 O 0 0 1.3293 1.4316 -4.4686 O 0 0 -0.4554 -0.8071 -6.2551 O 0 0 -1.0897 -1.9880 -4.0009 O 0 0 -2.8711 -0.7766 -5.4872 O 0 0 2.3598 0.9357 3.3611 O 0 0 0.0561 3.0281 3.2824 O 0 0 -3.5860 -1.8194 3.1511 H 0 0 2.6261 -2.2951 1.5388 H 0 0 -1.9125 -6.0971 3.3531 H 0 0 -0.2341 -5.9715 2.8812 H 0 0 -1.4528 1.5381 1.8729 H 0 0 1.3929 2.7001 1.7684 H 0 0 1.8984 -0.0179 1.0343 H 0 0 0.3877 0.5210 3.6573 H 0 0 -1.2249 3.6378 0.5869 H 0 0 -1.5596 2.2568 -0.4901 H 0 0 2.3073 3.1220 -2.5188 H 0 0 -0.3513 0.2623 -1.6209 H 0 0 0.5125 -0.9446 -6.1757 H 0 0 -3.1208 -0.0510 -6.0981 H 0 0 2.9476 1.2479 2.6524 H 0 0 0.7645 3.1772 3.9318 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 80 > 2.97369 > -12.35974 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2616 -5.2919 2.4060 N 0 0 1.2756 -4.4871 2.0093 C 0 0 -0.9822 -4.7519 2.5578 C 0 0 1.2447 -3.1708 1.7247 N 0 0 -1.1219 -3.3816 2.2892 C 0 0 0.0055 -2.6813 1.8860 C 0 0 -2.2126 -2.5477 2.3507 N 0 0 -1.7592 -1.3646 1.9945 C 0 0 -0.4239 -1.3960 1.6920 N 0 0 -2.0489 -5.5327 2.9608 N 0 0 -2.6593 0.3376 -2.4412 P 0 0 -1.0519 0.2071 -2.4815 O 0 0 0.0387 0.6286 -3.5922 P 0 0 0.1217 2.2370 -3.5111 O 0 0 0.9487 3.2661 -2.5844 P 0 0 -0.2999 1.9164 0.8748 C 0 0 1 0 0 0 -0.3804 0.5637 0.3936 O 0 0 0.9306 1.9630 1.7663 C 0 0 2 0 0 0 0.3964 -0.2783 1.2642 C 0 0 1 0 0 0 0.8769 0.5956 2.4158 C 0 0 1 0 0 0 -0.2755 2.8769 -0.3051 C 0 0 0.8899 2.6557 -1.0897 O 0 0 2.4841 3.0121 -3.0265 O 0 0 0.5121 4.6978 -2.7054 O 0 0 1.4330 0.1217 -2.9490 O 0 0 -0.2390 0.0881 -4.9650 O 0 0 -3.1707 -0.4739 -3.7409 O 0 0 -3.2790 -0.1111 -1.1499 O 0 0 -2.9412 1.8822 -2.8233 O 0 0 2.1468 0.1893 2.8943 O 0 0 0.8290 3.0045 2.7185 O 0 0 2.2419 -4.9690 1.9072 H 0 0 -2.3497 -0.4602 1.9383 H 0 0 -1.9064 -6.5165 3.1448 H 0 0 -2.9698 -5.1311 3.0740 H 0 0 -1.2076 2.1128 1.4599 H 0 0 1.8604 2.0965 1.2015 H 0 0 1.2267 -0.6824 0.6730 H 0 0 0.1850 0.5936 3.2661 H 0 0 -0.2686 3.9148 0.0417 H 0 0 -1.1560 2.7197 -0.9345 H 0 0 2.8437 2.1005 -2.9916 H 0 0 1.6602 0.3962 -2.0350 H 0 0 -4.1315 -0.6388 -3.8486 H 0 0 -2.5669 2.2408 -3.6559 H 0 0 2.7698 0.1941 2.1479 H 0 0 1.5750 2.9086 3.3350 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 81 > 2.99571 > -12.33772 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6517 -3.4474 1.6521 N 0 0 -2.6383 -2.1152 1.4118 C 0 0 -1.4700 -4.0781 1.9114 C 0 0 -1.5864 -1.2752 1.3871 N 0 0 -0.3093 -3.2884 1.9086 C 0 0 -0.4457 -1.9327 1.6453 C 0 0 1.0090 -3.6078 2.1295 N 0 0 1.6613 -2.4721 2.0046 C 0 0 0.8252 -1.4275 1.7086 N 0 0 -1.4328 -5.4363 2.1667 N 0 0 -0.4011 -1.1580 -2.8286 P 0 0 -0.5097 0.4156 -2.4944 O 0 0 -1.6782 1.4905 -2.7769 P 0 0 -1.0706 2.9081 -2.3051 O 0 0 0.4089 3.5490 -2.3416 P 0 0 0.1801 1.8193 0.6132 C 0 0 1 0 0 0 0.5885 0.4664 0.3559 O 0 0 0.0228 1.9319 2.1240 C 0 0 2 0 0 0 1.2527 -0.0532 1.5137 C 0 0 1 0 0 0 0.9376 0.8634 2.6941 C 0 0 1 0 0 0 1.2356 2.7626 0.0400 C 0 0 1.3095 2.6156 -1.3762 O 0 0 0.9579 3.1745 -3.8165 O 0 0 0.4613 5.0173 -2.0299 O 0 0 -1.7150 1.6035 -4.3891 O 0 0 -3.0020 1.1503 -2.1558 O 0 0 -1.5614 -1.8242 -1.9221 O 0 0 -0.4570 -1.5182 -4.2836 O 0 0 0.9544 -1.6112 -2.0728 O 0 0 2.1389 1.4458 3.1901 O 0 0 -1.3280 1.6049 2.4479 O 0 0 -3.6049 -1.6661 1.2112 H 0 0 2.7298 -2.3470 2.1170 H 0 0 -2.2914 -5.9700 2.1633 H 0 0 -0.5562 -5.9008 2.3614 H 0 0 -0.7730 1.9670 0.0974 H 0 0 0.2204 2.9423 2.4953 H 0 0 2.3264 -0.0782 1.2915 H 0 0 0.4838 0.3250 3.5329 H 0 0 2.2322 2.5260 0.4224 H 0 0 1.0119 3.8039 0.2924 H 0 0 1.0176 2.2301 -4.0739 H 0 0 -0.8938 1.8283 -4.8746 H 0 0 -2.4925 -1.7638 -2.2243 H 0 0 1.8192 -1.4090 -2.4889 H 0 0 2.5589 1.9476 2.4724 H 0 0 -1.4157 1.6557 3.4151 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 82 > 2.99661 > -12.33682 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1854 -5.1687 1.4169 N 0 0 1.1241 -4.3563 0.8761 C 0 0 -0.9209 -4.6054 1.9833 C 0 0 1.1352 -3.0112 0.8067 N 0 0 -1.0060 -3.2045 1.9648 C 0 0 0.0318 -2.4991 1.3735 C 0 0 -1.9648 -2.3427 2.4410 N 0 0 -1.5210 -1.1392 2.1461 C 0 0 -0.3200 -1.1808 1.4902 N 0 0 -1.9073 -5.3931 2.5464 N 0 0 -1.8332 -0.9002 -2.7152 P 0 0 -0.3369 -0.3357 -2.5054 O 0 0 0.3811 0.9862 -3.0896 P 0 0 -0.5290 2.2121 -2.5684 O 0 0 -0.1687 3.7180 -2.1164 P 0 0 -0.1950 2.1715 1.2942 C 0 0 1 0 0 0 -0.4390 0.9733 0.5367 O 0 0 1.2451 2.0576 1.7609 C 0 0 2 0 0 0 0.4576 -0.0489 1.0172 C 0 0 1 0 0 0 1.3230 0.5831 2.1032 C 0 0 1 0 0 0 -0.5241 3.4023 0.4610 C 0 0 0.4000 3.5643 -0.6098 O 0 0 1.1494 4.0794 -2.9812 O 0 0 -1.2918 4.7028 -2.2722 O 0 0 1.7336 1.1048 -2.2125 O 0 0 0.6091 0.9748 -4.5731 O 0 0 -2.7702 0.0643 -1.8197 O 0 0 -2.2651 -1.0347 -4.1463 O 0 0 -1.8383 -2.2907 -1.8914 O 0 0 2.6562 0.1040 2.0573 O 0 0 1.4822 2.8764 2.8895 O 0 0 1.9814 -4.8581 0.4405 H 0 0 -2.0259 -0.2129 2.3835 H 0 0 -1.8095 -6.3992 2.5380 H 0 0 -2.7272 -4.9732 2.9631 H 0 0 -0.8781 2.1587 2.1540 H 0 0 1.9662 2.3199 0.9787 H 0 0 1.0474 -0.3979 0.1632 H 0 0 0.9405 0.3929 3.1131 H 0 0 -0.4711 4.3045 1.0782 H 0 0 -1.5408 3.3158 0.0621 H 0 0 1.9298 3.4878 -2.9257 H 0 0 1.6645 1.1833 -1.2383 H 0 0 -3.0174 0.9454 -2.1727 H 0 0 -1.5923 -2.2804 -0.9430 H 0 0 3.0113 0.2749 1.1685 H 0 0 2.3726 2.6665 3.2194 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 83 > 3.0605 > -12.27293 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9840 -3.7908 2.2977 N 0 0 -1.9848 -2.4874 1.9314 C 0 0 -0.8554 -4.3125 2.8593 C 0 0 -0.9944 -1.5815 2.0406 N 0 0 0.2396 -3.4481 3.0162 C 0 0 0.0969 -2.1341 2.5926 C 0 0 1.4939 -3.6543 3.5390 N 0 0 2.1011 -2.4915 3.4386 C 0 0 1.2991 -1.5389 2.8665 N 0 0 -0.8079 -5.6359 3.2559 N 0 0 -2.6660 -0.0191 -5.1126 P 0 0 -1.1867 0.5366 -5.4374 O 0 0 -0.4423 1.8910 -4.9725 P 0 0 -0.2614 1.7310 -3.3778 O 0 0 0.4691 2.6667 -2.2849 P 0 0 0.5330 1.4932 1.4563 C 0 0 1 0 0 0 1.2502 0.2496 1.3307 O 0 0 0.9393 2.0696 2.8019 C 0 0 2 0 0 0 1.6850 -0.1579 2.6416 C 0 0 1 0 0 0 1.0734 0.8165 3.6397 C 0 0 1 0 0 0 0.8767 2.4033 0.2870 C 0 0 0.3072 1.8535 -0.8969 O 0 0 2.0380 2.5118 -2.6456 O 0 0 -0.0264 4.0838 -2.2534 O 0 0 1.0568 1.7103 -5.5498 O 0 0 -1.1252 3.1568 -5.4018 O 0 0 -2.6456 -0.3643 -3.5346 O 0 0 -3.7883 0.8815 -5.5392 O 0 0 -2.6855 -1.4770 -5.8113 O 0 0 1.9131 1.0199 4.7627 O 0 0 -0.0569 2.9383 3.3062 O 0 0 -2.9080 -2.1260 1.4916 H 0 0 3.1115 -2.2817 3.7627 H 0 0 -1.6198 -6.2252 3.1312 H 0 0 0.0269 -6.0184 3.6790 H 0 0 -0.5385 1.2568 1.4318 H 0 0 1.8876 2.6176 2.7465 H 0 0 2.7810 -0.1191 2.6498 H 0 0 0.0961 0.4878 4.0119 H 0 0 1.9606 2.4710 0.1478 H 0 0 0.4655 3.4059 0.4413 H 0 0 2.4238 1.6119 -2.7016 H 0 0 1.5614 0.9033 -5.3125 H 0 0 -2.7444 0.3669 -2.8883 H 0 0 -1.9882 -2.1248 -5.5745 H 0 0 2.7781 1.3304 4.4455 H 0 0 0.2009 3.1816 4.2117 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 84 > 3.06379 > -12.26964 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9738 -3.1172 0.7050 N 0 0 -1.9605 -1.7658 0.6318 C 0 0 -0.9640 -3.7463 1.3726 C 0 0 -1.0584 -0.9045 1.1384 N 0 0 0.0304 -2.9354 1.9419 C 0 0 -0.0815 -1.5617 1.7823 C 0 0 1.1568 -3.2480 2.6645 N 0 0 1.7220 -2.0908 2.9344 C 0 0 1.0140 -1.0385 2.4159 N 0 0 -0.9330 -5.1244 1.4752 N 0 0 -1.1385 -1.5435 -4.9479 P 0 0 -0.8769 -0.0654 -4.3555 O 0 0 -0.8137 0.4636 -2.8322 P 0 0 -0.5357 2.0505 -2.9591 O 0 0 -0.4377 3.1745 -1.8017 P 0 0 0.5005 2.1451 1.3227 C 0 0 1 0 0 0 1.3137 0.9606 1.2189 O 0 0 0.5425 2.5373 2.7877 C 0 0 2 0 0 0 1.3992 0.3561 2.5229 C 0 0 1 0 0 0 0.5180 1.1778 3.4570 C 0 0 1 0 0 0 1.0347 3.2124 0.3801 C 0 0 0.8724 2.7506 -0.9567 O 0 0 0.0395 4.4956 -2.6019 O 0 0 -1.7006 3.3504 -1.0086 O 0 0 -2.3508 0.3894 -2.3369 O 0 0 0.1595 -0.2702 -1.9560 O 0 0 -1.1955 -1.3428 -6.5498 O 0 0 -0.1646 -2.5891 -4.4881 O 0 0 -2.6761 -1.8543 -4.5565 O 0 0 1.0431 1.2270 4.7720 O 0 0 -0.5800 3.3216 3.1402 O 0 0 -2.7879 -1.3187 0.0920 H 0 0 2.6384 -1.9562 3.4929 H 0 0 -1.6666 -5.6744 1.0496 H 0 0 -0.1827 -5.5872 1.9701 H 0 0 -0.5166 1.8684 1.0194 H 0 0 1.4543 3.0918 3.0403 H 0 0 2.4525 0.3837 2.8274 H 0 0 -0.5062 0.7936 3.5251 H 0 0 2.1062 3.3718 0.5373 H 0 0 0.5164 4.1678 0.5115 H 0 0 0.8439 4.4441 -3.1608 H 0 0 -3.0387 0.8578 -2.8560 H 0 0 -0.3539 -1.2706 -7.0481 H 0 0 -3.3729 -1.2225 -4.8340 H 0 0 1.9451 1.5870 4.7282 H 0 0 -0.5615 3.4369 4.1056 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 85 > 3.08152 > -12.25191 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3713 -4.9219 3.9283 N 0 0 0.6999 -4.1001 4.0318 C 0 0 -1.4784 -4.4754 3.2673 C 0 0 0.8503 -2.8485 3.5572 N 0 0 -1.4252 -3.1785 2.7338 C 0 0 -0.2581 -2.4507 2.9135 C 0 0 -2.3503 -2.4422 2.0331 N 0 0 -1.7607 -1.2901 1.7935 C 0 0 -0.4880 -1.2497 2.2971 N 0 0 -2.5973 -5.2763 3.1379 N 0 0 0.4382 0.2397 -5.8241 P 0 0 -0.4251 0.2836 -4.4629 O 0 0 -1.3756 1.4150 -3.8158 P 0 0 -0.4012 2.6688 -3.5272 O 0 0 0.7410 2.9018 -2.4101 P 0 0 0.0512 1.9615 1.2808 C 0 0 1 0 0 0 0.2457 0.5651 0.9851 O 0 0 0.6368 2.1698 2.6659 C 0 0 2 0 0 0 0.4445 -0.1393 2.2255 C 0 0 1 0 0 0 0.2584 0.8728 3.3487 C 0 0 1 0 0 0 0.7251 2.8008 0.2073 C 0 0 -0.0120 2.6536 -1.0022 O 0 0 1.6996 1.6080 -2.5655 O 0 0 1.4533 4.2186 -2.5226 O 0 0 -2.2790 1.9182 -5.0588 O 0 0 -2.1665 0.9552 -2.6255 O 0 0 1.3547 -1.0833 -5.6859 O 0 0 -0.3682 0.3044 -7.0885 O 0 0 1.5022 1.4452 -5.6586 O 0 0 1.0992 0.5957 4.4550 O 0 0 0.0554 3.2913 3.3024 O 0 0 1.5500 -4.5061 4.5694 H 0 0 -2.2069 -0.4587 1.2648 H 0 0 -2.5975 -6.2038 3.5400 H 0 0 -3.4171 -4.9423 2.6495 H 0 0 -1.0303 2.1499 1.2718 H 0 0 1.7248 2.3053 2.6385 H 0 0 1.4565 -0.5603 2.2046 H 0 0 -0.7737 0.9103 3.7175 H 0 0 1.7557 2.4677 0.0445 H 0 0 0.7267 3.8613 0.4763 H 0 0 1.3008 0.7139 -2.5052 H 0 0 -1.8323 2.2411 -5.8701 H 0 0 0.9564 -1.9584 -5.8794 H 0 0 2.0795 1.4620 -4.8659 H 0 0 2.0186 0.5680 4.1399 H 0 0 0.3733 3.3019 4.2214 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 86 > 3.08433 > -12.2491 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4511 -3.9532 5.8566 N 0 0 -1.7826 -2.6521 5.6811 C 0 0 -0.7083 -4.5751 4.8958 C 0 0 -1.4757 -1.8352 4.6549 N 0 0 -0.3361 -3.8095 3.7796 C 0 0 -0.7450 -2.4844 3.7354 C 0 0 0.3922 -4.1274 2.6580 N 0 0 0.4256 -3.0208 1.9463 C 0 0 -0.2413 -1.9942 2.5605 N 0 0 -0.3456 -5.9021 5.0299 N 0 0 -0.6734 0.5808 -4.9592 P 0 0 -0.0141 1.7776 -4.1045 O 0 0 -0.3151 3.3609 -4.0454 P 0 0 0.7750 3.9419 -3.0057 O 0 0 0.9279 3.7126 -1.4144 P 0 0 0.6236 0.3540 0.2124 C 0 0 1 0 0 0 0.8603 -0.1983 1.5175 O 0 0 -0.8721 0.6261 0.1312 C 0 0 2 0 0 0 -0.3973 -0.6413 2.0607 C 0 0 1 0 0 0 -1.4321 -0.5174 0.9500 C 0 0 1 0 0 0 1.4834 1.5952 0.0256 C 0 0 1.2671 2.1400 -1.2657 O 0 0 2.3276 4.4442 -1.0670 O 0 0 -0.2435 4.1934 -0.6074 O 0 0 0.2054 3.9040 -5.4762 O 0 0 -1.7366 3.7191 -3.7230 O 0 0 -0.5897 1.0628 -6.4987 O 0 0 -0.0797 -0.7737 -4.7022 O 0 0 -2.2512 0.6819 -4.6206 O 0 0 -2.7200 -0.2183 1.4592 O 0 0 -1.3322 0.5906 -1.2065 O 0 0 -2.3751 -2.2099 6.4747 H 0 0 0.9138 -2.9075 0.9878 H 0 0 -0.6342 -6.4190 5.8491 H 0 0 0.2070 -6.3600 4.3178 H 0 0 0.9099 -0.3959 -0.5367 H 0 0 -1.1379 1.5964 0.5669 H 0 0 -0.6310 0.0054 2.9144 H 0 0 -1.5168 -1.4277 0.3450 H 0 0 2.5438 1.3377 0.1200 H 0 0 1.2718 2.3344 0.8073 H 0 0 3.1309 4.1925 -1.5705 H 0 0 1.1253 3.7052 -5.7519 H 0 0 0.2586 0.9617 -6.9805 H 0 0 -2.7145 1.5326 -4.7750 H 0 0 -2.6588 0.5986 1.9830 H 0 0 -2.3018 0.6616 -1.1823 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 87 > 3.09107 > -12.24236 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8397 -3.8943 0.5279 N 0 0 -1.3388 -2.8791 -0.2143 C 0 0 -1.4032 -4.0445 1.8120 C 0 0 -0.4336 -1.9471 0.1382 N 0 0 -0.4551 -3.1202 2.2780 C 0 0 -0.0355 -2.1252 1.4081 C 0 0 0.1822 -3.0006 3.4883 N 0 0 0.9766 -1.9590 3.3568 C 0 0 0.8629 -1.3729 2.1248 N 0 0 -1.8812 -5.0690 2.6073 N 0 0 -2.8202 -0.0710 -3.2931 P 0 0 -1.4034 0.1415 -2.5525 O 0 0 0.0277 0.6312 -3.1134 P 0 0 -0.0048 2.2369 -2.9517 O 0 0 -0.8161 3.2441 -1.9866 P 0 0 0.9397 1.9898 1.2672 C 0 0 1 0 0 0 0.6881 0.6206 0.9094 O 0 0 2.3005 1.9995 1.9372 C 0 0 2 0 0 0 1.6064 -0.2332 1.6185 C 0 0 1 0 0 0 2.2891 0.6624 2.6491 C 0 0 1 0 0 0 0.8708 2.8544 0.0170 C 0 0 -0.4652 2.8127 -0.4707 O 0 0 -0.0583 4.6583 -2.1959 O 0 0 -2.2899 3.3057 -2.2695 O 0 0 1.0569 0.1585 -1.9617 O 0 0 0.3791 0.1473 -4.4896 O 0 0 -3.8109 -0.5035 -2.0911 O 0 0 -3.3058 1.0781 -4.1255 O 0 0 -2.6149 -1.4526 -4.1078 O 0 0 3.6003 0.2210 2.9527 O 0 0 2.4151 3.0809 2.8417 O 0 0 -1.7186 -2.8083 -1.2279 H 0 0 1.6474 -1.5957 4.1230 H 0 0 -2.5639 -5.7144 2.2342 H 0 0 -1.5564 -5.1780 3.5585 H 0 0 0.1476 2.2917 1.9644 H 0 0 3.1203 2.0603 1.2114 H 0 0 2.3258 -0.6375 0.8953 H 0 0 1.7286 0.7373 3.5882 H 0 0 1.5500 2.4841 -0.7565 H 0 0 1.1238 3.8933 0.2491 H 0 0 0.9126 4.7044 -2.0657 H 0 0 1.3278 -0.7834 -1.9243 H 0 0 -4.1625 0.1912 -1.4946 H 0 0 -2.1129 -1.4347 -4.9503 H 0 0 4.1048 0.1701 2.1232 H 0 0 3.2499 2.9666 3.3273 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 88 > 3.14201 > -12.19142 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1175 -3.6885 2.8161 N 0 0 -2.1398 -2.4107 2.3685 C 0 0 -0.9508 -4.1865 3.3191 C 0 0 -1.1390 -1.5100 2.3420 N 0 0 0.1581 -3.3257 3.3328 C 0 0 -0.0110 -2.0388 2.8410 C 0 0 1.4494 -3.5125 3.7646 N 0 0 2.0522 -2.3636 3.5461 C 0 0 1.2106 -1.4383 2.9862 N 0 0 -0.8796 -5.4829 3.7943 N 0 0 -1.2824 0.3981 -6.4999 P 0 0 -1.9438 0.3241 -5.0309 O 0 0 -1.8220 1.2908 -3.7446 P 0 0 -0.2362 1.4422 -3.4893 O 0 0 0.5885 2.3523 -2.4425 P 0 0 0.4246 1.5103 1.3848 C 0 0 1 0 0 0 1.1048 0.2402 1.3360 O 0 0 0.8497 2.1628 2.6904 C 0 0 2 0 0 0 1.5789 -0.0737 2.6581 C 0 0 1 0 0 0 0.9882 0.9640 3.6030 C 0 0 1 0 0 0 0.8006 2.3356 0.1629 C 0 0 0.2249 1.7346 -0.9927 O 0 0 2.1201 1.8924 -2.6855 O 0 0 0.3537 3.8284 -2.5852 O 0 0 -2.2577 2.7409 -4.3118 O 0 0 -2.6050 0.8333 -2.5484 O 0 0 -1.7689 -0.9538 -7.2386 O 0 0 -1.5692 1.6585 -7.2627 O 0 0 0.2897 0.1291 -6.2345 O 0 0 1.8465 1.2317 4.6980 O 0 0 -0.1352 3.0671 3.1533 O 0 0 -3.0928 -2.0680 1.9803 H 0 0 3.0867 -2.1450 3.7742 H 0 0 -1.7021 -6.0702 3.7714 H 0 0 -0.0150 -5.8479 4.1707 H 0 0 -0.6531 1.3038 1.3719 H 0 0 1.7997 2.7018 2.5917 H 0 0 2.6745 -0.0263 2.6336 H 0 0 0.0145 0.6676 4.0096 H 0 0 1.8876 2.3666 0.0335 H 0 0 0.4159 3.3567 0.2493 H 0 0 2.3426 0.9390 -2.6255 H 0 0 -1.7867 3.1060 -5.0908 H 0 0 -2.6704 -0.9855 -7.6239 H 0 0 0.5561 -0.6838 -5.7547 H 0 0 2.7104 1.5092 4.3488 H 0 0 0.1329 3.3599 4.0411 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 89 > 3.16006 > -12.17337 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6579 -5.2420 2.2197 N 0 0 -0.2951 -4.5157 1.1362 C 0 0 -0.8567 -4.5957 3.4050 C 0 0 -0.0912 -3.1878 1.0427 N 0 0 -0.6680 -3.2050 3.4157 C 0 0 -0.2985 -2.5922 2.2275 C 0 0 -0.7803 -2.2764 4.4232 N 0 0 -0.4851 -1.1236 3.8608 C 0 0 -0.1938 -1.2613 2.5299 N 0 0 -1.2272 -5.2943 4.5384 N 0 0 -0.6165 -0.2771 -5.5243 P 0 0 -0.9323 1.0137 -4.6100 O 0 0 -0.0749 1.7215 -3.4405 P 0 0 -1.0637 2.8469 -2.8378 O 0 0 -0.9484 3.7767 -1.5220 P 0 0 0.1671 2.1223 1.8304 C 0 0 1 0 0 0 -0.6592 0.9419 1.8516 O 0 0 1.5197 1.6917 1.2755 C 0 0 2 0 0 0 0.1752 -0.2044 1.6090 C 0 0 1 0 0 0 1.6147 0.2618 1.7613 C 0 0 1 0 0 0 -0.5234 3.2030 1.0072 C 0 0 -0.7058 2.7284 -0.3201 O 0 0 0.4837 4.5075 -1.6991 O 0 0 -2.1047 4.7132 -1.3232 O 0 0 -0.0191 0.5970 -2.2798 O 0 0 1.2679 2.2344 -3.8726 O 0 0 -1.9476 -0.4862 -6.4154 O 0 0 0.6548 -0.1956 -6.3179 O 0 0 -0.6698 -1.5136 -4.4837 O 0 0 2.5064 -0.5046 0.9713 O 0 0 2.5592 2.4973 1.7998 O 0 0 -0.1498 -5.0808 0.2219 H 0 0 -0.4659 -0.1671 4.3652 H 0 0 -1.3514 -6.2965 4.4901 H 0 0 -1.3729 -4.8151 5.4167 H 0 0 0.2647 2.4756 2.8643 H 0 0 1.5664 1.7420 0.1818 H 0 0 -0.0377 -0.5564 0.5928 H 0 0 1.9670 0.2231 2.7988 H 0 0 0.0733 4.1207 0.9971 H 0 0 -1.5135 3.4232 1.4184 H 0 0 1.2820 3.9555 -1.8410 H 0 0 -0.8601 0.2173 -1.9474 H 0 0 -2.0791 0.0741 -7.2097 H 0 0 -1.4766 -1.6406 -3.9407 H 0 0 2.2006 -0.4738 0.0488 H 0 0 3.4025 2.1061 1.5143 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 90 > 3.17534 > -12.15809 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6530 -3.0290 2.3307 N 0 0 -2.5313 -1.6852 2.4415 C 0 0 -1.6378 -3.7331 1.7521 C 0 0 -1.5127 -0.8969 2.0487 N 0 0 -0.5253 -3.0025 1.3065 C 0 0 -0.5386 -1.6261 1.4829 C 0 0 0.6390 -3.4007 0.6946 N 0 0 1.3184 -2.2913 0.4989 C 0 0 0.6447 -1.1882 0.9532 N 0 0 -1.7155 -5.1064 1.6153 N 0 0 -1.6444 -1.8543 -2.4866 P 0 0 -0.7862 -0.4927 -2.3910 O 0 0 -1.2410 1.0545 -2.4562 P 0 0 0.1353 1.8830 -2.3087 O 0 0 0.4364 3.4518 -2.0835 P 0 0 0.0967 2.2156 1.3283 C 0 0 1 0 0 0 0.0466 1.0405 0.5004 O 0 0 1.4629 2.2015 1.9995 C 0 0 2 0 0 0 1.1331 0.1736 0.8632 C 0 0 1 0 0 0 1.7066 0.7153 2.1635 C 0 0 1 0 0 0 -0.1848 3.4493 0.4785 C 0 0 0.8173 3.6029 -0.5196 O 0 0 1.8650 3.6519 -2.8165 O 0 0 -0.6363 4.3798 -2.5756 O 0 0 -1.6438 1.2693 -4.0070 O 0 0 -2.3182 1.4258 -1.4794 O 0 0 -0.5460 -3.0382 -2.4577 O 0 0 -2.7115 -1.9862 -1.4383 O 0 0 -2.2040 -1.8918 -4.0016 O 0 0 3.0848 0.4186 2.2998 O 0 0 1.4217 2.8704 3.2461 O 0 0 -3.3674 -1.1771 2.9096 H 0 0 2.2933 -2.2262 0.0349 H 0 0 -2.5351 -5.5963 1.9470 H 0 0 -0.9632 -5.6242 1.1819 H 0 0 -0.7002 2.1240 2.0772 H 0 0 2.2422 2.6650 1.3840 H 0 0 1.8660 0.2051 0.0475 H 0 0 1.1902 0.3281 3.0496 H 0 0 -0.1794 4.3505 1.0994 H 0 0 -1.1673 3.3704 0.0034 H 0 0 2.6166 3.0806 -2.5505 H 0 0 -0.9913 1.0390 -4.7020 H 0 0 0.1790 -3.0297 -3.1180 H 0 0 -1.5673 -1.8266 -4.7447 H 0 0 3.5510 0.7682 1.5216 H 0 0 2.2778 2.7237 3.6833 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 91 > 3.22558 > -12.10785 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3507 -4.2343 0.0240 N 0 0 0.4216 -3.2527 -0.4984 C 0 0 -1.0263 -3.9894 1.1840 C 0 0 0.6347 -2.0092 -0.0281 N 0 0 -0.8686 -2.7195 1.7605 C 0 0 -0.0453 -1.8108 1.1120 C 0 0 -1.3977 -2.1631 2.9009 N 0 0 -0.9124 -0.9406 2.9425 C 0 0 -0.0876 -0.6794 1.8814 N 0 0 -1.8290 -4.9592 1.7546 N 0 0 -0.6482 -1.3001 -3.8613 P 0 0 -0.5791 -0.1229 -2.7623 O 0 0 -1.7238 0.6608 -1.9402 P 0 0 -0.9326 1.7959 -1.1174 O 0 0 -0.0532 3.0747 -1.5493 P 0 0 0.2662 2.8352 2.0505 C 0 0 1 0 0 0 -0.3889 1.6249 1.6230 O 0 0 1.7182 2.4704 2.3574 C 0 0 2 0 0 0 0.5830 0.5699 1.5977 C 0 0 1 0 0 0 1.6456 0.9758 2.6022 C 0 0 1 0 0 0 0.1041 3.8873 0.9539 C 0 0 0.7866 3.4798 -0.2285 O 0 0 1.0793 2.4463 -2.5183 O 0 0 -0.8382 4.1950 -2.1676 O 0 0 -2.5200 1.4918 -3.0750 O 0 0 -2.5930 -0.2210 -1.0913 O 0 0 -1.5855 -0.7211 -5.0425 O 0 0 0.6880 -1.8045 -4.3233 O 0 0 -1.5747 -2.4306 -3.1703 O 0 0 2.8859 0.3404 2.3515 O 0 0 2.1726 3.1618 3.5087 O 0 0 0.9346 -3.5022 -1.4210 H 0 0 -1.1245 -0.2072 3.7087 H 0 0 -1.9185 -5.8608 1.3066 H 0 0 -2.3302 -4.7744 2.6130 H 0 0 -0.2531 3.1839 2.9510 H 0 0 2.4003 2.7098 1.5343 H 0 0 0.9933 0.5115 0.5821 H 0 0 1.3574 0.7633 3.6381 H 0 0 0.5327 4.8418 1.2743 H 0 0 -0.9565 4.0430 0.7281 H 0 0 1.6315 1.7084 -2.1827 H 0 0 -2.0159 2.0909 -3.6658 H 0 0 -1.1946 -0.1079 -5.7006 H 0 0 -2.4679 -2.1819 -2.8502 H 0 0 3.1432 0.5240 1.4321 H 0 0 3.0553 2.8163 3.7257 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 92 > 3.23602 > -12.09741 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8293 -5.5075 4.9495 N 0 0 -1.7555 -5.5177 3.5975 C 0 0 -1.6108 -4.3332 5.6092 C 0 0 -1.4878 -4.4966 2.7611 N 0 0 -1.3218 -3.2044 4.8269 C 0 0 -1.2818 -3.3630 3.4493 C 0 0 -1.0521 -1.9011 5.1707 N 0 0 -0.8491 -1.2805 4.0279 C 0 0 -0.9856 -2.1210 2.9554 N 0 0 -1.6734 -4.2736 6.9887 N 0 0 0.5337 3.2222 -6.3053 P 0 0 1.2002 2.4830 -5.0360 O 0 0 1.9086 3.0576 -3.7050 P 0 0 0.7032 3.6635 -2.8189 O 0 0 -0.6473 2.9894 -2.2461 P 0 0 -0.3955 0.3232 0.6312 C 0 0 1 0 0 0 -1.3732 -0.4677 1.3257 O 0 0 0.6064 -0.6614 0.0449 C 0 0 2 0 0 0 -0.8209 -1.7774 1.5551 C 0 0 1 0 0 0 0.6363 -1.7322 1.1144 C 0 0 1 0 0 0 -1.0912 1.1866 -0.4098 C 0 0 -0.1345 1.9764 -1.0962 O 0 0 -1.3378 4.1945 -1.4177 O 0 0 -1.5282 2.3713 -3.2930 O 0 0 2.3430 1.7220 -2.9036 O 0 0 3.0348 4.0167 -3.9606 O 0 0 1.7085 4.1480 -6.9161 O 0 0 -0.1082 2.3013 -7.3019 O 0 0 -0.4831 4.2959 -5.6513 O 0 0 1.0725 -2.9781 0.5998 O 0 0 1.8763 -0.0629 -0.1320 O 0 0 -1.9368 -6.4778 3.1266 H 0 0 -0.6006 -0.2332 3.9208 H 0 0 -1.8852 -5.1098 7.5155 H 0 0 -1.5107 -3.4030 7.4763 H 0 0 0.1022 0.9756 1.3607 H 0 0 0.2721 -1.0655 -0.9181 H 0 0 -1.4111 -2.4894 0.9663 H 0 0 1.3159 -1.4530 1.9283 H 0 0 -1.8264 1.8399 0.0731 H 0 0 -1.6358 0.5626 -1.1275 H 0 0 -0.8141 4.6554 -0.7282 H 0 0 1.6607 1.0484 -2.6963 H 0 0 2.3872 3.7346 -7.4910 H 0 0 -0.1350 4.9447 -5.0033 H 0 0 0.4790 -3.2325 -0.1272 H 0 0 2.4952 -0.7655 -0.3946 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 93 > 3.24757 > -12.08586 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0645 -5.5211 4.4668 N 0 0 1.0105 -4.9992 3.8302 C 0 0 -1.2728 -4.9023 4.3280 C 0 0 1.0749 -3.9101 3.0404 N 0 0 -1.3141 -3.7534 3.5226 C 0 0 -0.1323 -3.3343 2.9291 C 0 0 -2.3469 -2.9102 3.1883 N 0 0 -1.8050 -1.9952 2.4125 C 0 0 -0.4672 -2.2131 2.2179 N 0 0 -2.3980 -5.3960 4.9611 N 0 0 -2.4153 3.0846 -3.6133 P 0 0 -1.2768 2.1622 -4.2868 O 0 0 0.1641 2.5253 -4.9135 P 0 0 1.2214 2.3194 -3.7140 O 0 0 1.3896 3.0349 -2.2789 P 0 0 -0.0485 0.5235 0.2052 C 0 0 1 0 0 0 -0.2379 -0.8992 0.2736 O 0 0 1.1452 0.8316 1.0976 C 0 0 2 0 0 0 0.4457 -1.3940 1.4410 C 0 0 1 0 0 0 0.9598 -0.1815 2.2065 C 0 0 1 0 0 0 0.1447 0.9467 -1.2437 C 0 0 0.2853 2.3564 -1.3148 O 0 0 2.8035 2.4665 -1.7353 O 0 0 1.3254 4.5345 -2.3286 O 0 0 0.4700 1.2691 -5.8853 O 0 0 0.2361 3.8607 -5.5951 O 0 0 -3.5842 2.0515 -3.1938 O 0 0 -1.9499 3.9773 -2.5009 O 0 0 -3.0564 3.8768 -4.8690 O 0 0 2.1771 -0.4563 2.8774 O 0 0 1.0985 2.1587 1.5853 O 0 0 1.9443 -5.5311 3.9773 H 0 0 -2.3304 -1.1589 1.9715 H 0 0 -2.3257 -6.2259 5.5336 H 0 0 -3.2921 -4.9356 4.8576 H 0 0 -0.9492 1.0103 0.6020 H 0 0 2.0984 0.6819 0.5769 H 0 0 1.2584 -2.0425 1.0936 H 0 0 0.2440 0.1823 2.9533 H 0 0 -0.7274 0.6550 -1.8388 H 0 0 1.0070 0.4353 -1.6852 H 0 0 2.9551 1.4985 -1.7014 H 0 0 0.4421 0.3631 -5.5109 H 0 0 -3.4811 1.5288 -2.3702 H 0 0 -3.4034 3.3597 -5.6267 H 0 0 2.8213 -0.7751 2.2226 H 0 0 1.8162 2.2557 2.2342 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 94 > 3.26544 > -12.06799 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4738 -5.2334 2.6534 N 0 0 1.5760 -4.4596 2.5115 C 0 0 -0.7544 -4.6415 2.5919 C 0 0 1.6514 -3.1303 2.3086 N 0 0 -0.7865 -3.2542 2.3824 C 0 0 0.4244 -2.5896 2.2531 C 0 0 -1.8352 -2.3719 2.2762 N 0 0 -1.2755 -1.1961 2.0868 C 0 0 0.0916 -1.2761 2.0589 N 0 0 -1.9089 -5.3886 2.7317 N 0 0 -1.5803 -0.5958 -4.4158 P 0 0 -1.2077 0.9061 -3.9624 O 0 0 -2.0874 2.0508 -3.2420 P 0 0 -1.0910 3.3141 -3.1100 O 0 0 0.2735 3.5127 -2.2692 P 0 0 0.5060 2.0350 1.3241 C 0 0 1 0 0 0 0.5214 0.6814 0.8319 O 0 0 1.4478 2.0507 2.5153 C 0 0 2 0 0 0 1.0205 -0.1772 1.8736 C 0 0 1 0 0 0 1.1987 0.6842 3.1174 C 0 0 1 0 0 0 0.9316 2.9781 0.2100 C 0 0 -0.0836 2.9757 -0.7877 O 0 0 1.2557 2.3757 -2.8696 O 0 0 0.8335 4.9047 -2.3217 O 0 0 -3.1265 2.5134 -4.3907 O 0 0 -2.7329 1.6261 -1.9551 O 0 0 -0.2705 -1.1268 -5.1981 O 0 0 -2.0470 -1.4938 -3.3072 O 0 0 -2.6611 -0.3893 -5.6002 O 0 0 2.2919 0.2502 3.9079 O 0 0 1.1169 3.0931 3.4124 O 0 0 2.5246 -4.9822 2.5685 H 0 0 -1.8072 -0.2619 1.9663 H 0 0 -1.8434 -6.3858 2.8838 H 0 0 -2.8176 -4.9479 2.6860 H 0 0 -0.5253 2.2609 1.6246 H 0 0 2.4948 2.1691 2.2120 H 0 0 1.9700 -0.5976 1.5227 H 0 0 0.3096 0.6944 3.7586 H 0 0 1.8740 2.6471 -0.2390 H 0 0 1.0468 4.0011 0.5807 H 0 0 0.9506 1.4436 -2.8782 H 0 0 -2.7736 2.8039 -5.2585 H 0 0 0.4922 -1.4567 -4.6770 H 0 0 -2.4225 0.1761 -6.3651 H 0 0 3.0871 0.2384 3.3487 H 0 0 1.6699 2.9808 4.2043 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 95 > 3.26878 > -12.06465 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1553 -4.9567 4.6212 N 0 0 0.9554 -3.8960 4.8840 C 0 0 -0.7911 -4.8380 3.6453 C 0 0 0.9641 -2.6826 4.2995 N 0 0 -0.8680 -3.6070 2.9756 C 0 0 0.0212 -2.6096 3.3475 C 0 0 -1.6957 -3.1657 1.9712 N 0 0 -1.3205 -1.9259 1.7380 C 0 0 -0.2760 -1.5462 2.5379 N 0 0 -1.6309 -5.8925 3.3397 N 0 0 -1.2703 0.0432 -5.8778 P 0 0 0.1326 0.8399 -5.8826 O 0 0 0.5517 2.2436 -5.2044 P 0 0 0.3855 1.9913 -3.6208 O 0 0 0.7429 2.9032 -2.3398 P 0 0 -0.1791 1.5805 1.2259 C 0 0 1 0 0 0 0.4255 0.2740 1.2168 O 0 0 -0.0836 2.0591 2.6630 C 0 0 2 0 0 0 0.3846 -0.2530 2.5568 C 0 0 1 0 0 0 -0.3361 0.7740 3.4222 C 0 0 1 0 0 0 0.5409 2.4848 0.2384 C 0 0 0.2856 2.0035 -1.0774 O 0 0 2.3586 2.8603 -2.2863 O 0 0 0.1557 4.2845 -2.3791 O 0 0 2.1523 2.3008 -5.4220 O 0 0 -0.1910 3.4371 -5.7302 O 0 0 -1.4637 -0.4546 -4.3529 O 0 0 -2.4355 0.8072 -6.4355 O 0 0 -0.9334 -1.3235 -6.6736 O 0 0 0.1963 0.8245 4.7346 O 0 0 -1.0641 3.0393 2.9423 O 0 0 1.6870 -4.0458 5.6706 H 0 0 -1.7682 -1.2652 1.0082 H 0 0 -1.5439 -6.7636 3.8453 H 0 0 -2.3300 -5.8018 2.6149 H 0 0 -1.2248 1.4594 0.9140 H 0 0 0.9049 2.4734 2.8947 H 0 0 1.4208 -0.4164 2.8753 H 0 0 -1.4106 0.5742 3.5094 H 0 0 1.6229 2.4659 0.4034 H 0 0 0.1781 3.5144 0.3191 H 0 0 2.8078 1.9886 -2.2693 H 0 0 2.7007 1.5498 -5.1105 H 0 0 -1.7905 0.1843 -3.6842 H 0 0 -0.1953 -1.8855 -6.3552 H 0 0 1.1483 1.0117 4.6703 H 0 0 -1.0322 3.2184 3.8975 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 96 > 3.27714 > -12.05629 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0630 -4.5810 5.4829 N 0 0 0.3822 -3.3182 5.6835 C 0 0 -0.6341 -4.8923 4.2835 C 0 0 0.3484 -2.2695 4.8391 N 0 0 -0.7181 -3.8663 3.3300 C 0 0 -0.2168 -2.6191 3.6729 C 0 0 -1.2288 -3.8478 2.0542 N 0 0 -1.0448 -2.6157 1.6298 C 0 0 -0.4277 -1.8348 2.5706 N 0 0 -1.1064 -6.1666 4.0329 N 0 0 0.0860 0.2543 -6.5655 P 0 0 0.4813 1.1319 -5.2714 O 0 0 -0.4251 1.7949 -4.1131 P 0 0 0.6082 2.6890 -3.2537 O 0 0 0.3554 3.7454 -2.0586 P 0 0 -0.3936 0.9310 0.5736 C 0 0 1 0 0 0 0.3595 -0.1737 1.0993 O 0 0 -0.9707 1.6557 1.7807 C 0 0 2 0 0 0 -0.0862 -0.4296 2.4447 C 0 0 1 0 0 0 -1.2643 0.4986 2.7113 C 0 0 1 0 0 0 0.5093 1.7954 -0.2935 C 0 0 -0.2337 2.8786 -0.8284 O 0 0 1.8488 4.1580 -1.5937 O 0 0 -0.5035 4.9139 -2.4494 O 0 0 -1.3099 2.8935 -4.9032 O 0 0 -1.2255 0.8139 -3.3069 O 0 0 1.4874 -0.0172 -7.3220 O 0 0 -0.7107 -0.9840 -6.2742 O 0 0 -0.6611 1.3078 -7.5385 O 0 0 -1.3145 0.9123 4.0655 O 0 0 -2.1457 2.3685 1.4444 O 0 0 0.8254 -3.1274 6.6549 H 0 0 -1.3383 -2.2384 0.6596 H 0 0 -1.0271 -6.8777 4.7468 H 0 0 -1.5313 -6.3952 3.1445 H 0 0 -1.2057 0.5307 -0.0474 H 0 0 -0.2510 2.3539 2.2245 H 0 0 0.7596 -0.2320 3.1135 H 0 0 -2.2293 0.0371 2.4697 H 0 0 0.9371 1.1929 -1.1022 H 0 0 1.3469 2.1868 0.2940 H 0 0 2.4908 3.4542 -1.3602 H 0 0 -0.8517 3.5646 -5.4521 H 0 0 2.0724 -0.7334 -6.9950 H 0 0 -0.1960 2.1346 -7.7878 H 0 0 -0.4669 1.3338 4.2873 H 0 0 -2.5251 2.7104 2.2719 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 97 > 3.27732 > -12.05611 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1591 -4.9559 3.9998 N 0 0 -1.2718 -5.0490 2.9811 C 0 0 -2.5161 -3.7176 4.4478 C 0 0 -0.6581 -4.0582 2.3066 N 0 0 -1.9312 -2.6138 3.8089 C 0 0 -1.0390 -2.8598 2.7756 C 0 0 -2.0718 -1.2620 4.0139 N 0 0 -1.2838 -0.6971 3.1243 C 0 0 -0.6400 -1.6228 2.3470 N 0 0 -3.4156 -3.5717 5.4868 N 0 0 1.6692 3.6569 -4.2065 P 0 0 1.3424 2.0781 -4.2241 O 0 0 0.0554 1.2422 -4.7195 P 0 0 -1.1653 1.7672 -3.8063 O 0 0 -1.6168 1.4221 -2.2958 P 0 0 0.7788 0.7086 0.2805 C 0 0 1 0 0 0 -0.2364 -0.2968 0.4531 O 0 0 2.0925 0.0372 0.6431 C 0 0 2 0 0 0 0.2977 -1.3496 1.2754 C 0 0 1 0 0 0 1.6639 -0.8862 1.7635 C 0 0 1 0 0 0 0.7472 1.2199 -1.1515 C 0 0 -0.4385 1.9841 -1.3433 O 0 0 -2.8226 2.4690 -2.0342 O 0 0 -1.9995 -0.0126 -2.0713 O 0 0 -0.2715 1.8658 -6.1753 O 0 0 0.2382 -0.2478 -4.7167 O 0 0 3.0189 3.7885 -3.3289 O 0 0 1.7458 4.3025 -5.5595 O 0 0 0.5371 4.2855 -3.2387 O 0 0 2.5623 -1.9699 1.9262 O 0 0 3.0466 0.9877 1.0756 O 0 0 -1.0231 -6.0573 2.6679 H 0 0 -1.1401 0.3675 2.9997 H 0 0 -3.8134 -4.3924 5.9221 H 0 0 -3.6769 -2.6522 5.8164 H 0 0 0.5450 1.5297 0.9709 H 0 0 2.5148 -0.5255 -0.1981 H 0 0 0.3673 -2.2481 0.6514 H 0 0 1.6162 -0.3480 2.7175 H 0 0 0.7768 0.3917 -1.8665 H 0 0 1.5980 1.8797 -1.3446 H 0 0 -2.6553 3.4258 -2.1707 H 0 0 -0.4251 2.8312 -6.2551 H 0 0 3.8821 3.5907 -3.7502 H 0 0 0.4399 3.9305 -2.3298 H 0 0 2.6203 -2.4472 1.0811 H 0 0 3.8176 0.4962 1.4064 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 98 > 3.29759 > -12.03584 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6423 -4.4765 4.9144 N 0 0 -2.3898 -3.3480 4.8807 C 0 0 -0.6337 -4.6221 4.0069 C 0 0 -2.2865 -2.2937 4.0487 N 0 0 -0.4413 -3.5757 3.0915 C 0 0 -1.2834 -2.4764 3.1759 C 0 0 0.4626 -3.4142 2.0688 N 0 0 0.1751 -2.2441 1.5394 C 0 0 -0.8695 -1.6326 2.1803 N 0 0 0.1551 -5.7571 4.0002 N 0 0 0.2803 2.3615 -5.0733 P 0 0 1.7754 2.0694 -4.5506 O 0 0 2.4039 1.0724 -3.4518 P 0 0 1.7665 1.5443 -2.0472 O 0 0 1.9216 2.9157 -1.2121 P 0 0 -0.7340 1.1224 0.1862 C 0 0 1 0 0 0 -0.4089 0.5659 1.4736 O 0 0 -2.2318 0.9318 0.0257 C 0 0 2 0 0 0 -1.4575 -0.3464 1.8521 C 0 0 1 0 0 0 -2.4359 -0.4148 0.6858 C 0 0 1 0 0 0 -0.3080 2.5821 0.1375 C 0 0 1.1141 2.6634 0.1658 O 0 0 3.4688 2.8924 -0.7416 O 0 0 1.5269 4.1550 -1.9625 O 0 0 1.6761 -0.3444 -3.7264 O 0 0 3.9037 1.0071 -3.4551 O 0 0 -0.6637 2.2505 -3.7675 O 0 0 0.1261 3.6443 -5.8382 O 0 0 -0.1057 1.0455 -5.9293 O 0 0 -3.7714 -0.5878 1.1265 O 0 0 -2.5992 0.9121 -1.3403 O 0 0 -3.1772 -3.2868 5.6242 H 0 0 0.6853 -1.7970 0.6970 H 0 0 -0.0158 -6.4894 4.6759 H 0 0 0.9018 -5.8615 3.3266 H 0 0 -0.1807 0.5466 -0.5654 H 0 0 -2.8048 1.7173 0.5329 H 0 0 -1.9213 0.0488 2.7632 H 0 0 -2.2091 -1.2309 -0.0106 H 0 0 -0.6752 3.1231 1.0155 H 0 0 -0.6921 3.0787 -0.7590 H 0 0 3.8027 2.1110 -0.2519 H 0 0 0.6998 -0.3980 -3.6524 H 0 0 -0.7248 3.0195 -3.1620 H 0 0 -0.0510 0.1628 -5.5071 H 0 0 -3.9861 0.1352 1.7402 H 0 0 -3.5399 0.6698 -1.3851 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 99 > 3.30861 > -12.02482 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0732 -4.2701 6.0340 N 0 0 -1.0472 -2.9163 6.0399 C 0 0 -0.7753 -4.9264 4.8754 C 0 0 -0.7562 -2.0752 5.0289 N 0 0 -0.4589 -4.1393 3.7578 C 0 0 -0.4678 -2.7607 3.9120 C 0 0 -0.1262 -4.4791 2.4684 N 0 0 0.0609 -3.3327 1.8498 C 0 0 -0.1237 -2.2626 2.6843 N 0 0 -0.7887 -6.3073 4.8184 N 0 0 -1.7584 4.1300 -4.9062 P 0 0 -0.4668 3.3208 -5.4362 O 0 0 0.5557 2.3131 -4.7008 P 0 0 1.1473 3.1632 -3.4628 O 0 0 2.0163 2.7266 -2.1750 P 0 0 0.5521 0.0062 0.2462 C 0 0 1 0 0 0 1.0613 -0.6889 1.3942 O 0 0 -0.7152 0.7081 0.7114 C 0 0 2 0 0 0 -0.0147 -0.8573 2.3363 C 0 0 1 0 0 0 -1.2770 -0.3057 1.6845 C 0 0 1 0 0 0 1.6129 0.9516 -0.2945 C 0 0 1.1162 1.5965 -1.4543 O 0 0 3.2513 1.8986 -2.8110 O 0 0 2.4236 3.8705 -1.2918 O 0 0 -0.4077 1.2238 -3.9946 O 0 0 1.6012 1.7213 -5.6010 O 0 0 -2.9118 3.0033 -4.8042 O 0 0 -1.5401 4.9387 -3.6618 O 0 0 -2.2062 4.9943 -6.1971 O 0 0 -2.1398 0.2980 2.6328 O 0 0 -1.6001 0.9476 -0.3666 O 0 0 -1.2939 -2.4484 6.9868 H 0 0 0.3268 -3.2213 0.8073 H 0 0 -1.0218 -6.8391 5.6458 H 0 0 -0.5660 -6.7905 3.9589 H 0 0 0.3076 -0.7349 -0.5264 H 0 0 -0.4991 1.6620 1.2074 H 0 0 0.2593 -0.3109 3.2462 H 0 0 -1.8525 -1.0762 1.1579 H 0 0 2.5215 0.3944 -0.5474 H 0 0 1.8884 1.6990 0.4578 H 0 0 3.0590 1.1469 -3.4112 H 0 0 -1.0789 1.5297 -3.3486 H 0 0 -2.9389 2.4166 -4.0191 H 0 0 -2.9241 5.6552 -6.0983 H 0 0 -1.6395 0.9834 3.1075 H 0 0 -2.4316 1.2835 0.0092 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 100 > 3.32834 > -12.00509 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9845 -5.2697 2.8487 N 0 0 2.0525 -4.4465 2.7239 C 0 0 -0.2680 -4.7346 2.7676 C 0 0 2.0709 -3.1146 2.5235 N 0 0 -0.3595 -3.3499 2.5571 C 0 0 0.8217 -2.6297 2.4486 C 0 0 -1.4462 -2.5179 2.4329 N 0 0 -0.9386 -1.3173 2.2540 C 0 0 0.4316 -1.3327 2.2515 N 0 0 -1.3894 -5.5334 2.8913 N 0 0 -3.2224 0.3740 -5.3936 P 0 0 -2.3923 1.5094 -4.6044 O 0 0 -1.0878 1.4322 -3.6584 P 0 0 -0.8636 2.9494 -3.1535 O 0 0 0.2034 3.5865 -2.1217 P 0 0 0.6098 1.9389 1.4104 C 0 0 1 0 0 0 0.8303 0.5878 0.9654 O 0 0 1.4739 2.1029 2.6476 C 0 0 2 0 0 0 1.3058 -0.1867 2.0820 C 0 0 1 0 0 0 1.3364 0.7397 3.2928 C 0 0 1 0 0 0 0.9640 2.9046 0.2912 C 0 0 0.0540 2.6946 -0.7829 O 0 0 1.6312 3.1409 -2.7380 O 0 0 0.0524 5.0660 -1.9156 O 0 0 -1.6197 0.6664 -2.3374 O 0 0 0.1143 0.8023 -4.2998 O 0 0 -3.5898 -0.7362 -4.2791 O 0 0 -4.4021 0.8848 -6.1687 O 0 0 -2.1090 -0.3648 -6.3044 O 0 0 2.4284 0.4505 4.1486 O 0 0 0.9837 3.1343 3.4825 O 0 0 3.0227 -4.9262 2.7949 H 0 0 -1.5106 -0.4087 2.1243 H 0 0 -1.2818 -6.5259 3.0511 H 0 0 -2.3160 -5.1345 2.8224 H 0 0 -0.4570 2.0345 1.6510 H 0 0 2.5182 2.3220 2.3945 H 0 0 2.3028 -0.5593 1.8209 H 0 0 0.4228 0.6827 3.8960 H 0 0 1.9788 2.7197 -0.0757 H 0 0 0.8820 3.9426 0.6284 H 0 0 1.7927 2.1905 -2.9190 H 0 0 -2.4011 1.0247 -1.8651 H 0 0 -4.3548 -0.5773 -3.6863 H 0 0 -1.3131 -0.7386 -5.8696 H 0 0 3.2489 0.5209 3.6319 H 0 0 1.4923 3.1046 4.3110 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 101 > 3.37153 > -11.9619 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6223 -3.0448 4.2489 N 0 0 -2.3739 -1.7167 4.1653 C 0 0 -1.9873 -3.8855 3.3821 C 0 0 -1.5566 -1.0654 3.3167 N 0 0 -1.1107 -3.3041 2.4529 C 0 0 -0.9537 -1.9257 2.4819 C 0 0 -0.3321 -3.8591 1.4655 N 0 0 0.2856 -2.8417 0.9054 C 0 0 -0.0601 -1.6480 1.4830 N 0 0 -2.2065 -5.2496 3.4289 N 0 0 1.2560 0.3119 -4.9816 P 0 0 0.2658 -0.0467 -3.7616 O 0 0 -0.8777 0.8009 -3.0033 P 0 0 -0.1754 2.2084 -2.6440 O 0 0 -0.7438 3.5225 -1.8980 P 0 0 -0.1335 1.8522 1.5664 C 0 0 1 0 0 0 -0.6169 0.5916 1.0706 O 0 0 0.9983 1.5053 2.5244 C 0 0 2 0 0 0 0.4627 -0.3534 1.0845 C 0 0 1 0 0 0 1.5465 0.1837 2.0178 C 0 0 1 0 0 0 0.3122 2.6970 0.3753 C 0 0 -0.8502 3.1191 -0.3356 O 0 0 0.4929 4.5630 -1.9683 O 0 0 -2.0197 4.0546 -2.4850 O 0 0 -1.9214 1.1876 -4.1753 O 0 0 -1.5008 0.0939 -1.8355 O 0 0 0.3139 0.3875 -6.2914 O 0 0 2.1157 1.5234 -4.7653 O 0 0 2.0935 -1.0524 -5.2098 O 0 0 2.7557 0.3853 1.2933 O 0 0 0.4278 1.3031 3.8168 O 0 0 -2.9051 -1.0955 4.8783 H 0 0 0.9887 -2.9082 0.0861 H 0 0 -2.8450 -5.6305 4.1139 H 0 0 -1.7337 -5.8701 2.7860 H 0 0 -0.9730 2.3386 2.0760 H 0 0 1.7428 2.3032 2.6065 H 0 0 0.8245 -0.4556 0.0541 H 0 0 1.7822 -0.5118 2.8304 H 0 0 0.9562 2.1314 -0.3034 H 0 0 0.8415 3.5934 0.7124 H 0 0 1.3743 4.2818 -1.6431 H 0 0 -1.5973 1.6798 -4.9585 H 0 0 -0.1614 1.2217 -6.4905 H 0 0 1.6038 -1.8859 -5.3759 H 0 0 2.5889 1.0284 0.5850 H 0 0 1.1504 1.0535 4.4178 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 102 > 3.37558 > -11.95785 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0159 -3.2940 1.4099 N 0 0 -2.9953 -2.0290 0.9289 C 0 0 -1.8623 -3.8228 1.9110 C 0 0 -1.9608 -1.1698 0.8672 N 0 0 -0.7222 -3.0046 1.8929 C 0 0 -0.8488 -1.7258 1.3727 C 0 0 0.5684 -3.2310 2.3020 N 0 0 1.2159 -2.1182 2.0268 C 0 0 0.3994 -1.1649 1.4806 N 0 0 -1.8317 -5.1120 2.4080 N 0 0 0.0099 -1.3932 -3.0961 P 0 0 -0.5550 0.0878 -2.7932 O 0 0 -0.1482 1.5204 -3.4167 P 0 0 -1.1310 2.5843 -2.7066 O 0 0 -1.5707 2.8027 -1.1700 P 0 0 0.5194 2.3600 1.7399 C 0 0 1 0 0 0 -0.1599 1.1083 1.5331 O 0 0 1.9552 2.1680 1.2676 C 0 0 2 0 0 0 0.7734 0.1525 1.0026 C 0 0 1 0 0 0 2.1461 0.6726 1.4023 C 0 0 1 0 0 0 -0.2363 3.4594 0.9990 C 0 0 -0.2089 3.2165 -0.4047 O 0 0 -2.4127 4.1829 -1.2229 O 0 0 -2.3208 1.6471 -0.5743 O 0 0 1.2946 1.8266 -2.7556 O 0 0 -0.1625 1.5733 -4.9168 O 0 0 -0.6867 -2.3382 -1.9874 O 0 0 -0.1735 -1.8617 -4.5103 O 0 0 1.5527 -1.3339 -2.6166 O 0 0 3.1438 0.1985 0.5159 O 0 0 2.8519 2.8854 2.0987 O 0 0 -3.9386 -1.6600 0.5414 H 0 0 2.2711 -1.9619 2.2027 H 0 0 -2.6742 -5.6706 2.4003 H 0 0 -0.9751 -5.5027 2.7762 H 0 0 0.4843 2.5748 2.8148 H 0 0 2.1168 2.5002 0.2371 H 0 0 0.6578 0.1265 -0.0877 H 0 0 2.4237 0.4051 2.4288 H 0 0 0.2296 4.4330 1.1789 H 0 0 -1.2754 3.5061 1.3425 H 0 0 -1.9955 4.9761 -1.6213 H 0 0 1.3806 1.8024 -1.7797 H 0 0 -1.6106 -2.6356 -2.1289 H 0 0 1.7571 -1.0650 -1.6963 H 0 0 3.9797 0.6325 0.7573 H 0 0 3.7551 2.6588 1.8191 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 103 > 3.38615 > -11.94728 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2702 -2.8866 3.6723 N 0 0 -2.9533 -1.8077 2.9184 C 0 0 -2.2841 -3.7721 3.9963 C 0 0 -1.7559 -1.4568 2.4127 N 0 0 -0.9939 -3.4968 3.5161 C 0 0 -0.8161 -2.3533 2.7501 C 0 0 0.1951 -4.1708 3.6616 N 0 0 1.0773 -3.4550 2.9976 C 0 0 0.5130 -2.3472 2.4215 N 0 0 -2.5585 -4.8882 4.7642 N 0 0 1.4183 1.3968 -5.0147 P 0 0 0.0407 0.8252 -4.4034 O 0 0 -1.4184 1.4846 -4.2094 P 0 0 -1.1854 2.7511 -3.2396 O 0 0 -1.0056 2.8780 -1.6411 P 0 0 0.3539 0.3589 0.3244 C 0 0 1 0 0 0 0.4571 -1.0696 0.4465 O 0 0 1.4553 0.9385 1.1991 C 0 0 2 0 0 0 1.2295 -1.3699 1.6235 C 0 0 1 0 0 0 1.4805 -0.0517 2.3448 C 0 0 1 0 0 0 0.4524 0.7481 -1.1430 C 0 0 0.3981 2.1571 -1.2948 O 0 0 -0.6633 4.4475 -1.4456 O 0 0 -2.1859 2.4086 -0.8405 O 0 0 -1.7247 2.1634 -5.6448 O 0 0 -2.4783 0.5296 -3.7427 O 0 0 2.5192 0.2648 -4.6733 O 0 0 1.3568 1.7810 -6.4644 O 0 0 1.8185 2.6126 -4.0276 O 0 0 2.7276 -0.0466 3.0175 O 0 0 1.1303 2.2429 1.6408 O 0 0 -3.7754 -1.1374 2.6921 H 0 0 2.1289 -3.6885 2.8997 H 0 0 -3.5013 -5.0520 5.0901 H 0 0 -1.8261 -5.5431 5.0029 H 0 0 -0.6265 0.6658 0.7096 H 0 0 2.4194 0.9736 0.6780 H 0 0 2.1637 -1.8391 1.2917 H 0 0 0.7053 0.1844 3.0831 H 0 0 -0.3479 0.2660 -1.7140 H 0 0 1.3947 0.3917 -1.5735 H 0 0 0.0870 4.8332 -1.9461 H 0 0 -1.0800 2.8036 -6.0144 H 0 0 2.5697 -0.5329 -5.2418 H 0 0 1.9015 2.4357 -3.0666 H 0 0 3.4250 -0.2409 2.3686 H 0 0 1.8051 2.5073 2.2892 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 104 > 3.40882 > -11.92461 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8111 -4.4914 1.4369 N 0 0 -1.2773 -3.7341 0.4496 C 0 0 -1.8199 -3.9985 2.7094 C 0 0 -0.7262 -2.5082 0.5334 N 0 0 -1.2673 -2.7231 2.9051 C 0 0 -0.7564 -2.0607 1.7983 C 0 0 -1.1248 -1.9548 4.0362 N 0 0 -0.5450 -0.8469 3.6263 C 0 0 -0.3012 -0.8625 2.2786 N 0 0 -2.3550 -4.7341 3.7501 N 0 0 0.2486 -0.2810 -5.4512 P 0 0 -0.2727 0.8538 -4.4306 O 0 0 -0.1754 0.9875 -2.8259 P 0 0 -0.9239 2.3790 -2.4903 O 0 0 -1.3241 3.0352 -1.0696 P 0 0 0.6089 2.4828 1.8745 C 0 0 1 0 0 0 -0.3679 1.4276 1.7942 O 0 0 1.9367 1.8846 1.4209 C 0 0 2 0 0 0 0.3091 0.1956 1.5007 C 0 0 1 0 0 0 1.7799 0.4289 1.8063 C 0 0 1 0 0 0 0.1345 3.6637 1.0325 C 0 0 0.0940 3.2937 -0.3409 O 0 0 -1.8221 4.5199 -1.4722 O 0 0 -2.3254 2.2370 -0.2861 O 0 0 -1.2044 -0.1359 -2.2847 O 0 0 1.2146 0.8770 -2.2696 O 0 0 -0.2902 -1.6777 -4.8444 O 0 0 -0.1173 -0.0484 -6.8884 O 0 0 1.8416 -0.3463 -5.1815 O 0 0 2.6200 -0.4132 1.0370 O 0 0 3.0203 2.4937 2.1000 O 0 0 -1.2978 -4.1750 -0.5411 H 0 0 -0.2809 -0.0073 4.2550 H 0 0 -2.7452 -5.6483 3.5669 H 0 0 -2.3608 -4.3669 4.6921 H 0 0 0.6613 2.7988 2.9236 H 0 0 2.1080 1.9933 0.3446 H 0 0 0.1462 -0.0268 0.4398 H 0 0 2.0268 0.2762 2.8632 H 0 0 0.8260 4.5059 1.1307 H 0 0 -0.8593 3.9947 1.3529 H 0 0 -1.2287 5.0876 -2.0085 H 0 0 -2.1334 -0.1176 -2.5984 H 0 0 -1.2217 -1.9376 -5.0078 H 0 0 2.1619 -0.5050 -4.2682 H 0 0 2.4069 -0.2814 0.0975 H 0 0 3.8261 2.0061 1.8579 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 105 > 3.4134 > -11.92003 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4599 -4.3992 5.2356 N 0 0 -1.2875 -3.1173 5.6359 C 0 0 -1.3295 -4.6958 3.9103 C 0 0 -0.9909 -2.0354 4.8905 N 0 0 -1.0207 -3.6353 3.0453 C 0 0 -0.8695 -2.3714 3.5968 C 0 0 -0.8306 -3.5952 1.6849 N 0 0 -0.5724 -2.3339 1.4128 C 0 0 -0.5754 -1.5540 2.5389 N 0 0 -1.4986 -5.9893 3.4537 N 0 0 -0.3289 1.2199 -6.4157 P 0 0 0.0518 1.5329 -4.8795 O 0 0 1.1141 0.8426 -3.8808 P 0 0 0.9015 1.6007 -2.4731 O 0 0 1.1872 3.1277 -2.0350 P 0 0 0.1978 1.2446 0.7955 C 0 0 1 0 0 0 0.6976 0.2242 1.6729 O 0 0 -0.9628 1.8935 1.5334 C 0 0 2 0 0 0 -0.3444 -0.1222 2.6047 C 0 0 1 0 0 0 -1.5745 0.6986 2.2341 C 0 0 1 0 0 0 1.3214 2.2060 0.4366 C 0 0 0.8475 3.2011 -0.4567 O 0 0 2.7980 3.2558 -2.1076 O 0 0 0.4606 4.1488 -2.8626 O 0 0 0.4894 -0.6236 -3.6098 O 0 0 2.5300 0.8333 -4.3786 O 0 0 -1.5579 2.2179 -6.7367 O 0 0 0.8225 1.3230 -7.3729 O 0 0 -1.0293 -0.2351 -6.3518 O 0 0 -2.3159 1.0832 3.3792 O 0 0 -1.8742 2.4971 0.6352 O 0 0 -1.4042 -2.9402 6.6996 H 0 0 -0.3798 -1.9343 0.4264 H 0 0 -1.7212 -6.7255 4.1098 H 0 0 -1.4021 -6.2068 2.4711 H 0 0 -0.1673 0.7609 -0.1196 H 0 0 -0.6234 2.6488 2.2521 H 0 0 0.0253 0.1093 3.6102 H 0 0 -2.2571 0.1602 1.5659 H 0 0 2.1655 1.6581 0.0040 H 0 0 1.7064 2.7030 1.3338 H 0 0 3.3563 2.6114 -1.6235 H 0 0 -0.4307 -0.6919 -3.2774 H 0 0 -1.8847 2.2859 -7.6589 H 0 0 -1.7841 -0.3709 -5.7404 H 0 0 -1.7231 1.5703 3.9765 H 0 0 -2.6434 2.7886 1.1537 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 106 > 3.41891 > -11.91452 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4762 -5.0200 4.4289 N 0 0 1.3416 -3.9889 4.5759 C 0 0 -0.6285 -4.8428 3.6479 C 0 0 1.2790 -2.7543 4.0412 N 0 0 -0.7885 -3.5868 3.0425 C 0 0 0.1819 -2.6240 3.2790 C 0 0 -1.7706 -3.0904 2.2192 N 0 0 -1.4080 -1.8517 1.9619 C 0 0 -0.2267 -1.5245 2.5726 N 0 0 -1.5427 -5.8643 3.4716 N 0 0 -1.0613 -0.2676 -5.6658 P 0 0 -1.0692 1.3377 -5.8104 O 0 0 -0.1685 2.4976 -5.1442 P 0 0 -0.2784 2.2426 -3.5541 O 0 0 0.4429 2.9708 -2.3071 P 0 0 -0.2245 1.6448 1.3234 C 0 0 1 0 0 0 0.3055 0.3119 1.1964 O 0 0 0.0891 2.0738 2.7462 C 0 0 2 0 0 0 0.4573 -0.2452 2.5162 C 0 0 1 0 0 0 -0.0999 0.7755 3.5008 C 0 0 1 0 0 0 0.4051 2.5465 0.2730 C 0 0 -0.0712 2.1522 -1.0106 O 0 0 1.9910 2.5268 -2.4570 O 0 0 0.2245 4.4551 -2.2476 O 0 0 1.3491 2.0675 -5.4972 O 0 0 -0.5319 3.8889 -5.5757 O 0 0 0.2513 -0.7622 -6.4668 O 0 0 -1.1603 -0.7792 -4.2580 O 0 0 -2.2752 -0.7418 -6.6235 O 0 0 0.6119 0.7703 4.7262 O 0 0 -0.8066 3.0763 3.1867 O 0 0 2.1999 -4.1858 5.2090 H 0 0 -1.9600 -1.1542 1.3465 H 0 0 -1.3936 -6.7532 3.9295 H 0 0 -2.3616 -5.7302 2.8940 H 0 0 -1.3073 1.5840 1.1537 H 0 0 1.1144 2.4497 2.8470 H 0 0 1.5261 -0.4339 2.6703 H 0 0 -1.1584 0.6070 3.7321 H 0 0 1.4960 2.4523 0.2794 H 0 0 0.1290 3.5920 0.4426 H 0 0 2.2052 1.5715 -2.5151 H 0 0 1.6719 1.1863 -5.2136 H 0 0 1.1208 -0.7467 -6.0140 H 0 0 -2.2754 -0.4585 -7.5627 H 0 0 1.5516 0.9287 4.5333 H 0 0 -0.6361 3.2235 4.1327 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 107 > 3.42216 > -11.91127 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7860 -3.7759 1.3354 N 0 0 -1.6888 -2.4665 1.0052 C 0 0 -0.9489 -4.2746 2.2905 C 0 0 -0.8513 -1.5344 1.4977 N 0 0 -0.0332 -3.3811 2.8681 C 0 0 -0.0446 -2.0645 2.4299 C 0 0 0.9241 -3.5599 3.8376 N 0 0 1.4823 -2.3781 3.9887 C 0 0 0.9337 -1.4389 3.1553 N 0 0 -1.0116 -5.6040 2.6644 N 0 0 -2.5044 0.4349 -5.4043 P 0 0 -1.3125 0.7887 -4.3784 O 0 0 0.1602 1.4010 -4.6198 P 0 0 0.8256 1.4412 -3.1499 O 0 0 0.4488 2.3203 -1.8488 P 0 0 0.7293 1.5455 1.4991 C 0 0 1 0 0 0 1.4904 0.3429 1.7214 O 0 0 0.5032 2.1496 2.8739 C 0 0 2 0 0 0 1.3325 -0.0448 3.0989 C 0 0 1 0 0 0 0.3209 0.9093 3.7222 C 0 0 1 0 0 0 1.4899 2.4668 0.5572 C 0 0 1.5380 1.8782 -0.7391 O 0 0 0.9053 3.8153 -2.2651 O 0 0 -0.9857 2.2049 -1.4204 O 0 0 0.9565 0.2030 -5.3572 O 0 0 0.1843 2.7099 -5.3538 O 0 0 -3.6319 -0.2796 -4.4944 O 0 0 -3.0056 1.5942 -6.2150 O 0 0 -1.9120 -0.7835 -6.2865 O 0 0 0.6036 1.1597 5.0880 O 0 0 -0.6470 2.9730 2.8853 O 0 0 -2.3787 -2.1239 0.2416 H 0 0 2.2801 -2.1456 4.6809 H 0 0 -1.6859 -6.2156 2.2249 H 0 0 -0.3910 -5.9709 3.3733 H 0 0 -0.2199 1.2483 1.0376 H 0 0 1.3626 2.7417 3.2104 H 0 0 2.3169 0.0344 3.5757 H 0 0 -0.7093 0.5400 3.6606 H 0 0 2.5252 2.5944 0.8891 H 0 0 1.0202 3.4542 0.4985 H 0 0 1.8248 3.9591 -2.5743 H 0 0 0.9839 -0.6798 -4.9307 H 0 0 -4.2332 0.2801 -3.9585 H 0 0 -1.5767 -1.5821 -5.8263 H 0 0 1.5101 1.5051 5.1541 H 0 0 -0.8103 3.2319 3.8082 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 108 > 3.42495 > -11.90848 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3325 -3.8207 3.1737 N 0 0 -2.5674 -2.5380 2.8098 C 0 0 -1.0404 -4.2327 3.3222 C 0 0 -1.6785 -1.5586 2.5564 N 0 0 -0.0342 -3.2837 3.0823 C 0 0 -0.4223 -2.0048 2.7099 C 0 0 1.3356 -3.3732 3.1482 N 0 0 1.7727 -2.1763 2.8206 C 0 0 0.7468 -1.3136 2.5372 N 0 0 -0.7487 -5.5325 3.6911 N 0 0 -2.0372 0.8192 -6.1421 P 0 0 -1.3960 1.5302 -4.8440 O 0 0 0.1379 1.6839 -4.3668 P 0 0 0.0385 2.2784 -2.8703 O 0 0 1.1555 2.4473 -1.7160 P 0 0 -0.6974 1.5246 1.2724 C 0 0 1 0 0 0 0.0645 0.3343 1.0050 O 0 0 0.0347 2.2424 2.3952 C 0 0 2 0 0 0 0.9125 0.0708 2.1370 C 0 0 1 0 0 0 0.5387 1.0752 3.2193 C 0 0 1 0 0 0 -0.8791 2.3268 -0.0113 C 0 0 0.3337 2.9514 -0.4171 O 0 0 1.5656 0.9261 -1.3535 O 0 0 2.3167 3.3246 -2.0843 O 0 0 0.6186 0.1575 -4.1379 O 0 0 1.0086 2.4767 -5.2971 O 0 0 -3.6328 1.0010 -5.9676 O 0 0 -1.5000 1.3002 -7.4584 O 0 0 -1.8121 -0.7591 -5.8733 O 0 0 1.6561 1.4350 4.0129 O 0 0 -0.8485 3.0669 3.1311 O 0 0 -3.6122 -2.2645 2.7086 H 0 0 2.8118 -1.8802 2.7714 H 0 0 -1.5005 -6.1898 3.8481 H 0 0 0.2107 -5.8361 3.7893 H 0 0 -1.6914 1.2005 1.6078 H 0 0 0.8671 2.8575 2.0355 H 0 0 1.9507 0.1930 1.8044 H 0 0 -0.2424 0.7058 3.8939 H 0 0 -1.6102 3.1255 0.1500 H 0 0 -1.2530 1.6772 -0.8090 H 0 0 2.1967 0.4549 -1.9378 H 0 0 0.1015 -0.4169 -3.5342 H 0 0 -4.0434 1.8553 -6.2201 H 0 0 -2.1491 -1.1515 -5.0400 H 0 0 2.3528 1.7726 3.4247 H 0 0 -0.3630 3.3904 3.9090 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 109 > 3.44579 > -11.88764 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5317 -5.1450 4.0833 N 0 0 1.4681 -4.2172 3.7730 C 0 0 -0.7690 -4.8994 3.7515 C 0 0 1.3064 -3.0305 3.1565 N 0 0 -1.0453 -3.6861 3.1024 C 0 0 0.0159 -2.8304 2.8468 C 0 0 -2.2233 -3.1425 2.6488 N 0 0 -1.8882 -1.9777 2.1353 C 0 0 -0.5417 -1.7454 2.2243 N 0 0 -1.7611 -5.8138 4.0518 N 0 0 -1.4153 2.2881 -5.5653 P 0 0 -1.0389 1.3888 -4.2797 O 0 0 0.2909 0.5431 -3.9286 P 0 0 1.3066 1.6413 -3.3300 O 0 0 1.1621 2.8404 -2.2622 P 0 0 -0.7720 1.3513 0.8301 C 0 0 1 0 0 0 -0.4517 -0.0330 0.6045 O 0 0 0.1269 1.7993 1.9718 C 0 0 2 0 0 0 0.1698 -0.5541 1.7954 C 0 0 1 0 0 0 0.1475 0.5579 2.8378 C 0 0 1 0 0 0 -0.6054 2.1408 -0.4610 C 0 0 0.7596 2.1374 -0.8636 O 0 0 2.7005 3.2783 -2.0151 O 0 0 0.2735 3.9707 -2.6946 O 0 0 -0.1469 -0.3219 -2.6355 O 0 0 0.8326 -0.2720 -5.0660 O 0 0 -0.2747 3.4292 -5.6349 O 0 0 -1.6033 1.5197 -6.8410 O 0 0 -2.7269 3.1018 -5.0839 O 0 0 1.2894 0.5200 3.6761 O 0 0 -0.4282 2.9097 2.6507 O 0 0 2.4845 -4.4639 4.0602 H 0 0 -2.5761 -1.2688 1.6953 H 0 0 -1.5211 -6.6751 4.5234 H 0 0 -2.7249 -5.6290 3.8085 H 0 0 -1.8271 1.4003 1.1283 H 0 0 1.1368 2.0641 1.6392 H 0 0 1.1886 -0.8573 1.5271 H 0 0 -0.7379 0.5155 3.4833 H 0 0 -0.9240 3.1779 -0.3140 H 0 0 -1.2058 1.6952 -1.2599 H 0 0 3.3479 2.5942 -1.7413 H 0 0 0.4680 -1.0043 -2.2917 H 0 0 0.6053 3.1978 -6.0006 H 0 0 -2.6779 3.6333 -4.2610 H 0 0 2.0819 0.5591 3.1140 H 0 0 0.1204 3.0731 3.4368 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 110 > 3.4484 > -11.88503 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9454 -4.5948 3.3193 N 0 0 -0.2437 -3.6659 4.0110 C 0 0 -1.3307 -4.3079 2.0421 C 0 0 0.1537 -2.4416 3.6137 N 0 0 -0.9656 -3.0522 1.5309 C 0 0 -0.2441 -2.2010 2.3549 C 0 0 -1.1957 -2.4623 0.3114 N 0 0 -0.6323 -1.2755 0.3929 C 0 0 -0.0372 -1.0704 1.6092 N 0 0 -2.0517 -5.2222 1.2972 N 0 0 0.2930 -0.9109 -4.0167 P 0 0 -0.5404 0.4512 -4.2524 O 0 0 -1.3864 1.3516 -3.2133 P 0 0 -0.2880 1.9358 -2.1909 O 0 0 0.9283 2.9807 -2.3485 P 0 0 0.5984 2.1221 0.8612 C 0 0 1 0 0 0 1.1966 0.8161 0.9142 O 0 0 0.2489 2.4508 2.2999 C 0 0 2 0 0 0 0.6599 0.1244 2.0584 C 0 0 1 0 0 0 -0.2523 1.1068 2.7901 C 0 0 1 0 0 0 1.5580 3.1095 0.2156 C 0 0 1.9070 2.6833 -1.0977 O 0 0 1.7654 2.3978 -3.6042 O 0 0 0.5096 4.4139 -2.5069 O 0 0 -1.8273 2.6353 -4.0904 O 0 0 -2.5255 0.6301 -2.5538 O 0 0 0.7963 -1.3460 -5.4885 O 0 0 1.3830 -0.8173 -2.9887 O 0 0 -0.8471 -2.0047 -3.6738 O 0 0 -0.1317 0.9868 4.1975 O 0 0 -0.7523 3.4471 2.3698 O 0 0 0.0346 -3.9469 5.0208 H 0 0 -0.6293 -0.5342 -0.3942 H 0 0 -2.2969 -6.1153 1.7022 H 0 0 -2.3388 -5.0052 0.3524 H 0 0 -0.3132 2.0452 0.2588 H 0 0 1.1226 2.7859 2.8716 H 0 0 1.5071 -0.2052 2.6706 H 0 0 -1.3103 0.9657 2.5387 H 0 0 2.4926 3.1593 0.7836 H 0 0 1.1298 4.1159 0.1754 H 0 0 2.0795 1.4692 -3.5719 H 0 0 -1.1370 3.1530 -4.5564 H 0 0 1.5811 -0.9007 -5.8729 H 0 0 -1.5895 -2.1271 -4.3030 H 0 0 0.8035 1.1087 4.4340 H 0 0 -1.0173 3.5291 3.3019 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 111 > 3.45143 > -11.882 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1939 -4.4266 0.9462 N 0 0 -0.3364 -3.6320 0.2639 C 0 0 -1.5679 -4.0569 2.2050 C 0 0 0.2298 -2.4745 0.6546 N 0 0 -1.0337 -2.8593 2.7059 C 0 0 -0.1698 -2.1409 1.8919 C 0 0 -1.1967 -2.2260 3.9127 N 0 0 -0.4417 -1.1503 3.8398 C 0 0 0.1814 -1.0339 2.6249 N 0 0 -2.4330 -4.8413 2.9451 N 0 0 -1.9068 2.6944 -3.4319 P 0 0 -1.7234 1.1760 -2.9196 O 0 0 -1.1158 -0.1265 -3.6541 P 0 0 0.4508 0.2224 -3.8271 O 0 0 1.6336 0.5589 -2.7813 P 0 0 0.9060 1.7096 0.6381 C 0 0 1 0 0 0 0.9354 0.2849 0.8301 O 0 0 1.5055 2.3052 1.8971 C 0 0 2 0 0 0 1.1275 -0.0032 2.2291 C 0 0 1 0 0 0 1.0067 1.3381 2.9495 C 0 0 1 0 0 0 1.6815 2.0621 -0.6223 C 0 0 0.9464 1.5959 -1.7488 O 0 0 1.7769 -0.8034 -1.9215 O 0 0 2.9093 1.0407 -3.4082 O 0 0 -1.1348 -1.2526 -2.4946 O 0 0 -1.8095 -0.5223 -4.9243 O 0 0 -2.6665 3.4458 -2.2205 O 0 0 -0.6463 3.3695 -3.8881 O 0 0 -3.0467 2.5813 -4.5727 O 0 0 1.8039 1.3883 4.1197 O 0 0 1.0288 3.6188 2.1172 O 0 0 -0.0713 -3.9749 -0.7304 H 0 0 -0.3142 -0.4315 4.6371 H 0 0 -2.7962 -5.6962 2.5466 H 0 0 -2.7055 -4.5684 3.8796 H 0 0 -0.1454 2.0003 0.5170 H 0 0 2.6013 2.3305 1.8631 H 0 0 2.1242 -0.4441 2.3535 H 0 0 -0.0252 1.5786 3.2311 H 0 0 2.6772 1.6054 -0.6127 H 0 0 1.7920 3.1459 -0.7246 H 0 0 2.2608 -1.5617 -2.3122 H 0 0 -1.9823 -1.6970 -2.2796 H 0 0 -2.1452 3.7350 -1.4416 H 0 0 -3.9053 2.1652 -4.3454 H 0 0 2.7227 1.1894 3.8716 H 0 0 1.3445 3.8994 2.9932 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 112 > 3.45617 > -11.87726 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2659 -5.2951 2.9648 N 0 0 -1.1841 -4.3722 1.9776 C 0 0 -0.9299 -4.9267 4.2346 C 0 0 -0.8021 -3.0832 2.0589 N 0 0 -0.5182 -3.5991 4.4282 C 0 0 -0.4794 -2.7627 3.3218 C 0 0 -0.1246 -2.9242 5.5588 N 0 0 0.1482 -1.7036 5.1506 C 0 0 -0.0463 -1.5562 3.8026 N 0 0 -0.9967 -5.8326 5.2760 N 0 0 -0.5615 3.8513 -6.3875 P 0 0 -1.1166 2.8919 -5.2157 O 0 0 -0.4110 1.7242 -4.3550 P 0 0 0.7148 2.4806 -3.4821 O 0 0 1.7365 1.9555 -2.3490 P 0 0 0.3360 -0.0061 0.7560 C 0 0 1 0 0 0 0.9597 -0.6209 1.8950 O 0 0 -0.6532 1.0124 1.3064 C 0 0 2 0 0 0 0.1692 -0.3285 3.0609 C 0 0 1 0 0 0 -1.1145 0.3343 2.5789 C 0 0 1 0 0 0 1.4055 0.6027 -0.1387 C 0 0 0.7987 1.1966 -1.2742 O 0 0 2.5347 0.7573 -3.0860 O 0 0 2.6190 3.0272 -1.7769 O 0 0 -1.5393 1.3320 -3.2656 O 0 0 0.0955 0.5673 -5.1663 O 0 0 0.1270 2.8547 -7.4563 O 0 0 -1.5837 4.7802 -6.9751 O 0 0 0.7003 4.6044 -5.7126 O 0 0 -1.6122 1.2673 3.5222 O 0 0 -1.7259 1.2256 0.4080 O 0 0 -1.4639 -4.7198 0.9890 H 0 0 0.4877 -0.8931 5.7814 H 0 0 -1.2971 -6.7807 5.0950 H 0 0 -0.7475 -5.5576 6.2165 H 0 0 -0.1987 -0.7826 0.1937 H 0 0 -0.1768 1.9774 1.5165 H 0 0 0.7591 0.3419 3.6979 H 0 0 -1.9150 -0.3847 2.3708 H 0 0 2.1098 -0.1710 -0.4635 H 0 0 1.9834 1.3567 0.4080 H 0 0 2.0215 0.0294 -3.4970 H 0 0 -1.9129 2.0370 -2.6952 H 0 0 -0.4446 2.3682 -8.0878 H 0 0 1.4158 4.0649 -5.3136 H 0 0 -0.9169 1.9240 3.6975 H 0 0 -2.3798 1.7833 0.8628 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 113 > 3.461 > -11.87243 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3782 -5.0493 4.8250 N 0 0 0.5779 -4.1011 4.9679 C 0 0 -1.4000 -4.8229 3.9494 C 0 0 0.6822 -2.9100 4.3478 N 0 0 -1.3850 -3.6062 3.2497 C 0 0 -0.3389 -2.7289 3.4960 C 0 0 -2.2485 -3.0783 2.3197 N 0 0 -1.7411 -1.9044 2.0084 C 0 0 -0.5802 -1.6497 2.6888 N 0 0 -2.4005 -5.7597 3.7711 N 0 0 -1.5760 1.3870 -6.2452 P 0 0 -0.0812 0.8392 -5.9852 O 0 0 1.1816 1.4872 -5.2177 P 0 0 0.7360 1.5365 -3.6681 O 0 0 1.5071 2.0583 -2.3506 P 0 0 -0.0340 1.3866 1.1827 C 0 0 1 0 0 0 0.2905 -0.0163 1.2322 O 0 0 0.1356 1.9020 2.6020 C 0 0 2 0 0 0 0.2313 -0.4498 2.6043 C 0 0 1 0 0 0 -0.3265 0.7125 3.4146 C 0 0 1 0 0 0 0.8800 2.0831 0.1863 C 0 0 0.5200 1.6727 -1.1293 O 0 0 2.7359 1.0183 -2.1946 O 0 0 1.9165 3.5019 -2.4053 O 0 0 2.2872 0.3084 -5.2583 O 0 0 1.6500 2.7979 -5.7794 O 0 0 -1.3801 2.8359 -6.9323 O 0 0 -2.4619 0.4513 -7.0150 O 0 0 -2.1266 1.7464 -4.7679 O 0 0 0.1950 0.7385 4.7314 O 0 0 -0.6699 3.0428 2.8286 O 0 0 1.3646 -4.3338 5.6774 H 0 0 -2.1705 -1.2037 1.3053 H 0 0 -2.3763 -6.6230 4.2965 H 0 0 -3.1572 -5.5897 3.1226 H 0 0 -1.0764 1.4685 0.8488 H 0 0 1.1779 2.1589 2.8263 H 0 0 1.2509 -0.7151 2.9073 H 0 0 -1.4201 0.6913 3.4902 H 0 0 1.9268 1.8144 0.3637 H 0 0 0.7688 3.1702 0.2473 H 0 0 2.5415 0.0575 -2.1656 H 0 0 2.0475 -0.5773 -4.9116 H 0 0 -1.1791 2.8830 -7.8913 H 0 0 -1.6103 2.3634 -4.2068 H 0 0 1.1653 0.7638 4.6752 H 0 0 -0.6103 3.2574 3.7752 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 114 > 3.46265 > -11.87078 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7762 -4.9775 3.3599 N 0 0 0.8064 -4.0827 2.3444 C 0 0 0.0637 -4.6704 4.4819 C 0 0 0.2126 -2.8764 2.2668 N 0 0 -0.5952 -3.4313 4.5028 C 0 0 -0.4749 -2.6126 3.3888 C 0 0 -1.3810 -2.8344 5.4593 N 0 0 -1.7337 -1.6786 4.9392 C 0 0 -1.2074 -1.4952 3.6875 N 0 0 0.0008 -5.5521 5.5444 N 0 0 0.1018 1.8572 -6.9647 P 0 0 0.2630 2.5175 -5.5019 O 0 0 0.9296 1.9468 -4.1475 P 0 0 0.6635 3.1002 -3.0518 O 0 0 0.9847 3.1877 -1.4727 P 0 0 -0.2965 0.3533 0.9310 C 0 0 1 0 0 0 -0.1550 0.1220 2.3425 O 0 0 -1.7929 0.4232 0.6574 C 0 0 2 0 0 0 -1.4216 -0.3231 2.8602 C 0 0 1 0 0 0 -2.3331 -0.5691 1.6653 C 0 0 1 0 0 0 0.4559 1.6188 0.5479 C 0 0 0.3314 1.8490 -0.8462 O 0 0 2.5776 2.9178 -1.3951 O 0 0 0.5426 4.4704 -0.8289 O 0 0 -0.0722 0.7581 -3.7040 O 0 0 2.3655 1.5320 -4.2850 O 0 0 1.6056 1.7610 -7.5465 O 0 0 -0.6633 0.5663 -6.9965 O 0 0 -0.5614 3.0410 -7.8439 O 0 0 -3.6922 -0.3167 1.9770 O 0 0 -2.0930 0.0379 -0.6710 O 0 0 1.3872 -4.3790 1.4777 H 0 0 -2.3627 -0.9409 5.4189 H 0 0 0.4879 -6.4361 5.4893 H 0 0 -0.5306 -5.3241 6.3738 H 0 0 0.1433 -0.4985 0.3958 H 0 0 -2.1964 1.4284 0.8293 H 0 0 -1.8082 0.4716 3.5100 H 0 0 -2.2660 -1.5928 1.2799 H 0 0 1.5156 1.5195 0.8076 H 0 0 0.0676 2.4812 1.1016 H 0 0 2.9403 2.1050 -1.8072 H 0 0 -1.0257 0.9585 -3.5911 H 0 0 2.1848 1.0289 -7.2451 H 0 0 -0.1130 3.9126 -7.8784 H 0 0 -3.7666 0.5972 2.3003 H 0 0 -3.0611 -0.0105 -0.7480 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 115 > 3.48186 > -11.85157 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5341 -5.7958 4.6670 N 0 0 -0.8072 -5.6926 3.5293 C 0 0 -2.1176 -4.6725 5.1760 C 0 0 -0.5587 -4.5979 2.7845 N 0 0 -1.9191 -3.4743 4.4729 C 0 0 -1.1518 -3.5187 3.3180 C 0 0 -2.3541 -2.1932 4.7146 N 0 0 -1.8582 -1.4720 3.7317 C 0 0 -1.1296 -2.2306 2.8545 N 0 0 -2.8666 -4.7271 6.3364 N 0 0 1.1327 2.8889 -6.6276 P 0 0 0.5768 2.7014 -5.1254 O 0 0 -0.7206 3.3179 -4.3902 P 0 0 -0.5788 2.8657 -2.8476 O 0 0 0.6666 2.9400 -1.8224 P 0 0 -0.3331 0.4463 0.9302 C 0 0 1 0 0 0 -1.1826 -0.7041 1.0590 O 0 0 1.0914 -0.0858 0.9791 C 0 0 2 0 0 0 -0.4229 -1.7622 1.6751 C 0 0 1 0 0 0 0.9575 -1.2002 1.9950 C 0 0 1 0 0 0 -0.6630 1.1936 -0.3529 C 0 0 0.1037 2.3855 -0.4139 O 0 0 1.6689 1.7815 -2.3420 O 0 0 1.3065 4.2955 -1.7277 O 0 0 -0.4158 4.9055 -4.3507 O 0 0 -2.0312 2.9569 -5.0272 O 0 0 0.0256 2.1881 -7.5724 O 0 0 1.4722 4.3010 -7.0065 O 0 0 2.3831 1.8664 -6.6981 O 0 0 1.9727 -2.1773 1.8420 O 0 0 2.0029 0.9078 1.4069 O 0 0 -0.3666 -6.6166 3.1711 H 0 0 -1.9928 -0.4058 3.6098 H 0 0 -2.9849 -5.6104 6.8137 H 0 0 -3.2977 -3.8935 6.7123 H 0 0 -0.5164 1.1091 1.7865 H 0 0 1.4209 -0.4700 0.0063 H 0 0 -0.3822 -2.5936 0.9618 H 0 0 1.0284 -0.8090 3.0169 H 0 0 -1.7245 1.4625 -0.3713 H 0 0 -0.4857 0.5589 -1.2277 H 0 0 1.3343 0.8670 -2.4558 H 0 0 0.4224 5.2168 -3.9474 H 0 0 -0.7971 2.6795 -7.7816 H 0 0 2.2382 0.9234 -6.4705 H 0 0 1.9235 -2.5281 0.9365 H 0 0 2.8661 0.4771 1.5298 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 116 > 3.49415 > -11.83928 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2045 -3.9612 3.9677 N 0 0 -2.9245 -3.3037 2.8178 C 0 0 -2.3046 -3.9023 4.9913 C 0 0 -1.8407 -2.5646 2.5125 N 0 0 -1.1368 -3.1542 4.7745 C 0 0 -0.9813 -2.5339 3.5429 C 0 0 -0.0569 -2.8978 5.5849 N 0 0 0.7385 -2.1372 4.8640 C 0 0 0.2258 -1.8922 3.6173 N 0 0 -2.5461 -4.5557 6.1852 N 0 0 0.0729 3.6531 -6.3025 P 0 0 -0.8295 3.0558 -5.1068 O 0 0 -0.4496 2.5350 -3.6277 P 0 0 0.7214 1.4489 -3.8591 O 0 0 1.6557 0.6619 -2.8044 P 0 0 0.3518 -0.8991 0.3319 C 0 0 1 0 0 0 0.8344 -1.7946 1.3469 O 0 0 0.4946 0.5051 0.9028 C 0 0 2 0 0 0 0.8704 -1.0852 2.5987 C 0 0 1 0 0 0 0.2045 0.2655 2.3692 C 0 0 1 0 0 0 1.1320 -1.1194 -0.9554 C 0 0 0.6293 -0.2664 -1.9713 O 0 0 2.4592 -0.3892 -3.7346 O 0 0 2.5328 1.5527 -1.9726 O 0 0 0.3205 3.7927 -2.9650 O 0 0 -1.6172 2.0334 -2.8288 O 0 0 -0.9606 3.8797 -7.5233 O 0 0 0.8827 4.8648 -5.9434 O 0 0 0.9542 2.3898 -6.7941 O 0 0 0.7642 1.2766 3.1892 O 0 0 -0.4366 1.3974 0.3212 O 0 0 -3.6750 -3.3844 2.0389 H 0 0 1.6896 -1.7384 5.1901 H 0 0 -3.4002 -5.0835 6.3019 H 0 0 -1.8781 -4.5102 6.9427 H 0 0 -0.7072 -1.1229 0.1487 H 0 0 1.5040 0.9078 0.7570 H 0 0 1.9240 -0.9765 2.8836 H 0 0 -0.8753 0.2472 2.5564 H 0 0 1.0244 -2.1568 -1.2899 H 0 0 2.2037 -0.9536 -0.7939 H 0 0 1.9489 -0.9904 -4.3179 H 0 0 1.0940 4.1745 -3.4320 H 0 0 -1.5313 4.6774 -7.5188 H 0 0 0.4931 1.5661 -7.0602 H 0 0 1.7200 1.3160 3.0157 H 0 0 -0.3717 2.2402 0.8020 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 117 > 3.50395 > -11.82948 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2372 -5.0498 3.6126 N 0 0 0.8425 -4.2875 3.9079 C 0 0 -1.2213 -4.5175 2.8317 C 0 0 1.1092 -3.0223 3.5302 N 0 0 -1.0391 -3.2001 2.3826 C 0 0 0.1198 -2.5389 2.7632 C 0 0 -1.8243 -2.3865 1.6011 N 0 0 -1.1596 -1.2542 1.5095 C 0 0 0.0278 -1.2985 2.1911 N 0 0 -2.3444 -5.2553 2.5072 N 0 0 -1.3643 -0.0587 -6.0529 P 0 0 -0.7317 1.0668 -5.0865 O 0 0 -0.6921 1.2077 -3.4800 P 0 0 0.0708 2.6063 -3.2131 O 0 0 0.3872 3.3696 -1.8250 P 0 0 0.8722 1.8381 1.2295 C 0 0 1 0 0 0 1.1245 0.4337 1.0388 O 0 0 1.1393 2.1010 2.7000 C 0 0 2 0 0 0 0.9993 -0.2263 2.3125 C 0 0 1 0 0 0 0.6008 0.8348 3.3322 C 0 0 1 0 0 0 1.7608 2.6483 0.2977 C 0 0 1.3903 2.3700 -1.0478 O 0 0 1.3398 4.5937 -2.2812 O 0 0 -0.8347 3.7844 -1.0576 O 0 0 -2.2256 1.5340 -3.0855 O 0 0 -0.1022 0.0295 -2.7608 O 0 0 -2.8976 -0.2178 -5.5705 O 0 0 -1.2014 0.2104 -7.5205 O 0 0 -0.6721 -1.4326 -5.5551 O 0 0 1.1842 0.5913 4.6006 O 0 0 0.4484 3.2512 3.1476 O 0 0 1.5925 -4.7615 4.5320 H 0 0 -1.4901 -0.3772 0.9696 H 0 0 -2.4395 -6.1999 2.8545 H 0 0 -3.0718 -4.8587 1.9277 H 0 0 -0.1815 2.0147 0.9803 H 0 0 2.2083 2.2287 2.9084 H 0 0 1.9699 -0.6806 2.5416 H 0 0 -0.4843 0.8992 3.4757 H 0 0 2.8099 2.3551 0.4076 H 0 0 1.6770 3.7222 0.4943 H 0 0 2.1431 4.3978 -2.8087 H 0 0 -2.6725 2.2955 -3.5126 H 0 0 -3.5583 0.4444 -5.8644 H 0 0 -0.7447 -1.6842 -4.6098 H 0 0 2.1486 0.5408 4.4881 H 0 0 0.5608 3.3009 4.1123 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 118 > 3.59072 > -11.74271 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6077 -3.6634 2.6235 N 0 0 -2.5611 -2.3325 2.3792 C 0 0 -1.4692 -4.2944 3.0320 C 0 0 -1.5128 -1.4936 2.4831 N 0 0 -0.3166 -3.5060 3.1745 C 0 0 -0.4156 -2.1519 2.8879 C 0 0 0.9619 -3.8252 3.5651 N 0 0 1.6264 -2.6904 3.5202 C 0 0 0.8374 -1.6475 3.1114 N 0 0 -1.4662 -5.6519 3.2923 N 0 0 -1.5246 0.0522 -6.5539 P 0 0 -1.1869 0.6446 -5.0930 O 0 0 -0.2900 1.8962 -4.6121 P 0 0 -0.3091 1.8063 -3.0018 O 0 0 0.4560 2.6667 -1.8712 P 0 0 0.2159 1.4833 1.8563 C 0 0 1 0 0 0 0.8690 0.2121 1.6739 O 0 0 0.6419 1.9748 3.2292 C 0 0 2 0 0 0 1.2846 -0.2756 2.9624 C 0 0 1 0 0 0 0.7196 0.6783 4.0075 C 0 0 1 0 0 0 0.6180 2.4244 0.7310 C 0 0 0.0605 1.9358 -0.4848 O 0 0 2.0099 2.2725 -2.0874 O 0 0 0.1747 4.1408 -1.9158 O 0 0 1.2171 1.4582 -5.0000 O 0 0 -0.7151 3.2237 -5.1688 O 0 0 -0.0892 -0.2097 -7.2473 O 0 0 -2.4363 -1.1404 -6.5521 O 0 0 -2.1064 1.3230 -7.3669 O 0 0 1.5712 0.7909 5.1348 O 0 0 -0.3174 2.8611 3.7729 O 0 0 -3.4943 -1.8834 2.0570 H 0 0 2.6713 -2.5656 3.7701 H 0 0 -2.3187 -6.1844 3.1837 H 0 0 -0.6217 -6.1168 3.5969 H 0 0 -0.8660 1.3040 1.8139 H 0 0 1.6130 2.4835 3.2018 H 0 0 2.3813 -0.2846 2.9709 H 0 0 -0.2706 0.3795 4.3700 H 0 0 1.7072 2.4614 0.6249 H 0 0 0.2350 3.4341 0.9087 H 0 0 2.2621 1.3247 -2.0834 H 0 0 1.5619 0.6026 -4.6669 H 0 0 0.4087 -1.0215 -7.0130 H 0 0 -1.5635 2.1379 -7.4247 H 0 0 2.4486 1.0741 4.8263 H 0 0 -0.0543 3.0472 4.6905 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 119 > 3.6156 > -11.71783 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8730 -5.1777 5.6035 N 0 0 -1.9312 -5.4176 4.2721 C 0 0 -1.5426 -3.9243 6.0300 C 0 0 -1.7033 -4.5677 3.2525 N 0 0 -1.2846 -2.9604 5.0430 C 0 0 -1.3849 -3.3487 3.7150 C 0 0 -0.9296 -1.6356 5.1330 N 0 0 -0.8133 -1.2269 3.8873 C 0 0 -1.0877 -2.2255 2.9911 N 0 0 -1.4677 -3.6315 7.3787 N 0 0 2.2477 4.2534 -5.9206 P 0 0 2.4671 3.4490 -4.5396 O 0 0 1.5169 3.2950 -3.2440 P 0 0 0.2315 2.4785 -3.7767 O 0 0 -1.0797 1.9204 -3.0193 P 0 0 -0.6500 -0.2366 0.2383 C 0 0 1 0 0 0 -1.5799 -0.8556 1.1415 O 0 0 0.2648 -1.3487 -0.2550 C 0 0 2 0 0 0 -1.0447 -2.1303 1.5437 C 0 0 1 0 0 0 0.3659 -2.2228 0.9766 C 0 0 1 0 0 0 -1.4134 0.4686 -0.8724 C 0 0 -0.4997 1.0946 -1.7576 O 0 0 -1.7249 3.2463 -2.3544 O 0 0 -2.0185 1.1517 -3.9040 O 0 0 2.3038 2.2174 -2.3308 O 0 0 1.1980 4.5853 -2.5468 O 0 0 3.6476 4.1025 -6.7124 O 0 0 1.0397 3.8394 -6.7094 O 0 0 2.2425 5.8052 -5.4667 O 0 0 0.7177 -3.5557 0.6492 O 0 0 1.5279 -0.8444 -0.6455 O 0 0 -2.1973 -6.4309 3.9911 H 0 0 -0.5338 -0.2282 3.5802 H 0 0 -1.6602 -4.3545 8.0584 H 0 0 -1.2210 -2.7026 7.6924 H 0 0 -0.0679 0.5068 0.7987 H 0 0 -0.1708 -1.8960 -1.0996 H 0 0 -1.7063 -2.9051 1.1391 H 0 0 1.1262 -1.8391 1.6672 H 0 0 -2.0860 1.2216 -0.4469 H 0 0 -2.0351 -0.2429 -1.4275 H 0 0 -1.1631 3.8101 -1.7813 H 0 0 2.5463 1.3519 -2.7232 H 0 0 3.8311 3.2691 -7.1959 H 0 0 3.0058 6.1523 -4.9579 H 0 0 0.0533 -3.9032 0.0303 H 0 0 2.0994 -1.6078 -0.8363 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 120 > 3.64318 > -11.69025 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6588 -4.0188 3.0361 N 0 0 -2.6019 -2.8522 2.3510 C 0 0 -1.5614 -4.4188 3.7416 C 0 0 -1.5788 -1.9821 2.2531 N 0 0 -0.4361 -3.5803 3.7024 C 0 0 -0.5203 -2.4127 2.9568 C 0 0 0.8014 -3.6898 4.2903 N 0 0 1.4550 -2.6113 3.9151 C 0 0 0.6986 -1.8070 3.1038 N 0 0 -1.5725 -5.5999 4.4604 N 0 0 1.0396 0.5398 -5.8161 P 0 0 0.2024 1.9135 -5.6934 O 0 0 -1.0474 2.3046 -4.7500 P 0 0 -0.4444 2.2937 -3.2547 O 0 0 -1.1174 2.6134 -1.8238 P 0 0 0.1785 0.7534 0.8577 C 0 0 1 0 0 0 0.8059 -0.5083 1.1436 O 0 0 0.4854 1.6618 2.0403 C 0 0 2 0 0 0 1.1397 -0.5438 2.5430 C 0 0 1 0 0 0 0.4944 0.6752 3.1885 C 0 0 1 0 0 0 0.6924 1.2842 -0.4732 C 0 0 0.1043 2.5416 -0.7683 O 0 0 -1.4415 4.1956 -1.9046 O 0 0 -2.3025 1.7571 -1.4831 O 0 0 -1.2739 3.8746 -5.0612 O 0 0 -2.2656 1.4493 -4.9424 O 0 0 1.8028 0.3863 -4.4005 O 0 0 0.2332 -0.6590 -6.2227 O 0 0 2.2325 0.9128 -6.8415 O 0 0 1.2502 1.1535 4.2877 O 0 0 -0.5153 2.6488 2.2048 O 0 0 -3.5024 -2.5837 1.8093 H 0 0 2.4685 -2.3621 4.1987 H 0 0 -2.4033 -6.1758 4.4633 H 0 0 -0.7584 -5.8935 4.9832 H 0 0 -0.9038 0.5887 0.7830 H 0 0 1.4558 2.1616 1.9349 H 0 0 2.2334 -0.5143 2.6204 H 0 0 -0.5237 0.4812 3.5453 H 0 0 0.4908 0.5647 -1.2753 H 0 0 1.7801 1.4123 -0.4437 H 0 0 -0.7145 4.8165 -2.1234 H 0 0 -0.5173 4.4912 -4.9646 H 0 0 1.3036 0.0448 -3.6285 H 0 0 2.8101 1.6787 -6.6374 H 0 0 2.1518 1.3442 3.9778 H 0 0 -0.3260 3.1194 3.0345 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 121 > 3.65494 > -11.67849 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5965 -4.7219 4.6446 N 0 0 0.1165 -3.6884 5.1525 C 0 0 -1.1199 -4.6027 3.3902 C 0 0 0.4054 -2.5027 4.5818 N 0 0 -0.8771 -3.4008 2.7076 C 0 0 -0.1257 -2.4285 3.3516 C 0 0 -1.2601 -2.9682 1.4611 N 0 0 -0.7573 -1.7570 1.3497 C 0 0 -0.0526 -1.3877 2.4645 N 0 0 -1.8572 -5.6280 2.8283 N 0 0 -1.9159 0.4149 -5.8070 P 0 0 -0.8450 0.9019 -4.7051 O 0 0 0.5929 1.6168 -4.8581 P 0 0 1.1716 1.6825 -3.3533 O 0 0 0.7059 2.5646 -2.0835 P 0 0 0.5020 1.6812 1.2169 C 0 0 1 0 0 0 1.1020 0.3916 1.4356 O 0 0 0.1759 2.2046 2.6027 C 0 0 2 0 0 0 0.6206 -0.1202 2.6941 C 0 0 1 0 0 0 -0.2987 0.9413 3.2906 C 0 0 1 0 0 0 1.4572 2.5712 0.4364 C 0 0 1.6362 2.0362 -0.8718 O 0 0 1.2954 4.0340 -2.4140 O 0 0 -0.7721 2.5325 -1.8211 O 0 0 1.5072 0.4852 -5.5629 O 0 0 0.5675 2.9334 -5.5783 O 0 0 -2.4651 1.7741 -6.4854 O 0 0 -1.4037 -0.6042 -6.7824 O 0 0 -3.1698 -0.0907 -4.9203 O 0 0 -0.1594 1.0272 4.6988 O 0 0 -0.8359 3.1913 2.5516 O 0 0 0.5068 -3.8373 6.1536 H 0 0 -0.8747 -1.1107 0.4905 H 0 0 -2.0126 -6.4780 3.3529 H 0 0 -2.2428 -5.5354 1.8984 H 0 0 -0.4122 1.5199 0.6329 H 0 0 1.0563 2.6262 3.1022 H 0 0 1.4957 -0.3229 3.3221 H 0 0 -1.3574 0.7515 3.0768 H 0 0 2.4442 2.5915 0.9098 H 0 0 1.0834 3.5982 0.3684 H 0 0 2.2497 4.1260 -2.6206 H 0 0 1.5689 -0.4008 -5.1463 H 0 0 -1.9226 2.2130 -7.1748 H 0 0 -3.5656 0.5243 -4.2666 H 0 0 0.7756 1.2000 4.9023 H 0 0 -1.0879 3.3968 3.4680 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 122 > 3.70393 > -11.6295 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2654 -5.3803 4.3060 N 0 0 -0.8511 -5.1906 3.0310 C 0 0 -1.5042 -4.2876 5.0877 C 0 0 -0.6281 -4.0319 2.3817 N 0 0 -1.3003 -3.0275 4.5041 C 0 0 -0.8763 -2.9849 3.1839 C 0 0 -1.4422 -1.7560 5.0068 N 0 0 -1.1095 -0.9568 4.0154 C 0 0 -0.7674 -1.6530 2.8868 N 0 0 -1.9272 -4.4306 6.3959 N 0 0 0.9033 1.1654 -6.5412 P 0 0 0.8156 2.1185 -5.2409 O 0 0 0.0974 1.8992 -3.8118 P 0 0 0.3288 3.2888 -3.0305 O 0 0 -0.3790 3.9715 -1.7529 P 0 0 -0.2521 1.1505 0.9849 C 0 0 1 0 0 0 -1.1364 0.0715 1.3288 O 0 0 1.0844 0.5088 0.6421 C 0 0 2 0 0 0 -0.3421 -1.0943 1.6170 C 0 0 1 0 0 0 1.1162 -0.6549 1.6097 C 0 0 1 0 0 0 -0.8599 1.9610 -0.1500 C 0 0 -0.0029 3.0389 -0.4882 O 0 0 0.5260 5.2907 -1.5095 O 0 0 -1.8419 4.2626 -1.9269 O 0 0 -1.4783 1.9201 -4.1723 O 0 0 0.5540 0.6738 -3.0761 O 0 0 1.6893 2.0738 -7.6220 O 0 0 1.4940 -0.1916 -6.2963 O 0 0 -0.6129 1.1517 -7.1024 O 0 0 1.9774 -1.6876 1.1635 O 0 0 2.1591 1.4028 0.8602 O 0 0 -0.6760 -6.0942 2.4572 H 0 0 -1.0973 0.1238 4.0601 H 0 0 -2.0625 -5.3562 6.7789 H 0 0 -2.1033 -3.6193 6.9727 H 0 0 -0.1414 1.7979 1.8648 H 0 0 1.1217 0.1628 -0.3968 H 0 0 -0.5553 -1.8359 0.8384 H 0 0 1.4672 -0.3331 2.5973 H 0 0 -1.8329 2.3592 0.1591 H 0 0 -1.0396 1.3311 -1.0267 H 0 0 1.4950 5.1856 -1.3999 H 0 0 -1.8408 2.6871 -4.6647 H 0 0 2.6637 2.1595 -7.5498 H 0 0 -0.8362 0.5550 -7.8481 H 0 0 1.6788 -1.9753 0.2840 H 0 0 2.9835 0.9020 0.7369 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 123 > 3.70888 > -11.62455 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1038 -5.6483 4.4098 N 0 0 0.6845 -5.2319 3.3907 C 0 0 -1.0105 -4.7751 4.9366 C 0 0 0.7121 -4.0294 2.7848 N 0 0 -1.0603 -3.4893 4.3761 C 0 0 -0.1932 -3.2032 3.3316 C 0 0 -1.8382 -2.3951 4.6714 N 0 0 -1.4528 -1.4628 3.8263 C 0 0 -0.4648 -1.9064 2.9882 N 0 0 -1.8380 -5.1552 5.9763 N 0 0 0.0071 1.3292 -6.5000 P 0 0 -0.3613 1.7975 -5.0024 O 0 0 -1.4122 2.8909 -4.4528 P 0 0 -1.1625 2.9305 -2.8601 O 0 0 0.1187 3.3504 -1.9728 P 0 0 -0.3394 0.9609 1.0833 C 0 0 1 0 0 0 -0.8070 -0.3907 1.2257 O 0 0 1.1483 0.9366 1.4084 C 0 0 2 0 0 0 0.1878 -1.1455 1.9406 C 0 0 1 0 0 0 1.2117 -0.1477 2.4628 C 0 0 1 0 0 0 -0.6504 1.4498 -0.3234 C 0 0 -0.1811 2.7781 -0.4908 O 0 0 1.3129 2.4155 -2.5355 O 0 0 0.4351 4.8181 -2.0093 O 0 0 -0.8144 4.2993 -4.9746 O 0 0 -2.8372 2.6362 -4.8501 O 0 0 1.1769 0.2315 -6.3096 O 0 0 -1.1575 0.8587 -7.3217 O 0 0 0.7882 2.6002 -7.1229 O 0 0 2.5058 -0.7163 2.5584 O 0 0 1.5856 2.1841 1.9140 O 0 0 1.3871 -5.9667 3.0126 H 0 0 -1.8502 -0.4580 3.7779 H 0 0 -1.7731 -6.0926 6.3489 H 0 0 -2.5110 -4.5081 6.3642 H 0 0 -0.8736 1.5885 1.8082 H 0 0 1.7580 0.6811 0.5335 H 0 0 0.6292 -1.8576 1.2335 H 0 0 0.9500 0.2518 3.4497 H 0 0 -1.7323 1.4325 -0.4961 H 0 0 -0.2022 0.7807 -1.0657 H 0 0 1.1851 1.4453 -2.5924 H 0 0 0.1133 4.5310 -4.7559 H 0 0 0.9305 -0.6833 -6.0557 H 0 0 1.5694 2.9547 -6.6475 H 0 0 2.7475 -1.0729 1.6868 H 0 0 2.5021 2.0693 2.2181 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 124 > 3.73516 > -11.59827 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5769 -3.6613 2.5783 N 0 0 -1.7414 -2.3262 2.4255 C 0 0 -0.3124 -4.1532 2.7209 C 0 0 -0.8032 -1.3608 2.3914 N 0 0 0.7413 -3.2259 2.6988 C 0 0 0.4239 -1.8851 2.5338 C 0 0 2.1006 -3.3898 2.8175 N 0 0 2.6004 -2.1758 2.7294 C 0 0 1.6256 -1.2291 2.5533 N 0 0 -0.0935 -5.5084 2.8825 N 0 0 -2.6668 -0.2979 -5.9840 P 0 0 -2.1423 0.5170 -4.6955 O 0 0 -0.8809 1.5033 -4.4972 P 0 0 -0.8612 1.8119 -2.9144 O 0 0 0.1950 2.6056 -1.9887 P 0 0 0.3741 1.8503 1.7186 C 0 0 1 0 0 0 1.1229 0.6936 1.2971 O 0 0 1.0302 2.3218 3.0046 C 0 0 2 0 0 0 1.8649 0.1960 2.4250 C 0 0 1 0 0 0 1.4328 1.0075 3.6399 C 0 0 1 0 0 0 0.3959 2.8938 0.6126 C 0 0 -0.3593 2.3929 -0.4861 O 0 0 1.5176 1.6758 -2.0467 O 0 0 0.4195 4.0362 -2.3846 O 0 0 0.3959 0.5354 -4.7131 O 0 0 -0.8947 2.7217 -5.3736 O 0 0 -3.9362 -1.1414 -5.4484 O 0 0 -2.9462 0.5434 -7.1950 O 0 0 -1.5379 -1.4330 -6.2111 O 0 0 2.4912 1.1731 4.5674 O 0 0 0.1149 3.0397 3.8095 O 0 0 -2.7671 -1.9909 2.3163 H 0 0 3.6509 -1.9246 2.7858 H 0 0 -0.8795 -6.1438 2.9030 H 0 0 0.8441 -5.8697 2.9948 H 0 0 -0.6594 1.5250 1.8935 H 0 0 1.9029 2.9577 2.8133 H 0 0 2.9301 0.3315 2.2021 H 0 0 0.5898 0.5579 4.1770 H 0 0 1.4230 3.0992 0.2917 H 0 0 -0.0678 3.8287 0.9415 H 0 0 1.4403 0.7288 -1.8037 H 0 0 0.4677 -0.2808 -4.1740 H 0 0 -4.7994 -0.6865 -5.3485 H 0 0 -1.3099 -2.0287 -5.4661 H 0 0 3.2391 1.5890 4.1060 H 0 0 0.5496 3.2110 4.6625 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 125 > 3.76351 > -11.56992 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8743 -4.6281 5.9833 N 0 0 -2.8043 -3.9462 5.2737 C 0 0 -0.5582 -4.4754 5.6565 C 0 0 -2.6222 -3.0967 4.2445 N 0 0 -0.2598 -3.6088 4.5935 C 0 0 -1.3168 -2.9734 3.9581 C 0 0 0.9363 -3.2448 4.0222 N 0 0 0.6150 -2.4079 3.0590 C 0 0 -0.7375 -2.2043 2.9850 N 0 0 0.4271 -5.1520 6.3506 N 0 0 1.9389 2.1025 -6.1028 P 0 0 0.8163 3.2328 -5.8524 O 0 0 0.4006 4.1198 -4.5711 P 0 0 0.1241 3.0488 -3.3982 O 0 0 -0.2373 3.2346 -1.8376 P 0 0 -0.4552 0.0494 0.4531 C 0 0 1 0 0 0 -0.6831 -0.1413 1.8578 O 0 0 -1.5005 -0.7970 -0.2583 C 0 0 2 0 0 0 -1.4353 -1.3563 2.0360 C 0 0 1 0 0 0 -1.5909 -1.9961 0.6617 C 0 0 1 0 0 0 -0.5311 1.5315 0.1213 C 0 0 -0.2570 1.7271 -1.2564 O 0 0 1.1106 3.8731 -1.2120 O 0 0 -1.4833 4.0316 -1.5799 O 0 0 1.7809 4.8330 -4.1248 O 0 0 -0.7328 5.0721 -4.8206 O 0 0 1.7236 1.0530 -4.8922 O 0 0 1.9302 1.4814 -7.4687 O 0 0 3.3278 2.8318 -5.7116 O 0 0 -2.8318 -2.6677 0.5304 O 0 0 -1.0739 -1.1638 -1.5566 O 0 0 -3.8334 -4.1069 5.5764 H 0 0 1.3148 -1.9263 2.3896 H 0 0 0.1702 -5.7669 7.1107 H 0 0 1.4015 -5.0387 6.1063 H 0 0 0.5514 -0.3183 0.2132 H 0 0 -2.4642 -0.2799 -0.3379 H 0 0 -2.3995 -1.0822 2.4794 H 0 0 -0.7985 -2.7206 0.4393 H 0 0 0.1964 2.0882 0.7223 H 0 0 -1.5223 1.9332 0.3601 H 0 0 1.9638 3.4116 -1.3569 H 0 0 2.5643 4.2730 -3.9384 H 0 0 0.9969 0.3975 -4.9577 H 0 0 3.7458 3.4338 -6.3636 H 0 0 -3.5438 -2.0300 0.7085 H 0 0 -1.7244 -1.7951 -1.9090 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 126 > 3.76792 > -11.56551 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1504 -5.3675 4.7904 N 0 0 1.2151 -4.8636 4.1226 C 0 0 -1.0971 -4.9177 4.4693 C 0 0 1.2343 -3.9421 3.1402 N 0 0 -1.1874 -3.9529 3.4540 C 0 0 -0.0103 -3.5295 2.8540 C 0 0 -2.2691 -3.3066 2.9052 N 0 0 -1.7622 -2.5068 1.9913 C 0 0 -0.3982 -2.6100 1.9169 N 0 0 -2.2148 -5.3998 5.1239 N 0 0 0.2964 5.0264 -1.1464 P 0 0 0.3584 4.0320 -2.4153 O 0 0 -0.6231 3.8802 -3.6882 P 0 0 0.0012 2.6654 -4.5440 O 0 0 0.0296 1.0664 -4.3408 P 0 0 -0.1329 -0.5033 -0.7643 C 0 0 1 0 0 0 -0.1118 -1.8593 -0.2906 O 0 0 0.8613 0.2608 0.0970 C 0 0 2 0 0 0 0.4771 -1.8754 1.0228 C 0 0 1 0 0 0 0.6892 -0.4245 1.4362 C 0 0 1 0 0 0 0.1924 -0.4838 -2.2496 C 0 0 0.1378 0.8455 -2.7429 O 0 0 -1.4859 0.6204 -4.6907 O 0 0 1.0794 0.3626 -5.1516 O 0 0 -1.9783 3.2680 -3.0537 O 0 0 -0.8198 5.1485 -4.4672 O 0 0 1.5703 4.6189 -0.2403 O 0 0 0.2220 6.4861 -1.4886 O 0 0 -0.9608 4.4821 -0.2879 O 0 0 1.8340 -0.2712 2.2568 O 0 0 0.5316 1.6345 0.1660 O 0 0 2.1817 -5.2560 4.4201 H 0 0 -2.3307 -1.8368 1.3608 H 0 0 -2.1080 -6.0949 5.8501 H 0 0 -3.1377 -5.0628 4.8854 H 0 0 -1.1443 -0.1022 -0.6158 H 0 0 1.8885 0.1639 -0.2743 H 0 0 1.4218 -2.4265 0.9509 H 0 0 -0.1667 -0.0087 1.9808 H 0 0 -0.5208 -1.1143 -2.7929 H 0 0 1.1904 -0.8954 -2.4372 H 0 0 -2.2298 1.0503 -4.2180 H 0 0 -1.9184 2.4642 -2.4947 H 0 0 2.4562 4.9577 -0.4902 H 0 0 -0.9743 3.5400 -0.0152 H 0 0 2.6017 -0.6292 1.7795 H 0 0 1.1333 2.0467 0.8092 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 127 > 3.7704 > -11.56303 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.4094 -3.2514 1.4764 N 0 0 -3.1922 -2.1805 0.6769 C 0 0 -2.4294 -3.6274 2.3485 C 0 0 -2.1042 -1.3905 0.6064 N 0 0 -1.2507 -2.8661 2.3536 C 0 0 -1.1672 -1.7953 1.4779 C 0 0 -0.0974 -2.9732 3.0912 N 0 0 0.6720 -1.9898 2.6720 C 0 0 0.0707 -1.2444 1.6966 N 0 0 -2.6041 -4.7136 3.1846 N 0 0 1.6550 -0.4020 -3.1392 P 0 0 0.5044 0.6896 -2.8524 O 0 0 -1.0797 0.6716 -3.1569 P 0 0 -1.6081 2.1148 -2.6621 O 0 0 -1.7089 2.7362 -1.1750 P 0 0 0.7814 2.1920 1.3801 C 0 0 1 0 0 0 -0.1148 1.0649 1.4250 O 0 0 2.0750 1.6926 0.7462 C 0 0 2 0 0 0 0.5985 -0.1025 0.9821 C 0 0 1 0 0 0 2.0726 0.2332 1.1518 C 0 0 1 0 0 0 0.1124 3.3330 0.6223 C 0 0 -0.1719 2.9267 -0.7123 O 0 0 -2.2179 4.2485 -1.4373 O 0 0 -2.5735 1.9447 -0.2367 O 0 0 -1.1596 0.7775 -4.7679 O 0 0 -1.8176 -0.4981 -2.5741 O 0 0 3.0335 0.3369 -2.7351 O 0 0 1.4423 -1.7194 -2.4505 O 0 0 1.7408 -0.5089 -4.7488 O 0 0 2.8768 -0.5543 0.2958 O 0 0 3.1917 2.3858 1.2727 O 0 0 -4.0039 -1.9265 0.0038 H 0 0 1.6655 -1.7876 3.0465 H 0 0 -3.4688 -5.2361 3.1511 H 0 0 -1.8773 -4.9895 3.8310 H 0 0 0.9552 2.5137 2.4144 H 0 0 2.0864 1.8015 -0.3441 H 0 0 0.3646 -0.2653 -0.0781 H 0 0 2.4322 0.1211 2.1804 H 0 0 0.7706 4.2059 0.5777 H 0 0 -0.8169 3.6286 1.1212 H 0 0 -1.7134 4.8167 -2.0574 H 0 0 -0.7021 1.5195 -5.2171 H 0 0 3.2499 1.1978 -3.1521 H 0 0 1.8920 0.3073 -5.2711 H 0 0 3.7886 -0.2241 0.3642 H 0 0 3.9922 1.9692 0.9107 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 128 > 3.80214 > -11.53129 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8271 -5.1951 2.7180 N 0 0 -2.2301 -4.4450 1.6652 C 0 0 -1.0567 -4.6123 3.6819 C 0 0 -1.9763 -3.1472 1.4100 N 0 0 -0.7328 -3.2578 3.5092 C 0 0 -1.2187 -2.6141 2.3810 C 0 0 0.0129 -2.3931 4.2737 N 0 0 -0.0151 -1.2488 3.6234 C 0 0 -0.7533 -1.3288 2.4735 N 0 0 -0.6202 -5.3373 4.7746 N 0 0 1.4453 -0.0561 -3.8767 P 0 0 1.0429 1.3957 -4.4466 O 0 0 -0.1112 2.4440 -4.0376 P 0 0 0.1797 2.8203 -2.4949 O 0 0 -0.2919 4.0930 -1.6181 P 0 0 -0.0107 1.8521 1.4620 C 0 0 1 0 0 0 -0.9288 0.9991 2.1651 O 0 0 0.9002 0.9239 0.6669 C 0 0 2 0 0 0 -0.9967 -0.2750 1.5014 C 0 0 1 0 0 0 0.0179 -0.2680 0.3594 C 0 0 1 0 0 0 -0.8203 2.8143 0.5975 C 0 0 0.0523 3.6997 -0.0886 O 0 0 0.8185 5.2145 -1.9708 O 0 0 -1.7081 4.5318 -1.8565 O 0 0 0.3092 3.7824 -4.8423 O 0 0 -1.5107 1.9747 -4.3100 O 0 0 2.3854 -0.6991 -5.0227 O 0 0 2.0600 -0.0543 -2.5079 O 0 0 0.0808 -0.9153 -3.9924 O 0 0 -0.6588 -0.0486 -0.8742 O 0 0 1.9681 0.5110 1.5167 O 0 0 -2.8390 -4.9599 0.9299 H 0 0 0.4800 -0.3412 3.9406 H 0 0 -0.8761 -6.3113 4.8629 H 0 0 -0.0507 -4.9036 5.4886 H 0 0 0.5618 2.4216 2.2032 H 0 0 1.3331 1.4059 -0.2137 H 0 0 -2.0260 -0.3991 1.1455 H 0 0 0.5778 -1.2050 0.2696 H 0 0 -1.4880 3.4112 1.2286 H 0 0 -1.4640 2.2778 -0.1079 H 0 0 1.7667 4.9987 -1.8429 H 0 0 1.2092 4.1500 -4.7122 H 0 0 3.3287 -0.4340 -5.0654 H 0 0 -0.3680 -0.9760 -4.8623 H 0 0 -1.2398 -0.8133 -1.0272 H 0 0 2.5163 -0.1135 1.0115 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 129 > 3.82016 > -11.51327 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7340 -3.7775 3.1628 N 0 0 -2.5976 -2.6267 2.4625 C 0 0 -1.6517 -4.2694 3.8329 C 0 0 -1.5046 -1.8537 2.3174 N 0 0 -0.4573 -3.5371 3.7422 C 0 0 -0.4635 -2.3731 2.9862 C 0 0 0.7862 -3.7538 4.2855 N 0 0 1.5204 -2.7429 3.8734 C 0 0 0.8102 -1.8804 3.0801 N 0 0 -1.7424 -5.4381 4.5660 N 0 0 0.6292 0.4796 -5.9268 P 0 0 0.0176 1.9502 -5.6715 O 0 0 -1.0730 2.4910 -4.6124 P 0 0 -0.3431 2.3737 -3.1790 O 0 0 -0.8394 2.7544 -1.6915 P 0 0 0.4243 0.7299 0.8621 C 0 0 1 0 0 0 0.9344 -0.5909 1.1128 O 0 0 0.8888 1.5964 2.0245 C 0 0 2 0 0 0 1.3434 -0.6666 2.4906 C 0 0 1 0 0 0 0.8623 0.6080 3.1708 C 0 0 1 0 0 0 0.9123 1.2121 -0.4970 C 0 0 0.4565 2.5314 -0.7523 O 0 0 -0.9824 4.3645 -1.7433 O 0 0 -2.0812 2.0394 -1.2436 O 0 0 -1.1078 4.0827 -4.8940 O 0 0 -2.4116 1.8171 -4.6928 O 0 0 -0.6527 -0.4722 -6.1732 O 0 0 1.6671 0.4106 -7.0089 O 0 0 1.1642 0.0170 -4.4729 O 0 0 1.7229 1.0015 4.2254 O 0 0 0.0044 2.6790 2.2451 O 0 0 -3.4897 -2.2826 1.9504 H 0 0 2.5621 -2.5841 4.1169 H 0 0 -2.6211 -5.9363 4.6064 H 0 0 -0.9389 -5.8000 5.0615 H 0 0 -0.6717 0.6765 0.8503 H 0 0 1.8973 1.9956 1.8632 H 0 0 2.4371 -0.7484 2.5042 H 0 0 -0.1487 0.5154 3.5840 H 0 0 0.5807 0.5287 -1.2871 H 0 0 2.0074 1.2144 -0.5343 H 0 0 -0.2113 4.8985 -2.0299 H 0 0 -0.2675 4.5877 -4.8654 H 0 0 -1.0778 -0.4756 -7.0572 H 0 0 0.5396 0.0187 -3.7168 H 0 0 2.6207 1.0999 3.8653 H 0 0 0.2848 3.1214 3.0644 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 130 > 3.82902 > -11.50441 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8044 -3.0670 1.9322 N 0 0 -2.5594 -1.7565 1.6975 C 0 0 -1.7483 -3.8998 2.1619 C 0 0 -1.3757 -1.1163 1.6535 N 0 0 -0.4657 -3.3298 2.1333 C 0 0 -0.3648 -1.9696 1.8784 C 0 0 0.7796 -3.8800 2.3223 N 0 0 1.6204 -2.8770 2.1870 C 0 0 0.9768 -1.6990 1.9130 N 0 0 -1.9481 -5.2445 2.4123 N 0 0 -0.5201 -0.8055 -2.8753 P 0 0 -0.9999 0.0689 -4.1421 O 0 0 -1.0546 1.6555 -4.4292 P 0 0 -1.6887 2.3048 -3.0960 O 0 0 -1.0535 3.0224 -1.7983 P 0 0 0.6968 1.5427 0.8652 C 0 0 1 0 0 0 1.1039 0.2017 0.5336 O 0 0 1.4313 1.8906 2.1478 C 0 0 2 0 0 0 1.6330 -0.4193 1.7193 C 0 0 1 0 0 0 1.4292 0.5597 2.8693 C 0 0 1 0 0 0 1.0286 2.4761 -0.2887 C 0 0 0.2287 2.1211 -1.4107 O 0 0 -0.4036 4.3757 -2.4020 O 0 0 -2.0321 3.2525 -0.6828 O 0 0 0.4984 2.1042 -4.4022 O 0 0 -1.7748 2.0204 -5.6952 O 0 0 1.0608 -0.5066 -2.7340 O 0 0 -1.3167 -0.5744 -1.6247 O 0 0 -0.5665 -2.3244 -3.4261 O 0 0 2.4742 0.4765 3.8228 O 0 0 0.7416 2.8881 2.8757 O 0 0 -3.4350 -1.1412 1.5211 H 0 0 2.6958 -2.9446 2.2766 H 0 0 -2.8881 -5.6161 2.4249 H 0 0 -1.1636 -5.8594 2.5816 H 0 0 -0.3889 1.5253 1.0205 H 0 0 2.4530 2.2395 1.9560 H 0 0 2.6958 -0.6196 1.5370 H 0 0 0.4839 0.4039 3.4013 H 0 0 2.0738 2.3642 -0.5939 H 0 0 0.8544 3.5229 -0.0189 H 0 0 0.2314 4.3029 -3.1460 H 0 0 1.0435 1.8783 -3.6186 H 0 0 1.5387 -0.8479 -1.9484 H 0 0 -0.0673 -2.5485 -4.2400 H 0 0 3.3176 0.6343 3.3655 H 0 0 1.1845 2.9778 3.7368 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 131 > 3.83915 > -11.49428 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9925 -4.4539 2.6000 N 0 0 -1.7123 -3.4330 1.7559 C 0 0 -1.3850 -4.4799 3.8216 C 0 0 -0.8851 -2.3872 1.9445 N 0 0 -0.4999 -3.4314 4.1177 C 0 0 -0.3071 -2.4512 3.1541 C 0 0 0.2547 -3.1656 5.2352 N 0 0 0.8913 -2.0475 4.9600 C 0 0 0.5881 -1.5768 3.7094 N 0 0 -1.6405 -5.5000 4.7188 N 0 0 -2.2666 1.7285 -5.9014 P 0 0 -1.2638 2.0304 -4.6758 O 0 0 -0.0937 3.1272 -4.5025 P 0 0 0.5941 2.7769 -3.0856 O 0 0 1.1965 1.4022 -2.4911 P 0 0 1.0427 0.3673 0.9117 C 0 0 1 0 0 0 1.5726 -0.6416 1.7875 O 0 0 0.5962 1.5162 1.8049 C 0 0 2 0 0 0 1.1255 -0.3617 3.1265 C 0 0 1 0 0 0 0.1161 0.7753 3.0349 C 0 0 1 0 0 0 2.0995 0.7574 -0.1122 C 0 0 1.6063 1.7726 -0.9724 O 0 0 -0.1084 0.4612 -2.3252 O 0 0 2.2973 0.8007 -3.3163 O 0 0 1.0154 2.6776 -5.5895 O 0 0 -0.5489 4.5514 -4.6354 O 0 0 -3.2245 3.0263 -5.9856 O 0 0 -1.5964 1.3624 -7.1935 O 0 0 -3.2439 0.5817 -5.3149 O 0 0 0.1410 1.5981 4.1884 O 0 0 -0.4448 2.2622 1.2027 O 0 0 -2.2238 -3.4633 0.7999 H 0 0 1.5774 -1.5375 5.6226 H 0 0 -2.2847 -6.2375 4.4679 H 0 0 -1.1893 -5.5165 5.6234 H 0 0 0.1766 -0.0563 0.3881 H 0 0 1.4221 2.1967 2.0443 H 0 0 2.0071 -0.0776 3.7139 H 0 0 -0.9133 0.4232 2.9019 H 0 0 2.4154 -0.1206 -0.6872 H 0 0 2.9981 1.1365 0.3870 H 0 0 -0.8735 0.8003 -1.8135 H 0 0 1.3584 1.7590 -5.5643 H 0 0 -2.8850 3.8383 -6.4187 H 0 0 -3.7208 0.7502 -4.4745 H 0 0 1.0480 1.9266 4.3095 H 0 0 -0.7631 2.9019 1.8624 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 132 > 3.84147 > -11.49196 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8514 -3.5401 1.1897 N 0 0 -2.1909 -2.7425 0.3173 C 0 0 -2.4187 -3.5966 2.4827 C 0 0 -1.1211 -1.9558 0.5403 N 0 0 -1.3065 -2.8094 2.8196 C 0 0 -0.7317 -2.0355 1.8228 C 0 0 -0.6299 -2.6486 4.0033 N 0 0 0.3405 -1.8013 3.7315 C 0 0 0.3105 -1.3788 2.4297 N 0 0 -3.0547 -4.4013 3.4093 N 0 0 -2.8565 0.9828 -2.8333 P 0 0 -1.6770 1.0246 -3.9329 O 0 0 -0.6295 2.1873 -4.3260 P 0 0 0.3909 2.2736 -3.0798 O 0 0 1.3773 1.1892 -2.4043 P 0 0 1.0795 1.7828 1.1951 C 0 0 1 0 0 0 0.4796 0.4878 1.0251 O 0 0 2.4562 1.5336 1.7892 C 0 0 2 0 0 0 1.2420 -0.4854 1.7658 C 0 0 1 0 0 0 2.1875 0.3192 2.6535 C 0 0 1 0 0 0 1.0773 2.5267 -0.1347 C 0 0 1.9488 1.8974 -1.0681 O 0 0 0.3866 0.0343 -1.8588 O 0 0 2.4493 0.6772 -3.3235 O 0 0 0.2533 1.5160 -5.5025 O 0 0 -1.2635 3.4950 -4.7026 O 0 0 -3.5628 -0.4545 -3.0437 O 0 0 -2.4264 1.2618 -1.4227 O 0 0 -3.9542 2.0221 -3.4068 O 0 0 3.3778 -0.3905 2.9452 O 0 0 2.8867 2.6440 2.5538 O 0 0 -2.5760 -2.7387 -0.6966 H 0 0 1.0842 -1.4703 4.4430 H 0 0 -3.8512 -4.9561 3.1275 H 0 0 -2.7293 -4.4439 4.3656 H 0 0 0.4497 2.3399 1.9006 H 0 0 3.2177 1.3180 1.0313 H 0 0 1.7961 -1.1031 1.0475 H 0 0 1.7304 0.6251 3.6016 H 0 0 1.4328 3.5520 0.0055 H 0 0 0.0621 2.5695 -0.5409 H 0 0 -0.3394 0.2757 -1.2450 H 0 0 0.6940 0.6564 -5.3323 H 0 0 -3.1368 -1.2525 -2.6647 H 0 0 -4.2986 1.8937 -4.3161 H 0 0 3.7971 -0.6428 2.1051 H 0 0 3.7001 2.3807 3.0171 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 133 > 3.84886 > -11.48457 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7117 -1.4039 2.5691 N 0 0 -2.8508 -0.4393 2.1676 C 0 0 -3.2101 -2.6199 2.9312 C 0 0 -1.5097 -0.4981 2.0649 N 0 0 -1.8181 -2.7856 2.8580 C 0 0 -1.0570 -1.7087 2.4259 C 0 0 -1.0132 -3.8612 3.1477 N 0 0 0.2111 -3.4491 2.8979 C 0 0 0.2377 -2.1533 2.4530 N 0 0 -4.0483 -3.6352 3.3525 N 0 0 -2.2656 3.2498 -4.9766 P 0 0 -0.9157 2.4587 -5.3704 O 0 0 0.4009 2.1237 -4.4991 P 0 0 -0.1218 1.1271 -3.3439 O 0 0 0.6665 0.3270 -2.1853 P 0 0 1.5628 0.6585 1.0402 C 0 0 1 0 0 0 1.2152 -0.7267 0.8582 O 0 0 2.4827 0.6826 2.2494 C 0 0 2 0 0 0 1.4401 -1.4234 2.0965 C 0 0 1 0 0 0 1.8573 -0.3818 3.1262 C 0 0 1 0 0 0 2.2167 1.1952 -0.2253 C 0 0 1.2315 1.4870 -1.2127 O 0 0 -0.5380 -0.3450 -1.3408 O 0 0 1.6876 -0.6475 -2.6970 O 0 0 1.2599 1.1607 -5.4725 O 0 0 1.1443 3.3285 -4.0005 O 0 0 -2.9903 2.3183 -3.8734 O 0 0 -2.0634 4.6754 -4.5532 O 0 0 -3.2020 3.0741 -6.2827 O 0 0 2.7841 -0.9054 4.0613 O 0 0 2.4731 1.9523 2.8731 O 0 0 -3.3039 0.5069 1.8924 H 0 0 1.1087 -4.0401 3.0196 H 0 0 -5.0453 -3.4747 3.3997 H 0 0 -3.6737 -4.5335 3.6265 H 0 0 0.6358 1.2120 1.2363 H 0 0 3.5162 0.4278 1.9855 H 0 0 2.2306 -2.1622 1.9173 H 0 0 1.0098 0.0233 3.6913 H 0 0 2.9434 0.4873 -0.6370 H 0 0 2.7354 2.1361 -0.0168 H 0 0 -1.2550 0.2301 -0.9987 H 0 0 0.8366 0.3519 -5.8315 H 0 0 -2.6678 2.3426 -2.9474 H 0 0 -3.3872 2.1700 -6.6146 H 0 0 3.5492 -1.2516 3.5714 H 0 0 2.9806 1.8742 3.6990 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 134 > 3.89548 > -11.43795 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2996 -2.2944 5.8477 N 0 0 -0.8235 -1.2971 5.0660 C 0 0 -1.7046 -3.4544 5.2547 C 0 0 -0.6816 -1.2720 3.7273 N 0 0 -1.5964 -3.5307 3.8571 C 0 0 -1.0899 -2.4283 3.1827 C 0 0 -1.9082 -4.5364 2.9741 N 0 0 -1.5968 -4.0592 1.7885 C 0 0 -1.1006 -2.7836 1.8606 N 0 0 -2.1972 -4.5015 6.0109 N 0 0 1.5826 1.7537 -5.2335 P 0 0 0.5732 3.0088 -5.3049 O 0 0 -0.1837 3.8597 -4.1626 P 0 0 -0.7526 2.7531 -3.1376 O 0 0 -1.5061 2.8890 -1.7171 P 0 0 -0.1604 0.2561 0.4011 C 0 0 1 0 0 0 -1.1686 -0.6667 0.8514 O 0 0 1.1721 -0.4379 0.6511 C 0 0 2 0 0 0 -0.6620 -2.0025 0.7175 C 0 0 1 0 0 0 0.8575 -1.9206 0.5761 C 0 0 1 0 0 0 -0.4121 0.5714 -1.0720 C 0 0 -1.5921 1.3676 -1.1719 O 0 0 -0.4060 3.5835 -0.7557 O 0 0 -2.8261 3.6014 -1.7676 O 0 0 1.0182 4.5606 -3.3396 O 0 0 -1.2161 4.8176 -4.6815 O 0 0 2.9111 2.3110 -4.5035 O 0 0 1.0086 0.5146 -4.6095 O 0 0 2.0579 1.5550 -6.7662 O 0 0 1.2580 -2.4553 -0.6816 O 0 0 1.5883 -0.1185 1.9780 O 0 0 -0.5156 -0.3987 5.5899 H 0 0 -1.7069 -4.5871 0.8510 H 0 0 -2.2581 -4.4071 7.0155 H 0 0 -2.4967 -5.3606 5.5701 H 0 0 -0.2706 1.1665 1.0010 H 0 0 1.9573 -0.1066 -0.0355 H 0 0 -1.1307 -2.4424 -0.1713 H 0 0 1.3820 -2.5006 1.3429 H 0 0 -0.5948 -0.3313 -1.6609 H 0 0 0.4407 1.1041 -1.5051 H 0 0 -0.2719 4.5533 -0.8148 H 0 0 1.7162 3.9976 -2.9438 H 0 0 2.9435 2.3268 -3.5235 H 0 0 2.4571 2.3151 -7.2405 H 0 0 0.8276 -1.9446 -1.3868 H 0 0 2.4236 -0.5887 2.1419 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 135 > 3.89856 > -11.43487 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1342 -3.2610 5.0200 N 0 0 -0.7766 -1.9628 4.8792 C 0 0 -1.4075 -3.9896 3.8993 C 0 0 -0.6424 -1.2442 3.7484 N 0 0 -1.2965 -3.3310 2.6648 C 0 0 -0.9198 -1.9952 2.6717 C 0 0 -1.4955 -3.7710 1.3781 N 0 0 -1.2428 -2.7278 0.6175 C 0 0 -0.8934 -1.6259 1.3539 N 0 0 -1.7754 -5.3190 3.9907 N 0 0 1.4565 -0.0908 -4.6921 P 0 0 0.1652 0.8534 -4.9061 O 0 0 -0.8317 1.5506 -3.8458 P 0 0 0.0848 2.6271 -3.0678 O 0 0 -0.2307 3.5313 -1.7685 P 0 0 -0.2945 1.7870 1.7564 C 0 0 1 0 0 0 -1.2009 0.6912 1.5483 O 0 0 1.1117 1.2087 1.6378 C 0 0 2 0 0 0 -0.5412 -0.3332 0.7924 C 0 0 1 0 0 0 0.9593 -0.0516 0.8064 C 0 0 1 0 0 0 -0.6120 2.8946 0.7494 C 0 0 -0.3542 2.4544 -0.5736 O 0 0 1.1796 4.2692 -1.4826 O 0 0 -1.4026 4.4566 -1.9209 O 0 0 -1.7880 2.4675 -4.7717 O 0 0 -1.5649 0.5899 -2.9555 O 0 0 0.9751 -1.2366 -3.6598 O 0 0 2.0672 -0.6155 -5.9589 O 0 0 2.4607 0.8136 -3.8043 O 0 0 1.4246 0.1648 -0.5225 O 0 0 1.5434 0.8435 2.9488 O 0 0 -0.5711 -1.4318 5.8024 H 0 0 -1.2942 -2.7118 -0.4628 H 0 0 -1.8440 -5.7585 4.8986 H 0 0 -1.9763 -5.8563 3.1581 H 0 0 -0.4865 2.1736 2.7638 H 0 0 1.8318 1.9304 1.2393 H 0 0 -0.9524 -0.3053 -0.2236 H 0 0 1.5401 -0.8906 1.2044 H 0 0 -0.0041 3.7799 0.9630 H 0 0 -1.6703 3.1682 0.8092 H 0 0 1.9876 3.7218 -1.3844 H 0 0 -1.3765 3.1166 -5.3812 H 0 0 0.4515 -1.9925 -4.0011 H 0 0 2.1397 1.1829 -2.9543 H 0 0 0.9274 0.9098 -0.8999 H 0 0 2.4322 0.4575 2.8655 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 136 > 3.91344 > -11.41999 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7762 -3.4598 3.2165 N 0 0 -2.7777 -2.1776 2.7821 C 0 0 -1.5786 -4.0851 3.4060 C 0 0 -1.7279 -1.3854 2.4934 N 0 0 -0.4185 -3.3425 3.1362 C 0 0 -0.5716 -2.0367 2.6928 C 0 0 0.9134 -3.6687 3.2287 N 0 0 1.5577 -2.5863 2.8481 C 0 0 0.7027 -1.5716 2.5071 N 0 0 -1.5252 -5.3948 3.8440 N 0 0 -2.4285 1.9643 -4.9312 P 0 0 -0.8901 2.2809 -5.2894 O 0 0 0.5200 1.6847 -4.7859 P 0 0 0.6104 2.0994 -3.2286 O 0 0 1.7106 1.7540 -2.0985 P 0 0 -0.2038 1.3837 1.0315 C 0 0 1 0 0 0 0.3515 0.0673 0.8603 O 0 0 0.6123 2.0381 2.1354 C 0 0 2 0 0 0 1.1121 -0.2620 2.0367 C 0 0 1 0 0 0 0.8865 0.8579 3.0450 C 0 0 1 0 0 0 -0.1998 2.1198 -0.3019 C 0 0 1.1329 2.3821 -0.7259 O 0 0 1.5774 0.1544 -1.8998 O 0 0 3.1013 2.2089 -2.4377 O 0 0 0.2870 0.0860 -4.7387 O 0 0 1.7031 2.1140 -5.6044 O 0 0 -2.4468 1.6461 -3.3479 O 0 0 -3.3998 3.0264 -5.3590 O 0 0 -2.7039 0.5227 -5.6093 O 0 0 2.0267 1.0729 3.8586 O 0 0 -0.1343 3.0472 2.7883 O 0 0 -3.7567 -1.7301 2.6488 H 0 0 2.6330 -2.4817 2.7983 H 0 0 -2.3835 -5.8968 4.0255 H 0 0 -0.6363 -5.8566 3.9807 H 0 0 -1.2476 1.2601 1.3474 H 0 0 1.5465 2.4783 1.7691 H 0 0 2.1645 -0.3345 1.7364 H 0 0 0.0360 0.6700 3.7103 H 0 0 -0.7119 3.0823 -0.2080 H 0 0 -0.7224 1.5254 -1.0576 H 0 0 0.7019 -0.2322 -1.6862 H 0 0 -0.4192 -0.2731 -4.1609 H 0 0 -2.4496 2.3956 -2.7151 H 0 0 -2.1247 -0.2346 -5.3820 H 0 0 2.7842 1.2586 3.2781 H 0 0 0.3851 3.3428 3.5555 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 137 > 3.93526 > -11.39817 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.5544 -2.9216 4.3958 N 0 0 -3.1510 -2.1852 3.3342 C 0 0 -2.6077 -3.4520 5.2230 C 0 0 -1.8974 -1.8811 2.9489 N 0 0 -1.2647 -3.1927 4.9082 C 0 0 -0.9982 -2.4223 3.7853 C 0 0 -0.0955 -3.5688 5.5251 N 0 0 0.8622 -3.0383 4.7951 C 0 0 0.3672 -2.3380 3.7267 N 0 0 -2.9705 -4.2094 6.3206 N 0 0 -0.6941 5.0071 -5.7920 P 0 0 -0.2871 3.8299 -4.7675 O 0 0 0.3968 2.3899 -5.0165 P 0 0 0.4403 1.7069 -3.5556 O 0 0 0.9236 0.2433 -3.0764 P 0 0 0.4732 -0.7717 0.6938 C 0 0 1 0 0 0 0.7059 -1.9854 1.4265 O 0 0 1.2572 0.3128 1.4184 C 0 0 2 0 0 0 1.1735 -1.6388 2.7434 C 0 0 1 0 0 0 1.1069 -0.1207 2.8615 C 0 0 1 0 0 0 0.8827 -0.9630 -0.7585 C 0 0 0.5950 0.2154 -1.4944 O 0 0 -0.1815 -0.7470 -3.7199 O 0 0 2.3429 -0.0888 -3.4365 O 0 0 -0.7470 1.5538 -5.7950 O 0 0 1.7209 2.4405 -5.7214 O 0 0 -1.4408 6.1088 -4.8763 O 0 0 0.4372 5.5495 -6.6158 O 0 0 -1.8993 4.3688 -6.6603 O 0 0 2.1479 0.3918 3.6751 O 0 0 0.6976 1.5930 1.1948 O 0 0 -3.9454 -1.7878 2.7117 H 0 0 1.9222 -3.1277 4.9910 H 0 0 -3.9492 -4.3731 6.5138 H 0 0 -2.2677 -4.6008 6.9331 H 0 0 -0.6004 -0.5451 0.7308 H 0 0 2.3105 0.3320 1.1140 H 0 0 2.2007 -2.0116 2.8353 H 0 0 0.1578 0.2341 3.2793 H 0 0 0.3379 -1.8080 -1.1939 H 0 0 1.9514 -1.1936 -0.8342 H 0 0 -1.1303 -0.5795 -3.5364 H 0 0 -1.6372 1.4797 -5.3902 H 0 0 -0.8983 6.7252 -4.3399 H 0 0 -2.6813 4.0078 -6.1912 H 0 0 2.9973 0.0903 3.3105 H 0 0 1.1654 2.2198 1.7727 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 138 > 3.95399 > -11.37944 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3113 -4.7554 5.3335 N 0 0 -0.2349 -3.9657 5.5599 C 0 0 -2.0817 -4.5136 4.2335 C 0 0 0.2168 -2.9273 4.8302 N 0 0 -1.6966 -3.4483 3.4047 C 0 0 -0.5669 -2.7254 3.7595 C 0 0 -2.2476 -2.9468 2.2497 N 0 0 -1.4739 -1.9375 1.9113 C 0 0 -0.4350 -1.7697 2.7877 N 0 0 -3.1918 -5.2906 3.9608 N 0 0 -0.1469 3.1505 -6.7628 P 0 0 0.3262 2.2787 -5.4922 O 0 0 -0.1319 0.8225 -4.9709 P 0 0 0.5805 0.6564 -3.5324 O 0 0 0.6585 1.6437 -2.2571 P 0 0 0.7433 0.9216 1.1071 C 0 0 1 0 0 0 0.9212 -0.4859 1.3508 O 0 0 0.8629 1.5835 2.4676 C 0 0 2 0 0 0 0.5981 -0.7504 2.7298 C 0 0 1 0 0 0 0.1657 0.5722 3.3526 C 0 0 1 0 0 0 1.7816 1.4051 0.1059 C 0 0 1.5191 0.8179 -1.1655 O 0 0 1.6705 2.8070 -2.7465 O 0 0 -0.6743 2.1418 -1.7776 O 0 0 -1.6933 1.0234 -4.6025 O 0 0 0.1374 -0.2987 -5.9320 O 0 0 0.3433 2.3093 -8.0516 O 0 0 -1.6022 3.5175 -6.7740 O 0 0 0.8547 4.4195 -6.7446 O 0 0 0.5824 0.6804 4.7028 O 0 0 0.2112 2.8388 2.4845 O 0 0 0.3396 -4.2028 6.4489 H 0 0 -1.6207 -1.3002 1.0499 H 0 0 -3.4383 -6.0470 4.5844 H 0 0 -3.7596 -5.1101 3.1440 H 0 0 -0.2628 1.0544 0.6908 H 0 0 1.9082 1.7248 2.7672 H 0 0 1.4963 -1.1638 3.2028 H 0 0 -0.9214 0.7147 3.3306 H 0 0 2.7862 1.0870 0.4025 H 0 0 1.7746 2.4965 0.0185 H 0 0 2.5517 2.5525 -3.0939 H 0 0 -1.9451 1.7367 -3.9779 H 0 0 -0.1861 1.5364 -8.3423 H 0 0 1.8223 4.2594 -6.7556 H 0 0 1.5466 0.5600 4.7343 H 0 0 0.2093 3.1532 3.4048 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 139 > 3.95916 > -11.37427 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9115 10.5691 -1.2643 N 0 0 1.5990 9.8629 -0.3361 C 0 0 0.1507 9.8904 -2.1708 C 0 0 1.6509 8.5289 -0.1613 N 0 0 0.1362 8.4900 -2.0741 C 0 0 0.8916 7.8991 -1.0707 C 0 0 -0.5151 7.5341 -2.8162 N 0 0 -0.1659 6.3864 -2.2763 C 0 0 0.6890 6.5534 -1.2176 N 0 0 -0.5704 10.5661 -3.1374 N 0 0 -1.9352 0.8829 0.9877 P 0 0 -0.3243 0.8231 1.0135 O 0 0 0.7731 0.6876 -0.1602 P 0 0 2.1902 0.6094 0.6036 O 0 0 2.9680 1.6283 1.5823 P 0 0 2.8851 5.4892 1.2411 C 0 0 1 0 0 0 2.6127 5.7393 -0.1460 O 0 0 1.5484 5.5555 1.9691 C 0 0 2 0 0 0 1.2311 5.4682 -0.4167 C 0 0 1 0 0 0 0.5041 5.2709 0.9102 C 0 0 1 0 0 0 3.6188 4.1542 1.3750 C 0 0 2.8467 3.0737 0.8688 O 0 0 1.9858 1.7528 2.8615 O 0 0 4.3673 1.1992 1.9196 O 0 0 0.5648 -0.8208 -0.7040 O 0 0 0.6936 1.7424 -1.2249 O 0 0 -2.3949 -0.4377 0.1789 O 0 0 -2.5775 1.0370 2.3357 O 0 0 -2.2689 2.0849 -0.0410 O 0 0 0.0726 3.9187 1.0030 O 0 0 1.3710 6.8912 2.4401 O 0 0 2.1866 10.4526 0.3593 H 0 0 -0.4984 5.4110 -2.6053 H 0 0 -0.5335 11.5758 -3.1753 H 0 0 -1.1349 10.0605 -3.8066 H 0 0 3.5597 6.2823 1.5840 H 0 0 1.5106 4.8893 2.8366 H 0 0 1.1951 4.5669 -1.0397 H 0 0 -0.3878 5.9010 0.9990 H 0 0 3.8715 3.9741 2.4256 H 0 0 4.5474 4.1810 0.7955 H 0 0 1.0513 2.0128 2.7161 H 0 0 0.6112 -1.5647 -0.0664 H 0 0 -2.4196 -1.2975 0.6502 H 0 0 -1.8927 2.0523 -0.9463 H 0 0 -0.3651 3.8105 1.8646 H 0 0 0.5068 6.9308 2.8843 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 140 > 3.9636 > -11.36983 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0269 -5.0794 3.5979 N 0 0 -2.2907 -4.4893 2.4082 C 0 0 -1.2287 -4.4265 4.4916 C 0 0 -1.8679 -3.2962 1.9480 N 0 0 -0.7311 -3.1714 4.1059 C 0 0 -1.0895 -2.6876 2.8561 C 0 0 0.0866 -2.2756 4.7529 N 0 0 0.2234 -1.2692 3.9156 C 0 0 -0.4793 -1.4653 2.7567 N 0 0 -0.9321 -4.9889 5.7191 N 0 0 1.0738 0.8880 -5.1961 P 0 0 0.3939 2.3451 -5.0702 O 0 0 0.5616 3.5277 -3.9857 P 0 0 0.1410 2.8640 -2.5770 O 0 0 -1.3040 2.4301 -2.0016 P 0 0 0.3678 1.5878 1.4436 C 0 0 1 0 0 0 -0.6190 0.7819 2.1062 O 0 0 1.3764 0.6287 0.8221 C 0 0 2 0 0 0 -0.5567 -0.5656 1.6172 C 0 0 1 0 0 0 0.6381 -0.6863 0.6758 C 0 0 1 0 0 0 -0.3359 2.5123 0.4498 C 0 0 -1.0045 1.7687 -0.5580 O 0 0 -2.0244 3.8390 -1.6665 O 0 0 -2.0917 1.5468 -2.9260 O 0 0 2.1629 3.7056 -3.8539 O 0 0 -0.1745 4.7918 -4.3233 O 0 0 0.2993 0.1797 -6.4245 O 0 0 2.5688 0.8949 -5.3316 O 0 0 0.5335 0.0827 -3.9030 O 0 0 0.1869 -0.8604 -0.6634 O 0 0 2.4402 0.4527 1.7586 O 0 0 -2.9287 -5.0545 1.7374 H 0 0 0.8138 -0.3814 4.0976 H 0 0 -1.3105 -5.8952 5.9590 H 0 0 -0.3420 -4.5024 6.3802 H 0 0 0.8376 2.2128 2.2120 H 0 0 1.8073 1.0141 -0.1075 H 0 0 -1.5061 -0.7679 1.1081 H 0 0 1.2666 -1.5533 0.9057 H 0 0 0.3928 3.1901 -0.0062 H 0 0 -1.0926 3.1099 0.9686 H 0 0 -1.5628 4.4890 -1.0955 H 0 0 2.7102 2.9222 -3.6330 H 0 0 0.5624 0.4041 -7.3424 H 0 0 -0.4339 0.0131 -3.7573 H 0 0 -0.3826 -0.1076 -0.8933 H 0 0 3.0714 -0.1750 1.3671 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 141 > 3.96517 > -11.36826 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9937 -5.0460 4.7955 N 0 0 -1.6375 -5.1498 3.4933 C 0 0 -1.9149 -3.8257 5.4010 C 0 0 -1.1970 -4.1865 2.6611 N 0 0 -1.4632 -2.7514 4.6190 C 0 0 -1.1359 -3.0052 3.2950 C 0 0 -1.2671 -1.4244 4.9189 N 0 0 -0.8277 -0.8824 3.8032 C 0 0 -0.7411 -1.7967 2.7872 N 0 0 -2.2676 -3.6700 6.7283 N 0 0 1.7940 4.5488 -4.3946 P 0 0 0.7050 3.6619 -5.1825 O 0 0 -0.8254 3.2482 -4.8944 P 0 0 -0.7732 2.3697 -3.5414 O 0 0 -0.0599 0.9572 -3.2224 P 0 0 0.3138 0.5197 0.5280 C 0 0 1 0 0 0 -0.7947 -0.2662 1.0003 O 0 0 1.4124 -0.4780 0.1969 C 0 0 2 0 0 0 -0.2915 -1.5459 1.4302 C 0 0 1 0 0 0 1.2262 -1.4998 1.2984 C 0 0 1 0 0 0 -0.1280 1.3908 -0.6390 C 0 0 -0.5418 0.5744 -1.7286 O 0 0 -0.8686 -0.0913 -4.1507 O 0 0 1.4273 0.9436 -3.4299 O 0 0 -1.5326 4.6206 -4.4160 O 0 0 -1.5129 2.5675 -6.0424 O 0 0 1.5519 4.2425 -2.8275 O 0 0 3.2104 4.3457 -4.8496 O 0 0 1.2697 6.0684 -4.5663 O 0 0 1.7637 -2.7617 0.9426 O 0 0 2.6871 0.1333 0.2500 O 0 0 -1.7186 -6.1426 3.0642 H 0 0 -0.5590 0.1575 3.6769 H 0 0 -2.5893 -4.4696 7.2564 H 0 0 -2.2078 -2.7659 7.1766 H 0 0 0.6253 1.1776 1.3497 H 0 0 1.2863 -0.9361 -0.7907 H 0 0 -0.7427 -2.3079 0.7841 H 0 0 1.7230 -1.1767 2.2209 H 0 0 0.6876 2.0521 -0.9479 H 0 0 -0.9869 2.0057 -0.3520 H 0 0 -1.8448 -0.1400 -4.0694 H 0 0 -1.1926 5.0751 -3.6164 H 0 0 1.9466 3.4328 -2.4398 H 0 0 0.3610 6.2994 -4.2811 H 0 0 1.3344 -3.0552 0.1211 H 0 0 3.3512 -0.5704 0.1518 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 142 > 3.98969 > -11.34374 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9737 -4.6156 5.0421 N 0 0 -3.4425 -4.1229 3.8711 C 0 0 -1.8305 -4.0851 5.5657 C 0 0 -2.9299 -3.1405 3.1054 N 0 0 -1.2156 -3.0513 4.8426 C 0 0 -1.8108 -2.6462 3.6571 C 0 0 -0.0772 -2.3204 5.0842 N 0 0 0.0201 -1.4905 4.0670 C 0 0 -1.0086 -1.6447 3.1772 N 0 0 -1.3117 -4.5567 6.7569 N 0 0 2.1141 3.3806 -6.4794 P 0 0 2.5979 2.4315 -5.2684 O 0 0 1.7709 1.5805 -4.1750 P 0 0 0.7477 2.6394 -3.5146 O 0 0 -0.4825 2.4241 -2.4927 P 0 0 0.1696 0.6995 0.9658 C 0 0 1 0 0 0 -0.6888 0.4121 2.0810 O 0 0 0.6206 -0.6531 0.4244 C 0 0 2 0 0 0 -1.2203 -0.9162 1.9369 C 0 0 1 0 0 0 -0.5430 -1.5715 0.7340 C 0 0 1 0 0 0 -0.6147 1.5425 -0.0363 C 0 0 0.2062 1.8353 -1.1552 O 0 0 -0.8932 3.9346 -2.0865 O 0 0 -1.6085 1.6010 -3.0488 O 0 0 0.8149 0.6320 -5.0696 O 0 0 2.6249 0.8406 -3.1867 O 0 0 3.4787 3.9802 -7.1019 O 0 0 1.2124 2.7213 -7.4820 O 0 0 1.4555 4.6560 -5.7352 O 0 0 -1.4399 -1.5814 -0.3721 O 0 0 1.7606 -1.0723 1.1716 O 0 0 -4.3529 -4.5822 3.5013 H 0 0 0.8105 -0.7654 3.9291 H 0 0 -1.7845 -5.3039 7.2468 H 0 0 -0.4643 -4.1630 7.1428 H 0 0 1.0254 1.2771 1.3342 H 0 0 0.8992 -0.6204 -0.6331 H 0 0 -2.3036 -0.8169 1.8022 H 0 0 -0.2352 -2.6059 0.9207 H 0 0 -0.9275 2.4829 0.4311 H 0 0 -1.5283 1.0340 -0.3610 H 0 0 -0.2001 4.5363 -1.7408 H 0 0 0.2258 1.0459 -5.7357 H 0 0 4.0038 3.4238 -7.7156 H 0 0 1.9909 5.1485 -5.0774 H 0 0 -2.1955 -2.1431 -0.1282 H 0 0 2.0143 -1.9526 0.8454 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 143 > 3.99518 > -11.33825 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7372 -4.1048 5.9661 N 0 0 -3.4772 -3.4139 5.0669 C 0 0 -1.3767 -4.0308 5.8909 C 0 0 -3.0572 -2.6244 4.0599 N 0 0 -0.8354 -3.2311 4.8724 C 0 0 -1.7165 -2.5776 4.0234 C 0 0 0.4651 -2.9524 4.5256 N 0 0 0.3779 -2.1496 3.4862 C 0 0 -0.9227 -1.8856 3.1487 N 0 0 -0.5793 -4.7201 6.7849 N 0 0 1.6317 3.3699 -6.7417 P 0 0 2.2069 2.5852 -5.4548 O 0 0 2.0384 2.8787 -3.8767 P 0 0 0.4703 2.6419 -3.5825 O 0 0 -0.3954 2.7106 -2.2226 P 0 0 -0.0977 0.1993 0.5658 C 0 0 1 0 0 0 -0.5260 0.0915 1.9326 O 0 0 -1.0735 -0.6381 -0.2487 C 0 0 2 0 0 0 -1.3861 -1.0573 2.0507 C 0 0 1 0 0 0 -1.3636 -1.7750 0.7072 C 0 0 1 0 0 0 -0.0598 1.6635 0.1556 C 0 0 0.4065 1.7734 -1.1796 O 0 0 -0.1306 4.2113 -1.6806 O 0 0 -1.8453 2.3640 -2.4034 O 0 0 2.7549 1.6064 -3.1828 O 0 0 2.5684 4.2106 -3.4314 O 0 0 0.0347 3.1297 -6.6980 O 0 0 2.0426 4.8100 -6.8409 O 0 0 2.1103 2.4579 -7.9879 O 0 0 -2.6027 -2.4004 0.4220 O 0 0 -0.4833 -1.0987 -1.4493 O 0 0 -4.5523 -3.5105 5.1736 H 0 0 1.2171 -1.7362 2.9436 H 0 0 -1.0088 -5.2858 7.5041 H 0 0 0.4285 -4.6649 6.7270 H 0 0 0.9138 -0.2205 0.4872 H 0 0 -1.9856 -0.0823 -0.4969 H 0 0 -2.3865 -0.6913 2.3097 H 0 0 -0.5833 -2.5431 0.6502 H 0 0 0.6201 2.2224 0.8075 H 0 0 -1.0489 2.1233 0.2673 H 0 0 0.7942 4.5160 -1.5616 H 0 0 2.4644 0.7042 -3.4347 H 0 0 -0.5094 3.6715 -6.0877 H 0 0 1.8697 1.5071 -7.9990 H 0 0 -3.3000 -1.7236 0.4537 H 0 0 -1.1107 -1.7155 -1.8636 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 144 > 4.0105 > -11.32293 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0370 -4.8065 4.3512 N 0 0 1.0178 -3.8907 4.5322 C 0 0 -0.9488 -4.5413 3.4457 C 0 0 1.1805 -2.6997 3.9247 N 0 0 -0.8720 -3.3214 2.7559 C 0 0 0.1936 -2.4802 3.0420 C 0 0 -1.6884 -2.7589 1.8042 N 0 0 -1.1357 -1.5983 1.5211 C 0 0 0.0118 -1.3868 2.2377 N 0 0 -1.9733 -5.4437 3.2304 N 0 0 -1.3229 -0.2440 -5.5670 P 0 0 -0.5026 1.1296 -5.7632 O 0 0 0.3581 2.0382 -4.7461 P 0 0 -0.6496 2.3568 -3.5270 O 0 0 -0.4287 3.0685 -2.0955 P 0 0 0.4369 1.7323 0.9755 C 0 0 1 0 0 0 0.8348 0.3525 0.8724 O 0 0 0.7661 2.1412 2.3998 C 0 0 2 0 0 0 0.8643 -0.2110 2.1982 C 0 0 1 0 0 0 0.4127 0.8815 3.1608 C 0 0 1 0 0 0 1.1680 2.5586 -0.0720 C 0 0 0.7141 2.1847 -1.3696 O 0 0 0.3257 4.4489 -2.4732 O 0 0 -1.6912 3.2515 -1.3033 O 0 0 1.4241 1.0066 -4.1046 O 0 0 0.9765 3.2534 -5.3745 O 0 0 -0.1989 -1.3940 -5.4156 O 0 0 -2.3436 -0.2228 -4.4665 O 0 0 -1.9441 -0.5278 -7.0331 O 0 0 1.0949 0.8079 4.4007 O 0 0 -0.0196 3.2440 2.8092 O 0 0 1.7733 -4.1532 5.2648 H 0 0 -1.5245 -0.8791 0.8131 H 0 0 -1.9925 -6.3104 3.7501 H 0 0 -2.7053 -5.2443 2.5622 H 0 0 -0.6438 1.7738 0.7918 H 0 0 1.8251 2.3987 2.5217 H 0 0 1.8909 -0.5438 2.3902 H 0 0 -0.6624 0.8395 3.3725 H 0 0 2.2445 2.3612 -0.0413 H 0 0 1.0074 3.6307 0.0827 H 0 0 1.1435 4.4092 -3.0136 H 0 0 1.0933 0.2100 -3.6385 H 0 0 0.2177 -1.5427 -4.5406 H 0 0 -1.3393 -0.5655 -7.8045 H 0 0 2.0505 0.8500 4.2263 H 0 0 0.1450 3.3819 3.7576 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 145 > 4.04623 > -11.2872 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.4390 -3.1061 1.6527 N 0 0 -3.3005 -1.9013 1.0519 C 0 0 -2.3344 -3.7009 2.1882 C 0 0 -2.1864 -1.1614 0.8975 N 0 0 -1.1177 -3.0097 2.0774 C 0 0 -1.1243 -1.7769 1.4413 C 0 0 0.1514 -3.3334 2.4879 N 0 0 0.9037 -2.3256 2.1008 C 0 0 0.1758 -1.3382 1.4891 N 0 0 -2.4234 -4.9340 2.8065 N 0 0 1.5230 0.0982 -3.7121 P 0 0 -0.0228 0.5450 -3.8391 O 0 0 -1.2574 0.4462 -2.8043 P 0 0 -0.9184 1.5194 -1.6524 O 0 0 -0.8909 3.1300 -1.6203 P 0 0 0.3531 2.1039 1.5551 C 0 0 1 0 0 0 -0.2802 0.9263 1.0329 O 0 0 1.8371 1.9184 1.2962 C 0 0 2 0 0 0 0.7022 -0.1199 0.8942 C 0 0 1 0 0 0 1.9875 0.4272 1.5136 C 0 0 1 0 0 0 -0.2688 3.3506 0.9344 C 0 0 0.1250 3.5108 -0.4232 O 0 0 -0.0523 3.5235 -2.9462 O 0 0 -2.2432 3.7778 -1.5428 O 0 0 -2.4846 1.1191 -3.6135 O 0 0 -1.5357 -0.9408 -2.3025 O 0 0 1.4489 -1.4479 -3.2451 O 0 0 2.3623 0.3360 -4.9329 O 0 0 2.0508 0.8528 -2.3836 O 0 0 3.1440 -0.0768 0.8675 O 0 0 2.6109 2.6691 2.2122 O 0 0 -4.2096 -1.4764 0.6404 H 0 0 1.9743 -2.2654 2.2395 H 0 0 -3.3180 -5.4012 2.8635 H 0 0 -1.6022 -5.3739 3.1992 H 0 0 0.1478 2.1247 2.6334 H 0 0 2.1327 2.1981 0.2792 H 0 0 0.8216 -0.3375 -0.1735 H 0 0 2.0730 0.2029 2.5835 H 0 0 0.0696 4.2416 1.4725 H 0 0 -1.3613 3.3079 0.9979 H 0 0 0.8414 3.1426 -3.0757 H 0 0 -2.3727 2.0212 -3.9818 H 0 0 1.2681 -2.1380 -3.9183 H 0 0 2.3554 1.7823 -2.4512 H 0 0 3.0725 0.1193 -0.0822 H 0 0 3.5408 2.4147 2.0843 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 146 > 4.08593 > -11.2475 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9840 -3.6858 3.9471 N 0 0 -2.2259 -2.3732 3.7200 C 0 0 -0.9733 -4.2932 3.2609 C 0 0 -1.5913 -1.5331 2.8806 N 0 0 -0.2472 -3.5017 2.3569 C 0 0 -0.6063 -2.1674 2.2265 C 0 0 0.8093 -3.8012 1.5306 N 0 0 1.0898 -2.6742 0.9126 C 0 0 0.2588 -1.6546 1.2978 N 0 0 -0.6869 -5.6309 3.4594 N 0 0 -0.4744 -0.8953 -3.6181 P 0 0 -0.4392 0.6711 -3.2325 O 0 0 -0.4923 1.9858 -4.1677 P 0 0 -0.2537 3.2292 -3.1725 O 0 0 0.6990 3.4974 -1.9014 P 0 0 -1.1561 1.5079 0.9582 C 0 0 1 0 0 0 -0.9947 0.1569 0.4981 O 0 0 -0.1146 1.7214 2.0506 C 0 0 2 0 0 0 0.3332 -0.2921 0.7989 C 0 0 1 0 0 0 0.9626 0.6870 1.7862 C 0 0 1 0 0 0 -1.0308 2.4563 -0.2349 C 0 0 0.2706 2.3958 -0.7996 O 0 0 2.1569 2.9830 -2.3746 O 0 0 0.6856 4.9131 -1.4003 O 0 0 0.8736 1.9027 -5.0280 O 0 0 -1.7329 2.0995 -5.0060 O 0 0 -1.9182 -1.1226 -4.3061 O 0 0 0.6886 -1.3707 -4.4391 O 0 0 -0.6239 -1.6393 -2.1913 O 0 0 2.1074 1.2976 1.1982 O 0 0 -0.7324 1.4297 3.3043 O 0 0 -3.0403 -1.9420 4.2920 H 0 0 1.8768 -2.5378 0.1833 H 0 0 -1.2305 -6.1660 4.1230 H 0 0 0.0638 -6.0789 2.9515 H 0 0 -2.1744 1.5911 1.3552 H 0 0 0.2477 2.7535 2.0910 H 0 0 0.8884 -0.3280 -0.1462 H 0 0 1.3094 0.1955 2.7014 H 0 0 -1.2386 3.4840 0.0805 H 0 0 -1.7474 2.1735 -1.0130 H 0 0 2.2714 2.0403 -2.6181 H 0 0 1.7320 1.8095 -4.5651 H 0 0 -2.0440 -0.8577 -5.2421 H 0 0 -1.3656 -1.3880 -1.6006 H 0 0 1.8233 1.7643 0.3942 H 0 0 -0.0593 1.5516 3.9955 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 147 > 4.09896 > -11.23447 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7481 -4.5436 1.7545 N 0 0 -1.6958 -3.3946 1.0412 C 0 0 -1.0112 -4.6380 2.8985 C 0 0 -0.9946 -2.2751 1.2998 N 0 0 -0.2394 -3.5217 3.2574 C 0 0 -0.2823 -2.4085 2.4292 C 0 0 0.5953 -3.2989 4.3262 N 0 0 1.0504 -2.0765 4.1540 C 0 0 0.5517 -1.4954 3.0166 N 0 0 -1.0343 -5.7898 3.6622 N 0 0 -1.3054 -0.3410 -5.1753 P 0 0 -0.8548 0.6076 -3.9507 O 0 0 -0.3088 2.1255 -3.9273 P 0 0 -0.0107 2.4232 -2.3699 O 0 0 0.6123 3.7197 -1.6351 P 0 0 0.2676 1.0309 0.6461 C 0 0 1 0 0 0 0.9517 -0.1275 1.1471 O 0 0 -0.7611 1.4119 1.7053 C 0 0 2 0 0 0 0.8603 -0.1434 2.5790 C 0 0 1 0 0 0 -0.1887 0.8822 3.0054 C 0 0 1 0 0 0 1.3059 2.1109 0.3479 C 0 0 0.6742 3.3102 -0.0727 O 0 0 2.1583 3.7221 -2.1111 O 0 0 -0.1227 4.9982 -1.9161 O 0 0 1.1645 2.0131 -4.5834 O 0 0 -1.2119 3.1240 -4.5910 O 0 0 -1.6387 -1.7655 -4.4900 O 0 0 -2.4096 0.2094 -6.0301 O 0 0 0.0707 -0.6267 -5.9745 O 0 0 0.4278 1.9302 3.7467 O 0 0 -1.9680 0.7076 1.4131 O 0 0 -2.3001 -3.3752 0.1407 H 0 0 1.7353 -1.5628 4.8151 H 0 0 -1.6055 -6.5713 3.3716 H 0 0 -0.4901 -5.8583 4.5118 H 0 0 -0.2293 0.7455 -0.2878 H 0 0 -0.9928 2.4808 1.7182 H 0 0 1.8553 0.0988 2.9721 H 0 0 -0.9559 0.4504 3.6570 H 0 0 2.0074 1.7531 -0.4146 H 0 0 1.9154 2.3361 1.2281 H 0 0 2.7139 4.5047 -1.9094 H 0 0 1.8084 1.3832 -4.1957 H 0 0 -2.5040 -1.8854 -4.0438 H 0 0 0.8322 -1.0046 -5.4855 H 0 0 1.1230 2.3304 3.1999 H 0 0 -2.6140 0.9390 2.1022 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 148 > 4.15496 > -11.17847 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8194 -3.9310 6.3124 N 0 0 -2.3044 -2.7209 5.9463 C 0 0 -0.8403 -4.5022 5.5526 C 0 0 -1.9514 -1.9548 4.8962 N 0 0 -0.4001 -3.7828 4.4307 C 0 0 -0.9869 -2.5512 4.1786 C 0 0 0.5459 -4.0712 3.4761 N 0 0 0.5329 -3.0402 2.6585 C 0 0 -0.3727 -2.0887 3.0459 N 0 0 -0.3160 -5.7373 5.8843 N 0 0 -0.0107 1.7327 -6.6536 P 0 0 0.6826 3.0252 -5.9817 O 0 0 0.3321 3.8234 -4.6234 P 0 0 0.6261 2.7660 -3.4421 O 0 0 0.5415 2.9056 -1.8373 P 0 0 0.4205 -0.0127 0.4738 C 0 0 1 0 0 0 0.5704 -0.2766 1.8772 O 0 0 -1.0784 0.0545 0.2214 C 0 0 2 0 0 0 -0.6619 -0.8383 2.3677 C 0 0 1 0 0 0 -1.5885 -1.0092 1.1698 C 0 0 1 0 0 0 1.1631 1.2632 0.1088 C 0 0 1.0744 1.4825 -1.2898 O 0 0 1.7418 3.9295 -1.4823 O 0 0 -0.8066 3.3227 -1.3244 O 0 0 1.5412 4.8884 -4.4933 O 0 0 -1.0394 4.4324 -4.5942 O 0 0 0.3370 0.5077 -5.6597 O 0 0 -1.4708 1.8871 -6.9650 O 0 0 0.9135 1.4351 -7.9463 O 0 0 -2.9456 -0.7969 1.5182 O 0 0 -1.3916 -0.2478 -1.1247 O 0 0 -3.0814 -2.3160 6.5857 H 0 0 1.1505 -2.9335 1.7770 H 0 0 -0.6613 -6.2237 6.7003 H 0 0 0.4082 -6.1596 5.3192 H 0 0 0.8573 -0.8516 -0.0842 H 0 0 -1.4935 1.0391 0.4670 H 0 0 -1.0656 -0.1416 3.1115 H 0 0 -1.5160 -2.0050 0.7166 H 0 0 2.2212 1.1752 0.3779 H 0 0 0.7690 2.1187 0.6700 H 0 0 2.6459 3.7295 -1.8058 H 0 0 2.4652 4.5600 -4.5092 H 0 0 -0.1888 0.4004 -4.8387 H 0 0 1.8784 1.3122 -7.8211 H 0 0 -3.0244 0.0888 1.9115 H 0 0 -2.3602 -0.3011 -1.1930 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 149 > 4.17558 > -11.15785 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6477 -4.1102 1.5695 N 0 0 -1.3287 -2.9264 0.9968 C 0 0 -1.1954 -4.3701 2.8299 C 0 0 -0.5976 -1.9169 1.5050 N 0 0 -0.4200 -3.3779 3.4503 C 0 0 -0.1703 -2.2112 2.7424 C 0 0 0.1729 -3.3271 4.6888 N 0 0 0.7682 -2.1546 4.7363 C 0 0 0.5933 -1.4413 3.5796 N 0 0 -1.4969 -5.5637 3.4579 N 0 0 -2.1646 0.7121 -5.2494 P 0 0 -1.2609 1.4558 -4.1422 O 0 0 -0.4723 2.8623 -4.1617 P 0 0 0.3608 2.8828 -2.7791 O 0 0 1.4219 1.8350 -2.1585 P 0 0 1.1990 0.9109 1.2429 C 0 0 1 0 0 0 1.7922 -0.1122 2.0556 O 0 0 0.5897 1.9059 2.2181 C 0 0 2 0 0 0 1.1270 -0.1134 3.3327 C 0 0 1 0 0 0 0.0625 0.9794 3.2953 C 0 0 1 0 0 0 2.2405 1.5091 0.3094 C 0 0 1.6006 2.3550 -0.6359 O 0 0 0.5557 0.4771 -2.0065 O 0 0 2.6989 1.6852 -2.9324 O 0 0 0.6657 2.6511 -5.2903 O 0 0 -1.3458 4.0636 -4.3779 O 0 0 -2.5655 -0.6978 -4.5702 O 0 0 -3.3300 1.5096 -5.7573 O 0 0 -1.1045 0.2835 -6.3925 O 0 0 -0.0550 1.6399 4.5444 O 0 0 -0.4478 2.6541 1.6141 O 0 0 -1.7145 -2.7716 -0.0052 H 0 0 1.3354 -1.7728 5.5746 H 0 0 -2.0589 -6.2538 2.9787 H 0 0 -1.1613 -5.7529 4.3926 H 0 0 0.4041 0.4543 0.6409 H 0 0 1.3377 2.6001 2.6191 H 0 0 1.8880 0.0820 4.0976 H 0 0 -0.9315 0.5991 3.0336 H 0 0 2.8009 0.7176 -0.2016 H 0 0 2.9760 2.0992 0.8664 H 0 0 0.3772 -0.0626 -2.8057 H 0 0 1.2760 1.8873 -5.2113 H 0 0 -3.2998 -0.7187 -3.9203 H 0 0 -0.3253 -0.2544 -6.1365 H 0 0 0.8166 1.9988 4.7829 H 0 0 -0.8705 3.1819 2.3130 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 150 > 4.19948 > -11.13395 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3548 -3.7858 4.0875 N 0 0 1.6081 -2.8126 3.1821 C 0 0 0.0624 -4.0119 4.4605 C 0 0 0.7382 -1.9933 2.5628 N 0 0 -0.9253 -3.2085 3.8694 C 0 0 -0.5204 -2.2470 2.9536 C 0 0 -2.2901 -3.1845 4.0261 N 0 0 -2.7085 -2.2314 3.2223 C 0 0 -1.6744 -1.6309 2.5498 N 0 0 -0.2468 -4.9943 5.3822 N 0 0 2.7220 1.2436 -3.1293 P 0 0 1.9946 1.8428 -4.4359 O 0 0 0.4531 2.1853 -4.7606 P 0 0 0.0455 3.3437 -3.7134 O 0 0 -0.8642 3.2888 -2.3804 P 0 0 -0.2095 0.5227 0.3026 C 0 0 1 0 0 0 -0.7012 0.3104 1.6350 O 0 0 -0.7147 -0.6509 -0.5313 C 0 0 2 0 0 0 -1.8448 -0.5563 1.5846 C 0 0 1 0 0 0 -2.0073 -1.0514 0.1485 C 0 0 1 0 0 0 -0.7083 1.8811 -0.1812 C 0 0 -0.1864 2.1370 -1.4746 O 0 0 -0.4842 4.6625 -1.6168 O 0 0 -2.3311 3.1077 -2.6449 O 0 0 0.5453 2.9756 -6.1683 O 0 0 -0.4662 0.9990 -4.7782 O 0 0 2.7686 2.4653 -2.0739 O 0 0 2.1245 -0.0248 -2.5946 O 0 0 4.2655 1.1000 -3.5904 O 0 0 -3.0906 -0.3641 -0.4710 O 0 0 0.2240 -1.7176 -0.4200 O 0 0 2.6521 -2.6757 2.9217 H 0 0 -3.7392 -1.9344 3.0832 H 0 0 0.4936 -5.5520 5.7857 H 0 0 -1.2051 -5.1608 5.6579 H 0 0 0.8861 0.5314 0.3412 H 0 0 -0.8234 -0.4051 -1.5921 H 0 0 -2.7087 0.0318 1.9172 H 0 0 -2.2140 -2.1249 0.0809 H 0 0 -0.3685 2.6694 0.4996 H 0 0 -1.8021 1.9261 -0.1967 H 0 0 0.4592 4.8544 -1.4293 H 0 0 1.1286 3.7614 -6.2330 H 0 0 1.9662 2.6694 -1.5484 H 0 0 4.7298 1.8891 -3.9422 H 0 0 -3.9015 -0.6090 0.0068 H 0 0 -0.1285 -2.4696 -0.9257 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 151 > 4.19979 > -11.13364 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2809 -2.1397 4.6820 N 0 0 -2.5163 -1.0370 4.5024 C 0 0 -3.0863 -3.2122 3.8613 C 0 0 -1.5463 -0.8244 3.5932 N 0 0 -2.0939 -3.0927 2.8762 C 0 0 -1.3887 -1.8996 2.8061 C 0 0 -1.6573 -3.9704 1.9130 N 0 0 -0.7096 -3.3253 1.2676 C 0 0 -0.5139 -2.0644 1.7667 N 0 0 -3.8421 -4.3604 4.0050 N 0 0 0.6029 3.2712 -5.7881 P 0 0 0.1660 1.8106 -5.2557 O 0 0 0.9703 0.7249 -4.3736 P 0 0 1.0104 1.3424 -2.8837 O 0 0 -0.1605 1.7569 -1.8526 P 0 0 0.8192 1.1766 1.4842 C 0 0 1 0 0 0 -0.1664 0.1765 1.1767 O 0 0 1.7641 0.5065 2.4742 C 0 0 2 0 0 0 0.4566 -1.1135 1.2576 C 0 0 1 0 0 0 1.7008 -0.9725 2.1331 C 0 0 1 0 0 0 1.5025 1.6081 0.1868 C 0 0 0.6030 2.4045 -0.5823 O 0 0 -0.8497 3.0394 -2.5568 O 0 0 -1.1241 0.6528 -1.5268 O 0 0 -0.0693 -0.5077 -4.2530 O 0 0 2.3138 0.3462 -4.9256 O 0 0 -0.7081 3.7861 -6.5802 O 0 0 1.1244 4.2057 -4.7370 O 0 0 1.6474 2.9373 -6.9764 O 0 0 2.8564 -1.3721 1.4042 O 0 0 1.2310 0.7007 3.7842 O 0 0 -2.7136 -0.2152 5.1823 H 0 0 -0.1371 -3.7165 0.4374 H 0 0 -4.5480 -4.4062 4.7270 H 0 0 -3.6962 -5.1547 3.3968 H 0 0 0.2885 2.0269 1.9275 H 0 0 2.7715 0.9333 2.4541 H 0 0 0.7079 -1.4235 0.2355 H 0 0 1.6592 -1.6061 3.0254 H 0 0 1.8314 0.7559 -0.4147 H 0 0 2.3740 2.2328 0.4054 H 0 0 -0.2843 3.7998 -2.8100 H 0 0 -0.9705 -0.3365 -3.9055 H 0 0 -1.4727 4.1156 -6.0615 H 0 0 2.1222 3.6766 -7.4124 H 0 0 2.9424 -0.8010 0.6232 H 0 0 1.8228 0.2471 4.4088 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 152 > 4.20038 > -11.13305 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8652 -3.1544 3.7332 N 0 0 -2.7693 -1.8062 3.6562 C 0 0 -1.9501 -3.9154 3.0663 C 0 0 -1.8656 -1.0639 2.9893 N 0 0 -0.9634 -3.2356 2.3354 C 0 0 -0.9883 -1.8480 2.3444 C 0 0 0.0814 -3.6957 1.5706 N 0 0 0.6784 -2.6130 1.1217 C 0 0 0.0652 -1.4680 1.5587 N 0 0 -2.0043 -5.2954 3.1170 N 0 0 0.7698 0.2672 -5.6037 P 0 0 0.6967 0.9288 -4.1352 O 0 0 0.8152 0.2950 -2.6573 P 0 0 0.5490 1.5289 -1.6535 O 0 0 -0.5373 2.7210 -1.6768 P 0 0 -0.6388 1.8738 1.6409 C 0 0 1 0 0 0 -0.6650 0.6624 0.8657 O 0 0 0.8055 2.0473 2.0795 C 0 0 2 0 0 0 0.4900 -0.1228 1.2217 C 0 0 1 0 0 0 1.2018 0.6103 2.3518 C 0 0 1 0 0 0 -1.2276 3.0356 0.8508 C 0 0 -0.4009 3.4385 -0.2345 O 0 0 0.1328 3.7961 -2.6837 O 0 0 -1.9251 2.3008 -2.0676 O 0 0 -0.5233 -0.6001 -2.5130 O 0 0 2.0896 -0.4529 -2.3945 O 0 0 -0.2912 -0.9506 -5.5745 O 0 0 0.5717 1.2322 -6.7363 O 0 0 2.2013 -0.4850 -5.6236 O 0 0 2.6063 0.4319 2.2950 O 0 0 0.8939 2.8508 3.2403 O 0 0 -3.5224 -1.2517 4.2058 H 0 0 1.5502 -2.5973 0.4813 H 0 0 -2.7294 -5.7477 3.6572 H 0 0 -1.3236 -5.8570 2.6237 H 0 0 -1.2828 1.7101 2.5151 H 0 0 1.4337 2.4893 1.2976 H 0 0 1.1242 -0.1999 0.3322 H 0 0 0.8662 0.2903 3.3449 H 0 0 -1.3376 3.9061 1.5054 H 0 0 -2.2219 2.7782 0.4717 H 0 0 1.0462 4.1052 -2.5038 H 0 0 -1.3948 -0.1761 -2.6622 H 0 0 -1.2442 -0.7527 -5.6982 H 0 0 2.4008 -1.1425 -4.9236 H 0 0 2.9172 0.7295 1.4230 H 0 0 1.8210 2.8358 3.5335 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 153 > 4.22557 > -11.10786 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1972 -5.0179 4.8464 N 0 0 0.9138 -4.2527 4.7299 C 0 0 -1.3225 -4.6470 4.1701 C 0 0 1.0895 -3.1269 4.0114 N 0 0 -1.2450 -3.4834 3.3893 C 0 0 -0.0380 -2.8004 3.3606 C 0 0 -2.1786 -2.8498 2.6045 N 0 0 -1.5529 -1.8051 2.1063 C 0 0 -0.2511 -1.7356 2.5275 N 0 0 -2.4819 -5.3942 4.2580 N 0 0 -0.3919 0.0933 -5.5899 P 0 0 -0.2689 1.7015 -5.6495 O 0 0 -0.8468 2.8343 -4.6548 P 0 0 -0.0503 2.5995 -3.2732 O 0 0 -0.2005 3.2793 -1.8178 P 0 0 0.4506 0.9278 0.5371 C 0 0 1 0 0 0 0.6264 -0.4824 0.7474 O 0 0 0.9446 1.6028 1.8067 C 0 0 2 0 0 0 0.7212 -0.7220 2.1640 C 0 0 1 0 0 0 0.4977 0.6138 2.8629 C 0 0 1 0 0 0 1.1967 1.3463 -0.7207 C 0 0 1.0616 2.7368 -0.9664 O 0 0 0.1790 4.8283 -2.0867 O 0 0 -1.5413 3.0821 -1.1720 O 0 0 -0.2115 4.2028 -5.2344 O 0 0 -2.3419 2.8464 -4.5252 O 0 0 0.3045 -0.4257 -6.9515 O 0 0 0.1465 -0.5360 -4.3380 O 0 0 -1.9638 -0.1840 -5.8470 O 0 0 1.2688 0.7242 4.0470 O 0 0 0.3423 2.8703 1.9860 O 0 0 1.7778 -4.5946 5.2898 H 0 0 -1.9900 -1.0730 1.4410 H 0 0 -2.4975 -6.2276 4.8298 H 0 0 -3.3151 -5.1155 3.7576 H 0 0 -0.6210 1.1191 0.4036 H 0 0 2.0341 1.7268 1.8100 H 0 0 1.7194 -1.1293 2.3599 H 0 0 -0.5513 0.7800 3.1362 H 0 0 0.8450 0.7707 -1.5841 H 0 0 2.2647 1.1212 -0.6230 H 0 0 1.0352 5.0377 -2.5168 H 0 0 0.7608 4.2603 -5.3514 H 0 0 1.2828 -0.4854 -6.9901 H 0 0 -2.3851 0.1891 -6.6502 H 0 0 2.2036 0.5914 3.8148 H 0 0 0.6055 3.1957 2.8638 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 154 > 4.28818 > -11.04525 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.5644 -4.7391 3.9471 N 0 0 -3.1237 -4.7293 2.6667 C 0 0 -3.1410 -3.7557 4.7931 C 0 0 -2.2916 -3.8548 2.0688 N 0 0 -2.2675 -2.7913 4.2669 C 0 0 -1.9019 -2.9053 2.9336 C 0 0 -1.6648 -1.6976 4.8410 N 0 0 -0.9448 -1.1594 3.8796 C 0 0 -1.0620 -1.8487 2.7020 N 0 0 -3.5612 -3.7246 6.1095 N 0 0 0.1427 3.6749 -5.7986 P 0 0 -0.3328 3.7068 -4.2597 O 0 0 0.4156 4.0138 -2.8658 P 0 0 1.5410 2.8655 -2.7323 O 0 0 1.4460 1.2668 -2.5346 P 0 0 1.0428 0.2421 1.0280 C 0 0 1 0 0 0 -0.3278 -0.1194 1.2776 O 0 0 1.7169 -1.0285 0.5356 C 0 0 2 0 0 0 -0.3948 -1.5491 1.4478 C 0 0 1 0 0 0 1.0347 -2.0753 1.3904 C 0 0 1 0 0 0 1.1056 1.4182 0.0625 C 0 0 0.5609 1.0502 -1.1998 O 0 0 0.4517 0.7911 -3.7182 O 0 0 2.7732 0.5639 -2.5348 O 0 0 1.2826 5.3459 -3.1609 O 0 0 -0.4983 4.1243 -1.6801 O 0 0 1.6509 3.0969 -5.7725 O 0 0 -0.7844 2.9403 -6.7232 O 0 0 0.3437 5.2324 -6.1822 O 0 0 1.1008 -3.3622 0.8011 O 0 0 3.1124 -0.9849 0.7621 O 0 0 -3.4911 -5.5346 2.0398 H 0 0 -0.3236 -0.2800 3.9818 H 0 0 -4.1903 -4.4386 6.4502 H 0 0 -3.2466 -2.9950 6.7347 H 0 0 1.4767 0.5619 1.9845 H 0 0 1.5408 -1.2179 -0.5290 H 0 0 -1.0182 -1.9454 0.6379 H 0 0 1.5032 -2.1396 2.3797 H 0 0 2.1384 1.7631 -0.0545 H 0 0 0.5039 2.2501 0.4415 H 0 0 -0.4369 1.2012 -3.7837 H 0 0 1.9588 5.3235 -3.8707 H 0 0 1.7856 2.1285 -5.6933 H 0 0 0.9432 5.7884 -5.6418 H 0 0 0.6917 -3.3157 -0.0797 H 0 0 3.4701 -1.8620 0.5423 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 155 > 4.30893 > -11.0245 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2371 -3.7365 2.6685 N 0 0 -2.3919 -2.4060 2.4718 C 0 0 -0.9809 -4.2657 2.6105 C 0 0 -1.4510 -1.4780 2.2136 N 0 0 0.0748 -3.3791 2.3445 C 0 0 -0.2330 -2.0387 2.1600 C 0 0 1.4283 -3.5856 2.2253 N 0 0 1.9341 -2.3979 1.9708 C 0 0 0.9676 -1.4283 1.9146 N 0 0 -0.7721 -5.6178 2.8076 N 0 0 -2.1904 -0.3864 -4.1521 P 0 0 -1.4557 0.8989 -3.5191 O 0 0 -0.9037 2.2642 -4.1747 P 0 0 -0.1585 3.0133 -2.9557 O 0 0 1.1192 2.6097 -2.0535 P 0 0 -0.2997 1.6910 1.1895 C 0 0 1 0 0 0 0.2479 0.4539 0.6989 O 0 0 0.6587 2.1752 2.2668 C 0 0 2 0 0 0 1.2161 -0.0245 1.6496 C 0 0 1 0 0 0 1.1054 0.8644 2.8804 C 0 0 1 0 0 0 -0.5117 2.6585 0.0318 C 0 0 0.7329 3.0438 -0.5440 O 0 0 1.0942 0.9922 -2.0249 O 0 0 2.4188 3.1813 -2.5437 O 0 0 0.3076 1.7757 -5.1264 O 0 0 -1.9469 3.0913 -4.8678 O 0 0 -3.6381 0.1503 -4.6269 O 0 0 -1.4093 -1.1045 -5.2137 O 0 0 -2.5356 -1.2929 -2.8579 O 0 0 2.3444 0.9913 3.5547 O 0 0 -0.0065 2.9985 3.2062 O 0 0 -3.4114 -2.0400 2.5293 H 0 0 2.9831 -2.1825 1.8190 H 0 0 -1.5588 -6.2226 3.0008 H 0 0 0.1599 -6.0072 2.7661 H 0 0 -1.2810 1.4621 1.6245 H 0 0 1.5104 2.7313 1.8587 H 0 0 2.2037 0.0513 1.1784 H 0 0 0.3675 0.5001 3.6046 H 0 0 -1.0058 3.5695 0.3842 H 0 0 -1.1500 2.1981 -0.7293 H 0 0 0.2800 0.5301 -1.7326 H 0 0 1.0271 1.2342 -4.7379 H 0 0 -3.7051 0.6512 -5.4675 H 0 0 -3.0424 -0.8905 -2.1206 H 0 0 3.0025 1.3292 2.9238 H 0 0 0.6172 3.1739 3.9316 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 156 > 4.31364 > -11.01979 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3495 -3.0138 4.1365 N 0 0 -3.1052 -2.0878 3.1795 C 0 0 -2.3404 -3.8535 4.5093 C 0 0 -1.9633 -1.8561 2.5048 N 0 0 -1.1044 -3.6939 3.8630 C 0 0 -0.9987 -2.7023 2.8978 C 0 0 0.0898 -4.3593 4.0050 N 0 0 0.9053 -3.7857 3.1467 C 0 0 0.2917 -2.7804 2.4468 N 0 0 -2.5406 -4.8143 5.4829 N 0 0 1.9416 2.3768 -4.3178 P 0 0 1.0390 3.4682 -3.5453 O 0 0 -0.4706 3.9757 -3.8035 P 0 0 -1.3861 3.1097 -2.7977 O 0 0 -1.5965 1.5196 -2.6315 P 0 0 -0.0655 -0.4921 -0.0751 C 0 0 1 0 0 0 0.0648 -1.8762 0.2868 O 0 0 1.1003 0.2284 0.5866 C 0 0 2 0 0 0 0.9324 -1.9655 1.4318 C 0 0 1 0 0 0 1.2306 -0.5413 1.8840 C 0 0 1 0 0 0 -0.0914 -0.3605 -1.5900 C 0 0 -0.2230 1.0030 -1.9566 O 0 0 -2.6785 1.4173 -1.4335 O 0 0 -1.9964 0.8109 -3.8932 O 0 0 -0.4871 5.4477 -3.1341 O 0 0 -0.9081 3.9451 -5.2388 O 0 0 3.2866 2.2539 -3.4317 O 0 0 1.2671 1.0678 -4.6064 O 0 0 2.4403 3.1634 -5.6398 O 0 0 2.5297 -0.4241 2.4375 O 0 0 0.8041 1.5933 0.8124 O 0 0 -3.9430 -1.4481 2.9232 H 0 0 1.9414 -4.0541 2.9902 H 0 0 -3.4452 -4.8963 5.9266 H 0 0 -1.7921 -5.4370 5.7550 H 0 0 -1.0142 -0.1182 0.3308 H 0 0 2.0171 0.1623 -0.0116 H 0 0 1.8409 -2.4914 1.1142 H 0 0 0.5185 -0.1724 2.6313 H 0 0 -0.9080 -0.9585 -2.0105 H 0 0 0.8344 -0.7488 -2.0285 H 0 0 -2.4907 1.8753 -0.5868 H 0 0 -0.2179 5.5446 -2.1958 H 0 0 3.2691 1.7032 -2.6202 H 0 0 2.9114 4.0169 -5.5332 H 0 0 3.1714 -0.7420 1.7799 H 0 0 1.5337 1.9662 1.3360 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 157 > 4.33335 > -11.00008 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4591 -5.0014 4.6582 N 0 0 0.4178 -4.0126 4.9523 C 0 0 -1.3299 -4.8189 3.6235 C 0 0 0.5710 -2.8167 4.3524 N 0 0 -1.2484 -3.6033 2.9255 C 0 0 -0.2996 -2.6800 3.3402 C 0 0 -1.9649 -3.1122 1.8601 N 0 0 -1.4714 -1.9120 1.6386 C 0 0 -0.4573 -1.6053 2.5061 N 0 0 -2.2515 -5.7954 3.2949 N 0 0 1.1722 0.3094 -6.2392 P 0 0 0.7686 1.8429 -5.9479 O 0 0 -0.2878 2.5059 -4.9250 P 0 0 0.2977 2.1764 -3.4582 O 0 0 -0.1073 2.7332 -1.9984 P 0 0 0.0182 1.5220 1.2142 C 0 0 1 0 0 0 0.4904 0.1622 1.2611 O 0 0 -0.0544 1.9841 2.6599 C 0 0 2 0 0 0 0.2701 -0.3509 2.5891 C 0 0 1 0 0 0 -0.4884 0.7186 3.3644 C 0 0 1 0 0 0 0.9642 2.3718 0.3772 C 0 0 0.9043 1.9759 -0.9895 O 0 0 0.4315 4.2585 -2.0273 O 0 0 -1.5646 2.5937 -1.6666 O 0 0 -0.0213 4.0914 -5.0963 O 0 0 -1.7142 2.0902 -5.1372 O 0 0 -0.2202 -0.4356 -6.5796 O 0 0 2.2404 0.1292 -7.2785 O 0 0 1.5654 -0.2760 -4.7841 O 0 0 -0.1296 0.7306 4.7353 O 0 0 -1.0001 3.0252 2.8145 O 0 0 1.0844 -4.2116 5.7842 H 0 0 -1.8138 -1.2263 0.8757 H 0 0 -2.2821 -6.6528 3.8295 H 0 0 -2.9046 -5.6547 2.5362 H 0 0 -0.9760 1.5040 0.7524 H 0 0 0.9166 2.3344 3.0305 H 0 0 1.2530 -0.5657 3.0245 H 0 0 -1.5761 0.5923 3.3081 H 0 0 2.0000 2.2289 0.7021 H 0 0 0.7213 3.4358 0.4640 H 0 0 1.3684 4.4250 -2.2652 H 0 0 0.8890 4.4343 -4.9705 H 0 0 -0.5938 -0.3504 -7.4826 H 0 0 0.9167 -0.2009 -4.0522 H 0 0 0.8339 0.8452 4.7967 H 0 0 -1.0991 3.1895 3.7679 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 158 > 4.33798 > -10.99545 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6434 -4.7641 0.7803 N 0 0 1.3151 -3.8345 0.0604 C 0 0 -0.2618 -4.3438 1.7109 C 0 0 1.2220 -2.4921 0.1220 N 0 0 -0.4343 -2.9583 1.8547 C 0 0 0.3211 -2.1225 1.0455 C 0 0 -1.2458 -2.2221 2.6841 N 0 0 -0.9916 -0.9657 2.3855 C 0 0 -0.0537 -0.8521 1.3945 N 0 0 -0.9702 -5.2547 2.4724 N 0 0 -2.1300 -1.5933 -2.2250 P 0 0 -1.0559 -0.3962 -2.3417 O 0 0 -1.2465 1.1910 -2.5612 P 0 0 0.2319 1.7965 -2.3512 O 0 0 0.7859 3.2898 -2.1077 P 0 0 -0.2945 2.5330 1.3770 C 0 0 1 0 0 0 -0.6259 1.3095 0.7037 O 0 0 0.9462 2.2585 2.2197 C 0 0 2 0 0 0 0.4556 0.3755 0.8066 C 0 0 1 0 0 0 1.5763 1.0225 1.6107 C 0 0 1 0 0 0 -0.1445 3.6404 0.3326 C 0 0 0.9778 3.4220 -0.5081 O 0 0 2.3117 3.1947 -2.6389 O 0 0 -0.0172 4.3797 -2.7565 O 0 0 -1.4878 1.3285 -4.1537 O 0 0 -2.3205 1.8121 -1.7174 O 0 0 -1.2395 -2.9405 -2.2518 O 0 0 -3.0509 -1.4823 -1.0449 O 0 0 -2.8670 -1.5956 -3.6629 O 0 0 2.6422 1.3887 0.7397 O 0 0 0.5135 1.9445 3.5439 O 0 0 2.0220 -4.2254 -0.6635 H 0 0 -1.4571 -0.1080 2.8515 H 0 0 -0.8159 -6.2449 2.3401 H 0 0 -1.6405 -4.9397 3.1608 H 0 0 -1.1527 2.7859 2.0110 H 0 0 1.6132 3.1240 2.2822 H 0 0 0.7744 0.1321 -0.2124 H 0 0 2.0019 0.3445 2.3580 H 0 0 0.0013 4.6044 0.8301 H 0 0 -1.0525 3.7102 -0.2747 H 0 0 2.9003 2.5043 -2.2664 H 0 0 -0.8313 0.9357 -4.7673 H 0 0 -1.6733 -3.7995 -2.0622 H 0 0 -2.3212 -1.6630 -4.4750 H 0 0 2.2874 1.9861 0.0605 H 0 0 1.3078 1.7520 4.0710 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 159 > 4.33936 > -10.99407 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4629 -4.6941 1.1847 N 0 0 -1.2202 -3.8035 0.1940 C 0 0 -1.1833 -4.3361 2.4718 C 0 0 -0.7202 -2.5567 0.2871 N 0 0 -0.6589 -3.0503 2.6781 C 0 0 -0.4634 -2.2435 1.5665 C 0 0 -0.2768 -2.3938 3.8238 N 0 0 0.1434 -1.2140 3.4190 C 0 0 0.0450 -1.0720 2.0606 N 0 0 -1.4107 -5.2122 3.5169 N 0 0 -1.8792 -0.6265 -2.9950 P 0 0 -1.7959 0.6881 -3.9234 O 0 0 -0.6487 1.7820 -4.2164 P 0 0 0.0492 2.0683 -2.7919 O 0 0 -0.3794 3.0197 -1.5608 P 0 0 0.9901 2.2664 1.9358 C 0 0 1 0 0 0 -0.0408 1.2653 1.9535 O 0 0 2.3046 1.5149 1.7655 C 0 0 2 0 0 0 0.4280 0.0895 1.2779 C 0 0 1 0 0 0 1.9358 0.2145 1.0777 C 0 0 1 0 0 0 0.6725 3.2805 0.8347 C 0 0 0.7383 2.6744 -0.4467 O 0 0 0.0386 4.4972 -2.0681 O 0 0 -1.8041 2.8831 -1.1107 O 0 0 0.4756 0.9449 -5.0228 O 0 0 -1.1276 3.0091 -4.9368 O 0 0 -2.1003 -0.0711 -1.4953 O 0 0 -2.9046 -1.6353 -3.4249 O 0 0 -0.3686 -1.2013 -2.9539 O 0 0 2.2112 0.2887 -0.3172 O 0 0 2.8009 1.2130 3.0703 O 0 0 -1.4609 -4.1410 -0.8083 H 0 0 0.5258 -0.4321 4.0608 H 0 0 -1.7877 -6.1309 3.3274 H 0 0 -1.2014 -4.9440 4.4691 H 0 0 0.9491 2.7849 2.9007 H 0 0 3.0634 2.1081 1.2458 H 0 0 -0.1052 0.0308 0.3233 H 0 0 2.4849 -0.6502 1.4671 H 0 0 1.3937 4.1033 0.8557 H 0 0 -0.3293 3.6943 0.9934 H 0 0 -0.5299 4.9487 -2.7277 H 0 0 0.8405 0.1270 -4.6242 H 0 0 -3.0026 0.1899 -1.2130 H 0 0 0.3474 -0.6255 -2.6106 H 0 0 3.1687 0.4249 -0.4182 H 0 0 3.6319 0.7204 2.9587 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 160 > 4.34697 > -10.98646 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6125 -4.6072 4.7924 N 0 0 -3.2546 -4.0789 3.7235 C 0 0 -1.3233 -4.2306 5.0348 C 0 0 -2.7953 -3.1944 2.8175 N 0 0 -0.7486 -3.3091 4.1454 C 0 0 -1.5279 -2.8500 3.0935 C 0 0 0.5020 -2.7403 4.1036 N 0 0 0.4860 -1.9549 3.0475 C 0 0 -0.7236 -1.9812 2.4058 N 0 0 -0.6250 -4.7431 6.1125 N 0 0 3.1770 3.2151 -2.8540 P 0 0 1.7002 2.8248 -3.3657 O 0 0 0.7695 3.4273 -4.5380 P 0 0 -0.6238 2.6310 -4.3641 O 0 0 -1.5523 2.3100 -3.0832 P 0 0 -0.0023 0.4321 0.0054 C 0 0 1 0 0 0 -0.5374 0.0696 1.2865 O 0 0 0.3905 -0.8791 -0.6677 C 0 0 2 0 0 0 -1.0853 -1.2556 1.2004 C 0 0 1 0 0 0 -0.5536 -1.9086 -0.0759 C 0 0 1 0 0 0 -1.0543 1.2435 -0.7473 C 0 0 -0.5587 1.5947 -2.0285 O 0 0 -1.8313 3.7653 -2.4354 O 0 0 -2.7938 1.5305 -3.4088 O 0 0 0.4285 4.9195 -4.0178 O 0 0 1.3714 3.3647 -5.9109 O 0 0 3.4093 2.2976 -1.5451 O 0 0 4.2565 3.1058 -3.8907 O 0 0 2.9948 4.6993 -2.2391 O 0 0 -1.6262 -2.1859 -0.9696 O 0 0 1.7233 -1.1921 -0.2606 O 0 0 -4.2761 -4.4141 3.5793 H 0 0 1.3152 -1.3518 2.7042 H 0 0 -1.0736 -5.4056 6.7303 H 0 0 0.3300 -4.4619 6.2894 H 0 0 0.8803 1.0607 0.1724 H 0 0 0.3755 -0.8264 -1.7603 H 0 0 -2.1768 -1.1569 1.1899 H 0 0 -0.0586 -2.8660 0.1198 H 0 0 -1.2824 2.1589 -0.1894 H 0 0 -1.9969 0.6976 -0.8471 H 0 0 -1.0679 4.3391 -2.2119 H 0 0 -0.0518 5.5301 -4.6164 H 0 0 3.6579 1.3560 -1.6627 H 0 0 2.3137 4.8446 -1.5486 H 0 0 -2.0998 -1.3593 -1.1553 H 0 0 1.9580 -2.0444 -0.6659 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 161 > 4.35562 > -10.97781 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6743 -4.8945 5.2877 N 0 0 0.3124 -4.8263 4.3626 C 0 0 -1.7527 -4.0685 5.1577 C 0 0 0.3983 -4.0296 3.2794 N 0 0 -1.7611 -3.1965 4.0583 C 0 0 -0.6814 -3.2379 3.1884 C 0 0 -2.6742 -2.2542 3.6499 N 0 0 -2.1592 -1.7292 2.5587 C 0 0 -0.9568 -2.2975 2.2322 N 0 0 -2.7828 -4.0977 6.0788 N 0 0 2.4612 2.5263 -3.8434 P 0 0 1.4754 3.5950 -4.5361 O 0 0 -0.1207 3.6083 -4.7607 P 0 0 -0.7626 3.4927 -3.2846 O 0 0 -1.4924 2.2592 -2.5399 P 0 0 -0.5716 -0.2761 -0.4490 C 0 0 1 0 0 0 -0.9254 -1.5999 -0.0177 O 0 0 0.8373 -0.0364 0.0680 C 0 0 2 0 0 0 -0.1013 -1.9448 1.1123 C 0 0 1 0 0 0 0.7913 -0.7443 1.4057 C 0 0 1 0 0 0 -0.7030 -0.1803 -1.9622 C 0 0 -0.3586 1.1127 -2.4349 O 0 0 -1.6537 2.7975 -1.0237 O 0 0 -2.7789 1.8333 -3.1871 O 0 0 -0.4145 5.1444 -5.1721 O 0 0 -0.6252 2.5983 -5.7497 O 0 0 2.2640 2.7462 -2.2559 O 0 0 2.2911 1.1084 -4.3047 O 0 0 3.9334 3.1375 -4.1161 O 0 0 2.0833 -1.1412 1.8330 O 0 0 1.1022 1.3450 0.2211 O 0 0 1.1449 -5.5043 4.5164 H 0 0 -2.6103 -0.9398 1.9734 H 0 0 -2.7374 -4.7389 6.8591 H 0 0 -3.5806 -3.4844 5.9815 H 0 0 -1.2688 0.4288 0.0193 H 0 0 1.5979 -0.4711 -0.5912 H 0 0 0.4718 -2.8386 0.8394 H 0 0 0.3766 -0.0895 2.1809 H 0 0 -1.7194 -0.4427 -2.2765 H 0 0 -0.0413 -0.9061 -2.4484 H 0 0 -0.8578 3.1185 -0.5488 H 0 0 -0.1079 5.8602 -4.5759 H 0 0 1.4814 2.3510 -1.8160 H 0 0 4.1265 4.0537 -3.8239 H 0 0 2.4642 -1.7223 1.1527 H 0 0 1.9668 1.4287 0.6579 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 162 > 4.38934 > -10.94409 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7275 -2.8301 3.8625 N 0 0 -2.5549 -1.5209 3.5633 C 0 0 -1.7788 -3.7244 3.4604 C 0 0 -1.5411 -0.9356 2.8979 N 0 0 -0.6773 -3.2146 2.7551 C 0 0 -0.6324 -1.8478 2.5194 C 0 0 0.4290 -3.8333 2.2239 N 0 0 1.1339 -2.8649 1.6794 C 0 0 0.5314 -1.6433 1.8283 N 0 0 -1.9085 -5.0713 3.7441 N 0 0 0.6329 -0.4230 -5.6304 P 0 0 -0.2981 0.5779 -4.7741 O 0 0 0.0020 1.4138 -3.4259 P 0 0 -1.4181 2.0594 -3.0338 O 0 0 -1.9364 3.1060 -1.9236 P 0 0 0.0433 1.7047 1.1624 C 0 0 1 0 0 0 0.0249 0.3471 0.6813 O 0 0 1.3862 1.8872 1.8507 C 0 0 2 0 0 0 1.0700 -0.3873 1.3427 C 0 0 1 0 0 0 1.6200 0.5130 2.4402 C 0 0 1 0 0 0 -0.1579 2.6593 -0.0057 C 0 0 -1.4879 2.5145 -0.4881 O 0 0 -1.0187 4.4167 -2.1623 O 0 0 -3.4111 3.3790 -2.0225 O 0 0 0.2231 0.2591 -2.3174 O 0 0 1.1316 2.3948 -3.5459 O 0 0 -0.3202 -0.9534 -6.8220 O 0 0 1.9353 0.1629 -6.0920 O 0 0 0.7904 -1.7193 -4.6770 O 0 0 2.9946 0.2708 2.6833 O 0 0 1.3136 2.8860 2.8502 O 0 0 -3.3395 -0.8554 3.9071 H 0 0 2.0798 -2.9881 1.1696 H 0 0 -2.7155 -5.3993 4.2570 H 0 0 -1.2043 -5.7312 3.4429 H 0 0 -0.7879 1.8105 1.8709 H 0 0 2.1787 2.1585 1.1428 H 0 0 1.8314 -0.6252 0.5897 H 0 0 1.0890 0.4001 3.3923 H 0 0 0.5484 2.4417 -0.8098 H 0 0 -0.0235 3.6964 0.3176 H 0 0 -0.0425 4.3243 -2.1759 H 0 0 -0.4730 -0.4211 -2.1952 H 0 0 -0.4643 -0.3792 -7.6039 H 0 0 -0.0185 -2.1656 -4.3477 H 0 0 3.4772 0.3820 1.8466 H 0 0 2.1583 2.8769 3.3318 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 163 > 4.39468 > -10.93875 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2833 -3.5399 5.1024 N 0 0 0.7347 -2.4119 4.5062 C 0 0 -0.8611 -4.1158 4.6335 C 0 0 0.1994 -1.7364 3.4730 N 0 0 -1.4951 -3.4902 3.5496 C 0 0 -0.9211 -2.3344 3.0393 C 0 0 -2.6353 -3.8106 2.8528 N 0 0 -2.7529 -2.8733 1.9375 C 0 0 -1.7436 -1.9488 2.0150 N 0 0 -1.3649 -5.2642 5.2152 N 0 0 2.0714 0.9843 -4.6701 P 0 0 0.8253 2.0074 -4.7581 O 0 0 -0.6540 1.9141 -4.1186 P 0 0 -0.4426 2.1729 -2.5425 O 0 0 -0.0166 3.4746 -1.6882 P 0 0 -0.0990 0.9860 1.1936 C 0 0 1 0 0 0 -1.1500 0.3200 1.9069 O 0 0 0.4921 -0.0428 0.2335 C 0 0 2 0 0 0 -1.6109 -0.7989 1.1355 C 0 0 1 0 0 0 -0.6350 -1.0248 -0.0176 C 0 0 1 0 0 0 -0.6851 2.2180 0.5097 C 0 0 0.3336 2.8730 -0.2297 O 0 0 1.4377 3.8577 -2.2819 O 0 0 -1.0161 4.5935 -1.7017 O 0 0 -1.3806 3.2603 -4.6412 O 0 0 -1.3908 0.6480 -4.4465 O 0 0 2.4967 0.9818 -3.1117 O 0 0 1.7949 -0.3754 -5.2428 O 0 0 3.2740 1.7885 -5.3898 O 0 0 -1.2736 -0.7454 -1.2595 O 0 0 1.5517 -0.7188 0.9095 O 0 0 1.6492 -1.9992 4.9185 H 0 0 -3.5414 -2.8124 1.2001 H 0 0 -0.8821 -5.6792 6.0000 H 0 0 -2.2157 -5.6871 4.8703 H 0 0 0.6540 1.3115 1.9217 H 0 0 0.9094 0.4023 -0.6743 H 0 0 -2.6175 -0.5532 0.7764 H 0 0 -0.2858 -2.0611 -0.0748 H 0 0 -1.0688 2.9161 1.2615 H 0 0 -1.5356 1.9610 -0.1301 H 0 0 1.8800 4.6720 -1.9604 H 0 0 -0.9540 4.1265 -4.4689 H 0 0 3.1697 0.3376 -2.8053 H 0 0 3.5023 2.6864 -5.0680 H 0 0 -1.5940 0.1710 -1.2460 H 0 0 1.9064 -1.3867 0.2980 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 164 > 4.41052 > -10.92291 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8351 -4.2456 5.0043 N 0 0 -0.9258 -2.9050 5.1713 C 0 0 -0.6949 -4.7413 3.7407 C 0 0 -0.8961 -1.9364 4.2361 N 0 0 -0.6528 -3.8113 2.6900 C 0 0 -0.7546 -2.4657 3.0109 C 0 0 -0.5274 -3.9747 1.3309 N 0 0 -0.5563 -2.7558 0.8348 C 0 0 -0.6845 -1.8061 1.8129 N 0 0 -0.6015 -6.1025 3.5205 N 0 0 2.3367 0.2134 -3.3788 P 0 0 1.6827 1.3637 -4.3024 O 0 0 0.3913 2.2997 -4.0559 P 0 0 0.7962 3.2257 -2.7976 O 0 0 -0.0986 4.2100 -1.8832 P 0 0 -0.6091 0.8935 -0.3365 C 0 0 1 0 0 0 0.0949 0.0064 0.5450 O 0 0 -2.0933 0.6248 -0.1184 C 0 0 2 0 0 0 -0.7687 -0.3666 1.6299 C 0 0 1 0 0 0 -2.1828 0.1113 1.3050 C 0 0 1 0 0 0 -0.1621 2.3216 -0.0370 C 0 0 -0.8758 3.2422 -0.8482 O 0 0 0.9894 4.9906 -0.9759 O 0 0 -0.9993 5.1219 -2.6661 O 0 0 0.4261 3.3260 -5.3045 O 0 0 -0.9024 1.5546 -3.9027 O 0 0 3.5211 -0.4151 -4.2796 O 0 0 2.7674 0.6657 -2.0138 O 0 0 1.2190 -0.9548 -3.3661 O 0 0 -2.5652 1.1547 2.1948 O 0 0 -2.4786 -0.4230 -1.0088 O 0 0 -1.0374 -2.5680 6.1962 H 0 0 -0.4896 -2.5077 -0.2158 H 0 0 -0.6368 -6.7388 4.3052 H 0 0 -0.5003 -6.4691 2.5839 H 0 0 -0.3187 0.6414 -1.3617 H 0 0 -2.7254 1.4932 -0.3254 H 0 0 -0.3710 0.1009 2.5381 H 0 0 -2.9292 -0.6822 1.4197 H 0 0 0.9175 2.4031 -0.2060 H 0 0 -0.3205 2.5889 1.0113 H 0 0 1.6443 4.4785 -0.4562 H 0 0 1.2413 3.8468 -5.4661 H 0 0 4.3786 0.0581 -4.3325 H 0 0 0.8947 -1.3089 -4.2213 H 0 0 -1.9022 1.8620 2.1503 H 0 0 -3.4195 -0.6092 -0.8486 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 165 > 4.43908 > -10.89435 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0101 -3.7192 0.4653 N 0 0 -0.7354 -3.3801 0.1618 C 0 0 -2.6490 -3.0398 1.4611 C 0 0 0.0359 -2.4259 0.7159 N 0 0 -1.9293 -2.0208 2.1044 C 0 0 -0.6315 -1.7751 1.6822 C 0 0 -2.2694 -1.1746 3.1303 N 0 0 -1.2015 -0.4314 3.3300 C 0 0 -0.1912 -0.7285 2.4545 N 0 0 -3.9487 -3.3534 1.8117 N 0 0 -2.3828 0.8058 -4.3735 P 0 0 -1.1894 0.3065 -3.4113 O 0 0 -0.8831 0.5569 -1.8474 P 0 0 0.5304 -0.1757 -1.5876 O 0 0 1.9934 0.0413 -2.2330 P 0 0 1.9160 1.4188 0.8141 C 0 0 1 0 0 0 1.4786 0.0652 1.0122 O 0 0 2.3431 1.8920 2.1912 C 0 0 2 0 0 0 1.1303 -0.1265 2.3981 C 0 0 1 0 0 0 1.2897 1.2401 3.0619 C 0 0 1 0 0 0 3.0415 1.4519 -0.2104 C 0 0 2.5492 1.3962 -1.5467 O 0 0 2.8769 -1.1494 -1.5875 O 0 0 2.0061 0.0718 -3.7344 O 0 0 -0.5241 2.1314 -1.7753 O 0 0 -1.9833 0.1299 -0.9200 O 0 0 -2.4155 2.4126 -4.2104 O 0 0 -2.2835 0.3308 -5.7939 O 0 0 -3.7259 0.3254 -3.6119 O 0 0 1.7177 1.1296 4.4079 O 0 0 2.3039 3.3031 2.2809 O 0 0 -0.2755 -3.9544 -0.6352 H 0 0 -1.1159 0.3309 4.0921 H 0 0 -4.4333 -4.0944 1.3238 H 0 0 -4.4201 -2.8484 2.5498 H 0 0 1.0607 1.9980 0.4460 H 0 0 3.3508 1.5484 2.4543 H 0 0 1.8185 -0.8681 2.8222 H 0 0 0.3689 1.8346 3.0482 H 0 0 3.7548 0.6365 -0.0547 H 0 0 3.5911 2.3954 -0.1313 H 0 0 2.8102 -2.0494 -1.9712 H 0 0 0.1861 2.4829 -2.3533 H 0 0 -1.7678 2.9531 -4.7106 H 0 0 -3.8689 0.6045 -2.6825 H 0 0 2.5472 0.6227 4.4231 H 0 0 2.4642 3.5397 3.2104 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 166 > 4.47463 > -10.8588 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5909 -4.6344 0.7933 N 0 0 0.5823 -4.0199 0.5123 C 0 0 -1.6055 -3.8961 1.3293 C 0 0 0.9192 -2.7277 0.6878 N 0 0 -1.3555 -2.5336 1.5546 C 0 0 -0.1043 -2.0390 1.2167 C 0 0 -2.1473 -1.5349 2.0693 N 0 0 -1.3968 -0.4544 2.0404 C 0 0 -0.1503 -0.7081 1.5326 N 0 0 -2.8224 -4.4778 1.6311 N 0 0 -0.0840 -1.8193 -3.3106 P 0 0 -0.0266 -0.3190 -2.7227 O 0 0 -1.1798 0.7956 -2.5468 P 0 0 -0.4100 2.0681 -1.9241 O 0 0 -0.9667 3.4061 -1.2144 P 0 0 0.8921 2.5987 1.1794 C 0 0 1 0 0 0 0.3517 1.3833 0.6274 O 0 0 2.0127 2.1653 2.1162 C 0 0 2 0 0 0 0.9058 0.2592 1.3233 C 0 0 1 0 0 0 1.5260 0.8124 2.5949 C 0 0 1 0 0 0 1.3851 3.4836 0.0363 C 0 0 0.3328 4.1726 -0.6366 O 0 0 -1.4179 4.3308 -2.4621 O 0 0 -2.0542 3.1749 -0.2046 O 0 0 -1.5131 1.2516 -4.0605 O 0 0 -2.3682 0.3339 -1.7543 O 0 0 -1.0630 -2.6231 -2.3083 O 0 0 -0.4588 -1.9180 -4.7605 O 0 0 1.3767 -2.4176 -2.9607 O 0 0 2.5901 0.0033 3.0622 O 0 0 2.1593 3.0803 3.1861 O 0 0 1.3525 -4.6543 0.0871 H 0 0 -1.7020 0.5303 2.3678 H 0 0 -2.9636 -5.4626 1.4524 H 0 0 -3.5725 -3.9285 2.0282 H 0 0 0.0856 3.1034 1.7247 H 0 0 2.9751 2.0828 1.5968 H 0 0 1.6585 -0.1969 0.6694 H 0 0 0.8027 0.9232 3.4109 H 0 0 1.9317 2.8975 -0.7103 H 0 0 2.0582 4.2557 0.4224 H 0 0 -0.7622 4.5310 -3.1635 H 0 0 -0.7799 1.5580 -4.6354 H 0 0 -2.0328 -2.5074 -2.3977 H 0 0 1.6855 -2.3963 -2.0299 H 0 0 3.2394 -0.0922 2.3449 H 0 0 2.8042 2.7006 3.8070 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 167 > 4.50698 > -10.82645 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9621 -3.9715 1.9978 N 0 0 -2.8430 -2.9954 1.0674 C 0 0 -1.9690 -4.1216 2.9220 C 0 0 -1.8459 -2.1049 0.9058 N 0 0 -0.8810 -3.2393 2.8414 C 0 0 -0.8937 -2.2866 1.8351 C 0 0 0.2585 -3.1216 3.5991 N 0 0 0.9247 -2.1184 3.0657 C 0 0 0.2669 -1.5719 1.9992 N 0 0 -2.0459 -5.1042 3.8907 N 0 0 0.9680 -0.1918 -3.1757 P 0 0 0.8217 1.4031 -3.3667 O 0 0 -0.3508 2.2994 -4.0206 P 0 0 -1.6116 2.1166 -3.0325 O 0 0 -1.8792 2.5441 -1.5006 P 0 0 0.4738 1.8511 1.3661 C 0 0 1 0 0 0 -0.2552 0.6107 1.3682 O 0 0 1.8568 1.5264 0.8225 C 0 0 2 0 0 0 0.6743 -0.4687 1.1553 C 0 0 1 0 0 0 2.0627 0.1256 1.3615 C 0 0 1 0 0 0 -0.3015 2.8877 0.5667 C 0 0 -0.4334 2.4592 -0.7840 O 0 0 -2.1714 4.1318 -1.6006 O 0 0 -2.9677 1.7578 -0.8286 O 0 0 0.1472 3.8142 -3.7555 O 0 0 -0.6371 1.9866 -5.4604 O 0 0 0.7702 -0.8111 -4.6546 O 0 0 2.2271 -0.6293 -2.4862 O 0 0 -0.3880 -0.6224 -2.4084 O 0 0 3.0482 -0.5623 0.6142 O 0 0 2.8222 2.4339 1.3194 O 0 0 -3.6608 -2.9227 0.3588 H 0 0 1.8811 -1.7610 3.4196 H 0 0 -2.8476 -5.7192 3.9161 H 0 0 -1.3099 -5.2129 4.5753 H 0 0 0.5405 2.1948 2.4059 H 0 0 1.8993 1.5383 -0.2725 H 0 0 0.5619 -0.8168 0.1211 H 0 0 2.3804 0.1675 2.4090 H 0 0 0.2188 3.8501 0.5695 H 0 0 -1.2956 3.0273 1.0050 H 0 0 -1.5202 4.7084 -2.0528 H 0 0 0.4066 4.0753 -2.8465 H 0 0 1.5257 -0.7935 -5.2799 H 0 0 -1.2533 -0.3800 -2.8012 H 0 0 3.0636 -1.4826 0.9274 H 0 0 3.6966 2.1089 1.0446 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 168 > 4.54387 > -10.78956 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2003 -4.9902 2.7070 N 0 0 0.7909 -4.1741 3.1365 C 0 0 -1.2214 -4.4539 1.9775 C 0 0 0.9330 -2.8486 2.9446 N 0 0 -1.1704 -3.0741 1.7241 C 0 0 -0.0901 -2.3621 2.2249 C 0 0 -2.0251 -2.2400 1.0438 N 0 0 -1.4798 -1.0460 1.1327 C 0 0 -0.3001 -1.0695 1.8272 N 0 0 -2.2561 -5.2464 1.5174 N 0 0 -1.3098 1.0909 -5.0378 P 0 0 -0.4292 0.0910 -4.1307 O 0 0 -0.3935 -0.2332 -2.5517 P 0 0 0.0791 1.1456 -1.8576 O 0 0 1.4228 2.0203 -2.0526 P 0 0 0.5283 2.1896 1.1247 C 0 0 1 0 0 0 0.7734 0.7912 0.8847 O 0 0 0.5601 2.3551 2.6372 C 0 0 2 0 0 0 0.5574 0.0649 2.1069 C 0 0 1 0 0 0 -0.0339 1.0462 3.1082 C 0 0 1 0 0 0 1.5947 3.0246 0.4263 C 0 0 1.3254 3.2040 -0.9593 O 0 0 2.6039 1.0408 -1.5426 O 0 0 1.6105 2.5134 -3.4594 O 0 0 -1.9505 -0.3462 -2.1336 O 0 0 0.4369 -1.4262 -2.1768 O 0 0 -1.5703 2.3922 -4.1168 O 0 0 -0.7228 1.3945 -6.3859 O 0 0 -2.7615 0.3823 -5.1040 O 0 0 0.3503 0.7402 4.4373 O 0 0 -0.2206 3.4643 3.0418 O 0 0 1.5746 -4.6536 3.7130 H 0 0 -1.8916 -0.1365 0.7174 H 0 0 -2.2538 -6.2371 1.7175 H 0 0 -3.0114 -4.8459 0.9777 H 0 0 -0.4619 2.4284 0.7172 H 0 0 1.5805 2.4896 3.0157 H 0 0 1.5300 -0.3200 2.4344 H 0 0 -1.1291 1.0809 3.0790 H 0 0 2.5916 2.5869 0.5407 H 0 0 1.6225 4.0300 0.8589 H 0 0 2.5235 0.6101 -0.6652 H 0 0 -2.5377 0.4259 -2.2769 H 0 0 -0.8606 3.0645 -4.0362 H 0 0 -3.2226 0.1535 -4.2698 H 0 0 1.3214 0.7119 4.4752 H 0 0 -0.2629 3.4521 4.0132 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 169 > 4.55237 > -10.78106 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6125 -3.3399 5.2920 N 0 0 -0.4809 -2.0097 5.0788 C 0 0 -0.8009 -4.1598 4.2181 C 0 0 -0.5093 -1.3376 3.9127 N 0 0 -0.8447 -3.5556 2.9516 C 0 0 -0.6959 -2.1772 2.8829 C 0 0 -1.0137 -4.0873 1.6958 N 0 0 -0.9669 -3.0566 0.8795 C 0 0 -0.7805 -1.8756 1.5503 N 0 0 -0.9401 -5.5249 4.3855 N 0 0 0.7344 -0.2054 -4.7515 P 0 0 0.0923 1.2053 -5.2006 O 0 0 0.0520 2.6433 -4.4682 P 0 0 -0.4739 2.3236 -2.9795 O 0 0 -0.6356 3.2381 -1.6624 P 0 0 -0.6610 1.5877 1.8207 C 0 0 1 0 0 0 -1.4241 0.3779 1.6846 O 0 0 0.7988 1.2002 1.6131 C 0 0 2 0 0 0 -0.6750 -0.5728 0.9148 C 0 0 1 0 0 0 0.7622 -0.0723 0.7905 C 0 0 1 0 0 0 -1.1924 2.6260 0.8303 C 0 0 -1.0261 2.1813 -0.5068 O 0 0 0.8855 3.6572 -1.3065 O 0 0 -1.5829 4.3922 -1.8166 O 0 0 1.6133 3.0048 -4.2550 O 0 0 -0.7339 3.6923 -5.1992 O 0 0 0.3431 -1.2304 -5.9372 O 0 0 2.1995 -0.1616 -4.4280 O 0 0 -0.2009 -0.6861 -3.5230 O 0 0 1.0512 0.2335 -0.5701 O 0 0 1.3580 0.9036 2.8927 O 0 0 -0.3332 -1.4061 5.9679 H 0 0 -1.0598 -3.1040 -0.1971 H 0 0 -0.9028 -5.9214 5.3147 H 0 0 -1.0790 -6.1310 3.5882 H 0 0 -0.8333 1.9633 2.8359 H 0 0 1.3893 2.0093 1.1724 H 0 0 -1.1646 -0.6550 -0.0633 H 0 0 1.5029 -0.8098 1.1185 H 0 0 -0.6766 3.5811 0.9766 H 0 0 -2.2643 2.7822 0.9880 H 0 0 1.5587 2.9509 -1.2071 H 0 0 2.1885 2.3632 -3.7865 H 0 0 0.8704 -1.2218 -6.7642 H 0 0 -1.1694 -0.7516 -3.6635 H 0 0 0.9712 -0.5921 -1.0779 H 0 0 2.2838 0.6413 2.7519 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 170 > 4.5661 > -10.76733 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3821 -5.5458 3.8116 N 0 0 0.3981 -5.1325 2.7851 C 0 0 -1.3339 -4.6961 4.2955 C 0 0 0.3779 -3.9537 2.1336 N 0 0 -1.4369 -3.4368 3.6841 C 0 0 -0.5718 -3.1505 2.6380 C 0 0 -2.2671 -2.3694 3.9300 N 0 0 -1.9133 -1.4520 3.0550 C 0 0 -0.8972 -1.8806 2.2427 N 0 0 -2.1530 -5.0724 5.3434 N 0 0 2.2816 1.1613 -4.1967 P 0 0 1.1556 2.0092 -4.9832 O 0 0 -0.3400 2.4428 -4.5583 P 0 0 -0.1332 3.4187 -3.2917 O 0 0 -1.1488 3.9401 -2.1533 P 0 0 -0.8050 1.0258 0.4660 C 0 0 1 0 0 0 -1.2464 -0.3409 0.4940 O 0 0 0.6968 0.9829 0.7079 C 0 0 2 0 0 0 -0.2537 -1.1260 1.1821 C 0 0 1 0 0 0 0.8079 -0.1601 1.6941 C 0 0 1 0 0 0 -1.1936 1.6636 -0.8593 C 0 0 -0.8313 3.0344 -0.8533 O 0 0 -0.5297 5.3782 -1.7464 O 0 0 -2.5915 3.9887 -2.5653 O 0 0 -0.7897 3.4507 -5.7397 O 0 0 -1.2809 1.2955 -4.3330 O 0 0 1.5264 -0.1730 -3.6877 O 0 0 3.5352 0.9033 -4.9810 O 0 0 2.5197 1.9964 -2.8324 O 0 0 2.1003 -0.7413 1.6817 O 0 0 1.1686 2.1984 1.2566 O 0 0 1.1379 -5.8481 2.4427 H 0 0 -2.3543 -0.4682 2.9682 H 0 0 -2.0466 -5.9888 5.7563 H 0 0 -2.8583 -4.4417 5.6995 H 0 0 -1.3024 1.5659 1.2825 H 0 0 1.2560 0.7719 -0.2114 H 0 0 0.1506 -1.8460 0.4611 H 0 0 0.6098 0.1839 2.7162 H 0 0 -2.2731 1.5720 -1.0218 H 0 0 -0.6941 1.1524 -1.6885 H 0 0 0.4101 5.4280 -1.4701 H 0 0 -0.2178 4.2193 -5.9495 H 0 0 1.3853 -0.9090 -4.3205 H 0 0 1.7499 2.1940 -2.2576 H 0 0 2.2896 -1.0447 0.7775 H 0 0 2.1015 2.0663 1.4973 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 171 > 4.59313 > -10.7403 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3528 -5.0602 2.6370 N 0 0 -0.6562 -4.4858 1.6280 C 0 0 -1.7140 -4.2918 3.7053 C 0 0 -0.2451 -3.2088 1.5092 N 0 0 -1.3319 -2.9414 3.6799 C 0 0 -0.6217 -2.4888 2.5774 C 0 0 -1.5310 -1.9203 4.5784 N 0 0 -0.9548 -0.8690 4.0354 C 0 0 -0.3954 -1.1606 2.8196 N 0 0 -2.4259 -4.8332 4.7592 N 0 0 0.2347 0.6923 -6.5203 P 0 0 0.2082 1.1418 -4.9709 O 0 0 -1.0222 1.4378 -3.9700 P 0 0 -0.3195 1.9131 -2.5977 O 0 0 -0.9487 2.4642 -1.2172 P 0 0 0.5027 2.0861 2.0434 C 0 0 1 0 0 0 -0.4215 0.9939 1.8863 O 0 0 1.8945 1.4946 1.8637 C 0 0 2 0 0 0 0.3125 -0.2411 1.9509 C 0 0 1 0 0 0 1.7131 0.1043 2.4349 C 0 0 1 0 0 0 0.1514 3.1946 1.0575 C 0 0 0.3376 2.7426 -0.2795 O 0 0 -1.4690 3.9457 -1.6049 O 0 0 -1.9990 1.5725 -0.6207 O 0 0 -1.6729 2.7965 -4.5560 O 0 0 -1.9886 0.3000 -3.8137 O 0 0 1.8008 0.7036 -6.9164 O 0 0 -0.4686 -0.6032 -6.8019 O 0 0 -0.3629 1.9718 -7.3057 O 0 0 2.6835 -0.8004 1.9387 O 0 0 2.8585 2.2396 2.5844 O 0 0 -0.3953 -5.1439 0.8061 H 0 0 -0.9120 0.1188 4.4741 H 0 0 -2.6829 -5.8107 4.7389 H 0 0 -2.6925 -4.2613 5.5492 H 0 0 0.3769 2.4759 3.0615 H 0 0 2.2065 1.4521 0.8141 H 0 0 0.3210 -0.6704 0.9422 H 0 0 1.7955 0.1169 3.5280 H 0 0 0.8010 4.0621 1.2090 H 0 0 -0.8872 3.5147 1.1948 H 0 0 -0.8397 4.5751 -2.0169 H 0 0 -1.0975 3.5809 -4.6802 H 0 0 2.0711 0.3514 -7.7910 H 0 0 0.0518 2.8496 -7.1663 H 0 0 2.6193 -0.8151 0.9687 H 0 0 3.6991 1.7535 2.5325 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 172 > 4.60705 > -10.72638 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0740 -4.8208 4.2991 N 0 0 0.2171 -4.4191 4.2264 C 0 0 -2.0377 -4.0340 3.7388 C 0 0 0.7227 -3.3080 3.6569 N 0 0 -1.6145 -2.8491 3.1176 C 0 0 -0.2565 -2.5658 3.1166 C 0 0 -2.3155 -1.8564 2.4755 N 0 0 -1.4046 -0.9876 2.0918 C 0 0 -0.1409 -1.3756 2.4503 N 0 0 -3.3697 -4.4002 3.7889 N 0 0 -1.7754 3.2436 -5.5197 P 0 0 -0.8926 1.9316 -5.8376 O 0 0 -0.4625 0.6751 -4.9208 P 0 0 0.2279 1.3337 -3.6207 O 0 0 0.7963 0.6792 -2.2596 P 0 0 1.2910 1.3268 0.9714 C 0 0 1 0 0 0 1.0342 -0.0859 0.8737 O 0 0 2.0355 1.5033 2.2837 C 0 0 2 0 0 0 1.0932 -0.6558 2.1945 C 0 0 1 0 0 0 1.3351 0.4923 3.1660 C 0 0 1 0 0 0 2.0914 1.7905 -0.2375 C 0 0 1.2463 1.9527 -1.3730 O 0 0 -0.5421 0.1447 -1.5257 O 0 0 1.8516 -0.3671 -2.4751 O 0 0 -1.8699 0.1065 -4.3645 O 0 0 0.3828 -0.3453 -5.6262 O 0 0 -1.6577 4.1511 -6.8509 O 0 0 -3.1839 2.9696 -5.0790 O 0 0 -0.8908 4.0571 -4.4380 O 0 0 2.1440 0.0978 4.2603 O 0 0 1.8941 2.8219 2.7758 O 0 0 0.9399 -5.0825 4.6889 H 0 0 -1.6032 -0.0687 1.5572 H 0 0 -3.6350 -5.2623 4.2454 H 0 0 -4.0806 -3.8151 3.3713 H 0 0 0.3210 1.8402 0.9918 H 0 0 3.1040 1.2765 2.1851 H 0 0 1.9112 -1.3854 2.1991 H 0 0 0.4054 0.9055 3.5746 H 0 0 2.8947 1.0889 -0.4849 H 0 0 2.5402 2.7698 -0.0440 H 0 0 -1.2829 0.7703 -1.3778 H 0 0 -2.4760 0.7182 -3.8949 H 0 0 -2.2201 3.9335 -7.6245 H 0 0 0.0375 4.2835 -4.6592 H 0 0 2.9757 -0.2646 3.9107 H 0 0 2.2892 2.8444 3.6641 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 173 > 4.62955 > -10.70388 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8689 -3.2281 5.1010 N 0 0 -1.8538 -1.8968 4.8567 C 0 0 -1.3657 -4.0725 4.1552 C 0 0 -1.3965 -1.2449 3.7708 N 0 0 -0.8614 -3.4909 2.9809 C 0 0 -0.9108 -2.1085 2.8658 C 0 0 -0.2954 -4.0501 1.8607 N 0 0 -0.0039 -3.0317 1.0808 C 0 0 -0.3605 -1.8329 1.6426 N 0 0 -1.3589 -5.4398 4.3593 N 0 0 -0.4449 0.7548 -5.9526 P 0 0 0.1112 1.6434 -4.7270 O 0 0 1.2753 1.3810 -3.6411 P 0 0 1.2290 2.6678 -2.6695 O 0 0 0.0492 3.3028 -1.7710 P 0 0 -0.9614 1.5790 1.6302 C 0 0 1 0 0 0 -1.3297 0.2574 1.2048 O 0 0 0.4500 1.4817 2.1986 C 0 0 2 0 0 0 -0.1510 -0.5358 1.0205 C 0 0 1 0 0 0 1.0429 0.2268 1.5878 C 0 0 1 0 0 0 -1.1077 2.5369 0.4468 C 0 0 -0.1565 2.2458 -0.5665 O 0 0 0.7729 4.5623 -1.0590 O 0 0 -1.1967 3.6517 -2.5325 O 0 0 0.6869 0.1848 -2.7269 O 0 0 2.6272 1.1023 -4.2310 O 0 0 -0.8160 -0.6768 -5.3026 O 0 0 -1.5607 1.3881 -6.7319 O 0 0 0.8730 0.4341 -6.8331 O 0 0 1.9464 0.5621 0.5383 O 0 0 0.3413 1.2980 3.6101 O 0 0 -2.2663 -1.2729 5.6424 H 0 0 0.4630 -3.1004 0.1075 H 0 0 -1.7299 -5.8181 5.2200 H 0 0 -0.9873 -6.0653 3.6573 H 0 0 -1.6833 1.8766 2.3993 H 0 0 1.0365 2.3899 2.0268 H 0 0 -0.0457 -0.7148 -0.0559 H 0 0 1.6141 -0.3662 2.3101 H 0 0 -0.9662 3.5688 0.7849 H 0 0 -2.1059 2.4429 0.0070 H 0 0 1.5997 4.4081 -0.5541 H 0 0 -0.1962 0.2947 -2.3148 H 0 0 -1.6622 -0.7716 -4.8155 H 0 0 1.6410 0.0066 -6.3976 H 0 0 1.4642 1.0873 -0.1223 H 0 0 1.2437 1.2145 3.9626 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 174 > 4.65547 > -10.67796 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2575 -4.3830 2.3891 N 0 0 -2.2434 -3.2645 1.6273 C 0 0 -1.1642 -4.6681 3.1535 C 0 0 -1.2680 -2.3455 1.5015 N 0 0 -0.0887 -3.7679 3.0948 C 0 0 -0.2131 -2.6598 2.2686 C 0 0 1.1300 -3.7640 3.7296 N 0 0 1.7348 -2.6774 3.3004 C 0 0 0.9630 -1.9737 2.4122 N 0 0 -1.1331 -5.7975 3.9491 N 0 0 -2.4364 3.3251 -2.2154 P 0 0 -1.9880 2.9680 -3.7241 O 0 0 -0.8229 2.0066 -4.2936 P 0 0 0.5225 2.5129 -3.5624 O 0 0 1.9007 1.7656 -3.1814 P 0 0 0.2948 0.5058 0.0948 C 0 0 1 0 0 0 0.9266 -0.7453 0.4144 O 0 0 -0.1476 1.1186 1.4171 C 0 0 2 0 0 0 1.3608 -0.7263 1.7803 C 0 0 1 0 0 0 0.7766 0.5129 2.4546 C 0 0 1 0 0 0 1.2938 1.3695 -0.6686 C 0 0 1.5123 0.7873 -1.9531 O 0 0 2.1410 0.7471 -4.4142 O 0 0 3.0543 2.6880 -2.9107 O 0 0 -1.1388 0.5802 -3.6019 O 0 0 -0.7352 1.9567 -5.7913 O 0 0 -3.6313 4.3990 -2.3855 O 0 0 -2.7831 2.1431 -1.3578 O 0 0 -1.2146 4.2189 -1.6473 O 0 0 1.8210 1.4239 2.7833 O 0 0 -1.4828 0.6889 1.6770 O 0 0 -3.1380 -3.0857 1.0409 H 0 0 2.7229 -2.3510 3.5956 H 0 0 -1.9295 -6.4200 3.9666 H 0 0 -0.3246 -6.0050 4.5195 H 0 0 -0.5583 0.2709 -0.5497 H 0 0 -0.1482 2.2130 1.3970 H 0 0 2.4571 -0.7090 1.7719 H 0 0 0.2631 0.2778 3.3928 H 0 0 2.2648 1.4161 -0.1681 H 0 0 0.9037 2.3848 -0.7933 H 0 0 1.4322 0.1111 -4.6490 H 0 0 -1.2398 0.5375 -2.6281 H 0 0 -4.5311 4.0765 -2.6057 H 0 0 -0.9419 5.0190 -2.1449 H 0 0 2.3006 1.6522 1.9705 H 0 0 -1.7449 1.0576 2.5379 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 175 > 4.65583 > -10.6776 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0223 -3.4161 5.2265 N 0 0 0.1040 -2.1299 4.8240 C 0 0 -0.5903 -4.3161 4.3729 C 0 0 -0.2629 -1.5750 3.6537 N 0 0 -1.0091 -3.8369 3.1223 C 0 0 -0.8163 -2.4912 2.8447 C 0 0 -1.6026 -4.4708 2.0572 N 0 0 -1.7642 -3.5332 1.1487 C 0 0 -1.3064 -2.3153 1.5789 N 0 0 -0.7387 -5.6409 4.7369 N 0 0 2.2204 0.3403 -3.7757 P 0 0 0.6993 0.6998 -4.1641 O 0 0 -0.1851 2.0448 -4.0902 P 0 0 -0.4168 2.3022 -2.5141 O 0 0 -1.1404 3.5170 -1.7313 P 0 0 -1.0142 1.1579 1.2831 C 0 0 1 0 0 0 -1.7675 -0.0150 1.6257 O 0 0 0.3332 0.6512 0.7795 C 0 0 2 0 0 0 -1.3279 -1.0967 0.7896 C 0 0 1 0 0 0 0.0362 -0.7230 0.2087 C 0 0 1 0 0 0 -1.8093 1.9597 0.2556 C 0 0 -1.0492 3.0775 -0.1777 O 0 0 -0.0638 4.7182 -1.8401 O 0 0 -2.5158 3.8559 -2.2265 O 0 0 0.8347 3.2222 -4.5212 O 0 0 -1.4520 1.9972 -4.8945 O 0 0 2.5376 1.1834 -2.4355 O 0 0 2.5042 -1.1297 -3.6606 O 0 0 3.1047 1.0847 -4.9059 O 0 0 -0.0357 -0.6762 -1.2122 O 0 0 1.1956 0.5070 1.9076 O 0 0 0.5624 -1.4580 5.5415 H 0 0 -2.2004 -3.6769 0.1694 H 0 0 -0.4218 -5.9467 5.6467 H 0 0 -1.1603 -6.3071 4.1042 H 0 0 -0.8895 1.7608 2.1902 H 0 0 0.8151 1.3376 0.0789 H 0 0 -2.0824 -1.2331 0.0052 H 0 0 0.8119 -1.4555 0.4562 H 0 0 -2.7375 2.3264 0.7080 H 0 0 -2.1107 1.3395 -0.5951 H 0 0 -0.3130 5.6077 -1.5105 H 0 0 1.6530 3.3558 -3.9974 H 0 0 2.2702 0.8095 -1.5697 H 0 0 2.9908 2.0481 -5.0472 H 0 0 -0.6804 0.0032 -1.4688 H 0 0 2.0429 0.1569 1.5833 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 176 > 4.70654 > -10.62689 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7574 -5.2969 3.1171 N 0 0 -1.1067 -4.7713 2.0528 C 0 0 -1.7535 -4.6052 4.2928 C 0 0 -0.4256 -3.6124 1.9703 N 0 0 -1.0673 -3.3811 4.3135 C 0 0 -0.4510 -2.9612 3.1443 C 0 0 -0.8653 -2.4683 5.3187 N 0 0 -0.1367 -1.5162 4.7752 C 0 0 0.1174 -1.7491 3.4497 N 0 0 -2.3996 -5.1021 5.4087 N 0 0 -0.6915 3.2053 -6.2683 P 0 0 -1.4217 2.6184 -4.9553 O 0 0 -1.2353 1.2149 -4.1805 P 0 0 0.2660 1.2654 -3.5919 O 0 0 0.9923 2.2947 -2.5827 P 0 0 0.2328 0.5269 0.8441 C 0 0 1 0 0 0 0.2120 -0.8371 1.2891 O 0 0 1.3175 1.2165 1.6556 C 0 0 2 0 0 0 0.9117 -0.9330 2.5472 C 0 0 1 0 0 0 1.1835 0.5049 2.9846 C 0 0 1 0 0 0 0.4733 0.5682 -0.6576 C 0 0 0.4599 1.9138 -1.1054 O 0 0 2.5363 1.8129 -2.6003 O 0 0 0.8103 3.7415 -2.9434 O 0 0 -2.1739 1.3808 -2.8748 O 0 0 -1.5376 0.0017 -5.0110 O 0 0 -1.4377 4.6072 -6.5625 O 0 0 0.8031 3.3073 -6.1738 O 0 0 -1.2132 2.2486 -7.4625 O 0 0 2.3663 0.6128 3.7564 O 0 0 1.0710 2.6045 1.7748 O 0 0 -1.1401 -5.3646 1.1455 H 0 0 0.2275 -0.6451 5.3020 H 0 0 -2.8823 -5.9885 5.3536 H 0 0 -2.3944 -4.5892 6.2799 H 0 0 -0.7451 0.9754 1.0628 H 0 0 2.3144 1.0720 1.2219 H 0 0 1.8439 -1.4868 2.3781 H 0 0 0.3593 0.9388 3.5629 H 0 0 -0.3103 0.0074 -1.1777 H 0 0 1.4263 0.0889 -0.9031 H 0 0 2.7506 0.8702 -2.4378 H 0 0 -2.0413 2.1579 -2.2912 H 0 0 -1.1802 5.3993 -6.0444 H 0 0 -2.1787 2.1488 -7.6034 H 0 0 3.1025 0.2399 3.2422 H 0 0 1.7326 2.9661 2.3889 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 177 > 4.71175 > -10.62168 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3095 -5.0842 2.7322 N 0 0 -1.6738 -4.0470 1.9420 C 0 0 -0.2072 -4.9483 3.5250 C 0 0 -1.0867 -2.8426 1.8101 N 0 0 0.4800 -3.7258 3.4606 C 0 0 -0.0071 -2.7504 2.6018 C 0 0 1.6001 -3.2753 4.1172 N 0 0 1.7898 -2.0520 3.6710 C 0 0 0.8459 -1.6895 2.7462 N 0 0 0.2018 -5.9785 4.3510 N 0 0 -2.6927 1.8567 -4.0253 P 0 0 -1.6052 2.9354 -3.5225 O 0 0 -0.1337 3.3432 -4.0388 P 0 0 0.8126 2.0900 -3.6633 O 0 0 1.7766 1.8237 -2.3952 P 0 0 -0.5495 0.2338 0.2783 C 0 0 1 0 0 0 0.5551 -0.5983 0.6789 O 0 0 -0.6872 1.2926 1.3622 C 0 0 2 0 0 0 0.7848 -0.3986 2.0861 C 0 0 1 0 0 0 -0.3324 0.4998 2.6022 C 0 0 1 0 0 0 -0.3028 0.7788 -1.1224 C 0 0 0.8123 1.6592 -1.1112 O 0 0 2.3619 0.3400 -2.6654 O 0 0 2.8463 2.8643 -2.2201 O 0 0 -0.2426 3.2500 -5.6495 O 0 0 0.3632 4.6664 -3.5330 O 0 0 -1.8354 0.5839 -4.5296 O 0 0 -3.7593 1.5277 -3.0213 O 0 0 -3.2662 2.4899 -5.3983 O 0 0 0.1096 1.3386 3.6554 O 0 0 -2.0083 1.7965 1.4155 O 0 0 -2.5575 -4.2100 1.3345 H 0 0 2.5859 -1.3882 3.9796 H 0 0 -0.3212 -6.8435 4.3668 H 0 0 1.0172 -5.8756 4.9398 H 0 0 -1.4440 -0.4012 0.2448 H 0 0 0.0003 2.1347 1.2243 H 0 0 1.7700 0.0713 2.1927 H 0 0 -1.1992 -0.0626 2.9682 H 0 0 -1.1756 1.3403 -1.4621 H 0 0 -0.1198 -0.0458 -1.8167 H 0 0 1.7458 -0.4014 -2.8428 H 0 0 -0.4986 2.3963 -6.0588 H 0 0 -1.5062 -0.0606 -3.8678 H 0 0 -2.6401 2.7327 -6.1128 H 0 0 0.8742 1.8493 3.3389 H 0 0 -2.0675 2.3753 2.1948 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 178 > 4.76228 > -10.57115 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3812 -4.1476 3.8469 N 0 0 -3.3840 -3.4428 2.6909 C 0 0 -2.2533 -4.1423 4.6148 C 0 0 -2.3979 -2.6974 2.1570 N 0 0 -1.1639 -3.3917 4.1453 C 0 0 -1.3108 -2.7137 2.9445 C 0 0 0.0922 -3.1887 4.6605 N 0 0 0.6995 -2.4109 3.7890 C 0 0 -0.1138 -2.0723 2.7409 N 0 0 -2.1988 -4.8530 5.7993 N 0 0 1.8901 2.6154 -5.7374 P 0 0 0.6449 2.7725 -4.7249 O 0 0 0.5023 3.4607 -3.2729 P 0 0 -0.9644 3.0271 -2.7580 O 0 0 -1.6449 1.5790 -2.5416 P 0 0 -0.1957 0.9759 1.0852 C 0 0 1 0 0 0 -0.8090 -0.2922 1.3783 O 0 0 1.2404 0.6629 0.7023 C 0 0 2 0 0 0 0.2262 -1.2782 1.5736 C 0 0 1 0 0 0 1.5397 -0.5016 1.6221 C 0 0 1 0 0 0 -1.0010 1.7052 0.0163 C 0 0 -0.9728 0.9706 -1.2027 O 0 0 -3.1635 1.9357 -2.1143 O 0 0 -1.5506 0.6762 -3.7384 O 0 0 1.5085 2.6061 -2.3407 O 0 0 0.7517 4.9408 -3.2577 O 0 0 3.0241 1.8431 -4.8853 O 0 0 1.5406 1.9544 -7.0388 O 0 0 2.4740 4.1147 -5.8808 O 0 0 2.6306 -1.2733 1.1520 O 0 0 2.0862 1.7690 0.9530 O 0 0 -4.3049 -3.4856 2.1196 H 0 0 1.7233 -2.0745 3.8765 H 0 0 -3.0065 -5.3791 6.1037 H 0 0 -1.3593 -4.8553 6.3626 H 0 0 -0.2287 1.5727 2.0057 H 0 0 1.3486 0.3705 -0.3476 H 0 0 0.2026 -1.9684 0.7205 H 0 0 1.7880 -0.1348 2.6246 H 0 0 -0.5890 2.7047 -0.1538 H 0 0 -2.0437 1.7940 0.3374 H 0 0 -3.3217 2.5639 -1.3783 H 0 0 1.4158 1.6303 -2.3179 H 0 0 3.8231 1.5131 -5.3486 H 0 0 2.7280 4.6053 -5.0704 H 0 0 2.4213 -1.5816 0.2539 H 0 0 3.0024 1.4683 0.8271 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 179 > 4.7837 > -10.54973 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3466 -3.9531 -0.3614 N 0 0 0.9069 -2.7740 -0.7199 C 0 0 -0.0117 -4.1381 0.9418 C 0 0 1.1713 -1.6998 0.0475 N 0 0 0.2292 -3.0771 1.8287 C 0 0 0.8006 -1.9211 1.3189 C 0 0 0.0082 -2.9494 3.1775 N 0 0 0.4422 -1.7450 3.4841 C 0 0 0.9011 -1.0648 2.3883 N 0 0 -0.5816 -5.3269 1.3572 N 0 0 -3.7018 -0.4554 -4.1685 P 0 0 -2.5713 0.6441 -3.8229 O 0 0 -1.2928 0.6089 -2.8398 P 0 0 -0.6676 2.0951 -2.9352 O 0 0 0.4571 2.8397 -2.0465 P 0 0 0.4131 2.2434 1.6476 C 0 0 1 0 0 0 0.9022 0.9622 1.2170 O 0 0 1.1611 2.5462 2.9303 C 0 0 2 0 0 0 1.4692 0.2717 2.3489 C 0 0 1 0 0 0 1.2126 1.1691 3.5600 C 0 0 1 0 0 0 0.6403 3.2628 0.5440 C 0 0 -0.1758 2.8896 -0.5615 O 0 0 1.6399 1.7409 -1.9396 O 0 0 0.8919 4.1712 -2.5868 O 0 0 -1.9461 0.5621 -1.3617 O 0 0 -0.3159 -0.4948 -3.1227 O 0 0 -4.2885 -0.8808 -2.7242 O 0 0 -4.7304 -0.0104 -5.1659 O 0 0 -2.8472 -1.7514 -4.6200 O 0 0 2.2478 1.0690 4.5216 O 0 0 0.4514 3.4704 3.7315 O 0 0 1.1796 -2.6851 -1.7659 H 0 0 0.4424 -1.3271 4.4813 H 0 0 -0.7383 -6.0671 0.6868 H 0 0 -0.8430 -5.4631 2.3242 H 0 0 -0.6645 2.1368 1.8290 H 0 0 2.1674 2.9398 2.7428 H 0 0 2.5423 0.1391 2.1634 H 0 0 0.2632 0.9513 4.0625 H 0 0 1.6922 3.2852 0.2401 H 0 0 0.3425 4.2658 0.8630 H 0 0 1.4279 0.8483 -1.5924 H 0 0 -2.5884 1.2577 -1.1060 H 0 0 -4.9365 -0.2909 -2.2838 H 0 0 -3.3224 -2.5286 -4.9832 H 0 0 3.0905 1.2834 4.0868 H 0 0 0.9163 3.5349 4.5832 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 180 > 4.79015 > -10.54328 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4174 -3.5687 0.4756 N 0 0 -1.7167 -2.7421 -0.3358 C 0 0 -2.1332 -3.5716 1.8099 C 0 0 -0.7370 -1.8754 -0.0141 N 0 0 -1.1202 -2.7054 2.2494 C 0 0 -0.4898 -1.9097 1.3050 C 0 0 -0.5944 -2.4777 3.4966 N 0 0 0.3388 -1.5665 3.3152 C 0 0 0.4315 -1.1730 2.0085 N 0 0 -2.8196 -4.3991 2.6785 N 0 0 0.6699 -0.6495 -3.8148 P 0 0 -0.5080 0.4225 -4.0706 O 0 0 -1.6933 0.9638 -3.1192 P 0 0 -0.9449 1.8820 -2.0260 O 0 0 -1.4924 2.6860 -0.7401 P 0 0 1.0935 2.1079 1.1558 C 0 0 1 0 0 0 0.5525 0.8230 0.7998 O 0 0 2.5077 1.8248 1.6332 C 0 0 2 0 0 0 1.3431 -0.2093 1.4223 C 0 0 1 0 0 0 2.3130 0.5089 2.3561 C 0 0 1 0 0 0 1.0458 3.0391 -0.0479 C 0 0 -0.2551 3.5913 -0.2307 O 0 0 -2.4950 3.7808 -1.3844 O 0 0 -2.1332 1.8284 0.3127 O 0 0 -2.4626 2.0365 -4.0524 O 0 0 -2.5765 -0.1050 -2.5459 O 0 0 -0.0874 -2.0343 -3.4724 O 0 0 1.6736 -0.7558 -4.9259 O 0 0 1.3057 -0.2113 -2.3941 O 0 0 3.5303 -0.1981 2.5057 O 0 0 2.9673 2.8426 2.5014 O 0 0 -1.9820 -2.7863 -1.3863 H 0 0 0.9656 -1.1703 4.1014 H 0 0 -3.5434 -5.0085 2.3226 H 0 0 -2.6052 -4.4006 3.6667 H 0 0 0.4737 2.5153 1.9646 H 0 0 3.2151 1.7249 0.8010 H 0 0 1.8844 -0.7442 0.6314 H 0 0 1.9029 0.6935 3.3547 H 0 0 1.3459 2.5265 -0.9673 H 0 0 1.7199 3.8882 0.1033 H 0 0 -2.1551 4.3795 -2.0831 H 0 0 -1.9485 2.7655 -4.4603 H 0 0 -0.4297 -2.5830 -4.2098 H 0 0 0.7158 -0.1416 -1.6133 H 0 0 3.9137 -0.3367 1.6230 H 0 0 3.8176 2.5478 2.8700 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 181 > 4.79123 > -10.5422 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2125 -2.6877 4.1820 N 0 0 -2.9523 -1.4695 3.6518 C 0 0 -2.2285 -3.6325 4.1656 C 0 0 -1.8163 -1.0245 3.0814 N 0 0 -1.0001 -3.2677 3.5929 C 0 0 -0.8762 -1.9824 3.0848 C 0 0 0.1705 -3.9683 3.4269 N 0 0 0.9902 -3.1283 2.8323 C 0 0 0.4017 -1.9133 2.5984 N 0 0 -2.4459 -4.8910 4.6941 N 0 0 0.4808 1.8864 -6.7171 P 0 0 0.5955 2.7472 -5.3600 O 0 0 0.7316 2.3568 -3.8017 P 0 0 -0.6424 1.5883 -3.4547 O 0 0 -1.0891 0.6247 -2.2417 P 0 0 0.0867 1.1707 1.1184 C 0 0 1 0 0 0 0.1766 -0.2563 0.9463 O 0 0 1.2667 1.5592 1.9934 C 0 0 2 0 0 0 1.0511 -0.7850 1.9585 C 0 0 1 0 0 0 1.3794 0.3589 2.9085 C 0 0 1 0 0 0 0.1087 1.8481 -0.2437 C 0 0 -1.1084 1.5587 -0.9234 O 0 0 -2.6617 0.3844 -2.5376 O 0 0 -0.2936 -0.6434 -2.1231 O 0 0 1.8404 1.1809 -3.7794 O 0 0 1.0398 3.5175 -2.9012 O 0 0 -0.3958 0.5861 -6.3293 O 0 0 -0.0384 2.6515 -7.8998 O 0 0 1.9671 1.2876 -6.9324 O 0 0 2.6810 0.2343 3.4543 O 0 0 0.9977 2.7478 2.7124 O 0 0 -3.7697 -0.7577 3.6923 H 0 0 2.0117 -3.3436 2.5495 H 0 0 -3.3455 -5.1154 5.0966 H 0 0 -1.7153 -5.5897 4.6797 H 0 0 -0.8680 1.3805 1.6171 H 0 0 2.1832 1.7040 1.4088 H 0 0 1.9469 -1.1648 1.4524 H 0 0 0.6754 0.4366 3.7449 H 0 0 0.9595 1.5013 -0.8397 H 0 0 0.1753 2.9348 -0.1357 H 0 0 -3.2477 1.1642 -2.6400 H 0 0 1.6688 0.3578 -4.2839 H 0 0 -1.3719 0.6691 -6.2818 H 0 0 2.3826 0.7624 -6.2168 H 0 0 3.3160 0.1807 2.7200 H 0 0 1.7334 2.8844 3.3335 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 182 > 4.80736 > -10.52607 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9384 -4.6044 0.5648 N 0 0 -0.6824 -3.4408 -0.0780 C 0 0 -0.6326 -4.7007 1.8909 C 0 0 -0.1458 -2.3074 0.4133 N 0 0 -0.0671 -3.5699 2.5008 C 0 0 0.1413 -2.4434 1.7170 C 0 0 0.3434 -3.3435 3.7927 N 0 0 0.7918 -2.1067 3.7961 C 0 0 0.6965 -1.5199 2.5611 N 0 0 -0.8742 -5.8678 2.5915 N 0 0 -3.2362 0.6299 -1.6261 P 0 0 -2.7009 1.8752 -2.4961 O 0 0 -1.4070 2.1258 -3.4229 P 0 0 -0.1830 2.3272 -2.3872 O 0 0 1.3572 2.7382 -2.6544 P 0 0 1.2732 0.9718 0.2222 C 0 0 1 0 0 0 1.7789 -0.1395 0.9864 O 0 0 0.5085 1.8517 1.2020 C 0 0 2 0 0 0 1.1087 -0.1622 2.2587 C 0 0 1 0 0 0 -0.0454 0.8246 2.1672 C 0 0 1 0 0 0 2.4406 1.6675 -0.4608 C 0 0 2.0520 2.8128 -1.1978 O 0 0 1.9807 1.4360 -3.3823 O 0 0 1.4999 4.0042 -3.4517 O 0 0 -1.1046 0.6861 -4.0926 O 0 0 -1.5671 3.2464 -4.4096 O 0 0 -1.9158 -0.0358 -0.9820 O 0 0 -4.2970 0.9926 -0.6277 O 0 0 -3.7042 -0.4482 -2.7354 O 0 0 -0.3550 1.3968 3.4256 O 0 0 -0.5255 2.5725 0.5601 O 0 0 -0.9462 -3.4197 -1.1299 H 0 0 1.1936 -1.5875 4.6556 H 0 0 -1.2817 -6.6616 2.1164 H 0 0 -0.6444 -5.9375 3.5737 H 0 0 0.5988 0.5729 -0.5424 H 0 0 1.1657 2.5659 1.7124 H 0 0 1.8403 0.1342 3.0207 H 0 0 -0.9617 0.3700 1.7738 H 0 0 2.9883 0.9686 -1.1017 H 0 0 3.1674 1.9931 0.2929 H 0 0 1.8538 0.5516 -2.9780 H 0 0 -0.9454 -0.0844 -3.5070 H 0 0 -2.0194 -0.7307 -0.2977 H 0 0 -3.0682 -0.7284 -3.4270 H 0 0 0.4486 1.8174 3.7758 H 0 0 -1.0469 3.0131 1.2527 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 183 > 4.80755 > -10.52588 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2126 -4.9784 1.7504 N 0 0 -1.1257 -4.1159 0.7099 C 0 0 -1.0064 -4.5044 3.0133 C 0 0 -0.8541 -2.7967 0.7297 N 0 0 -0.7182 -3.1368 3.1444 C 0 0 -0.6630 -2.3717 1.9885 C 0 0 -0.4641 -2.3603 4.2499 N 0 0 -0.2564 -1.1494 3.7777 C 0 0 -0.3723 -1.1028 2.4139 N 0 0 -1.0821 -5.3462 4.1071 N 0 0 -0.6881 -0.2246 -5.6019 P 0 0 -0.7896 1.0313 -4.5953 O 0 0 -0.0511 1.3535 -3.1976 P 0 0 -0.6815 2.7595 -2.7251 O 0 0 -0.3988 3.7129 -1.4552 P 0 0 0.0574 2.3094 2.1886 C 0 0 1 0 0 0 -0.8325 1.1829 2.1948 O 0 0 1.4627 1.7570 1.9855 C 0 0 2 0 0 0 -0.1963 0.0624 1.5635 C 0 0 1 0 0 0 1.2696 0.4105 1.3193 C 0 0 1 0 0 0 -0.4049 3.3037 1.1232 C 0 0 -0.4064 2.7251 -0.1746 O 0 0 1.1612 4.1083 -1.6193 O 0 0 -1.3266 4.8900 -1.3579 O 0 0 -0.7000 0.2834 -2.1746 O 0 0 1.4482 1.3278 -3.2611 O 0 0 -0.8924 -1.5303 -4.6732 O 0 0 -1.6105 -0.1568 -6.7842 O 0 0 0.8796 -0.2852 -5.9938 O 0 0 1.5237 0.5085 -0.0770 O 0 0 2.0374 1.5470 3.2763 O 0 0 -1.2991 -4.5469 -0.2704 H 0 0 -0.0203 -0.2783 4.3736 H 0 0 -1.2902 -6.3262 3.9721 H 0 0 -0.9293 -4.9923 5.0417 H 0 0 -0.0351 2.7967 3.1663 H 0 0 2.1119 2.4468 1.4373 H 0 0 -0.7357 -0.1318 0.6301 H 0 0 1.9518 -0.3545 1.7050 H 0 0 0.2424 4.1873 1.1301 H 0 0 -1.4313 3.6215 1.3354 H 0 0 1.8237 3.3902 -1.7061 H 0 0 -1.6758 0.2446 -2.0842 H 0 0 -1.8020 -1.7909 -4.4150 H 0 0 1.5461 -0.3437 -5.2763 H 0 0 0.9307 1.1846 -0.4455 H 0 0 2.9280 1.1804 3.1409 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 184 > 4.84618 > -10.48725 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1435 -5.1978 1.9657 N 0 0 -0.5389 -4.5146 0.9650 C 0 0 -1.5071 -4.5220 3.0940 C 0 0 -0.2271 -3.2056 0.9076 N 0 0 -1.2239 -3.1479 3.1362 C 0 0 -0.6029 -2.5795 2.0337 C 0 0 -1.4496 -2.1995 4.1051 N 0 0 -0.9766 -1.0783 3.6037 C 0 0 -0.4610 -1.2542 2.3473 N 0 0 -2.1273 -5.1757 4.1421 N 0 0 -0.3703 0.7565 -5.2979 P 0 0 -0.7444 0.5774 -3.7411 O 0 0 -1.4347 1.5339 -2.6431 P 0 0 -0.4196 2.7761 -2.4691 O 0 0 1.0802 2.8784 -1.8824 P 0 0 0.2499 2.0761 1.8961 C 0 0 1 0 0 0 -0.6233 0.9677 1.6277 O 0 0 1.5635 1.4879 2.3977 C 0 0 2 0 0 0 0.1432 -0.2381 1.5018 C 0 0 1 0 0 0 1.5920 0.0673 1.8701 C 0 0 1 0 0 0 0.3616 2.9274 0.6309 C 0 0 1.0104 2.2141 -0.4113 O 0 0 1.9033 1.7835 -2.7424 O 0 0 1.6709 4.2582 -1.9260 O 0 0 -2.6909 2.1923 -3.4184 O 0 0 -1.7984 0.8455 -1.3599 O 0 0 0.0757 2.3007 -5.4592 O 0 0 0.6318 -0.2336 -5.8172 O 0 0 -1.7973 0.6961 -6.0555 O 0 0 2.4158 -0.0214 0.7119 O 0 0 1.5008 1.4433 3.8238 O 0 0 -0.2714 -5.1021 0.0933 H 0 0 -0.9832 -0.1192 4.1031 H 0 0 -2.3165 -6.1662 4.0718 H 0 0 -2.3975 -4.6729 4.9765 H 0 0 -0.2355 2.6821 2.6701 H 0 0 2.4310 2.0940 2.1187 H 0 0 0.0455 -0.5782 0.4645 H 0 0 1.9996 -0.6461 2.5944 H 0 0 0.9346 3.8370 0.8388 H 0 0 -0.6382 3.2106 0.2846 H 0 0 1.5812 0.8573 -2.7640 H 0 0 -2.5242 2.7210 -4.2272 H 0 0 0.9831 2.5612 -5.1932 H 0 0 -2.5121 1.3100 -5.7856 H 0 0 2.0728 0.5981 0.0462 H 0 0 2.3341 1.0534 4.1391 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 185 > 4.85477 > -10.47866 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6506 -2.9469 5.8763 N 0 0 -0.2255 -1.8400 5.2233 C 0 0 -1.4118 -3.8548 5.1997 C 0 0 -0.4495 -1.4790 3.9459 N 0 0 -1.7017 -3.5721 3.8559 C 0 0 -1.1989 -2.3968 3.3165 C 0 0 -2.4229 -4.2667 2.9143 N 0 0 -2.3585 -3.5322 1.8245 C 0 0 -1.6310 -2.3873 2.0177 N 0 0 -1.8697 -5.0001 5.8230 N 0 0 2.7182 2.4491 -5.3379 P 0 0 1.3640 2.6476 -4.4859 O 0 0 0.3303 1.5931 -3.8369 P 0 0 -0.8098 2.5061 -3.1524 O 0 0 -0.7871 3.4699 -1.8578 P 0 0 -0.6527 0.8316 1.0563 C 0 0 1 0 0 0 -1.6269 -0.0900 1.5660 O 0 0 0.5879 0.0014 0.7432 C 0 0 2 0 0 0 -1.3738 -1.3834 1.0007 C 0 0 1 0 0 0 0.0606 -1.3973 0.4743 C 0 0 1 0 0 0 -1.2475 1.5472 -0.1535 C 0 0 -0.3327 2.5237 -0.6278 O 0 0 0.5082 4.4073 -2.1023 O 0 0 -2.0600 4.2337 -1.6312 O 0 0 -0.4231 0.9589 -5.1189 O 0 0 0.9577 0.5810 -2.9242 O 0 0 2.3173 1.4563 -6.5474 O 0 0 3.3753 3.7253 -5.7772 O 0 0 3.6452 1.5260 -4.3876 O 0 0 0.0615 -1.6805 -0.9207 O 0 0 1.3988 -0.0304 1.9176 O 0 0 0.3759 -1.1531 5.8087 H 0 0 -2.8146 -3.7778 0.8750 H 0 0 -1.6383 -5.1677 6.7925 H 0 0 -2.4324 -5.6720 5.3189 H 0 0 -0.4421 1.5688 1.8400 H 0 0 1.1922 0.4202 -0.0664 H 0 0 -2.1046 -1.5404 0.1979 H 0 0 0.6729 -2.1723 0.9478 H 0 0 -2.1834 2.0397 0.1345 H 0 0 -1.4925 0.8500 -0.9605 H 0 0 1.3784 3.9818 -2.2567 H 0 0 -0.8588 1.5619 -5.7581 H 0 0 1.8606 1.8260 -7.3327 H 0 0 3.2908 0.6691 -4.0680 H 0 0 -0.4370 -0.9836 -1.3782 H 0 0 2.1754 -0.5815 1.7199 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 186 > 4.91007 > -10.42336 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6800 -4.1574 -0.0189 N 0 0 0.1195 -3.2159 -0.5733 C 0 0 -0.9616 -4.0756 1.3138 C 0 0 0.7047 -2.1561 0.0157 N 0 0 -0.3932 -3.0065 2.0234 C 0 0 0.4018 -2.1131 1.3228 C 0 0 -0.4656 -2.6476 3.3467 N 0 0 0.2705 -1.5602 3.4496 C 0 0 0.8032 -1.1815 2.2487 N 0 0 -1.7716 -5.0137 1.9253 N 0 0 -2.7339 -0.7116 -2.2503 P 0 0 -2.0610 0.1059 -3.4673 O 0 0 -2.0997 1.6769 -3.8360 P 0 0 -1.2894 2.4063 -2.6483 O 0 0 0.2548 2.3522 -2.1846 P 0 0 1.1316 2.1524 1.3466 C 0 0 1 0 0 0 0.9809 0.7684 0.9846 O 0 0 2.2525 2.1915 2.3696 C 0 0 2 0 0 0 1.6580 -0.0478 1.9590 C 0 0 1 0 0 0 2.0204 0.8885 3.1079 C 0 0 1 0 0 0 1.4193 2.9689 0.0954 C 0 0 0.2394 2.9958 -0.7024 O 0 0 0.5242 0.7781 -1.9313 O 0 0 1.2138 2.9975 -3.1428 O 0 0 -1.1102 1.7911 -5.1092 O 0 0 -3.4775 2.2234 -4.0738 O 0 0 -2.4720 -2.2658 -2.6033 O 0 0 -2.2525 -0.3049 -0.8871 O 0 0 -4.3263 -0.5387 -2.4611 O 0 0 3.1791 0.4592 3.7988 O 0 0 2.1252 3.3137 3.2212 O 0 0 0.3111 -3.3310 -1.6346 H 0 0 0.4406 -1.0214 4.3710 H 0 0 -2.1621 -5.7691 1.3789 H 0 0 -1.9800 -4.9498 2.9125 H 0 0 0.1796 2.4775 1.7857 H 0 0 3.2432 2.2163 1.9001 H 0 0 2.5615 -0.4580 1.4894 H 0 0 1.2142 1.0135 3.8388 H 0 0 2.2465 2.5369 -0.4783 H 0 0 1.6699 4.0027 0.3510 H 0 0 -0.0573 0.2919 -1.3086 H 0 0 -0.1941 1.4493 -5.0311 H 0 0 -2.7747 -2.6137 -3.4689 H 0 0 -4.7218 -0.7961 -3.3208 H 0 0 3.9052 0.3797 3.1572 H 0 0 2.7909 3.2227 3.9242 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 187 > 4.91125 > -10.42218 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9357 -4.9539 2.0465 N 0 0 -0.2913 -4.2987 1.0520 C 0 0 -1.2762 -4.2632 3.1735 C 0 0 0.0834 -3.0061 1.0007 N 0 0 -0.9286 -2.9044 3.2209 C 0 0 -0.2712 -2.3650 2.1250 C 0 0 -1.1187 -1.9474 4.1893 N 0 0 -0.5893 -0.8492 3.6936 C 0 0 -0.0681 -1.0491 2.4430 N 0 0 -1.9351 -4.8880 4.2155 N 0 0 -0.6097 -0.4450 -5.2067 P 0 0 -0.4478 0.6842 -4.0668 O 0 0 -0.4781 2.2950 -4.1555 P 0 0 -0.1923 2.7906 -2.6467 O 0 0 -1.0968 2.6856 -1.3132 P 0 0 0.7486 2.2686 1.7254 C 0 0 1 0 0 0 -0.1654 1.1599 1.6822 O 0 0 2.0060 1.7259 2.3904 C 0 0 2 0 0 0 0.5888 -0.0593 1.6089 C 0 0 1 0 0 0 2.0214 0.2479 2.0431 C 0 0 1 0 0 0 0.9742 2.7718 0.3012 C 0 0 -0.2210 3.4019 -0.1576 O 0 0 -2.2869 3.7456 -1.5872 O 0 0 -1.5728 1.2988 -0.9904 O 0 0 0.8907 2.6598 -4.9344 O 0 0 -1.7173 2.8689 -4.7783 O 0 0 -2.1588 -0.3614 -5.6570 O 0 0 0.3741 -0.3508 -6.3364 O 0 0 -0.5344 -1.8323 -4.3792 O 0 0 2.9238 -0.0127 0.9732 O 0 0 1.8388 1.8659 3.8015 O 0 0 -0.0443 -4.8955 0.1804 H 0 0 -0.5573 0.1098 4.1924 H 0 0 -2.1708 -5.8682 4.1408 H 0 0 -2.1841 -4.3757 5.0509 H 0 0 0.2705 3.0528 2.3234 H 0 0 2.9098 2.2702 2.0992 H 0 0 0.5393 -0.4129 0.5725 H 0 0 2.3474 -0.3759 2.8822 H 0 0 1.2409 1.9648 -0.3871 H 0 0 1.7682 3.5246 0.2802 H 0 0 -2.0542 4.6690 -1.8218 H 0 0 1.7423 2.3265 -4.5802 H 0 0 -2.4340 0.3494 -6.2744 H 0 0 -1.1454 -1.9694 -3.6244 H 0 0 2.6789 0.5436 0.2162 H 0 0 2.6265 1.4868 4.2272 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 188 > 4.91959 > -10.41384 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.5886 -3.1534 5.4552 N 0 0 -2.6356 -1.9358 4.8653 C 0 0 -1.7044 -4.0772 4.9799 C 0 0 -1.9088 -1.4731 3.8303 N 0 0 -0.8961 -3.6929 3.8987 C 0 0 -1.0535 -2.4101 3.3931 C 0 0 0.0756 -4.3714 3.2028 N 0 0 0.5031 -3.5203 2.2952 C 0 0 -0.1520 -2.3188 2.3670 N 0 0 -1.6184 -5.3335 5.5495 N 0 0 0.2152 0.8028 -6.8458 P 0 0 -0.0331 1.3353 -5.3436 O 0 0 0.6452 2.5498 -4.5257 P 0 0 0.0089 2.4445 -3.0471 O 0 0 0.3017 3.2793 -1.6966 P 0 0 -1.0461 0.7723 0.9782 C 0 0 1 0 0 0 -1.1474 -0.6574 1.0477 O 0 0 -0.0284 1.1698 2.0430 C 0 0 2 0 0 0 0.1081 -1.1801 1.5046 C 0 0 1 0 0 0 0.8679 -0.0470 2.1939 C 0 0 1 0 0 0 -0.6447 1.1640 -0.4419 C 0 0 -0.5972 2.5784 -0.5503 O 0 0 1.8230 2.8827 -1.3156 O 0 0 0.0782 4.7587 -1.8288 O 0 0 2.1720 2.0598 -4.3204 O 0 0 0.5044 3.8961 -5.1742 O 0 0 -0.3293 1.9854 -7.8021 O 0 0 1.6195 0.3613 -7.1389 O 0 0 -0.8943 -0.3596 -7.0242 O 0 0 2.1185 0.1650 1.5472 O 0 0 -0.7349 1.3755 3.2664 O 0 0 -3.3560 -1.2412 5.2837 H 0 0 1.2779 -3.7169 1.5667 H 0 0 -2.2181 -5.5715 6.3277 H 0 0 -0.9619 -6.0166 5.1966 H 0 0 -2.0328 1.1941 1.2026 H 0 0 0.5044 2.0953 1.8045 H 0 0 0.6465 -1.5562 0.6260 H 0 0 1.0942 -0.2712 3.2418 H 0 0 -1.3873 0.7862 -1.1538 H 0 0 0.3120 0.7181 -0.7277 H 0 0 2.0737 1.9377 -1.2454 H 0 0 2.3375 1.1850 -3.9091 H 0 0 0.2366 2.7725 -7.9515 H 0 0 -1.8362 -0.1445 -6.8552 H 0 0 1.9521 0.3872 0.6167 H 0 0 -0.0782 1.6037 3.9465 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 189 > 4.93517 > -10.39826 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1024 -5.5434 3.3680 N 0 0 -1.0842 -5.1556 2.0707 C 0 0 -1.0223 -4.5884 4.3395 C 0 0 -0.9973 -3.9103 1.5652 N 0 0 -0.9256 -3.2534 3.9163 C 0 0 -0.9223 -3.0037 2.5519 C 0 0 -0.8268 -2.0782 4.6212 N 0 0 -0.7651 -1.1337 3.7062 C 0 0 -0.8249 -1.6415 2.4362 N 0 0 -1.0362 -4.9353 5.6776 N 0 0 -0.0630 0.4962 -4.8704 P 0 0 0.8813 1.8029 -4.8478 O 0 0 1.3538 2.7739 -3.6495 P 0 0 -0.0182 3.3482 -3.0255 O 0 0 -0.3401 4.1997 -1.6936 P 0 0 -0.4002 1.4160 1.0834 C 0 0 1 0 0 0 -1.3638 0.3960 1.3917 O 0 0 0.9566 0.7287 0.9658 C 0 0 2 0 0 0 -0.7883 -0.9026 1.1828 C 0 0 1 0 0 0 0.6223 -0.7111 0.6335 C 0 0 1 0 0 0 -0.8538 2.1357 -0.1829 C 0 0 0.0217 3.2198 -0.4590 O 0 0 0.8399 5.3047 -1.6514 O 0 0 -1.7237 4.7821 -1.6514 O 0 0 1.9034 1.7584 -2.5196 O 0 0 2.3386 3.8293 -4.0621 O 0 0 0.8543 -0.6987 -4.2875 O 0 0 -1.3877 0.6574 -4.1830 O 0 0 -0.1768 0.1385 -6.4434 O 0 0 0.6304 -0.9063 -0.7777 O 0 0 1.5863 0.7744 2.2458 O 0 0 -1.1489 -5.9569 1.3424 H 0 0 -0.6778 -0.0754 3.9109 H 0 0 -1.1068 -5.9085 5.9412 H 0 0 -0.9747 -4.2253 6.3946 H 0 0 -0.3970 2.1332 1.9131 H 0 0 1.6225 1.2136 0.2470 H 0 0 -1.4400 -1.4358 0.4812 H 0 0 1.3389 -1.4237 1.0550 H 0 0 -1.8704 2.5205 -0.0411 H 0 0 -0.8884 1.4660 -1.0465 H 0 0 1.7733 5.0053 -1.6829 H 0 0 1.3123 1.0492 -2.1906 H 0 0 0.9578 -0.7926 -3.3170 H 0 0 0.6466 0.0091 -6.9606 H 0 0 -0.1560 -0.4808 -1.1562 H 0 0 2.4357 0.3071 2.1693 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 190 > 4.94643 > -10.387 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2755 -1.5628 5.2736 N 0 0 -2.7847 -0.5035 4.5888 C 0 0 -2.8175 -2.8104 4.9660 C 0 0 -1.8691 -0.4906 3.6021 N 0 0 -1.8568 -2.9059 3.9464 C 0 0 -1.4436 -1.7334 3.3286 C 0 0 -1.2068 -3.9910 3.4098 N 0 0 -0.4138 -3.4914 2.4868 C 0 0 -0.5212 -2.1269 2.3964 N 0 0 -3.2873 -3.9232 5.6385 N 0 0 -0.4867 3.7336 -6.2990 P 0 0 0.0965 2.9949 -4.9888 O 0 0 0.5303 1.4597 -4.7446 P 0 0 0.9195 1.3924 -3.1802 O 0 0 1.3625 0.1513 -2.2471 P 0 0 0.0732 1.0247 1.1843 C 0 0 1 0 0 0 -0.5840 -0.2396 0.9973 O 0 0 1.2185 0.7950 2.1646 C 0 0 2 0 0 0 0.2489 -1.3014 1.4784 C 0 0 1 0 0 0 1.4954 -0.6938 2.1132 C 0 0 1 0 0 0 0.4932 1.5612 -0.1847 C 0 0 1.5177 0.7631 -0.7596 O 0 0 0.0380 -0.7736 -2.1675 O 0 0 2.5820 -0.5777 -2.7339 O 0 0 -0.8688 0.6539 -4.8256 O 0 0 1.5942 0.9555 -5.6755 O 0 0 0.7280 3.7137 -7.3639 O 0 0 -1.7800 3.1770 -6.8190 O 0 0 -0.5659 5.2863 -5.8553 O 0 0 2.6310 -0.9604 1.2956 O 0 0 0.7525 1.1302 3.4717 O 0 0 -3.1837 0.4638 4.8747 H 0 0 0.2571 -4.0628 1.8596 H 0 0 -3.9787 -3.8126 6.3677 H 0 0 -2.9454 -4.8464 5.4085 H 0 0 -0.6738 1.7106 1.6006 H 0 0 2.0879 1.4246 1.9509 H 0 0 0.4954 -1.9346 0.6176 H 0 0 1.7152 -1.1201 3.0977 H 0 0 0.8861 2.5780 -0.0845 H 0 0 -0.3739 1.5974 -0.8524 H 0 0 -0.8097 -0.3789 -1.8727 H 0 0 -1.6088 0.9302 -4.2443 H 0 0 0.9039 2.8901 -7.8666 H 0 0 0.2438 5.7231 -5.5152 H 0 0 2.4634 -0.5911 0.4124 H 0 0 1.4815 0.9617 4.0929 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 191 > 4.95975 > -10.37368 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9876 -2.3665 4.5946 N 0 0 -2.8597 -1.6272 3.4675 C 0 0 -1.9147 -3.0884 5.0302 C 0 0 -1.7840 -1.4876 2.6694 N 0 0 -0.7396 -3.0108 4.2662 C 0 0 -0.7536 -2.2134 3.1304 C 0 0 0.4921 -3.5985 4.4288 N 0 0 1.2129 -3.1681 3.4158 C 0 0 0.5020 -2.3304 2.5973 N 0 0 -1.9958 -3.8577 6.1761 N 0 0 1.7908 2.4420 -4.1997 P 0 0 0.6098 3.5361 -4.2379 O 0 0 -0.8349 3.6316 -3.5284 P 0 0 -1.5703 2.2391 -3.8665 O 0 0 -1.7898 0.8516 -3.0760 P 0 0 -0.0981 -0.5702 -0.3062 C 0 0 1 0 0 0 0.0768 -1.8462 0.3344 O 0 0 1.0630 0.3003 0.1531 C 0 0 2 0 0 0 1.0266 -1.6940 1.4040 C 0 0 1 0 0 0 1.2831 -0.2022 1.5641 C 0 0 1 0 0 0 -0.1596 -0.7734 -1.8133 C 0 0 -0.3365 0.4618 -2.4882 O 0 0 -2.6329 1.2921 -1.7678 O 0 0 -2.4499 -0.2153 -3.9021 O 0 0 -0.4949 3.5419 -1.9514 O 0 0 -1.6211 4.8509 -3.9160 O 0 0 2.9209 3.0266 -5.1956 O 0 0 2.2986 2.0970 -2.8302 O 0 0 1.1909 1.1883 -5.0256 O 0 0 2.5988 0.0628 2.0179 O 0 0 0.7169 1.6717 0.1387 O 0 0 -3.7433 -1.0736 3.1688 H 0 0 2.2458 -3.4273 3.2263 H 0 0 -2.8608 -3.8873 6.6984 H 0 0 -1.1994 -4.3917 6.4963 H 0 0 -1.0478 -0.1423 0.0382 H 0 0 1.9558 0.1571 -0.4669 H 0 0 1.9359 -2.2354 1.1156 H 0 0 0.5881 0.2777 2.2628 H 0 0 -0.9628 -1.4741 -2.0684 H 0 0 0.7678 -1.2304 -2.1764 H 0 0 -2.2755 2.0002 -1.1908 H 0 0 0.0358 2.7851 -1.6230 H 0 0 3.5253 3.7263 -4.8684 H 0 0 0.8633 1.3357 -5.9382 H 0 0 3.2242 -0.3482 1.3973 H 0 0 1.4544 2.1621 0.5402 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 192 > 4.96093 > -10.3725 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1144 -5.2184 4.1361 N 0 0 -2.4220 -4.7652 2.8978 C 0 0 -1.3379 -4.4396 4.9434 C 0 0 -2.0646 -3.6059 2.3117 N 0 0 -0.9088 -3.2080 4.4255 C 0 0 -1.3054 -2.8713 3.1397 C 0 0 -0.1280 -2.2147 4.9659 N 0 0 -0.0475 -1.2942 4.0285 C 0 0 -0.7524 -1.6403 2.9066 N 0 0 -0.9947 -4.8598 6.2145 N 0 0 0.9765 1.1021 -5.9079 P 0 0 0.5333 2.2485 -4.8646 O 0 0 1.4047 3.2390 -3.9362 P 0 0 0.3221 3.9742 -2.9915 O 0 0 -0.8822 3.3905 -2.0884 P 0 0 -0.0879 1.2604 1.1236 C 0 0 1 0 0 0 -0.9354 0.5220 2.0162 O 0 0 0.9777 0.2791 0.6484 C 0 0 2 0 0 0 -0.8697 -0.8728 1.6780 C 0 0 1 0 0 0 0.3112 -1.0802 0.7302 C 0 0 1 0 0 0 -0.9561 1.8522 0.0171 C 0 0 -0.1490 2.5618 -0.9095 O 0 0 -1.4491 4.7065 -1.3379 O 0 0 -1.9180 2.6243 -2.8598 O 0 0 2.1746 2.2349 -2.9302 O 0 0 2.3070 4.1708 -4.6910 O 0 0 1.6846 1.8949 -7.1241 O 0 0 1.8020 -0.0053 -5.3201 O 0 0 -0.4253 0.6126 -6.5485 O 0 0 -0.1510 -1.4956 -0.5505 O 0 0 2.0510 0.3192 1.5897 O 0 0 -3.0390 -5.4263 2.2986 H 0 0 0.5037 -0.3673 4.1098 H 0 0 -1.3262 -5.7536 6.5509 H 0 0 -0.4166 -4.2833 6.8107 H 0 0 0.3678 2.0804 1.6912 H 0 0 1.3837 0.5237 -0.3365 H 0 0 -1.8264 -1.1414 1.2148 H 0 0 0.9950 -1.8610 1.0808 H 0 0 -1.6908 2.5366 0.4568 H 0 0 -1.5255 1.0811 -0.5098 H 0 0 -0.8235 5.2707 -0.8355 H 0 0 1.6472 1.5882 -2.4148 H 0 0 2.6113 2.1973 -7.0158 H 0 0 -1.0152 1.2793 -6.9609 H 0 0 -0.7891 -0.8426 -0.8799 H 0 0 2.7184 -0.3254 1.2989 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 193 > 4.96591 > -10.36752 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1094 -4.3396 3.7422 N 0 0 -3.3755 -3.4270 2.7785 C 0 0 -1.8121 -4.5388 4.1140 C 0 0 -2.5152 -2.6450 2.0990 N 0 0 -0.8342 -3.7708 3.4635 C 0 0 -1.2527 -2.8667 2.4989 C 0 0 0.5319 -3.7390 3.5927 N 0 0 0.9375 -2.8395 2.7214 C 0 0 -0.1061 -2.2574 2.0521 N 0 0 -1.4897 -5.4622 5.0901 N 0 0 0.8147 0.2027 -4.2795 P 0 0 1.2761 1.7368 -4.0876 O 0 0 0.4146 3.0754 -3.8205 P 0 0 -0.1028 2.9254 -2.3022 O 0 0 -1.0244 3.8685 -1.3740 P 0 0 -0.4906 1.0413 1.0494 C 0 0 1 0 0 0 -1.0495 -0.2657 1.2449 O 0 0 0.8206 0.8344 0.3086 C 0 0 2 0 0 0 -0.0306 -1.2570 1.0010 C 0 0 1 0 0 0 1.2827 -0.4867 0.8832 C 0 0 1 0 0 0 -1.4891 1.9105 0.2987 C 0 0 -0.9450 3.2054 0.0979 O 0 0 -0.1488 5.2187 -1.2167 O 0 0 -2.4159 4.0905 -1.8920 O 0 0 1.5402 4.2317 -3.7264 O 0 0 -0.6639 3.3372 -4.8308 O 0 0 2.1850 -0.6085 -4.5509 O 0 0 -0.0270 -0.3548 -3.1688 O 0 0 0.0887 0.1980 -5.7244 O 0 0 2.2035 -1.1344 0.0229 O 0 0 1.7380 1.8772 0.5788 O 0 0 -4.4228 -3.3111 2.5212 H 0 0 1.9716 -2.5795 2.5427 H 0 0 -2.2248 -5.9950 5.5347 H 0 0 -0.5286 -5.6073 5.3682 H 0 0 -0.3002 1.4854 2.0351 H 0 0 0.6781 0.7681 -0.7747 H 0 0 -0.2780 -1.7784 0.0677 H 0 0 1.7740 -0.3267 1.8499 H 0 0 -2.4153 2.0076 0.8753 H 0 0 -1.7634 1.4461 -0.6562 H 0 0 0.7702 5.1498 -0.8811 H 0 0 2.2784 4.1243 -3.0896 H 0 0 2.7507 -0.8521 -3.7875 H 0 0 0.5814 0.5346 -6.5029 H 0 0 1.7752 -1.2639 -0.8405 H 0 0 2.5876 1.6286 0.1765 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 194 > 4.97337 > -10.36006 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2242 -5.3789 2.6459 N 0 0 1.1770 -4.4697 2.3311 C 0 0 -1.0179 -4.9320 2.9915 C 0 0 1.0840 -3.1261 2.3066 N 0 0 -1.2202 -3.5432 2.9953 C 0 0 -0.1511 -2.7302 2.6525 C 0 0 -2.3250 -2.7841 3.2904 N 0 0 -1.9363 -1.5357 3.1328 C 0 0 -0.6284 -1.4458 2.7428 N 0 0 -2.0226 -5.8206 3.3247 N 0 0 -0.1430 0.1374 -5.1119 P 0 0 -0.7243 1.6092 -4.7997 O 0 0 -1.5873 2.1845 -3.5643 P 0 0 -0.5360 2.3463 -2.3525 O 0 0 0.8307 3.1903 -2.2012 P 0 0 0.3362 1.1362 0.6219 C 0 0 1 0 0 0 0.4684 -0.2172 1.0859 O 0 0 0.2638 2.0108 1.8656 C 0 0 2 0 0 0 0.1580 -0.2543 2.4925 C 0 0 1 0 0 0 -0.4702 1.0966 2.8237 C 0 0 1 0 0 0 1.4989 1.4731 -0.3021 C 0 0 1.4128 2.8193 -0.7402 O 0 0 1.8522 2.4831 -3.2362 O 0 0 0.6688 4.6662 -2.4293 O 0 0 -1.9029 3.7081 -4.0039 O 0 0 -2.8067 1.3774 -3.2248 O 0 0 -1.4400 -0.8250 -5.1525 O 0 0 0.7280 0.0520 -6.3314 O 0 0 0.5961 -0.2975 -3.7413 O 0 0 -0.2588 1.4654 4.1741 O 0 0 -0.4597 3.2010 1.6159 O 0 0 2.1447 -4.8802 2.0632 H 0 0 -2.5699 -0.6752 3.2936 H 0 0 -1.8329 -6.8137 3.3214 H 0 0 -2.9382 -5.4887 3.5961 H 0 0 -0.6037 1.2092 0.0604 H 0 0 1.2578 2.2764 2.2447 H 0 0 1.0992 -0.3857 3.0426 H 0 0 -1.5457 1.1407 2.6240 H 0 0 1.5219 0.7821 -1.1509 H 0 0 2.4526 1.3439 0.2213 H 0 0 2.0055 1.5163 -3.1809 H 0 0 -1.1564 4.2979 -4.2425 H 0 0 -1.9888 -0.8477 -5.9650 H 0 0 0.0843 -0.2884 -2.9046 H 0 0 0.6982 1.4624 4.3454 H 0 0 -0.5775 3.6541 2.4683 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 195 > 4.9746 > -10.35883 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8380 -4.6366 -0.2420 N 0 0 0.1537 -3.9335 -0.8373 C 0 0 -1.2937 -4.2245 0.9764 C 0 0 0.7892 -2.8334 -0.3918 N 0 0 -0.6932 -3.0837 1.5313 C 0 0 0.3081 -2.4586 0.8042 C 0 0 -0.9111 -2.4224 2.7145 N 0 0 -0.0594 -1.4183 2.7090 C 0 0 0.6864 -1.3780 1.5623 N 0 0 -2.3062 -4.9085 1.6222 N 0 0 -3.1675 0.9217 0.2468 P 0 0 -3.0835 1.1062 -1.3507 O 0 0 -1.8969 0.9944 -2.4357 P 0 0 -0.9756 2.2941 -2.1764 O 0 0 0.3844 2.8197 -2.8704 P 0 0 1.6680 1.4868 -0.1204 C 0 0 1 0 0 0 1.4675 0.0630 -0.1102 O 0 0 2.4724 1.7977 1.1288 C 0 0 2 0 0 0 1.7371 -0.4393 1.2146 C 0 0 1 0 0 0 1.8971 0.7914 2.1031 C 0 0 1 0 0 0 2.3704 1.8907 -1.4070 C 0 0 1.5085 1.7086 -2.5276 O 0 0 0.1121 2.5880 -4.4484 O 0 0 0.7473 4.2348 -2.5214 O 0 0 -0.9890 -0.2362 -1.9157 O 0 0 -2.3756 0.8516 -3.8518 O 0 0 -1.7912 1.5336 0.8268 O 0 0 -4.4092 1.4835 0.8762 O 0 0 -2.9940 -0.6708 0.4616 O 0 0 2.7718 0.5528 3.1907 O 0 0 2.2566 3.1296 1.5545 O 0 0 0.4776 -4.3073 -1.8024 H 0 0 0.0495 -0.7021 3.5116 H 0 0 -2.7168 -5.7225 1.1854 H 0 0 -2.6445 -4.5991 2.5233 H 0 0 0.6805 1.9579 -0.0757 H 0 0 3.5483 1.6447 0.9798 H 0 0 2.6647 -1.0244 1.1738 H 0 0 0.9464 1.1607 2.5041 H 0 0 3.2478 1.2584 -1.5793 H 0 0 2.7047 2.9324 -1.3726 H 0 0 -0.1375 1.6922 -4.7604 H 0 0 -0.6009 -0.1925 -1.0163 H 0 0 -1.7108 2.5055 0.9313 H 0 0 -2.2194 -1.1226 0.0665 H 0 0 3.6246 0.2490 2.8359 H 0 0 2.6860 3.2303 2.4212 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 196 > 5.01852 > -10.31491 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0897 -5.4051 4.0238 N 0 0 0.7512 -4.9454 3.0673 C 0 0 -1.1655 -4.6418 4.3731 C 0 0 0.6848 -3.7948 2.3704 N 0 0 -1.3229 -3.4158 3.7081 C 0 0 -0.3846 -3.0755 2.7449 C 0 0 -2.2705 -2.4273 3.8280 N 0 0 -1.9143 -1.5035 2.9605 C 0 0 -0.7851 -1.8542 2.2703 N 0 0 -2.0527 -5.0706 5.3427 N 0 0 1.2422 0.5205 -4.5902 P 0 0 0.2863 1.6920 -5.1545 O 0 0 -0.8986 2.5152 -4.4302 P 0 0 -0.1535 3.3798 -3.2898 O 0 0 -0.7154 4.1036 -1.9618 P 0 0 -0.5308 1.1204 0.5920 C 0 0 1 0 0 0 -1.0541 -0.2180 0.5875 O 0 0 0.9631 0.9852 0.8458 C 0 0 2 0 0 0 -0.1061 -1.0817 1.2440 C 0 0 1 0 0 0 0.9974 -0.1899 1.7991 C 0 0 1 0 0 0 -0.8745 1.8044 -0.7224 C 0 0 -0.3319 3.1143 -0.7430 O 0 0 0.3074 5.3401 -1.7586 O 0 0 -2.1603 4.5073 -2.0245 O 0 0 -1.3136 3.6254 -5.5295 O 0 0 -2.0372 1.6673 -3.9438 O 0 0 2.0648 0.0021 -5.8800 O 0 0 2.0990 0.9106 -3.4205 O 0 0 0.2223 -0.6966 -4.2860 O 0 0 2.2580 -0.8363 1.7872 O 0 0 1.4975 2.1544 1.4371 O 0 0 1.5897 -5.5920 2.8320 H 0 0 -2.4355 -0.5703 2.7946 H 0 0 -1.9040 -5.9604 5.7982 H 0 0 -2.8529 -4.5062 5.5939 H 0 0 -1.0021 1.6730 1.4154 H 0 0 1.5192 0.7724 -0.0752 H 0 0 0.2642 -1.7919 0.4953 H 0 0 0.7988 0.1345 2.8277 H 0 0 -1.9617 1.8526 -0.8488 H 0 0 -0.4750 1.2309 -1.5660 H 0 0 1.2702 5.1571 -1.7165 H 0 0 -0.6178 4.2142 -5.8914 H 0 0 2.8377 0.5203 -6.1897 H 0 0 -0.3641 -1.0142 -5.0055 H 0 0 2.4428 -1.1246 0.8772 H 0 0 2.4170 1.9596 1.6869 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 197 > 5.05654 > -10.27689 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4078 -3.2547 4.8969 N 0 0 -1.4145 -1.9180 4.6834 C 0 0 -1.1461 -4.0844 3.8461 C 0 0 -1.1922 -1.2480 3.5373 N 0 0 -0.8994 -3.4828 2.6019 C 0 0 -0.9396 -2.0972 2.5298 C 0 0 -0.6084 -4.0231 1.3723 N 0 0 -0.4728 -2.9902 0.5690 C 0 0 -0.6678 -1.8003 1.2215 N 0 0 -1.1274 -5.4565 4.0143 N 0 0 2.1938 0.1666 -4.1033 P 0 0 1.4676 1.4933 -4.6637 O 0 0 0.5047 2.5785 -3.9577 P 0 0 -0.6408 1.6978 -3.2435 O 0 0 -1.7359 2.0348 -2.1096 P 0 0 -1.0987 1.6183 1.4826 C 0 0 1 0 0 0 -1.6257 0.3388 1.0957 O 0 0 0.4055 1.4412 1.6592 C 0 0 2 0 0 0 -0.5696 -0.4915 0.5965 C 0 0 1 0 0 0 0.7620 0.2063 0.8553 C 0 0 1 0 0 0 -1.5029 2.6555 0.4332 C 0 0 -0.8576 2.4063 -0.8061 O 0 0 -2.3548 3.4533 -2.5782 O 0 0 -2.7545 0.9507 -1.9043 O 0 0 1.3920 3.1469 -2.7326 O 0 0 -0.0149 3.6402 -4.8830 O 0 0 3.3832 0.6991 -3.1491 O 0 0 1.2792 -0.8323 -3.4558 O 0 0 2.9852 -0.4087 -5.3907 O 0 0 1.3606 0.5763 -0.3831 O 0 0 0.6558 1.1779 3.0397 O 0 0 -1.6279 -1.3067 5.5536 H 0 0 -0.2344 -3.0419 -0.4849 H 0 0 -1.3106 -5.8518 4.9266 H 0 0 -0.9326 -6.0682 3.2333 H 0 0 -1.5823 1.8873 2.4289 H 0 0 0.9699 2.3380 1.3849 H 0 0 -0.7506 -0.6401 -0.4747 H 0 0 1.4830 -0.4397 1.3674 H 0 0 -1.2092 3.6572 0.7624 H 0 0 -2.5894 2.6484 0.2930 H 0 0 -1.7460 4.2042 -2.7442 H 0 0 1.7685 2.5196 -2.0810 H 0 0 3.1817 0.9265 -2.2169 H 0 0 3.6138 0.1791 -5.8613 H 0 0 0.7192 1.1133 -0.8773 H 0 0 1.6143 1.0489 3.1423 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 198 > 5.06297 > -10.27046 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9163 -4.2766 5.2216 N 0 0 1.4238 -3.5868 4.1732 C 0 0 -0.4019 -4.1156 5.5337 C 0 0 0.7979 -2.7232 3.3508 N 0 0 -1.1466 -3.2346 4.7342 C 0 0 -0.4936 -2.5929 3.6912 C 0 0 -2.4684 -2.8615 4.7805 N 0 0 -2.6184 -2.0125 3.7866 C 0 0 -1.4498 -1.8125 3.0989 N 0 0 -0.9667 -4.7980 6.5946 N 0 0 -0.5071 1.9972 -6.0742 P 0 0 -0.0752 3.3838 -5.3733 O 0 0 1.1986 3.7906 -4.4704 P 0 0 1.1289 2.8173 -3.1844 O 0 0 0.1281 2.8159 -1.9167 P 0 0 0.4968 0.0401 0.8441 C 0 0 1 0 0 0 -0.1227 -0.1426 2.1258 O 0 0 0.1361 -1.1976 0.0287 C 0 0 2 0 0 0 -1.3042 -0.9374 1.9494 C 0 0 1 0 0 0 -1.1765 -1.6816 0.6204 C 0 0 1 0 0 0 -0.0041 1.3509 0.2421 C 0 0 0.6351 1.5807 -1.0049 O 0 0 0.5825 4.1265 -1.0844 O 0 0 -1.3292 2.7838 -2.2770 O 0 0 2.4607 3.2224 -5.3059 O 0 0 1.2853 5.2525 -4.1406 O 0 0 -1.9921 2.2725 -6.6478 O 0 0 0.4615 1.4733 -7.0943 O 0 0 -0.7695 0.9915 -4.8360 O 0 0 -2.2672 -1.3472 -0.2316 O 0 0 1.1398 -2.1841 0.2679 O 0 0 2.4761 -3.7532 3.9696 H 0 0 -3.5417 -1.5164 3.5200 H 0 0 -0.3963 -5.4241 7.1464 H 0 0 -1.9437 -4.6772 6.8246 H 0 0 1.5804 0.1062 0.9970 H 0 0 0.1027 -1.0086 -1.0485 H 0 0 -2.1627 -0.2545 1.9527 H 0 0 -1.2020 -2.7694 0.7455 H 0 0 0.2269 2.1810 0.9192 H 0 0 -1.0901 1.3464 0.1084 H 0 0 1.5249 4.2216 -0.8298 H 0 0 2.4751 2.2747 -5.5584 H 0 0 -2.0905 2.7555 -7.4957 H 0 0 -1.4066 1.2558 -4.1386 H 0 0 -2.2542 -0.3890 -0.3894 H 0 0 0.8917 -2.9789 -0.2345 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 199 > 5.12925 > -10.20418 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.5118 -3.7160 1.8286 N 0 0 -2.3930 -2.4579 1.3439 C 0 0 -1.4830 -4.2367 2.5579 C 0 0 -1.3649 -1.5992 1.4769 N 0 0 -0.3594 -3.4189 2.7551 C 0 0 -0.3743 -2.1490 2.1961 C 0 0 0.8183 -3.6365 3.4294 N 0 0 1.5065 -2.5245 3.2833 C 0 0 0.8304 -1.5947 2.5377 N 0 0 -1.5578 -5.5166 3.0739 N 0 0 -0.0501 -0.8036 -4.1908 P 0 0 -0.4643 0.6863 -3.7360 O 0 0 -1.7547 1.2289 -2.9342 P 0 0 -1.5122 2.8108 -2.7725 O 0 0 -0.3449 3.7416 -2.1655 P 0 0 0.3603 1.2401 0.7203 C 0 0 1 0 0 0 1.0558 -0.0134 0.8106 O 0 0 0.6849 1.9866 2.0041 C 0 0 2 0 0 0 1.3348 -0.2766 2.1981 C 0 0 1 0 0 0 0.7029 0.8507 3.0071 C 0 0 1 0 0 0 0.7749 1.9602 -0.5523 C 0 0 0.0121 3.1444 -0.7073 O 0 0 0.9405 3.4193 -3.0935 O 0 0 -0.7135 5.1986 -2.1417 O 0 0 -2.9398 1.1468 -4.0316 O 0 0 -2.0549 0.5012 -1.6566 O 0 0 1.3020 -0.6097 -5.0530 O 0 0 0.0856 -1.7776 -3.0557 O 0 0 -1.1502 -1.2275 -5.2948 O 0 0 1.4723 1.1729 4.1526 O 0 0 -0.3096 2.9439 2.3129 O 0 0 -3.2400 -2.0945 0.7720 H 0 0 2.4912 -2.3383 3.6903 H 0 0 -2.3853 -6.0744 2.9122 H 0 0 -0.7949 -5.9001 3.6154 H 0 0 -0.7170 1.0368 0.6761 H 0 0 1.6568 2.4915 1.9528 H 0 0 2.4250 -0.3036 2.3135 H 0 0 -0.3115 0.6122 3.3476 H 0 0 0.6446 1.2944 -1.4088 H 0 0 1.8373 2.2259 -0.5217 H 0 0 1.2214 2.4893 -3.2260 H 0 0 -2.8184 1.5984 -4.8936 H 0 0 1.2930 0.0034 -5.8184 H 0 0 -1.2882 -0.6486 -6.0744 H 0 0 2.3714 1.4018 3.8620 H 0 0 -0.1082 3.2979 3.1960 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 200 > 5.13881 > -10.19462 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1665 -3.0627 4.5706 N 0 0 -1.7716 -1.7681 4.5480 C 0 0 -1.8511 -3.8626 3.5113 C 0 0 -1.0828 -1.1152 3.5932 N 0 0 -1.1281 -3.2772 2.4604 C 0 0 -0.7923 -1.9353 2.5717 C 0 0 -0.6599 -3.7963 1.2771 N 0 0 -0.0530 -2.7932 0.6803 C 0 0 -0.1097 -1.6426 1.4220 N 0 0 -2.2352 -5.1900 3.4890 N 0 0 0.6350 -0.3880 -5.0151 P 0 0 0.2537 0.7550 -3.9449 O 0 0 -0.1135 2.3152 -4.1257 P 0 0 -0.2236 2.8758 -2.6168 O 0 0 -1.3255 2.5953 -1.4699 P 0 0 0.1689 1.8540 1.6556 C 0 0 1 0 0 0 -0.5139 0.6569 1.2460 O 0 0 1.4020 1.3693 2.4077 C 0 0 2 0 0 0 0.4630 -0.3699 1.0247 C 0 0 1 0 0 0 1.7228 0.0139 1.7997 C 0 0 1 0 0 0 0.5032 2.6822 0.4156 C 0 0 -0.6976 3.2336 -0.1228 O 0 0 -2.5206 3.6179 -1.8457 O 0 0 -1.7576 1.1619 -1.3592 O 0 0 1.2599 2.9724 -4.6684 O 0 0 -1.3150 2.5841 -4.9837 O 0 0 0.9552 -1.6952 -4.1211 O 0 0 -0.3820 -0.6079 -6.0967 O 0 0 2.0919 0.0586 -5.5554 O 0 0 2.8307 0.1081 0.9103 O 0 0 1.0322 1.1867 3.7739 O 0 0 -2.0480 -1.1805 5.4167 H 0 0 0.4398 -2.8413 -0.2813 H 0 0 -2.7571 -5.5717 4.2661 H 0 0 -2.0038 -5.7816 2.7027 H 0 0 -0.5205 2.4105 2.3010 H 0 0 2.2275 2.0866 2.3759 H 0 0 0.6484 -0.4225 -0.0552 H 0 0 1.9927 -0.7307 2.5562 H 0 0 1.0044 2.0896 -0.3555 H 0 0 1.1521 3.5228 0.6798 H 0 0 -2.3128 4.5705 -1.9521 H 0 0 2.0850 2.8401 -4.1551 H 0 0 0.2074 -2.2271 -3.7750 H 0 0 2.8103 0.2154 -4.9063 H 0 0 2.6412 0.7957 0.2511 H 0 0 1.8143 0.8516 4.2445 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 201 > 5.27315 > -10.06028 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1931 -5.5564 4.6432 N 0 0 -1.3431 -5.3317 3.3163 C 0 0 -0.8640 -4.5081 5.4526 C 0 0 -1.2126 -4.1755 2.6380 N 0 0 -0.7031 -3.2546 4.8421 C 0 0 -0.8915 -3.1729 3.4703 C 0 0 -0.3743 -2.0237 5.3581 N 0 0 -0.3580 -1.2113 4.3226 C 0 0 -0.6744 -1.8577 3.1577 N 0 0 -0.6976 -4.6887 6.8128 N 0 0 1.2977 1.7077 -5.9099 P 0 0 0.2209 2.8871 -5.6904 O 0 0 0.1037 4.0613 -4.5910 P 0 0 0.0577 3.2978 -3.1703 O 0 0 -1.0622 2.3321 -2.5232 P 0 0 -0.5101 0.9353 1.1134 C 0 0 1 0 0 0 -1.2826 0.0442 1.9299 O 0 0 0.8740 0.3062 0.9939 C 0 0 2 0 0 0 -0.7358 -1.2796 1.8262 C 0 0 1 0 0 0 0.6331 -1.1821 1.1546 C 0 0 1 0 0 0 -1.2396 1.1274 -0.2131 C 0 0 -0.4870 1.9879 -1.0529 O 0 0 -2.2966 3.3355 -2.2311 O 0 0 -1.4152 1.1406 -3.3659 O 0 0 1.5651 4.7520 -4.5955 O 0 0 -1.0314 5.0169 -4.8185 O 0 0 2.5942 2.4321 -6.5453 O 0 0 1.5844 0.8712 -4.6971 O 0 0 0.6964 0.8728 -7.1576 O 0 0 0.6062 -1.8306 -0.1123 O 0 0 1.6546 0.7649 2.0983 O 0 0 -1.6031 -6.2006 2.7215 H 0 0 -0.1248 -0.1558 4.3601 H 0 0 -0.8212 -5.6084 7.2134 H 0 0 -0.4539 -3.9111 7.4111 H 0 0 -0.4524 1.9015 1.6285 H 0 0 1.3963 0.5820 0.0731 H 0 0 -1.4424 -1.8793 1.2408 H 0 0 1.4200 -1.6739 1.7368 H 0 0 -2.2245 1.5722 -0.0299 H 0 0 -1.4174 0.1761 -0.7228 H 0 0 -2.1323 4.1471 -1.7052 H 0 0 2.3527 4.1970 -4.4136 H 0 0 3.2235 2.8921 -5.9505 H 0 0 0.4955 1.3480 -7.9917 H 0 0 -0.0966 -1.4342 -0.6517 H 0 0 2.5305 0.3481 2.0280 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 202 > 5.35662 > -9.97681 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1951 -5.3719 4.0232 N 0 0 -2.3317 -4.8706 2.7727 C 0 0 -1.5747 -4.6103 4.9705 C 0 0 -1.9313 -3.6763 2.2957 N 0 0 -1.1176 -3.3438 4.5743 C 0 0 -1.3304 -2.9602 3.2586 C 0 0 -0.4621 -2.3530 5.2654 N 0 0 -0.2765 -1.3888 4.3888 C 0 0 -0.7921 -1.7049 3.1605 N 0 0 -1.4093 -5.0794 6.2601 N 0 0 1.2384 2.5695 -6.5118 P 0 0 0.9520 2.3220 -4.9445 O 0 0 -0.0355 1.2946 -4.1884 P 0 0 0.0993 1.6668 -2.6246 O 0 0 -0.0412 3.0664 -1.8328 P 0 0 0.0337 1.2925 1.6431 C 0 0 1 0 0 0 -0.9296 0.4864 2.3364 O 0 0 1.1938 0.3640 1.2988 C 0 0 2 0 0 0 -0.7534 -0.8883 1.9587 C 0 0 1 0 0 0 0.5647 -1.0115 1.1954 C 0 0 1 0 0 0 -0.6498 1.9283 0.4362 C 0 0 0.2878 2.7056 -0.2922 O 0 0 1.2644 3.8977 -2.3016 O 0 0 -1.3416 3.7851 -2.0493 O 0 0 -1.5122 1.8229 -4.5817 O 0 0 0.2082 -0.1525 -4.5037 O 0 0 2.2433 3.8338 -6.5512 O 0 0 1.7256 1.3663 -7.2653 O 0 0 -0.1497 3.1832 -7.0691 O 0 0 0.3165 -1.3529 -0.1640 O 0 0 2.0979 0.3722 2.4043 O 0 0 -2.8315 -5.5194 2.0614 H 0 0 0.2217 -0.4504 4.5903 H 0 0 -1.7526 -5.9980 6.5057 H 0 0 -0.9479 -4.5138 6.9597 H 0 0 0.3630 2.0869 2.3235 H 0 0 1.7471 0.6741 0.4074 H 0 0 -1.6162 -1.1706 1.3443 H 0 0 1.2093 -1.7997 1.5991 H 0 0 -1.4614 2.5837 0.7720 H 0 0 -1.1098 1.1772 -0.2130 H 0 0 2.1502 3.4920 -2.1881 H 0 0 -1.7434 2.7594 -4.4033 H 0 0 3.1970 3.6869 -6.3761 H 0 0 -0.5227 3.9805 -6.6365 H 0 0 -0.2751 -0.6881 -0.5510 H 0 0 2.8244 -0.2378 2.1899 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 203 > 5.38484 > -9.94859 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0866 -4.2137 4.8867 N 0 0 -3.3542 -3.7773 3.6336 C 0 0 -1.8030 -4.1444 5.3431 C 0 0 -2.5081 -3.2561 2.7247 N 0 0 -0.8401 -3.6170 4.4688 C 0 0 -1.2591 -3.1997 3.2142 C 0 0 0.5117 -3.4280 4.6120 N 0 0 0.9091 -2.9149 3.4671 C 0 0 -0.1299 -2.7230 2.5952 N 0 0 -1.4788 -4.5817 6.6136 N 0 0 2.5700 3.3995 -4.1139 P 0 0 1.1236 3.5141 -4.8182 O 0 0 -0.2814 4.1261 -4.3135 P 0 0 -0.6363 3.3067 -2.9697 O 0 0 -1.1345 1.7856 -2.7592 P 0 0 -0.6842 -0.1055 0.4229 C 0 0 1 0 0 0 -1.1655 -1.3160 1.0235 O 0 0 0.6798 -0.4433 -0.1552 C 0 0 2 0 0 0 -0.0528 -2.2100 1.2371 C 0 0 1 0 0 0 1.2019 -1.4127 0.8830 C 0 0 1 0 0 0 -1.6850 0.3884 -0.6108 C 0 0 -1.2411 1.6208 -1.1559 O 0 0 -2.6761 1.8265 -3.2468 O 0 0 -0.2907 0.7547 -3.4519 O 0 0 0.1134 5.5950 -3.7651 O 0 0 -1.3685 4.1260 -5.3486 O 0 0 3.4623 2.5368 -5.1482 O 0 0 3.1849 4.7085 -3.7117 O 0 0 2.3347 2.3764 -2.8852 O 0 0 2.2260 -2.2390 0.3580 O 0 0 1.4974 0.7063 -0.2589 O 0 0 -4.3898 -3.8584 3.3216 H 0 0 1.9339 -2.6677 3.2270 H 0 0 -2.2019 -4.9557 7.2128 H 0 0 -0.5268 -4.5309 6.9500 H 0 0 -0.5815 0.6526 1.2106 H 0 0 0.6069 -0.9150 -1.1423 H 0 0 -0.1820 -3.0777 0.5784 H 0 0 1.6149 -0.8631 1.7368 H 0 0 -2.6623 0.5500 -0.1436 H 0 0 -1.8355 -0.3609 -1.3969 H 0 0 -3.2811 2.4867 -2.8467 H 0 0 0.8131 5.6737 -3.0822 H 0 0 3.8549 2.9877 -5.9257 H 0 0 1.9529 1.4920 -3.0705 H 0 0 1.8693 -2.7151 -0.4111 H 0 0 2.3845 0.4096 -0.5249 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 204 > 5.41075 > -9.92268 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5062 -3.4390 4.4770 N 0 0 -1.2913 -2.1026 4.4479 C 0 0 -1.3011 -4.1601 3.3369 C 0 0 -0.8871 -1.3371 3.4165 N 0 0 -0.8757 -3.4537 2.2008 C 0 0 -0.6970 -2.0825 2.3172 C 0 0 -0.5837 -3.8731 0.9248 N 0 0 -0.2338 -2.7819 0.2782 C 0 0 -0.2883 -1.6702 1.0777 N 0 0 -1.5071 -5.5268 3.3163 N 0 0 -1.6628 0.4230 -3.5950 P 0 0 -0.4362 1.2080 -4.2856 O 0 0 1.1174 1.3841 -3.8878 P 0 0 1.1755 2.7812 -3.0845 O 0 0 0.2241 3.4815 -1.9892 P 0 0 -0.4220 1.7906 1.5319 C 0 0 1 0 0 0 -1.0016 0.5590 1.0743 O 0 0 1.0043 1.4651 1.9571 C 0 0 2 0 0 0 0.0442 -0.3233 0.6493 C 0 0 1 0 0 0 1.3661 0.1947 1.2111 C 0 0 1 0 0 0 -0.5370 2.8375 0.4228 C 0 0 0.2422 2.4876 -0.7137 O 0 0 1.1072 4.7458 -1.4988 O 0 0 -1.1398 3.8488 -2.4990 O 0 0 1.3579 0.2758 -2.7375 O 0 0 2.0768 1.3011 -5.0391 O 0 0 -1.2833 -1.1423 -3.7279 O 0 0 -1.9809 0.8518 -2.1922 O 0 0 -2.8953 0.5996 -4.6247 O 0 0 2.2681 0.4848 0.1485 O 0 0 0.9879 1.1845 3.3571 O 0 0 -1.4691 -1.5800 5.3815 H 0 0 0.0660 -2.7367 -0.7601 H 0 0 -1.8146 -5.9993 4.1555 H 0 0 -1.3546 -6.0584 2.4699 H 0 0 -1.0250 2.1290 2.3824 H 0 0 1.6934 2.2998 1.7944 H 0 0 0.0415 -0.3294 -0.4460 H 0 0 1.8669 -0.5401 1.8504 H 0 0 -0.2000 3.8114 0.7924 H 0 0 -1.5814 2.9228 0.1043 H 0 0 2.0168 4.5860 -1.1684 H 0 0 1.5009 -0.6583 -3.0000 H 0 0 -1.0920 -1.5100 -4.6168 H 0 0 -2.7799 0.3149 -5.5561 H 0 0 1.8521 1.1464 -0.4302 H 0 0 1.8978 0.9633 3.6197 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 205 > 5.44654 > -9.88689 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1446 -3.6313 0.9223 N 0 0 -1.8025 -2.3992 0.4783 C 0 0 -1.4979 -4.1378 2.0117 C 0 0 -0.8761 -1.5551 0.9698 N 0 0 -0.5101 -3.3331 2.6012 C 0 0 -0.2619 -2.0901 2.0365 C 0 0 0.3055 -3.5421 3.6875 N 0 0 1.0352 -2.4514 3.7822 C 0 0 0.7343 -1.5435 2.8009 N 0 0 -1.8122 -5.3913 2.5021 N 0 0 -2.4053 0.1849 -4.5305 P 0 0 -1.2518 1.1764 -3.9963 O 0 0 0.3124 0.9281 -3.6872 P 0 0 0.8162 2.3026 -3.0071 O 0 0 0.2889 3.1266 -1.7228 P 0 0 1.1143 1.2070 0.8416 C 0 0 1 0 0 0 1.6822 -0.0480 1.2511 O 0 0 0.9206 2.0094 2.1180 C 0 0 2 0 0 0 1.3741 -0.2500 2.6429 C 0 0 1 0 0 0 0.5071 0.9222 3.0892 C 0 0 1 0 0 0 2.0232 1.8659 -0.1845 C 0 0 1.4988 3.0983 -0.6506 O 0 0 0.3162 4.6589 -2.2441 O 0 0 -1.0501 2.6940 -1.1993 O 0 0 0.2930 -0.1335 -2.4683 O 0 0 1.1176 0.4904 -4.8758 O 0 0 -3.7559 1.0703 -4.4947 O 0 0 -2.1219 -0.4633 -5.8542 O 0 0 -2.6158 -0.8577 -3.3127 O 0 0 0.7695 1.2902 4.4324 O 0 0 -0.0881 2.9893 1.9669 O 0 0 -2.3488 -2.0466 -0.3897 H 0 0 1.7908 -2.2657 4.5335 H 0 0 -2.5289 -5.9408 2.0482 H 0 0 -1.3296 -5.7653 3.3078 H 0 0 0.1408 1.0023 0.3835 H 0 0 1.8459 2.5025 2.4386 H 0 0 2.3259 -0.2871 3.1864 H 0 0 -0.5658 0.7122 3.0088 H 0 0 2.2067 1.1940 -1.0292 H 0 0 3.0074 2.0636 0.2552 H 0 0 1.1527 5.0190 -2.6081 H 0 0 -0.2487 0.0650 -1.6756 H 0 0 -3.9241 1.7075 -5.2210 H 0 0 -2.8194 -0.5063 -2.4200 H 0 0 1.7164 1.4957 4.5124 H 0 0 -0.2472 3.3806 2.8428 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 206 > 5.44865 > -9.88478 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4797 -2.5972 4.6621 N 0 0 -2.0427 -1.3416 4.4061 C 0 0 -2.1456 -3.5955 3.7946 C 0 0 -1.2935 -0.9052 3.3764 N 0 0 -1.3604 -3.2444 2.6852 C 0 0 -0.9887 -1.9147 2.5464 C 0 0 -0.8618 -3.9972 1.6490 N 0 0 -0.2040 -3.1447 0.8927 C 0 0 -0.2602 -1.8676 1.3883 N 0 0 -2.5716 -4.8929 4.0096 N 0 0 1.3112 0.0120 -4.4830 P 0 0 0.3888 1.2532 -4.9397 O 0 0 -0.2678 2.4764 -4.1180 P 0 0 -1.0253 1.7729 -2.8814 O 0 0 -1.7278 2.3446 -1.5478 P 0 0 0.2705 1.5930 1.1165 C 0 0 1 0 0 0 -0.5244 0.4135 0.9010 O 0 0 1.5148 1.0973 1.8434 C 0 0 2 0 0 0 0.3533 -0.7123 0.7586 C 0 0 1 0 0 0 1.7038 -0.3292 1.3607 C 0 0 1 0 0 0 0.5701 2.2309 -0.2399 C 0 0 -0.5428 3.0112 -0.6739 O 0 0 -2.5569 3.6289 -2.0793 O 0 0 -2.5779 1.3441 -0.8195 O 0 0 1.0006 3.2145 -3.4425 O 0 0 -1.1337 3.3801 -4.9469 O 0 0 2.7586 0.6500 -4.1568 O 0 0 0.7417 -0.8296 -3.3781 O 0 0 1.5687 -0.8001 -5.8572 O 0 0 2.7175 -0.3909 0.3624 O 0 0 1.2240 1.0774 3.2406 O 0 0 -2.3371 -0.5879 5.1279 H 0 0 0.3250 -3.3921 -0.0182 H 0 0 -3.1425 -5.1053 4.8166 H 0 0 -2.3246 -5.6296 3.3627 H 0 0 -0.3233 2.2764 1.7335 H 0 0 2.3832 1.7454 1.6908 H 0 0 0.4297 -0.9348 -0.3126 H 0 0 2.0126 -1.0058 2.1645 H 0 0 0.8063 1.4885 -1.0077 H 0 0 1.4136 2.9223 -0.1589 H 0 0 -2.0800 4.3298 -2.5728 H 0 0 1.6198 2.6927 -2.8910 H 0 0 2.9203 1.0315 -3.2684 H 0 0 1.9486 -0.3216 -6.6243 H 0 0 2.4902 0.2313 -0.3482 H 0 0 2.0156 0.7441 3.6966 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 207 > 5.46025 > -9.87318 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6115 -2.9057 3.2381 N 0 0 -2.3246 -1.5995 3.4486 C 0 0 -1.9270 -3.5788 2.2685 C 0 0 -1.4237 -0.8234 2.8170 N 0 0 -0.9611 -2.8578 1.5494 C 0 0 -0.7741 -1.5215 1.8732 C 0 0 -0.1161 -3.2317 0.5319 N 0 0 0.5707 -2.1476 0.2423 C 0 0 0.2068 -1.0838 1.0253 N 0 0 -2.1844 -4.9132 2.0165 N 0 0 1.1936 -1.3355 -3.9752 P 0 0 0.8037 -0.0197 -3.1293 O 0 0 -0.6030 0.7285 -2.8796 P 0 0 -0.2228 1.9872 -1.9476 O 0 0 -1.1305 3.1464 -1.2884 P 0 0 0.1398 2.4035 1.5461 C 0 0 1 0 0 0 -0.3000 1.1962 0.8988 O 0 0 1.0911 1.9247 2.6372 C 0 0 2 0 0 0 0.7743 0.2473 0.9331 C 0 0 1 0 0 0 1.6809 0.6294 2.1017 C 0 0 1 0 0 0 0.8121 3.3127 0.5131 C 0 0 -0.1410 3.9769 -0.3164 O 0 0 -1.3818 4.1682 -2.5169 O 0 0 -2.3927 2.6634 -0.6338 O 0 0 -0.9434 1.4021 -4.3086 O 0 0 -1.6875 -0.1496 -2.3265 O 0 0 0.6155 -1.0708 -5.4602 O 0 0 2.6496 -1.6981 -3.9334 O 0 0 0.2142 -2.4816 -3.3908 O 0 0 3.0101 0.8367 1.6356 O 0 0 0.3094 1.6323 3.7951 O 0 0 -2.8983 -1.1148 4.2312 H 0 0 1.3357 -2.0744 -0.5189 H 0 0 -2.8885 -5.3973 2.5566 H 0 0 -1.6757 -5.4099 1.2977 H 0 0 -0.7495 2.8949 1.9559 H 0 0 1.8334 2.6794 2.9147 H 0 0 1.3017 0.3064 -0.0268 H 0 0 1.7341 -0.1533 2.8659 H 0 0 1.5027 2.7696 -0.1383 H 0 0 1.3770 4.1010 1.0206 H 0 0 -0.6069 4.5341 -2.9937 H 0 0 -0.2800 1.9931 -4.7239 H 0 0 1.1301 -0.5064 -6.0756 H 0 0 -0.7538 -2.3234 -3.3908 H 0 0 3.0008 1.5627 0.9900 H 0 0 0.9166 1.3074 4.4816 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 208 > 5.46472 > -9.86871 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4064 -5.2778 3.5307 N 0 0 -2.7073 -4.6315 2.3796 C 0 0 -1.6139 -4.6497 4.4469 C 0 0 -2.3278 -3.4025 1.9797 N 0 0 -1.1627 -3.3602 4.1255 C 0 0 -1.5540 -2.8206 2.9092 C 0 0 -0.3634 -2.4769 4.8105 N 0 0 -0.2658 -1.4242 4.0264 C 0 0 -0.9754 -1.5796 2.8657 N 0 0 -1.2753 -5.2692 5.6351 N 0 0 2.0543 2.2261 -6.0351 P 0 0 1.4880 2.1865 -4.5263 O 0 0 0.2475 1.4060 -3.8534 P 0 0 0.2290 1.9070 -2.3209 O 0 0 0.1301 3.3746 -1.6579 P 0 0 0.0272 1.4294 1.6038 C 0 0 1 0 0 0 -1.0000 0.6987 2.2911 O 0 0 0.9224 0.3944 0.9288 C 0 0 2 0 0 0 -1.0805 -0.6351 1.7639 C 0 0 1 0 0 0 0.0251 -0.8087 0.7252 C 0 0 1 0 0 0 -0.6436 2.4128 0.6484 C 0 0 0.3444 3.1307 -0.0746 O 0 0 1.5090 4.0889 -2.1086 O 0 0 -1.1087 4.1436 -2.0156 O 0 0 -1.0528 2.1131 -4.5038 O 0 0 0.2865 -0.0859 -4.0144 O 0 0 0.7888 2.6333 -6.9528 O 0 0 3.2628 3.0951 -6.2286 O 0 0 2.2978 0.6703 -6.4022 O 0 0 -0.5264 -0.8071 -0.5871 O 0 0 1.9573 0.0459 1.8484 O 0 0 -3.3382 -5.1789 1.6875 H 0 0 0.3030 -0.5319 4.2500 H 0 0 -1.6199 -6.1994 5.8302 H 0 0 -0.6852 -4.8021 6.3102 H 0 0 0.5931 1.9974 2.3518 H 0 0 1.3960 0.7616 0.0144 H 0 0 -2.0808 -0.7549 1.3320 H 0 0 0.5594 -1.7581 0.8367 H 0 0 -1.2425 3.1326 1.2177 H 0 0 -1.3402 1.9108 -0.0298 H 0 0 2.3602 3.6458 -1.9058 H 0 0 -1.1477 3.0868 -4.4338 H 0 0 0.5285 3.5771 -7.0087 H 0 0 1.5508 0.0406 -6.3157 H 0 0 -1.0970 -0.0285 -0.6870 H 0 0 2.5083 -0.6325 1.4217 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 209 > 5.48299 > -9.85044 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8928 -3.2961 0.8709 N 0 0 -2.7453 -2.0992 0.2557 C 0 0 -1.9280 -3.7072 1.7441 C 0 0 -1.7438 -1.2071 0.3784 N 0 0 -0.8375 -2.8466 1.9435 C 0 0 -0.8196 -1.6493 1.2456 C 0 0 0.2804 -2.9583 2.7330 N 0 0 0.9656 -1.8545 2.5176 C 0 0 0.3382 -1.0215 1.6335 N 0 0 -2.0332 -4.9213 2.3957 N 0 0 0.9839 -1.0326 -3.1784 P 0 0 -0.1279 -0.0778 -3.8510 O 0 0 -1.3651 0.7402 -3.2168 P 0 0 -0.7040 1.6938 -2.0960 O 0 0 -1.3743 2.7465 -1.0708 P 0 0 0.5722 2.4896 1.8057 C 0 0 1 0 0 0 -0.1444 1.2622 1.5745 O 0 0 2.0051 2.2505 1.3430 C 0 0 2 0 0 0 0.7879 0.2598 1.1323 C 0 0 1 0 0 0 2.1576 0.7605 1.5705 C 0 0 1 0 0 0 -0.1349 3.6340 1.0859 C 0 0 -0.1131 3.4253 -0.3213 O 0 0 -1.9054 3.9261 -2.0415 O 0 0 -2.4353 2.1528 -0.1895 O 0 0 -1.7759 1.7678 -4.3956 O 0 0 -2.4927 -0.1187 -2.7238 O 0 0 1.6215 -1.8534 -4.4155 O 0 0 1.9933 -0.3247 -2.3227 O 0 0 0.1208 -2.1542 -2.3970 O 0 0 3.2033 0.2119 0.7903 O 0 0 2.9171 3.0000 2.1250 O 0 0 -3.5420 -1.8236 -0.4269 H 0 0 1.9159 -1.6240 2.9781 H 0 0 -2.8358 -5.5120 2.2272 H 0 0 -1.3160 -5.2241 3.0413 H 0 0 0.5403 2.6855 2.8845 H 0 0 2.1633 2.5104 0.2903 H 0 0 0.7281 0.1985 0.0389 H 0 0 2.3744 0.5634 2.6262 H 0 0 0.3740 4.5814 1.2890 H 0 0 -1.1710 3.7288 1.4268 H 0 0 -1.2783 4.3387 -2.6727 H 0 0 -1.0887 2.3618 -4.7655 H 0 0 2.2985 -1.4183 -4.9757 H 0 0 -0.5411 -2.6768 -2.8977 H 0 0 3.0165 0.3981 -0.1454 H 0 0 3.8145 2.7288 1.8661 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 210 > 5.52492 > -9.80851 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8430 -5.4149 3.0569 N 0 0 -1.0746 -4.7773 1.8850 C 0 0 -0.4496 -4.6789 4.1366 C 0 0 -0.9728 -3.4634 1.6065 N 0 0 -0.3133 -3.2944 3.9518 C 0 0 -0.5873 -2.7780 2.6940 C 0 0 0.0627 -2.2919 4.8137 N 0 0 0.0239 -1.1898 4.0953 C 0 0 -0.3730 -1.4304 2.8072 N 0 0 -0.1969 -5.2845 5.3528 N 0 0 -0.7003 0.3591 -5.5621 P 0 0 -0.4127 1.1636 -4.1958 O 0 0 0.9467 1.7872 -3.5917 P 0 0 0.5293 2.3230 -2.1294 O 0 0 -0.4039 3.5598 -1.6777 P 0 0 -0.3081 1.8715 1.7247 C 0 0 1 0 0 0 -1.0234 0.7638 2.2921 O 0 0 1.0642 1.3268 1.3432 C 0 0 2 0 0 0 -0.5050 -0.4561 1.7376 C 0 0 1 0 0 0 0.8240 -0.1418 1.0512 C 0 0 1 0 0 0 -1.1250 2.4238 0.5598 C 0 0 -0.4264 3.4909 -0.0628 O 0 0 0.5166 4.8532 -1.9830 O 0 0 -1.7566 3.5962 -2.3282 O 0 0 1.8518 0.4872 -3.2696 O 0 0 1.6138 2.8084 -4.4661 O 0 0 -0.4383 1.4318 -6.7411 O 0 0 0.0840 -0.9134 -5.7074 O 0 0 -2.3016 0.1485 -5.5865 O 0 0 0.7192 -0.3734 -0.3492 O 0 0 1.9049 1.4326 2.4931 O 0 0 -1.3828 -5.4109 1.0606 H 0 0 0.2727 -0.2005 4.4544 H 0 0 -0.3046 -6.2853 5.4429 H 0 0 0.0957 -4.7378 6.1513 H 0 0 -0.2168 2.6468 2.4944 H 0 0 1.5394 1.8782 0.5276 H 0 0 -1.2537 -0.8399 1.0351 H 0 0 1.6401 -0.7787 1.4095 H 0 0 -2.0814 2.8102 0.9297 H 0 0 -1.3772 1.6437 -0.1655 H 0 0 1.4172 4.8958 -1.5968 H 0 0 1.4792 -0.2205 -2.7019 H 0 0 -0.9252 2.2831 -6.7257 H 0 0 -2.8847 0.9328 -5.5056 H 0 0 0.0160 0.1911 -0.7082 H 0 0 2.7707 1.0589 2.2553 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 211 > 5.53118 > -9.80225 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1722 -5.0454 4.3406 N 0 0 0.7898 -4.1331 4.6162 C 0 0 -1.0212 -4.8084 3.2995 C 0 0 1.0519 -2.9696 3.9897 N 0 0 -0.8328 -3.6194 2.5791 C 0 0 0.1967 -2.7768 2.9733 C 0 0 -1.5041 -3.0923 1.5024 N 0 0 -0.8989 -1.9523 1.2473 C 0 0 0.1438 -1.7198 2.1054 N 0 0 -2.0204 -5.7085 2.9798 N 0 0 -2.5779 1.2272 -5.0587 P 0 0 -1.3551 2.0231 -4.3716 O 0 0 0.1772 1.5932 -4.1035 P 0 0 0.7900 2.7952 -3.2177 O 0 0 0.3360 3.4347 -1.8066 P 0 0 0.9454 1.1283 0.5053 C 0 0 1 0 0 0 1.3496 -0.2278 0.7488 O 0 0 0.9102 1.7954 1.8703 C 0 0 2 0 0 0 1.0176 -0.5598 2.1106 C 0 0 1 0 0 0 0.3729 0.6739 2.7352 C 0 0 1 0 0 0 1.9028 1.7779 -0.4821 C 0 0 1.5365 3.1166 -0.7716 O 0 0 0.5053 5.0236 -2.0630 O 0 0 -1.0386 3.0429 -1.3467 O 0 0 0.0490 0.3627 -3.0630 O 0 0 0.9591 1.2763 -5.3449 O 0 0 -3.8482 2.2134 -4.9060 O 0 0 -2.3204 0.7594 -6.4615 O 0 0 -2.9038 0.0384 -4.0124 O 0 0 0.7496 0.8333 4.0926 O 0 0 0.0510 2.9190 1.8761 O 0 0 1.4350 -4.3739 5.4544 H 0 0 -1.1730 -1.2619 0.4615 H 0 0 -2.1262 -6.5531 3.5253 H 0 0 -2.6452 -5.5306 2.2050 H 0 0 -0.0622 1.1058 0.0749 H 0 0 1.9071 2.1118 2.1994 H 0 0 1.9484 -0.8452 2.6136 H 0 0 -0.7225 0.6433 2.7012 H 0 0 1.9632 1.1964 -1.4072 H 0 0 2.9194 1.7872 -0.0727 H 0 0 1.3723 5.3621 -2.3725 H 0 0 -0.4668 0.4914 -2.2390 H 0 0 -3.9470 2.9610 -5.5334 H 0 0 -3.0952 0.2696 -3.0787 H 0 0 1.7203 0.8695 4.1364 H 0 0 -0.0264 3.2212 2.7971 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 212 > 5.55865 > -9.77478 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1737 -4.3281 -0.0415 N 0 0 0.5893 -3.3579 -0.5978 C 0 0 -0.6105 -4.1640 1.2410 C 0 0 1.0024 -2.1972 -0.0541 N 0 0 -0.2314 -2.9844 1.9000 C 0 0 0.5511 -2.0763 1.2045 C 0 0 -0.4921 -2.5213 3.1661 N 0 0 0.1170 -1.3557 3.2391 C 0 0 0.7556 -1.0334 2.0742 N 0 0 -1.3917 -5.1269 1.8517 N 0 0 -2.5144 -1.0648 -2.6715 P 0 0 -3.1568 0.3928 -2.9083 O 0 0 -2.7676 1.8596 -2.3650 P 0 0 -1.3541 2.2263 -3.0505 O 0 0 0.1644 2.1669 -2.5054 P 0 0 0.9227 2.2981 1.0284 C 0 0 1 0 0 0 0.7936 0.8893 0.7629 O 0 0 1.9987 2.4284 2.0941 C 0 0 2 0 0 0 1.5207 0.1556 1.7636 C 0 0 1 0 0 0 1.7968 1.1506 2.8842 C 0 0 1 0 0 0 1.2662 3.0197 -0.2678 C 0 0 0.1233 2.9961 -1.1179 O 0 0 0.3512 0.6300 -2.0435 O 0 0 1.1913 2.6445 -3.4913 O 0 0 -3.8106 2.8185 -3.1460 O 0 0 -2.8049 2.0055 -0.8714 O 0 0 -1.2957 -1.1680 -3.7261 O 0 0 -2.1460 -1.3702 -1.2491 O 0 0 -3.6194 -2.0684 -3.2935 O 0 0 2.9465 0.8042 3.6333 O 0 0 1.7885 3.5802 2.8887 O 0 0 0.9071 -3.5399 -1.6187 H 0 0 0.1180 -0.7199 4.1130 H 0 0 -1.6427 -5.9635 1.3432 H 0 0 -1.7153 -5.0020 2.8014 H 0 0 -0.0501 2.6469 1.3971 H 0 0 3.0060 2.4794 1.6634 H 0 0 2.4615 -0.1909 1.3155 H 0 0 0.9585 1.2709 3.5787 H 0 0 2.1143 2.5451 -0.7735 H 0 0 1.5132 4.0683 -0.0771 H 0 0 -0.2636 0.2570 -1.3762 H 0 0 -3.8498 2.7765 -4.1250 H 0 0 -0.4413 -0.7374 -3.5113 H 0 0 -3.9077 -1.9372 -4.2216 H 0 0 3.6988 0.7261 3.0224 H 0 0 2.4250 3.5467 3.6232 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 213 > 5.57758 > -9.75585 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0700 -4.0717 1.5762 N 0 0 -1.2374 -3.3121 0.8262 C 0 0 -2.0957 -3.8774 2.9265 C 0 0 -0.3908 -2.3446 1.2267 N 0 0 -1.2469 -2.8880 3.4467 C 0 0 -0.4512 -2.1802 2.5580 C 0 0 -1.0278 -2.4620 4.7331 N 0 0 -0.1128 -1.5213 4.6314 C 0 0 0.2508 -1.2887 3.3314 N 0 0 -2.9246 -4.6324 3.7350 N 0 0 -0.7768 1.3707 -6.7432 P 0 0 -0.6727 1.5005 -5.1392 O 0 0 -1.4983 0.7767 -3.9568 P 0 0 -0.9292 1.4354 -2.5982 O 0 0 0.5279 1.3472 -1.9090 P 0 0 1.0031 1.6948 1.7466 C 0 0 1 0 0 0 0.7637 0.2792 1.6606 O 0 0 2.0456 1.8688 2.8345 C 0 0 2 0 0 0 1.2600 -0.3579 2.8551 C 0 0 1 0 0 0 1.6454 0.7761 3.8028 C 0 0 1 0 0 0 1.4575 2.2121 0.3903 C 0 0 0.3577 2.1429 -0.5127 O 0 0 0.6373 -0.2037 -1.4622 O 0 0 1.6547 1.8265 -2.7779 O 0 0 -2.9812 1.4080 -4.0830 O 0 0 -1.4566 -0.7233 -3.9892 O 0 0 0.2733 2.4577 -7.3133 O 0 0 -0.5847 -0.0183 -7.2785 O 0 0 -2.2139 2.0232 -7.0938 O 0 0 2.7171 0.4161 4.6566 O 0 0 1.9613 3.1535 3.4206 O 0 0 -1.2561 -3.5105 -0.2400 H 0 0 0.3141 -0.9849 5.4674 H 0 0 -3.5202 -5.3363 3.3208 H 0 0 -2.9409 -4.4879 4.7355 H 0 0 0.0525 2.1692 2.0223 H 0 0 3.0656 1.7192 2.4605 H 0 0 2.1288 -0.9688 2.5797 H 0 0 0.8106 1.1122 4.4289 H 0 0 2.2927 1.6172 0.0048 H 0 0 1.7701 3.2587 0.4532 H 0 0 -0.0682 -0.5841 -0.8967 H 0 0 -3.0835 2.3832 -4.0623 H 0 0 1.2270 2.2295 -7.3341 H 0 0 -2.4078 2.9345 -6.7874 H 0 0 3.4652 0.1317 4.1045 H 0 0 2.5593 3.1634 4.1874 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 214 > 5.57978 > -9.75365 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8537 -5.2455 5.0060 N 0 0 0.1571 -5.0057 4.1372 C 0 0 -1.8884 -4.3581 5.0676 C 0 0 0.3057 -3.9766 3.2809 N 0 0 -1.8292 -3.2459 4.2144 C 0 0 -0.7326 -3.1311 3.3724 C 0 0 -2.6867 -2.1867 4.0384 N 0 0 -2.1243 -1.4419 3.1106 C 0 0 -0.9433 -1.9761 2.6683 N 0 0 -2.9424 -4.5571 5.9392 N 0 0 0.0522 4.8567 -5.1183 P 0 0 0.4794 3.3488 -4.7413 O 0 0 -0.2693 1.9372 -4.9675 P 0 0 0.6817 0.8515 -4.2534 O 0 0 1.4262 0.7615 -2.8274 P 0 0 -0.4391 0.5195 0.4119 C 0 0 1 0 0 0 -0.8536 -0.8444 0.6069 O 0 0 0.9570 0.6145 1.0072 C 0 0 2 0 0 0 -0.0585 -1.4133 1.6644 C 0 0 1 0 0 0 0.8319 -0.3013 2.2064 C 0 0 1 0 0 0 -0.5309 0.8797 -1.0644 C 0 0 0.3701 0.0778 -1.8157 O 0 0 2.4960 -0.4299 -3.0682 O 0 0 2.0522 2.0415 -2.3534 O 0 0 -1.5685 2.0396 -4.0134 O 0 0 -0.5857 1.6360 -6.4039 O 0 0 1.2209 5.7821 -4.4956 O 0 0 -0.2171 5.0925 -6.5757 O 0 0 -1.2102 5.1554 -4.1532 O 0 0 2.0922 -0.7945 2.6268 O 0 0 1.2570 1.9446 1.3855 O 0 0 0.9532 -5.7422 4.1309 H 0 0 -2.5244 -0.5132 2.7271 H 0 0 -2.9485 -5.3706 6.5389 H 0 0 -3.7065 -3.8966 5.9851 H 0 0 -1.1391 1.1584 0.9658 H 0 0 1.7374 0.2631 0.3230 H 0 0 0.5197 -2.2375 1.2310 H 0 0 0.3826 0.2260 3.0560 H 0 0 -0.3134 1.9425 -1.2083 H 0 0 -1.5377 0.6715 -1.4388 H 0 0 2.1703 -1.2992 -3.3847 H 0 0 -1.4602 2.3461 -3.0896 H 0 0 2.0679 5.8680 -4.9826 H 0 0 -1.1042 5.0355 -3.1855 H 0 0 2.5055 -1.2527 1.8753 H 0 0 2.0990 1.9261 1.8718 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 215 > 5.59991 > -9.73352 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4910 -4.3644 1.2492 N 0 0 -0.8409 -3.4691 0.4691 C 0 0 -1.4301 -4.2181 2.6043 C 0 0 -0.1099 -2.4019 0.8427 N 0 0 -0.6919 -3.1309 3.0977 C 0 0 -0.0828 -2.2875 2.1802 C 0 0 -0.4287 -2.7175 4.3800 N 0 0 0.3300 -1.6504 4.2467 C 0 0 0.5454 -1.3263 2.9331 N 0 0 -2.0687 -5.1124 3.4432 N 0 0 -0.4986 0.2167 -5.7125 P 0 0 -0.3683 1.5996 -4.8927 O 0 0 -1.4354 2.4426 -4.0246 P 0 0 -1.6631 1.5763 -2.6820 O 0 0 -0.6348 1.0515 -1.5525 P 0 0 0.7109 1.7703 1.4085 C 0 0 1 0 0 0 0.7062 0.3382 1.2819 O 0 0 1.7940 2.0781 2.4265 C 0 0 2 0 0 0 1.3703 -0.2441 2.4218 C 0 0 1 0 0 0 1.6450 0.9125 3.3798 C 0 0 1 0 0 0 0.9757 2.4066 0.0504 C 0 0 -0.1959 2.3891 -0.7591 O 0 0 -1.6093 0.2875 -0.5120 O 0 0 0.4899 0.2100 -2.0828 O 0 0 -0.5817 3.7197 -3.5195 O 0 0 -2.6962 2.7971 -4.7583 O 0 0 -1.7127 0.4572 -6.7510 O 0 0 0.7748 -0.2557 -6.3519 O 0 0 -1.1240 -0.8223 -4.6433 O 0 0 2.8232 0.7055 4.1390 O 0 0 1.5561 3.3176 3.0656 O 0 0 -0.9207 -3.6352 -0.5998 H 0 0 0.7451 -1.0838 5.0688 H 0 0 -2.5866 -5.8857 3.0487 H 0 0 -2.0177 -5.0057 4.4475 H 0 0 -0.2791 2.0728 1.7729 H 0 0 2.7930 2.1013 1.9745 H 0 0 2.2990 -0.7120 2.0722 H 0 0 0.8194 1.0962 4.0772 H 0 0 1.7868 1.8994 -0.4824 H 0 0 1.2529 3.4585 0.1711 H 0 0 -2.3809 0.7693 -0.1454 H 0 0 0.2565 3.5669 -3.0336 H 0 0 -1.5368 0.9511 -7.5801 H 0 0 -1.9646 -0.5917 -4.1936 H 0 0 3.5605 0.5589 3.5223 H 0 0 2.2087 3.4057 3.7812 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 216 > 5.61401 > -9.71942 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3167 -4.8265 4.5566 N 0 0 0.6315 -3.8844 4.7729 C 0 0 -1.1969 -4.6465 3.5295 C 0 0 0.8523 -2.7404 4.0970 N 0 0 -1.0533 -3.4809 2.7613 C 0 0 -0.0324 -2.6039 3.0974 C 0 0 -1.7623 -3.0065 1.6838 N 0 0 -1.1879 -1.8641 1.3724 C 0 0 -0.1295 -1.5800 2.1942 N 0 0 -2.1825 -5.5796 3.2685 N 0 0 -0.4278 0.0783 -6.0702 P 0 0 -0.1220 1.2070 -4.9589 O 0 0 -0.8081 1.4894 -3.5260 P 0 0 -0.0918 2.8335 -2.9904 O 0 0 -0.2566 3.6413 -1.6018 P 0 0 0.5354 1.3056 0.5684 C 0 0 1 0 0 0 0.9506 -0.0554 0.7656 O 0 0 0.5819 1.9508 1.9440 C 0 0 2 0 0 0 0.7192 -0.4030 2.1438 C 0 0 1 0 0 0 0.0960 0.8140 2.8191 C 0 0 1 0 0 0 1.4388 1.9662 -0.4613 C 0 0 1.0616 3.3064 -0.7284 O 0 0 -0.0005 5.1761 -2.0474 O 0 0 -1.5685 3.4308 -0.9029 O 0 0 -2.2976 1.9866 -3.9115 O 0 0 -0.7703 0.3265 -2.5778 O 0 0 -0.0289 -1.3195 -5.3654 O 0 0 -1.8136 0.1135 -6.6456 O 0 0 0.7465 0.2929 -7.1606 O 0 0 0.5369 0.9564 4.1586 O 0 0 -0.2732 3.0745 2.0209 O 0 0 1.3028 -4.0791 5.6024 H 0 0 -1.4964 -1.2083 0.5696 H 0 0 -2.2524 -6.4070 3.8448 H 0 0 -2.8331 -5.4441 2.5066 H 0 0 -0.4952 1.2912 0.1951 H 0 0 1.5970 2.2610 2.2189 H 0 0 1.6879 -0.6731 2.5798 H 0 0 -0.9996 0.7736 2.8363 H 0 0 1.4562 1.3911 -1.3924 H 0 0 2.4745 1.9743 -0.1030 H 0 0 0.8307 5.3990 -2.5179 H 0 0 -2.3997 2.7373 -4.5343 H 0 0 -0.6568 -1.7260 -4.7309 H 0 0 1.6802 0.2721 -6.8608 H 0 0 1.5080 1.0029 4.1567 H 0 0 -0.2906 3.3643 2.9489 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 217 > 5.67792 > -9.65551 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1868 -4.9880 3.7996 N 0 0 -1.1605 -5.0056 2.9168 C 0 0 -2.6554 -3.7833 4.2360 C 0 0 -0.4992 -3.9656 2.3727 N 0 0 -2.0299 -2.6325 3.7305 C 0 0 -0.9913 -2.8023 2.8263 C 0 0 -2.2552 -1.2973 3.9639 N 0 0 -1.3774 -0.6662 3.2134 C 0 0 -0.5935 -1.5335 2.4987 N 0 0 -3.7031 -3.7132 5.1343 N 0 0 2.0743 3.0784 -4.6984 P 0 0 0.8548 2.3971 -3.8954 O 0 0 -0.5048 1.6821 -4.3843 P 0 0 -1.2404 1.2089 -3.0337 O 0 0 -1.5472 1.8586 -1.5931 P 0 0 0.8735 0.9360 0.6371 C 0 0 1 0 0 0 -0.0713 -0.1486 0.6827 O 0 0 2.1863 0.3458 1.1255 C 0 0 2 0 0 0 0.4424 -1.1752 1.5501 C 0 0 1 0 0 0 1.7082 -0.6207 2.1890 C 0 0 1 0 0 0 0.9471 1.4789 -0.7837 C 0 0 -0.1289 2.3823 -1.0226 O 0 0 -2.3249 3.2352 -1.9321 O 0 0 -2.3119 0.9624 -0.6613 O 0 0 -1.4080 2.9041 -4.9329 O 0 0 -0.2974 0.5826 -5.3860 O 0 0 1.3831 4.1413 -5.6988 O 0 0 3.1518 3.6565 -3.8273 O 0 0 2.5885 1.9100 -5.6906 O 0 0 2.6613 -1.6372 2.4443 O 0 0 3.0265 1.3491 1.6638 O 0 0 -0.8284 -5.9902 2.6060 H 0 0 -1.2678 0.4073 3.1458 H 0 0 -4.1290 -4.5657 5.4717 H 0 0 -4.0484 -2.8201 5.4582 H 0 0 0.5126 1.7180 1.3175 H 0 0 2.7281 -0.1735 0.3255 H 0 0 0.6487 -2.0548 0.9295 H 0 0 1.5163 -0.0995 3.1341 H 0 0 0.9170 0.6723 -1.5237 H 0 0 1.8692 2.0494 -0.9314 H 0 0 -1.8659 3.9295 -2.4487 H 0 0 -1.5438 3.6974 -4.3749 H 0 0 1.1066 5.0138 -5.3464 H 0 0 1.9435 1.4837 -6.2945 H 0 0 2.8636 -2.0840 1.6049 H 0 0 3.7970 0.9033 2.0551 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 218 > 5.72508 > -9.60835 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8471 -4.0960 0.1796 N 0 0 -0.0414 -3.1521 -0.3607 C 0 0 -1.1452 -4.0183 1.5083 C 0 0 0.5325 -2.0907 0.2374 N 0 0 -0.5884 -2.9494 2.2275 C 0 0 0.2103 -2.0472 1.5402 C 0 0 -0.6738 -2.6045 3.5531 N 0 0 0.0624 -1.5204 3.6724 C 0 0 0.5917 -1.1162 2.4748 N 0 0 -1.9583 -4.9611 2.1090 N 0 0 -1.8975 -1.1628 -3.8665 P 0 0 -1.7515 0.3558 -3.3427 O 0 0 -1.0641 1.6492 -4.0209 P 0 0 -1.2289 2.8019 -2.9024 O 0 0 -0.9574 2.8135 -1.3104 P 0 0 0.8943 2.0438 1.2172 C 0 0 1 0 0 0 1.0995 0.6402 0.9954 O 0 0 1.6835 2.3694 2.4707 C 0 0 2 0 0 0 1.4716 0.0190 2.2446 C 0 0 1 0 0 0 1.4311 1.1274 3.2982 C 0 0 1 0 0 0 1.3488 2.8382 0.0016 C 0 0 0.6186 2.4890 -1.1689 O 0 0 -1.0872 4.3816 -0.9361 O 0 0 -1.8718 1.9099 -0.5344 O 0 0 0.5156 1.3077 -3.9775 O 0 0 -1.5902 2.0179 -5.3766 O 0 0 -2.5061 -1.9751 -2.6101 O 0 0 -2.6713 -1.3183 -5.1433 O 0 0 -0.3717 -1.6910 -3.9505 O 0 0 2.4263 0.9503 4.2913 O 0 0 1.1887 3.5355 3.0998 O 0 0 0.1692 -3.2688 -1.4179 H 0 0 0.2384 -0.9962 4.6013 H 0 0 -2.3370 -5.7191 1.5578 H 0 0 -2.1774 -4.9001 3.0941 H 0 0 -0.1771 2.1986 1.3870 H 0 0 2.7523 2.5043 2.2661 H 0 0 2.4791 -0.3986 2.1286 H 0 0 0.4616 1.2039 3.8037 H 0 0 2.3997 2.6225 -0.2179 H 0 0 1.2570 3.9151 0.1743 H 0 0 -0.5491 5.0328 -1.4344 H 0 0 0.8860 0.6973 -4.6501 H 0 0 -3.4682 -1.9175 -2.4283 H 0 0 0.2005 -1.6129 -3.1579 H 0 0 3.2902 0.8976 3.8483 H 0 0 1.6386 3.6160 3.9581 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 219 > 5.74502 > -9.58841 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3402 -5.5752 3.0176 N 0 0 -0.0323 -4.9412 1.8617 C 0 0 -0.6592 -4.8253 4.1125 C 0 0 0.0104 -3.6188 1.6134 N 0 0 -0.6487 -3.4304 3.9576 C 0 0 -0.3132 -2.9196 2.7123 C 0 0 -0.9165 -2.4115 4.8408 N 0 0 -0.7452 -1.3045 4.1494 C 0 0 -0.3822 -1.5603 2.8539 N 0 0 -0.9750 -5.4277 5.3157 N 0 0 -1.2674 0.6376 -6.1577 P 0 0 -0.9942 1.3833 -4.7546 O 0 0 0.1337 2.4482 -4.3108 P 0 0 -0.1571 2.7077 -2.7468 O 0 0 0.6602 3.5211 -1.6178 P 0 0 -0.5458 1.6896 1.5618 C 0 0 1 0 0 0 -1.1339 0.4099 1.8387 O 0 0 0.8755 1.6123 2.1086 C 0 0 2 0 0 0 -0.0935 -0.5791 1.8247 C 0 0 1 0 0 0 1.2405 0.1402 2.0273 C 0 0 1 0 0 0 -0.6216 1.9469 0.0595 C 0 0 -0.1283 3.2456 -0.2332 O 0 0 2.0391 2.6899 -1.4632 O 0 0 0.8626 4.9760 -1.9292 O 0 0 1.4962 1.5783 -4.3080 O 0 0 0.1883 3.6902 -5.1512 O 0 0 -2.4473 -0.4184 -5.8375 O 0 0 -1.5477 1.5497 -7.3160 O 0 0 0.0299 -0.3066 -6.3563 O 0 0 2.1058 -0.1082 0.9251 O 0 0 0.8298 1.9959 3.4837 O 0 0 0.2124 -5.5864 1.0247 H 0 0 -0.8663 -0.3006 4.5332 H 0 0 -0.9674 -6.4360 5.3868 H 0 0 -1.2081 -4.8705 6.1265 H 0 0 -1.1293 2.4532 2.0892 H 0 0 1.5723 2.2805 1.5942 H 0 0 -0.1420 -1.0906 0.8565 H 0 0 1.7717 -0.2056 2.9206 H 0 0 -1.6647 1.8958 -0.2726 H 0 0 -0.0823 1.1842 -0.5095 H 0 0 2.0041 1.7251 -1.2955 H 0 0 1.5295 0.7519 -3.7809 H 0 0 -3.3724 -0.0959 -5.7896 H 0 0 0.2665 -0.9416 -5.6472 H 0 0 1.6335 0.1068 0.1049 H 0 0 1.7323 1.9180 3.8374 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 220 > 5.75795 > -9.57548 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2418 -4.9257 2.0505 N 0 0 -0.4963 -4.3498 1.0779 C 0 0 -1.6091 -4.1726 3.1275 C 0 0 -0.0390 -3.0850 1.0049 N 0 0 -1.1824 -2.8356 3.1484 C 0 0 -0.4241 -2.3796 2.0798 C 0 0 -1.3748 -1.8317 4.0674 N 0 0 -0.7483 -0.7870 3.5692 C 0 0 -0.1607 -1.0666 2.3639 N 0 0 -2.3684 -4.7163 4.1466 N 0 0 -1.6860 0.7367 -5.2950 P 0 0 -0.5573 0.3668 -4.2050 O 0 0 0.7929 1.1199 -3.7428 P 0 0 0.2614 2.3876 -2.8942 O 0 0 -0.7327 2.4985 -1.6268 P 0 0 0.8639 2.1717 1.5492 C 0 0 1 0 0 0 -0.0930 1.1004 1.4898 O 0 0 2.0354 1.6173 2.3493 C 0 0 2 0 0 0 0.6095 -0.1504 1.5430 C 0 0 1 0 0 0 2.0120 0.1221 2.0858 C 0 0 1 0 0 0 1.2339 2.5771 0.1237 C 0 0 0.1249 3.2426 -0.4753 O 0 0 -1.7810 3.6426 -2.0848 O 0 0 -1.3814 1.2087 -1.2153 O 0 0 1.3971 0.1341 -2.6127 O 0 0 1.7472 1.4634 -4.8484 O 0 0 -0.8786 0.9546 -6.6773 O 0 0 -2.8148 -0.2485 -5.3876 O 0 0 -2.1500 2.2324 -4.8945 O 0 0 2.9913 -0.2383 1.1175 O 0 0 1.7611 1.8442 3.7320 O 0 0 -0.2331 -4.9951 0.2468 H 0 0 -0.6886 0.1875 4.0344 H 0 0 -2.6557 -5.6841 4.0952 H 0 0 -2.6386 -4.1563 4.9439 H 0 0 0.3741 3.0095 2.0583 H 0 0 2.9839 2.1062 2.1072 H 0 0 0.6339 -0.5565 0.5251 H 0 0 2.2341 -0.4645 2.9838 H 0 0 1.5116 1.7187 -0.4910 H 0 0 2.0697 3.2834 0.1298 H 0 0 -1.4344 4.5148 -2.3693 H 0 0 1.8763 -0.6735 -2.8956 H 0 0 -0.6047 0.1674 -7.1943 H 0 0 -1.4711 2.9367 -4.8233 H 0 0 2.8384 0.2801 0.3111 H 0 0 2.4991 1.4661 4.2401 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 221 > 5.78904 > -9.54439 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1202 -5.0700 2.7747 N 0 0 1.3375 -4.5397 2.5097 C 0 0 -0.9685 -4.2474 2.7695 C 0 0 1.6561 -3.2620 2.2260 N 0 0 -0.7438 -2.8914 2.4857 C 0 0 0.5590 -2.4888 2.2292 C 0 0 -1.6042 -1.8227 2.4081 N 0 0 -0.8428 -0.7917 2.1105 C 0 0 0.4745 -1.1448 1.9825 N 0 0 -2.2322 -4.7410 3.0340 N 0 0 -2.7950 -0.0595 -3.7148 P 0 0 -2.8634 1.5472 -3.6061 O 0 0 -1.8974 2.7256 -4.1341 P 0 0 -0.9260 3.0727 -2.8943 O 0 0 -0.0165 2.1618 -1.9227 P 0 0 1.3748 1.9880 1.0546 C 0 0 1 0 0 0 1.1574 0.6356 0.6127 O 0 0 2.4376 1.8823 2.1347 C 0 0 2 0 0 0 1.5791 -0.2625 1.6554 C 0 0 1 0 0 0 2.0392 0.5958 2.8269 C 0 0 1 0 0 0 1.7992 2.8519 -0.1256 C 0 0 0.6755 3.2239 -0.9197 O 0 0 -1.1112 1.4152 -0.9952 O 0 0 0.9297 1.2450 -2.6426 O 0 0 -0.9191 1.9959 -5.1950 O 0 0 -2.6250 3.9160 -4.6892 O 0 0 -3.1356 -0.3845 -5.2606 O 0 0 -1.5272 -0.6887 -3.2166 O 0 0 -4.1242 -0.5485 -2.9345 O 0 0 3.1304 0.0083 3.5144 O 0 0 2.3851 2.9915 3.0112 O 0 0 2.1663 -5.2391 2.5282 H 0 0 -1.1898 0.2239 1.9774 H 0 0 -2.3535 -5.7241 3.2352 H 0 0 -3.0366 -4.1287 3.0230 H 0 0 0.4275 2.3612 1.4641 H 0 0 3.4481 1.8141 1.7131 H 0 0 2.3894 -0.8784 1.2479 H 0 0 1.2447 0.7746 3.5608 H 0 0 2.5283 2.3383 -0.7611 H 0 0 2.2502 3.7844 0.2278 H 0 0 -1.7728 1.9569 -0.5149 H 0 0 -0.3912 1.2231 -4.9009 H 0 0 -2.4285 -0.2806 -5.9323 H 0 0 -4.9956 -0.2007 -3.2203 H 0 0 3.8481 -0.1411 2.8757 H 0 0 3.0010 2.8138 3.7425 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 222 > 5.80572 > -9.52771 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9018 -2.4040 4.5021 N 0 0 -2.6393 -1.1339 4.1143 C 0 0 -2.0418 -3.3940 4.1260 C 0 0 -1.6098 -0.6744 3.3782 N 0 0 -0.9302 -3.0182 3.3557 C 0 0 -0.7881 -1.6765 3.0304 C 0 0 0.1034 -3.7558 2.8302 N 0 0 0.8592 -2.8831 2.1993 C 0 0 0.3597 -1.6098 2.2873 N 0 0 -2.2681 -4.7066 4.4949 N 0 0 1.2290 1.0906 -5.9569 P 0 0 -0.2257 0.6334 -5.4338 O 0 0 -1.4187 1.4356 -4.7027 P 0 0 -0.7554 2.0283 -3.3557 O 0 0 -0.2043 1.2818 -2.0334 P 0 0 0.2529 1.7418 1.2610 C 0 0 1 0 0 0 -0.0456 0.3484 1.0647 O 0 0 1.0071 1.8030 2.5843 C 0 0 2 0 0 0 0.9762 -0.4366 1.6944 C 0 0 1 0 0 0 1.6983 0.4565 2.7015 C 0 0 1 0 0 0 1.0742 2.2432 0.0726 C 0 0 0.2312 2.4890 -1.0513 O 0 0 -1.5540 0.6976 -1.3604 O 0 0 0.8529 0.2505 -2.3044 O 0 0 -1.6321 2.7472 -5.6232 O 0 0 -2.6650 0.6298 -4.4781 O 0 0 0.9518 1.8854 -7.3357 O 0 0 2.0564 1.8458 -4.9578 O 0 0 1.9017 -0.2922 -6.4567 O 0 0 3.0745 0.5669 2.3527 O 0 0 0.0435 1.9224 3.6302 O 0 0 -3.3554 -0.3877 4.4410 H 0 0 1.7718 -3.1133 1.6663 H 0 0 -3.0816 -4.9367 5.0490 H 0 0 -1.6294 -5.4386 4.2150 H 0 0 -0.7042 2.2735 1.3058 H 0 0 1.6802 2.6633 2.6492 H 0 0 1.6506 -0.7911 0.9052 H 0 0 1.6650 0.0543 3.7197 H 0 0 1.8584 1.5408 -0.2242 H 0 0 1.5472 3.1995 0.3162 H 0 0 -2.2982 1.3113 -1.1832 H 0 0 -0.8700 3.3419 -5.7873 H 0 0 0.6707 2.8240 -7.2961 H 0 0 1.4226 -0.8411 -7.1132 H 0 0 3.1381 0.9530 1.4638 H 0 0 0.5285 1.9331 4.4731 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 223 > 5.82891 > -9.50452 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5138 -4.7146 4.1119 N 0 0 0.3146 -3.7615 4.6012 C 0 0 -1.2494 -4.4331 2.9979 C 0 0 0.5368 -2.5175 4.1346 N 0 0 -1.0928 -3.1577 2.4334 C 0 0 -0.2051 -2.2817 3.0416 C 0 0 -1.6744 -2.5721 1.3352 N 0 0 -1.1503 -1.3670 1.2736 C 0 0 -0.2520 -1.1423 2.2845 N 0 0 -2.1066 -5.3726 2.4568 N 0 0 -1.4702 1.3102 -5.9270 P 0 0 -0.5417 1.6206 -4.6443 O 0 0 -0.9001 1.9833 -3.1143 P 0 0 0.5306 2.1174 -2.3800 O 0 0 1.7506 1.0693 -2.2431 P 0 0 0.8905 1.6338 0.8121 C 0 0 1 0 0 0 1.2702 0.3371 1.2989 O 0 0 0.4073 2.3916 2.0364 C 0 0 2 0 0 0 0.5187 0.0690 2.4979 C 0 0 1 0 0 0 -0.3328 1.3035 2.7882 C 0 0 1 0 0 0 2.0657 2.3012 0.1123 C 0 0 2.6053 1.5232 -0.9508 O 0 0 1.0393 -0.3084 -1.7827 O 0 0 2.5721 0.9173 -3.4916 O 0 0 -1.4238 3.5106 -3.1916 O 0 0 -1.8509 1.0323 -2.4470 O 0 0 -2.4983 2.5557 -5.9763 O 0 0 -0.7200 1.0522 -7.2001 O 0 0 -2.3969 0.0805 -5.4340 O 0 0 -0.3981 1.5793 4.1775 O 0 0 -0.4462 3.4591 1.6729 O 0 0 0.8735 -4.0388 5.4886 H 0 0 -1.3836 -0.6216 0.5257 H 0 0 -2.1898 -6.2820 2.8900 H 0 0 -2.6479 -5.1605 1.6294 H 0 0 0.0661 1.4971 0.1041 H 0 0 1.2387 2.7911 2.6292 H 0 0 1.2402 -0.1266 3.2989 H 0 0 -1.3635 1.2095 2.4280 H 0 0 2.8863 2.4488 0.8229 H 0 0 1.7851 3.2850 -0.2775 H 0 0 0.4763 -0.3262 -0.9817 H 0 0 -0.8479 4.1876 -3.6061 H 0 0 -2.1896 3.4114 -6.3429 H 0 0 -2.9786 -0.3658 -6.0855 H 0 0 0.5095 1.6799 4.5115 H 0 0 -0.8152 3.8284 2.4936 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 224 > 5.84953 > -9.4839 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8130 -3.8567 1.1892 N 0 0 -1.0216 -3.0691 0.4241 C 0 0 -1.7837 -3.6952 2.5435 C 0 0 -0.1710 -2.1011 0.8131 N 0 0 -0.9265 -2.7070 3.0523 C 0 0 -0.1792 -1.9662 2.1489 C 0 0 -0.6579 -2.3097 4.3386 N 0 0 0.2368 -1.3515 4.2219 C 0 0 0.5357 -1.0771 2.9135 N 0 0 -2.5684 -4.4798 3.3676 N 0 0 -0.1627 0.4995 -5.7082 P 0 0 -1.2912 0.0169 -4.6625 O 0 0 -2.3049 0.8306 -3.7072 P 0 0 -1.3548 1.6727 -2.7101 O 0 0 -0.4086 1.1777 -1.4977 P 0 0 1.0209 1.9190 1.3228 C 0 0 1 0 0 0 0.9649 0.4873 1.2186 O 0 0 2.0817 2.1898 2.3722 C 0 0 2 0 0 0 1.4954 -0.1019 2.4220 C 0 0 1 0 0 0 1.8145 1.0670 3.3528 C 0 0 1 0 0 0 1.3477 2.5172 -0.0391 C 0 0 0.1982 2.5432 -0.8823 O 0 0 -1.4777 0.6919 -0.3849 O 0 0 0.5999 0.1365 -1.8897 O 0 0 -2.9294 1.9619 -4.6785 O 0 0 -3.3283 -0.0233 -3.0164 O 0 0 0.6103 -0.8547 -6.1310 O 0 0 -0.6746 1.3056 -6.8663 O 0 0 0.9225 1.2740 -4.7943 O 0 0 2.9445 0.8040 4.1660 O 0 0 1.9024 3.4622 2.9634 O 0 0 -1.0828 -3.2416 -0.6450 H 0 0 0.6925 -0.8288 5.0515 H 0 0 -3.1722 -5.1826 2.9635 H 0 0 -2.5446 -4.3578 4.3709 H 0 0 0.0342 2.2684 1.6532 H 0 0 3.0965 2.1307 1.9607 H 0 0 2.3945 -0.6708 2.1555 H 0 0 0.9785 1.3297 4.0116 H 0 0 2.1410 1.9580 -0.5462 H 0 0 1.6760 3.5556 0.0699 H 0 0 -2.1845 1.3117 -0.1056 H 0 0 -2.3206 2.5626 -5.1585 H 0 0 0.2011 -1.4452 -6.7985 H 0 0 1.3219 0.8033 -4.0321 H 0 0 3.6939 0.5884 3.5853 H 0 0 2.5316 3.5307 3.7016 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 225 > 5.93514 > -9.39829 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2469 -4.9695 3.6792 N 0 0 0.0219 -4.4984 3.6434 C 0 0 -2.2270 -4.2617 3.0467 C 0 0 0.4898 -3.3840 3.0490 N 0 0 -1.8434 -3.0792 2.3956 C 0 0 -0.5040 -2.7198 2.4389 C 0 0 -2.5694 -2.1528 1.6862 N 0 0 -1.6917 -1.2483 1.3084 C 0 0 -0.4253 -1.5512 1.7302 N 0 0 -3.5369 -4.7018 3.0554 N 0 0 -0.2769 3.9776 -3.1490 P 0 0 -1.0140 2.7823 -2.3591 O 0 0 -1.5831 1.3567 -2.8535 P 0 0 -0.4127 0.2911 -2.5325 O 0 0 1.0913 0.1703 -3.1091 P 0 0 1.2790 1.0141 0.0671 C 0 0 1 0 0 0 0.7938 -0.3432 0.1218 O 0 0 1.7659 1.3442 1.4737 C 0 0 2 0 0 0 0.7747 -0.7742 1.4934 C 0 0 1 0 0 0 0.8695 0.4849 2.3371 C 0 0 1 0 0 0 2.3999 1.1083 -0.9639 C 0 0 1.9219 1.2885 -2.2917 O 0 0 1.6173 -1.2483 -2.5391 O 0 0 1.1894 0.3071 -4.6013 O 0 0 -2.7136 1.0171 -1.7492 O 0 0 -2.0834 1.3404 -4.2684 O 0 0 0.0486 5.0805 -2.0143 O 0 0 0.9198 3.5596 -3.9531 O 0 0 -1.4422 4.6714 -4.0276 O 0 0 1.4437 0.2324 3.6068 O 0 0 1.6011 2.7225 1.7528 O 0 0 0.7593 -5.1004 4.1630 H 0 0 -1.9150 -0.3601 0.7366 H 0 0 -3.7717 -5.5609 3.5334 H 0 0 -4.2617 -4.1771 2.5848 H 0 0 0.4389 1.6548 -0.2238 H 0 0 2.8226 1.0870 1.6159 H 0 0 1.6371 -1.4346 1.6442 H 0 0 -0.1021 0.9674 2.4950 H 0 0 3.0443 0.2233 -0.9409 H 0 0 3.0251 1.9825 -0.7548 H 0 0 1.3465 -2.0722 -2.9971 H 0 0 -2.4754 1.0724 -0.8003 H 0 0 -0.6860 5.4251 -1.4633 H 0 0 -2.2499 4.9940 -3.5741 H 0 0 2.3079 -0.1924 3.4723 H 0 0 1.8216 2.8576 2.6903 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 226 > 5.94937 > -9.38406 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9870 -2.9952 4.3380 N 0 0 -2.7954 -1.7082 3.9647 C 0 0 -2.0210 -3.9123 4.0423 C 0 0 -1.7477 -1.1667 3.3146 N 0 0 -0.8828 -3.4477 3.3650 C 0 0 -0.8218 -2.0992 3.0441 C 0 0 0.2481 -4.0991 2.9339 N 0 0 0.9810 -3.1683 2.3620 C 0 0 0.3761 -1.9392 2.4016 N 0 0 -2.1688 -5.2385 4.4019 N 0 0 -1.3934 2.8116 -6.2404 P 0 0 -0.0112 2.0464 -5.9126 O 0 0 0.8621 1.9776 -4.5570 P 0 0 -0.0362 1.1065 -3.5385 O 0 0 0.2770 0.5600 -2.0521 P 0 0 0.0824 1.3546 1.2155 C 0 0 1 0 0 0 -0.0681 -0.0679 1.0681 O 0 0 0.6441 1.5491 2.6200 C 0 0 2 0 0 0 0.9394 -0.7193 1.8531 C 0 0 1 0 0 0 1.4190 0.2750 2.9103 C 0 0 1 0 0 0 1.0131 1.8744 0.1192 C 0 0 0.3455 1.8937 -1.1406 O 0 0 -1.1215 -0.1327 -1.6270 O 0 0 1.4690 -0.3497 -1.9747 O 0 0 2.0744 0.9807 -4.9435 O 0 0 1.2990 3.3113 -4.0238 O 0 0 -2.4977 2.1024 -5.2983 O 0 0 -1.3359 4.3057 -6.1116 O 0 0 -1.7779 2.2885 -7.7210 O 0 0 2.8191 0.4946 2.7696 O 0 0 -0.4566 1.6386 3.5242 O 0 0 -3.5946 -1.0221 4.2236 H 0 0 1.9495 -3.3242 1.9055 H 0 0 -3.0039 -5.5332 4.8894 H 0 0 -1.4509 -5.9158 4.1826 H 0 0 -0.9124 1.7988 1.0999 H 0 0 1.2308 2.4678 2.7174 H 0 0 1.7494 -1.0127 1.1741 H 0 0 1.2625 -0.0886 3.9313 H 0 0 1.9255 1.2801 0.0219 H 0 0 1.3053 2.9078 0.3325 H 0 0 -1.9475 0.3917 -1.6933 H 0 0 1.8590 0.0915 -5.2966 H 0 0 -2.5439 2.3532 -4.3510 H 0 0 -1.8510 1.3230 -7.8767 H 0 0 2.9895 0.8496 1.8816 H 0 0 -0.0897 1.7333 4.4200 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 227 > 5.95251 > -9.38092 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1387 -4.7852 2.1103 N 0 0 -1.5286 -4.1667 1.0723 C 0 0 -1.9004 -4.3310 3.3744 C 0 0 -0.6840 -3.1181 1.0959 N 0 0 -1.0284 -3.2395 3.5090 C 0 0 -0.4808 -2.6991 2.3553 C 0 0 -0.5772 -2.5657 4.6167 N 0 0 0.2314 -1.6386 4.1482 C 0 0 0.3021 -1.6542 2.7808 N 0 0 -2.4970 -4.9318 4.4666 N 0 0 0.4835 -0.0795 -4.7013 P 0 0 0.1769 1.3530 -4.0296 O 0 0 -1.1583 2.2545 -3.9630 P 0 0 -0.7555 3.5150 -3.0413 O 0 0 -0.5603 3.6690 -1.4465 P 0 0 0.4907 1.0512 0.6344 C 0 0 1 0 0 0 0.2900 -0.3565 0.8275 O 0 0 1.7736 1.3971 1.3714 C 0 0 2 0 0 0 1.1111 -0.8021 1.9267 C 0 0 1 0 0 0 1.6847 0.4638 2.5605 C 0 0 1 0 0 0 0.5305 1.3561 -0.8552 C 0 0 0.7126 2.7462 -1.0724 O 0 0 0.0240 5.1707 -1.3000 O 0 0 -1.7989 3.4150 -0.6365 O 0 0 -1.2560 2.8930 -5.4451 O 0 0 -2.3929 1.5260 -3.5183 O 0 0 -0.0601 0.0383 -6.2177 O 0 0 1.9098 -0.5331 -4.5869 O 0 0 -0.5805 -1.0735 -3.9980 O 0 0 2.9551 0.2374 3.1444 O 0 0 1.7916 2.7550 1.7681 O 0 0 -1.7514 -4.5709 0.0908 H 0 0 0.7833 -0.9385 4.7598 H 0 0 -3.1175 -5.7178 4.3283 H 0 0 -2.3163 -4.5968 5.4034 H 0 0 -0.3565 1.5826 1.0866 H 0 0 2.6666 1.1945 0.7681 H 0 0 1.9035 -1.4440 1.5216 H 0 0 1.0301 0.8940 3.3274 H 0 0 -0.3896 1.0051 -1.3350 H 0 0 1.3544 0.8196 -1.3385 H 0 0 0.8270 5.4169 -1.8063 H 0 0 -0.4874 3.3895 -5.7981 H 0 0 0.4959 0.4914 -6.8866 H 0 0 -1.5347 -0.8493 -4.0361 H 0 0 3.5444 -0.1253 2.4614 H 0 0 2.5717 2.8822 2.3346 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 228 > 5.95598 > -9.37745 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1843 -5.5361 3.6067 N 0 0 -0.7032 -4.9961 2.4630 C 0 0 -1.0978 -4.8102 4.7577 C 0 0 -0.1275 -3.7928 2.2769 N 0 0 -0.5112 -3.5379 4.6716 C 0 0 -0.0681 -3.1064 3.4294 C 0 0 -0.2663 -2.5868 5.6299 N 0 0 0.3212 -1.6002 4.9881 C 0 0 0.4356 -1.8475 3.6432 N 0 0 -1.5681 -5.3209 5.9526 N 0 0 -2.0786 2.4393 -5.9920 P 0 0 -0.6101 2.9855 -5.6082 O 0 0 -0.1222 3.9599 -4.4182 P 0 0 -0.1322 3.0399 -3.0928 O 0 0 0.6814 1.7050 -2.6907 P 0 0 0.1324 0.0321 0.7764 C 0 0 1 0 0 0 0.5092 -1.2201 1.3651 O 0 0 0.9196 1.0931 1.5257 C 0 0 2 0 0 0 1.0785 -0.9769 2.6685 C 0 0 1 0 0 0 0.9179 0.5215 2.9268 C 0 0 1 0 0 0 0.4146 0.0035 -0.7187 C 0 0 -0.0018 1.2258 -1.3068 O 0 0 0.1833 0.6089 -3.7699 O 0 0 2.1712 1.8835 -2.6308 O 0 0 1.4497 4.1749 -4.7279 O 0 0 -0.9068 5.2342 -4.2982 O 0 0 -2.5603 1.5820 -4.7106 O 0 0 -3.0499 3.4948 -6.4337 O 0 0 -1.7798 1.3068 -7.1064 O 0 0 1.9834 1.0463 3.7001 O 0 0 0.2781 2.3524 1.4708 O 0 0 -0.7957 -5.6167 1.5781 H 0 0 0.6788 -0.6896 5.4486 H 0 0 -1.9827 -6.2424 5.9726 H 0 0 -1.4995 -4.7837 6.8063 H 0 0 -0.9443 0.1792 0.9349 H 0 0 1.9399 1.2008 1.1380 H 0 0 2.1318 -1.2812 2.6423 H 0 0 -0.0208 0.7635 3.4392 H 0 0 -0.1313 -0.8202 -1.1914 H 0 0 1.4803 -0.1703 -0.9066 H 0 0 -0.7785 0.4443 -3.8678 H 0 0 2.0255 3.3876 -4.8299 H 0 0 -2.9068 2.0565 -3.9251 H 0 0 -1.1603 0.5786 -6.8875 H 0 0 2.8191 0.8383 3.2488 H 0 0 0.7715 2.9559 2.0522 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 229 > 5.98828 > -9.34515 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6895 -4.9176 2.2890 N 0 0 0.8533 -3.9032 1.4081 C 0 0 0.0197 -4.6721 3.4516 C 0 0 0.4370 -2.6267 1.5080 N 0 0 -0.4572 -3.3677 3.6538 C 0 0 -0.2159 -2.4264 2.6630 C 0 0 -1.1563 -2.8067 4.6954 N 0 0 -1.3398 -1.5517 4.3461 C 0 0 -0.7857 -1.2701 3.1240 N 0 0 -0.1751 -5.6747 4.3823 N 0 0 0.1082 0.3980 -4.8199 P 0 0 -0.6294 1.3486 -3.7489 O 0 0 -0.8718 2.9407 -3.6775 P 0 0 0.5062 3.5561 -3.0987 O 0 0 1.2727 3.2968 -1.6986 P 0 0 0.2047 0.8070 0.5326 C 0 0 1 0 0 0 0.4239 0.2861 1.8510 O 0 0 -1.1837 0.3409 0.1046 C 0 0 2 0 0 0 -0.8428 0.0276 2.4717 C 0 0 1 0 0 0 -1.9320 0.1224 1.4050 C 0 0 1 0 0 0 0.3772 2.3245 0.5782 C 0 0 0.0792 2.8888 -0.6878 O 0 0 2.0642 1.9105 -1.9546 O 0 0 2.1372 4.4312 -1.2317 O 0 0 -0.8763 3.4118 -5.2240 O 0 0 -2.0962 3.3440 -2.9075 O 0 0 0.3283 -1.0015 -4.0430 O 0 0 -0.5952 0.2679 -6.1396 O 0 0 1.6030 1.0021 -4.9289 O 0 0 -2.7855 1.2288 1.6807 O 0 0 -1.0398 -0.9115 -0.5646 O 0 0 1.3921 -4.1538 0.5007 H 0 0 -1.8634 -0.8076 4.9310 H 0 0 0.1829 -6.6028 4.2021 H 0 0 -0.6734 -5.4901 5.2426 H 0 0 0.9711 0.3791 -0.1227 H 0 0 -1.6777 1.0305 -0.5859 H 0 0 -0.9774 0.7766 3.2615 H 0 0 -2.5724 -0.7659 1.3794 H 0 0 1.3989 2.5812 0.8819 H 0 0 -0.2811 2.7817 1.3229 H 0 0 2.9454 1.9449 -2.3840 H 0 0 -0.1033 3.1968 -5.7881 H 0 0 -0.4234 -1.6276 -3.9721 H 0 0 2.1406 1.0804 -4.1134 H 0 0 -2.2472 2.0366 1.7061 H 0 0 -1.9306 -1.2139 -0.8109 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 230 > 6.20632 > -9.12711 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8499 -3.6168 1.8419 N 0 0 -2.3900 -2.5814 1.1009 C 0 0 -2.1120 -4.0361 2.9103 C 0 0 -1.2603 -1.8669 1.2629 N 0 0 -0.9116 -3.3552 3.1656 C 0 0 -0.5633 -2.3117 2.3199 C 0 0 0.0398 -3.5235 4.1430 N 0 0 0.9450 -2.5996 3.9017 C 0 0 0.6267 -1.8405 2.8063 N 0 0 -2.5419 -5.0851 3.7014 N 0 0 -2.0492 4.1048 -3.2784 P 0 0 -1.4241 2.6599 -2.9317 O 0 0 -0.2592 1.7899 -3.6303 P 0 0 -0.1772 0.4479 -2.7395 O 0 0 0.8325 -0.8089 -2.7813 P 0 0 1.2093 0.3286 0.2366 C 0 0 1 0 0 0 1.5996 -0.8946 0.8842 O 0 0 1.2586 1.4004 1.3151 C 0 0 2 0 0 0 1.4194 -0.7336 2.3038 C 0 0 1 0 0 0 0.7794 0.6321 2.5288 C 0 0 1 0 0 0 2.1382 0.6232 -0.9318 C 0 0 2.1376 -0.3962 -1.9242 O 0 0 0.0976 -1.9229 -1.8670 O 0 0 1.1461 -1.3022 -4.1655 O 0 0 -0.9341 1.2828 -5.0091 O 0 0 1.0445 2.5124 -3.8072 O 0 0 -2.4479 4.0312 -4.8420 O 0 0 -3.1666 4.5393 -2.3750 O 0 0 -0.7717 5.0963 -3.2653 O 0 0 1.2183 1.2270 3.7379 O 0 0 0.4208 2.4998 1.0110 O 0 0 -3.0165 -2.2898 0.2649 H 0 0 1.8422 -2.4342 4.4828 H 0 0 -3.4139 -5.5488 3.4863 H 0 0 -1.9956 -5.3891 4.4961 H 0 0 0.1838 0.2031 -0.1246 H 0 0 2.2752 1.7799 1.4710 H 0 0 2.4102 -0.8010 2.7690 H 0 0 -0.3151 0.5904 2.5622 H 0 0 3.1713 0.6957 -0.5752 H 0 0 1.8864 1.5778 -1.4017 H 0 0 -0.1545 -1.7160 -0.9434 H 0 0 -1.7854 0.7973 -4.9688 H 0 0 -3.2890 3.5964 -5.0978 H 0 0 -0.0042 4.8873 -3.8393 H 0 0 2.1883 1.2889 3.7130 H 0 0 -0.4826 2.1664 0.8765 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 231 > 6.21339 > -9.12004 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9725 -5.5609 3.9153 N 0 0 -0.4334 -5.1111 2.7587 C 0 0 -1.0621 -4.7030 4.9712 C 0 0 0.0470 -3.8857 2.4741 N 0 0 -0.5824 -3.3977 4.7790 C 0 0 -0.0629 -3.0689 3.5342 C 0 0 -0.5127 -2.3243 5.6309 N 0 0 0.0452 -1.3650 4.9255 C 0 0 0.3064 -1.7508 3.6342 N 0 0 -1.6006 -5.1167 6.1751 N 0 0 -2.3098 2.9064 -5.8301 P 0 0 -1.1435 3.8310 -5.2059 O 0 0 0.3146 3.4678 -4.6168 P 0 0 0.0379 2.3300 -3.5073 O 0 0 1.0417 1.4001 -2.6528 P 0 0 0.1384 -0.3609 0.5007 C 0 0 1 0 0 0 0.6397 -1.4322 1.3120 O 0 0 0.6239 0.9163 1.1629 C 0 0 2 0 0 0 0.9546 -0.9241 2.6241 C 0 0 1 0 0 0 0.5253 0.5438 2.6262 C 0 0 1 0 0 0 0.6231 -0.5328 -0.9313 C 0 0 0.0638 0.4778 -1.7559 O 0 0 1.6342 0.3756 -3.7552 O 0 0 2.0838 2.1587 -1.8829 O 0 0 1.0253 2.6638 -5.8262 O 0 0 1.0938 4.6498 -4.1177 O 0 0 -3.5266 3.9302 -6.1142 O 0 0 -1.8891 2.0972 -7.0222 O 0 0 -2.8326 2.0368 -4.5724 O 0 0 1.3823 1.3460 3.4215 O 0 0 -0.2071 2.0153 0.8422 O 0 0 -0.3830 -5.8362 1.9536 H 0 0 0.2784 -0.3770 5.2982 H 0 0 -1.9331 -6.0663 6.2732 H 0 0 -1.6670 -4.4799 6.9574 H 0 0 -0.9590 -0.3999 0.5146 H 0 0 1.6555 1.1604 0.8826 H 0 0 2.0330 -1.0420 2.7847 H 0 0 -0.4991 0.6831 2.9919 H 0 0 0.3093 -1.5071 -1.3213 H 0 0 1.7186 -0.5182 -0.9763 H 0 0 1.0077 -0.1425 -4.3038 H 0 0 0.5710 1.8828 -6.2080 H 0 0 -4.3093 3.6101 -6.6111 H 0 0 -3.1227 2.5045 -3.7605 H 0 0 2.2913 1.2369 3.0941 H 0 0 0.0846 2.7681 1.3842 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 232 > 6.23274 > -9.10069 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8383 -4.8231 1.4732 N 0 0 -0.4062 -3.7793 0.7282 C 0 0 -1.0128 -4.6423 2.8139 C 0 0 -0.1077 -2.5287 1.1263 N 0 0 -0.7287 -3.3680 3.3306 C 0 0 -0.2932 -2.3887 2.4480 C 0 0 -0.8002 -2.8708 4.6092 N 0 0 -0.4181 -1.6164 4.5090 C 0 0 -0.0999 -1.2736 3.2189 N 0 0 -1.4504 -5.6788 3.6172 N 0 0 0.0908 0.3959 -5.1140 P 0 0 -0.6145 1.7503 -4.5877 O 0 0 -1.3544 2.0982 -3.1963 P 0 0 -0.1815 2.0932 -2.0921 O 0 0 1.0764 3.0650 -1.8179 P 0 0 0.8100 0.7219 0.6044 C 0 0 1 0 0 0 1.2598 -0.0677 1.7210 O 0 0 -0.6532 1.0637 0.8766 C 0 0 2 0 0 0 0.3420 0.0529 2.8144 C 0 0 1 0 0 0 -0.7974 0.9679 2.3813 C 0 0 1 0 0 0 1.7146 1.9511 0.4891 C 0 0 2.0505 2.1841 -0.8757 O 0 0 1.8551 3.0711 -3.2356 O 0 0 0.7196 4.4270 -1.2987 O 0 0 -1.7372 3.6612 -3.3508 O 0 0 -2.5173 1.2068 -2.8700 O 0 0 -1.0656 -0.7237 -4.9686 O 0 0 0.7123 0.4962 -6.4757 O 0 0 1.1246 0.0149 -3.9306 O 0 0 -0.6339 2.2534 2.9740 O 0 0 -1.4650 0.0644 0.2638 O 0 0 -0.2844 -3.9789 -0.3309 H 0 0 -0.3541 -0.9121 5.3275 H 0 0 -1.6413 -6.5839 3.2092 H 0 0 -1.5761 -5.5442 4.6115 H 0 0 0.9131 0.0961 -0.2899 H 0 0 -0.9480 2.0336 0.4654 H 0 0 0.9019 0.4662 3.6619 H 0 0 -1.7795 0.5980 2.6938 H 0 0 2.6574 1.7909 1.0229 H 0 0 1.2589 2.8538 0.9066 H 0 0 2.6175 3.6766 -3.3542 H 0 0 -1.0290 4.3037 -3.5693 H 0 0 -1.7715 -0.7673 -5.6481 H 0 0 1.7503 -0.7274 -4.0699 H 0 0 0.2807 2.5471 2.8291 H 0 0 -2.3921 0.2799 0.4627 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 233 > 6.29737 > -9.03606 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8037 -2.1191 6.3151 N 0 0 -1.8768 -1.1542 5.3692 C 0 0 -1.3198 -3.3446 5.9626 C 0 0 -1.5289 -1.2213 4.0704 N 0 0 -0.9268 -3.5188 4.6265 C 0 0 -1.0578 -2.4396 3.7631 C 0 0 -0.4092 -4.6073 3.9671 N 0 0 -0.2291 -4.2016 2.7291 C 0 0 -0.6087 -2.8950 2.5524 N 0 0 -1.2261 -4.3627 6.8927 N 0 0 0.5520 2.5698 -6.3926 P 0 0 0.1255 3.6287 -5.2547 O 0 0 0.8201 4.0935 -3.8756 P 0 0 0.1265 3.2024 -2.7242 O 0 0 -0.1223 1.6180 -2.5605 P 0 0 -1.0766 0.0353 0.7936 C 0 0 1 0 0 0 -1.5958 -1.2427 1.1931 O 0 0 0.3950 0.0388 1.1948 C 0 0 2 0 0 0 -0.5137 -2.1821 1.2885 C 0 0 1 0 0 0 0.7988 -1.4195 1.1153 C 0 0 1 0 0 0 -1.3073 0.1991 -0.7063 C 0 0 -0.8463 1.4758 -1.1223 O 0 0 -1.3070 1.3099 -3.6175 O 0 0 1.1080 0.7745 -2.7318 O 0 0 2.3218 3.5000 -3.9642 O 0 0 0.7582 5.5721 -3.6224 O 0 0 1.7986 3.2613 -7.1534 O 0 0 0.8189 1.1747 -5.9094 O 0 0 -0.6445 2.6761 -7.4750 O 0 0 1.3245 -1.7094 -0.1768 O 0 0 0.4897 0.4776 2.5476 O 0 0 -2.2685 -0.1997 5.7036 H 0 0 0.1708 -4.8023 1.9234 H 0 0 -1.5190 -4.1966 7.8457 H 0 0 -0.8677 -5.2707 6.6295 H 0 0 -1.6308 0.8116 1.3337 H 0 0 1.0025 0.7090 0.5795 H 0 0 -0.6622 -2.9255 0.4958 H 0 0 1.5566 -1.7056 1.8525 H 0 0 -2.3777 0.1292 -0.9297 H 0 0 -0.8194 -0.5979 -1.2776 H 0 0 -2.1370 1.8295 -3.5622 H 0 0 2.4439 2.5372 -4.1075 H 0 0 2.6858 3.2267 -6.7367 H 0 0 -0.8633 3.5539 -7.8540 H 0 0 2.1273 -1.1726 -0.2915 H 0 0 1.4276 0.4374 2.8012 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 234 > 6.36083 > -8.9726 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0107 -4.5194 0.7202 N 0 0 -0.3446 -3.6939 -0.1211 C 0 0 -1.2181 -4.1153 2.0068 C 0 0 0.1725 -2.4761 0.1293 N 0 0 -0.7196 -2.8546 2.3701 C 0 0 -0.0521 -2.1176 1.4031 C 0 0 -0.7689 -2.1618 3.5561 N 0 0 -0.1561 -1.0229 3.3133 C 0 0 0.3097 -0.9537 2.0274 N 0 0 -1.8974 -4.9207 2.9011 N 0 0 -2.0157 -0.3019 -4.2251 P 0 0 -0.6881 0.6109 -4.1410 O 0 0 0.3981 0.8129 -2.9647 P 0 0 -0.4702 1.1971 -1.6628 O 0 0 -1.0953 2.5880 -1.1370 P 0 0 0.7698 2.4878 1.4817 C 0 0 1 0 0 0 0.0510 1.2502 1.3469 O 0 0 1.9227 2.1514 2.4215 C 0 0 2 0 0 0 0.9898 0.1685 1.4145 C 0 0 1 0 0 0 2.2201 0.6817 2.1649 C 0 0 1 0 0 0 1.2299 2.9552 0.0985 C 0 0 0.1581 3.4974 -0.6719 O 0 0 -1.5942 3.3181 -2.4924 O 0 0 -2.1775 2.4359 -0.1068 O 0 0 0.9015 -0.6905 -2.6477 O 0 0 1.5014 1.7759 -3.2933 O 0 0 -2.6684 0.0534 -5.6592 O 0 0 -1.7937 -1.7678 -3.9910 O 0 0 -3.0319 0.3888 -3.1744 O 0 0 3.3813 0.5361 1.3538 O 0 0 1.4452 2.2967 3.7590 O 0 0 -0.2115 -4.0639 -1.1321 H 0 0 -0.0231 -0.2198 4.0253 H 0 0 -2.2447 -5.8207 2.5992 H 0 0 -2.0517 -4.6186 3.8534 H 0 0 0.0785 3.2195 1.9137 H 0 0 2.7820 2.8169 2.2946 H 0 0 1.2457 -0.1185 0.3881 H 0 0 2.4158 0.1265 3.0877 H 0 0 1.6885 2.1515 -0.4825 H 0 0 1.9681 3.7565 0.2035 H 0 0 -0.9485 3.4673 -3.2155 H 0 0 0.2374 -1.3752 -2.4187 H 0 0 -2.2980 -0.3651 -6.4651 H 0 0 -3.2329 1.3443 -3.2681 H 0 0 3.2651 1.0653 0.5478 H 0 0 2.1738 2.0531 4.3552 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 235 > 6.39454 > -8.93889 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.4996 -3.5767 2.9658 N 0 0 -3.2911 -2.7888 1.8849 C 0 0 -2.4817 -3.7476 3.8584 C 0 0 -2.1793 -2.1131 1.5389 N 0 0 -1.2753 -3.0834 3.5882 C 0 0 -1.2062 -2.3054 2.4433 C 0 0 -0.0804 -3.0494 4.2641 N 0 0 0.7002 -2.2708 3.5435 C 0 0 0.0616 -1.7782 2.4388 N 0 0 -2.6456 -4.5446 4.9753 N 0 0 1.8717 2.3662 -3.9452 P 0 0 0.2825 2.4537 -4.2063 O 0 0 -0.7885 1.3137 -4.6013 P 0 0 -1.2260 0.6379 -3.2049 O 0 0 -1.5406 1.2187 -1.7334 P 0 0 0.6151 1.4142 1.1378 C 0 0 1 0 0 0 -0.2293 0.2700 1.3537 O 0 0 1.9793 0.8653 0.7494 C 0 0 2 0 0 0 0.5924 -0.9126 1.4049 C 0 0 1 0 0 0 2.0248 -0.4134 1.5606 C 0 0 1 0 0 0 -0.0242 2.3340 0.1047 C 0 0 -0.1034 1.6897 -1.1621 O 0 0 -2.3136 2.6121 -2.0112 O 0 0 -2.2890 0.2661 -0.8463 O 0 0 -2.0943 2.1570 -5.0459 O 0 0 -0.3112 0.3411 -5.6406 O 0 0 2.2854 3.8386 -3.4257 O 0 0 2.3125 1.2441 -3.0518 O 0 0 2.4993 2.3074 -5.4342 O 0 0 2.9695 -1.3325 1.0440 O 0 0 3.0102 1.7632 1.1142 O 0 0 -4.1332 -2.6897 1.2085 H 0 0 1.7285 -2.0414 3.7853 H 0 0 -3.5304 -5.0067 5.1343 H 0 0 -1.8892 -4.6702 5.6343 H 0 0 0.6758 1.9569 2.0897 H 0 0 2.0654 0.6551 -0.3217 H 0 0 0.4677 -1.4548 0.4583 H 0 0 2.2960 -0.1891 2.5981 H 0 0 0.5749 3.2410 -0.0220 H 0 0 -1.0281 2.6286 0.4291 H 0 0 -1.8547 3.3140 -2.5195 H 0 0 -2.4789 2.8129 -4.4277 H 0 0 2.1168 4.0746 -2.4887 H 0 0 2.2695 3.0149 -6.0736 H 0 0 2.7430 -1.5148 0.1162 H 0 0 3.8573 1.3114 0.9597 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 236 > 6.47642 > -8.85701 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2203 -4.6197 4.6802 N 0 0 -0.3236 -3.6622 5.0156 C 0 0 -1.9186 -4.4849 3.5156 C 0 0 0.0029 -2.5417 4.3436 N 0 0 -1.6522 -3.3470 2.7384 C 0 0 -0.7038 -2.4493 3.2066 C 0 0 -2.1728 -2.9183 1.5408 N 0 0 -1.5570 -1.7833 1.2865 C 0 0 -0.6522 -1.4596 2.2627 N 0 0 -2.8455 -5.4356 3.1316 N 0 0 1.0168 -0.1309 -6.0271 P 0 0 1.0620 1.0312 -4.9101 O 0 0 0.0492 1.3773 -3.7026 P 0 0 0.6455 2.7271 -3.0474 O 0 0 0.1679 3.5827 -1.7640 P 0 0 0.3702 1.3373 0.6366 C 0 0 1 0 0 0 0.6959 -0.0175 0.9868 O 0 0 0.1253 2.0577 1.9531 C 0 0 2 0 0 0 0.1893 -0.2779 2.3090 C 0 0 1 0 0 0 -0.5544 0.9731 2.7624 C 0 0 1 0 0 0 1.4993 1.9285 -0.1934 C 0 0 1.2331 3.2626 -0.5913 O 0 0 0.5517 5.0989 -2.1810 O 0 0 -1.2766 3.4096 -1.3935 O 0 0 -1.2843 1.8874 -4.4614 O 0 0 -0.1798 0.2501 -2.7384 O 0 0 1.1885 -1.5100 -5.2034 O 0 0 -0.1975 -0.0931 -6.9098 O 0 0 2.4134 0.0111 -6.8266 O 0 0 -0.4168 1.1925 4.1557 O 0 0 -0.7106 3.1854 1.7808 O 0 0 0.2010 -3.8208 5.9517 H 0 0 -1.7274 -1.1597 0.4194 H 0 0 -3.0080 -6.2411 3.7203 H 0 0 -3.3633 -5.3336 2.2694 H 0 0 -0.5503 1.3176 0.0415 H 0 0 1.0604 2.3817 2.4252 H 0 0 1.0494 -0.5054 2.9493 H 0 0 -1.6271 0.9326 2.5395 H 0 0 1.7037 1.3093 -1.0725 H 0 0 2.4299 1.9307 0.3856 H 0 0 1.4755 5.2967 -2.4445 H 0 0 -1.2088 2.6179 -5.1115 H 0 0 1.9664 -1.6180 -4.6159 H 0 0 3.2539 -0.0198 -6.3222 H 0 0 0.5315 1.2407 4.3647 H 0 0 -0.9238 3.5277 2.6656 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 237 > 6.48617 > -8.84726 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1705 -4.0857 2.5566 N 0 0 -2.7615 -3.2418 1.5801 C 0 0 -2.4951 -4.0921 3.7424 C 0 0 -1.7415 -2.3630 1.6002 N 0 0 -1.4110 -3.2094 3.8659 C 0 0 -1.1076 -2.3989 2.7830 C 0 0 -0.5376 -2.9759 4.8994 N 0 0 0.2829 -2.0476 4.4529 C 0 0 -0.0289 -1.6492 3.1820 N 0 0 -2.8724 -4.9376 4.7685 N 0 0 -0.1553 2.6442 -6.6533 P 0 0 0.1700 2.1856 -5.1423 O 0 0 0.4274 0.7372 -4.4812 P 0 0 0.5956 1.0255 -2.9025 O 0 0 -0.2951 1.8818 -1.8640 P 0 0 0.3350 1.6076 1.9639 C 0 0 1 0 0 0 -0.2987 0.3149 1.9426 O 0 0 1.8247 1.3483 2.1316 C 0 0 2 0 0 0 0.6596 -0.6801 2.3524 C 0 0 1 0 0 0 1.8143 0.0933 2.9796 C 0 0 1 0 0 0 -0.0417 2.3693 0.6998 C 0 0 0.4488 1.6784 -0.4440 O 0 0 0.0338 3.4153 -2.2584 O 0 0 -1.7561 1.5351 -1.8693 O 0 0 -1.0113 0.0067 -4.5829 O 0 0 1.5587 -0.0379 -5.0921 O 0 0 -1.4407 1.7719 -7.0960 O 0 0 -0.3203 4.1248 -6.8362 O 0 0 1.0478 2.0042 -7.5236 O 0 0 3.0388 -0.6117 2.8916 O 0 0 2.4551 2.4283 2.7945 O 0 0 -3.3331 -3.2796 0.6590 H 0 0 1.1124 -1.6414 5.0148 H 0 0 -3.6613 -5.5568 4.6426 H 0 0 -2.3687 -4.9407 5.6452 H 0 0 -0.0624 2.1525 2.8294 H 0 0 2.3397 1.1793 1.1791 H 0 0 0.9902 -1.2238 1.4578 H 0 0 1.6412 0.3517 4.0302 H 0 0 0.3891 3.3749 0.7081 H 0 0 -1.1315 2.4488 0.6274 H 0 0 0.9699 3.7065 -2.2857 H 0 0 -1.7969 0.4526 -4.2006 H 0 0 -2.3321 2.0562 -6.8015 H 0 0 1.2134 1.0391 -7.4662 H 0 0 3.2071 -0.8155 1.9559 H 0 0 3.3669 2.1546 2.9931 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 238 > 6.52647 > -8.80696 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9076 -2.7375 5.0213 N 0 0 -2.8001 -1.9170 3.9501 C 0 0 -1.9326 -3.6678 5.2341 C 0 0 -1.8317 -1.8759 3.0155 N 0 0 -0.8738 -3.7073 4.3135 C 0 0 -0.8948 -2.8052 3.2589 C 0 0 0.2424 -4.5057 4.2451 N 0 0 0.8875 -4.0999 3.1728 C 0 0 0.2364 -3.0753 2.5366 N 0 0 -1.9984 -4.5282 6.3138 N 0 0 1.3137 5.0964 -3.6181 P 0 0 0.5543 4.3235 -4.8112 O 0 0 -0.5147 3.1164 -4.8244 P 0 0 0.0951 2.0138 -3.8165 O 0 0 -0.4749 0.5833 -3.3321 P 0 0 -0.2765 -0.9431 -0.1849 C 0 0 1 0 0 0 -0.4089 -2.2240 0.4490 O 0 0 0.5233 -0.0758 0.7810 C 0 0 2 0 0 0 0.7072 -2.4194 1.3292 C 0 0 1 0 0 0 1.3549 -1.0592 1.5841 C 0 0 1 0 0 0 0.3831 -1.1446 -1.5480 C 0 0 0.5759 0.0995 -2.2036 O 0 0 -1.8007 0.9738 -2.4928 O 0 0 -0.7084 -0.3944 -4.4476 O 0 0 -1.7846 3.7098 -4.0194 O 0 0 -0.8419 2.5938 -6.1931 O 0 0 0.1633 5.9147 -2.8336 O 0 0 2.1624 4.2248 -2.7385 O 0 0 2.1399 6.2591 -4.3799 O 0 0 2.7028 -1.0690 1.1249 O 0 0 -0.4018 0.5679 1.6574 O 0 0 -3.6025 -1.1972 3.8297 H 0 0 1.8225 -4.5075 2.8125 H 0 0 -2.7786 -4.4684 6.9537 H 0 0 -1.2754 -5.2178 6.4686 H 0 0 -1.2839 -0.5370 -0.3283 H 0 0 1.1057 0.7034 0.2803 H 0 0 1.3962 -3.1142 0.8338 H 0 0 1.3913 -0.8062 2.6489 H 0 0 -0.2291 -1.8118 -2.1657 H 0 0 1.3563 -1.6359 -1.4553 H 0 0 -1.7241 1.6269 -1.7651 H 0 0 -1.6569 4.0434 -3.1065 H 0 0 -0.3588 5.4562 -2.1418 H 0 0 1.6543 6.8797 -4.9639 H 0 0 2.7048 -1.2713 0.1750 H 0 0 0.1153 1.1011 2.2854 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 239 > 6.59917 > -8.73426 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6456 -5.3263 1.4234 N 0 0 -1.0497 -4.6225 0.4324 C 0 0 -1.4367 -4.9419 2.7155 C 0 0 -0.2454 -3.5469 0.5297 N 0 0 -0.6108 -3.8261 2.9257 C 0 0 -0.0712 -3.1951 1.8138 C 0 0 -0.1989 -3.2064 4.0790 N 0 0 0.5826 -2.2260 3.6800 C 0 0 0.6698 -2.1526 2.3135 N 0 0 -2.0160 -5.6338 3.7629 N 0 0 -1.8026 3.7740 -1.0947 P 0 0 -1.5690 4.0892 -2.6583 O 0 0 -0.5253 3.4980 -3.7359 P 0 0 -0.9481 1.9559 -3.9263 O 0 0 -0.1842 0.5589 -3.6772 P 0 0 0.7695 0.5038 0.1316 C 0 0 1 0 0 0 0.8171 -0.9225 0.3080 O 0 0 1.8611 1.0560 1.0272 C 0 0 2 0 0 0 1.4882 -1.2227 1.5494 C 0 0 1 0 0 0 1.7620 0.1253 2.2162 C 0 0 1 0 0 0 0.9693 0.8444 -1.3374 C 0 0 -0.1447 0.3547 -2.0747 O 0 0 -1.2836 -0.5316 -4.1481 O 0 0 1.1359 0.4312 -4.3813 O 0 0 -1.0117 4.1821 -5.1188 O 0 0 0.9211 3.7344 -3.4142 O 0 0 -2.3892 2.2697 -1.0591 O 0 0 -0.5981 3.9993 -0.2292 O 0 0 -3.0827 4.6851 -0.7152 O 0 0 2.9636 0.1125 2.9674 O 0 0 1.6033 2.3992 1.3853 O 0 0 -1.2479 -4.9734 -0.5747 H 0 0 1.1053 -1.5463 4.3389 H 0 0 -2.6021 -6.4345 3.5699 H 0 0 -1.8574 -5.3488 4.7198 H 0 0 -0.2239 0.8396 0.4549 H 0 0 2.8503 1.0005 0.5572 H 0 0 2.4148 -1.7602 1.3142 H 0 0 0.9512 0.4435 2.8822 H 0 0 1.8742 0.3655 -1.7257 H 0 0 1.0419 1.9252 -1.4776 H 0 0 -2.1773 -0.5056 -3.7448 H 0 0 -1.9474 4.0787 -5.3939 H 0 0 -2.5107 1.8282 -0.1918 H 0 0 -3.9039 4.5898 -1.2429 H 0 0 3.6886 -0.1582 2.3788 H 0 0 2.2685 2.6568 2.0462 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 240 > 6.62386 > -8.70957 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.5726 -3.5401 2.5115 N 0 0 -3.4915 -2.4338 1.7356 C 0 0 -2.4382 -4.0029 3.1111 C 0 0 -2.4117 -1.6799 1.4544 N 0 0 -1.2533 -3.2874 2.8783 C 0 0 -1.3198 -2.1639 2.0677 C 0 0 0.0331 -3.4949 3.3096 N 0 0 0.7368 -2.5245 2.7663 C 0 0 -0.0405 -1.6661 2.0338 N 0 0 -2.4682 -5.1315 3.9085 N 0 0 0.9052 1.2997 -5.5988 P 0 0 0.2077 1.1916 -4.1492 O 0 0 0.8151 0.9916 -2.6682 P 0 0 -0.4756 0.9871 -1.6998 O 0 0 -1.4279 2.1778 -1.1689 P 0 0 0.0727 1.7433 1.8132 C 0 0 1 0 0 0 -0.5784 0.5330 1.4021 O 0 0 1.5244 1.5780 1.4093 C 0 0 2 0 0 0 0.4096 -0.5112 1.2728 C 0 0 1 0 0 0 1.7394 0.1084 1.7043 C 0 0 1 0 0 0 -0.6342 2.9596 1.2262 C 0 0 -0.4906 3.0551 -0.1862 O 0 0 -1.5915 3.1296 -2.4672 O 0 0 -2.7335 1.7143 -0.5893 O 0 0 1.2934 -0.5525 -2.6584 O 0 0 1.8838 1.9761 -2.2933 O 0 0 1.8921 0.0244 -5.6925 O 0 0 -0.0525 1.4287 -6.7476 O 0 0 1.9225 2.5477 -5.4483 O 0 0 2.8299 -0.4175 0.9679 O 0 0 2.3676 2.4045 2.1885 O 0 0 -4.4223 -2.1127 1.2805 H 0 0 1.8057 -2.4034 2.8756 H 0 0 -3.3417 -5.6199 4.0503 H 0 0 -1.6257 -5.4706 4.3524 H 0 0 -0.0155 1.8008 2.9062 H 0 0 1.6987 1.8000 0.3528 H 0 0 0.4305 -0.8347 0.2255 H 0 0 1.9526 -0.0350 2.7698 H 0 0 -0.2082 3.8737 1.6523 H 0 0 -1.7005 2.9440 1.4739 H 0 0 -0.7851 3.4642 -2.9142 H 0 0 0.6459 -1.2500 -2.8954 H 0 0 1.5146 -0.8531 -5.9151 H 0 0 2.5872 2.5319 -4.7273 H 0 0 2.6547 -0.2776 0.0218 H 0 0 3.2861 2.1638 1.9785 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 241 > 6.64144 > -8.69199 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6231 -5.1965 5.1435 N 0 0 -1.8251 -5.2288 3.8053 C 0 0 -1.1597 -4.0445 5.7088 C 0 0 -1.6323 -4.2496 2.9009 N 0 0 -0.9226 -2.9606 4.8496 C 0 0 -1.1786 -3.1363 3.4977 C 0 0 -0.4605 -1.6892 5.0918 N 0 0 -0.4334 -1.1037 3.9136 C 0 0 -0.8669 -1.9363 2.9166 N 0 0 -0.9375 -3.9632 7.0702 N 0 0 1.6173 3.2026 -6.3095 P 0 0 2.0461 3.5724 -4.8007 O 0 0 1.5025 3.1209 -3.3513 P 0 0 -0.0933 2.9667 -3.5297 O 0 0 -1.2495 2.4760 -2.5165 P 0 0 -0.6819 0.4050 0.3721 C 0 0 1 0 0 0 -1.4538 -0.2821 1.3667 O 0 0 0.6688 -0.3008 0.3195 C 0 0 2 0 0 0 -0.9620 -1.6239 1.5008 C 0 0 1 0 0 0 0.3785 -1.7184 0.7736 C 0 0 1 0 0 0 -1.4608 0.3890 -0.9406 C 0 0 -0.7217 1.0576 -1.9504 O 0 0 -1.0999 3.4824 -1.2592 O 0 0 -2.6227 2.4421 -3.1235 O 0 0 2.0239 1.5974 -3.2044 O 0 0 1.9234 4.0222 -2.2266 O 0 0 0.1335 3.8179 -6.4865 O 0 0 2.5892 3.6421 -7.3660 O 0 0 1.3523 1.6081 -6.2818 O 0 0 0.2701 -2.5939 -0.3437 O 0 0 1.5214 0.3215 1.2808 O 0 0 -2.1932 -6.1694 3.4106 H 0 0 -0.1120 -0.0879 3.7279 H 0 0 -1.1223 -4.7669 7.6547 H 0 0 -0.5942 -3.1087 7.4875 H 0 0 -0.5619 1.4440 0.7002 H 0 0 1.1549 -0.2294 -0.6578 H 0 0 -1.7155 -2.2914 1.0676 H 0 0 1.1715 -2.1262 1.4093 H 0 0 -2.4391 0.8639 -0.7988 H 0 0 -1.6700 -0.6286 -1.2812 H 0 0 -0.2264 3.5655 -0.8210 H 0 0 1.8015 0.9458 -3.9020 H 0 0 0.0381 4.7718 -6.6936 H 0 0 0.6679 1.2538 -5.6755 H 0 0 -0.4467 -2.2801 -0.9180 H 0 0 2.3739 -0.1465 1.2591 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 242 > 6.76318 > -8.57025 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8298 -5.0876 2.4686 N 0 0 -1.0874 -4.4987 1.5024 C 0 0 -1.8225 -4.5459 3.7206 C 0 0 -0.3079 -3.4045 1.5897 N 0 0 -1.0375 -3.3989 3.9176 C 0 0 -0.3344 -2.8967 2.8323 C 0 0 -0.8065 -2.6367 5.0355 N 0 0 0.0241 -1.6950 4.6419 C 0 0 0.3157 -1.7838 3.3055 N 0 0 -2.5590 -5.1151 4.7424 N 0 0 -1.3231 2.3619 -6.3538 P 0 0 -0.1536 1.5182 -5.6335 O 0 0 0.0774 1.0762 -4.0993 P 0 0 -0.0020 2.4527 -3.2644 O 0 0 -0.2178 2.7786 -1.7001 P 0 0 0.7078 0.6249 0.8803 C 0 0 1 0 0 0 0.7081 -0.7687 1.2188 O 0 0 1.6756 1.2855 1.8458 C 0 0 2 0 0 0 1.2242 -0.9294 2.5562 C 0 0 1 0 0 0 1.4197 0.4844 3.1045 C 0 0 1 0 0 0 1.0822 0.7917 -0.5847 C 0 0 1.0718 2.1635 -0.9457 O 0 0 0.0451 4.3734 -1.6272 O 0 0 -1.5494 2.3555 -1.1499 O 0 0 -1.2888 0.3082 -3.7034 O 0 0 1.3272 0.2768 -3.8706 O 0 0 -2.5922 1.3649 -6.4156 O 0 0 -1.6129 3.6997 -5.7378 O 0 0 -0.8419 2.4399 -7.8954 O 0 0 2.5148 0.5599 4.0005 O 0 0 1.3740 2.6561 2.0236 O 0 0 -1.1276 -4.9724 0.5275 H 0 0 0.4385 -0.9301 5.2842 H 0 0 -3.1097 -5.9433 4.5611 H 0 0 -2.5496 -4.7145 5.6707 H 0 0 -0.3054 1.0160 1.0389 H 0 0 2.7175 1.1932 1.5165 H 0 0 2.1716 -1.4786 2.4925 H 0 0 0.5323 0.8655 3.6235 H 0 0 0.3944 0.2195 -1.2166 H 0 0 2.0836 0.3913 -0.7769 H 0 0 0.8893 4.7296 -1.9769 H 0 0 -2.1427 0.7815 -3.7923 H 0 0 -3.1704 1.2781 -5.6284 H 0 0 -0.6482 1.6061 -8.3742 H 0 0 3.3076 0.2341 3.5416 H 0 0 1.9518 2.9914 2.7301 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 243 > 6.80333 > -8.5301 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6879 -2.4842 5.6063 N 0 0 -2.3818 -1.3408 4.9498 C 0 0 -2.3701 -3.6771 5.0260 C 0 0 -1.7829 -1.1924 3.7535 N 0 0 -1.7405 -3.6320 3.7723 C 0 0 -1.4873 -2.3859 3.2163 C 0 0 -1.2991 -4.6325 2.9401 N 0 0 -0.7870 -4.0102 1.9003 C 0 0 -0.8796 -2.6473 2.0178 N 0 0 -2.6614 -4.8717 5.6572 N 0 0 1.1235 2.5793 -6.4329 P 0 0 -0.0655 2.1571 -5.4274 O 0 0 -0.0147 1.5398 -3.9359 P 0 0 0.6172 2.7161 -3.0391 O 0 0 1.2619 2.8252 -1.5674 P 0 0 -0.6007 0.6299 0.9366 C 0 0 1 0 0 0 -1.3167 -0.6133 0.9305 O 0 0 0.7460 0.3538 1.5970 C 0 0 2 0 0 0 -0.3860 -1.6992 1.0322 C 0 0 1 0 0 0 0.9873 -1.1269 1.3771 C 0 0 1 0 0 0 -0.5014 1.1368 -0.5002 C 0 0 0.1162 2.4111 -0.5094 O 0 0 2.3469 1.6269 -1.5234 O 0 0 1.8627 4.1757 -1.2927 O 0 0 -1.5716 1.5090 -3.5057 O 0 0 0.6903 0.2181 -3.8425 O 0 0 1.8248 3.8576 -5.7373 O 0 0 2.0684 1.4714 -6.7967 O 0 0 0.3428 3.2240 -7.6934 O 0 0 1.8864 -1.3296 0.2915 O 0 0 0.6061 0.5953 2.9967 O 0 0 -2.6566 -0.4222 5.4569 H 0 0 -0.3376 -4.4892 1.0410 H 0 0 -3.1155 -4.8622 6.5602 H 0 0 -2.4258 -5.7544 5.2242 H 0 0 -1.1815 1.3491 1.5264 H 0 0 1.5470 0.9996 1.2261 H 0 0 -0.3840 -2.2174 0.0657 H 0 0 1.4379 -1.6141 2.2485 H 0 0 -1.5100 1.2435 -0.9121 H 0 0 0.0226 0.4266 -1.1425 H 0 0 2.0769 0.7172 -1.7684 H 0 0 -2.0966 2.3353 -3.5645 H 0 0 2.4537 3.7098 -4.9992 H 0 0 -0.2847 3.9610 -7.5348 H 0 0 1.4745 -0.9901 -0.5192 H 0 0 1.4617 0.3951 3.4133 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 244 > 6.8471 > -8.48633 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0588 -4.8310 1.1176 N 0 0 -0.2659 -4.2373 0.1945 C 0 0 -1.4319 -4.1162 2.2186 C 0 0 0.2365 -2.9879 0.1948 N 0 0 -0.9607 -2.7977 2.3150 C 0 0 -0.1552 -2.3205 1.2914 C 0 0 -1.1486 -1.8296 3.2725 N 0 0 -0.4761 -0.7844 2.8396 C 0 0 0.1390 -1.0302 1.6413 N 0 0 -2.2407 -4.6789 3.1880 N 0 0 -2.3644 -0.4261 -1.9505 P 0 0 -0.8543 0.0724 -2.2226 O 0 0 -0.2115 0.9289 -3.4299 P 0 0 -0.4463 2.4638 -2.9969 O 0 0 -0.6126 3.2615 -1.6064 P 0 0 1.2693 2.2113 0.9368 C 0 0 1 0 0 0 0.2830 1.1661 0.8464 O 0 0 2.3842 1.6054 1.7822 C 0 0 2 0 0 0 0.9535 -0.1038 0.8782 C 0 0 1 0 0 0 2.3450 0.1210 1.4672 C 0 0 1 0 0 0 1.7121 2.5869 -0.4788 C 0 0 0.8660 3.5801 -1.0455 O 0 0 -1.0965 4.7225 -2.1161 O 0 0 -1.5692 2.6480 -0.6262 O 0 0 1.3787 0.7097 -3.2528 O 0 0 -0.7258 0.5867 -4.7980 O 0 0 -2.6519 -1.5225 -3.1019 O 0 0 -2.6284 -0.9141 -0.5562 O 0 0 -3.2864 0.8256 -2.3951 O 0 0 3.3409 -0.2182 0.5079 O 0 0 2.0387 1.7955 3.1543 O 0 0 -0.0010 -4.8521 -0.6589 H 0 0 -0.4025 0.1669 3.3485 H 0 0 -2.5614 -5.6313 3.0801 H 0 0 -2.5181 -4.1457 4.0009 H 0 0 0.7955 3.0674 1.4297 H 0 0 3.3550 2.0796 1.6088 H 0 0 1.0012 -0.4764 -0.1512 H 0 0 2.5341 -0.5012 2.3484 H 0 0 1.7313 1.7249 -1.1419 H 0 0 2.7145 3.0254 -0.4578 H 0 0 -0.5414 5.2012 -2.7678 H 0 0 1.7822 -0.1218 -3.5811 H 0 0 -2.3134 -2.4352 -2.9814 H 0 0 -3.1926 1.1856 -3.3026 H 0 0 3.2165 0.3373 -0.2790 H 0 0 2.7395 1.3859 3.6898 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 245 > 6.89189 > -8.44154 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0899 -3.2421 5.4176 N 0 0 -3.1891 -2.4042 4.3583 C 0 0 -1.8892 -3.8387 5.6689 C 0 0 -2.2393 -2.0514 3.4702 N 0 0 -0.8297 -3.5361 4.7998 C 0 0 -1.0764 -2.6586 3.7531 C 0 0 0.4777 -3.9586 4.7799 N 0 0 1.0172 -3.3496 3.7463 C 0 0 0.1164 -2.5525 3.0898 N 0 0 -1.7352 -4.7015 6.7378 N 0 0 -0.7468 3.4740 -6.2557 P 0 0 0.0563 4.1573 -5.0355 O 0 0 1.2193 3.6412 -4.0454 P 0 0 0.5425 2.4317 -3.2193 O 0 0 1.1770 1.2927 -2.2698 P 0 0 -0.7988 -0.7495 0.2141 C 0 0 1 0 0 0 -0.5942 -1.9753 0.9322 O 0 0 -0.5109 0.3649 1.2157 C 0 0 2 0 0 0 0.4208 -1.7482 1.9207 C 0 0 1 0 0 0 0.4745 -0.2456 2.1984 C 0 0 1 0 0 0 0.1169 -0.7413 -1.0075 C 0 0 -0.0997 0.4397 -1.7645 O 0 0 1.9137 0.3019 -3.3151 O 0 0 2.0627 1.8162 -1.1763 O 0 0 2.2730 2.8945 -5.0172 O 0 0 1.8241 4.7102 -3.1822 O 0 0 -0.9493 1.9318 -5.8190 O 0 0 -2.0178 4.1838 -6.6227 O 0 0 0.3394 3.3962 -7.4492 O 0 0 1.7905 0.2453 1.9665 O 0 0 -1.7278 0.6554 1.9035 O 0 0 -4.1660 -1.9580 4.2056 H 0 0 2.0466 -3.4470 3.4289 H 0 0 -2.5223 -4.8951 7.3414 H 0 0 -0.8434 -5.1412 6.9215 H 0 0 -1.8429 -0.7194 -0.1174 H 0 0 -0.1652 1.2899 0.7449 H 0 0 1.3684 -2.1190 1.5106 H 0 0 0.2301 -0.0026 3.2379 H 0 0 -0.1081 -1.6025 -1.6463 H 0 0 1.1705 -0.8378 -0.7257 H 0 0 1.3943 -0.0687 -4.0599 H 0 0 1.9685 2.1256 -5.5439 H 0 0 -1.5352 1.3594 -6.3586 H 0 0 1.1981 2.9503 -7.2938 H 0 0 2.0154 0.0993 1.0329 H 0 0 -1.5357 1.3550 2.5512 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 246 > 7.10554 > -8.22789 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4625 -4.5140 3.9703 N 0 0 -2.5809 -4.0333 2.7100 C 0 0 -1.4833 -4.0080 4.7746 C 0 0 -1.8456 -3.0855 2.0973 N 0 0 -0.6593 -3.0113 4.2290 C 0 0 -0.8970 -2.6141 2.9223 C 0 0 0.3964 -2.3124 4.7578 N 0 0 0.7945 -1.5091 3.7934 C 0 0 0.0382 -1.6414 2.6614 N 0 0 -1.3209 -4.4673 6.0682 N 0 0 1.3003 2.5745 -6.1051 P 0 0 1.3627 1.2501 -5.1866 O 0 0 1.1366 1.0244 -3.6049 P 0 0 -0.4288 1.3280 -3.3676 O 0 0 -1.4011 1.0580 -2.1092 P 0 0 -0.7978 1.1930 1.4558 C 0 0 1 0 0 0 -1.0320 -0.1983 1.1794 O 0 0 0.7086 1.3867 1.6188 C 0 0 2 0 0 0 0.1743 -0.9470 1.3926 C 0 0 1 0 0 0 1.3153 0.0516 1.2312 C 0 0 1 0 0 0 -1.4323 2.0183 0.3387 C 0 0 -0.7252 1.8719 -0.8871 O 0 0 -2.7165 1.9241 -2.4796 O 0 0 -1.6698 -0.3935 -1.8360 O 0 0 1.2431 -0.5800 -3.4379 O 0 0 2.0676 1.8054 -2.7240 O 0 0 2.2973 3.6280 -5.3937 O 0 0 1.5821 2.3432 -7.5613 O 0 0 -0.1654 3.1897 -5.8084 O 0 0 1.6999 0.0890 -0.1428 O 0 0 0.9771 1.6573 2.9922 O 0 0 -3.3753 -4.4713 2.1155 H 0 0 1.6233 -0.8211 3.8781 H 0 0 -1.9350 -5.1869 6.4241 H 0 0 -0.5949 -4.0898 6.6620 H 0 0 -1.3280 1.4205 2.3885 H 0 0 1.0916 2.2310 1.0369 H 0 0 0.2240 -1.7281 0.6242 H 0 0 2.2118 -0.2107 1.7981 H 0 0 -1.4096 3.0808 0.6007 H 0 0 -2.4786 1.7251 0.1988 H 0 0 -2.6118 2.8766 -2.6887 H 0 0 0.6632 -1.1526 -3.9836 H 0 0 3.2627 3.5431 -5.5448 H 0 0 -0.4183 3.3851 -4.8811 H 0 0 0.9120 0.2975 -0.6724 H 0 0 1.9410 1.7439 3.0879 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 247 > 7.23972 > -8.09371 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9051 -4.5859 4.1211 N 0 0 -2.8774 -4.2568 2.8081 C 0 0 -1.9451 -4.0746 4.9446 C 0 0 -2.0055 -3.4630 2.1570 N 0 0 -0.9880 -3.2289 4.3633 C 0 0 -1.0830 -2.9768 3.0028 C 0 0 0.0906 -2.5712 4.8992 N 0 0 0.6464 -1.9405 3.8861 C 0 0 -0.0347 -2.1371 2.7154 N 0 0 -1.9258 -4.3894 6.2901 N 0 0 1.9683 1.8879 -4.5686 P 0 0 1.0575 3.1567 -4.9606 O 0 0 -0.4540 3.5843 -4.6000 P 0 0 -0.4895 3.7365 -2.9934 O 0 0 -1.2573 2.8685 -1.8675 P 0 0 -0.3549 0.2353 0.1638 C 0 0 1 0 0 0 -0.8279 -0.9220 0.8754 O 0 0 1.1516 0.0735 0.0230 C 0 0 2 0 0 0 0.3054 -1.6457 1.3932 C 0 0 1 0 0 0 1.4906 -0.6921 1.2841 C 0 0 1 0 0 0 -1.0890 0.3379 -1.1670 C 0 0 -0.5864 1.4023 -1.9578 O 0 0 -0.6853 3.4817 -0.4852 O 0 0 -2.7536 2.8980 -1.9893 O 0 0 -0.5312 5.1146 -5.1181 O 0 0 -1.5136 2.6882 -5.1723 O 0 0 0.9724 0.6170 -4.6181 O 0 0 3.2130 1.7311 -5.3930 O 0 0 2.2531 2.0830 -2.9900 O 0 0 2.7217 -1.3816 1.1656 O 0 0 1.8003 1.3312 -0.0126 O 0 0 -3.6645 -4.6917 2.2016 H 0 0 1.5397 -1.3361 3.9585 H 0 0 -2.6290 -5.0089 6.6694 H 0 0 -1.2103 -4.0150 6.8982 H 0 0 -0.5857 1.1176 0.7730 H 0 0 1.4270 -0.4895 -0.8770 H 0 0 0.4566 -2.5350 0.7677 H 0 0 1.5664 0.0004 2.1302 H 0 0 -2.1660 0.4565 -1.0018 H 0 0 -0.9718 -0.5898 -1.7386 H 0 0 0.2854 3.5128 -0.3476 H 0 0 0.1334 5.7582 -4.7927 H 0 0 0.7569 0.2172 -5.4875 H 0 0 1.4923 2.1683 -2.3775 H 0 0 2.6581 -1.9922 0.4117 H 0 0 2.7587 1.1663 0.0012 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 248 > 7.25438 > -8.07905 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4285 -3.9673 1.2972 N 0 0 -1.4343 -3.6163 0.4480 C 0 0 -2.4309 -3.4408 2.5559 C 0 0 -0.3977 -2.7847 0.6639 N 0 0 -1.3903 -2.5567 2.8814 C 0 0 -0.4416 -2.2815 1.9078 C 0 0 -1.1019 -1.8787 4.0395 N 0 0 0.0027 -1.2115 3.7799 C 0 0 0.4299 -1.3952 2.4913 N 0 0 -3.4196 -3.7756 3.4622 N 0 0 -2.4412 2.9122 -2.2111 P 0 0 -2.1499 1.8834 -3.4185 O 0 0 -0.8788 1.6885 -4.3919 P 0 0 -0.1980 0.2991 -3.9384 O 0 0 0.5082 -0.1898 -2.5729 P 0 0 1.8333 0.8634 0.2881 C 0 0 1 0 0 0 1.3171 -0.4564 0.5296 O 0 0 2.8748 1.0878 1.3691 C 0 0 2 0 0 0 1.6314 -0.8520 1.8801 C 0 0 1 0 0 0 2.2364 0.3818 2.5454 C 0 0 1 0 0 0 2.4102 0.9398 -1.1191 C 0 0 1.3771 1.0831 -2.0886 O 0 0 -0.7197 -0.2560 -1.5232 O 0 0 1.2684 -1.4776 -2.7109 O 0 0 -1.5575 1.3115 -5.8110 O 0 0 0.0592 2.8589 -4.4528 O 0 0 -2.3234 4.3803 -2.8748 O 0 0 -3.7272 2.6685 -1.4763 O 0 0 -1.1235 2.8183 -1.2797 O 0 0 3.1938 0.0393 3.5317 O 0 0 3.0617 2.4678 1.6185 O 0 0 -1.4805 -4.0661 -0.5379 H 0 0 0.5260 -0.5872 4.4909 H 0 0 -4.1520 -4.4163 3.1885 H 0 0 -3.4184 -3.3850 4.3947 H 0 0 0.9980 1.5682 0.3858 H 0 0 3.8431 0.6422 1.1110 H 0 0 2.3481 -1.6814 1.8340 H 0 0 1.4844 1.0284 3.0126 H 0 0 3.0065 0.0537 -1.3603 H 0 0 3.0520 1.8208 -1.2192 H 0 0 -1.2766 0.5392 -1.3891 H 0 0 -2.1780 0.5531 -5.8519 H 0 0 -3.0854 4.7344 -3.3806 H 0 0 -0.2442 2.9802 -1.6833 H 0 0 3.8721 -0.5206 3.1171 H 0 0 3.6426 2.5469 2.3944 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 249 > 7.29262 > -8.04081 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6440 -4.8510 1.2924 N 0 0 -1.3900 -4.0226 0.2516 C 0 0 -1.4852 -4.3765 2.5621 C 0 0 -0.9859 -2.7381 0.2769 N 0 0 -1.0647 -3.0441 2.6985 C 0 0 -0.8442 -2.3114 1.5413 C 0 0 -0.8097 -2.2773 3.8106 N 0 0 -0.4384 -1.1051 3.3410 C 0 0 -0.4511 -1.0728 1.9722 N 0 0 -1.7297 -5.1849 3.6567 N 0 0 0.3384 -1.2250 -3.5555 P 0 0 -0.1080 0.0202 -2.6352 O 0 0 -0.3183 1.5877 -2.9494 P 0 0 -0.6346 2.2417 -1.5105 O 0 0 -0.9062 3.7627 -1.0508 P 0 0 0.5169 2.2119 1.7457 C 0 0 1 0 0 0 -0.5638 1.2671 1.7206 O 0 0 1.5741 1.6934 0.7852 C 0 0 2 0 0 0 -0.0836 0.0468 1.1249 C 0 0 1 0 0 0 1.4223 0.1963 0.9484 C 0 0 1 0 0 0 0.0166 3.6277 1.4747 C 0 0 -1.0600 3.6982 0.5524 O 0 0 0.4896 4.5245 -1.3390 O 0 0 -2.0872 4.3830 -1.7429 O 0 0 1.1717 2.1146 -3.2888 O 0 0 -1.3402 1.8823 -4.0083 O 0 0 1.7407 -0.7778 -4.2208 O 0 0 0.3869 -2.5455 -2.8432 O 0 0 -0.6955 -1.1849 -4.7978 O 0 0 1.8961 -0.5071 -0.1865 O 0 0 2.8651 2.1348 1.1666 O 0 0 -1.5314 -4.4530 -0.7340 H 0 0 -0.1498 -0.2535 3.9419 H 0 0 -2.0307 -6.1397 3.5169 H 0 0 -1.6113 -4.8294 4.5957 H 0 0 0.9371 2.2036 2.7610 H 0 0 1.4077 2.0029 -0.2466 H 0 0 -0.6048 -0.0783 0.1695 H 0 0 1.9864 -0.1606 1.8182 H 0 0 0.8289 4.3013 1.1858 H 0 0 -0.3900 4.0244 2.4121 H 0 0 1.3282 4.1529 -0.9934 H 0 0 1.8922 1.9514 -2.6439 H 0 0 2.5623 -0.8535 -3.6905 H 0 0 -0.7748 -0.3598 -5.3222 H 0 0 1.4051 -0.1945 -0.9650 H 0 0 3.5089 1.6728 0.6028 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 250 > 7.36339 > -7.97004 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1767 -5.1010 4.0874 N 0 0 0.4416 -3.9848 4.5404 C 0 0 -0.6831 -5.1013 2.8204 C 0 0 0.6443 -2.8162 3.9018 N 0 0 -0.5219 -3.9282 2.0669 C 0 0 0.1348 -2.8603 2.6610 C 0 0 -0.9099 -3.6059 0.7884 N 0 0 -0.5040 -2.3668 0.6098 C 0 0 0.1408 -1.8728 1.7126 N 0 0 -1.3271 -6.2152 2.3150 N 0 0 -2.4983 3.2946 -2.2870 P 0 0 -1.9406 2.7113 -3.6811 O 0 0 -0.4431 2.5191 -4.2463 P 0 0 0.4135 1.9536 -2.9999 O 0 0 1.7464 1.0435 -2.9663 P 0 0 0.7761 1.0871 0.2002 C 0 0 1 0 0 0 1.3498 -0.1530 0.6502 O 0 0 0.1792 1.7262 1.4434 C 0 0 2 0 0 0 0.6892 -0.5380 1.8723 C 0 0 1 0 0 0 -0.3753 0.5150 2.1615 C 0 0 1 0 0 0 1.8393 1.9544 -0.4557 C 0 0 2.4701 1.2975 -1.5461 O 0 0 1.1635 -0.4602 -2.8343 O 0 0 2.6563 1.2289 -4.1473 O 0 0 -0.5843 1.2428 -5.2292 O 0 0 0.1417 3.7393 -4.8959 O 0 0 -2.4636 2.0130 -1.3026 O 0 0 -1.7723 4.4992 -1.7636 O 0 0 -4.0783 3.5199 -2.5373 O 0 0 -0.5228 0.7479 3.5514 O 0 0 -0.8294 2.6596 1.1151 O 0 0 0.8244 -4.0410 5.5538 H 0 0 -0.6542 -1.7837 -0.2883 H 0 0 -1.4243 -7.0408 2.8904 H 0 0 -1.7046 -6.2112 1.3771 H 0 0 -0.0040 0.8422 -0.5289 H 0 0 0.9392 2.2325 2.0509 H 0 0 1.4543 -0.5836 2.6558 H 0 0 -1.3612 0.2432 1.7662 H 0 0 2.6345 2.1782 0.2635 H 0 0 1.4238 2.9084 -0.7962 H 0 0 0.5655 -0.6803 -2.0897 H 0 0 -0.9575 0.4092 -4.8718 H 0 0 -2.9314 1.1947 -1.5735 H 0 0 -4.3715 4.3179 -3.0265 H 0 0 0.3435 1.0033 3.9116 H 0 0 -1.2563 2.9319 1.9454 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 251 > 7.45536 > -7.87807 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8479 -5.2529 3.1279 N 0 0 -1.7816 -4.7640 1.8666 C 0 0 -1.6044 -4.4097 4.1735 C 0 0 -1.4994 -3.5108 1.4640 N 0 0 -1.3022 -3.0750 3.8594 C 0 0 -1.2703 -2.7153 2.5200 C 0 0 -1.0087 -1.9937 4.6554 N 0 0 -0.7933 -0.9999 3.8192 C 0 0 -0.9464 -1.3847 2.5145 N 0 0 -1.6519 -4.8647 5.4780 N 0 0 2.0746 0.7041 -4.9416 P 0 0 1.1691 1.4501 -3.8343 O 0 0 0.7891 3.0056 -3.6386 P 0 0 -0.0543 3.0443 -2.2647 O 0 0 -1.4956 2.4239 -1.8893 P 0 0 -0.0896 1.6654 1.1783 C 0 0 1 0 0 0 -1.1421 0.7902 1.6177 O 0 0 0.7855 0.8494 0.2411 C 0 0 2 0 0 0 -0.7521 -0.5662 1.3313 C 0 0 1 0 0 0 0.6989 -0.5247 0.8691 C 0 0 1 0 0 0 -0.6745 2.9485 0.5969 C 0 0 -1.7334 2.7089 -0.3196 O 0 0 -2.5299 3.4452 -2.6015 O 0 0 -1.6927 0.9912 -2.2944 O 0 0 2.1941 3.6931 -3.2305 O 0 0 0.1026 3.6388 -4.8134 O 0 0 1.2622 0.8861 -6.3260 O 0 0 3.5017 1.1663 -4.9888 O 0 0 1.8829 -0.8619 -4.5914 O 0 0 0.9861 -1.5491 -0.0672 O 0 0 2.1127 1.3428 0.2274 O 0 0 -1.9818 -5.4790 1.0760 H 0 0 -0.5224 0.0080 4.1032 H 0 0 -1.8697 -5.8344 5.6626 H 0 0 -1.4642 -4.2383 6.2492 H 0 0 0.4962 1.9438 2.0644 H 0 0 0.4209 0.8292 -0.7866 H 0 0 -1.4261 -0.9451 0.5541 H 0 0 1.4094 -0.6231 1.6987 H 0 0 0.0988 3.5765 0.1440 H 0 0 -1.1195 3.5289 1.4131 H 0 0 -2.4794 4.3996 -2.3810 H 0 0 2.6906 3.3352 -2.4639 H 0 0 1.6812 0.5972 -7.1645 H 0 0 0.9747 -1.2276 -4.5336 H 0 0 0.3588 -1.4704 -0.8058 H 0 0 2.6555 0.7064 -0.2689 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 252 > 7.83273 > -7.5007 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8818 -3.9724 5.5449 N 0 0 -0.4012 -2.7068 5.5719 C 0 0 -1.2260 -4.5175 4.3422 C 0 0 -0.1985 -1.8608 4.5436 N 0 0 -1.0534 -3.7150 3.2033 C 0 0 -0.5466 -2.4359 3.3820 C 0 0 -1.3010 -3.9545 1.8725 N 0 0 -0.9541 -2.8455 1.2545 C 0 0 -0.4834 -1.8981 2.1244 N 0 0 -1.7224 -5.8052 4.2652 N 0 0 0.6789 0.4763 -5.0506 P 0 0 0.2803 1.4342 -3.8179 O 0 0 -0.9659 2.4317 -3.5917 P 0 0 -0.6574 3.1755 -2.1958 O 0 0 0.6938 3.6792 -1.4748 P 0 0 0.4298 0.4451 -0.2798 C 0 0 1 0 0 0 0.7690 -0.6413 0.5987 O 0 0 -1.0011 0.8301 0.0804 C 0 0 2 0 0 0 -0.0264 -0.5604 1.7890 C 0 0 1 0 0 0 -1.1692 0.4168 1.5306 C 0 0 1 0 0 0 1.4547 1.5610 -0.0808 C 0 0 1.5863 2.3510 -1.2548 O 0 0 1.4916 4.4519 -2.6513 O 0 0 0.4732 4.5124 -0.2450 O 0 0 -0.7456 3.5859 -4.7016 O 0 0 -2.3128 1.7719 -3.6547 O 0 0 2.0885 -0.1831 -4.6172 O 0 0 -0.3741 -0.5159 -5.4494 O 0 0 1.0973 1.5068 -6.2241 O 0 0 -1.0556 1.5436 2.3936 O 0 0 -1.8765 0.0429 -0.7270 O 0 0 -0.1456 -2.3247 6.5542 H 0 0 -1.0230 -2.6759 0.1886 H 0 0 -1.8301 -6.3500 5.1098 H 0 0 -1.9780 -6.2079 3.3739 H 0 0 0.4942 0.0668 -1.3064 H 0 0 -1.2271 1.8822 -0.1025 H 0 0 0.6315 -0.2247 2.5989 H 0 0 -2.1518 -0.0250 1.7281 H 0 0 2.4410 1.1257 0.1163 H 0 0 1.2269 2.1963 0.7789 H 0 0 1.7396 3.9567 -3.4604 H 0 0 0.1055 4.0707 -4.7306 H 0 0 2.0854 -0.9402 -3.9934 H 0 0 1.7927 2.1740 -6.0415 H 0 0 -0.1607 1.9108 2.3116 H 0 0 -2.7879 0.2796 -0.4839 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 253 > 8.103 > -7.23043 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7998 -3.0371 5.0912 N 0 0 -1.6316 -1.7780 4.6232 C 0 0 -1.6385 -4.0830 4.2300 C 0 0 -1.3140 -1.3790 3.3772 N 0 0 -1.3053 -3.7742 2.9026 C 0 0 -1.1656 -2.4363 2.5640 C 0 0 -1.0742 -4.5764 1.8106 N 0 0 -0.7963 -3.7454 0.8289 C 0 0 -0.8412 -2.4379 1.2344 N 0 0 -1.7975 -5.3859 4.6613 N 0 0 2.3485 0.8060 -3.9053 P 0 0 1.1978 1.8461 -3.4660 O 0 0 -0.4105 1.7370 -3.5332 P 0 0 -0.9616 3.0656 -2.8017 O 0 0 -0.5727 3.9104 -1.4818 P 0 0 -1.0373 0.9801 0.6809 C 0 0 1 0 0 0 -1.6243 -0.3295 0.5635 O 0 0 0.4261 0.8362 0.2904 C 0 0 2 0 0 0 -0.5720 -1.2923 0.3881 C 0 0 1 0 0 0 0.7337 -0.5841 0.7115 C 0 0 1 0 0 0 -1.8470 1.9455 -0.1763 C 0 0 -1.2960 3.2449 -0.1996 O 0 0 0.9951 3.5827 -1.2605 O 0 0 -0.8424 5.3828 -1.6209 O 0 0 -0.7324 2.0212 -5.0933 O 0 0 -0.9601 0.4326 -3.0341 O 0 0 3.7344 1.5970 -3.6558 O 0 0 2.2731 -0.5378 -3.2408 O 0 0 2.2313 0.7559 -5.5166 O 0 0 1.8229 -1.1242 -0.0164 O 0 0 1.2341 1.7628 0.9935 O 0 0 -1.7717 -0.9858 5.3507 H 0 0 -0.5565 -4.0316 -0.1862 H 0 0 -2.0356 -5.5658 5.6270 H 0 0 -1.6771 -6.1613 4.0239 H 0 0 -1.1132 1.2937 1.7300 H 0 0 0.5856 0.9734 -0.7828 H 0 0 -0.6044 -1.6345 -0.6536 H 0 0 0.9926 -0.6280 1.7755 H 0 0 -2.8545 2.0268 0.2492 H 0 0 -2.0084 1.5571 -1.1802 H 0 0 1.5319 4.1895 -0.7078 H 0 0 -0.3838 2.8394 -5.5068 H 0 0 4.0932 1.6475 -2.7443 H 0 0 2.2827 1.5954 -6.0210 H 0 0 1.6107 -1.0766 -0.9641 H 0 0 2.1612 1.5582 0.7831 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 2 > 254 > 9.61795 > -5.71548 > BEST > 254 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7292 -3.9779 3.4645 N 0 0 -4.1838 -2.7044 3.3905 C 0 0 -2.4571 -4.2448 3.0494 C 0 0 -3.5428 -1.6054 2.9485 N 0 0 -1.7014 -3.1639 2.5686 C 0 0 -2.2988 -1.9119 2.5492 C 0 0 -0.4149 -3.0921 2.0902 N 0 0 -0.2314 -1.8240 1.7900 C 0 0 -1.3463 -1.0693 2.0420 N 0 0 -1.9473 -5.5284 3.1080 N 0 0 3.4866 -0.8118 -4.7566 P 0 0 2.0971 -0.1370 -5.2255 O 0 0 0.9057 0.5243 -4.3583 P 0 0 1.5975 1.8287 -3.7041 O 0 0 0.9915 2.9441 -2.7040 P 0 0 0.1175 1.7931 0.9375 C 0 0 3 0 0 0 -0.8087 0.7343 0.6303 O 0 0 -0.3849 2.4093 2.2312 C 0 0 3 0 0 0 -1.4909 0.3614 1.8418 C 0 0 3 0 0 0 -0.8903 1.1897 2.9703 C 0 0 3 0 0 0 0.1661 2.7736 -0.2238 C 0 0 0.7532 2.1123 -1.3390 O 0 0 2.2758 3.8698 -2.3750 O 0 0 -0.2010 3.6806 -3.2401 O 0 0 -0.0733 1.1414 -5.4867 O 0 0 0.2443 -0.4082 -3.3867 O 0 0 3.0178 -2.1252 -3.9385 O 0 0 4.4279 0.0885 -4.0124 O 0 0 4.0851 -1.4310 -6.1249 O 0 0 -1.8702 1.5528 3.9273 O 0 0 0.6522 3.0462 2.9528 O 0 0 -5.2012 -2.5508 3.7340 H 0 0 0.6815 -1.4017 1.3925 H 0 0 -2.5218 -6.2794 3.4661 H 0 0 -1.0056 -5.7230 2.7954 H 0 0 1.1059 1.3346 1.0715 H 0 0 -1.1954 3.1299 2.0677 H 0 0 -2.5570 0.5714 1.6962 H 0 0 -0.0738 0.6788 3.4949 H 0 0 0.7706 3.6505 0.0267 H 0 0 -0.8414 3.0943 -0.5084 H 0 0 2.1494 4.6879 -1.8489 H 0 0 -0.9308 1.5278 -5.2084 H 0 0 2.6938 -2.0192 -3.0189 H 0 0 4.5321 -0.8324 -6.7605 H 0 0 -2.2243 0.7311 4.3082 H 0 0 0.9860 3.7766 2.4051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 1 > 0 > -15.3631 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.9087 2.5999 2.8044 N 0 0 4.0148 1.5893 2.9202 C 0 0 4.5027 3.7731 2.2384 C 0 0 2.7209 1.5627 2.5467 N 0 0 3.1678 3.8487 1.8121 C 0 0 2.3626 2.7345 1.9989 C 0 0 2.4599 4.8611 1.2103 N 0 0 1.2503 4.3741 1.0330 C 0 0 1.1372 3.0931 1.5047 N 0 0 5.3793 4.8322 2.0960 N 0 0 -3.9017 8.9543 4.2576 P 0 0 -4.7465 8.7344 2.8998 O 0 0 -4.6476 7.5800 1.7743 P 0 0 -5.1009 6.2477 2.5658 O 0 0 -5.2898 4.7281 2.0503 P 0 0 -2.1303 2.9053 0.6373 C 0 0 3 0 0 0 -1.2040 3.0778 1.7253 O 0 0 -1.7754 1.5670 0.0150 C 0 0 3 0 0 0 -0.0491 2.2566 1.4719 C 0 0 3 0 0 0 -0.2662 1.5743 0.1270 C 0 0 3 0 0 0 -3.5526 2.9745 1.1696 C 0 0 -3.7905 4.3028 1.6228 O 0 0 -5.5522 3.9129 3.4219 O 0 0 -6.3430 4.5533 0.9960 O 0 0 -5.9074 7.8961 0.8123 O 0 0 -3.3224 7.4940 1.0762 O 0 0 -2.4074 9.2757 3.7310 O 0 0 -3.9870 7.8441 5.2628 O 0 0 -4.4151 10.3908 4.7929 O 0 0 0.2429 0.2519 0.1273 O 0 0 -2.1830 1.4855 -1.3374 O 0 0 4.3933 0.6806 3.3755 H 0 0 0.4262 4.9018 0.5724 H 0 0 6.3347 4.7371 2.4129 H 0 0 5.0740 5.7013 1.6791 H 0 0 -1.9641 3.7294 -0.0689 H 0 0 -2.2033 0.7200 0.5650 H 0 0 0.0284 1.5365 2.2948 H 0 0 0.1905 2.1149 -0.7110 H 0 0 -3.6894 2.2955 2.0173 H 0 0 -4.2763 2.7298 0.3861 H 0 0 -5.7814 2.9606 3.3712 H 0 0 -6.0199 7.3710 -0.0085 H 0 0 -1.8402 8.5325 3.4342 H 0 0 -5.2762 10.4432 5.2597 H 0 0 1.1995 0.3079 0.2928 H 0 0 -3.1523 1.5573 -1.3572 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 2 > 0.11999 > -15.24311 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8393 3.1868 -2.3996 N 0 0 0.9386 2.4299 -1.7298 C 0 0 3.0360 2.6293 -2.7436 C 0 0 1.0465 1.1484 -1.3304 N 0 0 3.2499 1.2930 -2.3707 C 0 0 2.2368 0.6387 -1.6839 C 0 0 4.3226 0.4559 -2.5629 N 0 0 3.9717 -0.6833 -2.0061 C 0 0 2.7185 -0.6228 -1.4551 N 0 0 3.9874 3.3604 -3.4302 N 0 0 -4.1717 0.8169 -0.8684 P 0 0 -4.1349 1.4667 0.6069 O 0 0 -2.9687 1.6624 1.7040 P 0 0 -2.2747 0.2107 1.7940 O 0 0 -2.7045 -1.1461 2.5535 P 0 0 0.1198 -1.6067 0.5148 C 0 0 3 0 0 0 1.5071 -1.2390 0.4648 O 0 0 -0.0432 -2.7520 -0.4735 C 0 0 3 0 0 0 2.0569 -1.7211 -0.7749 C 0 0 3 0 0 0 0.9130 -2.3376 -1.5709 C 0 0 3 0 0 0 -0.2685 -1.9598 1.9441 C 0 0 -1.6558 -2.2553 2.0147 O 0 0 -2.2443 -0.8888 4.0827 O 0 0 -4.1452 -1.5364 2.3962 O 0 0 -1.8602 2.5491 0.9302 O 0 0 -3.4143 2.2285 3.0199 O 0 0 -2.8951 1.4580 -1.6256 O 0 0 -5.4688 1.0019 -1.6011 O 0 0 -3.7440 -0.7274 -0.6675 O 0 0 1.3449 -3.4645 -2.3135 O 0 0 -1.3657 -2.8522 -0.9658 O 0 0 0.0056 2.9242 -1.4825 H 0 0 4.5793 -1.5775 -1.9718 H 0 0 4.8730 2.9441 -3.6838 H 0 0 3.7950 4.3204 -3.6820 H 0 0 -0.4742 -0.7471 0.1815 H 0 0 0.2478 -3.7193 -0.0468 H 0 0 2.8242 -2.4646 -0.5264 H 0 0 0.4365 -1.6349 -2.2649 H 0 0 0.2892 -2.8369 2.2900 H 0 0 -0.0094 -1.1426 2.6266 H 0 0 -2.8126 -0.3364 4.6606 H 0 0 -2.0108 3.5134 0.8319 H 0 0 -2.0057 1.3485 -1.2271 H 0 0 -4.4169 -1.3691 -0.3553 H 0 0 2.0127 -3.1555 -2.9493 H 0 0 -1.9495 -3.0139 -0.2051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 3 > 0.340769999999999 > -15.02233 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4455 2.8386 -1.6253 N 0 0 -2.5496 1.4942 -1.5049 C 0 0 -1.2028 3.3945 -1.7162 C 0 0 -1.5669 0.5756 -1.4620 N 0 0 -0.1065 2.5194 -1.6802 C 0 0 -0.3638 1.1617 -1.5589 C 0 0 1.2464 2.7508 -1.7486 N 0 0 1.8005 1.5589 -1.6865 C 0 0 0.8669 0.5627 -1.5773 N 0 0 -1.0463 4.7626 -1.8348 N 0 0 -1.5028 3.1422 2.1981 P 0 0 -1.3972 1.5366 2.0541 O 0 0 -0.3391 0.5037 2.7047 P 0 0 -0.7864 -0.9309 2.1066 O 0 0 -0.3940 -2.4216 2.5970 P 0 0 -0.2424 -2.5717 -0.7873 C 0 0 3 0 0 0 0.5160 -1.4214 -0.3762 O 0 0 0.3259 -2.9706 -2.1416 C 0 0 3 0 0 0 1.1626 -0.8565 -1.5280 C 0 0 3 0 0 0 0.6762 -1.6298 -2.7459 C 0 0 3 0 0 0 -0.1045 -3.6775 0.2500 C 0 0 -0.8762 -3.4102 1.4145 O 0 0 1.2229 -2.4234 2.5586 O 0 0 -0.9675 -2.7641 3.9432 O 0 0 1.0367 0.8218 1.9185 O 0 0 -0.2393 0.5544 4.2011 O 0 0 -2.9399 3.4935 1.5478 O 0 0 -0.3496 3.9224 1.6401 O 0 0 -1.7627 3.3679 3.7783 O 0 0 1.7007 -1.7678 -3.7157 O 0 0 -0.6294 -3.6480 -2.9368 O 0 0 -3.5605 1.1080 -1.4326 H 0 0 2.8629 1.3592 -1.7208 H 0 0 -1.8620 5.3593 -1.8549 H 0 0 -0.1245 5.1727 -1.8991 H 0 0 -1.2935 -2.2679 -0.8655 H 0 0 1.2187 -3.6016 -2.0528 H 0 0 2.2447 -0.9650 -1.3859 H 0 0 -0.1944 -1.1792 -3.2360 H 0 0 0.9398 -3.8421 0.5319 H 0 0 -0.4848 -4.6201 -0.1569 H 0 0 1.6829 -2.1103 1.7510 H 0 0 1.5571 1.6126 2.1749 H 0 0 -3.0215 3.5477 0.5723 H 0 0 -1.0030 3.3094 4.3959 H 0 0 1.9468 -0.8736 -4.0080 H 0 0 -0.8682 -4.4692 -2.4747 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 4 > 0.43493 > -14.92817 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7996 3.1974 -0.5607 N 0 0 5.8834 1.9985 0.0631 C 0 0 4.6137 3.5586 -1.1300 C 0 0 4.9284 1.0609 0.2173 N 0 0 3.5509 2.6489 -1.0250 C 0 0 3.7798 1.4562 -0.3537 C 0 0 2.2556 2.7088 -1.4793 N 0 0 1.7057 1.5788 -1.0905 C 0 0 2.5867 0.7873 -0.4007 N 0 0 4.4774 4.7717 -1.7779 N 0 0 -5.4396 2.2116 1.8564 P 0 0 -4.7338 0.7870 2.1383 O 0 0 -4.2641 -0.4030 1.1546 P 0 0 -3.6774 -1.5085 2.1758 O 0 0 -3.0785 -2.9867 1.9160 P 0 0 0.1536 -1.3734 0.4463 C 0 0 3 0 0 0 1.0876 -0.4060 0.9456 O 0 0 0.9975 -2.4454 -0.2249 C 0 0 3 0 0 0 2.3016 -0.5124 0.1785 C 0 0 3 0 0 0 2.0911 -1.6108 -0.8584 C 0 0 3 0 0 0 -0.7112 -1.8837 1.5873 C 0 0 -1.7239 -2.7329 1.0699 O 0 0 -2.5562 -3.4378 3.3788 O 0 0 -4.0467 -3.9416 1.2808 O 0 0 -5.6546 -1.0614 0.6586 O 0 0 -3.3255 0.0017 0.0567 O 0 0 -4.4483 2.9250 0.7983 O 0 0 -5.7301 3.0101 3.0931 O 0 0 -6.7350 1.8297 0.9691 O 0 0 3.2800 -2.3611 -1.0398 O 0 0 0.2725 -3.1606 -1.2066 O 0 0 6.8492 1.7639 0.4973 H 0 0 0.6825 1.2836 -1.2791 H 0 0 3.5972 5.0360 -2.1993 H 0 0 5.2667 5.4010 -1.8317 H 0 0 -0.4895 -0.8836 -0.2968 H 0 0 1.4197 -3.1593 0.4925 H 0 0 3.1103 -0.7566 0.8766 H 0 0 1.7847 -1.2228 -1.8371 H 0 0 -1.1575 -1.0368 2.1198 H 0 0 -0.1121 -2.4401 2.3163 H 0 0 -2.2740 -4.3673 3.5145 H 0 0 -6.1728 -0.6056 -0.0384 H 0 0 -4.6076 3.8622 0.5568 H 0 0 -7.3951 2.5269 0.7684 H 0 0 3.0647 -3.1119 -1.6191 H 0 0 -0.4727 -3.5965 -0.7591 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 5 > 0.501749999999999 > -14.86135 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 6.1539 -0.4345 N 0 0 3.2891 5.3231 -1.3757 C 0 0 2.0374 5.6216 0.5777 C 0 0 3.1666 3.9852 -1.4720 N 0 0 1.8489 4.2312 0.5694 C 0 0 2.4298 3.5038 -0.4587 C 0 0 1.1645 3.3990 1.4218 N 0 0 1.3227 2.1914 0.9225 C 0 0 2.0838 2.2002 -0.2154 N 0 0 1.4982 6.4293 1.5613 N 0 0 -5.2565 -3.8457 1.0598 P 0 0 -3.6601 -3.8622 1.2998 O 0 0 -2.6090 -2.7031 1.6950 P 0 0 -1.1837 -3.4619 1.6472 O 0 0 -0.4044 -4.2092 0.4453 P 0 0 1.6612 -1.1242 -0.8625 C 0 0 3 0 0 0 2.4688 -0.1236 -0.2224 O 0 0 0.6747 -0.3654 -1.7453 C 0 0 3 0 0 0 2.4617 1.0620 -1.0380 C 0 0 3 0 0 0 1.5074 0.8139 -2.2069 C 0 0 3 0 0 0 1.0578 -2.0347 0.1953 C 0 0 0.2432 -3.0136 -0.4313 O 0 0 0.8602 -4.8894 1.1907 O 0 0 -1.2495 -5.1740 -0.3346 O 0 0 -2.5751 -1.7525 0.3884 O 0 0 -2.8913 -1.9930 2.9860 O 0 0 -5.8350 -3.1477 2.3975 O 0 0 -5.8453 -5.1874 0.7371 O 0 0 -5.4620 -2.7167 -0.0779 O 0 0 2.2819 0.4421 -3.3442 O 0 0 -0.4307 0.1250 -0.9988 O 0 0 3.8720 5.8009 -2.1556 H 0 0 0.9081 1.2860 1.3442 H 0 0 0.9460 6.0319 2.3093 H 0 0 1.6570 7.4271 1.5317 H 0 0 2.3282 -1.7124 -1.5066 H 0 0 0.2985 -0.9834 -2.5668 H 0 0 3.4922 1.2340 -1.3704 H 0 0 0.9159 1.6965 -2.4722 H 0 0 0.4657 -1.4641 0.9188 H 0 0 1.8601 -2.5238 0.7585 H 0 0 1.4109 -5.5326 0.6956 H 0 0 -3.3104 -1.1195 0.2449 H 0 0 -6.8055 -3.1225 2.5375 H 0 0 -6.3524 -2.5982 -0.4721 H 0 0 1.6606 0.2351 -4.0631 H 0 0 -0.9853 -0.6375 -0.7616 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 6 > 0.52745 > -14.83565 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4889 4.4730 1.0312 N 0 0 -0.7363 3.8879 1.9928 C 0 0 -1.5817 3.8666 -0.1876 C 0 0 -0.0308 2.7421 1.9300 N 0 0 -0.8797 2.6636 -0.3583 C 0 0 -0.1503 2.1793 0.7175 C 0 0 -0.7680 1.8195 -1.4360 N 0 0 0.0089 0.8403 -1.0244 C 0 0 0.4068 1.0086 0.2751 N 0 0 -2.3406 4.4226 -1.2002 N 0 0 -3.8909 0.1845 0.4103 P 0 0 -2.7004 -0.8799 0.1915 O 0 0 -2.5790 -2.1657 -0.7754 P 0 0 -1.1056 -2.7421 -0.4803 O 0 0 -0.3224 -4.0628 -0.9669 P 0 0 2.2338 -1.8724 0.3305 C 0 0 3 0 0 0 0.9840 -1.2332 0.6437 O 0 0 3.2074 -0.7425 0.0111 C 0 0 3 0 0 0 1.2357 0.1148 1.0664 C 0 0 3 0 0 0 2.7353 0.3702 0.9256 C 0 0 3 0 0 0 2.0104 -2.8731 -0.7960 C 0 0 1.1607 -3.9215 -0.3327 O 0 0 -0.9911 -5.2432 -0.0874 O 0 0 -0.3542 -4.3022 -2.4488 O 0 0 -3.5610 -3.2520 -0.0916 O 0 0 -2.8629 -1.8887 -2.2228 O 0 0 -3.3824 1.0701 1.6637 O 0 0 -4.2514 0.9894 -0.8040 O 0 0 -5.1097 -0.6730 1.0335 O 0 0 3.3577 0.2100 2.1979 O 0 0 3.0788 -0.3316 -1.3440 O 0 0 -0.6980 4.4137 2.9407 H 0 0 0.3032 -0.0110 -1.6225 H 0 0 -2.8338 5.2896 -1.0371 H 0 0 -2.4102 3.9690 -2.1011 H 0 0 2.5420 -2.3948 1.2448 H 0 0 4.2432 -1.0527 0.1823 H 0 0 0.8968 0.1943 2.1057 H 0 0 2.9735 1.3723 0.5542 H 0 0 1.5516 -2.3962 -1.6687 H 0 0 2.9579 -3.3252 -1.1041 H 0 0 -1.0037 -5.1565 0.8894 H 0 0 -3.4299 -3.4801 0.8532 H 0 0 -3.1319 0.6146 2.4953 H 0 0 -5.6640 -1.2141 0.4319 H 0 0 3.0149 0.9105 2.7790 H 0 0 3.6831 0.4179 -1.4802 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 7 > 0.660039999999999 > -14.70306 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6123 0.8285 -1.8126 N 0 0 1.4543 0.1388 -1.9288 C 0 0 3.2465 0.8422 -0.6055 C 0 0 0.7999 -0.5688 -0.9898 N 0 0 2.6418 0.1331 0.4442 C 0 0 1.4500 -0.5284 0.1825 C 0 0 3.0161 -0.0425 1.7539 N 0 0 2.0703 -0.7891 2.2807 C 0 0 1.0952 -1.1102 1.3698 N 0 0 4.4315 1.5334 -0.4362 N 0 0 0.5676 3.5162 1.5594 P 0 0 -0.3853 2.4096 0.8696 O 0 0 -1.3968 2.5207 -0.3838 P 0 0 -2.1008 1.0701 -0.4151 O 0 0 -3.3160 0.4825 -1.2990 P 0 0 -1.8293 -2.4770 0.2419 C 0 0 3 0 0 0 -1.2060 -1.3955 0.9574 O 0 0 -0.7342 -3.5089 0.0369 C 0 0 3 0 0 0 -0.0725 -1.9160 1.6784 C 0 0 3 0 0 0 0.0261 -3.4040 1.3415 C 0 0 3 0 0 0 -2.4255 -1.9724 -1.0643 C 0 0 -3.4657 -1.0426 -0.7758 O 0 0 -4.6197 1.2078 -0.6757 O 0 0 -3.1629 0.6324 -2.7843 O 0 0 -2.5679 3.4920 0.1625 O 0 0 -0.7719 2.9461 -1.6793 O 0 0 1.6917 3.7966 0.4334 O 0 0 -0.1522 4.7323 2.0625 O 0 0 1.3600 2.6716 2.6857 O 0 0 1.3567 -3.8686 1.2283 O 0 0 -1.2834 -4.7990 -0.1541 O 0 0 0.9920 0.1615 -2.9096 H 0 0 2.0371 -1.1271 3.3076 H 0 0 4.8987 1.5443 0.4603 H 0 0 4.8339 2.0340 -1.2167 H 0 0 -2.6335 -2.8666 0.8796 H 0 0 -0.0908 -3.2731 -0.8183 H 0 0 -0.2776 -1.7816 2.7471 H 0 0 -0.4706 -3.9971 2.1196 H 0 0 -1.6653 -1.4924 -1.6882 H 0 0 -2.8645 -2.7971 -1.6340 H 0 0 -4.8076 2.1378 -0.9243 H 0 0 -2.4012 4.4577 0.2028 H 0 0 2.3497 4.5076 0.5865 H 0 0 1.9477 3.1476 3.3101 H 0 0 1.3207 -4.7961 0.9391 H 0 0 -0.5446 -5.4303 -0.1818 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 8 > 0.677159999999999 > -14.68594 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1834 -4.4290 3.4552 N 0 0 0.3045 -3.4451 3.7607 C 0 0 2.0410 -4.2405 2.4107 C 0 0 0.1374 -2.2494 3.1637 N 0 0 1.9476 -3.0230 1.7184 C 0 0 0.9973 -2.1059 2.1435 C 0 0 2.6496 -2.5283 0.6452 N 0 0 2.1396 -1.3357 0.4228 C 0 0 1.1324 -1.0355 1.3011 N 0 0 2.9580 -5.2145 2.0622 N 0 0 -2.5270 -1.3818 -1.5436 P 0 0 -3.1556 0.0491 -1.1415 O 0 0 -3.9515 1.1534 -2.0095 P 0 0 -2.9777 1.5068 -3.2433 O 0 0 -1.7625 2.5524 -3.4171 P 0 0 0.3912 1.9440 -0.1994 C 0 0 3 0 0 0 0.0189 0.5684 -0.0017 O 0 0 0.5396 2.5337 1.1929 C 0 0 3 0 0 0 0.3586 0.1908 1.3438 C 0 0 3 0 0 0 1.1090 1.3621 1.9622 C 0 0 3 0 0 0 -0.6756 2.6333 -1.0349 C 0 0 -0.6323 2.0998 -2.3544 O 0 0 -1.1197 2.1173 -4.8369 O 0 0 -2.1666 3.9970 -3.3491 O 0 0 -5.1384 0.3026 -2.7049 O 0 0 -4.4298 2.3420 -1.2272 O 0 0 -1.2399 -1.0060 -2.4466 O 0 0 -3.4827 -2.3319 -2.2048 O 0 0 -1.8722 -1.9452 -0.1789 O 0 0 0.8314 1.4862 3.3460 O 0 0 1.4306 3.6329 1.2090 O 0 0 -0.3523 -3.6491 4.5995 H 0 0 2.4596 -0.6527 -0.3524 H 0 0 2.9968 -6.0770 2.5882 H 0 0 3.5919 -5.0719 1.2876 H 0 0 1.3459 1.9501 -0.7408 H 0 0 -0.4193 2.8515 1.6202 H 0 0 -0.5783 -0.0209 1.8722 H 0 0 2.1963 1.2968 1.8352 H 0 0 -0.4911 3.7104 -1.0917 H 0 0 -1.6708 2.4587 -0.6166 H 0 0 -0.8417 1.1852 -4.9634 H 0 0 -4.9062 -0.4881 -3.2368 H 0 0 -0.5599 -0.4053 -2.0737 H 0 0 -2.4541 -2.3645 0.4900 H 0 0 1.1340 0.6695 3.7784 H 0 0 1.0496 4.3282 0.6463 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 9 > 0.8986 > -14.4645 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7369 0.9252 0.2879 N 0 0 4.2751 0.1378 1.2879 C 0 0 3.9406 1.1380 -0.7994 C 0 0 3.0915 -0.4986 1.3811 N 0 0 2.6830 0.5153 -0.8024 C 0 0 2.3409 -0.2623 0.2940 C 0 0 1.6635 0.5268 -1.7227 N 0 0 0.7193 -0.2240 -1.1966 C 0 0 1.0784 -0.7224 0.0273 N 0 0 4.3652 1.9375 -1.8438 N 0 0 0.5832 3.5915 0.5644 P 0 0 -0.5818 2.4823 0.4639 O 0 0 -2.0158 2.5001 -0.2750 P 0 0 -2.6338 1.0459 0.0308 O 0 0 -4.0679 0.3747 -0.2641 P 0 0 -1.8657 -2.3896 0.4666 C 0 0 3 0 0 0 -1.1017 -1.2021 0.7416 O 0 0 -0.8714 -3.3996 -0.0993 C 0 0 3 0 0 0 0.2786 -1.5557 0.9094 C 0 0 3 0 0 0 0.4073 -3.0530 0.6369 C 0 0 3 0 0 0 -3.0268 -2.0268 -0.4498 C 0 0 -3.9199 -1.1559 0.2429 O 0 0 -5.0329 1.0429 0.8479 O 0 0 -4.5546 0.5265 -1.6763 O 0 0 -2.9038 3.4952 0.6377 O 0 0 -1.9648 2.8635 -1.7302 O 0 0 1.6275 2.9502 1.6189 O 0 0 1.1982 3.9842 -0.7471 O 0 0 -0.0733 4.8143 1.3909 O 0 0 0.4241 -3.7532 1.8785 O 0 0 -0.6563 -3.2091 -1.4916 O 0 0 4.9500 0.0031 2.1263 H 0 0 -0.2381 -0.4287 -1.6554 H 0 0 5.2771 2.3714 -1.8026 H 0 0 3.7709 2.0966 -2.6461 H 0 0 -2.2452 -2.7335 1.4370 H 0 0 -1.2016 -4.4305 0.0643 H 0 0 0.5543 -1.2957 1.9378 H 0 0 1.3141 -3.3193 0.0835 H 0 0 -2.6753 -1.5317 -1.3613 H 0 0 -3.5892 -2.9215 -0.7333 H 0 0 -4.7799 0.9802 1.7934 H 0 0 -2.9797 3.3148 1.5988 H 0 0 1.3000 2.6722 2.5005 H 0 0 -0.6681 5.4373 0.9219 H 0 0 1.2338 -3.4906 2.3488 H 0 0 -1.4506 -3.5211 -1.9573 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 10 > 0.972009999999999 > -14.39109 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7982 3.9036 -1.5423 N 0 0 2.1756 3.5404 -0.3960 C 0 0 2.9516 2.9727 -2.5283 C 0 0 1.6577 2.3429 -0.0623 N 0 0 2.4429 1.6882 -2.2795 C 0 0 1.8243 1.4604 -1.0592 C 0 0 2.4387 0.5450 -3.0425 N 0 0 1.8340 -0.3596 -2.3017 C 0 0 1.4316 0.1490 -1.0959 N 0 0 3.5845 3.2943 -3.7146 N 0 0 -2.0901 2.4853 0.8762 P 0 0 -2.7711 1.0332 1.0292 O 0 0 -3.2735 0.1900 2.3090 P 0 0 -3.9224 -1.1391 1.6563 O 0 0 -3.3857 -2.1221 0.4928 P 0 0 0.1316 -2.8155 0.0637 C 0 0 3 0 0 0 -0.1095 -1.5656 -0.6077 O 0 0 0.8631 -2.4642 1.3512 C 0 0 3 0 0 0 0.7470 -0.5630 -0.0321 C 0 0 3 0 0 0 1.6962 -1.2789 0.9178 C 0 0 3 0 0 0 -1.1895 -3.5482 0.2662 C 0 0 -2.0431 -2.7792 1.1056 O 0 0 -4.4496 -3.3401 0.5140 O 0 0 -3.2287 -1.4604 -0.8462 O 0 0 -1.9033 -0.3529 2.9728 O 0 0 -4.1814 0.9254 3.2499 O 0 0 -0.8900 2.4846 1.9590 O 0 0 -1.6563 2.8319 -0.5185 O 0 0 -3.1590 3.5172 1.5113 O 0 0 2.0307 -0.4684 2.0310 O 0 0 1.6847 -3.5282 1.7949 O 0 0 2.0824 4.3195 0.3528 H 0 0 1.6641 -1.3886 -2.5883 H 0 0 3.9378 4.2309 -3.8558 H 0 0 3.6928 2.6023 -4.4436 H 0 0 0.7704 -3.4237 -0.5892 H 0 0 0.1903 -2.1828 2.1689 H 0 0 0.1065 0.1577 0.4887 H 0 0 2.6264 -1.6036 0.4357 H 0 0 -1.0251 -4.5160 0.7494 H 0 0 -1.6807 -3.7249 -0.6967 H 0 0 -4.6199 -3.8043 1.3609 H 0 0 -1.3780 0.2474 3.5429 H 0 0 -1.1019 2.3222 2.9024 H 0 0 -3.9229 3.8030 0.9665 H 0 0 2.4844 0.3217 1.6912 H 0 0 1.1044 -4.2825 1.9940 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 11 > 1.03679 > -14.32631 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8697 2.1491 -3.3909 N 0 0 3.1391 1.0122 -3.3106 C 0 0 3.9770 2.9384 -2.2831 C 0 0 2.4686 0.5157 -2.2539 N 0 0 3.3123 2.5087 -1.1242 C 0 0 2.5977 1.3210 -1.1883 C 0 0 3.2228 3.0596 0.1318 N 0 0 2.4696 2.2266 0.8175 C 0 0 2.0627 1.1593 0.0610 N 0 0 4.7125 4.1081 -2.3159 N 0 0 -2.4281 1.0213 2.8734 P 0 0 -3.6383 0.6316 1.8804 O 0 0 -4.8194 -0.4639 1.9833 P 0 0 -4.0484 -1.8814 1.9059 O 0 0 -3.3507 -2.6260 0.6537 P 0 0 0.1151 -1.5556 -0.7099 C 0 0 3 0 0 0 0.1689 -0.1466 -0.4242 O 0 0 0.8477 -2.2408 0.4332 C 0 0 3 0 0 0 1.2188 0.0794 0.5341 C 0 0 3 0 0 0 1.9479 -1.2431 0.7262 C 0 0 3 0 0 0 -1.3312 -1.9943 -0.8881 C 0 0 -2.0760 -1.7041 0.2883 O 0 0 -2.6887 -3.9401 1.3249 O 0 0 -4.2803 -2.9136 -0.4899 O 0 0 -5.2854 -0.3730 3.5284 O 0 0 -5.9239 -0.2860 0.9835 O 0 0 -1.5708 -0.3415 3.0039 O 0 0 -2.8668 1.6125 4.1816 O 0 0 -1.4814 1.9873 1.9902 O 0 0 2.4219 -1.3655 2.0557 O 0 0 1.3635 -3.4933 0.0235 O 0 0 3.0880 0.4238 -4.2202 H 0 0 2.1877 2.3449 1.8550 H 0 0 4.7947 4.6910 -1.4940 H 0 0 5.1768 4.3820 -3.1710 H 0 0 0.6432 -1.7242 -1.6571 H 0 0 0.2122 -2.3975 1.3119 H 0 0 0.7502 0.4162 1.4656 H 0 0 2.7981 -1.3685 0.0455 H 0 0 -1.3811 -3.0655 -1.1104 H 0 0 -1.7962 -1.4404 -1.7097 H 0 0 -2.0788 -3.8258 2.0845 H 0 0 -6.0812 -0.8706 3.8129 H 0 0 -1.2678 -0.7877 2.1853 H 0 0 -0.7382 2.4535 2.4287 H 0 0 2.7927 -2.2591 2.1525 H 0 0 1.9058 -3.8391 0.7527 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 12 > 1.06177 > -14.30133 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8599 3.8855 2.3668 N 0 0 0.3903 3.4641 2.6719 C 0 0 -1.5033 3.3152 1.3072 C 0 0 1.1342 2.5217 2.0614 N 0 0 -0.8125 2.3183 0.6009 C 0 0 0.4647 1.9866 1.0289 C 0 0 -1.1658 1.5645 -0.4929 N 0 0 -0.1256 0.7932 -0.7279 C 0 0 0.8854 1.0059 0.1714 N 0 0 -2.7792 3.7136 0.9549 N 0 0 6.4926 -7.2154 -1.2415 P 0 0 5.9639 -6.7151 -2.6819 O 0 0 4.4668 -6.5919 -3.2757 P 0 0 3.7786 -5.4905 -2.3197 O 0 0 2.3436 -4.7540 -2.3904 P 0 0 2.8780 -1.3923 -1.1947 C 0 0 3 0 0 0 1.9921 -1.0507 -0.1132 O 0 0 3.9576 -0.3249 -1.1908 C 0 0 3 0 0 0 2.1762 0.3424 0.2004 C 0 0 3 0 0 0 3.1653 0.9068 -0.8108 C 0 0 3 0 0 0 3.4252 -2.7956 -0.9837 C 0 0 2.3629 -3.7331 -1.1362 O 0 0 2.4707 -3.7963 -3.6877 O 0 0 1.1706 -5.6899 -2.4208 O 0 0 4.6917 -5.8031 -4.6685 O 0 0 3.7285 -7.8922 -3.3954 O 0 0 8.0921 -7.0033 -1.3321 O 0 0 6.0637 -8.6056 -0.8728 O 0 0 6.0169 -6.0691 -0.2073 O 0 0 3.9882 1.8920 -0.2109 O 0 0 4.5514 -0.2006 -2.4688 O 0 0 0.8533 3.9524 3.5225 H 0 0 -0.0507 0.0714 -1.5297 H 0 0 -3.2421 4.4375 1.4873 H 0 0 -3.2530 3.2896 0.1689 H 0 0 2.2896 -1.3614 -2.1206 H 0 0 4.7437 -0.5341 -0.4552 H 0 0 2.5570 0.3992 1.2270 H 0 0 2.6751 1.3553 -1.6833 H 0 0 3.8146 -2.9153 0.0325 H 0 0 4.2306 -3.0127 -1.6924 H 0 0 1.6697 -3.3343 -4.0145 H 0 0 3.9247 -5.6680 -5.2649 H 0 0 8.4397 -6.1189 -1.5750 H 0 0 6.1405 -6.2179 0.7543 H 0 0 4.6678 2.1398 -0.8605 H 0 0 5.1637 0.5538 -2.4347 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 13 > 1.06378 > -14.29932 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5508 -2.0795 3.1256 N 0 0 4.0737 -0.8884 2.6939 C 0 0 3.7481 -3.1789 3.0334 C 0 0 2.8698 -0.6072 2.1605 N 0 0 2.4677 -2.9923 2.4882 C 0 0 2.1128 -1.7126 2.0852 C 0 0 1.4366 -3.8728 2.2639 N 0 0 0.4740 -3.1454 1.7385 C 0 0 0.8352 -1.8301 1.6069 N 0 0 4.1897 -4.4162 3.4639 N 0 0 -3.5705 -0.2337 -1.4421 P 0 0 -3.8006 1.3579 -1.5515 O 0 0 -3.7822 2.3775 -2.8008 P 0 0 -2.3289 2.1847 -3.4763 O 0 0 -0.8690 2.6761 -2.9927 P 0 0 0.6239 1.3581 0.4060 C 0 0 3 0 0 0 0.7195 -0.0413 0.0825 O 0 0 -0.5944 1.4875 1.3075 C 0 0 3 0 0 0 -0.0166 -0.7837 1.0724 C 0 0 3 0 0 0 -0.5003 0.2132 2.1188 C 0 0 3 0 0 0 0.5751 2.1840 -0.8718 C 0 0 -0.6277 1.9214 -1.5838 O 0 0 0.1309 1.9190 -4.0139 O 0 0 -0.7036 4.1680 -2.9532 O 0 0 -4.7847 1.7035 -3.8747 O 0 0 -4.1186 3.7981 -2.4513 O 0 0 -3.7182 -0.5315 0.1401 O 0 0 -2.2887 -0.7360 -2.0400 O 0 0 -4.9044 -0.8996 -2.0642 O 0 0 -1.7672 -0.1494 2.6388 O 0 0 -0.5155 2.6292 2.1395 O 0 0 4.7538 -0.0491 2.7917 H 0 0 -0.4975 -3.5139 1.4380 H 0 0 5.1182 -4.5089 3.8530 H 0 0 3.5922 -5.2290 3.3956 H 0 0 1.5358 1.6326 0.9514 H 0 0 -1.5404 1.5219 0.7552 H 0 0 -0.8548 -1.2719 0.5613 H 0 0 0.1910 0.3327 2.9613 H 0 0 1.4199 1.9266 -1.5192 H 0 0 0.6174 3.2520 -0.6361 H 0 0 0.0644 0.9447 -4.1050 H 0 0 -4.6034 0.7932 -4.1899 H 0 0 -4.5350 -0.2454 0.6016 H 0 0 -4.9818 -0.9965 -3.0368 H 0 0 -1.6681 -1.0156 3.0694 H 0 0 -0.5078 3.4116 1.5623 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 14 > 1.13477 > -14.22833 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7042 4.7033 -1.8943 N 0 0 1.6468 3.7813 -1.5861 C 0 0 -0.5926 4.2979 -2.0202 C 0 0 1.4948 2.4602 -1.3736 N 0 0 -0.8592 2.9350 -1.8171 C 0 0 0.2074 2.1047 -1.5045 C 0 0 -2.0307 2.2180 -1.8683 N 0 0 -1.6858 0.9789 -1.5907 C 0 0 -0.3415 0.8597 -1.3569 N 0 0 -1.5904 5.2015 -2.3339 N 0 0 -1.0678 1.0027 3.1126 P 0 0 0.4277 0.7913 3.6799 O 0 0 1.8068 0.3355 2.9754 P 0 0 1.4163 -1.0169 2.1890 O 0 0 1.1597 -2.5227 2.7054 P 0 0 -0.5365 -2.4222 -0.4103 C 0 0 3 0 0 0 -0.3885 -1.0526 -0.0013 O 0 0 0.5412 -2.6573 -1.4582 C 0 0 3 0 0 0 0.3690 -0.3536 -1.0054 C 0 0 3 0 0 0 0.5640 -1.3180 -2.1686 C 0 0 3 0 0 0 -0.4771 -3.3397 0.8049 C 0 0 0.8269 -3.3767 1.3737 O 0 0 2.6455 -3.0288 3.0984 O 0 0 0.1594 -2.6469 3.8180 O 0 0 1.9958 1.4177 1.7896 O 0 0 2.9771 0.2198 3.9069 O 0 0 -0.9332 2.1696 2.0038 O 0 0 -1.7345 -0.2490 2.6225 O 0 0 -1.8323 1.7329 4.3353 O 0 0 1.7925 -1.0953 -2.8384 O 0 0 0.2121 -3.7218 -2.3303 O 0 0 2.6597 4.1595 -1.4991 H 0 0 -2.3619 0.1359 -1.5443 H 0 0 -2.5506 4.8982 -2.4248 H 0 0 -1.3578 6.1754 -2.4719 H 0 0 -1.5352 -2.5170 -0.8559 H 0 0 1.5198 -2.8731 -1.0155 H 0 0 1.3240 -0.0638 -0.5534 H 0 0 -0.2372 -1.2517 -2.9137 H 0 0 -0.7297 -4.3634 0.5115 H 0 0 -1.1989 -3.0176 1.5625 H 0 0 3.3577 -2.9699 2.4267 H 0 0 2.8296 1.4152 1.2731 H 0 0 -1.7108 2.3874 1.4471 H 0 0 -1.4524 2.5576 4.7060 H 0 0 2.5117 -1.1606 -2.1874 H 0 0 -0.6482 -3.5267 -2.7391 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 15 > 1.19527 > -14.16783 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0524 -4.3382 2.9651 N 0 0 -3.6302 -3.1150 2.9068 C 0 0 -1.7509 -4.4674 2.5756 C 0 0 -3.0934 -1.9481 2.5020 N 0 0 -1.0962 -3.3057 2.1373 C 0 0 -1.8158 -2.1194 2.1284 C 0 0 0.1875 -3.0942 1.6934 N 0 0 0.2488 -1.8076 1.4229 C 0 0 -0.9421 -1.1747 1.6618 N 0 0 -1.1180 -5.6958 2.6182 N 0 0 -0.0175 -0.8191 -3.4503 P 0 0 1.4710 -0.2402 -3.2214 O 0 0 2.3776 0.7319 -4.1380 P 0 0 1.5807 2.1341 -4.1718 O 0 0 1.1275 3.1725 -3.0225 P 0 0 0.1804 1.8175 0.4926 C 0 0 3 0 0 0 -0.6503 0.6705 0.2333 O 0 0 -0.3072 2.3801 1.8164 C 0 0 3 0 0 0 -1.2253 0.2370 1.4808 C 0 0 3 0 0 0 -0.6415 1.1167 2.5792 C 0 0 3 0 0 0 0.0663 2.8076 -0.6551 C 0 0 0.6366 2.2153 -1.8160 O 0 0 2.5294 3.7702 -2.4800 O 0 0 0.1330 4.2069 -3.4620 O 0 0 3.6652 1.0338 -3.2086 O 0 0 2.7101 0.1749 -5.4917 O 0 0 0.1522 -1.8504 -4.6837 O 0 0 -1.0777 0.2220 -3.6633 O 0 0 -0.2834 -1.7902 -2.1874 O 0 0 -1.6010 1.3596 3.5929 O 0 0 0.6828 3.1527 2.4676 O 0 0 -4.6645 -3.0712 3.2309 H 0 0 1.1219 -1.2869 1.0537 H 0 0 -1.6267 -6.5096 2.9362 H 0 0 -0.1537 -5.7888 2.3285 H 0 0 1.2156 1.4599 0.5633 H 0 0 -1.2004 3.0045 1.6939 H 0 0 -2.3121 0.3527 1.3965 H 0 0 0.2475 0.6796 3.0488 H 0 0 0.5971 3.7359 -0.4202 H 0 0 -0.9809 3.0353 -0.8787 H 0 0 2.9844 4.4603 -3.0082 H 0 0 3.5256 1.3933 -2.3067 H 0 0 0.8146 -2.5702 -4.6127 H 0 0 -0.5664 -1.3914 -1.3375 H 0 0 -1.2223 2.0191 4.1989 H 0 0 1.4798 2.6052 2.5687 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 16 > 1.25111 > -14.11199 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7193 3.3853 -1.3619 N 0 0 0.9103 2.3014 -1.4126 C 0 0 2.9950 3.2287 -0.9046 C 0 0 1.1810 1.0306 -1.0587 N 0 0 3.3830 1.9355 -0.5203 C 0 0 2.4452 0.9178 -0.6222 C 0 0 4.5744 1.4487 -0.0385 N 0 0 4.3698 0.1615 0.1416 C 0 0 3.0951 -0.2102 -0.1966 N 0 0 3.8591 4.3053 -0.8335 N 0 0 -4.0397 3.2199 2.5349 P 0 0 -3.0247 1.9759 2.3786 O 0 0 -1.7786 1.7397 1.3810 P 0 0 -1.3108 0.2202 1.6540 O 0 0 -2.1522 -1.1493 1.8112 P 0 0 0.3302 -2.1927 0.0765 C 0 0 3 0 0 0 1.4178 -1.5419 0.7552 O 0 0 0.9668 -3.0240 -1.0269 C 0 0 3 0 0 0 2.5690 -1.5590 -0.1068 C 0 0 3 0 0 0 2.1346 -2.1555 -1.4399 C 0 0 3 0 0 0 -0.4619 -3.0388 1.0655 C 0 0 -1.0130 -2.2546 2.1176 O 0 0 -2.8696 -0.9726 3.2504 O 0 0 -3.0872 -1.4697 0.6822 O 0 0 -2.4686 1.6678 -0.0793 O 0 0 -0.6833 2.7587 1.5018 O 0 0 -4.9275 2.8197 3.8253 O 0 0 -4.8352 3.5679 1.3119 O 0 0 -3.1024 4.4120 3.0946 O 0 0 3.1802 -2.9265 -2.0073 O 0 0 0.0808 -3.2307 -2.1107 O 0 0 -0.0915 2.4830 -1.7858 H 0 0 5.1022 -0.5431 0.5116 H 0 0 3.5423 5.2208 -1.1228 H 0 0 4.8045 4.1863 -0.4952 H 0 0 -0.3110 -1.4097 -0.3445 H 0 0 1.3177 -4.0000 -0.6703 H 0 0 3.3327 -2.1789 0.3784 H 0 0 1.8345 -1.4030 -2.1772 H 0 0 0.1931 -3.7755 1.5422 H 0 0 -1.2719 -3.5807 0.5667 H 0 0 -3.6589 -0.3942 3.3179 H 0 0 -3.1904 1.0211 -0.2310 H 0 0 -5.6555 2.1715 3.7162 H 0 0 -2.5194 4.8900 2.4671 H 0 0 2.8168 -3.3804 -2.7868 H 0 0 -0.6853 -3.7251 -1.7733 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 17 > 1.51855 > -13.84455 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7302 1.3486 -1.9215 N 0 0 1.4497 0.9720 -1.7003 C 0 0 3.7307 0.4679 -1.6308 C 0 0 0.9889 -0.1941 -1.2111 N 0 0 3.3537 -0.7825 -1.1160 C 0 0 2.0002 -1.0313 -0.9365 C 0 0 4.1007 -1.8695 -0.7317 N 0 0 3.2224 -2.7591 -0.3223 C 0 0 1.9349 -2.2970 -0.4192 N 0 0 5.0546 0.8067 -1.8378 N 0 0 -1.3439 3.4222 4.3700 P 0 0 -0.5653 2.1874 3.6859 O 0 0 -0.3791 1.6889 2.1627 P 0 0 -1.8914 1.5278 1.6225 O 0 0 -2.4761 1.2761 0.1394 P 0 0 -1.4858 -2.5254 0.2468 C 0 0 3 0 0 0 -0.1536 -2.1708 0.6514 O 0 0 -1.3488 -3.0370 -1.1856 C 0 0 3 0 0 0 0.7609 -3.0512 -0.0175 C 0 0 3 0 0 0 0.0122 -3.7126 -1.1769 C 0 0 3 0 0 0 -2.4137 -1.3424 0.4947 C 0 0 -2.0091 -0.2149 -0.2696 O 0 0 -4.0717 1.1568 0.3765 O 0 0 -2.0875 2.3327 -0.8549 O 0 0 0.1649 3.0030 1.3949 O 0 0 0.4888 0.4744 2.0152 O 0 0 -2.8459 3.3189 3.7812 O 0 0 -1.2686 3.4753 5.8676 O 0 0 -0.7482 4.7282 3.6265 O 0 0 -0.1630 -5.0974 -0.8873 O 0 0 -1.3492 -1.9936 -2.1483 O 0 0 0.6948 1.7095 -1.9503 H 0 0 3.4576 -3.7452 0.0547 H 0 0 5.2854 1.7175 -2.2103 H 0 0 5.7944 0.1543 -1.6157 H 0 0 -1.7959 -3.3564 0.8942 H 0 0 -2.1681 -3.7172 -1.4385 H 0 0 1.0935 -3.7889 0.7235 H 0 0 0.5356 -3.6343 -2.1358 H 0 0 -2.3887 -1.0741 1.5560 H 0 0 -3.4407 -1.6005 0.2190 H 0 0 -4.4107 0.5211 1.0419 H 0 0 0.4571 2.9205 0.4625 H 0 0 -3.4653 2.6691 4.1761 H 0 0 0.1264 5.0739 3.9053 H 0 0 0.7212 -5.5011 -0.8566 H 0 0 -0.6969 -1.3279 -1.8732 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 18 > 1.5345 > -13.8286 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5907 4.1364 -3.1610 N 0 0 -0.8841 2.9440 -3.7311 C 0 0 0.1660 4.1505 -2.0259 C 0 0 -0.5310 1.7085 -3.3281 N 0 0 0.5906 2.9105 -1.5249 C 0 0 0.2063 1.7662 -2.2082 C 0 0 1.3561 2.5859 -0.4331 N 0 0 1.4344 1.2728 -0.4497 C 0 0 0.7277 0.7231 -1.4865 N 0 0 0.4927 5.3419 -1.4060 N 0 0 -1.5827 1.9358 2.0705 P 0 0 -0.5719 0.6922 2.2506 O 0 0 0.6044 0.4093 3.3189 P 0 0 1.3067 -0.9226 2.7387 O 0 0 0.9663 -2.4861 2.9568 P 0 0 0.1350 -2.2247 -0.1006 C 0 0 3 0 0 0 1.1790 -1.4722 -0.7363 O 0 0 -0.8596 -2.4934 -1.2093 C 0 0 3 0 0 0 0.5870 -0.6935 -1.7992 C 0 0 3 0 0 0 -0.8669 -1.1582 -1.9223 C 0 0 3 0 0 0 0.7022 -3.4879 0.5302 C 0 0 1.5642 -3.1866 1.6254 O 0 0 2.0210 -2.9245 4.1018 O 0 0 -0.4671 -2.8007 3.2714 O 0 0 1.6832 1.5695 2.9976 O 0 0 0.1627 0.3360 4.7503 O 0 0 -2.5013 1.4926 0.8170 O 0 0 -0.9282 3.2789 1.9378 O 0 0 -2.5820 1.7918 3.3330 O 0 0 -1.2449 -1.3351 -3.2780 O 0 0 -2.1326 -2.8212 -0.6878 O 0 0 -1.4853 2.9921 -4.6325 H 0 0 1.9838 0.6787 0.2673 H 0 0 1.0513 5.3490 -0.5634 H 0 0 0.1649 6.2147 -1.7963 H 0 0 -0.3141 -1.5888 0.6705 H 0 0 -0.5295 -3.2999 -1.8752 H 0 0 1.1678 -0.8675 -2.7124 H 0 0 -1.5815 -0.4679 -1.4582 H 0 0 -0.0952 -4.1478 0.8869 H 0 0 1.3031 -4.0424 -0.1980 H 0 0 1.8392 -2.6741 5.0325 H 0 0 2.4743 1.6530 3.5711 H 0 0 -2.1410 1.5870 -0.0903 H 0 0 -3.2471 2.4947 3.4929 H 0 0 -1.1614 -0.4727 -3.7191 H 0 0 -2.7511 -2.8653 -1.4369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 19 > 1.57747 > -13.78563 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7819 4.9130 0.8262 N 0 0 3.5156 4.5539 0.5083 C 0 0 5.7530 3.9545 0.8305 C 0 0 3.0425 3.3361 0.1806 N 0 0 5.3635 2.6473 0.5005 C 0 0 4.0278 2.4251 0.1990 C 0 0 6.0805 1.4783 0.4090 N 0 0 5.2011 0.5642 0.0580 C 0 0 3.9415 1.0862 -0.0730 N 0 0 7.0601 4.2718 1.1478 N 0 0 -4.8350 -3.8028 -0.7143 P 0 0 -3.6820 -2.7022 -0.9686 O 0 0 -3.0124 -1.6200 0.0247 P 0 0 -2.0463 -2.5083 0.9660 O 0 0 -0.8176 -3.4985 0.6187 P 0 0 2.4965 -1.9289 -0.8027 C 0 0 3 0 0 0 2.7403 -0.9189 0.1933 O 0 0 1.8915 -1.2013 -1.9948 C 0 0 3 0 0 0 2.7395 0.3676 -0.4530 C 0 0 3 0 0 0 2.6359 0.1159 -1.9517 C 0 0 3 0 0 0 1.6185 -3.0242 -0.2129 C 0 0 0.3496 -2.4871 0.1417 O 0 0 -0.3299 -3.9894 2.0806 O 0 0 -1.1522 -4.6037 -0.3395 O 0 0 -1.9806 -0.8218 -0.9303 O 0 0 -3.9820 -0.7490 0.7677 O 0 0 -4.2233 -4.7969 0.4021 O 0 0 -6.1752 -3.2246 -0.3644 O 0 0 -4.8140 -4.6901 -2.0648 O 0 0 1.9228 1.1477 -2.6114 O 0 0 2.1375 -1.8857 -3.2089 O 0 0 2.7854 5.3559 0.5199 H 0 0 5.4202 -0.4807 -0.1146 H 0 0 7.3004 5.2257 1.3802 H 0 0 7.7783 3.5602 1.1503 H 0 0 3.4659 -2.3684 -1.0705 H 0 0 0.8122 -1.0390 -1.9002 H 0 0 1.8799 0.9271 -0.0658 H 0 0 3.6159 0.0286 -2.4356 H 0 0 2.0786 -3.4296 0.6939 H 0 0 1.4780 -3.8336 -0.9362 H 0 0 0.3654 -4.6784 2.1416 H 0 0 -2.3296 -0.1285 -1.5299 H 0 0 -4.8021 -5.4866 0.7911 H 0 0 -3.9674 -5.0930 -2.3529 H 0 0 1.0487 1.2298 -2.1936 H 0 0 1.6970 -2.7506 -3.1518 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 20 > 1.61551 > -13.74759 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8325 4.3025 3.1660 N 0 0 3.5543 3.1661 3.0193 C 0 0 1.5904 4.3666 2.6047 C 0 0 3.2190 2.0324 2.3738 N 0 0 1.1451 3.2336 1.9065 C 0 0 1.9924 2.1379 1.8393 C 0 0 -0.0271 2.9776 1.2384 N 0 0 0.1035 1.7526 0.7745 C 0 0 1.3048 1.1945 1.1199 N 0 0 0.8152 5.5044 2.7264 N 0 0 -2.5322 1.0006 3.7333 P 0 0 -2.9436 0.6657 2.2062 O 0 0 -4.3803 0.3569 1.5354 P 0 0 -4.0379 0.0340 -0.0071 O 0 0 -3.2282 -1.1349 -0.7662 P 0 0 0.4864 -1.9801 0.2115 C 0 0 3 0 0 0 0.9694 -0.7023 -0.2416 O 0 0 0.5897 -1.9558 1.7340 C 0 0 3 0 0 0 1.8061 -0.1289 0.7786 C 0 0 3 0 0 0 1.8234 -1.1051 1.9557 C 0 0 3 0 0 0 -0.8856 -2.2404 -0.3969 C 0 0 -1.8137 -1.2405 0.0062 O 0 0 -4.0092 -2.4847 -0.3369 O 0 0 -3.1223 -0.9342 -2.2509 O 0 0 -4.7890 -1.0823 2.1476 O 0 0 -5.4115 1.4311 1.7227 O 0 0 -3.5225 2.2139 4.1358 O 0 0 -1.0774 1.2897 3.9568 O 0 0 -3.1159 -0.2496 4.5750 O 0 0 2.9920 -1.9142 1.8454 O 0 0 -0.5131 -1.3137 2.3524 O 0 0 4.5337 3.1713 3.4853 H 0 0 -0.6419 1.2328 0.1895 H 0 0 -0.1049 5.5486 2.3095 H 0 0 1.1720 6.3003 3.2371 H 0 0 1.1885 -2.7275 -0.1802 H 0 0 0.6774 -2.9661 2.1462 H 0 0 2.8016 0.0174 0.3429 H 0 0 1.8457 -0.6068 2.9303 H 0 0 -1.2643 -3.2190 -0.0861 H 0 0 -0.8111 -2.2194 -1.4893 H 0 0 -4.1333 -2.6768 0.6169 H 0 0 -5.1607 -1.1218 3.0544 H 0 0 -3.3921 2.6656 4.9966 H 0 0 -2.6162 -1.0936 4.5752 H 0 0 2.9676 -2.5598 2.5722 H 0 0 -1.3027 -1.8552 2.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 21 > 1.63986 > -13.72324 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1508 1.9730 4.1728 N 0 0 1.1776 2.0760 3.2964 C 0 0 -0.6060 0.8378 4.1643 C 0 0 1.5877 1.1869 2.3718 N 0 0 -0.2595 -0.1548 3.2347 C 0 0 0.8178 0.0874 2.3970 C 0 0 -0.8074 -1.3844 2.9677 N 0 0 -0.0844 -1.8766 1.9833 C 0 0 0.9157 -1.0266 1.5990 N 0 0 -1.6679 0.6875 5.0362 N 0 0 -3.5454 0.8200 -0.6159 P 0 0 -2.8450 2.2394 -0.9315 O 0 0 -1.3401 2.6162 -1.3754 P 0 0 -1.1734 1.9689 -2.8432 O 0 0 0.0982 1.8858 -3.8333 P 0 0 1.6583 -1.0435 -1.7749 C 0 0 3 0 0 0 1.5162 -0.3312 -0.5336 O 0 0 1.4350 -2.5063 -1.4158 C 0 0 3 0 0 0 1.9005 -1.2015 0.5477 C 0 0 3 0 0 0 2.0793 -2.6052 -0.0457 C 0 0 3 0 0 0 0.6865 -0.4662 -2.7920 C 0 0 1.1227 0.8466 -3.1363 O 0 0 -0.4756 1.0897 -5.1192 O 0 0 0.7046 3.2193 -4.1635 O 0 0 -1.4220 4.2035 -1.6703 O 0 0 -0.2808 2.2241 -0.3877 O 0 0 -3.2967 -0.0461 -1.9584 O 0 0 -4.9788 0.8920 -0.1790 O 0 0 -2.5521 0.1256 0.4533 O 0 0 3.4739 -2.8574 -0.2226 O 0 0 0.0508 -2.8199 -1.3287 O 0 0 1.7444 2.9994 3.3468 H 0 0 -0.2573 -2.8381 1.5215 H 0 0 -1.8875 1.4278 5.6885 H 0 0 -2.2294 -0.1531 5.0249 H 0 0 2.6926 -0.8827 -2.1051 H 0 0 1.8861 -3.1714 -2.1585 H 0 0 2.8509 -0.8297 0.9507 H 0 0 1.6782 -3.4148 0.5690 H 0 0 -0.3247 -0.4063 -2.3785 H 0 0 0.6730 -1.0732 -3.7021 H 0 0 -0.9222 0.2265 -4.9882 H 0 0 -2.0933 4.5334 -2.3047 H 0 0 -3.8724 0.1115 -2.7367 H 0 0 -2.5995 0.4030 1.3927 H 0 0 3.8773 -2.8876 0.6619 H 0 0 -0.3824 -2.1477 -0.7766 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 22 > 1.66534 > -13.69776 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8475 -4.0791 2.0358 N 0 0 0.1621 -3.1213 1.3678 C 0 0 2.0081 -3.7356 2.6647 C 0 0 0.4640 -1.8170 1.2196 N 0 0 2.4113 -2.3942 2.5744 C 0 0 1.6075 -1.5194 1.8565 C 0 0 3.5059 -1.7385 3.0847 N 0 0 3.3709 -0.4911 2.6895 C 0 0 2.2332 -0.3053 1.9482 N 0 0 2.7444 -4.6777 3.3587 N 0 0 -3.2082 -1.8859 -1.1950 P 0 0 -3.7022 -0.8873 -2.3606 O 0 0 -2.9211 0.2042 -3.2550 P 0 0 -2.3011 1.2525 -2.1983 O 0 0 -2.9915 2.4223 -1.3279 P 0 0 -0.1735 1.5598 0.3186 C 0 0 3 0 0 0 0.3968 1.1182 1.5631 O 0 0 0.9898 2.0392 -0.5377 C 0 0 3 0 0 0 1.8151 0.9632 1.3822 C 0 0 3 0 0 0 2.0919 1.0953 -0.1082 C 0 0 3 0 0 0 -1.2194 2.6279 0.6052 C 0 0 -1.7677 3.1712 -0.5845 O 0 0 -3.4422 3.4949 -2.4525 O 0 0 -4.1093 1.9686 -0.4341 O 0 0 -1.6227 -0.5958 -3.7923 O 0 0 -3.7505 0.8290 -4.3391 O 0 0 -2.8616 -0.9092 0.0449 O 0 0 -2.0888 -2.8069 -1.5846 O 0 0 -4.5504 -2.6401 -0.7058 O 0 0 3.3655 1.6648 -0.3543 O 0 0 0.7249 1.9099 -1.9216 O 0 0 -0.7539 -3.4513 0.8904 H 0 0 4.0591 0.3142 2.9079 H 0 0 2.4200 -5.6341 3.4016 H 0 0 3.6044 -4.4201 3.8239 H 0 0 -0.6548 0.6979 -0.1572 H 0 0 1.2643 3.0802 -0.3288 H 0 0 2.3087 1.7569 1.9569 H 0 0 2.0296 0.1427 -0.6481 H 0 0 -0.7709 3.4507 1.1735 H 0 0 -2.0158 2.2252 1.2414 H 0 0 -2.7692 3.8305 -3.0820 H 0 0 -1.0262 -1.0241 -3.1419 H 0 0 -3.5486 -0.2867 0.3652 H 0 0 -4.8920 -3.3905 -1.2370 H 0 0 4.0318 1.0570 0.0092 H 0 0 -0.0447 2.4685 -2.1245 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 23 > 1.69396 > -13.66914 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.4171 -2.9562 4.7130 N 0 0 -4.1805 -1.6335 4.5460 C 0 0 -3.7652 -3.8452 3.9086 C 0 0 -3.3612 -1.0289 3.6645 N 0 0 -2.8859 -3.3156 2.9508 C 0 0 -2.7442 -1.9369 2.8926 C 0 0 -2.0882 -3.9220 2.0095 N 0 0 -1.4731 -2.9351 1.3931 C 0 0 -1.8422 -1.7127 1.8871 N 0 0 -3.9701 -5.2057 4.0433 N 0 0 4.0279 3.2794 -2.9626 P 0 0 3.8406 2.1467 -4.0969 O 0 0 2.8484 0.8766 -4.1832 P 0 0 1.3668 1.5144 -4.1887 O 0 0 -0.0902 0.8227 -4.1317 P 0 0 0.1286 0.0664 -0.2837 C 0 0 3 0 0 0 -1.1905 -0.4198 0.0290 O 0 0 0.6095 0.7866 0.9665 C 0 0 3 0 0 0 -1.3499 -0.4162 1.4601 C 0 0 3 0 0 0 0.0017 -0.0591 2.0635 C 0 0 3 0 0 0 0.0613 0.9755 -1.5023 C 0 0 -0.2045 0.1778 -2.6525 O 0 0 -1.1037 2.0829 -4.1070 O 0 0 -0.3540 -0.1460 -5.2487 O 0 0 3.0420 0.3500 -5.6988 O 0 0 3.0808 -0.1664 -3.1290 O 0 0 2.5939 4.0248 -2.9129 O 0 0 5.1878 4.2060 -3.1849 O 0 0 4.0770 2.4745 -1.5626 O 0 0 -0.1397 0.6927 3.2559 O 0 0 2.0218 0.8325 1.0450 O 0 0 -4.7245 -0.9740 5.2132 H 0 0 -0.7571 -3.0488 0.5904 H 0 0 -4.6095 -5.5500 4.7465 H 0 0 -3.4832 -5.8605 3.4464 H 0 0 0.7521 -0.8080 -0.5089 H 0 0 0.2341 1.8154 1.0186 H 0 0 -2.1179 0.3277 1.7020 H 0 0 0.6224 -0.9362 2.2816 H 0 0 1.0113 1.4995 -1.6387 H 0 0 -0.7466 1.7065 -1.3987 H 0 0 -0.9771 2.7859 -3.4356 H 0 0 2.9114 0.9796 -6.4395 H 0 0 1.7855 3.4907 -2.7624 H 0 0 4.9162 2.0444 -1.2933 H 0 0 -0.6175 0.1372 3.8951 H 0 0 2.3588 -0.0783 0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 24 > 1.73864 > -13.62446 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6386 0.5798 0.0346 N 0 0 4.0605 -0.3675 0.8100 C 0 0 4.0770 0.8684 -1.1748 C 0 0 2.9605 -1.1036 0.5609 N 0 0 2.9231 0.1534 -1.5312 C 0 0 2.4377 -0.7858 -0.6341 C 0 0 2.1339 0.1983 -2.6535 N 0 0 1.1895 -0.6951 -2.4454 C 0 0 1.3123 -1.3044 -1.2260 N 0 0 4.6315 1.8260 -2.0030 N 0 0 0.3285 1.7674 3.7768 P 0 0 -0.0732 2.7801 2.5840 O 0 0 -0.6260 2.4781 1.0976 P 0 0 -2.0724 1.8096 1.3621 O 0 0 -3.0646 1.0326 0.3501 P 0 0 -1.2555 -2.4349 0.9236 C 0 0 3 0 0 0 0.0698 -1.9345 0.6530 O 0 0 -1.6590 -3.2662 -0.2907 C 0 0 3 0 0 0 0.4767 -2.3489 -0.6642 C 0 0 3 0 0 0 -0.8145 -2.6790 -1.4018 C 0 0 3 0 0 0 -2.1519 -1.2529 1.2871 C 0 0 -2.3725 -0.4174 0.1569 O 0 0 -4.3698 0.7395 1.2590 O 0 0 -3.3476 1.7719 -0.9250 O 0 0 -0.9953 3.9437 0.5254 O 0 0 0.2905 1.6717 0.2272 O 0 0 1.0454 2.7358 4.8547 O 0 0 -0.8015 0.9474 4.3251 O 0 0 1.5601 0.9218 3.1606 O 0 0 -0.6055 -3.6103 -2.4492 O 0 0 -3.0374 -3.2018 -0.5980 O 0 0 4.5491 -0.5566 1.7597 H 0 0 0.4021 -0.9305 -3.1477 H 0 0 4.2138 2.0376 -2.8990 H 0 0 5.4638 2.3191 -1.7098 H 0 0 -1.1793 -3.0838 1.8038 H 0 0 -1.3994 -4.3208 -0.1359 H 0 0 1.1182 -3.2342 -0.5660 H 0 0 -1.3049 -1.7976 -1.8284 H 0 0 -3.1206 -1.6096 1.6508 H 0 0 -1.6766 -0.6601 2.0747 H 0 0 -5.1740 0.3783 0.8291 H 0 0 -0.2727 4.5197 0.1967 H 0 0 1.3043 2.3652 5.7251 H 0 0 1.3680 0.2033 2.5207 H 0 0 -0.1753 -4.3985 -2.0764 H 0 0 -3.5236 -3.5551 0.1664 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 25 > 1.78805 > -13.57505 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.8361 1.2241 -1.8062 N 0 0 4.2889 -0.0004 -1.6266 C 0 0 4.1903 2.3100 -1.2931 C 0 0 3.1508 -0.3288 -0.9865 N 0 0 2.9879 2.0754 -0.6074 C 0 0 2.5439 0.7644 -0.4989 C 0 0 2.1149 2.9362 0.0124 N 0 0 1.1597 2.1678 0.4879 C 0 0 1.3711 0.8423 0.2028 N 0 0 4.7081 3.5820 -1.4505 N 0 0 8.4983 -2.9518 -1.8188 P 0 0 6.9341 -3.1609 -2.1580 O 0 0 5.7272 -3.7694 -1.2769 P 0 0 4.4643 -3.7805 -2.2807 O 0 0 2.9697 -4.3643 -2.1064 P 0 0 0.4762 -2.5320 0.3409 C 0 0 3 0 0 0 0.4996 -1.2795 -0.3656 O 0 0 1.2410 -2.2693 1.6347 C 0 0 3 0 0 0 0.4782 -0.2277 0.6144 C 0 0 3 0 0 0 0.8393 -0.8440 1.9693 C 0 0 3 0 0 0 0.9847 -3.6448 -0.5653 C 0 0 2.3190 -3.3960 -0.9861 O 0 0 2.2372 -3.9044 -3.4732 O 0 0 2.8896 -5.8331 -1.8097 O 0 0 6.1131 -5.3329 -1.1344 O 0 0 5.4867 -3.0661 0.0270 O 0 0 8.4849 -1.7934 -0.6909 O 0 0 9.2400 -4.1970 -1.4325 O 0 0 9.0670 -2.1893 -3.1253 O 0 0 -0.3243 -0.8740 2.7926 O 0 0 2.6490 -2.3332 1.4628 O 0 0 4.8430 -0.8260 -2.0587 H 0 0 0.2969 2.5097 1.0437 H 0 0 5.5762 3.7098 -1.9525 H 0 0 4.2262 4.3856 -1.0710 H 0 0 -0.5760 -2.7346 0.5811 H 0 0 0.9663 -2.9909 2.4101 H 0 0 -0.5364 0.1896 0.6134 H 0 0 1.6189 -0.2940 2.5070 H 0 0 0.9534 -4.6055 -0.0415 H 0 0 0.3531 -3.7078 -1.4579 H 0 0 2.4119 -4.4078 -4.2966 H 0 0 6.2853 -5.8544 -1.9471 H 0 0 9.3288 -1.5455 -0.2569 H 0 0 9.2541 -2.7111 -3.9344 H 0 0 -0.5812 0.0478 2.9666 H 0 0 2.8861 -1.7932 0.6903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 26 > 1.8236 > -13.5395 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7774 -4.3399 1.6952 N 0 0 -2.6024 -3.2776 1.5389 C 0 0 -0.4305 -4.1244 1.7273 C 0 0 -2.2833 -1.9762 1.4014 N 0 0 0.0082 -2.7977 1.5939 C 0 0 -0.9523 -1.8090 1.4362 C 0 0 1.2693 -2.2507 1.5862 N 0 0 1.0808 -0.9576 1.4307 C 0 0 -0.2474 -0.6412 1.3242 N 0 0 0.4516 -5.1768 1.8853 N 0 0 -0.0844 -2.3585 -2.8227 P 0 0 -0.1471 -0.7467 -2.7902 O 0 0 0.9329 0.3635 -3.2432 P 0 0 0.1451 1.7677 -3.1339 O 0 0 0.6640 3.2938 -3.0444 P 0 0 0.3183 2.6579 0.5981 C 0 0 3 0 0 0 -0.0799 1.3625 0.1115 O 0 0 -0.5641 2.9317 1.8059 C 0 0 3 0 0 0 -0.8075 0.6855 1.1522 C 0 0 3 0 0 0 -0.7149 1.5499 2.4025 C 0 0 3 0 0 0 0.1403 3.6894 -0.5056 C 0 0 1.1323 3.4839 -1.5080 O 0 0 2.0598 3.2767 -3.8614 O 0 0 -0.3194 4.3168 -3.5364 O 0 0 1.9753 0.4051 -2.0084 O 0 0 1.5667 0.1117 -4.5804 O 0 0 1.2098 -2.7196 -1.9245 O 0 0 -0.0601 -2.9600 -4.1978 O 0 0 -1.3235 -2.8389 -1.9053 O 0 0 -1.8941 1.4647 3.1833 O 0 0 0.0367 3.8418 2.7080 O 0 0 -3.6623 -3.5073 1.5220 H 0 0 1.8625 -0.2115 1.3867 H 0 0 0.0955 -6.1184 1.9786 H 0 0 1.4492 -5.0144 1.9053 H 0 0 1.3774 2.5907 0.8764 H 0 0 -1.5417 3.3362 1.5173 H 0 0 -1.8427 0.5734 0.8093 H 0 0 0.1387 1.2989 3.0433 H 0 0 0.2732 4.7039 -0.1178 H 0 0 -0.8584 3.6105 -0.9494 H 0 0 2.7575 2.6399 -3.5975 H 0 0 1.6321 0.5744 -1.1058 H 0 0 1.2700 -2.3649 -1.0130 H 0 0 -2.2251 -2.8454 -2.2910 H 0 0 -1.9919 0.5386 3.4632 H 0 0 0.9040 3.4868 2.9671 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 27 > 1.86298 > -13.50012 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6069 -1.0636 -3.3723 N 0 0 -2.9116 0.1084 -2.7665 C 0 0 -1.8736 -1.9854 -2.6838 C 0 0 -2.5858 0.5256 -1.5281 N 0 0 -1.4882 -1.6492 -1.3773 C 0 0 -1.8716 -0.4113 -0.8848 C 0 0 -0.7632 -2.3366 -0.4368 N 0 0 -0.7038 -1.5335 0.6046 C 0 0 -1.3582 -0.3526 0.3868 N 0 0 -1.5295 -3.1932 -3.2611 N 0 0 1.2646 0.9286 -3.0032 P 0 0 1.6929 -0.4703 -2.3211 O 0 0 2.8182 -0.7996 -1.2101 P 0 0 2.2931 -0.0161 0.0987 O 0 0 2.9302 0.1386 1.5733 P 0 0 -0.0300 2.4489 2.0691 C 0 0 3 0 0 0 -0.4998 1.7517 0.8933 O 0 0 -0.8481 1.9163 3.2424 C 0 0 3 0 0 0 -1.4868 0.7804 1.2803 C 0 0 3 0 0 0 -1.2692 0.5385 2.7685 C 0 0 3 0 0 0 1.4787 2.2360 2.1778 C 0 0 1.7863 0.8744 2.4453 O 0 0 2.9229 -1.3717 2.1506 O 0 0 4.2762 0.8031 1.6063 O 0 0 2.5456 -2.3540 -0.8608 O 0 0 4.2236 -0.4823 -1.6280 O 0 0 2.5995 1.4017 -3.7817 O 0 0 0.7057 1.9406 -2.0464 O 0 0 0.2613 0.5084 -4.1967 O 0 0 -2.4366 0.0812 3.4213 O 0 0 -1.9956 2.7548 3.3896 O 0 0 -3.4950 0.8040 -3.3601 H 0 0 -0.1950 -1.7686 1.5277 H 0 0 -1.8223 -3.3968 -4.2069 H 0 0 -0.9822 -3.8719 -2.7492 H 0 0 -0.2206 3.5155 1.9027 H 0 0 -0.3135 1.9159 4.1966 H 0 0 -2.4823 1.2096 1.1072 H 0 0 -0.4604 -0.1689 2.9700 H 0 0 1.8883 2.8369 2.9956 H 0 0 1.9643 2.5458 1.2457 H 0 0 2.0808 -1.8737 2.1594 H 0 0 3.1687 -2.8219 -0.2650 H 0 0 3.0193 0.7858 -4.4193 H 0 0 -0.2259 1.2115 -4.6766 H 0 0 -2.6909 -0.7618 3.0085 H 0 0 -2.5645 2.3467 4.0646 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 28 > 1.97579 > -13.38731 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6710 0.2463 5.2011 N 0 0 0.6990 -0.2458 4.3970 C 0 0 2.8834 0.5491 4.6532 C 0 0 0.7460 -0.4956 3.0741 N 0 0 3.0369 0.3249 3.2761 C 0 0 1.9530 -0.1856 2.5760 C 0 0 4.1056 0.5231 2.4351 N 0 0 3.6814 0.1450 1.2485 C 0 0 2.3845 -0.2961 1.2817 N 0 0 3.9069 1.0549 5.4327 N 0 0 0.4637 3.7022 -0.1707 P 0 0 -0.3897 2.3343 -0.1765 O 0 0 -1.8430 1.9924 -0.7887 P 0 0 -1.6170 2.0903 -2.3841 O 0 0 -1.4405 0.9923 -3.5523 P 0 0 1.9309 -0.2930 -2.1145 C 0 0 3 0 0 0 1.5945 0.2800 -0.8402 O 0 0 1.7431 -1.7950 -1.9609 C 0 0 3 0 0 0 1.6070 -0.7609 0.1504 C 0 0 3 0 0 0 2.1587 -2.0118 -0.5208 C 0 0 3 0 0 0 1.0780 0.3573 -3.1959 C 0 0 -0.2864 -0.0100 -3.0302 O 0 0 -2.7861 0.1016 -3.4357 O 0 0 -1.2103 1.5702 -4.9192 O 0 0 -1.9972 0.4079 -0.5060 O 0 0 -2.9667 2.8373 -0.2651 O 0 0 1.8621 3.2764 0.5195 O 0 0 -0.2141 4.8687 0.4870 O 0 0 0.8721 3.9481 -1.7140 O 0 0 1.5626 -3.1756 0.0252 O 0 0 2.5749 -2.4994 -2.8639 O 0 0 -0.2437 -0.4677 4.8856 H 0 0 4.2636 0.1705 0.3374 H 0 0 3.7566 1.2016 6.4216 H 0 0 4.8046 1.2784 5.0248 H 0 0 2.9832 -0.0515 -2.3118 H 0 0 0.7076 -2.1161 -2.1198 H 0 0 0.5740 -0.9090 0.4857 H 0 0 3.2465 -2.1092 -0.4284 H 0 0 1.3987 0.0282 -4.1890 H 0 0 1.1645 1.4472 -3.1366 H 0 0 -3.0086 -0.3087 -2.5730 H 0 0 -2.2347 0.1084 0.3972 H 0 0 2.3725 2.5339 0.1325 H 0 0 0.2077 4.3321 -2.3248 H 0 0 1.8624 -3.9339 -0.5045 H 0 0 2.5014 -3.4455 -2.6524 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 29 > 1.98187 > -13.38123 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5056 1.9910 -1.2001 N 0 0 1.2244 1.5894 -1.0305 C 0 0 3.5013 1.0658 -1.0883 C 0 0 0.7582 0.3584 -0.7477 N 0 0 3.1193 -0.2547 -0.8041 C 0 0 1.7664 -0.5219 -0.6494 C 0 0 3.8600 -1.4005 -0.6429 N 0 0 2.9778 -2.3458 -0.4005 C 0 0 1.6942 -1.8641 -0.3891 N 0 0 4.8254 1.4265 -1.2549 N 0 0 0.3048 2.2341 3.0950 P 0 0 -1.1508 2.8294 2.7341 O 0 0 -1.9088 3.0584 1.3285 P 0 0 -2.0075 1.5905 0.6712 O 0 0 -2.7871 1.0398 -0.6296 P 0 0 -1.7035 -2.5141 0.5293 C 0 0 3 0 0 0 -0.3822 -1.9660 0.7272 O 0 0 -1.6498 -3.3860 -0.7326 C 0 0 3 0 0 0 0.5193 -2.6696 -0.1376 C 0 0 3 0 0 0 -0.3020 -3.0725 -1.3568 C 0 0 3 0 0 0 -2.6940 -1.3564 0.4670 C 0 0 -2.4295 -0.5378 -0.6649 O 0 0 -4.3440 1.0760 -0.1931 O 0 0 -2.4796 1.7667 -1.9060 O 0 0 -3.4290 3.3798 1.7752 O 0 0 -1.2894 4.1011 0.4445 O 0 0 0.2558 0.7189 2.5358 O 0 0 0.6700 2.3500 4.5464 O 0 0 1.3215 2.9841 2.0890 O 0 0 -0.4505 -2.0070 -2.2864 O 0 0 -1.6512 -4.7599 -0.3473 O 0 0 0.4743 2.3652 -1.1347 H 0 0 3.2077 -3.3881 -0.2256 H 0 0 5.5615 0.7383 -1.1744 H 0 0 5.0594 2.3880 -1.4611 H 0 0 -1.9332 -3.1184 1.4150 H 0 0 -2.4958 -3.2229 -1.4077 H 0 0 0.8430 -3.5634 0.4120 H 0 0 0.1499 -3.9185 -1.8840 H 0 0 -3.7184 -1.7326 0.3854 H 0 0 -2.6138 -0.7566 1.3794 H 0 0 -4.8235 1.9312 -0.2227 H 0 0 -3.8962 2.7424 2.3561 H 0 0 0.0087 0.5655 1.5991 H 0 0 2.2867 2.8627 2.2120 H 0 0 -0.8179 -1.2397 -1.8157 H 0 0 -2.5080 -4.9417 0.0756 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 30 > 2.13497 > -13.22813 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1143 2.4740 2.3042 N 0 0 -0.3386 1.3678 2.3735 C 0 0 -0.9585 3.3155 1.2430 C 0 0 0.6076 0.9481 1.5133 N 0 0 0.0137 2.9722 0.2903 C 0 0 0.7375 1.8035 0.4874 C 0 0 0.4122 3.6017 -0.8632 N 0 0 1.3623 2.8383 -1.3560 C 0 0 1.5964 1.7323 -0.5768 N 0 0 -1.7315 4.4551 1.1240 N 0 0 -3.9944 0.5648 -0.5012 P 0 0 -3.7957 -0.9459 -1.0335 O 0 0 -2.4739 -1.8528 -1.2179 P 0 0 -1.8809 -2.0279 0.2721 O 0 0 -0.5714 -2.8031 0.8094 P 0 0 3.0216 -1.4426 -0.0798 C 0 0 3 0 0 0 2.9124 -0.0487 0.2772 O 0 0 2.9180 -1.5055 -1.6003 C 0 0 3 0 0 0 2.5867 0.7152 -0.8951 C 0 0 3 0 0 0 2.1094 -0.2746 -1.9440 C 0 0 3 0 0 0 1.9838 -2.2411 0.7094 C 0 0 0.6674 -1.9041 0.2925 O 0 0 -0.6142 -2.5336 2.4033 O 0 0 -0.5097 -4.2536 0.4268 O 0 0 -3.0691 -3.3158 -1.5627 O 0 0 -1.4958 -1.3290 -2.2282 O 0 0 -2.8990 1.4192 -1.3268 O 0 0 -5.4016 1.0748 -0.6147 O 0 0 -3.4131 0.5495 1.0053 O 0 0 2.4054 0.1896 -3.2501 O 0 0 2.3090 -2.6940 -2.0648 O 0 0 -0.5038 0.7357 3.2391 H 0 0 1.9119 3.0297 -2.2677 H 0 0 -1.6145 5.0780 0.3363 H 0 0 -2.4211 4.6676 1.8318 H 0 0 4.0156 -1.7790 0.2371 H 0 0 3.9178 -1.4427 -2.0477 H 0 0 3.4937 1.2458 -1.2114 H 0 0 1.0329 -0.4631 -1.8855 H 0 0 2.0670 -2.0116 1.7768 H 0 0 2.1422 -3.3150 0.5665 H 0 0 -0.6780 -1.6101 2.7259 H 0 0 -3.7183 -3.7195 -0.9483 H 0 0 -1.9591 1.1401 -1.2980 H 0 0 -3.5431 1.3398 1.5716 H 0 0 2.1561 -0.5135 -3.8737 H 0 0 2.2122 -2.6174 -3.0292 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 31 > 2.17349 > -13.18961 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0151 3.9593 -1.2465 N 0 0 -0.0025 2.8880 -0.4195 C 0 0 -0.0624 3.7489 -2.5924 C 0 0 -0.0895 1.5823 -0.7360 N 0 0 -0.1541 2.4176 -3.0280 C 0 0 -0.1594 1.4178 -2.0657 C 0 0 -0.2470 1.8764 -4.2879 N 0 0 -0.3077 0.5759 -4.0977 C 0 0 -0.2527 0.2465 -2.7688 N 0 0 -0.0504 4.8109 -3.4771 N 0 0 -1.7407 1.3946 3.1531 P 0 0 -0.6367 0.2309 2.9982 O 0 0 0.2876 -0.5285 4.0805 P 0 0 1.2568 -1.4348 3.1622 O 0 0 2.4519 -1.0669 2.1419 P 0 0 0.1723 -1.7895 -0.0673 C 0 0 3 0 0 0 0.7505 -1.2710 -1.2777 O 0 0 -1.1534 -2.4097 -0.4768 C 0 0 3 0 0 0 -0.3015 -1.1064 -2.2460 C 0 0 3 0 0 0 -1.6140 -1.4516 -1.5535 C 0 0 3 0 0 0 1.1296 -2.7807 0.5795 C 0 0 2.3613 -2.1782 0.9689 O 0 0 1.9602 0.2947 1.4206 O 0 0 3.8091 -0.9545 2.7742 O 0 0 1.2658 0.6320 4.6362 O 0 0 -0.4604 -1.2880 5.1360 O 0 0 -2.8809 0.7237 4.0811 O 0 0 -1.1993 2.6979 3.6634 O 0 0 -2.4400 1.4820 1.6996 O 0 0 -2.5179 -2.0886 -2.4397 O 0 0 -2.0740 -2.4451 0.5976 O 0 0 0.0617 3.1130 0.6397 H 0 0 -0.3915 -0.1687 -4.8778 H 0 0 0.0161 5.7553 -3.1228 H 0 0 -0.1078 4.6526 -4.4740 H 0 0 -0.0041 -0.9449 0.6046 H 0 0 -1.0394 -3.4238 -0.8785 H 0 0 -0.0912 -1.7890 -3.0784 H 0 0 -2.1199 -0.5816 -1.1181 H 0 0 1.3887 -3.5696 -0.1349 H 0 0 0.6782 -3.2611 1.4532 H 0 0 2.0786 1.1480 1.8893 H 0 0 0.9176 1.2696 5.2952 H 0 0 -3.2734 -0.1316 3.8049 H 0 0 -3.0708 2.2111 1.5197 H 0 0 -2.7130 -1.4616 -3.1569 H 0 0 -1.6958 -3.0127 1.2903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 32 > 2.23213 > -13.13097 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1401 -4.7820 1.5767 N 0 0 0.9829 -4.2161 1.1599 C 0 0 3.1842 -3.9697 1.9114 C 0 0 0.6879 -2.9099 1.0180 N 0 0 2.9799 -2.5856 1.7965 C 0 0 1.7398 -2.1472 1.3545 C 0 0 3.8079 -1.5174 2.0462 N 0 0 3.0896 -0.4524 1.7604 C 0 0 1.8293 -0.7813 1.3373 N 0 0 4.3846 -4.5024 2.3426 N 0 0 -4.0242 0.3775 -0.3978 P 0 0 -2.7190 -0.2717 -1.0895 O 0 0 -2.3573 -0.5057 -2.6460 P 0 0 -2.2685 0.9737 -3.2844 O 0 0 -1.2242 2.1890 -3.0950 P 0 0 0.7935 2.3704 0.2439 C 0 0 3 0 0 0 1.3253 1.0577 -0.0236 O 0 0 -0.2627 2.2023 1.3309 C 0 0 3 0 0 0 0.7850 0.1409 0.9406 C 0 0 3 0 0 0 0.2331 0.9845 2.0779 C 0 0 3 0 0 0 0.2520 2.9483 -1.0583 C 0 0 -0.7792 2.0998 -1.5469 O 0 0 0.0792 1.6894 -3.9126 O 0 0 -1.7496 3.5267 -3.5289 O 0 0 -0.8242 -1.0164 -2.5964 O 0 0 -3.2956 -1.4355 -3.3595 O 0 0 -3.7502 0.1966 1.1848 O 0 0 -5.3334 -0.1935 -0.8593 O 0 0 -3.8715 1.9694 -0.6257 O 0 0 -0.8347 0.3326 2.7413 O 0 0 -0.3153 3.3322 2.1838 O 0 0 0.1885 -4.9097 0.9070 H 0 0 3.4269 0.5722 1.8419 H 0 0 4.4890 -5.5057 2.4106 H 0 0 5.1576 -3.9001 2.5912 H 0 0 1.6211 2.9982 0.5953 H 0 0 -1.2680 2.0323 0.9313 H 0 0 -0.0076 -0.4345 0.4471 H 0 0 0.9884 1.2611 2.8226 H 0 0 1.0521 2.9991 -1.8043 H 0 0 -0.1589 3.9506 -0.9045 H 0 0 0.4654 0.8117 -3.7077 H 0 0 -0.1666 -0.4927 -2.0915 H 0 0 -2.9195 0.5464 1.5700 H 0 0 -4.1192 2.3489 -1.4953 H 0 0 -0.4800 -0.4837 3.1327 H 0 0 -0.5528 4.1005 1.6371 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 33 > 2.28616 > -13.07694 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3194 -0.4044 -3.2139 N 0 0 -4.6648 0.4945 -2.2621 C 0 0 -3.0995 -1.0103 -3.1324 C 0 0 -3.9542 0.9050 -1.1942 N 0 0 -2.2786 -0.6513 -2.0519 C 0 0 -2.7628 0.2883 -1.1533 C 0 0 -1.0220 -1.0690 -1.6837 N 0 0 -0.7476 -0.3999 -0.5840 C 0 0 -1.7671 0.4420 -0.2264 N 0 0 -2.7030 -1.9355 -4.0795 N 0 0 -0.9453 5.3736 8.7861 P 0 0 -0.0597 5.3401 7.4390 O 0 0 -0.4840 5.4592 5.8868 P 0 0 0.8749 5.1704 5.0663 O 0 0 1.8890 3.9141 5.0697 P 0 0 -0.0822 1.7214 2.4508 C 0 0 3 0 0 0 -0.5117 1.9278 1.0960 O 0 0 -1.3391 1.3877 3.2407 C 0 0 3 0 0 0 -1.8047 1.3165 0.9312 C 0 0 3 0 0 0 -2.1273 0.5861 2.2284 C 0 0 3 0 0 0 0.6495 2.9598 2.9474 C 0 0 1.1339 2.7346 4.2619 O 0 0 3.0804 4.3901 4.0844 O 0 0 2.3612 3.5140 6.4383 O 0 0 -1.3794 4.1374 5.6358 O 0 0 -1.1658 6.7465 5.5247 O 0 0 0.1598 5.3579 9.9661 O 0 0 -1.9750 4.2872 8.8956 O 0 0 -1.5420 6.8731 8.8559 O 0 0 -3.5131 0.6311 2.5206 O 0 0 -1.0579 0.6161 4.3926 O 0 0 -5.6457 0.9431 -2.3771 H 0 0 0.1652 -0.4866 -0.0104 H 0 0 -3.3236 -2.1659 -4.8434 H 0 0 -1.7989 -2.3837 -4.0169 H 0 0 0.6085 0.8679 2.4676 H 0 0 -1.8953 2.2828 3.5427 H 0 0 -2.5222 2.1185 0.7216 H 0 0 -1.8122 -0.4643 2.2243 H 0 0 -0.0133 3.8320 2.9355 H 0 0 1.4892 3.1813 2.2804 H 0 0 2.8599 4.7234 3.1890 H 0 0 -1.0026 3.2597 5.8581 H 0 0 0.8594 6.0454 9.9693 H 0 0 -2.3186 7.1001 8.3013 H 0 0 -3.9787 0.1819 1.7947 H 0 0 -0.4597 1.1371 4.9548 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 34 > 2.32348 > -13.03962 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3747 5.3763 -0.9205 N 0 0 1.4992 4.5673 -0.2787 C 0 0 3.2659 4.8178 -1.7892 C 0 0 1.3660 3.2301 -0.3689 N 0 0 3.2085 3.4258 -1.9574 C 0 0 2.2596 2.7208 -1.2314 C 0 0 3.9491 2.5737 -2.7381 N 0 0 3.4667 1.3754 -2.4883 C 0 0 2.4406 1.4075 -1.5818 N 0 0 4.1821 5.6009 -2.4660 N 0 0 6.7550 1.7668 -0.2041 P 0 0 6.6303 0.5408 -1.2467 O 0 0 7.6950 -0.0794 -2.2909 P 0 0 6.8565 -1.2352 -3.0468 O 0 0 6.0571 -2.5070 -2.4512 P 0 0 2.4696 -1.9285 -1.0256 C 0 0 3 0 0 0 2.6159 -0.6245 -0.4330 O 0 0 1.8238 -1.6987 -2.3852 C 0 0 3 0 0 0 1.6878 0.2784 -1.0668 C 0 0 3 0 0 0 0.8944 -0.5413 -2.0849 C 0 0 3 0 0 0 3.8224 -2.6252 -1.0791 C 0 0 4.7348 -1.8283 -1.8205 O 0 0 5.5005 -3.2496 -3.7752 O 0 0 6.8450 -3.3767 -1.5165 O 0 0 7.8367 1.0749 -3.4132 O 0 0 8.9875 -0.5281 -1.6755 O 0 0 6.7684 3.0766 -1.1498 O 0 0 7.8955 1.6640 0.7649 O 0 0 5.2923 1.8173 0.4822 O 0 0 0.5411 0.1712 -3.2532 O 0 0 1.1228 -2.8439 -2.8375 O 0 0 0.8140 5.0646 0.3993 H 0 0 3.8276 0.4615 -2.9360 H 0 0 4.8432 5.1835 -3.1070 H 0 0 4.1933 6.6005 -2.3157 H 0 0 1.8051 -2.5141 -0.3776 H 0 0 2.5460 -1.4296 -3.1617 H 0 0 1.0146 0.6556 -0.2894 H 0 0 -0.0312 -0.9162 -1.6302 H 0 0 4.2310 -2.7368 -0.0697 H 0 0 3.7308 -3.6147 -1.5386 H 0 0 6.1186 -3.7938 -4.3079 H 0 0 8.5101 0.9697 -4.1185 H 0 0 7.5950 3.3112 -1.6226 H 0 0 5.1397 2.4353 1.2283 H 0 0 -0.0034 0.9289 -2.9795 H 0 0 0.4707 -3.0908 -2.1600 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 35 > 2.34928 > -13.01382 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3911 3.5571 -2.3286 N 0 0 2.8440 2.3403 -2.0999 C 0 0 2.9357 4.6246 -1.6119 C 0 0 1.8724 2.0042 -1.2308 N 0 0 1.9154 4.3802 -0.6789 C 0 0 1.4497 3.0785 -0.5469 C 0 0 1.2521 5.2221 0.1805 N 0 0 0.4043 4.4511 0.8255 C 0 0 0.4856 3.1418 0.4228 N 0 0 3.4689 5.8858 -1.8028 N 0 0 -0.9734 -5.3836 2.3220 P 0 0 -2.3128 -5.1192 1.4639 O 0 0 -3.2954 -3.8401 1.4013 P 0 0 -2.5084 -2.7854 0.4665 O 0 0 -2.0902 -2.8136 -1.0924 P 0 0 -0.3843 -0.2228 0.5960 C 0 0 3 0 0 0 -0.5632 1.0695 -0.0136 O 0 0 0.6874 -0.0114 1.6589 C 0 0 3 0 0 0 -0.3118 2.0672 0.9906 C 0 0 3 0 0 0 0.3589 1.3736 2.1793 C 0 0 3 0 0 0 -0.0438 -1.2446 -0.4779 C 0 0 -1.1884 -1.4836 -1.2920 O 0 0 -1.0315 -4.0323 -1.1963 O 0 0 -3.2415 -2.9144 -2.0507 O 0 0 -4.5089 -4.3463 0.4600 O 0 0 -3.7210 -3.2978 2.7340 O 0 0 -0.4132 -6.8008 1.7862 O 0 0 -1.1734 -5.3326 3.8095 O 0 0 0.1061 -4.3176 1.7701 O 0 0 -0.5823 1.2547 3.2430 O 0 0 1.9913 0.0140 1.0929 O 0 0 3.2441 1.5283 -2.6973 H 0 0 -0.2842 4.7789 1.5927 H 0 0 4.2087 6.0187 -2.4787 H 0 0 3.1374 6.6733 -1.2623 H 0 0 -1.3411 -0.4713 1.0710 H 0 0 0.6559 -0.7867 2.4314 H 0 0 -1.2818 2.5015 1.2619 H 0 0 1.2347 1.9090 2.5615 H 0 0 0.7405 -0.8700 -1.1433 H 0 0 0.2989 -2.1804 -0.0304 H 0 0 -1.3718 -4.9508 -1.2481 H 0 0 -5.2018 -4.9219 0.8488 H 0 0 -0.2336 -6.9089 0.8280 H 0 0 0.3181 -4.3141 0.8127 H 0 0 -0.8070 2.1554 3.5331 H 0 0 2.2149 -0.8936 0.8261 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 36 > 2.41934 > -12.94376 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1104 4.2644 2.5863 N 0 0 0.6483 3.1905 2.9093 C 0 0 -0.3606 4.5172 1.2691 C 0 0 1.2231 2.2890 2.0905 N 0 0 0.1953 3.6334 0.3313 C 0 0 0.9548 2.5750 0.8067 C 0 0 0.1308 3.6003 -1.0396 N 0 0 0.8274 2.5398 -1.3907 C 0 0 1.3579 1.8883 -0.3110 N 0 0 -1.1324 5.5995 0.8899 N 0 0 -2.6327 0.2847 0.1017 P 0 0 -2.4064 -1.2885 -0.1698 O 0 0 -2.8884 -2.6076 0.6228 P 0 0 -2.1585 -3.8093 -0.1689 O 0 0 -0.6754 -4.4417 -0.1239 P 0 0 1.7596 -1.5023 -0.9732 C 0 0 3 0 0 0 1.2746 -0.4325 -0.1422 O 0 0 2.3639 -0.8026 -2.1813 C 0 0 3 0 0 0 2.1675 0.6857 -0.3035 C 0 0 3 0 0 0 3.0221 0.4111 -1.5496 C 0 0 3 0 0 0 0.6252 -2.4689 -1.2735 C 0 0 0.3175 -3.1671 -0.0706 O 0 0 -0.5724 -5.0353 1.3782 O 0 0 -0.3768 -5.4444 -1.2004 O 0 0 -2.0942 -2.5242 2.0279 O 0 0 -4.3756 -2.7635 0.7479 O 0 0 -4.2121 0.4044 0.4216 O 0 0 -2.1566 1.1698 -1.0126 O 0 0 -1.9310 0.5657 1.5289 O 0 0 4.3406 0.0494 -1.1397 O 0 0 1.3386 -0.3905 -3.0752 O 0 0 0.8138 3.0368 3.9701 H 0 0 0.9699 2.2081 -2.4092 H 0 0 -1.3191 5.7824 -0.0867 H 0 0 -1.5162 6.2122 1.5965 H 0 0 2.5423 -2.0130 -0.3966 H 0 0 3.0568 -1.4578 -2.7187 H 0 0 2.8007 0.7328 0.5909 H 0 0 3.1133 1.2628 -2.2296 H 0 0 0.9314 -3.1922 -2.0356 H 0 0 -0.2756 -1.9465 -1.6071 H 0 0 -0.9968 -5.8971 1.5759 H 0 0 -2.4215 -1.9130 2.7216 H 0 0 -4.5961 -0.1501 1.1335 H 0 0 -1.8373 1.4925 1.8359 H 0 0 4.7322 0.8262 -0.7048 H 0 0 1.7650 0.0917 -3.8040 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 37 > 2.4248 > -12.9383 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8623 -2.8228 -1.6595 N 0 0 -0.3332 -2.2667 -0.5452 C 0 0 -1.8763 -2.1710 -2.2969 C 0 0 -0.6655 -1.1099 0.0579 N 0 0 -2.3019 -0.9533 -1.7436 C 0 0 -1.6646 -0.4998 -0.5965 C 0 0 -3.2794 -0.0720 -2.1359 N 0 0 -3.2392 0.8976 -1.2484 C 0 0 -2.2736 0.6887 -0.2968 N 0 0 -2.4493 -2.6978 -3.4390 N 0 0 1.5623 1.0763 -3.0438 P 0 0 3.0724 0.8658 -2.5244 O 0 0 3.7198 -0.0382 -1.3573 P 0 0 2.7735 0.1946 -0.0709 O 0 0 2.8780 -0.3776 1.4363 P 0 0 -0.2453 1.7208 2.3202 C 0 0 3 0 0 0 -0.5722 1.7778 0.9209 O 0 0 -1.2525 0.7400 2.8965 C 0 0 3 0 0 0 -1.9980 1.5987 0.7995 C 0 0 3 0 0 0 -2.5220 1.1292 2.1591 C 0 0 3 0 0 0 1.2200 1.3491 2.4996 C 0 0 1.4491 0.0080 2.0871 O 0 0 2.7648 -1.9785 1.2410 O 0 0 4.0788 0.0741 2.2145 O 0 0 3.3852 -1.5544 -1.8066 O 0 0 5.1775 0.2230 -1.1110 O 0 0 1.7382 2.0051 -4.3561 O 0 0 0.6156 1.6412 -2.0260 O 0 0 1.1149 -0.3476 -3.6599 O 0 0 -3.1479 2.2303 2.8163 O 0 0 -1.3564 0.8501 4.3000 O 0 0 0.4656 -2.8311 -0.0777 H 0 0 -3.8784 1.7702 -1.2443 H 0 0 -2.1138 -3.5777 -3.8065 H 0 0 -3.2004 -2.2123 -3.9104 H 0 0 -0.3937 2.7249 2.7391 H 0 0 -0.9877 -0.2921 2.6437 H 0 0 -2.4160 2.5737 0.5211 H 0 0 -3.2507 0.3140 2.1141 H 0 0 1.5107 1.4303 3.5515 H 0 0 1.8489 2.0221 1.9065 H 0 0 3.5528 -2.4742 0.9324 H 0 0 2.4521 -1.8106 -1.9630 H 0 0 2.3332 1.7016 -5.0743 H 0 0 0.7760 -1.0421 -3.0570 H 0 0 -3.9333 2.4703 2.2953 H 0 0 -2.1028 0.2942 4.5816 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 38 > 2.48837 > -12.87473 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8670 5.4170 1.0986 N 0 0 1.9493 4.7317 1.5370 C 0 0 -0.0352 4.7754 0.3016 C 0 0 2.2895 3.4507 1.2968 N 0 0 0.2291 3.4334 -0.0116 C 0 0 1.3783 2.8571 0.5099 C 0 0 -0.4640 2.5251 -0.7724 N 0 0 0.2416 1.4169 -0.7079 C 0 0 1.3714 1.5655 0.0522 N 0 0 -1.1583 5.4295 -0.1689 N 0 0 -3.7393 1.1299 0.0099 P 0 0 -3.0330 -0.3157 -0.1025 O 0 0 -2.6276 -1.4063 1.0149 P 0 0 -1.9786 -2.6315 0.1909 O 0 0 -1.0337 -2.7092 -1.1147 P 0 0 2.2741 -1.7459 0.8125 C 0 0 3 0 0 0 1.7653 -0.4463 1.1841 O 0 0 3.3187 -1.5095 -0.2773 C 0 0 3 0 0 0 2.3658 0.5502 0.3403 C 0 0 3 0 0 0 2.9108 -0.1809 -0.8775 C 0 0 3 0 0 0 1.0930 -2.6456 0.4520 C 0 0 0.3897 -2.0993 -0.6542 O 0 0 -0.7446 -4.2926 -1.2770 O 0 0 -1.6056 -2.0622 -2.3430 O 0 0 -1.3704 -0.7276 1.7693 O 0 0 -3.7472 -1.8078 1.9311 O 0 0 -5.1692 0.8442 0.7058 O 0 0 -3.8224 1.8900 -1.2819 O 0 0 -2.9081 1.8905 1.1694 O 0 0 4.0149 0.4988 -1.4507 O 0 0 3.3560 -2.5402 -1.2448 O 0 0 2.6330 5.2908 2.1666 H 0 0 -0.0225 0.4868 -1.1900 H 0 0 -1.3147 6.3966 0.0801 H 0 0 -1.8262 4.9496 -0.7570 H 0 0 2.7630 -2.1696 1.6974 H 0 0 4.3166 -1.4393 0.1730 H 0 0 3.1754 1.0236 0.9084 H 0 0 2.1694 -0.3259 -1.6696 H 0 0 0.4099 -2.7163 1.3037 H 0 0 1.4357 -3.6535 0.1984 H 0 0 -1.4189 -4.8534 -1.7160 H 0 0 -0.5986 -0.4358 1.2404 H 0 0 -5.9074 0.5102 0.1531 H 0 0 -2.8212 1.4641 2.0483 H 0 0 4.6900 0.6217 -0.7620 H 0 0 3.9807 -2.2674 -1.9384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 39 > 2.54128 > -12.82182 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2440 2.9475 -0.7079 N 0 0 2.4051 2.8008 0.3450 C 0 0 3.2685 1.9773 -1.6672 C 0 0 1.5485 1.7946 0.6049 N 0 0 2.4105 0.8814 -1.4899 C 0 0 1.6051 0.8647 -0.3613 C 0 0 2.1959 -0.2418 -2.2512 N 0 0 1.2818 -0.9290 -1.5989 C 0 0 0.8917 -0.3024 -0.4464 N 0 0 4.1068 2.0830 -2.7609 N 0 0 2.8516 -9.8275 1.1031 P 0 0 1.8452 -8.5828 0.9035 O 0 0 1.6469 -7.5558 -0.3247 P 0 0 0.5494 -6.4987 0.2038 O 0 0 -1.0137 -6.6826 0.5676 P 0 0 -1.0678 -2.8444 0.8369 C 0 0 3 0 0 0 -0.9367 -1.7485 -0.0790 O 0 0 0.2187 -2.8500 1.6567 C 0 0 3 0 0 0 -0.0919 -0.7530 0.5254 C 0 0 3 0 0 0 0.5311 -1.3717 1.7805 C 0 0 3 0 0 0 -1.3659 -4.1199 0.0661 C 0 0 -1.5019 -5.1977 0.9790 O 0 0 -1.7097 -6.9503 -0.8676 O 0 0 -1.2851 -7.7391 1.5987 O 0 0 3.0164 -6.6966 -0.3306 O 0 0 1.3121 -8.2030 -1.6366 O 0 0 4.3081 -9.1356 1.2099 O 0 0 2.7360 -10.8925 0.0518 O 0 0 2.5638 -10.3399 2.6079 O 0 0 -0.1319 -0.8558 2.9320 O 0 0 1.2779 -3.5092 0.9738 O 0 0 2.4276 3.6021 1.0757 H 0 0 0.8752 -1.8788 -1.9186 H 0 0 4.7072 2.8909 -2.8544 H 0 0 4.1222 1.3632 -3.4708 H 0 0 -1.9108 -2.6141 1.5017 H 0 0 0.0778 -3.3486 2.6206 H 0 0 -0.7248 0.1121 0.7570 H 0 0 1.6018 -1.1682 1.8870 H 0 0 -2.3043 -4.0129 -0.4892 H 0 0 -0.5880 -4.3235 -0.6782 H 0 0 -2.6513 -7.2238 -0.8930 H 0 0 3.2927 -6.2415 0.4931 H 0 0 4.4495 -8.4301 1.8764 H 0 0 2.9784 -11.1752 2.9117 H 0 0 0.0568 0.0975 2.9722 H 0 0 1.3739 -3.1087 0.0943 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 40 > 2.56037 > -12.80273 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3386 5.7268 -1.8984 N 0 0 0.0012 4.7964 -2.8218 C 0 0 -0.6719 5.3124 -0.6420 C 0 0 0.0649 3.4579 -2.6849 N 0 0 -0.6397 3.9311 -0.3953 C 0 0 -0.2724 3.0937 -1.4380 C 0 0 -0.9130 3.2002 0.7352 N 0 0 -0.7136 1.9461 0.3888 C 0 0 -0.3186 1.8262 -0.9162 N 0 0 -1.0222 6.2249 0.3350 N 0 0 2.5177 1.2742 3.0610 P 0 0 1.0531 0.6439 3.3162 O 0 0 0.4808 -0.2073 4.5648 P 0 0 -0.9481 -0.7476 4.0446 O 0 0 -1.3896 -1.8048 2.9081 P 0 0 0.1156 -1.5305 -0.6945 C 0 0 3 0 0 0 -0.7804 -0.4770 -1.0963 O 0 0 1.4562 -0.8528 -0.4575 C 0 0 3 0 0 0 0.0024 0.6072 -1.6395 C 0 0 3 0 0 0 1.4651 0.1644 -1.5778 C 0 0 3 0 0 0 -0.4570 -2.2723 0.5052 C 0 0 -0.4460 -1.4308 1.6507 O 0 0 -0.7846 -3.2083 3.4382 O 0 0 -2.8604 -1.8297 2.6102 O 0 0 1.4100 -1.5300 4.5849 O 0 0 0.4251 0.5390 5.8656 O 0 0 2.7245 2.2876 4.3033 O 0 0 3.6258 0.2805 2.8748 O 0 0 2.2975 2.2769 1.8134 O 0 0 2.3832 1.2094 -1.3303 O 0 0 2.5353 -1.7594 -0.5805 O 0 0 0.2569 5.1833 -3.8025 H 0 0 -0.8359 1.0974 1.0454 H 0 0 -1.0300 7.2117 0.1162 H 0 0 -1.2657 5.9169 1.2666 H 0 0 0.1832 -2.2370 -1.5322 H 0 0 1.5281 -0.3547 0.5148 H 0 0 -0.3158 0.7558 -2.6774 H 0 0 1.7566 -0.3225 -2.5175 H 0 0 0.1416 -3.1610 0.7275 H 0 0 -1.4877 -2.5784 0.2992 H 0 0 -1.2616 -3.6904 4.1468 H 0 0 2.3049 -1.4744 4.9826 H 0 0 2.9906 1.9224 5.1736 H 0 0 2.2790 1.9107 0.9040 H 0 0 2.3181 1.8357 -2.0713 H 0 0 2.4366 -2.4286 0.1179 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 41 > 2.58315 > -12.77995 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9083 1.4042 -3.5956 N 0 0 -2.4587 0.2080 -3.1489 C 0 0 -2.1730 2.5219 -3.3277 C 0 0 -1.3429 -0.0624 -2.4456 N 0 0 -0.9875 2.3479 -2.5967 C 0 0 -0.6517 1.0613 -2.2005 C 0 0 -0.0395 3.2476 -2.1717 N 0 0 0.8529 2.5254 -1.5289 C 0 0 0.5246 1.1955 -1.5135 N 0 0 -2.5902 3.7656 -3.7632 N 0 0 1.0239 1.7627 3.3942 P 0 0 -0.4757 1.2863 3.7518 O 0 0 -1.6514 0.6546 2.8460 P 0 0 -1.1158 -0.8089 2.4236 O 0 0 -1.8325 -1.9748 1.5630 P 0 0 0.6651 -2.0377 -0.3407 C 0 0 3 0 0 0 0.4136 -0.6459 -0.0649 O 0 0 2.0275 -2.0740 -1.0184 C 0 0 3 0 0 0 1.2982 0.1559 -0.8642 C 0 0 3 0 0 0 2.0088 -0.7896 -1.8207 C 0 0 3 0 0 0 0.6219 -2.8265 0.9646 C 0 0 -0.7058 -3.1194 1.3929 O 0 0 -2.8586 -2.6316 2.6277 O 0 0 -2.4837 -1.5118 0.2925 O 0 0 -2.8189 0.3359 3.9179 O 0 0 -2.0846 1.5157 1.6951 O 0 0 1.7264 0.4331 2.8043 O 0 0 1.7554 2.3984 4.5404 O 0 0 0.8590 2.7133 2.0987 O 0 0 3.3166 -0.3413 -2.1312 O 0 0 2.1649 -3.1973 -1.8683 O 0 0 -3.0822 -0.6460 -3.3906 H 0 0 1.7468 2.9090 -1.0560 H 0 0 -2.0441 4.5924 -3.5627 H 0 0 -3.4518 3.8493 -4.2852 H 0 0 -0.1214 -2.3941 -1.0172 H 0 0 2.8543 -2.0755 -0.2978 H 0 0 2.0029 0.6489 -0.1837 H 0 0 1.4713 -0.9249 -2.7662 H 0 0 1.1192 -3.7932 0.8382 H 0 0 1.1272 -2.2912 1.7742 H 0 0 -3.5177 -3.2838 2.3081 H 0 0 -2.6077 -0.2238 4.6951 H 0 0 1.2975 -0.0307 2.0549 H 0 0 1.6362 3.2185 1.7785 H 0 0 3.8084 -0.2336 -1.2994 H 0 0 2.0905 -3.9946 -1.3170 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 42 > 2.60178 > -12.76132 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8233 -0.0483 -3.4920 N 0 0 -0.2883 0.1591 -2.2657 C 0 0 -2.1778 -0.1687 -3.6034 C 0 0 -0.9177 0.2718 -1.0809 N 0 0 -2.9289 -0.0673 -2.4222 C 0 0 -2.2452 0.1495 -1.2346 C 0 0 -4.2819 -0.1451 -2.1945 N 0 0 -4.4197 0.0215 -0.8966 C 0 0 -3.2154 0.2073 -0.2707 N 0 0 -2.7714 -0.3816 -4.8332 N 0 0 -6.9400 4.5593 5.7757 P 0 0 -6.1004 3.3849 6.4953 O 0 0 -4.8730 2.4824 5.9635 P 0 0 -3.6314 3.5077 5.8461 O 0 0 -2.0855 3.2416 5.4644 P 0 0 -1.1771 1.1836 2.3310 C 0 0 3 0 0 0 -2.1727 1.5445 1.3552 O 0 0 -1.6943 -0.0751 3.0149 C 0 0 3 0 0 0 -3.0416 0.4158 1.1534 C 0 0 3 0 0 0 -2.4168 -0.7667 1.8803 C 0 0 3 0 0 0 -0.9414 2.3565 3.2732 C 0 0 -2.1487 2.6570 3.9613 O 0 0 -1.4867 4.7316 5.2780 O 0 0 -1.3426 2.3878 6.4510 O 0 0 -4.4927 1.5736 7.2452 O 0 0 -5.1632 1.7038 4.7133 O 0 0 -7.8763 5.1375 6.9603 O 0 0 -7.6924 4.1384 4.5471 O 0 0 -5.8729 5.7477 5.5332 O 0 0 -3.4034 -1.6529 2.3789 O 0 0 -0.6363 -0.8750 3.5092 O 0 0 0.7923 0.2458 -2.2354 H 0 0 -5.3590 0.0172 -0.3606 H 0 0 -2.1958 -0.4480 -5.6616 H 0 0 -3.7751 -0.4729 -4.9138 H 0 0 -0.2443 0.9765 1.7917 H 0 0 -2.3856 0.1328 3.8399 H 0 0 -4.0221 0.6746 1.5722 H 0 0 -1.7190 -1.3427 1.2611 H 0 0 -0.6551 3.2496 2.7090 H 0 0 -0.1477 2.1193 3.9886 H 0 0 -1.9344 5.3466 4.6588 H 0 0 -4.2887 2.0167 8.0961 H 0 0 -7.4534 5.4467 7.7896 H 0 0 -5.2545 5.6811 4.7748 H 0 0 -3.8925 -2.0037 1.6152 H 0 0 -0.1682 -0.3551 4.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 43 > 2.67561 > -12.68749 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.2375 -3.5630 2.6979 N 0 0 3.7968 -2.7761 1.6885 C 0 0 3.7639 -3.3398 3.9578 C 0 0 2.9174 -1.7580 1.7387 N 0 0 2.8422 -2.2940 4.1193 C 0 0 2.4764 -1.5721 2.9923 C 0 0 2.1923 -1.8155 5.2320 N 0 0 1.4446 -0.8263 4.7919 C 0 0 1.5750 -0.6445 3.4404 N 0 0 4.1830 -4.1194 5.0194 N 0 0 -5.7033 0.1407 -4.4389 P 0 0 -4.4196 0.6422 -3.6038 O 0 0 -4.0134 2.0794 -2.9945 P 0 0 -2.5353 1.8660 -2.3856 O 0 0 -1.1594 1.3370 -3.0422 P 0 0 0.6628 0.4679 0.3442 C 0 0 3 0 0 0 0.2887 -0.2833 1.5090 O 0 0 1.0806 1.8420 0.8497 C 0 0 3 0 0 0 0.8653 0.3536 2.6633 C 0 0 3 0 0 0 1.7468 1.4907 2.1622 C 0 0 3 0 0 0 -0.5016 0.4960 -0.6342 C 0 0 -0.1218 1.1914 -1.8110 O 0 0 -1.4955 -0.1846 -3.4746 O 0 0 -0.6524 2.1888 -4.1708 O 0 0 -3.7619 2.9974 -4.3010 O 0 0 -5.0052 2.6470 -2.0211 O 0 0 -6.9635 0.5985 -3.5353 O 0 0 -5.6967 -1.3205 -4.7817 O 0 0 -5.7864 1.1228 -5.7184 O 0 0 1.7230 2.5948 3.0500 O 0 0 1.9909 2.4807 -0.0251 O 0 0 4.2079 -2.9972 0.7095 H 0 0 0.7916 -0.2145 5.3996 H 0 0 4.8463 -4.8655 4.8604 H 0 0 3.8291 -3.9556 5.9523 H 0 0 1.5167 -0.0315 -0.1326 H 0 0 0.2242 2.5078 1.0133 H 0 0 0.0391 0.7263 3.2807 H 0 0 2.7926 1.1998 2.0086 H 0 0 -1.3722 0.9828 -0.1810 H 0 0 -0.7971 -0.5279 -0.8861 H 0 0 -1.8822 -0.7990 -2.8157 H 0 0 -3.1276 2.6910 -4.9835 H 0 0 -7.0478 1.5434 -3.2845 H 0 0 -5.1992 0.9537 -6.4858 H 0 0 2.0864 2.2926 3.8999 H 0 0 1.5439 2.5945 -0.8811 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 44 > 2.72003 > -12.64307 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4756 0.3349 4.9204 N 0 0 1.6258 0.3259 4.2057 C 0 0 -0.6883 -0.0021 4.2931 C 0 0 1.8076 0.0219 2.9061 N 0 0 -0.6074 -0.3390 2.9334 C 0 0 0.6401 -0.3016 2.3288 C 0 0 -1.5705 -0.7146 2.0289 N 0 0 -0.9241 -0.8983 0.8973 C 0 0 0.4171 -0.6567 1.0245 N 0 0 -1.8883 -0.0050 4.9789 N 0 0 -1.4144 2.9963 0.5580 P 0 0 -1.2436 2.1380 -0.7952 O 0 0 -2.2239 1.8692 -2.0473 P 0 0 -1.4288 0.7993 -2.9561 O 0 0 -0.0860 0.9558 -3.8388 P 0 0 1.3453 -1.4109 -2.2425 C 0 0 3 0 0 0 0.8123 -0.4804 -1.2843 O 0 0 1.6749 -2.6561 -1.4262 C 0 0 3 0 0 0 1.4311 -0.7268 -0.0133 C 0 0 3 0 0 0 2.1364 -2.0812 -0.0998 C 0 0 3 0 0 0 0.3265 -1.6216 -3.3560 C 0 0 0.3197 -0.5425 -4.2889 O 0 0 -0.6235 1.6181 -5.2135 O 0 0 1.0144 1.7389 -3.1819 O 0 0 -3.4285 0.9972 -1.4140 O 0 0 -2.6666 3.1028 -2.7785 O 0 0 -1.8592 4.4611 0.0378 O 0 0 -0.2075 3.0078 1.4506 O 0 0 -2.7542 2.4259 1.2570 O 0 0 3.5446 -1.8689 -0.1558 O 0 0 0.5271 -3.4718 -1.2247 O 0 0 2.5195 0.6014 4.7550 H 0 0 -1.3810 -1.1958 -0.0363 H 0 0 -1.9050 0.2465 5.9577 H 0 0 -2.7494 -0.2540 4.5113 H 0 0 2.2632 -0.9604 -2.6405 H 0 0 2.4344 -3.2665 -1.9244 H 0 0 2.1326 0.0961 0.1685 H 0 0 1.9271 -2.7399 0.7497 H 0 0 -0.6882 -1.7372 -2.9611 H 0 0 0.5764 -2.5206 -3.9280 H 0 0 -1.3443 1.1686 -5.7038 H 0 0 -3.2141 0.1724 -0.9291 H 0 0 -2.6462 4.5391 -0.5424 H 0 0 -2.7027 1.5940 1.7738 H 0 0 3.8112 -1.4676 0.6891 H 0 0 -0.1709 -2.9277 -0.8257 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 45 > 2.75709 > -12.60601 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2035 3.7286 -3.7585 N 0 0 -0.5314 3.7593 -2.5836 C 0 0 -1.5809 2.5201 -4.2670 C 0 0 -0.1599 2.7294 -1.7996 N 0 0 -1.2397 1.3791 -3.5242 C 0 0 -0.5507 1.5617 -2.3342 C 0 0 -1.4615 0.0425 -3.7521 N 0 0 -0.9171 -0.5757 -2.7254 C 0 0 -0.3548 0.3000 -1.8353 N 0 0 -2.2687 2.4399 -5.4634 N 0 0 -2.8715 -6.5061 -2.7675 P 0 0 -1.4967 -7.3496 -2.6720 O 0 0 0.0182 -6.9403 -3.0516 P 0 0 0.4450 -5.9146 -1.8799 O 0 0 0.5623 -6.0881 -0.2787 P 0 0 0.6143 -2.2010 0.2009 C 0 0 3 0 0 0 -0.3353 -1.1373 0.0240 O 0 0 1.7410 -1.9268 -0.7853 C 0 0 3 0 0 0 0.3344 -0.0216 -0.5976 C 0 0 3 0 0 0 1.8034 -0.4151 -0.7442 C 0 0 3 0 0 0 -0.0683 -3.5445 -0.0073 C 0 0 0.8527 -4.5907 0.2606 O 0 0 -0.9524 -6.3902 0.2005 O 0 0 1.5706 -7.1044 0.1723 O 0 0 0.8647 -8.2751 -2.7120 O 0 0 0.2081 -6.4125 -4.4431 O 0 0 -3.9830 -7.5548 -2.2423 O 0 0 -2.8498 -5.1863 -2.0550 O 0 0 -3.1487 -6.4263 -4.3575 O 0 0 2.4214 0.1357 -1.8898 O 0 0 2.9543 -2.5156 -0.3568 O 0 0 -0.2562 4.7463 -2.2277 H 0 0 -0.9029 -1.6471 -2.5816 H 0 0 -2.4962 3.2866 -5.9669 H 0 0 -2.5479 1.5436 -5.8386 H 0 0 0.9962 -2.1515 1.2294 H 0 0 1.5124 -2.2907 -1.7936 H 0 0 0.2270 0.8417 0.0685 H 0 0 2.3697 -0.0838 0.1355 H 0 0 -0.9234 -3.6416 0.6704 H 0 0 -0.4565 -3.6259 -1.0281 H 0 0 -1.3117 -7.2961 0.0906 H 0 0 0.8525 -9.0192 -3.3509 H 0 0 -4.9062 -7.2455 -2.1240 H 0 0 -3.9003 -5.8861 -4.6816 H 0 0 3.3218 -0.2273 -1.9414 H 0 0 3.6503 -2.2339 -0.9744 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 46 > 2.80525 > -12.55785 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7589 -2.5388 0.8352 N 0 0 3.5033 -1.2307 0.5983 C 0 0 2.7910 -3.2993 1.4238 C 0 0 2.3858 -0.5297 0.8672 N 0 0 1.5826 -2.6612 1.7448 C 0 0 1.4599 -1.3127 1.4418 C 0 0 0.4326 -3.1309 2.3328 N 0 0 -0.3732 -2.0920 2.3862 C 0 0 0.2016 -0.9672 1.8561 N 0 0 3.0055 -4.6393 1.6867 N 0 0 -3.7829 -1.4391 -1.7996 P 0 0 -3.8668 0.1475 -2.0769 O 0 0 -2.9168 1.1435 -2.9192 P 0 0 -1.4257 0.8258 -2.3957 O 0 0 0.0032 1.4850 -2.7506 P 0 0 0.2063 2.1662 0.4632 C 0 0 3 0 0 0 -0.2972 0.8176 0.4189 O 0 0 -0.0658 2.6475 1.8810 C 0 0 3 0 0 0 -0.4391 0.3302 1.7630 C 0 0 3 0 0 0 0.1507 1.3853 2.6865 C 0 0 3 0 0 0 -0.5004 3.0016 -0.5971 C 0 0 0.0798 2.8499 -1.8897 O 0 0 1.0598 0.4954 -2.0297 O 0 0 0.2538 1.6595 -4.2209 O 0 0 -2.9346 0.5199 -4.4108 O 0 0 -3.3159 2.5886 -2.8485 O 0 0 -2.4918 -1.5993 -0.8394 O 0 0 -3.7441 -2.2979 -3.0300 O 0 0 -5.0206 -1.7488 -0.8086 O 0 0 -0.5477 1.4482 3.9177 O 0 0 0.8400 3.6603 2.2778 O 0 0 4.3076 -0.6744 0.1291 H 0 0 -1.3754 -2.0962 2.7928 H 0 0 3.8897 -5.0619 1.4388 H 0 0 2.2856 -5.2012 2.1203 H 0 0 1.2830 2.1328 0.2563 H 0 0 -1.0892 3.0210 2.0091 H 0 0 -1.5100 0.1842 1.9499 H 0 0 1.2141 1.2326 2.9043 H 0 0 -0.4154 4.0658 -0.3557 H 0 0 -1.5653 2.7572 -0.6543 H 0 0 2.0131 0.5837 -2.2422 H 0 0 -2.6879 -0.4215 -4.5337 H 0 0 -2.4538 -1.0801 -0.0084 H 0 0 -5.9208 -1.8373 -1.1879 H 0 0 -0.4481 0.5846 4.3534 H 0 0 0.7091 4.4206 1.6864 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 47 > 2.83315 > -12.52995 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0636 -2.0661 -1.4568 N 0 0 5.1822 -2.6702 -2.2884 C 0 0 5.5873 -1.4231 -0.3515 C 0 0 3.8410 -2.7399 -2.1874 N 0 0 4.1978 -1.4352 -0.1541 C 0 0 3.4155 -2.0982 -1.0881 C 0 0 3.4121 -0.8901 0.8325 N 0 0 2.1784 -1.2128 0.5060 C 0 0 2.1273 -1.9521 -0.6452 N 0 0 6.4481 -0.7916 0.5265 N 0 0 -4.5661 4.2888 1.0389 P 0 0 -4.1706 2.8262 1.5959 O 0 0 -2.7518 2.0789 1.7774 P 0 0 -3.1709 0.5993 2.2729 O 0 0 -4.1143 -0.5282 1.6019 P 0 0 -1.2567 -2.1175 -0.5936 C 0 0 3 0 0 0 -0.0372 -2.8172 -0.3001 O 0 0 -0.8419 -0.9187 -1.4342 C 0 0 3 0 0 0 0.9435 -2.4797 -1.3032 C 0 0 3 0 0 0 0.2915 -1.4883 -2.2651 C 0 0 3 0 0 0 -1.9606 -1.7473 0.7040 C 0 0 -3.2172 -1.1558 0.4114 O 0 0 -4.1614 -1.6900 2.7267 O 0 0 -5.4639 -0.0288 1.1749 O 0 0 -2.2469 1.8396 0.2611 O 0 0 -1.7667 2.7767 2.6680 O 0 0 -3.6511 5.2904 1.9169 O 0 0 -6.0373 4.5819 1.0674 O 0 0 -3.8870 4.3383 -0.4266 O 0 0 -0.2023 -2.1919 -3.4037 O 0 0 -1.8901 -0.4045 -2.2273 O 0 0 5.6167 -3.1644 -3.1507 H 0 0 1.2950 -0.9378 1.0656 H 0 0 6.0921 -0.3142 1.3436 H 0 0 7.4432 -0.8068 0.3493 H 0 0 -1.9111 -2.7814 -1.1731 H 0 0 -0.4519 -0.1161 -0.7969 H 0 0 1.2332 -3.4132 -1.7991 H 0 0 0.9682 -0.7144 -2.6398 H 0 0 -1.3479 -1.0588 1.2960 H 0 0 -2.1166 -2.6456 1.3111 H 0 0 -4.7948 -2.4305 2.6153 H 0 0 -1.8530 2.5910 -0.2311 H 0 0 -3.7963 6.2571 1.8375 H 0 0 -4.0813 5.0999 -1.0133 H 0 0 -0.7722 -2.9171 -3.0979 H 0 0 -2.6057 -0.1344 -1.6268 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 48 > 2.8467 > -12.5164 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.4725 1.4449 -0.6559 N 0 0 5.7619 0.9248 -1.6848 C 0 0 5.9637 1.3491 0.6067 C 0 0 4.5712 0.2961 -1.6535 N 0 0 4.7211 0.7115 0.7485 C 0 0 4.1064 0.2271 -0.3965 C 0 0 3.9491 0.4526 1.8560 N 0 0 2.8896 -0.1787 1.3955 C 0 0 2.9351 -0.3356 0.0360 N 0 0 6.6556 1.8605 1.6887 N 0 0 -1.3779 1.5955 1.9051 P 0 0 -1.5998 0.5764 3.1360 O 0 0 -2.9286 -0.0832 3.7726 P 0 0 -3.4265 -1.1293 2.6484 O 0 0 -2.7383 -2.4092 1.9457 P 0 0 -0.0635 -2.1322 -0.4280 C 0 0 3 0 0 0 0.6541 -0.8987 -0.2043 O 0 0 0.8165 -2.9961 -1.3302 C 0 0 3 0 0 0 1.9561 -0.9933 -0.8045 C 0 0 3 0 0 0 2.2159 -2.4720 -1.0772 C 0 0 3 0 0 0 -0.3345 -2.7606 0.9357 C 0 0 -1.2298 -1.9125 1.6471 O 0 0 -2.5528 -3.4606 3.1604 O 0 0 -3.4797 -2.9480 0.7572 O 0 0 -2.3496 -1.0339 4.9450 O 0 0 -3.9752 0.8940 4.2212 O 0 0 -2.2043 0.9311 0.6847 O 0 0 0.0515 1.9180 1.5848 O 0 0 -2.2801 2.8786 2.2976 O 0 0 2.7573 -3.1148 0.0710 O 0 0 0.4628 -2.7769 -2.6943 O 0 0 6.2142 1.0297 -2.6650 H 0 0 2.0697 -0.5429 1.9997 H 0 0 6.2766 1.7875 2.6234 H 0 0 7.5504 2.3079 1.5441 H 0 0 -1.0103 -1.8670 -0.9122 H 0 0 0.7012 -4.0651 -1.1276 H 0 0 1.8987 -0.4306 -1.7443 H 0 0 2.9081 -2.6094 -1.9140 H 0 0 -0.7666 -3.7611 0.8311 H 0 0 0.5761 -2.8342 1.5366 H 0 0 -3.3286 -3.9816 3.4585 H 0 0 -2.0946 -0.6290 5.8010 H 0 0 -1.7982 0.1902 0.1871 H 0 0 -1.9250 3.5264 2.9426 H 0 0 2.8665 -4.0563 -0.1467 H 0 0 0.4662 -1.8201 -2.8659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 49 > 2.91806 > -12.44504 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6323 -3.0953 5.2844 N 0 0 2.9670 -1.9373 5.5073 C 0 0 3.6781 -3.5912 4.0142 C 0 0 2.3097 -1.1605 4.6248 N 0 0 3.0218 -2.8546 3.0162 C 0 0 2.3770 -1.6845 3.3909 C 0 0 2.8848 -3.0709 1.6659 N 0 0 2.1745 -2.0537 1.2269 C 0 0 1.8353 -1.1903 2.2348 N 0 0 4.3463 -4.7685 3.7364 N 0 0 -4.8063 -0.8075 -5.0546 P 0 0 -3.3163 -0.7372 -4.4404 O 0 0 -2.3917 0.5293 -4.0575 P 0 0 -3.1832 1.2632 -2.8589 O 0 0 -2.8193 2.5345 -1.9342 P 0 0 -0.0112 0.8062 0.1853 C 0 0 3 0 0 0 -0.0335 -0.2008 1.2085 O 0 0 0.8307 1.9460 0.7399 C 0 0 3 0 0 0 1.0697 0.0356 2.1026 C 0 0 3 0 0 0 1.8787 1.1913 1.5276 C 0 0 3 0 0 0 -1.4353 1.2073 -0.1653 C 0 0 -1.4199 2.1566 -1.2198 O 0 0 -2.3960 3.6724 -3.0025 O 0 0 -3.9146 2.9527 -0.9960 O 0 0 -1.1189 -0.1493 -3.3281 O 0 0 -2.0428 1.4161 -5.2173 O 0 0 -5.1239 -2.3922 -5.0973 O 0 0 -4.9826 -0.1092 -6.3713 O 0 0 -5.7699 -0.2693 -3.8750 O 0 0 2.4207 2.0071 2.5517 O 0 0 1.4252 2.7194 -0.2850 O 0 0 2.9635 -1.5904 6.5349 H 0 0 1.8821 -1.8925 0.1983 H 0 0 4.8083 -5.2686 4.4833 H 0 0 4.3779 -5.1353 2.7949 H 0 0 0.4709 0.3829 -0.7059 H 0 0 0.2565 2.6119 1.3954 H 0 0 0.6499 0.2766 3.0860 H 0 0 2.7016 0.8653 0.8797 H 0 0 -1.9438 1.6393 0.7038 H 0 0 -2.0103 0.3250 -0.4678 H 0 0 -1.6904 3.4727 -3.6539 H 0 0 -1.2734 -0.7641 -2.5798 H 0 0 -5.0436 -2.9127 -4.2698 H 0 0 -5.8342 0.6969 -3.7189 H 0 0 3.0176 1.4519 3.0821 H 0 0 0.7060 3.1155 -0.8061 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 50 > 2.96375 > -12.39935 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4781 1.0424 1.2853 N 0 0 2.1455 0.8155 1.2326 C 0 0 4.3140 0.1789 0.6406 C 0 0 1.4863 -0.1788 0.6100 N 0 0 3.7231 -0.8975 -0.0400 C 0 0 2.3394 -1.0067 -0.0108 C 0 0 4.2746 -1.9213 -0.7708 N 0 0 3.2505 -2.6380 -1.1793 C 0 0 2.0532 -2.1268 -0.7448 N 0 0 5.6831 0.3682 0.6651 N 0 0 -0.7295 3.1680 -0.7146 P 0 0 -1.5309 2.2560 0.3504 O 0 0 -2.1664 2.6509 1.7828 P 0 0 -2.6751 1.2459 2.3930 O 0 0 -3.7942 0.1987 1.8861 P 0 0 -1.3073 -2.0692 -0.1725 C 0 0 3 0 0 0 -0.0545 -2.7024 0.1347 O 0 0 -1.0363 -1.1739 -1.3708 C 0 0 3 0 0 0 0.7586 -2.7066 -1.0555 C 0 0 3 0 0 0 -0.0457 -2.0091 -2.1525 C 0 0 3 0 0 0 -1.8230 -1.3294 1.0530 C 0 0 -3.0489 -0.6811 0.7502 O 0 0 -3.9454 -0.8224 3.1319 O 0 0 -5.0850 0.8199 1.4381 O 0 0 -0.8722 2.9919 2.6896 O 0 0 -3.2091 3.7289 1.7447 O 0 0 -0.5787 2.2475 -2.0327 O 0 0 0.5706 3.7180 -0.2024 O 0 0 -1.7862 4.3035 -1.1674 O 0 0 0.7499 -1.2288 -3.0229 O 0 0 -2.2177 -0.9297 -2.1107 O 0 0 1.5275 1.5311 1.7633 H 0 0 3.3127 -3.5288 -1.7896 H 0 0 6.0694 1.1564 1.1663 H 0 0 6.3010 -0.2724 0.1858 H 0 0 -2.0307 -2.8492 -0.4453 H 0 0 -0.6041 -0.2131 -1.0784 H 0 0 0.9341 -3.7549 -1.3250 H 0 0 -0.5740 -2.7546 -2.7599 H 0 0 -1.0919 -0.5917 1.3974 H 0 0 -1.9742 -2.0378 1.8747 H 0 0 -4.4962 -0.5549 3.8981 H 0 0 -0.4381 3.8653 2.5855 H 0 0 -1.3860 1.8713 -2.4432 H 0 0 -2.6562 4.0261 -1.5254 H 0 0 0.1511 -0.7635 -3.6311 H 0 0 -1.9652 -0.4446 -2.9145 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 51 > 2.99773 > -12.36537 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8574 -4.0360 4.1974 N 0 0 1.0792 -3.0156 4.6300 C 0 0 2.4105 -3.9556 2.9526 C 0 0 0.7488 -1.8776 3.9894 N 0 0 2.1273 -2.8053 2.2000 C 0 0 1.3103 -1.8400 2.7710 C 0 0 2.5214 -2.4219 0.9405 N 0 0 1.9577 -1.2487 0.7488 C 0 0 1.2074 -0.8555 1.8258 N 0 0 3.2137 -4.9703 2.4668 N 0 0 -2.4229 -1.6348 -1.7904 P 0 0 -2.9870 -1.2890 -3.2602 O 0 0 -3.3710 0.1029 -3.9778 P 0 0 -2.0147 0.9773 -3.9677 O 0 0 -1.5522 2.2055 -3.0261 P 0 0 -0.0217 1.8444 0.1925 C 0 0 3 0 0 0 -0.3283 0.5539 0.7510 O 0 0 0.5395 2.6601 1.3438 C 0 0 3 0 0 0 0.4537 0.3787 1.9464 C 0 0 3 0 0 0 1.3315 1.6150 2.0992 C 0 0 3 0 0 0 -1.2779 2.4444 -0.4200 C 0 0 -1.6825 1.6376 -1.5206 O 0 0 0.0428 2.2830 -3.2816 O 0 0 -2.2876 3.4888 -3.2848 O 0 0 -3.5268 -0.3206 -5.5308 O 0 0 -4.5720 0.7972 -3.4047 O 0 0 -2.3987 -3.2508 -1.7667 O 0 0 -3.1891 -1.0052 -0.6639 O 0 0 -0.8578 -1.2395 -1.8484 O 0 0 1.4780 1.9816 3.4603 O 0 0 1.3793 3.7052 0.8916 O 0 0 0.6669 -3.1326 5.6264 H 0 0 2.0567 -0.6446 -0.1429 H 0 0 3.3983 -5.7813 3.0415 H 0 0 3.6209 -4.9076 1.5435 H 0 0 0.7314 1.6901 -0.5903 H 0 0 -0.2458 3.0881 1.9787 H 0 0 -0.2460 0.2673 2.7826 H 0 0 2.3335 1.4938 1.6710 H 0 0 -1.1065 3.4741 -0.7493 H 0 0 -2.1031 2.4407 0.2992 H 0 0 0.5815 1.4730 -3.1560 H 0 0 -2.7816 -0.7811 -5.9720 H 0 0 -1.9178 -3.7275 -2.4764 H 0 0 -0.3349 -1.2635 -1.0193 H 0 0 1.9077 1.2383 3.9170 H 0 0 0.8336 4.3145 0.3660 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 52 > 3.01062 > -12.35248 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1902 -0.8902 5.2410 N 0 0 1.4250 -1.0922 4.7229 C 0 0 -0.8288 -0.5585 4.3961 C 0 0 1.8233 -1.0116 3.4387 N 0 0 -0.5181 -0.4491 3.0319 C 0 0 0.7928 -0.6828 2.6441 C 0 0 -1.2948 -0.1403 1.9421 N 0 0 -0.4740 -0.1821 0.9140 C 0 0 0.8023 -0.5084 1.2845 N 0 0 -2.1065 -0.3424 4.8769 N 0 0 -2.7206 2.8910 0.0628 P 0 0 -2.1793 2.2851 -1.3302 O 0 0 -0.9722 2.7506 -2.2937 P 0 0 -1.1031 1.8248 -3.6079 O 0 0 -1.2205 0.2289 -3.8148 P 0 0 2.0670 -0.7736 -1.9021 C 0 0 3 0 0 0 1.7515 0.0829 -0.7907 O 0 0 1.8892 -2.2019 -1.3919 C 0 0 3 0 0 0 1.9734 -0.6397 0.4313 C 0 0 3 0 0 0 2.3042 -2.0867 0.0620 C 0 0 3 0 0 0 1.2354 -0.3542 -3.1077 C 0 0 -0.1497 -0.4232 -2.7984 O 0 0 -2.6403 -0.1327 -3.1285 O 0 0 -1.1004 -0.2240 -5.2413 O 0 0 -1.4423 4.2059 -2.8185 O 0 0 0.3813 2.7375 -1.6459 O 0 0 -3.5227 4.2229 -0.3806 O 0 0 -1.6670 3.1271 1.1054 O 0 0 -3.8975 1.8830 0.5191 O 0 0 3.7145 -2.2767 0.1517 O 0 0 0.5474 -2.6595 -1.4699 O 0 0 2.1956 -1.3538 5.4400 H 0 0 -0.7567 0.0171 -0.1098 H 0 0 -2.2897 -0.4312 5.8670 H 0 0 -2.8593 -0.0957 4.2488 H 0 0 3.1277 -0.6065 -2.1296 H 0 0 2.5090 -2.9001 -1.9632 H 0 0 2.8001 -0.1438 0.9537 H 0 0 1.8212 -2.8273 0.7080 H 0 0 1.4417 -1.0036 -3.9641 H 0 0 1.4747 0.6787 -3.3813 H 0 0 -2.7968 0.1338 -2.1975 H 0 0 -2.3178 4.2929 -3.2521 H 0 0 -4.2376 4.1449 -1.0475 H 0 0 -3.6544 1.0386 0.9552 H 0 0 3.9627 -2.1710 1.0861 H 0 0 -0.0320 -1.9782 -1.0919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 53 > 3.06803 > -12.29507 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5771 -2.9148 -1.6037 N 0 0 -1.0031 -2.5595 -0.4315 C 0 0 -2.3435 -1.9977 -2.2605 C 0 0 -1.0737 -1.3819 0.2154 N 0 0 -2.4829 -0.7342 -1.6646 C 0 0 -1.8339 -0.5072 -0.4587 C 0 0 -3.1705 0.3859 -2.0625 N 0 0 -2.9423 1.2773 -1.1228 C 0 0 -2.1347 0.7871 -0.1275 N 0 0 -2.9497 -2.3127 -3.4620 N 0 0 2.1465 -2.5781 -3.1032 P 0 0 2.0004 -1.5713 -1.8522 O 0 0 1.9160 0.0386 -1.7949 P 0 0 1.9416 0.3976 -0.2252 O 0 0 3.0431 0.1912 0.9340 P 0 0 -0.0778 0.9345 2.5928 C 0 0 3 0 0 0 -0.2938 1.3277 1.2267 O 0 0 -1.4054 0.3715 3.0718 C 0 0 3 0 0 0 -1.6999 1.5561 1.0242 C 0 0 3 0 0 0 -2.3973 1.2590 2.3506 C 0 0 3 0 0 0 1.0579 -0.0780 2.6704 C 0 0 2.2858 0.5508 2.3176 O 0 0 3.2673 -1.4098 0.9857 O 0 0 4.3090 0.9700 0.7154 O 0 0 3.3659 0.5181 -2.3251 O 0 0 0.7578 0.6276 -2.5467 O 0 0 1.9439 -4.0389 -2.4412 O 0 0 3.4161 -2.4310 -3.8902 O 0 0 0.7968 -2.3710 -3.9659 O 0 0 -3.6592 0.6408 2.1932 O 0 0 -1.5207 0.4851 4.4786 O 0 0 -0.4043 -3.3258 0.0482 H 0 0 -3.3302 2.2868 -1.1096 H 0 0 -2.8241 -3.2337 -3.8591 H 0 0 -3.5184 -1.6319 -3.9470 H 0 0 0.1999 1.8376 3.1511 H 0 0 -1.5392 -0.6809 2.7996 H 0 0 -1.8218 2.6147 0.7657 H 0 0 -2.5490 2.1910 2.9091 H 0 0 0.8712 -0.9291 2.0113 H 0 0 1.1662 -0.4550 3.6921 H 0 0 2.4952 -2.0073 1.0734 H 0 0 4.1704 0.1719 -1.8834 H 0 0 1.1258 -4.2189 -1.9313 H 0 0 0.7244 -1.5885 -4.5529 H 0 0 -3.9862 0.4116 3.0796 H 0 0 -2.4187 0.2034 4.7220 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 54 > 3.0764 > -12.2867 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8805 2.9447 -6.1436 N 0 0 -0.9731 1.5938 -6.1384 C 0 0 -0.5121 3.5809 -4.9941 C 0 0 -0.7449 0.7380 -5.1239 N 0 0 -0.2513 2.7772 -3.8738 C 0 0 -0.3838 1.4036 -4.0160 C 0 0 0.1264 3.0963 -2.5916 N 0 0 0.2187 1.9427 -1.9651 C 0 0 -0.0709 0.8864 -2.7877 N 0 0 -0.4063 4.9583 -4.9488 N 0 0 1.5648 3.3980 3.3010 P 0 0 1.3569 1.8342 2.9660 O 0 0 1.6509 0.4924 3.8116 P 0 0 1.2775 -0.7021 2.7968 O 0 0 1.3934 -2.3057 2.9199 P 0 0 0.4663 -1.3440 -0.3183 C 0 0 3 0 0 0 1.0095 -0.7717 -1.5167 O 0 0 -0.8599 -1.9649 -0.7260 C 0 0 3 0 0 0 -0.0776 -0.5205 -2.4274 C 0 0 3 0 0 0 -1.3640 -0.9531 -1.7322 C 0 0 3 0 0 0 1.4612 -2.3291 0.2774 C 0 0 0.9483 -2.8859 1.4781 O 0 0 2.9862 -2.5777 2.9916 O 0 0 0.6273 -2.8879 4.0729 O 0 0 3.2643 0.4339 3.8901 O 0 0 0.9585 0.4228 5.1414 O 0 0 3.1163 3.5284 3.7314 O 0 0 1.1504 4.3216 2.1924 O 0 0 0.7633 3.6098 4.6881 O 0 0 -2.2677 -1.5580 -2.6411 O 0 0 -1.7520 -2.0832 0.3658 O 0 0 -1.2710 1.1426 -7.0788 H 0 0 0.4874 1.8169 -0.9250 H 0 0 -0.6064 5.5029 -5.7768 H 0 0 -0.1319 5.4266 -4.0959 H 0 0 0.2889 -0.5321 0.3976 H 0 0 -0.7378 -2.9505 -1.1913 H 0 0 0.1171 -1.0986 -3.3380 H 0 0 -1.8855 -0.1263 -1.2345 H 0 0 1.6593 -3.1475 -0.4234 H 0 0 2.4240 -1.8373 0.4530 H 0 0 3.5718 -2.2075 2.2979 H 0 0 3.7799 0.4720 3.0566 H 0 0 3.5003 4.4223 3.8544 H 0 0 0.9792 3.0342 5.4524 H 0 0 -2.4936 -0.8930 -3.3139 H 0 0 -1.3342 -2.6669 1.0217 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 55 > 3.07983 > -12.28327 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6003 -2.1661 -2.6785 N 0 0 -3.8537 -2.3528 -1.3615 C 0 0 -2.7124 -1.1966 -3.0439 C 0 0 -3.3377 -1.6983 -0.3033 N 0 0 -2.1175 -0.4535 -2.0130 C 0 0 -2.4690 -0.7580 -0.7068 C 0 0 -1.2064 0.5734 -2.0392 N 0 0 -1.0031 0.8836 -0.7765 C 0 0 -1.7364 0.0999 0.0724 N 0 0 -2.4206 -0.9676 -4.3753 N 0 0 1.8865 -1.5030 -1.7095 P 0 0 2.2743 -0.0656 -1.0917 O 0 0 2.9123 1.2653 -1.7420 P 0 0 3.3619 2.1649 -0.4804 O 0 0 2.5041 2.8675 0.6922 P 0 0 -0.0233 0.9264 2.8681 C 0 0 3 0 0 0 -1.0735 1.3384 1.9737 O 0 0 0.2431 -0.5293 2.5206 C 0 0 3 0 0 0 -1.7897 0.1670 1.5248 C 0 0 3 0 0 0 -1.1529 -1.0352 2.2217 C 0 0 3 0 0 0 1.1731 1.8591 2.7230 C 0 0 1.8209 1.6343 1.4777 O 0 0 3.6425 3.3987 1.7108 O 0 0 1.5499 3.9244 0.2167 O 0 0 4.3206 0.7582 -2.3528 O 0 0 2.0262 1.9691 -2.7280 O 0 0 1.1760 -1.1543 -3.1190 O 0 0 1.0601 -2.3720 -0.8064 O 0 0 3.2927 -2.1605 -2.1571 O 0 0 -1.8517 -1.2855 3.4400 O 0 0 0.8792 -1.2177 3.5758 O 0 0 -4.5683 -3.1351 -1.1293 H 0 0 -0.3382 1.6632 -0.4330 H 0 0 -2.8702 -1.5250 -5.0887 H 0 0 -1.7611 -0.2494 -4.6426 H 0 0 -0.4094 1.0227 3.8909 H 0 0 0.8587 -0.6191 1.6187 H 0 0 -2.8434 0.3031 1.7946 H 0 0 -1.1492 -1.9647 1.6449 H 0 0 1.9030 1.6704 3.5162 H 0 0 0.8472 2.9030 2.7816 H 0 0 4.3087 2.7632 2.0490 H 0 0 4.9520 0.2932 -1.7636 H 0 0 1.6591 -0.6037 -3.7712 H 0 0 3.8526 -2.5907 -1.4763 H 0 0 -2.7528 -1.5656 3.2046 H 0 0 0.9019 -2.1601 3.3374 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 56 > 3.08494 > -12.27816 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1618 -2.4147 1.8505 N 0 0 3.8514 -1.1006 1.7539 C 0 0 3.1606 -3.3342 1.7342 C 0 0 2.6477 -0.5328 1.5498 N 0 0 1.8631 -2.8437 1.5190 C 0 0 1.6926 -1.4688 1.4397 C 0 0 0.6603 -3.4896 1.3638 N 0 0 -0.2235 -2.5297 1.1952 C 0 0 0.3521 -1.2870 1.2300 N 0 0 3.4271 -4.6874 1.8270 N 0 0 -3.9129 -1.3037 -0.8347 P 0 0 -2.5631 -1.1409 -1.7047 O 0 0 -2.0779 0.0255 -2.7092 P 0 0 -1.7605 1.2841 -1.7534 O 0 0 -1.6033 2.8571 -2.0678 P 0 0 0.5534 2.0654 0.6516 C 0 0 3 0 0 0 0.3143 0.7657 0.0854 O 0 0 -0.4455 2.2063 1.7882 C 0 0 3 0 0 0 -0.3634 -0.0359 1.0698 C 0 0 3 0 0 0 -0.4661 0.7966 2.3418 C 0 0 3 0 0 0 0.4909 3.1373 -0.4306 C 0 0 -0.8396 3.4821 -0.7900 O 0 0 -0.5406 2.9091 -3.2854 O 0 0 -2.9099 3.5294 -2.3823 O 0 0 -0.6105 -0.4673 -3.1755 O 0 0 -3.0264 0.3130 -3.8362 O 0 0 -4.0128 0.0761 0.0029 O 0 0 -3.9694 -2.5399 0.0147 O 0 0 -5.1182 -1.1773 -1.9028 O 0 0 -1.6796 0.5449 3.0293 O 0 0 -0.0080 3.1328 2.7633 O 0 0 4.6852 -0.4143 1.8548 H 0 0 -1.2843 -2.6748 1.0451 H 0 0 4.3754 -5.0012 1.9815 H 0 0 2.6833 -5.3665 1.7398 H 0 0 1.5789 2.0549 1.0433 H 0 0 -1.4471 2.4970 1.4510 H 0 0 -1.3542 -0.2767 0.6715 H 0 0 0.3620 0.6324 3.0411 H 0 0 1.0546 2.8223 -1.3122 H 0 0 0.9536 4.0555 -0.0543 H 0 0 0.2960 2.4017 -3.2251 H 0 0 0.0578 -0.6762 -2.4885 H 0 0 -3.9989 0.9280 -0.4831 H 0 0 -5.3546 -1.9593 -2.4455 H 0 0 -1.6820 -0.3945 3.2806 H 0 0 0.0591 4.0015 2.3319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 57 > 3.12911 > -12.23399 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1286 -4.1510 2.0681 N 0 0 0.3427 -3.1842 2.5982 C 0 0 1.7909 -3.8914 0.9038 C 0 0 0.1008 -1.9443 2.1304 N 0 0 1.6056 -2.6235 0.3315 C 0 0 0.7679 -1.7319 0.9853 C 0 0 2.1187 -2.0557 -0.8096 N 0 0 1.6068 -0.8439 -0.8487 C 0 0 0.7770 -0.6007 0.2131 N 0 0 2.6070 -4.8447 0.3245 N 0 0 -0.2125 7.2577 -0.2612 P 0 0 1.3893 7.0799 -0.2395 O 0 0 2.5646 7.4249 -1.2902 P 0 0 2.2101 6.5241 -2.5825 O 0 0 2.2723 4.9253 -2.8017 P 0 0 -0.1430 2.6254 -0.7231 C 0 0 3 0 0 0 -0.3959 1.2039 -0.7464 O 0 0 0.2353 2.9660 0.7153 C 0 0 3 0 0 0 0.0561 0.6274 0.4938 C 0 0 3 0 0 0 0.9059 1.6886 1.1781 C 0 0 3 0 0 0 0.9575 2.9335 -1.7332 C 0 0 1.1688 4.3349 -1.7806 O 0 0 1.5985 4.7281 -4.2586 O 0 0 3.6460 4.3348 -2.6658 O 0 0 2.2202 8.9286 -1.7735 O 0 0 3.9531 7.2420 -0.7518 O 0 0 -0.4306 8.8560 -0.3742 O 0 0 -0.9261 6.6290 0.9005 O 0 0 -0.6903 6.7142 -1.7052 O 0 0 0.9021 1.5664 2.5863 O 0 0 -0.9713 3.1837 1.4470 O 0 0 -0.1587 -3.4451 3.5240 H 0 0 1.8041 -0.1092 -1.6170 H 0 0 2.7150 -5.7467 0.7679 H 0 0 3.0974 -4.6488 -0.5376 H 0 0 -1.0661 3.1384 -1.0172 H 0 0 0.8578 3.8583 0.8243 H 0 0 -0.8307 0.3652 1.0832 H 0 0 1.9446 1.6635 0.8275 H 0 0 0.6655 2.5746 -2.7264 H 0 0 1.8950 2.4320 -1.4717 H 0 0 0.7074 5.1037 -4.4222 H 0 0 2.8663 9.4039 -2.3380 H 0 0 -0.0059 9.3398 -1.1142 H 0 0 -0.7817 5.7469 -1.8398 H 0 0 1.2663 0.6920 2.8057 H 0 0 -0.7265 3.2763 2.3836 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 58 > 3.15488 > -12.20822 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2982 3.3972 -1.6358 N 0 0 1.0510 2.8699 -1.6515 C 0 0 3.2962 2.7001 -1.0193 C 0 0 0.6213 1.7066 -1.1256 N 0 0 2.9520 1.4702 -0.4379 C 0 0 1.6320 1.0553 -0.5291 C 0 0 3.7026 0.5419 0.2401 N 0 0 2.8565 -0.4129 0.5624 C 0 0 1.5873 -0.1494 0.1243 N 0 0 4.5858 3.1957 -0.9765 N 0 0 3.6421 0.8734 4.2031 P 0 0 3.8286 -0.7150 3.9706 O 0 0 5.1727 -1.6116 3.9687 P 0 0 4.6415 -3.1311 4.0099 O 0 0 3.7051 -4.0554 3.0820 P 0 0 0.2642 -2.8327 1.7036 C 0 0 3 0 0 0 0.8248 -2.3507 0.4680 O 0 0 -0.0288 -1.5914 2.5297 C 0 0 3 0 0 0 0.4064 -0.9823 0.2760 C 0 0 3 0 0 0 -0.5048 -0.6386 1.4549 C 0 0 3 0 0 0 1.2060 -3.8409 2.3483 C 0 0 2.3487 -3.1932 2.8976 O 0 0 4.3997 -3.9741 1.6240 O 0 0 3.5025 -5.4508 3.5981 O 0 0 5.7447 -1.4408 2.4670 O 0 0 6.1553 -1.2772 5.0530 O 0 0 4.5443 1.5473 3.0435 O 0 0 3.9459 1.3621 5.5887 O 0 0 2.1329 1.1634 3.7049 O 0 0 -0.4332 0.7133 1.8586 O 0 0 -1.0394 -1.8230 3.4919 O 0 0 0.2980 3.4659 -2.1556 H 0 0 3.1149 -1.3085 1.1078 H 0 0 5.3227 2.6770 -0.5184 H 0 0 4.7938 4.0860 -1.4075 H 0 0 -0.6667 -3.3557 1.4480 H 0 0 0.8521 -1.1866 3.0377 H 0 0 -0.1414 -0.9315 -0.6719 H 0 0 -1.5489 -0.8547 1.1948 H 0 0 1.5335 -4.5749 1.6039 H 0 0 0.6993 -4.3657 3.1642 H 0 0 5.1907 -4.5257 1.4452 H 0 0 6.2377 -0.6246 2.2372 H 0 0 5.5147 1.6067 3.1725 H 0 0 1.3862 0.9522 4.3047 H 0 0 -0.9633 0.8050 2.6685 H 0 0 -0.7080 -2.4994 4.1068 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 59 > 3.16808 > -12.19502 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3361 -3.0250 4.5486 N 0 0 0.3373 -1.8652 4.3689 C 0 0 -1.1465 -3.4722 3.5472 C 0 0 0.3276 -1.0432 3.3033 N 0 0 -1.2222 -2.6874 2.3857 C 0 0 -0.4765 -1.5175 2.3403 C 0 0 -1.9283 -2.8574 1.2197 N 0 0 -1.6212 -1.8138 0.4805 C 0 0 -0.7442 -0.9708 1.1143 N 0 0 -1.8565 -4.6502 3.6836 N 0 0 -2.7302 -0.2547 6.5870 P 0 0 -2.4852 1.3310 6.7524 O 0 0 -1.5542 2.3663 5.9354 P 0 0 -0.1196 1.6294 5.8827 O 0 0 1.2473 1.9574 5.0911 P 0 0 1.3287 1.9059 1.1405 C 0 0 3 0 0 0 1.1094 0.4870 0.9553 O 0 0 0.0049 2.6019 0.8272 C 0 0 3 0 0 0 -0.2519 0.2729 0.5488 C 0 0 3 0 0 0 -1.0203 1.4993 1.0091 C 0 0 3 0 0 0 1.8542 2.1413 2.5553 C 0 0 0.8444 1.9002 3.5261 O 0 0 1.4843 3.5320 5.3753 O 0 0 2.4027 1.0801 5.4797 O 0 0 -2.1009 2.2462 4.4201 O 0 0 -1.5248 3.7627 6.4830 O 0 0 -1.3728 -0.9178 7.1625 O 0 0 -3.0968 -0.7017 5.2018 O 0 0 -3.8250 -0.6207 7.7172 O 0 0 -2.1928 1.7302 0.2550 O 0 0 0.0261 3.0508 -0.5294 O 0 0 0.9666 -1.5574 5.1967 H 0 0 -2.0025 -1.6138 -0.5118 H 0 0 -1.7750 -5.1871 4.5362 H 0 0 -2.4569 -4.9797 2.9399 H 0 0 2.1103 2.1965 0.4290 H 0 0 -0.1932 3.4805 1.4475 H 0 0 -0.2690 0.1605 -0.5423 H 0 0 -1.2955 1.4163 2.0650 H 0 0 2.1916 3.1774 2.6608 H 0 0 2.6962 1.4707 2.7565 H 0 0 0.7674 4.1654 5.1592 H 0 0 -2.9284 2.7123 4.1755 H 0 0 -1.0792 -0.6849 8.0688 H 0 0 -4.7707 -0.4292 7.5410 H 0 0 -2.7745 0.9602 0.3730 H 0 0 0.2390 2.2957 -1.1030 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 60 > 3.17549 > -12.18761 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8138 5.3571 0.9290 N 0 0 1.9789 4.8795 0.4308 C 0 0 -0.1769 4.4722 1.2412 C 0 0 2.3291 3.6025 0.1840 N 0 0 0.0881 3.1116 1.0207 C 0 0 1.3291 2.7673 0.5060 C 0 0 -0.6778 1.9893 1.2228 N 0 0 0.0808 0.9850 0.8390 C 0 0 1.3040 1.4018 0.3900 N 0 0 -1.3844 4.9112 1.7508 N 0 0 -2.4200 -0.9797 -2.1767 P 0 0 -2.3945 -0.9066 -0.5655 O 0 0 -3.1067 -1.8042 0.5702 P 0 0 -2.3629 -3.2304 0.4720 O 0 0 -0.8640 -3.7530 0.7506 P 0 0 2.2665 -1.7247 -0.5191 C 0 0 3 0 0 0 2.3088 -0.7242 0.5147 O 0 0 1.7066 -1.0136 -1.7392 C 0 0 3 0 0 0 2.3874 0.5756 -0.1129 C 0 0 3 0 0 0 2.3879 0.3334 -1.6245 C 0 0 3 0 0 0 1.4812 -2.9444 -0.0561 C 0 0 0.0886 -2.6603 0.0288 O 0 0 -0.6425 -3.4573 2.3254 O 0 0 -0.6157 -5.1772 0.3453 O 0 0 -2.5537 -1.1759 1.9528 O 0 0 -4.6026 -1.8776 0.4753 O 0 0 -1.9008 -2.4740 -2.5097 O 0 0 -1.6738 0.1132 -2.8836 O 0 0 -3.9946 -1.0536 -2.5366 O 0 0 1.7162 1.3227 -2.3776 O 0 0 2.0270 -1.6828 -2.9431 O 0 0 2.7297 5.6274 0.1997 H 0 0 -0.2053 -0.0557 0.8674 H 0 0 -2.1172 4.2535 1.9804 H 0 0 -1.5365 5.9002 1.8940 H 0 0 3.3025 -2.0422 -0.6971 H 0 0 0.6207 -0.8920 -1.6964 H 0 0 3.3251 1.0424 0.2090 H 0 0 3.4165 0.2655 -2.0003 H 0 0 1.6143 -3.7667 -0.7665 H 0 0 1.8331 -3.2650 0.9302 H 0 0 -1.0236 -4.0789 2.9814 H 0 0 -2.9539 -0.3462 2.2895 H 0 0 -0.9389 -2.6618 -2.4715 H 0 0 -4.5227 -0.2272 -2.5239 H 0 0 2.1871 2.1626 -2.2419 H 0 0 2.9931 -1.7814 -2.9899 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 61 > 3.19212 > -12.17098 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9333 2.8161 -2.2320 N 0 0 1.1937 1.6825 -2.2346 C 0 0 3.0108 2.8927 -1.3986 C 0 0 1.3653 0.5644 -1.5047 N 0 0 3.2780 1.7749 -0.5927 C 0 0 2.4314 0.6805 -0.6979 C 0 0 4.2666 1.5345 0.3312 N 0 0 4.0269 0.3213 0.7803 C 0 0 2.9214 -0.2362 0.1933 N 0 0 3.7973 4.0286 -1.3598 N 0 0 -2.9802 2.6164 -0.5855 P 0 0 -3.5246 2.0380 0.8204 O 0 0 -4.5540 0.8343 1.1354 P 0 0 -3.7301 -0.4905 0.7185 O 0 0 -2.3668 -1.1432 1.2876 P 0 0 0.4110 -2.4990 -0.2909 C 0 0 3 0 0 0 0.9676 -1.4905 0.5721 O 0 0 1.5283 -3.5101 -0.4901 C 0 0 3 0 0 0 2.4023 -1.5575 0.4938 C 0 0 3 0 0 0 2.7447 -2.6084 -0.5542 C 0 0 3 0 0 0 -0.8365 -3.0883 0.3510 C 0 0 -1.9421 -2.2113 0.1520 O 0 0 -1.2875 0.0501 1.1329 O 0 0 -2.4840 -1.6983 2.6780 O 0 0 -4.5787 0.7715 2.7502 O 0 0 -5.9020 0.9615 0.4891 O 0 0 -4.2408 3.4041 -1.2179 O 0 0 -2.3738 1.5831 -1.4897 O 0 0 -1.9742 3.8010 -0.1434 O 0 0 3.9358 -3.3056 -0.2335 O 0 0 1.3595 -4.2649 -1.6749 O 0 0 0.3511 1.6755 -2.9175 H 0 0 4.6135 -0.1994 1.5253 H 0 0 4.5938 4.0826 -0.7396 H 0 0 3.5717 4.8135 -1.9554 H 0 0 0.1420 -2.0134 -1.2374 H 0 0 1.6032 -4.2091 0.3512 H 0 0 2.7712 -1.8341 1.4889 H 0 0 2.8703 -2.1825 -1.5564 H 0 0 -0.6937 -3.2657 1.4218 H 0 0 -1.1022 -4.0369 -0.1252 H 0 0 -1.1581 0.4611 0.2518 H 0 0 -5.1177 1.4270 3.2417 H 0 0 -4.1715 3.7536 -2.1316 H 0 0 -2.3070 4.5089 0.4484 H 0 0 3.8305 -3.7005 0.6486 H 0 0 1.2939 -3.6474 -2.4230 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 62 > 3.23153 > -12.13157 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9917 -3.7603 -0.2837 N 0 0 -2.0980 -2.4776 -0.7014 C 0 0 -1.5714 -4.0007 0.9917 C 0 0 -1.8348 -1.3471 -0.0197 N 0 0 -1.2704 -2.8847 1.7881 C 0 0 -1.4150 -1.6254 1.2253 C 0 0 -0.8433 -2.7844 3.0886 N 0 0 -0.7316 -1.4926 3.3140 C 0 0 -1.0308 -0.7436 2.2063 N 0 0 -1.4530 -5.2934 1.4663 N 0 0 1.7493 -1.2730 -2.2656 P 0 0 0.3283 -0.6826 -2.7461 O 0 0 -0.1262 0.1277 -4.0654 P 0 0 0.6347 1.5503 -3.9664 O 0 0 0.4003 2.7780 -2.9408 P 0 0 0.5218 1.9438 0.8604 C 0 0 3 0 0 0 -0.6121 1.0669 0.7747 O 0 0 0.3906 2.6109 2.2127 C 0 0 3 0 0 0 -1.0302 0.7083 2.1074 C 0 0 3 0 0 0 -0.0932 1.4530 3.0629 C 0 0 3 0 0 0 0.4976 2.9057 -0.3151 C 0 0 0.6963 2.1338 -1.4924 O 0 0 1.6735 3.7378 -3.2071 O 0 0 -0.9334 3.4526 -3.0827 O 0 0 0.6398 -0.6292 -5.2709 O 0 0 -1.6128 0.2328 -4.2460 O 0 0 2.7225 0.0166 -2.2118 O 0 0 2.2793 -2.4024 -3.1004 O 0 0 1.5389 -1.6411 -0.7068 O 0 0 -0.7851 1.9364 4.2020 O 0 0 1.6210 3.1374 2.6708 O 0 0 -2.4384 -2.3441 -1.7226 H 0 0 -0.4356 -1.0556 4.2575 H 0 0 -1.6798 -6.0706 0.8611 H 0 0 -1.1413 -5.4691 2.4118 H 0 0 1.4239 1.3204 0.8037 H 0 0 -0.3479 3.4213 2.2037 H 0 0 -2.0742 1.0202 2.2326 H 0 0 0.7527 0.8460 3.4057 H 0 0 1.2981 3.6477 -0.2409 H 0 0 -0.4694 3.4143 -0.3841 H 0 0 2.5747 3.3549 -3.1516 H 0 0 1.6144 -0.7297 -5.2257 H 0 0 2.4572 0.7870 -1.6661 H 0 0 1.0972 -2.4855 -0.4748 H 0 0 -1.1660 1.1700 4.6628 H 0 0 2.2765 2.4193 2.6780 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 63 > 3.25011 > -12.11299 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3727 -0.0916 2.9495 N 0 0 -2.1391 -0.5225 1.6886 C 0 0 -1.3158 0.0413 3.8002 C 0 0 -0.9661 -0.8503 1.1137 N 0 0 -0.0458 -0.2866 3.3003 C 0 0 0.0467 -0.7125 1.9820 C 0 0 1.1936 -0.2659 3.8908 N 0 0 2.0233 -0.6704 2.9542 C 0 0 1.3783 -0.9536 1.7768 N 0 0 -1.5020 0.4802 5.0975 N 0 0 -0.4757 3.1229 -0.0835 P 0 0 -1.4430 1.9086 -0.5225 O 0 0 -2.5611 1.8226 -1.6843 P 0 0 -1.7374 2.0074 -3.0568 O 0 0 -0.5244 1.1940 -3.7400 P 0 0 1.9945 -0.9857 -1.6930 C 0 0 3 0 0 0 1.9849 -0.3469 -0.4053 O 0 0 1.1208 -2.2218 -1.5056 C 0 0 3 0 0 0 2.0414 -1.4033 0.5696 C 0 0 3 0 0 0 1.4640 -2.6635 -0.0895 C 0 0 3 0 0 0 1.5913 -0.0003 -2.7801 C 0 0 0.3296 0.5917 -2.5058 O 0 0 -1.2459 -0.1068 -4.3748 O 0 0 0.2678 1.9997 -4.7293 O 0 0 -2.9914 0.2653 -1.6858 O 0 0 -3.7051 2.7791 -1.5118 O 0 0 -1.4850 4.2022 0.5722 O 0 0 0.3856 3.6755 -1.1817 O 0 0 0.3470 2.5640 1.1885 O 0 0 2.4780 -3.6638 -0.1493 O 0 0 -0.2626 -1.9102 -1.5852 O 0 0 -3.0157 -0.6135 1.0568 H 0 0 3.0938 -0.7744 3.0695 H 0 0 -2.4329 0.7076 5.4192 H 0 0 -0.7165 0.5796 5.7261 H 0 0 3.0282 -1.3045 -1.8844 H 0 0 1.3367 -2.9811 -2.2635 H 0 0 3.0998 -1.5505 0.8206 H 0 0 0.6090 -3.0916 0.4431 H 0 0 1.5645 -0.5037 -3.7524 H 0 0 2.3213 0.8144 -2.8289 H 0 0 -1.7927 -0.6807 -3.7981 H 0 0 -2.2952 -0.4217 -1.7481 H 0 0 -2.0709 3.9172 1.3054 H 0 0 1.1259 1.9889 1.0324 H 0 0 2.7075 -3.8987 0.7662 H 0 0 -0.4392 -1.1842 -0.9632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 64 > 3.31299 > -12.05011 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8207 3.2978 0.3782 N 0 0 -1.4121 2.5164 -0.6467 C 0 0 -0.9737 3.4907 1.4282 C 0 0 -0.2437 1.8643 -0.7941 N 0 0 0.2784 2.8583 1.3674 C 0 0 0.5667 2.0792 0.2534 C 0 0 1.3321 2.8594 2.2463 N 0 0 2.2435 2.0994 1.6823 C 0 0 1.8310 1.5995 0.4693 N 0 0 -1.3449 4.2796 2.5008 N 0 0 -2.8111 -1.2027 -1.9133 P 0 0 -2.2359 -0.6775 -0.5002 O 0 0 -2.5839 -1.1155 1.0134 P 0 0 -2.0144 -2.6178 1.1515 O 0 0 -0.5269 -3.2401 1.0880 P 0 0 2.2939 -1.5146 -0.9242 C 0 0 3 0 0 0 2.4930 -0.6176 0.1818 O 0 0 1.6115 -0.6604 -1.9785 C 0 0 3 0 0 0 2.6499 0.7203 -0.3430 C 0 0 3 0 0 0 2.3696 0.6492 -1.8480 C 0 0 3 0 0 0 1.5200 -2.7423 -0.4664 C 0 0 0.2025 -2.3814 -0.0725 O 0 0 0.1668 -2.6956 2.4442 O 0 0 -0.4739 -4.7294 0.9098 O 0 0 -1.5714 -0.2301 1.9095 O 0 0 -4.0305 -0.9638 1.3842 O 0 0 -1.9309 -0.3989 -3.0052 O 0 0 -4.2950 -1.0791 -2.0953 O 0 0 -2.2405 -2.7109 -2.0281 O 0 0 3.6166 0.5451 -2.5403 O 0 0 1.6766 -1.2239 -3.2710 O 0 0 -2.1242 2.3970 -1.4559 H 0 0 3.2149 1.8710 2.0999 H 0 0 -0.7152 4.4222 3.2789 H 0 0 -2.2561 4.7172 2.5075 H 0 0 3.2823 -1.8469 -1.2677 H 0 0 0.5596 -0.5007 -1.7254 H 0 0 3.6915 1.0159 -0.1638 H 0 0 1.8427 1.5051 -2.2757 H 0 0 2.0338 -3.2080 0.3816 H 0 0 1.4421 -3.4738 -1.2766 H 0 0 -0.0428 -3.1393 3.2934 H 0 0 -0.6093 -0.2789 1.7252 H 0 0 -2.1637 0.5314 -3.2102 H 0 0 -2.6828 -3.4243 -1.5207 H 0 0 4.0902 1.3846 -2.4106 H 0 0 2.6145 -1.3167 -3.5099 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 65 > 3.32183 > -12.04127 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1071 -2.8841 4.6545 N 0 0 -5.1354 -1.8258 3.8102 C 0 0 -3.9316 -3.5563 4.8230 C 0 0 -4.1335 -1.3092 3.0729 N 0 0 -2.8216 -3.0955 4.0985 C 0 0 -2.9991 -1.9999 3.2661 C 0 0 -1.5204 -3.5351 4.0471 N 0 0 -0.9182 -2.7241 3.2037 C 0 0 -1.7738 -1.7831 2.6954 N 0 0 -3.8522 -4.6422 5.6744 N 0 0 4.3062 1.5233 -6.2220 P 0 0 3.2736 1.4318 -4.9875 O 0 0 2.3516 2.5386 -4.2622 P 0 0 1.6152 1.7363 -3.0714 O 0 0 0.5242 0.5471 -3.1156 P 0 0 0.6149 -0.4080 0.7000 C 0 0 3 0 0 0 -0.5408 -1.2627 0.7608 O 0 0 0.1697 0.9218 1.2897 C 0 0 3 0 0 0 -1.4449 -0.7328 1.7491 C 0 0 3 0 0 0 -0.7590 0.4655 2.3947 C 0 0 3 0 0 0 1.1268 -0.3332 -0.7312 C 0 0 0.1470 0.2694 -1.5688 O 0 0 -0.7989 1.2761 -3.6928 O 0 0 0.9500 -0.6651 -3.8924 O 0 0 3.4160 3.4700 -3.4794 O 0 0 1.4263 3.2860 -5.1776 O 0 0 3.4225 2.1461 -7.4244 O 0 0 4.9841 0.2298 -6.5693 O 0 0 5.3175 2.7239 -5.8414 O 0 0 -1.6885 1.4834 2.7224 O 0 0 1.2606 1.6768 1.7824 O 0 0 -6.0947 -1.3285 3.7157 H 0 0 0.1266 -2.7721 2.9283 H 0 0 -4.6758 -4.9439 6.1771 H 0 0 -2.9806 -5.1394 5.7978 H 0 0 1.3957 -0.8661 1.3206 H 0 0 -0.3726 1.5434 0.5685 H 0 0 -2.3681 -0.4494 1.2303 H 0 0 -0.2010 0.2074 3.3027 H 0 0 1.3251 -1.3396 -1.1139 H 0 0 2.0484 0.2558 -0.7771 H 0 0 -1.1337 2.0773 -3.2367 H 0 0 4.0439 3.0478 -2.8552 H 0 0 2.9565 2.9967 -7.2782 H 0 0 6.0525 2.5454 -5.2168 H 0 0 -2.3154 1.1101 3.3655 H 0 0 1.7370 1.1350 2.4342 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 66 > 3.33694 > -12.02616 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2165 -2.3014 2.7546 N 0 0 3.0184 -0.9673 2.8608 C 0 0 2.3819 -3.0245 1.9541 C 0 0 2.0791 -0.2077 2.2678 N 0 0 1.3627 -2.3227 1.2908 C 0 0 1.2773 -0.9519 1.4925 C 0 0 0.3758 -2.7489 0.4359 N 0 0 -0.2998 -1.6633 0.1278 C 0 0 0.2079 -0.5457 0.7405 N 0 0 2.5429 -4.3902 1.8135 N 0 0 1.0956 1.0726 6.2263 P 0 0 1.9023 2.1075 5.2868 O 0 0 2.7711 3.4171 5.6516 P 0 0 3.2295 4.0258 4.2283 O 0 0 3.9547 3.3224 2.9683 P 0 0 0.4927 2.8674 1.2076 C 0 0 3 0 0 0 0.7098 1.7305 0.3534 O 0 0 -0.1776 2.2892 2.4406 C 0 0 3 0 0 0 -0.3535 0.7865 0.6027 C 0 0 3 0 0 0 -1.1243 1.2716 1.8329 C 0 0 3 0 0 0 1.8017 3.5992 1.4699 C 0 0 2.7525 2.7262 2.0671 O 0 0 4.5323 4.5691 2.1145 O 0 0 4.9982 2.3128 3.3518 O 0 0 1.6682 4.4775 6.1728 O 0 0 3.8981 3.1684 6.6113 O 0 0 -0.1430 1.9449 6.7882 O 0 0 1.9338 0.4162 7.2844 O 0 0 0.3969 0.0431 5.1964 O 0 0 -2.3208 1.9188 1.4025 O 0 0 -0.8244 3.2781 3.2120 O 0 0 3.7081 -0.4416 3.5121 H 0 0 -1.1603 -1.6258 -0.5264 H 0 0 3.2887 -4.8593 2.3090 H 0 0 1.9224 -4.9245 1.2205 H 0 0 -0.1848 3.5584 0.6888 H 0 0 0.5531 1.7775 3.0703 H 0 0 -0.9861 0.7791 -0.2932 H 0 0 -1.4095 0.4846 2.5379 H 0 0 1.6279 4.4647 2.1174 H 0 0 2.2298 3.9456 0.5238 H 0 0 3.9295 5.3005 1.8626 H 0 0 0.9066 4.6921 5.5932 H 0 0 -0.7296 2.4017 6.1487 H 0 0 -0.0499 -0.7542 5.5521 H 0 0 -2.8828 1.2424 0.9870 H 0 0 -1.3435 2.8209 3.8953 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 67 > 3.3931 > -11.97 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9852 -1.2428 2.2288 N 0 0 3.7538 -0.1011 1.5414 C 0 0 2.9216 -2.0178 2.5835 C 0 0 2.5783 0.4160 1.1395 N 0 0 1.6466 -1.5699 2.2030 C 0 0 1.5560 -0.3743 1.5021 C 0 0 0.4020 -2.1170 2.3938 N 0 0 -0.4285 -1.2831 1.8085 C 0 0 0.2183 -0.2010 1.2624 N 0 0 3.1063 -3.1923 3.2883 N 0 0 1.8996 1.3480 5.4993 P 0 0 2.6038 2.3170 4.4186 O 0 0 4.1303 2.8269 4.2932 P 0 0 4.0761 4.0472 3.2427 O 0 0 3.7254 4.1201 1.6707 P 0 0 0.1738 3.0947 0.3368 C 0 0 3 0 0 0 0.5103 1.7527 -0.0559 O 0 0 -0.5870 2.9331 1.6411 C 0 0 3 0 0 0 -0.4597 0.8485 0.5144 C 0 0 3 0 0 0 -1.4143 1.6953 1.3599 C 0 0 3 0 0 0 1.4307 3.9531 0.4115 C 0 0 2.1857 3.6402 1.5754 O 0 0 3.6645 5.7132 1.3934 O 0 0 4.6778 3.3728 0.7832 O 0 0 4.3948 3.5717 5.7043 O 0 0 5.1292 1.7559 3.9668 O 0 0 0.4200 1.1082 4.8945 O 0 0 1.9068 1.8622 6.9095 O 0 0 2.6171 -0.0856 5.3085 O 0 0 -2.5502 2.0393 0.5680 O 0 0 -1.3598 4.0725 1.9496 O 0 0 4.6358 0.4735 1.2812 H 0 0 -1.5016 -1.4052 1.7474 H 0 0 4.0411 -3.4777 3.5465 H 0 0 2.3165 -3.7647 3.5543 H 0 0 -0.4718 3.5097 -0.4481 H 0 0 0.0931 2.7280 2.4752 H 0 0 -0.9709 0.3500 -0.3178 H 0 0 -1.7814 1.2190 2.2738 H 0 0 1.1566 5.0113 0.4659 H 0 0 2.0560 3.7899 -0.4726 H 0 0 3.0775 6.2677 1.9502 H 0 0 3.7799 4.2817 5.9867 H 0 0 0.3319 0.7524 3.9856 H 0 0 3.5018 -0.2310 5.7061 H 0 0 -3.0301 1.2154 0.3763 H 0 0 -1.9106 3.8518 2.7199 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 68 > 3.39959 > -11.96351 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1737 0.8551 1.4412 N 0 0 2.9359 0.6893 1.9632 C 0 0 4.5256 0.1205 0.3470 C 0 0 1.9479 -0.1256 1.5463 N 0 0 3.5622 -0.7606 -0.1692 C 0 0 2.3296 -0.8213 0.4633 C 0 0 3.5996 -1.6291 -1.2307 N 0 0 2.4168 -2.2070 -1.2447 C 0 0 1.5964 -1.7347 -0.2555 N 0 0 5.7802 0.2486 -0.2190 N 0 0 -4.1123 1.7303 2.0404 P 0 0 -2.6646 1.6769 1.3328 O 0 0 -1.2294 2.2717 1.7658 P 0 0 -0.2703 1.9096 0.5216 O 0 0 -0.4078 2.0545 -1.0782 P 0 0 -1.7758 -1.0497 -0.5444 C 0 0 3 0 0 0 -0.5578 -0.9542 0.2238 O 0 0 -1.9275 -2.5297 -0.8552 C 0 0 3 0 0 0 0.2337 -2.1466 0.0382 C 0 0 3 0 0 0 -0.4876 -2.9647 -1.0325 C 0 0 3 0 0 0 -1.6276 -0.1813 -1.7920 C 0 0 -1.7300 1.2001 -1.4538 O 0 0 -0.9069 3.5808 -1.2730 O 0 0 0.8298 1.7091 -1.8546 O 0 0 -1.4329 3.8708 1.6464 O 0 0 -0.7367 1.8002 3.1021 O 0 0 -4.5493 3.2789 1.8864 O 0 0 -4.1595 1.1965 3.4414 O 0 0 -5.0689 0.9716 0.9812 O 0 0 -0.3381 -4.3586 -0.8486 O 0 0 -2.5040 -3.1617 0.2875 O 0 0 2.7096 1.2959 2.8332 H 0 0 2.1177 -2.9703 -1.9502 H 0 0 6.0400 -0.2973 -1.0293 H 0 0 6.4444 0.8971 0.1810 H 0 0 -2.5883 -0.6774 0.0877 H 0 0 -2.5657 -2.7449 -1.7165 H 0 0 0.2764 -2.6829 0.9944 H 0 0 -0.1587 -2.7066 -2.0454 H 0 0 -0.6785 -0.3555 -2.3075 H 0 0 -2.4401 -0.3918 -2.4951 H 0 0 -0.2489 4.3051 -1.2101 H 0 0 -0.7219 4.4640 1.9698 H 0 0 -5.3848 3.5791 2.3037 H 0 0 -5.0466 -0.0082 0.9412 H 0 0 0.6119 -4.5621 -0.8770 H 0 0 -2.4893 -4.1202 0.1243 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 69 > 3.44409 > -11.91901 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8144 4.5131 -2.3009 N 0 0 1.6665 3.5233 -2.6578 C 0 0 -0.2818 4.1960 -1.5530 C 0 0 1.5969 2.2084 -2.3735 N 0 0 -0.4485 2.8475 -1.2020 C 0 0 0.5078 1.9411 -1.6358 C 0 0 -1.4248 2.2082 -0.4766 N 0 0 -1.0720 0.9402 -0.4697 C 0 0 0.0959 0.7277 -1.1518 N 0 0 -1.1817 5.1708 -1.1656 N 0 0 3.5292 -4.8619 -1.7637 P 0 0 3.4948 -5.9994 -0.6189 O 0 0 2.3308 -6.5089 0.3768 P 0 0 1.6235 -5.1480 0.8761 O 0 0 0.5701 -4.8668 2.0665 P 0 0 0.0890 -2.6317 -0.5675 C 0 0 3 0 0 0 0.6094 -1.3510 -0.1738 O 0 0 -0.6508 -2.3726 -1.8691 C 0 0 3 0 0 0 0.7747 -0.5406 -1.3564 C 0 0 3 0 0 0 0.2274 -1.3352 -2.5421 C 0 0 3 0 0 0 -0.8069 -3.1945 0.5263 C 0 0 -0.0605 -3.4190 1.7184 O 0 0 -0.6248 -5.9195 1.7818 O 0 0 1.1675 -4.9736 3.4399 O 0 0 1.2373 -7.1526 -0.6249 O 0 0 2.8040 -7.4256 1.4661 O 0 0 3.6374 -3.4870 -0.9211 O 0 0 2.4037 -4.9296 -2.7527 O 0 0 5.0090 -5.0274 -2.3928 O 0 0 1.3088 -1.9444 -3.2436 O 0 0 -0.8351 -3.5408 -2.6398 O 0 0 2.5197 3.8324 -3.2521 H 0 0 -1.6228 0.1431 0.0100 H 0 0 -1.0270 6.1310 -1.4405 H 0 0 -1.9926 4.9335 -0.6106 H 0 0 0.9402 -3.3006 -0.7207 H 0 0 -1.6348 -1.9342 -1.6649 H 0 0 1.8458 -0.3292 -1.4563 H 0 0 -0.3213 -0.7317 -3.2713 H 0 0 -1.5930 -2.4773 0.7837 H 0 0 -1.2885 -4.1207 0.1987 H 0 0 -1.3120 -6.0526 2.4690 H 0 0 0.4746 -7.6373 -0.2434 H 0 0 3.6329 -2.6320 -1.4014 H 0 0 5.2557 -4.4859 -3.1725 H 0 0 1.8196 -2.4840 -2.6180 H 0 0 0.0420 -3.9069 -2.8453 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 70 > 3.45971 > -11.90339 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7563 -1.8795 -2.5059 N 0 0 -0.8997 -1.6034 -1.4952 C 0 0 -2.9818 -1.2829 -2.5036 C 0 0 -1.0754 -0.7862 -0.4379 N 0 0 -3.2705 -0.4171 -1.4375 C 0 0 -2.2935 -0.2230 -0.4698 C 0 0 -4.3948 0.3160 -1.1471 N 0 0 -4.1126 0.9403 -0.0249 C 0 0 -2.8502 0.6498 0.4265 N 0 0 -3.8938 -1.5304 -3.5125 N 0 0 3.5305 -1.4412 -3.0683 P 0 0 2.3451 -0.5449 -2.4445 O 0 0 2.3333 0.8857 -1.7010 P 0 0 3.1354 0.6542 -0.3210 O 0 0 2.7764 -0.1600 1.0256 P 0 0 -0.2209 1.9752 2.4323 C 0 0 3 0 0 0 -1.0961 1.9522 1.2817 O 0 0 -0.8224 1.0167 3.4663 C 0 0 3 0 0 0 -2.2664 1.2015 1.6311 C 0 0 3 0 0 0 -1.8064 0.1895 2.6640 C 0 0 3 0 0 0 1.2041 1.6992 1.9680 C 0 0 1.3169 0.3711 1.4743 O 0 0 2.4770 -1.6604 0.5042 O 0 0 3.8311 -0.0862 2.0919 O 0 0 3.3507 1.7845 -2.5795 O 0 0 0.9690 1.4902 -1.5391 O 0 0 4.5030 -1.7450 -1.8136 O 0 0 4.2287 -0.8344 -4.2504 O 0 0 2.8468 -2.8750 -3.3637 O 0 0 -2.8770 -0.2485 3.4816 O 0 0 0.1260 0.1894 4.1127 O 0 0 0.0561 -2.1125 -1.5476 H 0 0 -4.7783 1.6109 0.5018 H 0 0 -3.6498 -2.1601 -4.2647 H 0 0 -4.8028 -1.0874 -3.5054 H 0 0 -0.2577 2.9964 2.8301 H 0 0 -1.3500 1.5823 4.2447 H 0 0 -2.9987 1.8960 2.0637 H 0 0 -1.3153 -0.6902 2.2351 H 0 0 1.9086 1.8351 2.7949 H 0 0 1.4751 2.3865 1.1600 H 0 0 1.7990 -1.7926 -0.1907 H 0 0 4.2628 1.4579 -2.7324 H 0 0 4.1248 -2.1601 -1.0095 H 0 0 2.3041 -2.9839 -4.1735 H 0 0 -3.5247 -0.6864 2.9035 H 0 0 0.7329 0.7684 4.6044 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 71 > 3.45972 > -11.90338 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1216 -0.4143 0.2945 N 0 0 4.9557 -1.0873 0.4296 C 0 0 6.1434 0.7072 -0.4816 C 0 0 3.7557 -0.8057 -0.1104 N 0 0 4.9379 1.0878 -1.0919 C 0 0 3.8162 0.3026 -0.8639 C 0 0 4.6306 2.1443 -1.9143 N 0 0 3.3490 2.0098 -2.1771 C 0 0 2.8069 0.9108 -1.5604 N 0 0 7.3098 1.4299 -0.6483 N 0 0 0.8231 2.2029 2.5866 P 0 0 0.1825 0.8241 3.1257 O 0 0 0.4164 0.0033 4.4956 P 0 0 -0.2029 -1.4556 4.1786 O 0 0 0.1059 -2.5436 3.0252 P 0 0 0.3400 -1.3087 -0.6919 C 0 0 3 0 0 0 0.9917 -0.0578 -0.4064 O 0 0 0.9536 -1.7742 -2.0015 C 0 0 3 0 0 0 1.4070 0.5342 -1.6527 C 0 0 3 0 0 0 1.0996 -0.4702 -2.7610 C 0 0 3 0 0 0 0.5625 -2.2795 0.4579 C 0 0 0.0311 -1.7054 1.6456 O 0 0 1.6802 -2.8626 3.2190 O 0 0 -0.7777 -3.7567 3.0703 O 0 0 2.0120 -0.2560 4.5195 O 0 0 -0.1298 0.6582 5.7300 O 0 0 2.3022 1.7957 2.0810 O 0 0 0.7871 3.3314 3.5753 O 0 0 0.0148 2.4815 1.2155 O 0 0 -0.1416 -0.0969 -3.3587 O 0 0 0.1509 -2.7118 -2.6864 O 0 0 4.9948 -1.9710 1.0572 H 0 0 2.7629 2.6722 -2.7997 H 0 0 7.3229 2.2630 -1.2208 H 0 0 8.1566 1.1244 -0.1886 H 0 0 -0.7338 -1.1063 -0.7942 H 0 0 1.9461 -2.2099 -1.8361 H 0 0 0.8355 1.4625 -1.7732 H 0 0 1.8500 -0.5116 -3.5563 H 0 0 1.6303 -2.4580 0.6145 H 0 0 0.0649 -3.2354 0.2671 H 0 0 2.3180 -2.1175 3.2144 H 0 0 2.6059 0.4746 4.7945 H 0 0 2.9174 2.5032 1.7929 H 0 0 -0.0226 1.7747 0.5369 H 0 0 -0.3922 -0.8106 -3.9700 H 0 0 0.0538 -3.4912 -2.1136 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 72 > 3.4708 > -11.8923 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5707 -3.8034 3.2072 N 0 0 -0.0857 -2.6580 3.5083 C 0 0 1.3863 -3.8235 2.1134 C 0 0 -0.0592 -1.4772 2.8610 N 0 0 1.4856 -2.6385 1.3681 C 0 0 0.7493 -1.5422 1.7919 C 0 0 2.2077 -2.3274 0.2411 N 0 0 1.9174 -1.0696 -0.0158 C 0 0 1.0259 -0.5535 0.8859 N 0 0 2.0788 -4.9684 1.7667 N 0 0 -2.9102 -1.8966 -0.6471 P 0 0 -2.5826 -0.3599 -1.0057 O 0 0 -2.7578 0.4804 -2.3719 P 0 0 -1.9299 1.8396 -2.1175 O 0 0 -2.1199 3.0179 -1.0322 P 0 0 1.0875 2.5401 -0.5113 C 0 0 3 0 0 0 0.3973 1.2809 -0.4516 O 0 0 1.0995 3.0644 0.9137 C 0 0 3 0 0 0 0.4693 0.7875 0.8990 C 0 0 3 0 0 0 1.3034 1.7834 1.6959 C 0 0 3 0 0 0 0.4486 3.4553 -1.5510 C 0 0 -0.8204 3.9694 -1.1644 O 0 0 -3.3001 3.9206 -1.6724 O 0 0 -2.4109 2.5487 0.3640 O 0 0 -1.8379 -0.3194 -3.4338 O 0 0 -4.1799 0.6827 -2.8061 O 0 0 -1.6913 -2.7180 -1.3207 O 0 0 -4.2743 -2.3677 -1.0589 O 0 0 -2.6113 -2.0234 0.9347 O 0 0 0.8217 1.9241 3.0211 O 0 0 2.1634 3.9707 1.1335 O 0 0 -0.7179 -2.6992 4.3886 H 0 0 2.3202 -0.4926 -0.8371 H 0 0 1.9782 -5.8029 2.3284 H 0 0 2.6818 -4.9807 0.9553 H 0 0 2.1114 2.3252 -0.8454 H 0 0 0.1610 3.5486 1.2053 H 0 0 -0.5563 0.7078 1.2772 H 0 0 2.3654 1.5134 1.7447 H 0 0 0.3380 2.9361 -2.5086 H 0 0 1.0973 4.3209 -1.7202 H 0 0 -3.1874 4.2683 -2.5824 H 0 0 -0.8970 -0.4860 -3.2127 H 0 0 -0.7706 -2.4776 -1.0832 H 0 0 -3.2824 -1.6997 1.5724 H 0 0 0.8939 1.0553 3.4517 H 0 0 2.0148 4.7413 0.5596 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 73 > 3.52924 > -11.83386 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5619 2.2903 -0.4848 N 0 0 4.1573 1.7053 0.6673 C 0 0 3.9765 1.9060 -1.6558 C 0 0 3.2185 0.7558 0.8455 N 0 0 2.9829 0.9174 -1.5795 C 0 0 2.6682 0.4082 -0.3284 C 0 0 2.2167 0.3192 -2.5497 N 0 0 1.4517 -0.5350 -1.9038 C 0 0 1.6860 -0.5205 -0.5551 N 0 0 4.3551 2.4745 -2.8577 N 0 0 4.1630 -7.9235 -3.0931 P 0 0 2.8635 -6.9840 -3.2712 O 0 0 1.3773 -7.0884 -2.6520 P 0 0 0.5554 -5.8910 -3.3541 O 0 0 0.7276 -4.2874 -3.3058 P 0 0 -0.4246 -3.1649 0.2815 C 0 0 3 0 0 0 -0.2490 -1.7622 -0.0114 O 0 0 0.7230 -3.5438 1.2110 C 0 0 3 0 0 0 1.0403 -1.3331 0.4632 C 0 0 3 0 0 0 1.8266 -2.5867 0.8173 C 0 0 3 0 0 0 -0.5367 -3.9296 -1.0380 C 0 0 0.6990 -3.8974 -1.7386 O 0 0 2.2769 -4.0580 -3.7106 O 0 0 -0.2433 -3.5320 -4.1670 O 0 0 0.7682 -8.4153 -3.3465 O 0 0 1.3240 -7.0944 -1.1522 O 0 0 3.7663 -9.2790 -3.8778 O 0 0 4.6246 -8.1117 -1.6785 O 0 0 5.2498 -7.2339 -4.0717 O 0 0 2.7017 -2.3655 1.9108 O 0 0 1.1162 -4.8982 1.1183 O 0 0 4.6576 2.0489 1.5664 H 0 0 0.7171 -1.1795 -2.3658 H 0 0 5.0720 3.1871 -2.8702 H 0 0 3.9210 2.1852 -3.7237 H 0 0 -1.3793 -3.2693 0.8099 H 0 0 0.4299 -3.3627 2.2527 H 0 0 0.8746 -0.6875 1.3342 H 0 0 2.4217 -2.9745 -0.0168 H 0 0 -0.8080 -4.9744 -0.8588 H 0 0 -1.3074 -3.4686 -1.6648 H 0 0 2.9736 -4.5170 -3.1951 H 0 0 0.7739 -8.4819 -4.3251 H 0 0 3.1631 -9.9185 -3.4427 H 0 0 6.1701 -7.5733 -4.0710 H 0 0 3.3437 -1.6879 1.6389 H 0 0 1.4743 -5.0533 0.2280 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 74 > 3.55578 > -11.80732 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7783 -1.7398 2.5323 N 0 0 -2.2893 -1.4699 1.3000 C 0 0 -1.9150 -1.7612 3.5876 C 0 0 -1.0203 -1.2057 0.9382 N 0 0 -0.5641 -1.4933 3.3158 C 0 0 -0.2033 -1.2294 2.0014 C 0 0 0.5327 -1.4360 4.1407 N 0 0 1.5382 -1.1343 3.3488 C 0 0 1.1436 -0.9901 2.0424 N 0 0 -2.3661 -2.0326 4.8655 N 0 0 -0.8060 2.8810 1.0597 P 0 0 -1.4401 1.8591 -0.0158 O 0 0 -2.5094 2.0822 -1.2036 P 0 0 -2.8107 0.6089 -1.7817 O 0 0 -2.0065 -0.3528 -2.7951 P 0 0 1.6434 -0.3411 -1.3163 C 0 0 3 0 0 0 1.3381 0.1747 -0.0089 O 0 0 1.8595 -1.8285 -1.0856 C 0 0 3 0 0 0 2.0434 -0.6298 0.9600 C 0 0 3 0 0 0 2.6344 -1.8305 0.2191 C 0 0 3 0 0 0 0.5386 0.0207 -2.3001 C 0 0 -0.6355 -0.7327 -2.0313 O 0 0 -2.8532 -1.7296 -2.7285 O 0 0 -1.8442 0.1957 -4.1834 O 0 0 -3.8738 2.4497 -0.4169 O 0 0 -2.1025 3.0898 -2.2390 O 0 0 -0.1656 4.0551 0.1512 O 0 0 0.1598 2.2657 2.0295 O 0 0 -2.0728 3.6001 1.7582 O 0 0 4.0158 -1.5803 -0.0352 O 0 0 2.5405 -2.4581 -2.1493 O 0 0 -3.0196 -1.4643 0.4984 H 0 0 2.5659 -1.0045 3.6607 H 0 0 -3.3473 -2.2198 5.0202 H 0 0 -1.7249 -2.0461 5.6469 H 0 0 2.5686 0.1446 -1.6540 H 0 0 0.9072 -2.3469 -0.9298 H 0 0 2.8231 0.0078 1.3943 H 0 0 2.5636 -2.7836 0.7523 H 0 0 0.8585 -0.2048 -3.3225 H 0 0 0.2991 1.0862 -2.2271 H 0 0 -3.0106 -2.1477 -1.8556 H 0 0 -4.2040 1.8323 0.2700 H 0 0 -0.7394 4.5228 -0.4924 H 0 0 -2.5558 3.1237 2.4665 H 0 0 4.4682 -1.5530 0.8254 H 0 0 3.4093 -2.0316 -2.2429 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 75 > 3.55733 > -11.80577 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.1539 -0.8564 -2.7549 N 0 0 6.3668 0.2354 -2.6066 C 0 0 6.6878 -2.0630 -2.3209 C 0 0 5.1346 0.3190 -2.0688 N 0 0 5.4090 -2.0848 -1.7430 C 0 0 4.7158 -0.8867 -1.6534 C 0 0 4.6641 -3.1131 -1.2191 N 0 0 3.5421 -2.5538 -0.8188 C 0 0 3.5239 -1.2052 -1.0559 N 0 0 7.4532 -3.2066 -2.4510 N 0 0 -4.8771 0.5451 -1.1248 P 0 0 -4.3639 -0.3873 0.0892 O 0 0 -4.3872 -1.9889 0.2842 P 0 0 -3.7503 -2.2016 1.7534 O 0 0 -2.3026 -1.8207 2.3623 P 0 0 0.5124 -0.8829 0.4052 C 0 0 3 0 0 0 1.9164 -0.6120 0.5496 O 0 0 0.2885 -1.1940 -1.0681 C 0 0 3 0 0 0 2.4557 -0.2719 -0.7436 C 0 0 3 0 0 0 1.2815 -0.2564 -1.7202 C 0 0 3 0 0 0 0.1088 -2.0097 1.3453 C 0 0 -1.2743 -2.2939 1.2085 O 0 0 -2.2805 -0.2059 2.2747 O 0 0 -2.0438 -2.3786 3.7313 O 0 0 -5.9522 -2.3230 0.5129 O 0 0 -3.7259 -2.7781 -0.8069 O 0 0 -4.6144 2.0412 -0.5733 O 0 0 -4.2538 0.2360 -2.4537 O 0 0 -6.4848 0.3956 -1.0628 O 0 0 1.6319 -0.6589 -3.0289 O 0 0 -1.0327 -0.8952 -1.4794 O 0 0 6.7863 1.1672 -2.9703 H 0 0 2.7185 -3.0779 -0.3548 H 0 0 7.1047 -4.0995 -2.1292 H 0 0 8.3699 -3.1495 -2.8730 H 0 0 -0.0382 0.0262 0.6788 H 0 0 0.5063 -2.2374 -1.3228 H 0 0 2.9052 0.7239 -0.6622 H 0 0 0.8605 0.7552 -1.7818 H 0 0 0.6703 -2.9227 1.1203 H 0 0 0.3512 -1.7478 2.3817 H 0 0 -1.5371 0.2808 2.6900 H 0 0 -6.5479 -2.3531 -0.2658 H 0 0 -4.7588 2.8010 -1.1765 H 0 0 -7.0278 0.8157 -1.7634 H 0 0 0.8105 -0.7155 -3.5465 H 0 0 -1.6335 -1.4594 -0.9633 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 76 > 3.56479 > -11.79831 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3748 -3.9291 2.1968 N 0 0 -0.6878 -2.9958 1.2677 C 0 0 0.6859 -3.6997 3.0233 C 0 0 -0.0863 -1.8158 1.0233 N 0 0 1.3858 -2.4958 2.8477 C 0 0 0.9498 -1.6291 1.8556 C 0 0 2.4804 -1.9768 3.4969 N 0 0 2.7088 -0.8212 2.9112 C 0 0 1.8070 -0.5626 1.9127 N 0 0 1.0460 -4.6235 3.9863 N 0 0 -2.1213 -1.2350 -3.1216 P 0 0 -2.3645 -1.1312 -1.5351 O 0 0 -3.4003 -0.3387 -0.5911 P 0 0 -3.2363 1.2145 -1.0034 O 0 0 -3.3473 2.5552 -0.1109 P 0 0 0.0270 1.4735 -0.1697 C 0 0 3 0 0 0 0.5038 1.2420 1.1673 O 0 0 1.2561 1.4295 -1.0625 C 0 0 3 0 0 0 1.8024 0.6284 1.0848 C 0 0 3 0 0 0 2.0901 0.3636 -0.3879 C 0 0 3 0 0 0 -0.7072 2.8049 -0.2347 C 0 0 -1.8886 2.7499 0.5586 O 0 0 -3.4700 3.7371 -1.2081 O 0 0 -4.4788 2.5347 0.8769 O 0 0 -4.8587 -0.7209 -1.1722 O 0 0 -3.2312 -0.6067 0.8765 O 0 0 -3.3869 -2.0781 -3.6687 O 0 0 -0.7941 -1.8194 -3.5112 O 0 0 -2.3829 0.2510 -3.6976 O 0 0 3.4648 0.5373 -0.6858 O 0 0 0.9306 1.0562 -2.3883 O 0 0 -1.5379 -3.2319 0.6368 H 0 0 3.5059 -0.1359 3.1660 H 0 0 0.5164 -5.4794 4.0805 H 0 0 1.8331 -4.4517 4.5969 H 0 0 -0.6615 0.6590 -0.4123 H 0 0 1.7925 2.3861 -1.0877 H 0 0 2.5262 1.3321 1.5139 H 0 0 1.7955 -0.6377 -0.7222 H 0 0 -0.9520 3.0625 -1.2682 H 0 0 -0.0866 3.6059 0.1800 H 0 0 -2.8249 3.7885 -1.9442 H 0 0 -5.0792 -0.4839 -2.0974 H 0 0 -4.2947 -1.7521 -3.4965 H 0 0 -1.6695 0.9199 -3.6259 H 0 0 3.9601 -0.1159 -0.1625 H 0 0 0.3489 1.7449 -2.7521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 77 > 3.56615 > -11.79695 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3149 -0.3768 -0.6940 N 0 0 4.9123 -1.6078 -1.0899 C 0 0 4.3813 0.4940 -0.2125 C 0 0 3.6715 -2.1324 -1.0803 N 0 0 3.0532 0.0439 -0.1624 C 0 0 2.7868 -1.2453 -0.5993 C 0 0 1.8990 0.6592 0.2547 N 0 0 0.9495 -0.2327 0.0719 C 0 0 1.4370 -1.4076 -0.4323 N 0 0 4.7411 1.7618 0.2044 N 0 0 0.1517 3.3867 1.6768 P 0 0 -1.1124 2.3818 1.6538 O 0 0 -2.3871 2.2706 0.6708 P 0 0 -3.3769 1.2546 1.4395 O 0 0 -3.2685 -0.3102 1.8142 P 0 0 -1.6149 -2.9504 -0.4725 C 0 0 3 0 0 0 -0.3731 -2.7582 0.2280 O 0 0 -1.4198 -2.2460 -1.8059 C 0 0 3 0 0 0 0.6808 -2.6068 -0.7465 C 0 0 3 0 0 0 0.0273 -2.5726 -2.1284 C 0 0 3 0 0 0 -2.7726 -2.4465 0.3800 C 0 0 -2.7622 -1.0264 0.4572 O 0 0 -1.9809 -0.3825 2.7899 O 0 0 -4.5243 -0.8829 2.4063 O 0 0 -3.1312 3.6953 0.8465 O 0 0 -2.0773 1.8944 -0.7481 O 0 0 0.6089 3.4662 0.1290 O 0 0 1.2320 2.9960 2.6418 O 0 0 -0.5157 4.8332 1.9481 O 0 0 0.1486 -3.8559 -2.7394 O 0 0 -2.3141 -2.6950 -2.8010 O 0 0 5.6958 -2.2577 -1.4644 H 0 0 -0.0978 -0.0799 0.2880 H 0 0 5.7091 2.0486 0.1544 H 0 0 4.0467 2.4032 0.5629 H 0 0 -1.7497 -4.0302 -0.6140 H 0 0 -1.5199 -1.1595 -1.7035 H 0 0 1.3560 -3.4619 -0.6277 H 0 0 0.4761 -1.8512 -2.8179 H 0 0 -2.7002 -2.8652 1.3898 H 0 0 -3.7291 -2.7473 -0.0583 H 0 0 -1.1303 -0.0030 2.4829 H 0 0 -2.7694 4.4787 0.3802 H 0 0 1.4417 3.9326 -0.0962 H 0 0 0.0706 5.6018 2.1141 H 0 0 -0.2161 -4.5239 -2.1353 H 0 0 -3.2162 -2.5033 -2.4932 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 78 > 3.5953 > -11.7678 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4361 1.5351 3.6404 N 0 0 0.1577 1.6915 2.4354 C 0 0 -0.3654 0.3176 4.2497 C 0 0 0.8349 0.7844 1.7072 N 0 0 0.3268 -0.6992 3.5728 C 0 0 0.8820 -0.4001 2.3352 C 0 0 0.5763 -2.0055 3.9144 N 0 0 1.2675 -2.4932 2.9083 C 0 0 1.4695 -1.5639 1.9168 N 0 0 -0.9541 0.1080 5.4826 N 0 0 -2.8367 -0.7336 0.3299 P 0 0 -2.0762 0.6621 0.0575 O 0 0 -2.5107 1.9919 -0.7476 P 0 0 -1.1945 2.9241 -0.7511 O 0 0 0.2715 2.7672 -1.4063 P 0 0 2.0903 -0.7107 -1.3508 C 0 0 3 0 0 0 2.5399 -0.6198 0.0142 O 0 0 0.9125 -1.6700 -1.2979 C 0 0 3 0 0 0 2.1972 -1.8498 0.6885 C 0 0 3 0 0 0 1.4033 -2.7028 -0.3037 C 0 0 3 0 0 0 1.7762 0.6758 -1.8981 C 0 0 0.6105 1.1948 -1.2741 O 0 0 0.0081 2.9865 -2.9867 O 0 0 1.3037 3.6886 -0.8227 O 0 0 -2.6427 1.4813 -2.2756 O 0 0 -3.7428 2.6608 -0.2106 O 0 0 -4.2659 -0.2885 0.9411 O 0 0 -2.0841 -1.7074 1.1887 O 0 0 -3.2166 -1.3003 -1.1345 O 0 0 2.2945 -3.6117 -0.9482 O 0 0 0.5843 -2.2103 -2.5595 O 0 0 0.0739 2.6802 1.9977 H 0 0 1.6424 -3.5052 2.8353 H 0 0 -1.4437 0.8660 5.9381 H 0 0 -0.9003 -0.7955 5.9331 H 0 0 2.9155 -1.1294 -1.9412 H 0 0 0.0226 -1.1810 -0.8885 H 0 0 3.1374 -2.3273 0.9891 H 0 0 0.5891 -3.2904 0.1311 H 0 0 1.5929 0.6266 -2.9759 H 0 0 2.6130 1.3555 -1.7067 H 0 0 -0.6656 2.4402 -3.4430 H 0 0 -1.9088 0.9610 -2.6658 H 0 0 -4.8274 0.3326 0.4303 H 0 0 -2.5262 -1.7604 -1.6577 H 0 0 2.6173 -4.2301 -0.2706 H 0 0 1.3602 -2.6960 -2.8876 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 79 > 3.67872 > -11.68438 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0187 -5.3790 4.0595 N 0 0 0.9906 -4.5584 3.6831 C 0 0 -1.3040 -4.9722 3.8539 C 0 0 0.9181 -3.3423 3.1083 N 0 0 -1.4901 -3.7150 3.2603 C 0 0 -0.3615 -2.9814 2.9242 C 0 0 -2.6321 -3.0288 2.9255 N 0 0 -2.2089 -1.9022 2.3948 C 0 0 -0.8405 -1.8264 2.3678 N 0 0 -2.3697 -5.7743 4.2163 N 0 0 -4.2574 4.2450 0.7746 P 0 0 -4.7313 3.9726 -0.7436 O 0 0 -3.9840 3.2182 -1.9592 P 0 0 -3.6729 1.7450 -1.3849 O 0 0 -2.9542 0.4606 -2.0417 P 0 0 -0.9747 0.9018 0.4595 C 0 0 3 0 0 0 -0.5029 -0.4533 0.5021 O 0 0 -0.2083 1.6177 1.5576 C 0 0 3 0 0 0 -0.0505 -0.7283 1.8414 C 0 0 3 0 0 0 -0.1858 0.5629 2.6441 C 0 0 3 0 0 0 -0.7448 1.4953 -0.9216 C 0 0 -1.3676 0.7562 -1.9663 O 0 0 -3.1892 -0.7062 -0.9463 O 0 0 -3.4418 0.0977 -3.4147 O 0 0 -5.1693 2.9669 -3.0291 O 0 0 -2.7955 3.9492 -2.5115 O 0 0 -2.9233 5.1430 0.6086 O 0 0 -4.0705 3.0108 1.6084 O 0 0 -5.3400 5.2892 1.3627 O 0 0 0.9266 0.7312 3.5066 O 0 0 -0.8803 2.7913 1.9701 O 0 0 1.9914 -4.9326 3.8696 H 0 0 -2.8441 -1.1120 2.0188 H 0 0 -2.1957 -6.6782 4.6336 H 0 0 -3.3207 -5.4693 4.0587 H 0 0 -2.0471 0.8954 0.6852 H 0 0 0.8090 1.8845 1.2461 H 0 0 0.9911 -1.0625 1.7727 H 0 0 -1.0938 0.5954 3.2569 H 0 0 0.3262 1.4954 -1.1515 H 0 0 -1.0886 2.5323 -0.9621 H 0 0 -4.0445 -1.1860 -0.9425 H 0 0 -5.9816 2.5021 -2.7354 H 0 0 -2.9699 5.9675 0.0796 H 0 0 -6.2054 4.9479 1.6734 H 0 0 0.8534 1.6139 3.9080 H 0 0 -0.3970 3.1523 2.7327 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 80 > 3.69242 > -11.67068 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4586 4.1127 -2.4870 N 0 0 1.3802 2.7637 -2.4160 C 0 0 1.7323 4.8128 -1.3488 C 0 0 1.5389 1.9677 -1.3424 N 0 0 1.9129 4.0728 -0.1696 C 0 0 1.8038 2.6909 -0.2443 C 0 0 2.1909 4.4679 1.1162 N 0 0 2.2488 3.3525 1.8103 C 0 0 2.0212 2.2457 1.0319 N 0 0 1.8237 6.1919 -1.3703 N 0 0 -5.5837 -2.9134 1.6079 P 0 0 -5.3691 -1.7293 0.5329 O 0 0 -4.0246 -0.9809 0.0430 P 0 0 -3.2094 -2.1418 -0.7291 O 0 0 -1.8258 -2.0738 -1.5612 P 0 0 1.4140 -1.0709 0.4045 C 0 0 3 0 0 0 0.9172 0.1717 0.9339 O 0 0 2.8809 -0.8221 0.1046 C 0 0 3 0 0 0 2.0195 0.8834 1.5307 C 0 0 3 0 0 0 3.2814 0.0594 1.2681 C 0 0 3 0 0 0 0.6097 -1.4708 -0.8224 C 0 0 -0.7343 -1.7146 -0.4237 O 0 0 -1.5305 -3.6263 -1.9027 O 0 0 -1.8600 -1.1584 -2.7499 O 0 0 -4.5510 -0.0286 -1.1523 O 0 0 -3.2666 -0.2745 1.1279 O 0 0 -5.1880 -2.2269 3.0172 O 0 0 -4.8677 -4.1980 1.3124 O 0 0 -7.1920 -3.0439 1.7063 O 0 0 4.4267 0.8297 0.9614 O 0 0 3.6099 -2.0351 0.0858 O 0 0 1.1600 2.2576 -3.3496 H 0 0 2.4515 3.2835 2.8705 H 0 0 1.6840 6.6883 -2.2397 H 0 0 2.0269 6.7084 -0.5253 H 0 0 1.2875 -1.8318 1.1859 H 0 0 3.0320 -0.3123 -0.8534 H 0 0 1.8238 0.9364 2.6083 H 0 0 3.5193 -0.5615 2.1407 H 0 0 1.0148 -2.3809 -1.2756 H 0 0 0.6060 -0.6687 -1.5665 H 0 0 -0.7752 -3.8484 -2.4876 H 0 0 -3.9251 0.6055 -1.5624 H 0 0 -4.2389 -2.1120 3.2369 H 0 0 -7.6717 -3.5289 1.0015 H 0 0 4.6155 1.3919 1.7319 H 0 0 4.5510 -1.8070 -0.0037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 81 > 3.71432 > -11.64878 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2332 -5.2645 2.5226 N 0 0 -2.4049 -4.4948 1.4220 C 0 0 -1.4376 -4.8012 3.5301 C 0 0 -1.8850 -3.2822 1.1544 N 0 0 -0.8461 -3.5413 3.3495 C 0 0 -1.1095 -2.8653 2.1672 C 0 0 -0.0114 -2.8015 4.1532 N 0 0 0.2321 -1.7011 3.4735 C 0 0 -0.4069 -1.6946 2.2622 N 0 0 -1.2317 -5.5520 4.6720 N 0 0 -0.9399 0.0988 -4.0531 P 0 0 -0.6516 1.5368 -4.7205 O 0 0 0.5195 2.6316 -4.5519 P 0 0 0.8861 2.6214 -2.9815 O 0 0 2.0592 3.3586 -2.1523 P 0 0 1.1081 1.1345 0.8895 C 0 0 3 0 0 0 1.0282 -0.2918 1.0532 O 0 0 -0.3246 1.6554 0.8350 C 0 0 3 0 0 0 -0.3470 -0.6509 1.2594 C 0 0 3 0 0 0 -1.0774 0.6247 1.6474 C 0 0 3 0 0 0 1.9066 1.4308 -0.3725 C 0 0 1.9130 2.8249 -0.6328 O 0 0 3.4145 2.6599 -2.6930 O 0 0 2.0503 4.8549 -2.2780 O 0 0 1.7984 1.9349 -5.2534 O 0 0 0.1823 3.9861 -5.1045 O 0 0 0.5065 -0.6186 -3.9764 O 0 0 -1.9910 -0.7171 -4.7483 O 0 0 -1.2752 0.4136 -2.5047 O 0 0 -2.4412 0.5837 1.2665 O 0 0 -0.4412 2.9540 1.3888 O 0 0 -3.0465 -4.9133 0.6542 H 0 0 0.8585 -0.8846 3.8064 H 0 0 -1.6736 -6.4566 4.7611 H 0 0 -0.6409 -5.2082 5.4171 H 0 0 1.6359 1.5507 1.7570 H 0 0 -0.7084 1.6975 -0.1897 H 0 0 -0.7284 -1.0628 0.3172 H 0 0 -1.0232 0.8483 2.7193 H 0 0 1.4885 0.8795 -1.2224 H 0 0 2.9400 1.0874 -0.2535 H 0 0 3.4906 1.6825 -2.6683 H 0 0 2.0836 1.0454 -4.9567 H 0 0 1.2244 -0.1869 -3.4668 H 0 0 -2.1782 0.7134 -2.2664 H 0 0 -2.8565 -0.1530 1.7466 H 0 0 -0.1122 2.9270 2.3033 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 82 > 3.71743 > -11.64567 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 0 0 999 V2000 4.7133 3.4784 0.5974 N 0 0 5.0869 2.2023 0.8521 C 0 0 3.4318 3.7171 0.1938 C 0 0 4.3533 1.0758 0.7639 N 0 0 2.5821 2.6063 0.0702 C 0 0 3.1021 1.3542 0.3656 C 0 0 1.2645 2.5059 -0.3072 N 0 0 0.9877 1.2212 -0.2440 C 0 0 2.0672 0.4810 0.1620 N 0 0 3.0021 5.0030 -0.0762 N 0 0 -1.7345 2.1058 2.7114 P 0 0 -3.0636 1.4071 2.1197 O 0 0 -3.3051 0.6179 0.7305 P 0 0 -2.4986 -0.7592 0.9467 O 0 0 -2.7653 -2.0700 1.8454 P 0 0 0.1965 -2.2972 0.3600 C 0 0 1 0 0 0 0.9629 -1.3509 1.1236 O 0 0 1.1907 -2.9321 -0.5962 C 0 0 2 0 0 0 2.1059 -0.9595 0.3395 C 0 0 1 0 0 0 2.0469 -1.7389 -0.9720 C 0 0 1 0 0 0 -0.4832 -3.2901 1.2913 C 0 0 -1.2981 -2.6156 2.2441 O 0 0 -3.3152 -1.4684 3.2431 O 0 0 -3.6793 -3.0814 1.2165 O 0 0 -4.8581 0.1778 0.8144 O 0 0 -2.9310 1.3914 -0.4993 O 0 0 -2.1160 2.4905 4.2333 O 0 0 -1.2344 3.2655 1.8988 O 0 0 -0.6589 0.9125 2.8794 O 0 0 3.3374 -2.1575 -1.3823 O 0 0 0.5563 -3.5140 -1.7188 O 0 0 6.1155 2.0715 1.1702 H 0 0 0.0304 0.7763 -0.4791 H 0 0 2.0509 5.1772 -0.3720 H 0 0 3.6437 5.7771 0.0294 H 0 0 -0.5616 -1.7364 -0.1969 H 0 0 1.7967 -3.7043 -0.1079 H 0 0 3.0009 -1.2044 0.9226 H 0 0 1.5986 -1.1707 -1.7958 H 0 0 -1.0884 -4.0119 0.7336 H 0 0 0.2653 -3.8461 1.8656 H 0 0 -2.7830 -0.7946 3.7158 H 0 0 -5.2743 -0.2478 0.0347 H 0 0 -2.4443 1.7863 4.8318 H 0 0 -0.8835 0.1328 3.4296 H 0 0 3.8712 -1.3569 -1.5231 H 0 0 0.0255 -2.8281 -2.1580 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 83 > 3.72161 > -11.64149 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3833 -4.0551 3.4394 N 0 0 2.1067 -3.8103 3.8189 C 0 0 3.8945 -3.3675 2.3772 C 0 0 1.2187 -2.9508 3.2832 N 0 0 3.0471 -2.4436 1.7458 C 0 0 1.7603 -2.2988 2.2426 C 0 0 3.2473 -1.6041 0.6764 N 0 0 2.1089 -0.9599 0.5275 C 0 0 1.1733 -1.3497 1.4474 N 0 0 5.1928 -3.5813 1.9539 N 0 0 -0.5962 6.1563 -3.1313 P 0 0 -1.3845 5.2243 -4.1865 O 0 0 -1.5629 3.6211 -4.2433 P 0 0 -2.4922 3.2735 -2.9719 O 0 0 -3.0930 1.8730 -2.4398 P 0 0 -1.1391 0.9092 0.3877 C 0 0 3 0 0 0 -0.6847 -0.4545 0.2988 O 0 0 -0.3340 1.5123 1.5245 C 0 0 3 0 0 0 -0.1845 -0.8523 1.5937 C 0 0 3 0 0 0 -0.2861 0.3639 2.5127 C 0 0 3 0 0 0 -0.9259 1.6152 -0.9431 C 0 0 -1.8024 1.0505 -1.9143 O 0 0 -3.8763 2.2887 -1.0869 O 0 0 -3.9331 1.1283 -3.4362 O 0 0 -2.5472 3.3975 -5.5058 O 0 0 -0.2768 2.8508 -4.3125 O 0 0 0.9617 5.8454 -3.4323 O 0 0 -0.9951 5.9664 -1.6968 O 0 0 -0.7877 7.6612 -3.6860 O 0 0 -1.5130 0.2937 3.2372 O 0 0 -0.9383 2.6771 2.0442 O 0 0 1.7535 -4.3845 4.6686 H 0 0 1.9140 -0.2073 -0.2241 H 0 0 5.7713 -4.2556 2.4361 H 0 0 5.5699 -3.0697 1.1677 H 0 0 -2.2103 0.8847 0.6237 H 0 0 0.6805 1.7578 1.1875 H 0 0 -0.8040 -1.6896 1.9345 H 0 0 0.5245 0.4633 3.2412 H 0 0 0.0948 1.4629 -1.3078 H 0 0 -1.1036 2.6913 -0.8510 H 0 0 -4.7712 2.6834 -1.1609 H 0 0 -3.4050 3.8725 -5.5278 H 0 0 1.2986 5.9602 -4.3463 H 0 0 -1.6307 8.1293 -3.5061 H 0 0 -1.4582 -0.4786 3.8259 H 0 0 -0.4382 2.9361 2.8369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 84 > 3.72236 > -11.64074 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1842 -0.1589 1.6081 N 0 0 2.8329 -0.1858 1.6751 C 0 0 4.8087 -0.9403 0.6806 C 0 0 1.9685 -0.9009 0.9314 N 0 0 3.9931 -1.7250 -0.1499 C 0 0 2.6189 -1.6534 0.0320 C 0 0 4.3017 -2.5983 -1.1646 N 0 0 3.1419 -3.0473 -1.5928 C 0 0 2.0901 -2.5067 -0.8985 N 0 0 6.1870 -0.9497 0.5741 N 0 0 -2.5637 5.6395 0.1053 P 0 0 -2.4248 4.0355 0.1910 O 0 0 -3.5177 2.8602 0.3555 P 0 0 -2.6189 1.5217 0.4380 O 0 0 -1.3744 1.1123 1.3819 P 0 0 -1.3623 -2.5186 -0.0697 C 0 0 3 0 0 0 0.0005 -2.9819 0.0887 O 0 0 -1.4888 -2.0139 -1.5071 C 0 0 3 0 0 0 0.6945 -2.8052 -1.1580 C 0 0 3 0 0 0 -0.0546 -1.7077 -1.8943 C 0 0 3 0 0 0 -1.6526 -1.4646 0.9957 C 0 0 -0.8829 -0.2953 0.7610 O 0 0 -0.2024 2.1287 0.9249 O 0 0 -1.6553 1.0970 2.8557 O 0 0 -4.0551 3.0432 1.8690 O 0 0 -4.5882 2.8274 -0.6951 O 0 0 -3.5791 5.8765 -1.1294 O 0 0 -1.2540 6.3630 -0.0152 O 0 0 -3.4352 6.0503 1.4017 O 0 0 0.1394 -1.7547 -3.2935 O 0 0 -1.9914 -3.0896 -2.3018 O 0 0 2.3882 0.4552 2.4289 H 0 0 3.0023 -3.7574 -2.3967 H 0 0 6.7408 -0.3738 1.1936 H 0 0 6.6475 -1.5321 -0.1116 H 0 0 -2.0115 -3.3837 0.1089 H 0 0 -2.1717 -1.1678 -1.6270 H 0 0 0.6594 -3.7568 -1.7035 H 0 0 0.2291 -0.7120 -1.5356 H 0 0 -1.3895 -1.8428 1.9888 H 0 0 -2.7169 -1.2072 0.9850 H 0 0 -0.2256 3.0539 1.2492 H 0 0 -4.7060 3.7523 2.0575 H 0 0 -4.4523 5.4295 -1.1184 H 0 0 -3.5356 7.0003 1.6233 H 0 0 1.0868 -1.6168 -3.4630 H 0 0 -1.9553 -2.8021 -3.2302 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 85 > 3.73133 > -11.63177 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9405 -3.0189 5.6706 N 0 0 2.9758 -1.6933 5.3963 C 0 0 2.2111 -3.8371 4.8581 C 0 0 2.3726 -1.0233 4.3951 N 0 0 1.5412 -3.2359 3.7814 C 0 0 1.6666 -1.8632 3.6224 C 0 0 0.7423 -3.7657 2.7971 N 0 0 0.3894 -2.7390 2.0540 C 0 0 0.9187 -1.5628 2.5161 N 0 0 2.1433 -5.1972 5.0954 N 0 0 -1.8278 -1.1029 -4.0885 P 0 0 -3.3127 -0.6770 -3.6273 O 0 0 -4.2892 0.5364 -4.0473 P 0 0 -3.5657 1.8636 -3.4744 O 0 0 -3.2817 2.3069 -1.9462 P 0 0 -0.7811 0.2163 0.2298 C 0 0 3 0 0 0 -0.6597 -0.0670 1.6309 O 0 0 0.5618 0.8008 -0.1781 C 0 0 3 0 0 0 0.7375 -0.2459 1.9333 C 0 0 3 0 0 0 1.5135 -0.0491 0.6350 C 0 0 3 0 0 0 -1.9569 1.1473 -0.0134 C 0 0 -2.2124 1.2230 -1.4066 O 0 0 -2.4076 3.6579 -2.1040 O 0 0 -4.5189 2.4597 -1.1091 O 0 0 -4.1008 0.6637 -5.6476 O 0 0 -5.7135 0.3704 -3.6028 O 0 0 -2.0686 -1.8432 -5.5061 O 0 0 -1.0706 -1.9294 -3.0900 O 0 0 -1.0980 0.2743 -4.5121 O 0 0 2.7337 0.6360 0.8598 O 0 0 0.8076 0.6626 -1.5630 O 0 0 3.5702 -1.0911 6.0753 H 0 0 -0.2392 -2.7897 1.1756 H 0 0 2.6378 -5.5935 5.8830 H 0 0 1.6015 -5.8003 4.4911 H 0 0 -0.9579 -0.7293 -0.3001 H 0 0 0.6593 1.8590 0.0932 H 0 0 1.0065 0.4991 2.6909 H 0 0 1.7432 -0.9882 0.1176 H 0 0 -1.7591 2.1479 0.3883 H 0 0 -2.8513 0.7647 0.4904 H 0 0 -1.5955 3.6351 -2.6535 H 0 0 -3.2007 0.8089 -6.0091 H 0 0 -2.5539 -1.3684 -6.2137 H 0 0 -0.7598 0.8691 -3.8109 H 0 0 3.2710 0.0851 1.4544 H 0 0 0.1667 1.2297 -2.0232 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 86 > 3.75949 > -11.60361 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3302 -3.7530 0.6773 N 0 0 -3.8895 -2.5225 0.7564 C 0 0 -1.9817 -3.8717 0.8469 C 0 0 -3.2907 -1.3384 0.9878 N 0 0 -1.2620 -2.6927 1.0954 C 0 0 -1.9681 -1.4993 1.1491 C 0 0 0.0779 -2.4718 1.3037 N 0 0 0.1866 -1.1721 1.4748 C 0 0 -1.0248 -0.5370 1.3898 N 0 0 -1.3636 -5.1056 0.7718 N 0 0 2.1246 -2.4253 -3.5514 P 0 0 1.8533 -0.8352 -3.5062 O 0 0 1.2938 0.1013 -2.3167 P 0 0 1.1115 1.5566 -2.9920 O 0 0 0.3646 2.8810 -2.4451 P 0 0 0.3495 2.5224 1.0091 C 0 0 3 0 0 0 -0.5043 1.5235 0.4274 O 0 0 -0.2994 2.8754 2.3358 C 0 0 3 0 0 0 -1.2537 0.8920 1.4799 C 0 0 3 0 0 0 -0.8094 1.5243 2.7957 C 0 0 3 0 0 0 0.4823 3.7041 0.0597 C 0 0 1.1802 3.2801 -1.1069 O 0 0 0.8135 4.0165 -3.5057 O 0 0 -1.1226 2.7287 -2.3024 O 0 0 -0.2236 -0.4176 -2.1118 O 0 0 2.1313 0.0920 -1.0714 O 0 0 2.8267 -2.6492 -4.9905 O 0 0 0.9146 -3.2819 -3.3173 O 0 0 3.3321 -2.6710 -2.5067 O 0 0 -1.8983 1.6768 3.6902 O 0 0 0.6237 3.4391 3.2478 O 0 0 -4.9642 -2.4875 0.6135 H 0 0 1.1104 -0.6401 1.6572 H 0 0 -1.9167 -5.9313 0.5874 H 0 0 -0.3638 -5.1903 0.8961 H 0 0 1.3358 2.0634 1.1547 H 0 0 -1.1303 3.5800 2.2114 H 0 0 -2.3159 1.0787 1.2852 H 0 0 -0.0257 0.9591 3.3126 H 0 0 1.0681 4.5048 0.5214 H 0 0 -0.4942 4.1128 -0.2195 H 0 0 1.7694 4.1458 -3.6829 H 0 0 -0.8262 -0.4373 -2.8854 H 0 0 3.6291 -2.1297 -5.2102 H 0 0 3.1298 -2.6961 -1.5472 H 0 0 -2.2482 0.7887 3.8761 H 0 0 1.3634 2.8175 3.3563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 87 > 3.81062 > -11.55248 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4064 -3.4116 0.9590 N 0 0 2.7925 -2.8296 -0.0982 C 0 0 3.1614 -2.9230 2.2090 C 0 0 1.9344 -1.7914 -0.1071 N 0 0 2.2778 -1.8373 2.3092 C 0 0 1.7218 -1.3420 1.1399 C 0 0 1.8303 -1.1242 3.3931 N 0 0 1.0203 -0.2143 2.8941 C 0 0 0.9196 -0.2993 1.5328 N 0 0 3.7662 -3.4810 3.3195 N 0 0 2.8900 3.1155 4.8609 P 0 0 3.4484 1.8647 4.0095 O 0 0 4.8950 1.5551 3.3653 P 0 0 5.1487 2.7521 2.3136 O 0 0 4.5471 3.0049 0.8370 P 0 0 0.8026 2.6838 0.0089 C 0 0 3 0 0 0 1.0579 1.2793 -0.1736 O 0 0 0.0391 2.7849 1.3191 C 0 0 3 0 0 0 0.1280 0.5216 0.6337 C 0 0 3 0 0 0 -0.8245 1.5398 1.2638 C 0 0 3 0 0 0 2.1168 3.4505 -0.0385 C 0 0 2.9471 3.0670 1.0512 O 0 0 4.9602 4.5382 0.5305 O 0 0 5.0089 2.0162 -0.1943 O 0 0 5.9282 1.8834 4.5647 O 0 0 5.0418 0.1786 2.7857 O 0 0 2.9577 4.3598 3.8312 O 0 0 3.5954 3.3608 6.1631 O 0 0 1.3047 2.8418 5.0065 O 0 0 -1.9206 1.7554 0.3727 O 0 0 -0.7045 3.9816 1.4071 O 0 0 3.0241 -3.2583 -1.0672 H 0 0 0.4930 0.5226 3.4827 H 0 0 4.3987 -4.2612 3.2052 H 0 0 3.5854 -3.1145 4.2442 H 0 0 0.1808 3.0201 -0.8306 H 0 0 0.7168 2.7288 2.1773 H 0 0 -0.4078 -0.1679 -0.0297 H 0 0 -1.2489 1.2607 2.2313 H 0 0 1.9398 4.5280 0.0320 H 0 0 2.6353 3.2391 -0.9799 H 0 0 4.7053 5.2339 1.1732 H 0 0 5.8989 2.7680 4.9874 H 0 0 2.5043 4.2838 2.9649 H 0 0 0.9937 2.2098 5.6890 H 0 0 -2.4232 0.9242 0.3250 H 0 0 -1.2589 3.9223 2.2037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 88 > 3.86063 > -11.50247 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2792 -4.3925 0.5030 N 0 0 -2.5341 -3.2441 -0.1675 C 0 0 -1.4119 -4.3579 1.5560 C 0 0 -2.0416 -2.0111 0.0570 N 0 0 -0.8381 -3.1161 1.8711 C 0 0 -1.1946 -2.0208 1.0981 C 0 0 0.0595 -2.7478 2.8440 N 0 0 0.2517 -1.4584 2.6624 C 0 0 -0.4916 -0.9684 1.6224 N 0 0 -1.1199 -5.5044 2.2714 N 0 0 1.2491 -1.3186 -2.2104 P 0 0 0.0386 -0.2605 -2.1117 O 0 0 -0.6448 0.7552 -3.1593 P 0 0 0.5206 1.7982 -3.5482 O 0 0 1.0933 3.1248 -2.8330 P 0 0 1.0126 2.1488 0.9621 C 0 0 3 0 0 0 0.8294 0.7406 0.7318 O 0 0 0.1708 2.4505 2.1955 C 0 0 3 0 0 0 -0.5055 0.3950 1.1323 C 0 0 3 0 0 0 -0.9681 1.4456 2.1425 C 0 0 3 0 0 0 0.5578 2.9131 -0.2794 C 0 0 1.4902 2.6740 -1.3312 O 0 0 2.5315 3.3207 -3.5478 O 0 0 0.1951 4.3244 -2.9311 O 0 0 -0.8148 -0.1207 -4.5076 O 0 0 -1.9152 1.3946 -2.6795 O 0 0 0.6497 -2.5222 -3.1079 O 0 0 1.8004 -1.7719 -0.8897 O 0 0 2.3405 -0.6307 -3.1825 O 0 0 -2.1393 2.0900 1.6502 O 0 0 0.9544 2.2081 3.3632 O 0 0 -3.2287 -3.3308 -0.9960 H 0 0 0.9136 -0.8393 3.2508 H 0 0 -1.5557 -6.3796 2.0140 H 0 0 -0.4773 -5.4764 3.0514 H 0 0 2.0821 2.3117 1.1355 H 0 0 -0.1599 3.4926 2.2361 H 0 0 -1.1336 0.4147 0.2347 H 0 0 -1.2087 1.0299 3.1267 H 0 0 0.5415 3.9897 -0.0827 H 0 0 -0.4340 2.5966 -0.6137 H 0 0 3.1681 2.5747 -3.5414 H 0 0 -0.0154 -0.4984 -4.9315 H 0 0 0.2835 -2.3252 -3.9952 H 0 0 2.9460 0.0452 -2.8103 H 0 0 -2.8358 1.4144 1.5833 H 0 0 1.3515 1.3247 3.2851 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 89 > 3.87776 > -11.48534 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6413 -2.2831 3.0054 N 0 0 -2.3041 -2.0887 1.7092 C 0 0 -1.7000 -2.0603 3.9672 C 0 0 -1.1251 -1.6880 1.1980 N 0 0 -0.4316 -1.6405 3.5370 C 0 0 -0.2275 -1.4786 2.1737 C 0 0 0.7119 -1.3393 4.2370 N 0 0 1.5920 -0.9971 3.3215 C 0 0 1.0702 -1.0597 2.0545 N 0 0 -1.9984 -2.2410 5.3048 N 0 0 0.7551 3.7609 -0.9405 P 0 0 -0.7714 3.2441 -0.9274 O 0 0 -2.0292 3.5275 -1.8974 P 0 0 -1.6842 2.7691 -3.2784 O 0 0 -1.2922 1.2498 -3.6531 P 0 0 1.2576 -0.6586 -1.4065 C 0 0 3 0 0 0 0.9007 -0.1500 -0.1093 O 0 0 1.7961 -2.0594 -1.1481 C 0 0 3 0 0 0 1.8060 -0.7163 0.8505 C 0 0 3 0 0 0 2.5031 -1.9068 0.1864 C 0 0 3 0 0 0 0.0483 -0.5802 -2.3239 C 0 0 -0.2979 0.7907 -2.4689 O 0 0 -2.6514 0.4163 -3.3874 O 0 0 -0.7343 1.0855 -5.0377 O 0 0 -3.2055 2.6425 -1.2298 O 0 0 -2.3699 4.9815 -2.0509 O 0 0 1.2677 3.4543 -2.4428 O 0 0 1.6244 3.1727 0.1328 O 0 0 0.6524 5.3726 -0.9038 O 0 0 3.8680 -1.5728 -0.0523 O 0 0 0.7457 -3.0109 -1.0272 O 0 0 -3.0903 -2.2811 0.9871 H 0 0 2.6129 -0.6952 3.5132 H 0 0 -2.9272 -2.5359 5.5731 H 0 0 -1.3015 -2.0678 6.0163 H 0 0 2.0562 -0.0046 -1.7806 H 0 0 2.4543 -2.3888 -1.9579 H 0 0 2.5165 0.0725 1.1266 H 0 0 2.4795 -2.8202 0.7903 H 0 0 -0.8173 -1.0929 -1.8934 H 0 0 0.2757 -1.0075 -3.3053 H 0 0 -3.0799 0.4526 -2.5075 H 0 0 -3.0186 1.7141 -0.9770 H 0 0 0.7598 3.8153 -3.2003 H 0 0 0.4917 5.8176 -0.0446 H 0 0 4.2917 -1.4478 0.8141 H 0 0 0.1383 -2.7085 -0.3317 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 90 > 3.88511 > -11.47799 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0506 3.6424 0.4292 N 0 0 2.4207 2.9443 1.4035 C 0 0 3.0509 3.1420 -0.8404 C 0 0 1.7606 1.7740 1.3085 N 0 0 2.3884 1.9222 -1.0468 C 0 0 1.7835 1.3192 0.0460 C 0 0 2.2092 1.1621 -2.1770 N 0 0 1.5114 0.1187 -1.7812 C 0 0 1.2248 0.1681 -0.4435 N 0 0 3.6802 3.8182 -1.8686 N 0 0 5.1173 -7.4162 -2.4942 P 0 0 3.8730 -6.4865 -2.9258 O 0 0 2.3064 -6.5699 -2.5464 P 0 0 1.6431 -5.3864 -3.4205 O 0 0 1.7323 -3.7788 -3.3153 P 0 0 -0.5092 -2.8643 -0.2190 C 0 0 3 0 0 0 -0.4880 -1.4505 -0.5080 O 0 0 0.3891 -3.0643 0.9972 C 0 0 3 0 0 0 0.4865 -0.8114 0.3339 C 0 0 3 0 0 0 1.3649 -1.9120 0.9054 C 0 0 3 0 0 0 -0.1371 -3.6283 -1.4896 C 0 0 1.2281 -3.4166 -1.8235 O 0 0 3.3216 -3.4858 -3.2479 O 0 0 1.0236 -3.0447 -4.4172 O 0 0 1.8071 -7.9061 -3.3073 O 0 0 1.9972 -6.5277 -1.0796 O 0 0 6.4118 -6.7024 -3.1456 O 0 0 4.9664 -8.8629 -2.8679 O 0 0 5.2985 -7.1623 -0.9091 O 0 0 1.8576 -1.5762 2.1913 O 0 0 1.0396 -4.3187 1.0076 O 0 0 2.4528 3.3886 2.3924 H 0 0 1.1903 -0.6918 -2.4200 H 0 0 4.1427 4.6970 -1.6796 H 0 0 3.6787 3.4453 -2.8083 H 0 0 -1.5425 -3.1245 0.0380 H 0 0 -0.2050 -2.9878 1.9166 H 0 0 -0.0563 -0.2681 1.1170 H 0 0 2.2208 -2.1608 0.2678 H 0 0 -0.2971 -4.7021 -1.3526 H 0 0 -0.7597 -3.2844 -2.3226 H 0 0 3.8554 -3.9276 -2.5537 H 0 0 2.0147 -8.7802 -2.9136 H 0 0 6.5878 -5.7597 -2.9403 H 0 0 5.4179 -6.2441 -0.5858 H 0 0 2.4062 -0.7792 2.0955 H 0 0 1.6554 -4.3221 1.7601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 91 > 3.88684 > -11.47626 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.9822 0.9243 2.3342 N 0 0 4.7141 1.3514 2.1300 C 0 0 6.3482 -0.2976 1.8494 C 0 0 3.7085 0.7265 1.4882 N 0 0 5.3688 -1.0336 1.1641 C 0 0 4.1100 -0.4681 1.0259 C 0 0 5.4068 -2.2739 0.5749 N 0 0 4.1957 -2.4627 0.0953 C 0 0 3.3747 -1.3931 0.3302 N 0 0 7.6302 -0.7795 2.0363 N 0 0 -2.4036 2.6577 0.7641 P 0 0 -1.9518 1.2248 1.3538 O 0 0 -1.2075 0.8304 2.7316 P 0 0 -0.9586 -0.7536 2.5768 O 0 0 -1.9695 -2.0114 2.5593 P 0 0 0.0386 -2.4882 0.2038 C 0 0 3 0 0 0 1.2185 -2.0588 0.9019 O 0 0 0.5379 -2.8068 -1.2003 C 0 0 3 0 0 0 1.9772 -1.2657 -0.0250 C 0 0 3 0 0 0 1.5829 -1.7245 -1.4367 C 0 0 3 0 0 0 -0.6172 -3.6368 0.9583 C 0 0 -0.9907 -3.2689 2.2852 O 0 0 -2.3558 -2.1865 4.1198 O 0 0 -3.1419 -1.8914 1.6307 O 0 0 0.2721 1.4556 2.5474 O 0 0 -1.9227 1.2511 3.9808 O 0 0 -1.0045 3.3932 0.4284 O 0 0 -3.3453 3.4361 1.6344 O 0 0 -2.9865 2.2858 -0.6973 O 0 0 0.9715 -0.6361 -2.1254 O 0 0 1.1560 -4.0869 -1.2526 O 0 0 4.4777 2.3277 2.5385 H 0 0 3.8685 -3.3501 -0.4274 H 0 0 7.8970 -1.6863 1.6776 H 0 0 8.3063 -0.2209 2.5391 H 0 0 -0.6373 -1.6260 0.1593 H 0 0 -0.2776 -2.7958 -1.9299 H 0 0 1.6916 -0.2182 0.1315 H 0 0 2.4246 -2.0703 -2.0447 H 0 0 -1.5072 -3.9939 0.4307 H 0 0 0.0755 -4.4770 1.0663 H 0 0 -3.0019 -1.5661 4.5194 H 0 0 0.9015 1.4129 3.2985 H 0 0 -0.4881 3.7863 1.1639 H 0 0 -3.4215 2.9879 -1.2264 H 0 0 1.6463 0.0566 -2.2291 H 0 0 1.8068 -4.1399 -0.5331 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 92 > 3.90786 > -11.45524 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3982 -3.6048 2.6173 N 0 0 -3.9008 -2.9235 1.5585 C 0 0 -3.7171 -3.5682 3.7992 C 0 0 -2.7823 -2.1775 1.4885 N 0 0 -2.5326 -2.8157 3.8317 C 0 0 -2.1439 -2.1660 2.6689 C 0 0 -1.6294 -2.5814 4.8408 N 0 0 -0.7103 -1.8073 4.3047 C 0 0 -0.9790 -1.5232 2.9918 N 0 0 -4.1849 -4.2484 4.9079 N 0 0 3.5990 0.5954 -3.3245 P 0 0 2.1382 1.2476 -3.5267 O 0 0 1.4835 2.0743 -4.7477 P 0 0 0.0329 2.5370 -4.2151 O 0 0 -0.5203 2.9528 -2.7576 P 0 0 -0.7011 0.2200 0.0594 C 0 0 3 0 0 0 -0.9915 0.2626 1.4652 O 0 0 0.6491 -0.4716 -0.0719 C 0 0 3 0 0 0 -0.1522 -0.6974 2.1322 C 0 0 3 0 0 0 0.5900 -1.4796 1.0557 C 0 0 3 0 0 0 -0.7280 1.6301 -0.5099 C 0 0 -0.4316 1.5889 -1.8956 O 0 0 0.6530 3.8805 -2.1420 O 0 0 -1.8768 3.5964 -2.7731 O 0 0 2.3308 3.4509 -4.7798 O 0 0 1.4548 1.3417 -6.0576 O 0 0 3.7759 -0.3749 -4.6059 O 0 0 3.8069 -0.0903 -2.0056 O 0 0 4.6419 1.7936 -3.6188 O 0 0 1.8946 -1.8369 1.4781 O 0 0 0.8138 -1.0950 -1.3322 O 0 0 -4.4825 -2.9883 0.6454 H 0 0 0.1636 -1.4255 4.8151 H 0 0 -5.0426 -4.7795 4.8436 H 0 0 -3.6779 -4.2204 5.7822 H 0 0 -1.4791 -0.3752 -0.4359 H 0 0 1.4825 0.2257 0.0743 H 0 0 0.5394 -0.1398 2.7756 H 0 0 0.0709 -2.3936 0.7447 H 0 0 -0.0003 2.2691 0.0027 H 0 0 -1.7161 2.0781 -0.3570 H 0 0 1.5549 3.5057 -2.0535 H 0 0 2.3900 3.9975 -3.9682 H 0 0 3.6764 0.0044 -5.5051 H 0 0 4.8223 2.4496 -2.9124 H 0 0 1.8012 -2.4135 2.2555 H 0 0 0.0777 -1.7163 -1.4640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 93 > 3.91312 > -11.44998 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2974 -1.3022 -3.0372 N 0 0 -1.3020 -1.0569 -2.1539 C 0 0 -3.5642 -0.9107 -2.7193 C 0 0 -1.3723 -0.4574 -0.9506 N 0 0 -3.7456 -0.2718 -1.4825 C 0 0 -2.6315 -0.0852 -0.6750 C 0 0 -4.8717 0.2332 -0.8794 N 0 0 -4.4542 0.7172 0.2698 C 0 0 -3.1027 0.5529 0.4404 N 0 0 -4.6151 -1.1388 -3.5879 N 0 0 3.7069 -2.1210 -1.7580 P 0 0 4.0127 -0.6128 -2.2427 O 0 0 3.3311 0.7870 -1.8171 P 0 0 3.6987 0.9518 -0.2556 O 0 0 3.3443 2.1044 0.8156 P 0 0 -0.1041 0.8006 2.1141 C 0 0 3 0 0 0 -1.0566 1.4313 1.2384 O 0 0 -0.7541 -0.5171 2.4955 C 0 0 3 0 0 0 -2.3747 0.9865 1.6207 C 0 0 3 0 0 0 -2.2033 -0.1085 2.6741 C 0 0 3 0 0 0 1.2313 0.6337 1.4060 C 0 0 1.7738 1.9260 1.1540 O 0 0 4.1060 1.6187 2.1576 O 0 0 3.7243 3.4894 0.3762 O 0 0 4.2596 1.8924 -2.5443 O 0 0 1.8694 0.8950 -2.1391 O 0 0 2.2583 -2.4467 -2.3963 O 0 0 3.7877 -2.3381 -0.2749 O 0 0 4.7096 -3.0441 -2.6246 O 0 0 -2.3905 0.4636 3.9677 O 0 0 -0.1795 -1.0788 3.6559 O 0 0 -0.3159 -1.3873 -2.4591 H 0 0 -5.0782 1.1929 1.0143 H 0 0 -4.4432 -1.6007 -4.4704 H 0 0 -5.5531 -0.8459 -3.3506 H 0 0 0.0284 1.4532 2.9870 H 0 0 -0.6692 -1.2378 1.6736 H 0 0 -2.9031 1.8610 2.0189 H 0 0 -2.8954 -0.9511 2.5814 H 0 0 1.1048 0.1288 0.4442 H 0 0 1.9227 0.0547 2.0246 H 0 0 3.9584 0.7105 2.4959 H 0 0 5.2270 1.8792 -2.3826 H 0 0 2.1310 -2.3380 -3.3627 H 0 0 5.6461 -3.1190 -2.3433 H 0 0 -3.3197 0.7442 4.0287 H 0 0 -0.7200 -1.8475 3.9057 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 94 > 3.93551 > -11.42759 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2100 -2.8763 4.2642 N 0 0 -2.1908 -2.4609 2.9763 C 0 0 -1.1025 -2.6723 5.0338 C 0 0 -1.1984 -1.8467 2.3052 N 0 0 -0.0069 -2.0400 4.4253 C 0 0 -0.1283 -1.6654 3.0944 C 0 0 1.2315 -1.6991 4.9133 N 0 0 1.8508 -1.1287 3.9028 C 0 0 1.0676 -1.0796 2.7779 N 0 0 -1.0749 -3.0754 6.3554 N 0 0 -0.1217 4.6855 -2.2594 P 0 0 -0.6344 4.2387 -3.7210 O 0 0 -1.8759 3.3341 -4.2118 P 0 0 -1.6924 1.9275 -3.4440 O 0 0 -0.5692 0.7778 -3.5935 P 0 0 0.4242 -0.1412 -0.5157 C 0 0 3 0 0 0 0.3633 0.1400 0.8901 O 0 0 1.0698 -1.5179 -0.6293 C 0 0 3 0 0 0 1.4880 -0.5002 1.5141 C 0 0 3 0 0 0 2.0578 -1.5195 0.5230 C 0 0 3 0 0 0 -0.9649 -0.0030 -1.1184 C 0 0 -0.9636 -0.3422 -2.4966 O 0 0 -0.9501 0.0676 -4.9961 O 0 0 0.8472 1.2709 -3.5248 O 0 0 -3.1574 3.9934 -3.4799 O 0 0 -2.0096 3.2140 -5.7021 O 0 0 1.2175 5.5367 -2.5708 O 0 0 0.0837 3.5644 -1.2827 O 0 0 -1.1674 5.8149 -1.7694 O 0 0 3.3178 -1.0519 0.0481 O 0 0 0.1200 -2.5606 -0.4489 O 0 0 -3.0969 -2.6486 2.4104 H 0 0 2.8579 -0.7346 3.9251 H 0 0 -1.8853 -3.5261 6.7576 H 0 0 -0.2532 -2.9231 6.9245 H 0 0 1.0973 0.6025 -0.9594 H 0 0 1.5392 -1.6592 -1.6079 H 0 0 2.2139 0.2874 1.7513 H 0 0 2.2089 -2.5139 0.9563 H 0 0 -1.3422 1.0162 -0.9784 H 0 0 -1.6812 -0.6548 -0.6064 H 0 0 -1.8603 -0.2762 -5.1193 H 0 0 -3.1617 4.0631 -2.5019 H 0 0 1.1622 6.2976 -3.1873 H 0 0 -2.0164 5.5359 -1.3659 H 0 0 3.9245 -1.0304 0.8080 H 0 0 -0.3294 -2.4203 0.4009 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 95 > 3.95267 > -11.41043 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6484 3.3518 -1.2249 N 0 0 1.6029 2.4955 -1.1477 C 0 0 3.8989 2.8862 -0.9399 C 0 0 1.6071 1.1910 -0.8152 N 0 0 4.0119 1.5339 -0.5807 C 0 0 2.8520 0.7735 -0.5395 C 0 0 5.1030 0.7692 -0.2444 N 0 0 4.6189 -0.4304 -0.0035 C 0 0 3.2590 -0.4785 -0.1628 N 0 0 4.9984 3.7213 -1.0066 N 0 0 -5.6762 1.6118 1.3178 P 0 0 -5.3769 0.2457 0.5161 O 0 0 -4.2932 -0.9398 0.6677 P 0 0 -2.8842 -0.1680 0.8055 O 0 0 -1.9002 0.1127 2.0533 P 0 0 0.1216 -1.7172 0.2982 C 0 0 3 0 0 0 1.3545 -1.3224 0.9236 O 0 0 0.5060 -2.7588 -0.7398 C 0 0 3 0 0 0 2.4386 -1.6582 0.0380 C 0 0 3 0 0 0 1.8254 -2.2135 -1.2421 C 0 0 3 0 0 0 -0.8486 -2.2471 1.3440 C 0 0 -1.1600 -1.2920 2.3519 O 0 0 -0.7442 1.0434 1.4105 O 0 0 -2.5662 0.7293 3.2495 O 0 0 -4.5746 -1.5248 2.1484 O 0 0 -4.3479 -1.9642 -0.4278 O 0 0 -4.2962 2.4450 1.1959 O 0 0 -6.8891 2.3600 0.8478 O 0 0 -5.7117 1.1648 2.8697 O 0 0 2.6200 -3.2498 -1.7925 O 0 0 -0.4625 -2.8354 -1.7680 O 0 0 0.6329 2.9183 -1.3856 H 0 0 5.2008 -1.2941 0.2885 H 0 0 5.9241 3.3735 -0.7960 H 0 0 4.8767 4.6894 -1.2708 H 0 0 -0.3048 -0.8350 -0.1909 H 0 0 0.6312 -3.7556 -0.2997 H 0 0 3.0572 -2.4078 0.5464 H 0 0 1.6688 -1.4562 -2.0189 H 0 0 -1.7772 -2.5950 0.8822 H 0 0 -0.4018 -3.1003 1.8658 H 0 0 -0.1063 1.4876 2.0085 H 0 0 -4.1071 -2.3394 2.4310 H 0 0 -4.2771 3.3757 1.5051 H 0 0 -6.5199 0.7339 3.2204 H 0 0 3.4848 -2.8658 -2.0171 H 0 0 -0.1120 -3.4296 -2.4533 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 96 > 3.99076 > -11.37234 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5042 2.0928 -2.8978 N 0 0 2.3309 1.4505 -3.1073 C 0 0 3.9966 2.1572 -1.6274 C 0 0 1.5376 0.8322 -2.2119 N 0 0 3.2416 1.5426 -0.6169 C 0 0 2.0611 0.9123 -0.9781 C 0 0 3.4509 1.4307 0.7336 N 0 0 2.4215 0.7453 1.1855 C 0 0 1.5554 0.3877 0.1881 N 0 0 5.1901 2.8013 -1.3611 N 0 0 5.6323 -1.6810 -0.4114 P 0 0 6.0915 -3.2276 -0.3228 O 0 0 5.1916 -4.5571 -0.1399 P 0 0 4.2520 -4.5346 -1.4525 O 0 0 2.7014 -4.9315 -1.6528 P 0 0 -0.0808 -2.6135 -0.0661 C 0 0 3 0 0 0 0.3005 -1.3773 -0.6914 O 0 0 0.3149 -2.4574 1.3966 C 0 0 3 0 0 0 0.2933 -0.3267 0.3022 C 0 0 3 0 0 0 -0.0308 -1.0019 1.6435 C 0 0 3 0 0 0 0.4986 -3.7915 -0.8383 C 0 0 1.9183 -3.7542 -0.8632 O 0 0 2.4338 -4.5860 -3.2099 O 0 0 2.3451 -6.3300 -1.2422 O 0 0 6.2268 -5.7591 -0.4452 O 0 0 4.4602 -4.6615 1.1656 O 0 0 5.0135 -1.3866 1.0514 O 0 0 4.7142 -1.3796 -1.5597 O 0 0 7.0126 -0.8434 -0.4169 O 0 0 -1.4347 -0.9017 1.8874 O 0 0 1.7078 -2.6541 1.5860 O 0 0 1.9859 1.4311 -4.1355 H 0 0 2.2748 0.4907 2.2249 H 0 0 5.5510 2.8493 -0.4179 H 0 0 5.7071 3.2284 -2.1173 H 0 0 -1.1751 -2.6711 -0.1380 H 0 0 -0.2332 -3.1594 2.0327 H 0 0 -0.4854 0.3928 0.0201 H 0 0 0.4768 -0.5781 2.5114 H 0 0 0.1762 -4.7340 -0.3838 H 0 0 0.1454 -3.7595 -1.8748 H 0 0 2.7618 -5.2066 -3.8949 H 0 0 6.8737 -6.0160 0.2456 H 0 0 5.5594 -1.5737 1.8444 H 0 0 6.9772 0.1246 -0.5713 H 0 0 -1.6418 0.0419 2.0002 H 0 0 1.9025 -2.4845 2.5233 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 97 > 3.99297 > -11.37013 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2039 -1.4263 3.9333 N 0 0 -2.1526 -1.4148 2.5809 C 0 0 -1.0477 -1.2434 4.6337 C 0 0 -1.0837 -1.2425 1.7808 N 0 0 0.1278 -1.0528 3.8902 C 0 0 0.0319 -1.0640 2.5053 C 0 0 1.4278 -0.8465 4.2839 N 0 0 2.1091 -0.7346 3.1646 C 0 0 1.3085 -0.8568 2.0572 N 0 0 -1.0486 -1.2484 6.0161 N 0 0 -2.0279 3.4847 -0.8347 P 0 0 -1.2610 4.2111 -2.0518 O 0 0 -0.1621 3.7161 -3.1222 P 0 0 -0.8766 2.5337 -3.9576 O 0 0 -0.6097 0.9405 -3.9601 P 0 0 0.7671 -0.9647 -1.3885 C 0 0 3 0 0 0 0.7651 -0.2295 -0.1514 O 0 0 1.1979 -2.3752 -1.0079 C 0 0 3 0 0 0 1.7932 -0.7775 0.6895 C 0 0 3 0 0 0 2.2037 -2.1303 0.1013 C 0 0 3 0 0 0 -0.6030 -0.8573 -2.0397 C 0 0 -0.8232 0.4951 -2.4234 O 0 0 -1.9089 0.3486 -4.7193 O 0 0 0.7033 0.5371 -4.5665 O 0 0 -0.1118 4.9373 -4.1814 O 0 0 1.1716 3.3557 -2.5348 O 0 0 -2.9421 2.3665 -1.5606 O 0 0 -2.7858 4.3990 0.0825 O 0 0 -0.8787 2.6103 -0.1084 O 0 0 3.5028 -2.0130 -0.4733 O 0 0 0.1076 -3.1394 -0.5074 O 0 0 -3.1005 -1.5650 2.0755 H 0 0 3.1754 -0.5673 3.0923 H 0 0 -1.9162 -1.3906 6.5152 H 0 0 -0.1902 -1.1149 6.5334 H 0 0 1.5282 -0.4924 -2.0223 H 0 0 1.6151 -2.9095 -1.8669 H 0 0 2.6241 -0.0613 0.6896 H 0 0 2.2325 -2.9387 0.8397 H 0 0 -1.4001 -1.1160 -1.3361 H 0 0 -0.6804 -1.5121 -2.9137 H 0 0 -2.8001 0.5877 -4.3868 H 0 0 -0.9465 5.2301 -4.6051 H 0 0 -3.7881 2.6415 -1.9737 H 0 0 -0.2567 3.0585 0.5032 H 0 0 4.1239 -1.8217 0.2502 H 0 0 -0.2972 -2.6494 0.2276 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 98 > 4.03545 > -11.32765 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3038 -3.2566 6.0039 N 0 0 -0.8053 -2.7996 5.3755 C 0 0 1.4851 -3.2693 5.3212 C 0 0 -0.9291 -2.3321 4.1181 N 0 0 1.4641 -2.8024 3.9979 C 0 0 0.2531 -2.3639 3.4834 C 0 0 2.4578 -2.6864 3.0566 N 0 0 1.8649 -2.1901 1.9913 C 0 0 0.5293 -1.9733 2.1987 N 0 0 2.6446 -3.7256 5.9192 N 0 0 -2.5918 4.8916 -2.4167 P 0 0 -1.7160 3.7940 -3.2090 O 0 0 -0.1743 3.8081 -3.6839 P 0 0 0.0158 2.4335 -4.5073 O 0 0 -0.1040 0.8881 -4.0544 P 0 0 -0.1611 -0.4686 -0.8413 C 0 0 3 0 0 0 0.0274 -1.6732 -0.0848 O 0 0 -0.0676 0.6717 0.1667 C 0 0 3 0 0 0 -0.4409 -1.4420 1.2553 C 0 0 3 0 0 0 -0.6871 0.0620 1.4099 C 0 0 3 0 0 0 0.8377 -0.4317 -1.9876 C 0 0 0.7511 0.7996 -2.6862 O 0 0 -1.6417 0.7580 -3.5707 O 0 0 0.2945 -0.0934 -5.1187 O 0 0 -0.1411 4.9426 -4.8352 O 0 0 0.8186 4.0164 -2.5775 O 0 0 -3.9935 4.1328 -2.1456 O 0 0 -2.7327 6.2138 -3.1128 O 0 0 -1.9251 4.9738 -0.9475 O 0 0 -2.0913 0.3070 1.3894 O 0 0 1.2819 1.0356 0.4276 O 0 0 -1.7153 -2.8121 5.9657 H 0 0 2.3567 -1.9727 1.0530 H 0 0 2.6183 -4.0540 6.8748 H 0 0 3.5188 -3.7334 5.4113 H 0 0 -1.1815 -0.5010 -1.2430 H 0 0 -0.5924 1.5637 -0.1902 H 0 0 -1.3592 -2.0280 1.3811 H 0 0 -0.2846 0.4796 2.3388 H 0 0 0.6675 -1.2747 -2.6672 H 0 0 1.8628 -0.5470 -1.6189 H 0 0 -1.9779 1.3796 -2.8904 H 0 0 -0.7636 4.8701 -5.5897 H 0 0 -3.9817 3.2678 -1.6833 H 0 0 -1.1023 5.4945 -0.8292 H 0 0 -2.4714 -0.1191 2.1768 H 0 0 1.7678 0.2412 0.7020 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 99 > 4.11749 > -11.24561 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8509 -3.4218 2.9942 N 0 0 0.7001 -2.9423 2.4657 C 0 0 3.0059 -2.7243 2.7911 C 0 0 0.5096 -1.8279 1.7333 N 0 0 2.9158 -1.5441 2.0373 C 0 0 1.6687 -1.1750 1.5557 C 0 0 3.8677 -0.6279 1.6621 N 0 0 3.2142 0.2810 0.9699 C 0 0 1.8798 -0.0062 0.8719 N 0 0 4.2055 -3.1710 3.3121 N 0 0 6.8385 7.5585 0.9907 P 0 0 5.4322 6.8405 1.3195 O 0 0 4.0178 6.8353 0.5430 P 0 0 4.2800 5.9740 -0.7960 O 0 0 4.7503 4.4454 -1.0153 P 0 0 1.1284 2.8929 -0.7432 C 0 0 3 0 0 0 1.4408 1.4961 -0.8997 O 0 0 0.9227 3.0778 0.7510 C 0 0 3 0 0 0 0.8506 0.7733 0.2035 C 0 0 3 0 0 0 0.1875 1.8032 1.1173 C 0 0 3 0 0 0 2.2264 3.7507 -1.3593 C 0 0 3.4560 3.5384 -0.6776 O 0 0 4.9265 4.3311 -2.6190 O 0 0 5.9809 4.0656 -0.2426 O 0 0 3.0965 5.8682 1.4534 O 0 0 3.4330 8.1966 0.3025 O 0 0 7.1742 7.1002 -0.5230 O 0 0 7.9358 7.2707 1.9737 O 0 0 6.4819 9.1264 0.8336 O 0 0 -1.1902 1.9153 0.7643 O 0 0 0.1963 4.2515 1.0450 O 0 0 -0.1864 -3.5367 2.6591 H 0 0 3.6605 1.1585 0.5250 H 0 0 4.2293 -4.0265 3.8499 H 0 0 5.0595 -2.6517 3.1600 H 0 0 0.1973 3.0898 -1.2904 H 0 0 1.8814 3.1109 1.2807 H 0 0 0.1315 0.0651 -0.2239 H 0 0 0.2386 1.5753 2.1865 H 0 0 1.9576 4.8099 -1.3030 H 0 0 2.3668 3.4704 -2.4078 H 0 0 4.1900 4.6076 -3.2044 H 0 0 3.4210 4.9672 1.6648 H 0 0 6.5129 7.2691 -1.2274 H 0 0 6.3703 9.6703 1.6421 H 0 0 -1.6127 1.0644 0.9725 H 0 0 -0.0034 4.2404 1.9965 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 100 > 4.13646 > -11.22664 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6575 -4.0370 -0.8664 N 0 0 -1.7348 -3.3700 -0.1351 C 0 0 -3.6210 -3.3206 -1.5132 C 0 0 -1.6164 -2.0437 0.0618 N 0 0 -3.5855 -1.9245 -1.3719 C 0 0 -2.5794 -1.3741 -0.5895 C 0 0 -4.3963 -0.9401 -1.8825 N 0 0 -3.8956 0.1856 -1.4224 C 0 0 -2.7910 -0.0225 -0.6354 N 0 0 -4.5861 -3.9558 -2.2717 N 0 0 2.4279 2.1270 -2.0916 P 0 0 3.5021 2.3463 -0.9071 O 0 0 4.8474 1.5481 -0.5096 P 0 0 4.3612 0.0323 -0.2400 O 0 0 3.4399 -0.5773 0.9387 P 0 0 -0.1686 0.8761 1.3927 C 0 0 3 0 0 0 -0.6435 0.6928 0.0458 O 0 0 -1.3897 0.6471 2.2642 C 0 0 3 0 0 0 -2.0424 1.0413 0.0124 C 0 0 3 0 0 0 -2.4819 1.3145 1.4510 C 0 0 3 0 0 0 0.9713 -0.0892 1.6769 C 0 0 2.0665 0.2660 0.8432 O 0 0 3.0438 -2.0405 0.3754 O 0 0 4.0881 -0.5824 2.2927 O 0 0 5.6622 1.4425 -1.9018 O 0 0 5.6247 2.1620 0.6183 O 0 0 1.2997 3.2436 -1.7881 O 0 0 1.9050 0.7254 -2.2138 O 0 0 3.1633 2.6836 -3.4178 O 0 0 -2.4638 2.7232 1.6780 O 0 0 -1.2329 1.1960 3.5551 O 0 0 -0.9920 -3.9880 0.3576 H 0 0 -4.2868 1.1743 -1.6214 H 0 0 -4.5794 -4.9639 -2.3469 H 0 0 -5.3007 -3.4229 -2.7487 H 0 0 0.2003 1.9069 1.4758 H 0 0 -1.5979 -0.4251 2.3589 H 0 0 -2.1347 1.9305 -0.6227 H 0 0 -3.4823 0.9511 1.7054 H 0 0 0.6843 -1.1195 1.4467 H 0 0 1.2864 -0.0258 2.7231 H 0 0 2.6279 -2.1085 -0.5104 H 0 0 5.2182 1.0466 -2.6816 H 0 0 1.5739 4.1809 -1.6969 H 0 0 2.7306 2.5581 -4.2890 H 0 0 -3.1518 3.1165 1.1142 H 0 0 -2.0875 1.1153 4.0117 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 101 > 4.14378 > -11.21932 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4958 4.9527 1.6511 N 0 0 0.7637 4.4567 1.6816 C 0 0 -1.3746 4.4521 0.7353 C 0 0 1.3100 3.4977 0.9098 N 0 0 -0.9019 3.4461 -0.1210 C 0 0 0.4138 3.0343 0.0243 C 0 0 -1.5159 2.7441 -1.1277 N 0 0 -0.5972 1.9157 -1.5785 C 0 0 0.5910 2.0475 -0.9138 N 0 0 -2.6722 4.9232 0.6670 N 0 0 -1.6448 -0.0503 2.1451 P 0 0 -1.3467 -1.5224 2.7308 O 0 0 -2.1015 -2.9290 2.4909 P 0 0 -1.5495 -3.4305 1.0597 O 0 0 -0.0702 -3.6396 0.4491 P 0 0 2.3765 -0.9036 -0.6081 C 0 0 3 0 0 0 1.9040 0.3300 -0.0432 O 0 0 1.8223 -0.9162 -2.0274 C 0 0 3 0 0 0 1.8201 1.3017 -1.1077 C 0 0 3 0 0 0 1.9849 0.5386 -2.4309 C 0 0 3 0 0 0 2.0269 -2.0771 0.2974 C 0 0 0.6274 -2.1820 0.5201 O 0 0 0.6970 -4.4993 1.5848 O 0 0 -0.0553 -4.2720 -0.9131 O 0 0 -1.3840 -3.9155 3.5518 O 0 0 -3.5956 -2.8649 2.6120 O 0 0 -0.2815 0.7759 2.4018 O 0 0 -2.8716 0.6029 2.7136 O 0 0 -1.6889 -0.2385 0.5423 O 0 0 3.3144 0.7288 -2.9158 O 0 0 0.4469 -1.2654 -2.0417 O 0 0 1.4190 4.8909 2.4290 H 0 0 -0.7562 1.2021 -2.3742 H 0 0 -3.3218 4.5492 -0.0115 H 0 0 -2.9752 5.6477 1.3034 H 0 0 3.4715 -0.8281 -0.6515 H 0 0 2.3721 -1.6181 -2.6623 H 0 0 2.6430 2.0141 -0.9703 H 0 0 1.3025 0.8538 -3.2244 H 0 0 2.4142 -3.0069 -0.1332 H 0 0 2.4897 -1.9355 1.2795 H 0 0 0.7234 -4.1546 2.5026 H 0 0 -1.7499 -4.8160 3.6833 H 0 0 0.5609 0.4247 2.0421 H 0 0 -0.9193 -0.6456 0.0905 H 0 0 3.4107 1.6713 -3.1356 H 0 0 0.1416 -1.2116 -2.9634 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 102 > 4.15303 > -11.21007 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0698 -3.9812 1.9509 N 0 0 -2.8177 -3.2374 0.8478 C 0 0 -2.4282 -3.6677 3.1136 C 0 0 -1.9897 -2.1835 0.7139 N 0 0 -1.5399 -2.5818 3.0808 C 0 0 -1.3786 -1.9114 1.8775 C 0 0 -0.7562 -2.0157 4.0566 N 0 0 -0.1336 -1.0204 3.4615 C 0 0 -0.4710 -0.9184 2.1391 N 0 0 -2.6539 -4.3959 4.2664 N 0 0 2.5736 5.0511 8.4284 P 0 0 1.6536 4.7410 7.1399 O 0 0 1.9177 4.9900 5.5673 P 0 0 3.0477 3.9124 5.1608 O 0 0 3.0499 2.2981 5.1829 P 0 0 1.3984 1.8845 1.6183 C 0 0 3 0 0 0 1.3530 0.4491 1.5187 O 0 0 -0.0194 2.2887 1.9897 C 0 0 3 0 0 0 0.0037 0.0617 1.1765 C 0 0 3 0 0 0 -0.8417 1.3347 1.1445 C 0 0 3 0 0 0 2.4764 2.3109 2.6064 C 0 0 2.1606 1.8436 3.9118 O 0 0 4.5690 1.9172 4.7790 O 0 0 2.6021 1.7017 6.4866 O 0 0 0.5733 4.4282 4.8674 O 0 0 2.2540 6.4086 5.2107 O 0 0 1.7687 4.3549 9.6456 O 0 0 2.8840 6.5030 8.6489 O 0 0 3.8737 4.1081 8.2556 O 0 0 -0.9103 1.8098 -0.1991 O 0 0 -0.2895 3.6491 1.7271 O 0 0 -3.3556 -3.5315 -0.0470 H 0 0 0.5642 -0.3502 3.9426 H 0 0 -3.3016 -5.1718 4.2486 H 0 0 -2.1772 -4.1616 5.1265 H 0 0 1.6700 2.2781 0.6302 H 0 0 -0.2206 2.0935 3.0488 H 0 0 0.0505 -0.4352 0.2008 H 0 0 -1.8672 1.2199 1.5086 H 0 0 2.5647 3.4014 2.6227 H 0 0 3.4371 1.8765 2.3132 H 0 0 4.9619 2.3032 3.9678 H 0 0 0.2840 3.5118 5.0633 H 0 0 1.5377 3.4041 9.5770 H 0 0 4.5882 4.3930 7.6471 H 0 0 -1.4078 1.1516 -0.7141 H 0 0 -0.1675 3.7998 0.7743 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 103 > 4.16133 > -11.20177 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4180 -4.0613 0.8388 N 0 0 1.1606 -2.9311 0.8931 C 0 0 -0.9248 -3.9739 1.0640 C 0 0 0.7573 -1.6712 1.1434 N 0 0 -1.4456 -2.7016 1.3466 C 0 0 -0.5650 -1.6295 1.3704 C 0 0 -2.7249 -2.2824 1.6216 N 0 0 -2.6249 -0.9853 1.8176 C 0 0 -1.3356 -0.5411 1.6826 N 0 0 -1.7248 -5.1001 1.0174 N 0 0 -2.0292 0.0867 -3.2025 P 0 0 -0.5979 -0.3392 -3.8133 O 0 0 0.7836 -0.7821 -3.1054 P 0 0 1.1445 0.4284 -2.0977 O 0 0 1.6893 1.9157 -2.4256 P 0 0 0.8768 1.8558 0.7388 C 0 0 3 0 0 0 -0.4421 1.3132 0.5700 O 0 0 1.0129 2.1580 2.2246 C 0 0 3 0 0 0 -0.9084 0.8360 1.8439 C 0 0 3 0 0 0 0.2133 1.0407 2.8581 C 0 0 3 0 0 0 1.0456 3.1054 -0.1155 C 0 0 0.7914 2.8819 -1.4946 O 0 0 3.1647 1.9417 -1.7652 O 0 0 1.6526 2.2804 -3.8820 O 0 0 0.3317 -1.9832 -2.1249 O 0 0 1.8822 -1.1475 -4.0608 O 0 0 -1.7664 1.5472 -2.5631 O 0 0 -2.6322 -0.9012 -2.2463 O 0 0 -2.9462 0.4100 -4.4926 O 0 0 -0.2997 1.4462 4.1173 O 0 0 2.3647 2.1541 2.6450 O 0 0 2.2212 -3.0585 0.7046 H 0 0 -3.4457 -0.3236 2.0587 H 0 0 -1.3105 -5.9992 0.8132 H 0 0 -2.7192 -5.0340 1.1867 H 0 0 1.5926 1.0889 0.4231 H 0 0 0.5824 3.1319 2.4863 H 0 0 -1.7941 1.4258 2.1102 H 0 0 0.8343 0.1554 3.0264 H 0 0 2.0476 3.5307 0.0006 H 0 0 0.3268 3.8699 0.1994 H 0 0 3.9086 1.5271 -2.2517 H 0 0 -0.4034 -1.8273 -1.4952 H 0 0 -1.3898 2.2525 -3.1312 H 0 0 -3.3541 -0.3346 -4.9837 H 0 0 -0.8724 0.7303 4.4415 H 0 0 2.7520 1.2918 2.4174 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 104 > 4.1653 > -11.1978 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5658 2.8228 -1.5620 N 0 0 -0.9889 1.6286 -1.8291 C 0 0 -1.0926 3.5578 -0.5152 C 0 0 0.0293 1.0249 -1.1885 N 0 0 -0.0283 3.0135 0.2206 C 0 0 0.4663 1.7757 -0.1669 C 0 0 0.6579 3.4898 1.3107 N 0 0 1.5516 2.5641 1.5815 C 0 0 1.4783 1.5032 0.7141 N 0 0 -1.6501 4.7831 -0.2011 N 0 0 -2.8481 0.4231 1.7735 P 0 0 -2.8226 -0.3125 0.3377 O 0 0 -2.5015 -1.8360 -0.0852 P 0 0 -1.1297 -2.1925 0.6831 O 0 0 -0.2393 -3.5372 0.7354 P 0 0 2.1656 -1.6403 -0.4617 C 0 0 3 0 0 0 1.5468 -0.8410 0.5628 O 0 0 2.9691 -0.6545 -1.2946 C 0 0 3 0 0 0 2.3429 0.3394 0.7747 C 0 0 3 0 0 0 3.4896 0.2903 -0.2340 C 0 0 3 0 0 0 1.0991 -2.3678 -1.2707 C 0 0 0.6270 -3.5476 -0.6279 O 0 0 0.8452 -3.2224 1.8938 O 0 0 -1.0290 -4.7905 0.9819 O 0 0 -3.6146 -2.6979 0.7102 O 0 0 -2.4786 -2.0768 -1.5664 O 0 0 -4.0812 -0.2581 2.5640 O 0 0 -1.5415 0.3925 2.5115 O 0 0 -3.3948 1.9040 1.4290 O 0 0 3.8367 1.5457 -0.7833 O 0 0 4.0222 -1.3094 -1.9778 O 0 0 -1.4050 1.0852 -2.6705 H 0 0 2.2746 2.6065 2.3848 H 0 0 -1.2988 5.3254 0.5765 H 0 0 -2.4180 5.1394 -0.7534 H 0 0 2.8204 -2.3703 0.0309 H 0 0 2.3531 -0.1288 -2.0324 H 0 0 2.7373 0.2855 1.7962 H 0 0 4.3892 -0.1323 0.2312 H 0 0 1.5169 -2.6950 -2.2282 H 0 0 0.2457 -1.7202 -1.4861 H 0 0 1.3901 -3.9591 2.2435 H 0 0 -3.6899 -2.5916 1.6825 H 0 0 -4.2244 -0.0294 3.5068 H 0 0 -4.2406 1.9955 0.9411 H 0 0 4.1327 2.1131 -0.0512 H 0 0 4.5682 -0.6226 -2.3973 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 105 > 4.20078 > -11.16232 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1662 -4.8350 1.3915 N 0 0 -2.4756 -4.2859 0.3645 C 0 0 -3.1809 -4.1857 2.5915 C 0 0 -1.7641 -3.1425 0.3434 N 0 0 -2.4665 -2.9803 2.6753 C 0 0 -1.8014 -2.5382 1.5417 C 0 0 -2.2876 -2.0971 3.7106 N 0 0 -1.5346 -1.1362 3.2171 C 0 0 -1.1953 -1.3621 1.9112 N 0 0 -3.8745 -4.7046 3.6687 N 0 0 -0.6391 3.8656 -2.4417 P 0 0 0.4589 2.8250 -2.9985 O 0 0 0.3152 1.5224 -3.9392 P 0 0 1.7967 0.8817 -3.9821 O 0 0 2.8713 0.6158 -2.8063 P 0 0 1.8958 -0.5351 0.6057 C 0 0 3 0 0 0 0.6877 -1.3113 0.5226 O 0 0 1.4419 0.9089 0.7513 C 0 0 3 0 0 0 -0.4076 -0.5200 1.0299 C 0 0 3 0 0 0 0.2177 0.7394 1.6267 C 0 0 3 0 0 0 2.7771 -0.8121 -0.6047 C 0 0 2.1177 -0.3898 -1.7915 O 0 0 3.9814 -0.3177 -3.5208 O 0 0 3.4199 1.8649 -2.1784 O 0 0 -0.5237 0.4825 -3.0281 O 0 0 -0.2856 1.7871 -5.2888 O 0 0 -1.5347 2.9821 -1.4262 O 0 0 -1.4305 4.5776 -3.4999 O 0 0 0.1852 4.8429 -1.4544 O 0 0 -0.6406 1.8591 1.5103 O 0 0 2.4303 1.7195 1.3579 O 0 0 -2.4997 -4.8437 -0.5652 H 0 0 -1.2183 -0.2638 3.7707 H 0 0 -4.3768 -5.5761 3.5671 H 0 0 -3.8843 -4.2244 4.5582 H 0 0 2.4336 -0.8653 1.5033 H 0 0 1.1659 1.3694 -0.2038 H 0 0 -1.0627 -0.2667 0.1860 H 0 0 0.5157 0.6330 2.6757 H 0 0 2.9600 -1.8866 -0.7037 H 0 0 3.7422 -0.3043 -0.5013 H 0 0 3.6896 -1.1420 -3.9649 H 0 0 -0.1861 0.2557 -2.1355 H 0 0 -1.0889 2.5019 -0.6965 H 0 0 0.7134 5.5727 -1.8427 H 0 0 -1.4466 1.6643 2.0180 H 0 0 2.6677 1.3230 2.2133 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 106 > 4.23159 > -11.13151 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7426 1.1154 -3.3332 N 0 0 -1.6680 1.2275 -2.5181 C 0 0 -3.9170 0.6619 -2.8083 C 0 0 -1.5744 0.9464 -1.2048 N 0 0 -3.9250 0.3397 -1.4420 C 0 0 -2.7470 0.5052 -0.7260 C 0 0 -4.9244 -0.1347 -0.6277 N 0 0 -4.3682 -0.2566 0.5578 C 0 0 -3.0496 0.1216 0.5526 N 0 0 -5.0430 0.5304 -3.5998 N 0 0 2.6352 -1.8198 -2.0294 P 0 0 3.8434 -0.7794 -1.7828 O 0 0 4.2793 0.0750 -0.4852 P 0 0 2.9407 0.8413 -0.0205 O 0 0 2.2017 2.1580 -0.5879 P 0 0 -0.1012 1.0409 2.1203 C 0 0 3 0 0 0 -1.4692 1.3417 1.7976 O 0 0 0.1562 -0.3127 1.4812 C 0 0 3 0 0 0 -2.1859 0.0915 1.7159 C 0 0 3 0 0 0 -1.1459 -1.0322 1.7710 C 0 0 3 0 0 0 0.8167 2.1677 1.6630 C 0 0 0.8200 2.2652 0.2442 O 0 0 3.1053 3.3772 -0.0280 O 0 0 2.0210 2.1713 -2.0786 O 0 0 4.4811 -1.0491 0.6596 O 0 0 5.4708 0.9642 -0.6920 O 0 0 1.3210 -0.8839 -2.1199 O 0 0 2.5317 -2.9253 -1.0193 O 0 0 2.8324 -2.3243 -3.5514 O 0 0 -1.3931 -2.0745 0.8466 O 0 0 1.2638 -0.9571 2.0809 O 0 0 -0.7616 1.5930 -2.9881 H 0 0 -4.8664 -0.6112 1.4500 H 0 0 -4.9953 0.7724 -4.5801 H 0 0 -5.9128 0.1951 -3.2085 H 0 0 -0.0291 0.9706 3.2140 H 0 0 0.3324 -0.2492 0.4035 H 0 0 -2.8334 0.0392 2.5996 H 0 0 -1.1262 -1.4755 2.7742 H 0 0 1.8313 2.0026 2.0394 H 0 0 0.4587 3.1270 2.0495 H 0 0 3.2943 3.4344 0.9325 H 0 0 3.7430 -1.6649 0.8546 H 0 0 1.3075 -0.1473 -2.7675 H 0 0 3.4982 -3.0201 -3.7375 H 0 0 -0.6446 -2.6932 0.8940 H 0 0 1.3224 -1.8505 1.7018 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 107 > 4.2606 > -11.1025 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0133 2.8597 -2.9261 N 0 0 2.0190 3.0753 -2.0327 C 0 0 3.4810 1.5886 -3.0914 C 0 0 1.3879 2.1849 -1.2434 N 0 0 2.8880 0.5827 -2.3128 C 0 0 1.8755 0.9497 -1.4388 C 0 0 3.1239 -0.7680 -2.2364 N 0 0 2.2758 -1.2131 -1.3338 C 0 0 1.4946 -0.2131 -0.8202 N 0 0 4.4964 1.3185 -3.9896 N 0 0 5.7586 -2.8923 0.5315 P 0 0 4.5357 -3.9399 0.6074 O 0 0 3.9172 -4.7605 1.8517 P 0 0 2.6536 -5.5431 1.2247 O 0 0 1.2499 -5.9979 1.8828 P 0 0 -0.0247 -2.3763 1.2272 C 0 0 3 0 0 0 -0.2143 -1.5877 0.0383 O 0 0 1.1625 -1.7636 1.9569 C 0 0 3 0 0 0 0.4690 -0.3280 0.2041 C 0 0 3 0 0 0 0.9779 -0.2963 1.6425 C 0 0 3 0 0 0 0.1706 -3.8363 0.8444 C 0 0 0.4071 -4.6209 2.0043 O 0 0 0.5218 -6.8037 0.6841 O 0 0 1.3870 -6.7721 3.1611 O 0 0 4.9979 -5.9347 2.1083 O 0 0 3.6086 -3.9278 3.0614 O 0 0 5.2104 -1.5575 1.2582 O 0 0 7.0508 -3.4092 1.0956 O 0 0 5.8472 -2.4696 -1.0250 O 0 0 2.1682 0.4480 1.8048 O 0 0 1.1065 -1.9913 3.3522 O 0 0 1.6875 4.1041 -1.9419 H 0 0 2.1954 -2.2429 -1.0173 H 0 0 4.8421 0.3760 -4.1090 H 0 0 4.8977 2.0714 -4.5319 H 0 0 -0.9280 -2.2890 1.8450 H 0 0 2.1254 -2.1238 1.5796 H 0 0 -0.2580 0.4719 0.0255 H 0 0 0.2156 0.1386 2.3013 H 0 0 0.9980 -3.9382 0.1348 H 0 0 -0.7246 -4.2151 0.3391 H 0 0 -0.3097 -7.2871 0.8758 H 0 0 5.2513 -6.5174 1.3611 H 0 0 4.3816 -1.1455 0.9337 H 0 0 5.0505 -2.1060 -1.4661 H 0 0 2.4686 0.3217 2.7210 H 0 0 1.1484 -2.9528 3.4921 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 108 > 4.27667 > -11.08643 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6254 3.0373 2.9745 N 0 0 0.4428 2.2267 3.1599 C 0 0 -0.9837 3.3661 1.7002 C 0 0 1.2416 1.6614 2.2347 N 0 0 -0.2085 2.8318 0.6596 C 0 0 0.8518 2.0040 0.9966 C 0 0 -0.2958 2.9703 -0.7030 N 0 0 0.6868 2.2394 -1.1857 C 0 0 1.3932 1.6023 -0.2004 N 0 0 -2.0680 4.1885 1.4587 N 0 0 -4.2745 0.4428 1.0648 P 0 0 -3.4120 -0.9120 0.8954 O 0 0 -1.8229 -1.1627 1.0273 P 0 0 -1.6064 -2.6989 0.5853 O 0 0 -0.4100 -3.7422 0.8809 P 0 0 2.7243 -1.6352 -0.1954 C 0 0 3 0 0 0 2.3228 -0.4336 0.4939 O 0 0 3.4601 -1.1655 -1.4421 C 0 0 3 0 0 0 2.5298 0.7107 -0.3585 C 0 0 3 0 0 0 2.7782 0.1498 -1.7553 C 0 0 3 0 0 0 1.4824 -2.4896 -0.4404 C 0 0 0.9549 -2.8794 0.8239 O 0 0 -0.5771 -4.0482 2.4612 O 0 0 -0.4272 -4.9707 0.0177 O 0 0 -1.2170 -0.3309 -0.2168 O 0 0 -1.2458 -0.8032 2.3651 O 0 0 -3.8540 1.3303 -0.2195 O 0 0 -4.1326 1.1422 2.3843 O 0 0 -5.7804 -0.0232 0.7060 O 0 0 3.6413 0.9806 -2.5124 O 0 0 3.4113 -2.0766 -2.5216 O 0 0 0.6848 2.0011 4.1929 H 0 0 0.9152 2.1371 -2.2373 H 0 0 -2.6037 4.5503 2.2358 H 0 0 -2.3331 4.4286 0.5131 H 0 0 3.4037 -2.1800 0.4702 H 0 0 4.5178 -0.9910 -1.2095 H 0 0 3.4029 1.2625 0.0121 H 0 0 1.8600 -0.0182 -2.3294 H 0 0 0.7147 -1.9320 -0.9835 H 0 0 1.7337 -3.3958 -0.9997 H 0 0 -0.5846 -3.2950 3.0895 H 0 0 -1.5589 -0.5085 -1.1186 H 0 0 -2.9977 1.8085 -0.2046 H 0 0 -6.3009 -0.5036 1.3843 H 0 0 3.2179 1.8513 -2.5957 H 0 0 2.4980 -2.1175 -2.8513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 109 > 4.28386 > -11.07924 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0002 0.3164 4.5425 N 0 0 -1.5878 1.1640 3.5707 C 0 0 -1.5807 -0.9814 4.5015 C 0 0 -0.7843 0.9125 2.5198 N 0 0 -0.7402 -1.3482 3.4385 C 0 0 -0.3928 -0.3713 2.5174 C 0 0 -0.1623 -2.5491 3.1069 N 0 0 0.5200 -2.3093 2.0071 C 0 0 0.4257 -1.0013 1.6155 N 0 0 -1.9745 -1.8847 5.4712 N 0 0 -0.1159 3.7573 -0.3827 P 0 0 -1.1414 2.5256 -0.5587 O 0 0 -1.8963 1.9496 -1.8634 P 0 0 -0.7104 1.5713 -2.8882 O 0 0 -0.6119 0.5300 -4.1167 P 0 0 1.1429 -0.7945 -1.8153 C 0 0 3 0 0 0 0.2462 -0.7479 -0.6939 O 0 0 2.4206 -1.3950 -1.2424 C 0 0 3 0 0 0 1.0320 -0.3860 0.4532 C 0 0 3 0 0 0 2.4847 -0.7789 0.1475 C 0 0 3 0 0 0 0.4981 -1.5710 -2.9552 C 0 0 -0.6853 -0.9316 -3.4303 O 0 0 -2.0477 0.6720 -4.8477 O 0 0 0.5627 0.7493 -5.0263 O 0 0 -2.4584 0.5193 -1.3623 O 0 0 -2.9447 2.8605 -2.4327 O 0 0 0.2310 3.7412 1.1963 O 0 0 -0.6197 5.0781 -0.8865 O 0 0 1.2580 3.2556 -1.0692 O 0 0 3.2824 0.4018 0.0905 O 0 0 2.3263 -2.8102 -1.1361 O 0 0 -1.9541 2.1818 3.6510 H 0 0 1.0975 -3.0448 1.4658 H 0 0 -2.5799 -1.5815 6.2219 H 0 0 -1.6620 -2.8457 5.4371 H 0 0 1.3314 0.2428 -2.1148 H 0 0 3.2893 -1.1610 -1.8651 H 0 0 0.9483 0.6999 0.5766 H 0 0 2.9331 -1.4454 0.8906 H 0 0 0.1884 -2.5663 -2.6218 H 0 0 1.1933 -1.6915 -3.7920 H 0 0 -2.8644 0.5452 -4.3195 H 0 0 -1.8315 -0.1254 -0.9705 H 0 0 0.5685 2.9134 1.5999 H 0 0 1.3370 3.2831 -2.0466 H 0 0 3.2729 0.8014 0.9772 H 0 0 1.4869 -3.0271 -0.6974 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 110 > 4.30137 > -11.06173 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3933 -1.1549 -0.0582 N 0 0 4.7364 -2.2108 -0.5941 C 0 0 4.6656 -0.1002 0.4108 C 0 0 3.4096 -2.3909 -0.7424 N 0 0 3.2691 -0.1882 0.3025 C 0 0 2.7329 -1.3337 -0.2675 C 0 0 2.2708 0.6832 0.6652 N 0 0 1.1520 0.0830 0.3198 C 0 0 1.3767 -1.1461 -0.2396 N 0 0 5.2898 1.0015 0.9648 N 0 0 -0.9721 3.6894 -0.1712 P 0 0 -2.0163 3.7639 1.0559 O 0 0 -2.4433 2.6951 2.1861 P 0 0 -2.8772 1.3738 1.3674 O 0 0 -3.2907 -0.1014 1.8774 P 0 0 -1.9637 -2.1915 -0.7255 C 0 0 3 0 0 0 -0.7868 -2.0335 0.0997 O 0 0 -1.4596 -2.4668 -2.1439 C 0 0 3 0 0 0 0.3820 -2.0723 -0.7381 C 0 0 3 0 0 0 -0.0885 -1.8254 -2.1673 C 0 0 3 0 0 0 -2.7826 -0.9064 -0.6126 C 0 0 -3.6080 -0.9632 0.5482 O 0 0 -1.9107 -0.7232 2.4432 O 0 0 -4.4080 -0.1109 2.8816 O 0 0 -1.0412 2.2815 2.8761 O 0 0 -3.4795 3.1972 3.1494 O 0 0 0.4811 3.5910 0.5267 O 0 0 -1.2602 2.6073 -1.1702 O 0 0 -0.9973 5.1873 -0.7780 O 0 0 -0.2252 -0.4358 -2.4365 O 0 0 -1.3223 -3.8775 -2.3043 O 0 0 5.3647 -3.0196 -0.9514 H 0 0 0.1604 0.4939 0.4450 H 0 0 6.2984 1.0268 1.0252 H 0 0 4.7480 1.7817 1.3112 H 0 0 -2.5280 -3.0406 -0.3233 H 0 0 -2.1454 -2.1006 -2.9138 H 0 0 0.7897 -3.0859 -0.6389 H 0 0 0.6040 -2.2573 -2.8967 H 0 0 -3.4628 -0.8069 -1.4638 H 0 0 -2.1449 -0.0200 -0.5740 H 0 0 -1.1307 -0.7752 1.8527 H 0 0 -0.3100 1.9558 2.3099 H 0 0 1.2672 3.4236 -0.0355 H 0 0 -0.8203 5.9439 -0.1794 H 0 0 -0.5841 -0.3471 -3.3359 H 0 0 -0.9575 -4.0348 -3.1919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 111 > 4.35309 > -11.01001 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1390 4.6033 1.8506 N 0 0 0.6504 3.9516 0.7692 C 0 0 1.9942 3.9417 2.6828 C 0 0 0.8868 2.6872 0.3706 N 0 0 2.3096 2.6149 2.3526 C 0 0 1.7299 2.0734 1.2161 C 0 0 3.1210 1.6914 2.9631 N 0 0 3.0337 0.6098 2.2169 C 0 0 2.1898 0.7806 1.1545 N 0 0 2.5184 4.5638 3.8000 N 0 0 -1.9582 1.5594 2.7828 P 0 0 -3.3530 1.0706 3.4269 O 0 0 -3.9845 -0.3830 3.7279 P 0 0 -3.9277 -1.1474 2.3078 O 0 0 -2.9337 -2.2429 1.6632 P 0 0 0.1214 -1.7992 0.1082 C 0 0 3 0 0 0 0.4036 -0.3905 0.2236 O 0 0 1.3948 -2.4167 -0.4541 C 0 0 3 0 0 0 1.8251 -0.1762 0.1278 C 0 0 3 0 0 0 2.4731 -1.5571 0.1750 C 0 0 3 0 0 0 -0.3060 -2.3189 1.4807 C 0 0 -1.4662 -1.6163 1.9123 O 0 0 -3.0043 -3.4756 2.7083 O 0 0 -3.2411 -2.6098 0.2409 O 0 0 -2.8510 -1.1131 4.6202 O 0 0 -5.3473 -0.3543 4.3562 O 0 0 -2.0615 3.1710 2.8478 O 0 0 -0.7261 0.9785 3.4107 O 0 0 -2.1363 1.2457 1.2071 O 0 0 3.6637 -1.6021 -0.5910 O 0 0 1.5473 -3.7910 -0.1625 O 0 0 -0.0242 4.5252 0.1429 H 0 0 3.5631 -0.3115 2.4142 H 0 0 3.1526 4.0720 4.4149 H 0 0 2.2646 5.5207 4.0042 H 0 0 -0.7090 -1.9111 -0.5965 H 0 0 1.4191 -2.3065 -1.5452 H 0 0 2.0299 0.3132 -0.8334 H 0 0 2.6993 -1.9127 1.1850 H 0 0 -0.5139 -3.3933 1.4568 H 0 0 0.4678 -2.1332 2.2320 H 0 0 -3.7809 -4.0740 2.6817 H 0 0 -2.7902 -0.8998 5.5755 H 0 0 -1.8835 3.6231 3.6997 H 0 0 -1.3683 1.3708 0.6098 H 0 0 4.2861 -0.9663 -0.1989 H 0 0 1.7010 -3.8905 0.7919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 112 > 4.38263 > -10.98047 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0824 -0.2161 -0.0852 N 0 0 5.2811 -0.3319 1.0003 C 0 0 5.5271 -0.3444 -1.3249 C 0 0 3.9552 -0.5648 1.0484 N 0 0 4.1467 -0.5918 -1.3857 C 0 0 3.4505 -0.6836 -0.1895 C 0 0 3.2993 -0.7735 -2.4522 N 0 0 2.1126 -0.9681 -1.9178 C 0 0 2.1500 -0.9172 -0.5500 N 0 0 6.3021 -0.2318 -2.4639 N 0 0 -0.4494 2.7299 1.7212 P 0 0 -1.9004 2.4536 1.0712 O 0 0 -2.7414 3.2519 -0.0515 P 0 0 -4.0122 2.2850 -0.3199 O 0 0 -4.0588 0.6842 -0.5560 P 0 0 -1.2220 -1.3203 -0.1913 C 0 0 3 0 0 0 -0.1146 -0.4021 -0.1941 O 0 0 -0.5836 -2.6929 -0.3010 C 0 0 3 0 0 0 1.0318 -1.0790 0.3612 C 0 0 3 0 0 0 0.6323 -2.5370 0.5931 C 0 0 3 0 0 0 -2.1711 -0.9961 -1.3357 C 0 0 -2.6204 0.3457 -1.2055 O 0 0 -3.9777 0.0990 0.9496 O 0 0 -5.2459 0.2105 -1.3428 O 0 0 -3.3822 4.4953 0.7569 O 0 0 -1.9696 3.6210 -1.2841 O 0 0 -0.6732 4.0736 2.5898 O 0 0 0.6784 2.7811 0.7333 O 0 0 -0.3295 1.5710 2.8412 O 0 0 0.2522 -2.6970 1.9589 O 0 0 -1.4587 -3.7228 0.1051 O 0 0 5.7741 -0.2203 1.9599 H 0 0 1.2013 -1.1466 -2.4721 H 0 0 7.2935 -0.0519 -2.3802 H 0 0 5.8838 -0.3196 -3.3802 H 0 0 -1.7430 -1.2013 0.7654 H 0 0 -0.2646 -2.8849 -1.3325 H 0 0 1.2864 -0.5642 1.2948 H 0 0 1.4150 -3.2708 0.3776 H 0 0 -3.0235 -1.6831 -1.3569 H 0 0 -1.6501 -1.0606 -2.2963 H 0 0 -3.2597 0.4114 1.5404 H 0 0 -2.8151 5.2692 0.9606 H 0 0 0.0951 4.4788 3.0457 H 0 0 0.5193 1.4622 3.3203 H 0 0 1.0493 -2.5603 2.4990 H 0 0 -0.9540 -4.5540 0.0966 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 113 > 4.39168 > -10.97142 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9214 1.3332 -5.5684 N 0 0 -1.7852 0.1602 -4.9069 C 0 0 -1.4886 2.4779 -4.9660 C 0 0 -1.2643 -0.0617 -3.6854 N 0 0 -0.9247 2.3539 -3.6866 C 0 0 -0.8509 1.0856 -3.1268 C 0 0 -0.4014 3.2926 -2.8310 N 0 0 -0.0164 2.6119 -1.7735 C 0 0 -0.2704 1.2698 -1.9010 N 0 0 -1.6068 3.7009 -5.5996 N 0 0 -2.0446 -6.3840 -6.1363 P 0 0 -3.2416 -6.4340 -5.0556 O 0 0 -3.2061 -6.6132 -3.4516 P 0 0 -2.6496 -5.1964 -2.9144 O 0 0 -3.2225 -3.6907 -3.0202 P 0 0 -0.6216 -1.9350 -0.6326 C 0 0 3 0 0 0 -1.0997 -0.5815 -0.7107 O 0 0 0.6174 -1.9583 -1.5116 C 0 0 3 0 0 0 0.0444 0.2786 -0.8923 C 0 0 3 0 0 0 1.2506 -0.6246 -1.1677 C 0 0 3 0 0 0 -1.7239 -2.9085 -1.0260 C 0 0 -2.0304 -2.7831 -2.4087 O 0 0 -3.1485 -3.3632 -4.6015 O 0 0 -4.5698 -3.4684 -2.3977 O 0 0 -4.7679 -6.5885 -3.0350 O 0 0 -2.4450 -7.8092 -2.9600 O 0 0 -2.7848 -6.2450 -7.5652 O 0 0 -0.9953 -5.3430 -5.8758 O 0 0 -1.4811 -7.8996 -6.1562 O 0 0 2.0854 -0.1507 -2.2074 O 0 0 1.4798 -3.0301 -1.1799 O 0 0 -2.1443 -0.7172 -5.4333 H 0 0 0.4488 3.0332 -0.8925 H 0 0 -1.2882 4.5485 -5.1497 H 0 0 -2.0204 3.7486 -6.5208 H 0 0 -0.3559 -2.1298 0.4152 H 0 0 0.3926 -2.0116 -2.5819 H 0 0 0.1916 0.8135 0.0536 H 0 0 1.8654 -0.7112 -0.2632 H 0 0 -1.4072 -3.9377 -0.8300 H 0 0 -2.6328 -2.6995 -0.4524 H 0 0 -3.8412 -3.7266 -5.1930 H 0 0 -5.3036 -7.4010 -3.1563 H 0 0 -3.1067 -5.3628 -7.8484 H 0 0 -2.1057 -8.6352 -6.3321 H 0 0 2.7645 -0.8280 -2.3678 H 0 0 1.0010 -3.8570 -1.3595 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 114 > 4.42441 > -10.93869 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0603 4.4926 -2.3376 N 0 0 0.7253 3.2223 -2.0120 C 0 0 1.9115 5.1748 -1.5188 C 0 0 1.1220 2.4925 -0.9524 N 0 0 2.3850 4.5000 -0.3826 C 0 0 1.9567 3.1961 -0.1726 C 0 0 3.2367 4.8974 0.6191 N 0 0 3.3261 3.8594 1.4216 C 0 0 2.5682 2.8015 0.9868 N 0 0 2.2830 6.4746 -1.8083 N 0 0 -3.8463 -5.4482 1.7717 P 0 0 -4.3560 -4.3470 0.7063 O 0 0 -4.4436 -2.7385 0.8112 P 0 0 -2.9044 -2.2605 0.7224 O 0 0 -1.7865 -2.4089 -0.4331 P 0 0 1.0232 -0.2510 1.2734 C 0 0 3 0 0 0 1.0972 1.1148 1.7089 O 0 0 2.2212 -0.4514 0.3586 C 0 0 3 0 0 0 2.4784 1.5258 1.6710 C 0 0 3 0 0 0 3.2784 0.3697 1.0668 C 0 0 3 0 0 0 -0.3182 -0.5125 0.6056 C 0 0 -0.4295 -1.8896 0.2792 O 0 0 -1.5500 -4.0053 -0.5334 O 0 0 -2.1139 -1.7410 -1.7364 O 0 0 -5.0577 -2.3024 -0.6192 O 0 0 -5.1922 -2.2164 2.0021 O 0 0 -4.1122 -6.8484 1.0087 O 0 0 -2.4429 -5.2599 2.2664 O 0 0 -4.9885 -5.4266 2.9147 O 0 0 4.3011 0.7712 0.1764 O 0 0 2.5867 -1.8165 0.2775 O 0 0 0.0460 2.7271 -2.6974 H 0 0 3.9208 3.8141 2.3240 H 0 0 1.9186 6.9251 -2.6365 H 0 0 2.9140 6.9789 -1.2003 H 0 0 1.1126 -0.8997 2.1553 H 0 0 2.0393 -0.0807 -0.6560 H 0 0 2.7922 1.6942 2.7081 H 0 0 3.7435 -0.2271 1.8614 H 0 0 -1.1336 -0.2315 1.2813 H 0 0 -0.4288 0.0901 -0.3023 H 0 0 -2.2073 -4.5516 -1.0144 H 0 0 -6.0218 -2.4005 -0.7703 H 0 0 -3.8013 -7.6806 1.4244 H 0 0 -4.9872 -4.6971 3.5705 H 0 0 4.9303 1.3153 0.6802 H 0 0 3.4180 -1.8653 -0.2248 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 115 > 4.47083 > -10.89227 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9210 -3.5916 4.5721 N 0 0 0.7646 -2.9797 4.2230 C 0 0 3.0618 -3.2718 3.8949 C 0 0 0.5553 -2.0587 3.2625 N 0 0 2.9513 -2.3189 2.8704 C 0 0 1.6996 -1.7757 2.6211 C 0 0 3.8865 -1.7845 2.0175 N 0 0 3.2191 -0.9348 1.2658 C 0 0 1.8892 -0.8959 1.5881 N 0 0 4.2670 -3.8680 4.2147 N 0 0 2.9750 2.5431 -6.7911 P 0 0 4.4173 2.6435 -6.0750 O 0 0 4.9255 3.5579 -4.8460 P 0 0 4.2908 2.8790 -3.5281 O 0 0 4.4903 1.4275 -2.8503 P 0 0 1.1061 1.4050 -0.8098 C 0 0 3 0 0 0 1.1047 0.0142 -0.4401 O 0 0 1.5438 2.1372 0.4482 C 0 0 3 0 0 0 0.8582 -0.0728 0.9800 C 0 0 3 0 0 0 0.8156 1.3550 1.5250 C 0 0 3 0 0 0 1.9897 1.6199 -2.0310 C 0 0 3.3434 1.3200 -1.7166 O 0 0 4.0287 0.3880 -3.9997 O 0 0 5.8791 1.1789 -2.3352 O 0 0 6.5002 3.2075 -4.7405 O 0 0 4.6273 5.0215 -4.9968 O 0 0 3.1190 1.2554 -7.7576 O 0 0 2.5317 3.7921 -7.4957 O 0 0 1.9641 2.0325 -5.6396 O 0 0 -0.5443 1.7805 1.5986 O 0 0 1.1974 3.5050 0.4125 O 0 0 -0.1097 -3.2717 4.7944 H 0 0 3.6498 -0.3286 0.4818 H 0 0 4.3050 -4.5504 4.9593 H 0 0 5.1107 -3.6290 3.7116 H 0 0 0.0784 1.6788 -1.0821 H 0 0 2.6255 2.0501 0.6006 H 0 0 -0.0972 -0.5946 1.1063 H 0 0 1.2577 1.4838 2.5177 H 0 0 1.9243 2.6593 -2.3670 H 0 0 1.6654 0.9585 -2.8397 H 0 0 3.1545 0.5008 -4.4292 H 0 0 6.7723 2.2701 -4.6440 H 0 0 3.3950 0.3986 -7.3679 H 0 0 1.6164 2.6828 -4.9930 H 0 0 -0.9858 1.2260 2.2643 H 0 0 1.3878 3.8769 1.2904 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 116 > 4.47374 > -10.88936 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5159 2.2585 3.1271 N 0 0 0.3732 1.8678 1.8398 C 0 0 1.0317 1.3719 4.0260 C 0 0 0.6778 0.6809 1.2834 N 0 0 1.3814 0.1006 3.5438 C 0 0 1.1809 -0.1630 2.1957 C 0 0 1.9107 -0.9964 4.1782 N 0 0 2.0271 -1.9097 3.2390 C 0 0 1.5997 -1.4544 2.0172 N 0 0 1.1961 1.7236 5.3526 N 0 0 -3.3537 0.5587 -0.5156 P 0 0 -2.1077 1.0167 -1.4319 O 0 0 -2.0606 1.7014 -2.8921 P 0 0 -0.5031 1.6846 -3.3141 O 0 0 0.8195 2.1214 -2.4977 P 0 0 1.4094 -1.5957 -1.4248 C 0 0 3 0 0 0 2.2311 -1.4868 -0.2498 O 0 0 -0.0027 -1.7803 -0.8976 C 0 0 3 0 0 0 1.6016 -2.2478 0.8034 C 0 0 3 0 0 0 0.2367 -2.7045 0.2792 C 0 0 3 0 0 0 1.6050 -0.3895 -2.3321 C 0 0 1.2483 0.8096 -1.6555 O 0 0 1.9493 2.2593 -3.6472 O 0 0 0.6428 3.3597 -1.6667 O 0 0 -2.7200 0.5881 -3.8609 O 0 0 -2.7094 3.0529 -2.9650 O 0 0 -3.8920 -0.7827 -1.2402 O 0 0 -4.4051 1.6090 -0.3054 O 0 0 -2.6886 0.0010 0.8464 O 0 0 -0.7950 -2.6241 1.2428 O 0 0 -0.8664 -2.3500 -1.8627 O 0 0 -0.0447 2.6101 1.1687 H 0 0 2.4096 -2.9110 3.3835 H 0 0 0.9318 2.6494 5.6607 H 0 0 1.5775 1.0646 6.0176 H 0 0 1.7338 -2.4890 -1.9749 H 0 0 -0.4499 -0.8429 -0.5617 H 0 0 2.2375 -3.1218 0.9886 H 0 0 0.2963 -3.7473 -0.0562 H 0 0 1.0032 -0.4995 -3.2399 H 0 0 2.6591 -0.3027 -2.6143 H 0 0 2.0976 1.5142 -4.2673 H 0 0 -2.3444 -0.3180 -3.8652 H 0 0 -3.2630 -1.5185 -1.3990 H 0 0 -2.3960 0.6416 1.5289 H 0 0 -1.6331 -2.8223 0.7912 H 0 0 -0.4758 -3.1875 -2.1648 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 117 > 4.47881 > -10.88429 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.3627 -1.2512 -1.4100 N 0 0 5.7718 -0.0728 -1.1012 C 0 0 5.5966 -2.3802 -1.4417 C 0 0 4.4801 0.1690 -0.8052 N 0 0 4.2320 -2.2359 -1.1477 C 0 0 3.7638 -0.9651 -0.8493 C 0 0 3.2100 -3.1526 -1.0903 N 0 0 2.1440 -2.4553 -0.7589 C 0 0 2.4254 -1.1246 -0.6038 N 0 0 6.1550 -3.6064 -1.7484 N 0 0 -2.2414 3.9413 1.1168 P 0 0 -3.7648 3.4229 1.2435 O 0 0 -4.5890 2.2956 0.4360 P 0 0 -3.7944 0.9257 0.7523 O 0 0 -4.2261 -0.6146 0.5283 P 0 0 -0.7758 -0.3852 0.1636 C 0 0 3 0 0 0 0.2309 -0.3299 -0.8588 O 0 0 -0.0426 -0.6912 1.4600 C 0 0 3 0 0 0 1.5034 -0.0668 -0.2341 C 0 0 3 0 0 0 1.2408 0.0859 1.2635 C 0 0 3 0 0 0 -1.8367 -1.4096 -0.2069 C 0 0 -2.8611 -1.4478 0.7764 O 0 0 -5.0946 -0.9457 1.8516 O 0 0 -4.9265 -0.9039 -0.7670 O 0 0 -5.9523 2.1439 1.2912 O 0 0 -4.7916 2.5723 -1.0241 O 0 0 -2.2564 5.3340 1.9361 O 0 0 -1.2042 2.9548 1.5628 O 0 0 -2.1304 4.4126 -0.4247 O 0 0 2.2782 -0.4024 2.0909 O 0 0 -0.7695 -0.2312 2.5841 O 0 0 6.4287 0.7906 -1.0900 H 0 0 1.1527 -2.8634 -0.6200 H 0 0 5.5864 -4.4421 -1.7678 H 0 0 7.1429 -3.6685 -1.9533 H 0 0 -1.2430 0.6036 0.2228 H 0 0 0.1529 -1.7617 1.5863 H 0 0 1.8903 0.8661 -0.6572 H 0 0 1.0791 1.1403 1.5185 H 0 0 -2.2586 -1.1849 -1.1934 H 0 0 -1.3979 -2.4105 -0.2834 H 0 0 -6.0179 -0.6198 1.9048 H 0 0 -6.6674 2.8024 1.1613 H 0 0 -1.4083 5.8038 2.0847 H 0 0 -1.2555 4.6828 -0.7762 H 0 0 3.0801 0.1074 1.8846 H 0 0 -0.1978 -0.3339 3.3642 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 118 > 4.48712 > -10.87598 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1057 -1.5176 -2.6247 N 0 0 -4.8878 -0.2624 -2.1655 C 0 0 -4.2449 -2.5093 -2.2539 C 0 0 -3.9036 0.1808 -1.3596 N 0 0 -3.1811 -2.1512 -1.4117 C 0 0 -3.0808 -0.8240 -1.0214 C 0 0 -2.1621 -2.8930 -0.8648 N 0 0 -1.4562 -2.0363 -0.1576 C 0 0 -1.9684 -0.7684 -0.2237 N 0 0 -4.4253 -3.8064 -2.6962 N 0 0 3.0642 0.4555 -2.3569 P 0 0 3.0433 1.7640 -1.4158 O 0 0 4.2031 2.5706 -0.6371 P 0 0 4.6799 1.5812 0.5485 O 0 0 3.8711 1.0646 1.8494 P 0 0 0.4126 0.4945 1.8360 C 0 0 3 0 0 0 -0.0124 0.3421 0.4686 O 0 0 -0.7797 0.0612 2.6694 C 0 0 3 0 0 0 -1.4514 0.4251 0.4233 C 0 0 3 0 0 0 -1.9406 0.6041 1.8591 C 0 0 3 0 0 0 1.6584 -0.3440 2.0778 C 0 0 2.6966 0.1427 1.2383 O 0 0 4.8842 -0.0013 2.5211 O 0 0 3.4180 2.1606 2.7700 O 0 0 5.4488 2.5573 -1.6671 O 0 0 3.8002 3.9399 -0.1718 O 0 0 3.7364 -0.6910 -1.4371 O 0 0 3.7367 0.6435 -3.6857 O 0 0 1.5188 -0.0060 -2.4529 O 0 0 -2.1040 1.9973 2.1197 O 0 0 -0.7222 0.5716 3.9841 O 0 0 -5.6028 0.4852 -2.4917 H 0 0 -0.5727 -2.2822 0.4150 H 0 0 -5.2053 -4.0246 -3.3012 H 0 0 -3.7873 -4.5397 -2.4183 H 0 0 0.6494 1.5549 1.9899 H 0 0 -0.8378 -1.0330 2.7164 H 0 0 -1.7034 1.2799 -0.2145 H 0 0 -2.8891 0.1093 2.0892 H 0 0 1.4876 -1.3886 1.7994 H 0 0 1.9698 -0.3099 3.1269 H 0 0 5.2343 -0.7332 1.9699 H 0 0 5.7755 1.6970 -2.0065 H 0 0 3.3374 -0.8917 -0.5639 H 0 0 0.9225 0.4592 -3.0774 H 0 0 -2.8272 2.3156 1.5526 H 0 0 -1.5680 0.3621 4.4154 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 119 > 4.54662 > -10.81648 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2962 5.7772 0.8456 N 0 0 -0.1035 5.0132 1.9462 C 0 0 -0.1249 5.2098 -0.3836 C 0 0 0.2460 3.7148 2.0191 N 0 0 0.2473 3.8569 -0.4180 C 0 0 0.4052 3.1968 0.7914 C 0 0 0.4983 3.0061 -1.4672 N 0 0 0.7967 1.8522 -0.9093 C 0 0 0.7496 1.9136 0.4578 N 0 0 -0.3178 5.9484 -1.5359 N 0 0 -3.3376 -1.2580 0.9560 P 0 0 -3.3476 -1.6647 -0.6045 O 0 0 -3.6948 -3.0379 -1.3774 P 0 0 -2.5193 -4.0521 -0.9247 O 0 0 -0.9282 -3.9861 -1.2004 P 0 0 1.2379 -1.4146 0.7832 C 0 0 3 0 0 0 0.2945 -0.3359 0.8991 O 0 0 2.6041 -0.7605 0.6832 C 0 0 3 0 0 0 0.9827 0.8288 1.3916 C 0 0 3 0 0 0 2.4396 0.4229 1.6120 C 0 0 3 0 0 0 0.8958 -2.2688 -0.4264 C 0 0 -0.4134 -2.7901 -0.2475 O 0 0 -0.3653 -5.3173 -0.4757 O 0 0 -0.5558 -3.8604 -2.6495 O 0 0 -4.9925 -3.6062 -0.5995 O 0 0 -3.8602 -2.9055 -2.8627 O 0 0 -2.8305 0.2767 0.9429 O 0 0 -2.5432 -2.1730 1.8413 O 0 0 -4.8981 -1.1312 1.3550 O 0 0 3.3751 1.4443 1.3296 O 0 0 3.6225 -1.6406 1.1189 O 0 0 -0.2513 5.5160 2.8955 H 0 0 1.0474 0.9482 -1.4464 H 0 0 -0.5980 6.9171 -1.4664 H 0 0 -0.1970 5.5250 -2.4461 H 0 0 1.1472 -2.0213 1.6933 H 0 0 2.8378 -0.4358 -0.3366 H 0 0 0.5160 1.1060 2.3430 H 0 0 2.5932 0.1022 2.6502 H 0 0 0.8916 -1.6714 -1.3434 H 0 0 1.6079 -3.0929 -0.5348 H 0 0 -0.5822 -5.4693 0.4684 H 0 0 -5.8711 -3.2185 -0.7992 H 0 0 -3.3098 0.9302 0.3904 H 0 0 -5.1357 -0.9842 2.2951 H 0 0 3.1854 2.1884 1.9264 H 0 0 4.4535 -1.1361 1.1395 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 120 > 4.55434 > -10.80876 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3086 -1.9761 3.9620 N 0 0 -2.1768 -1.7059 2.6425 C 0 0 -1.1979 -1.9329 4.7523 C 0 0 -1.0640 -1.3836 1.9570 N 0 0 0.0187 -1.6101 4.1308 C 0 0 0.0054 -1.3528 2.7666 C 0 0 1.2913 -1.4913 4.6347 N 0 0 2.0370 -1.1665 3.6011 C 0 0 1.3043 -1.0636 2.4456 N 0 0 -1.2817 -2.1970 6.1063 N 0 0 -1.0208 4.7371 -2.3091 P 0 0 -0.8032 4.0789 -3.7661 O 0 0 -0.4117 2.5792 -4.2148 P 0 0 -1.6319 1.6629 -3.6915 O 0 0 -1.8532 0.0648 -3.7392 P 0 0 0.7771 -0.4316 -0.8883 C 0 0 3 0 0 0 0.9324 0.1142 0.4313 O 0 0 1.0535 -1.9195 -0.7306 C 0 0 3 0 0 0 1.8675 -0.7137 1.1528 C 0 0 3 0 0 0 2.1923 -1.9202 0.2716 C 0 0 3 0 0 0 -0.6089 -0.1069 -1.4237 C 0 0 -0.7202 -0.5551 -2.7661 O 0 0 -3.2405 -0.1494 -2.9356 O 0 0 -1.8562 -0.5117 -5.1259 O 0 0 -0.6151 2.6013 -5.8183 O 0 0 0.9491 2.1299 -3.7680 O 0 0 -2.2551 3.9015 -1.6823 O 0 0 -1.2326 6.2233 -2.3177 O 0 0 0.2440 4.2475 -1.4312 O 0 0 3.4276 -1.6778 -0.4010 O 0 0 1.3791 -2.5587 -1.9469 O 0 0 -3.0911 -1.7557 2.0611 H 0 0 3.1044 -0.9935 3.6271 H 0 0 -2.1768 -2.4248 6.5170 H 0 0 -0.4572 -2.1657 6.6907 H 0 0 1.5272 0.0272 -1.5461 H 0 0 0.1844 -2.4266 -0.2970 H 0 0 2.7538 -0.0975 1.3466 H 0 0 2.2871 -2.8706 0.8056 H 0 0 -0.7798 0.9733 -1.3671 H 0 0 -1.3868 -0.5859 -0.8201 H 0 0 -3.3361 0.2280 -2.0355 H 0 0 -1.4805 2.8861 -6.1815 H 0 0 -2.1906 2.9241 -1.6347 H 0 0 1.1025 4.7097 -1.5379 H 0 0 4.1257 -1.6508 0.2755 H 0 0 2.1795 -2.1354 -2.3015 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 121 > 4.56267 > -10.80043 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5056 -4.2862 0.6946 N 0 0 -2.0472 -3.1702 0.1514 C 0 0 -0.3226 -4.1804 1.3664 C 0 0 -1.5751 -1.9091 0.1721 N 0 0 0.2558 -2.9040 1.4456 C 0 0 -0.4117 -1.8504 0.8389 C 0 0 1.4146 -2.4632 2.0377 N 0 0 1.4508 -1.1691 1.7989 C 0 0 0.3683 -0.7488 1.0739 N 0 0 0.2683 -5.2905 1.9399 N 0 0 -1.7303 4.2474 5.0230 P 0 0 -0.1620 3.8858 4.9190 O 0 0 1.1161 4.3650 5.7785 P 0 0 2.3909 3.7369 5.0140 O 0 0 2.7060 2.2226 4.5519 P 0 0 1.1675 2.6666 0.9304 C 0 0 3 0 0 0 1.3010 1.3183 0.4262 O 0 0 -0.2883 2.8277 1.3576 C 0 0 3 0 0 0 0.0700 0.6054 0.6423 C 0 0 3 0 0 0 -0.7192 1.4076 1.6663 C 0 0 3 0 0 0 2.1881 2.8735 2.0490 C 0 0 1.9135 2.0274 3.1570 O 0 0 4.2687 2.2703 4.1374 O 0 0 2.3849 1.1886 5.5925 O 0 0 1.2308 5.9441 5.4531 O 0 0 1.0458 4.0352 7.2411 O 0 0 -2.0785 4.0447 6.5889 O 0 0 -2.6188 3.4689 4.0969 O 0 0 -1.8083 5.8492 4.8274 O 0 0 -2.1164 1.2351 1.5359 O 0 0 -1.0376 3.3536 0.2606 O 0 0 -2.9873 -3.3137 -0.3701 H 0 0 2.2335 -0.4993 2.1268 H 0 0 -0.1802 -6.1931 1.8601 H 0 0 1.1438 -5.2089 2.4388 H 0 0 1.4159 3.3418 0.1038 H 0 0 -0.4275 3.5166 2.1934 H 0 0 -0.4507 0.5341 -0.3200 H 0 0 -0.4336 1.1420 2.6903 H 0 0 2.1739 3.9175 2.3782 H 0 0 3.1893 2.6299 1.6794 H 0 0 4.5783 2.9550 3.5074 H 0 0 1.2869 6.2321 4.5172 H 0 0 -1.5533 4.5322 7.2587 H 0 0 -1.7699 6.2175 3.9192 H 0 0 -2.3102 0.2927 1.6752 H 0 0 -0.9041 2.7774 -0.5105 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 122 > 4.57173 > -10.79137 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1554 4.4072 -2.5690 N 0 0 0.3311 3.9159 -1.4048 C 0 0 -0.7447 3.5462 -3.4486 C 0 0 0.3225 2.6455 -0.9580 N 0 0 -0.8047 2.1940 -3.0766 C 0 0 -0.2662 1.8338 -1.8504 C 0 0 -1.3173 1.0930 -3.7193 N 0 0 -1.0950 0.0845 -2.9030 C 0 0 -0.4616 0.4802 -1.7557 N 0 0 -1.2556 4.0001 -4.6502 N 0 0 1.1326 1.7995 3.1303 P 0 0 -0.0395 1.0048 3.9065 O 0 0 -1.3824 0.2939 3.3619 P 0 0 -0.8441 -0.9808 2.5366 O 0 0 -0.0466 -2.3180 2.9495 P 0 0 -0.5263 -2.6614 -0.6744 C 0 0 3 0 0 0 -1.0740 -1.3513 -0.4154 O 0 0 0.8231 -2.4342 -1.3500 C 0 0 3 0 0 0 -0.0604 -0.3526 -0.6350 C 0 0 3 0 0 0 1.2601 -1.0953 -0.7985 C 0 0 3 0 0 0 -0.5261 -3.4626 0.6304 C 0 0 0.4372 -2.9605 1.5477 O 0 0 1.3309 -1.7641 3.5896 O 0 0 -0.8068 -3.2546 3.8436 O 0 0 -2.0287 -0.3615 4.6906 O 0 0 -2.3071 1.1879 2.5892 O 0 0 0.3696 3.0834 2.5112 O 0 0 1.9074 0.9903 2.1332 O 0 0 2.0115 2.4345 4.3284 O 0 0 2.1838 -0.4510 -1.6534 O 0 0 1.7577 -3.4591 -1.0753 O 0 0 0.7887 4.6447 -0.7446 H 0 0 -1.3712 -0.9430 -3.0953 H 0 0 -1.6929 3.3594 -5.2987 H 0 0 -1.1938 4.9822 -4.8817 H 0 0 -1.2086 -3.1621 -1.3711 H 0 0 0.7003 -2.3789 -2.4382 H 0 0 -0.0373 0.2946 0.2472 H 0 0 1.7508 -1.2319 0.1717 H 0 0 -0.2756 -4.5094 0.4316 H 0 0 -1.5207 -3.4337 1.0893 H 0 0 1.8895 -1.1585 3.0576 H 0 0 -2.5327 0.2133 5.3050 H 0 0 0.8617 3.6827 1.9107 H 0 0 2.6412 1.8579 4.8112 H 0 0 2.3835 0.4177 -1.2646 H 0 0 2.6098 -3.1867 -1.4563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 123 > 4.59273 > -10.77037 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9428 3.8682 -0.9050 N 0 0 1.8542 3.1184 -0.6146 C 0 0 4.1264 3.2362 -1.1522 C 0 0 1.7557 1.7790 -0.5256 N 0 0 4.1293 1.8338 -1.0895 C 0 0 2.9382 1.1955 -0.7748 C 0 0 5.1315 0.9146 -1.2892 N 0 0 4.5637 -0.2574 -1.1005 C 0 0 3.2371 -0.1412 -0.7781 N 0 0 5.2654 3.9602 -1.4497 N 0 0 -3.6829 1.0340 -1.1368 P 0 0 -4.0075 -0.0371 0.0224 O 0 0 -4.6565 0.1097 1.4927 P 0 0 -4.3021 -1.2811 2.2355 O 0 0 -2.8896 -1.9266 2.6840 P 0 0 0.2604 -1.0605 0.5145 C 0 0 3 0 0 0 1.6739 -1.0037 0.7501 O 0 0 0.0898 -1.9155 -0.7311 C 0 0 3 0 0 0 2.3470 -1.2538 -0.4988 C 0 0 3 0 0 0 1.2756 -1.4718 -1.5623 C 0 0 3 0 0 0 -0.4603 -1.6011 1.7392 C 0 0 -1.8538 -1.4289 1.5518 O 0 0 -2.4917 -1.0743 3.9999 O 0 0 -2.9302 -3.4116 2.9000 O 0 0 -3.7091 1.1989 2.2207 O 0 0 -6.1155 0.4623 1.4900 O 0 0 -4.9880 1.9829 -1.2183 O 0 0 -3.2989 0.4189 -2.4521 O 0 0 -2.5468 2.0003 -0.5154 O 0 0 1.6759 -2.4805 -2.4745 O 0 0 -1.1384 -1.6484 -1.3784 O 0 0 0.9405 3.6723 -0.4284 H 0 0 5.0603 -1.2146 -1.1820 H 0 0 5.2226 4.9697 -1.4809 H 0 0 6.1432 3.4917 -1.6288 H 0 0 -0.1007 -0.0423 0.3194 H 0 0 0.1441 -2.9874 -0.5057 H 0 0 2.9693 -2.1465 -0.3616 H 0 0 1.0483 -0.5670 -2.1377 H 0 0 -0.1433 -1.0549 2.6340 H 0 0 -0.2320 -2.6598 1.9011 H 0 0 -2.4775 -0.0953 3.9527 H 0 0 -2.7379 1.0632 2.2089 H 0 0 -5.2896 2.4457 -0.4077 H 0 0 -2.7306 2.4688 0.3264 H 0 0 0.9236 -2.6564 -3.0649 H 0 0 -1.1456 -2.1495 -2.2116 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 124 > 4.64623 > -10.71687 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1788 -0.4724 -3.4677 N 0 0 -2.3701 0.7012 -2.8206 C 0 0 -1.8839 -1.5839 -2.7340 C 0 0 -2.3059 0.9546 -1.4995 N 0 0 -1.7974 -1.4272 -1.3422 C 0 0 -2.0074 -0.1618 -0.8160 C 0 0 -1.5278 -2.3248 -0.3398 N 0 0 -1.5597 -1.6190 0.7711 C 0 0 -1.8175 -0.2952 0.5378 N 0 0 -1.6775 -2.8044 -3.3489 N 0 0 2.6961 -0.2943 -3.8123 P 0 0 3.0564 -0.0200 -2.2630 O 0 0 2.1831 -0.1996 -0.9175 P 0 0 3.1177 0.3808 0.2632 O 0 0 2.9563 0.3511 1.8703 P 0 0 -0.3824 2.4354 2.2195 C 0 0 3 0 0 0 -1.0283 1.8380 1.0756 O 0 0 -1.0377 1.8161 3.4473 C 0 0 3 0 0 0 -1.9115 0.7829 1.5068 C 0 0 3 0 0 0 -1.5037 0.4658 2.9418 C 0 0 3 0 0 0 1.1245 2.2079 2.0993 C 0 0 1.4404 0.8251 2.1669 O 0 0 2.9156 -1.2304 2.2094 O 0 0 4.0176 1.1073 2.6163 O 0 0 1.0304 0.9206 -1.0720 O 0 0 1.6779 -1.5939 -0.6878 O 0 0 2.1648 -1.8217 -3.8261 O 0 0 3.8169 -0.0285 -4.7748 O 0 0 1.3580 0.5658 -4.0952 O 0 0 -2.5740 -0.0435 3.7140 O 0 0 -2.1650 2.6239 3.7918 O 0 0 -2.6046 1.5507 -3.4528 H 0 0 -1.3970 -2.0263 1.7591 H 0 0 -1.7470 -2.8754 -4.3549 H 0 0 -1.4567 -3.6263 -2.8031 H 0 0 -0.5753 3.5132 2.1675 H 0 0 -0.3859 1.7636 4.3239 H 0 0 -2.9444 1.1505 1.4578 H 0 0 -0.6720 -0.2443 2.9893 H 0 0 1.6477 2.7237 2.9110 H 0 0 1.4866 2.5994 1.1431 H 0 0 2.2522 -1.7939 1.7572 H 0 0 1.2911 1.8512 -1.2390 H 0 0 1.4211 -2.0699 -3.2366 H 0 0 1.4400 1.5281 -4.2657 H 0 0 -2.8922 -0.8533 3.2806 H 0 0 -2.6460 2.1592 4.4979 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 125 > 4.64637 > -10.71673 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0846 0.9152 -3.8929 N 0 0 -1.9134 -0.3260 -3.3816 C 0 0 -1.2820 1.9234 -3.4455 C 0 0 -1.0305 -0.7379 -2.4530 N 0 0 -0.3226 1.5955 -2.4745 C 0 0 -0.2596 0.2789 -2.0387 C 0 0 0.6202 2.3632 -1.8351 N 0 0 1.2454 1.5334 -1.0288 C 0 0 0.7474 0.2575 -1.1113 N 0 0 -1.4184 3.2085 -3.9365 N 0 0 -4.6900 -5.6277 -5.6361 P 0 0 -3.5071 -5.2699 -4.6008 O 0 0 -1.9529 -4.9097 -4.8458 P 0 0 -1.3362 -4.8399 -3.3557 O 0 0 -1.4330 -5.8431 -2.0945 P 0 0 0.4390 -3.0501 -0.2746 C 0 0 3 0 0 0 0.1527 -1.6895 0.0881 O 0 0 1.3612 -2.9529 -1.4810 C 0 0 3 0 0 0 1.2555 -0.8663 -0.3428 C 0 0 3 0 0 0 2.2235 -1.7589 -1.1187 C 0 0 3 0 0 0 -0.8614 -3.7938 -0.5402 C 0 0 -0.5833 -5.1331 -0.9167 O 0 0 -2.9713 -5.7138 -1.6105 O 0 0 -1.0032 -7.2510 -2.3919 O 0 0 -1.3347 -6.2797 -5.4409 O 0 0 -1.7014 -3.6893 -5.6812 O 0 0 -6.0145 -5.7584 -4.7203 O 0 0 -4.4200 -6.8319 -6.4919 O 0 0 -4.9377 -4.2683 -6.4732 O 0 0 3.2737 -2.1669 -0.2424 O 0 0 2.1045 -4.1353 -1.6895 O 0 0 -2.5769 -1.0897 -3.7729 H 0 0 2.0606 1.7959 -0.3680 H 0 0 -2.1218 3.4036 -4.6357 H 0 0 -0.8220 3.9540 -3.6037 H 0 0 0.9609 -3.5352 0.5609 H 0 0 0.7848 -2.7373 -2.3875 H 0 0 1.7160 -0.4531 0.5626 H 0 0 2.6855 -1.2887 -1.9922 H 0 0 -1.4791 -3.8075 0.3643 H 0 0 -1.4489 -3.2815 -1.3094 H 0 0 -3.3376 -4.8264 -1.4106 H 0 0 -1.4915 -6.4999 -6.3838 H 0 0 -6.2660 -5.0086 -4.1403 H 0 0 -5.1366 -3.4406 -5.9861 H 0 0 3.7812 -1.3712 -0.0074 H 0 0 2.7445 -3.9558 -2.3992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 126 > 4.65468 > -10.70842 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0633 0.2715 -6.4563 N 0 0 2.6707 0.9224 -5.3361 C 0 0 2.4241 -0.8834 -6.8008 C 0 0 1.7004 0.5881 -4.4643 N 0 0 1.3929 -1.3200 -5.9546 C 0 0 1.1018 -0.5552 -4.8344 C 0 0 0.5615 -2.4098 -6.0224 N 0 0 -0.2230 -2.3079 -4.9705 C 0 0 0.0805 -1.2172 -4.1986 N 0 0 2.7848 -1.5806 -7.9384 N 0 0 1.1818 0.7391 6.2616 P 0 0 1.1402 0.0906 4.7840 O 0 0 1.8569 0.5249 3.4047 P 0 0 1.2804 -0.5405 2.3371 O 0 0 1.4214 -2.1473 2.2633 P 0 0 0.0302 -0.8630 -0.7237 C 0 0 3 0 0 0 0.3903 -0.3659 -2.0297 O 0 0 -1.4111 -1.3431 -0.8411 C 0 0 3 0 0 0 -0.6034 -0.7759 -2.9935 C 0 0 3 0 0 0 -1.4621 -1.8169 -2.2783 C 0 0 3 0 0 0 1.0272 -1.9562 -0.3466 C 0 0 0.6715 -2.5558 0.8897 O 0 0 2.9888 -2.3870 1.9431 O 0 0 0.9178 -2.8784 3.4739 O 0 0 1.1014 1.8941 2.9962 O 0 0 3.3531 0.6161 3.4589 O 0 0 0.3487 2.1136 6.0980 O 0 0 2.5584 0.8891 6.8379 O 0 0 0.1839 -0.2108 7.1065 O 0 0 -2.7795 -1.8820 -2.7869 O 0 0 -2.2844 -0.2257 -0.6756 O 0 0 3.2123 1.8349 -5.1119 H 0 0 -1.0207 -2.9973 -4.7306 H 0 0 3.5316 -1.2314 -8.5232 H 0 0 2.3074 -2.4340 -8.1947 H 0 0 0.1094 -0.0314 -0.0156 H 0 0 -1.7099 -2.1101 -0.1218 H 0 0 -1.1889 0.1062 -3.2828 H 0 0 -1.0172 -2.8161 -2.3450 H 0 0 2.0395 -1.5394 -0.3016 H 0 0 1.0600 -2.7418 -1.1089 H 0 0 3.6366 -2.3333 2.6774 H 0 0 1.3425 2.7255 3.4574 H 0 0 0.3051 2.7343 6.8561 H 0 0 0.1224 -0.0901 8.0780 H 0 0 -3.1917 -1.0101 -2.6625 H 0 0 -2.1963 0.0764 0.2447 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 127 > 4.65929 > -10.70381 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2391 1.0898 -3.3251 N 0 0 -2.0756 0.8309 -2.6835 C 0 0 -4.3822 1.1977 -2.5886 C 0 0 -1.8624 0.6555 -1.3660 N 0 0 -4.2660 1.0324 -1.1992 C 0 0 -3.0067 0.7715 -0.6766 C 0 0 -5.2055 1.0793 -0.1984 N 0 0 -4.5344 0.8515 0.9095 C 0 0 -3.1964 0.6601 0.6746 N 0 0 -5.5955 1.4582 -3.1981 N 0 0 5.5639 -1.5453 0.6358 P 0 0 4.9677 -1.6021 -0.8627 O 0 0 3.5176 -1.2078 -1.4507 P 0 0 3.3921 0.3822 -1.2070 O 0 0 2.1925 1.4124 -1.5324 P 0 0 0.1093 0.4428 1.6736 C 0 0 3 0 0 0 -1.0734 1.2420 1.5044 O 0 0 -0.2930 -0.9513 1.2266 C 0 0 3 0 0 0 -2.2162 0.3848 1.7060 C 0 0 3 0 0 0 -1.6954 -1.0531 1.7936 C 0 0 3 0 0 0 1.2776 1.0560 0.9147 C 0 0 1.0169 1.0527 -0.4830 O 0 0 2.7700 2.8375 -1.0308 O 0 0 1.7570 1.4070 -2.9697 O 0 0 3.7138 -1.3286 -3.0506 O 0 0 2.3801 -2.0203 -0.9047 O 0 0 5.4533 0.0164 1.0397 O 0 0 6.9434 -2.1182 0.7846 O 0 0 4.4440 -2.2506 1.5624 O 0 0 -2.4904 -1.9837 1.0841 O 0 0 0.5712 -1.9263 1.7803 O 0 0 -1.1992 0.7546 -3.3176 H 0 0 -4.9600 0.8126 1.9030 H 0 0 -5.6362 1.5683 -4.2021 H 0 0 -6.4430 1.5351 -2.6516 H 0 0 0.3609 0.4461 2.7429 H 0 0 -0.2972 -1.0677 0.1380 H 0 0 -2.6637 0.6744 2.6644 H 0 0 -1.6634 -1.3755 2.8418 H 0 0 2.1933 0.4925 1.1163 H 0 0 1.4189 2.0948 1.2287 H 0 0 3.1210 2.9210 -0.1190 H 0 0 4.4341 -0.8193 -3.4793 H 0 0 4.5834 0.4636 0.9687 H 0 0 4.4012 -3.2300 1.5928 H 0 0 -2.0336 -2.8415 1.1119 H 0 0 0.2180 -2.8001 1.5416 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 128 > 4.67472 > -10.68838 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7014 -2.8546 4.7590 N 0 0 -1.3599 -1.5511 4.6347 C 0 0 -1.7330 -3.6317 3.6387 C 0 0 -1.0325 -0.8690 3.5211 N 0 0 -1.4029 -3.0144 2.4217 C 0 0 -1.0717 -1.6659 2.4427 C 0 0 -1.3388 -3.5100 1.1421 N 0 0 -0.9748 -2.4877 0.3995 C 0 0 -0.7959 -1.3465 1.1407 N 0 0 -2.0754 -4.9690 3.7139 N 0 0 -4.6312 4.3242 6.3731 P 0 0 -3.2158 3.5524 6.3494 O 0 0 -2.8599 1.9878 6.1816 P 0 0 -1.2564 1.9098 6.3522 O 0 0 -0.0593 2.5348 5.4667 P 0 0 -0.0454 2.0078 1.5632 C 0 0 3 0 0 0 0.4232 0.6479 1.5255 O 0 0 -1.5371 1.8905 1.2942 C 0 0 3 0 0 0 -0.3949 -0.0695 0.5762 C 0 0 3 0 0 0 -1.5705 0.8371 0.2027 C 0 0 3 0 0 0 0.3340 2.6683 2.8812 C 0 0 -0.4137 2.1060 3.9503 O 0 0 -0.3537 4.1250 5.5076 O 0 0 1.3158 2.1475 5.9290 O 0 0 -3.4136 1.3241 7.5477 O 0 0 -3.3897 1.3589 4.9261 O 0 0 -4.2104 5.8853 6.3887 O 0 0 -5.5528 3.9245 7.4882 O 0 0 -5.2420 4.1202 4.8915 O 0 0 -1.3045 1.4405 -1.0625 O 0 0 -2.1261 3.1164 0.9171 O 0 0 -1.3489 -0.9814 5.5575 H 0 0 -0.8259 -2.5114 -0.6716 H 0 0 -2.3059 -5.3756 4.6101 H 0 0 -2.0985 -5.5437 2.8825 H 0 0 0.4595 2.5537 0.7553 H 0 0 -2.0680 1.5064 2.1719 H 0 0 0.2426 -0.2899 -0.2887 H 0 0 -2.5390 0.3324 0.1316 H 0 0 0.1219 3.7413 2.8387 H 0 0 1.3994 2.5209 3.0856 H 0 0 -1.2389 4.4488 5.2359 H 0 0 -3.1127 1.6889 8.4069 H 0 0 -3.6180 6.2214 5.6829 H 0 0 -5.6744 3.2680 4.6700 H 0 0 -1.2990 0.7299 -1.7265 H 0 0 -1.6827 3.4243 0.1084 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 129 > 4.67509 > -10.68801 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6445 2.6395 -2.3727 N 0 0 4.4163 2.3347 -2.8538 C 0 0 5.9834 2.2111 -1.1224 C 0 0 3.4280 1.6388 -2.2599 N 0 0 5.0202 1.4739 -0.4160 C 0 0 3.8022 1.2357 -1.0356 C 0 0 5.0404 0.9129 0.8379 N 0 0 3.8602 0.3478 0.9800 C 0 0 3.0731 0.5111 -0.1285 N 0 0 7.2245 2.5006 -0.5870 N 0 0 4.7894 -7.1377 2.7572 P 0 0 3.9660 -6.2297 1.7076 O 0 0 2.4954 -6.4084 1.0675 P 0 0 1.4990 -5.9470 2.2532 O 0 0 1.4181 -4.5804 3.1103 P 0 0 0.5454 -1.2369 1.2592 C 0 0 3 0 0 0 1.6065 -1.2766 0.2855 O 0 0 0.3584 0.2299 1.6086 C 0 0 3 0 0 0 1.7190 0.0237 -0.3270 C 0 0 3 0 0 0 0.6095 0.8882 0.2690 C 0 0 3 0 0 0 0.9158 -2.0965 2.4580 C 0 0 0.9771 -3.4549 2.0371 O 0 0 0.0936 -4.7892 4.0149 O 0 0 2.6593 -4.2631 3.8935 O 0 0 2.4019 -5.1940 0.0042 O 0 0 2.2050 -7.7649 0.4964 O 0 0 3.8607 -7.1535 4.0794 O 0 0 5.1639 -8.4958 2.2389 O 0 0 6.0453 -6.2166 3.1859 O 0 0 0.9639 2.2512 0.3899 O 0 0 -0.9531 0.4731 2.0819 O 0 0 4.2012 2.7011 -3.8514 H 0 0 3.5301 -0.1868 1.8596 H 0 0 7.4751 2.1761 0.3372 H 0 0 7.8861 3.0452 -1.1236 H 0 0 -0.3505 -1.6503 0.7780 H 0 0 1.0729 0.5758 2.3644 H 0 0 1.5745 -0.1056 -1.4054 H 0 0 -0.2904 0.8282 -0.3562 H 0 0 0.1681 -2.0063 3.2520 H 0 0 1.8974 -1.8142 2.8511 H 0 0 -0.7510 -5.0163 3.5709 H 0 0 2.8498 -5.2876 -0.8633 H 0 0 3.5813 -6.2988 4.4711 H 0 0 6.7588 -6.6110 3.7310 H 0 0 0.2388 2.7031 0.8535 H 0 0 -1.0496 1.4336 2.1976 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 130 > 4.73499 > -10.62811 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0917 3.8868 -5.0012 N 0 0 1.4324 2.5846 -5.1492 C 0 0 0.5543 4.2932 -3.8149 C 0 0 1.3197 1.5783 -4.2611 N 0 0 0.3936 3.3178 -2.8187 C 0 0 0.7907 2.0209 -3.1095 C 0 0 -0.1080 3.3934 -1.5425 N 0 0 -0.0188 2.1698 -1.0663 C 0 0 0.5179 1.2984 -1.9767 N 0 0 0.1866 5.6113 -3.6186 N 0 0 -2.5829 -0.6801 3.6228 P 0 0 -1.4257 -0.7292 4.7478 O 0 0 0.1183 -0.2579 4.7285 P 0 0 0.7194 -0.9408 3.3968 O 0 0 1.2197 -2.4437 3.0920 P 0 0 0.0278 -1.1385 0.1898 C 0 0 3 0 0 0 1.0900 -0.3728 -0.4238 O 0 0 -1.1307 -1.1314 -0.8039 C 0 0 3 0 0 0 0.7620 -0.1252 -1.8042 C 0 0 3 0 0 0 -0.4145 -1.0370 -2.1320 C 0 0 3 0 0 0 0.5763 -2.5219 0.5370 C 0 0 1.6048 -2.4143 1.5196 O 0 0 2.6665 -2.4986 3.8141 O 0 0 0.2803 -3.5379 3.5068 O 0 0 0.0293 1.3057 4.3258 O 0 0 0.8904 -0.5383 5.9838 O 0 0 -3.9093 -1.1269 4.4311 O 0 0 -2.6982 0.6170 2.8779 O 0 0 -2.2709 -1.9665 2.6963 O 0 0 -1.2590 -0.5510 -3.1549 O 0 0 -1.9468 -2.2826 -0.7193 O 0 0 1.8511 2.3179 -6.1136 H 0 0 -0.3287 1.8664 -0.0757 H 0 0 -0.2163 5.9078 -2.7398 H 0 0 0.3160 6.2833 -4.3628 H 0 0 -0.2613 -0.6139 1.1043 H 0 0 -1.7702 -0.2556 -0.6441 H 0 0 1.6393 -0.3763 -2.4104 H 0 0 -0.0608 -2.0314 -2.4314 H 0 0 -0.2079 -3.1867 0.9109 H 0 0 1.0315 -2.9913 -0.3415 H 0 0 2.7051 -2.6354 4.7847 H 0 0 -0.2196 1.9591 5.0137 H 0 0 -4.3635 -0.4671 4.9972 H 0 0 -2.8014 -2.1074 1.8834 H 0 0 -0.7221 -0.4685 -3.9615 H 0 0 -2.5854 -2.2414 -1.4517 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 131 > 4.7535 > -10.6096 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4431 5.0641 1.3743 N 0 0 1.7289 4.6814 1.1923 C 0 0 -0.5521 4.1851 1.0612 C 0 0 2.2012 3.5088 0.7275 N 0 0 -0.1645 2.9303 0.5662 C 0 0 1.1924 2.6737 0.4327 C 0 0 -0.9024 1.8445 0.1653 N 0 0 -0.0147 0.9457 -0.2025 C 0 0 1.2707 1.3957 -0.0579 N 0 0 -1.8804 4.5287 1.2295 N 0 0 -4.4305 -0.0032 2.0267 P 0 0 -3.5909 -1.1608 1.2791 O 0 0 -2.4205 -2.1390 1.8095 P 0 0 -1.9539 -2.9103 0.4696 O 0 0 -0.5967 -3.7064 0.1013 P 0 0 2.6685 -1.6596 -0.4958 C 0 0 3 0 0 0 2.4859 -0.5526 0.4066 O 0 0 2.2352 -1.1530 -1.8644 C 0 0 3 0 0 0 2.4926 0.6711 -0.3567 C 0 0 3 0 0 0 2.7168 0.2826 -1.8183 C 0 0 3 0 0 0 1.8928 -2.8703 0.0055 C 0 0 0.5164 -2.5377 0.1139 O 0 0 -0.2900 -4.5617 1.4389 O 0 0 -0.6729 -4.5098 -1.1637 O 0 0 -1.2017 -1.1232 2.1178 O 0 0 -2.8095 -3.0241 2.9564 O 0 0 -3.3316 1.1431 2.3262 O 0 0 -5.1939 -0.4723 3.2308 O 0 0 -5.3463 0.6449 0.8645 O 0 0 2.0353 1.1167 -2.7333 O 0 0 2.8394 -1.8846 -2.9159 O 0 0 2.4782 5.4196 1.4571 H 0 0 -0.2537 -0.0386 -0.5768 H 0 0 -2.1184 5.4427 1.5898 H 0 0 -2.6161 3.8760 0.9957 H 0 0 3.7368 -1.9116 -0.4988 H 0 0 1.1521 -1.1964 -2.0136 H 0 0 3.3327 1.2758 0.0018 H 0 0 3.7869 0.3321 -2.0557 H 0 0 2.2408 -3.1557 1.0032 H 0 0 2.0205 -3.7194 -0.6736 H 0 0 0.4508 -5.2045 1.4309 H 0 0 -0.3822 -1.4757 2.5255 H 0 0 -2.7926 1.4876 1.5826 H 0 0 -6.0353 1.2973 1.1127 H 0 0 2.1509 0.7334 -3.6195 H 0 0 3.8039 -1.8476 -2.7992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 132 > 4.79755 > -10.56555 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6550 0.0321 1.6086 N 0 0 2.3462 0.1745 1.2978 C 0 0 4.3340 -1.0376 1.1045 C 0 0 1.5721 -0.6173 0.5324 N 0 0 3.6153 -1.9251 0.2879 C 0 0 2.2734 -1.6557 0.0557 C 0 0 3.9995 -3.0707 -0.3650 N 0 0 2.9170 -3.4886 -0.9838 C 0 0 1.8415 -2.6666 -0.7599 N 0 0 5.6726 -1.2265 1.3926 N 0 0 -2.7192 5.2541 -0.0658 P 0 0 -2.7448 3.9068 0.8236 O 0 0 -1.9741 2.5018 0.6358 P 0 0 -2.5392 1.5685 1.8244 O 0 0 -1.9539 0.2283 2.5084 P 0 0 -1.5598 -2.0473 -0.6797 C 0 0 3 0 0 0 -0.4450 -2.8471 -0.2487 O 0 0 -0.9687 -1.0368 -1.6487 C 0 0 3 0 0 0 0.5213 -2.8778 -1.3184 C 0 0 3 0 0 0 0.0511 -1.8842 -2.3830 C 0 0 3 0 0 0 -2.2722 -1.4540 0.5279 C 0 0 -1.3789 -0.6327 1.2668 O 0 0 -0.6080 0.7485 3.2395 O 0 0 -2.9069 -0.4992 3.4108 O 0 0 -2.6531 1.8752 -0.6904 O 0 0 -0.4789 2.6166 0.5787 O 0 0 -3.7677 6.2174 0.7000 O 0 0 -1.3601 5.8521 -0.2774 O 0 0 -3.5109 4.8416 -1.4127 O 0 0 1.0963 -1.1050 -2.9322 O 0 0 -1.9417 -0.5392 -2.5491 O 0 0 1.8573 1.0441 1.7227 H 0 0 2.8518 -4.3720 -1.6046 H 0 0 6.1540 -0.5668 1.9885 H 0 0 6.1741 -2.0202 1.0180 H 0 0 -2.2647 -2.7089 -1.2001 H 0 0 -0.4879 -0.1870 -1.1537 H 0 0 0.5025 -3.8930 -1.7321 H 0 0 -0.4256 -2.4259 -3.2098 H 0 0 -2.6100 -2.2569 1.1916 H 0 0 -3.1393 -0.8630 0.2171 H 0 0 -0.6867 1.2163 4.0979 H 0 0 -3.6288 1.7775 -0.7203 H 0 0 -3.8555 7.1491 0.4065 H 0 0 -3.0447 4.3088 -2.0915 H 0 0 0.6901 -0.4474 -3.5223 H 0 0 -2.6088 -0.0631 -2.0264 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 133 > 4.7989 > -10.5642 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9595 5.9185 1.3762 N 0 0 2.5007 4.9675 2.1740 C 0 0 1.3199 5.5300 0.2352 C 0 0 2.5052 3.6309 2.0077 N 0 0 1.2695 4.1530 -0.0325 C 0 0 1.8663 3.2923 0.8769 C 0 0 0.7183 3.4466 -1.0739 N 0 0 0.9751 2.1839 -0.8057 C 0 0 1.6644 2.0355 0.3682 N 0 0 0.7518 6.4635 -0.6115 N 0 0 -5.6650 -2.1492 -0.8989 P 0 0 -4.4382 -1.7832 0.0834 O 0 0 -3.5686 -2.6822 1.1025 P 0 0 -2.6249 -3.5905 0.1585 O 0 0 -1.5772 -3.1924 -1.0048 P 0 0 1.6998 -1.3226 0.0649 C 0 0 3 0 0 0 1.0995 -0.2111 0.7574 O 0 0 2.9482 -0.7689 -0.6006 C 0 0 3 0 0 0 2.1096 0.7943 0.9775 C 0 0 3 0 0 0 3.4205 0.2249 0.4386 C 0 0 3 0 0 0 0.7044 -1.9126 -0.9219 C 0 0 -0.3763 -2.4788 -0.1888 O 0 0 -0.9446 -4.6173 -1.4344 O 0 0 -2.1508 -2.3884 -2.1346 O 0 0 -2.5447 -1.6178 1.7612 O 0 0 -4.3781 -3.4566 2.1016 O 0 0 -5.1495 -3.4468 -1.7126 O 0 0 -6.1202 -1.0095 -1.7631 O 0 0 -6.8093 -2.7423 0.0753 O 0 0 4.2816 1.2082 -0.0991 O 0 0 3.8986 -1.7929 -0.8258 O 0 0 2.9969 5.3332 3.0665 H 0 0 0.6851 1.3466 -1.4247 H 0 0 0.2751 6.1715 -1.4539 H 0 0 0.8129 7.4471 -0.3855 H 0 0 1.9520 -2.0767 0.8218 H 0 0 2.7314 -0.2764 -1.5556 H 0 0 2.1745 0.9669 2.0576 H 0 0 3.9612 -0.2946 1.2398 H 0 0 1.1709 -2.6962 -1.5271 H 0 0 0.3004 -1.1375 -1.5808 H 0 0 -1.4679 -5.2130 -2.0118 H 0 0 -1.9804 -1.0745 1.1709 H 0 0 -4.8405 -4.2303 -1.2098 H 0 0 -7.7033 -2.9103 -0.2914 H 0 0 5.0496 0.7498 -0.4800 H 0 0 4.7073 -1.3724 -1.1640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 134 > 4.81238 > -10.55072 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3160 3.2480 -5.0588 N 0 0 1.1290 2.6124 -4.9149 C 0 0 3.3879 2.8052 -4.3397 C 0 0 0.8278 1.5573 -4.1336 N 0 0 3.1786 1.7077 -3.4899 C 0 0 1.9070 1.1556 -3.4443 C 0 0 4.0273 1.0322 -2.6460 N 0 0 3.2890 0.0902 -2.0985 C 0 0 1.9961 0.1239 -2.5481 N 0 0 4.6205 3.4205 -4.4544 N 0 0 0.3513 2.8868 0.4786 P 0 0 0.0491 1.4006 1.0284 O 0 0 0.6609 0.5752 2.2733 P 0 0 -0.1241 -0.8334 2.1955 O 0 0 0.2854 -2.3399 2.6099 P 0 0 0.3038 -2.3329 -0.5703 C 0 0 3 0 0 0 1.0632 -1.1241 -0.7797 O 0 0 -0.0302 -2.9000 -1.9572 C 0 0 3 0 0 0 0.9110 -0.7463 -2.1537 C 0 0 3 0 0 0 0.7966 -2.0606 -2.9150 C 0 0 3 0 0 0 1.1336 -3.2833 0.2884 C 0 0 1.4538 -2.7211 1.5590 O 0 0 1.0860 -2.1333 4.0000 O 0 0 -0.8630 -3.3029 2.6888 O 0 0 2.1569 0.2121 1.7792 O 0 0 0.5851 1.2631 3.6041 O 0 0 -0.3411 2.9247 -0.9803 O 0 0 -0.0824 3.9870 1.4029 O 0 0 1.9325 2.8685 0.1478 O 0 0 2.0657 -2.6767 -3.1040 O 0 0 -1.4094 -2.6690 -2.2365 O 0 0 0.3123 3.0070 -5.5096 H 0 0 3.6374 -0.6357 -1.3766 H 0 0 4.7312 4.2063 -5.0807 H 0 0 5.4130 3.0904 -3.9203 H 0 0 -0.6093 -2.0450 -0.0389 H 0 0 0.1601 -3.9746 -2.0422 H 0 0 -0.0220 -0.1720 -2.2216 H 0 0 0.3349 -1.9223 -3.8973 H 0 0 2.0879 -3.5082 -0.1970 H 0 0 0.6048 -4.2282 0.4486 H 0 0 1.3569 -2.9247 4.5123 H 0 0 2.8483 0.9070 1.8129 H 0 0 -0.3850 3.7776 -1.4627 H 0 0 2.2855 2.1723 -0.4448 H 0 0 2.5120 -2.7339 -2.2430 H 0 0 -1.9260 -3.1857 -1.5946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 135 > 4.83401 > -10.52909 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8840 -2.8569 4.4946 N 0 0 -0.3718 -1.6153 4.3262 C 0 0 -1.3458 -3.5282 3.4005 C 0 0 -0.2409 -0.9063 3.1892 N 0 0 -1.2563 -2.8725 2.1624 C 0 0 -0.7056 -1.5985 2.1385 C 0 0 -1.6275 -3.2635 0.8986 N 0 0 -1.3124 -2.2496 0.1224 C 0 0 -0.7463 -1.2168 0.8247 N 0 0 -1.8767 -4.7990 3.5204 N 0 0 -2.0316 4.6476 6.9579 P 0 0 -2.3230 3.7994 5.6188 O 0 0 -2.1545 2.2369 5.2580 P 0 0 -0.5890 1.9205 5.4761 O 0 0 0.7419 2.3907 4.6956 P 0 0 1.1008 1.8190 0.8029 C 0 0 3 0 0 0 0.9887 0.3767 0.7529 O 0 0 -0.2461 2.3868 0.3523 C 0 0 3 0 0 0 -0.3066 0.0337 0.2359 C 0 0 3 0 0 0 -1.1989 1.2224 0.5473 C 0 0 3 0 0 0 1.5240 2.2287 2.2108 C 0 0 0.4858 1.9858 3.1510 O 0 0 0.6365 4.0046 4.6918 O 0 0 2.0150 1.8571 5.2871 O 0 0 -2.8625 1.4719 6.4939 O 0 0 -2.6887 1.8487 3.9108 O 0 0 -2.3512 6.1706 6.5183 O 0 0 -0.6652 4.4571 7.5492 O 0 0 -3.2481 4.2910 7.9588 O 0 0 -2.3246 1.3010 -0.3025 O 0 0 -0.1612 2.7448 -1.0284 O 0 0 -0.0196 -1.1281 5.2289 H 0 0 -1.4700 -2.2063 -0.9469 H 0 0 -1.9227 -5.2376 4.4302 H 0 0 -2.2177 -5.2947 2.7080 H 0 0 1.9017 2.0953 0.1072 H 0 0 -0.5514 3.2874 0.8927 H 0 0 -0.2101 -0.1322 -0.8443 H 0 0 -1.5444 1.1992 1.5853 H 0 0 1.7698 3.2955 2.2302 H 0 0 2.4044 1.6549 2.5188 H 0 0 -0.1736 4.4256 4.3334 H 0 0 -2.5414 1.6436 7.4043 H 0 0 -3.2290 6.3765 6.1319 H 0 0 -3.2027 3.4686 8.4911 H 0 0 -2.8587 0.5020 -0.1552 H 0 0 0.1133 1.9629 -1.5359 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 136 > 4.84274 > -10.52036 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8300 -3.7124 -1.3707 N 0 0 -1.8722 -3.2443 -0.5369 C 0 0 -3.7193 -2.8282 -1.9070 C 0 0 -1.6512 -1.9785 -0.1352 N 0 0 -3.5738 -1.4780 -1.5503 C 0 0 -2.5435 -1.1395 -0.6830 C 0 0 -4.2912 -0.3629 -1.9091 N 0 0 -3.7125 0.6331 -1.2746 C 0 0 -2.6454 0.2158 -0.5197 N 0 0 -4.7177 -3.2576 -2.7616 N 0 0 2.6113 0.5192 -2.6167 P 0 0 2.8635 1.7041 -1.5532 O 0 0 4.1678 2.1773 -0.7301 P 0 0 4.4290 1.0067 0.3529 O 0 0 3.5284 0.5453 1.6136 P 0 0 0.0210 0.6011 1.6212 C 0 0 3 0 0 0 -0.4591 0.6538 0.2646 O 0 0 -1.2157 0.3157 2.4526 C 0 0 3 0 0 0 -1.8292 1.1018 0.2929 C 0 0 3 0 0 0 -2.2616 1.1670 1.7583 C 0 0 3 0 0 0 1.0997 -0.4635 1.7483 C 0 0 2.2046 -0.0841 0.9385 O 0 0 4.3185 -0.7439 2.1862 O 0 0 3.2834 1.6270 2.6256 O 0 0 5.3810 1.9986 -1.7834 O 0 0 4.0609 3.5525 -0.1372 O 0 0 3.0222 -0.8284 -1.8245 O 0 0 3.3128 0.6906 -3.9327 O 0 0 1.0036 0.4039 -2.7299 O 0 0 -2.1648 2.5180 2.2069 O 0 0 -1.0296 0.6456 3.8121 O 0 0 -1.1926 -3.9905 -0.1398 H 0 0 -4.0189 1.6695 -1.3211 H 0 0 -4.7924 -4.2395 -2.9903 H 0 0 -5.3781 -2.6010 -3.1552 H 0 0 0.4490 1.5836 1.8587 H 0 0 -1.4905 -0.7431 2.3795 H 0 0 -1.8516 2.0877 -0.1870 H 0 0 -3.2830 0.8260 1.9538 H 0 0 0.7463 -1.4286 1.3732 H 0 0 1.4184 -0.5909 2.7880 H 0 0 4.5309 -1.4801 1.5740 H 0 0 5.5168 1.1236 -2.2054 H 0 0 2.5812 -1.0290 -0.9718 H 0 0 0.5198 1.0452 -3.2926 H 0 0 -2.8237 3.0351 1.7126 H 0 0 -1.8868 0.5393 4.2583 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 137 > 4.86173 > -10.50137 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3425 -1.1445 4.0473 N 0 0 -1.3841 -2.2156 3.2205 C 0 0 -0.3870 -0.1937 3.8386 C 0 0 -0.5911 -2.4994 2.1699 N 0 0 0.4947 -0.3972 2.7660 C 0 0 0.3297 -1.5389 1.9958 C 0 0 1.5474 0.3503 2.3004 N 0 0 2.0112 -0.3191 1.2668 C 0 0 1.2904 -1.4581 1.0197 N 0 0 -0.3034 0.9182 4.6555 N 0 0 -2.6304 4.2888 -1.2296 P 0 0 -2.5545 2.6903 -1.0359 O 0 0 -1.6717 1.7549 -0.0631 P 0 0 -0.1430 2.1583 -0.3744 O 0 0 0.8345 1.8839 -1.6276 P 0 0 2.0897 -1.8014 -2.2581 C 0 0 3 0 0 0 2.5675 -1.9622 -0.9086 O 0 0 0.8463 -2.6708 -2.3462 C 0 0 3 0 0 0 1.4920 -2.4174 -0.0617 C 0 0 3 0 0 0 0.2627 -2.5938 -0.9524 C 0 0 3 0 0 0 1.9262 -0.3093 -2.5596 C 0 0 0.9428 0.2745 -1.7164 O 0 0 -0.0601 2.2794 -2.9150 O 0 0 2.1465 2.6097 -1.5397 O 0 0 -1.9251 2.3717 1.4095 O 0 0 -1.9704 0.2887 -0.1728 O 0 0 -3.6811 4.4743 -2.4447 O 0 0 -1.3107 4.9668 -1.4562 O 0 0 -3.4510 4.8329 0.0509 O 0 0 -0.4506 -3.7800 -0.6336 O 0 0 -0.0689 -2.2589 -3.3422 O 0 0 -2.1617 -2.9410 3.4339 H 0 0 2.8545 -0.0131 0.6627 H 0 0 -0.9583 1.0288 5.4175 H 0 0 0.4052 1.6218 4.4979 H 0 0 2.8623 -2.1911 -2.9309 H 0 0 1.1339 -3.7041 -2.5751 H 0 0 1.8105 -3.3517 0.4149 H 0 0 -0.4466 -1.7666 -0.8638 H 0 0 1.6349 -0.1501 -3.6025 H 0 0 2.8800 0.1984 -2.3809 H 0 0 -0.9390 1.8591 -3.0289 H 0 0 -1.7161 3.3158 1.5718 H 0 0 -4.5725 4.0728 -2.3649 H 0 0 -2.9774 4.9708 0.8983 H 0 0 0.1654 -4.5301 -0.6895 H 0 0 -0.4203 -1.3870 -3.0947 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 138 > 4.90972 > -10.45338 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6142 3.2294 -3.6987 N 0 0 1.3226 2.7337 -2.4737 C 0 0 0.8733 2.8138 -4.7657 C 0 0 0.3668 1.8500 -2.1293 N 0 0 -0.1531 1.8905 -4.5118 C 0 0 -0.3408 1.4668 -3.2030 C 0 0 -1.0609 1.2914 -5.3506 N 0 0 -1.7879 0.5215 -4.5707 C 0 0 -1.3904 0.5891 -3.2590 N 0 0 1.1316 3.2914 -6.0370 N 0 0 4.1869 -3.1155 2.1456 P 0 0 3.8169 -2.1022 3.3466 O 0 0 2.7630 -0.8822 3.4181 P 0 0 1.3172 -1.5821 3.2670 O 0 0 -0.1756 -0.9785 3.3838 P 0 0 -1.3027 -0.3782 0.0298 C 0 0 3 0 0 0 -0.9923 -0.7065 -1.3339 O 0 0 -2.1261 0.8987 -0.0331 C 0 0 3 0 0 0 -2.0192 -0.1454 -2.1769 C 0 0 3 0 0 0 -2.9604 0.6535 -1.2731 C 0 0 3 0 0 0 -0.0203 -0.2615 0.8411 C 0 0 -0.3100 0.0952 2.1833 O 0 0 -1.1184 -2.2145 2.9380 O 0 0 -0.5044 -0.4256 4.7412 O 0 0 2.8116 -0.4401 4.9724 O 0 0 3.0290 0.2307 2.4467 O 0 0 4.8908 -2.1579 1.0494 O 0 0 3.0421 -3.9320 1.6235 O 0 0 5.4243 -3.9659 2.7430 O 0 0 -3.4165 1.8562 -1.8605 O 0 0 -2.9347 1.0429 1.1200 O 0 0 1.9432 3.0993 -1.6625 H 0 0 -2.6098 -0.1019 -4.8964 H 0 0 1.8764 3.9601 -6.1788 H 0 0 0.5790 2.9844 -6.8261 H 0 0 -1.9134 -1.1903 0.4453 H 0 0 -1.5048 1.7946 -0.1366 H 0 0 -2.5592 -0.9857 -2.6297 H 0 0 -3.8415 0.0489 -1.0243 H 0 0 0.5439 -1.1992 0.7957 H 0 0 0.6345 0.5073 0.4181 H 0 0 -0.9419 -2.6703 2.0880 H 0 0 2.6542 -1.1191 5.6624 H 0 0 5.1410 -2.5382 0.1806 H 0 0 5.2395 -4.6858 3.3833 H 0 0 -3.9414 2.3290 -1.1928 H 0 0 -3.5065 1.8164 0.9798 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 139 > 4.97225 > -10.39085 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9538 3.8107 -1.6124 N 0 0 0.9946 2.9021 -1.3174 C 0 0 3.2621 3.4539 -1.4625 C 0 0 1.1396 1.6386 -0.8755 N 0 0 3.5223 2.1526 -1.0052 C 0 0 2.4382 1.3283 -0.7383 C 0 0 4.7030 1.4942 -0.7580 N 0 0 4.3462 0.2945 -0.3527 C 0 0 2.9840 0.1447 -0.3197 N 0 0 4.2774 4.3453 -1.7542 N 0 0 -3.0826 2.1402 0.7856 P 0 0 -4.1328 1.0453 0.2371 O 0 0 -4.6879 -0.3393 0.8518 P 0 0 -3.3705 -1.2681 0.9700 O 0 0 -3.1799 -2.7447 1.5984 P 0 0 0.0814 -1.6904 0.4597 C 0 0 3 0 0 0 1.1016 -0.7386 0.8148 O 0 0 0.7770 -2.7809 -0.3527 C 0 0 3 0 0 0 2.3011 -1.0656 0.0836 C 0 0 3 0 0 0 1.8851 -2.0081 -1.0429 C 0 0 3 0 0 0 -0.5949 -2.2064 1.7225 C 0 0 -1.6239 -3.1197 1.3780 O 0 0 -3.3173 -2.5103 3.1930 O 0 0 -4.1334 -3.7692 1.0531 O 0 0 -5.0267 0.0307 2.3886 O 0 0 -5.8213 -0.9616 0.0904 O 0 0 -2.9156 3.1506 -0.4657 O 0 0 -3.4687 2.8054 2.0736 O 0 0 -1.6728 1.3537 0.8140 O 0 0 1.3770 -1.3017 -2.1710 O 0 0 -0.0867 -3.4219 -1.2676 O 0 0 -0.0269 3.2387 -1.4569 H 0 0 5.0239 -0.5004 -0.0721 H 0 0 4.0495 5.2736 -2.0835 H 0 0 5.2466 4.0785 -1.6449 H 0 0 -0.6673 -1.1795 -0.1583 H 0 0 1.2186 -3.5373 0.3081 H 0 0 2.9528 -1.5910 0.7936 H 0 0 2.7020 -2.6445 -1.3943 H 0 0 0.1261 -2.7233 2.3652 H 0 0 -0.9875 -1.3718 2.3126 H 0 0 -2.7530 -1.8400 3.6328 H 0 0 -5.8595 0.5091 2.5876 H 0 0 -2.3983 3.9747 -0.3424 H 0 0 -1.4798 0.7571 1.5674 H 0 0 0.6828 -0.6914 -1.8719 H 0 0 -0.8163 -3.8120 -0.7567 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 140 > 4.98984 > -10.37326 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.4832 -1.2895 0.0166 N 0 0 4.9364 -2.4568 -0.3981 C 0 0 4.6526 -0.2747 0.3947 C 0 0 3.6349 -2.7886 -0.4982 N 0 0 3.2721 -0.5181 0.3246 C 0 0 2.8548 -1.7650 -0.1170 C 0 0 2.1901 0.2763 0.6181 N 0 0 1.1377 -0.4694 0.3568 C 0 0 1.4856 -1.7167 -0.0864 N 0 0 5.1626 0.9366 0.8224 N 0 0 -1.6249 5.3552 0.1343 P 0 0 -2.2992 4.0145 0.7271 O 0 0 -1.7035 2.5301 0.9465 P 0 0 -2.9907 1.6918 1.4389 O 0 0 -3.2119 0.1361 1.8019 P 0 0 -1.7410 -2.7646 -0.3375 C 0 0 3 0 0 0 -0.5298 -2.8006 0.4394 O 0 0 -1.3538 -2.1026 -1.6503 C 0 0 3 0 0 0 0.5913 -2.7933 -0.4693 C 0 0 3 0 0 0 0.0147 -2.7079 -1.8838 C 0 0 3 0 0 0 -2.8463 -2.0749 0.4507 C 0 0 -2.6014 -0.6774 0.5460 O 0 0 -2.1443 -0.1349 2.9865 O 0 0 -4.6293 -0.2114 2.1566 O 0 0 -1.4635 1.9964 -0.5604 O 0 0 -0.5101 2.4459 1.8513 O 0 0 -0.5163 5.7513 1.2413 O 0 0 -1.0959 5.2169 -1.2635 O 0 0 -2.7607 6.4904 0.3109 O 0 0 0.7845 -1.9307 -2.7796 O 0 0 -2.2477 -2.4379 -2.6940 O 0 0 5.6427 -3.2265 -0.6896 H 0 0 0.1102 -0.1566 0.4701 H 0 0 6.1633 1.0745 0.8547 H 0 0 4.5447 1.6868 1.1006 H 0 0 -2.0464 -3.8059 -0.5058 H 0 0 -1.2832 -1.0114 -1.5874 H 0 0 1.1328 -3.7355 -0.3298 H 0 0 -0.0902 -3.7112 -2.3160 H 0 0 -3.8109 -2.2096 -0.0481 H 0 0 -2.9066 -2.4988 1.4590 H 0 0 -1.2005 0.0834 2.8327 H 0 0 -0.6756 2.3088 -1.0541 H 0 0 -0.7959 5.8550 2.1757 H 0 0 -2.6168 7.3730 -0.0922 H 0 0 1.6602 -2.3479 -2.8490 H 0 0 -3.1181 -2.0724 -2.4611 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 141 > 5.00005 > -10.36305 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6269 -0.5537 1.7030 N 0 0 4.1892 -1.8242 1.5374 C 0 0 4.0130 0.4466 1.0074 C 0 0 3.1918 -2.2760 0.7530 N 0 0 2.9572 0.0797 0.1587 C 0 0 2.6154 -1.2622 0.0878 C 0 0 2.1472 0.8246 -0.6589 N 0 0 1.3262 -0.0439 -1.2112 C 0 0 1.5598 -1.3246 -0.7915 N 0 0 4.4217 1.7598 1.1442 N 0 0 -1.1446 3.4692 -1.1630 P 0 0 -1.0144 3.1661 0.4157 O 0 0 -2.1170 2.6997 1.4997 P 0 0 -2.4189 1.1707 1.0862 O 0 0 -3.4033 0.0577 1.7189 P 0 0 -1.2248 -2.6500 -0.0493 C 0 0 3 0 0 0 0.1740 -2.9866 0.0559 O 0 0 -1.4351 -1.9985 -1.4158 C 0 0 3 0 0 0 0.8519 -2.5459 -1.1381 C 0 0 3 0 0 0 -0.2470 -2.5208 -2.1940 C 0 0 3 0 0 0 -1.5876 -1.7386 1.1150 C 0 0 -2.9403 -1.3214 1.0093 O 0 0 -2.8844 -0.0899 3.2438 O 0 0 -4.8635 0.3771 1.5856 O 0 0 -1.2524 2.5619 2.8587 O 0 0 -3.3192 3.5909 1.5997 O 0 0 0.3887 3.6650 -1.6367 O 0 0 -2.0468 4.6164 -1.5137 O 0 0 -1.5650 2.0597 -1.8298 O 0 0 0.0704 -1.7655 -3.3411 O 0 0 -2.6487 -2.4210 -2.0147 O 0 0 4.7132 -2.5775 2.1154 H 0 0 0.5496 0.2213 -1.9126 H 0 0 5.1863 1.9826 1.7667 H 0 0 3.9640 2.4994 0.6288 H 0 0 -1.8042 -3.5780 0.0257 H 0 0 -1.4458 -0.9050 -1.3741 H 0 0 1.6216 -3.2788 -1.4066 H 0 0 -0.4552 -3.5465 -2.5268 H 0 0 -0.9172 -0.8723 1.1431 H 0 0 -1.4538 -2.2698 2.0639 H 0 0 -3.4060 -0.6364 3.8692 H 0 0 -1.7180 2.3630 3.6987 H 0 0 1.0398 2.9585 -1.4393 H 0 0 -2.5014 1.7717 -1.7821 H 0 0 -0.7273 -1.7260 -3.8958 H 0 0 -3.3735 -2.1467 -1.4272 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 142 > 5.00262 > -10.36048 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.5436 -2.4589 -1.3600 N 0 0 -5.7101 -1.1669 -0.9903 C 0 0 -4.2924 -3.0006 -1.3049 C 0 0 -4.7854 -0.2897 -0.5548 N 0 0 -3.2534 -2.1662 -0.8642 C 0 0 -3.5716 -0.8614 -0.5182 C 0 0 -1.9099 -2.3956 -0.6925 N 0 0 -1.4214 -1.2571 -0.2474 C 0 0 -2.3864 -0.2944 -0.1270 N 0 0 -4.0738 -4.3166 -1.6671 N 0 0 3.9630 1.2124 -3.2548 P 0 0 5.0472 1.1410 -2.0629 O 0 0 5.1060 0.2563 -0.7146 P 0 0 3.6691 0.4769 -0.0187 O 0 0 3.0366 -0.0932 1.3505 P 0 0 -0.3195 1.9688 1.3575 C 0 0 3 0 0 0 -0.8711 1.5073 0.1103 O 0 0 -1.0921 1.2115 2.4247 C 0 0 3 0 0 0 -2.2277 1.0704 0.3492 C 0 0 3 0 0 0 -2.4938 1.2188 1.8470 C 0 0 3 0 0 0 1.1880 1.7566 1.3783 C 0 0 1.4886 0.3682 1.3162 O 0 0 2.9491 -1.6872 1.0928 O 0 0 3.7842 0.2910 2.5944 O 0 0 5.0419 -1.2670 -1.2521 O 0 0 6.2816 0.5535 0.1702 O 0 0 2.6530 1.8492 -2.5521 O 0 0 3.7099 -0.0873 -3.9617 O 0 0 4.4837 2.4040 -4.2131 O 0 0 -3.1119 2.4825 2.0830 O 0 0 -1.0000 1.8338 3.6880 O 0 0 -6.7252 -0.7900 -1.0534 H 0 0 -0.3841 -1.0840 0.0011 H 0 0 -4.8504 -4.8867 -1.9736 H 0 0 -3.1454 -4.7149 -1.6260 H 0 0 -0.5116 3.0473 1.4288 H 0 0 -0.7376 0.1779 2.5116 H 0 0 -2.8824 1.7039 -0.2602 H 0 0 -3.1366 0.4481 2.2832 H 0 0 1.6207 2.1725 2.2938 H 0 0 1.6462 2.2441 0.5116 H 0 0 2.4751 -2.0125 0.2981 H 0 0 4.3014 -1.5324 -1.8379 H 0 0 2.7380 2.7051 -2.0804 H 0 0 5.2074 2.2192 -4.8486 H 0 0 -3.9866 2.4609 1.6584 H 0 0 -1.6119 1.3714 4.2857 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 143 > 5.01441 > -10.34869 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8644 1.5564 -2.4158 N 0 0 0.6773 0.9502 -2.1835 C 0 0 3.0007 0.9728 -1.9381 C 0 0 0.4331 -0.1947 -1.5191 N 0 0 2.8537 -0.2295 -1.2286 C 0 0 1.5719 -0.7360 -1.0628 C 0 0 3.7796 -1.0500 -0.6321 N 0 0 3.0778 -2.0324 -0.1106 C 0 0 1.7329 -1.8868 -0.3392 N 0 0 4.2375 1.5520 -2.1510 N 0 0 -0.3549 3.5548 3.9171 P 0 0 -1.3632 2.7940 2.9147 O 0 0 -1.1153 2.0284 1.5162 P 0 0 -2.5891 1.5801 1.0355 O 0 0 -3.1193 0.9939 -0.3723 P 0 0 -1.5911 -2.5625 0.3137 C 0 0 3 0 0 0 -0.3293 -2.0497 0.7725 O 0 0 -1.3159 -3.0844 -1.0865 C 0 0 3 0 0 0 0.7189 -2.8071 0.1349 C 0 0 3 0 0 0 0.0543 -3.7079 -0.9101 C 0 0 3 0 0 0 -2.6635 -1.4851 0.4156 C 0 0 -2.4233 -0.4550 -0.5337 O 0 0 -4.6791 0.6737 -0.0866 O 0 0 -2.8946 1.9151 -1.5371 O 0 0 -0.7281 3.2194 0.4939 O 0 0 -0.1094 0.9174 1.5850 O 0 0 0.4176 4.6381 3.0008 O 0 0 -1.0238 4.1471 5.1245 O 0 0 0.7872 2.4680 4.2704 O 0 0 0.7476 -3.7821 -2.1406 O 0 0 -2.2860 -4.0410 -1.4709 O 0 0 -0.1925 1.4560 -2.5877 H 0 0 3.4851 -2.8692 0.4406 H 0 0 4.3014 2.4187 -2.6673 H 0 0 5.0787 1.1174 -1.7966 H 0 0 -1.8729 -3.3850 0.9845 H 0 0 -1.2924 -2.2942 -1.8436 H 0 0 1.1818 -3.4262 0.9128 H 0 0 -0.0464 -4.7297 -0.5231 H 0 0 -3.6490 -1.9143 0.2101 H 0 0 -2.6646 -1.0522 1.4212 H 0 0 -4.9212 0.1166 0.6833 H 0 0 -1.3398 3.9803 0.4000 H 0 0 0.8937 4.3299 2.2006 H 0 0 1.2809 2.0426 3.5373 H 0 0 1.6266 -4.1558 -1.9582 H 0 0 -1.9962 -4.4248 -2.3161 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 144 > 5.01503 > -10.34807 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 -3.0285 -2.2345 N 0 0 -0.4650 -2.1426 -1.7117 C 0 0 -2.6629 -2.9125 -1.9063 C 0 0 -0.7030 -1.1156 -0.8748 N 0 0 -3.0178 -1.8660 -1.0399 C 0 0 -2.0093 -1.0306 -0.5773 C 0 0 -4.2358 -1.4843 -0.5328 N 0 0 -3.9776 -0.4367 0.2186 C 0 0 -2.6414 -0.1210 0.2278 N 0 0 -3.5997 -3.7924 -2.4158 N 0 0 2.0080 1.7205 -2.3541 P 0 0 2.4089 0.2282 -1.8961 O 0 0 3.8251 -0.4607 -1.5468 P 0 0 4.2801 0.1918 -0.1455 O 0 0 3.5980 0.3244 1.3091 P 0 0 0.0158 1.6688 1.7677 C 0 0 3 0 0 0 -0.7090 1.2111 0.6050 O 0 0 -1.0070 1.8109 2.8940 C 0 0 3 0 0 0 -2.0837 0.9986 0.9618 C 0 0 3 0 0 0 -2.1178 0.8672 2.4812 C 0 0 3 0 0 0 1.1085 0.6489 2.0772 C 0 0 2.0462 0.6535 1.0072 O 0 0 3.5837 -1.1883 1.8789 O 0 0 4.2804 1.3106 2.2130 O 0 0 3.4101 -1.9769 -1.1725 O 0 0 4.8463 -0.3584 -2.6425 O 0 0 2.7427 2.6784 -1.2786 O 0 0 0.5317 1.9609 -2.4788 O 0 0 2.8414 1.9778 -3.7137 O 0 0 -1.7897 -0.4570 2.8841 O 0 0 -1.4981 3.1492 2.8883 O 0 0 0.5687 -2.2793 -2.0097 H 0 0 -4.7097 0.1292 0.7788 H 0 0 -3.3030 -4.5315 -3.0379 H 0 0 -4.5773 -3.7027 -2.1745 H 0 0 0.4699 2.6301 1.5003 H 0 0 -0.5802 1.6055 3.8804 H 0 0 -2.6315 1.8921 0.6367 H 0 0 -3.1014 1.1236 2.8869 H 0 0 0.7115 -0.3671 2.1498 H 0 0 1.6156 0.9041 3.0137 H 0 0 3.1443 -1.8969 1.3652 H 0 0 2.6677 -2.1245 -0.5503 H 0 0 3.7095 2.5848 -1.1422 H 0 0 2.5074 1.5931 -4.5519 H 0 0 -1.7632 -0.4654 3.8562 H 0 0 -2.1825 3.2089 3.5764 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 145 > 5.02085 > -10.34225 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.7386 -1.3945 -4.3197 N 0 0 5.7273 -0.5431 -4.6133 C 0 0 6.6679 -2.1233 -3.1683 C 0 0 4.6072 -0.2908 -3.9091 N 0 0 5.5365 -1.9339 -2.3599 C 0 0 4.5793 -1.0251 -2.7861 C 0 0 5.1641 -2.5021 -1.1655 N 0 0 4.0039 -1.9540 -0.8724 C 0 0 3.6093 -1.0474 -1.8194 N 0 0 7.6739 -3.0071 -2.8261 N 0 0 -7.1116 -1.5730 0.7316 P 0 0 -5.6500 -1.5902 1.4135 O 0 0 -4.2479 -0.9173 0.9788 P 0 0 -3.2144 -1.4695 2.0897 O 0 0 -1.6274 -1.2411 2.2819 P 0 0 0.5948 -0.1600 -0.3136 C 0 0 3 0 0 0 2.0135 0.0557 -0.4776 O 0 0 0.0321 -0.3723 -1.7166 C 0 0 3 0 0 0 2.3831 -0.2705 -1.8308 C 0 0 3 0 0 0 1.2018 -1.0164 -2.4322 C 0 0 3 0 0 0 0.3957 -1.3554 0.6138 C 0 0 -0.9901 -1.5691 0.8338 O 0 0 -1.4945 0.3653 2.4172 O 0 0 -1.0316 -2.0102 3.4256 O 0 0 -3.8389 -1.7341 -0.3550 O 0 0 -4.2848 0.5741 0.8220 O 0 0 -6.8555 -2.1342 -0.7630 O 0 0 -8.1675 -2.3217 1.4918 O 0 0 -7.4460 -0.0109 0.4915 O 0 0 1.1429 -0.8656 -3.8363 O 0 0 -0.2414 0.9011 -2.3013 O 0 0 5.8358 0.0091 -5.5406 H 0 0 3.4134 -2.1784 0.0051 H 0 0 7.6194 -3.5455 -1.9722 H 0 0 8.4732 -3.1151 -3.4354 H 0 0 0.1708 0.7390 0.1472 H 0 0 -0.8839 -0.9666 -1.7659 H 0 0 2.5920 0.6692 -2.3561 H 0 0 1.2486 -2.0868 -2.1980 H 0 0 0.8194 -2.2696 0.1860 H 0 0 0.9184 -1.1897 1.5631 H 0 0 -1.8790 0.9330 1.7159 H 0 0 -3.0438 -1.4541 -0.8561 H 0 0 -6.1856 -1.6919 -1.3267 H 0 0 -7.7755 0.5245 1.2443 H 0 0 0.3058 -1.2587 -4.1366 H 0 0 -0.9672 1.3033 -1.7941 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 146 > 5.02996 > -10.33314 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7401 -4.2133 2.4635 N 0 0 -2.3401 -3.3876 1.5735 C 0 0 -0.6233 -3.7760 3.1139 C 0 0 -1.9868 -2.1390 1.2123 N 0 0 -0.1706 -2.4834 2.8082 C 0 0 -0.8848 -1.7499 1.8724 C 0 0 0.8967 -1.7571 3.2775 N 0 0 0.8329 -0.6057 2.6431 C 0 0 -0.2253 -0.5527 1.7761 N 0 0 0.0236 -4.5818 4.0321 N 0 0 5.1407 4.1684 6.5910 P 0 0 3.6442 3.8715 6.0680 O 0 0 2.6543 4.7423 5.1370 P 0 0 3.3825 4.7860 3.6989 O 0 0 2.9400 5.3865 2.2681 P 0 0 0.4050 2.6633 0.9945 C 0 0 3 0 0 0 0.5655 1.3045 0.5530 O 0 0 -0.6360 2.6070 2.1036 C 0 0 3 0 0 0 -0.6137 0.5566 0.9198 C 0 0 3 0 0 0 -1.5753 1.5316 1.5948 C 0 0 3 0 0 0 1.7524 3.2198 1.4297 C 0 0 1.6108 4.5688 1.8456 O 0 0 2.3712 6.8563 2.6317 O 0 0 4.0310 5.3938 1.2360 O 0 0 1.3980 3.7516 4.9108 O 0 0 2.2919 6.0849 5.7022 O 0 0 4.9567 5.4240 7.5929 O 0 0 6.1583 4.3887 5.5098 O 0 0 5.4791 2.9439 7.5889 O 0 0 -2.4481 2.0774 0.6069 O 0 0 -1.2755 3.8445 2.3327 O 0 0 -3.2235 -3.7874 1.0872 H 0 0 1.5234 0.2154 2.7773 H 0 0 -0.3328 -5.5084 4.2231 H 0 0 0.8505 -4.2538 4.5127 H 0 0 0.0304 3.2605 0.1529 H 0 0 -0.1787 2.2750 3.0421 H 0 0 -1.0243 0.1292 -0.0020 H 0 0 -2.1959 1.0987 2.3853 H 0 0 2.4610 3.1676 0.5954 H 0 0 2.1770 2.6264 2.2465 H 0 0 1.6583 6.9372 3.3003 H 0 0 1.5662 2.8433 4.5818 H 0 0 4.3151 5.3509 8.3311 H 0 0 5.7497 2.0821 7.2066 H 0 0 -3.0009 1.3495 0.2746 H 0 0 -1.7228 4.1067 1.5101 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 147 > 5.06139 > -10.30171 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6761 3.0266 2.7600 N 0 0 1.6593 2.8069 1.8557 C 0 0 -0.1269 1.9842 3.1195 C 0 0 1.9806 1.6625 1.2227 N 0 0 0.1261 0.7436 2.5142 C 0 0 1.1623 0.6663 1.5964 C 0 0 -0.4758 -0.4801 2.6632 N 0 0 0.1814 -1.2858 1.8563 C 0 0 1.1655 -0.6361 1.1609 N 0 0 -1.1421 2.1568 4.0413 N 0 0 -3.6583 -0.1443 0.3296 P 0 0 -3.6147 1.1508 -0.6304 O 0 0 -2.3987 2.1343 -1.0266 P 0 0 -1.3885 1.2087 -1.8775 O 0 0 -0.0097 1.5567 -2.6394 P 0 0 1.9939 -1.1782 -2.1465 C 0 0 3 0 0 0 2.1216 -0.3631 -0.9641 O 0 0 2.3826 -2.5766 -1.6861 C 0 0 3 0 0 0 2.1056 -1.2041 0.2095 C 0 0 3 0 0 0 1.8203 -2.6213 -0.2819 C 0 0 3 0 0 0 0.5673 -1.0312 -2.6794 C 0 0 0.4288 0.1966 -3.3919 O 0 0 -0.4916 2.5010 -3.8624 O 0 0 1.0460 2.1844 -1.7776 O 0 0 -3.0544 3.1069 -2.1390 O 0 0 -1.7697 2.8514 0.1317 O 0 0 -3.4259 0.4642 1.8089 O 0 0 -2.7054 -1.2418 -0.0445 O 0 0 -5.2116 -0.5875 0.3514 O 0 0 2.4983 -3.5923 0.4960 O 0 0 1.8959 -3.6166 -2.5093 O 0 0 2.2686 3.6695 1.6085 H 0 0 -0.0235 -2.3415 1.7471 H 0 0 -1.2932 3.0671 4.4539 H 0 0 -1.7373 1.3829 4.3040 H 0 0 2.7018 -0.8030 -2.8937 H 0 0 3.4752 -2.6705 -1.6521 H 0 0 3.0927 -1.1400 0.6847 H 0 0 0.7557 -2.8779 -0.3050 H 0 0 -0.1758 -1.0715 -1.8769 H 0 0 0.3358 -1.8186 -3.4015 H 0 0 -1.1832 2.1673 -4.4724 H 0 0 -3.4861 2.7058 -2.9230 H 0 0 -4.0166 1.1804 2.1252 H 0 0 -5.5684 -1.1016 -0.4038 H 0 0 2.1729 -3.5161 1.4089 H 0 0 0.9372 -3.6985 -2.3729 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 148 > 5.06209 > -10.30101 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.8119 -3.9684 -2.9087 N 0 0 4.6749 -4.0374 -2.1779 C 0 0 5.9530 -2.9486 -3.8034 C 0 0 3.6097 -3.2142 -2.1988 N 0 0 4.8936 -2.0331 -3.9035 C 0 0 3.7852 -2.2267 -3.0900 C 0 0 4.7271 -0.9211 -4.6927 N 0 0 3.5431 -0.4486 -4.3700 C 0 0 2.9322 -1.2020 -3.3999 N 0 0 7.0958 -2.8347 -4.5727 N 0 0 -1.9348 3.0600 3.6995 P 0 0 -1.1550 1.9305 2.8515 O 0 0 -1.2552 1.5139 1.2959 P 0 0 -0.2957 0.2263 1.1484 O 0 0 -0.2005 -1.1512 1.9846 P 0 0 0.4652 -1.9456 -1.1116 C 0 0 3 0 0 0 1.6225 -1.1547 -1.4360 O 0 0 0.2067 -2.7732 -2.3596 C 0 0 3 0 0 0 1.6149 -0.9187 -2.8582 C 0 0 3 0 0 0 0.4980 -1.7716 -3.4615 C 0 0 3 0 0 0 0.7404 -2.7806 0.1310 C 0 0 1.0035 -1.9544 1.2616 O 0 0 0.4710 -0.6846 3.3803 O 0 0 -1.4873 -1.9088 2.1330 O 0 0 -2.7439 0.8976 1.1612 O 0 0 -0.9560 2.6238 0.3307 O 0 0 -1.2283 2.9927 5.1521 O 0 0 -3.4297 2.9392 3.7240 O 0 0 -1.3776 4.4492 3.0886 O 0 0 -0.6431 -0.9427 -3.6802 O 0 0 -1.1083 -3.2832 -2.4239 O 0 0 4.6157 -4.8678 -1.4827 H 0 0 3.0785 0.4277 -4.8016 H 0 0 7.8367 -3.5146 -4.4703 H 0 0 7.1985 -2.0784 -5.2357 H 0 0 -0.3691 -1.2606 -0.9225 H 0 0 0.9131 -3.6082 -2.4291 H 0 0 1.4324 0.1532 -3.0011 H 0 0 0.7463 -2.2500 -4.4140 H 0 0 1.6319 -3.3992 -0.0137 H 0 0 -0.0977 -3.4458 0.3606 H 0 0 -0.0894 -0.2339 4.0472 H 0 0 -3.0091 0.1646 1.7565 H 0 0 -1.4869 2.2781 5.7721 H 0 0 -1.7285 4.7619 2.2277 H 0 0 -0.4052 -0.2979 -4.3683 H 0 0 -1.2348 -3.8711 -1.6602 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 149 > 5.08962 > -10.27348 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 0.5442 4.7532 N 0 0 -0.3330 1.1690 4.1051 C 0 0 -1.6326 -0.7484 4.4250 C 0 0 0.4698 0.6885 3.1365 N 0 0 -0.8507 -1.3439 3.4232 C 0 0 0.1490 -0.5809 2.8404 C 0 0 -0.8756 -2.6015 2.8740 N 0 0 0.0864 -2.6033 1.9747 C 0 0 0.7253 -1.3963 1.8971 N 0 0 -2.6544 -1.4292 5.0597 N 0 0 -1.1764 3.0459 0.4998 P 0 0 -1.1023 3.5068 -1.0439 O 0 0 -2.1778 3.4413 -2.2450 P 0 0 -2.5714 1.8800 -2.3577 O 0 0 -1.7063 0.6070 -2.8466 P 0 0 1.7565 -0.0822 -1.1444 C 0 0 3 0 0 0 1.3657 0.1077 0.2339 O 0 0 2.8116 -1.1788 -1.1204 C 0 0 3 0 0 0 1.8194 -1.0083 1.0265 C 0 0 3 0 0 0 2.3416 -2.0439 0.0337 C 0 0 3 0 0 0 0.5112 -0.4625 -1.9410 C 0 0 -0.3841 0.6432 -1.9196 O 0 0 -2.5538 -0.6485 -2.2799 O 0 0 -1.4424 0.5671 -4.3238 O 0 0 -3.5054 4.1185 -1.6191 O 0 0 -1.7145 4.0593 -3.5319 O 0 0 0.3359 3.2592 1.0304 O 0 0 -1.7175 1.6646 0.7284 O 0 0 -1.9975 4.2173 1.2498 O 0 0 3.3852 -2.8323 0.5690 O 0 0 4.0863 -0.6015 -0.8407 O 0 0 -0.1472 2.1943 4.4059 H 0 0 0.3481 -3.4549 1.3629 H 0 0 -3.1972 -0.9633 5.7739 H 0 0 -2.8682 -2.3859 4.8124 H 0 0 2.1550 0.8754 -1.4976 H 0 0 2.9044 -1.7285 -2.0612 H 0 0 2.6231 -0.6582 1.6867 H 0 0 1.5511 -2.7093 -0.3289 H 0 0 -0.0059 -1.3194 -1.4988 H 0 0 0.7717 -0.6921 -2.9790 H 0 0 -2.7748 -0.6764 -1.3246 H 0 0 -3.8862 3.7449 -0.7964 H 0 0 0.7532 4.1410 0.9291 H 0 0 -2.9768 4.2210 1.1988 H 0 0 3.0344 -3.2900 1.3518 H 0 0 4.0068 -0.0399 -0.0515 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 150 > 5.12553 > -10.23757 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1736 -3.7942 1.3649 N 0 0 1.1341 -3.3611 0.6132 C 0 0 2.9418 -2.8717 2.0133 C 0 0 0.7208 -2.0978 0.3949 N 0 0 2.5937 -1.5219 1.8509 C 0 0 1.5026 -1.2235 1.0477 C 0 0 3.1467 -0.3727 2.3591 N 0 0 2.4076 0.6037 1.8785 C 0 0 1.4018 0.1433 1.0718 N 0 0 4.0130 -3.2639 2.7940 N 0 0 5.6543 1.6975 4.5283 P 0 0 5.7908 3.2765 4.2272 O 0 0 4.9104 4.2759 3.3157 P 0 0 4.8303 3.5548 1.8761 O 0 0 4.0212 3.9082 0.5264 P 0 0 0.4555 3.2529 0.0823 C 0 0 3 0 0 0 1.0706 2.0120 -0.3080 O 0 0 -0.1681 2.9864 1.4435 C 0 0 3 0 0 0 0.4012 0.9351 0.3802 C 0 0 3 0 0 0 -0.6763 1.5714 1.2590 C 0 0 3 0 0 0 1.4803 4.3793 0.0510 C 0 0 2.4986 4.1404 1.0136 O 0 0 4.5361 5.3945 0.1508 O 0 0 4.1940 2.8964 -0.5699 O 0 0 3.4162 4.1163 3.9127 O 0 0 5.4147 5.6892 3.2808 O 0 0 6.0267 0.9990 3.1186 O 0 0 4.3320 1.2712 5.0965 O 0 0 6.9254 1.3462 5.4613 O 0 0 -0.8692 0.8974 2.4866 O 0 0 -1.2195 3.8975 1.7035 O 0 0 0.5576 -4.1372 0.1214 H 0 0 2.5567 1.6523 2.0865 H 0 0 4.2310 -4.2466 2.8866 H 0 0 4.5800 -2.5778 3.2736 H 0 0 -0.3233 3.4806 -0.6576 H 0 0 0.5521 3.0443 2.2665 H 0 0 -0.0582 0.2961 -0.3820 H 0 0 -1.6362 1.5801 0.7273 H 0 0 1.0078 5.3359 0.2939 H 0 0 1.9261 4.4598 -0.9463 H 0 0 4.4713 6.1029 0.8262 H 0 0 3.0232 3.2198 3.9745 H 0 0 6.8824 1.2186 2.6926 H 0 0 6.8845 1.5588 6.4179 H 0 0 -1.5097 1.4117 3.0067 H 0 0 -1.6484 3.6210 2.5311 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 151 > 5.12936 > -10.23374 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5966 -2.9827 -0.9967 N 0 0 -1.0080 -2.4031 0.0749 C 0 0 -2.3935 -2.2186 -1.7971 C 0 0 -1.0857 -1.1246 0.4893 N 0 0 -2.5495 -0.8689 -1.4443 C 0 0 -1.8801 -0.4076 -0.3191 C 0 0 -3.2754 0.1422 -2.0245 N 0 0 -3.0544 1.1963 -1.2697 C 0 0 -2.2122 0.9172 -0.2236 N 0 0 -3.0171 -2.7643 -2.9034 N 0 0 3.4844 0.2012 -3.9178 P 0 0 3.6339 -0.0027 -2.3247 O 0 0 2.6243 -0.6370 -1.2372 P 0 0 3.3654 -0.4131 0.1785 O 0 0 2.9350 -0.7645 1.6943 P 0 0 0.1173 1.9468 2.1138 C 0 0 3 0 0 0 -0.3322 1.9179 0.7502 O 0 0 -0.9521 1.2057 2.8974 C 0 0 3 0 0 0 -1.7727 1.8893 0.7560 C 0 0 3 0 0 0 -2.2167 1.6799 2.2068 C 0 0 3 0 0 0 1.5225 1.3694 2.2125 C 0 0 1.5162 -0.0227 1.9192 O 0 0 2.5350 -2.3294 1.6172 O 0 0 3.9846 -0.4542 2.7226 O 0 0 1.3988 0.4144 -1.2043 O 0 0 2.2203 -2.0551 -1.5177 O 0 0 2.3322 1.3268 -4.0589 O 0 0 3.2158 -1.0547 -4.6944 O 0 0 4.8253 0.9865 -4.3591 O 0 0 -3.2788 0.7555 2.3420 O 0 0 -0.9248 1.5787 4.2629 O 0 0 -0.3930 -3.0591 0.6807 H 0 0 -3.4719 2.1808 -1.4323 H 0 0 -2.8795 -3.7412 -3.1236 H 0 0 -3.6079 -2.1961 -3.4952 H 0 0 0.1614 2.9998 2.4225 H 0 0 -0.8528 0.1177 2.8369 H 0 0 -2.1107 2.8741 0.4115 H 0 0 -2.5519 2.6330 2.6345 H 0 0 1.9184 1.5048 3.2240 H 0 0 2.1852 1.8717 1.4996 H 0 0 1.8825 -2.6190 0.9454 H 0 0 1.5882 1.3609 -1.0309 H 0 0 2.4443 2.1805 -3.5892 H 0 0 5.6563 0.4779 -4.4711 H 0 0 -3.4306 0.6196 3.2925 H 0 0 -1.6856 1.1559 4.6961 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 152 > 5.14091 > -10.22219 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7832 -4.7436 1.4974 N 0 0 -2.1747 -3.7287 0.6915 C 0 0 -1.1613 -4.4426 2.6738 C 0 0 -2.0356 -2.4029 0.8803 N 0 0 -0.9692 -3.0834 2.9671 C 0 0 -1.4157 -2.1498 2.0441 C 0 0 -0.4013 -2.4564 4.0479 N 0 0 -0.5033 -1.1692 3.7908 C 0 0 -1.0849 -0.9269 2.5752 N 0 0 -0.7452 -5.4444 3.5303 N 0 0 0.6076 -1.4590 -3.9223 P 0 0 1.2299 -0.2181 -4.7470 O 0 0 1.0702 1.3724 -4.5171 P 0 0 1.7345 1.6322 -3.0715 O 0 0 1.7508 2.9282 -2.1123 P 0 0 -0.1947 1.4432 0.2696 C 0 0 3 0 0 0 -1.0075 0.3034 0.5837 O 0 0 -0.5038 2.4701 1.3438 C 0 0 3 0 0 0 -1.3828 0.3631 1.9753 C 0 0 3 0 0 0 -0.6650 1.5807 2.5597 C 0 0 3 0 0 0 -0.5063 1.9048 -1.1448 C 0 0 0.2461 3.0451 -1.5277 O 0 0 2.6325 2.4450 -0.8463 O 0 0 2.2552 4.1860 -2.7587 O 0 0 2.1368 2.0156 -5.5468 O 0 0 -0.3316 1.8867 -4.6693 O 0 0 -0.9823 -1.3451 -4.1929 O 0 0 0.9807 -1.5045 -2.4689 O 0 0 1.0354 -2.7704 -4.7623 O 0 0 -1.4504 2.2280 3.5456 O 0 0 0.5370 3.4145 1.5064 O 0 0 -2.6656 -4.0248 -0.2292 H 0 0 -0.1704 -0.3832 4.4540 H 0 0 -0.9027 -6.4116 3.2819 H 0 0 -0.2877 -5.2208 4.4037 H 0 0 0.8532 1.1291 0.3306 H 0 0 -1.4319 3.0162 1.1374 H 0 0 -2.4727 0.4772 2.0293 H 0 0 0.3140 1.3468 2.9932 H 0 0 -1.5676 2.1667 -1.2264 H 0 0 -0.3555 1.0844 -1.8531 H 0 0 3.6106 2.4656 -0.9163 H 0 0 3.0722 1.7237 -5.5039 H 0 0 -1.3048 -1.3211 -5.1189 H 0 0 1.9417 -3.1290 -4.6516 H 0 0 -1.6256 1.5838 4.2522 H 0 0 1.3637 2.9321 1.6768 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 153 > 5.1423 > -10.2208 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7321 -0.8289 -3.0721 N 0 0 -2.5605 -0.4788 -2.4912 C 0 0 -4.8841 -0.6985 -2.3530 C 0 0 -2.3459 0.0032 -1.2525 N 0 0 -4.7681 -0.2052 -1.0439 C 0 0 -3.5001 0.1162 -0.5779 C 0 0 -5.7151 0.0363 -0.0784 N 0 0 -5.0398 0.4944 0.9532 C 0 0 -3.6935 0.5676 0.6994 N 0 0 -6.1058 -1.0406 -2.9026 N 0 0 6.1137 -1.1304 -1.5365 P 0 0 4.7239 -1.4022 -0.7648 O 0 0 3.1934 -1.0442 -1.1306 P 0 0 3.1498 0.5657 -1.2269 O 0 0 3.1931 1.7109 -0.0897 P 0 0 -0.4259 1.4208 1.4144 C 0 0 3 0 0 0 -1.7253 1.8450 0.9750 O 0 0 -0.5919 -0.0579 1.7278 C 0 0 3 0 0 0 -2.7072 1.0368 1.6566 C 0 0 3 0 0 0 -1.9609 -0.0845 2.3821 C 0 0 3 0 0 0 0.6152 1.7199 0.3464 C 0 0 1.9094 1.4255 0.8504 O 0 0 4.4374 1.2757 0.8481 O 0 0 3.2891 3.1117 -0.6219 O 0 0 3.0452 -1.5178 -2.6694 O 0 0 2.1763 -1.6419 -0.2024 O 0 0 6.2394 0.4806 -1.5748 O 0 0 6.2287 -1.7852 -2.8823 O 0 0 7.2598 -1.5659 -0.4846 O 0 0 -1.8459 0.2580 3.7627 O 0 0 0.4363 -0.5536 2.5580 O 0 0 -1.6769 -0.6038 -3.1076 H 0 0 -5.4676 0.7872 1.9026 H 0 0 -6.1472 -1.3920 -3.8496 H 0 0 -6.9587 -0.9397 -2.3689 H 0 0 -0.1661 1.9746 2.3264 H 0 0 -0.6118 -0.6434 0.8015 H 0 0 -3.2307 1.6976 2.3581 H 0 0 -2.4382 -1.0677 2.3247 H 0 0 0.5692 2.7776 0.0643 H 0 0 0.4301 1.1340 -0.5608 H 0 0 4.4401 0.3775 1.2423 H 0 0 3.6756 -1.1697 -3.3355 H 0 0 6.1991 0.9788 -0.7310 H 0 0 7.4808 -2.5169 -0.3908 H 0 0 -2.7437 0.2625 4.1364 H 0 0 0.2014 -1.4655 2.8004 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 154 > 5.18158 > -10.18152 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4999 1.2056 4.0473 N 0 0 -0.3953 1.1992 2.6978 C 0 0 0.1911 0.2713 4.7610 C 0 0 0.3183 0.3712 1.9109 N 0 0 0.9722 -0.6403 4.0332 C 0 0 0.9851 -0.5296 2.6488 C 0 0 1.7725 -1.6780 4.4447 N 0 0 2.2650 -2.1873 3.3370 C 0 0 1.8205 -1.5257 2.2199 N 0 0 0.1184 0.2372 6.1413 N 0 0 -3.1838 1.8217 -0.4086 P 0 0 -3.4896 1.6979 -1.9880 O 0 0 -2.6068 1.1060 -3.2034 P 0 0 -1.2378 1.9575 -3.1234 O 0 0 0.2262 1.7236 -3.7592 P 0 0 1.7214 -0.8073 -1.1522 C 0 0 3 0 0 0 2.3957 -0.6576 0.1060 O 0 0 0.5724 -1.7641 -0.8749 C 0 0 3 0 0 0 2.2043 -1.8696 0.8643 C 0 0 3 0 0 0 1.2207 -2.7437 0.0824 C 0 0 3 0 0 0 1.2816 0.5498 -1.6791 C 0 0 0.8069 0.4128 -3.0110 O 0 0 -0.0866 1.1922 -5.2545 O 0 0 1.1227 2.9274 -3.7113 O 0 0 -2.1761 -0.3600 -2.6780 O 0 0 -3.2772 1.1214 -4.5456 O 0 0 -1.9776 2.8954 -0.3287 O 0 0 -2.8987 0.5216 0.2851 O 0 0 -4.4435 2.6355 0.1918 O 0 0 0.2677 -3.3948 0.9005 O 0 0 0.1056 -2.4043 -2.0476 O 0 0 -0.9631 1.9664 2.1835 H 0 0 2.9418 -3.0291 3.2804 H 0 0 -0.4549 0.9128 6.6280 H 0 0 0.6337 -0.4545 6.6689 H 0 0 2.4243 -1.2556 -1.8671 H 0 0 -0.2782 -1.2638 -0.3987 H 0 0 3.1806 -2.3657 0.9241 H 0 0 1.7686 -3.5180 -0.4687 H 0 0 2.1272 1.2464 -1.6708 H 0 0 0.4973 0.9835 -1.0488 H 0 0 -0.6639 0.4072 -5.3665 H 0 0 -2.8289 -1.0907 -2.7204 H 0 0 -2.0966 3.7733 -0.7494 H 0 0 -5.2795 2.1533 0.3666 H 0 0 -0.3641 -3.8429 0.3126 H 0 0 0.8605 -2.8382 -2.4799 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 155 > 5.18869 > -10.17441 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2539 -3.4255 -0.3151 N 0 0 1.2604 -2.1406 -0.7411 C 0 0 1.1850 -3.6697 1.0249 C 0 0 1.2058 -1.0111 -0.0102 N 0 0 1.1283 -2.5553 1.8766 C 0 0 1.1415 -1.2925 1.3000 C 0 0 1.0580 -2.4628 3.2454 N 0 0 1.0303 -1.1723 3.4979 C 0 0 1.0761 -0.4190 2.3521 N 0 0 1.1718 -4.9640 1.5094 N 0 0 0.6874 6.7491 1.3734 P 0 0 0.1978 5.9713 0.0493 O 0 0 -0.9169 6.3358 -1.0577 P 0 0 -0.9806 5.0403 -2.0192 O 0 0 0.1903 4.2728 -2.8249 P 0 0 0.8326 2.4617 0.5023 C 0 0 3 0 0 0 0.1582 1.4707 1.2926 O 0 0 2.3138 2.1444 0.6253 C 0 0 3 0 0 0 1.0618 1.0312 2.3268 C 0 0 3 0 0 0 2.4053 1.7197 2.0766 C 0 0 3 0 0 0 0.2986 2.4474 -0.9218 C 0 0 0.9818 3.4120 -1.7086 O 0 0 -0.6046 3.1707 -3.7022 O 0 0 1.0678 5.1813 -3.6379 O 0 0 -2.3095 6.2630 -0.2403 O 0 0 -0.6821 7.6331 -1.7751 O 0 0 -0.5555 6.5910 2.3953 O 0 0 1.1262 8.1670 1.1508 O 0 0 1.8191 5.7936 2.0179 O 0 0 3.5198 0.8846 2.3219 O 0 0 3.1081 3.2865 0.3635 O 0 0 1.3173 -2.0043 -1.8155 H 0 0 0.9788 -0.7278 4.4826 H 0 0 1.2088 -5.7404 0.8631 H 0 0 1.1201 -5.1427 2.5031 H 0 0 0.6251 3.4442 0.9435 H 0 0 2.6268 1.3400 -0.0490 H 0 0 0.6424 1.3658 3.2832 H 0 0 2.4998 2.5999 2.7251 H 0 0 -0.7794 2.6446 -0.9109 H 0 0 0.4346 1.4629 -1.3815 H 0 0 -1.2276 2.5586 -3.2562 H 0 0 -2.5261 5.4430 0.2523 H 0 0 -0.8880 5.6912 2.5997 H 0 0 2.7193 5.7961 1.6283 H 0 0 4.3178 1.3763 2.0637 H 0 0 4.0327 3.0482 0.5467 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 156 > 5.19304 > -10.17006 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6097 -3.6451 1.2711 N 0 0 3.4342 -3.0831 1.6379 C 0 0 5.1295 -3.3346 0.0490 C 0 0 2.6607 -2.2227 0.9487 N 0 0 4.3968 -2.4427 -0.7504 C 0 0 3.2038 -1.9425 -0.2456 C 0 0 4.6420 -1.9382 -2.0042 N 0 0 3.6228 -1.1470 -2.2580 C 0 0 2.7213 -1.1151 -1.2239 N 0 0 6.3276 -3.8818 -0.3711 N 0 0 -4.1384 4.2036 -1.2770 P 0 0 -3.5889 2.9400 -0.4376 O 0 0 -4.3287 1.9459 0.5966 P 0 0 -3.1199 1.0289 1.1459 O 0 0 -3.0789 -0.1425 2.2544 P 0 0 -0.2636 -0.3375 0.2888 C 0 0 3 0 0 0 0.4245 -1.1154 -0.7036 O 0 0 0.7726 0.6302 0.8377 C 0 0 3 0 0 0 1.5080 -0.3198 -1.2254 C 0 0 3 0 0 0 1.5467 0.9783 -0.4165 C 0 0 3 0 0 0 -0.8804 -1.2571 1.3332 C 0 0 -1.5086 -0.5161 2.3685 O 0 0 -3.3588 0.6468 3.6383 O 0 0 -3.9975 -1.3017 2.0009 O 0 0 -4.6777 2.8995 1.8543 O 0 0 -5.4923 1.1840 0.0347 O 0 0 -5.1898 3.5494 -2.3152 O 0 0 -4.6948 5.3137 -0.4339 O 0 0 -2.8957 4.6338 -2.2152 O 0 0 2.8569 1.4269 -0.1294 O 0 0 0.1796 1.7867 1.3987 O 0 0 3.0675 -3.3648 2.6191 H 0 0 3.4851 -0.5738 -3.1649 H 0 0 6.8253 -4.5202 0.2343 H 0 0 6.7108 -3.6501 -1.2776 H 0 0 -1.0630 0.2201 -0.2147 H 0 0 1.4262 0.1735 1.5889 H 0 0 1.2691 -0.1005 -2.2730 H 0 0 1.0364 1.7764 -0.9703 H 0 0 -0.1106 -1.8882 1.7899 H 0 0 -1.5955 -1.9431 0.8653 H 0 0 -4.2794 0.9049 3.8572 H 0 0 -5.4434 3.5091 1.7881 H 0 0 -4.8900 2.8177 -2.8956 H 0 0 -2.9604 5.4613 -2.7378 H 0 0 2.7791 2.1953 0.4615 H 0 0 -0.3806 1.4974 2.1389 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 157 > 5.1936 > -10.1695 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3590 -3.3876 4.8079 N 0 0 1.1620 -2.7588 4.7344 C 0 0 3.2527 -3.2146 3.7916 C 0 0 0.6935 -1.9493 3.7650 N 0 0 2.8603 -2.3864 2.7284 C 0 0 1.6010 -1.8083 2.7861 C 0 0 3.5111 -2.0102 1.5787 N 0 0 2.6681 -1.2173 0.9515 C 0 0 1.4941 -1.0645 1.6395 N 0 0 4.4886 -3.8329 3.8212 N 0 0 0.4777 5.1600 -3.9749 P 0 0 -0.5765 4.4315 -4.9577 O 0 0 -1.1211 2.9119 -4.9958 P 0 0 0.2106 2.0032 -4.9624 O 0 0 0.4721 0.4585 -4.5783 P 0 0 0.2367 0.9978 -0.7134 C 0 0 3 0 0 0 0.1854 -0.3368 -0.1741 O 0 0 0.9602 1.8353 0.3271 C 0 0 3 0 0 0 0.3464 -0.2595 1.2576 C 0 0 3 0 0 0 0.4379 1.2246 1.6093 C 0 0 3 0 0 0 0.9364 0.9856 -2.0632 C 0 0 0.0885 0.3429 -3.0112 O 0 0 -0.7302 -0.3297 -5.3186 O 0 0 1.8437 -0.0438 -4.9268 O 0 0 -1.7754 2.7081 -3.5315 O 0 0 -2.0534 2.6147 -6.1340 O 0 0 0.4075 6.7101 -4.4264 O 0 0 1.8553 4.5640 -3.9914 O 0 0 -0.2354 5.1544 -2.5254 O 0 0 1.2724 1.4899 2.7186 O 0 0 0.6104 3.2014 0.2081 O 0 0 0.4915 -2.9312 5.5693 H 0 0 2.8599 -0.7319 0.0049 H 0 0 4.7352 -4.4212 4.6054 H 0 0 5.1479 -3.7019 3.0659 H 0 0 -0.8002 1.3347 -0.8423 H 0 0 2.0501 1.7452 0.2548 H 0 0 -0.5381 -0.7159 1.7156 H 0 0 -0.5605 1.6188 1.8367 H 0 0 1.8765 0.4269 -2.0185 H 0 0 1.1386 2.0068 -2.4015 H 0 0 -1.6558 -0.0593 -5.1391 H 0 0 -1.2339 2.9057 -2.7382 H 0 0 -0.4637 7.1604 -4.4400 H 0 0 0.2787 5.4473 -1.7430 H 0 0 1.3304 2.4552 2.8188 H 0 0 1.0222 3.6745 0.9510 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 158 > 5.2161 > -10.147 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.0804 -1.7052 -1.5059 N 0 0 -5.9735 -1.4515 -0.1802 C 0 0 -5.0481 -1.3547 -2.3264 C 0 0 -4.9544 -0.8771 0.4874 N 0 0 -3.9334 -0.7479 -1.7275 C 0 0 -3.9632 -0.5471 -0.3554 C 0 0 -2.7515 -0.2881 -2.2563 N 0 0 -2.0758 0.1811 -1.2288 C 0 0 -2.7690 0.0535 -0.0550 N 0 0 -5.1125 -1.5932 -3.6863 N 0 0 4.8369 -1.0994 -3.0850 P 0 0 4.5005 0.1287 -2.0954 O 0 0 4.2171 0.1918 -0.5082 P 0 0 3.8573 1.7388 -0.2265 O 0 0 3.4564 2.5351 1.1187 P 0 0 -0.2199 1.3086 1.7767 C 0 0 3 0 0 0 -1.4839 1.6114 1.1638 O 0 0 -0.1083 -0.2079 1.7355 C 0 0 3 0 0 0 -2.3370 0.4522 1.2744 C 0 0 3 0 0 0 -1.5402 -0.6293 2.0007 C 0 0 3 0 0 0 0.8942 2.0375 1.0407 C 0 0 2.1350 1.7965 1.6849 O 0 0 4.6036 2.0984 2.1721 O 0 0 3.3260 4.0210 0.9432 O 0 0 2.8022 -0.5715 -0.3463 O 0 0 5.3229 -0.3608 0.3435 O 0 0 6.1111 -1.8189 -2.3972 O 0 0 5.0570 -0.7086 -4.5176 O 0 0 3.6420 -2.1634 -2.8619 O 0 0 -1.8199 -0.5489 3.3973 O 0 0 0.8076 -0.7088 2.6853 O 0 0 -6.8233 -1.7517 0.4233 H 0 0 -1.0885 0.6188 -1.2821 H 0 0 -5.9355 -2.0295 -4.0793 H 0 0 -4.3455 -1.3335 -4.2919 H 0 0 -0.2443 1.6574 2.8176 H 0 0 0.1964 -0.5427 0.7374 H 0 0 -3.2297 0.7613 1.8297 H 0 0 -1.7493 -1.6539 1.6780 H 0 0 0.6907 3.1141 1.0341 H 0 0 0.9521 1.7160 -0.0048 H 0 0 4.7561 1.1440 2.3392 H 0 0 2.0427 -0.2808 -0.8946 H 0 0 6.0415 -2.1153 -1.4647 H 0 0 2.7845 -2.0149 -3.3142 H 0 0 -2.7555 -0.7842 3.5192 H 0 0 0.7338 -1.6783 2.6788 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 159 > 5.24408 > -10.11902 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2781 -3.6736 4.6762 N 0 0 0.9963 -2.9937 3.7515 C 0 0 -1.0820 -3.6918 4.5663 C 0 0 0.5539 -2.2969 2.6876 N 0 0 -1.6452 -2.9948 3.4857 C 0 0 -0.7860 -2.3390 2.6169 C 0 0 -2.9484 -2.8254 3.0897 N 0 0 -2.8839 -2.0857 2.0019 C 0 0 -1.5979 -1.7456 1.6816 N 0 0 -1.8571 -4.3733 5.4860 N 0 0 1.5074 -0.9486 -3.9658 P 0 0 2.3219 0.3853 -4.3606 O 0 0 1.9015 1.9421 -4.3714 P 0 0 1.3588 2.2378 -2.8828 O 0 0 1.1596 3.6150 -2.0652 P 0 0 -0.7007 1.3328 0.3371 C 0 0 3 0 0 0 -0.3686 0.1486 1.0766 O 0 0 -1.4625 0.8672 -0.8960 C 0 0 3 0 0 0 -1.1309 -0.9586 0.5553 C 0 0 3 0 0 0 -2.1858 -0.3519 -0.3657 C 0 0 3 0 0 0 0.5724 2.1026 0.0146 C 0 0 0.2548 3.2324 -0.7823 O 0 0 2.6235 3.9090 -1.4434 O 0 0 0.6054 4.7453 -2.8848 O 0 0 3.3236 2.7088 -4.4221 O 0 0 0.9504 2.3261 -5.4675 O 0 0 0.1870 -0.8915 -4.8967 O 0 0 1.2232 -1.1067 -2.5008 O 0 0 2.3630 -2.1576 -4.6110 O 0 0 -2.5252 -1.2288 -1.4248 O 0 0 -2.3602 1.8511 -1.3774 O 0 0 2.0722 -3.0140 3.8879 H 0 0 -3.7412 -1.7778 1.4206 H 0 0 -1.4106 -4.8690 6.2456 H 0 0 -2.8651 -4.3827 5.4075 H 0 0 -1.3457 1.9593 0.9665 H 0 0 -0.7923 0.5943 -1.7181 H 0 0 -0.4480 -1.6074 -0.0086 H 0 0 -3.1046 -0.0517 0.1498 H 0 0 1.2972 1.4512 -0.4866 H 0 0 1.0511 2.4475 0.9373 H 0 0 3.0564 3.2200 -0.8960 H 0 0 3.9922 2.5097 -3.7324 H 0 0 0.2952 -0.8090 -5.8680 H 0 0 3.1622 -2.4775 -4.1406 H 0 0 -2.8881 -2.0394 -1.0295 H 0 0 -2.9455 2.1143 -0.6470 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 160 > 5.28899 > -10.07411 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4389 3.1771 -1.2570 N 0 0 -1.1237 1.8743 -1.0752 C 0 0 -0.5982 4.1286 -0.7586 C 0 0 -0.0585 1.3482 -0.4437 N 0 0 0.5495 3.6810 -0.0853 C 0 0 0.7453 2.3116 0.0294 C 0 0 1.5753 4.3686 0.5156 N 0 0 2.3794 3.4396 0.9847 C 0 0 1.9208 2.1740 0.7183 N 0 0 -0.8766 5.4729 -0.9188 N 0 0 -3.4629 -0.5299 1.9876 P 0 0 -2.7210 -1.7225 1.2003 O 0 0 -3.2762 -2.9008 0.2525 P 0 0 -1.9775 -3.8169 -0.0340 O 0 0 -0.6046 -3.5328 -0.8349 P 0 0 1.7474 -1.2147 1.0225 C 0 0 3 0 0 0 1.6364 0.0527 1.6898 O 0 0 2.3834 -0.9239 -0.3293 C 0 0 3 0 0 0 2.6021 0.9571 1.1210 C 0 0 3 0 0 0 3.3416 0.1938 0.0227 C 0 0 3 0 0 0 0.3724 -1.8566 0.9308 C 0 0 0.4625 -3.1276 0.3111 O 0 0 -0.1176 -5.0185 -1.2516 O 0 0 -0.7105 -2.5730 -1.9838 O 0 0 -4.1500 -3.8148 1.2595 O 0 0 -4.0044 -2.4456 -0.9777 O 0 0 -2.2661 0.4190 2.5149 O 0 0 -4.3975 -0.9922 3.0683 O 0 0 -4.1740 0.3545 0.8384 O 0 0 3.6708 0.9946 -1.0951 O 0 0 3.0821 -2.0447 -0.8399 O 0 0 -1.8233 1.1596 -1.4946 H 0 0 3.3010 3.6215 1.5209 H 0 0 -1.7136 5.7550 -1.4104 H 0 0 -0.2522 6.1763 -0.5484 H 0 0 2.4064 -1.8622 1.6158 H 0 0 1.6592 -0.5987 -1.0834 H 0 0 3.2997 1.2312 1.9213 H 0 0 4.2758 -0.2202 0.4226 H 0 0 -0.3142 -1.2066 0.3805 H 0 0 -0.0487 -1.9874 1.9333 H 0 0 -0.5357 -5.4525 -2.0254 H 0 0 -5.0514 -3.5177 1.5073 H 0 0 -1.6165 0.7677 1.8679 H 0 0 -3.6299 0.7036 0.1015 H 0 0 4.0499 0.4088 -1.7724 H 0 0 2.4359 -2.7617 -0.9581 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 161 > 5.32032 > -10.04278 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7689 4.7870 2.3003 N 0 0 1.9138 4.0773 2.4366 C 0 0 -0.2035 4.3082 1.4717 C 0 0 2.2583 2.9134 1.8525 N 0 0 0.0581 3.0978 0.8112 C 0 0 1.2761 2.4774 1.0484 C 0 0 -0.6936 2.3626 -0.0722 N 0 0 0.0497 1.3175 -0.3662 C 0 0 1.2521 1.3374 0.2885 N 0 0 -1.3905 4.9954 1.3002 N 0 0 -3.1572 -0.6609 1.2167 P 0 0 -2.7760 -1.8049 2.2859 O 0 0 -1.3781 -2.4608 2.7466 P 0 0 -0.7221 -3.0473 1.3922 O 0 0 0.5545 -4.0156 1.1844 P 0 0 2.0544 -1.7692 -0.7760 C 0 0 3 0 0 0 1.7192 -0.9556 0.3652 O 0 0 2.3895 -0.7819 -1.8848 C 0 0 3 0 0 0 2.3104 0.3480 0.2012 C 0 0 3 0 0 0 3.0894 0.3157 -1.1115 C 0 0 3 0 0 0 0.8811 -2.6802 -1.1146 C 0 0 0.9325 -3.9016 -0.3827 O 0 0 1.7580 -3.2492 1.9446 O 0 0 0.3501 -5.4271 1.6553 O 0 0 -0.4396 -1.1923 3.0985 O 0 0 -1.5037 -3.4642 3.8563 O 0 0 -4.7719 -0.6135 1.2940 O 0 0 -2.6090 -0.8674 -0.1637 O 0 0 -2.7189 0.7132 1.9442 O 0 0 3.0887 1.5515 -1.7972 O 0 0 3.2290 -1.3556 -2.8705 O 0 0 2.6517 4.5049 3.1069 H 0 0 -0.2361 0.5227 -1.0402 H 0 0 -2.1099 4.6369 0.6869 H 0 0 -1.5421 5.8631 1.7960 H 0 0 2.9308 -2.3728 -0.5080 H 0 0 1.4959 -0.3993 -2.3893 H 0 0 2.9883 0.5118 1.0459 H 0 0 4.1338 0.0399 -0.9191 H 0 0 0.9189 -2.9655 -2.1708 H 0 0 -0.0806 -2.1915 -0.9323 H 0 0 1.8381 -3.3422 2.9177 H 0 0 -0.2700 -0.5203 2.4049 H 0 0 -5.2596 -0.0508 0.6555 H 0 0 -1.7736 0.9724 1.9492 H 0 0 3.5182 1.4078 -2.6577 H 0 0 4.0259 -1.6984 -2.4313 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 162 > 5.33194 > -10.03116 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5003 -4.3364 2.8768 N 0 0 2.9923 -4.2005 1.6291 C 0 0 3.3327 -3.3157 3.7669 C 0 0 2.3132 -3.1626 1.1045 N 0 0 2.6360 -2.1828 3.3174 C 0 0 2.1719 -2.1823 2.0103 C 0 0 2.3007 -1.0093 3.9480 N 0 0 1.6444 -0.3109 3.0459 C 0 0 1.5420 -0.9751 1.8527 N 0 0 3.8316 -3.4088 5.0527 N 0 0 4.3776 2.1221 1.0612 P 0 0 3.3795 2.6783 2.2022 O 0 0 3.2542 4.1358 2.8865 P 0 0 2.7337 5.0874 1.6989 O 0 0 1.3856 5.2681 0.8378 P 0 0 -0.0495 1.6205 0.4167 C 0 0 3 0 0 0 1.1891 0.8890 0.4675 O 0 0 -1.0876 0.7224 1.0692 C 0 0 3 0 0 0 0.8926 -0.5113 0.6387 C 0 0 3 0 0 0 -0.6281 -0.6444 0.6106 C 0 0 3 0 0 0 0.1151 2.9566 1.1252 C 0 0 0.9552 3.7921 0.3383 O 0 0 0.2826 5.7091 1.9359 O 0 0 1.5423 6.2564 -0.2838 O 0 0 1.9784 3.9983 3.8684 O 0 0 4.5031 4.6226 3.5622 O 0 0 4.0327 3.0228 -0.2363 O 0 0 4.3017 0.6435 0.8156 O 0 0 5.8444 2.6430 1.4948 O 0 0 -1.1152 -1.6879 1.4299 O 0 0 -2.3872 1.0295 0.6002 O 0 0 3.1549 -5.0420 0.9642 H 0 0 1.2285 0.6738 3.2058 H 0 0 4.3262 -4.2430 5.3381 H 0 0 3.7069 -2.6507 5.7100 H 0 0 -0.2817 1.7931 -0.6422 H 0 0 -1.0840 0.8012 2.1623 H 0 0 1.3457 -1.0500 -0.2008 H 0 0 -0.9697 -0.8335 -0.4149 H 0 0 0.5691 2.8200 2.1081 H 0 0 -0.8562 3.4485 1.2366 H 0 0 0.1639 5.1645 2.7429 H 0 0 2.0954 3.5617 4.7388 H 0 0 4.0838 3.9995 -0.1625 H 0 0 6.3350 2.1533 2.1887 H 0 0 -2.0863 -1.6478 1.4107 H 0 0 -2.9961 0.3687 0.9716 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 163 > 5.3689 > -9.9942 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1126 3.2270 -1.6149 N 0 0 1.1166 2.8341 -0.7863 C 0 0 3.1832 2.3990 -1.7912 C 0 0 1.0142 1.6962 -0.0736 N 0 0 3.1732 1.1825 -1.0908 C 0 0 2.0846 0.9123 -0.2771 C 0 0 4.0745 0.1474 -1.0438 N 0 0 3.5458 -0.7335 -0.2194 C 0 0 2.3361 -0.3228 0.2675 N 0 0 4.2243 2.7571 -2.6269 N 0 0 2.3436 -9.3915 -1.4429 P 0 0 2.7564 -7.9813 -0.7752 O 0 0 1.8976 -6.8384 -0.0281 P 0 0 0.7564 -6.4538 -1.1033 O 0 0 -0.7970 -6.0480 -0.9375 P 0 0 -0.2265 -2.6139 0.9211 C 0 0 3 0 0 0 0.2429 -1.3243 0.4890 O 0 0 0.6177 -2.9768 2.1404 C 0 0 3 0 0 0 1.4559 -1.0026 1.1955 C 0 0 3 0 0 0 1.9376 -2.3061 1.8213 C 0 0 3 0 0 0 -0.1406 -3.5784 -0.2616 C 0 0 -0.8271 -4.7771 0.0590 O 0 0 -1.1877 -5.4506 -2.3890 O 0 0 -1.6740 -7.1857 -0.4974 O 0 0 1.0899 -7.6476 1.1151 O 0 0 2.7051 -5.6780 0.4725 O 0 0 3.7643 -9.9882 -1.9309 O 0 0 1.2919 -9.2965 -2.5083 O 0 0 1.9615 -10.3176 -0.1749 O 0 0 2.6862 -2.0804 3.0012 O 0 0 0.7741 -4.3634 2.3515 O 0 0 0.2914 3.5308 -0.6849 H 0 0 4.0052 -1.6749 0.0475 H 0 0 4.1937 3.6430 -3.1128 H 0 0 5.0162 2.1424 -2.7559 H 0 0 -1.2765 -2.5181 1.2211 H 0 0 0.1891 -2.5423 3.0524 H 0 0 1.2116 -0.2711 1.9774 H 0 0 2.5286 -2.9338 1.1468 H 0 0 -0.6111 -3.1235 -1.1395 H 0 0 0.8989 -3.7930 -0.5292 H 0 0 -0.6323 -4.7450 -2.7830 H 0 0 1.5500 -7.8743 1.9513 H 0 0 3.7780 -10.8048 -2.4738 H 0 0 1.6037 -11.2173 -0.3329 H 0 0 3.4779 -1.5734 2.7533 H 0 0 -0.1144 -4.7470 2.4456 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 164 > 5.38581 > -9.97729 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4712 4.0277 -4.0357 N 0 0 1.4748 3.3426 -3.4382 C 0 0 -0.8116 3.5986 -3.8565 C 0 0 1.3990 2.2497 -2.6544 N 0 0 -1.0001 2.4626 -3.0537 C 0 0 0.1227 1.8632 -2.5022 C 0 0 -2.1374 1.7864 -2.6845 N 0 0 -1.7166 0.7967 -1.9257 C 0 0 -0.3550 0.8004 -1.7799 N 0 0 -1.8701 4.2637 -4.4466 N 0 0 0.2010 -6.3748 1.7639 P 0 0 -0.9133 -6.3330 0.5986 O 0 0 -2.4667 -6.7675 0.5636 P 0 0 -3.2153 -5.7371 1.5517 O 0 0 -3.3856 -4.1336 1.5714 P 0 0 -0.4560 -1.8657 0.2693 C 0 0 3 0 0 0 -0.2456 -0.4457 0.2087 O 0 0 -0.3316 -2.3736 -1.1609 C 0 0 3 0 0 0 0.4515 -0.1346 -1.0148 C 0 0 3 0 0 0 0.7528 -1.4667 -1.7000 C 0 0 3 0 0 0 -1.8031 -2.1600 0.9112 C 0 0 -1.9817 -3.5626 1.0133 O 0 0 -4.4325 -3.8436 0.3737 O 0 0 -3.8094 -3.5825 2.9026 O 0 0 -2.9377 -6.3188 -0.9162 O 0 0 -2.7088 -8.2163 0.8737 O 0 0 -0.4790 -5.5751 2.9923 O 0 0 1.5429 -5.8484 1.3447 O 0 0 0.2149 -7.9095 2.2680 O 0 0 0.7380 -1.4093 -3.1120 O 0 0 0.0701 -3.7301 -1.2117 O 0 0 2.4733 3.7272 -3.6157 H 0 0 -2.3531 0.0565 -1.4615 H 0 0 -2.8193 3.9423 -4.3121 H 0 0 -1.6932 5.0793 -5.0172 H 0 0 0.3365 -2.3041 0.8905 H 0 0 -1.2589 -2.2633 -1.7347 H 0 0 1.3798 0.3806 -0.7442 H 0 0 1.7362 -1.8416 -1.3890 H 0 0 -2.6191 -1.7234 0.3251 H 0 0 -1.8489 -1.7151 1.9112 H 0 0 -4.2418 -4.1823 -0.5259 H 0 0 -2.7328 -5.4110 -1.2250 H 0 0 -1.3566 -5.8657 3.3201 H 0 0 0.9190 -8.1987 2.8866 H 0 0 1.4270 -0.7800 -3.3857 H 0 0 -0.6059 -4.2528 -0.7477 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 165 > 5.39613 > -9.96697 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5327 -1.1802 1.8726 N 0 0 3.9249 0.0240 1.9869 C 0 0 3.7893 -2.2536 1.4776 C 0 0 2.6362 0.3412 1.7607 N 0 0 2.4291 -2.0272 1.2135 C 0 0 1.9392 -0.7379 1.3742 C 0 0 1.4305 -2.8781 0.8064 N 0 0 0.3549 -2.1258 0.7249 C 0 0 0.6092 -0.8198 1.0604 N 0 0 4.3633 -3.5047 1.3488 N 0 0 3.9497 8.5388 -1.5890 P 0 0 2.7452 7.8465 -0.7718 O 0 0 2.6860 7.1203 0.6670 P 0 0 1.1585 6.6203 0.8082 O 0 0 0.2268 5.7173 -0.1532 P 0 0 -0.1364 2.5254 1.3746 C 0 0 3 0 0 0 0.1566 1.4226 0.4977 O 0 0 -0.2281 1.9155 2.7608 C 0 0 3 0 0 0 -0.3953 0.2267 1.0856 C 0 0 3 0 0 0 -0.9360 0.6101 2.4653 C 0 0 3 0 0 0 0.9405 3.5930 1.2535 C 0 0 0.8303 4.2209 -0.0214 O 0 0 -1.1802 5.6481 0.6421 O 0 0 0.1125 6.2113 -1.5662 O 0 0 3.5211 5.7542 0.4440 O 0 0 3.1688 7.9618 1.8126 O 0 0 4.5179 9.6590 -0.5709 O 0 0 3.5644 9.0769 -2.9363 O 0 0 5.1284 7.4351 -1.6250 O 0 0 -0.6915 -0.3669 3.4580 O 0 0 -0.9826 2.7415 3.6276 O 0 0 4.5631 0.8417 2.3037 H 0 0 -0.6294 -2.4685 0.4356 H 0 0 5.3462 -3.6275 1.5501 H 0 0 3.8093 -4.2991 1.0582 H 0 0 -1.1029 2.9411 1.0621 H 0 0 0.7565 1.7454 3.2100 H 0 0 -1.2174 -0.1004 0.4378 H 0 0 -2.0206 0.7667 2.4109 H 0 0 1.9401 3.1510 1.3069 H 0 0 0.8488 4.3385 2.0496 H 0 0 -1.7975 6.4075 0.5780 H 0 0 3.2604 5.1528 -0.2857 H 0 0 4.8029 9.3835 0.3263 H 0 0 5.0741 6.7044 -2.2771 H 0 0 -1.0074 -0.0109 4.3057 H 0 0 -1.0865 2.2648 4.4685 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 166 > 5.41513 > -9.94797 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4940 3.2397 -6.1283 N 0 0 1.0936 2.0633 -5.8291 C 0 0 -0.1816 3.9001 -5.1433 C 0 0 1.1279 1.4113 -4.6512 N 0 0 -0.2061 3.3031 -3.8736 C 0 0 0.4552 2.0948 -3.7115 C 0 0 -0.7863 3.6974 -2.6925 N 0 0 -0.4839 2.7503 -1.8295 C 0 0 0.2692 1.7569 -2.3967 N 0 0 -0.8102 5.1040 -5.4003 N 0 0 -2.3990 -0.6975 4.1762 P 0 0 -0.8864 -0.5802 4.7266 O 0 0 0.0122 -1.6150 5.5802 P 0 0 0.4709 -2.7181 4.4924 O 0 0 1.3274 -2.6245 3.1262 P 0 0 0.4478 0.2117 0.5515 C 0 0 3 0 0 0 1.2332 0.9214 -0.4262 O 0 0 -0.7641 -0.3403 -0.1976 C 0 0 3 0 0 0 0.7874 0.5643 -1.7480 C 0 0 3 0 0 0 -0.2029 -0.5827 -1.5812 C 0 0 3 0 0 0 1.3423 -0.8325 1.2166 C 0 0 0.6982 -1.3394 2.3743 O 0 0 2.7781 -2.1099 3.6237 O 0 0 1.3547 -3.8848 2.3115 O 0 0 1.3658 -0.7816 5.8745 O 0 0 -0.6535 -2.1800 6.8003 O 0 0 -2.5033 0.5025 3.0976 O 0 0 -3.4711 -0.6917 5.2251 O 0 0 -2.3743 -2.0213 3.2488 O 0 0 -1.2193 -0.6183 -2.5628 O 0 0 -1.2882 -1.5231 0.3709 O 0 0 1.6159 1.5820 -6.6489 H 0 0 -0.7833 2.7383 -0.7909 H 0 0 -1.3071 5.5935 -4.6684 H 0 0 -0.7710 5.4997 -6.3297 H 0 0 0.1140 0.9274 1.3121 H 0 0 -1.5693 0.4027 -0.2298 H 0 0 1.6653 0.2402 -2.3176 H 0 0 0.3187 -1.5475 -1.6051 H 0 0 1.5808 -1.6508 0.5286 H 0 0 2.2920 -0.3756 1.5160 H 0 0 3.3933 -2.7545 4.0337 H 0 0 1.3637 -0.1120 6.5913 H 0 0 -2.6474 1.4172 3.4206 H 0 0 -2.4149 -2.9013 3.6802 H 0 0 -0.7874 -0.7389 -3.4255 H 0 0 -1.9829 -1.8511 -0.2252 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 167 > 5.4288 > -9.9343 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1692 -1.0323 4.9676 N 0 0 3.4787 -2.0133 4.3394 C 0 0 4.4658 0.1062 4.2764 C 0 0 3.0155 -2.0404 3.0749 N 0 0 4.0267 0.1790 2.9456 C 0 0 3.3268 -0.9035 2.4333 C 0 0 4.1612 1.1611 1.9939 N 0 0 3.5590 0.6860 0.9247 C 0 0 3.0299 -0.5583 1.1422 N 0 0 5.1712 1.1342 4.8732 N 0 0 0.2827 3.1814 -0.4452 P 0 0 -1.1110 2.9237 -1.2157 O 0 0 -1.7023 3.5497 -2.5797 P 0 0 -1.1920 2.5800 -3.7608 O 0 0 -1.0730 0.9824 -3.9409 P 0 0 1.7373 -0.9655 -2.0426 C 0 0 3 0 0 0 1.5379 -0.5259 -0.6839 O 0 0 2.3046 -2.3802 -1.9462 C 0 0 3 0 0 0 2.3029 -1.3741 0.1934 C 0 0 3 0 0 0 3.1478 -2.2962 -0.6885 C 0 0 3 0 0 0 0.4288 -0.8398 -2.8060 C 0 0 0.1255 0.5446 -2.9495 O 0 0 -2.3977 0.3952 -3.2230 O 0 0 -0.8932 0.5369 -5.3639 O 0 0 -3.2863 3.2397 -2.4838 O 0 0 -1.3829 5.0020 -2.7885 O 0 0 0.3211 2.0101 0.6683 O 0 0 0.4459 4.5639 0.1161 O 0 0 1.4352 2.7467 -1.4890 O 0 0 4.3960 -1.7065 -1.0356 O 0 0 1.2798 -3.3533 -1.7855 O 0 0 3.2722 -2.8951 4.9364 H 0 0 3.4800 1.1959 -0.0257 H 0 0 5.4746 1.0415 5.8331 H 0 0 5.3893 1.9765 4.3583 H 0 0 2.4864 -0.2857 -2.4683 H 0 0 2.8792 -2.6376 -2.8413 H 0 0 1.5656 -1.9575 0.7580 H 0 0 3.3329 -3.2655 -0.2150 H 0 0 -0.3978 -1.3076 -2.2621 H 0 0 0.5173 -1.2913 -3.7990 H 0 0 -2.5340 0.5685 -2.2675 H 0 0 -3.5916 2.3192 -2.3441 H 0 0 0.2348 1.0775 0.3769 H 0 0 1.6874 3.3691 -2.2038 H 0 0 4.9575 -1.7216 -0.2420 H 0 0 0.7229 -3.0971 -1.0314 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 168 > 5.44354 > -9.91956 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1929 -1.4052 0.4312 N 0 0 5.1372 -0.6560 0.8257 C 0 0 6.0984 -2.1046 -0.7359 C 0 0 3.9488 -0.4891 0.2155 N 0 0 4.8945 -1.9988 -1.4504 C 0 0 3.8907 -1.1986 -0.9230 C 0 0 4.4950 -2.5526 -2.6409 N 0 0 3.2788 -2.0925 -2.8401 C 0 0 2.8495 -1.2907 -1.8130 N 0 0 7.1533 -2.8760 -1.1867 N 0 0 -3.9040 1.4789 0.1335 P 0 0 -3.1308 0.4437 1.0964 O 0 0 -2.7761 0.5125 2.6692 P 0 0 -1.8153 -0.7663 2.8999 O 0 0 -2.0234 -2.3205 2.5133 P 0 0 -0.1497 -0.7556 -0.1655 C 0 0 3 0 0 0 1.2191 -0.3688 -0.3764 O 0 0 -0.7672 -0.8290 -1.5547 C 0 0 3 0 0 0 1.5773 -0.5840 -1.7558 C 0 0 3 0 0 0 0.3960 -1.3102 -2.3944 C 0 0 3 0 0 0 -0.1612 -2.0473 0.6519 C 0 0 -1.4864 -2.4303 0.9908 O 0 0 -0.8982 -3.0883 3.3858 O 0 0 -3.4183 -2.8378 2.7142 O 0 0 -1.7536 1.7595 2.7767 O 0 0 -3.9593 0.5806 3.5890 O 0 0 -4.0611 0.6981 -1.2718 O 0 0 -3.2426 2.8218 0.0138 O 0 0 -5.4126 1.5370 0.7080 O 0 0 0.2427 -0.9264 -3.7506 O 0 0 -1.8787 -1.6957 -1.6369 O 0 0 5.2677 -0.1186 1.7588 H 0 0 2.6704 -2.3090 -3.7073 H 0 0 8.0062 -2.9221 -0.6460 H 0 0 7.0816 -3.3908 -2.0538 H 0 0 -0.6396 0.0326 0.4133 H 0 0 -1.0863 0.1686 -1.8815 H 0 0 1.7553 0.3945 -2.2187 H 0 0 0.4910 -2.4018 -2.3525 H 0 0 0.4472 -1.9177 1.5543 H 0 0 0.2993 -2.8692 0.0933 H 0 0 -1.0764 -3.2679 4.3335 H 0 0 -2.1143 2.6713 2.7562 H 0 0 -4.4870 -0.1854 -1.2786 H 0 0 -5.9175 0.7014 0.8019 H 0 0 -0.5670 -1.3484 -4.0846 H 0 0 -2.1614 -1.7249 -2.5666 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 169 > 5.48856 > -9.87454 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.6757 -0.5884 -1.9193 N 0 0 -5.5986 -0.8921 -0.6019 C 0 0 -4.6040 0.0069 -2.5186 C 0 0 -4.5769 -0.6867 0.2514 N 0 0 -3.4833 0.2647 -1.7140 C 0 0 -3.5467 -0.0994 -0.3773 C 0 0 -2.2670 0.8360 -2.0000 N 0 0 -1.6041 0.8187 -0.8629 C 0 0 -2.3362 0.2650 0.1521 N 0 0 -4.6353 0.3355 -3.8608 N 0 0 4.4916 -1.6161 -0.9055 P 0 0 4.2874 -0.2483 -1.7363 O 0 0 2.9488 0.5043 -2.2311 P 0 0 2.9246 1.9037 -1.4295 O 0 0 2.8211 2.2581 0.1409 P 0 0 0.2189 0.3686 2.4001 C 0 0 3 0 0 0 -0.9374 1.0556 1.8860 O 0 0 0.1673 -1.0063 1.7542 C 0 0 3 0 0 0 -1.9326 0.0688 1.5350 C 0 0 3 0 0 0 -1.3183 -1.3064 1.7949 C 0 0 3 0 0 0 1.4777 1.1770 2.1146 C 0 0 1.7192 1.2266 0.7152 O 0 0 4.2216 1.7228 0.7459 O 0 0 2.5416 3.7059 0.4249 O 0 0 3.3157 0.9561 -3.7400 O 0 0 1.6911 -0.3076 -2.1205 O 0 0 6.0783 -1.6391 -0.5961 O 0 0 3.9815 -2.8518 -1.5879 O 0 0 3.8354 -1.3338 0.5428 O 0 0 -1.6925 -1.7411 3.1009 O 0 0 0.9540 -1.9494 2.4491 O 0 0 -6.4787 -1.3640 -0.1788 H 0 0 -0.5995 1.1926 -0.7263 H 0 0 -5.4625 0.1339 -4.4056 H 0 0 -3.8395 0.7755 -4.3029 H 0 0 0.1033 0.2937 3.4891 H 0 0 0.4997 -0.9672 0.7107 H 0 0 -2.8122 0.2618 2.1599 H 0 0 -1.6134 -2.0875 1.0876 H 0 0 2.3449 0.7186 2.5999 H 0 0 1.3582 2.2003 2.4854 H 0 0 4.4795 0.7893 0.5941 H 0 0 4.1237 1.4914 -3.8908 H 0 0 6.4832 -0.8705 -0.1409 H 0 0 2.8619 -1.3952 0.6421 H 0 0 -2.6551 -1.8801 3.0954 H 0 0 0.7736 -2.8224 2.0608 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 170 > 5.50846 > -9.85464 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0774 -0.6546 0.1566 N 0 0 5.4332 -1.3713 1.1079 C 0 0 5.3431 -0.0773 -0.8381 C 0 0 4.1141 -1.6151 1.2303 N 0 0 3.9529 -0.2704 -0.8014 C 0 0 3.4294 -1.0290 0.2360 C 0 0 2.9504 0.1624 -1.6357 N 0 0 1.8420 -0.3250 -1.1202 C 0 0 2.0773 -1.0470 0.0190 N 0 0 5.9551 0.6609 -1.8339 N 0 0 -1.2952 3.4345 -2.6815 P 0 0 -2.6776 3.6658 -1.8871 O 0 0 -3.1024 3.5546 -0.3354 P 0 0 -4.0100 2.2207 -0.2810 O 0 0 -3.7816 0.7210 -0.8294 P 0 0 -1.2548 -1.6210 0.9688 C 0 0 3 0 0 0 -0.0322 -0.8469 1.0425 O 0 0 -0.8293 -3.0828 0.8763 C 0 0 3 0 0 0 1.0888 -1.7258 0.8343 C 0 0 3 0 0 0 0.5219 -2.9853 0.1982 C 0 0 3 0 0 0 -2.0458 -1.1536 -0.2484 C 0 0 -2.5130 0.1682 0.0050 O 0 0 -5.0337 -0.0896 -0.2020 O 0 0 -3.6614 0.6123 -2.3220 O 0 0 -1.7456 3.1151 0.4265 O 0 0 -3.7685 4.7759 0.2281 O 0 0 -0.8216 1.9539 -2.2397 O 0 0 -1.3888 3.6248 -4.1676 O 0 0 -0.2245 4.4027 -1.9559 O 0 0 1.3227 -4.1252 0.4332 O 0 0 -0.6645 -3.5972 2.1981 O 0 0 6.0665 -1.8070 1.8730 H 0 0 0.8511 -0.1907 -1.5293 H 0 0 6.9600 0.7735 -1.8283 H 0 0 5.4077 1.0889 -2.5680 H 0 0 -1.8176 -1.4098 1.8853 H 0 0 -1.5336 -3.7336 0.3501 H 0 0 1.5415 -1.9291 1.8120 H 0 0 0.3859 -2.8674 -0.8836 H 0 0 -2.9031 -1.8116 -0.4232 H 0 0 -1.4276 -1.1215 -1.1503 H 0 0 -5.1783 -0.0558 0.7676 H 0 0 -1.0682 3.7979 0.6190 H 0 0 -0.7260 1.7520 -1.2848 H 0 0 -0.2040 5.3527 -2.1990 H 0 0 2.1988 -3.9523 0.0488 H 0 0 -1.5406 -3.5977 2.6203 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 171 > 5.51252 > -9.85058 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4574 -1.0720 4.7262 N 0 0 0.1498 -2.0862 4.0659 C 0 0 -0.5469 0.1455 4.1169 C 0 0 0.7050 -2.0793 2.8387 N 0 0 0.0037 0.2590 2.8311 C 0 0 0.5918 -0.8669 2.2746 C 0 0 0.0837 1.3217 1.9652 N 0 0 0.7057 0.8533 0.9041 C 0 0 1.0225 -0.4719 1.0347 N 0 0 -1.1560 1.2122 4.7505 N 0 0 -3.1477 1.3827 0.3860 P 0 0 -2.1143 2.3694 -0.3651 O 0 0 -1.6212 2.4962 -1.8957 P 0 0 -0.9594 1.0658 -2.2426 O 0 0 -0.8450 0.2575 -3.6342 P 0 0 2.2358 -1.4512 -2.1931 C 0 0 3 0 0 0 2.0759 -0.5445 -1.0820 O 0 0 1.7016 -2.8138 -1.7385 C 0 0 3 0 0 0 1.7292 -1.3066 0.0838 C 0 0 3 0 0 0 0.9633 -2.5135 -0.4457 C 0 0 3 0 0 0 1.5299 -0.8434 -3.4031 C 0 0 0.1199 -0.9954 -3.3097 O 0 0 -2.3026 -0.4309 -3.7727 O 0 0 -0.4432 1.0896 -4.8176 O 0 0 -2.9964 2.5052 -2.7460 O 0 0 -0.7253 3.6702 -2.1655 O 0 0 -4.5448 1.6229 -0.3920 O 0 0 -3.2324 1.5714 1.8719 O 0 0 -2.7085 -0.0962 -0.0929 O 0 0 -0.3814 -2.1530 -0.7392 O 0 0 2.7969 -3.6880 -1.4684 O 0 0 0.1938 -3.0303 4.5980 H 0 0 0.9449 1.4325 0.0228 H 0 0 -1.5430 1.0894 5.6762 H 0 0 -1.2242 2.1122 4.2949 H 0 0 3.3104 -1.4943 -2.4065 H 0 0 1.0817 -3.3002 -2.4973 H 0 0 2.6678 -1.6097 0.5646 H 0 0 0.9579 -3.3430 0.2681 H 0 0 1.8484 -1.3562 -4.3160 H 0 0 1.7847 0.2183 -3.4935 H 0 0 -2.6364 -0.9812 -3.0326 H 0 0 -3.6305 1.7660 -2.6294 H 0 0 -5.3622 1.2173 -0.0323 H 0 0 -1.9393 -0.5269 0.3365 H 0 0 -0.8133 -2.9325 -1.1283 H 0 0 3.3845 -3.2590 -0.8239 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 172 > 5.51678 > -9.84632 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3672 -4.4159 2.5559 N 0 0 1.4136 -4.1651 1.6279 C 0 0 3.1043 -3.3730 3.0364 C 0 0 1.0629 -2.9869 1.0777 N 0 0 2.8170 -2.0976 2.5252 C 0 0 1.8121 -1.9905 1.5747 C 0 0 3.3587 -0.8639 2.7949 N 0 0 2.6953 -0.0243 2.0289 C 0 0 1.7534 -0.6577 1.2638 N 0 0 4.0863 -3.5790 3.9873 N 0 0 5.6528 4.0713 2.3383 P 0 0 5.2052 4.1089 0.7905 O 0 0 5.3799 3.0564 -0.4183 P 0 0 4.8078 3.8163 -1.7154 O 0 0 3.4201 4.5400 -2.0982 P 0 0 0.7989 2.1998 -0.3291 C 0 0 3 0 0 0 1.5403 0.9692 -0.4265 O 0 0 0.0426 2.0921 0.9830 C 0 0 3 0 0 0 0.8344 -0.0450 0.3206 C 0 0 3 0 0 0 -0.3623 0.6307 0.9886 C 0 0 3 0 0 0 1.7538 3.3828 -0.3854 C 0 0 2.2433 3.5006 -1.7165 O 0 0 3.3034 5.7493 -1.0301 O 0 0 3.3760 4.9970 -3.5294 O 0 0 6.9759 3.0396 -0.6794 O 0 0 4.7860 1.7005 -0.1717 O 0 0 5.0466 2.6781 2.8901 O 0 0 5.2436 5.2738 3.1381 O 0 0 7.2450 3.8002 2.3129 O 0 0 -1.5147 0.4427 0.1689 O 0 0 -1.0540 2.9794 1.0385 O 0 0 0.8586 -5.0306 1.2824 H 0 0 2.8550 1.0439 1.9908 H 0 0 4.2606 -4.5132 4.3321 H 0 0 4.6311 -2.8044 4.3415 H 0 0 0.1124 2.2430 -1.1847 H 0 0 0.7093 2.3004 1.8281 H 0 0 0.5303 -0.8164 -0.3957 H 0 0 -0.6030 0.2595 1.9895 H 0 0 2.5933 3.2425 0.2993 H 0 0 1.2296 4.3091 -0.1311 H 0 0 3.3895 5.5553 -0.0726 H 0 0 7.4352 3.8878 -0.8575 H 0 0 5.2832 1.8439 2.4315 H 0 0 7.8513 4.5518 2.1412 H 0 0 -1.7172 -0.5086 0.1669 H 0 0 -1.5578 2.7702 1.8434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 173 > 5.51765 > -9.84545 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2397 3.4017 -0.7637 N 0 0 2.1180 2.8090 0.4476 C 0 0 1.8724 2.7014 -1.8757 C 0 0 1.6663 1.5739 0.7398 N 0 0 1.3870 1.3991 -1.6798 C 0 0 1.3141 0.9222 -0.3794 C 0 0 0.9469 0.4471 -2.5675 N 0 0 0.6134 -0.5866 -1.8242 C 0 0 0.8102 -0.3471 -0.4906 N 0 0 1.9792 3.2630 -3.1344 N 0 0 1.9772 -11.1315 0.3510 P 0 0 0.9468 -10.0822 -0.3101 O 0 0 1.0928 -8.5169 -0.6735 P 0 0 -0.3661 -8.0891 -1.2141 O 0 0 -0.9550 -6.6739 -1.7224 P 0 0 -0.1713 -3.4642 0.3802 C 0 0 3 0 0 0 -0.5755 -2.0882 0.2911 O 0 0 1.3384 -3.4524 0.1879 C 0 0 3 0 0 0 0.5577 -1.2552 0.6160 C 0 0 3 0 0 0 1.7318 -2.1835 0.9181 C 0 0 3 0 0 0 -0.9198 -4.2872 -0.6571 C 0 0 -0.5616 -5.6536 -0.5311 O 0 0 0.0474 -6.2603 -2.9230 O 0 0 -2.4092 -6.6903 -2.0924 O 0 0 1.1889 -7.8003 0.7725 O 0 0 2.2255 -8.1947 -1.6040 O 0 0 2.4431 -10.4504 1.7399 O 0 0 1.4202 -12.5171 0.5106 O 0 0 3.3005 -11.0610 -0.5729 O 0 0 1.7767 -2.4268 2.3234 O 0 0 1.9581 -4.6097 0.7071 O 0 0 2.4255 3.4114 1.2956 H 0 0 0.2283 -1.5243 -2.2007 H 0 0 2.3351 4.2039 -3.2337 H 0 0 1.7045 2.7416 -3.9560 H 0 0 -0.4225 -3.8390 1.3811 H 0 0 1.5882 -3.3643 -0.8763 H 0 0 0.2712 -0.6459 1.4806 H 0 0 2.7122 -1.8034 0.6150 H 0 0 -2.0009 -4.1870 -0.5115 H 0 0 -0.6981 -3.9304 -1.6693 H 0 0 -0.0588 -6.6918 -3.7974 H 0 0 0.4826 -7.9689 1.4319 H 0 0 2.8287 -9.5486 1.7200 H 0 0 3.7330 -10.1925 -0.7173 H 0 0 1.9919 -1.5835 2.7571 H 0 0 2.9196 -4.4776 0.6469 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 174 > 5.53024 > -9.83286 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0523 -1.8209 -3.8255 N 0 0 6.0522 -0.9841 -4.1907 C 0 0 6.8578 -2.6464 -2.7564 C 0 0 4.8350 -0.8323 -3.6343 N 0 0 5.6181 -2.5660 -2.1030 C 0 0 4.6874 -1.6585 -2.5869 C 0 0 5.1113 -3.2450 -1.0212 N 0 0 3.8978 -2.7636 -0.8514 C 0 0 3.5955 -1.7951 -1.7704 N 0 0 7.8473 -3.5206 -2.3475 N 0 0 -4.5088 2.3521 -0.6391 P 0 0 -3.5651 1.2571 0.0766 O 0 0 -3.8573 0.1341 1.1970 P 0 0 -2.3981 -0.4952 1.4855 O 0 0 -1.0057 0.1702 1.9620 P 0 0 0.4209 -1.3743 -0.6122 C 0 0 3 0 0 0 1.7720 -0.8818 -0.5845 O 0 0 0.4014 -2.4015 -1.7325 C 0 0 3 0 0 0 2.3506 -1.0555 -1.8964 C 0 0 3 0 0 0 1.3118 -1.7650 -2.7652 C 0 0 3 0 0 0 0.0476 -1.9596 0.7420 C 0 0 0.1066 -0.9894 1.7826 O 0 0 -0.6660 1.2341 0.7926 O 0 0 -1.0504 0.7776 3.3347 O 0 0 -4.1680 0.9899 2.5326 O 0 0 -4.9072 -0.8745 0.8352 O 0 0 -5.1792 3.1549 0.5929 O 0 0 -3.8170 3.2109 -1.6565 O 0 0 -5.7344 1.4740 -1.2233 O 0 0 0.6097 -0.8010 -3.5483 O 0 0 -0.8986 -2.6670 -2.2142 O 0 0 6.2612 -0.3511 -5.0463 H 0 0 3.2037 -3.0811 -0.0853 H 0 0 8.7257 -3.5497 -2.8468 H 0 0 7.7003 -4.1315 -1.5554 H 0 0 -0.2397 -0.5340 -0.8471 H 0 0 0.8445 -3.3453 -1.3926 H 0 0 2.5997 -0.0572 -2.2739 H 0 0 1.7310 -2.4960 -3.4630 H 0 0 0.7588 -2.7447 1.0202 H 0 0 -0.9485 -2.4118 0.7192 H 0 0 0.0456 1.8919 0.9432 H 0 0 -5.0540 1.3969 2.6388 H 0 0 -4.6508 3.8404 1.0543 H 0 0 -6.3954 1.9094 -1.8024 H 0 0 0.2963 -0.0919 -2.9622 H 0 0 -1.2729 -1.8319 -2.5424 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 175 > 5.53215 > -9.83095 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2324 -5.3276 -5.0520 N 0 0 1.0427 -4.9323 -3.7713 C 0 0 1.0963 -4.4056 -6.0479 C 0 0 0.7248 -3.7096 -3.3060 N 0 0 0.7655 -3.0954 -5.6663 C 0 0 0.6006 -2.8318 -4.3130 C 0 0 0.5596 -1.9590 -6.4101 N 0 0 0.2746 -1.0236 -5.5307 C 0 0 0.2892 -1.5006 -4.2443 N 0 0 1.2784 -4.7603 -7.3716 N 0 0 -2.3489 -0.2578 3.1941 P 0 0 -1.0211 0.2254 3.9700 O 0 0 0.4379 0.6682 3.4437 P 0 0 0.8938 -0.5004 2.4275 O 0 0 2.2214 -0.6451 1.5188 P 0 0 0.0378 -1.2693 -0.8161 C 0 0 3 0 0 0 0.8563 -1.0953 -1.9858 O 0 0 -1.3181 -1.6889 -1.3615 C 0 0 3 0 0 0 -0.0017 -0.6915 -3.0730 C 0 0 3 0 0 0 -1.4474 -0.8048 -2.5872 C 0 0 3 0 0 0 0.6594 -2.2996 0.1149 C 0 0 1.9563 -1.9231 0.5647 O 0 0 2.1420 0.6163 0.5090 O 0 0 3.5080 -0.7196 2.2895 O 0 0 0.1257 1.9196 2.4682 O 0 0 1.4253 0.9668 4.5343 O 0 0 -1.9999 -1.7670 2.7332 O 0 0 -2.7960 0.6405 2.0778 O 0 0 -3.4482 -0.4739 4.3581 O 0 0 -1.8934 0.5003 -2.2222 O 0 0 -2.3678 -1.5220 -0.4330 O 0 0 1.1635 -5.7058 -3.0205 H 0 0 0.0489 0.0084 -5.7632 H 0 0 1.1758 -4.0751 -8.1078 H 0 0 1.5152 -5.7148 -7.6052 H 0 0 -0.0347 -0.3021 -0.3065 H 0 0 -1.2986 -2.7394 -1.6724 H 0 0 0.2648 0.3426 -3.3233 H 0 0 -2.1450 -1.1963 -3.3340 H 0 0 0.7865 -3.2519 -0.4103 H 0 0 0.0221 -2.4873 0.9838 H 0 0 2.4416 1.4949 0.8257 H 0 0 -0.5075 1.7968 1.7291 H 0 0 -1.7124 -2.4157 3.4102 H 0 0 -3.9107 0.3093 4.7254 H 0 0 -2.8084 0.4139 -1.9046 H 0 0 -2.3277 -0.6134 -0.0896 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 176 > 5.54416 > -9.81894 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1857 0.6868 2.1830 N 0 0 2.0295 0.0238 2.4165 C 0 0 3.7450 0.6078 0.9417 C 0 0 1.3089 -0.7351 1.5699 N 0 0 3.0692 -0.1630 -0.0175 C 0 0 1.8854 -0.7819 0.3590 C 0 0 3.3703 -0.4513 -1.3250 N 0 0 2.4001 -1.2407 -1.7319 C 0 0 1.4526 -1.4450 -0.7610 N 0 0 4.9282 1.2625 0.6553 N 0 0 0.0469 3.0825 -0.5950 P 0 0 -1.1909 3.4861 0.3571 O 0 0 -1.8573 2.7696 1.6411 P 0 0 -2.4504 1.3874 1.0518 O 0 0 -3.0429 0.0906 1.8139 P 0 0 -2.0289 -2.2924 -0.5236 C 0 0 3 0 0 0 -0.7525 -1.8601 -0.0020 O 0 0 -1.7462 -2.9155 -1.8944 C 0 0 3 0 0 0 0.2941 -2.3101 -0.8796 C 0 0 3 0 0 0 -0.3662 -2.4054 -2.2531 C 0 0 3 0 0 0 -2.9479 -1.0744 -0.5928 C 0 0 -3.6140 -0.8731 0.6504 O 0 0 -1.7224 -0.6655 2.3561 O 0 0 -4.0397 0.4150 2.8893 O 0 0 -0.5815 2.3005 2.5155 O 0 0 -2.8478 3.6190 2.3818 O 0 0 -0.4393 1.7259 -1.3235 O 0 0 1.3671 2.9820 0.1111 O 0 0 0.0138 4.1784 -1.7818 O 0 0 -0.4883 -1.1346 -2.8822 O 0 0 -1.6766 -4.3340 -1.7571 O 0 0 1.6303 0.1189 3.4205 H 0 0 2.3351 -1.6881 -2.7143 H 0 0 5.3841 1.8081 1.3738 H 0 0 5.3407 1.2033 -0.2658 H 0 0 -2.4312 -3.0294 0.1810 H 0 0 -2.5079 -2.6840 -2.6451 H 0 0 0.6101 -3.3011 -0.5295 H 0 0 0.1841 -3.0707 -2.9255 H 0 0 -3.7414 -1.2392 -1.3282 H 0 0 -2.4119 -0.1658 -0.8730 H 0 0 -1.8252 -1.3955 3.0029 H 0 0 -0.7315 1.9268 3.4098 H 0 0 -1.2844 1.7366 -1.8211 H 0 0 0.7591 4.2093 -2.4187 H 0 0 -0.7394 -0.4797 -2.2107 H 0 0 -2.5608 -4.6440 -1.4963 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 177 > 5.54825 > -9.81485 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4753 1.2983 -0.4644 N 0 0 2.2169 1.1100 -0.9254 C 0 0 4.1477 0.2316 0.0540 C 0 0 1.4865 -0.0213 -0.9450 N 0 0 3.4791 -1.0025 0.0643 C 0 0 2.1852 -1.0472 -0.4365 C 0 0 3.8751 -2.2454 0.4944 N 0 0 2.8484 -3.0315 0.2558 C 0 0 1.7970 -2.3536 -0.3076 N 0 0 5.4334 0.3736 0.5408 N 0 0 -0.6514 3.6593 0.6162 P 0 0 -1.6145 3.3002 1.8611 O 0 0 -3.2014 3.0016 1.8915 P 0 0 -3.3105 1.5018 1.3003 O 0 0 -2.8226 0.0781 1.8870 P 0 0 -1.5916 -2.0239 -0.9395 C 0 0 3 0 0 0 -0.5187 -2.2108 0.0002 O 0 0 -0.9198 -1.9802 -2.3002 C 0 0 3 0 0 0 0.5265 -2.9540 -0.6555 C 0 0 3 0 0 0 0.1577 -3.0365 -2.1397 C 0 0 3 0 0 0 -2.3613 -0.7606 -0.5860 C 0 0 -2.9971 -0.9703 0.6703 O 0 0 -1.2242 0.2456 2.0701 O 0 0 -3.5331 -0.3345 3.1450 O 0 0 -3.5199 2.8150 3.4651 O 0 0 -4.0550 4.0164 1.1900 O 0 0 -0.9223 5.2262 0.3329 O 0 0 -0.8327 2.7713 -0.5798 O 0 0 0.8293 3.6382 1.2622 O 0 0 1.2438 -2.8488 -3.0269 O 0 0 -1.8143 -2.3262 -3.3419 O 0 0 1.7361 1.9902 -1.3367 H 0 0 2.8075 -4.0908 0.4706 H 0 0 5.9284 -0.4175 0.9291 H 0 0 5.8805 1.2801 0.5147 H 0 0 -2.2591 -2.8915 -0.8528 H 0 0 -0.4866 -1.0005 -2.5271 H 0 0 0.5158 -3.9622 -0.2235 H 0 0 -0.2581 -4.0280 -2.3570 H 0 0 -3.1413 -0.5550 -1.3252 H 0 0 -1.6951 0.1050 -0.5358 H 0 0 -0.6751 0.5518 1.3179 H 0 0 -3.5948 3.6121 4.0312 H 0 0 -0.5228 5.6410 -0.4610 H 0 0 1.0105 4.1921 2.0507 H 0 0 1.5268 -1.9203 -2.9768 H 0 0 -2.5244 -1.6624 -3.3521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 178 > 5.5536 > -9.8095 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.7156 -1.9968 -3.2572 N 0 0 -3.7086 -1.1852 -3.6582 C 0 0 -4.8605 -2.2510 -1.9243 C 0 0 -2.7812 -0.5599 -2.9079 N 0 0 -3.9421 -1.6438 -1.0533 C 0 0 -2.9592 -0.8368 -1.6067 C 0 0 -3.8151 -1.6889 0.3142 N 0 0 -2.7788 -0.9250 0.5878 C 0 0 -2.2226 -0.3876 -0.5422 N 0 0 -5.8727 -3.0737 -1.4661 N 0 0 2.6267 0.0740 -2.8599 P 0 0 2.2544 -1.0339 -1.7496 O 0 0 3.0017 -1.4736 -0.3885 P 0 0 3.0772 -0.1026 0.4607 O 0 0 3.1346 0.1968 2.0455 P 0 0 0.2585 1.1680 1.1752 C 0 0 3 0 0 0 -0.0965 0.0533 0.3412 O 0 0 -0.9354 2.1059 1.1244 C 0 0 3 0 0 0 -1.0748 0.4962 -0.6199 C 0 0 3 0 0 0 -1.3493 1.9711 -0.3261 C 0 0 3 0 0 0 0.5919 0.6895 2.5826 C 0 0 1.6784 -0.2322 2.6000 O 0 0 4.1073 -0.9643 2.6140 O 0 0 3.5692 1.5891 2.4029 O 0 0 1.8768 -2.3432 0.3811 O 0 0 4.3178 -2.1696 -0.5721 O 0 0 1.4491 -0.0786 -3.9572 O 0 0 4.0118 -0.0377 -3.4270 O 0 0 2.2992 1.4924 -2.1593 O 0 0 -2.6948 2.3464 -0.5431 O 0 0 -0.5551 3.4296 1.4473 O 0 0 -3.6412 -1.0173 -4.7276 H 0 0 -2.3936 -0.7292 1.5789 H 0 0 -6.5123 -3.4947 -2.1261 H 0 0 -5.9743 -3.2629 -0.4781 H 0 0 1.1374 1.6472 0.7279 H 0 0 -1.7411 1.7964 1.8001 H 0 0 -0.6344 0.3765 -1.6154 H 0 0 -0.7172 2.6039 -0.9621 H 0 0 -0.2647 0.1629 3.0156 H 0 0 0.8369 1.5319 3.2375 H 0 0 3.8883 -1.9008 2.4220 H 0 0 1.7168 -3.2679 0.0969 H 0 0 0.5152 -0.0119 -3.6648 H 0 0 2.9442 1.8657 -1.5212 H 0 0 -2.7927 3.2697 -0.2547 H 0 0 -1.3299 3.9997 1.3062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 179 > 5.59738 > -9.76572 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4581 3.5149 1.8008 N 0 0 2.9002 2.2820 1.8218 C 0 0 2.9499 4.4478 0.9454 C 0 0 1.8710 1.8117 1.0924 N 0 0 1.8698 4.0566 0.1388 C 0 0 1.3990 2.7568 0.2656 C 0 0 1.1460 4.7447 -0.8043 N 0 0 0.2532 3.8841 -1.2426 C 0 0 0.3654 2.6629 -0.6271 N 0 0 3.4857 5.7204 0.8860 N 0 0 -1.3679 -3.0229 -3.4792 P 0 0 -1.8616 -4.3010 -2.6273 O 0 0 -1.8192 -4.6242 -1.0452 P 0 0 -0.2626 -4.4335 -0.6669 O 0 0 0.5026 -4.1890 0.7319 P 0 0 -0.2786 -0.6715 -0.1613 C 0 0 3 0 0 0 0.3277 0.3377 -0.9822 O 0 0 -1.0581 0.0827 0.9038 C 0 0 3 0 0 0 -0.4878 1.5244 -0.9101 C 0 0 3 0 0 0 -1.6022 1.2454 0.1006 C 0 0 3 0 0 0 0.7843 -1.6104 0.3855 C 0 0 0.1737 -2.6563 1.1287 O 0 0 -0.3578 -5.0468 1.7992 O 0 0 1.9651 -4.5297 0.7080 O 0 0 -2.5483 -3.3450 -0.3804 O 0 0 -2.4102 -5.9495 -0.6637 O 0 0 -2.4215 -1.8603 -3.0885 O 0 0 0.0702 -2.6417 -3.2803 O 0 0 -1.7582 -3.3739 -5.0072 O 0 0 -1.9186 2.3578 0.9144 O 0 0 -2.1107 -0.6916 1.4471 O 0 0 3.3430 1.5800 2.5201 H 0 0 -0.4950 4.0862 -1.9970 H 0 0 4.2641 5.9629 1.4835 H 0 0 3.1076 6.4115 0.2522 H 0 0 -0.9689 -1.2482 -0.7873 H 0 0 -0.4258 0.4355 1.7256 H 0 0 -0.9157 1.6827 -1.9072 H 0 0 -2.5172 0.9485 -0.4274 H 0 0 1.3824 -2.0168 -0.4385 H 0 0 1.4800 -1.0787 1.0427 H 0 0 -1.3199 -4.8754 1.8814 H 0 0 -2.7297 -3.3482 0.5833 H 0 0 -3.3801 -2.0302 -3.2075 H 0 0 -1.1748 -3.9727 -5.5201 H 0 0 -2.5608 2.0587 1.5805 H 0 0 -1.7107 -1.4716 1.8680 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 180 > 5.60134 > -9.76176 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6513 -2.4931 2.9560 N 0 0 4.3153 -2.4786 2.7394 C 0 0 6.4891 -2.3690 1.8865 C 0 0 3.6534 -2.3548 1.5739 N 0 0 5.8955 -2.2333 0.6215 C 0 0 4.5090 -2.2346 0.5479 C 0 0 6.4464 -2.0933 -0.6289 N 0 0 5.4195 -2.0147 -1.4468 C 0 0 4.2211 -2.0929 -0.7830 N 0 0 7.8611 -2.3790 2.0564 N 0 0 -4.2942 2.9302 3.3512 P 0 0 -3.4999 1.6814 2.7062 O 0 0 -3.9171 0.6599 1.5274 P 0 0 -2.6813 -0.3782 1.4871 O 0 0 -2.4278 -1.6969 0.5888 P 0 0 0.8112 -1.9354 -0.4479 C 0 0 3 0 0 0 2.0386 -1.2162 -0.6498 O 0 0 1.1804 -3.4076 -0.5340 C 0 0 3 0 0 0 2.9242 -2.0447 -1.4313 C 0 0 3 0 0 0 2.2153 -3.3849 -1.6402 C 0 0 3 0 0 0 0.1768 -1.5222 0.8724 C 0 0 -1.0096 -2.2597 1.1245 O 0 0 -3.4920 -2.7590 1.1848 O 0 0 -2.5294 -1.4776 -0.8921 O 0 0 -5.1135 -0.2069 2.1830 O 0 0 -4.2437 1.2999 0.2105 O 0 0 -3.2167 3.5827 4.3629 O 0 0 -5.6221 2.5928 3.9615 O 0 0 -4.3590 3.9985 2.1395 O 0 0 3.0665 -4.5136 -1.6156 O 0 0 0.0614 -4.2011 -0.8827 O 0 0 3.6964 -2.5804 3.6243 H 0 0 5.4811 -1.9042 -2.5211 H 0 0 8.2489 -2.4775 2.9847 H 0 0 8.4808 -2.2865 1.2629 H 0 0 0.1284 -1.6766 -1.2671 H 0 0 1.5987 -3.7878 0.4041 H 0 0 3.0672 -1.5421 -2.3954 H 0 0 1.7128 -3.3854 -2.6156 H 0 0 -0.0353 -0.4469 0.8746 H 0 0 0.8677 -1.6972 1.7036 H 0 0 -3.5989 -3.6233 0.7335 H 0 0 -6.0087 0.1898 2.2416 H 0 0 -3.0726 3.1632 5.2377 H 0 0 -4.8861 4.8172 2.2578 H 0 0 3.4119 -4.6203 -0.7134 H 0 0 0.3837 -5.1057 -1.0352 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 181 > 5.62206 > -9.74104 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4809 3.3390 1.2557 N 0 0 3.9018 2.1216 1.1354 C 0 0 3.8014 4.4331 0.8069 C 0 0 2.6996 1.8085 0.6155 N 0 0 2.5337 4.2135 0.2449 C 0 0 2.0631 2.9085 0.1855 C 0 0 1.6148 5.0849 -0.2869 N 0 0 0.6059 4.3291 -0.6611 C 0 0 0.8278 3.0007 -0.3978 N 0 0 4.3497 5.6981 0.9081 N 0 0 -5.3920 -2.9288 -1.3062 P 0 0 -3.7956 -2.8722 -1.0793 O 0 0 -2.6505 -3.9893 -1.2951 P 0 0 -1.3251 -3.2635 -0.7294 O 0 0 0.1941 -3.7807 -0.5566 P 0 0 0.1708 -0.3680 -0.5680 C 0 0 3 0 0 0 0.5926 0.8202 -1.2571 O 0 0 -0.2652 0.0980 0.8125 C 0 0 3 0 0 0 -0.1188 1.9421 -0.6952 C 0 0 3 0 0 0 -0.9388 1.4149 0.4845 C 0 0 3 0 0 0 1.2970 -1.3917 -0.5591 C 0 0 0.9429 -2.5509 0.1797 O 0 0 0.0702 -4.8859 0.6180 O 0 0 0.8379 -4.2797 -1.8170 O 0 0 -2.9846 -5.0959 -0.1652 O 0 0 -2.5293 -4.5230 -2.6917 O 0 0 -5.5485 -3.0929 -2.9062 O 0 0 -6.0971 -3.9759 -0.4944 O 0 0 -5.8915 -1.4178 -1.0287 O 0 0 -0.9639 2.2927 1.5931 O 0 0 -1.1568 -0.8090 1.4347 O 0 0 4.4858 1.2872 1.5085 H 0 0 -0.3059 4.6840 -1.1222 H 0 0 3.8441 6.5077 0.5748 H 0 0 5.2656 5.8146 1.3198 H 0 0 -0.6858 -0.7836 -1.1125 H 0 0 0.5840 0.2519 1.4867 H 0 0 -0.7884 2.3208 -1.4767 H 0 0 -1.9765 1.2479 0.1700 H 0 0 2.1974 -0.9652 -0.1042 H 0 0 1.5765 -1.6632 -1.5834 H 0 0 0.8585 -5.4228 0.8463 H 0 0 -3.7215 -5.7244 -0.3211 H 0 0 -5.1108 -2.4417 -3.4946 H 0 0 -6.8547 -1.2356 -0.9959 H 0 0 -1.4193 1.8332 2.3191 H 0 0 -1.9009 -0.9696 0.8297 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 182 > 5.70665 > -9.65645 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0612 0.2407 3.5216 N 0 0 -1.5087 0.8609 2.4531 C 0 0 -1.5509 -0.9615 3.9168 C 0 0 -0.4846 0.4521 1.6814 N 0 0 -0.4770 -1.4764 3.1737 C 0 0 -0.0155 -0.7348 2.0973 C 0 0 0.2534 -2.6294 3.3089 N 0 0 1.1419 -2.5899 2.3380 C 0 0 1.0096 -1.4747 1.5553 N 0 0 -2.0785 -1.6313 5.0050 N 0 0 -1.5937 4.7739 -1.3804 P 0 0 -0.3965 3.8621 -1.9615 O 0 0 0.3333 2.5485 -1.3731 P 0 0 -0.7938 1.3938 -1.4202 O 0 0 -1.5721 0.7077 -2.6562 P 0 0 1.1636 -1.3403 -1.8408 C 0 0 3 0 0 0 0.9091 -0.6337 -0.6162 O 0 0 1.8957 -2.6101 -1.4240 C 0 0 3 0 0 0 1.8176 -1.0759 0.4125 C 0 0 3 0 0 0 2.7124 -2.1351 -0.2396 C 0 0 3 0 0 0 -0.1538 -1.5654 -2.5704 C 0 0 -0.5565 -0.3903 -3.2669 O 0 0 -2.7540 -0.1315 -1.9396 O 0 0 -2.0725 1.7000 -3.6679 O 0 0 1.3640 2.1353 -2.5482 O 0 0 0.9751 2.7433 -0.0303 O 0 0 -2.7877 3.7226 -1.0908 O 0 0 -1.9920 5.9230 -2.2604 O 0 0 -1.1124 5.2057 0.1001 O 0 0 3.8934 -1.4998 -0.7315 O 0 0 0.9974 -3.6353 -1.0189 O 0 0 -1.9511 1.8138 2.1832 H 0 0 1.8917 -3.3494 2.1712 H 0 0 -2.8525 -1.2260 5.5136 H 0 0 -1.6990 -2.5216 5.2970 H 0 0 1.8254 -0.6990 -2.4356 H 0 0 2.5065 -3.0001 -2.2441 H 0 0 2.3964 -0.2058 0.7448 H 0 0 3.0295 -2.9458 0.4184 H 0 0 -0.9432 -1.8864 -1.8864 H 0 0 -0.0298 -2.3419 -3.3319 H 0 0 -2.5439 -0.7183 -1.1829 H 0 0 1.0195 2.0016 -3.4568 H 0 0 -2.6099 2.9512 -0.5116 H 0 0 -0.4788 5.9483 0.1948 H 0 0 4.3879 -1.1707 0.0385 H 0 0 0.3713 -3.2631 -0.3759 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 183 > 5.74669 > -9.61641 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8856 -4.1273 5.7921 N 0 0 1.0760 -2.7913 5.9041 C 0 0 0.2740 -4.6104 4.6720 C 0 0 0.7372 -1.8168 5.0384 N 0 0 -0.1197 -3.6737 3.7039 C 0 0 0.1379 -2.3340 3.9545 C 0 0 -0.7415 -3.8258 2.4882 N 0 0 -0.8568 -2.6060 2.0072 C 0 0 -0.3448 -1.6657 2.8605 N 0 0 0.0596 -5.9663 4.5106 N 0 0 1.4027 4.3540 -5.3081 P 0 0 -0.1920 4.2880 -5.0785 O 0 0 -1.0910 3.5624 -3.9520 P 0 0 -0.6032 2.0247 -3.9608 O 0 0 -1.0262 0.7543 -3.0600 P 0 0 -1.0393 1.0898 0.8572 C 0 0 3 0 0 0 -1.4494 0.1881 1.9075 O 0 0 0.4090 1.4655 1.1605 C 0 0 3 0 0 0 -0.2893 -0.2297 2.6518 C 0 0 3 0 0 0 0.9256 0.2196 1.8524 C 0 0 3 0 0 0 -1.2169 0.3796 -0.4810 C 0 0 -0.8953 1.2733 -1.5352 O 0 0 -2.6221 0.6390 -3.2972 O 0 0 -0.2619 -0.5002 -3.3709 O 0 0 -0.5046 4.1440 -2.5618 O 0 0 -2.5700 3.7507 -4.1265 O 0 0 1.8020 2.8401 -5.7116 O 0 0 2.1883 4.9111 -4.1568 O 0 0 1.5846 5.1653 -6.6932 O 0 0 2.0476 0.4893 2.6684 O 0 0 0.4275 2.5840 2.0481 O 0 0 1.5675 -2.4641 6.8140 H 0 0 -1.2986 -2.3527 1.0535 H 0 0 0.3584 -6.6091 5.2313 H 0 0 -0.3923 -6.3216 3.6789 H 0 0 -1.6889 1.9721 0.8945 H 0 0 0.9975 1.7435 0.2821 H 0 0 -0.3360 0.2463 3.6385 H 0 0 1.2111 -0.5291 1.1034 H 0 0 -2.2540 0.0440 -0.5917 H 0 0 -0.5812 -0.5093 -0.5506 H 0 0 -3.1838 1.4251 -3.1283 H 0 0 0.4560 4.0617 -2.3814 H 0 0 1.3403 2.4132 -6.4643 H 0 0 1.5204 6.1439 -6.6811 H 0 0 2.2748 -0.3327 3.1354 H 0 0 -0.1412 2.3851 2.8107 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 184 > 5.74707 > -9.61603 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8681 -4.9101 1.0714 N 0 0 -2.5391 -3.9735 0.3600 C 0 0 -0.7295 -4.5434 1.7281 C 0 0 -2.2404 -2.6714 0.1895 N 0 0 -0.3300 -3.2026 1.6151 C 0 0 -1.1142 -2.3549 0.8472 C 0 0 0.7406 -2.5217 2.1430 N 0 0 0.6107 -1.2866 1.7063 C 0 0 -0.4918 -1.1362 0.9091 N 0 0 -0.0113 -5.4634 2.4686 N 0 0 0.8477 6.1678 6.2471 P 0 0 1.6673 5.6293 4.9664 O 0 0 2.1128 4.1390 4.5391 P 0 0 2.9672 4.3359 3.1849 O 0 0 2.5703 4.9142 1.7312 P 0 0 0.0410 2.1868 0.4652 C 0 0 3 0 0 0 0.2005 0.8770 -0.1019 O 0 0 -0.9012 1.9996 1.6456 C 0 0 3 0 0 0 -0.9476 0.0773 0.2518 C 0 0 3 0 0 0 -1.8542 0.9385 1.1297 C 0 0 3 0 0 0 1.4008 2.7541 0.8438 C 0 0 1.2509 4.0937 1.2865 O 0 0 1.9946 6.3907 2.0551 O 0 0 3.6914 4.9042 0.7322 O 0 0 3.2358 3.7510 5.6356 O 0 0 0.9849 3.1549 4.4348 O 0 0 0.6613 7.7435 5.9409 O 0 0 1.4871 5.8560 7.5687 O 0 0 -0.6406 5.5675 6.0624 O 0 0 -2.8819 1.5150 0.3257 O 0 0 -1.5482 3.1903 2.0401 O 0 0 -3.4372 -4.3208 -0.1394 H 0 0 1.2830 -0.4715 1.9361 H 0 0 -0.3323 -6.4204 2.5242 H 0 0 0.8329 -5.1896 2.9529 H 0 0 -0.4155 2.8403 -0.2893 H 0 0 -0.3535 1.6006 2.5070 H 0 0 -1.4342 -0.2208 -0.6840 H 0 0 -2.3510 0.3921 1.9370 H 0 0 2.0690 2.7322 -0.0241 H 0 0 1.8729 2.1549 1.6302 H 0 0 1.2660 6.4843 2.7048 H 0 0 4.0014 4.3509 5.7621 H 0 0 0.2507 8.0157 5.0927 H 0 0 -1.2913 5.6820 6.7874 H 0 0 -2.4707 1.9492 -0.4403 H 0 0 -2.0690 3.5131 1.2852 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 185 > 5.77362 > -9.58948 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6872 -2.2075 -2.9037 N 0 0 -0.1488 -1.9568 -1.6884 C 0 0 -1.8751 -1.6213 -3.2236 C 0 0 -0.6216 -1.1706 -0.7019 N 0 0 -2.4653 -0.7974 -2.2527 C 0 0 -1.7972 -0.6238 -1.0471 C 0 0 -3.6402 -0.0882 -2.2633 N 0 0 -3.6932 0.4975 -1.0879 C 0 0 -2.6025 0.2007 -0.3075 N 0 0 -2.4647 -1.8425 -4.4540 N 0 0 0.9726 2.1803 -2.8219 P 0 0 1.5209 0.9248 -1.9666 O 0 0 3.0270 0.4905 -1.5782 P 0 0 3.5473 1.6608 -0.6001 O 0 0 3.0569 2.1753 0.8475 P 0 0 -0.6094 1.6716 2.1425 C 0 0 3 0 0 0 -1.4177 1.7744 0.9598 O 0 0 -0.5237 0.1791 2.4037 C 0 0 3 0 0 0 -2.4049 0.7205 1.0281 C 0 0 3 0 0 0 -1.9631 -0.2333 2.1481 C 0 0 3 0 0 0 0.7166 2.3948 1.9708 C 0 0 1.4748 1.8367 0.9070 O 0 0 3.7106 1.1056 1.8695 O 0 0 3.4178 3.6039 1.1388 O 0 0 2.8198 -0.7743 -0.5940 O 0 0 3.9167 0.2199 -2.7563 O 0 0 -0.6289 2.0937 -2.6258 O 0 0 1.4259 2.2227 -4.2510 O 0 0 1.3815 3.4645 -1.9297 O 0 0 -2.0931 -1.6030 1.8302 O 0 0 -0.1271 -0.0824 3.7361 O 0 0 0.7914 -2.4573 -1.4841 H 0 0 -4.4901 1.1447 -0.7468 H 0 0 -2.0082 -2.4439 -5.1259 H 0 0 -3.3463 -1.4069 -4.6891 H 0 0 -1.1498 2.1696 2.9597 H 0 0 0.1680 -0.3292 1.7247 H 0 0 -3.3480 1.1935 1.3309 H 0 0 -2.5710 -0.0519 3.0439 H 0 0 1.2978 2.3433 2.8979 H 0 0 0.5378 3.4466 1.7252 H 0 0 3.5417 0.1499 1.7300 H 0 0 2.2150 -0.6841 0.1727 H 0 0 -1.2034 2.7049 -3.1339 H 0 0 2.3103 3.7792 -1.9490 H 0 0 -1.7163 -2.1126 2.5674 H 0 0 -0.1882 -1.0423 3.8774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 186 > 5.79467 > -9.56843 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.5030 -2.2756 -1.7121 N 0 0 5.4998 -2.0092 -2.5817 C 0 0 6.1975 -2.4579 -0.3946 C 0 0 4.1808 -1.8914 -2.3355 N 0 0 4.8459 -2.3558 -0.0317 C 0 0 3.9256 -2.0796 -1.0316 C 0 0 4.2153 -2.4780 1.1833 N 0 0 2.9394 -2.2778 0.9291 C 0 0 2.7120 -2.0369 -0.3991 N 0 0 7.1874 -2.7299 0.5309 N 0 0 -3.4931 4.7053 0.5804 P 0 0 -4.1147 3.8822 1.8239 O 0 0 -5.1552 2.6491 1.8879 P 0 0 -4.2957 1.3869 1.3682 O 0 0 -2.9793 0.6530 1.9442 P 0 0 -0.8057 -1.4962 -0.4555 C 0 0 3 0 0 0 0.3681 -2.3053 -0.2549 O 0 0 -0.3939 -0.2958 -1.3177 C 0 0 3 0 0 0 1.4420 -1.7623 -1.0378 C 0 0 3 0 0 0 1.1208 -0.2855 -1.2415 C 0 0 3 0 0 0 -1.3544 -1.1165 0.9144 C 0 0 -2.5330 -0.3435 0.7532 O 0 0 -1.8505 1.8112 1.9209 O 0 0 -3.1671 -0.0051 3.2805 O 0 0 -5.3095 2.3801 3.4747 O 0 0 -6.4485 2.8814 1.1635 O 0 0 -4.7975 5.2612 -0.1950 O 0 0 -2.4931 5.7525 0.9727 O 0 0 -2.9294 3.5539 -0.4037 O 0 0 1.5331 0.5107 -0.1363 O 0 0 -0.7996 -0.5189 -2.6675 O 0 0 5.8006 -1.8728 -3.6149 H 0 0 2.1481 -2.2917 1.6661 H 0 0 8.1497 -2.7953 0.2283 H 0 0 6.9595 -2.8656 1.5066 H 0 0 -1.5506 -2.1064 -0.9806 H 0 0 -0.8498 0.6434 -0.9910 H 0 0 1.4317 -2.3003 -1.9938 H 0 0 1.6031 0.1116 -2.1399 H 0 0 -0.6132 -0.5656 1.5017 H 0 0 -1.6012 -2.0181 1.4858 H 0 0 -1.6745 2.2829 1.0792 H 0 0 -5.9773 1.7308 3.7818 H 0 0 -4.6753 5.8907 -0.9370 H 0 0 -2.4056 3.8172 -1.1901 H 0 0 1.2294 0.0876 0.6830 H 0 0 -0.4361 -1.3707 -2.9628 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 187 > 5.80966 > -9.55344 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1650 2.6390 -3.4968 N 0 0 -2.2146 1.3307 -3.1510 C 0 0 -1.1238 3.3959 -3.0456 C 0 0 -1.3531 0.6261 -2.3922 N 0 0 -0.1663 2.7532 -2.2451 C 0 0 -0.3453 1.4041 -1.9690 C 0 0 0.9777 3.2228 -1.6471 N 0 0 1.4850 2.1839 -1.0204 C 0 0 0.7200 1.0570 -1.1830 N 0 0 -1.0275 4.7367 -3.3695 N 0 0 -1.9269 -5.4692 -4.3770 P 0 0 -2.4064 -6.5872 -3.3168 O 0 0 -1.8278 -7.0113 -1.8719 P 0 0 -2.8197 -6.3066 -0.8135 O 0 0 -3.1788 -4.7723 -0.4728 P 0 0 -0.2458 -2.1612 -0.3749 C 0 0 3 0 0 0 -0.1550 -0.7786 -0.0030 O 0 0 0.4204 -2.2492 -1.7381 C 0 0 3 0 0 0 1.0361 -0.2348 -0.6079 C 0 0 3 0 0 0 1.5869 -1.2982 -1.5628 C 0 0 3 0 0 0 -1.6970 -2.6165 -0.3585 C 0 0 -1.7559 -4.0142 -0.5984 O 0 0 -4.0005 -4.2774 -1.7742 O 0 0 -3.8960 -4.5719 0.8305 O 0 0 -2.2442 -8.5704 -1.7568 O 0 0 -0.3685 -6.7406 -1.6533 O 0 0 -0.5092 -6.0340 -4.9097 O 0 0 -1.8794 -4.0679 -3.8432 O 0 0 -2.9104 -5.6685 -5.6431 O 0 0 2.0253 -0.7936 -2.8095 O 0 0 0.8570 -3.5660 -2.0181 O 0 0 -3.0630 0.7770 -3.5380 H 0 0 2.3968 2.1870 -0.4385 H 0 0 -0.2543 5.2945 -3.0332 H 0 0 -1.7383 5.1640 -3.9478 H 0 0 0.3190 -2.7541 0.3573 H 0 0 -0.2426 -1.9219 -2.5464 H 0 0 1.7528 -0.0612 0.2039 H 0 0 2.4323 -1.8226 -1.1002 H 0 0 -2.1463 -2.3931 0.6156 H 0 0 -2.2853 -2.0878 -1.1163 H 0 0 -4.9406 -4.5413 -1.8671 H 0 0 -1.7033 -9.2416 -2.2250 H 0 0 -0.4695 -6.9417 -5.2789 H 0 0 -2.8680 -5.0244 -6.3818 H 0 0 2.7494 -0.1687 -2.6338 H 0 0 1.3576 -3.5353 -2.8511 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 188 > 5.85019 > -9.51291 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.7963 -1.4985 -0.7379 N 0 0 -6.0108 -2.1304 0.1663 C 0 0 -6.3386 -0.3487 -1.3133 C 0 0 -4.7877 -1.7814 0.6094 N 0 0 -5.0700 0.1025 -0.9188 C 0 0 -4.3791 -0.6465 0.0215 C 0 0 -4.3308 1.1958 -1.3007 N 0 0 -3.2128 1.1121 -0.6106 C 0 0 -3.1953 0.0171 0.2100 N 0 0 -7.1015 0.3306 -2.2443 N 0 0 5.7134 -1.3317 -1.9193 P 0 0 6.0896 0.2064 -1.6045 O 0 0 5.1547 1.4835 -1.2871 P 0 0 4.5055 1.1574 0.1523 O 0 0 3.2974 1.8567 0.9598 P 0 0 0.0344 0.4707 1.0499 C 0 0 3 0 0 0 -1.3186 0.7315 1.4576 O 0 0 -0.0650 -0.5934 -0.0333 C 0 0 3 0 0 0 -2.1317 -0.4086 1.1059 C 0 0 3 0 0 0 -1.2046 -1.4487 0.4814 C 0 0 3 0 0 0 0.6950 1.7641 0.5940 C 0 0 1.9899 1.4964 0.0847 O 0 0 3.1639 0.9330 2.2804 O 0 0 3.4969 3.3183 1.2368 O 0 0 6.2146 2.6608 -0.9668 O 0 0 4.1631 1.8137 -2.3644 O 0 0 4.7653 -1.7679 -0.6837 O 0 0 6.8925 -2.2356 -2.1334 O 0 0 4.6891 -1.2672 -3.1671 O 0 0 -0.7339 -2.3217 1.5068 O 0 0 1.1401 -1.3115 -0.1962 O 0 0 -6.4241 -3.0395 0.5897 H 0 0 -2.3926 1.8138 -0.6722 H 0 0 -8.0106 -0.0277 -2.5030 H 0 0 -6.7589 1.1814 -2.6698 H 0 0 0.5838 0.0754 1.9133 H 0 0 -0.3408 -0.1386 -0.9926 H 0 0 -2.6078 -0.7637 2.0270 H 0 0 -1.6578 -2.0669 -0.2995 H 0 0 0.7405 2.4842 1.4190 H 0 0 0.1073 2.2401 -0.1983 H 0 0 3.0585 -0.0360 2.1704 H 0 0 6.8921 2.5123 -0.2734 H 0 0 3.9615 -1.2388 -0.4929 H 0 0 5.0505 -1.1510 -4.0715 H 0 0 -1.5012 -2.8182 1.8395 H 0 0 0.9638 -2.0398 -0.8159 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 189 > 5.88615 > -9.47695 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.6121 0.4414 3.5051 N 0 0 -5.4709 0.1379 4.1677 C 0 0 -6.5206 1.0425 2.2834 C 0 0 -4.1956 0.3478 3.7884 N 0 0 -5.2310 1.3061 1.7952 C 0 0 -4.1508 0.9380 2.5837 C 0 0 -4.7988 1.8905 0.6288 N 0 0 -3.4847 1.8804 0.7064 C 0 0 -3.0424 1.3085 1.8690 N 0 0 -7.6577 1.3732 1.5702 N 0 0 -0.0986 -2.5942 -4.0853 P 0 0 0.6394 -1.5780 -3.0741 O 0 0 0.3649 -1.2284 -1.5230 P 0 0 1.3882 -0.0249 -1.1906 O 0 0 1.5214 1.4643 -1.8011 P 0 0 0.3781 1.6815 1.2606 C 0 0 3 0 0 0 -0.8363 0.9070 1.1387 O 0 0 0.3900 2.2281 2.6854 C 0 0 3 0 0 0 -1.6647 1.1354 2.2929 C 0 0 3 0 0 0 -1.0880 2.3512 3.0008 C 0 0 3 0 0 0 0.3579 2.7889 0.2088 C 0 0 0.3042 2.2849 -1.1221 O 0 0 2.8604 2.0467 -1.1060 O 0 0 1.5315 1.5174 -3.3016 O 0 0 -1.0858 -0.5151 -1.5425 O 0 0 0.4662 -2.4024 -0.5933 O 0 0 -1.5443 -1.9140 -4.3334 O 0 0 -0.1607 -4.0195 -3.6187 O 0 0 0.6550 -2.3880 -5.4995 O 0 0 -1.3605 2.3329 4.3874 O 0 0 1.0143 1.2777 3.5489 O 0 0 -5.6029 -0.3379 5.1336 H 0 0 -2.8136 2.2714 -0.0459 H 0 0 -8.5684 1.1667 1.9573 H 0 0 -7.5864 1.8152 0.6636 H 0 0 1.2158 1.0000 1.0898 H 0 0 0.9349 3.1697 2.7971 H 0 0 -1.6261 0.2337 2.9160 H 0 0 -1.4896 3.2800 2.5777 H 0 0 1.2334 3.4388 0.3069 H 0 0 -0.5303 3.4173 0.3297 H 0 0 3.7332 1.7884 -1.4713 H 0 0 -1.2272 0.2589 -2.1280 H 0 0 -1.5827 -0.9890 -4.6572 H 0 0 1.5168 -2.8329 -5.6456 H 0 0 -0.8608 3.0620 4.7923 H 0 0 0.5958 0.4114 3.4120 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 190 > 5.92821 > -9.43489 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2189 4.0253 2.5312 N 0 0 -0.0054 2.7495 2.1398 C 0 0 1.2497 4.7126 1.9605 C 0 0 0.6645 2.0197 1.2287 N 0 0 2.0143 4.0371 0.9961 C 0 0 1.6686 2.7278 0.6908 C 0 0 3.0963 4.4388 0.2511 N 0 0 3.4010 3.3989 -0.4945 C 0 0 2.5659 2.3344 -0.2654 N 0 0 1.5165 6.0191 2.3244 N 0 0 -3.0864 -5.5369 -2.5547 P 0 0 -3.8552 -4.7061 -1.4068 O 0 0 -3.4011 -3.5371 -0.3917 P 0 0 -2.0899 -4.1441 0.3288 O 0 0 -0.9350 -3.4639 1.2283 P 0 0 1.5015 -0.9097 -0.4783 C 0 0 3 0 0 0 2.5003 -0.0018 0.0110 O 0 0 0.6217 -0.0935 -1.4131 C 0 0 3 0 0 0 2.6598 1.0590 -0.9518 C 0 0 3 0 0 0 1.6420 0.8146 -2.0669 C 0 0 3 0 0 0 0.7578 -1.5406 0.6897 C 0 0 -0.2309 -2.4321 0.2014 O 0 0 -1.7572 -2.5058 2.2391 O 0 0 -0.0010 -4.4325 1.8927 O 0 0 -2.8091 -2.3904 -1.3649 O 0 0 -4.4706 -3.0675 0.5502 O 0 0 -2.4466 -4.4017 -3.5116 O 0 0 -3.9411 -6.5326 -3.2841 O 0 0 -1.7966 -6.1819 -1.8264 O 0 0 1.0610 2.0022 -2.5689 O 0 0 -0.0239 -0.9211 -2.3636 O 0 0 -0.8359 2.2494 2.6263 H 0 0 4.2070 3.3584 -1.2148 H 0 0 2.2790 6.5281 1.8982 H 0 0 0.9421 6.4704 3.0231 H 0 0 2.0064 -1.7053 -1.0429 H 0 0 -0.1418 0.4794 -0.8762 H 0 0 3.6788 0.9833 -1.3498 H 0 0 2.1262 0.2997 -2.9061 H 0 0 1.4624 -2.0807 1.3321 H 0 0 0.2783 -0.7760 1.3095 H 0 0 -2.2117 -2.9104 3.0085 H 0 0 -3.4356 -1.8033 -1.8390 H 0 0 -1.8597 -3.7234 -3.1144 H 0 0 -1.9097 -7.0042 -1.3038 H 0 0 0.3751 1.7461 -3.2085 H 0 0 -0.5013 -0.3408 -2.9805 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 191 > 5.95251 > -9.41059 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9067 -2.2833 2.7244 N 0 0 -2.4060 -2.0613 1.4869 C 0 0 -2.1222 -2.0098 3.8059 C 0 0 -1.1933 -1.5894 1.1422 N 0 0 -0.8348 -1.5100 3.5535 C 0 0 -0.4528 -1.3309 2.2307 C 0 0 0.1787 -1.1420 4.4045 N 0 0 1.1561 -0.7451 3.6191 C 0 0 0.8223 -0.8367 2.2914 N 0 0 -2.5885 -2.2201 5.0902 N 0 0 0.8832 4.2141 -2.0135 P 0 0 -0.6840 4.4845 -2.2807 O 0 0 -1.9737 3.5333 -2.4638 P 0 0 -1.5292 2.4880 -3.6110 O 0 0 -1.2668 0.8964 -3.6116 P 0 0 1.3369 -0.5969 -1.0966 C 0 0 3 0 0 0 0.9342 0.0727 0.1126 O 0 0 1.8118 -1.9639 -0.6372 C 0 0 3 0 0 0 1.7103 -0.4642 1.2032 C 0 0 3 0 0 0 2.5335 -1.6288 0.6534 C 0 0 3 0 0 0 0.1711 -0.6597 -2.0707 C 0 0 -0.1615 0.6681 -2.4563 O 0 0 -2.6293 0.2884 -2.9858 O 0 0 -0.8992 0.3349 -4.9549 O 0 0 -1.9980 2.6533 -1.1074 O 0 0 -3.2549 4.2592 -2.7534 O 0 0 0.8940 3.2080 -0.7487 O 0 0 1.7106 5.4520 -1.8270 O 0 0 1.3393 3.2724 -3.2445 O 0 0 3.8516 -1.1646 0.3639 O 0 0 2.6303 -2.6109 -1.5883 O 0 0 -3.0725 -2.2951 0.6638 H 0 0 2.1207 -0.3839 3.9498 H 0 0 -3.5231 -2.5796 5.2289 H 0 0 -2.0062 -2.0121 5.8902 H 0 0 2.1515 -0.0119 -1.5430 H 0 0 0.9562 -2.6136 -0.4185 H 0 0 2.3444 0.3500 1.5730 H 0 0 2.6246 -2.4882 1.3246 H 0 0 -0.7102 -1.1099 -1.6035 H 0 0 0.4397 -1.2348 -2.9620 H 0 0 -2.9375 0.6148 -2.1136 H 0 0 -2.3551 3.0576 -0.2883 H 0 0 1.7512 2.9835 -0.3287 H 0 0 1.5162 3.6864 -4.1158 H 0 0 4.2690 -0.9305 1.2106 H 0 0 3.4093 -2.0497 -1.7434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 192 > 5.95385 > -9.40925 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3762 0.1708 3.4671 N 0 0 -1.4804 -0.2615 2.1890 C 0 0 -0.2064 -0.0408 4.1345 C 0 0 -0.5605 -0.8918 1.4338 N 0 0 0.8152 -0.7073 3.4398 C 0 0 0.5694 -1.0911 2.1283 C 0 0 2.0800 -1.0791 3.8246 N 0 0 2.5909 -1.6837 2.7744 C 0 0 1.7144 -1.7195 1.7199 N 0 0 -0.0499 0.3824 5.4409 N 0 0 -3.2647 4.5105 -2.1442 P 0 0 -3.3556 2.9970 -1.5993 O 0 0 -2.2575 1.9223 -1.1115 P 0 0 -0.9840 2.1622 -2.0688 O 0 0 0.4887 1.5056 -2.0859 P 0 0 1.6523 -1.9139 -1.7999 C 0 0 3 0 0 0 2.0275 -1.2878 -0.5620 O 0 0 0.5451 -2.8866 -1.4064 C 0 0 3 0 0 0 2.0018 -2.3226 0.4348 C 0 0 3 0 0 0 1.0066 -3.3882 -0.0439 C 0 0 3 0 0 0 1.3432 -0.8590 -2.8528 C 0 0 0.2405 -0.0387 -2.4928 O 0 0 1.1529 2.1605 -3.4083 O 0 0 1.2767 1.7155 -0.8256 O 0 0 -1.7720 2.4911 0.3213 O 0 0 -2.7545 0.5063 -1.0789 O 0 0 -2.2245 5.2453 -1.1487 O 0 0 -4.5851 5.2132 -2.2743 O 0 0 -2.4375 4.4088 -3.5289 O 0 0 1.6938 -4.6256 -0.2126 O 0 0 -0.7132 -2.2421 -1.2705 O 0 0 -2.4356 -0.0742 1.7113 H 0 0 3.5828 -2.1120 2.7203 H 0 0 -0.8111 0.8559 5.9079 H 0 0 0.8183 0.2235 5.9340 H 0 0 2.5264 -2.4860 -2.1403 H 0 0 0.4333 -3.6831 -2.1484 H 0 0 3.0163 -2.7376 0.4930 H 0 0 0.1770 -3.5620 0.6488 H 0 0 1.0986 -1.3409 -3.8045 H 0 0 2.2263 -0.2305 -3.0119 H 0 0 0.6792 2.0816 -4.2636 H 0 0 -1.4329 3.4084 0.3858 H 0 0 -1.3089 4.9008 -1.0812 H 0 0 -2.9090 4.1300 -4.3424 H 0 0 2.0147 -4.9010 0.6633 H 0 0 -0.5964 -1.4723 -0.6879 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 193 > 5.9772 > -9.3859 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6231 -3.8282 0.1339 N 0 0 -2.6398 -3.2204 0.8380 C 0 0 -4.2650 -3.1195 -0.8391 C 0 0 -2.1741 -1.9630 0.7190 N 0 0 -3.8535 -1.7926 -1.0417 C 0 0 -2.8285 -1.2994 -0.2460 C 0 0 -4.2892 -0.8319 -1.9220 N 0 0 -3.5443 0.2226 -1.6709 C 0 0 -2.6394 -0.0106 -0.6667 N 0 0 -5.2743 -3.6957 -1.5878 N 0 0 5.2169 1.7679 -2.3636 P 0 0 4.0304 0.6819 -2.2510 O 0 0 2.5307 0.7756 -1.6646 P 0 0 2.7088 1.2770 -0.1414 O 0 0 3.1271 0.4934 1.2073 P 0 0 -0.0408 0.7630 1.4508 C 0 0 3 0 0 0 -0.4491 0.3105 0.1499 O 0 0 -1.3412 1.0823 2.1666 C 0 0 3 0 0 0 -1.6854 0.9722 -0.1844 C 0 0 3 0 0 0 -2.1515 1.7300 1.0595 C 0 0 3 0 0 0 0.7900 -0.3066 2.1459 C 0 0 1.9739 -0.6189 1.4179 O 0 0 4.4075 -0.3846 0.7520 O 0 0 3.3846 1.3829 2.3892 O 0 0 1.9056 2.0642 -2.4145 O 0 0 1.7261 -0.4813 -1.8268 O 0 0 5.6129 2.0811 -0.8279 O 0 0 4.8864 2.9881 -3.1728 O 0 0 6.4866 0.9308 -2.9084 O 0 0 -1.7818 3.1020 0.9264 O 0 0 -1.1397 1.9215 3.2834 O 0 0 -2.1638 -3.8289 1.5994 H 0 0 -3.6123 1.1750 -2.1794 H 0 0 -5.5386 -4.6563 -1.4167 H 0 0 -5.7449 -3.1678 -2.3104 H 0 0 0.5600 1.6701 1.3174 H 0 0 -1.8343 0.1612 2.4990 H 0 0 -1.4697 1.6476 -1.0209 H 0 0 -3.2292 1.6941 1.2461 H 0 0 0.2229 -1.2395 2.2257 H 0 0 1.0695 0.0061 3.1571 H 0 0 4.3214 -0.9858 -0.0180 H 0 0 2.3843 2.9190 -2.3672 H 0 0 5.8566 1.3351 -0.2394 H 0 0 6.5458 0.7310 -3.8668 H 0 0 -2.2990 3.4727 0.1909 H 0 0 -2.0162 2.1842 3.6121 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 194 > 5.98983 > -9.37327 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3618 1.1462 6.2322 N 0 0 -2.1998 0.8386 5.6121 C 0 0 -4.4784 1.3310 5.4719 C 0 0 -1.9646 0.6835 4.2965 N 0 0 -4.3407 1.1810 4.0830 C 0 0 -3.0856 0.8629 3.5818 C 0 0 -5.2544 1.2979 3.0650 N 0 0 -4.5718 1.0588 1.9672 C 0 0 -3.2515 0.7815 2.2250 N 0 0 -5.6883 1.6522 6.0579 N 0 0 -1.0421 4.3936 3.3802 P 0 0 0.1788 3.3879 3.6959 O 0 0 1.1339 3.2546 4.9897 P 0 0 2.1818 2.0859 4.6266 O 0 0 2.9641 1.6537 3.2851 P 0 0 -0.0207 -0.0983 1.4518 C 0 0 3 0 0 0 -0.9746 0.9734 1.6253 O 0 0 -0.8395 -1.3834 1.4985 C 0 0 3 0 0 0 -2.2686 0.5129 1.1907 C 0 0 3 0 0 0 -2.0939 -0.9470 0.7687 C 0 0 3 0 0 0 1.0686 0.0296 2.5038 C 0 0 1.8128 1.2149 2.2378 O 0 0 3.5004 3.0485 2.6677 O 0 0 4.0372 0.6242 3.4947 O 0 0 2.0277 4.6011 4.9516 O 0 0 0.4046 3.0472 6.2853 O 0 0 -0.3426 5.8506 3.3308 O 0 0 -2.2008 4.3029 4.3297 O 0 0 -1.4208 4.1164 1.8350 O 0 0 -3.2020 -1.7826 1.0199 O 0 0 -1.1569 -1.7614 2.8308 O 0 0 -1.3444 0.6984 6.2637 H 0 0 -4.9742 1.0700 0.9632 H 0 0 -5.7456 1.7535 7.0620 H 0 0 -6.5144 1.7909 5.4921 H 0 0 0.4079 0.0404 0.4507 H 0 0 -0.3434 -2.2303 1.0148 H 0 0 -2.5549 1.1233 0.3255 H 0 0 -1.8877 -0.9741 -0.3095 H 0 0 1.7492 -0.8263 2.4633 H 0 0 0.6465 0.1115 3.5096 H 0 0 2.8488 3.7371 2.4175 H 0 0 2.5403 4.8178 4.1450 H 0 0 0.4133 5.9923 2.7222 H 0 0 -1.9873 3.3468 1.6162 H 0 0 -3.9547 -1.4311 0.5147 H 0 0 -0.3407 -2.0864 3.2471 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 195 > 6.03021 > -9.33289 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1692 -2.5604 1.6576 N 0 0 -3.8401 -2.3061 1.6843 C 0 0 -5.9631 -1.8052 0.8454 C 0 0 -3.1467 -1.3771 0.9994 N 0 0 -5.3349 -0.8054 0.0859 C 0 0 -3.9604 -0.6559 0.2136 C 0 0 -5.8407 0.1066 -0.8081 N 0 0 -4.7986 0.7981 -1.2149 C 0 0 -3.6336 0.3753 -0.6257 N 0 0 -7.3266 -2.0253 0.7836 N 0 0 6.8107 1.2681 -1.8827 P 0 0 5.4038 0.7254 -1.3110 O 0 0 4.2474 -0.1611 -2.0037 P 0 0 3.0825 -0.2544 -0.8916 O 0 0 3.0553 -0.9649 0.5578 P 0 0 -0.2350 0.2120 -0.1873 C 0 0 3 0 0 0 -1.3607 -0.0909 -1.0258 O 0 0 -0.7836 1.0758 0.9374 C 0 0 3 0 0 0 -2.3315 0.9645 -0.8763 C 0 0 3 0 0 0 -1.8019 1.9178 0.1967 C 0 0 3 0 0 0 0.4279 -1.0766 0.2789 C 0 0 1.5451 -0.7838 1.1039 O 0 0 3.1779 -2.5417 0.2188 O 0 0 4.1102 -0.4659 1.5037 O 0 0 3.6222 0.8314 -3.1160 O 0 0 4.7081 -1.4849 -2.5404 O 0 0 7.4979 1.9649 -0.5956 O 0 0 6.7052 2.1635 -3.0827 O 0 0 7.7067 -0.0566 -2.1100 O 0 0 -2.8103 2.4172 1.0536 O 0 0 0.2336 1.8734 1.5149 O 0 0 -3.2568 -2.9362 2.3470 H 0 0 -4.8259 1.6121 -1.9267 H 0 0 -7.7414 -2.7549 1.3470 H 0 0 -7.9132 -1.4637 0.1813 H 0 0 0.4881 0.7885 -0.7793 H 0 0 -1.2535 0.4830 1.7296 H 0 0 -2.3940 1.4831 -1.8405 H 0 0 -1.3123 2.7775 -0.2778 H 0 0 0.7227 -1.6826 -0.5845 H 0 0 -0.2732 -1.6876 0.8569 H 0 0 2.5536 -2.9497 -0.4176 H 0 0 3.2972 1.7130 -2.8347 H 0 0 7.6041 1.4396 0.2259 H 0 0 7.5494 -0.6033 -2.9090 H 0 0 -2.3740 2.9455 1.7434 H 0 0 -0.1895 2.4650 2.1601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 196 > 6.05644 > -9.30666 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.2848 -0.9203 -0.6468 N 0 0 5.6269 -0.8457 0.5342 C 0 0 5.5625 -1.1109 -1.7887 C 0 0 4.3036 -0.9335 0.7677 N 0 0 4.1694 -1.2154 -1.6540 C 0 0 3.6313 -1.1173 -0.3793 C 0 0 3.1758 -1.4067 -2.5833 N 0 0 2.0572 -1.4234 -1.8899 C 0 0 2.2780 -1.2500 -0.5496 N 0 0 6.1892 -1.1953 -3.0178 N 0 0 -3.2317 3.2743 3.5728 P 0 0 -3.6293 2.7094 2.1162 O 0 0 -3.2151 3.1676 0.6247 P 0 0 -4.0849 2.1907 -0.3231 O 0 0 -3.9978 0.5978 -0.5758 P 0 0 -1.0267 -1.2912 0.1394 C 0 0 3 0 0 0 0.1467 -0.4621 0.0362 O 0 0 -0.5173 -2.7226 0.1656 C 0 0 3 0 0 0 1.2838 -1.2128 0.5079 C 0 0 3 0 0 0 0.7557 -2.5697 0.9710 C 0 0 3 0 0 0 -1.9624 -1.0055 -1.0251 C 0 0 -2.4395 0.3303 -0.9061 O 0 0 -4.2049 -0.0312 0.9001 O 0 0 -4.9602 0.0854 -1.6080 O 0 0 -3.9490 4.5976 0.4547 O 0 0 -1.7397 3.1779 0.3532 O 0 0 -3.6703 4.8297 3.5262 O 0 0 -3.8180 2.5088 4.7233 O 0 0 -1.6177 3.3412 3.5726 O 0 0 1.6641 -3.6311 0.7575 O 0 0 -1.4373 -3.6043 0.7815 O 0 0 6.2511 -0.6952 1.4083 H 0 0 1.0693 -1.5568 -2.3080 H 0 0 5.6521 -1.3387 -3.8623 H 0 0 7.1956 -1.1160 -3.0726 H 0 0 -1.5237 -1.0272 1.0814 H 0 0 -0.3009 -3.1076 -0.8370 H 0 0 1.7184 -0.6593 1.3476 H 0 0 0.5266 -2.5349 2.0434 H 0 0 -2.8021 -1.7080 -1.0395 H 0 0 -1.4339 -1.0734 -1.9809 H 0 0 -3.6246 0.2730 1.6300 H 0 0 -3.7778 5.1254 -0.3541 H 0 0 -3.3200 5.3997 2.8089 H 0 0 -1.1088 2.5183 3.7334 H 0 0 1.2053 -4.4578 0.9846 H 0 0 -1.6325 -3.2685 1.6728 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 197 > 6.12089 > -9.24221 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1920 -1.2363 -3.4489 N 0 0 -3.3420 -0.0362 -2.8404 C 0 0 -2.5836 -2.2468 -2.7630 C 0 0 -2.9620 0.3336 -1.6024 N 0 0 -2.1508 -1.9642 -1.4585 C 0 0 -2.3661 -0.6868 -0.9652 C 0 0 -1.5210 -2.7413 -0.5188 N 0 0 -1.3535 -1.9535 0.5228 C 0 0 -1.8297 -0.6907 0.2987 N 0 0 -2.4070 -3.4897 -3.3412 N 0 0 1.4103 0.5913 -2.4546 P 0 0 2.5564 1.4596 -1.7309 O 0 0 3.9842 1.1157 -1.0713 P 0 0 3.6762 0.0296 0.0784 O 0 0 3.1387 0.1429 1.5936 P 0 0 -0.2498 2.1623 1.6313 C 0 0 3 0 0 0 -0.9638 1.4558 0.5935 O 0 0 -0.7831 1.6307 2.9577 C 0 0 3 0 0 0 -1.8082 0.4522 1.1910 C 0 0 3 0 0 0 -1.2625 0.2392 2.5979 C 0 0 3 0 0 0 1.2491 1.9597 1.4142 C 0 0 1.5890 0.5837 1.4913 O 0 0 3.0358 -1.4076 2.0467 O 0 0 3.9919 0.9821 2.5004 O 0 0 4.7435 0.2431 -2.2007 O 0 0 4.7591 2.3108 -0.5970 O 0 0 2.0522 0.2025 -3.8862 O 0 0 0.0807 1.2798 -2.5576 O 0 0 1.3761 -0.8158 -1.6634 O 0 0 -2.2449 -0.2336 3.4979 O 0 0 -1.8918 2.4466 3.3399 O 0 0 -3.8331 0.7294 -3.4313 H 0 0 -0.8899 -2.2584 1.4502 H 0 0 -2.7302 -3.6521 -4.2850 H 0 0 -1.9553 -4.2366 -2.8312 H 0 0 -0.4787 3.2276 1.5116 H 0 0 -0.0558 1.6545 3.7742 H 0 0 -2.8356 0.8374 1.2260 H 0 0 -0.4111 -0.4476 2.6191 H 0 0 1.8123 2.5176 2.1690 H 0 0 1.5324 2.3262 0.4251 H 0 0 2.5050 -2.0250 1.4998 H 0 0 4.3457 -0.6037 -2.4934 H 0 0 2.9123 -0.2657 -3.9190 H 0 0 0.9294 -0.8566 -0.7917 H 0 0 -2.5708 -1.0838 3.1571 H 0 0 -2.2967 2.0333 4.1216 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 198 > 6.13055 > -9.23255 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6232 -0.5026 -3.6538 N 0 0 -2.3313 0.6463 -3.0002 C 0 0 -2.8198 -1.6390 -2.9247 C 0 0 -2.1961 0.8504 -1.6760 N 0 0 -2.7010 -1.5332 -1.5303 C 0 0 -2.3914 -0.2915 -0.9975 C 0 0 -2.8355 -2.4642 -0.5306 N 0 0 -2.6106 -1.8041 0.5863 C 0 0 -2.3170 -0.4873 0.3599 N 0 0 -3.1195 -2.8364 -3.5465 N 0 0 1.7251 -0.4609 -2.1463 P 0 0 3.1621 -0.5671 -1.4225 O 0 0 4.4133 0.4470 -1.3364 P 0 0 4.0074 1.5394 -0.2252 O 0 0 3.3545 1.4951 1.2473 P 0 0 0.0287 1.3543 2.1782 C 0 0 3 0 0 0 -0.7478 1.1247 0.9809 O 0 0 -0.9404 1.1757 3.3372 C 0 0 3 0 0 0 -2.0210 0.5472 1.3331 C 0 0 3 0 0 0 -1.8921 0.1278 2.7946 C 0 0 3 0 0 0 1.1789 0.3506 2.1969 C 0 0 2.0280 0.5896 1.0804 O 0 0 4.3510 0.5583 2.1085 O 0 0 3.1164 2.8496 1.8510 O 0 0 5.5646 -0.4401 -0.6303 O 0 0 4.8250 1.0297 -2.6577 O 0 0 1.1860 1.0127 -1.7581 O 0 0 0.7743 -1.5719 -1.8086 O 0 0 2.0588 -0.3293 -3.7215 O 0 0 -3.1299 0.1360 3.4767 O 0 0 -1.6243 2.4125 3.5360 O 0 0 -2.1862 1.5182 -3.6288 H 0 0 -2.6506 -2.2414 1.5740 H 0 0 -3.1923 -2.8716 -4.5541 H 0 0 -3.2609 -3.6779 -3.0043 H 0 0 0.4137 2.3771 2.1128 H 0 0 -0.4650 0.8987 4.2823 H 0 0 -2.7958 1.3146 1.2097 H 0 0 -1.4335 -0.8613 2.9041 H 0 0 0.8157 -0.6767 2.0972 H 0 0 1.7539 0.4252 3.1257 H 0 0 4.4793 -0.3764 1.8455 H 0 0 5.3625 -0.9307 0.1927 H 0 0 1.7445 1.7922 -1.9636 H 0 0 2.2706 -1.1405 -4.2306 H 0 0 -3.7223 -0.4842 3.0191 H 0 0 -2.3256 2.2512 4.1903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 199 > 6.13533 > -9.22777 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4924 -2.4993 6.1816 N 0 0 0.1101 -1.3589 5.7691 C 0 0 -0.9172 -3.3924 5.2413 C 0 0 0.3674 -0.9489 4.5119 N 0 0 -0.6952 -3.0596 3.8961 C 0 0 -0.0672 -1.8539 3.6212 C 0 0 -0.9901 -3.7260 2.7312 N 0 0 -0.5502 -2.9442 1.7681 C 0 0 0.0109 -1.7942 2.2548 N 0 0 -1.5372 -4.5705 5.6126 N 0 0 -2.1772 5.5080 -3.3465 P 0 0 -1.7621 4.0215 -2.8812 O 0 0 -0.5964 3.4969 -1.8976 P 0 0 -0.6887 1.8892 -1.9699 O 0 0 -0.6919 0.8562 -3.2095 P 0 0 0.8652 -0.6621 -0.8321 C 0 0 3 0 0 0 -0.1008 -0.5910 0.2314 O 0 0 2.0311 -1.4431 -0.2489 C 0 0 3 0 0 0 0.5970 -0.7069 1.4898 C 0 0 3 0 0 0 2.0766 -0.9173 1.1724 C 0 0 3 0 0 0 0.2474 -1.3260 -2.0549 C 0 0 -0.8798 -0.5998 -2.5345 O 0 0 -2.1275 1.1221 -3.9063 O 0 0 0.4769 0.9862 -4.1430 O 0 0 0.7659 3.8380 -2.6984 O 0 0 -0.6538 4.0578 -0.5065 O 0 0 -0.9295 5.9947 -4.2522 O 0 0 -2.5299 6.4464 -2.2294 O 0 0 -3.3556 5.2852 -4.4289 O 0 0 2.7383 0.3465 1.2003 O 0 0 3.2347 -1.2477 -0.9603 O 0 0 0.4272 -0.6859 6.5583 H 0 0 -0.6139 -3.1633 0.7111 H 0 0 -1.6775 -4.7739 6.5928 H 0 0 -1.8503 -5.2313 4.9145 H 0 0 1.1676 0.3622 -1.0779 H 0 0 1.8065 -2.5162 -0.2353 H 0 0 0.4146 0.2202 2.0450 H 0 0 2.6074 -1.5856 1.8573 H 0 0 -0.1169 -2.3268 -1.8007 H 0 0 0.9782 -1.4278 -2.8637 H 0 0 -2.9374 1.0608 -3.3564 H 0 0 0.8746 3.5024 -3.6137 H 0 0 -0.6485 5.4378 -5.0091 H 0 0 -4.2638 5.0998 -4.1083 H 0 0 2.7101 0.6680 2.1177 H 0 0 3.4554 -0.3015 -0.9202 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 200 > 6.13706 > -9.22604 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2870 4.0057 -2.0495 N 0 0 0.0621 3.1169 -1.0909 C 0 0 -0.7082 3.5328 -3.2574 C 0 0 0.0549 1.7723 -1.1483 N 0 0 -0.7493 2.1389 -3.4209 C 0 0 -0.3649 1.3441 -2.3490 C 0 0 -1.1149 1.3631 -4.4936 N 0 0 -0.9571 0.1230 -4.0861 C 0 0 -0.5082 0.0548 -2.7902 N 0 0 -1.0749 4.4009 -4.2689 N 0 0 -1.2220 1.4778 3.2476 P 0 0 0.0327 0.4715 3.1395 O 0 0 1.5970 0.6878 3.4741 P 0 0 2.2968 -0.6648 2.9328 O 0 0 1.9506 -2.2168 3.2149 P 0 0 0.4484 -1.1766 0.1580 C 0 0 3 0 0 0 0.8771 -1.0158 -1.2106 O 0 0 -1.0792 -1.1518 0.1368 C 0 0 3 0 0 0 -0.2498 -1.1920 -2.0868 C 0 0 3 0 0 0 -1.3924 -1.7225 -1.2285 C 0 0 3 0 0 0 1.0984 -2.4416 0.7153 C 0 0 0.8356 -2.5921 2.1036 O 0 0 3.2778 -3.0020 2.7258 O 0 0 1.5401 -2.5224 4.6263 O 0 0 2.0679 1.7977 2.3972 O 0 0 1.9039 1.0218 4.9040 O 0 0 -2.5194 0.5569 2.9694 O 0 0 -1.1262 2.6815 2.3550 O 0 0 -1.3373 1.8326 4.8194 O 0 0 -2.6697 -1.3428 -1.6999 O 0 0 -1.6713 -1.9096 1.1723 O 0 0 0.3918 3.5470 -0.1514 H 0 0 -1.1531 -0.7611 -4.6776 H 0 0 -1.0307 5.3986 -4.1123 H 0 0 -1.3864 4.0481 -5.1636 H 0 0 0.8150 -0.3157 0.7228 H 0 0 -1.4510 -0.1243 0.2197 H 0 0 0.0344 -1.9274 -2.8487 H 0 0 -1.3596 -2.8186 -1.1947 H 0 0 2.1777 -2.4199 0.5276 H 0 0 0.7208 -3.3308 0.1990 H 0 0 4.0555 -3.0332 3.3225 H 0 0 1.8418 2.7385 2.5576 H 0 0 -2.6590 -0.2437 3.5183 H 0 0 -1.4133 1.1001 5.4673 H 0 0 -3.3268 -1.6578 -1.0565 H 0 0 -2.6346 -1.8783 1.0458 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 201 > 6.20952 > -9.15358 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5148 0.7484 -2.1275 N 0 0 2.2274 0.5477 -1.7639 C 0 0 4.4457 -0.1848 -1.7770 C 0 0 1.6996 -0.4818 -1.0767 N 0 0 3.9942 -1.3025 -1.0572 C 0 0 2.6425 -1.3776 -0.7510 C 0 0 4.6633 -2.3962 -0.5651 N 0 0 3.7412 -3.1203 0.0308 C 0 0 2.4977 -2.5457 -0.0513 N 0 0 5.7744 -0.0217 -2.1208 N 0 0 -2.1797 4.8813 3.3108 P 0 0 -2.7178 3.6009 2.4866 O 0 0 -2.2262 2.9560 1.0917 P 0 0 -3.2767 1.7647 0.8059 O 0 0 -3.3453 0.6572 -0.3671 P 0 0 -0.7909 -2.0783 0.7118 C 0 0 3 0 0 0 0.5624 -2.0615 1.1915 O 0 0 -0.7429 -2.7539 -0.6510 C 0 0 3 0 0 0 1.2958 -3.1126 0.5323 C 0 0 3 0 0 0 0.3273 -3.8011 -0.4298 C 0 0 3 0 0 0 -1.3374 -0.6601 0.6767 C 0 0 -2.7022 -0.6718 0.2942 O 0 0 -4.9192 0.2887 -0.4299 O 0 0 -2.7519 1.0703 -1.6821 O 0 0 -2.6210 4.0755 -0.0064 O 0 0 -0.7808 2.5523 1.0708 O 0 0 -2.6478 6.1360 2.4066 O 0 0 -0.7181 4.8401 3.6454 O 0 0 -3.1755 4.9412 4.5827 O 0 0 0.9144 -4.2114 -1.6487 O 0 0 -1.9909 -3.3379 -0.9769 O 0 0 1.5289 1.3204 -2.0665 H 0 0 3.9128 -4.0612 0.5361 H 0 0 6.4637 -0.7121 -1.8563 H 0 0 6.0603 0.7987 -2.6377 H 0 0 -1.3953 -2.6771 1.4061 H 0 0 -0.4672 -2.0615 -1.4540 H 0 0 1.6184 -3.8175 1.3076 H 0 0 -0.1138 -4.6868 0.0438 H 0 0 -1.2547 -0.2028 1.6689 H 0 0 -0.7579 -0.0385 -0.0136 H 0 0 -5.5266 0.8921 -0.9086 H 0 0 -3.5466 4.3983 -0.0422 H 0 0 -2.3656 7.0390 2.6655 H 0 0 -2.9958 5.5908 5.2956 H 0 0 1.6131 -4.8533 -1.4347 H 0 0 -1.8731 -3.8316 -1.8062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 202 > 6.23977 > -9.12333 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.2858 0.5156 -3.2398 N 0 0 -3.0107 0.6569 -2.8083 C 0 0 -5.2578 0.2331 -2.3257 C 0 0 -2.5308 0.5568 -1.5545 N 0 0 -4.8593 0.1075 -0.9855 C 0 0 -3.5145 0.2789 -0.6861 C 0 0 -5.5778 -0.1676 0.1523 N 0 0 -4.6912 -0.1656 1.1236 C 0 0 -3.4247 0.1018 0.6685 N 0 0 -6.5748 0.0792 -2.7166 N 0 0 3.5800 -1.8672 -1.5406 P 0 0 3.9993 -0.9408 -0.2890 O 0 0 5.0008 0.3185 -0.1640 P 0 0 4.3435 1.4703 -1.0811 O 0 0 2.9714 2.3120 -0.9791 P 0 0 -0.1002 0.8739 0.9530 C 0 0 3 0 0 0 -1.4572 1.3048 1.1361 O 0 0 -0.1788 -0.6044 0.6057 C 0 0 3 0 0 0 -2.2484 0.1615 1.5157 C 0 0 3 0 0 0 -1.3268 -1.0585 1.4827 C 0 0 3 0 0 0 0.5765 1.7308 -0.1061 C 0 0 1.9168 1.3042 -0.2850 O 0 0 3.2823 3.4007 0.1761 O 0 0 2.5192 2.9079 -2.2811 O 0 0 4.7617 0.8321 1.3503 O 0 0 6.4319 0.0042 -0.4903 O 0 0 2.9759 -0.8252 -2.6193 O 0 0 2.6538 -2.9995 -1.2035 O 0 0 4.9763 -2.3283 -2.2098 O 0 0 -1.9538 -2.2244 0.9849 O 0 0 1.0241 -1.2720 0.9398 O 0 0 -2.2787 0.8809 -3.5768 H 0 0 -4.9048 -0.3515 2.1675 H 0 0 -6.8222 0.1787 -3.6917 H 0 0 -7.2940 -0.1291 -2.0372 H 0 0 0.4342 1.0045 1.9038 H 0 0 -0.3895 -0.7755 -0.4555 H 0 0 -2.5993 0.3384 2.5395 H 0 0 -0.9673 -1.2804 2.4954 H 0 0 0.5537 2.7836 0.1979 H 0 0 0.0509 1.6631 -1.0642 H 0 0 3.5980 3.0911 1.0512 H 0 0 3.8443 1.0038 1.6520 H 0 0 3.5292 -0.0687 -2.9084 H 0 0 5.4737 -3.0704 -1.8051 H 0 0 -1.2768 -2.9195 0.9251 H 0 0 0.8911 -2.2193 0.7658 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 203 > 6.26508 > -9.09802 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.5857 -4.0428 0.5030 N 0 0 4.2442 -4.0098 0.6791 C 0 0 6.1442 -3.2113 -0.4230 C 0 0 3.3317 -3.2457 0.0502 N 0 0 5.2747 -2.3713 -1.1362 C 0 0 3.9181 -2.4446 -0.8515 C 0 0 5.5145 -1.4397 -2.1163 N 0 0 4.3303 -0.9582 -2.4253 C 0 0 3.3278 -1.5342 -1.6866 N 0 0 7.5091 -3.2080 -0.6401 N 0 0 -2.4032 1.7598 -0.4270 P 0 0 -3.5690 1.2995 0.5857 O 0 0 -3.6846 0.1490 1.7082 P 0 0 -2.8099 -1.0900 1.1536 O 0 0 -2.6012 -2.5769 1.7536 P 0 0 0.1428 -1.9071 -0.4861 C 0 0 3 0 0 0 1.3383 -1.1125 -0.5031 O 0 0 0.3392 -2.9717 -1.5531 C 0 0 3 0 0 0 1.9220 -1.2027 -1.8188 C 0 0 3 0 0 0 1.0611 -2.1791 -2.6239 C 0 0 3 0 0 0 -0.1027 -2.4534 0.9109 C 0 0 -1.3298 -3.1677 0.9460 O 0 0 -2.0262 -2.3212 3.2441 O 0 0 -3.8206 -3.4510 1.7048 O 0 0 -2.7934 0.7221 2.9301 O 0 0 -5.0940 -0.2017 2.0883 O 0 0 -2.3452 0.5904 -1.5397 O 0 0 -2.5968 3.1349 -0.9976 O 0 0 -1.0355 1.5647 0.4106 O 0 0 1.7826 -3.0008 -3.5201 O 0 0 -0.9003 -3.4710 -2.0197 O 0 0 3.8531 -4.6910 1.4268 H 0 0 4.1377 -0.1993 -3.1715 H 0 0 7.9222 -2.5936 -1.3288 H 0 0 8.1010 -3.8306 -0.1074 H 0 0 -0.6991 -1.2629 -0.7621 H 0 0 0.9415 -3.8142 -1.1971 H 0 0 1.8689 -0.2022 -2.2646 H 0 0 0.3312 -1.6178 -3.2208 H 0 0 0.6999 -3.1350 1.2112 H 0 0 -0.1018 -1.6362 1.6412 H 0 0 -2.6548 -2.0916 3.9608 H 0 0 -1.8628 0.9804 2.7597 H 0 0 -1.8058 0.7291 -2.3472 H 0 0 -0.8308 0.6838 0.7894 H 0 0 2.3354 -3.6098 -3.0023 H 0 0 -0.7129 -4.0472 -2.7803 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 204 > 6.26675 > -9.09635 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6859 2.1486 4.8607 N 0 0 0.5382 2.4059 4.3423 C 0 0 -1.5798 1.4415 4.1105 C 0 0 1.0348 2.0543 3.1405 N 0 0 -1.1599 1.0274 2.8371 C 0 0 0.1243 1.3642 2.4360 C 0 0 -1.8003 0.3130 1.8539 N 0 0 -0.9242 0.2135 0.8766 C 0 0 0.2569 0.8370 1.1778 N 0 0 -2.8402 1.1511 4.5973 N 0 0 7.3396 -0.1143 -0.8333 P 0 0 7.7883 -0.5364 -2.3233 O 0 0 7.0374 -0.4124 -3.7458 P 0 0 5.5099 -0.8394 -3.4493 O 0 0 4.2564 -1.0547 -4.4438 P 0 0 1.5928 -0.3307 -1.6389 C 0 0 3 0 0 0 1.0703 0.8695 -1.0381 O 0 0 2.0588 -1.2110 -0.4814 C 0 0 3 0 0 0 1.4505 0.9228 0.3507 C 0 0 3 0 0 0 2.4364 -0.2123 0.5943 C 0 0 3 0 0 0 2.6497 0.0499 -2.6719 C 0 0 2.9714 -1.0867 -3.4615 O 0 0 4.1265 0.3579 -5.2213 O 0 0 4.3709 -2.2505 -5.3437 O 0 0 6.9418 1.1838 -3.9857 O 0 0 7.6961 -1.1689 -4.8625 O 0 0 6.2784 -1.2597 -0.4149 O 0 0 6.8210 1.2877 -0.6985 O 0 0 8.6221 -0.4449 0.0917 O 0 0 3.7591 0.2700 0.3790 O 0 0 3.0912 -2.1193 -0.7953 O 0 0 1.2072 2.9710 4.9823 H 0 0 -1.0953 -0.2979 -0.0608 H 0 0 -3.1034 1.4660 5.5210 H 0 0 -3.5006 0.6262 4.0402 H 0 0 0.7693 -0.8333 -2.1606 H 0 0 1.2012 -1.7966 -0.1280 H 0 0 1.8927 1.9102 0.5250 H 0 0 2.4027 -0.6437 1.5996 H 0 0 3.5503 0.4541 -2.1996 H 0 0 2.2565 0.8322 -3.3306 H 0 0 4.7307 0.5413 -5.9720 H 0 0 6.5252 1.7417 -3.2948 H 0 0 6.5517 -2.2004 -0.4643 H 0 0 9.3704 0.1889 0.1082 H 0 0 3.9434 0.9324 1.0667 H 0 0 3.9007 -1.6086 -0.9659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 205 > 6.29321 > -9.06989 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6975 6.0100 0.3725 N 0 0 3.5105 5.1368 -0.2678 C 0 0 1.5818 5.5305 0.9946 C 0 0 3.3826 3.8016 -0.3908 N 0 0 1.3550 4.1472 0.9247 C 0 0 2.2757 3.3720 0.2352 C 0 0 0.3464 3.3632 1.4294 N 0 0 0.6449 2.1376 1.0539 C 0 0 1.8067 2.0874 0.3307 N 0 0 0.7208 6.3819 1.6616 N 0 0 -3.5888 -2.5120 -2.0704 P 0 0 -3.3228 -3.9636 -1.4173 O 0 0 -2.0200 -4.9150 -1.4278 P 0 0 -1.5623 -5.0258 0.1145 O 0 0 -1.0466 -3.9334 1.1851 P 0 0 1.5719 -1.2492 0.0040 C 0 0 3 0 0 0 2.2767 -0.1902 0.6742 O 0 0 0.8625 -0.5992 -1.1765 C 0 0 3 0 0 0 2.4375 0.9112 -0.2437 C 0 0 3 0 0 0 1.8740 0.4498 -1.5865 C 0 0 3 0 0 0 0.6358 -1.9452 0.9805 C 0 0 -0.0068 -3.0331 0.3358 O 0 0 -2.3318 -2.9721 1.3823 O 0 0 -0.5072 -4.5248 2.4549 O 0 0 -2.6361 -6.3797 -1.7299 O 0 0 -0.9365 -4.4953 -2.3778 O 0 0 -5.0314 -2.0691 -1.4941 O 0 0 -3.4827 -2.4804 -3.5674 O 0 0 -2.5567 -1.5380 -1.2997 O 0 0 1.2976 1.4930 -2.3458 O 0 0 0.5955 -1.5159 -2.2208 O 0 0 4.3813 5.5732 -0.7452 H 0 0 0.0559 1.2596 1.2785 H 0 0 0.9188 7.3728 1.6904 H 0 0 -0.1045 6.0217 2.1214 H 0 0 2.3118 -1.9766 -0.3554 H 0 0 -0.0845 -0.1312 -0.8866 H 0 0 3.5096 1.1231 -0.3229 H 0 0 2.6702 -0.0042 -2.1896 H 0 0 1.2020 -2.3163 1.8420 H 0 0 -0.1166 -1.2481 1.3648 H 0 0 -2.3097 -2.2895 2.0863 H 0 0 -3.3467 -6.7227 -1.1472 H 0 0 -5.4584 -1.2636 -1.8559 H 0 0 -2.5715 -1.5104 -0.3196 H 0 0 0.8757 1.0890 -3.1232 H 0 0 1.4318 -1.9397 -2.4777 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 206 > 6.33945 > -9.02365 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4061 -3.6850 0.1036 N 0 0 0.9902 -2.4681 -0.0001 C 0 0 -0.8624 -3.7629 0.6004 C 0 0 0.4872 -1.2628 0.3264 N 0 0 -1.4786 -2.5572 0.9716 C 0 0 -0.7596 -1.3815 0.8070 C 0 0 -2.7212 -2.2944 1.4959 N 0 0 -2.7585 -0.9880 1.6473 C 0 0 -1.5953 -0.3880 1.2402 N 0 0 -1.5007 -4.9826 0.7270 N 0 0 0.1161 7.5688 0.5158 P 0 0 0.9844 7.0159 1.7570 O 0 0 2.3994 6.2436 1.8222 P 0 0 2.2320 4.9940 0.8182 O 0 0 3.2663 3.8528 0.3403 P 0 0 0.2294 2.4635 0.2662 C 0 0 3 0 0 0 -0.7909 1.4622 0.0285 O 0 0 0.1814 2.7611 1.7649 C 0 0 3 0 0 0 -1.3397 1.0386 1.2876 C 0 0 3 0 0 0 -0.3359 1.4606 2.3457 C 0 0 3 0 0 0 1.5693 1.8994 -0.2057 C 0 0 2.4250 2.9308 -0.6841 O 0 0 4.2736 4.6580 -0.6366 O 0 0 3.9513 3.1150 1.4541 O 0 0 3.4126 7.2321 1.0413 O 0 0 2.8390 5.8744 3.2091 O 0 0 -0.4014 6.2299 -0.2276 O 0 0 0.8349 8.5315 -0.3839 O 0 0 -1.2291 8.1600 1.1867 O 0 0 -0.9252 1.6429 3.6169 O 0 0 -0.7653 3.8094 1.9750 O 0 0 1.9984 -2.4655 -0.4002 H 0 0 -3.5939 -0.4266 2.0434 H 0 0 -1.0230 -5.8287 0.4479 H 0 0 -2.4408 -5.0370 1.0950 H 0 0 -0.0374 3.3446 -0.3276 H 0 0 1.1298 3.0777 2.2033 H 0 0 -2.3055 1.5418 1.4217 H 0 0 0.4873 0.7425 2.4383 H 0 0 1.4132 1.2109 -1.0431 H 0 0 2.0788 1.3279 0.5773 H 0 0 3.8977 5.1686 -1.3849 H 0 0 3.1884 7.5165 0.1298 H 0 0 -0.8983 5.5634 0.2931 H 0 0 -1.2022 9.0504 1.5970 H 0 0 -1.3046 0.7900 3.8887 H 0 0 -0.8755 3.9083 2.9363 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 207 > 6.36612 > -8.99698 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5522 -5.1197 4.7928 N 0 0 -1.4979 -4.7629 3.8938 C 0 0 0.7166 -4.6483 4.6277 C 0 0 -1.3728 -3.9755 2.8097 N 0 0 0.9530 -3.8167 3.5217 C 0 0 -0.1130 -3.5337 2.6781 C 0 0 2.0946 -3.1885 3.0891 N 0 0 1.7324 -2.5330 2.0086 C 0 0 0.4034 -2.7125 1.7121 N 0 0 1.7176 -4.9811 5.5210 N 0 0 -2.2432 -0.5883 4.7306 P 0 0 -2.3390 0.9212 4.1711 O 0 0 -1.9204 1.5598 2.7497 P 0 0 -2.8174 0.7389 1.6877 O 0 0 -3.2623 1.0909 0.1762 P 0 0 -2.5122 -2.3378 -0.0678 C 0 0 3 0 0 0 -1.6238 -1.7856 0.9294 O 0 0 -1.7173 -3.4440 -0.7519 C 0 0 3 0 0 0 -0.2607 -2.0910 0.5807 C 0 0 3 0 0 0 -0.3041 -2.8997 -0.7147 C 0 0 3 0 0 0 -2.9105 -1.2231 -1.0349 C 0 0 -3.8108 -0.3162 -0.4035 O 0 0 -4.6169 1.9471 0.3983 O 0 0 -2.2158 1.7851 -0.6458 O 0 0 -2.6162 3.0186 2.7820 O 0 0 -0.4498 1.5665 2.4535 O 0 0 -0.6574 -0.8955 4.7420 O 0 0 -3.0778 -1.5795 3.9739 O 0 0 -2.6158 -0.4619 6.2973 O 0 0 0.6767 -3.9080 -0.8273 O 0 0 -1.8244 -4.6334 0.0221 O 0 0 -2.4893 -5.1646 4.0727 H 0 0 2.3822 -1.9181 1.4006 H 0 0 2.6568 -4.6282 5.3974 H 0 0 1.5071 -5.5814 6.3065 H 0 0 -3.3927 -2.7183 0.4611 H 0 0 -2.0661 -3.6776 -1.7621 H 0 0 0.2473 -1.1341 0.4099 H 0 0 -0.1756 -2.2126 -1.5605 H 0 0 -2.0397 -0.6740 -1.4059 H 0 0 -3.4391 -1.6420 -1.8970 H 0 0 -5.0428 2.3677 -0.3786 H 0 0 -2.1878 3.7369 3.2944 H 0 0 -0.0589 -0.2821 5.2189 H 0 0 -2.7329 -1.2814 6.8235 H 0 0 1.5468 -3.4753 -0.7923 H 0 0 -1.2038 -5.2805 -0.3543 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 208 > 6.4321 > -8.931 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7753 -0.3596 -0.6204 N 0 0 5.1022 -0.6937 0.5061 C 0 0 5.0741 -0.2013 -1.7807 C 0 0 3.7817 -0.9051 0.6663 N 0 0 3.6855 -0.3991 -1.7204 C 0 0 3.1306 -0.7385 -0.4953 C 0 0 2.7104 -0.3229 -2.6853 N 0 0 1.5876 -0.6133 -2.0626 C 0 0 1.7879 -0.8723 -0.7334 N 0 0 5.7183 0.1354 -2.9569 N 0 0 -0.8607 2.2340 2.8124 P 0 0 -2.2862 2.0662 2.0776 O 0 0 -3.1390 3.0781 1.1542 P 0 0 -4.3806 2.1909 0.6188 O 0 0 -4.3926 0.6938 0.0056 P 0 0 -1.5171 -1.3127 -0.1453 C 0 0 3 0 0 0 -0.3900 -0.4319 0.0121 O 0 0 -0.9368 -2.6515 -0.5699 C 0 0 3 0 0 0 0.7848 -1.2304 0.2519 C 0 0 3 0 0 0 0.3367 -2.6921 0.2470 C 0 0 3 0 0 0 -2.4940 -0.7258 -1.1537 C 0 0 -2.9418 0.5401 -0.6866 O 0 0 -4.3112 -0.2357 1.3268 O 0 0 -5.5622 0.4005 -0.8880 O 0 0 -3.8222 4.0890 2.2138 O 0 0 -2.3469 3.7495 0.0697 O 0 0 -0.5787 0.7663 3.4278 O 0 0 -0.8028 3.3554 3.8081 O 0 0 0.2095 2.3497 1.6075 O 0 0 1.2836 -3.5870 -0.3021 O 0 0 -1.7908 -3.7289 -0.2332 O 0 0 5.7093 -0.8061 1.3979 H 0 0 0.6110 -0.6500 -2.5250 H 0 0 5.1966 0.2499 -3.8155 H 0 0 6.7212 0.2649 -2.9581 H 0 0 -2.0006 -1.3906 0.8353 H 0 0 -0.7172 -2.7000 -1.6425 H 0 0 1.1761 -0.9503 1.2361 H 0 0 0.1124 -3.0261 1.2679 H 0 0 -3.3482 -1.3896 -1.3201 H 0 0 -2.0004 -0.5509 -2.1148 H 0 0 -3.5977 -0.0696 1.9790 H 0 0 -4.3644 3.7180 2.9421 H 0 0 -0.6029 -0.0106 2.8294 H 0 0 1.1414 2.5703 1.8197 H 0 0 2.0856 -3.5349 0.2456 H 0 0 -2.6238 -3.6075 -0.7195 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 209 > 6.44576 > -8.91734 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7734 2.0409 -1.3710 N 0 0 0.6848 1.2520 -1.2165 C 0 0 2.9985 1.5354 -1.0495 C 0 0 0.6219 -0.0184 -0.7762 N 0 0 3.0417 0.2146 -0.5753 C 0 0 1.8442 -0.4806 -0.4712 C 0 0 4.0946 -0.5704 -0.1725 N 0 0 3.5521 -1.7193 0.1664 C 0 0 2.1897 -1.7191 -0.0005 N 0 0 4.1411 2.3007 -1.1913 N 0 0 -2.2467 -10.1763 -0.8888 P 0 0 -2.5040 -8.9416 0.1177 O 0 0 -3.2899 -7.5472 -0.0880 P 0 0 -2.9586 -6.6912 1.2392 O 0 0 -1.5568 -6.2558 1.9119 P 0 0 -1.0018 -2.8258 0.0044 C 0 0 3 0 0 0 0.0973 -2.4074 0.8411 O 0 0 -0.3836 -3.2218 -1.3320 C 0 0 3 0 0 0 1.3371 -2.8651 0.2675 C 0 0 3 0 0 0 0.9864 -3.7279 -0.9415 C 0 0 3 0 0 0 -1.8030 -3.8985 0.7469 C 0 0 -1.0078 -5.0543 0.9778 O 0 0 -2.0057 -5.5201 3.2808 O 0 0 -0.5770 -7.3759 2.1095 O 0 0 -2.4486 -6.8056 -1.2505 O 0 0 -4.7544 -7.6945 -0.3817 O 0 0 -1.5364 -11.3022 0.0262 O 0 0 -1.4863 -9.8148 -2.1313 O 0 0 -3.7245 -10.7760 -1.1490 O 0 0 1.9194 -3.6207 -2.0000 O 0 0 -1.1192 -4.2043 -2.0309 O 0 0 -0.2636 1.7056 -1.4836 H 0 0 4.0903 -2.5837 0.5308 H 0 0 4.0706 3.2471 -1.5400 H 0 0 5.0478 1.9223 -0.9517 H 0 0 -1.6585 -1.9594 -0.1355 H 0 0 -0.2857 -2.3501 -1.9893 H 0 0 1.8468 -3.4658 1.0299 H 0 0 0.9414 -4.7846 -0.6542 H 0 0 -2.6902 -4.1838 0.1732 H 0 0 -2.1252 -3.5013 1.7147 H 0 0 -2.2452 -6.0696 4.0570 H 0 0 -1.4845 -6.6723 -1.1294 H 0 0 -1.1844 -12.1102 -0.4042 H 0 0 -4.2759 -11.0298 -0.3786 H 0 0 1.5655 -4.1238 -2.7531 H 0 0 -1.9987 -3.8335 -2.2163 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 210 > 6.54272 > -8.82038 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0446 -4.1772 2.1260 N 0 0 0.0691 -3.2763 2.3913 C 0 0 2.0994 -3.7918 1.3505 C 0 0 -0.0271 -1.9960 1.9857 N 0 0 2.0967 -2.4704 0.8780 C 0 0 1.0267 -1.6599 1.2262 C 0 0 2.9929 -1.7761 0.1000 N 0 0 2.4795 -0.5698 -0.0226 C 0 0 1.2819 -0.4542 0.6293 N 0 0 3.1196 -4.6757 1.0536 N 0 0 -2.8828 -2.3467 -0.4811 P 0 0 -2.6864 -0.7853 -0.8328 O 0 0 -2.3800 -0.0431 -2.2323 P 0 0 -2.0295 1.4740 -1.8145 O 0 0 -1.4732 2.7238 -2.6703 P 0 0 0.7306 2.8571 -0.2097 C 0 0 3 0 0 0 0.5669 1.4631 -0.5319 O 0 0 1.4048 2.8276 1.1547 C 0 0 3 0 0 0 0.4231 0.7137 0.6918 C 0 0 3 0 0 0 0.7491 1.6518 1.8521 C 0 0 3 0 0 0 -0.6356 3.5454 -0.2637 C 0 0 -1.0258 3.8516 -1.6025 O 0 0 -0.0765 2.1846 -3.2829 O 0 0 -2.4263 3.2231 -3.7186 O 0 0 -0.9517 -0.6582 -2.6747 O 0 0 -3.4619 -0.1776 -3.2636 O 0 0 -3.3069 -2.3317 1.0790 O 0 0 -1.7012 -3.2196 -0.7883 O 0 0 -4.2465 -2.7758 -1.2325 O 0 0 -0.4600 2.0588 2.4865 O 0 0 1.3069 4.0411 1.8650 O 0 0 -0.7435 -3.6371 3.0123 H 0 0 2.9295 0.2468 -0.5703 H 0 0 3.0858 -5.6181 1.4177 H 0 0 3.8972 -4.3898 0.4745 H 0 0 1.3916 3.3069 -0.9587 H 0 0 2.4687 2.5986 1.0074 H 0 0 -0.6113 0.3541 0.7283 H 0 0 1.3913 1.2167 2.6247 H 0 0 -0.6018 4.5044 0.2606 H 0 0 -1.4267 2.9420 0.1911 H 0 0 0.5995 1.8081 -2.6812 H 0 0 -0.2018 -0.6129 -2.0444 H 0 0 -4.0760 -1.7884 1.3540 H 0 0 -4.2172 -2.9710 -2.1937 H 0 0 -0.8602 1.2671 2.8845 H 0 0 1.6685 3.8904 2.7553 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 211 > 6.55868 > -8.80442 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9005 -3.8647 4.1783 N 0 0 1.9608 -2.5942 4.6419 C 0 0 1.5677 -4.0699 2.8713 C 0 0 1.7301 -1.4443 3.9796 N 0 0 1.3084 -2.9332 2.0911 C 0 0 1.4051 -1.6912 2.7008 C 0 0 0.9593 -2.7966 0.7698 N 0 0 0.8464 -1.4996 0.5783 C 0 0 1.1026 -0.7848 1.7181 N 0 0 1.4930 -5.3483 2.3514 N 0 0 -1.4170 5.2702 2.3266 P 0 0 -2.0457 6.1783 1.1514 O 0 0 -2.3329 5.8965 -0.4105 P 0 0 -1.1453 4.9161 -0.8896 O 0 0 -0.7655 4.3294 -2.3450 P 0 0 0.4762 2.1152 0.1492 C 0 0 3 0 0 0 -0.0335 1.1780 1.1111 O 0 0 1.9555 1.7983 -0.0117 C 0 0 3 0 0 0 1.0724 0.6588 1.8765 C 0 0 3 0 0 0 2.3209 1.4007 1.4027 C 0 0 3 0 0 0 -0.3260 2.0229 -1.1391 C 0 0 0.1183 3.0055 -2.0624 O 0 0 -2.1669 3.7623 -2.9210 O 0 0 -0.1017 5.3269 -3.2505 O 0 0 -3.6275 4.9273 -0.3851 O 0 0 -2.5031 7.1337 -1.2432 O 0 0 -1.9664 5.9676 3.6771 O 0 0 0.0756 5.1266 2.2651 O 0 0 -2.2307 3.8763 2.2604 O 0 0 3.4960 0.6182 1.4640 O 0 0 2.6791 2.9356 -0.4427 O 0 0 2.2313 -2.4907 5.6873 H 0 0 0.5837 -1.0318 -0.3600 H 0 0 1.6856 -6.1413 2.9476 H 0 0 1.2476 -5.4988 1.3823 H 0 0 0.3595 3.1223 0.5641 H 0 0 2.1357 0.9803 -0.7182 H 0 0 0.8717 0.8675 2.9331 H 0 0 2.4798 2.2962 2.0168 H 0 0 -1.3942 2.1366 -0.9250 H 0 0 -0.2090 1.0377 -1.6025 H 0 0 -2.6918 3.1309 -2.3854 H 0 0 -3.5884 4.1007 0.1416 H 0 0 -2.9324 6.1008 3.7826 H 0 0 -1.9290 3.1252 2.8146 H 0 0 4.2178 1.1412 1.0761 H 0 0 3.6219 2.6982 -0.4468 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 212 > 6.5713 > -8.7918 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.1361 -0.5319 -0.7901 N 0 0 4.6541 -1.6294 -1.4198 C 0 0 4.3055 0.1667 0.0369 C 0 0 3.4197 -2.1645 -1.3547 N 0 0 2.9933 -0.3107 0.1767 C 0 0 2.6367 -1.4476 -0.5331 C 0 0 1.9319 0.1471 0.9177 N 0 0 0.9508 -0.6926 0.6642 C 0 0 1.3181 -1.6657 -0.2246 N 0 0 4.7501 1.2942 0.7014 N 0 0 -1.1069 5.0453 1.0741 P 0 0 -2.0357 3.7431 1.2782 O 0 0 -1.6698 2.1782 1.4243 P 0 0 -3.0980 1.4408 1.5557 O 0 0 -3.5109 -0.1121 1.7182 P 0 0 -1.8391 -2.8248 -0.5863 C 0 0 3 0 0 0 -0.6137 -2.9618 0.1576 O 0 0 -1.4834 -2.0018 -1.8148 C 0 0 3 0 0 0 0.4998 -2.7515 -0.7386 C 0 0 3 0 0 0 -0.1035 -2.5379 -2.1290 C 0 0 3 0 0 0 -2.9303 -2.2325 0.2982 C 0 0 -2.6776 -0.8555 0.5496 O 0 0 -2.7497 -0.5577 3.0741 O 0 0 -4.9918 -0.3572 1.7188 O 0 0 -1.1677 1.7712 -0.0576 O 0 0 -0.6973 1.8655 2.5241 O 0 0 -0.0756 5.0227 2.3170 O 0 0 -1.8737 6.3300 0.9441 O 0 0 -0.1759 4.7070 -0.2019 O 0 0 0.6369 -1.6837 -2.9771 O 0 0 -2.3800 -2.2365 -2.8835 O 0 0 5.3577 -2.1454 -2.0642 H 0 0 -0.0370 -0.6369 1.0972 H 0 0 4.1316 1.8104 1.3123 H 0 0 5.7022 1.6078 0.5719 H 0 0 -2.1513 -3.8367 -0.8761 H 0 0 -1.4423 -0.9243 -1.6232 H 0 0 1.1236 -3.6529 -0.7150 H 0 0 -0.1918 -3.5032 -2.6432 H 0 0 -2.9719 -2.7646 1.2544 H 0 0 -3.9036 -2.3113 -0.1967 H 0 0 -2.9299 -1.4454 3.4508 H 0 0 -1.7555 1.9484 -0.8225 H 0 0 0.4669 4.2199 2.4683 H 0 0 0.3708 3.8927 -0.1882 H 0 0 0.5977 -0.7820 -2.6162 H 0 0 -3.2627 -1.9499 -2.5933 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 213 > 6.66788 > -8.69522 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9680 4.0953 -4.3256 N 0 0 -0.8313 4.0100 -2.9811 C 0 0 -1.0357 2.9418 -5.0511 C 0 0 -0.7486 2.9081 -2.2103 N 0 0 -0.9585 1.7339 -4.3405 C 0 0 -0.8214 1.7981 -2.9617 C 0 0 -0.9925 0.4269 -4.7608 N 0 0 -0.8777 -0.2894 -3.6628 C 0 0 -0.7719 0.4930 -2.5436 N 0 0 -1.1740 2.9768 -6.4259 N 0 0 1.2890 2.4479 5.5370 P 0 0 0.7138 1.0004 5.1160 O 0 0 0.8542 0.1541 3.7493 P 0 0 -0.0351 -1.1671 4.0035 O 0 0 -0.2670 -2.5024 3.1272 P 0 0 -0.5219 -2.2707 -0.7786 C 0 0 3 0 0 0 -1.4089 -1.1499 -0.9862 O 0 0 0.8955 -1.7574 -1.0264 C 0 0 3 0 0 0 -0.6333 0.0499 -1.1654 C 0 0 3 0 0 0 0.7848 -0.2820 -0.7181 C 0 0 3 0 0 0 -0.8090 -2.8705 0.5968 C 0 0 -0.5006 -1.9416 1.6279 O 0 0 1.2077 -3.1636 3.0564 O 0 0 -1.3408 -3.4161 3.6415 O 0 0 -0.0214 1.0023 2.6875 O 0 0 2.2682 -0.1122 3.3225 O 0 0 0.4835 3.4781 4.5879 O 0 0 2.7838 2.5643 5.4662 O 0 0 0.6669 2.7176 7.0033 O 0 0 1.7872 0.4712 -1.3715 O 0 0 1.8764 -2.3805 -0.2203 O 0 0 -0.7820 4.9576 -2.4556 H 0 0 -0.8659 -1.3699 -3.6264 H 0 0 -1.2257 3.8678 -6.9005 H 0 0 -1.2226 2.1212 -6.9624 H 0 0 -0.7730 -3.0268 -1.5315 H 0 0 1.1848 -1.9029 -2.0740 H 0 0 -1.0725 0.8287 -0.5322 H 0 0 0.8997 -0.1188 0.3588 H 0 0 -1.8731 -3.1140 0.6846 H 0 0 -0.2292 -3.7882 0.7413 H 0 0 1.5412 -3.6604 3.8336 H 0 0 -0.9545 1.2126 2.9043 H 0 0 -0.4970 3.4524 4.5853 H 0 0 0.9809 3.4920 7.5172 H 0 0 1.6266 1.4085 -1.1680 H 0 0 1.8739 -3.3281 -0.4384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 214 > 6.74386 > -8.61924 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6468 -0.0370 3.6431 N 0 0 -1.5945 -0.4317 2.3497 C 0 0 -0.4801 0.0737 4.3401 C 0 0 -0.5159 -0.7430 1.6064 N 0 0 0.7060 -0.2342 3.6554 C 0 0 0.6094 -0.6237 2.3262 C 0 0 2.0172 -0.2277 4.0643 N 0 0 2.7042 -0.6094 3.0097 C 0 0 1.8975 -0.8592 1.9291 N 0 0 -0.4815 0.4704 5.6644 N 0 0 -4.0409 1.2436 -1.5932 P 0 0 -2.6209 1.7104 -2.1934 O 0 0 -1.3980 2.5448 -1.5549 P 0 0 -0.3537 2.7309 -2.7641 O 0 0 0.3678 1.7563 -3.8251 P 0 0 1.5017 -1.2111 -1.5114 C 0 0 3 0 0 0 1.8841 -0.4077 -0.3806 O 0 0 0.9597 -2.4839 -0.8871 C 0 0 3 0 0 0 2.3751 -1.3057 0.6350 C 0 0 3 0 0 0 1.9452 -2.7234 0.2443 C 0 0 3 0 0 0 0.4918 -0.4620 -2.3655 C 0 0 1.1594 0.6394 -2.9689 O 0 0 -0.8548 0.9724 -4.5372 O 0 0 1.2470 2.4980 -4.7927 O 0 0 -2.0107 4.0303 -1.3686 O 0 0 -0.8182 1.9633 -0.2990 O 0 0 -4.8365 2.6301 -1.3523 O 0 0 -3.9598 0.3618 -0.3820 O 0 0 -4.8177 0.5839 -2.8468 O 0 0 3.0842 -3.4282 -0.2481 O 0 0 0.8768 -3.5565 -1.8011 O 0 0 -2.5516 -0.5099 1.8475 H 0 0 3.7790 -0.7238 2.9705 H 0 0 -1.3584 0.6789 6.1217 H 0 0 0.3844 0.5522 6.1797 H 0 0 2.4054 -1.4059 -2.1044 H 0 0 -0.0392 -2.3076 -0.4748 H 0 0 3.4676 -1.2077 0.6404 H 0 0 1.5171 -3.3169 1.0580 H 0 0 -0.3413 -0.0975 -1.7624 H 0 0 0.1068 -1.1119 -3.1571 H 0 0 -1.5148 0.5064 -3.9814 H 0 0 -2.4090 4.4795 -2.1443 H 0 0 -4.9431 3.2513 -2.1037 H 0 0 -4.5959 -0.3334 -3.1143 H 0 0 3.7054 -3.5285 0.4934 H 0 0 1.7766 -3.7553 -2.1111 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 215 > 6.75516 > -8.60794 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5803 -4.5631 2.0833 N 0 0 1.2977 -3.4472 1.8145 C 0 0 -0.7471 -4.4345 2.3711 C 0 0 0.8831 -2.1666 1.7866 N 0 0 -1.2807 -3.1361 2.3651 C 0 0 -0.4261 -2.0832 2.0703 C 0 0 -2.5511 -2.6734 2.6112 N 0 0 -2.4720 -1.3677 2.4717 C 0 0 -1.2054 -0.9599 2.1425 N 0 0 -1.5197 -5.5439 2.6592 N 0 0 -0.0679 1.3874 -5.5782 P 0 0 -0.3684 0.1928 -4.5393 O 0 0 -0.8536 0.1492 -3.0027 P 0 0 0.3198 0.8846 -2.1763 O 0 0 1.8593 0.4785 -1.9170 P 0 0 1.2107 1.3841 1.2508 C 0 0 3 0 0 0 0.1396 0.5001 0.8588 O 0 0 0.6840 2.1608 2.4596 C 0 0 3 0 0 0 -0.8150 0.4182 1.9322 C 0 0 3 0 0 0 -0.2063 1.1368 3.1358 C 0 0 3 0 0 0 1.6154 2.2518 0.0666 C 0 0 2.4428 1.5453 -0.8530 O 0 0 1.7592 -0.9031 -1.0829 O 0 0 2.6828 0.3580 -3.1677 O 0 0 -2.0708 1.2103 -2.9325 O 0 0 -1.1983 -1.2201 -2.4928 O 0 0 -1.5327 1.9576 -5.9568 O 0 0 0.7503 0.9875 -6.7718 O 0 0 0.5798 2.5745 -4.6946 O 0 0 0.6034 0.2565 3.9068 O 0 0 -0.0847 3.2933 2.0704 O 0 0 2.3471 -3.6077 1.5921 H 0 0 -3.2912 -0.6724 2.5971 H 0 0 -1.0956 -6.4616 2.6619 H 0 0 -2.5013 -5.4463 2.8808 H 0 0 2.0442 0.7368 1.5507 H 0 0 1.5060 2.5116 3.0908 H 0 0 -1.7044 0.9564 1.5810 H 0 0 -0.9788 1.5637 3.7829 H 0 0 2.2100 3.1018 0.4165 H 0 0 0.7459 2.6480 -0.4672 H 0 0 1.2275 -0.9296 -0.2598 H 0 0 -1.8970 2.1468 -3.1655 H 0 0 -2.1351 2.2493 -5.2409 H 0 0 1.5287 2.5212 -4.4522 H 0 0 1.0037 0.7804 4.6215 H 0 0 -0.7662 3.0055 1.4403 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 216 > 6.80535 > -8.55775 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3852 5.0363 -0.0421 N 0 0 1.5135 4.4595 -0.5181 C 0 0 -0.4656 4.2840 0.7136 C 0 0 1.9442 3.1938 -0.3577 N 0 0 -0.1056 2.9471 0.9430 C 0 0 1.0761 2.4853 0.3815 C 0 0 -0.7190 1.9519 1.6618 N 0 0 0.0758 0.9098 1.5476 C 0 0 1.1537 1.1630 0.7394 N 0 0 -1.6268 4.8294 1.2283 N 0 0 -4.0522 -0.4997 0.2238 P 0 0 -3.1995 -1.0396 -1.0357 O 0 0 -1.6536 -0.8348 -1.4558 P 0 0 -0.8385 -1.5606 -0.2673 O 0 0 -0.6512 -3.1156 0.1223 P 0 0 2.5863 -1.9767 -0.0893 C 0 0 3 0 0 0 1.8487 -1.0935 0.7643 O 0 0 2.6475 -1.2658 -1.4338 C 0 0 3 0 0 0 2.2393 0.2479 0.4237 C 0 0 3 0 0 0 2.6624 0.2070 -1.0516 C 0 0 3 0 0 0 2.0069 -3.3878 -0.0385 C 0 0 0.7198 -3.5416 -0.6206 O 0 0 -0.3012 -3.0638 1.7001 O 0 0 -1.8395 -3.9689 -0.2166 O 0 0 -1.4847 -1.8361 -2.7139 O 0 0 -1.2619 0.5876 -1.7274 O 0 0 -3.7204 1.0794 0.3020 O 0 0 -5.5166 -0.8227 0.1553 O 0 0 -3.2893 -1.1153 1.5083 O 0 0 3.9893 0.7096 -1.1731 O 0 0 1.4957 -1.5276 -2.2191 O 0 0 2.1552 5.1046 -1.1084 H 0 0 -0.0877 -0.0463 2.0253 H 0 0 -2.2551 4.2701 1.7890 H 0 0 -1.8506 5.7971 1.0403 H 0 0 3.6012 -2.0200 0.3299 H 0 0 3.5244 -1.5848 -2.0067 H 0 0 3.0712 0.5330 1.0805 H 0 0 2.0176 0.8014 -1.7074 H 0 0 2.6749 -4.0614 -0.5859 H 0 0 1.9711 -3.7467 0.9951 H 0 0 -0.2894 -3.9015 2.2101 H 0 0 -0.6407 -1.8312 -3.2133 H 0 0 -4.2303 1.6413 0.9233 H 0 0 -2.3288 -0.9495 1.6145 H 0 0 3.9732 1.6407 -0.8925 H 0 0 1.5908 -1.0335 -3.0513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 217 > 6.83319 > -8.52991 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8594 -5.1199 2.0586 N 0 0 -1.4875 -4.1715 1.1673 C 0 0 -2.2889 -4.7256 3.2915 C 0 0 -1.4754 -2.8333 1.3173 N 0 0 -2.3134 -3.3461 3.5502 C 0 0 -1.9028 -2.4856 2.5407 C 0 0 -2.6836 -2.6395 4.6686 N 0 0 -2.5005 -1.3769 4.3499 C 0 0 -2.0313 -1.2295 3.0694 N 0 0 -2.6796 -5.6560 4.2365 N 0 0 -5.6325 5.8580 -2.2629 P 0 0 -4.7973 4.5391 -1.8599 O 0 0 -3.6828 4.2658 -0.7267 P 0 0 -3.2255 2.7367 -0.9562 O 0 0 -2.7038 1.9433 -2.2608 P 0 0 -1.1472 0.5877 0.2672 C 0 0 3 0 0 0 -2.1953 0.0463 1.0898 O 0 0 0.1346 0.1904 0.9793 C 0 0 3 0 0 0 -1.7301 0.0510 2.4549 C 0 0 3 0 0 0 -0.2399 0.3978 2.4352 C 0 0 3 0 0 0 -1.2528 0.0379 -1.1476 C 0 0 -2.4797 0.4220 -1.7617 O 0 0 -4.0317 1.8335 -3.1783 O 0 0 -1.5302 2.5727 -2.9542 O 0 0 -2.4061 5.1234 -1.2252 O 0 0 -4.1253 4.5736 0.6744 O 0 0 -6.3498 6.3036 -0.8838 O 0 0 -6.5812 5.6725 -3.4113 O 0 0 -4.5228 7.0084 -2.4955 O 0 0 -0.0836 1.7728 2.7838 O 0 0 1.2505 0.9525 0.5702 O 0 0 -1.1551 -4.5409 0.2031 H 0 0 -2.6880 -0.5325 4.9994 H 0 0 -2.6469 -6.6409 4.0114 H 0 0 -2.9977 -5.3618 5.1500 H 0 0 -1.2606 1.6776 0.2519 H 0 0 0.3576 -0.8680 0.8055 H 0 0 -2.3171 0.8094 2.9871 H 0 0 0.3800 -0.1895 3.1197 H 0 0 -1.2431 -1.0567 -1.1339 H 0 0 -0.4179 0.3759 -1.7696 H 0 0 -4.8437 1.4435 -2.7904 H 0 0 -2.0544 4.9680 -2.1275 H 0 0 -5.7957 6.4543 -0.0885 H 0 0 -4.0373 7.0330 -3.3473 H 0 0 -0.3619 1.8699 3.7106 H 0 0 1.0669 1.8850 0.7760 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 218 > 6.83343 > -8.52967 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.5842 -2.7040 -2.7287 N 0 0 -5.0269 -2.1116 -1.5943 C 0 0 -3.2776 -2.5402 -3.0871 C 0 0 -4.3431 -1.3466 -0.7221 N 0 0 -2.4757 -1.7575 -2.2412 C 0 0 -3.0664 -1.2096 -1.1122 C 0 0 -1.1488 -1.4064 -2.3092 N 0 0 -0.9358 -0.6623 -1.2442 C 0 0 -2.0676 -0.5091 -0.4890 N 0 0 -2.7807 -3.1267 -4.2358 N 0 0 -5.2072 -0.4751 3.8710 P 0 0 -5.1108 0.9526 3.1259 O 0 0 -5.3749 2.4493 3.6715 P 0 0 -4.1765 2.7370 4.7119 O 0 0 -2.6262 3.1434 4.5294 P 0 0 -0.4485 1.4995 1.6771 C 0 0 3 0 0 0 -1.4413 1.4553 0.6327 O 0 0 -0.3286 0.0737 2.2022 C 0 0 3 0 0 0 -2.2028 0.2369 0.7489 C 0 0 3 0 0 0 -1.7212 -0.4802 2.0065 C 0 0 3 0 0 0 -0.8530 2.5740 2.6882 C 0 0 -2.1142 2.2715 3.2701 O 0 0 -2.7046 4.6563 3.9609 O 0 0 -1.8020 2.9981 5.7762 O 0 0 -5.0287 3.3738 2.3908 O 0 0 -6.7505 2.6644 4.2328 O 0 0 -6.7607 -0.5787 4.3084 O 0 0 -4.2384 -0.6666 5.0014 O 0 0 -5.0864 -1.5704 2.6902 O 0 0 -1.7320 -1.8898 1.8880 O 0 0 0.0830 0.0218 3.5538 O 0 0 -6.0727 -2.2761 -1.3581 H 0 0 0.0115 -0.2147 -0.9759 H 0 0 -3.3930 -3.6825 -4.8177 H 0 0 -1.8126 -3.0062 -4.5010 H 0 0 0.5002 1.8072 1.2228 H 0 0 0.3965 -0.4933 1.6062 H 0 0 -3.2567 0.5199 0.8449 H 0 0 -2.3559 -0.2211 2.8594 H 0 0 -0.9487 3.5381 2.1776 H 0 0 -0.0996 2.6690 3.4767 H 0 0 -3.2439 4.8373 3.1622 H 0 0 -4.1695 3.2490 1.9343 H 0 0 -7.4532 -0.4766 3.6217 H 0 0 -4.1997 -1.8048 2.3431 H 0 0 -1.3391 -2.2561 2.6985 H 0 0 0.0598 -0.9093 3.8326 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 219 > 6.88386 > -8.47924 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2037 -3.3164 1.3808 N 0 0 3.1516 -2.1176 0.7546 C 0 0 2.1531 -3.6904 2.1664 C 0 0 2.1744 -1.1924 0.7887 N 0 0 1.0798 -2.7912 2.2701 C 0 0 1.1609 -1.5951 1.5699 C 0 0 -0.1016 -2.8654 2.9667 N 0 0 -0.7272 -1.7405 2.6974 C 0 0 -0.0052 -0.9358 1.8525 N 0 0 2.1586 -4.9056 2.8255 N 0 0 1.3032 6.7638 -0.1508 P 0 0 2.2992 5.9232 -1.0996 O 0 0 2.5338 5.9201 -2.6963 P 0 0 3.4342 4.6099 -2.9728 O 0 0 3.1166 3.0296 -2.8853 P 0 0 0.5278 1.7347 -0.2273 C 0 0 3 0 0 0 -0.1462 0.4849 -0.0182 O 0 0 1.2007 2.0631 1.0963 C 0 0 3 0 0 0 -0.4491 0.3644 1.3861 C 0 0 3 0 0 0 0.1614 1.5799 2.0861 C 0 0 3 0 0 0 1.4899 1.6196 -1.3995 C 0 0 2.0668 2.8880 -1.6650 O 0 0 2.2239 2.7550 -4.2063 O 0 0 4.3373 2.1622 -2.7770 O 0 0 1.0823 5.5374 -3.2968 O 0 0 3.1105 7.1962 -3.2371 O 0 0 1.4239 8.2810 -0.6965 O 0 0 1.5671 6.6237 1.3203 O 0 0 -0.1827 6.3196 -0.6033 O 0 0 0.7215 1.2791 3.3493 O 0 0 1.4370 3.4526 1.2203 O 0 0 4.0132 -1.8709 0.1436 H 0 0 -1.6966 -1.4545 3.0827 H 0 0 2.9509 -5.5251 2.7245 H 0 0 1.3788 -5.1814 3.4069 H 0 0 -0.2264 2.4981 -0.4624 H 0 0 2.1519 1.5353 1.2251 H 0 0 -1.5412 0.3844 1.4832 H 0 0 -0.6071 2.3485 2.2365 H 0 0 0.9551 1.2686 -2.2889 H 0 0 2.2817 0.8926 -1.1902 H 0 0 1.4217 3.2966 -4.3621 H 0 0 0.6201 4.7457 -2.9482 H 0 0 1.2484 8.4608 -1.6447 H 0 0 -0.5456 5.4725 -0.2675 H 0 0 1.1504 2.0862 3.6806 H 0 0 1.7794 3.6132 2.1160 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 220 > 7.01526 > -8.34784 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4605 3.0132 0.0216 N 0 0 -1.0255 1.9489 -0.6910 C 0 0 -0.6101 3.5879 0.9176 C 0 0 0.1710 1.3311 -0.6422 N 0 0 0.6747 3.0333 1.0287 C 0 0 0.9850 1.9349 0.2370 C 0 0 1.7466 3.3882 1.8089 N 0 0 2.6941 2.5344 1.4913 C 0 0 2.2874 1.6353 0.5359 N 0 0 -1.0068 4.6763 1.6716 N 0 0 -5.1796 -0.7529 -0.4855 P 0 0 -3.9966 -1.8001 -0.1465 O 0 0 -2.4194 -1.5853 0.1181 P 0 0 -1.8365 -3.0700 0.3564 O 0 0 -0.3589 -3.5792 0.7615 P 0 0 2.8440 -1.6767 -0.4127 C 0 0 3 0 0 0 2.7021 -0.6667 0.5990 O 0 0 2.4788 -0.9600 -1.6993 C 0 0 3 0 0 0 3.1294 0.5825 0.0126 C 0 0 3 0 0 0 3.2057 0.3606 -1.5054 C 0 0 3 0 0 0 2.0215 -2.9075 -0.0657 C 0 0 0.6290 -2.6237 -0.0970 O 0 0 -0.1789 -3.0343 2.2741 O 0 0 -0.1314 -5.0530 0.5927 O 0 0 -1.8407 -1.1977 -1.3407 O 0 0 -2.0930 -0.6066 1.2080 O 0 0 -5.1032 0.3088 0.7305 O 0 0 -6.5237 -1.3855 -0.6946 O 0 0 -4.6071 0.0760 -1.7491 O 0 0 2.6493 1.4078 -2.2733 O 0 0 2.9560 -1.6666 -2.8279 O 0 0 -1.7405 1.5395 -1.3960 H 0 0 3.6882 2.5171 1.9174 H 0 0 -1.9407 5.0469 1.5607 H 0 0 -0.3734 5.1033 2.3339 H 0 0 3.8998 -1.9814 -0.4309 H 0 0 1.4002 -0.8083 -1.8093 H 0 0 4.1454 0.7696 0.3834 H 0 0 4.2559 0.2621 -1.8087 H 0 0 2.2892 -3.2556 0.9380 H 0 0 2.2182 -3.7123 -0.7810 H 0 0 -0.6131 -3.5205 3.0069 H 0 0 -2.0116 -1.8022 -2.0938 H 0 0 -5.7974 0.9977 0.8036 H 0 0 -5.1935 0.7219 -2.1975 H 0 0 2.6708 1.1330 -3.2055 H 0 0 2.7902 -1.1137 -3.6103 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 221 > 7.05105 > -8.31205 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0862 1.2914 -6.6001 N 0 0 -3.4577 1.6500 -5.3482 C 0 0 -2.0703 0.3927 -6.7503 C 0 0 -2.9541 1.2367 -4.1693 N 0 0 -1.4757 -0.1016 -5.5792 C 0 0 -1.9594 0.3566 -4.3628 C 0 0 -0.4549 -1.0007 -5.3842 N 0 0 -0.3225 -1.0910 -4.0776 C 0 0 -1.2081 -0.2849 -3.4139 N 0 0 -1.6557 -0.0056 -8.0071 N 0 0 -0.6768 0.7832 4.6406 P 0 0 0.8657 0.3651 4.8534 O 0 0 2.0645 -0.0502 3.8594 P 0 0 1.3800 -0.9974 2.7492 O 0 0 1.0200 -2.5705 2.7714 P 0 0 -0.4513 -0.9473 0.0096 C 0 0 3 0 0 0 -0.1338 -0.4809 -1.3161 O 0 0 -1.9777 -1.0753 0.0992 C 0 0 3 0 0 0 -1.3573 -0.1336 -1.9816 C 0 0 3 0 0 0 -2.4421 -0.9938 -1.3431 C 0 0 3 0 0 0 0.3021 -2.2534 0.2443 C 0 0 0.0023 -2.7715 1.5311 O 0 0 2.3864 -3.2809 2.2770 O 0 0 0.4948 -3.0838 4.0805 O 0 0 2.3889 1.3104 3.0492 O 0 0 3.2587 -0.6527 4.5414 O 0 0 -1.3860 -0.5320 4.0259 O 0 0 -1.3468 1.3095 5.8768 O 0 0 -0.6639 1.8132 3.3961 O 0 0 -2.4793 -2.3030 -1.9009 O 0 0 -2.5050 0.0287 0.8337 O 0 0 -4.2699 2.3665 -5.2892 H 0 0 0.3904 -1.7236 -3.5663 H 0 0 -0.9033 -0.6723 -8.1149 H 0 0 -2.1088 0.3744 -8.8269 H 0 0 -0.0935 -0.1931 0.7194 H 0 0 -2.3022 -1.9885 0.6063 H 0 0 -1.5317 0.9307 -1.7804 H 0 0 -3.4343 -0.5481 -1.4617 H 0 0 0.0247 -3.0077 -0.4984 H 0 0 1.3808 -2.0971 0.1291 H 0 0 3.1153 -3.4033 2.9220 H 0 0 1.6721 1.7661 2.5608 H 0 0 -2.3646 -0.5584 3.9644 H 0 0 -0.3453 1.5001 2.5235 H 0 0 -1.5780 -2.6645 -1.9042 H 0 0 -2.2025 0.8522 0.4152 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 222 > 7.11012 > -8.25298 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6427 -3.4042 3.4643 N 0 0 -3.7703 -2.3182 2.6655 C 0 0 -2.3905 -3.8031 3.8312 C 0 0 -2.8045 -1.5322 2.1516 N 0 0 -1.3108 -3.0476 3.3490 C 0 0 -1.5918 -1.9591 2.5371 C 0 0 0.0451 -3.1781 3.5273 N 0 0 0.5778 -2.1928 2.8355 C 0 0 -0.3710 -1.4198 2.2216 N 0 0 -2.2086 -4.9067 4.6432 N 0 0 -2.3625 1.5082 -4.4533 P 0 0 -0.9377 1.7367 -3.7378 O 0 0 0.3705 2.5712 -4.1813 P 0 0 1.4493 2.2045 -3.0381 O 0 0 2.1028 0.7980 -2.5839 P 0 0 1.9394 0.7789 1.0968 C 0 0 3 0 0 0 1.1358 -0.3715 0.7428 O 0 0 1.2599 1.4025 2.3102 C 0 0 3 0 0 0 -0.1602 -0.2662 1.3643 C 0 0 3 0 0 0 -0.2001 1.0971 2.0499 C 0 0 3 0 0 0 1.9787 1.7168 -0.1081 C 0 0 2.7587 1.1140 -1.1385 O 0 0 0.8228 -0.1306 -2.2427 O 0 0 3.0484 0.2034 -3.5866 O 0 0 0.9056 1.7750 -5.4821 O 0 0 0.1364 4.0383 -4.3892 O 0 0 -2.0392 0.6072 -5.7547 O 0 0 -3.1118 2.7740 -4.7558 O 0 0 -3.1542 0.4944 -3.4758 O 0 0 -1.0102 1.1466 3.2040 O 0 0 1.6924 0.7358 3.4923 O 0 0 -4.7876 -2.0463 2.4050 H 0 0 1.6381 -1.9991 2.7487 H 0 0 -3.0120 -5.4257 4.9696 H 0 0 -1.2794 -5.1992 4.9140 H 0 0 2.9449 0.4074 1.3229 H 0 0 1.4585 2.4703 2.4401 H 0 0 -0.9119 -0.3244 0.5689 H 0 0 -0.5941 1.8295 1.3341 H 0 0 2.4629 2.6621 0.1548 H 0 0 0.9732 1.9344 -0.4820 H 0 0 0.9657 -1.0827 -2.0552 H 0 0 1.6598 2.1463 -5.9872 H 0 0 -1.5621 -0.2414 -5.6366 H 0 0 -2.7358 -0.3601 -3.2385 H 0 0 -0.8926 2.0237 3.6069 H 0 0 2.6447 0.9059 3.5908 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 223 > 7.14373 > -8.21937 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.0758 -0.1920 1.8287 N 0 0 3.8640 0.2262 1.3945 C 0 0 5.5275 -1.4153 1.4285 C 0 0 2.9934 -0.4103 0.5887 N 0 0 4.6901 -2.1620 0.5845 C 0 0 3.4713 -1.6075 0.2179 C 0 0 4.8485 -3.4022 0.0161 N 0 0 3.7527 -3.5986 -0.6839 C 0 0 2.8843 -2.5399 -0.5949 N 0 0 6.7595 -1.8862 1.8429 N 0 0 -4.5777 5.3883 1.7211 P 0 0 -3.8934 3.9571 1.4258 O 0 0 -4.4893 2.5638 0.8733 P 0 0 -3.2228 1.5652 0.8653 O 0 0 -3.0959 0.0013 0.4885 P 0 0 -0.0880 -0.8821 -1.0498 C 0 0 3 0 0 0 0.6203 -1.9335 -0.3675 O 0 0 0.8820 -0.3561 -2.0925 C 0 0 3 0 0 0 1.6032 -2.4770 -1.2727 C 0 0 3 0 0 0 1.5464 -1.6375 -2.5510 C 0 0 3 0 0 0 -0.5353 0.1758 -0.0530 C 0 0 -1.5503 -0.3703 0.7851 O 0 0 -3.8900 -0.7409 1.6858 O 0 0 -3.5823 -0.3527 -0.8871 O 0 0 -5.3940 2.0205 2.0978 O 0 0 -5.2107 2.6645 -0.4390 O 0 0 -5.2755 5.7720 0.3140 O 0 0 -3.6456 6.4338 2.2584 O 0 0 -5.8325 5.0332 2.6749 O 0 0 2.8000 -1.4142 -3.1656 O 0 0 0.1939 0.2883 -3.1481 O 0 0 3.5545 1.2054 1.7433 H 0 0 3.5345 -4.4793 -1.2728 H 0 0 7.3335 -1.3176 2.4503 H 0 0 7.0921 -2.7929 1.5439 H 0 0 -0.9684 -1.3363 -1.5225 H 0 0 1.6079 0.3476 -1.6708 H 0 0 1.3052 -3.5098 -1.4894 H 0 0 0.9112 -2.1383 -3.2921 H 0 0 0.2893 0.4768 0.5998 H 0 0 -0.9149 1.0668 -0.5639 H 0 0 -3.6295 -0.5550 2.6128 H 0 0 -4.9828 1.9227 2.9828 H 0 0 -5.6713 6.6632 0.2093 H 0 0 -5.6725 4.8690 3.6285 H 0 0 3.3290 -0.8402 -2.5864 H 0 0 0.8472 0.4935 -3.8386 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 224 > 7.16371 > -8.19939 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1357 -3.3771 0.3440 N 0 0 2.0509 -2.1735 -0.2694 C 0 0 1.4679 -3.5612 1.5190 C 0 0 1.3755 -1.0762 0.1203 N 0 0 0.7322 -2.4725 2.0141 C 0 0 0.7335 -1.2954 1.2777 C 0 0 -0.0320 -2.3344 3.1474 N 0 0 -0.4860 -1.1007 3.1033 C 0 0 -0.0547 -0.4297 1.9870 N 0 0 1.5222 -4.7724 2.1835 N 0 0 0.7081 7.1881 1.4816 P 0 0 1.1008 7.4903 -0.0517 O 0 0 1.6522 6.5532 -1.2424 P 0 0 0.4369 5.5443 -1.5787 O 0 0 0.2779 4.4374 -2.7459 P 0 0 0.1292 2.2212 -0.2004 C 0 0 3 0 0 0 -0.6154 1.0812 0.2599 O 0 0 1.3099 2.3209 0.7521 C 0 0 3 0 0 0 -0.3999 0.9476 1.6794 C 0 0 3 0 0 0 0.6727 1.9602 2.0808 C 0 0 3 0 0 0 0.5202 2.0232 -1.6579 C 0 0 1.1389 3.1780 -2.2031 O 0 0 -1.2744 3.9997 -2.6225 O 0 0 0.6809 4.9155 -4.1110 O 0 0 1.6708 7.5535 -2.5137 O 0 0 2.9694 5.8899 -0.9646 O 0 0 -0.3976 6.0135 1.3798 O 0 0 0.2515 8.3878 2.2599 O 0 0 1.9944 6.4398 2.1094 O 0 0 0.0352 3.1075 2.6404 O 0 0 1.9002 3.6012 0.7451 O 0 0 2.6013 -2.0829 -1.1996 H 0 0 -1.1259 -0.6409 3.8444 H 0 0 2.0619 -5.5333 1.7941 H 0 0 1.0285 -4.9035 3.0560 H 0 0 -0.5080 3.1094 -0.1117 H 0 0 2.0739 1.5788 0.4946 H 0 0 -1.3600 1.1537 2.1675 H 0 0 1.3995 1.5960 2.8134 H 0 0 -0.3469 1.7370 -2.2631 H 0 0 1.2262 1.1905 -1.7519 H 0 0 -1.9625 4.5819 -3.0086 H 0 0 0.8474 8.0295 -2.7531 H 0 0 -0.1660 5.1877 0.9045 H 0 0 2.7637 6.9772 2.3945 H 0 0 -0.3822 2.8298 3.4738 H 0 0 2.5566 3.6255 1.4620 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 225 > 7.17759 > -8.18551 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1137 5.8898 -0.9461 N 0 0 -0.6931 5.1378 -0.1606 C 0 0 1.1849 5.2935 -1.5452 C 0 0 -0.5969 3.8275 0.1364 N 0 0 1.3757 3.9247 -1.2994 C 0 0 0.4670 3.2809 -0.4726 C 0 0 2.3375 3.0455 -1.7350 N 0 0 2.0235 1.8926 -1.1831 C 0 0 0.8963 1.9806 -0.4107 N 0 0 2.0378 6.0198 -2.3548 N 0 0 -4.7008 -1.5659 1.1314 P 0 0 -3.3578 -1.9622 0.3311 O 0 0 -2.6922 -3.3931 -0.0034 P 0 0 -1.2723 -3.0195 -0.6641 O 0 0 -0.0413 -3.9146 -1.1936 P 0 0 1.0207 -1.2961 0.4002 C 0 0 3 0 0 0 0.3633 -0.3064 -0.4107 O 0 0 1.8165 -0.5160 1.4353 C 0 0 3 0 0 0 0.2642 0.9160 0.3481 C 0 0 3 0 0 0 0.8726 0.6318 1.7212 C 0 0 3 0 0 0 1.8841 -2.2003 -0.4698 C 0 0 1.1469 -2.8616 -1.4927 O 0 0 0.4365 -4.7453 0.1087 O 0 0 -0.3961 -4.7799 -2.3695 O 0 0 -2.2940 -3.9771 1.4506 O 0 0 -3.5498 -4.3057 -0.8301 O 0 0 -4.3853 -1.9334 2.6723 O 0 0 -5.9542 -2.1850 0.5852 O 0 0 -4.6830 0.0502 1.1162 O 0 0 1.5439 1.7326 2.2997 O 0 0 2.0572 -1.2798 2.6022 O 0 0 -1.5289 5.6627 0.2892 H 0 0 2.5759 0.9720 -1.3097 H 0 0 1.8687 7.0057 -2.5023 H 0 0 2.8318 5.5774 -2.7976 H 0 0 0.2434 -1.8869 0.8965 H 0 0 2.7756 -0.1493 1.0519 H 0 0 -0.7992 1.1645 0.4377 H 0 0 0.0948 0.3056 2.4233 H 0 0 2.6449 -1.6042 -0.9847 H 0 0 2.4073 -2.9499 0.1318 H 0 0 0.6304 -4.2666 0.9423 H 0 0 -1.7400 -3.4278 2.0447 H 0 0 -5.1074 -1.8679 3.3328 H 0 0 -3.8889 0.5186 1.4510 H 0 0 0.8915 2.4444 2.4158 H 0 0 2.6067 -2.0402 2.3473 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 226 > 7.27931 > -8.08379 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9173 -3.8485 -2.5066 N 0 0 2.7402 -3.2065 -2.3217 C 0 0 4.9637 -3.5447 -1.6860 C 0 0 2.4274 -2.2684 -1.4081 N 0 0 4.7400 -2.5746 -0.6960 C 0 0 3.4794 -1.9971 -0.6212 C 0 0 5.5687 -2.0556 0.2686 N 0 0 4.8299 -1.1829 0.9185 C 0 0 3.5544 -1.1087 0.4177 N 0 0 6.1859 -4.1736 -1.8337 N 0 0 -5.9282 3.7910 1.5613 P 0 0 -4.7090 2.8277 1.1330 O 0 0 -3.1209 2.9324 1.3956 P 0 0 -2.4819 1.7050 0.5671 O 0 0 -2.7085 1.1939 -0.9480 P 0 0 0.4054 0.2095 0.0693 C 0 0 3 0 0 0 1.8152 0.3712 -0.1558 O 0 0 0.2714 -1.0343 0.9343 C 0 0 3 0 0 0 2.5207 -0.2374 0.9448 C 0 0 3 0 0 0 1.4737 -0.8955 1.8461 C 0 0 3 0 0 0 -0.3255 0.1285 -1.2629 C 0 0 -1.7182 -0.0775 -1.0818 O 0 0 -4.1721 0.5079 -0.8817 O 0 0 -2.5636 2.2520 -2.0023 O 0 0 -2.6767 4.2345 0.5463 O 0 0 -2.7265 2.9742 2.8432 O 0 0 -7.2281 3.1518 0.8457 O 0 0 -6.0770 3.9766 3.0441 O 0 0 -5.6838 5.1651 0.7477 O 0 0 1.8881 -2.1385 2.3788 O 0 0 -0.9430 -1.0599 1.6616 O 0 0 1.9429 -3.4865 -3.0018 H 0 0 5.1597 -0.5816 1.7549 H 0 0 6.9599 -3.9469 -1.2239 H 0 0 6.3071 -4.8680 -2.5583 H 0 0 0.0509 1.0900 0.6189 H 0 0 0.3318 -1.9574 0.3483 H 0 0 3.0276 0.5698 1.4869 H 0 0 1.2412 -0.2335 2.6895 H 0 0 0.0620 -0.7022 -1.8623 H 0 0 -0.1470 1.0343 -1.8533 H 0 0 -4.5813 0.1869 -1.7132 H 0 0 -2.8923 4.2721 -0.4098 H 0 0 -7.2124 3.0082 -0.1244 H 0 0 -5.5846 5.1272 -0.2272 H 0 0 1.1288 -2.5216 2.8502 H 0 0 -1.0122 -0.2344 2.1707 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 227 > 7.31233 > -8.05077 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3643 4.6186 1.6130 N 0 0 -0.5851 3.2841 1.5573 C 0 0 0.8314 5.1030 1.1702 C 0 0 0.2340 2.3135 1.1113 N 0 0 1.7589 4.1684 0.6830 C 0 0 1.3977 2.8277 0.6865 C 0 0 3.0241 4.3277 0.1733 N 0 0 3.4248 3.1124 -0.1297 C 0 0 2.4760 2.1656 0.1639 N 0 0 1.1039 6.4580 1.2055 N 0 0 -3.9893 -2.7143 -0.3978 P 0 0 -3.5069 -4.2424 -0.5715 O 0 0 -2.0694 -4.9655 -0.4710 P 0 0 -1.6092 -4.7169 1.0562 O 0 0 -0.3805 -3.8683 1.6709 P 0 0 1.2748 -1.0223 0.6056 C 0 0 3 0 0 0 2.1428 0.0213 1.0764 O 0 0 0.7373 -0.5359 -0.7308 C 0 0 3 0 0 0 2.6442 0.7436 -0.0667 C 0 0 3 0 0 0 1.9546 0.1617 -1.3031 C 0 0 3 0 0 0 0.2023 -1.3095 1.6463 C 0 0 -0.6623 -2.3458 1.2081 O 0 0 -0.7025 -3.8599 3.2563 O 0 0 0.9763 -4.4043 1.3162 O 0 0 -2.4535 -6.5361 -0.4796 O 0 0 -1.0678 -4.5618 -1.5118 O 0 0 -2.8648 -1.8330 -1.1506 O 0 0 -5.3921 -2.4598 -0.8687 O 0 0 -3.7439 -2.3966 1.1669 O 0 0 1.6219 1.1140 -2.2942 O 0 0 0.3289 -1.6186 -1.5462 O 0 0 -1.5525 2.9549 1.9213 H 0 0 4.3832 2.8577 -0.5615 H 0 0 0.4088 7.0991 1.5631 H 0 0 1.9912 6.8147 0.8770 H 0 0 1.8785 -1.9266 0.4567 H 0 0 -0.1072 0.1522 -0.6146 H 0 0 3.7229 0.5532 -0.1176 H 0 0 2.6144 -0.5753 -1.7777 H 0 0 -0.4037 -0.4169 1.8352 H 0 0 0.6621 -1.5740 2.6054 H 0 0 -1.5801 -3.5435 3.5589 H 0 0 -2.6766 -6.9656 -1.3327 H 0 0 -3.0228 -0.8742 -1.2831 H 0 0 -2.8494 -2.5303 1.5445 H 0 0 0.9246 1.6929 -1.9429 H 0 0 0.1071 -1.2575 -2.4215 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 228 > 7.31461 > -8.04849 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0667 0.6891 3.6972 N 0 0 -0.9858 0.4768 2.3630 C 0 0 -0.1359 0.1111 4.5095 C 0 0 -0.0832 -0.2524 1.6805 N 0 0 0.8519 -0.6737 3.8944 C 0 0 0.8134 -0.8036 2.5130 C 0 0 1.9084 -1.3785 4.4185 N 0 0 2.5011 -1.9263 3.3799 C 0 0 1.8788 -1.6045 2.2010 N 0 0 -0.1762 0.2995 5.8780 N 0 0 6.3875 -4.9236 -2.5028 P 0 0 5.5747 -5.4813 -3.7786 O 0 0 4.7701 -4.7363 -4.9619 P 0 0 3.6736 -3.8206 -4.2108 O 0 0 2.6692 -2.6892 -4.7766 P 0 0 1.4681 -1.4787 -1.2126 C 0 0 3 0 0 0 2.1717 -0.9931 -0.0556 O 0 0 0.6424 -2.6559 -0.7029 C 0 0 3 0 0 0 2.3101 -2.0686 0.8937 C 0 0 3 0 0 0 1.5163 -3.2663 0.3747 C 0 0 3 0 0 0 2.4855 -1.7683 -2.3148 C 0 0 1.8217 -2.1768 -3.4988 O 0 0 3.6480 -1.4534 -5.1391 O 0 0 1.8191 -3.1477 -5.9270 O 0 0 5.8379 -3.6666 -5.5361 O 0 0 4.2019 -5.6594 -6.0003 O 0 0 5.2412 -4.3003 -1.5496 O 0 0 7.5017 -3.9709 -2.8247 O 0 0 6.8522 -6.2466 -1.7008 O 0 0 2.4123 -4.2167 -0.1937 O 0 0 0.2319 -3.5767 -1.6883 O 0 0 -1.7515 0.9598 1.7656 H 0 0 3.3765 -2.5602 3.4190 H 0 0 -0.9034 0.8740 6.2814 H 0 0 0.5145 -0.1286 6.4794 H 0 0 0.7935 -0.6909 -1.5681 H 0 0 -0.2622 -2.2579 -0.2281 H 0 0 3.3814 -2.2906 0.9698 H 0 0 0.9308 -3.7894 1.1376 H 0 0 3.2029 -2.5314 -2.0024 H 0 0 3.0621 -0.8604 -2.5226 H 0 0 4.2697 -1.1179 -4.4591 H 0 0 6.2537 -3.0312 -4.9154 H 0 0 4.4856 -4.8673 -1.2860 H 0 0 7.6392 -6.7399 -2.0158 H 0 0 2.9736 -4.5523 0.5262 H 0 0 1.0265 -4.0092 -2.0443 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 229 > 7.32102 > -8.04208 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 -0.6230 6.4569 N 0 0 3.6140 -0.3682 5.4198 C 0 0 1.4851 -0.2068 6.3747 C 0 0 3.3448 0.2605 4.2593 N 0 0 1.1018 0.4631 5.2029 C 0 0 2.0604 0.6490 4.2179 C 0 0 -0.0997 1.0033 4.8148 N 0 0 0.1217 1.5068 3.6193 C 0 0 1.4132 1.3129 3.2079 N 0 0 0.5987 -0.4411 7.4089 N 0 0 -4.7256 -2.2546 -0.4468 P 0 0 -3.6195 -1.9152 -1.5712 O 0 0 -3.5335 -0.7137 -2.6447 P 0 0 -2.3672 0.2584 -2.1024 O 0 0 -2.1768 1.0568 -0.7147 P 0 0 0.8176 2.8870 0.2995 C 0 0 3 0 0 0 1.0122 1.5964 0.9102 O 0 0 1.3494 3.9036 1.2977 C 0 0 3 0 0 0 2.0078 1.7181 1.9457 C 0 0 3 0 0 0 2.5235 3.1540 1.8870 C 0 0 3 0 0 0 -0.6553 3.0824 -0.0286 C 0 0 -1.0307 2.1507 -1.0387 O 0 0 -3.5277 1.9386 -0.5978 O 0 0 -1.8971 0.1805 0.4720 O 0 0 -2.8524 -1.4156 -3.9326 O 0 0 -4.8391 -0.0315 -2.9329 O 0 0 -4.0140 -3.3937 0.4531 O 0 0 -6.0706 -2.6489 -0.9846 O 0 0 -4.7483 -0.9690 0.5301 O 0 0 2.9136 3.6836 3.1378 O 0 0 1.7745 5.0950 0.6625 O 0 0 4.6333 -0.7187 5.5413 H 0 0 -0.6160 2.0161 3.0157 H 0 0 0.9147 -0.9260 8.2377 H 0 0 -0.3617 -0.1315 7.3457 H 0 0 1.4025 2.8962 -0.6292 H 0 0 0.6198 4.1627 2.0737 H 0 0 2.8091 1.0054 1.7216 H 0 0 3.3837 3.2236 1.2090 H 0 0 -0.8386 4.0870 -0.4211 H 0 0 -1.2807 2.9386 0.8586 H 0 0 -3.7759 2.5246 -1.3441 H 0 0 -1.9965 -1.8812 -3.8205 H 0 0 -3.1365 -3.2044 0.8484 H 0 0 -5.2384 -0.1676 0.2480 H 0 0 3.6412 3.1326 3.4736 H 0 0 0.9970 5.4928 0.2353 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 230 > 7.33626 > -8.02684 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5712 1.1315 0.6553 N 0 0 2.2320 1.0136 0.4963 C 0 0 4.3584 0.0565 0.3710 C 0 0 1.5182 -0.0535 0.0843 N 0 0 3.7140 -1.1092 -0.0706 C 0 0 2.3300 -1.0879 -0.1843 C 0 0 4.2129 -2.3349 -0.4368 N 0 0 3.1583 -3.0441 -0.7733 C 0 0 1.9924 -2.3345 -0.6363 N 0 0 5.7316 0.1266 0.5110 N 0 0 -1.2041 4.1792 -0.0025 P 0 0 -1.4142 3.8346 1.5611 O 0 0 -1.8976 2.5037 2.3357 P 0 0 -2.9712 1.8449 1.3288 O 0 0 -3.5882 0.3610 1.2079 P 0 0 -1.5224 -2.5203 -0.3752 C 0 0 3 0 0 0 -0.2014 -2.6203 0.1804 O 0 0 -1.3073 -1.7037 -1.6366 C 0 0 3 0 0 0 0.6803 -2.8571 -0.9396 C 0 0 3 0 0 0 -0.0312 -2.3185 -2.1902 C 0 0 3 0 0 0 -2.5055 -1.9472 0.6352 C 0 0 -2.3098 -0.5493 0.8055 O 0 0 -3.8842 -0.0554 2.7421 O 0 0 -4.7651 0.2475 0.2829 O 0 0 -0.6240 1.5156 2.2281 O 0 0 -2.3988 2.7249 3.7324 O 0 0 -0.5391 2.8392 -0.6143 O 0 0 -0.4338 5.4379 -0.2729 O 0 0 -2.7028 4.1544 -0.6073 O 0 0 0.7267 -1.3536 -2.8993 O 0 0 -2.3783 -1.8435 -2.5494 O 0 0 1.6603 1.9032 0.7340 H 0 0 3.1775 -4.0679 -1.1216 H 0 0 6.3137 -0.6699 0.2902 H 0 0 6.1588 0.9858 0.8291 H 0 0 -1.8553 -3.5387 -0.6194 H 0 0 -1.1536 -0.6372 -1.4337 H 0 0 0.7728 -3.9477 -1.0237 H 0 0 -0.2466 -3.1397 -2.8842 H 0 0 -3.5286 -2.1291 0.2900 H 0 0 -2.3749 -2.4242 1.6116 H 0 0 -4.6776 0.3112 3.1870 H 0 0 0.1295 1.6449 2.8425 H 0 0 -0.2198 2.8481 -1.5415 H 0 0 -3.2844 4.9314 -0.4651 H 0 0 0.1634 -1.0077 -3.6127 H 0 0 -3.1773 -1.4945 -2.1191 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 231 > 7.36893 > -7.99417 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3455 -4.5041 1.9862 N 0 0 1.0515 -3.3500 2.0272 C 0 0 -0.9661 -4.4566 1.6132 C 0 0 0.6387 -2.1013 1.7409 N 0 0 -1.4961 -3.1963 1.2948 C 0 0 -0.6536 -2.0966 1.3788 C 0 0 -2.7542 -2.8127 0.8965 N 0 0 -2.6814 -1.5078 0.7453 C 0 0 -1.4287 -1.0252 1.0229 N 0 0 -1.7290 -5.6081 1.5576 N 0 0 5.9632 4.1241 3.3005 P 0 0 5.5747 3.2295 4.5861 O 0 0 4.2693 2.3272 4.8807 P 0 0 4.3593 1.1213 3.8128 O 0 0 3.3625 -0.1138 3.5210 P 0 0 0.8687 1.7037 1.0477 C 0 0 3 0 0 0 0.3072 0.4913 0.4981 O 0 0 -0.2067 2.3061 1.9576 C 0 0 3 0 0 0 -1.0530 0.3710 0.9506 C 0 0 3 0 0 0 -1.1405 1.1481 2.2580 C 0 0 3 0 0 0 2.2289 1.3832 1.6621 C 0 0 2.0762 0.5299 2.7865 O 0 0 4.1248 -0.9506 2.3659 O 0 0 3.0289 -0.9307 4.7365 O 0 0 4.6155 1.6121 6.2884 O 0 0 2.9729 3.0830 4.8700 O 0 0 7.4570 4.6430 3.6366 O 0 0 4.9908 5.2199 2.9746 O 0 0 6.1990 3.0608 2.1074 O 0 0 -0.6490 0.3755 3.3453 O 0 0 0.2859 2.9555 3.1088 O 0 0 2.0881 -3.4458 2.3318 H 0 0 -3.4959 -0.8649 0.4404 H 0 0 -1.3111 -6.4973 1.7954 H 0 0 -2.7009 -5.5702 1.2818 H 0 0 1.0397 2.3817 0.2027 H 0 0 -0.7616 3.0527 1.3753 H 0 0 -1.6781 0.8435 0.1819 H 0 0 -2.1613 1.4592 2.4994 H 0 0 2.7316 2.3024 1.9781 H 0 0 2.8527 0.8774 0.9191 H 0 0 4.4379 -0.4884 1.5602 H 0 0 5.4467 1.0973 6.3662 H 0 0 8.1510 3.9836 3.8497 H 0 0 5.4186 2.6820 1.6495 H 0 0 -0.7330 0.9172 4.1483 H 0 0 0.7710 2.3029 3.6414 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 232 > 7.39142 > -7.97168 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2893 -1.8206 -3.6696 N 0 0 -2.5688 -0.6780 -3.5795 C 0 0 -3.6168 -2.4811 -2.5214 C 0 0 -2.1054 -0.0596 -2.4766 N 0 0 -3.1743 -1.9204 -1.3126 C 0 0 -2.4484 -0.7397 -1.3712 C 0 0 -3.3214 -2.3310 -0.0097 N 0 0 -2.6944 -1.4234 0.7086 C 0 0 -2.1606 -0.4299 -0.0677 N 0 0 -4.3514 -3.6515 -2.5621 N 0 0 2.6086 -0.3891 -2.2565 P 0 0 3.6090 0.7455 -1.6920 O 0 0 3.3021 2.0804 -0.8367 P 0 0 2.7226 1.5416 0.5643 O 0 0 3.3638 0.7581 1.8174 P 0 0 0.1487 0.9090 2.1115 C 0 0 3 0 0 0 -0.1341 0.2315 0.8775 O 0 0 -1.2176 1.1490 2.7275 C 0 0 3 0 0 0 -1.3984 0.7156 0.3862 C 0 0 3 0 0 0 -2.0419 1.5353 1.5104 C 0 0 3 0 0 0 1.0780 0.0644 2.9711 C 0 0 2.2466 -0.3220 2.2560 O 0 0 4.5049 -0.1694 1.1414 O 0 0 3.8693 1.6435 2.9192 O 0 0 4.7703 2.6446 -0.4648 O 0 0 2.4140 3.0692 -1.5344 O 0 0 3.6008 -1.4520 -2.9634 O 0 0 1.5141 0.1180 -3.1498 O 0 0 2.0901 -1.1825 -0.9486 O 0 0 -1.8629 2.9228 1.2271 O 0 0 -1.1843 2.1431 3.7286 O 0 0 -2.3344 -0.1973 -4.5231 H 0 0 -2.6004 -1.4395 1.7853 H 0 0 -4.6528 -4.0226 -3.4528 H 0 0 -4.5902 -4.1391 -1.7094 H 0 0 0.6355 1.8622 1.8746 H 0 0 -1.6068 0.2212 3.1625 H 0 0 -1.1860 1.3440 -0.4863 H 0 0 -3.1135 1.3650 1.6509 H 0 0 0.5802 -0.8654 3.2656 H 0 0 1.3683 0.5949 3.8838 H 0 0 4.2504 -0.7758 0.4136 H 0 0 5.4071 2.0489 -0.0158 H 0 0 4.3324 -1.8388 -2.4373 H 0 0 1.3745 -0.7866 -0.4065 H 0 0 -2.3750 3.1232 0.4250 H 0 0 -2.1034 2.3275 3.9866 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 233 > 7.40571 > -7.95739 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6789 -4.1339 1.8748 N 0 0 1.1197 -2.9766 1.3294 C 0 0 -0.5969 -4.1869 2.3544 C 0 0 0.4613 -1.8119 1.1813 N 0 0 -1.3717 -3.0212 2.2434 C 0 0 -0.7889 -1.9032 1.6613 C 0 0 -2.6656 -2.7534 2.6191 N 0 0 -2.8684 -1.5010 2.2733 C 0 0 -1.7608 -0.9389 1.6892 N 0 0 -1.0921 -5.3454 2.9236 N 0 0 0.5835 -1.3046 -3.0934 P 0 0 0.4436 0.2202 -3.5927 O 0 0 1.4117 1.2049 -4.4270 P 0 0 0.8067 2.6804 -4.1619 O 0 0 0.5865 3.5139 -2.7940 P 0 0 0.2945 1.4649 0.5133 C 0 0 3 0 0 0 -0.7489 0.5375 0.1445 O 0 0 0.1832 1.6242 2.0231 C 0 0 3 0 0 0 -1.7042 0.4364 1.2168 C 0 0 3 0 0 0 -1.2946 1.4346 2.2944 C 0 0 3 0 0 0 0.1337 2.7346 -0.3181 C 0 0 0.3550 2.3747 -1.6761 O 0 0 2.0593 4.0944 -2.4638 O 0 0 -0.4875 4.5597 -2.8738 O 0 0 2.7914 1.1901 -3.5843 O 0 0 1.5664 0.8425 -5.8753 O 0 0 1.0516 -2.1105 -4.4142 O 0 0 -0.6458 -1.8645 -2.4381 O 0 0 1.8984 -1.3246 -2.1551 O 0 0 -1.9920 2.6603 2.0877 O 0 0 0.7042 2.8343 2.5271 O 0 0 2.1405 -2.9909 0.9630 H 0 0 -3.7871 -0.9494 2.4206 H 0 0 -0.5021 -6.1638 2.9866 H 0 0 -2.0377 -5.3823 3.2799 H 0 0 1.2504 0.9964 0.2504 H 0 0 0.7333 0.8031 2.4986 H 0 0 -2.6889 0.6640 0.7919 H 0 0 -1.4958 1.1117 3.3207 H 0 0 0.8646 3.4946 -0.0266 H 0 0 -0.8760 3.1477 -0.2450 H 0 0 2.8183 3.4759 -2.4152 H 0 0 2.7578 1.3524 -2.6177 H 0 0 1.8564 -1.8143 -4.8901 H 0 0 1.8213 -1.0186 -1.2264 H 0 0 -2.9376 2.4844 2.2317 H 0 0 0.1050 3.5530 2.2632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 234 > 7.43307 > -7.93003 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4068 -3.8950 3.1192 N 0 0 -0.6078 -3.1067 2.0378 C 0 0 0.6474 -3.6222 3.9403 C 0 0 0.1076 -2.0426 1.6278 N 0 0 1.4617 -2.5318 3.5965 C 0 0 1.1367 -1.8100 2.4562 C 0 0 2.5802 -2.0088 4.1986 N 0 0 2.9311 -0.9929 3.4407 C 0 0 2.0875 -0.8286 2.3718 N 0 0 0.8921 -4.3965 5.0587 N 0 0 -2.6033 5.5943 0.6368 P 0 0 -3.1406 5.2611 -0.8475 O 0 0 -2.3739 4.7824 -2.1838 P 0 0 -1.9102 3.2704 -1.8696 O 0 0 -1.0244 2.2264 -2.7229 P 0 0 0.7071 0.8704 -0.2666 C 0 0 3 0 0 0 0.9482 0.8221 1.1489 O 0 0 1.5191 -0.2697 -0.8601 C 0 0 3 0 0 0 2.2330 0.2085 1.3681 C 0 0 3 0 0 0 2.7636 -0.2331 0.0033 C 0 0 3 0 0 0 -0.7886 0.7793 -0.5306 C 0 0 -1.0990 0.8285 -1.9144 O 0 0 -1.9394 1.9382 -4.0261 O 0 0 0.3609 2.7052 -3.0476 O 0 0 -3.5703 4.5981 -3.2555 O 0 0 -1.2727 5.6971 -2.6349 O 0 0 -1.7710 4.2758 1.0636 O 0 0 -3.6692 5.9890 1.6174 O 0 0 -1.4503 6.7063 0.4266 O 0 0 3.4349 -1.4775 0.0372 O 0 0 1.8197 -0.0348 -2.2230 O 0 0 -1.4596 -3.3683 1.4197 H 0 0 3.7811 -0.3470 3.6152 H 0 0 0.2833 -5.1745 5.2717 H 0 0 1.6737 -4.1924 5.6663 H 0 0 1.0822 1.8318 -0.6377 H 0 0 1.0067 -1.2337 -0.7819 H 0 0 2.8882 0.9787 1.7925 H 0 0 3.4693 0.5137 -0.3809 H 0 0 -1.3217 1.5752 -0.0002 H 0 0 -1.1871 -0.1603 -0.1333 H 0 0 -2.8599 1.6251 -3.8955 H 0 0 -4.3267 4.0170 -3.0262 H 0 0 -1.0334 3.9754 0.4914 H 0 0 -1.7119 7.6414 0.2893 H 0 0 3.6704 -1.7067 -0.8776 H 0 0 2.4177 -0.7425 -2.5177 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 235 > 7.59085 > -7.77225 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4549 2.9541 -5.8028 N 0 0 0.6260 2.1569 -5.6304 C 0 0 -1.3510 3.0728 -4.7808 C 0 0 0.9709 1.4269 -4.5520 N 0 0 -1.0835 2.3491 -3.6084 C 0 0 0.0652 1.5726 -3.5720 C 0 0 -1.7708 2.2496 -2.4234 N 0 0 -1.0574 1.4295 -1.6816 C 0 0 0.0661 0.9902 -2.3305 N 0 0 -2.4698 3.8744 -4.9083 N 0 0 -2.5682 0.0352 5.1434 P 0 0 -1.2178 -0.4652 4.4165 O 0 0 -0.1022 -1.5427 4.8594 P 0 0 1.0507 -1.4221 3.7380 O 0 0 1.9749 -0.1861 3.2622 P 0 0 0.7705 -0.8924 0.2981 C 0 0 3 0 0 0 1.2157 0.2896 -0.4027 O 0 0 0.0602 -1.7585 -0.7396 C 0 0 3 0 0 0 1.0823 0.0824 -1.8221 C 0 0 3 0 0 0 0.7936 -1.4020 -2.0131 C 0 0 3 0 0 0 1.9833 -1.5445 0.9616 C 0 0 2.6431 -0.6672 1.8708 O 0 0 0.9083 0.9463 2.8191 O 0 0 2.9582 0.2835 4.2953 O 0 0 0.5675 -0.8848 6.1755 O 0 0 -0.6273 -2.9345 5.0606 O 0 0 -3.5095 -1.2783 5.1480 O 0 0 -2.3692 0.6864 6.4799 O 0 0 -3.2563 0.9809 4.0272 O 0 0 0.0400 -1.6841 -3.1748 O 0 0 0.1325 -3.1448 -0.4737 O 0 0 1.3042 2.0996 -6.4748 H 0 0 -1.3105 1.1245 -0.6754 H 0 0 -2.6270 4.3803 -5.7693 H 0 0 -3.1316 3.9609 -4.1488 H 0 0 0.0550 -0.5780 1.0630 H 0 0 -0.9985 -1.4865 -0.8240 H 0 0 2.0300 0.3655 -2.2934 H 0 0 1.7332 -1.9642 -2.0787 H 0 0 2.7297 -1.8131 0.2068 H 0 0 1.7076 -2.4600 1.4937 H 0 0 1.2304 1.8551 2.6393 H 0 0 0.9309 0.0245 6.1191 H 0 0 -3.3369 -1.9822 5.8090 H 0 0 -4.0616 1.4871 4.2669 H 0 0 -0.1860 -2.6296 -3.1531 H 0 0 -0.3111 -3.3013 0.3774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 236 > 7.65264 > -7.71046 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5462 -3.2412 4.3198 N 0 0 1.8896 -2.1244 4.7139 C 0 0 2.7309 -3.4566 2.9851 C 0 0 1.3636 -1.1443 3.9541 N 0 0 2.2191 -2.4908 2.1048 C 0 0 1.5658 -1.3961 2.6515 C 0 0 2.2383 -2.4060 0.7334 N 0 0 1.6126 -1.2829 0.4510 C 0 0 1.1803 -0.6374 1.5787 N 0 0 3.3960 -4.5810 2.5340 N 0 0 -2.8620 8.0988 -1.2128 P 0 0 -1.3878 7.9225 -0.5817 O 0 0 -0.8165 6.8566 0.4865 P 0 0 -0.7138 5.4652 -0.3211 O 0 0 0.1120 5.0242 -1.6348 P 0 0 -0.3480 2.2247 0.1402 C 0 0 3 0 0 0 -0.2990 0.8140 0.4483 O 0 0 0.4319 2.9382 1.2506 C 0 0 3 0 0 0 0.4657 0.6199 1.6479 C 0 0 3 0 0 0 1.3371 1.8581 1.8079 C 0 0 3 0 0 0 0.2453 2.4115 -1.2564 C 0 0 -0.3569 3.5082 -1.9324 O 0 0 -0.5998 5.8626 -2.8207 O 0 0 1.5965 5.2324 -1.5487 O 0 0 0.7249 7.3048 0.6794 O 0 0 -1.5987 6.7763 1.7652 O 0 0 -3.7498 8.6336 0.0282 O 0 0 -3.4192 6.8772 -1.8835 O 0 0 -2.7473 9.3939 -2.1713 O 0 0 2.5077 1.7643 1.0050 O 0 0 -0.4915 3.3449 2.2580 O 0 0 1.7726 -2.0050 5.7856 H 0 0 1.4502 -0.8929 -0.5447 H 0 0 3.7502 -5.2531 3.2007 H 0 0 3.5317 -4.7384 1.5446 H 0 0 -1.4027 2.5236 0.1419 H 0 0 0.9681 3.8232 0.8995 H 0 0 -0.2597 0.5451 2.4676 H 0 0 1.6365 2.0084 2.8499 H 0 0 0.0525 1.5232 -1.8681 H 0 0 1.3320 2.5406 -1.2361 H 0 0 -1.5702 5.7827 -2.9398 H 0 0 1.2979 7.3860 -0.1126 H 0 0 -3.4569 9.4372 0.5082 H 0 0 -2.3504 9.2912 -3.0624 H 0 0 2.9948 2.6002 1.1022 H 0 0 0.0223 3.7566 2.9737 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 237 > 7.67697 > -7.68613 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6349 2.0199 -0.3861 N 0 0 1.3445 1.6278 -0.4887 C 0 0 3.6011 1.0638 -0.2791 C 0 0 0.8440 0.3790 -0.5008 N 0 0 3.1812 -0.2758 -0.2830 C 0 0 1.8216 -0.5339 -0.3958 C 0 0 3.8910 -1.4472 -0.1877 N 0 0 2.9846 -2.3981 -0.2356 C 0 0 1.7119 -1.8989 -0.3712 N 0 0 4.9340 1.4133 -0.1705 N 0 0 -0.4375 1.7763 3.4368 P 0 0 -1.7658 2.5736 2.9841 O 0 0 -2.1984 3.1515 1.5388 P 0 0 -2.5049 1.8170 0.6858 O 0 0 -3.7418 0.7804 0.6811 P 0 0 -1.6535 -2.0632 -0.9892 C 0 0 3 0 0 0 -0.6201 -1.9687 0.0182 O 0 0 -0.9274 -2.3920 -2.2885 C 0 0 3 0 0 0 0.5221 -2.7318 -0.4160 C 0 0 3 0 0 0 0.1535 -3.3233 -1.7775 C 0 0 3 0 0 0 -2.4657 -0.7780 -0.9942 C 0 0 -3.0961 -0.6447 0.2758 O 0 0 -4.0903 0.5856 2.2488 O 0 0 -4.9101 1.2080 -0.1593 O 0 0 -3.6632 3.7822 1.8028 O 0 0 -1.2120 4.0883 0.9065 O 0 0 -0.7242 1.3320 4.9634 O 0 0 0.8365 2.5511 3.2569 O 0 0 -0.4770 0.3830 2.6203 O 0 0 1.2409 -3.4776 -2.6625 O 0 0 -0.3341 -1.2380 -2.8695 O 0 0 0.6178 2.4279 -0.5740 H 0 0 3.1846 -3.4594 -0.1782 H 0 0 5.1961 2.3896 -0.1714 H 0 0 5.6488 0.7027 -0.0914 H 0 0 -2.2902 -2.9045 -0.6863 H 0 0 -1.5702 -2.8602 -3.0400 H 0 0 0.6792 -3.5313 0.3182 H 0 0 -0.2882 -4.3144 -1.6100 H 0 0 -1.8266 0.0943 -1.1567 H 0 0 -3.2386 -0.8070 -1.7685 H 0 0 -3.3782 0.3095 2.8636 H 0 0 -3.7304 4.6595 2.2363 H 0 0 -1.5323 0.8132 5.1634 H 0 0 -1.2605 -0.2003 2.7048 H 0 0 0.8827 -3.7636 -3.5199 H 0 0 -1.0491 -0.6978 -3.2465 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 238 > 7.96775 > -7.39535 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7733 -0.1159 4.9602 N 0 0 -0.1284 0.6697 4.0661 C 0 0 -0.6871 -1.4706 4.8232 C 0 0 0.6204 0.3023 3.0087 N 0 0 0.0735 -1.9581 3.7492 C 0 0 0.6758 -1.0354 2.9076 C 0 0 0.3625 -3.2374 3.3446 N 0 0 1.1269 -3.0969 2.2819 C 0 0 1.3311 -1.7825 1.9595 N 0 0 -1.3236 -2.3145 5.7134 N 0 0 -1.3660 4.8308 -2.6783 P 0 0 -2.2768 3.8834 -3.6102 O 0 0 -3.3315 2.7027 -3.3087 P 0 0 -2.4758 1.5744 -2.5338 O 0 0 -1.2500 0.6502 -3.0329 P 0 0 1.4921 -0.4932 -1.2695 C 0 0 3 0 0 0 1.3185 -0.2974 0.1520 O 0 0 2.7297 -1.3670 -1.4136 C 0 0 3 0 0 0 2.1348 -1.2403 0.8781 C 0 0 3 0 0 0 2.6624 -2.2231 -0.1642 C 0 0 3 0 0 0 0.2253 -1.1498 -1.8138 C 0 0 -0.8542 -0.2228 -1.7313 O 0 0 -1.9649 -0.4185 -4.0141 O 0 0 -0.1179 1.4110 -3.6605 O 0 0 -4.2880 3.3004 -2.1511 O 0 0 -4.0649 2.1977 -4.5174 O 0 0 -2.4176 5.8668 -2.0190 O 0 0 -0.2270 5.4996 -3.3921 O 0 0 -0.9157 3.9074 -1.4314 O 0 0 3.9250 -2.7585 0.1790 O 0 0 3.8935 -0.5405 -1.4045 O 0 0 -0.2296 1.7379 4.2242 H 0 0 1.5517 -3.9177 1.7211 H 0 0 -1.8585 -1.9244 6.4772 H 0 0 -1.2542 -3.3182 5.6130 H 0 0 1.6320 0.4988 -1.7115 H 0 0 2.7572 -1.9527 -2.3366 H 0 0 2.9549 -0.6911 1.3579 H 0 0 1.9650 -3.0497 -0.3402 H 0 0 -0.0632 -2.0218 -1.2190 H 0 0 0.3594 -1.4679 -2.8530 H 0 0 -2.7255 -0.9368 -3.6752 H 0 0 -3.8884 3.5717 -1.2978 H 0 0 -3.1830 5.5196 -1.5149 H 0 0 -0.1672 3.2846 -1.5496 H 0 0 3.8305 -3.2116 1.0337 H 0 0 3.8513 0.0475 -0.6319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 239 > 8.18675 > -7.17635 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0376 -1.6201 6.1252 N 0 0 0.7425 -2.5326 5.4986 C 0 0 -0.5408 -0.5788 5.4002 C 0 0 1.1184 -2.5732 4.2061 N 0 0 -0.2060 -0.5282 4.0379 C 0 0 0.6062 -1.5322 3.5314 C 0 0 -0.5419 0.3645 3.0485 N 0 0 0.0507 -0.0868 1.9633 C 0 0 0.7646 -1.2296 2.2048 N 0 0 -1.3441 0.3764 5.9944 N 0 0 6.1936 -8.2914 -0.2447 P 0 0 5.4654 -7.1783 0.6668 O 0 0 4.2928 -6.1195 0.3382 P 0 0 4.7892 -5.3554 -0.9919 O 0 0 4.0236 -4.3885 -2.0313 P 0 0 1.8047 -1.4022 -1.0136 C 0 0 3 0 0 0 2.1921 -1.1043 0.3391 O 0 0 0.5425 -2.2494 -0.9092 C 0 0 3 0 0 0 1.5276 -2.0081 1.2432 C 0 0 3 0 0 0 0.6634 -2.9602 0.4218 C 0 0 3 0 0 0 2.9962 -1.9905 -1.7685 C 0 0 3.4902 -3.1586 -1.1303 O 0 0 5.2354 -3.7495 -2.8918 O 0 0 2.9707 -5.0725 -2.8545 O 0 0 3.0753 -7.0473 -0.1820 O 0 0 3.9407 -5.2167 1.4845 O 0 0 7.0588 -7.4244 -1.3002 O 0 0 5.2740 -9.2933 -0.8796 O 0 0 7.3213 -8.9357 0.7159 O 0 0 1.3309 -4.2058 0.2644 O 0 0 0.3240 -3.1130 -2.0030 O 0 0 1.1139 -3.3381 6.1230 H 0 0 -0.0057 0.3718 0.9855 H 0 0 -1.5640 0.3041 6.9786 H 0 0 -1.7162 1.1459 5.4543 H 0 0 1.5554 -0.4511 -1.4995 H 0 0 -0.3145 -1.5669 -0.8534 H 0 0 2.3117 -2.5341 1.7990 H 0 0 -0.3146 -3.1754 0.8648 H 0 0 3.8180 -1.2668 -1.7773 H 0 0 2.7241 -2.2072 -2.8070 H 0 0 5.9658 -3.2991 -2.4169 H 0 0 3.2355 -7.6678 -0.9246 H 0 0 7.6936 -6.7593 -0.9587 H 0 0 7.0536 -9.6131 1.3728 H 0 0 1.4381 -4.5942 1.1496 H 0 0 0.9952 -3.8157 -1.9683 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 240 > 8.27435 > -7.08875 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4071 -2.1318 -2.1313 N 0 0 0.1524 -1.6078 -1.0161 C 0 0 -1.6377 -1.6873 -2.5163 C 0 0 -0.3431 -0.6696 -0.1874 N 0 0 -2.2435 -0.7055 -1.7168 C 0 0 -1.5528 -0.2589 -0.5984 C 0 0 -3.4532 -0.0638 -1.8276 N 0 0 -3.5007 0.7542 -0.7988 C 0 0 -2.3717 0.6759 -0.0237 N 0 0 -2.2502 -2.1923 -3.6477 N 0 0 1.9218 8.6258 5.8118 P 0 0 1.4695 7.1022 5.5394 O 0 0 0.7748 6.0136 6.5067 P 0 0 0.7287 4.6655 5.6232 O 0 0 0.2234 3.1741 5.9745 P 0 0 -0.2394 1.4184 2.5391 C 0 0 3 0 0 0 -0.7665 1.8276 1.2647 O 0 0 -1.1646 0.3034 3.0164 C 0 0 3 0 0 0 -2.1554 1.4544 1.1848 C 0 0 3 0 0 0 -2.5181 0.7069 2.4656 C 0 0 3 0 0 0 -0.1320 2.6441 3.4426 C 0 0 0.5375 2.3061 4.6476 O 0 0 1.3227 2.6403 7.0334 O 0 0 -1.1941 3.0909 6.4626 O 0 0 1.9126 5.7081 7.6134 O 0 0 -0.5491 6.4364 7.0735 O 0 0 2.4121 9.1412 4.3599 O 0 0 2.9400 8.7985 6.9007 O 0 0 0.5434 9.4346 6.0469 O 0 0 -3.1736 1.5985 3.3632 O 0 0 -1.1594 0.1001 4.4116 O 0 0 1.1309 -1.9971 -0.7567 H 0 0 -4.3199 1.4202 -0.5639 H 0 0 -1.7806 -2.8998 -4.1961 H 0 0 -3.1623 -1.8621 -3.9324 H 0 0 0.7681 1.0140 2.3856 H 0 0 -0.8539 -0.6328 2.5372 H 0 0 -2.7292 2.3822 1.0738 H 0 0 -3.1813 -0.1517 2.3192 H 0 0 -1.1154 3.0747 3.6564 H 0 0 0.4455 3.4272 2.9383 H 0 0 2.2704 2.6611 6.7818 H 0 0 2.8053 5.4345 7.3129 H 0 0 1.7969 9.0690 3.5995 H 0 0 0.1044 9.3787 6.9223 H 0 0 -4.0141 1.8612 2.9506 H 0 0 -1.8542 -0.5484 4.6164 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 241 > 8.48781 > -6.87529 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7834 -3.6875 1.8344 N 0 0 2.1940 -2.4034 1.7157 C 0 0 0.4473 -3.9399 1.9422 C 0 0 1.4504 -1.2818 1.6892 N 0 0 -0.4178 -2.8348 1.9141 C 0 0 0.1433 -1.5715 1.7872 C 0 0 -1.7871 -2.7515 1.9919 N 0 0 -2.0556 -1.4666 1.9106 C 0 0 -0.9199 -0.7084 1.7838 N 0 0 -0.0206 -5.2342 2.0707 N 0 0 1.0514 -1.7527 5.9690 P 0 0 1.5208 -0.2111 6.0449 O 0 0 2.9705 0.4569 6.2773 P 0 0 3.7369 0.2844 4.8711 O 0 0 3.8204 1.1484 3.5132 P 0 0 0.6382 2.4901 1.6221 C 0 0 3 0 0 0 0.3075 1.1941 1.0816 O 0 0 -0.4453 2.8216 2.6494 C 0 0 3 0 0 0 -0.9151 0.7377 1.6863 C 0 0 3 0 0 0 -1.0391 1.4754 3.0128 C 0 0 3 0 0 0 2.0936 2.4810 2.0829 C 0 0 2.2998 1.5885 3.1728 O 0 0 4.5270 2.5239 3.9905 O 0 0 4.5407 0.4511 2.3946 O 0 0 2.6458 2.0375 6.3683 O 0 0 3.7164 -0.0865 7.4615 O 0 0 2.1351 -2.4482 4.9930 O 0 0 -0.3747 -1.9592 5.5486 O 0 0 1.4112 -2.3695 7.4183 O 0 0 -0.2562 0.8402 4.0122 O 0 0 0.0011 3.5687 3.7591 O 0 0 3.2661 -2.2607 1.6355 H 0 0 -3.0439 -1.0279 1.9400 H 0 0 0.6351 -6.0034 2.0871 H 0 0 -1.0113 -5.4192 2.1503 H 0 0 0.5649 3.2035 0.7921 H 0 0 -1.2199 3.4144 2.1465 H 0 0 -1.7266 1.0237 1.0050 H 0 0 -2.0701 1.5322 3.3748 H 0 0 2.4013 3.4840 2.3952 H 0 0 2.7329 2.1641 1.2516 H 0 0 4.1326 3.0285 4.7331 H 0 0 2.1343 2.4587 5.6461 H 0 0 3.0882 -2.3759 5.2125 H 0 0 0.8032 -2.2011 8.1692 H 0 0 -0.3868 1.3309 4.8413 H 0 0 0.6713 3.0426 4.2254 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 242 > 8.67145 > -6.69165 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3296 3.2670 -6.3091 N 0 0 0.6360 3.2597 -5.3599 C 0 0 -1.4279 2.4769 -6.1321 C 0 0 0.6814 2.5591 -4.2102 N 0 0 -1.4784 1.7037 -4.9626 C 0 0 -0.4168 1.7991 -4.0753 C 0 0 -2.4208 0.8208 -4.4937 N 0 0 -1.9442 0.3882 -3.3457 C 0 0 -0.7332 0.9525 -3.0448 N 0 0 -2.4392 2.4486 -7.0732 N 0 0 1.7498 1.2311 6.9353 P 0 0 0.7168 0.4338 5.9887 O 0 0 0.8879 -0.9165 5.1218 P 0 0 -0.4807 -1.0229 4.2756 O 0 0 -0.9607 -2.0059 3.0891 P 0 0 -0.6444 -0.7092 -0.1381 C 0 0 3 0 0 0 -0.8011 0.5975 -0.7260 O 0 0 0.0614 -1.5603 -1.1916 C 0 0 3 0 0 0 0.0770 0.7165 -1.8623 C 0 0 3 0 0 0 0.9378 -0.5437 -1.8887 C 0 0 3 0 0 0 0.0953 -0.5413 1.1886 C 0 0 0.1205 -1.7641 1.9102 O 0 0 -0.5740 -3.4777 3.6370 O 0 0 -2.3961 -1.8524 2.6789 O 0 0 1.9987 -0.5160 4.0180 O 0 0 1.2245 -2.1356 5.9303 O 0 0 0.8698 2.4101 7.6027 O 0 0 2.9847 1.7170 6.2321 O 0 0 2.0461 0.2313 8.1693 O 0 0 1.3045 -0.9667 -3.1869 O 0 0 0.8287 -2.6214 -0.6609 O 0 0 1.4861 3.9051 -5.5527 H 0 0 -2.4338 -0.3269 -2.6989 H 0 0 -2.3656 3.0214 -7.9026 H 0 0 -3.2513 1.8608 -6.9428 H 0 0 -1.6397 -1.1227 0.0586 H 0 0 -0.6593 -1.9870 -1.8990 H 0 0 0.6968 1.6070 -1.7089 H 0 0 1.8598 -0.3916 -1.3144 H 0 0 -0.3779 0.2428 1.7919 H 0 0 1.1281 -0.2165 1.0265 H 0 0 -1.1586 -3.9048 4.2987 H 0 0 1.8525 0.2817 3.4665 H 0 0 0.0519 2.1736 8.0894 H 0 0 1.2915 -0.1149 8.6916 H 0 0 1.8251 -0.2513 -3.5904 H 0 0 0.2292 -3.1829 -0.1401 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 243 > 8.70246 > -6.66064 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7291 0.4117 0.2915 N 0 0 -2.7746 0.1089 -0.6184 C 0 0 -3.3631 0.5706 1.5958 C 0 0 -1.4548 -0.0693 -0.4246 N 0 0 -2.0035 0.4046 1.9040 C 0 0 -1.1330 0.0933 0.8683 C 0 0 -1.3262 0.4954 3.0950 N 0 0 -0.0714 0.2447 2.7925 C 0 0 0.0996 -0.0153 1.4545 N 0 0 -4.3019 0.8811 2.5620 N 0 0 4.6576 -4.7501 -3.6826 P 0 0 5.8792 -4.5931 -2.6402 O 0 0 6.1227 -3.5602 -1.4234 P 0 0 5.9384 -2.1141 -2.1157 O 0 0 5.6008 -0.6535 -1.5169 P 0 0 1.6637 -1.0098 -1.3908 C 0 0 3 0 0 0 1.3835 0.1149 -0.5291 O 0 0 1.5312 -2.2640 -0.5331 C 0 0 3 0 0 0 1.3871 -0.3076 0.8466 C 0 0 3 0 0 0 1.8340 -1.7670 0.8650 C 0 0 3 0 0 0 3.0424 -0.8051 -2.0183 C 0 0 4.0636 -0.7807 -1.0294 O 0 0 6.4304 -0.6166 -0.1293 O 0 0 5.8917 0.4855 -2.4499 O 0 0 4.7959 -3.7256 -0.5163 O 0 0 7.4148 -3.7400 -0.6825 O 0 0 4.7629 -3.4293 -4.6094 O 0 0 3.3090 -4.9553 -3.0564 O 0 0 5.1174 -5.9363 -4.6781 O 0 0 1.2473 -2.5445 1.8866 O 0 0 0.2008 -2.7691 -0.6161 O 0 0 -3.1210 -0.0059 -1.6397 H 0 0 0.7531 0.2330 3.4927 H 0 0 -5.2720 0.9904 2.2997 H 0 0 -4.0285 0.9961 3.5285 H 0 0 0.9147 -0.9965 -2.1907 H 0 0 2.1896 -3.0771 -0.8480 H 0 0 2.1187 0.3181 1.3724 H 0 0 2.9191 -1.7867 1.0211 H 0 0 3.0680 0.1525 -2.5493 H 0 0 3.2546 -1.6096 -2.7298 H 0 0 6.4623 0.2210 0.3800 H 0 0 4.7226 -4.4999 0.0812 H 0 0 5.6104 -3.2361 -5.0635 H 0 0 5.0211 -6.8670 -4.3840 H 0 0 1.5228 -3.4665 1.7474 H 0 0 -0.4182 -2.0405 -0.4496 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 244 > 8.74404 > -6.61906 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3380 -3.2725 4.1269 N 0 0 -4.6416 -2.6101 2.9857 C 0 0 -3.0290 -3.5474 4.3960 C 0 0 -3.8100 -2.1587 2.0265 N 0 0 -2.0788 -3.1186 3.4560 C 0 0 -2.5353 -2.4517 2.3285 C 0 0 -0.7099 -3.2316 3.4279 N 0 0 -0.3404 -2.6452 2.3089 C 0 0 -1.4091 -2.1606 1.6031 N 0 0 -2.6689 -4.2196 5.5488 N 0 0 2.5707 3.5769 -2.1467 P 0 0 1.8304 2.5218 -3.1152 O 0 0 0.7569 2.7096 -4.3038 P 0 0 0.4195 1.2135 -4.7975 O 0 0 -0.5305 0.0273 -4.2619 P 0 0 0.7028 -0.9452 -0.6522 C 0 0 3 0 0 0 -0.3000 -1.9647 -0.4689 O 0 0 0.3143 0.2092 0.2665 C 0 0 3 0 0 0 -1.3812 -1.4528 0.3322 C 0 0 3 0 0 0 -1.1773 0.0491 0.4789 C 0 0 3 0 0 0 0.8556 -0.6558 -2.1445 C 0 0 -0.3113 -0.0370 -2.6630 O 0 0 -2.0193 0.6441 -4.4057 O 0 0 -0.3517 -1.2785 -4.9825 O 0 0 -0.5802 3.1937 -3.5354 O 0 0 1.2089 3.6322 -5.3989 O 0 0 3.2502 4.6340 -3.1644 O 0 0 3.5332 2.9636 -1.1716 O 0 0 1.3819 4.4293 -1.4614 O 0 0 -1.9050 0.7270 -0.5400 O 0 0 0.6867 1.4859 -0.2029 O 0 0 -5.6967 -2.4177 2.8237 H 0 0 0.6809 -2.5457 1.9678 H 0 0 -3.3838 -4.5123 6.2009 H 0 0 -1.6984 -4.4226 5.7465 H 0 0 1.6527 -1.3726 -0.3088 H 0 0 0.8169 0.0568 1.2296 H 0 0 -2.3106 -1.6988 -0.1936 H 0 0 -1.5066 0.4592 1.4391 H 0 0 1.0209 -1.5954 -2.6823 H 0 0 1.7113 0.0013 -2.3220 H 0 0 -2.2271 1.4998 -3.9750 H 0 0 -0.9038 2.6713 -2.7711 H 0 0 2.6832 5.0861 -3.8248 H 0 0 0.9014 4.0426 -0.6987 H 0 0 -2.8502 0.5618 -0.3817 H 0 0 0.1609 1.6759 -0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 245 > 8.75571 > -6.60739 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0495 -1.7901 0.4435 N 0 0 6.3245 -1.5095 -0.6638 C 0 0 6.3898 -2.0214 1.6141 C 0 0 4.9878 -1.4212 -0.7939 N 0 0 4.9877 -1.9553 1.5844 C 0 0 4.3725 -1.6604 0.3747 C 0 0 4.0533 -2.1304 2.5747 N 0 0 2.8941 -1.9426 1.9840 C 0 0 3.0292 -1.6679 0.6441 N 0 0 7.0860 -2.3058 2.7738 N 0 0 -0.2570 5.0911 -0.9947 P 0 0 -0.6263 3.8621 -1.9718 O 0 0 -1.0495 2.3344 -1.6712 P 0 0 -1.1017 1.6376 -3.1255 O 0 0 -1.3242 0.1073 -3.5884 P 0 0 2.2161 -1.3242 -2.5772 C 0 0 3 0 0 0 2.3344 -0.5801 -1.3421 O 0 0 1.8786 -2.7621 -2.1939 C 0 0 3 0 0 0 1.9042 -1.3960 -0.2374 C 0 0 3 0 0 0 1.2082 -2.6088 -0.8459 C 0 0 3 0 0 0 1.1798 -0.6293 -3.4601 C 0 0 -0.1230 -0.7276 -2.9011 O 0 0 -2.6266 -0.3573 -2.7493 O 0 0 -1.4553 -0.0792 -5.0728 O 0 0 0.2706 1.7033 -0.9860 O 0 0 -2.3029 2.1829 -0.8591 O 0 0 -1.5023 5.1607 0.0344 O 0 0 0.0286 6.3872 -1.6960 O 0 0 0.9568 4.5516 -0.0752 O 0 0 1.2551 -3.7840 -0.0666 O 0 0 3.0963 -3.4920 -2.0605 O 0 0 6.8988 -1.3320 -1.5666 H 0 0 1.9280 -1.9947 2.4675 H 0 0 8.0960 -2.3446 2.7536 H 0 0 6.5968 -2.4796 3.6414 H 0 0 3.1890 -1.2642 -3.0784 H 0 0 1.2646 -3.2835 -2.9340 H 0 0 1.1951 -0.8035 0.3531 H 0 0 0.1524 -2.3619 -1.0073 H 0 0 1.1643 -1.0909 -4.4527 H 0 0 1.4315 0.4312 -3.5675 H 0 0 -2.6189 -0.2645 -1.7730 H 0 0 1.1295 1.7744 -1.4541 H 0 0 -1.7411 4.3569 0.5434 H 0 0 1.8660 4.5509 -0.4429 H 0 0 0.8064 -3.5953 0.7751 H 0 0 2.8707 -4.3643 -1.6946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 246 > 8.8929 > -6.4702 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5172 2.6206 -6.1982 N 0 0 1.5100 2.1268 -5.4211 C 0 0 -0.7738 2.4716 -5.7830 C 0 0 1.4159 1.4800 -4.2428 N 0 0 -0.9818 1.8073 -4.5643 C 0 0 0.1317 1.3551 -3.8718 C 0 0 -2.1326 1.4954 -3.8831 N 0 0 -1.7299 0.8632 -2.8014 C 0 0 -0.3659 0.7505 -2.7451 N 0 0 -1.8228 2.9571 -6.5410 N 0 0 2.1948 0.7493 5.4751 P 0 0 0.7171 0.4916 4.8834 O 0 0 -0.7354 0.4345 5.5852 P 0 0 -1.7214 -0.0291 4.3950 O 0 0 -1.6211 -1.1622 3.2501 P 0 0 -0.7210 -1.1313 -0.0646 C 0 0 3 0 0 0 -0.2847 0.1932 -0.4550 O 0 0 -0.4574 -2.0341 -1.2681 C 0 0 3 0 0 0 0.4294 0.1135 -1.7052 C 0 0 3 0 0 0 0.7299 -1.3642 -1.9242 C 0 0 3 0 0 0 0.0114 -1.5187 1.2195 C 0 0 -0.4118 -0.6764 2.2908 O 0 0 -1.0146 -2.4432 4.0304 O 0 0 -2.9200 -1.4307 2.5460 O 0 0 -0.6444 -0.8709 6.5350 O 0 0 -1.1426 1.6940 6.2916 O 0 0 2.3738 -0.3952 6.6032 O 0 0 3.2873 0.7665 4.4457 O 0 0 2.0724 2.1087 6.3392 O 0 0 0.8730 -1.7185 -3.2841 O 0 0 -0.2050 -3.3858 -0.9392 O 0 0 2.5160 2.2726 -5.7996 H 0 0 -2.3836 0.4687 -2.0357 H 0 0 -2.7783 2.8454 -6.2302 H 0 0 -1.6323 3.4290 -7.4143 H 0 0 -1.7961 -1.0699 0.1328 H 0 0 -1.3179 -2.0242 -1.9472 H 0 0 1.3502 0.6990 -1.6070 H 0 0 1.6568 -1.6390 -1.4059 H 0 0 -0.1761 -2.5619 1.4912 H 0 0 1.0915 -1.3769 1.1132 H 0 0 -0.1773 -2.3407 4.5308 H 0 0 -1.3847 -1.0611 7.1496 H 0 0 1.7065 -0.4630 7.3189 H 0 0 2.0895 2.9708 5.8716 H 0 0 0.9514 -2.6867 -3.3266 H 0 0 0.6575 -3.4405 -0.4945 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 247 > 8.93159 > -6.43151 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3813 3.9692 -1.7867 N 0 0 2.9864 2.7698 -1.9552 C 0 0 1.0194 4.0113 -1.7158 C 0 0 2.4237 1.5517 -2.0707 N 0 0 0.3355 2.7907 -1.8239 C 0 0 1.0861 1.6384 -1.9961 C 0 0 -1.0025 2.4899 -1.7865 N 0 0 -1.0646 1.1817 -1.9232 C 0 0 0.1724 0.6132 -2.0572 N 0 0 0.3557 5.2112 -1.5413 N 0 0 -3.0140 -0.6731 2.7192 P 0 0 -2.0499 -0.0789 3.8690 O 0 0 -0.5061 0.3937 3.8553 P 0 0 0.2573 -0.7967 3.0772 O 0 0 1.7884 -0.9281 2.5815 P 0 0 0.1321 -1.6334 -0.0540 C 0 0 3 0 0 0 1.1662 -1.1825 -0.9592 O 0 0 -1.0560 -2.0640 -0.9263 C 0 0 3 0 0 0 0.5259 -0.7890 -2.1861 C 0 0 3 0 0 0 -0.5550 -1.8471 -2.3441 C 0 0 3 0 0 0 0.7080 -2.6909 0.8777 C 0 0 1.8289 -2.2331 1.6285 O 0 0 1.9749 0.3043 1.5494 O 0 0 2.8089 -0.9486 3.6827 O 0 0 -0.5019 1.6117 2.7916 O 0 0 0.0521 0.7379 5.2045 O 0 0 -4.4803 -0.5899 3.3958 O 0 0 -2.6403 -2.0347 2.2138 O 0 0 -3.0580 0.4925 1.6011 O 0 0 -1.5661 -1.5003 -3.2641 O 0 0 -1.4147 -3.4234 -0.7335 O 0 0 4.0697 2.7953 -2.0024 H 0 0 -1.9838 0.6142 -1.9214 H 0 0 -0.6534 5.2388 -1.4860 H 0 0 0.8848 6.0694 -1.4680 H 0 0 -0.1676 -0.7503 0.5197 H 0 0 -1.9416 -1.4621 -0.6973 H 0 0 1.2473 -0.8516 -3.0091 H 0 0 -0.0918 -2.7748 -2.7055 H 0 0 1.0659 -3.5467 0.2955 H 0 0 -0.0485 -3.0551 1.5794 H 0 0 2.2031 1.1895 1.9044 H 0 0 0.3086 2.1553 2.6959 H 0 0 -5.2409 -0.9977 2.9295 H 0 0 -2.2933 0.5988 0.9961 H 0 0 -2.2475 -2.1928 -3.2269 H 0 0 -2.1308 -3.6286 -1.3584 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 248 > 9.1773 > -6.1858 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1964 4.0371 -0.7632 N 0 0 1.3440 3.3205 -0.7171 C 0 0 -0.9265 3.4432 -1.2606 C 0 0 1.5588 2.0487 -1.1049 N 0 0 -0.8089 2.1132 -1.6925 C 0 0 0.4305 1.5018 -1.5848 C 0 0 -1.7281 1.2433 -2.2226 N 0 0 -1.0667 0.1221 -2.4191 C 0 0 0.2474 0.2221 -2.0509 N 0 0 -2.1229 4.1324 -1.3252 N 0 0 -0.6134 3.0911 3.6091 P 0 0 -0.5170 1.4799 3.6414 O 0 0 -0.1861 0.4022 2.4852 P 0 0 -0.3276 -1.0189 3.2424 O 0 0 -0.3826 -2.5194 2.6434 P 0 0 0.4586 -2.4058 -0.5699 C 0 0 3 0 0 0 1.3837 -1.3023 -0.7060 O 0 0 0.2763 -2.9941 -1.9734 C 0 0 3 0 0 0 1.2708 -0.8066 -2.0510 C 0 0 3 0 0 0 1.0890 -2.0743 -2.8738 C 0 0 3 0 0 0 0.9565 -3.3415 0.5223 C 0 0 0.9692 -2.6450 1.7655 O 0 0 -0.0772 -3.4430 3.9353 O 0 0 -1.6663 -2.8529 1.9391 O 0 0 -1.4936 0.4601 1.5368 O 0 0 1.1212 0.6193 1.7830 O 0 0 -1.6433 3.3988 2.4015 O 0 0 -0.9708 3.7411 4.9133 O 0 0 0.8109 3.5525 2.9984 O 0 0 0.5005 -1.8520 -4.1375 O 0 0 0.7411 -4.3317 -2.0876 O 0 0 2.2045 3.8417 -0.3118 H 0 0 -1.5040 -0.7834 -2.8142 H 0 0 -2.1669 5.0892 -1.0020 H 0 0 -2.9543 3.6891 -1.6918 H 0 0 -0.4874 -1.9506 -0.2558 H 0 0 -0.7835 -3.0110 -2.2473 H 0 0 2.2088 -0.3123 -2.3294 H 0 0 2.0768 -2.5181 -3.0527 H 0 0 1.9872 -3.6536 0.3276 H 0 0 0.3300 -4.2345 0.6122 H 0 0 0.7270 -3.2619 4.4668 H 0 0 -1.4924 -0.0400 0.6936 H 0 0 -2.6056 3.3004 2.5627 H 0 0 1.5948 3.5712 3.5875 H 0 0 0.3533 -2.7209 -4.5485 H 0 0 1.6901 -4.3452 -1.8773 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 249 > 9.25592 > -6.10718 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2773 4.5425 -1.4760 N 0 0 1.4448 3.8604 -1.4080 C 0 0 -0.8647 3.8577 -1.7731 C 0 0 1.6640 2.5452 -1.5980 N 0 0 -0.7444 2.4761 -1.9872 C 0 0 0.5168 1.9102 -1.8862 C 0 0 -1.6777 1.5163 -2.2865 N 0 0 -1.0016 0.3886 -2.3538 C 0 0 0.3350 0.5690 -2.1257 N 0 0 -2.0817 4.5083 -1.8495 N 0 0 0.0715 2.0925 2.6804 P 0 0 -0.4991 1.1038 3.8251 O 0 0 -1.3295 -0.2756 3.7041 P 0 0 -0.3245 -1.2873 2.9532 O 0 0 -0.5377 -2.7802 2.3785 P 0 0 0.9342 -1.5862 -0.1123 C 0 0 3 0 0 0 1.7745 -0.5620 -0.6894 O 0 0 0.4759 -2.4868 -1.2669 C 0 0 3 0 0 0 1.3939 -0.4222 -2.0697 C 0 0 3 0 0 0 1.1304 -1.8613 -2.4886 C 0 0 3 0 0 0 1.6808 -2.2408 1.0415 C 0 0 0.8987 -3.1885 1.7543 O 0 0 -0.6215 -3.6881 3.7141 O 0 0 -1.6988 -2.9473 1.4422 O 0 0 -1.3673 -0.8308 5.2214 O 0 0 -2.6766 -0.1359 3.0570 O 0 0 -1.2645 2.6411 1.9560 O 0 0 1.0866 1.4718 1.7675 O 0 0 0.5950 3.3675 3.5239 O 0 0 0.3711 -1.9826 -3.6712 O 0 0 0.9076 -3.8304 -1.1176 O 0 0 2.3200 4.4542 -1.1677 H 0 0 -1.4455 -0.5752 -2.5565 H 0 0 -2.1267 5.5048 -1.6857 H 0 0 -2.9269 3.9981 -2.0677 H 0 0 0.0526 -1.0629 0.2761 H 0 0 -0.6167 -2.5040 -1.3365 H 0 0 2.2354 -0.0086 -2.6377 H 0 0 2.0939 -2.3558 -2.6708 H 0 0 2.0381 -1.4798 1.7447 H 0 0 2.5805 -2.7476 0.6747 H 0 0 -1.4651 -3.7176 4.2137 H 0 0 -0.5216 -0.9445 5.7050 H 0 0 -1.1741 3.2083 1.1612 H 0 0 1.0776 4.0806 3.0543 H 0 0 0.1893 -2.9280 -3.8074 H 0 0 0.6296 -4.3170 -1.9122 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 250 > 9.88066 > -5.48244 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4313 3.7258 -1.0261 N 0 0 2.7267 3.1777 -0.0083 C 0 0 4.0148 2.8969 -1.9389 C 0 0 2.5028 1.8761 0.2560 N 0 0 3.8377 1.5168 -1.7546 C 0 0 3.0917 1.0962 -0.6651 C 0 0 4.2802 0.4377 -2.4756 N 0 0 3.8124 -0.6166 -1.8400 C 0 0 3.0806 -0.2789 -0.7359 N 0 0 4.7480 3.4078 -2.9936 N 0 0 -5.6742 2.9122 1.3218 P 0 0 -4.9084 1.5574 1.7464 O 0 0 -4.2927 0.3480 0.8735 P 0 0 -3.6730 -0.6371 1.9941 O 0 0 -2.8814 -2.0367 1.8409 P 0 0 0.3434 -2.1550 -0.3508 C 0 0 3 0 0 0 0.9867 -0.9190 0.0390 O 0 0 1.4589 -3.1395 -0.6802 C 0 0 3 0 0 0 2.4016 -1.1320 0.2205 C 0 0 3 0 0 0 2.5847 -2.6484 0.2057 C 0 0 3 0 0 0 -0.5336 -2.6124 0.8114 C 0 0 -1.5649 -1.6480 0.9904 O 0 0 -2.3225 -2.3085 3.3339 O 0 0 -3.7025 -3.1552 1.2678 O 0 0 -5.5959 -0.4538 0.3531 O 0 0 -3.3277 0.7583 -0.1998 O 0 0 -6.8874 2.4001 0.3839 O 0 0 -6.0964 3.7949 2.4587 O 0 0 -4.6694 3.6142 0.2673 O 0 0 3.8604 -3.1154 -0.1609 O 0 0 1.8103 -3.0103 -2.0530 O 0 0 2.2834 3.8831 0.6861 H 0 0 3.9860 -1.6351 -2.1546 H 0 0 4.8646 4.4079 -3.0857 H 0 0 5.1840 2.7906 -3.6654 H 0 0 -0.2814 -1.9241 -1.2212 H 0 0 1.2014 -4.1881 -0.5039 H 0 0 2.6821 -0.7487 1.2096 H 0 0 2.3887 -3.0196 1.2205 H 0 0 0.0316 -2.6723 1.7467 H 0 0 -0.9820 -3.5877 0.5956 H 0 0 -1.7971 -1.6088 3.7765 H 0 0 -6.1017 -0.0916 -0.4051 H 0 0 -7.6974 2.0445 0.8077 H 0 0 -3.8961 4.1113 0.6089 H 0 0 4.5090 -2.6857 0.4225 H 0 0 1.0379 -3.2791 -2.5789 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 251 > 10.16673 > -5.19637 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.6601 3.5069 4.1899 N 0 0 -3.7829 3.6020 3.1635 C 0 0 -4.6279 2.3932 4.9770 C 0 0 -2.8370 2.7238 2.7805 N 0 0 -3.6738 1.4130 4.6607 C 0 0 -2.8366 1.6439 3.5773 C 0 0 -3.3883 0.2028 5.2451 N 0 0 -2.3986 -0.2929 4.5348 C 0 0 -2.0286 0.5407 3.5101 N 0 0 -5.5026 2.2492 6.0378 N 0 0 1.4890 5.3446 -1.3520 P 0 0 0.6639 5.0979 -2.7137 O 0 0 -0.5775 4.1338 -3.0740 P 0 0 -0.2067 2.7068 -2.4177 O 0 0 -0.9995 1.3004 -2.4305 P 0 0 -0.2934 1.5993 0.7624 C 0 0 3 0 0 0 -1.3277 0.7331 1.2663 O 0 0 0.4679 2.0713 1.9964 C 0 0 3 0 0 0 -0.9552 0.2544 2.5722 C 0 0 3 0 0 0 0.3761 0.8971 2.9507 C 0 0 3 0 0 0 0.5271 0.8436 -0.2812 C 0 0 -0.2753 0.3459 -1.3478 O 0 0 -2.4297 1.6478 -1.7594 O 0 0 -1.1247 0.6803 -3.7934 O 0 0 -1.7736 4.6828 -2.1345 O 0 0 -0.9148 4.0811 -4.5358 O 0 0 2.3917 6.6512 -1.6506 O 0 0 2.2801 4.1569 -0.8858 O 0 0 0.3990 5.8718 -0.2827 O 0 0 1.4154 -0.0471 2.7106 O 0 0 1.7860 2.5078 1.7509 O 0 0 -3.8527 4.5079 2.5712 H 0 0 -1.9116 -1.2420 4.7138 H 0 0 -6.1759 2.9772 6.2342 H 0 0 -5.4772 1.4222 6.6190 H 0 0 -0.7761 2.4565 0.2845 H 0 0 -0.0793 2.9140 2.4349 H 0 0 -0.8769 -0.8373 2.5019 H 0 0 0.4430 1.1944 4.0021 H 0 0 1.0031 -0.0349 0.1636 H 0 0 1.3196 1.4705 -0.7002 H 0 0 -2.4722 2.0651 -0.8743 H 0 0 -1.6263 4.7410 -1.1665 H 0 0 1.9509 7.4740 -1.9517 H 0 0 -0.1398 6.6607 -0.5049 H 0 0 2.2511 0.3656 2.9877 H 0 0 2.3034 1.7533 1.4238 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 252 > 10.26563 > -5.09747 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3774 3.7274 -0.9781 N 0 0 2.5909 2.8740 0.0502 C 0 0 2.0265 3.2136 -2.1921 C 0 0 2.5004 1.5306 0.0617 N 0 0 1.9079 1.8182 -2.2863 C 0 0 2.1465 1.0660 -1.1474 C 0 0 1.5888 1.0009 -3.3401 N 0 0 1.6312 -0.2220 -2.8529 C 0 0 1.9347 -0.2430 -1.5196 N 0 0 1.7997 4.0443 -3.2734 N 0 0 -1.4932 2.3690 1.4044 P 0 0 -2.9161 1.6769 1.0940 O 0 0 -3.7290 0.5075 1.8536 P 0 0 -2.7940 -0.7951 1.6993 O 0 0 -2.8754 -2.2779 2.3260 P 0 0 -0.0026 -1.7864 0.3979 C 0 0 3 0 0 0 1.2660 -1.1093 0.5359 O 0 0 0.1168 -2.7442 -0.7893 C 0 0 3 0 0 0 2.0749 -1.3800 -0.6270 C 0 0 3 0 0 0 1.6121 -2.7755 -1.0335 C 0 0 3 0 0 0 -0.3095 -2.4777 1.7205 C 0 0 -1.6072 -3.0551 1.6840 O 0 0 -2.4616 -2.0650 3.8752 O 0 0 -4.1879 -2.9775 2.1248 O 0 0 -3.6002 0.8958 3.4172 O 0 0 -5.1390 0.3198 1.3745 O 0 0 -1.1794 3.2723 0.1027 O 0 0 -0.3972 1.4060 1.7582 O 0 0 -1.8042 3.4578 2.5566 O 0 0 1.9840 -3.2037 -2.3203 O 0 0 -0.5752 -2.1855 -1.9003 O 0 0 2.8691 3.3348 0.9913 H 0 0 1.4407 -1.1104 -3.4366 H 0 0 1.8942 5.0445 -3.1632 H 0 0 1.5328 3.6615 -4.1705 H 0 0 -0.7601 -1.0230 0.1914 H 0 0 -0.3087 -3.7352 -0.6073 H 0 0 3.1312 -1.3967 -0.3321 H 0 0 2.0406 -3.4889 -0.3161 H 0 0 -0.2245 -1.7710 2.5535 H 0 0 0.4161 -3.2738 1.9201 H 0 0 -3.1330 -1.7153 4.4990 H 0 0 -2.7076 1.0288 3.8011 H 0 0 -1.8390 3.9390 -0.1838 H 0 0 -2.4957 4.1343 2.3960 H 0 0 2.9495 -3.1141 -2.3917 H 0 0 -0.3940 -2.7534 -2.6686 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 253 > 10.66443 > -4.69867 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3318 4.1897 -1.9082 N 0 0 -0.2688 3.7626 -1.1864 C 0 0 -1.9082 3.3293 -2.7969 C 0 0 0.3373 2.5605 -1.2119 N 0 0 -1.3483 2.0468 -2.9004 C 0 0 -0.2591 1.7468 -2.0979 C 0 0 -1.6856 0.9647 -3.6734 N 0 0 -0.8282 0.0226 -3.3396 C 0 0 0.0619 0.4421 -2.3904 N 0 0 -3.0008 3.7151 -3.5503 N 0 0 1.4742 1.5238 3.5625 P 0 0 -0.0498 1.4331 4.0778 O 0 0 -1.3021 0.5125 3.6501 P 0 0 -0.8669 -0.9979 4.0220 O 0 0 -0.5752 -2.2631 3.0599 P 0 0 0.2483 -1.9182 -0.2577 C 0 0 3 0 0 0 0.6732 -0.5407 -0.3868 O 0 0 0.5164 -2.5952 -1.6016 C 0 0 3 0 0 0 1.1193 -0.3014 -1.7318 C 0 0 3 0 0 0 1.5352 -1.6753 -2.2399 C 0 0 3 0 0 0 0.9724 -2.5145 0.9445 C 0 0 0.6234 -1.7628 2.1018 O 0 0 0.1404 -3.3258 4.0457 O 0 0 -1.7920 -2.7898 2.3552 O 0 0 -2.4135 0.8639 4.7709 O 0 0 -1.7694 0.7047 2.2362 O 0 0 1.3509 1.5135 1.9506 O 0 0 2.2500 2.6883 4.1066 O 0 0 2.1237 0.0843 3.8999 O 0 0 1.5893 -1.7946 -3.6439 O 0 0 1.0144 -3.9138 -1.4716 O 0 0 0.1487 4.4866 -0.4950 H 0 0 -0.8268 -0.9729 -3.7590 H 0 0 -3.4290 3.0734 -4.2039 H 0 0 -3.3822 4.6444 -3.4377 H 0 0 -0.8294 -1.8911 -0.0615 H 0 0 -0.4031 -2.6508 -2.1935 H 0 0 1.9898 0.3649 -1.7060 H 0 0 2.5307 -1.9283 -1.8517 H 0 0 2.0574 -2.4316 0.8265 H 0 0 0.7152 -3.5676 1.0965 H 0 0 0.9282 -3.0406 4.5557 H 0 0 -2.1790 0.7632 5.7179 H 0 0 0.8786 0.7725 1.5144 H 0 0 2.4365 -0.0930 4.8124 H 0 0 2.2033 -1.1157 -3.9717 H 0 0 1.2323 -4.2317 -2.3645 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 254 > 10.81264 > -4.55046 > BEST > 255 > MMFF $$$$ APBD1 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2486 -3.3594 -1.1210 N 0 0 -2.1485 -2.0276 -1.3440 C 0 0 -1.7313 -3.8687 0.0334 C 0 0 -1.5883 -1.0833 -0.5642 N 0 0 -1.1211 -2.9647 0.9158 C 0 0 -1.0847 -1.6246 0.5565 C 0 0 -0.5294 -3.1548 2.1399 N 0 0 -0.1526 -1.9553 2.5255 C 0 0 -0.4407 -0.9933 1.5903 N 0 0 -1.8178 -5.2183 0.3157 N 0 0 -2.1321 5.7940 2.3508 P 0 0 -0.5559 5.9124 2.6556 O 0 0 0.7463 6.2033 1.7527 P 0 0 0.4737 5.4509 0.3517 O 0 0 1.4579 5.1329 -0.8884 P 0 0 0.5558 2.3266 0.6373 C 0 0 3 0 0 0 -0.1640 1.0838 0.4795 O 0 0 1.1509 2.3051 2.0501 C 0 0 3 0 0 0 -0.2132 0.4280 1.7604 C 0 0 3 0 0 0 1.0912 0.8377 2.4323 C 0 0 3 0 0 0 1.5241 2.4893 -0.5268 C 0 0 2.1950 3.7408 -0.5206 O 0 0 0.4422 4.7814 -2.0965 O 0 0 2.4011 6.2596 -1.2031 O 0 0 0.6087 7.7691 1.3710 O 0 0 2.0467 5.8518 2.4147 O 0 0 -2.4311 6.9580 1.2697 O 0 0 -3.0126 5.8487 3.5654 O 0 0 -2.2965 4.4390 1.4864 O 0 0 2.1825 0.1358 1.8422 O 0 0 2.4442 2.8531 2.1753 O 0 0 -2.5789 -1.6760 -2.2753 H 0 0 0.3296 -1.7271 3.4660 H 0 0 -2.2723 -5.8385 -0.3401 H 0 0 -1.4387 -5.5900 1.1758 H 0 0 -0.1942 3.1187 0.5856 H 0 0 0.4869 2.8727 2.7138 H 0 0 -1.0813 0.8219 2.3043 H 0 0 1.1065 0.6645 3.5123 H 0 0 1.0083 2.3499 -1.4828 H 0 0 2.2858 1.7022 -0.4963 H 0 0 -0.2672 4.1199 -1.9544 H 0 0 -0.2115 8.0859 0.9374 H 0 0 -1.9557 6.9407 0.4117 H 0 0 -2.3212 3.5783 1.9562 H 0 0 2.9884 0.4038 2.3158 H 0 0 3.0455 2.3559 1.5962 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD1 > 3 > 255 > 13.58183 > -1.78127 > BEST > 255 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.6093 0.5105 -0.9621 C 0 0 1 0 0 0 0.1406 1.5214 -2.0126 C 0 0 1.9736 0.9659 -0.3065 C 0 0 0.5087 2.8133 -1.9996 C 0 0 1.8796 2.4366 0.1524 C 0 0 1.3903 3.3579 -0.9411 C 0 0 -0.5079 0.3481 0.0721 C 0 0 3.1530 0.8251 -1.3088 C 0 0 2.3468 0.1040 0.9246 C 0 0 0.8399 -0.7328 -1.6421 O 0 0 -1.2125 -0.7710 0.3223 C 0 0 -2.2728 -0.9229 1.3173 C 0 0 -3.0323 -2.0277 1.4639 C 0 0 -3.0015 -3.2538 0.6322 C 0 0 -3.5935 -4.2543 1.3281 O 0 0 -2.5474 -3.3735 -0.4915 O 0 0 1.6691 4.5562 -0.9419 O 0 0 -0.8011 1.0283 -3.0831 C 0 0 -2.5043 0.2307 2.2669 C 0 0 0.1595 3.5148 -2.7500 H 0 0 1.1991 2.5481 1.0045 H 0 0 2.8663 2.7922 0.4748 H 0 0 -0.7364 1.2503 0.6357 H 0 0 4.0838 1.2085 -0.8742 H 0 0 2.9795 1.3740 -2.2394 H 0 0 3.3310 -0.2233 -1.5728 H 0 0 1.6110 0.1998 1.7299 H 0 0 3.3129 0.4156 1.3396 H 0 0 2.4310 -0.9570 0.6682 H 0 0 1.1677 -1.3835 -0.9996 H 0 0 -0.9690 -1.6533 -0.2580 H 0 0 -3.7703 -2.0517 2.2645 H 0 0 -3.6076 -5.0934 0.8201 H 0 0 -1.6867 0.5657 -2.6361 H 0 0 -0.3054 0.2912 -3.7227 H 0 0 -1.1503 1.8402 -3.7306 H 0 0 -1.5866 0.4748 2.8136 H 0 0 -3.2707 0.0060 3.0173 H 0 0 -2.8425 1.1190 1.7222 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 1 > 0 > 47.24568 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5148 0.5845 -0.9318 C 0 0 1 0 0 0 -0.0118 1.7806 -1.7304 C 0 0 1.9699 0.8663 -0.3825 C 0 0 0.4307 3.0354 -1.5451 C 0 0 2.0158 2.2369 0.3261 C 0 0 1.4592 3.3529 -0.5275 C 0 0 -0.4836 0.2863 0.1899 C 0 0 3.0154 0.8578 -1.5321 C 0 0 2.4310 -0.2110 0.6299 C 0 0 0.5922 -0.5287 -1.8353 O 0 0 -1.2193 -0.8318 0.3323 C 0 0 -2.1655 -1.1147 1.4103 C 0 0 -2.9675 -2.1979 1.4607 C 0 0 -3.1052 -3.2615 0.4378 C 0 0 -3.6864 -4.3381 1.0202 O 0 0 -2.7796 -3.2069 -0.7344 O 0 0 1.8064 4.5214 -0.3608 O 0 0 -1.0980 1.5181 -2.7439 C 0 0 -2.2179 -0.1366 2.5621 C 0 0 0.0388 3.8699 -2.1172 H 0 0 1.4453 2.2237 1.2621 H 0 0 3.0521 2.4930 0.5797 H 0 0 -0.5926 1.0841 0.9217 H 0 0 4.0110 1.1243 -1.1579 H 0 0 3.1003 -0.1347 -1.9887 H 0 0 2.7681 1.5662 -2.3286 H 0 0 2.4220 -1.2133 0.1898 H 0 0 1.7998 -0.2290 1.5245 H 0 0 3.4551 -0.0139 0.9687 H 0 0 0.9536 -1.2934 -1.3574 H 0 0 -1.0963 -1.6075 -0.4143 H 0 0 -3.6094 -2.3317 2.3304 H 0 0 -3.8091 -5.0750 0.3845 H 0 0 -1.9509 1.0166 -2.2758 H 0 0 -0.7227 0.8874 -3.5560 H 0 0 -1.4726 2.4433 -3.1954 H 0 0 -2.5634 0.8455 2.2210 H 0 0 -2.9048 -0.4593 3.3527 H 0 0 -1.2306 -0.0271 3.0246 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 2 > 5.00000000016598e-005 > 47.24573 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.3543 0.5893 -0.8793 C 0 0 1 0 0 0 -0.1723 1.8348 -1.5982 C 0 0 1.8330 0.8129 -0.3672 C 0 0 0.3043 3.0692 -1.3666 C 0 0 1.9333 2.1448 0.4065 C 0 0 1.3738 3.3137 -0.3712 C 0 0 -0.6125 0.2545 0.2597 C 0 0 2.8391 0.8409 -1.5513 C 0 0 2.3036 -0.3235 0.5736 C 0 0 0.3771 -0.4778 -1.8397 O 0 0 -1.3667 -0.8547 0.3707 C 0 0 -2.2969 -1.1659 1.4548 C 0 0 -2.9582 -2.3342 1.5838 C 0 0 -2.8357 -3.5335 0.7219 C 0 0 -3.9297 -4.3091 0.9150 O 0 0 -1.9180 -3.8140 -0.0281 O 0 0 1.7532 4.4647 -0.1596 O 0 0 -1.2983 1.6464 -2.5844 C 0 0 -2.5537 -0.0857 2.4811 C 0 0 -0.0879 3.9395 -1.8823 H 0 0 1.3943 2.0966 1.3597 H 0 0 2.9831 2.3662 0.6368 H 0 0 -0.6753 1.0133 1.0369 H 0 0 3.8525 1.0669 -1.1986 H 0 0 2.5815 1.5941 -2.3021 H 0 0 2.8861 -0.1285 -2.0597 H 0 0 1.7029 -0.3735 1.4878 H 0 0 3.3429 -0.1654 0.8857 H 0 0 2.2570 -1.3019 0.0847 H 0 0 0.7349 -1.2737 -1.4128 H 0 0 -1.2952 -1.5871 -0.4249 H 0 0 -3.6592 -2.4494 2.4093 H 0 0 -3.8992 -5.1250 0.3712 H 0 0 -1.6659 2.6006 -2.9775 H 0 0 -2.1465 1.1417 -2.1113 H 0 0 -0.9662 1.0480 -3.4386 H 0 0 -3.3035 -0.3844 3.2225 H 0 0 -2.9271 0.8258 2.0013 H 0 0 -1.6370 0.1508 3.0324 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 3 > 0.00513999999999726 > 47.25082 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.4977 0.4875 -0.9495 C 0 0 1 0 0 0 0.0388 1.5081 -1.9952 C 0 0 1.8658 0.9267 -0.2906 C 0 0 0.4201 2.7961 -1.9766 C 0 0 1.7855 2.3962 0.1746 C 0 0 1.3077 3.3269 -0.9161 C 0 0 -0.6222 0.3296 0.0826 C 0 0 3.0446 0.7788 -1.2923 C 0 0 2.2295 0.0557 0.9370 C 0 0 0.7175 -0.7543 -1.6360 O 0 0 -1.3300 -0.7874 0.3325 C 0 0 -2.4065 -0.9311 1.3111 C 0 0 -3.0138 -2.0964 1.6147 C 0 0 -2.6827 -3.4424 1.0904 C 0 0 -3.7463 -4.2546 1.3025 O 0 0 -1.6402 -3.7968 0.5700 O 0 0 1.6005 4.5218 -0.9129 O 0 0 -0.9086 1.0295 -3.0673 C 0 0 -2.8884 0.3241 2.0024 C 0 0 0.0777 3.5044 -2.7237 H 0 0 1.1043 2.5109 1.0258 H 0 0 2.7750 2.7406 0.5005 H 0 0 -0.8447 1.2312 0.6496 H 0 0 3.9785 1.1522 -0.8556 H 0 0 2.8770 1.3323 -2.2213 H 0 0 3.2135 -0.2703 -1.5598 H 0 0 1.4940 0.1553 1.7421 H 0 0 3.1984 0.3559 1.3541 H 0 0 2.3033 -1.0049 0.6758 H 0 0 1.0392 -1.4112 -0.9967 H 0 0 -1.0964 -1.6674 -0.2555 H 0 0 -3.8335 -2.0873 2.3318 H 0 0 -3.5797 -5.1656 0.9791 H 0 0 -1.7980 0.5729 -2.6219 H 0 0 -0.4203 0.2912 -3.7112 H 0 0 -1.2506 1.8479 -3.7102 H 0 0 -3.7358 0.1331 2.6706 H 0 0 -3.2228 1.0674 1.2702 H 0 0 -2.0913 0.7596 2.6149 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 4 > 0.00560999999999723 > 47.25129 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.1117 0.3192 -1.0655 C 0 0 1 0 0 0 0.0436 0.9992 -1.9290 C 0 0 2.0155 1.3979 -0.3459 C 0 0 -0.4215 2.2340 -1.6742 C 0 0 1.1168 2.4147 0.3888 C 0 0 0.0623 3.0161 -0.5124 C 0 0 0.5065 -0.6845 -0.0790 C 0 0 2.9140 2.1512 -1.3664 C 0 0 2.9814 0.7756 0.6921 C 0 0 1.9510 -0.4378 -1.9568 O 0 0 -0.7687 -0.7540 0.3464 C 0 0 -1.3142 -1.7158 1.3028 C 0 0 -2.6230 -1.8312 1.6072 C 0 0 -3.7513 -1.0839 1.0030 C 0 0 -4.8144 -1.1714 1.8384 O 0 0 -3.7618 -0.4971 -0.0642 O 0 0 -0.4326 4.1169 -0.2743 O 0 0 -0.5131 0.2208 -3.0952 C 0 0 -0.3332 -2.6135 2.0219 C 0 0 -1.1836 2.6977 -2.2916 H 0 0 0.5983 1.9488 1.2351 H 0 0 1.7267 3.2352 0.7869 H 0 0 1.2219 -1.4087 0.3070 H 0 0 2.3392 2.6174 -2.1721 H 0 0 3.6419 1.4762 -1.8304 H 0 0 3.4829 2.9479 -0.8727 H 0 0 2.4442 0.3063 1.5230 H 0 0 3.6321 0.0211 0.2383 H 0 0 3.6297 1.5435 1.1311 H 0 0 2.6004 -0.9329 -1.4301 H 0 0 -1.4651 -0.0157 -0.0324 H 0 0 -2.9220 -2.5537 2.3652 H 0 0 -5.5973 -0.6980 1.4843 H 0 0 -1.3467 0.7425 -3.5780 H 0 0 0.2587 0.0632 -3.8553 H 0 0 -0.8862 -0.7548 -2.7681 H 0 0 0.4192 -2.0204 2.5537 H 0 0 -0.8208 -3.2506 2.7685 H 0 0 0.1722 -3.2803 1.3147 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 5 > 0.73216 > 47.97784 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.1520 0.2149 -0.9224 C 0 0 1 0 0 0 0.2168 1.0646 -1.7897 C 0 0 1.9631 1.1272 0.0815 C 0 0 -0.2636 2.2553 -1.3927 C 0 0 0.9859 2.0382 0.8538 C 0 0 0.0693 2.8167 -0.0626 C 0 0 0.4092 -0.9189 -0.2086 C 0 0 2.9999 2.0083 -0.6700 C 0 0 2.7727 0.3080 1.1164 C 0 0 2.0949 -0.4102 -1.8126 O 0 0 -0.9113 -1.0128 0.0355 C 0 0 -1.5900 -2.1031 0.7342 C 0 0 -2.9283 -2.2138 0.8597 C 0 0 -3.9595 -1.3236 0.2761 C 0 0 -5.1177 -1.5148 0.9527 O 0 0 -3.8286 -0.5548 -0.6594 O 0 0 -0.4398 3.8792 0.2916 O 0 0 -0.1878 0.5100 -3.1330 C 0 0 -0.7238 -3.1559 1.3876 C 0 0 -0.9305 2.8407 -2.0167 H 0 0 0.3528 1.4564 1.5341 H 0 0 1.5464 2.7599 1.4610 H 0 0 1.0582 -1.7235 0.1330 H 0 0 3.5063 2.6919 0.0217 H 0 0 2.5447 2.6214 -1.4535 H 0 0 3.7760 1.3953 -1.1420 H 0 0 2.1228 -0.2744 1.7779 H 0 0 3.3647 0.9694 1.7604 H 0 0 3.4699 -0.3823 0.6304 H 0 0 2.6635 -1.0065 -1.2975 H 0 0 -1.5411 -0.1952 -0.2933 H 0 0 -3.3322 -3.0454 1.4353 H 0 0 -5.8421 -0.9532 0.6032 H 0 0 -0.6138 -0.4925 -3.0266 H 0 0 0.6772 0.4535 -3.8015 H 0 0 -0.9421 1.1333 -3.6255 H 0 0 -1.3129 -3.8964 1.9403 H 0 0 -0.0325 -2.7003 2.1053 H 0 0 -0.1470 -3.7047 0.6351 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 6 > 0.732819999999997 > 47.9785 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.2294 0.1791 -0.9293 C 0 0 1 0 0 0 0.2557 0.8221 -1.9229 C 0 0 1.9277 1.2836 -0.0402 C 0 0 -0.3366 2.0074 -1.6991 C 0 0 0.8525 2.1990 0.5824 C 0 0 -0.0973 2.7654 -0.4487 C 0 0 0.5603 -0.9104 -0.0855 C 0 0 2.9103 2.1456 -0.8814 C 0 0 2.7695 0.6822 1.1119 C 0 0 2.2500 -0.4737 -1.7067 O 0 0 -0.7544 -1.0768 0.1509 C 0 0 -1.3643 -2.1284 0.9630 C 0 0 -2.6726 -2.1819 1.2860 C 0 0 -3.7170 -1.1824 0.9590 C 0 0 -4.9278 -1.7781 1.0809 O 0 0 -3.5524 -0.0162 0.6488 O 0 0 -0.7073 3.8151 -0.2499 O 0 0 -0.0546 0.0627 -3.1888 C 0 0 -0.4663 -3.2469 1.4404 C 0 0 -1.0291 2.4450 -2.4102 H 0 0 0.2496 1.6589 1.3220 H 0 0 1.3302 3.0413 1.0981 H 0 0 1.2617 -1.6048 0.3740 H 0 0 3.3352 2.9558 -0.2769 H 0 0 2.4303 2.6084 -1.7488 H 0 0 3.7496 1.5462 -1.2514 H 0 0 2.1501 0.1368 1.8315 H 0 0 3.2821 1.4723 1.6739 H 0 0 3.5382 -0.0017 0.7374 H 0 0 2.8482 -0.9461 -1.1040 H 0 0 -1.4388 -0.3699 -0.3020 H 0 0 -3.0344 -3.0313 1.8637 H 0 0 -5.6616 -1.1581 0.8825 H 0 0 -0.8435 0.5456 -3.7758 H 0 0 -0.3953 -0.9517 -2.9591 H 0 0 0.8336 -0.0024 -3.8254 H 0 0 0.2966 -2.8648 2.1275 H 0 0 0.0282 -3.7369 0.5943 H 0 0 -1.0195 -4.0248 1.9788 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 7 > 0.751710000000003 > 47.99739 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.1939 0.3358 -0.9381 C 0 0 1 0 0 0 0.1879 1.0043 -1.8815 C 0 0 1.8494 1.4039 0.0251 C 0 0 -0.4520 2.1454 -1.5745 C 0 0 0.7399 2.2278 0.7118 C 0 0 -0.2368 2.8252 -0.2757 C 0 0 0.5772 -0.8385 -0.1717 C 0 0 2.7912 2.3629 -0.7556 C 0 0 2.7207 0.7596 1.1311 C 0 0 2.2370 -0.2161 -1.7625 O 0 0 -0.7277 -1.0775 0.0562 C 0 0 -1.2877 -2.2101 0.7916 C 0 0 -2.5909 -2.3432 1.1120 C 0 0 -3.6784 -1.3685 0.8593 C 0 0 -4.8616 -2.0246 0.9309 O 0 0 -3.5653 -0.1758 0.6402 O 0 0 -0.8871 3.8336 -0.0041 O 0 0 -0.0988 0.3214 -3.1957 C 0 0 -0.3402 -3.3203 1.1852 C 0 0 -1.1667 2.6013 -2.2515 H 0 0 0.1630 1.6126 1.4124 H 0 0 1.1843 3.0510 1.2850 H 0 0 1.3103 -1.5334 0.2345 H 0 0 3.1840 3.1468 -0.0973 H 0 0 2.2886 2.8633 -1.5886 H 0 0 3.6537 1.8264 -1.1669 H 0 0 2.1275 0.1407 1.8124 H 0 0 3.2032 1.5293 1.7456 H 0 0 3.5149 0.1354 0.7087 H 0 0 2.8603 -0.7004 -1.1957 H 0 0 -1.4443 -0.3698 -0.3427 H 0 0 -2.9135 -3.2469 1.6270 H 0 0 -5.6221 -1.4240 0.7780 H 0 0 -0.9115 0.8095 -3.7446 H 0 0 -0.3947 -0.7201 -3.0355 H 0 0 0.7869 0.3384 -3.8387 H 0 0 -0.8567 -4.1574 1.6686 H 0 0 0.4102 -2.9559 1.8953 H 0 0 0.1692 -3.7274 0.3047 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 8 > 0.751800000000003 > 47.99748 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.6722 0.2595 -0.8680 C 0 0 1 0 0 0 -0.2266 1.1319 -1.7473 C 0 0 1.7552 1.1370 -0.1232 C 0 0 -0.4443 2.4345 -1.5018 C 0 0 1.0795 2.3348 0.5786 C 0 0 0.1726 3.1191 -0.3421 C 0 0 -0.2164 -0.5144 0.1060 C 0 0 2.8242 1.6716 -1.1164 C 0 0 2.5268 0.3275 0.9480 C 0 0 1.3634 -0.6529 -1.7348 O 0 0 -0.4049 -1.8448 0.1352 C 0 0 -1.2178 -2.5358 1.1231 C 0 0 -2.5301 -2.3468 1.3542 C 0 0 -3.4180 -1.4330 0.6010 C 0 0 -4.5611 -1.2677 1.3083 O 0 0 -3.1930 -0.9139 -0.4777 O 0 0 -0.0975 4.2991 -0.1216 O 0 0 -0.9034 0.4741 -2.9239 C 0 0 -0.4463 -3.5589 1.9164 C 0 0 -1.0907 3.0348 -2.1335 H 0 0 1.8431 3.0227 0.9630 H 0 0 0.4754 2.0093 1.4334 H 0 0 -0.7393 0.0901 0.8466 H 0 0 2.3835 2.2429 -1.9390 H 0 0 3.4055 0.8540 -1.5571 H 0 0 3.5359 2.3324 -0.6072 H 0 0 1.8665 -0.0329 1.7438 H 0 0 3.0367 -0.5386 0.5141 H 0 0 3.2926 0.9484 1.4285 H 0 0 1.9449 -1.2144 -1.1958 H 0 0 0.1158 -2.4905 -0.5666 H 0 0 -3.0154 -2.9191 2.1422 H 0 0 -5.1916 -0.6720 0.8501 H 0 0 -1.6183 1.1432 -3.4151 H 0 0 -0.1636 0.1769 -3.6741 H 0 0 -1.4557 -0.4158 -2.6080 H 0 0 -1.0719 -4.0645 2.6601 H 0 0 -0.0350 -4.3302 1.2557 H 0 0 0.3820 -3.0838 2.4539 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 9 > 1.03519 > 48.28087 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7936 0.4669 -0.7109 C 0 0 1 0 0 0 0.8123 1.1985 -2.0562 C 0 0 1.6280 1.2559 0.3753 C 0 0 1.0246 2.5204 -2.1671 C 0 0 1.2063 2.7406 0.3961 C 0 0 1.2384 3.3742 -0.9756 C 0 0 -0.6672 0.2739 -0.2961 C 0 0 3.1522 1.1687 0.0848 C 0 0 1.4253 0.6813 1.7989 C 0 0 1.4238 -0.8075 -0.9116 O 0 0 -1.3064 -0.8995 -0.1383 C 0 0 -2.7052 -1.0797 0.2479 C 0 0 -3.2622 -2.2793 0.5095 C 0 0 -2.5744 -3.5848 0.5215 C 0 0 -1.4718 -3.5517 1.3022 O 0 0 -3.0071 -4.5819 -0.0347 O 0 0 1.3888 4.5870 -1.1180 O 0 0 0.5471 0.3823 -3.2968 C 0 0 -3.5815 0.1488 0.3074 C 0 0 1.0271 3.0201 -3.1301 H 0 0 0.1912 2.8637 0.7909 H 0 0 1.8803 3.3125 1.0462 H 0 0 -1.2153 1.1978 -0.1231 H 0 0 3.4082 1.5221 -0.9187 H 0 0 3.5188 0.1401 0.1754 H 0 0 3.7219 1.7758 0.7983 H 0 0 0.3868 0.7736 2.1338 H 0 0 2.0422 1.2206 2.5279 H 0 0 1.7059 -0.3753 1.8551 H 0 0 1.4531 -1.2781 -0.0623 H 0 0 -0.7462 -1.8103 -0.3269 H 0 0 -4.3286 -2.3489 0.7113 H 0 0 -1.0280 -4.4253 1.3471 H 0 0 0.4895 1.0058 -4.1958 H 0 0 -0.4037 -0.1532 -3.2115 H 0 0 1.3475 -0.3471 -3.4565 H 0 0 -4.6245 -0.0961 0.5383 H 0 0 -3.5823 0.6733 -0.6544 H 0 0 -3.2342 0.8349 1.0876 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 10 > 1.48181 > 48.72749 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.9005 0.2050 -0.6071 C 0 0 1 0 0 0 0.8772 0.6460 -2.0748 C 0 0 1.1947 1.4332 0.3433 C 0 0 0.6008 1.9037 -2.4574 C 0 0 0.2606 2.6126 -0.0024 C 0 0 0.2795 2.9614 -1.4721 C 0 0 -0.4280 -0.4884 -0.2995 C 0 0 2.6707 1.9025 0.2110 C 0 0 0.9854 1.0841 1.8352 C 0 0 1.9812 -0.7296 -0.4572 O 0 0 -0.6190 -1.8140 -0.1754 C 0 0 -1.9223 -2.4273 0.0152 C 0 0 -2.6799 -2.3380 1.1228 C 0 0 -2.2663 -1.6707 2.3750 C 0 0 -3.3759 -1.3670 3.0882 O 0 0 -1.1251 -1.4411 2.7344 O 0 0 -0.0121 4.0894 -1.8671 O 0 0 1.1555 -0.4020 -3.1242 C 0 0 -2.3985 -3.2101 -1.1797 C 0 0 0.5836 2.1924 -3.5031 H 0 0 -0.7789 2.3938 0.2682 H 0 0 0.5622 3.5060 0.5588 H 0 0 -1.2989 0.1618 -0.2269 H 0 0 2.8517 2.8005 0.8137 H 0 0 2.9426 2.1450 -0.8208 H 0 0 3.3677 1.1343 0.5640 H 0 0 -0.0635 0.8641 2.0545 H 0 0 1.2703 1.9262 2.4774 H 0 0 1.5875 0.2228 2.1415 H 0 0 1.9791 -1.0606 0.4565 H 0 0 0.2061 -2.5078 -0.3093 H 0 0 -3.6605 -2.8081 1.1420 H 0 0 -3.1560 -0.9269 3.9370 H 0 0 1.0447 -0.0072 -4.1402 H 0 0 0.4624 -1.2432 -3.0265 H 0 0 2.1792 -0.7781 -3.0315 H 0 0 -3.3849 -3.6571 -1.0142 H 0 0 -1.7032 -4.0254 -1.4085 H 0 0 -2.4753 -2.5619 -2.0598 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 11 > 1.70629 > 48.95197 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.9300 0.3286 -0.6158 C 0 0 1 0 0 0 0.8128 0.7479 -2.0853 C 0 0 1.1405 1.5906 0.3123 C 0 0 0.4046 1.9691 -2.4682 C 0 0 0.0866 2.6721 -0.0085 C 0 0 0.0190 3.0031 -1.4809 C 0 0 -0.3152 -0.4829 -0.2536 C 0 0 2.5594 2.1959 0.1213 C 0 0 1.0195 1.2414 1.8139 C 0 0 2.0989 -0.4981 -0.4976 O 0 0 -0.3759 -1.8188 -0.1102 C 0 0 -1.6079 -2.5492 0.1343 C 0 0 -2.3313 -2.5156 1.2676 C 0 0 -1.9387 -1.7946 2.4966 C 0 0 -3.0469 -1.5816 3.2440 O 0 0 -0.8116 -1.4574 2.8135 O 0 0 -0.3937 4.0932 -1.8745 O 0 0 1.1526 -0.2814 -3.1352 C 0 0 -2.0498 -3.3904 -1.0338 C 0 0 0.3228 2.2425 -3.5150 H 0 0 -0.9168 2.3593 0.3026 H 0 0 0.3222 3.5967 0.5333 H 0 0 -1.2406 0.0834 -0.1551 H 0 0 2.6760 3.1140 0.7095 H 0 0 2.7693 2.4512 -0.9218 H 0 0 3.3387 1.5013 0.4543 H 0 0 0.0049 0.9256 2.0739 H 0 0 1.2458 2.1145 2.4377 H 0 0 1.7115 0.4450 2.1052 H 0 0 2.1608 -0.8168 0.4183 H 0 0 0.5057 -2.4337 -0.2679 H 0 0 -3.2619 -3.0752 1.3275 H 0 0 -2.8396 -1.1108 4.0793 H 0 0 0.5462 -1.1831 -3.0057 H 0 0 2.2100 -0.5580 -3.0759 H 0 0 0.9698 0.0892 -4.1499 H 0 0 -2.2177 -2.7653 -1.9178 H 0 0 -2.9835 -3.9251 -0.8279 H 0 0 -1.2895 -4.1405 -1.2784 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 12 > 1.70643 > 48.95211 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5137 0.3434 -1.0821 C 0 0 1 0 0 0 -0.3986 1.5314 -1.4051 C 0 0 1.9392 0.8458 -0.6214 C 0 0 -0.2397 2.7435 -0.8473 C 0 0 1.7785 1.8827 0.5102 C 0 0 0.8311 3.0025 0.1436 C 0 0 -0.1219 -0.6104 -0.0703 C 0 0 2.7174 1.4913 -1.8021 C 0 0 2.8383 -0.3002 -0.0962 C 0 0 0.6801 -0.4033 -2.3011 O 0 0 -1.1380 -0.3605 0.7737 C 0 0 -1.6543 -1.3244 1.7311 C 0 0 -2.2282 -2.5051 1.4348 C 0 0 -2.4928 -3.0127 0.0692 C 0 0 -2.7991 -4.3292 0.1542 O 0 0 -2.4609 -2.3772 -0.9698 O 0 0 0.9033 4.1056 0.6835 O 0 0 -1.5301 1.3014 -2.3759 C 0 0 -1.5095 -0.8818 3.1635 C 0 0 -0.8990 3.5726 -1.0813 H 0 0 1.3960 1.4161 1.4257 H 0 0 2.7512 2.3301 0.7497 H 0 0 0.3237 -1.6053 -0.0372 H 0 0 3.6749 1.9024 -1.4608 H 0 0 2.1658 2.3093 -2.2749 H 0 0 2.9430 0.7540 -2.5807 H 0 0 2.4314 -0.7579 0.8115 H 0 0 3.8366 0.0738 0.1611 H 0 0 2.9690 -1.0879 -0.8454 H 0 0 1.1889 -1.2084 -2.1078 H 0 0 -1.5915 0.6249 0.8252 H 0 0 -2.5589 -3.1516 2.2450 H 0 0 -2.9897 -4.7176 -0.7262 H 0 0 -2.1883 2.1734 -2.4549 H 0 0 -2.1480 0.4557 -2.0588 H 0 0 -1.1405 1.0938 -3.3776 H 0 0 -1.9010 -1.6244 3.8674 H 0 0 -2.0544 0.0529 3.3362 H 0 0 -0.4546 -0.7197 3.4112 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 13 > 1.80611 > 49.05179 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.1271 0.3505 -1.0267 C 0 0 1 0 0 0 0.0352 0.9833 -1.8981 C 0 0 1.8984 1.4565 -0.2021 C 0 0 -0.5485 2.1543 -1.5907 C 0 0 0.8795 2.3354 0.5526 C 0 0 -0.1845 2.9005 -0.3623 C 0 0 0.5773 -0.7573 -0.1253 C 0 0 2.7641 2.3627 -1.1224 C 0 0 2.8777 0.8457 0.8293 C 0 0 2.0815 -0.3068 -1.8800 O 0 0 -0.7007 -0.9622 0.2439 C 0 0 -1.1920 -2.0246 1.1200 C 0 0 -2.4966 -2.2598 1.3662 C 0 0 -3.6457 -1.5582 0.7459 C 0 0 -4.6921 -1.5007 1.6069 O 0 0 -3.6749 -1.1077 -0.3881 O 0 0 -0.7842 3.9379 -0.0836 O 0 0 -0.4088 0.2278 -3.1255 C 0 0 -0.1650 -2.8816 1.8228 C 0 0 -1.3264 2.5864 -2.2113 H 0 0 0.3692 1.7686 1.3403 H 0 0 1.3928 3.1773 1.0334 H 0 0 1.3401 -1.4409 0.2445 H 0 0 3.2097 3.1866 -0.5522 H 0 0 3.5916 1.8020 -1.5712 H 0 0 2.1881 2.8092 -1.9383 H 0 0 2.3535 0.2942 1.6169 H 0 0 3.5869 0.1624 0.3494 H 0 0 3.4602 1.6291 1.3287 H 0 0 2.3123 0.2924 -2.6097 H 0 0 -1.4481 -0.2647 -0.1170 H 0 0 -2.7708 -3.0440 2.0691 H 0 0 -4.5455 -1.8847 2.4979 H 0 0 0.3950 0.1896 -3.8672 H 0 0 -0.6952 -0.7967 -2.8680 H 0 0 -1.2750 0.6963 -3.6054 H 0 0 0.5150 -2.2634 2.4195 H 0 0 0.4202 -3.4580 1.0980 H 0 0 -0.6239 -3.6028 2.5086 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 14 > 1.80789 > 49.05357 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1767 0.9229 -0.5346 C 0 0 1 0 0 0 -0.3769 2.3505 -0.6196 C 0 0 1.7469 0.9178 -0.3338 C 0 0 0.3817 3.4087 -0.9526 C 0 0 2.3903 1.8595 -1.3754 C 0 0 1.8096 3.2522 -1.3133 C 0 0 -0.5208 0.1281 0.5729 C 0 0 2.3577 -0.4890 -0.5428 C 0 0 2.1699 1.3846 1.0854 C 0 0 -0.1330 0.3564 -1.8205 O 0 0 -1.2638 -0.9846 0.4265 C 0 0 -1.9424 -1.7197 1.4929 C 0 0 -2.5873 -2.8921 1.3239 C 0 0 -2.6838 -3.6914 0.0797 C 0 0 -3.7223 -4.5523 0.2072 O 0 0 -1.9622 -3.6252 -0.8992 O 0 0 2.4747 4.2425 -1.6121 O 0 0 -1.8548 2.5554 -0.3905 C 0 0 -1.9448 -1.0992 2.8718 C 0 0 -0.0287 4.4109 -1.0171 H 0 0 3.4712 1.9342 -1.2025 H 0 0 2.2450 1.4859 -2.3962 H 0 0 -0.3975 0.5458 1.5700 H 0 0 3.4380 -0.4769 -0.3541 H 0 0 2.2205 -0.8482 -1.5678 H 0 0 1.9174 -1.2258 0.1370 H 0 0 1.7106 2.3367 1.3682 H 0 0 3.2569 1.5164 1.1457 H 0 0 1.9010 0.6466 1.8491 H 0 0 0.1611 -0.5687 -1.8388 H 0 0 -1.3917 -1.3725 -0.5769 H 0 0 -3.0938 -3.3375 2.1790 H 0 0 -3.8303 -5.1146 -0.5894 H 0 0 -2.1157 2.3742 0.6569 H 0 0 -2.4379 1.8786 -1.0236 H 0 0 -2.1719 3.5760 -0.6320 H 0 0 -0.9253 -1.0281 3.2665 H 0 0 -2.5254 -1.6863 3.5924 H 0 0 -2.3890 -0.0979 2.8469 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 15 > 1.84482 > 49.0905 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1222 0.7999 -0.6300 C 0 0 1 0 0 0 -0.3479 1.9195 -1.5665 C 0 0 1.2848 1.2908 0.3253 C 0 0 0.4152 2.9829 -1.8717 C 0 0 2.3684 1.9931 -0.5222 C 0 0 1.7966 3.1162 -1.3543 C 0 0 -1.0474 0.2291 0.1768 C 0 0 1.9674 0.1162 1.0671 C 0 0 0.7869 2.2797 1.4138 C 0 0 0.6407 -0.2010 -1.5244 O 0 0 -1.5017 -1.0377 0.1566 C 0 0 -2.6345 -1.5646 0.9159 C 0 0 -2.9721 -2.8688 0.9780 C 0 0 -2.2461 -4.0100 0.3723 C 0 0 -3.0953 -5.0631 0.2974 O 0 0 -1.0837 -4.0371 0.0099 O 0 0 2.4685 4.1006 -1.6579 O 0 0 -1.6971 1.7757 -2.2279 C 0 0 -3.5036 -0.5674 1.6480 C 0 0 0.0711 3.7615 -2.5443 H 0 0 3.1448 2.4141 0.1287 H 0 0 2.8580 1.2904 -1.2072 H 0 0 -1.5521 0.9549 0.8111 H 0 0 2.7409 0.4845 1.7517 H 0 0 2.4611 -0.5749 0.3762 H 0 0 1.2502 -0.4556 1.6649 H 0 0 0.2112 3.1104 0.9945 H 0 0 1.6311 2.7130 1.9634 H 0 0 0.1546 1.7784 2.1547 H 0 0 0.9423 -0.9645 -1.0061 H 0 0 -0.9964 -1.7413 -0.4943 H 0 0 -3.8607 -3.1533 1.5396 H 0 0 -2.6633 -5.8528 -0.0923 H 0 0 -2.5033 1.8720 -1.4939 H 0 0 -1.7802 0.8014 -2.7207 H 0 0 -1.8638 2.5401 -2.9950 H 0 0 -2.9363 -0.0670 2.4404 H 0 0 -4.3696 -1.0402 2.1251 H 0 0 -3.8949 0.1880 0.9574 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 16 > 1.84894 > 49.09462 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1002 0.9032 -0.5988 C 0 0 1 0 0 0 -0.5023 2.2619 -0.9765 C 0 0 1.6084 1.0418 -0.1390 C 0 0 0.2478 3.3218 -1.3230 C 0 0 2.3764 1.8859 -1.1799 C 0 0 1.7231 3.2273 -1.4130 C 0 0 -0.7403 0.2106 0.4777 C 0 0 2.3184 -0.3301 -0.0426 C 0 0 1.7492 1.7195 1.2508 C 0 0 0.0503 0.1520 -1.8250 O 0 0 -1.3738 -0.9723 0.3742 C 0 0 -2.1944 -1.6083 1.4037 C 0 0 -2.6866 -2.8613 1.3225 C 0 0 -2.4432 -3.8508 0.2463 C 0 0 -3.3984 -4.8084 0.3253 O 0 0 -1.5412 -3.8456 -0.5721 O 0 0 2.3787 4.2177 -1.7322 O 0 0 -2.0059 2.3835 -1.0296 C 0 0 -2.5421 -0.7837 2.6224 C 0 0 -0.1958 4.2737 -1.5958 H 0 0 3.4043 2.0636 -0.8399 H 0 0 2.4333 1.3732 -2.1477 H 0 0 -0.8277 0.7695 1.4072 H 0 0 3.3466 -0.2123 0.3200 H 0 0 2.3825 -0.8289 -1.0151 H 0 0 1.8045 -1.0035 0.6509 H 0 0 1.2001 2.6639 1.3145 H 0 0 2.8003 1.9377 1.4744 H 0 0 1.3860 1.0696 2.0544 H 0 0 0.3941 -0.7416 -1.6644 H 0 0 -1.2887 -1.5069 -0.5645 H 0 0 -3.3226 -3.2263 2.1278 H 0 0 -3.2814 -5.4983 -0.3622 H 0 0 -2.4374 2.3244 -0.0255 H 0 0 -2.4330 1.5862 -1.6469 H 0 0 -2.3273 3.3360 -1.4654 H 0 0 -1.6416 -0.5446 3.1985 H 0 0 -3.2247 -1.3090 3.3001 H 0 0 -3.0385 0.1490 2.3322 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 17 > 1.85055 > 49.09623 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.4652 0.5906 -0.7048 C 0 0 1 0 0 0 0.4276 1.2887 -2.0700 C 0 0 1.0587 1.5369 0.4168 C 0 0 1.2065 2.3413 -2.3725 C 0 0 2.3804 2.1530 -0.0919 C 0 0 2.2004 2.8686 -1.4095 C 0 0 -0.9228 0.0771 -0.3114 C 0 0 1.3797 0.7673 1.7208 C 0 0 0.0900 2.6874 0.8020 C 0 0 1.3623 -0.5157 -0.9090 O 0 0 -1.2782 -1.2001 -0.0796 C 0 0 -2.6145 -1.6777 0.2722 C 0 0 -2.9009 -2.9429 0.6409 C 0 0 -1.9415 -4.0545 0.8387 C 0 0 -2.6257 -5.2225 0.7854 O 0 0 -0.7430 -3.9678 1.0373 O 0 0 2.8974 3.8332 -1.7199 O 0 0 -0.4719 0.7159 -3.1382 C 0 0 -3.7534 -0.6881 0.1765 C 0 0 1.1744 2.8173 -3.3471 H 0 0 2.7664 2.8765 0.6370 H 0 0 3.1508 1.3853 -0.2341 H 0 0 -1.6829 0.8519 -0.2353 H 0 0 1.7453 1.4507 2.4968 H 0 0 2.1596 0.0138 1.5716 H 0 0 0.4940 0.2642 2.1220 H 0 0 -0.2707 3.2420 -0.0694 H 0 0 0.5830 3.4080 1.4654 H 0 0 -0.7861 2.3126 1.3422 H 0 0 1.4261 -1.0289 -0.0874 H 0 0 -0.5116 -1.9598 -0.1754 H 0 0 -3.9378 -3.2084 0.8408 H 0 0 -2.0377 -5.9966 0.9180 H 0 0 -1.5253 0.8726 -2.8855 H 0 0 -0.2908 -0.3576 -3.2564 H 0 0 -0.2996 1.1810 -4.1153 H 0 0 -4.7256 -1.1496 0.3840 H 0 0 -3.8133 -0.2600 -0.8304 H 0 0 -3.6244 0.1225 0.9019 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 18 > 1.8507 > 49.09638 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1728 0.8832 -0.5230 C 0 0 1 0 0 0 -0.4620 2.2696 -0.6852 C 0 0 1.7338 0.9824 -0.2791 C 0 0 0.2417 3.3569 -1.0439 C 0 0 2.3511 1.9166 -1.3430 C 0 0 1.6864 3.2725 -1.3589 C 0 0 -0.5085 0.0938 0.5984 C 0 0 2.4338 -0.3921 -0.4090 C 0 0 2.0850 1.5337 1.1294 C 0 0 -0.0637 0.2458 -1.7912 O 0 0 -1.1840 -1.0643 0.4789 C 0 0 -1.8308 -1.8053 1.5610 C 0 0 -2.5993 -2.8998 1.3864 C 0 0 -2.9954 -3.5214 0.1007 C 0 0 -3.4026 -4.7895 0.3495 O 0 0 -2.9859 -3.0067 -1.0030 O 0 0 2.2996 4.2878 -1.6836 O 0 0 -1.9555 2.3940 -0.5048 C 0 0 -1.5872 -1.3251 2.9739 C 0 0 -0.2256 4.3288 -1.1633 H 0 0 3.4197 2.0647 -1.1434 H 0 0 2.2599 1.4917 -2.3499 H 0 0 -0.4413 0.5595 1.5795 H 0 0 3.5054 -0.3057 -0.1926 H 0 0 2.3483 -0.8025 -1.4204 H 0 0 2.0189 -1.1246 0.2910 H 0 0 1.5621 2.4678 1.3566 H 0 0 3.1600 1.7329 1.2142 H 0 0 1.8366 0.8142 1.9172 H 0 0 0.2857 -0.6596 -1.7613 H 0 0 -1.2524 -1.5045 -0.5086 H 0 0 -3.0023 -3.4006 2.2655 H 0 0 -3.6843 -5.2496 -0.4699 H 0 0 -2.2355 2.2440 0.5426 H 0 0 -2.4785 1.6555 -1.1213 H 0 0 -2.3257 3.3817 -0.8015 H 0 0 -2.0517 -1.9775 3.7220 H 0 0 -2.0061 -0.3235 3.1203 H 0 0 -0.5147 -1.2999 3.1967 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 19 > 1.8565 > 49.10218 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.0996 0.8686 -0.6261 C 0 0 1 0 0 0 -0.4116 2.2631 -1.0076 C 0 0 1.6239 0.9038 -0.2006 C 0 0 0.4050 3.2613 -1.3858 C 0 0 2.4269 1.6763 -1.2699 C 0 0 1.8670 3.0581 -1.5097 C 0 0 -0.7639 0.2493 0.4764 C 0 0 1.8437 1.5871 1.1761 C 0 0 2.2356 -0.5143 -0.0994 C 0 0 -0.0312 0.1100 -1.8418 O 0 0 -1.4768 -0.8899 0.4028 C 0 0 -2.3154 -1.4561 1.4585 C 0 0 -2.8816 -2.6793 1.4114 C 0 0 -2.7155 -3.7027 0.3523 C 0 0 -3.7133 -4.6106 0.4774 O 0 0 -1.8365 -3.7597 -0.4887 O 0 0 2.5846 3.9930 -1.8613 O 0 0 -1.9033 2.4939 -1.0272 C 0 0 -2.5916 -0.5889 2.6656 C 0 0 0.0254 4.2399 -1.6610 H 0 0 2.4248 1.1476 -2.2307 H 0 0 3.4725 1.7833 -0.9549 H 0 0 -0.7935 0.8245 1.3996 H 0 0 1.3659 2.5697 1.2380 H 0 0 2.9126 1.7314 1.3747 H 0 0 1.4518 0.9756 1.9963 H 0 0 3.2767 -0.4664 0.2423 H 0 0 2.2448 -1.0276 -1.0664 H 0 0 1.6886 -1.1410 0.6124 H 0 0 0.2550 -0.8033 -1.6787 H 0 0 -1.4462 -1.4423 -0.5289 H 0 0 -3.5231 -2.9899 2.2349 H 0 0 -3.6479 -5.3197 -0.1972 H 0 0 -2.4019 1.7245 -1.6258 H 0 0 -2.1650 3.4633 -1.4658 H 0 0 -2.3139 2.4757 -0.0128 H 0 0 -1.6688 -0.3963 3.2235 H 0 0 -3.2950 -1.0576 3.3632 H 0 0 -3.0336 0.3676 2.3648 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 20 > 1.8568 > 49.10248 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.2031 0.8812 -0.4671 C 0 0 1 0 0 0 -0.4584 2.2632 -0.4027 C 0 0 1.7786 0.9841 -0.3522 C 0 0 0.1983 3.4004 -0.6886 C 0 0 2.2869 2.0515 -1.3461 C 0 0 1.6090 3.3851 -1.1394 C 0 0 -0.3654 -0.0517 0.6059 C 0 0 2.4784 -0.3497 -0.7085 C 0 0 2.2498 1.3708 1.0759 C 0 0 -0.1404 0.3957 -1.7773 O 0 0 -1.0391 -1.1999 0.4070 C 0 0 -1.5770 -2.0791 1.4441 C 0 0 -2.3515 -3.1576 1.2077 C 0 0 -2.8625 -3.6259 -0.1024 C 0 0 -3.2523 -4.9168 0.0307 O 0 0 -2.9482 -2.9852 -1.1345 O 0 0 2.1790 4.4447 -1.3938 O 0 0 -1.9303 2.3330 -0.0759 C 0 0 -1.2052 -1.7705 2.8769 C 0 0 -0.2882 4.3693 -0.6473 H 0 0 3.3676 2.1976 -1.2258 H 0 0 2.1090 1.7478 -2.3849 H 0 0 -0.2122 0.2930 1.6265 H 0 0 3.5642 -0.2669 -0.5783 H 0 0 2.3066 -0.6382 -1.7506 H 0 0 2.1360 -1.1692 -0.0682 H 0 0 1.7396 2.2595 1.4599 H 0 0 3.3259 1.5815 1.0887 H 0 0 2.0816 0.5570 1.7898 H 0 0 0.2188 -0.4996 -1.8881 H 0 0 -1.1946 -1.5180 -0.6169 H 0 0 -2.6675 -3.7682 2.0523 H 0 0 -3.6078 -5.2789 -0.8088 H 0 0 -2.1119 2.0521 0.9663 H 0 0 -2.4997 1.6629 -0.7284 H 0 0 -2.3363 3.3411 -0.2157 H 0 0 -1.5924 -2.5181 3.5786 H 0 0 -1.6159 -0.8024 3.1839 H 0 0 -0.1167 -1.7525 3.0013 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 21 > 1.85682 > 49.1025 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.2079 0.8591 -0.4480 C 0 0 1 0 0 0 -0.5207 2.2014 -0.3096 C 0 0 1.7749 1.0286 -0.2998 C 0 0 0.0846 3.3844 -0.5097 C 0 0 2.2451 2.1810 -1.2144 C 0 0 1.5015 3.4650 -0.9334 C 0 0 -0.3297 -0.1646 0.5559 C 0 0 2.5430 -0.2448 -0.7289 C 0 0 2.2071 1.3441 1.1578 C 0 0 -0.0932 0.4406 -1.7913 O 0 0 -0.9437 -1.3292 0.2758 C 0 0 -1.4512 -2.2959 1.2485 C 0 0 -2.1746 -3.3899 0.9346 C 0 0 -2.6538 -3.7932 -0.4086 C 0 0 -2.9806 -5.1075 -0.3663 O 0 0 -2.7644 -3.0890 -1.3961 O 0 0 2.0243 4.5646 -1.1063 O 0 0 -1.9997 2.1802 -0.0087 C 0 0 -1.1054 -2.0645 2.7022 C 0 0 -0.4487 4.3246 -0.4163 H 0 0 3.3158 2.3694 -1.0668 H 0 0 2.0963 1.9376 -2.2734 H 0 0 -0.2081 0.1231 1.5982 H 0 0 3.6218 -0.1193 -0.5763 H 0 0 2.3991 -0.4732 -1.7900 H 0 0 2.2321 -1.1192 -0.1481 H 0 0 1.6484 2.1801 1.5894 H 0 0 3.2711 1.6057 1.2021 H 0 0 2.0697 0.4786 1.8151 H 0 0 0.3088 -0.4288 -1.9503 H 0 0 -1.0697 -1.5910 -0.7679 H 0 0 -2.4702 -4.0676 1.7343 H 0 0 -3.3127 -5.4290 -1.2316 H 0 0 -2.1854 1.8241 1.0095 H 0 0 -2.5246 1.5278 -0.7142 H 0 0 -2.4516 3.1749 -0.0920 H 0 0 -1.4618 -2.8737 3.3497 H 0 0 -1.5639 -1.1388 3.0670 H 0 0 -0.0199 -2.0035 2.8390 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 22 > 1.85711 > 49.10279 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.1052 0.2505 -0.6490 C 0 0 1 0 0 0 0.7722 0.8365 -2.0257 C 0 0 1.3224 1.4075 0.4049 C 0 0 0.1808 2.0328 -2.1833 C 0 0 0.1141 2.3662 0.3742 C 0 0 -0.2009 2.8644 -1.0181 C 0 0 0.0684 -0.7815 -0.1960 C 0 0 2.6190 2.2107 0.1001 C 0 0 1.4851 0.8800 1.8510 C 0 0 2.3510 -0.4586 -0.7845 O 0 0 -1.1571 -1.0019 -0.7044 C 0 0 -2.0379 -2.0758 -0.2728 C 0 0 -2.5732 -2.2262 0.9523 C 0 0 -2.4222 -1.2750 2.0738 C 0 0 -2.7199 -1.9189 3.2269 O 0 0 -2.1029 -0.1020 1.9983 O 0 0 -0.8040 3.9213 -1.1993 O 0 0 1.1134 0.0099 -3.2409 C 0 0 -2.3359 -3.0738 -1.3616 C 0 0 -0.0556 2.4300 -3.1648 H 0 0 -0.7895 1.8803 0.7574 H 0 0 0.3124 3.2401 1.0071 H 0 0 0.3930 -1.4248 0.6226 H 0 0 2.7272 3.0548 0.7916 H 0 0 2.6343 2.6212 -0.9138 H 0 0 3.5113 1.5850 0.2145 H 0 0 0.5830 0.3757 2.2096 H 0 0 1.6817 1.7042 2.5471 H 0 0 2.3211 0.1779 1.9339 H 0 0 2.5463 -0.9104 0.0535 H 0 0 -1.5268 -0.4192 -1.5428 H 0 0 -3.1957 -3.0943 1.1583 H 0 0 -2.6418 -1.3282 4.0061 H 0 0 0.6832 -0.9934 -3.1629 H 0 0 2.1988 -0.0829 -3.3489 H 0 0 0.7293 0.4574 -4.1641 H 0 0 -2.9933 -3.8792 -1.0162 H 0 0 -1.4111 -3.5378 -1.7223 H 0 0 -2.8325 -2.5857 -2.2076 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 23 > 2.04082 > 49.2865 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.0990 0.3024 -0.7841 C 0 0 1 0 0 0 0.5487 0.7282 -2.1498 C 0 0 1.3243 1.5659 0.1374 C 0 0 -0.1736 1.8476 -2.3260 C 0 0 0.0317 2.4067 0.1845 C 0 0 -0.4961 2.7442 -1.1915 C 0 0 0.2305 -0.7712 -0.1221 C 0 0 2.4887 2.4497 -0.3938 C 0 0 1.7107 1.1898 1.5883 C 0 0 2.3840 -0.3034 -1.0191 O 0 0 -1.0183 -1.1455 -0.4525 C 0 0 -1.7309 -2.2493 0.1713 C 0 0 -2.1008 -2.3337 1.4620 C 0 0 -1.9152 -1.2735 2.4756 C 0 0 -2.0127 -1.8321 3.7050 O 0 0 -1.7240 -0.0890 2.2664 O 0 0 -1.2207 3.7208 -1.3781 O 0 0 0.8245 -0.1720 -3.3287 C 0 0 -2.0541 -3.3655 -0.7879 C 0 0 -0.5629 2.1310 -3.2980 H 0 0 -0.7665 1.8799 0.7183 H 0 0 0.2165 3.3495 0.7142 H 0 0 0.7116 -1.3051 0.6982 H 0 0 2.5946 3.3597 0.2087 H 0 0 2.3413 2.7659 -1.4307 H 0 0 3.4461 1.9188 -0.3455 H 0 0 0.9129 0.6422 2.0985 H 0 0 1.9059 2.0886 2.1855 H 0 0 2.6166 0.5756 1.6196 H 0 0 2.7202 -0.6586 -0.1794 H 0 0 -1.5404 -0.6777 -1.2818 H 0 0 -2.6051 -3.2313 1.8136 H 0 0 -1.9039 -1.1672 4.4181 H 0 0 0.5062 -1.1977 -3.1181 H 0 0 1.8936 -0.1792 -3.5639 H 0 0 0.2933 0.1548 -4.2293 H 0 0 -2.6922 -3.0028 -1.6014 H 0 0 -2.5836 -4.1908 -0.2994 H 0 0 -1.1365 -3.7768 -1.2231 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 24 > 2.04095 > 49.28663 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.9854 0.2546 -0.7954 C 0 0 1 0 0 0 0.4616 0.9635 -2.0495 C 0 0 1.4040 1.3122 0.3013 C 0 0 -0.1065 2.1808 -2.0133 C 0 0 0.2390 2.2948 0.5409 C 0 0 -0.2732 2.9168 -0.7383 C 0 0 -0.0024 -0.7908 -0.2692 C 0 0 2.6635 2.1112 -0.1390 C 0 0 1.7727 0.6591 1.6554 C 0 0 2.1699 -0.4662 -1.1839 O 0 0 -1.2983 -0.9432 -0.5951 C 0 0 -2.1364 -2.0322 -0.1184 C 0 0 -2.4825 -2.2737 1.1590 C 0 0 -2.1319 -1.4226 2.3158 C 0 0 -2.2797 -2.1521 3.4467 O 0 0 -1.7839 -0.2558 2.2850 O 0 0 -0.8618 3.9971 -0.7348 O 0 0 0.5812 0.2377 -3.3668 C 0 0 -2.6289 -2.9303 -1.2235 C 0 0 -0.4797 2.6655 -2.9091 H 0 0 -0.6095 1.7965 1.0218 H 0 0 0.5634 3.1069 1.2034 H 0 0 0.4235 -1.5071 0.4342 H 0 0 2.9074 2.8904 0.5929 H 0 0 2.5341 2.6067 -1.1057 H 0 0 3.5409 1.4595 -0.2190 H 0 0 0.9208 0.1458 2.1109 H 0 0 2.1049 1.4162 2.3760 H 0 0 2.5863 -0.0655 1.5468 H 0 0 2.4775 -0.9926 -0.4272 H 0 0 -1.7739 -0.2850 -1.3159 H 0 0 -3.0937 -3.1438 1.3892 H 0 0 -2.0658 -1.6299 4.2492 H 0 0 0.1349 -0.7596 -3.3041 H 0 0 1.6327 0.1326 -3.6524 H 0 0 0.0731 0.7707 -4.1779 H 0 0 -3.2328 -2.3639 -1.9413 H 0 0 -3.2515 -3.7486 -0.8454 H 0 0 -1.7854 -3.3808 -1.7585 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 25 > 2.04132 > 49.287 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1994 0.7512 -0.7686 C 0 0 1 0 0 0 -0.2487 1.8882 -1.6949 C 0 0 1.4632 1.1468 0.0949 C 0 0 0.5567 2.9057 -2.0431 C 0 0 2.5273 1.7972 -0.8163 C 0 0 1.9678 2.9628 -1.5970 C 0 0 -0.9465 0.2946 0.1363 C 0 0 1.1224 2.1430 1.2351 C 0 0 2.1101 -0.0966 0.7508 C 0 0 0.5577 -0.3413 -1.6347 O 0 0 -1.4400 -0.9535 0.2358 C 0 0 -2.5320 -1.3862 1.1064 C 0 0 -3.0677 -2.6235 1.0937 C 0 0 -2.7157 -3.7229 0.1639 C 0 0 -2.8728 -4.9277 0.7670 O 0 0 -2.3553 -3.5863 -0.9940 O 0 0 2.6706 3.9188 -1.9208 O 0 0 -1.6329 1.8123 -2.2914 C 0 0 -3.0610 -0.3882 2.1105 C 0 0 0.2241 3.6992 -2.7041 H 0 0 3.3673 2.1653 -0.2138 H 0 0 2.9352 1.0792 -1.5374 H 0 0 -1.3918 1.0858 0.7364 H 0 0 0.5103 1.6732 2.0127 H 0 0 2.0344 2.5003 1.7281 H 0 0 0.5811 3.0222 0.8721 H 0 0 2.9940 0.1853 1.3353 H 0 0 2.4371 -0.8268 0.0028 H 0 0 1.4172 -0.6005 1.4326 H 0 0 1.1692 -0.0137 -2.3154 H 0 0 -0.9769 -1.7250 -0.3701 H 0 0 -3.8488 -2.8697 1.8102 H 0 0 -3.1527 -4.9114 1.7073 H 0 0 -1.7917 0.8387 -2.7668 H 0 0 -2.3978 1.9599 -1.5227 H 0 0 -1.7927 2.5766 -3.0600 H 0 0 -3.8292 -0.8202 2.7619 H 0 0 -3.5182 0.4677 1.6020 H 0 0 -2.2570 -0.0285 2.7622 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 26 > 2.09143 > 49.33711 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5545 0.5282 -0.8866 C 0 0 1 0 0 0 -0.1695 1.7147 -1.5293 C 0 0 2.0474 0.9025 -0.5273 C 0 0 0.1977 2.9911 -1.3282 C 0 0 2.0901 2.2339 0.2526 C 0 0 1.3327 3.3414 -0.4431 C 0 0 -0.2485 0.0913 0.3412 C 0 0 2.9156 1.0412 -1.8089 C 0 0 2.7290 -0.1831 0.3413 C 0 0 0.5864 -0.5281 -1.8586 O 0 0 -0.8834 -1.0832 0.5062 C 0 0 -1.6475 -1.4976 1.6825 C 0 0 -2.3361 -2.6543 1.7517 C 0 0 -2.4562 -3.6415 0.6614 C 0 0 -3.0801 -3.1372 -0.4295 O 0 0 -2.0925 -4.8027 0.7738 O 0 0 1.6086 4.5250 -0.2512 O 0 0 -1.3647 1.4135 -2.3992 C 0 0 -1.6278 -0.5958 2.8926 C 0 0 -0.3336 3.8179 -1.7878 H 0 0 1.6635 2.1245 1.2564 H 0 0 3.1297 2.5633 0.3747 H 0 0 -0.3013 0.8326 1.1360 H 0 0 3.9317 1.3694 -1.5596 H 0 0 2.5048 1.7676 -2.5166 H 0 0 3.0083 0.0846 -2.3351 H 0 0 2.2347 -0.3016 1.3113 H 0 0 3.7729 0.0821 0.5479 H 0 0 2.7345 -1.1582 -0.1564 H 0 0 1.0618 -1.2858 -1.4798 H 0 0 -0.8298 -1.8069 -0.3020 H 0 0 -2.8311 -2.9471 2.6739 H 0 0 -3.3652 -2.2003 -0.3672 H 0 0 -2.1022 0.8186 -1.8514 H 0 0 -1.0608 0.8590 -3.2927 H 0 0 -1.8689 2.3257 -2.7369 H 0 0 -2.1851 -1.0207 3.7351 H 0 0 -2.0855 0.3724 2.6620 H 0 0 -0.6014 -0.4315 3.2386 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 27 > 2.13146 > 49.37714 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.1592 0.2740 -0.9809 C 0 0 1 0 0 0 0.1267 0.8986 -1.9257 C 0 0 1.8185 1.3814 -0.0661 C 0 0 -0.5236 2.0399 -1.6423 C 0 0 0.7112 2.2119 0.6163 C 0 0 -0.2944 2.7627 -0.3693 C 0 0 0.5718 -0.8811 -0.1645 C 0 0 2.7311 2.3273 -0.8958 C 0 0 2.7206 0.7848 1.0420 C 0 0 2.1935 -0.2920 -1.8066 O 0 0 -0.7253 -1.1250 0.0976 C 0 0 -1.2585 -2.2365 0.8842 C 0 0 -2.5557 -2.3512 1.2332 C 0 0 -3.6291 -1.3769 0.9567 C 0 0 -3.2816 -0.1354 1.3625 O 0 0 -4.7196 -1.6835 0.5013 O 0 0 -0.9562 3.7682 -0.1155 O 0 0 -0.1749 0.1705 -3.2119 C 0 0 -0.3056 -3.3383 1.2807 C 0 0 -1.2573 2.4644 -2.3193 H 0 0 0.1578 1.6119 1.3485 H 0 0 1.1551 3.0597 1.1529 H 0 0 1.3197 -1.5546 0.2509 H 0 0 2.2051 2.7946 -1.7336 H 0 0 3.1263 3.1368 -0.2706 H 0 0 3.5925 1.7895 -1.3077 H 0 0 3.2039 1.5804 1.6219 H 0 0 3.5152 0.1584 0.6237 H 0 0 2.1498 0.1799 1.7544 H 0 0 2.8325 -0.7513 -1.2366 H 0 0 -1.4639 -0.4410 -0.3078 H 0 0 -2.9015 -3.2445 1.7483 H 0 0 -4.0026 0.5135 1.2166 H 0 0 -1.0048 0.6297 -3.7601 H 0 0 -0.4528 -0.8693 -3.0131 H 0 0 0.6982 0.1791 -3.8720 H 0 0 0.4630 -2.9590 1.9629 H 0 0 0.1816 -3.7682 0.3985 H 0 0 -0.8138 -4.1607 1.7969 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 28 > 2.21738 > 49.46306 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.0654 0.3031 -1.0952 C 0 0 1 0 0 0 -0.0489 0.7735 -2.0363 C 0 0 1.7647 1.5385 -0.4005 C 0 0 -0.7050 1.9337 -1.8654 C 0 0 0.6921 2.4423 0.2432 C 0 0 -0.4000 2.8320 -0.7272 C 0 0 0.5681 -0.7303 -0.0799 C 0 0 2.5879 2.3690 -1.4246 C 0 0 2.7631 1.1188 0.7062 C 0 0 2.0486 -0.3622 -1.9092 O 0 0 -0.7009 -0.9607 0.3043 C 0 0 -1.1462 -1.9545 1.2803 C 0 0 -2.4170 -2.0545 1.7195 C 0 0 -3.5421 -1.1699 1.3602 C 0 0 -3.2273 0.1293 1.5588 O 0 0 -4.6393 -1.5782 1.0139 O 0 0 -1.0677 3.8523 -0.5645 O 0 0 -0.4251 -0.1322 -3.1824 C 0 0 -0.1299 -2.9516 1.7831 C 0 0 -1.4971 2.2481 -2.5366 H 0 0 0.2119 1.9454 1.0945 H 0 0 1.1541 3.3643 0.6173 H 0 0 1.3619 -1.3197 0.3760 H 0 0 1.9878 2.7064 -2.2749 H 0 0 3.4275 1.7893 -1.8245 H 0 0 3.0106 3.2638 -0.9525 H 0 0 2.2635 0.6142 1.5398 H 0 0 3.5388 0.4499 0.3193 H 0 0 3.2694 1.9955 1.1278 H 0 0 2.7370 -0.7300 -1.3304 H 0 0 -1.4855 -0.3612 -0.1457 H 0 0 -2.6985 -2.8679 2.3842 H 0 0 -3.9807 0.7242 1.3571 H 0 0 -1.3048 0.2325 -3.7237 H 0 0 0.3966 -0.2020 -3.9023 H 0 0 -0.6599 -1.1383 -2.8211 H 0 0 0.3212 -3.5014 0.9498 H 0 0 0.6617 -2.4466 2.3474 H 0 0 -0.5750 -3.6960 2.4531 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 29 > 2.21769 > 49.46337 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.1393 0.2385 -0.8568 C 0 0 1 0 0 0 0.2418 1.1454 -1.7059 C 0 0 1.9253 1.0846 0.2223 C 0 0 -0.2395 2.3180 -1.2597 C 0 0 0.9319 1.9632 1.0111 C 0 0 0.0548 2.8020 0.1094 C 0 0 0.3619 -0.9238 -0.2318 C 0 0 2.9954 1.9935 -0.4448 C 0 0 2.6912 0.2001 1.2365 C 0 0 2.1051 -0.3477 -1.7488 O 0 0 -0.9671 -1.0169 -0.0423 C 0 0 -1.6813 -2.1365 0.5702 C 0 0 -3.0255 -2.2268 0.6243 C 0 0 -3.9942 -1.2804 0.0380 C 0 0 -3.7265 -1.0483 -1.2662 O 0 0 -4.9599 -0.8410 0.6420 O 0 0 -0.4542 3.8500 0.5045 O 0 0 -0.1241 0.6697 -3.0899 C 0 0 -0.8597 -3.2234 1.2209 C 0 0 -0.8796 2.9446 -1.8718 H 0 0 0.2702 1.3524 1.6365 H 0 0 1.4787 2.6434 1.6759 H 0 0 0.9899 -1.7532 0.0894 H 0 0 3.4850 2.6321 0.3000 H 0 0 2.5728 2.6539 -1.2078 H 0 0 3.7808 1.3983 -0.9241 H 0 0 2.0133 -0.4089 1.8437 H 0 0 3.2689 0.8179 1.9346 H 0 0 3.3964 -0.4717 0.7363 H 0 0 2.6502 -0.9780 -1.2491 H 0 0 -1.5847 -0.1785 -0.3483 H 0 0 -3.4921 -3.0455 1.1672 H 0 0 -4.3860 -0.4481 -1.6749 H 0 0 -0.8571 1.3266 -3.5707 H 0 0 -0.5617 -0.3328 -3.0528 H 0 0 0.7614 0.6414 -3.7329 H 0 0 -1.4843 -3.9786 1.7114 H 0 0 -0.2010 -2.8054 1.9903 H 0 0 -0.2505 -3.7471 0.4762 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 30 > 2.22148 > 49.46716 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.0682 0.2892 -1.0583 C 0 0 1 0 0 0 -0.0424 0.9538 -1.8793 C 0 0 1.9605 1.3795 -0.3420 C 0 0 -0.5339 2.1706 -1.5900 C 0 0 1.0540 2.3576 0.4344 C 0 0 -0.0396 2.9458 -0.4280 C 0 0 0.5194 -0.7506 -0.0765 C 0 0 2.8110 2.1758 -1.3709 C 0 0 2.9696 0.7658 0.6595 C 0 0 1.9038 -0.4261 -1.9869 O 0 0 -0.7417 -0.8680 0.3781 C 0 0 -1.2338 -1.8661 1.3268 C 0 0 -2.5347 -2.0158 1.6479 C 0 0 -3.6735 -1.2742 1.0724 C 0 0 -3.6516 -1.3105 -0.2784 O 0 0 -4.5618 -0.7728 1.7434 O 0 0 -0.5567 4.0289 -0.1576 O 0 0 -0.6100 0.1804 -3.0434 C 0 0 -0.2159 -2.7402 2.0194 C 0 0 -1.3249 2.6236 -2.1780 H 0 0 0.5706 1.8623 1.2848 H 0 0 1.6515 3.1874 0.8320 H 0 0 1.2652 -1.4605 0.2775 H 0 0 3.3698 2.9798 -0.8773 H 0 0 2.2029 2.6392 -2.1534 H 0 0 3.5457 1.5301 -1.8651 H 0 0 2.4669 0.2679 1.4953 H 0 0 3.6083 1.5434 1.0956 H 0 0 3.6281 0.0372 0.1756 H 0 0 2.5826 -0.9104 -1.4880 H 0 0 -1.4760 -0.1465 0.0343 H 0 0 -2.8236 -2.7221 2.4228 H 0 0 -4.4242 -0.8504 -0.6704 H 0 0 -0.9445 -0.8118 -2.7246 H 0 0 0.1432 0.0601 -3.8285 H 0 0 -1.4727 0.6854 -3.4916 H 0 0 0.3006 -3.3808 1.2963 H 0 0 -0.6744 -3.4022 2.7628 H 0 0 0.5248 -2.1306 2.5487 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 31 > 2.22183 > 49.46751 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.6816 0.4559 -1.1256 C 0 0 1 0 0 0 0.1155 1.7764 -1.6607 C 0 0 1.7466 0.7369 0.0053 C 0 0 0.0509 2.8918 -0.9137 C 0 0 1.1302 1.6556 1.0793 C 0 0 0.5216 2.9093 0.4919 C 0 0 -0.4182 -0.5100 -0.6747 C 0 0 2.2367 -0.5629 0.6874 C 0 0 3.0225 1.4147 -0.5731 C 0 0 1.3874 -0.1986 -2.1973 O 0 0 -1.7170 -0.2403 -0.4539 C 0 0 -2.7161 -1.2460 -0.1284 C 0 0 -2.7360 -2.0291 0.9654 C 0 0 -1.7753 -1.9572 2.0867 C 0 0 -1.8320 -3.1206 2.7768 O 0 0 -1.0567 -1.0165 2.3733 O 0 0 0.3721 3.9262 1.1681 O 0 0 -0.4057 1.7982 -3.0755 C 0 0 -3.8051 -1.3582 -1.1640 C 0 0 -0.3616 3.8174 -1.3010 H 0 0 0.3407 1.1421 1.6380 H 0 0 1.8996 1.9599 1.7998 H 0 0 -0.0925 -1.5440 -0.5566 H 0 0 2.6397 -1.2706 -0.0454 H 0 0 1.4366 -1.0659 1.2385 H 0 0 3.0314 -0.3498 1.4121 H 0 0 3.5497 0.7488 -1.2655 H 0 0 2.8031 2.3409 -1.1125 H 0 0 3.7271 1.6679 0.2281 H 0 0 0.7384 -0.6107 -2.7931 H 0 0 -2.1092 0.7630 -0.5917 H 0 0 -3.5270 -2.7677 1.0770 H 0 0 -1.2153 -3.1234 3.5397 H 0 0 -1.1497 1.0102 -3.2278 H 0 0 -0.8859 2.7512 -3.3231 H 0 0 0.4124 1.6495 -3.7875 H 0 0 -3.3827 -1.6231 -2.1397 H 0 0 -4.5431 -2.1260 -0.9072 H 0 0 -4.3420 -0.4083 -1.2641 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 32 > 2.2987 > 49.54438 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.6215 0.2405 -0.8817 C 0 0 1 0 0 0 -0.3087 1.0480 -1.7902 C 0 0 1.6968 1.1777 -0.2016 C 0 0 -0.5521 2.3563 -1.6064 C 0 0 1.0062 2.3950 0.4506 C 0 0 0.0661 3.1113 -0.4919 C 0 0 -0.2362 -0.4982 0.1459 C 0 0 2.7370 1.6836 -1.2393 C 0 0 2.5041 0.4408 0.8955 C 0 0 1.3179 -0.7022 -1.7108 O 0 0 -0.3903 -1.8291 0.2545 C 0 0 -1.1813 -2.4824 1.2862 C 0 0 -2.4787 -2.2535 1.5633 C 0 0 -3.3918 -1.3309 0.8596 C 0 0 -3.2017 -1.3513 -0.4768 O 0 0 -4.2635 -0.6895 1.4262 O 0 0 -0.2290 4.2941 -0.3251 O 0 0 -0.9862 0.3183 -2.9229 C 0 0 -0.4034 -3.5011 2.0783 C 0 0 -1.2204 2.9101 -2.2574 H 0 0 0.4243 2.1005 1.3316 H 0 0 1.7605 3.1180 0.7857 H 0 0 -0.7661 0.1360 0.8561 H 0 0 2.2703 2.2042 -2.0810 H 0 0 3.4430 2.3834 -0.7764 H 0 0 3.3277 0.8570 -1.6495 H 0 0 3.2634 1.1018 1.3303 H 0 0 3.0263 -0.4351 0.4971 H 0 0 1.8653 0.1071 1.7199 H 0 0 1.9203 -1.2220 -1.1534 H 0 0 0.1375 -2.5005 -0.4171 H 0 0 -2.9416 -2.7640 2.4051 H 0 0 -3.8273 -0.7595 -0.9463 H 0 0 -1.7225 0.9464 -3.4361 H 0 0 -1.5140 -0.5666 -2.5557 H 0 0 -0.2500 0.0005 -3.6682 H 0 0 0.4564 -3.0318 2.5695 H 0 0 -0.0367 -4.3004 1.4247 H 0 0 -1.0114 -3.9702 2.8596 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 33 > 2.56073 > 49.80641 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.9388 -0.2334 0.3932 C 0 0 1 0 0 0 1.7183 -1.2120 -0.4940 C 0 0 1.5466 1.2221 0.2997 C 0 0 2.4249 -0.8175 -1.5665 C 0 0 1.7178 1.6332 -1.1778 C 0 0 2.4819 0.6045 -1.9797 C 0 0 -0.5320 -0.2893 -0.0236 C 0 0 2.9291 1.3127 1.0057 C 0 0 0.6432 2.2657 0.9950 C 0 0 1.0390 -0.6521 1.7639 O 0 0 -1.5313 -0.8595 0.6733 C 0 0 -2.8936 -0.9807 0.1813 C 0 0 -3.7490 0.0363 -0.0259 C 0 0 -3.4658 1.4486 0.3106 C 0 0 -4.1387 2.2857 -0.5163 O 0 0 -2.7443 1.8236 1.2209 O 0 0 3.1069 0.9165 -2.9924 O 0 0 1.6450 -2.6793 -0.1513 C 0 0 -3.3057 -2.4005 -0.1042 C 0 0 2.9635 -1.5255 -2.1877 H 0 0 0.7494 1.7799 -1.6698 H 0 0 2.2624 2.5835 -1.2424 H 0 0 -0.7668 0.1316 -1.0006 H 0 0 3.6377 0.5649 0.6372 H 0 0 2.8357 1.1753 2.0888 H 0 0 3.3853 2.2975 0.8489 H 0 0 -0.3044 2.3960 0.4643 H 0 0 1.1264 3.2497 1.0206 H 0 0 0.4211 1.9792 2.0287 H 0 0 1.9623 -0.8912 1.9512 H 0 0 -1.3356 -1.3506 1.6223 H 0 0 -4.7361 -0.1649 -0.4344 H 0 0 -4.6783 1.8633 -1.2186 H 0 0 2.1141 -2.8747 0.8179 H 0 0 0.6048 -3.0170 -0.1113 H 0 0 2.1590 -3.3010 -0.8927 H 0 0 -2.6498 -2.8480 -0.8593 H 0 0 -4.3321 -2.4646 -0.4819 H 0 0 -3.2526 -3.0081 0.8060 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 34 > 2.8259 > 50.07158 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5703 0.4953 -0.7422 C 0 0 1 0 0 0 0.2937 1.4047 -1.9490 C 0 0 0.9388 1.3275 0.5481 C 0 0 0.7404 2.6696 -2.0268 C 0 0 2.0138 2.3771 0.1857 C 0 0 1.5845 3.2576 -0.9626 C 0 0 -0.6084 -0.4431 -0.4766 C 0 0 1.5413 0.4269 1.6534 C 0 0 -0.2841 2.0590 1.1586 C 0 0 1.7314 -0.2802 -1.0970 O 0 0 -0.5680 -1.7860 -0.4291 C 0 0 -1.7377 -2.6420 -0.3038 C 0 0 -2.6385 -2.6389 0.6957 C 0 0 -2.5764 -1.8001 1.9114 C 0 0 -3.8131 -1.7468 2.4601 O 0 0 -1.5912 -1.2526 2.3721 O 0 0 1.9684 4.4216 -1.0621 O 0 0 -0.4665 0.8291 -3.1200 C 0 0 -1.8838 -3.6111 -1.4495 C 0 0 0.5379 3.2973 -2.8882 H 0 0 2.2198 3.0218 1.0493 H 0 0 2.9588 1.8998 -0.1011 H 0 0 -1.5762 0.0442 -0.3584 H 0 0 1.7981 1.0168 2.5413 H 0 0 2.4594 -0.0683 1.3192 H 0 0 0.8412 -0.3501 1.9715 H 0 0 -0.8138 2.6719 0.4228 H 0 0 0.0249 2.7225 1.9750 H 0 0 -1.0064 1.3542 1.5827 H 0 0 1.5534 -0.7458 -1.9319 H 0 0 0.3716 -2.3109 -0.5794 H 0 0 -3.4866 -3.3187 0.6464 H 0 0 -3.8272 -1.2040 3.2772 H 0 0 -1.5110 0.6417 -2.8522 H 0 0 -0.0130 -0.1100 -3.4525 H 0 0 -0.4698 1.5063 -3.9815 H 0 0 -1.9662 -3.0729 -2.4004 H 0 0 -2.7763 -4.2387 -1.3505 H 0 0 -1.0175 -4.2800 -1.5026 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 35 > 2.83693 > 50.08261 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.0024 0.1950 -0.7993 C 0 0 1 0 0 0 0.3983 0.6752 -2.1236 C 0 0 1.3352 1.4257 0.1342 C 0 0 -0.2782 1.8306 -2.2380 C 0 0 0.0877 2.3232 0.2680 C 0 0 -0.4949 2.7167 -1.0705 C 0 0 0.1229 -0.8529 -0.1115 C 0 0 2.5101 2.2670 -0.4406 C 0 0 1.7787 0.9993 1.5546 C 0 0 2.2433 -0.4624 -1.1177 O 0 0 -1.1618 -1.1543 -0.3713 C 0 0 -1.8943 -2.2330 0.2737 C 0 0 -2.1599 -2.3419 1.5882 C 0 0 -1.8158 -1.3279 2.6101 C 0 0 -1.6699 -1.9026 3.8296 O 0 0 -1.6951 -0.1310 2.4050 O 0 0 -1.1792 3.7310 -1.1983 O 0 0 0.5645 -0.2122 -3.3324 C 0 0 -2.3716 -3.2884 -0.6899 C 0 0 -0.7068 2.1524 -3.1811 H 0 0 0.3437 3.2438 0.8071 H 0 0 -0.7053 1.8210 0.8324 H 0 0 0.6255 -1.4312 0.6645 H 0 0 2.3239 2.6117 -1.4621 H 0 0 3.4430 1.6924 -0.4532 H 0 0 2.6893 3.1580 0.1728 H 0 0 0.9834 0.4779 2.0954 H 0 0 2.6549 0.3433 1.5252 H 0 0 2.0473 1.8745 2.1585 H 0 0 2.6103 -0.8476 -0.3045 H 0 0 -1.7087 -0.6372 -1.1540 H 0 0 -2.6936 -3.2159 1.9537 H 0 0 -1.7787 -2.8769 3.8692 H 0 0 1.6172 -0.2645 -3.6277 H 0 0 0.2096 -1.2261 -3.1230 H 0 0 0.0001 0.1580 -4.1954 H 0 0 -2.9116 -4.0965 -0.1843 H 0 0 -3.0509 -2.8548 -1.4322 H 0 0 -1.5239 -3.7403 -1.2168 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 36 > 2.96039 > 50.20607 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.0809 0.3920 -0.9757 C 0 0 1 0 0 0 -0.0119 1.0662 -1.8142 C 0 0 1.8279 1.4504 -0.0702 C 0 0 -0.6146 2.2065 -1.4364 C 0 0 0.7890 2.2633 0.7297 C 0 0 -0.2725 2.8748 -0.1578 C 0 0 0.5389 -0.7820 -0.1574 C 0 0 2.6906 2.4273 -0.9181 C 0 0 2.8047 0.7850 0.9292 C 0 0 2.0530 -0.1928 -1.8613 O 0 0 -0.7393 -1.0281 0.1839 C 0 0 -1.2258 -2.1588 0.9738 C 0 0 -2.5319 -2.3862 1.2175 C 0 0 -3.6496 -1.5691 0.7059 C 0 0 -3.7227 -1.5764 -0.6461 O 0 0 -4.4542 -1.0121 1.4379 O 0 0 -0.8880 3.8844 0.1817 O 0 0 -0.4347 0.3872 -3.0929 C 0 0 -0.2055 -3.0950 1.5740 C 0 0 -1.3928 2.6682 -2.0349 H 0 0 0.2779 1.6383 1.4714 H 0 0 1.2854 3.0776 1.2719 H 0 0 1.3072 -1.4795 0.1732 H 0 0 3.1185 3.2171 -0.2892 H 0 0 3.5307 1.9087 -1.3935 H 0 0 2.1172 2.9195 -1.7091 H 0 0 2.2799 0.1757 1.6726 H 0 0 3.5279 0.1442 0.4130 H 0 0 3.3714 1.5409 1.4859 H 0 0 2.2815 0.4574 -2.5467 H 0 0 -1.4976 -0.3201 -0.1359 H 0 0 -2.8378 -3.2023 1.8668 H 0 0 -3.0396 -2.1057 -1.1110 H 0 0 0.3764 0.4072 -3.8274 H 0 0 -0.7108 -0.6553 -2.9060 H 0 0 -1.3021 0.8757 -3.5502 H 0 0 0.4855 -2.5505 2.2269 H 0 0 0.3683 -3.5984 0.7883 H 0 0 -0.6702 -3.8789 2.1829 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 37 > 3.02403 > 50.26971 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7007 0.3555 -0.7200 C 0 0 1 0 0 0 0.3355 0.9259 -2.0977 C 0 0 0.8795 1.4981 0.3605 C 0 0 0.5557 2.2048 -2.4456 C 0 0 1.7733 2.6149 -0.2230 C 0 0 1.2325 3.1475 -1.5272 C 0 0 -0.3371 -0.6786 -0.2751 C 0 0 1.5775 0.9853 1.6426 C 0 0 -0.4730 2.1222 0.7953 C 0 0 1.9715 -0.2838 -0.9367 O 0 0 -0.1291 -1.9846 -0.0328 C 0 0 -1.1832 -2.9436 0.2618 C 0 0 -2.0597 -2.8913 1.2815 C 0 0 -2.0779 -1.8705 2.3507 C 0 0 -3.3049 -1.8692 2.9231 O 0 0 -1.1558 -1.1507 2.6894 O 0 0 1.3976 4.3178 -1.8660 O 0 0 -0.2336 -0.0198 -3.1286 C 0 0 -1.2307 -4.0882 -0.7182 C 0 0 0.2929 2.5861 -3.4267 H 0 0 1.8440 3.4519 0.4828 H 0 0 2.7923 2.2553 -0.4105 H 0 0 -1.3598 -0.3077 -0.2052 H 0 0 1.6288 1.7745 2.4021 H 0 0 2.6071 0.6666 1.4482 H 0 0 1.0432 0.1408 2.0854 H 0 0 -1.0793 2.4422 -0.0577 H 0 0 -0.3121 3.0021 1.4295 H 0 0 -1.0718 1.4179 1.3824 H 0 0 2.2479 -0.7245 -0.1167 H 0 0 0.8625 -2.4140 -0.1436 H 0 0 -2.8203 -3.6647 1.3672 H 0 0 -3.3699 -1.2093 3.6461 H 0 0 -1.2446 -0.3354 -2.8527 H 0 0 0.4006 -0.9072 -3.2260 H 0 0 -0.2968 0.4411 -4.1206 H 0 0 -2.0356 -4.7957 -0.4910 H 0 0 -0.2891 -4.6483 -0.7039 H 0 0 -1.3986 -3.7167 -1.7354 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 38 > 3.12178 > 50.36746 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.0991 0.8909 -0.6042 C 0 0 1 0 0 0 -0.4378 2.2848 -0.9517 C 0 0 1.6155 0.9462 -0.1530 C 0 0 0.3614 3.3132 -1.2829 C 0 0 2.4172 1.7719 -1.1830 C 0 0 1.8297 3.1484 -1.3848 C 0 0 -0.7670 0.2197 0.4650 C 0 0 2.2575 -0.4607 -0.0884 C 0 0 1.7988 1.5882 1.2489 C 0 0 0.0048 0.1663 -1.8437 O 0 0 -1.4647 -0.9243 0.3417 C 0 0 -2.3059 -1.5400 1.3676 C 0 0 -2.8842 -2.7509 1.2363 C 0 0 -2.7300 -3.6833 0.1030 C 0 0 -1.4269 -3.8985 -0.1830 O 0 0 -3.6667 -4.2497 -0.4380 O 0 0 2.5315 4.1114 -1.6887 O 0 0 -1.9339 2.4810 -0.9928 C 0 0 -2.5786 -0.7454 2.6226 C 0 0 -0.0364 4.2907 -1.5347 H 0 0 3.4551 1.8914 -0.8480 H 0 0 2.4418 1.2762 -2.1611 H 0 0 -0.8160 0.7605 1.4080 H 0 0 3.2924 -0.4007 0.2696 H 0 0 2.2912 -0.9423 -1.0711 H 0 0 1.7149 -1.1217 0.5953 H 0 0 1.2964 2.5564 1.3359 H 0 0 2.8608 1.7511 1.4683 H 0 0 1.4106 0.9404 2.0424 H 0 0 0.3014 -0.7471 -1.7006 H 0 0 -1.4235 -1.4453 -0.6096 H 0 0 -3.5645 -3.1116 2.0044 H 0 0 -1.3133 -4.5465 -0.9106 H 0 0 -2.3627 2.4215 0.0125 H 0 0 -2.4029 1.7192 -1.6243 H 0 0 -2.2104 3.4573 -1.4062 H 0 0 -1.6530 -0.5783 3.1843 H 0 0 -3.2733 -1.2593 3.2968 H 0 0 -3.0283 0.2237 2.3796 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 39 > 3.32664 > 50.57232 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.4600 0.5763 -0.6748 C 0 0 1 0 0 0 0.5334 1.1664 -2.0884 C 0 0 0.8224 1.6540 0.4266 C 0 0 1.2443 2.2679 -2.3836 C 0 0 2.1362 2.3605 0.0262 C 0 0 2.0557 2.9614 -1.3569 C 0 0 -0.9163 -0.0389 -0.4077 C 0 0 1.0476 1.0142 1.8179 C 0 0 -0.2859 2.7276 0.5999 C 0 0 1.4685 -0.4500 -0.6768 O 0 0 -1.1868 -1.3255 -0.1213 C 0 0 -2.5115 -1.9009 0.1097 C 0 0 -2.7178 -3.1690 0.5185 C 0 0 -1.6836 -4.1628 0.8657 C 0 0 -0.7970 -3.6603 1.7531 O 0 0 -1.6929 -5.3158 0.4642 O 0 0 2.6916 3.9692 -1.6608 O 0 0 -0.1667 0.4292 -3.2042 C 0 0 -3.7140 -1.0335 -0.1772 C 0 0 1.2920 2.6667 -3.3915 H 0 0 2.3642 3.1670 0.7342 H 0 0 2.9838 1.6646 0.0356 H 0 0 -1.7441 0.6635 -0.4816 H 0 0 1.2509 1.7836 2.5725 H 0 0 1.9051 0.3334 1.8229 H 0 0 0.1680 0.4550 2.1528 H 0 0 -0.5844 3.1795 -0.3509 H 0 0 0.0550 3.5391 1.2539 H 0 0 -1.1846 2.3072 1.0644 H 0 0 1.4670 -0.8981 0.1844 H 0 0 -0.3549 -2.0206 -0.0678 H 0 0 -3.7318 -3.5562 0.5900 H 0 0 -0.1271 -4.3258 2.0188 H 0 0 -1.2535 0.4933 -3.0923 H 0 0 0.1278 -0.6255 -3.2101 H 0 0 0.0830 0.8390 -4.1892 H 0 0 -3.7407 -0.1723 0.4993 H 0 0 -4.6576 -1.5745 -0.0434 H 0 0 -3.6964 -0.6739 -1.2120 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 40 > 3.32719 > 50.57287 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.3678 0.5919 -0.7557 C 0 0 1 0 0 0 0.2001 1.4706 -2.0014 C 0 0 1.1073 1.3677 0.4092 C 0 0 0.9687 2.5458 -2.2447 C 0 0 2.3811 2.0319 -0.1581 C 0 0 2.0759 2.9250 -1.3370 C 0 0 -0.9823 0.0480 -0.2812 C 0 0 1.5492 0.4221 1.5522 C 0 0 0.2189 2.4662 1.0533 C 0 0 1.2053 -0.4879 -1.2060 O 0 0 -1.3492 -1.2435 -0.1926 C 0 0 -2.6518 -1.7457 0.2433 C 0 0 -2.9252 -3.0514 0.4388 C 0 0 -1.9784 -4.1774 0.3216 C 0 0 -0.8572 -3.9543 1.0422 O 0 0 -2.2282 -5.2103 -0.2797 O 0 0 2.7591 3.9159 -1.5898 O 0 0 -0.8262 1.0598 -3.0293 C 0 0 -3.7636 -0.7418 0.4343 C 0 0 0.8421 3.1515 -3.1359 H 0 0 2.8662 2.6423 0.6138 H 0 0 3.1089 1.2821 -0.4910 H 0 0 -1.7051 0.8147 -0.0093 H 0 0 2.0181 0.9875 2.3664 H 0 0 2.2859 -0.3142 1.2146 H 0 0 0.6994 -0.1196 1.9802 H 0 0 -0.2211 3.1388 0.3107 H 0 0 0.8021 3.0833 1.7473 H 0 0 -0.6016 2.0312 1.6343 H 0 0 1.3390 -1.1122 -0.4746 H 0 0 -0.6258 -1.9988 -0.4831 H 0 0 -3.9387 -3.3614 0.6831 H 0 0 -0.2377 -4.7137 1.0011 H 0 0 -1.8410 1.1885 -2.6400 H 0 0 -0.6854 0.0117 -3.3134 H 0 0 -0.7524 1.6551 -3.9462 H 0 0 -3.5252 -0.0500 1.2496 H 0 0 -4.7160 -1.2204 0.6893 H 0 0 -3.9311 -0.1672 -0.4834 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 41 > 3.32725 > 50.57293 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1382 0.9684 -0.2475 C 0 0 1 0 0 0 -0.3846 2.3490 0.1674 C 0 0 1.7117 0.9691 -0.4217 C 0 0 0.3029 3.4841 -0.0453 C 0 0 2.1199 2.1698 -1.3034 C 0 0 1.6049 3.4775 -0.7510 C 0 0 -0.3026 -0.1079 0.7483 C 0 0 2.2219 -0.3134 -1.1223 C 0 0 2.4632 1.0703 0.9333 C 0 0 -0.4750 0.7379 -1.5285 O 0 0 -1.0860 -1.1726 0.4965 C 0 0 -1.5152 -2.1805 1.4657 C 0 0 -2.2098 -3.2887 1.1381 C 0 0 -2.5997 -3.7150 -0.2198 C 0 0 -1.5366 -3.7305 -1.0538 O 0 0 -3.7241 -4.0892 -0.5138 O 0 0 2.2083 4.5346 -0.9267 O 0 0 -1.7645 2.4345 0.7733 C 0 0 -1.2001 -1.9346 2.9220 C 0 0 -0.0866 4.4537 0.2469 H 0 0 3.2129 2.2365 -1.3708 H 0 0 1.7327 2.0666 -2.3243 H 0 0 0.0586 0.0443 1.7634 H 0 0 3.3164 -0.3112 -1.1902 H 0 0 1.8424 -0.4010 -2.1455 H 0 0 1.9320 -1.2158 -0.5742 H 0 0 2.1050 1.8997 1.5507 H 0 0 3.5374 1.2225 0.7740 H 0 0 2.3606 0.1511 1.5203 H 0 0 -0.2177 -0.1415 -1.8498 H 0 0 -1.4577 -1.3020 -0.5151 H 0 0 -2.5672 -3.9544 1.9204 H 0 0 -1.7782 -4.0486 -1.9497 H 0 0 -1.7816 1.9817 1.7696 H 0 0 -2.4941 1.9216 0.1380 H 0 0 -2.1037 3.4707 0.8818 H 0 0 -1.6166 -2.7109 3.5739 H 0 0 -1.6201 -0.9791 3.2552 H 0 0 -0.1173 -1.9256 3.0879 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 42 > 3.32753 > 50.57321 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.0864 0.8154 -0.6391 C 0 0 1 0 0 0 -0.4264 2.0838 -1.3319 C 0 0 1.4556 1.0748 0.1117 C 0 0 0.3750 3.1123 -1.6577 C 0 0 2.4286 1.7930 -0.8491 C 0 0 1.8344 3.0627 -1.4106 C 0 0 -0.9652 0.2488 0.3187 C 0 0 2.1356 -0.2420 0.5583 C 0 0 1.2825 1.9456 1.3855 C 0 0 0.3123 -0.1021 -1.7242 O 0 0 -1.5523 -0.9602 0.2539 C 0 0 -2.5718 -1.4781 1.1661 C 0 0 -3.0371 -2.7430 1.1301 C 0 0 -2.5735 -3.8254 0.2408 C 0 0 -1.2308 -3.9673 0.3006 O 0 0 -3.3255 -4.5495 -0.3921 O 0 0 2.5379 4.0227 -1.7200 O 0 0 -1.8819 2.1396 -1.7277 C 0 0 -3.1679 -0.5212 2.1708 C 0 0 -0.0035 3.9986 -2.1559 H 0 0 3.3556 2.0551 -0.3240 H 0 0 2.7001 1.1518 -1.6965 H 0 0 -1.2586 0.9281 1.1166 H 0 0 2.4159 -0.8692 -0.2942 H 0 0 1.4855 -0.8307 1.2137 H 0 0 3.0577 -0.0352 1.1149 H 0 0 0.7266 2.8679 1.1909 H 0 0 2.2571 2.2333 1.7978 H 0 0 0.7557 1.4014 2.1768 H 0 0 0.6183 -0.9503 -1.3644 H 0 0 -1.2645 -1.6227 -0.5563 H 0 0 -3.8548 -3.0383 1.7836 H 0 0 -0.9152 -4.7093 -0.2580 H 0 0 -2.5242 2.2037 -0.8438 H 0 0 -2.1569 1.2490 -2.3023 H 0 0 -2.1055 3.0097 -2.3550 H 0 0 -3.9683 -0.9831 2.7599 H 0 0 -3.6034 0.3495 1.6683 H 0 0 -2.4057 -0.1798 2.8798 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 43 > 3.32767 > 50.57335 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1785 0.8844 -0.4196 C 0 0 1 0 0 0 -0.4514 2.2822 -0.3925 C 0 0 1.7573 0.9540 -0.3263 C 0 0 0.2278 3.3954 -0.7174 C 0 0 2.2774 1.9804 -1.3567 C 0 0 1.6336 3.3349 -1.1793 C 0 0 -0.3977 0.0002 0.6896 C 0 0 2.4220 -0.4054 -0.6521 C 0 0 2.2552 1.3708 1.0841 C 0 0 -0.1920 0.3645 -1.7091 O 0 0 -1.1020 -1.1359 0.5358 C 0 0 -1.6471 -1.9682 1.6079 C 0 0 -2.4553 -3.0269 1.3984 C 0 0 -2.9817 -3.4898 0.0998 C 0 0 -3.5666 -2.4797 -0.5813 O 0 0 -2.9638 -4.6566 -0.2595 O 0 0 2.2262 4.3737 -1.4658 O 0 0 -1.9190 2.3946 -0.0575 C 0 0 -1.2341 -1.6481 3.0248 C 0 0 -0.2366 4.3758 -0.7016 H 0 0 3.3627 2.1041 -1.2540 H 0 0 2.0790 1.6519 -2.3841 H 0 0 -0.2237 0.3721 1.6973 H 0 0 3.5109 -0.3442 -0.5375 H 0 0 2.2304 -0.7195 -1.6833 H 0 0 2.0689 -1.1981 0.0156 H 0 0 1.7688 2.2809 1.4486 H 0 0 3.3355 1.5587 1.0775 H 0 0 2.0790 0.5815 1.8231 H 0 0 0.1427 -0.5431 -1.7932 H 0 0 -1.2836 -1.4890 -0.4744 H 0 0 -2.7566 -3.6520 2.2359 H 0 0 -3.9531 -2.7847 -1.4297 H 0 0 -2.0989 2.1488 0.9937 H 0 0 -2.5080 1.7184 -0.6859 H 0 0 -2.3037 3.4069 -0.2246 H 0 0 -1.6295 -2.3723 3.7462 H 0 0 -1.6075 -0.6626 3.3239 H 0 0 -0.1431 -1.6614 3.1249 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 44 > 3.33334 > 50.57902 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.2064 0.8252 -0.5372 C 0 0 1 0 0 0 -0.4966 2.1715 -0.7473 C 0 0 1.7533 1.0122 -0.2578 C 0 0 0.1577 3.2874 -1.1120 C 0 0 2.3474 1.9561 -1.3265 C 0 0 1.6130 3.2743 -1.3872 C 0 0 -0.4609 0.0249 0.5846 C 0 0 2.5272 -0.3255 -0.3411 C 0 0 2.0398 1.6108 1.1461 C 0 0 0.0371 0.1480 -1.7955 O 0 0 -1.0819 -1.1635 0.4718 C 0 0 -1.7160 -1.9151 1.5545 C 0 0 -2.4493 -3.0303 1.3637 C 0 0 -2.7994 -3.6439 0.0679 C 0 0 -3.3344 -2.7356 -0.7776 O 0 0 -2.6964 -4.8383 -0.1638 O 0 0 2.1803 4.3145 -1.7164 O 0 0 -1.9992 2.2186 -0.6104 C 0 0 -1.4858 -1.4384 2.9687 C 0 0 -0.3574 4.2298 -1.2661 H 0 0 3.4013 2.1646 -1.1044 H 0 0 2.3039 1.5067 -2.3260 H 0 0 -0.4362 0.5083 1.5591 H 0 0 3.5867 -0.1789 -0.0991 H 0 0 2.4902 -0.7594 -1.3456 H 0 0 2.1322 -1.0652 0.3630 H 0 0 1.4614 2.5192 1.3407 H 0 0 3.1000 1.8707 1.2512 H 0 0 1.8122 0.8949 1.9434 H 0 0 0.4270 -0.7390 -1.7331 H 0 0 -1.1169 -1.6285 -0.5084 H 0 0 -2.8220 -3.5862 2.2211 H 0 0 -3.6042 -3.1413 -1.6289 H 0 0 -2.3006 2.0751 0.4319 H 0 0 -2.4642 1.4404 -1.2245 H 0 0 -2.4131 3.1785 -0.9388 H 0 0 -1.9284 -2.1122 3.7112 H 0 0 -1.9366 -0.4520 3.1231 H 0 0 -0.4145 -1.3795 3.1905 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 45 > 3.33591 > 50.58159 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.2838 0.7135 -0.7609 C 0 0 1 0 0 0 -0.2600 1.9331 -1.5154 C 0 0 1.6629 1.0336 -0.0525 C 0 0 0.5191 2.9538 -1.9114 C 0 0 2.6067 1.7119 -1.0696 C 0 0 1.9830 2.9403 -1.6876 C 0 0 -0.7417 0.1894 0.2485 C 0 0 2.3717 -0.2467 0.4513 C 0 0 1.4996 1.9701 1.1751 C 0 0 0.5022 -0.2617 -1.7961 O 0 0 -1.3083 -1.0311 0.2696 C 0 0 -2.2897 -1.5148 1.2407 C 0 0 -2.8902 -2.7195 1.1639 C 0 0 -2.7223 -3.7198 0.0925 C 0 0 -2.9434 -3.1761 -1.1247 O 0 0 -2.5009 -4.9024 0.3001 O 0 0 2.6656 3.8927 -2.0608 O 0 0 -1.7221 1.9444 -1.8892 C 0 0 -2.6085 -0.6284 2.4209 C 0 0 0.1183 3.8053 -2.4510 H 0 0 3.5392 2.0157 -0.5777 H 0 0 2.8719 1.0295 -1.8863 H 0 0 -1.0384 0.9145 1.0038 H 0 0 3.3014 0.0038 0.9764 H 0 0 2.6450 -0.9153 -0.3714 H 0 0 1.7439 -0.8078 1.1508 H 0 0 0.9263 2.8724 0.9411 H 0 0 2.4770 2.2938 1.5527 H 0 0 0.9953 1.4627 2.0048 H 0 0 0.8272 -1.0838 -1.3948 H 0 0 -1.0093 -1.7421 -0.4937 H 0 0 -3.5499 -3.0478 1.9636 H 0 0 -2.8723 -3.8417 -1.8419 H 0 0 -2.3503 2.0617 -1.0006 H 0 0 -1.9958 1.0136 -2.3969 H 0 0 -1.9666 2.7667 -2.5709 H 0 0 -3.3062 -1.1029 3.1203 H 0 0 -3.0752 0.3056 2.0892 H 0 0 -1.7009 -0.3924 2.9873 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 46 > 3.34791 > 50.59359 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5933 0.2934 -1.0807 C 0 0 1 0 0 0 -0.1734 1.4644 -1.7044 C 0 0 1.9855 0.7796 -0.5127 C 0 0 0.0111 2.7401 -1.3244 C 0 0 1.7675 1.9953 0.4126 C 0 0 0.9672 3.0942 -0.2491 C 0 0 -0.2377 -0.4440 -0.0304 C 0 0 2.9547 1.1763 -1.6614 C 0 0 2.7174 -0.3157 0.3010 C 0 0 0.8509 -0.6507 -2.1359 O 0 0 -1.3297 -0.0019 0.6175 C 0 0 -2.0414 -0.7655 1.6303 C 0 0 -2.5923 -1.9826 1.4643 C 0 0 -2.6376 -2.7822 0.2229 C 0 0 -2.8198 -2.0152 -0.8733 O 0 0 -2.5899 -4.0030 0.2128 O 0 0 1.0608 4.2649 0.1174 O 0 0 -1.1886 1.1465 -2.7739 C 0 0 -2.1284 -0.0623 2.9595 C 0 0 -0.5447 3.5572 -1.7718 H 0 0 1.2360 1.7083 1.3278 H 0 0 2.7350 2.4174 0.7115 H 0 0 0.1220 -1.4434 0.2165 H 0 0 3.8913 1.5814 -1.2602 H 0 0 2.5337 1.9362 -2.3264 H 0 0 3.2174 0.3093 -2.2780 H 0 0 2.1647 -0.5943 1.2043 H 0 0 3.7020 0.0365 0.6316 H 0 0 2.8783 -1.2215 -0.2926 H 0 0 1.2709 -1.4395 -1.7542 H 0 0 -1.7086 1.0019 0.4499 H 0 0 -3.0467 -2.4811 2.3180 H 0 0 -2.8789 -2.5521 -1.6921 H 0 0 -1.7593 2.0316 -3.0759 H 0 0 -1.9078 0.4023 -2.4184 H 0 0 -0.6942 0.7553 -3.6687 H 0 0 -1.1264 0.1461 3.3510 H 0 0 -2.6557 -0.6609 3.7103 H 0 0 -2.6667 0.8868 2.8597 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 47 > 3.36751 > 50.61319 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.4922 0.2627 -1.0607 C 0 0 1 0 0 0 -0.3808 1.4431 -1.4997 C 0 0 1.9321 0.7612 -0.6420 C 0 0 -0.1843 2.6972 -1.0587 C 0 0 1.8019 1.9055 0.3852 C 0 0 0.8924 3.0152 -0.0917 C 0 0 -0.1758 -0.5706 0.0333 C 0 0 2.7333 1.2667 -1.8743 C 0 0 2.7929 -0.3576 -0.0055 C 0 0 0.6372 -0.6011 -2.2026 O 0 0 -1.1841 -0.2091 0.8459 C 0 0 -1.7383 -1.0615 1.8857 C 0 0 -2.2820 -2.2798 1.7059 C 0 0 -2.4769 -2.9930 0.4268 C 0 0 -2.8138 -2.1576 -0.5790 O 0 0 -2.4107 -4.2086 0.3234 O 0 0 0.9998 4.1621 0.3403 O 0 0 -1.5166 1.1584 -2.4508 C 0 0 -1.6605 -0.4548 3.2621 C 0 0 -0.8160 3.5208 -1.3740 H 0 0 1.4018 1.5406 1.3386 H 0 0 2.7880 2.3423 0.5868 H 0 0 0.2378 -1.5715 0.1612 H 0 0 3.7026 1.6780 -1.5685 H 0 0 2.2092 2.0531 -2.4256 H 0 0 2.9371 0.4521 -2.5782 H 0 0 2.3692 -0.7141 0.9392 H 0 0 3.8020 0.0075 0.2208 H 0 0 2.9005 -1.2166 -0.6758 H 0 0 1.1247 -1.3972 -1.9327 H 0 0 -1.6061 0.7904 0.7993 H 0 0 -2.6084 -2.8492 2.5737 H 0 0 -2.9707 -2.6383 -1.4195 H 0 0 -2.1460 2.0396 -2.6160 H 0 0 -2.1625 0.3669 -2.0587 H 0 0 -1.1313 0.8442 -3.4260 H 0 0 -2.0728 -1.1181 4.0303 H 0 0 -2.2240 0.4839 3.3028 H 0 0 -0.6192 -0.2470 3.5328 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 48 > 3.36775 > 50.61343 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.3108 0.5134 -0.5991 C 0 0 1 0 0 0 0.3462 0.9903 -2.0578 C 0 0 0.1738 1.7129 0.4213 C 0 0 0.6255 2.2567 -2.4084 C 0 0 1.1614 2.8373 0.0364 C 0 0 0.9892 3.2753 -1.3978 C 0 0 -0.8043 -0.5131 -0.3942 C 0 0 -1.2570 2.3117 0.4511 C 0 0 0.5233 1.2720 1.8623 C 0 0 1.5731 -0.1404 -0.3712 O 0 0 -0.6601 -1.7767 0.0420 C 0 0 -1.7376 -2.7523 0.1045 C 0 0 -2.8861 -2.6384 0.7964 C 0 0 -3.2363 -1.5141 1.6931 C 0 0 -4.5817 -1.3741 1.7879 O 0 0 -2.4379 -0.8103 2.2896 O 0 0 1.2071 4.4331 -1.7502 O 0 0 0.1227 -0.0352 -3.1430 C 0 0 -1.4639 -3.9899 -0.7113 C 0 0 0.6471 2.5728 -3.4461 H 0 0 1.0071 3.7130 0.6793 H 0 0 2.2035 2.5213 0.1637 H 0 0 -1.8030 -0.1823 -0.6794 H 0 0 -1.9788 1.6135 0.8873 H 0 0 -1.2891 3.2194 1.0654 H 0 0 -1.6163 2.5796 -0.5475 H 0 0 0.4166 2.1075 2.5642 H 0 0 1.5567 0.9168 1.9387 H 0 0 -0.1314 0.4685 2.2105 H 0 0 2.2885 0.4587 -0.6434 H 0 0 0.3245 -2.1609 0.2948 H 0 0 -3.6249 -3.4339 0.7330 H 0 0 -5.1245 -1.9907 1.2514 H 0 0 0.7826 -0.8967 -2.9972 H 0 0 -0.9157 -0.3811 -3.1459 H 0 0 0.3338 0.3673 -4.1400 H 0 0 -2.2906 -4.7073 -0.6658 H 0 0 -0.5659 -4.5015 -0.3476 H 0 0 -1.3134 -3.7304 -1.7652 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 49 > 3.39772 > 50.6434 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.4450 0.4561 -0.7972 C 0 0 1 0 0 0 -0.5194 1.4601 -1.4403 C 0 0 1.6298 1.1927 -0.0471 C 0 0 -0.1669 2.7217 -1.7410 C 0 0 2.2454 2.2497 -0.9898 C 0 0 1.2094 3.2162 -1.5103 C 0 0 -0.2832 -0.4983 0.1517 C 0 0 2.7666 0.2220 0.3565 C 0 0 1.1595 1.8973 1.2544 C 0 0 0.9732 -0.2771 -1.9167 O 0 0 -0.2400 -1.8422 0.1352 C 0 0 -0.8761 -2.6828 1.1362 C 0 0 -2.2002 -2.8291 1.3215 C 0 0 -3.2446 -2.2222 0.4703 C 0 0 -4.4003 -2.1754 1.1734 O 0 0 -3.1149 -1.8399 -0.6790 O 0 0 1.4970 4.3762 -1.8001 O 0 0 -1.8994 0.9855 -1.8189 C 0 0 0.1051 -3.4200 2.0092 C 0 0 -0.8601 3.4155 -2.2051 H 0 0 3.0131 2.8281 -0.4607 H 0 0 2.7250 1.7805 -1.8573 H 0 0 -0.8707 -0.0194 0.9354 H 0 0 3.5546 0.7524 0.9047 H 0 0 3.2438 -0.2373 -0.5151 H 0 0 2.4038 -0.5797 1.0077 H 0 0 0.3001 2.5542 1.0893 H 0 0 1.9628 2.5120 1.6780 H 0 0 0.8784 1.1718 2.0256 H 0 0 1.6098 -0.9358 -1.5961 H 0 0 0.3670 -2.3723 -0.5925 H 0 0 -2.5620 -3.4594 2.1307 H 0 0 -5.1319 -1.7858 0.6488 H 0 0 -2.4319 1.7156 -2.4386 H 0 0 -2.5073 0.8156 -0.9252 H 0 0 -1.8407 0.0574 -2.3966 H 0 0 -0.3952 -4.0385 2.7624 H 0 0 0.7531 -2.7149 2.5417 H 0 0 0.7352 -4.0833 1.4062 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 50 > 3.4576 > 50.70328 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1749 0.5825 -0.6468 C 0 0 1 0 0 0 -0.8029 1.6002 -1.2472 C 0 0 1.2731 1.2931 0.2464 C 0 0 -0.5034 2.9022 -1.3948 C 0 0 1.8834 2.4707 -0.5446 C 0 0 0.8276 3.4359 -1.0268 C 0 0 -0.5572 -0.4958 0.1542 C 0 0 0.6917 1.8350 1.5805 C 0 0 2.4359 0.3415 0.6198 C 0 0 0.8055 -0.0076 -1.7974 O 0 0 -0.4331 -1.8277 0.0175 C 0 0 -1.0934 -2.7897 0.8838 C 0 0 -2.4131 -3.0478 0.9149 C 0 0 -3.4129 -2.4537 0.0024 C 0 0 -4.6398 -2.5972 0.5556 O 0 0 -3.1957 -1.9349 -1.0782 O 0 0 1.0671 4.6328 -1.1763 O 0 0 -2.1294 1.1007 -1.7615 C 0 0 -0.1474 -3.5152 1.8039 C 0 0 -1.2048 3.6061 -1.8302 H 0 0 2.4355 2.1179 -1.4241 H 0 0 2.5881 3.0265 0.0864 H 0 0 -1.2253 -0.1262 0.9325 H 0 0 -0.1907 2.4643 1.4290 H 0 0 1.4352 2.4395 2.1136 H 0 0 0.4057 1.0205 2.2548 H 0 0 3.1602 0.8485 1.2688 H 0 0 2.9880 0.0009 -0.2620 H 0 0 2.0806 -0.5415 1.1606 H 0 0 1.4559 -0.6652 -1.5040 H 0 0 0.2543 -2.2546 -0.7065 H 0 0 -2.8011 -3.7664 1.6334 H 0 0 -5.3445 -2.2252 -0.0168 H 0 0 -2.7764 0.7976 -0.9329 H 0 0 -1.9832 0.2491 -2.4338 H 0 0 -2.6683 1.8680 -2.3284 H 0 0 0.5899 -4.0848 1.2274 H 0 0 -0.6688 -4.2215 2.4591 H 0 0 0.3867 -2.8057 2.4457 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 51 > 3.46728 > 50.71296 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.9618 0.3433 -1.0339 C 0 0 1 0 0 0 -0.1425 1.0641 -1.8207 C 0 0 1.7682 1.3173 -0.0825 C 0 0 -0.1820 2.4003 -1.9615 C 0 0 2.1242 2.6046 -0.8561 C 0 0 0.8940 3.2658 -1.4280 C 0 0 0.5017 -0.8971 -0.2666 C 0 0 3.0975 0.6823 0.3942 C 0 0 0.9698 1.7145 1.1868 C 0 0 1.8822 -0.1209 -2.0473 O 0 0 -0.6619 -1.0514 0.3917 C 0 0 -1.0868 -2.2276 1.1466 C 0 0 -2.3088 -2.3822 1.6956 C 0 0 -3.4603 -1.4551 1.5916 C 0 0 -4.3358 -1.7526 2.5818 O 0 0 -3.6313 -0.5788 0.7632 O 0 0 0.8003 4.4878 -1.5240 O 0 0 -1.1619 0.2369 -2.5700 C 0 0 -0.0692 -3.3268 1.3495 C 0 0 -0.9634 2.8945 -2.5294 H 0 0 2.6206 3.3236 -0.1925 H 0 0 2.8091 2.3985 -1.6875 H 0 0 1.2297 -1.7061 -0.2459 H 0 0 3.6509 1.3737 1.0406 H 0 0 3.7536 0.4320 -0.4463 H 0 0 2.9250 -0.2326 0.9707 H 0 0 -0.0311 2.0885 0.9496 H 0 0 1.4895 2.5027 1.7446 H 0 0 0.8568 0.8696 1.8744 H 0 0 1.4758 -0.8681 -2.5187 H 0 0 -1.3423 -0.2069 0.3890 H 0 0 -2.5120 -3.2825 2.2736 H 0 0 -5.1261 -1.1719 2.5575 H 0 0 -1.9114 -0.1842 -1.8957 H 0 0 -0.6776 -0.5808 -3.1129 H 0 0 -1.7014 0.8328 -3.3152 H 0 0 0.2186 -3.7705 0.3901 H 0 0 -0.4536 -4.1407 1.9748 H 0 0 0.8270 -2.9399 1.8471 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 52 > 3.62221 > 50.86789 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.0404 0.3800 -0.9407 C 0 0 1 0 0 0 0.0290 1.0951 -1.8481 C 0 0 1.5977 1.3155 0.2074 C 0 0 -0.0902 2.4333 -1.8921 C 0 0 1.9767 2.6860 -0.3931 C 0 0 0.8120 3.3153 -1.1176 C 0 0 0.5581 -0.9518 -0.3640 C 0 0 2.8739 0.7267 0.8570 C 0 0 0.5699 1.5476 1.3459 C 0 0 2.1504 0.0692 -1.8133 O 0 0 -0.6795 -1.2339 0.0829 C 0 0 -1.1352 -2.5046 0.6407 C 0 0 -2.3481 -2.7049 1.1950 C 0 0 -3.4115 -1.6956 1.4117 C 0 0 -4.5827 -2.3482 1.6068 O 0 0 -3.2877 -0.4842 1.4344 O 0 0 0.6415 4.5327 -1.1362 O 0 0 -0.7859 0.2731 -2.8199 C 0 0 -0.1879 -3.6795 0.5535 C 0 0 -0.8027 2.9247 -2.5465 H 0 0 2.2978 3.3740 0.3989 H 0 0 2.8049 2.5978 -1.1066 H 0 0 1.3319 -1.7135 -0.2867 H 0 0 3.2564 1.3925 1.6399 H 0 0 3.6785 0.5934 0.1261 H 0 0 2.6789 -0.2444 1.3240 H 0 0 -0.4033 1.8765 0.9684 H 0 0 0.9262 2.3153 2.0433 H 0 0 0.4098 0.6401 1.9376 H 0 0 1.8882 -0.6570 -2.4045 H 0 0 -1.4133 -0.4374 0.0284 H 0 0 -2.6033 -3.7036 1.5464 H 0 0 -5.3255 -1.7268 1.7635 H 0 0 -1.6014 -0.2514 -2.3161 H 0 0 -0.1572 -0.4623 -3.3316 H 0 0 -1.2394 0.8957 -3.5997 H 0 0 -0.6377 -4.6064 0.9268 H 0 0 0.7113 -3.4973 1.1522 H 0 0 0.1067 -3.8656 -0.4853 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 53 > 3.65722 > 50.9029 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.9043 0.4493 -1.0864 C 0 0 1 0 0 0 -0.2433 1.2185 -1.7551 C 0 0 1.7322 1.3443 -0.0753 C 0 0 -0.3235 2.5602 -1.7533 C 0 0 2.0221 2.7127 -0.7276 C 0 0 0.7508 3.3951 -1.1701 C 0 0 0.4841 -0.8673 -0.4265 C 0 0 3.0961 0.7080 0.2860 C 0 0 0.9784 1.5895 1.2590 C 0 0 1.7603 0.1061 -2.1987 O 0 0 -0.6564 -1.0999 0.2495 C 0 0 -1.0434 -2.3478 0.9035 C 0 0 -2.2454 -2.5703 1.4730 C 0 0 -3.4095 -1.6535 1.4909 C 0 0 -4.2418 -2.0432 2.4864 O 0 0 -3.6219 -0.7147 0.7447 O 0 0 0.6207 4.6167 -1.1253 O 0 0 -1.2566 0.4422 -2.5647 C 0 0 -0.0076 -3.4467 0.9709 C 0 0 -1.1357 3.0876 -2.2426 H 0 0 2.5345 3.3735 -0.0173 H 0 0 2.6698 2.6103 -1.6067 H 0 0 1.2191 -1.6663 -0.5000 H 0 0 3.6398 1.3320 1.0053 H 0 0 3.7410 0.5992 -0.5923 H 0 0 2.9735 -0.2803 0.7411 H 0 0 -0.0410 1.9554 1.1012 H 0 0 1.5008 2.3337 1.8721 H 0 0 0.9171 0.6772 1.8617 H 0 0 2.4098 -0.5558 -1.9085 H 0 0 -1.3473 -0.2696 0.3470 H 0 0 -2.4202 -3.5228 1.9711 H 0 0 -5.0380 -1.4728 2.5414 H 0 0 -1.8231 1.0931 -3.2406 H 0 0 -1.9828 -0.0622 -1.9227 H 0 0 -0.7594 -0.3061 -3.1906 H 0 0 0.8992 -3.0954 1.4757 H 0 0 0.2550 -3.7941 -0.0343 H 0 0 -0.3630 -4.3211 1.5278 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 54 > 3.7195 > 50.96518 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.9073 0.3615 -0.9639 C 0 0 1 0 0 0 -0.1993 1.1350 -1.6940 C 0 0 1.6670 1.2469 0.1074 C 0 0 -0.2857 2.4762 -1.6804 C 0 0 1.9908 2.6243 -0.5089 C 0 0 0.7462 3.3075 -1.0208 C 0 0 0.4515 -0.9639 -0.3468 C 0 0 3.0086 0.6108 0.5446 C 0 0 0.8311 1.4728 1.3952 C 0 0 1.8323 0.0340 -2.0245 O 0 0 -0.7285 -1.2071 0.2536 C 0 0 -1.1520 -2.4630 0.8681 C 0 0 -2.3876 -2.6959 1.3554 C 0 0 -3.5549 -1.7841 1.3067 C 0 0 -4.4543 -2.1958 2.2326 O 0 0 -3.7186 -0.8320 0.5651 O 0 0 0.6077 4.5279 -0.9684 O 0 0 -1.1561 0.3652 -2.5755 C 0 0 -0.1180 -3.5587 0.9922 C 0 0 -1.0682 3.0066 -2.2130 H 0 0 2.4553 3.2780 0.2398 H 0 0 2.6919 2.5353 -1.3475 H 0 0 1.1924 -1.7601 -0.3830 H 0 0 3.5042 1.2278 1.3037 H 0 0 3.7071 0.5150 -0.2933 H 0 0 2.8621 -0.3834 0.9793 H 0 0 -0.1782 1.8368 1.1792 H 0 0 1.3111 2.2112 2.0486 H 0 0 0.7367 0.5528 1.9819 H 0 0 2.4647 -0.6295 -1.7021 H 0 0 -1.4266 -0.3796 0.3166 H 0 0 -2.5902 -3.6547 1.8305 H 0 0 -5.2555 -1.6298 2.2407 H 0 0 -1.9195 -0.1494 -1.9870 H 0 0 -0.6171 -0.3737 -3.1774 H 0 0 -1.6811 1.0225 -3.2782 H 0 0 0.2094 -3.8965 0.0028 H 0 0 -0.5044 -4.4390 1.5182 H 0 0 0.7536 -3.2086 1.5564 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 55 > 3.71956 > 50.96524 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7951 0.4003 -0.8344 C 0 0 1 0 0 0 -0.1689 1.2000 -1.7214 C 0 0 1.3057 1.2297 0.4147 C 0 0 -0.2912 2.5365 -1.6494 C 0 0 1.7080 2.6465 -0.0468 C 0 0 0.5708 3.3415 -0.7549 C 0 0 0.2642 -0.9687 -0.3994 C 0 0 2.5514 0.5878 1.0717 C 0 0 0.2275 1.3654 1.5228 C 0 0 1.9182 0.1549 -1.7097 O 0 0 -0.9994 -1.2623 -0.0404 C 0 0 -1.5042 -2.5659 0.3837 C 0 0 -2.7453 -2.7849 0.8635 C 0 0 -3.7961 -1.7721 1.1208 C 0 0 -4.9909 -2.4075 1.1882 O 0 0 -3.6456 -0.5727 1.2690 O 0 0 0.3941 4.5546 -0.6633 O 0 0 -0.9172 0.4703 -2.8134 C 0 0 -0.5768 -3.7504 0.2362 C 0 0 -0.9693 3.0867 -2.2935 H 0 0 1.9994 3.2603 0.8146 H 0 0 2.5622 2.6185 -0.7340 H 0 0 1.0171 -1.7526 -0.3458 H 0 0 2.8719 1.1647 1.9475 H 0 0 3.4032 0.5531 0.3843 H 0 0 2.3484 -0.4330 1.4118 H 0 0 -0.7292 1.7260 1.1323 H 0 0 0.5501 2.0710 2.2978 H 0 0 0.0447 0.4108 2.0276 H 0 0 2.4943 -0.5165 -1.3078 H 0 0 -1.7173 -0.4498 -0.0638 H 0 0 -3.0373 -3.8038 1.1136 H 0 0 -5.7270 -1.7837 1.3649 H 0 0 -1.7622 -0.0950 -2.4127 H 0 0 -0.2514 -0.2187 -3.3435 H 0 0 -1.3193 1.1608 -3.5635 H 0 0 -0.2375 -3.8520 -0.8006 H 0 0 -1.0617 -4.6955 0.5057 H 0 0 0.2965 -3.6422 0.8886 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 56 > 3.75001 > 50.99569 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.6778 0.4470 -0.8168 C 0 0 1 0 0 0 -0.4193 1.2373 -1.5430 C 0 0 1.3640 1.2798 0.3426 C 0 0 -0.5427 2.5724 -1.4494 C 0 0 1.6765 2.7018 -0.1700 C 0 0 0.4378 3.3855 -0.6953 C 0 0 0.2354 -0.9290 -0.3108 C 0 0 2.7020 0.6505 0.8001 C 0 0 0.4657 1.4016 1.6023 C 0 0 1.6565 0.2163 -1.8545 O 0 0 -0.9554 -1.2388 0.2351 C 0 0 -1.3739 -2.5490 0.7272 C 0 0 -2.5249 -2.7840 1.3893 C 0 0 -3.5364 -1.7844 1.8061 C 0 0 -4.7004 -2.4338 2.0486 O 0 0 -3.3785 -0.5838 1.9358 O 0 0 0.2653 4.5968 -0.5756 O 0 0 -1.3190 0.5011 -2.5090 C 0 0 -0.4651 -3.7216 0.4374 C 0 0 -1.3170 3.1161 -1.9805 H 0 0 2.0889 3.3173 0.6392 H 0 0 2.4167 2.6843 -0.9791 H 0 0 0.9971 -1.7036 -0.3746 H 0 0 3.1455 1.2288 1.6194 H 0 0 3.4397 0.6271 -0.0089 H 0 0 2.5641 -0.3734 1.1628 H 0 0 -0.5432 1.7520 1.3634 H 0 0 0.8949 2.1094 2.3217 H 0 0 0.3722 0.4442 2.1259 H 0 0 2.2962 -0.4472 -1.5469 H 0 0 -1.6782 -0.4352 0.3236 H 0 0 -2.7631 -3.8067 1.6782 H 0 0 -5.4085 -1.8190 2.3366 H 0 0 -2.0900 -0.0688 -1.9847 H 0 0 -0.7366 -0.1845 -3.1334 H 0 0 -1.8343 1.1880 -3.1902 H 0 0 -0.2862 -3.8184 -0.6393 H 0 0 -0.8914 -4.6730 0.7753 H 0 0 0.4960 -3.6028 0.9495 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 57 > 3.75014 > 50.99582 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.9054 0.3310 -0.9189 C 0 0 1 0 0 0 -0.0817 1.0984 -1.8090 C 0 0 1.4630 1.2113 0.2740 C 0 0 -0.1902 2.4381 -1.7947 C 0 0 1.8616 2.6019 -0.2643 C 0 0 0.7080 3.2748 -0.9674 C 0 0 0.3797 -1.0126 -0.4056 C 0 0 2.7241 0.5879 0.9194 C 0 0 0.4224 1.4073 1.4087 C 0 0 1.9971 0.0370 -1.8185 O 0 0 -0.8729 -1.2789 0.0088 C 0 0 -1.3721 -2.5579 0.5077 C 0 0 -2.5960 -2.7441 1.0423 C 0 0 -3.6288 -1.7117 1.2946 C 0 0 -4.8229 -2.3336 1.4463 O 0 0 -3.4655 -0.5075 1.3759 O 0 0 0.5454 4.4927 -0.9273 O 0 0 -0.8731 0.3267 -2.8400 C 0 0 -0.4604 -3.7566 0.3777 C 0 0 -0.8850 2.9649 -2.4405 H 0 0 2.1855 3.2514 0.5584 H 0 0 2.6931 2.5345 -0.9763 H 0 0 1.1283 -1.7999 -0.3426 H 0 0 3.0774 1.2007 1.7574 H 0 0 3.5528 0.5142 0.2074 H 0 0 2.5240 -0.4145 1.3117 H 0 0 -0.5436 1.7591 1.0331 H 0 0 0.7756 2.1440 2.1402 H 0 0 0.2482 0.4783 1.9619 H 0 0 2.5826 -0.6191 -1.4050 H 0 0 -1.5853 -0.4620 -0.0264 H 0 0 -2.8859 -3.7485 1.3477 H 0 0 -5.5469 -1.6960 1.6241 H 0 0 -1.7095 -0.2097 -2.3852 H 0 0 -0.2321 -0.3937 -3.3588 H 0 0 -1.2937 0.9858 -3.6082 H 0 0 -0.9427 -4.6846 0.7053 H 0 0 0.4372 -3.6292 0.9926 H 0 0 -0.1603 -3.9059 -0.6655 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 58 > 3.75047 > 50.99615 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.8200 0.3605 -0.7528 C 0 0 1 0 0 0 0.5164 0.9821 -2.1229 C 0 0 1.1338 1.4864 0.3090 C 0 0 0.0383 2.2300 -2.2649 C 0 0 0.0289 2.5624 0.2932 C 0 0 -0.2410 3.0953 -1.0949 C 0 0 -0.3717 -0.5121 -0.3488 C 0 0 1.2336 0.9119 1.7407 C 0 0 2.5035 2.1655 0.0219 C 0 0 2.0093 -0.4399 -0.8490 O 0 0 -0.3777 -1.8483 -0.1976 C 0 0 -1.5731 -2.6254 0.0901 C 0 0 -2.3216 -2.5332 1.2041 C 0 0 -2.0229 -1.6781 2.3671 C 0 0 -0.7409 -1.8293 2.7663 O 0 0 -2.8577 -0.9946 2.9381 O 0 0 -0.7291 4.2110 -1.2692 O 0 0 0.7296 0.1320 -3.3501 C 0 0 -1.9472 -3.5851 -1.0079 C 0 0 -0.1823 2.6495 -3.2411 H 0 0 0.3203 3.4085 0.9281 H 0 0 -0.9176 2.1719 0.6847 H 0 0 -1.3144 0.0179 -0.2131 H 0 0 0.2660 0.5468 2.0960 H 0 0 1.5596 1.6808 2.4512 H 0 0 1.9518 0.0866 1.7941 H 0 0 2.6827 2.9940 0.7175 H 0 0 3.3337 1.4608 0.1437 H 0 0 2.5655 2.5749 -0.9909 H 0 0 1.8688 -1.1480 -1.4991 H 0 0 0.5216 -2.4328 -0.3674 H 0 0 -3.2402 -3.1073 1.2929 H 0 0 -0.5399 -1.2962 3.5648 H 0 0 0.3703 0.6241 -4.2607 H 0 0 1.7945 -0.0774 -3.4919 H 0 0 0.1918 -0.8172 -3.2619 H 0 0 -2.1290 -3.0470 -1.9449 H 0 0 -1.1445 -4.3120 -1.1750 H 0 0 -2.8561 -4.1490 -0.7713 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 59 > 3.86847 > 51.11415 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.1414 0.3750 -0.9598 C 0 0 1 0 0 0 0.7575 1.4361 -1.9977 C 0 0 1.5426 1.0631 0.4108 C 0 0 0.2728 2.6426 -1.6612 C 0 0 0.4916 2.1018 0.8556 C 0 0 0.0784 3.0449 -0.2501 C 0 0 0.0596 -0.7080 -0.9761 C 0 0 2.9088 1.8067 0.2688 C 0 0 1.7525 0.0384 1.5507 C 0 0 2.3355 -0.2794 -1.4443 O 0 0 -0.9873 -0.8866 -0.1530 C 0 0 -1.9969 -1.9413 -0.2454 C 0 0 -2.9555 -2.1624 0.6773 C 0 0 -3.1355 -1.4563 1.9680 C 0 0 -4.4056 -1.6632 2.3917 O 0 0 -2.3036 -0.8093 2.5785 O 0 0 -0.4481 4.1288 0.0008 O 0 0 0.9149 1.0862 -3.4579 C 0 0 -1.9808 -2.8159 -1.4784 C 0 0 -0.0054 3.3737 -2.4135 H 0 0 -0.4175 1.6361 1.2422 H 0 0 0.8975 2.7121 1.6729 H 0 0 0.1768 -1.4103 -1.8017 H 0 0 3.1623 2.3417 1.1920 H 0 0 2.9025 2.5437 -0.5400 H 0 0 3.7299 1.1078 0.0733 H 0 0 0.8311 -0.4799 1.8260 H 0 0 2.1116 0.5364 2.4597 H 0 0 2.4958 -0.7191 1.2813 H 0 0 2.5064 -1.0567 -0.8859 H 0 0 -1.1261 -0.1792 0.6490 H 0 0 -3.6861 -2.9490 0.4944 H 0 0 -4.5808 -1.2227 3.2506 H 0 0 0.5558 1.8865 -4.1143 H 0 0 0.3466 0.1849 -3.7069 H 0 0 1.9684 0.9155 -3.7014 H 0 0 -2.8127 -3.5291 -1.4947 H 0 0 -1.0570 -3.4027 -1.5256 H 0 0 -2.0656 -2.2090 -2.3867 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 60 > 4.2961 > 51.54178 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7341 0.6641 -1.2993 C 0 0 1 0 0 0 0.4525 2.1590 -1.4915 C 0 0 1.8728 0.4520 -0.2172 C 0 0 0.6716 3.0709 -0.5302 C 0 0 1.5965 1.2626 1.0666 C 0 0 1.2138 2.6989 0.7959 C 0 0 -0.6113 -0.0471 -1.1340 C 0 0 2.0661 -1.0364 0.1580 C 0 0 3.2537 0.9172 -0.7799 C 0 0 1.2696 0.1693 -2.5472 O 0 0 -1.2341 -0.4542 -0.0153 C 0 0 -2.5370 -1.1143 0.0646 C 0 0 -3.0636 -1.6274 1.1954 C 0 0 -2.4230 -1.6945 2.5303 C 0 0 -3.3932 -1.8777 3.4581 O 0 0 -1.2341 -1.6198 2.7839 O 0 0 1.3139 3.5601 1.6695 O 0 0 -0.1177 2.6065 -2.8158 C 0 0 -3.3589 -1.1907 -1.2020 C 0 0 0.4517 4.1226 -0.6832 H 0 0 0.8021 0.8237 1.6739 H 0 0 2.4955 1.2756 1.6965 H 0 0 -1.1197 -0.2164 -2.0836 H 0 0 1.1967 -1.4589 0.6669 H 0 0 2.9150 -1.1576 0.8419 H 0 0 2.2706 -1.6521 -0.7241 H 0 0 3.5733 0.2988 -1.6261 H 0 0 4.0363 0.8360 -0.0159 H 0 0 3.2394 1.9579 -1.1178 H 0 0 1.3077 -0.8010 -2.5003 H 0 0 -0.7505 -0.2648 0.9298 H 0 0 -4.0610 -2.0630 1.1575 H 0 0 -3.0246 -1.9371 4.3653 H 0 0 -0.3366 3.6800 -2.8284 H 0 0 0.5916 2.4110 -3.6262 H 0 0 -1.0536 2.0835 -3.0348 H 0 0 -2.8561 -1.8089 -1.9537 H 0 0 -3.5283 -0.1908 -1.6167 H 0 0 -4.3462 -1.6352 -1.0322 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 61 > 4.29674 > 51.54242 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.4608 0.4261 -0.7140 C 0 0 1 0 0 0 0.2077 1.1338 -2.0526 C 0 0 0.6095 1.4571 0.4780 C 0 0 0.4947 2.4291 -2.2650 C 0 0 1.5779 2.5846 0.0573 C 0 0 1.1419 3.2556 -1.2220 C 0 0 -0.6417 -0.5970 -0.4314 C 0 0 1.2039 0.8018 1.7474 C 0 0 -0.7460 2.0930 0.8866 C 0 0 1.7183 -0.2453 -0.9094 O 0 0 -0.5013 -1.9275 -0.2986 C 0 0 -1.6093 -2.8588 -0.1403 C 0 0 -2.5714 -2.8076 0.7996 C 0 0 -2.6795 -1.8282 1.8973 C 0 0 -1.4885 -1.6196 2.4972 O 0 0 -3.7373 -1.3376 2.2603 O 0 0 1.3691 4.4445 -1.4386 O 0 0 -0.3241 0.3099 -3.2012 C 0 0 -1.6148 -3.9581 -1.1711 C 0 0 0.3113 2.9084 -3.2208 H 0 0 1.6323 3.3502 0.8412 H 0 0 2.5937 2.2019 -0.1003 H 0 0 -1.6510 -0.1875 -0.3865 H 0 0 1.2397 1.5180 2.5770 H 0 0 2.2295 0.4532 1.5864 H 0 0 0.6072 -0.0516 2.0795 H 0 0 -1.2869 2.5093 0.0311 H 0 0 -0.5955 2.9071 1.6055 H 0 0 -1.4028 1.3630 1.3722 H 0 0 1.9215 -0.7725 -0.1196 H 0 0 0.4776 -2.3896 -0.3885 H 0 0 -3.3873 -3.5261 0.7719 H 0 0 -1.5605 -0.9931 3.2486 H 0 0 -1.3599 0.0073 -3.0182 H 0 0 0.2873 -0.5872 -3.3448 H 0 0 -0.3102 0.8635 -4.1467 H 0 0 -2.4671 -4.6356 -1.0492 H 0 0 -0.7034 -4.5616 -1.0969 H 0 0 -1.6724 -3.5380 -2.1815 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 62 > 4.53336 > 51.77904 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.2801 0.5154 -0.5911 C 0 0 1 0 0 0 -0.7058 1.5405 -1.1643 C 0 0 1.4213 1.2184 0.2521 C 0 0 -0.3925 2.8357 -1.3398 C 0 0 2.0189 2.3777 -0.5750 C 0 0 0.9602 3.3527 -1.0308 C 0 0 -0.4377 -0.5442 0.2464 C 0 0 2.5816 0.2515 0.5922 C 0 0 0.8998 1.7847 1.6006 C 0 0 0.8598 -0.0938 -1.7585 O 0 0 -0.3849 -1.8777 0.0817 C 0 0 -1.0387 -2.8312 0.9642 C 0 0 -2.3632 -2.9248 1.1821 C 0 0 -3.4110 -2.1240 0.5212 C 0 0 -3.2000 -2.0344 -0.8100 O 0 0 -4.3858 -1.6759 1.1042 O 0 0 1.2124 4.5434 -1.2063 O 0 0 -2.0594 1.0545 -1.6181 C 0 0 -0.0800 -3.7555 1.6669 C 0 0 -1.0998 3.5454 -1.7559 H 0 0 2.7539 2.9304 0.0233 H 0 0 2.5337 2.0067 -1.4695 H 0 0 -1.0387 -0.1581 1.0698 H 0 0 3.3378 0.7526 1.2084 H 0 0 3.0944 -0.1072 -0.3061 H 0 0 2.2316 -0.6200 1.1547 H 0 0 0.0199 2.4230 1.4756 H 0 0 1.6711 2.3864 2.0962 H 0 0 0.6310 0.9827 2.2968 H 0 0 1.5027 -0.7662 -1.4817 H 0 0 0.2286 -2.3185 -0.6984 H 0 0 -2.7415 -3.6299 1.9182 H 0 0 -3.9123 -1.5336 -1.2617 H 0 0 -2.6778 0.7764 -0.7594 H 0 0 -1.9542 0.1889 -2.2800 H 0 0 -2.6073 1.8212 -2.1772 H 0 0 0.4824 -4.3528 0.9407 H 0 0 -0.5947 -4.4531 2.3366 H 0 0 0.6322 -3.1841 2.2727 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 63 > 4.62155 > 51.86723 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.3384 0.4775 -0.8852 C 0 0 1 0 0 0 -0.5891 1.6945 -1.0040 C 0 0 1.7846 0.8604 -0.3637 C 0 0 -0.1401 2.9613 -0.9964 C 0 0 2.2784 2.1185 -1.1088 C 0 0 1.3081 3.2645 -0.9599 C 0 0 -0.2373 -0.6801 -0.0689 C 0 0 2.8165 -0.2634 -0.6247 C 0 0 1.8089 1.1544 1.1602 C 0 0 0.4517 0.0141 -2.2485 O 0 0 -1.0055 -0.5913 1.0309 C 0 0 -1.4631 -1.7334 1.8038 C 0 0 -2.2611 -2.7232 1.3626 C 0 0 -2.8722 -2.8018 0.0164 C 0 0 -3.3652 -4.0513 -0.1573 O 0 0 -2.9470 -1.9101 -0.8102 O 0 0 1.6880 4.4312 -0.8850 O 0 0 -2.0569 1.4593 -1.2776 C 0 0 -0.9677 -1.7288 3.2265 C 0 0 -0.8102 3.8090 -1.0943 H 0 0 3.2498 2.4402 -0.7133 H 0 0 2.4074 1.9266 -2.1808 H 0 0 0.0558 -1.6770 -0.3989 H 0 0 3.8033 0.0146 -0.2355 H 0 0 2.9406 -0.4628 -1.6943 H 0 0 2.5273 -1.1998 -0.1365 H 0 0 1.0404 1.8743 1.4583 H 0 0 2.7784 1.5674 1.4635 H 0 0 1.6603 0.2433 1.7495 H 0 0 0.8425 -0.8756 -2.2510 H 0 0 -1.2550 0.3817 1.4457 H 0 0 -2.5180 -3.5363 2.0385 H 0 0 -3.7894 -4.1577 -1.0354 H 0 0 -2.5887 1.1437 -0.3769 H 0 0 -2.1872 0.6956 -2.0512 H 0 0 -2.5541 2.3654 -1.6425 H 0 0 0.1277 -1.7419 3.2526 H 0 0 -1.3191 -2.6002 3.7899 H 0 0 -1.3170 -0.8346 3.7546 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 64 > 4.81078 > 52.05646 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.8977 0.3824 -0.9862 C 0 0 1 0 0 0 -0.1028 1.2444 -1.7681 C 0 0 1.5009 1.1351 0.2703 C 0 0 -0.1945 2.5769 -1.6180 C 0 0 1.9012 2.5681 -0.1400 C 0 0 0.7357 3.3183 -0.7370 C 0 0 0.3671 -0.9982 -0.5903 C 0 0 2.7724 0.4388 0.8125 C 0 0 0.4963 1.2279 1.4498 C 0 0 1.9596 0.1649 -1.9415 O 0 0 -0.8778 -1.2883 -0.1697 C 0 0 -1.3814 -2.6030 0.2215 C 0 0 -2.5973 -2.8064 0.7671 C 0 0 -3.5840 -1.7683 1.1223 C 0 0 -3.0293 -0.8083 1.8950 O 0 0 -4.7663 -1.8288 0.8236 O 0 0 0.5875 4.5270 -0.5690 O 0 0 -0.9304 0.5868 -2.8486 C 0 0 -0.5040 -3.8008 -0.0517 C 0 0 -0.8994 3.1721 -2.1890 H 0 0 2.2577 3.1296 0.7325 H 0 0 2.7101 2.5635 -0.8805 H 0 0 1.1055 -1.7970 -0.6210 H 0 0 3.1574 0.9621 1.6960 H 0 0 3.5791 0.4283 0.0720 H 0 0 2.5714 -0.5957 1.1096 H 0 0 -0.4761 1.6234 1.1399 H 0 0 0.8795 1.8859 2.2389 H 0 0 0.3274 0.2505 1.9143 H 0 0 2.5445 -0.5380 -1.6128 H 0 0 -1.5862 -0.4670 -0.1063 H 0 0 -2.9432 -3.8195 0.9589 H 0 0 -3.6854 -0.1319 2.1673 H 0 0 -1.7602 0.0145 -2.4267 H 0 0 -0.3118 -0.0833 -3.4547 H 0 0 -1.3641 1.3233 -3.5348 H 0 0 -0.9996 -4.7447 0.2022 H 0 0 0.4145 -3.7516 0.5432 H 0 0 -0.2385 -3.8551 -1.1133 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 65 > 5.22451 > 52.47019 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.9419 0.3148 -0.9594 C 0 0 1 0 0 0 -0.0756 1.0255 -1.8622 C 0 0 1.4877 1.2482 0.1982 C 0 0 -0.2237 2.3611 -1.8880 C 0 0 1.8391 2.6320 -0.3882 C 0 0 0.6579 3.2488 -1.0968 C 0 0 0.4583 -1.0244 -0.3963 C 0 0 2.7740 0.6819 0.8464 C 0 0 0.4553 1.4499 1.3395 C 0 0 2.0316 0.0210 -1.8614 O 0 0 -0.7825 -1.3093 0.0395 C 0 0 -1.2428 -2.5827 0.5888 C 0 0 -2.4612 -2.7644 1.1365 C 0 0 -3.4947 -1.7307 1.3384 C 0 0 -2.9945 -0.6581 1.9910 O 0 0 -4.6668 -1.8769 1.0295 O 0 0 0.4588 4.4619 -1.0909 O 0 0 -0.8538 0.1992 -2.8605 C 0 0 -0.3138 -3.7683 0.4862 C 0 0 -0.9401 2.8470 -2.5420 H 0 0 2.1536 3.3161 0.4098 H 0 0 2.6636 2.5663 -1.1084 H 0 0 1.2278 -1.7894 -0.3132 H 0 0 3.1188 1.3302 1.6609 H 0 0 3.5962 0.6104 0.1266 H 0 0 2.6082 -0.3134 1.2715 H 0 0 -0.5250 1.7615 0.9654 H 0 0 0.7955 2.2194 2.0430 H 0 0 0.3151 0.5343 1.9239 H 0 0 2.6377 -0.6073 -1.4347 H 0 0 -1.5234 -0.5165 -0.0141 H 0 0 -2.7717 -3.7578 1.4518 H 0 0 -3.6819 0.0203 2.1627 H 0 0 -1.6690 -0.3477 -2.3803 H 0 0 -0.1966 -0.5173 -3.3641 H 0 0 -1.3019 0.8215 -3.6436 H 0 0 -0.7774 -4.6915 0.8521 H 0 0 0.5896 -3.6053 1.0839 H 0 0 -0.0246 -3.9474 -0.5553 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 66 > 5.22455 > 52.47023 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.8536 0.3355 -0.9337 C 0 0 1 0 0 0 -0.2715 1.0915 -1.6536 C 0 0 1.6169 1.2360 0.1226 C 0 0 -0.3750 2.4315 -1.6451 C 0 0 1.9148 2.6141 -0.5052 C 0 0 0.6543 3.2789 -1.0020 C 0 0 0.4210 -0.9914 -0.3034 C 0 0 2.9721 0.6188 0.5444 C 0 0 0.7961 1.4587 1.4208 C 0 0 1.7686 0.0128 -2.0043 O 0 0 -0.7457 -1.2430 0.3185 C 0 0 -1.1454 -2.5002 0.9477 C 0 0 -2.3653 -2.7167 1.4793 C 0 0 -3.5044 -1.7791 1.4713 C 0 0 -3.7717 -1.3439 0.2203 O 0 0 -4.1659 -1.5100 2.4615 O 0 0 0.4998 4.4974 -0.9512 O 0 0 -1.2283 0.3051 -2.5202 C 0 0 -0.1124 -3.5970 1.0459 C 0 0 -1.1706 2.9495 -2.1704 H 0 0 2.3820 3.2773 0.2334 H 0 0 2.6047 2.5294 -1.3535 H 0 0 1.1688 -1.7808 -0.3471 H 0 0 3.4705 1.2457 1.2935 H 0 0 3.6601 0.5273 -0.3026 H 0 0 2.8440 -0.3750 0.9859 H 0 0 -0.2205 1.8089 1.2167 H 0 0 1.2760 2.2068 2.0633 H 0 0 0.7214 0.5410 2.0138 H 0 0 2.4125 -0.6419 -1.6865 H 0 0 -1.4567 -0.4249 0.3925 H 0 0 -2.5709 -3.6467 2.0043 H 0 0 -4.5499 -0.7472 0.1977 H 0 0 -1.9732 -0.2225 -1.9201 H 0 0 -0.6858 -0.4246 -3.1303 H 0 0 -1.7757 0.9528 -3.2146 H 0 0 0.1905 -3.9342 0.0486 H 0 0 -0.4901 -4.4765 1.5796 H 0 0 0.7733 -3.2496 1.5892 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 67 > 5.23097 > 52.47665 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7524 0.3973 -0.8569 C 0 0 1 0 0 0 -0.3757 1.2308 -1.4800 C 0 0 1.6494 1.2347 0.1449 C 0 0 -0.3943 2.5744 -1.4518 C 0 0 1.9835 2.6002 -0.4918 C 0 0 0.7326 3.3481 -0.8837 C 0 0 0.2885 -0.9094 -0.2071 C 0 0 2.9920 0.5298 0.4549 C 0 0 0.9462 1.4894 1.5048 C 0 0 1.5603 0.0342 -1.9983 O 0 0 -0.8409 -1.0994 0.4998 C 0 0 -1.2672 -2.3394 1.1455 C 0 0 -2.4550 -2.4910 1.7650 C 0 0 -3.5334 -1.4877 1.8504 C 0 0 -3.8680 -1.0235 0.6263 O 0 0 -4.1007 -1.1912 2.8900 O 0 0 0.6592 4.5731 -0.8110 O 0 0 -1.4442 0.5170 -2.2761 C 0 0 -0.2973 -3.4965 1.1557 C 0 0 -1.1941 3.1476 -1.9090 H 0 0 2.5466 3.2233 0.2141 H 0 0 2.5997 2.4847 -1.3917 H 0 0 0.9812 -1.7417 -0.3154 H 0 0 3.5844 1.1146 1.1687 H 0 0 3.6059 0.4081 -0.4438 H 0 0 2.8367 -0.4602 0.8960 H 0 0 -0.0597 1.9033 1.3832 H 0 0 1.5192 2.1983 2.1145 H 0 0 0.8610 0.5700 2.0938 H 0 0 2.1849 -0.6630 -1.7377 H 0 0 -1.4934 -0.2414 0.6359 H 0 0 -2.6766 -3.4144 2.2950 H 0 0 -4.6091 -0.3822 0.6670 H 0 0 -2.1738 0.0311 -1.6241 H 0 0 -0.9978 -0.2388 -2.9307 H 0 0 -1.9997 1.2062 -2.9224 H 0 0 -0.0895 -3.8370 0.1354 H 0 0 -0.6866 -4.3596 1.7076 H 0 0 0.6453 -3.2096 1.6349 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 68 > 5.2311 > 52.47678 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7570 0.4065 -0.8958 C 0 0 1 0 0 0 -0.2774 1.2625 -1.6391 C 0 0 1.4221 1.1719 0.3210 C 0 0 -0.3565 2.5972 -1.5021 C 0 0 1.8078 2.5980 -0.1258 C 0 0 0.6186 3.3459 -0.6775 C 0 0 0.2429 -0.9680 -0.4587 C 0 0 2.7153 0.4767 0.8109 C 0 0 0.4753 1.2835 1.5455 C 0 0 1.7714 0.1747 -1.8984 O 0 0 -0.9823 -1.2524 0.0200 C 0 0 -1.4634 -2.5591 0.4642 C 0 0 -2.7295 -2.7947 0.8632 C 0 0 -3.8411 -1.8247 0.8703 C 0 0 -3.9937 -1.2464 -0.3414 O 0 0 -4.5751 -1.6440 1.8290 O 0 0 0.4847 4.5579 -0.5207 O 0 0 -1.1585 0.5952 -2.6700 C 0 0 -0.4686 -3.6935 0.5194 C 0 0 -1.0860 3.1881 -2.0460 H 0 0 2.2066 3.1690 0.7219 H 0 0 2.5813 2.5807 -0.9030 H 0 0 0.9770 -1.7690 -0.5203 H 0 0 3.1441 1.0091 1.6683 H 0 0 3.4858 0.4534 0.0331 H 0 0 2.5246 -0.5531 1.1302 H 0 0 -0.5084 1.6814 1.2775 H 0 0 0.8991 1.9479 2.3081 H 0 0 0.3235 0.3123 2.0284 H 0 0 2.3708 -0.5247 -1.5892 H 0 0 -1.6816 -0.4267 0.1182 H 0 0 -3.0013 -3.7711 1.2573 H 0 0 -4.7529 -0.6255 -0.3587 H 0 0 -1.9703 0.0337 -2.2016 H 0 0 -0.5729 -0.0867 -3.2953 H 0 0 -1.6204 1.3248 -3.3451 H 0 0 -0.0848 -3.9215 -0.4811 H 0 0 -0.9126 -4.6166 0.9091 H 0 0 0.3724 -3.4419 1.1751 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 69 > 5.23196 > 52.47764 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.4690 0.4139 -0.8394 C 0 0 1 0 0 0 -0.1094 1.3247 -1.9336 C 0 0 0.9252 1.2205 0.4415 C 0 0 0.0952 2.6530 -1.9585 C 0 0 1.7406 2.4561 0.0003 C 0 0 0.9643 3.3201 -0.9632 C 0 0 -0.4197 -0.7744 -0.4685 C 0 0 -0.2684 1.7091 1.3015 C 0 0 1.8407 0.3716 1.3560 C 0 0 1.6635 -0.1460 -1.4330 O 0 0 -1.7563 -0.7663 -0.3241 C 0 0 -2.5742 -1.9454 -0.0878 C 0 0 -2.4767 -2.8076 0.9404 C 0 0 -1.5494 -2.6892 2.0855 C 0 0 -1.4416 -3.9020 2.6777 O 0 0 -0.9794 -1.6820 2.4642 O 0 0 1.0914 4.5428 -0.9840 O 0 0 -0.8418 0.6944 -3.0959 C 0 0 -3.6266 -2.1517 -1.1480 C 0 0 -0.3112 3.2815 -2.7442 H 0 0 2.0047 3.0691 0.8711 H 0 0 2.6765 2.1663 -0.4925 H 0 0 0.1043 -1.7189 -0.3220 H 0 0 -1.0146 2.2496 0.7109 H 0 0 0.0724 2.3857 2.0944 H 0 0 -0.7772 0.8790 1.7993 H 0 0 2.7562 0.0621 0.8403 H 0 0 1.3357 -0.5319 1.7098 H 0 0 2.1463 0.9419 2.2412 H 0 0 1.4018 -0.7802 -2.1222 H 0 0 -2.3094 0.1582 -0.4703 H 0 0 -3.1426 -3.6677 0.9738 H 0 0 -0.8395 -3.8786 3.4518 H 0 0 -0.3038 -0.1835 -3.4670 H 0 0 -0.9359 1.3858 -3.9412 H 0 0 -1.8543 0.3944 -2.8147 H 0 0 -4.2280 -3.0492 -0.9666 H 0 0 -4.3136 -1.2987 -1.1816 H 0 0 -3.1623 -2.2628 -2.1344 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 70 > 5.36626 > 52.61194 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.6330 0.3824 -0.8410 C 0 0 1 0 0 0 0.0577 1.1285 -2.0539 C 0 0 0.9032 1.3420 0.3883 C 0 0 0.1199 2.4645 -2.1878 C 0 0 1.6176 2.6170 -0.1110 C 0 0 0.8284 3.3060 -1.1973 C 0 0 -0.1722 -0.8539 -0.4318 C 0 0 1.8225 0.6879 1.4468 C 0 0 -0.4006 1.7700 1.1110 C 0 0 1.9062 -0.0982 -1.3293 O 0 0 -1.5117 -0.9612 -0.3849 C 0 0 -2.2379 -2.1888 -0.1010 C 0 0 -2.1487 -2.9461 1.0075 C 0 0 -1.3315 -2.6435 2.2019 C 0 0 -1.1887 -3.7806 2.9233 O 0 0 -0.8670 -1.5630 2.5170 O 0 0 0.8214 4.5295 -1.3172 O 0 0 -0.4868 0.3189 -3.2084 C 0 0 -3.1780 -2.5848 -1.2117 C 0 0 -0.2802 2.9735 -3.0584 H 0 0 1.7527 3.3267 0.7148 H 0 0 2.6119 2.3898 -0.5143 H 0 0 0.4160 -1.7315 -0.1641 H 0 0 1.9608 1.3516 2.3085 H 0 0 2.8191 0.4755 1.0454 H 0 0 1.4048 -0.2507 1.8225 H 0 0 -1.1502 2.1677 0.4198 H 0 0 -0.1974 2.5499 1.8548 H 0 0 -0.8570 0.9366 1.6521 H 0 0 2.2658 -0.7423 -0.6968 H 0 0 -2.1314 -0.1092 -0.6537 H 0 0 -2.7373 -3.8592 1.0715 H 0 0 -0.6574 -3.6343 3.7349 H 0 0 -1.4832 -0.0722 -2.9880 H 0 0 0.1789 -0.5189 -3.4406 H 0 0 -0.5714 0.9179 -4.1224 H 0 0 -3.9323 -1.8070 -1.3750 H 0 0 -3.7109 -3.5164 -0.9920 H 0 0 -2.6269 -2.7360 -2.1466 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 71 > 5.40722 > 52.6529 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5814 0.4899 -0.9951 C 0 0 1 0 0 0 -0.1034 1.5864 -1.8244 C 0 0 1.3030 1.0656 0.2902 C 0 0 0.1819 2.8928 -1.6870 C 0 0 2.1158 2.3190 -0.1025 C 0 0 1.2472 3.3571 -0.7699 C 0 0 -0.3278 -0.6941 -0.6543 C 0 0 2.2969 0.0512 0.9040 C 0 0 0.3042 1.4674 1.4067 C 0 0 1.5935 -0.0147 -1.8962 O 0 0 -1.6170 -0.6364 -0.2768 C 0 0 -2.4754 -1.7928 -0.0747 C 0 0 -2.2819 -2.8054 0.7899 C 0 0 -1.1772 -2.9138 1.7664 C 0 0 -1.0946 -4.2008 2.1793 O 0 0 -0.4591 -2.0140 2.1630 O 0 0 1.4491 4.5612 -0.6262 O 0 0 -1.0429 1.1725 -2.9336 C 0 0 -3.6963 -1.7795 -0.9596 C 0 0 -0.3020 3.6528 -2.2914 H 0 0 2.5682 2.7739 0.7876 H 0 0 2.9300 2.0707 -0.7941 H 0 0 0.1303 -1.6793 -0.7415 H 0 0 2.7540 0.4544 1.8155 H 0 0 3.1151 -0.1850 0.2154 H 0 0 1.8043 -0.8873 1.1743 H 0 0 -0.4958 2.1168 1.0377 H 0 0 0.8153 2.0067 2.2133 H 0 0 -0.1643 0.5928 1.8664 H 0 0 1.9586 -0.8389 -1.5333 H 0 0 -2.1111 0.3279 -0.1864 H 0 0 -2.9994 -3.6234 0.8134 H 0 0 -0.3788 -4.3285 2.8379 H 0 0 -1.2241 1.9897 -3.6411 H 0 0 -2.0160 0.8672 -2.5411 H 0 0 -0.6181 0.3440 -3.5101 H 0 0 -4.3112 -0.8958 -0.7557 H 0 0 -4.3290 -2.6608 -0.8069 H 0 0 -3.4058 -1.7645 -2.0161 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 72 > 5.40976 > 52.65544 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.4407 0.4917 -0.9873 C 0 0 1 0 0 0 -0.5233 1.6571 -1.2515 C 0 0 1.8321 0.9719 -0.4056 C 0 0 -0.1171 2.9365 -1.3243 C 0 0 2.3327 2.1851 -1.2179 C 0 0 1.3151 3.2990 -1.2332 C 0 0 -0.1302 -0.6382 -0.1334 C 0 0 2.9119 -0.1326 -0.5141 C 0 0 1.7466 1.3839 1.0877 C 0 0 0.6946 -0.0713 -2.2938 O 0 0 -0.9686 -0.5227 0.9109 C 0 0 -1.4243 -1.6380 1.7246 C 0 0 -2.0673 -2.7349 1.2824 C 0 0 -2.4903 -3.0264 -0.1024 C 0 0 -2.9350 -1.9241 -0.7424 O 0 0 -2.5028 -4.1532 -0.5743 O 0 0 1.6488 4.4821 -1.2445 O 0 0 -1.9694 1.3510 -1.5657 C 0 0 -1.1104 -1.4768 3.1892 C 0 0 -0.8096 3.7480 -1.5227 H 0 0 3.2613 2.5773 -0.7849 H 0 0 2.5453 1.9127 -2.2588 H 0 0 0.2313 -1.6350 -0.3877 H 0 0 3.8729 0.2209 -0.1217 H 0 0 3.0802 -0.4367 -1.5526 H 0 0 2.6372 -1.0250 0.0580 H 0 0 0.9394 2.0984 1.2774 H 0 0 2.6816 1.8518 1.4181 H 0 0 1.5852 0.5175 1.7377 H 0 0 -0.0934 -0.5649 -2.5788 H 0 0 -1.2897 0.4602 1.2453 H 0 0 -2.3016 -3.5327 1.9841 H 0 0 -3.2436 -2.1258 -1.6513 H 0 0 -2.4771 2.2077 -2.0237 H 0 0 -2.5299 1.0940 -0.6637 H 0 0 -2.0471 0.5238 -2.2780 H 0 0 -0.0297 -1.3813 3.3429 H 0 0 -1.4513 -2.3326 3.7821 H 0 0 -1.5990 -0.5831 3.5928 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 73 > 6.28717 > 53.53285 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.3677 0.4217 -0.9677 C 0 0 1 0 0 0 -0.4910 1.6039 -1.4378 C 0 0 1.6962 0.8843 -0.2390 C 0 0 -0.0213 2.8599 -1.5290 C 0 0 2.3531 2.0209 -1.0501 C 0 0 1.4002 3.1719 -1.2596 C 0 0 -0.3789 -0.6071 -0.1180 C 0 0 2.7322 -0.2604 -0.1302 C 0 0 1.4351 1.3994 1.2018 C 0 0 0.7280 -0.2360 -2.2021 O 0 0 -1.3478 -0.3651 0.7824 C 0 0 -1.9744 -1.3840 1.6091 C 0 0 -2.6020 -2.4907 1.1692 C 0 0 -2.8317 -2.8898 -0.2341 C 0 0 -3.1270 -1.8340 -1.0220 O 0 0 -2.8273 -4.0529 -0.6079 O 0 0 1.7867 4.3385 -1.2848 O 0 0 -1.8852 1.3251 -1.9507 C 0 0 -1.8711 -1.1027 3.0855 C 0 0 -0.6401 3.6808 -1.8760 H 0 0 3.2385 2.4019 -0.5261 H 0 0 2.6800 1.6736 -2.0377 H 0 0 -0.0426 -1.6378 -0.2316 H 0 0 3.6334 0.0773 0.3956 H 0 0 3.0525 -0.6156 -1.1153 H 0 0 2.3340 -1.1156 0.4256 H 0 0 0.6418 2.1526 1.2381 H 0 0 2.3385 1.8560 1.6236 H 0 0 1.1533 0.5844 1.8771 H 0 0 1.0908 -1.1147 -2.0006 H 0 0 -1.6585 0.6560 0.9869 H 0 0 -2.9775 -3.2119 1.8921 H 0 0 -3.3081 -2.1047 -1.9473 H 0 0 -2.2742 2.1586 -2.5469 H 0 0 -2.5894 1.1619 -1.1314 H 0 0 -1.8885 0.4446 -2.6013 H 0 0 -2.3384 -1.8878 3.6900 H 0 0 -2.3678 -0.1583 3.3345 H 0 0 -0.8212 -1.0343 3.3917 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 74 > 6.3685 > 53.61418 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1861 0.5875 -0.6931 C 0 0 1 0 0 0 -0.7316 1.7994 -0.4815 C 0 0 1.6887 0.8814 -0.2859 C 0 0 -0.2668 3.0478 -0.3024 C 0 0 2.1094 2.2556 -0.8481 C 0 0 1.1797 3.3501 -0.3849 C 0 0 -0.3047 -0.7026 -0.0354 C 0 0 2.6671 -0.1703 -0.8627 C 0 0 1.8952 0.8986 1.2524 C 0 0 0.1315 0.3774 -2.1210 O 0 0 -0.9424 -0.8195 1.1425 C 0 0 -1.3244 -2.0851 1.7477 C 0 0 -2.1030 -3.0309 1.1898 C 0 0 -2.7724 -2.9761 -0.1257 C 0 0 -3.2504 -1.7444 -0.4031 O 0 0 -2.9346 -3.9577 -0.8347 O 0 0 1.5821 4.4877 -0.1506 O 0 0 -2.2247 1.6068 -0.6145 C 0 0 -0.7567 -2.2823 3.1291 C 0 0 -0.9318 3.8945 -0.1672 H 0 0 3.1249 2.5085 -0.5187 H 0 0 2.1094 2.2587 -1.9448 H 0 0 -0.0589 -1.6209 -0.5688 H 0 0 3.6966 0.0411 -0.5495 H 0 0 2.6618 -0.1747 -1.9577 H 0 0 2.4243 -1.1809 -0.5184 H 0 0 1.1772 1.5484 1.7625 H 0 0 2.8994 1.2574 1.5082 H 0 0 1.8034 -0.1041 1.6834 H 0 0 0.5090 -0.4935 -2.3293 H 0 0 -1.1364 0.0627 1.7469 H 0 0 -2.2663 -3.9664 1.7207 H 0 0 -3.7204 -1.7173 -1.2636 H 0 0 -2.7464 2.5584 -0.7685 H 0 0 -2.6517 1.1491 0.2810 H 0 0 -2.4574 0.9771 -1.4795 H 0 0 -1.0454 -3.2466 3.5614 H 0 0 -1.1119 -1.4993 3.8082 H 0 0 0.3383 -2.2493 3.1035 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 75 > 6.36923 > 53.61491 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 1.0330 0.4916 -1.0315 C 0 0 1 0 0 0 0.6347 1.6434 -1.9652 C 0 0 1.5195 1.0697 0.3615 C 0 0 0.1794 2.8218 -1.5079 C 0 0 0.5085 2.0776 0.9457 C 0 0 0.0428 3.1043 -0.0607 C 0 0 -0.0901 -0.5512 -1.0665 C 0 0 1.7910 -0.0484 1.3955 C 0 0 2.8849 1.8142 0.2000 C 0 0 2.1959 -0.1679 -1.5831 O 0 0 -1.0649 -0.8011 -0.1765 C 0 0 -2.1194 -1.8091 -0.3003 C 0 0 -3.0068 -2.0873 0.6762 C 0 0 -3.0399 -1.4947 2.0271 C 0 0 -1.8410 -1.6068 2.6405 O 0 0 -4.0504 -1.0449 2.5440 O 0 0 -0.4752 4.1606 0.3009 O 0 0 0.7352 1.4229 -3.4545 C 0 0 -2.2466 -2.5409 -1.6150 C 0 0 -0.1146 3.6187 -2.1835 H 0 0 0.9681 2.6211 1.7814 H 0 0 -0.3822 1.5907 1.3483 H 0 0 -0.0836 -1.1533 -1.9753 H 0 0 0.8822 -0.5696 1.7036 H 0 0 2.2355 0.3647 2.3090 H 0 0 2.4881 -0.7959 1.0011 H 0 0 3.1960 2.2718 1.1469 H 0 0 3.6865 1.1285 -0.0972 H 0 0 2.8421 2.6143 -0.5451 H 0 0 1.9478 -0.6335 -2.3994 H 0 0 -1.1112 -0.1990 0.7190 H 0 0 -3.8158 -2.7898 0.4900 H 0 0 -1.8606 -1.2483 3.5534 H 0 0 0.3526 2.2766 -4.0247 H 0 0 1.7786 1.2767 -3.7512 H 0 0 0.1563 0.5458 -3.7594 H 0 0 -2.3889 -1.8354 -2.4410 H 0 0 -1.3534 -3.1443 -1.8107 H 0 0 -3.1030 -3.2247 -1.6285 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 76 > 6.72598 > 53.97166 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.1811 0.4471 -1.2092 C 0 0 1 0 0 0 -0.2787 1.8319 -1.6806 C 0 0 1.6490 0.5271 -0.6192 C 0 0 0.1916 2.9737 -1.1520 C 0 0 1.7806 1.6678 0.4114 C 0 0 1.2041 2.9783 -0.0721 C 0 0 -0.9398 -0.1524 -0.3616 C 0 0 2.1015 -0.7997 0.0354 C 0 0 2.6822 0.7952 -1.7592 C 0 0 0.2622 -0.3970 -2.3787 O 0 0 -1.0585 -0.2480 0.9719 C 0 0 -2.2111 -0.8268 1.6458 C 0 0 -2.6760 -2.0801 1.4853 C 0 0 -2.1034 -3.1472 0.6387 C 0 0 -0.7535 -3.1204 0.6225 O 0 0 -2.7846 -3.9957 0.0829 O 0 0 1.5366 4.0477 0.4385 O 0 0 -1.3217 1.8983 -2.7699 C 0 0 -2.8907 0.1245 2.5956 C 0 0 -0.1575 3.9438 -1.4904 H 0 0 1.2923 1.4293 1.3588 H 0 0 2.8402 1.8392 0.6412 H 0 0 -1.7736 -0.5394 -0.9519 H 0 0 1.5251 -1.0465 0.9297 H 0 0 3.1504 -0.7397 0.3504 H 0 0 2.0199 -1.6419 -0.6597 H 0 0 2.7251 -0.0393 -2.4681 H 0 0 3.6931 0.9168 -1.3517 H 0 0 2.4535 1.7009 -2.3290 H 0 0 0.3842 -1.3158 -2.0852 H 0 0 -0.3079 0.1573 1.6370 H 0 0 -3.5860 -2.3787 2.0015 H 0 0 -0.3779 -3.8486 0.0832 H 0 0 -1.6234 2.9284 -2.9891 H 0 0 -0.9350 1.4691 -3.6996 H 0 0 -2.2244 1.3520 -2.4800 H 0 0 -3.2415 1.0153 2.0627 H 0 0 -2.2000 0.4414 3.3849 H 0 0 -3.7601 -0.3292 3.0838 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 77 > 6.80095 > 54.04663 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5180 0.3886 -0.7563 C 0 0 1 0 0 0 0.0219 1.2415 -1.9323 C 0 0 0.8367 1.2574 0.5273 C 0 0 0.2037 2.5719 -1.9960 C 0 0 1.6699 2.4889 0.1095 C 0 0 0.9704 3.2966 -0.9570 C 0 0 -0.3814 -0.8046 -0.4268 C 0 0 1.6661 0.4720 1.5707 C 0 0 -0.4435 1.7608 1.2438 C 0 0 1.7604 -0.1588 -1.2541 O 0 0 -1.7252 -0.8128 -0.3817 C 0 0 -2.5436 -1.9949 -0.1552 C 0 0 -2.4377 -2.8655 0.8658 C 0 0 -1.5015 -2.7848 2.0026 C 0 0 -1.4507 -1.5379 2.5164 O 0 0 -0.9159 -3.7524 2.4630 O 0 0 1.0806 4.5195 -1.0200 O 0 0 -0.5802 0.5427 -3.1292 C 0 0 -3.5937 -2.2000 -1.2170 C 0 0 -0.1397 3.1581 -2.8419 H 0 0 1.8433 3.1426 0.9734 H 0 0 2.6513 2.1967 -0.2833 H 0 0 0.1387 -1.7385 -0.2151 H 0 0 1.8459 1.0803 2.4652 H 0 0 2.6474 0.1842 1.1790 H 0 0 1.1520 -0.4384 1.8945 H 0 0 -1.1398 2.2548 0.5591 H 0 0 -0.1929 2.4830 2.0302 H 0 0 -0.9819 0.9446 1.7328 H 0 0 2.0632 -0.8582 -0.6512 H 0 0 -2.2770 0.0997 -0.5935 H 0 0 -3.0704 -3.7501 0.8834 H 0 0 -0.8549 -1.4843 3.2938 H 0 0 -1.6064 0.2231 -2.9308 H 0 0 0.0163 -0.3329 -3.4054 H 0 0 -0.6113 1.1948 -4.0095 H 0 0 -4.2859 -1.3511 -1.2445 H 0 0 -4.1895 -3.1025 -1.0417 H 0 0 -3.1286 -2.3012 -2.2039 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 78 > 6.86127 > 54.10695 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5665 0.5204 -0.8992 C 0 0 1 0 0 0 0.2327 1.4294 -2.1020 C 0 0 0.6653 1.3811 0.4326 C 0 0 0.5194 2.7433 -2.1235 C 0 0 1.6412 2.5621 0.1784 C 0 0 1.2179 3.4037 -0.9993 C 0 0 -0.2987 -0.7449 -0.9026 C 0 0 1.2609 0.5805 1.6152 C 0 0 -0.6893 1.9870 0.8892 C 0 0 1.9015 0.0377 -1.1949 O 0 0 -1.1801 -1.2162 -0.0053 C 0 0 -1.9585 -2.4509 -0.1181 C 0 0 -2.7151 -2.9677 0.8718 C 0 0 -2.8467 -2.4546 2.2558 C 0 0 -3.9915 -2.9488 2.7854 O 0 0 -2.0704 -1.7285 2.8506 O 0 0 1.4874 4.6016 -1.0672 O 0 0 -0.3824 0.8204 -3.3396 C 0 0 -1.9435 -3.1668 -1.4496 C 0 0 0.2886 3.3668 -2.9811 H 0 0 1.6870 3.2137 1.0603 H 0 0 2.6609 2.2085 -0.0163 H 0 0 -0.1250 -1.3618 -1.7850 H 0 0 1.3243 1.2062 2.5137 H 0 0 2.2754 0.2293 1.3989 H 0 0 0.6574 -0.2919 1.8764 H 0 0 -1.2792 2.3754 0.0539 H 0 0 -0.5284 2.8188 1.5861 H 0 0 -1.3141 1.2739 1.4289 H 0 0 2.1021 -0.6997 -0.5937 H 0 0 -1.3551 -0.6457 0.8909 H 0 0 -3.2933 -3.8690 0.6737 H 0 0 -4.1274 -2.6456 3.7084 H 0 0 -1.3854 0.4366 -3.1273 H 0 0 0.2430 0.0049 -3.7173 H 0 0 -0.4839 1.5474 -4.1533 H 0 0 -2.6244 -4.0254 -1.4689 H 0 0 -0.9415 -3.5493 -1.6728 H 0 0 -2.2576 -2.4952 -2.2563 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 79 > 7.7772 > 55.02288 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7292 0.4879 -0.9383 C 0 0 1 0 0 0 0.2517 1.3340 -2.1389 C 0 0 0.8617 1.3955 0.3588 C 0 0 0.4441 2.6629 -2.2163 C 0 0 1.7328 2.6312 0.0034 C 0 0 1.1706 3.4046 -1.1627 C 0 0 -0.0462 -0.8315 -0.8452 C 0 0 1.5940 0.6761 1.5166 C 0 0 -0.4965 1.9226 0.8952 C 0 0 2.0700 0.0848 -1.3157 O 0 0 -0.8255 -1.3344 0.1266 C 0 0 -1.5084 -2.6298 0.1111 C 0 0 -2.3531 -3.0600 1.0709 C 0 0 -2.8053 -2.3147 2.2694 C 0 0 -3.2740 -3.2085 3.1734 O 0 0 -2.7896 -1.1089 2.4397 O 0 0 1.3499 4.6153 -1.2815 O 0 0 -0.4019 0.6463 -3.3142 C 0 0 -1.2206 -3.5583 -1.0472 C 0 0 0.1123 3.2419 -3.0720 H 0 0 1.7946 3.3120 0.8619 H 0 0 2.7585 2.3413 -0.2547 H 0 0 0.0985 -1.4572 -1.7265 H 0 0 1.6770 1.3337 2.3904 H 0 0 2.6127 0.3875 1.2368 H 0 0 1.0732 -0.2262 1.8455 H 0 0 -1.1667 2.2490 0.0945 H 0 0 -0.3452 2.7814 1.5608 H 0 0 -1.0337 1.1843 1.4920 H 0 0 2.3614 -0.6186 -0.7107 H 0 0 -0.9595 -0.7565 1.0250 H 0 0 -2.7794 -4.0583 0.9824 H 0 0 -3.5947 -2.7682 3.9893 H 0 0 -1.3595 0.2033 -3.0227 H 0 0 0.2516 -0.1369 -3.7122 H 0 0 -0.6077 1.3388 -4.1383 H 0 0 -1.5538 -3.1144 -1.9918 H 0 0 -1.7359 -4.5206 -0.9489 H 0 0 -0.1492 -3.7777 -1.1129 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 80 > 7.84852 > 55.0942 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 -0.1097 0.7980 -0.5537 C 0 0 1 0 0 0 -0.6570 2.2268 -0.3553 C 0 0 1.4683 0.7807 -0.3828 C 0 0 0.0907 3.3264 -0.5569 C 0 0 2.0716 1.8736 -1.3059 C 0 0 1.4913 3.2374 -1.0252 C 0 0 -0.9419 -0.2304 0.2139 C 0 0 2.0990 -0.5589 -0.8318 C 0 0 1.9432 1.0784 1.0646 C 0 0 -0.3920 0.5133 -1.9472 O 0 0 -0.6123 -1.0910 1.1890 C 0 0 -1.5563 -2.0105 1.8064 C 0 0 -2.2045 -3.0122 1.1837 C 0 0 -2.0251 -3.3971 -0.2351 C 0 0 -3.0360 -4.2280 -0.5839 O 0 0 -1.1259 -3.0523 -0.9816 O 0 0 2.1334 4.2663 -1.2280 O 0 0 -2.1084 2.4163 0.0161 C 0 0 -1.7603 -1.7632 3.2779 C 0 0 -0.3112 4.3257 -0.4249 H 0 0 3.1582 1.9332 -1.1639 H 0 0 1.8947 1.6498 -2.3649 H 0 0 -1.9808 -0.2786 -0.1223 H 0 0 3.1893 -0.5322 -0.7156 H 0 0 1.8957 -0.7714 -1.8867 H 0 0 1.7369 -1.4078 -0.2469 H 0 0 1.3857 1.8960 1.5309 H 0 0 3.0029 1.3618 1.0755 H 0 0 1.8666 0.2121 1.7229 H 0 0 -0.2748 -0.4404 -2.0966 H 0 0 0.3813 -1.1323 1.6101 H 0 0 -2.9045 -3.6238 1.7490 H 0 0 -2.9636 -4.5195 -1.5178 H 0 0 -2.3102 2.0141 1.0140 H 0 0 -2.7585 1.9190 -0.7112 H 0 0 -2.3979 3.4731 0.0323 H 0 0 -0.8155 -1.8706 3.8223 H 0 0 -2.4751 -2.4658 3.7201 H 0 0 -2.1463 -0.7520 3.4481 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 81 > 8.65807 > 55.90375 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5591 0.3561 -0.8600 C 0 0 1 0 0 0 -0.3680 1.3234 -1.6318 C 0 0 1.3939 1.1398 0.2416 C 0 0 -0.1570 2.6499 -1.6963 C 0 0 2.0482 2.3815 -0.4211 C 0 0 1.0270 3.2773 -1.0727 C 0 0 -0.1925 -0.9103 -0.4357 C 0 0 2.5659 0.3053 0.8131 C 0 0 0.5269 1.6453 1.4254 C 0 0 1.4940 -0.0973 -1.8689 O 0 0 -0.3301 -1.5038 0.7606 C 0 0 -1.0568 -2.7487 0.9581 C 0 0 -2.3864 -2.9077 0.8275 C 0 0 -3.3441 -1.8182 0.5347 C 0 0 -4.5058 -2.3699 0.1117 O 0 0 -3.1509 -0.6216 0.6597 O 0 0 1.1871 4.4938 -1.1494 O 0 0 -1.5229 0.7611 -2.4274 C 0 0 -0.1768 -3.9075 1.3442 C 0 0 -0.8151 3.3097 -2.2522 H 0 0 2.5865 2.9736 0.3299 H 0 0 2.7750 2.0926 -1.1899 H 0 0 -0.6579 -1.4393 -1.2706 H 0 0 3.1176 0.8787 1.5680 H 0 0 3.2852 0.0304 0.0341 H 0 0 2.2353 -0.6168 1.2945 H 0 0 -0.4020 2.1181 1.0923 H 0 0 1.0743 2.3886 2.0180 H 0 0 0.2551 0.8522 2.1231 H 0 0 1.9705 -0.8704 -1.5214 H 0 0 0.1485 -1.1278 1.6534 H 0 0 -2.8240 -3.8930 0.9712 H 0 0 -5.1815 -1.6882 -0.0914 H 0 0 -2.2832 0.3357 -1.7664 H 0 0 -1.1719 -0.0129 -3.1179 H 0 0 -2.0201 1.5259 -3.0348 H 0 0 -0.7487 -4.8312 1.4849 H 0 0 0.3458 -3.6988 2.2844 H 0 0 0.5709 -4.0996 0.5666 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 82 > 8.77714 > 56.02282 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.4931 0.3421 -0.8443 C 0 0 1 0 0 0 -0.4827 1.2943 -1.5734 C 0 0 1.4067 1.1491 0.1749 C 0 0 -0.2716 2.6175 -1.6876 C 0 0 2.0173 2.3695 -0.5646 C 0 0 0.9561 3.2540 -1.1658 C 0 0 -0.2305 -0.9096 -0.3359 C 0 0 2.6128 0.3228 0.6840 C 0 0 0.6278 1.6900 1.4034 C 0 0 1.3531 -0.1414 -1.9048 O 0 0 -0.2867 -1.4711 0.8822 C 0 0 -0.9959 -2.7105 1.1616 C 0 0 -2.3305 -2.8760 1.1201 C 0 0 -3.3092 -1.7978 0.8570 C 0 0 -4.4916 -2.3643 0.5193 O 0 0 -3.1144 -0.5977 0.9387 O 0 0 1.1150 4.4672 -1.2855 O 0 0 -1.6933 0.7182 -2.2703 C 0 0 -0.0893 -3.8562 1.5247 C 0 0 -0.9648 3.2665 -2.2128 H 0 0 2.6096 2.9779 0.1307 H 0 0 2.6868 2.0566 -1.3750 H 0 0 -0.7522 -1.4590 -1.1230 H 0 0 3.2198 0.9128 1.3814 H 0 0 3.2732 0.0218 -0.1365 H 0 0 2.3130 -0.5836 1.2131 H 0 0 -0.3208 2.1586 1.1247 H 0 0 1.2185 2.4457 1.9357 H 0 0 0.4039 0.9169 2.1396 H 0 0 1.8489 -0.9091 -1.5727 H 0 0 0.2521 -1.0726 1.7298 H 0 0 -2.7541 -3.8577 1.3196 H 0 0 -5.1815 -1.6906 0.3393 H 0 0 -2.4063 0.3147 -1.5460 H 0 0 -1.3953 -0.0756 -2.9631 H 0 0 -2.2293 1.4697 -2.8609 H 0 0 -0.6478 -4.7766 1.7274 H 0 0 0.4906 -3.6195 2.4238 H 0 0 0.6086 -4.0691 0.7073 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 83 > 8.77776 > 56.02344 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7235 0.4216 -0.8763 C 0 0 1 0 0 0 0.3771 1.2307 -2.1448 C 0 0 0.7367 1.3706 0.3975 C 0 0 0.5955 2.5539 -2.2463 C 0 0 1.6562 2.5842 0.0917 C 0 0 1.2262 3.3228 -1.1511 C 0 0 -0.0716 -0.8873 -0.8179 C 0 0 1.3374 0.6816 1.6459 C 0 0 -0.6611 1.9297 0.7773 C 0 0 2.0908 -0.0043 -1.1047 O 0 0 -0.9575 -1.3446 0.0818 C 0 0 -1.6623 -2.6275 0.0320 C 0 0 -2.4371 -3.0949 1.0319 C 0 0 -2.6580 -2.4581 2.3447 C 0 0 -1.4864 -2.1584 2.9480 O 0 0 -3.7608 -2.3090 2.8467 O 0 0 1.4368 4.5260 -1.2926 O 0 0 -0.1702 0.5099 -3.3539 C 0 0 -1.5557 -3.4432 -1.2345 C 0 0 0.3570 3.1071 -3.1489 H 0 0 1.6400 3.2935 0.9289 H 0 0 2.6987 2.2749 -0.0505 H 0 0 0.1650 -1.5526 -1.6492 H 0 0 1.3402 1.3662 2.5027 H 0 0 2.3751 0.3730 1.4807 H 0 0 0.7727 -0.2038 1.9473 H 0 0 -1.2472 2.2267 -0.0974 H 0 0 -0.5654 2.8147 1.4185 H 0 0 -1.2613 1.2210 1.3500 H 0 0 2.3126 -0.6898 -0.4517 H 0 0 -1.1998 -0.7281 0.9330 H 0 0 -2.9992 -4.0161 0.8965 H 0 0 -1.6212 -1.7676 3.8375 H 0 0 -1.1573 0.0872 -3.1413 H 0 0 0.5074 -0.2934 -3.6610 H 0 0 -0.2868 1.1759 -4.2163 H 0 0 -1.8764 -2.8576 -2.1031 H 0 0 -2.1851 -4.3400 -1.2049 H 0 0 -0.5258 -3.7811 -1.3922 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 84 > 9.25803 > 56.50371 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.3744 0.6019 -1.0308 C 0 0 1 0 0 0 -0.0884 1.7621 -1.9385 C 0 0 0.9361 1.1669 0.3436 C 0 0 0.3992 3.0108 -1.8294 C 0 0 2.0023 2.2507 0.0265 C 0 0 1.4523 3.3499 -0.8474 C 0 0 -0.6616 -0.5272 -1.0010 C 0 0 1.6611 0.0850 1.1792 C 0 0 -0.1466 1.8275 1.2389 C 0 0 1.4983 0.0327 -1.7488 O 0 0 -1.3614 -1.0597 0.0139 C 0 0 -2.3357 -2.1491 -0.0807 C 0 0 -2.9032 -2.7403 0.9903 C 0 0 -2.6082 -2.4596 2.4087 C 0 0 -1.2816 -2.5284 2.6570 O 0 0 -3.4691 -2.2780 3.2552 O 0 0 1.8950 4.4961 -0.7988 O 0 0 -1.0813 1.4854 -3.0423 C 0 0 -2.7674 -2.5931 -1.4582 C 0 0 0.0724 3.8134 -2.4825 H 0 0 2.3667 2.7080 0.9551 H 0 0 2.8720 1.8232 -0.4871 H 0 0 -0.8142 -0.9747 -1.9838 H 0 0 2.0449 0.5103 2.1144 H 0 0 2.5193 -0.3353 0.6441 H 0 0 1.0035 -0.7435 1.4522 H 0 0 -0.8421 2.4497 0.6681 H 0 0 0.3158 2.4714 1.9973 H 0 0 -0.7388 1.1011 1.7973 H 0 0 1.7143 -0.8274 -1.3499 H 0 0 -1.2191 -0.6654 1.0077 H 0 0 -3.6821 -3.4859 0.8483 H 0 0 -1.0772 -2.3788 3.6046 H 0 0 -2.0507 1.1894 -2.6289 H 0 0 -0.7123 0.6917 -3.7001 H 0 0 -1.2574 2.3649 -3.6719 H 0 0 -3.5622 -3.3467 -1.4212 H 0 0 -1.9282 -3.0403 -2.0019 H 0 0 -3.1570 -1.7476 -2.0359 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 85 > 9.25909 > 56.50477 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.2232 0.6631 -1.1120 C 0 0 1 0 0 0 -0.2307 2.0292 -1.6707 C 0 0 1.1896 0.8690 0.1319 C 0 0 0.4817 3.1575 -1.5028 C 0 0 2.3229 1.8448 -0.2869 C 0 0 1.7824 3.1566 -0.7981 C 0 0 -0.9589 -0.3036 -0.9811 C 0 0 1.8910 -0.4409 0.5636 C 0 0 0.4879 1.4771 1.3761 C 0 0 1.0221 0.1029 -2.1846 O 0 0 -1.4770 -0.9287 0.0886 C 0 0 -2.6228 -1.8410 0.0905 C 0 0 -3.0094 -2.5546 1.1674 C 0 0 -2.3343 -2.6037 2.4787 C 0 0 -1.0205 -2.8897 2.3440 O 0 0 -2.9184 -2.4870 3.5445 O 0 0 2.4192 4.2031 -0.6909 O 0 0 -1.4917 2.1068 -2.4982 C 0 0 -3.4477 -1.9413 -1.1706 C 0 0 0.1551 4.1083 -1.9111 H 0 0 2.9752 2.0590 0.5692 H 0 0 2.9534 1.4163 -1.0753 H 0 0 -1.4207 -0.5252 -1.9440 H 0 0 2.5572 -0.2608 1.4160 H 0 0 2.5073 -0.8566 -0.2406 H 0 0 1.1827 -1.2137 0.8708 H 0 0 -0.2064 2.2816 1.1163 H 0 0 1.2248 1.8977 2.0715 H 0 0 -0.0681 0.7382 1.9549 H 0 0 1.1725 -0.8392 -1.9965 H 0 0 -1.0320 -0.7596 1.0566 H 0 0 -3.9193 -3.1489 1.1254 H 0 0 -0.5693 -2.9601 3.2122 H 0 0 -2.3706 1.8647 -1.8922 H 0 0 -1.4371 1.4161 -3.3461 H 0 0 -1.6551 3.1080 -2.9126 H 0 0 -4.3316 -2.5758 -1.0391 H 0 0 -2.8593 -2.3777 -1.9849 H 0 0 -3.8081 -0.9539 -1.4799 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 86 > 9.2595 > 56.50518 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7971 0.4199 -0.9481 C 0 0 1 0 0 0 0.3554 1.3312 -2.1141 C 0 0 1.0030 1.2761 0.3742 C 0 0 0.6276 2.6477 -2.1535 C 0 0 1.9427 2.4675 0.0435 C 0 0 1.4131 3.3101 -1.0895 C 0 0 -0.0569 -0.8515 -0.8827 C 0 0 1.7062 0.4768 1.4972 C 0 0 -0.3129 1.8668 0.9486 C 0 0 2.1050 -0.0521 -1.3591 O 0 0 -0.8509 -1.3355 0.0862 C 0 0 -1.6148 -2.5846 0.0419 C 0 0 -2.4751 -2.9698 1.0062 C 0 0 -2.8415 -2.2037 2.2128 C 0 0 -3.2582 -0.9583 1.8938 O 0 0 -2.8470 -2.6761 3.3385 O 0 0 1.6653 4.5106 -1.1742 O 0 0 -0.3555 0.7221 -3.2994 C 0 0 -1.3893 -3.5114 -1.1289 C 0 0 0.3198 3.2725 -2.9856 H 0 0 2.0574 3.1159 0.9215 H 0 0 2.9453 2.1244 -0.2391 H 0 0 0.0337 -1.4572 -1.7850 H 0 0 1.8424 1.1000 2.3893 H 0 0 2.7010 0.1354 1.1918 H 0 0 1.1355 -0.4018 1.8066 H 0 0 -0.9726 2.2602 0.1697 H 0 0 -0.0999 2.6920 1.6394 H 0 0 -0.8866 1.1432 1.5295 H 0 0 2.3606 -0.7915 -0.7816 H 0 0 -0.9394 -0.7839 1.0090 H 0 0 -2.9503 -3.9465 0.9508 H 0 0 -3.5386 -0.4514 2.6854 H 0 0 -1.3347 0.3299 -3.0067 H 0 0 0.2426 -0.0871 -3.7312 H 0 0 -0.5291 1.4513 -4.0988 H 0 0 -1.7005 -3.0355 -2.0652 H 0 0 -1.9615 -4.4417 -1.0384 H 0 0 -0.3332 -3.7930 -1.2048 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 87 > 9.31101 > 56.55669 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.7331 0.3453 -0.9016 C 0 0 1 0 0 0 0.2089 1.1478 -2.1057 C 0 0 0.8788 1.2807 0.3736 C 0 0 0.3752 2.4776 -2.2167 C 0 0 1.7266 2.5170 -0.0297 C 0 0 1.1205 3.2541 -1.1996 C 0 0 -0.0019 -0.9893 -0.7538 C 0 0 1.6342 0.5767 1.5249 C 0 0 -0.4686 1.8046 0.9387 C 0 0 2.0770 -0.0315 -1.3007 O 0 0 -0.9346 -1.3793 0.1296 C 0 0 -1.5871 -2.6890 0.1844 C 0 0 -2.4497 -3.0554 1.1539 C 0 0 -2.8378 -2.2565 2.3320 C 0 0 -1.7526 -1.8211 3.0097 O 0 0 -3.9947 -2.0915 2.6851 O 0 0 1.2789 4.4643 -1.3519 O 0 0 -0.4647 0.4134 -3.2395 C 0 0 -1.3121 -3.6633 -0.9360 C 0 0 0.0085 3.0314 -3.0750 H 0 0 1.8029 3.2174 0.8116 H 0 0 2.7493 2.2351 -0.3080 H 0 0 0.3048 -1.7195 -1.5038 H 0 0 1.7219 1.2386 2.3946 H 0 0 2.6516 0.2939 1.2351 H 0 0 1.1176 -0.3282 1.8578 H 0 0 -1.2169 1.9687 0.1577 H 0 0 -0.3333 2.7578 1.4645 H 0 0 -0.8982 1.1283 1.6821 H 0 0 2.4011 -0.7140 -0.6885 H 0 0 -1.2725 -0.6708 0.8686 H 0 0 -2.9616 -4.0129 1.0903 H 0 0 -2.0016 -1.3176 3.8137 H 0 0 -1.4110 -0.0271 -2.9095 H 0 0 0.1858 -0.3793 -3.6235 H 0 0 -0.6949 1.0760 -4.0816 H 0 0 -1.5742 -3.2254 -1.9054 H 0 0 -1.8934 -4.5868 -0.8356 H 0 0 -0.2553 -3.9512 -0.9477 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 88 > 9.40958 > 56.65526 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.3942 0.3085 -0.8471 C 0 0 1 0 0 0 -0.5956 1.2865 -1.5199 C 0 0 1.3120 1.0755 0.1982 C 0 0 -0.3836 2.6128 -1.5886 C 0 0 1.9177 2.3240 -0.4976 C 0 0 0.8534 3.2285 -1.0633 C 0 0 -0.3141 -0.9717 -0.3928 C 0 0 2.5200 0.2297 0.6688 C 0 0 0.5405 1.5681 1.4515 C 0 0 1.2469 -0.1183 -1.9377 O 0 0 -0.3797 -1.5744 0.8050 C 0 0 -1.0782 -2.8302 1.0395 C 0 0 -2.3969 -3.0400 0.8696 C 0 0 -3.4053 -2.0389 0.4675 C 0 0 -3.1869 -0.8386 1.0474 O 0 0 -4.3622 -2.3006 -0.2452 O 0 0 1.0160 4.4441 -1.1501 O 0 0 -1.8243 0.7379 -2.2063 C 0 0 -0.1785 -3.9423 1.5095 C 0 0 -1.0859 3.2821 -2.0747 H 0 0 2.5108 2.9073 0.2182 H 0 0 2.5858 2.0429 -1.3207 H 0 0 -0.8168 -1.4993 -1.2069 H 0 0 3.1322 0.7930 1.3834 H 0 0 3.1746 -0.0424 -0.1662 H 0 0 2.2208 -0.6947 1.1667 H 0 0 -0.4133 2.0405 1.1980 H 0 0 1.1313 2.3082 2.0052 H 0 0 0.3280 0.7684 2.1620 H 0 0 1.7552 -0.8940 -1.6452 H 0 0 0.1391 -1.1920 1.6723 H 0 0 -2.8029 -4.0388 1.0125 H 0 0 -3.8742 -0.1826 0.8037 H 0 0 -2.5175 0.3065 -1.4787 H 0 0 -1.5459 -0.0280 -2.9376 H 0 0 -2.3756 1.5121 -2.7520 H 0 0 0.6044 -4.1430 0.7698 H 0 0 -0.7266 -4.8773 1.6692 H 0 0 0.3001 -3.6766 2.4586 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 89 > 10.12325 > 57.36893 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 0.5055 0.3230 -0.9121 C 0 0 1 0 0 0 -0.5013 1.2517 -1.6282 C 0 0 1.4587 1.1634 0.0411 C 0 0 -0.2871 2.5674 -1.8062 C 0 0 2.0464 2.3504 -0.7684 C 0 0 0.9678 3.2149 -1.3685 C 0 0 -0.1931 -0.9130 -0.3368 C 0 0 2.6781 0.3496 0.5379 C 0 0 0.7289 1.7565 1.2758 C 0 0 1.3217 -0.1931 -1.9919 O 0 0 -0.2213 -1.4206 0.9056 C 0 0 -0.9183 -2.6488 1.2595 C 0 0 -2.2441 -2.8579 1.1572 C 0 0 -3.2627 -1.8810 0.7220 C 0 0 -3.0068 -0.6389 1.1871 O 0 0 -4.2555 -2.1897 0.0806 O 0 0 1.1315 4.4193 -1.5535 O 0 0 -1.7526 0.6586 -2.2319 C 0 0 -0.0078 -3.7318 1.7745 C 0 0 -1.0020 3.2010 -2.3208 H 0 0 2.6644 2.9838 -0.1194 H 0 0 2.6866 2.0021 -1.5881 H 0 0 -0.7253 -1.4985 -1.0902 H 0 0 3.3141 0.9627 1.1879 H 0 0 3.3055 0.0107 -0.2935 H 0 0 2.3918 -0.5322 1.1144 H 0 0 -0.2304 2.2141 1.0163 H 0 0 1.3400 2.5332 1.7519 H 0 0 0.5355 1.0155 2.0524 H 0 0 1.8364 -0.9464 -1.6557 H 0 0 0.3280 -0.9765 1.7233 H 0 0 -2.6501 -3.8397 1.3901 H 0 0 -3.6997 0.0026 0.9216 H 0 0 -2.4248 0.2896 -1.4520 H 0 0 -1.4996 -0.1637 -2.9090 H 0 0 -2.3174 1.3912 -2.8196 H 0 0 -0.5554 -4.6464 2.0270 H 0 0 0.5124 -3.4005 2.6800 H 0 0 0.7418 -3.9956 1.0201 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 90 > 10.12355 > 57.36923 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 -0.2285 0.7847 -0.5060 C 0 0 1 0 0 0 -0.7436 2.2297 -0.3423 C 0 0 1.3409 0.7267 -0.2744 C 0 0 0.0410 3.3065 -0.5264 C 0 0 2.0083 1.7925 -1.1851 C 0 0 1.4553 3.1745 -0.9406 C 0 0 -1.1177 -0.2126 0.2384 C 0 0 1.9513 -0.6345 -0.6849 C 0 0 1.7689 1.0280 1.1868 C 0 0 -0.4648 0.4930 -1.9066 O 0 0 -0.8508 -1.0666 1.2383 C 0 0 -1.8400 -1.9577 1.8274 C 0 0 -2.5376 -2.9070 1.1755 C 0 0 -2.4247 -3.2838 -0.2489 C 0 0 -1.1558 -3.2017 -0.7035 O 0 0 -3.3694 -3.6919 -0.9077 O 0 0 2.1324 4.1835 -1.1294 O 0 0 -2.2020 2.4621 -0.0269 C 0 0 -2.0432 -1.7365 3.3033 C 0 0 -0.3381 4.3176 -0.4193 H 0 0 3.0899 1.8243 -1.0027 H 0 0 1.8655 1.5616 -2.2478 H 0 0 -2.1423 -0.2389 -0.1410 H 0 0 3.0369 -0.6353 -0.5287 H 0 0 1.7811 -0.8545 -1.7440 H 0 0 1.5451 -1.4660 -0.1039 H 0 0 1.2147 1.8637 1.6241 H 0 0 2.8342 1.2858 1.2348 H 0 0 1.6468 0.1707 1.8499 H 0 0 -0.3681 -0.4650 -2.0424 H 0 0 0.1243 -1.1262 1.6988 H 0 0 -3.2960 -3.4717 1.7139 H 0 0 -1.0826 -3.4806 -1.6410 H 0 0 -2.4516 2.0754 0.9663 H 0 0 -2.8380 1.9753 -0.7734 H 0 0 -2.4628 3.5264 -0.0308 H 0 0 -1.1093 -1.9042 3.8511 H 0 0 -2.7954 -2.4133 3.7232 H 0 0 -2.3798 -0.7117 3.4958 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 91 > 10.24451 > 57.49019 > BEST > 92 > MMFF $$$$ APBD2 SciTegic09011323123D 39 39 0 0 1 0 999 V2000 -0.1455 0.8022 -0.6446 C 0 0 1 0 0 0 -0.6643 2.2543 -0.5907 C 0 0 1.4186 0.7629 -0.3765 C 0 0 0.1238 3.3173 -0.8312 C 0 0 2.1050 1.7653 -1.3433 C 0 0 1.5465 3.1598 -1.2057 C 0 0 -1.0499 -0.1436 0.1472 C 0 0 2.0381 -0.6220 -0.6806 C 0 0 1.8154 1.1635 1.0695 C 0 0 -0.3522 0.4154 -2.0267 O 0 0 -0.8034 -0.9280 1.2076 C 0 0 -1.8043 -1.7794 1.8345 C 0 0 -2.4881 -2.7710 1.2331 C 0 0 -2.3457 -3.2412 -0.1606 C 0 0 -1.0672 -3.1894 -0.5924 O 0 0 -3.2767 -3.6921 -0.8108 O 0 0 2.2271 4.1546 -1.4491 O 0 0 -2.1291 2.5054 -0.3233 C 0 0 -2.0374 -1.4610 3.2880 C 0 0 -0.2576 4.3327 -0.8014 H 0 0 3.1825 1.8114 -1.1403 H 0 0 1.9850 1.4621 -2.3905 H 0 0 -2.0664 -0.1969 -0.2505 H 0 0 3.1200 -0.6104 -0.5009 H 0 0 1.8914 -0.9132 -1.7260 H 0 0 1.6196 -1.4131 -0.0539 H 0 0 1.2514 2.0257 1.4374 H 0 0 2.8792 1.4263 1.1224 H 0 0 1.6800 0.3528 1.7866 H 0 0 -0.2507 -0.5493 -2.0950 H 0 0 0.1620 -0.9552 1.6909 H 0 0 -3.2572 -3.3001 1.7920 H 0 0 -0.9745 -3.5300 -1.5076 H 0 0 -2.4001 2.1867 0.6883 H 0 0 -2.7490 1.9683 -1.0485 H 0 0 -2.3897 3.5667 -0.4050 H 0 0 -1.1160 -1.5953 3.8654 H 0 0 -2.8014 -2.1064 3.7353 H 0 0 -2.3735 -0.4249 3.4059 H 0 0 2 1 1 0 3 1 1 0 4 2 2 0 5 3 1 0 6 4 1 0 6 5 1 0 1 7 1 0 3 8 1 0 3 9 1 0 1 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 6 17 2 0 2 18 1 0 12 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 11 31 1 0 13 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 19 37 1 0 19 38 1 0 19 39 1 0 M END > APBD2 > 4 > 92 > 10.24451 > 57.49019 > BEST > 92 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.6941 1.8775 0.9026 C 0 0 -1.2733 0.6019 0.5276 C 0 0 -0.8778 3.0028 0.6569 C 0 0 -0.0559 0.5076 -0.1191 C 0 0 0.3903 2.8647 0.0718 C 0 0 0.7826 1.5881 -0.2850 C 0 0 -2.0049 -0.6605 0.8960 C 0 0 -1.3370 -1.9784 0.3736 C 0 0 2 0 0 0 0.5822 -0.7456 -0.6212 C 0 0 3 0 0 0 0.2233 -1.8909 0.3384 C 0 0 1 0 0 0 0.0599 -1.0785 -2.0328 C 0 0 -1.4310 -1.4545 -2.0413 C 0 0 -1.7723 -2.4052 -0.9784 N 0 0 2.0139 1.2169 -0.7623 O 0 0 2.0445 -0.2456 -0.6274 C 0 0 1 0 0 0 2.8705 -0.6703 0.6145 C 0 0 2 0 0 0 2.0791 -1.1356 1.8064 C 0 0 0.8740 -1.7123 1.6869 C 0 0 1.2886 3.8655 -0.1588 O 0 0 0.8851 5.1805 0.2046 C 0 0 -3.1780 -2.7918 -1.0405 C 0 0 3.7705 0.3636 1.0032 O 0 0 2.5741 -0.6112 -1.5166 H 0 0 0.6110 -2.8420 -0.0572 H 0 0 -2.6448 2.0131 1.4119 H 0 0 -1.2544 3.9718 0.9726 H 0 0 -3.0497 -0.5856 0.5793 H 0 0 -2.0191 -0.7145 1.9931 H 0 0 -1.6114 -2.7841 1.0685 H 0 0 0.2174 -0.2408 -2.7244 H 0 0 0.6368 -1.9243 -2.4308 H 0 0 -2.0439 -0.5475 -1.9686 H 0 0 -1.6570 -1.8994 -3.0186 H 0 0 3.4984 -1.5221 0.3237 H 0 0 2.5364 -1.0675 2.7893 H 0 0 0.3739 -2.0982 2.5697 H 0 0 0.7138 5.2567 1.2834 H 0 0 1.7015 5.8627 -0.0514 H 0 0 0.0007 5.4930 -0.3605 H 0 0 -3.8596 -1.9413 -0.9400 H 0 0 -3.3931 -3.2801 -1.9978 H 0 0 -3.4170 -3.5225 -0.2601 H 0 0 3.2419 1.1535 1.2091 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 5 > 1 > 0 > 85.6397 > BEST > 6 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.6231 2.0591 1.0503 C 0 0 -1.3068 0.7647 0.6391 C 0 0 -0.7435 3.1310 0.7843 C 0 0 -0.1271 0.5998 -0.0611 C 0 0 0.4856 2.9182 0.1409 C 0 0 0.7747 1.6243 -0.2501 C 0 0 -2.1072 -0.4518 1.0187 C 0 0 -1.5539 -1.8021 0.4471 C 0 0 2 0 0 0 0.4028 -0.6848 -0.6079 C 0 0 3 0 0 0 0.0059 -1.8205 0.3473 C 0 0 1 0 0 0 -0.1981 -0.9557 -2.0014 C 0 0 -1.7106 -1.2282 -1.9531 C 0 0 -2.0730 -2.1729 -0.8918 N 0 0 1.9540 1.1791 -0.7907 O 0 0 1.8940 -0.2838 -0.6667 C 0 0 1 0 0 0 2.7406 -0.7744 0.5372 C 0 0 2 0 0 0 1.9641 -1.2133 1.7502 C 0 0 0.7211 -1.7106 1.6695 C 0 0 1.4379 3.8605 -0.1172 O 0 0 1.1434 5.1923 0.2871 C 0 0 -3.5035 -2.4610 -0.9003 C 0 0 3.6980 0.2190 0.8959 O 0 0 2.3619 -0.6751 -1.5793 H 0 0 0.3112 -2.7883 -0.0788 H 0 0 -2.5396 2.2499 1.6029 H 0 0 -1.0394 4.1177 1.1298 H 0 0 -2.0790 -0.5252 2.1144 H 0 0 -3.1568 -0.3003 0.7485 H 0 0 -1.8543 -2.6003 1.1401 H 0 0 -0.0112 -0.1185 -2.6864 H 0 0 0.3022 -1.8318 -2.4358 H 0 0 -2.2555 -0.2828 -1.8400 H 0 0 -2.0068 -1.6381 -2.9269 H 0 0 3.3128 -1.6514 0.2070 H 0 0 2.4600 -1.1955 2.7165 H 0 0 0.2329 -2.0815 2.5654 H 0 0 1.9928 5.8222 0.0055 H 0 0 0.2582 5.5760 -0.2310 H 0 0 1.0265 5.2579 1.3739 H 0 0 -3.7911 -2.9161 -1.8549 H 0 0 -4.1197 -1.5677 -0.7581 H 0 0 -3.7602 -3.1875 -0.1216 H 0 0 4.2581 -0.1459 1.6022 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 5 > 2 > 0.297190000000001 > 85.93689 > BEST > 6 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 0 0 999 V2000 -1.7452 1.9574 1.2200 C 0 0 -1.3606 0.7010 0.7594 C 0 0 -0.8984 3.0670 1.0347 C 0 0 -0.1467 0.6168 0.0995 C 0 0 0.3635 2.9411 0.4248 C 0 0 0.7285 1.6816 -0.0121 C 0 0 -2.1308 -0.5595 1.0481 C 0 0 -1.5145 -1.8590 0.4293 C 0 0 2 0 0 0 0.4413 -0.6261 -0.4879 C 0 0 1 0 0 0 0.0465 -1.8226 0.3915 C 0 0 1 0 0 0 -0.0971 -0.8424 -1.9164 C 0 0 -1.6005 -1.1630 -1.9419 C 0 0 -1.9710 -2.1735 -0.9462 N 0 0 1.9354 1.2814 -0.5244 O 0 0 1.9181 -0.1833 -0.4688 C 0 0 1 0 0 0 2.7312 -0.7030 0.7454 C 0 0 2 0 0 0 1.9276 -1.2309 1.9022 C 0 0 0.7057 -1.7611 1.7460 C 0 0 1.0887 4.0951 0.3708 O 0 0 2.3336 4.0614 -0.3130 C 0 0 -3.3902 -2.5037 -1.0254 C 0 0 3.6480 0.2867 1.2039 O 0 0 2.4336 -0.5192 -1.3778 H 0 0 0.4004 -2.7563 -0.0714 H 0 0 -2.6875 2.0875 1.7453 H 0 0 -1.2242 4.0368 1.4067 H 0 0 -3.1756 -0.4284 0.7497 H 0 0 -2.1370 -0.6885 2.1391 H 0 0 -1.8145 -2.7019 1.0673 H 0 0 0.4473 -1.6791 -2.3747 H 0 0 0.0884 0.0345 -2.5502 H 0 0 -2.1800 -0.2422 -1.8015 H 0 0 -1.8463 -1.5295 -2.9466 H 0 0 3.3451 -1.5451 0.4013 H 0 0 2.3881 -1.2479 2.8859 H 0 0 0.1962 -2.1949 2.6008 H 0 0 2.7295 5.0815 -0.3327 H 0 0 3.0577 3.4387 0.2216 H 0 0 2.2107 3.7362 -1.3512 H 0 0 -3.6525 -3.2777 -0.2959 H 0 0 -3.6271 -2.9161 -2.0128 H 0 0 -4.0396 -1.6381 -0.8615 H 0 0 3.1321 1.0671 1.4696 H 0 0 1 25 1 0 2 1 2 0 3 1 1 0 3 26 1 0 4 2 1 0 5 3 2 0 5 19 1 0 6 4 2 0 6 5 1 0 6 14 1 0 7 2 1 0 7 27 1 0 7 28 1 0 8 7 1 0 8 13 1 0 8 29 1 0 9 4 1 0 9 11 1 0 10 8 1 0 10 9 1 0 10 24 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 21 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 22 1 0 16 34 1 0 17 18 2 0 17 35 1 0 18 10 1 0 18 36 1 0 19 20 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 5 > 3 > 0.960599999999999 > 86.6003 > BEST > 6 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 2.3155 -2.3872 0.3903 C 0 0 1.6707 -1.1537 0.2968 C 0 0 1.7301 -3.5469 -0.1624 C 0 0 0.4659 -1.1220 -0.3822 C 0 0 0.4684 -3.5008 -0.7741 C 0 0 -0.1513 -2.2670 -0.8430 C 0 0 2.1419 0.0865 1.0077 C 0 0 1.3170 1.3536 0.6272 C 0 0 2 0 0 0 -0.4009 0.0783 -0.6278 C 0 0 3 0 0 0 -0.2206 1.0521 0.5420 C 0 0 1 0 0 0 0.0289 0.7610 -1.9506 C 0 0 0.8869 2.0181 -1.7215 C 0 0 1.8787 1.8289 -0.6640 N 0 0 -1.4274 -2.0185 -1.2854 O 0 0 -1.7379 -0.6860 -0.7527 C 0 0 1 0 0 0 -2.5589 -0.7847 0.5635 C 0 0 2 0 0 0 -1.8734 -0.3080 1.8159 C 0 0 -0.8273 0.5300 1.8167 C 0 0 -0.2228 -4.5601 -1.2855 O 0 0 0.4150 -5.8299 -1.2176 C 0 0 2.7021 3.0228 -0.4896 C 0 0 -3.0293 -2.1186 0.7498 O 0 0 -2.3839 -0.2085 -1.5002 H 0 0 -0.7504 1.9928 0.3351 H 0 0 3.2645 -2.4707 0.9140 H 0 0 2.2766 -4.4802 -0.0590 H 0 0 3.2109 0.2443 0.8170 H 0 0 2.0356 -0.0855 2.0867 H 0 0 1.4713 2.1098 1.4092 H 0 0 -0.8566 1.0788 -2.5153 H 0 0 0.5753 0.0647 -2.6006 H 0 0 0.2344 2.8712 -1.4925 H 0 0 1.3879 2.2603 -2.6671 H 0 0 -3.4519 -0.1574 0.4440 H 0 0 -2.2938 -0.6119 2.7711 H 0 0 -0.4297 0.8828 2.7638 H 0 0 -0.2546 -6.5646 -1.6750 H 0 0 1.3508 -5.8330 -1.7864 H 0 0 0.5813 -6.1328 -0.1786 H 0 0 3.5011 2.8394 0.2374 H 0 0 2.1119 3.8803 -0.1474 H 0 0 3.1926 3.2952 -1.4307 H 0 0 -3.6079 -2.1263 1.5314 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 5 > 4 > 4.99290999999999 > 90.63261 > BEST > 6 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.5994 2.0111 1.0315 C 0 0 -1.2634 0.7262 0.6048 C 0 0 -0.7600 3.1075 0.7380 C 0 0 -0.1024 0.5913 -0.1351 C 0 0 0.4529 2.9297 0.0556 C 0 0 0.7648 1.6441 -0.3454 C 0 0 -2.0107 -0.5114 1.0240 C 0 0 -1.5093 -1.7970 0.2984 C 0 0 2 0 0 0 0.4567 -0.6748 -0.7152 C 0 0 3 0 0 0 0.0557 -1.8420 0.1935 C 0 0 1 0 0 0 -0.1255 -0.8907 -2.1347 C 0 0 -1.2555 -1.9353 -2.1632 C 0 0 -2.1714 -1.7949 -1.0321 N 0 0 1.9449 1.2297 -0.9128 O 0 0 1.9356 -0.2276 -0.7333 C 0 0 1 0 0 0 2.7595 -0.6446 0.5173 C 0 0 2 0 0 0 1.9852 -1.2540 1.6552 C 0 0 0.7722 -1.8071 1.5167 C 0 0 1.3714 3.8975 -0.2292 O 0 0 1.0501 5.2216 0.1801 C 0 0 -3.2526 -2.7748 -1.1007 C 0 0 3.5233 0.4624 0.9932 O 0 0 2.4497 -0.6405 -1.6105 H 0 0 0.3480 -2.7965 -0.2670 H 0 0 -2.5000 2.1753 1.6178 H 0 0 -1.0712 4.0849 1.0961 H 0 0 -3.0876 -0.3695 0.8678 H 0 0 -1.8625 -0.6421 2.1039 H 0 0 -1.8351 -2.6687 0.8826 H 0 0 -0.4935 0.0509 -2.5634 H 0 0 0.6585 -1.2517 -2.8123 H 0 0 -1.8025 -1.8134 -3.1065 H 0 0 -0.8223 -2.9441 -2.1877 H 0 0 3.4848 -1.4039 0.1973 H 0 0 2.4678 -1.3025 2.6279 H 0 0 0.3064 -2.2874 2.3722 H 0 0 0.1384 5.5772 -0.3113 H 0 0 1.8713 5.8752 -0.1296 H 0 0 0.9650 5.2878 1.2698 H 0 0 -3.9837 -2.6010 -0.3034 H 0 0 -2.8803 -3.8016 -1.0122 H 0 0 -3.7962 -2.6854 -2.0478 H 0 0 4.0870 0.1478 1.7206 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 5 > 5 > 4.99294999999999 > 90.63265 > BEST > 6 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.7196 1.8385 1.2035 C 0 0 -1.2897 0.6002 0.7329 C 0 0 -0.9480 2.9923 0.9657 C 0 0 -0.1050 0.5739 0.0149 C 0 0 0.2875 2.9313 0.2954 C 0 0 0.7020 1.6887 -0.1452 C 0 0 -1.9677 -0.6978 1.0816 C 0 0 -1.3800 -1.9166 0.3093 C 0 0 2 0 0 0 0.5368 -0.6364 -0.6019 C 0 0 3 0 0 0 0.1855 -1.8670 0.2404 C 0 0 1 0 0 0 0.0013 -0.8196 -2.0449 C 0 0 -1.0663 -1.9234 -2.1491 C 0 0 -2.0130 -1.8885 -1.0351 N 0 0 1.9083 1.3474 -0.7051 O 0 0 1.9847 -0.1089 -0.5613 C 0 0 1 0 0 0 2.7956 -0.5066 0.7046 C 0 0 2 0 0 0 2.0387 -1.2362 1.7814 C 0 0 0.8696 -1.8594 1.5804 C 0 0 0.9432 4.1230 0.1958 O 0 0 2.1528 4.1505 -0.5489 C 0 0 -3.0337 -2.9243 -1.1745 C 0 0 3.4321 0.6422 1.2630 O 0 0 2.5472 -0.4704 -1.4314 H 0 0 0.5426 -2.7793 -0.2583 H 0 0 -2.6391 1.9210 1.7767 H 0 0 -1.3098 3.9461 1.3457 H 0 0 -3.0485 -0.6129 0.9112 H 0 0 -1.8305 -0.8687 2.1573 H 0 0 -1.6675 -2.8320 0.8446 H 0 0 -0.4103 0.1183 -2.4410 H 0 0 0.8204 -1.1043 -2.7173 H 0 0 -1.5990 -1.7880 -3.0988 H 0 0 -0.5756 -2.9040 -2.2095 H 0 0 3.6020 -1.1785 0.3832 H 0 0 2.5007 -1.3087 2.7627 H 0 0 0.4194 -2.4188 2.3952 H 0 0 2.9365 3.5771 -0.0442 H 0 0 2.4884 5.1909 -0.5994 H 0 0 1.9978 3.8045 -1.5760 H 0 0 -3.7900 -2.8310 -0.3873 H 0 0 -2.6040 -3.9312 -1.1251 H 0 0 -3.5617 -2.8210 -2.1289 H 0 0 3.9960 0.3456 1.9977 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 5 > 6 > 5.96281999999999 > 91.60252 > BEST > 6 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.6554 2.6600 0.8792 C 0 0 -1.3459 1.3631 0.4705 C 0 0 -0.7702 3.7267 0.6108 C 0 0 -0.1673 1.1907 -0.2295 C 0 0 0.4576 3.5061 -0.0323 C 0 0 0.7399 2.2100 -0.4206 C 0 0 -2.1528 0.1517 0.8527 C 0 0 -1.6069 -1.2027 0.2835 C 0 0 2 0 0 0 0.3558 -0.0978 -0.7738 C 0 0 1 0 0 0 -0.0472 -1.2296 0.1835 C 0 0 1 0 0 0 -0.2468 -0.3680 -2.1668 C 0 0 -1.7608 -0.6324 -2.1176 C 0 0 -2.1280 -1.5732 -1.0546 N 0 0 1.9167 1.7575 -0.9607 O 0 0 1.8491 0.2952 -0.8335 C 0 0 1 0 0 0 2.6930 -0.1973 0.3715 C 0 0 2 0 0 0 1.9143 -0.6300 1.5852 C 0 0 0.6687 -1.1211 1.5054 C 0 0 1.4148 4.4430 -0.2927 O 0 0 1.1269 5.7772 0.1084 C 0 0 -3.5600 -1.8539 -1.0625 C 0 0 3.6554 0.7921 0.7283 O 0 0 2.3148 -0.1006 -1.7453 H 0 0 0.2529 -2.1998 -0.2409 H 0 0 -2.5707 2.8565 1.4317 H 0 0 -1.0610 4.7156 0.9542 H 0 0 -2.1249 0.0802 1.9485 H 0 0 -3.2016 0.3083 0.5823 H 0 0 -1.9115 -1.9979 0.9781 H 0 0 -0.0556 0.4670 -2.8533 H 0 0 0.2487 -1.2475 -2.5997 H 0 0 -2.3009 0.3160 -2.0062 H 0 0 -2.0594 -1.0424 -3.0907 H 0 0 3.2610 -1.0776 0.0431 H 0 0 2.4102 -0.6129 2.5515 H 0 0 0.1788 -1.4882 2.4019 H 0 0 1.9793 6.4021 -0.1753 H 0 0 0.2434 6.1639 -0.4102 H 0 0 1.0109 5.8462 1.1951 H 0 0 -3.8500 -2.3090 -2.0164 H 0 0 -4.1715 -0.9571 -0.9218 H 0 0 -3.8204 -2.5778 -0.2826 H 0 0 4.2142 0.4255 1.4348 H 0 0 1 25 1 0 2 1 2 0 3 1 1 0 3 26 1 0 4 2 1 0 5 3 2 0 5 19 1 0 6 4 2 0 6 5 1 0 6 14 1 0 7 2 1 0 7 27 1 0 7 28 1 0 8 7 1 0 8 13 1 0 8 29 1 0 9 4 1 0 9 11 1 0 10 8 1 0 10 9 1 0 10 24 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 21 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 22 1 0 16 34 1 0 17 18 2 0 17 35 1 0 18 10 1 0 18 36 1 0 19 20 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 6 > 1 > 0 > 85.93689 > BEST > 5 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 0 0 999 V2000 -1.7536 1.9624 1.1873 C 0 0 -1.3683 0.7042 0.7322 C 0 0 -0.9113 3.0732 0.9892 C 0 0 -0.1587 0.6193 0.0644 C 0 0 0.3467 2.9473 0.3714 C 0 0 0.7126 1.6860 -0.0599 C 0 0 -2.1328 -0.5566 1.0340 C 0 0 -1.5167 -1.8584 0.4196 C 0 0 2 0 0 0 0.4290 -0.6256 -0.5189 C 0 0 1 0 0 0 0.0440 -1.8174 0.3710 C 0 0 1 0 0 0 -0.1186 -0.8529 -1.9423 C 0 0 -1.6211 -1.1781 -1.9553 C 0 0 -1.9816 -2.1832 -0.9506 N 0 0 1.9171 1.2861 -0.5778 O 0 0 1.9047 -0.1783 -0.5131 C 0 0 1 0 0 0 2.7277 -0.6881 0.6985 C 0 0 2 0 0 0 1.9337 -1.2100 1.8647 C 0 0 0.7123 -1.7448 1.7206 C 0 0 1.0679 4.1031 0.3050 O 0 0 2.3086 4.0687 -0.3864 C 0 0 -3.4003 -2.5184 -1.0181 C 0 0 3.6459 0.3065 1.1437 O 0 0 2.4148 -0.5183 -1.4236 H 0 0 0.3976 -2.7531 -0.0881 H 0 0 -2.6927 2.0930 1.7182 H 0 0 -1.2376 4.0445 1.3570 H 0 0 -3.1799 -0.4305 0.7415 H 0 0 -2.1317 -0.6785 2.1258 H 0 0 -1.8098 -2.6979 1.0652 H 0 0 0.0601 0.0203 -2.5831 H 0 0 0.4252 -1.6911 -2.3987 H 0 0 -2.2023 -0.2581 -1.8167 H 0 0 -1.8728 -1.5517 -2.9559 H 0 0 3.3409 -1.5312 0.3556 H 0 0 2.4010 -1.2187 2.8453 H 0 0 0.2099 -2.1741 2.5818 H 0 0 2.7013 5.0898 -0.4150 H 0 0 2.1801 3.7366 -1.4217 H 0 0 3.0379 3.4516 0.1475 H 0 0 -3.6551 -3.2888 -0.2822 H 0 0 -3.6426 -2.9374 -2.0013 H 0 0 -4.0513 -1.6538 -0.8550 H 0 0 3.1303 1.0879 1.4073 H 0 0 1 25 1 0 2 1 2 0 3 1 1 0 3 26 1 0 4 2 1 0 5 3 2 0 5 19 1 0 6 4 2 0 6 5 1 0 6 14 1 0 7 2 1 0 7 27 1 0 7 28 1 0 8 7 1 0 8 13 1 0 8 29 1 0 9 4 1 0 9 11 1 0 10 8 1 0 10 9 1 0 10 24 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 21 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 22 1 0 16 34 1 0 17 18 2 0 17 35 1 0 18 10 1 0 18 36 1 0 19 20 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 6 > 2 > 0.663499999999999 > 86.60039 > BEST > 5 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.8361 1.7870 1.0154 C 0 0 -1.3395 0.5531 0.6035 C 0 0 -1.0725 2.9546 0.8251 C 0 0 -0.1014 0.5476 -0.0154 C 0 0 0.2151 2.9128 0.2590 C 0 0 0.6913 1.6749 -0.1303 C 0 0 -2.0186 -0.7561 0.9035 C 0 0 -1.2816 -2.0191 0.3439 C 0 0 2 0 0 0 0.6013 -0.6601 -0.5477 C 0 0 1 0 0 0 0.2722 -1.8600 0.3538 C 0 0 1 0 0 0 0.1291 -0.9564 -1.9853 C 0 0 -1.3427 -1.3966 -2.0482 C 0 0 -1.6651 -2.4065 -1.0353 N 0 0 1.9419 1.3580 -0.5935 O 0 0 2.0375 -0.1014 -0.4956 C 0 0 1 0 0 0 2.8478 -0.5221 0.7582 C 0 0 2 0 0 0 2.0499 -1.0812 1.9043 C 0 0 0.8791 -1.7104 1.7258 C 0 0 0.8496 4.1185 0.1949 O 0 0 2.1183 4.1642 -0.4426 C 0 0 -3.0498 -2.8524 -1.1492 C 0 0 3.6679 0.5493 1.2162 O 0 0 2.6078 -0.4197 -1.3778 H 0 0 0.7135 -2.7748 -0.0703 H 0 0 -2.8028 1.8559 1.5066 H 0 0 -1.4852 3.9052 1.1587 H 0 0 -2.0534 -0.8559 1.9970 H 0 0 -3.0592 -0.7157 0.5667 H 0 0 -1.5359 -2.8653 0.9972 H 0 0 0.2658 -0.0847 -2.6383 H 0 0 0.7528 -1.7590 -2.4018 H 0 0 -1.5251 -1.8082 -3.0489 H 0 0 -1.9975 -0.5216 -1.9529 H 0 0 3.5373 -1.3215 0.4582 H 0 0 2.4775 -1.0356 2.9019 H 0 0 0.3771 -2.1604 2.5767 H 0 0 2.8672 3.6131 0.1347 H 0 0 2.0599 3.8047 -1.4751 H 0 0 2.4356 5.2111 -0.4765 H 0 0 -3.2731 -3.6265 -0.4068 H 0 0 -3.2201 -3.3075 -2.1315 H 0 0 -3.7716 -2.0384 -1.0295 H 0 0 3.0835 1.2930 1.4422 H 0 0 1 25 1 0 2 1 2 0 3 1 1 0 3 26 1 0 4 2 1 0 5 3 2 0 5 19 1 0 6 4 2 0 6 5 1 0 6 14 1 0 7 2 1 0 7 27 1 0 7 28 1 0 8 7 1 0 8 13 1 0 8 29 1 0 9 4 1 0 9 11 1 0 10 8 1 0 10 9 1 0 10 24 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 21 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 22 1 0 16 34 1 0 17 18 2 0 17 35 1 0 18 10 1 0 18 36 1 0 19 20 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 6 > 3 > 0.663569999999993 > 86.60046 > BEST > 5 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.6332 1.8682 1.0530 C 0 0 -1.2293 0.5949 0.6510 C 0 0 -0.8444 2.9998 0.7523 C 0 0 -0.0542 0.5057 -0.0733 C 0 0 0.3845 2.8709 0.0878 C 0 0 0.7633 1.5962 -0.2898 C 0 0 -1.9200 -0.6710 1.0822 C 0 0 -1.3461 -1.9424 0.3858 C 0 0 2 0 0 0 0.5729 -0.7403 -0.6268 C 0 0 1 0 0 0 0.2203 -1.9105 0.2981 C 0 0 1 0 0 0 0.0170 -1.0080 -2.0480 C 0 0 -1.0579 -2.1093 -2.0703 C 0 0 -1.9925 -1.9976 -0.9513 N 0 0 1.9691 1.2320 -0.8370 O 0 0 2.0284 -0.2215 -0.6380 C 0 0 1 0 0 0 2.8597 -0.5818 0.6250 C 0 0 2 0 0 0 2.1032 -1.2044 1.7677 C 0 0 0.9192 -1.8168 1.6279 C 0 0 1.2587 3.8778 -0.2007 O 0 0 0.8729 5.1892 0.1935 C 0 0 -3.0200 -3.0340 -1.0134 C 0 0 3.5726 0.5645 1.0868 O 0 0 2.5705 -0.6199 -1.5049 H 0 0 0.5650 -2.8569 -0.1423 H 0 0 -2.5482 1.9972 1.6256 H 0 0 -1.2075 3.9662 1.0908 H 0 0 -3.0004 -0.5854 0.9103 H 0 0 -1.7800 -0.7761 2.1659 H 0 0 -1.6344 -2.8187 0.9827 H 0 0 -0.3943 -0.0932 -2.4951 H 0 0 0.8252 -1.3389 -2.7123 H 0 0 -1.6000 -2.0311 -3.0211 H 0 0 -0.5735 -3.0949 -2.0734 H 0 0 3.6189 -1.3152 0.3232 H 0 0 2.5772 -1.2116 2.7458 H 0 0 0.4670 -2.3021 2.4878 H 0 0 -0.0488 5.4984 -0.3105 H 0 0 1.6667 5.8771 -0.1134 H 0 0 0.7730 5.2607 1.2816 H 0 0 -3.7674 -2.8860 -0.2260 H 0 0 -2.5954 -4.0383 -0.9042 H 0 0 -3.5579 -2.9888 -1.9669 H 0 0 4.1442 0.2860 1.8226 H 0 0 1 25 1 0 2 1 2 0 3 1 1 0 3 26 1 0 4 2 1 0 5 3 2 0 5 19 1 0 6 4 2 0 6 5 1 0 6 14 1 0 7 2 1 0 7 27 1 0 7 28 1 0 8 7 1 0 8 13 1 0 8 29 1 0 9 4 1 0 9 11 1 0 10 8 1 0 10 9 1 0 10 24 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 21 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 22 1 0 16 34 1 0 17 18 2 0 17 35 1 0 18 10 1 0 18 36 1 0 19 20 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 6 > 4 > 4.69584999999999 > 90.63274 > BEST > 5 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.7015 1.8633 1.2239 C 0 0 -1.2903 0.6263 0.7338 C 0 0 -0.9279 3.0140 0.9782 C 0 0 -0.1220 0.5984 -0.0106 C 0 0 0.2921 2.9508 0.2806 C 0 0 0.6888 1.7092 -0.1792 C 0 0 -1.9689 -0.6703 1.0865 C 0 0 -1.4084 -1.8853 0.2886 C 0 0 2 0 0 0 0.4974 -0.6104 -0.6527 C 0 0 1 0 0 0 0.1557 -1.8467 0.1851 C 0 0 1 0 0 0 -0.0709 -0.7760 -2.0852 C 0 0 -1.1502 -1.8696 -2.1761 C 0 0 -2.0711 -1.8378 -1.0407 N 0 0 1.8800 1.3649 -0.7687 O 0 0 1.9494 -0.0931 -0.6392 C 0 0 1 0 0 0 2.7851 -0.5076 0.6050 C 0 0 2 0 0 0 2.0475 -1.2444 1.6904 C 0 0 0.8700 -1.8578 1.5092 C 0 0 0.9531 4.1391 0.1762 O 0 0 2.1472 4.1648 -0.5931 C 0 0 -3.1045 -2.8624 -1.1676 C 0 0 3.4387 0.6325 1.1615 O 0 0 2.4901 -0.4509 -1.5246 H 0 0 0.4944 -2.7566 -0.3305 H 0 0 -2.6077 1.9470 1.8177 H 0 0 -1.2752 3.9670 1.3736 H 0 0 -3.0528 -0.5764 0.9427 H 0 0 -1.8074 -0.8525 2.1569 H 0 0 -1.6909 -2.8043 0.8206 H 0 0 -0.4825 0.1689 -2.4642 H 0 0 0.7311 -1.0619 -2.7775 H 0 0 -1.7030 -1.7198 -3.1120 H 0 0 -0.6698 -2.8537 -2.2575 H 0 0 3.5811 -1.1799 0.2598 H 0 0 2.5310 -1.3307 2.6601 H 0 0 0.4347 -2.4231 2.3281 H 0 0 2.9373 3.5819 -0.1095 H 0 0 2.4888 5.2034 -0.6418 H 0 0 1.9687 3.8287 -1.6197 H 0 0 -3.8423 -2.7699 -0.3628 H 0 0 -2.6837 -3.8738 -1.1379 H 0 0 -3.6527 -2.7444 -2.1088 H 0 0 4.0152 0.3259 1.8823 H 0 0 1 25 1 0 2 1 2 0 3 1 1 0 3 26 1 0 4 2 1 0 5 3 2 0 5 19 1 0 6 4 2 0 6 5 1 0 6 14 1 0 7 2 1 0 7 27 1 0 7 28 1 0 8 7 1 0 8 13 1 0 8 29 1 0 9 4 1 0 9 11 1 0 10 8 1 0 10 9 1 0 10 24 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 21 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 22 1 0 16 34 1 0 17 18 2 0 17 35 1 0 18 10 1 0 18 36 1 0 19 20 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 6 > 5 > 5.66549999999999 > 91.60239 > BEST > 5 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.6941 1.8775 0.9026 C 0 0 -1.2733 0.6019 0.5276 C 0 0 -0.8778 3.0028 0.6569 C 0 0 -0.0559 0.5076 -0.1191 C 0 0 0.3903 2.8647 0.0718 C 0 0 0.7826 1.5881 -0.2850 C 0 0 -2.0049 -0.6605 0.8960 C 0 0 -1.3370 -1.9784 0.3736 C 0 0 2 0 0 0 0.5822 -0.7456 -0.6212 C 0 0 3 0 0 0 0.2233 -1.8909 0.3384 C 0 0 1 0 0 0 0.0599 -1.0785 -2.0328 C 0 0 -1.4310 -1.4545 -2.0413 C 0 0 -1.7723 -2.4052 -0.9784 N 0 0 2.0139 1.2169 -0.7623 O 0 0 2.0445 -0.2456 -0.6274 C 0 0 1 0 0 0 2.8705 -0.6703 0.6145 C 0 0 2 0 0 0 2.0791 -1.1356 1.8064 C 0 0 0.8740 -1.7123 1.6869 C 0 0 1.2886 3.8655 -0.1588 O 0 0 0.8851 5.1805 0.2046 C 0 0 -3.1780 -2.7918 -1.0405 C 0 0 3.7705 0.3636 1.0032 O 0 0 2.5741 -0.6112 -1.5166 H 0 0 0.6110 -2.8420 -0.0572 H 0 0 -2.6448 2.0131 1.4119 H 0 0 -1.2544 3.9718 0.9726 H 0 0 -3.0497 -0.5856 0.5793 H 0 0 -2.0191 -0.7145 1.9931 H 0 0 -1.6114 -2.7841 1.0685 H 0 0 0.2174 -0.2408 -2.7244 H 0 0 0.6368 -1.9243 -2.4308 H 0 0 -2.0439 -0.5475 -1.9686 H 0 0 -1.6570 -1.8994 -3.0186 H 0 0 3.4984 -1.5221 0.3237 H 0 0 2.5364 -1.0675 2.7893 H 0 0 0.3739 -2.0982 2.5697 H 0 0 0.7138 5.2567 1.2834 H 0 0 1.7015 5.8627 -0.0514 H 0 0 0.0007 5.4930 -0.3605 H 0 0 -3.8596 -1.9413 -0.9400 H 0 0 -3.3931 -3.2801 -1.9978 H 0 0 -3.4170 -3.5225 -0.2601 H 0 0 3.2419 1.1535 1.2091 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 7 > 1 > 0 > 85.6397 > BEST > 7 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.6231 2.0591 1.0503 C 0 0 -1.3068 0.7647 0.6391 C 0 0 -0.7435 3.1310 0.7843 C 0 0 -0.1271 0.5998 -0.0611 C 0 0 0.4856 2.9182 0.1409 C 0 0 0.7747 1.6243 -0.2501 C 0 0 -2.1072 -0.4518 1.0187 C 0 0 -1.5539 -1.8021 0.4471 C 0 0 2 0 0 0 0.4028 -0.6848 -0.6079 C 0 0 3 0 0 0 0.0059 -1.8205 0.3473 C 0 0 1 0 0 0 -0.1981 -0.9557 -2.0014 C 0 0 -1.7106 -1.2282 -1.9531 C 0 0 -2.0730 -2.1729 -0.8918 N 0 0 1.9540 1.1791 -0.7907 O 0 0 1.8940 -0.2838 -0.6667 C 0 0 1 0 0 0 2.7406 -0.7744 0.5372 C 0 0 2 0 0 0 1.9641 -1.2133 1.7502 C 0 0 0.7211 -1.7106 1.6695 C 0 0 1.4379 3.8605 -0.1172 O 0 0 1.1434 5.1923 0.2871 C 0 0 -3.5035 -2.4610 -0.9003 C 0 0 3.6980 0.2190 0.8959 O 0 0 2.3619 -0.6751 -1.5793 H 0 0 0.3112 -2.7883 -0.0788 H 0 0 -2.5396 2.2499 1.6029 H 0 0 -1.0394 4.1177 1.1298 H 0 0 -2.0790 -0.5252 2.1144 H 0 0 -3.1568 -0.3003 0.7485 H 0 0 -1.8543 -2.6003 1.1401 H 0 0 -0.0112 -0.1185 -2.6864 H 0 0 0.3022 -1.8318 -2.4358 H 0 0 -2.2555 -0.2828 -1.8400 H 0 0 -2.0068 -1.6381 -2.9269 H 0 0 3.3128 -1.6514 0.2070 H 0 0 2.4600 -1.1955 2.7165 H 0 0 0.2329 -2.0815 2.5654 H 0 0 1.9928 5.8222 0.0055 H 0 0 0.2582 5.5760 -0.2310 H 0 0 1.0265 5.2579 1.3739 H 0 0 -3.7911 -2.9161 -1.8549 H 0 0 -4.1197 -1.5677 -0.7581 H 0 0 -3.7602 -3.1875 -0.1216 H 0 0 4.2581 -0.1459 1.6022 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 7 > 2 > 0.297190000000001 > 85.93689 > BEST > 7 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 0 0 999 V2000 -1.7452 1.9574 1.2200 C 0 0 -1.3606 0.7010 0.7594 C 0 0 -0.8984 3.0670 1.0347 C 0 0 -0.1467 0.6168 0.0995 C 0 0 0.3635 2.9411 0.4248 C 0 0 0.7285 1.6816 -0.0121 C 0 0 -2.1308 -0.5595 1.0481 C 0 0 -1.5145 -1.8590 0.4293 C 0 0 2 0 0 0 0.4413 -0.6261 -0.4879 C 0 0 1 0 0 0 0.0465 -1.8226 0.3915 C 0 0 1 0 0 0 -0.0971 -0.8424 -1.9164 C 0 0 -1.6005 -1.1630 -1.9419 C 0 0 -1.9710 -2.1735 -0.9462 N 0 0 1.9354 1.2814 -0.5244 O 0 0 1.9181 -0.1833 -0.4688 C 0 0 1 0 0 0 2.7312 -0.7030 0.7454 C 0 0 2 0 0 0 1.9276 -1.2309 1.9022 C 0 0 0.7057 -1.7611 1.7460 C 0 0 1.0887 4.0951 0.3708 O 0 0 2.3336 4.0614 -0.3130 C 0 0 -3.3902 -2.5037 -1.0254 C 0 0 3.6480 0.2867 1.2039 O 0 0 2.4336 -0.5192 -1.3778 H 0 0 0.4004 -2.7563 -0.0714 H 0 0 -2.6875 2.0875 1.7453 H 0 0 -1.2242 4.0368 1.4067 H 0 0 -3.1756 -0.4284 0.7497 H 0 0 -2.1370 -0.6885 2.1391 H 0 0 -1.8145 -2.7019 1.0673 H 0 0 0.4473 -1.6791 -2.3747 H 0 0 0.0884 0.0345 -2.5502 H 0 0 -2.1800 -0.2422 -1.8015 H 0 0 -1.8463 -1.5295 -2.9466 H 0 0 3.3451 -1.5451 0.4013 H 0 0 2.3881 -1.2479 2.8859 H 0 0 0.1962 -2.1949 2.6008 H 0 0 2.7295 5.0815 -0.3327 H 0 0 3.0577 3.4387 0.2216 H 0 0 2.2107 3.7362 -1.3512 H 0 0 -3.6525 -3.2777 -0.2959 H 0 0 -3.6271 -2.9161 -2.0128 H 0 0 -4.0396 -1.6381 -0.8615 H 0 0 3.1321 1.0671 1.4696 H 0 0 1 25 1 0 2 1 2 0 3 1 1 0 3 26 1 0 4 2 1 0 5 3 2 0 5 19 1 0 6 4 2 0 6 5 1 0 6 14 1 0 7 2 1 0 7 27 1 0 7 28 1 0 8 7 1 0 8 13 1 0 8 29 1 0 9 4 1 0 9 11 1 0 10 8 1 0 10 9 1 0 10 24 1 0 11 12 1 0 11 30 1 0 11 31 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 21 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 22 1 0 16 34 1 0 17 18 2 0 17 35 1 0 18 10 1 0 18 36 1 0 19 20 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 7 > 3 > 0.960599999999999 > 86.6003 > BEST > 7 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.7757 1.7411 1.1708 C 0 0 -1.2939 0.5330 0.6741 C 0 0 -1.0366 2.9255 0.9866 C 0 0 -0.0958 0.5703 -0.0178 C 0 0 0.2136 2.9250 0.3405 C 0 0 0.6771 1.7117 -0.1319 C 0 0 -1.9418 -0.7966 0.9527 C 0 0 -1.2317 -2.0228 0.2864 C 0 0 2 0 0 0 0.5846 -0.6034 -0.6465 C 0 0 3 0 0 0 0.3188 -1.8490 0.2115 C 0 0 1 0 0 0 0.0317 -0.8356 -2.0671 C 0 0 -1.4384 -1.2856 -2.0651 C 0 0 -1.6955 -2.3452 -1.0848 N 0 0 1.8969 1.4307 -0.6910 O 0 0 2.0158 -0.0302 -0.6497 C 0 0 1 0 0 0 2.9001 -0.4832 0.5422 C 0 0 2 0 0 0 2.1732 -1.1204 1.6962 C 0 0 1.0042 -1.7610 1.5505 C 0 0 0.8301 4.1407 0.2897 O 0 0 2.0603 4.2285 -0.4154 C 0 0 -3.0831 -2.7940 -1.1377 C 0 0 3.6939 0.6081 1.0027 O 0 0 2.5397 -0.3106 -1.5728 H 0 0 0.7405 -2.7373 -0.2827 H 0 0 -2.7111 1.7765 1.7228 H 0 0 -1.4372 3.8551 1.3871 H 0 0 -3.0021 -0.7521 0.6852 H 0 0 -1.9057 -0.9491 2.0400 H 0 0 -1.4404 -2.9029 0.9105 H 0 0 0.6352 -1.6119 -2.5569 H 0 0 0.1245 0.0670 -2.6847 H 0 0 -1.6767 -1.6510 -3.0720 H 0 0 -2.0917 -0.4219 -1.8902 H 0 0 3.6018 -1.2399 0.1676 H 0 0 2.6536 -1.1229 2.6706 H 0 0 0.5603 -2.2654 2.4033 H 0 0 1.9460 3.9152 -1.4582 H 0 0 2.3668 5.2791 -0.4193 H 0 0 2.8451 3.6596 0.0930 H 0 0 -3.2602 -3.6019 -0.4194 H 0 0 -3.3089 -3.2053 -2.1281 H 0 0 -3.7992 -1.9903 -0.9396 H 0 0 4.2861 0.2754 1.6987 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 7 > 4 > 1.26736 > 86.90706 > BEST > 7 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 2.3155 -2.3872 0.3903 C 0 0 1.6707 -1.1537 0.2968 C 0 0 1.7301 -3.5469 -0.1624 C 0 0 0.4659 -1.1220 -0.3822 C 0 0 0.4684 -3.5008 -0.7741 C 0 0 -0.1513 -2.2670 -0.8430 C 0 0 2.1419 0.0865 1.0077 C 0 0 1.3170 1.3536 0.6272 C 0 0 2 0 0 0 -0.4009 0.0783 -0.6278 C 0 0 3 0 0 0 -0.2206 1.0521 0.5420 C 0 0 1 0 0 0 0.0289 0.7610 -1.9506 C 0 0 0.8869 2.0181 -1.7215 C 0 0 1.8787 1.8289 -0.6640 N 0 0 -1.4274 -2.0185 -1.2854 O 0 0 -1.7379 -0.6860 -0.7527 C 0 0 1 0 0 0 -2.5589 -0.7847 0.5635 C 0 0 2 0 0 0 -1.8734 -0.3080 1.8159 C 0 0 -0.8273 0.5300 1.8167 C 0 0 -0.2228 -4.5601 -1.2855 O 0 0 0.4150 -5.8299 -1.2176 C 0 0 2.7021 3.0228 -0.4896 C 0 0 -3.0293 -2.1186 0.7498 O 0 0 -2.3839 -0.2085 -1.5002 H 0 0 -0.7504 1.9928 0.3351 H 0 0 3.2645 -2.4707 0.9140 H 0 0 2.2766 -4.4802 -0.0590 H 0 0 3.2109 0.2443 0.8170 H 0 0 2.0356 -0.0855 2.0867 H 0 0 1.4713 2.1098 1.4092 H 0 0 -0.8566 1.0788 -2.5153 H 0 0 0.5753 0.0647 -2.6006 H 0 0 0.2344 2.8712 -1.4925 H 0 0 1.3879 2.2603 -2.6671 H 0 0 -3.4519 -0.1574 0.4440 H 0 0 -2.2938 -0.6119 2.7711 H 0 0 -0.4297 0.8828 2.7638 H 0 0 -0.2546 -6.5646 -1.6750 H 0 0 1.3508 -5.8330 -1.7864 H 0 0 0.5813 -6.1328 -0.1786 H 0 0 3.5011 2.8394 0.2374 H 0 0 2.1119 3.8803 -0.1474 H 0 0 3.1926 3.2952 -1.4307 H 0 0 -3.6079 -2.1263 1.5314 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 7 > 5 > 4.99290999999999 > 90.63261 > BEST > 7 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.5994 2.0111 1.0315 C 0 0 -1.2634 0.7262 0.6048 C 0 0 -0.7600 3.1075 0.7380 C 0 0 -0.1024 0.5913 -0.1351 C 0 0 0.4529 2.9297 0.0556 C 0 0 0.7648 1.6441 -0.3454 C 0 0 -2.0107 -0.5114 1.0240 C 0 0 -1.5093 -1.7970 0.2984 C 0 0 2 0 0 0 0.4567 -0.6748 -0.7152 C 0 0 3 0 0 0 0.0557 -1.8420 0.1935 C 0 0 1 0 0 0 -0.1255 -0.8907 -2.1347 C 0 0 -1.2555 -1.9353 -2.1632 C 0 0 -2.1714 -1.7949 -1.0321 N 0 0 1.9449 1.2297 -0.9128 O 0 0 1.9356 -0.2276 -0.7333 C 0 0 1 0 0 0 2.7595 -0.6446 0.5173 C 0 0 2 0 0 0 1.9852 -1.2540 1.6552 C 0 0 0.7722 -1.8071 1.5167 C 0 0 1.3714 3.8975 -0.2292 O 0 0 1.0501 5.2216 0.1801 C 0 0 -3.2526 -2.7748 -1.1007 C 0 0 3.5233 0.4624 0.9932 O 0 0 2.4497 -0.6405 -1.6105 H 0 0 0.3480 -2.7965 -0.2670 H 0 0 -2.5000 2.1753 1.6178 H 0 0 -1.0712 4.0849 1.0961 H 0 0 -3.0876 -0.3695 0.8678 H 0 0 -1.8625 -0.6421 2.1039 H 0 0 -1.8351 -2.6687 0.8826 H 0 0 -0.4935 0.0509 -2.5634 H 0 0 0.6585 -1.2517 -2.8123 H 0 0 -1.8025 -1.8134 -3.1065 H 0 0 -0.8223 -2.9441 -2.1877 H 0 0 3.4848 -1.4039 0.1973 H 0 0 2.4678 -1.3025 2.6279 H 0 0 0.3064 -2.2874 2.3722 H 0 0 0.1384 5.5772 -0.3113 H 0 0 1.8713 5.8752 -0.1296 H 0 0 0.9650 5.2878 1.2698 H 0 0 -3.9837 -2.6010 -0.3034 H 0 0 -2.8803 -3.8016 -1.0122 H 0 0 -3.7962 -2.6854 -2.0478 H 0 0 4.0870 0.1478 1.7206 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 7 > 6 > 4.99294999999999 > 90.63265 > BEST > 7 > MMFF $$$$ APBD4 SciTegic09011323123D 43 47 0 0 1 0 999 V2000 -1.7196 1.8385 1.2035 C 0 0 -1.2897 0.6002 0.7329 C 0 0 -0.9480 2.9923 0.9657 C 0 0 -0.1050 0.5739 0.0149 C 0 0 0.2875 2.9313 0.2954 C 0 0 0.7020 1.6887 -0.1452 C 0 0 -1.9677 -0.6978 1.0816 C 0 0 -1.3800 -1.9166 0.3093 C 0 0 2 0 0 0 0.5368 -0.6364 -0.6019 C 0 0 3 0 0 0 0.1855 -1.8670 0.2404 C 0 0 1 0 0 0 0.0013 -0.8196 -2.0449 C 0 0 -1.0663 -1.9234 -2.1491 C 0 0 -2.0130 -1.8885 -1.0351 N 0 0 1.9083 1.3474 -0.7051 O 0 0 1.9847 -0.1089 -0.5613 C 0 0 1 0 0 0 2.7956 -0.5066 0.7046 C 0 0 2 0 0 0 2.0387 -1.2362 1.7814 C 0 0 0.8696 -1.8594 1.5804 C 0 0 0.9432 4.1230 0.1958 O 0 0 2.1528 4.1505 -0.5489 C 0 0 -3.0337 -2.9243 -1.1745 C 0 0 3.4321 0.6422 1.2630 O 0 0 2.5472 -0.4704 -1.4314 H 0 0 0.5426 -2.7793 -0.2583 H 0 0 -2.6391 1.9210 1.7767 H 0 0 -1.3098 3.9461 1.3457 H 0 0 -3.0485 -0.6129 0.9112 H 0 0 -1.8305 -0.8687 2.1573 H 0 0 -1.6675 -2.8320 0.8446 H 0 0 -0.4103 0.1183 -2.4410 H 0 0 0.8204 -1.1043 -2.7173 H 0 0 -1.5990 -1.7880 -3.0988 H 0 0 -0.5756 -2.9040 -2.2095 H 0 0 3.6020 -1.1785 0.3832 H 0 0 2.5007 -1.3087 2.7627 H 0 0 0.4194 -2.4188 2.3952 H 0 0 2.9365 3.5771 -0.0442 H 0 0 2.4884 5.1909 -0.5994 H 0 0 1.9978 3.8045 -1.5760 H 0 0 -3.7900 -2.8310 -0.3873 H 0 0 -2.6040 -3.9312 -1.1251 H 0 0 -3.5617 -2.8210 -2.1289 H 0 0 3.9960 0.3456 1.9977 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 4 1 0 10 8 1 0 10 9 1 0 9 11 1 0 11 12 1 0 12 13 1 0 8 13 1 0 6 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 10 1 0 5 19 1 0 19 20 1 0 13 21 1 0 16 22 1 0 15 23 1 0 10 24 1 0 1 25 1 0 3 26 1 0 7 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 20 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 21 42 1 0 22 43 1 0 M END > APBD4 > 7 > 7 > 5.96281999999999 > 91.60252 > BEST > 7 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.5061 -4.6094 2.0790 N 0 0 -1.9392 -3.4263 2.4985 C 0 0 -0.9738 -2.8567 1.4833 C 0 0 -0.6008 -1.5489 1.8864 O 0 0 0.3725 -0.9898 1.0194 C 0 0 0.8224 0.3449 1.5746 C 0 0 1.8815 0.8694 0.8474 N 0 0 0.3078 0.8660 2.5602 O 0 0 -2.1835 -2.8949 3.5774 O 0 0 2.5877 2.0792 1.2318 C 0 0 2.1064 3.2993 0.4613 C 0 0 0.7815 3.6259 0.8760 O 0 0 0.3840 4.9155 0.4082 C 0 0 -1.0912 5.1090 0.7176 C 0 0 -1.2623 5.1087 2.1343 O 0 0 -2.6210 5.3445 2.5023 C 0 0 -2.7556 5.1336 4.0019 C 0 0 -2.6037 3.7387 4.2671 O 0 0 -2.8099 3.4313 5.6452 C 0 0 -2.7065 1.9244 5.8203 C 0 0 -3.7817 1.3205 5.1013 O 0 0 -3.8405 -0.0917 5.3036 C 0 0 -4.8834 -0.6549 4.3507 C 0 0 -4.3358 -0.6253 3.0323 O 0 0 -5.3167 -0.9093 2.0348 C 0 0 -4.6040 -1.0725 0.7025 C 0 0 -3.9797 0.1650 0.3617 O 0 0 -3.1616 0.0391 -0.7960 C 0 0 -2.4701 1.3662 -1.0532 C 0 0 -1.5598 1.2037 -2.1360 O 0 0 -0.9924 2.4504 -2.5382 C 0 0 0.0867 2.1827 -3.5742 C 0 0 1.2270 1.6411 -2.9048 O 0 0 2.2839 1.3441 -3.8179 C 0 0 3.5170 0.9484 -3.0211 C 0 0 3.2751 -0.3087 -2.3883 O 0 0 4.4068 -0.7384 -1.6286 C 0 0 4.0637 -2.0561 -0.9541 C 0 0 4.0065 -3.0795 -1.9488 O 0 0 3.6133 -4.3340 -1.3891 C 0 0 3.6739 -5.3900 -2.4810 C 0 0 5.0460 -5.6261 -2.8007 O 0 0 5.1924 -6.6273 -3.8074 C 0 0 6.6799 -6.8224 -4.0673 C 0 0 6.8968 -7.8456 -5.0786 N 0 0 -3.1746 -5.1027 2.6611 H 0 0 -2.2816 -5.0317 1.1837 H 0 0 -0.0938 -3.5088 1.4442 H 0 0 -1.4540 -2.8220 0.4997 H 0 0 1.2406 -1.6543 0.9597 H 0 0 -0.0503 -0.8382 0.0211 H 0 0 2.2066 0.3777 0.0199 H 0 0 2.4631 2.2334 2.3091 H 0 0 3.6473 1.9016 1.0230 H 0 0 2.7756 4.1405 0.6764 H 0 0 2.1093 3.1096 -0.6173 H 0 0 0.9831 5.6745 0.9233 H 0 0 0.5495 4.9878 -0.6723 H 0 0 -1.4369 6.0629 0.3050 H 0 0 -1.6782 4.2887 0.2895 H 0 0 -2.8856 6.3746 2.2413 H 0 0 -3.2736 4.6476 1.9637 H 0 0 -1.9802 5.6869 4.5433 H 0 0 -3.7468 5.4623 4.3323 H 0 0 -2.0467 3.9342 6.2484 H 0 0 -3.8053 3.7764 5.9463 H 0 0 -1.7582 1.5558 5.4126 H 0 0 -2.7791 1.6652 6.8823 H 0 0 -2.8575 -0.5328 5.1038 H 0 0 -4.1318 -0.2877 6.3406 H 0 0 -5.1117 -1.6933 4.6114 H 0 0 -5.7982 -0.0528 4.3853 H 0 0 -5.8497 -1.8325 2.2867 H 0 0 -6.0237 -0.0735 1.9921 H 0 0 -3.8415 -1.8534 0.7843 H 0 0 -5.3209 -1.3438 -0.0796 H 0 0 -2.4139 -0.7481 -0.6494 H 0 0 -3.7740 -0.2411 -1.6614 H 0 0 -3.2158 2.1358 -1.2869 H 0 0 -1.9250 1.6881 -0.1576 H 0 0 -1.7822 3.0720 -2.9732 H 0 0 -0.5638 2.9530 -1.6660 H 0 0 -0.2658 1.4690 -4.3268 H 0 0 0.3724 3.1229 -4.0581 H 0 0 1.9667 0.5237 -4.4710 H 0 0 2.5088 2.2307 -4.4209 H 0 0 4.3769 0.8544 -3.6934 H 0 0 3.7302 1.7007 -2.2533 H 0 0 5.2640 -0.8621 -2.2995 H 0 0 4.6372 0.0154 -0.8683 H 0 0 4.8386 -2.3121 -0.2236 H 0 0 3.0928 -1.9864 -0.4537 H 0 0 4.2925 -4.5952 -0.5698 H 0 0 2.5900 -4.2497 -1.0085 H 0 0 3.2218 -6.3206 -2.1217 H 0 0 3.1492 -5.0452 -3.3792 H 0 0 4.7389 -7.5632 -3.4593 H 0 0 4.6813 -6.3015 -4.7213 H 0 0 7.1311 -5.8757 -4.3862 H 0 0 7.1844 -7.1086 -3.1375 H 0 0 6.4642 -7.5597 -5.9562 H 0 0 7.8953 -7.9294 -5.2670 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 1 > 0 > 71.24141 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.7590 -2.7169 5.7975 N 0 0 -1.9518 -3.2395 4.5380 C 0 0 -1.0671 -2.5839 3.5032 C 0 0 -1.2797 -3.2210 2.2539 O 0 0 -0.4682 -2.6586 1.2382 C 0 0 -0.7869 -3.3182 -0.0870 C 0 0 -0.0361 -2.7726 -1.1170 N 0 0 -1.6216 -4.2101 -0.2097 O 0 0 -2.7513 -4.1350 4.2824 O 0 0 -0.2030 -3.1436 -2.5122 C 0 0 -1.3920 -2.4209 -3.1303 C 0 0 -1.1491 -1.0163 -3.0652 O 0 0 -2.2851 -0.2562 -3.4718 C 0 0 -2.0132 1.2099 -3.1748 C 0 0 -1.8855 1.3571 -1.7598 O 0 0 -1.8754 2.7266 -1.3605 C 0 0 -1.5767 2.7912 0.1290 C 0 0 -2.6207 2.1222 0.8376 O 0 0 -2.4121 2.1657 2.2447 C 0 0 -3.4675 1.3121 2.9280 C 0 0 -3.2721 1.4016 4.3343 O 0 0 -4.1793 0.5709 5.0605 C 0 0 -3.9219 0.7862 6.5440 C 0 0 -2.6270 0.2695 6.8466 O 0 0 -2.1984 0.6175 8.1629 C 0 0 -0.7850 0.0893 8.3513 C 0 0 0.0556 0.7447 7.4022 O 0 0 1.4029 0.2776 7.4555 C 0 0 2.1601 0.9159 6.3013 C 0 0 1.6652 0.3528 5.0851 O 0 0 2.2309 0.9753 3.9372 C 0 0 1.7003 0.2701 2.7009 C 0 0 2.2199 0.9094 1.5395 O 0 0 1.8001 0.2470 0.3518 C 0 0 2.3579 0.9777 -0.8564 C 0 0 1.9368 0.2914 -2.0309 O 0 0 2.4954 0.8649 -3.2074 C 0 0 2.0200 0.0700 -4.4116 C 0 0 2.6369 0.5965 -5.5815 O 0 0 2.2055 -0.0874 -6.7590 C 0 0 2.9514 0.4896 -7.9517 C 0 0 4.3210 0.0943 -7.8607 O 0 0 5.0929 0.6021 -8.9483 C 0 0 6.5352 0.1321 -8.7999 C 0 0 6.6363 -1.3076 -9.0201 N 0 0 -2.2879 -3.0599 6.5924 H 0 0 -1.0932 -1.9725 5.9784 H 0 0 -1.3311 -1.5223 3.4364 H 0 0 -0.0199 -2.6903 3.8082 H 0 0 -0.6740 -1.5862 1.1503 H 0 0 0.5903 -2.8197 1.4705 H 0 0 0.6338 -2.0395 -0.9069 H 0 0 0.7252 -2.8675 -3.0226 H 0 0 -0.3406 -4.2276 -2.5764 H 0 0 -1.5085 -2.7173 -4.1783 H 0 0 -2.3110 -2.6666 -2.5856 H 0 0 -2.4543 -0.4044 -4.5434 H 0 0 -3.1663 -0.5878 -2.9105 H 0 0 -1.0789 1.5350 -3.6449 H 0 0 -2.8444 1.8212 -3.5428 H 0 0 -1.1060 3.2716 -1.9183 H 0 0 -2.8596 3.1603 -1.5694 H 0 0 -0.6258 2.2923 0.3432 H 0 0 -1.5226 3.8360 0.4536 H 0 0 -1.4137 1.7888 2.4963 H 0 0 -2.4758 3.2016 2.5985 H 0 0 -4.4709 1.6659 2.6638 H 0 0 -3.3789 0.2708 2.5955 H 0 0 -5.2092 0.8507 4.8147 H 0 0 -4.0026 -0.4752 4.7870 H 0 0 -3.9549 1.8567 6.7771 H 0 0 -4.6683 0.2546 7.1430 H 0 0 -2.2062 1.7084 8.2671 H 0 0 -2.8743 0.1707 8.8993 H 0 0 -0.4308 0.3035 9.3651 H 0 0 -0.7582 -0.9910 8.1725 H 0 0 1.8467 0.5732 8.4117 H 0 0 1.4165 -0.8140 7.3604 H 0 0 1.9990 1.9999 6.2925 H 0 0 3.2302 0.7001 6.3868 H 0 0 1.9582 2.0370 3.9118 H 0 0 3.3249 0.9090 3.9672 H 0 0 1.9991 -0.7851 2.7199 H 0 0 0.6047 0.3053 2.6897 H 0 0 2.1593 -0.7890 0.3568 H 0 0 0.7058 0.2231 0.2976 H 0 0 1.9946 2.0120 -0.8748 H 0 0 3.4528 1.0061 -0.8019 H 0 0 2.1849 1.9123 -3.3020 H 0 0 3.5906 0.8431 -3.1548 H 0 0 2.2829 -0.9877 -4.2909 H 0 0 0.9300 0.1369 -4.4982 H 0 0 2.4210 -1.1570 -6.6559 H 0 0 1.1279 0.0623 -6.8856 H 0 0 2.5245 0.0975 -8.8810 H 0 0 2.8910 1.5837 -7.9486 H 0 0 4.6671 0.2673 -9.9019 H 0 0 5.0673 1.6977 -8.9207 H 0 0 7.1701 0.6504 -9.5258 H 0 0 6.9039 0.3582 -7.7939 H 0 0 6.3238 -1.5333 -9.9636 H 0 0 7.6145 -1.5891 -8.9682 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 2 > 0.302599999999998 > 71.54401 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.3150 -4.2858 2.0024 N 0 0 0.0878 -3.1620 1.3151 C 0 0 -0.5924 -1.9085 1.8150 C 0 0 -0.1347 -0.8076 1.0474 O 0 0 -0.7648 0.4014 1.4350 C 0 0 -0.2204 1.5332 0.5888 C 0 0 -0.8814 2.7253 0.8435 N 0 0 0.6964 1.3873 -0.2150 O 0 0 0.9045 -3.1745 0.3991 O 0 0 -0.5566 3.9721 0.1701 C 0 0 0.5486 4.7274 0.8958 C 0 0 0.0503 5.1554 2.1624 O 0 0 1.0277 5.8856 2.9054 C 0 0 0.4487 6.1788 4.2806 C 0 0 0.3312 4.9381 4.9756 O 0 0 -0.2949 5.0852 6.2502 C 0 0 -0.4387 3.6975 6.8549 C 0 0 -1.3672 2.9648 6.0547 O 0 0 -1.4298 1.5926 6.4240 C 0 0 -2.3855 0.8889 5.4761 C 0 0 -2.3595 -0.5079 5.7475 O 0 0 -3.1659 -1.2342 4.8269 C 0 0 -3.0260 -2.7187 5.1159 C 0 0 -3.7532 -3.4393 4.1281 O 0 0 -3.6940 -4.8497 4.3427 C 0 0 -4.3751 -5.5348 3.1688 C 0 0 -3.5634 -5.3342 2.0117 O 0 0 -4.1526 -5.8924 0.8378 C 0 0 -3.2282 -5.6062 -0.3347 C 0 0 -3.2286 -4.1981 -0.5739 O 0 0 -2.3369 -3.8402 -1.6234 C 0 0 -2.3695 -2.3316 -1.7970 C 0 0 -1.4271 -1.9702 -2.7995 O 0 0 -1.3504 -0.5548 -2.9724 C 0 0 -0.3277 -0.2642 -4.0588 C 0 0 0.9661 -0.6153 -3.5664 O 0 0 1.9700 -0.4551 -4.5625 C 0 0 3.3102 -0.8634 -3.9752 C 0 0 4.3008 -0.7657 -4.9930 O 0 0 5.5945 -1.1306 -4.5108 C 0 0 6.5754 -1.0677 -5.6709 C 0 0 6.7448 0.2987 -6.0503 O 0 0 7.6533 0.4342 -7.1434 C 0 0 7.7712 1.9138 -7.4828 C 0 0 8.6961 2.1180 -8.5880 N 0 0 0.0590 -5.2001 1.7715 H 0 0 -0.9977 -4.2476 2.7527 H 0 0 -1.6760 -2.0260 1.7026 H 0 0 -0.3397 -1.7625 2.8711 H 0 0 -1.8471 0.3267 1.2808 H 0 0 -0.5499 0.6173 2.4873 H 0 0 -1.6175 2.7454 1.5434 H 0 0 -0.2479 3.7473 -0.8559 H 0 0 -1.4777 4.5633 0.1445 H 0 0 1.4263 4.0874 1.0412 H 0 0 0.8380 5.6061 0.3089 H 0 0 1.9389 5.2837 2.9978 H 0 0 1.2526 6.8207 2.3820 H 0 0 1.1150 6.8441 4.8394 H 0 0 -0.5416 6.6385 4.1859 H 0 0 0.3293 5.7166 6.8909 H 0 0 -1.2800 5.5465 6.1189 H 0 0 0.5304 3.1853 6.8535 H 0 0 -0.8208 3.7643 7.8787 H 0 0 -0.4351 1.1359 6.3563 H 0 0 -1.7769 1.4930 7.4589 H 0 0 -3.4019 1.2792 5.6056 H 0 0 -2.0850 1.0794 4.4388 H 0 0 -4.2147 -0.9288 4.9222 H 0 0 -2.8506 -1.0238 3.7981 H 0 0 -1.9685 -3.0079 5.0892 H 0 0 -3.4126 -2.9459 6.1164 H 0 0 -2.6467 -5.1653 4.4106 H 0 0 -4.2146 -5.0929 5.2749 H 0 0 -4.4694 -6.6086 3.3618 H 0 0 -5.3659 -5.0998 2.9958 H 0 0 -4.2684 -6.9735 0.9690 H 0 0 -5.1328 -5.4317 0.6719 H 0 0 -2.2083 -5.9327 -0.1014 H 0 0 -3.5865 -6.1248 -1.2303 H 0 0 -1.3185 -4.1676 -1.3833 H 0 0 -2.6344 -4.3326 -2.5569 H 0 0 -3.3752 -2.0078 -2.0900 H 0 0 -2.1242 -1.8390 -0.8497 H 0 0 -2.3321 -0.1721 -3.2715 H 0 0 -1.0455 -0.0935 -2.0271 H 0 0 -0.5483 -0.8576 -4.9534 H 0 0 -0.3395 0.8017 -4.3101 H 0 0 1.7398 -1.0787 -5.4348 H 0 0 2.0083 0.5883 -4.8973 H 0 0 3.5656 -0.2103 -3.1322 H 0 0 3.2567 -1.8920 -3.5987 H 0 0 5.8906 -0.4332 -3.7192 H 0 0 5.5599 -2.1502 -4.1120 H 0 0 7.5422 -1.4796 -5.3620 H 0 0 6.1892 -1.6329 -6.5266 H 0 0 8.6307 0.0283 -6.8565 H 0 0 7.2728 -0.1278 -8.0048 H 0 0 6.7852 2.3185 -7.7386 H 0 0 8.1165 2.4698 -6.6039 H 0 0 8.3573 1.6290 -9.4156 H 0 0 8.7199 3.1075 -8.8311 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 3 > 1.1157 > 72.35711 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.4733 -8.5310 7.8391 N 0 0 0.1132 -7.3669 7.3932 C 0 0 -0.3330 -6.9945 5.9973 C 0 0 0.2971 -5.7793 5.6285 O 0 0 -0.1059 -5.3486 4.3383 C 0 0 0.5739 -4.0269 4.0712 C 0 0 0.1362 -3.0244 4.9211 N 0 0 1.3985 -3.8907 3.1708 O 0 0 0.9078 -6.7043 8.0539 O 0 0 0.6120 -1.6589 4.8356 C 0 0 -0.2200 -0.8438 3.8589 C 0 0 0.2911 0.4860 3.8269 O 0 0 -0.4273 1.2995 2.9060 C 0 0 0.1440 2.7062 2.9453 C 0 0 -0.5730 3.5096 2.0157 O 0 0 -0.0135 4.8174 1.8973 C 0 0 -0.8439 5.6038 0.8957 C 0 0 -0.7168 4.9778 -0.3810 O 0 0 -1.4267 5.6872 -1.3966 C 0 0 -1.3710 4.8645 -2.6734 C 0 0 -2.2098 3.7202 -2.5039 O 0 0 -2.0735 2.8005 -3.5867 C 0 0 -3.1306 1.7180 -3.4421 C 0 0 -2.8243 0.9234 -2.2952 O 0 0 -3.7312 -0.1719 -2.1620 C 0 0 -3.4001 -0.9363 -0.8903 C 0 0 -2.1139 -1.5351 -1.0415 O 0 0 -1.8173 -2.4367 0.0258 C 0 0 -0.3733 -2.8865 -0.1224 C 0 0 0.4678 -1.7996 0.2636 O 0 0 1.8461 -2.0770 0.0238 C 0 0 2.6759 -0.9868 0.6826 C 0 0 2.4048 0.2533 0.0294 O 0 0 3.2142 1.3097 0.5477 C 0 0 2.7986 2.6106 -0.1201 C 0 0 3.1385 2.5364 -1.5038 O 0 0 2.8640 3.7602 -2.1879 C 0 0 3.0549 3.5160 -3.6761 C 0 0 1.9926 2.6723 -4.1218 O 0 0 2.2043 2.1969 -5.4508 C 0 0 1.0175 1.3296 -5.8396 C 0 0 0.9865 0.1980 -4.9692 O 0 0 -0.1221 -0.6570 -5.2423 C 0 0 -0.1300 -1.7628 -4.1960 C 0 0 -1.2554 -2.6618 -4.4031 N 0 0 -0.2659 -8.8991 8.7615 H 0 0 -1.1286 -9.0602 7.2728 H 0 0 -0.0440 -7.7936 5.3056 H 0 0 -1.4220 -6.8723 5.9948 H 0 0 0.2068 -6.0751 3.5808 H 0 0 -1.1922 -5.2128 4.2931 H 0 0 -0.5563 -3.2431 5.6315 H 0 0 0.5627 -1.2225 5.8389 H 0 0 1.6652 -1.6559 4.5324 H 0 0 -0.1679 -1.2841 2.8576 H 0 0 -1.2696 -0.8289 4.1758 H 0 0 -0.3406 0.8883 1.8928 H 0 0 -1.4919 1.3208 3.1682 H 0 0 0.0495 3.1258 3.9537 H 0 0 1.2100 2.6836 2.6922 H 0 0 -0.0328 5.3144 2.8730 H 0 0 1.0212 4.7342 1.5465 H 0 0 -1.8991 5.5982 1.1909 H 0 0 -0.4817 6.6357 0.8375 H 0 0 -2.4665 5.8346 -1.0833 H 0 0 -0.9453 6.6582 -1.5529 H 0 0 -1.7457 5.4546 -3.5164 H 0 0 -0.3451 4.5404 -2.8773 H 0 0 -2.2127 3.3263 -4.5376 H 0 0 -1.0704 2.3626 -3.5483 H 0 0 -4.1208 2.1677 -3.3076 H 0 0 -3.1332 1.0842 -4.3354 H 0 0 -4.7573 0.2080 -2.1074 H 0 0 -3.6273 -0.8265 -3.0345 H 0 0 -3.3726 -0.2578 -0.0304 H 0 0 -4.1534 -1.7139 -0.7230 H 0 0 -1.9661 -1.9306 0.9865 H 0 0 -2.4876 -3.2996 -0.0464 H 0 0 -0.1770 -3.7363 0.5397 H 0 0 -0.1596 -3.1670 -1.1599 H 0 0 2.1115 -3.0502 0.4507 H 0 0 2.0172 -2.0906 -1.0583 H 0 0 2.4092 -0.8949 1.7414 H 0 0 3.7409 -1.2259 0.5906 H 0 0 3.0693 1.3854 1.6306 H 0 0 4.2656 1.0891 0.3318 H 0 0 1.7164 2.7547 -0.0301 H 0 0 3.3248 3.4523 0.3428 H 0 0 1.8357 4.0737 -1.9798 H 0 0 3.5623 4.5271 -1.8372 H 0 0 3.0105 4.4616 -4.2260 H 0 0 4.0179 3.0256 -3.8583 H 0 0 2.2916 3.0464 -6.1362 H 0 0 3.1264 1.6054 -5.4749 H 0 0 0.0857 1.8948 -5.7299 H 0 0 1.1219 0.9914 -6.8760 H 0 0 -1.0529 -0.0804 -5.1927 H 0 0 -0.0157 -1.0757 -6.2499 H 0 0 0.8112 -2.3231 -4.2349 H 0 0 -0.1863 -1.3223 -3.1944 H 0 0 -1.1786 -3.1038 -5.3182 H 0 0 -1.2174 -3.4149 -3.7176 H 0 0 1 2 1 0 1 46 1 0 1 47 1 0 2 3 1 0 2 9 2 0 3 4 1 0 3 48 1 0 3 49 1 0 4 5 1 0 5 6 1 0 5 50 1 0 5 51 1 0 6 7 1 0 6 8 2 0 7 10 1 0 7 52 1 0 10 11 1 0 10 53 1 0 10 54 1 0 11 12 1 0 11 55 1 0 11 56 1 0 12 13 1 0 13 14 1 0 13 57 1 0 13 58 1 0 14 15 1 0 14 59 1 0 14 60 1 0 15 16 1 0 16 17 1 0 16 61 1 0 16 62 1 0 17 18 1 0 17 63 1 0 17 64 1 0 18 19 1 0 19 20 1 0 19 65 1 0 19 66 1 0 20 21 1 0 20 67 1 0 20 68 1 0 21 22 1 0 22 23 1 0 22 69 1 0 22 70 1 0 23 24 1 0 23 71 1 0 23 72 1 0 24 25 1 0 25 26 1 0 25 73 1 0 25 74 1 0 26 27 1 0 26 75 1 0 26 76 1 0 27 28 1 0 28 29 1 0 28 77 1 0 28 78 1 0 29 30 1 0 29 79 1 0 29 80 1 0 30 31 1 0 31 32 1 0 31 81 1 0 31 82 1 0 32 33 1 0 32 83 1 0 32 84 1 0 33 34 1 0 34 35 1 0 34 85 1 0 34 86 1 0 35 36 1 0 35 87 1 0 35 88 1 0 36 37 1 0 37 38 1 0 37 89 1 0 37 90 1 0 38 39 1 0 38 91 1 0 38 92 1 0 39 40 1 0 40 41 1 0 40 93 1 0 40 94 1 0 41 42 1 0 41 95 1 0 41 96 1 0 42 43 1 0 43 44 1 0 43 97 1 0 43 98 1 0 44 45 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 4 > 1.26541 > 72.50682 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.0300 -0.2441 2.6149 N 0 0 -1.4924 -0.8884 1.5249 C 0 0 -0.5114 -1.9787 1.8893 C 0 0 0.4049 -1.4657 2.8423 O 0 0 1.3590 -2.4356 3.2406 C 0 0 2.1580 -1.8751 4.3990 C 0 0 3.1378 -2.7604 4.8244 N 0 0 1.9398 -0.7689 4.8863 O 0 0 -1.8088 -0.6486 0.3625 O 0 0 4.0531 -2.4707 5.9187 C 0 0 5.2948 -1.7401 5.4239 C 0 0 4.9310 -0.4032 5.0879 O 0 0 5.9711 0.2851 4.3963 C 0 0 5.4412 1.6486 3.9806 C 0 0 4.3376 1.4368 3.1014 O 0 0 3.8707 2.6466 2.5072 C 0 0 2.5677 2.3373 1.7866 C 0 0 2.8369 1.3912 0.7522 O 0 0 1.6468 0.9687 0.0966 C 0 0 1.9880 -0.1963 -0.8159 C 0 0 0.7900 -0.6910 -1.4041 O 0 0 1.0478 -1.7988 -2.2673 C 0 0 -0.2708 -2.2839 -2.8472 C 0 0 -1.0074 -2.9669 -1.8294 O 0 0 -2.2784 -3.3989 -2.3181 C 0 0 -2.9616 -4.2564 -1.2651 C 0 0 -3.3523 -3.4284 -0.1694 O 0 0 -4.2557 -4.1085 0.7035 C 0 0 -4.5623 -3.2171 1.8958 C 0 0 -5.2069 -2.0325 1.4289 O 0 0 -5.6474 -1.2076 2.5083 C 0 0 -6.0722 0.1379 1.9424 C 0 0 -4.8992 0.8224 1.5010 O 0 0 -5.1960 2.1242 0.9968 C 0 0 -3.8919 2.7750 0.5629 C 0 0 -3.4181 2.1033 -0.6047 O 0 0 -2.1526 2.6019 -1.0238 C 0 0 -1.7650 1.9123 -2.3202 C 0 0 -0.4856 2.3858 -2.7259 O 0 0 -0.0873 1.8233 -3.9703 C 0 0 1.3133 2.3060 -4.3024 C 0 0 1.7077 1.7243 -5.5400 O 0 0 3.0143 2.1418 -5.9319 C 0 0 3.3703 1.4805 -7.2579 C 0 0 2.5426 2.0088 -8.3382 N 0 0 -2.7176 0.4928 2.4999 H 0 0 -1.7606 -0.4753 3.5657 H 0 0 -1.0672 -2.8254 2.3058 H 0 0 0.0245 -2.2928 0.9876 H 0 0 0.8593 -3.3527 3.5730 H 0 0 2.0339 -2.6566 2.4067 H 0 0 3.2416 -3.6513 4.3476 H 0 0 3.5225 -1.8729 6.6672 H 0 0 4.3314 -3.4327 6.3598 H 0 0 6.0487 -1.7063 6.2177 H 0 0 5.7157 -2.2529 4.5510 H 0 0 6.8391 0.3956 5.0544 H 0 0 6.2532 -0.2888 3.5062 H 0 0 5.0899 2.2068 4.8554 H 0 0 6.2262 2.2161 3.4695 H 0 0 3.6983 3.4035 3.2799 H 0 0 4.6273 3.0043 1.8004 H 0 0 1.8491 1.9042 2.4924 H 0 0 2.1487 3.2492 1.3483 H 0 0 0.8953 0.6577 0.8298 H 0 0 1.2262 1.7984 -0.4820 H 0 0 2.6869 0.1305 -1.5951 H 0 0 2.4772 -0.9901 -0.2381 H 0 0 1.7078 -1.4706 -3.0777 H 0 0 1.5321 -2.5986 -1.6959 H 0 0 -0.8640 -1.4401 -3.2152 H 0 0 -0.0735 -2.9812 -3.6688 H 0 0 -2.8872 -2.5167 -2.5458 H 0 0 -2.1350 -3.9912 -3.2287 H 0 0 -3.8470 -4.7275 -1.7067 H 0 0 -2.2813 -5.0301 -0.8929 H 0 0 -5.1787 -4.3270 0.1542 H 0 0 -3.8027 -5.0451 1.0467 H 0 0 -5.2200 -3.7460 2.5944 H 0 0 -3.6362 -2.9368 2.4078 H 0 0 -6.4960 -1.6952 2.9997 H 0 0 -4.8332 -1.0744 3.2294 H 0 0 -6.7502 0.0031 1.0924 H 0 0 -6.5655 0.7288 2.7214 H 0 0 -5.8822 2.0335 0.1474 H 0 0 -5.6622 2.7203 1.7887 H 0 0 -4.0641 3.8298 0.3230 H 0 0 -3.1420 2.6946 1.3579 H 0 0 -2.2017 3.6865 -1.1786 H 0 0 -1.3987 2.4066 -0.2520 H 0 0 -1.7359 0.8262 -2.1748 H 0 0 -2.5125 2.1256 -3.0938 H 0 0 -0.0990 0.7295 -3.9165 H 0 0 -0.7855 2.1251 -4.7601 H 0 0 1.3259 3.4000 -4.3758 H 0 0 2.0103 2.0139 -3.5078 H 0 0 3.0507 3.2347 -6.0159 H 0 0 3.7338 1.8262 -5.1675 H 0 0 4.4243 1.6618 -7.4919 H 0 0 3.2108 0.3990 -7.1942 H 0 0 2.7019 3.0110 -8.4340 H 0 0 2.8303 1.5881 -9.2207 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 5 > 1.43581 > 72.67722 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -5.5335 -2.3651 8.0056 N 0 0 -4.7583 -3.1494 7.1789 C 0 0 -3.3213 -2.6847 7.1243 C 0 0 -2.6196 -3.4897 6.1918 O 0 0 -1.2641 -3.0938 6.0689 C 0 0 -0.5775 -4.0079 5.0778 C 0 0 0.7596 -3.6757 4.9135 N 0 0 -1.1598 -4.9206 4.4971 O 0 0 -5.1853 -4.1170 6.5552 O 0 0 1.6377 -4.3603 3.9762 C 0 0 1.5951 -3.6968 2.6053 C 0 0 0.3224 -3.9580 2.0185 O 0 0 0.0658 -3.1354 0.8828 C 0 0 -1.3240 -3.4680 0.3634 C 0 0 -2.2728 -3.1219 1.3731 O 0 0 -3.6156 -3.3401 0.9423 C 0 0 -4.5438 -3.0925 2.1210 C 0 0 -4.4651 -1.7128 2.4771 O 0 0 -5.3593 -1.3875 3.5416 C 0 0 -5.0907 0.0475 3.9630 C 0 0 -3.8207 0.0860 4.6152 O 0 0 -3.4392 1.4170 4.9629 C 0 0 -2.1057 1.3573 5.6903 C 0 0 -1.1156 0.8920 4.7745 O 0 0 0.1673 0.7713 5.3893 C 0 0 1.1252 0.1856 4.3654 C 0 0 1.3753 1.1696 3.3618 O 0 0 2.2263 0.6668 2.3379 C 0 0 2.4827 1.7734 1.3313 C 0 0 3.3075 1.2596 0.2918 O 0 0 3.6038 2.2528 -0.6837 C 0 0 4.4433 1.6205 -1.7800 C 0 0 4.7439 2.6120 -2.7567 O 0 0 5.4943 2.0671 -3.8424 C 0 0 5.7723 3.1731 -4.8469 C 0 0 4.5347 3.5631 -5.4425 O 0 0 4.7230 4.5469 -6.4606 C 0 0 3.3587 4.9530 -6.9954 C 0 0 2.7851 3.8331 -7.6712 O 0 0 1.5086 4.1478 -8.2290 C 0 0 0.9306 2.8876 -8.8549 C 0 0 1.7067 2.5503 -10.0058 O 0 0 1.2286 1.3611 -10.6358 C 0 0 2.1206 1.0644 -11.8344 C 0 0 1.6850 -0.1459 -12.5169 N 0 0 -6.5198 -2.5615 8.1365 H 0 0 -5.1546 -1.5709 8.5109 H 0 0 -3.2965 -1.6350 6.8126 H 0 0 -2.8777 -2.7877 8.1212 H 0 0 -1.2074 -2.0654 5.6968 H 0 0 -0.7567 -3.1717 7.0367 H 0 0 1.1471 -2.8988 5.4414 H 0 0 2.6482 -4.3124 4.3928 H 0 0 1.3268 -5.4083 3.9108 H 0 0 1.7607 -2.6181 2.7005 H 0 0 2.3704 -4.1188 1.9571 H 0 0 0.1106 -2.0827 1.1832 H 0 0 0.8165 -3.3312 0.1101 H 0 0 -1.5286 -2.8967 -0.5485 H 0 0 -1.4043 -4.5406 0.1545 H 0 0 -3.8414 -2.6466 0.1250 H 0 0 -3.7305 -4.3720 0.5934 H 0 0 -5.5740 -3.3425 1.8447 H 0 0 -4.2345 -3.6982 2.9806 H 0 0 -6.3895 -1.4910 3.1853 H 0 0 -5.1884 -2.0679 4.3820 H 0 0 -5.0709 0.7051 3.0868 H 0 0 -5.8626 0.3842 4.6628 H 0 0 -3.3468 2.0114 4.0470 H 0 0 -4.2007 1.8575 5.6154 H 0 0 -1.8298 2.3540 6.0495 H 0 0 -2.1667 0.6655 6.5372 H 0 0 0.5051 1.7617 5.7148 H 0 0 0.0964 0.1016 6.2531 H 0 0 2.0711 -0.0819 4.8483 H 0 0 0.6818 -0.7001 3.8975 H 0 0 3.1750 0.3232 2.7672 H 0 0 1.7542 -0.1886 1.8406 H 0 0 1.5332 2.1324 0.9167 H 0 0 2.9761 2.6204 1.8225 H 0 0 2.6767 2.6554 -1.1094 H 0 0 4.1506 3.0839 -0.2222 H 0 0 5.3704 1.2138 -1.3582 H 0 0 3.8919 0.7910 -2.2392 H 0 0 6.4389 1.6643 -3.4625 H 0 0 4.9133 1.2659 -4.3125 H 0 0 6.2166 4.0413 -4.3481 H 0 0 6.4513 2.8043 -5.6232 H 0 0 5.2300 5.4202 -6.0358 H 0 0 5.3349 4.1186 -7.2628 H 0 0 2.7005 5.2487 -6.1704 H 0 0 3.4676 5.7859 -7.6983 H 0 0 0.8426 4.5036 -7.4354 H 0 0 1.6337 4.9300 -8.9860 H 0 0 0.9672 2.0573 -8.1405 H 0 0 -0.1067 3.0667 -9.1585 H 0 0 1.2618 0.5308 -9.9206 H 0 0 0.1909 1.5111 -10.9565 H 0 0 2.1074 1.9131 -12.5283 H 0 0 3.1592 0.9481 -11.5037 H 0 0 0.7298 -0.0283 -12.8526 H 0 0 2.2622 -0.2949 -13.3438 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 6 > 2.06719 > 73.3086 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.6015 -9.5311 3.6824 N 0 0 -1.2465 -8.4133 4.4054 C 0 0 -0.3741 -7.4669 3.6121 C 0 0 -0.0305 -6.3656 4.4368 O 0 0 0.7923 -5.4355 3.7537 C 0 0 1.1605 -4.3109 4.6981 C 0 0 2.0047 -3.3931 4.0920 N 0 0 0.7521 -4.2451 5.8541 O 0 0 -1.5981 -8.2070 5.5635 O 0 0 2.5526 -2.2490 4.7989 C 0 0 3.0499 -1.1839 3.8342 C 0 0 1.9233 -0.5501 3.2287 O 0 0 2.3237 0.4263 2.2671 C 0 0 1.0895 1.1751 1.7946 C 0 0 0.2802 0.2961 1.0139 O 0 0 -0.8564 0.9722 0.4847 C 0 0 -1.6647 -0.0028 -0.3535 C 0 0 -2.7606 0.6964 -0.9328 O 0 0 -3.4655 -0.1109 -1.8762 C 0 0 -4.5699 0.7277 -2.5000 C 0 0 -3.9600 1.7958 -3.2245 O 0 0 -4.9135 2.5605 -3.9625 C 0 0 -4.2015 3.7836 -4.5189 C 0 0 -3.9655 4.6852 -3.4364 O 0 0 -3.1486 5.7895 -3.8249 C 0 0 -3.0950 6.7734 -2.6666 C 0 0 -2.4244 6.1521 -1.5695 O 0 0 -2.3853 7.0033 -0.4230 C 0 0 -1.7700 6.2268 0.7302 C 0 0 -0.3763 6.0495 0.4723 O 0 0 0.2453 5.2565 1.4842 C 0 0 1.7330 5.1581 1.1872 C 0 0 1.9076 4.4127 -0.0181 O 0 0 3.2826 4.1137 -0.2617 C 0 0 3.3905 3.4003 -1.5994 C 0 0 2.7498 2.1277 -1.4939 O 0 0 2.8298 1.3981 -2.7188 C 0 0 2.0168 0.1212 -2.5814 C 0 0 2.6867 -0.7629 -1.6810 O 0 0 1.9940 -2.0011 -1.5561 C 0 0 2.7804 -2.9244 -0.6413 C 0 0 2.0909 -4.1676 -0.5579 O 0 0 2.7979 -5.1184 0.2362 C 0 0 1.9938 -6.4119 0.2994 C 0 0 1.9834 -7.0805 -0.9981 N 0 0 -2.1881 -10.2516 4.0913 H 0 0 -1.2946 -9.6800 2.7267 H 0 0 0.5305 -7.9979 3.2952 H 0 0 -0.9319 -7.1216 2.7346 H 0 0 1.7123 -5.9259 3.4160 H 0 0 0.2542 -5.0157 2.8964 H 0 0 2.3251 -3.5688 3.1445 H 0 0 1.7787 -1.8492 5.4631 H 0 0 3.3793 -2.6222 5.4122 H 0 0 3.6219 -0.4315 4.3888 H 0 0 3.6918 -1.6234 3.0615 H 0 0 3.0235 1.1312 2.7295 H 0 0 2.8122 -0.0805 1.4278 H 0 0 0.5070 1.5323 2.6511 H 0 0 1.3951 2.0244 1.1780 H 0 0 -1.4742 1.3702 1.2987 H 0 0 -0.5358 1.8185 -0.1357 H 0 0 -1.0311 -0.4332 -1.1367 H 0 0 -2.0327 -0.8271 0.2683 H 0 0 -2.7693 -0.4463 -2.6537 H 0 0 -3.8936 -0.9798 -1.3653 H 0 0 -5.1677 0.1112 -3.1801 H 0 0 -5.2140 1.1521 -1.7220 H 0 0 -5.3008 1.9445 -4.7807 H 0 0 -5.7352 2.8619 -3.3030 H 0 0 -3.2468 3.4983 -4.9752 H 0 0 -4.8340 4.2824 -5.2607 H 0 0 -2.1445 5.4196 -4.0606 H 0 0 -3.5798 6.2772 -4.7058 H 0 0 -2.5473 7.6739 -2.9639 H 0 0 -4.1114 7.0448 -2.3590 H 0 0 -1.7865 7.8903 -0.6571 H 0 0 -3.4050 7.3036 -0.1581 H 0 0 -1.8909 6.7889 1.6625 H 0 0 -2.2494 5.2458 0.8256 H 0 0 0.0944 5.7276 2.4615 H 0 0 -0.2082 4.2590 1.4825 H 0 0 2.1653 6.1552 1.0499 H 0 0 2.2380 4.6472 2.0145 H 0 0 3.8604 5.0439 -0.2884 H 0 0 3.6547 3.4701 0.5434 H 0 0 2.8939 3.9869 -2.3806 H 0 0 4.4445 3.2563 -1.8604 H 0 0 2.4181 2.0061 -3.5319 H 0 0 3.8800 1.1657 -2.9269 H 0 0 1.0200 0.3464 -2.1881 H 0 0 1.9261 -0.3615 -3.5608 H 0 0 0.9924 -1.8329 -1.1448 H 0 0 1.8756 -2.4692 -2.5409 H 0 0 3.7903 -3.0757 -1.0408 H 0 0 2.8757 -2.4786 0.3556 H 0 0 3.7942 -5.2954 -0.1866 H 0 0 2.9173 -4.7188 1.2490 H 0 0 2.4311 -7.0842 1.0447 H 0 0 0.9595 -6.1997 0.5892 H 0 0 2.9373 -7.3102 -1.2737 H 0 0 1.4878 -7.9672 -0.9170 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 7 > 2.6489 > 73.89031 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 4.2746 3.6879 0.6438 N 0 0 3.2778 2.7378 0.6134 C 0 0 3.1091 2.0338 1.9400 C 0 0 2.2180 0.9447 1.7660 O 0 0 1.9719 0.2675 2.9872 C 0 0 1.0937 -0.9331 2.7099 C 0 0 0.7786 -1.6193 3.8734 N 0 0 0.7216 -1.2424 1.5819 O 0 0 2.5973 2.4906 -0.3776 O 0 0 -0.0239 -2.8313 3.8795 C 0 0 -1.5055 -2.5292 3.7137 C 0 0 -1.9767 -1.8701 4.8891 O 0 0 -3.2984 -1.3545 4.7302 C 0 0 -3.2603 0.1591 4.8777 C 0 0 -2.4320 0.6978 3.8480 O 0 0 -2.6104 2.1050 3.6996 C 0 0 -1.5431 2.6391 2.7573 C 0 0 -1.6484 1.9497 1.5145 O 0 0 -0.8999 2.5838 0.4783 C 0 0 -0.7365 1.5930 -0.6630 C 0 0 -2.0325 1.2146 -1.1216 O 0 0 -1.9725 0.2491 -2.1716 C 0 0 -3.3605 -0.3504 -2.3318 C 0 0 -3.6284 -1.1395 -1.1712 O 0 0 -4.9422 -1.6965 -1.1893 C 0 0 -5.1168 -2.5377 0.0659 C 0 0 -4.2817 -3.6894 -0.0519 O 0 0 -4.3571 -4.5287 1.1012 C 0 0 -3.4391 -5.7193 0.8730 C 0 0 -2.0908 -5.2496 0.8730 O 0 0 -1.1715 -6.2587 0.4530 C 0 0 0.2254 -5.6578 0.4474 C 0 0 0.2554 -4.6133 -0.5248 O 0 0 1.5155 -3.9540 -0.5685 C 0 0 1.3883 -2.7550 -1.4924 C 0 0 2.6227 -2.0468 -1.5131 O 0 0 2.5229 -0.8540 -2.2834 C 0 0 3.8641 -0.1416 -2.2748 C 0 0 3.7239 1.0779 -2.9948 O 0 0 4.9305 1.8407 -3.0021 C 0 0 4.6515 3.1606 -3.7046 C 0 0 3.7615 3.9224 -2.8881 O 0 0 3.4200 5.1699 -3.4886 C 0 0 2.4240 5.8971 -2.5926 C 0 0 3.0625 6.3416 -1.3576 N 0 0 4.4956 4.2370 -0.1807 H 0 0 4.8197 3.8767 1.4788 H 0 0 4.0837 1.6695 2.2836 H 0 0 2.6990 2.7474 2.6632 H 0 0 2.9142 -0.0820 3.4243 H 0 0 1.4586 0.9344 3.6885 H 0 0 1.1234 -1.2746 4.7645 H 0 0 0.3219 -3.4709 3.0619 H 0 0 0.1678 -3.3339 4.8328 H 0 0 -1.6751 -1.9008 2.8316 H 0 0 -2.0613 -3.4657 3.5960 H 0 0 -3.7274 -1.6359 3.7607 H 0 0 -3.9227 -1.7865 5.5185 H 0 0 -4.2771 0.5601 4.7995 H 0 0 -2.8301 0.4401 5.8452 H 0 0 -3.6060 2.2826 3.2783 H 0 0 -2.5311 2.6018 4.6727 H 0 0 -1.6837 3.7158 2.6109 H 0 0 -0.5450 2.4539 3.1683 H 0 0 -1.4562 3.4667 0.1456 H 0 0 0.0835 2.8898 0.8495 H 0 0 -0.1706 2.0454 -1.4841 H 0 0 -0.2121 0.7011 -0.3030 H 0 0 -1.6605 0.7505 -3.0934 H 0 0 -1.2531 -0.5375 -1.9173 H 0 0 -4.1140 0.4409 -2.4140 H 0 0 -3.3941 -0.9907 -3.2196 H 0 0 -5.6779 -0.8853 -1.1997 H 0 0 -5.0588 -2.3162 -2.0854 H 0 0 -4.8213 -1.9666 0.9534 H 0 0 -6.1602 -2.8570 0.1600 H 0 0 -4.0395 -3.9601 1.9821 H 0 0 -5.3889 -4.8711 1.2331 H 0 0 -3.5610 -6.4529 1.6763 H 0 0 -3.6660 -6.1873 -0.0918 H 0 0 -1.2167 -7.1057 1.1456 H 0 0 -1.4404 -6.5906 -0.5563 H 0 0 0.4594 -5.2401 1.4321 H 0 0 0.9649 -6.4219 0.1860 H 0 0 1.8119 -3.6233 0.4341 H 0 0 2.2865 -4.6409 -0.9363 H 0 0 1.1275 -3.0856 -2.5049 H 0 0 0.5817 -2.1019 -1.1382 H 0 0 2.2321 -1.0916 -3.3137 H 0 0 1.7512 -0.1984 -1.8626 H 0 0 4.1758 0.0582 -1.2426 H 0 0 4.6304 -0.7716 -2.7415 H 0 0 5.2533 2.0207 -1.9706 H 0 0 5.7053 1.2842 -3.5398 H 0 0 5.5846 3.7173 -3.8404 H 0 0 4.1818 2.9812 -4.6783 H 0 0 4.3239 5.7706 -3.6450 H 0 0 2.9530 4.9820 -4.4624 H 0 0 2.0182 6.7670 -3.1195 H 0 0 1.5940 5.2309 -2.3343 H 0 0 3.8227 6.9846 -1.5759 H 0 0 2.3916 6.8697 -0.8013 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 8 > 2.96536 > 74.20677 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.0111 -5.5521 5.6265 N 0 0 -0.0014 -4.6166 5.5694 C 0 0 -0.3661 -3.4269 4.7111 C 0 0 0.7288 -2.5258 4.6927 O 0 0 0.4409 -1.3698 3.9242 C 0 0 1.6431 -0.4522 3.9341 C 0 0 2.1034 -0.1813 5.2112 N 0 0 2.1004 0.0194 2.8958 O 0 0 1.0736 -4.7333 6.1507 O 0 0 3.2392 0.6836 5.4843 C 0 0 2.7949 2.1042 5.8033 C 0 0 2.3470 2.7335 4.6035 O 0 0 1.8954 4.0674 4.8419 C 0 0 1.4256 4.6585 3.5228 C 0 0 0.2466 3.9637 3.1161 O 0 0 -0.2571 4.4521 1.8725 C 0 0 -1.4841 3.6354 1.5018 C 0 0 -1.0627 2.3054 1.1965 O 0 0 -2.1651 1.4598 0.8887 C 0 0 -1.6431 0.0564 0.6360 C 0 0 -2.7491 -0.8078 0.4006 O 0 0 -2.3361 -2.1658 0.2427 C 0 0 -3.5658 -3.0144 -0.0397 C 0 0 -4.0629 -2.6669 -1.3321 O 0 0 -5.1959 -3.4559 -1.6977 C 0 0 -5.6568 -3.0156 -3.0783 C 0 0 -4.6483 -3.3782 -4.0213 O 0 0 -4.9726 -2.9516 -5.3452 C 0 0 -3.8020 -3.3000 -6.2510 C 0 0 -2.6929 -2.4858 -5.8696 O 0 0 -1.5147 -2.8002 -6.6111 C 0 0 -0.3805 -1.9341 -6.0856 C 0 0 -0.0990 -2.3360 -4.7445 O 0 0 0.9503 -1.5686 -4.1657 C 0 0 1.1253 -2.0080 -2.7219 C 0 0 2.1768 -1.2516 -2.1331 O 0 0 2.3637 -1.5891 -0.7577 C 0 0 3.5208 -0.7668 -0.2139 C 0 0 3.1159 0.6015 -0.1625 O 0 0 4.1420 1.4383 0.3725 C 0 0 3.6422 2.8737 0.3599 C 0 0 3.5793 3.3166 -0.9970 O 0 0 3.1460 4.6731 -1.0928 C 0 0 3.1128 5.0582 -2.5654 C 0 0 2.6714 6.4355 -2.7276 N 0 0 -0.9030 -6.4035 6.1678 H 0 0 -1.8916 -5.4316 5.1361 H 0 0 -0.5851 -3.7740 3.6950 H 0 0 -1.2497 -2.9398 5.1387 H 0 0 0.2321 -1.6605 2.8896 H 0 0 -0.4175 -0.8308 4.3402 H 0 0 1.6343 -0.6098 6.0039 H 0 0 3.7606 0.2518 6.3440 H 0 0 3.9096 0.6723 4.6183 H 0 0 1.9879 2.1002 6.5454 H 0 0 3.6450 2.6692 6.2021 H 0 0 1.0709 4.0438 5.5631 H 0 0 2.7215 4.6632 5.2444 H 0 0 1.1938 5.7212 3.6515 H 0 0 2.1980 4.5393 2.7553 H 0 0 -0.5286 5.5075 1.9812 H 0 0 0.5153 4.3454 1.1043 H 0 0 -2.1887 3.6075 2.3409 H 0 0 -1.9722 4.0697 0.6229 H 0 0 -2.8774 1.4472 1.7224 H 0 0 -2.6919 1.8322 0.0024 H 0 0 -0.9697 0.0529 -0.2294 H 0 0 -1.0723 -0.2866 1.5050 H 0 0 -1.6287 -2.2325 -0.5907 H 0 0 -1.8532 -2.5059 1.1652 H 0 0 -3.2938 -4.0752 -0.0275 H 0 0 -4.3442 -2.8224 0.7070 H 0 0 -4.9075 -4.5130 -1.7113 H 0 0 -5.9983 -3.3001 -0.9689 H 0 0 -6.5943 -3.5173 -3.3404 H 0 0 -5.7988 -1.9292 -3.1013 H 0 0 -5.8777 -3.4692 -5.6804 H 0 0 -5.1428 -1.8691 -5.3454 H 0 0 -3.5340 -4.3560 -6.1338 H 0 0 -4.0585 -3.0957 -7.2958 H 0 0 -1.2746 -3.8607 -6.4751 H 0 0 -1.6879 -2.5925 -7.6722 H 0 0 0.5138 -2.0718 -6.7026 H 0 0 -0.6748 -0.8786 -6.0896 H 0 0 1.8813 -1.7216 -4.7241 H 0 0 0.7074 -0.4999 -4.2033 H 0 0 0.1912 -1.8495 -2.1709 H 0 0 1.3611 -3.0782 -2.6803 H 0 0 1.4438 -1.3662 -0.2052 H 0 0 2.5955 -2.6564 -0.6741 H 0 0 3.7780 -1.1088 0.7943 H 0 0 4.3945 -0.8572 -0.8688 H 0 0 4.3603 1.1292 1.4003 H 0 0 5.0438 1.3421 -0.2424 H 0 0 2.6425 2.9328 0.8032 H 0 0 4.3346 3.5128 0.9181 H 0 0 2.1475 4.7684 -0.6515 H 0 0 3.8422 5.3175 -0.5428 H 0 0 4.1067 4.9274 -3.0087 H 0 0 2.4394 4.3869 -3.1100 H 0 0 3.3183 7.0627 -2.2515 H 0 0 2.7031 6.6876 -3.7146 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 9 > 3.04245999999999 > 74.28387 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.7328 -6.1742 3.3220 N 0 0 2.2150 -6.0178 4.6012 C 0 0 2.6574 -4.6106 4.9119 C 0 0 1.6246 -4.0518 5.7091 O 0 0 1.8638 -2.6847 5.9987 C 0 0 0.7387 -2.1721 6.8720 C 0 0 0.8156 -0.7998 7.0558 N 0 0 -0.1284 -2.9029 7.3443 O 0 0 2.2597 -6.9192 5.4341 O 0 0 -0.1674 -0.0510 7.8208 C 0 0 -1.3955 0.2709 6.9803 C 0 0 -1.0199 1.1935 5.9582 O 0 0 -2.0935 1.4531 5.0612 C 0 0 -1.6145 2.4315 4.0034 C 0 0 -2.6610 2.6301 3.0597 O 0 0 -2.2738 3.5276 2.0261 C 0 0 -3.3833 3.5875 0.9909 C 0 0 -2.9494 4.4112 -0.0843 O 0 0 -3.9131 4.4721 -1.1354 C 0 0 -3.3005 5.2386 -2.2965 C 0 0 -2.1835 4.4919 -2.7795 O 0 0 -1.5709 5.1110 -3.9099 C 0 0 -0.3004 4.3429 -4.2393 C 0 0 -0.6610 3.0389 -4.6947 O 0 0 0.4856 2.2429 -4.9755 C 0 0 0.0219 0.8605 -5.3991 C 0 0 1.1628 0.0408 -5.6293 O 0 0 0.7889 -1.3053 -5.9240 C 0 0 2.0480 -2.1309 -6.1343 C 0 0 2.7561 -2.2010 -4.8959 O 0 0 3.8254 -3.1454 -4.9491 C 0 0 4.6188 -3.0604 -3.6546 C 0 0 3.7666 -3.4234 -2.5680 O 0 0 4.4871 -3.5189 -1.3379 C 0 0 3.4845 -3.6348 -0.2001 C 0 0 2.8743 -2.3558 -0.0184 O 0 0 1.9076 -2.3671 1.0326 C 0 0 1.3985 -0.9470 1.2246 C 0 0 0.6305 -0.5800 0.0776 O 0 0 0.2283 0.7901 0.1276 C 0 0 -0.6186 1.0876 -1.0996 C 0 0 -1.8934 0.4679 -0.9249 O 0 0 -2.7158 0.6116 -2.0817 C 0 0 -4.0992 0.0688 -1.7522 C 0 0 -4.9876 0.1964 -2.8978 N 0 0 1.3916 -7.0750 3.0024 H 0 0 1.6911 -5.4111 2.6544 H 0 0 3.5979 -4.6487 5.4714 H 0 0 2.8018 -4.0292 3.9958 H 0 0 2.8098 -2.5708 6.5397 H 0 0 1.8906 -2.1047 5.0693 H 0 0 1.5706 -0.2799 6.6174 H 0 0 -0.4547 -0.6455 8.6940 H 0 0 0.3257 0.8665 8.1572 H 0 0 -1.8072 -0.6392 6.5288 H 0 0 -2.1620 0.7341 7.6113 H 0 0 -2.4225 0.5210 4.5860 H 0 0 -2.9485 1.8734 5.6039 H 0 0 -1.3380 3.3847 4.4696 H 0 0 -0.7240 2.0326 3.5026 H 0 0 -2.0909 4.5249 2.4434 H 0 0 -1.3440 3.1892 1.5543 H 0 0 -3.6077 2.5770 0.6290 H 0 0 -4.2980 3.9955 1.4366 H 0 0 -4.1733 3.4562 -1.4517 H 0 0 -4.8111 4.9842 -0.7741 H 0 0 -4.0377 5.3600 -3.0973 H 0 0 -2.9523 6.2218 -1.9612 H 0 0 -2.2706 5.0812 -4.7523 H 0 0 -1.3216 6.1508 -3.6721 H 0 0 0.2560 4.8606 -5.0278 H 0 0 0.3261 4.2509 -3.3446 H 0 0 1.0797 2.7036 -5.7736 H 0 0 1.1214 2.1659 -4.0851 H 0 0 -0.6059 0.4245 -4.6140 H 0 0 -0.5832 0.9272 -6.3110 H 0 0 0.2119 -1.7092 -5.0841 H 0 0 0.1766 -1.3211 -6.8322 H 0 0 1.7737 -3.1391 -6.4640 H 0 0 2.6966 -1.6618 -6.8823 H 0 0 3.4022 -4.1491 -5.0677 H 0 0 4.4783 -2.9189 -5.7992 H 0 0 5.4751 -3.7423 -3.6995 H 0 0 4.9726 -2.0358 -3.4945 H 0 0 5.1212 -4.4109 -1.3737 H 0 0 5.1107 -2.6274 -1.2038 H 0 0 2.7118 -4.3745 -0.4369 H 0 0 4.0015 -3.9187 0.7228 H 0 0 1.0874 -3.0384 0.7557 H 0 0 2.3781 -2.7172 1.9569 H 0 0 0.7609 -0.8944 2.1136 H 0 0 2.2421 -0.2559 1.3343 H 0 0 -0.3464 0.9625 1.0439 H 0 0 1.1212 1.4242 0.1236 H 0 0 -0.7615 2.1688 -1.2006 H 0 0 -0.1393 0.6908 -2.0015 H 0 0 -2.7755 1.6681 -2.3659 H 0 0 -2.2708 0.0467 -2.9085 H 0 0 -4.0263 -0.9816 -1.4476 H 0 0 -4.5179 0.6114 -0.8974 H 0 0 -4.6109 -0.3297 -3.6852 H 0 0 -5.8884 -0.2263 -2.6767 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 10 > 3.29095 > 74.53236 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 6.4583 -1.9282 3.0137 N 0 0 5.2309 -1.6202 2.4691 C 0 0 4.0856 -1.9675 3.3925 C 0 0 2.8636 -1.7608 2.7034 O 0 0 1.7437 -1.9812 3.5442 C 0 0 0.4780 -1.8748 2.7207 C 0 0 -0.6552 -2.0504 3.5011 N 0 0 0.4807 -1.6632 1.5112 O 0 0 5.0820 -1.1159 1.3600 O 0 0 -1.9989 -2.0538 2.9503 C 0 0 -2.5073 -0.6484 2.6634 C 0 0 -2.6979 0.0478 3.8950 O 0 0 -3.3044 1.3196 3.6846 C 0 0 -3.3698 2.0635 5.0077 C 0 0 -4.0679 3.2877 4.8045 O 0 0 -4.0715 4.1013 5.9782 C 0 0 -4.9505 5.3160 5.7212 C 0 0 -4.3341 6.1209 4.7162 O 0 0 -5.1085 7.2841 4.4168 C 0 0 -4.4382 8.0188 3.2663 C 0 0 -4.5722 7.2162 2.0936 O 0 0 -3.8934 7.7822 0.9722 C 0 0 -4.0085 6.8059 -0.1881 C 0 0 -3.3009 5.6198 0.1703 O 0 0 -3.3540 4.6270 -0.8469 C 0 0 -2.7001 3.3702 -0.3007 C 0 0 -2.7047 2.3582 -1.3022 O 0 0 -2.1702 1.1400 -0.7958 C 0 0 -2.1050 0.1095 -1.9082 C 0 0 -1.5146 -1.0722 -1.3774 O 0 0 -1.4039 -2.1044 -2.3565 C 0 0 -0.6769 -3.2811 -1.7244 C 0 0 0.6799 -2.8965 -1.4978 O 0 0 1.4399 -3.9469 -0.8998 C 0 0 2.8604 -3.4473 -0.6877 C 0 0 3.4765 -3.2872 -1.9662 O 0 0 4.8278 -2.8397 -1.8519 C 0 0 5.3964 -2.6630 -3.2507 C 0 0 5.5039 -3.9490 -3.8613 O 0 0 6.0369 -3.8648 -5.1838 C 0 0 6.0567 -5.2628 -5.7807 C 0 0 4.7071 -5.6708 -6.0077 O 0 0 4.6339 -6.9910 -6.5438 C 0 0 3.1717 -7.3550 -6.7711 C 0 0 2.4731 -7.5002 -5.4974 N 0 0 7.3154 -1.7474 2.5020 H 0 0 6.5553 -2.3445 3.9343 H 0 0 4.1707 -3.0175 3.6938 H 0 0 4.1398 -1.3199 4.2749 H 0 0 1.7902 -2.9842 3.9837 H 0 0 1.7195 -1.2263 4.3380 H 0 0 -0.5523 -2.2041 4.5000 H 0 0 -1.9867 -2.6420 2.0265 H 0 0 -2.6389 -2.5548 3.6837 H 0 0 -1.7943 -0.0939 2.0442 H 0 0 -3.4648 -0.7159 2.1343 H 0 0 -2.7247 1.9042 2.9600 H 0 0 -4.3135 1.1875 3.2761 H 0 0 -3.8903 1.4572 5.7584 H 0 0 -2.3553 2.2569 5.3765 H 0 0 -4.4709 3.5282 6.8221 H 0 0 -3.0435 4.4119 6.1958 H 0 0 -5.9386 4.9985 5.3696 H 0 0 -5.0564 5.9012 6.6409 H 0 0 -6.1231 6.9818 4.1335 H 0 0 -5.1471 7.9271 5.3024 H 0 0 -4.9262 8.9846 3.0989 H 0 0 -3.3751 8.1723 3.4827 H 0 0 -4.3567 8.7393 0.7112 H 0 0 -2.8394 7.9385 1.2289 H 0 0 -5.0594 6.5554 -0.3715 H 0 0 -3.5667 7.2381 -1.0921 H 0 0 -4.3929 4.4162 -1.1269 H 0 0 -2.8264 4.9764 -1.7419 H 0 0 -1.6699 3.5877 0.0066 H 0 0 -3.2457 3.0275 0.5872 H 0 0 -1.1674 1.3063 -0.3834 H 0 0 -2.8077 0.7677 0.0138 H 0 0 -3.1114 -0.1042 -2.2869 H 0 0 -1.5042 0.4927 -2.7414 H 0 0 -2.4071 -2.4082 -2.6732 H 0 0 -0.8409 -1.7288 -3.2184 H 0 0 -1.1396 -3.5478 -0.7675 H 0 0 -0.7010 -4.1418 -2.4013 H 0 0 0.9926 -4.2158 0.0632 H 0 0 1.4359 -4.8171 -1.5657 H 0 0 2.8522 -2.4809 -0.1721 H 0 0 3.4277 -4.1763 -0.0993 H 0 0 4.8494 -1.8817 -1.3225 H 0 0 5.4063 -3.5850 -1.2947 H 0 0 4.7320 -2.0338 -3.8536 H 0 0 6.3891 -2.2039 -3.1939 H 0 0 5.4057 -3.2025 -5.7872 H 0 0 7.0550 -3.4638 -5.1362 H 0 0 6.5961 -5.2540 -6.7338 H 0 0 6.5353 -5.9662 -5.0899 H 0 0 5.1654 -7.0175 -7.5021 H 0 0 5.1113 -7.7018 -5.8587 H 0 0 2.6752 -6.5770 -7.3609 H 0 0 3.1073 -8.2998 -7.3200 H 0 0 2.5165 -6.6213 -4.9829 H 0 0 1.4856 -7.6811 -5.6730 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 11 > 3.4332 > 74.67461 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.9687 -2.1450 2.9478 N 0 0 -3.2766 -1.5355 3.9711 C 0 0 -2.7638 -2.5255 4.9923 C 0 0 -2.0118 -1.8198 5.9650 O 0 0 -1.5222 -2.6776 6.9827 C 0 0 -0.6426 -1.8658 7.9094 C 0 0 -0.0302 -2.6613 8.8675 N 0 0 -0.4963 -0.6515 7.7958 O 0 0 -3.0941 -0.3237 4.0465 O 0 0 0.9379 -2.1442 9.8237 C 0 0 2.3540 -2.2326 9.2669 C 0 0 2.4648 -1.3269 8.1721 O 0 0 3.6947 -1.4667 7.4636 C 0 0 3.5950 -0.6246 6.2010 C 0 0 2.5892 -1.2047 5.3682 O 0 0 2.3596 -0.4407 4.1905 C 0 0 1.2466 -1.1056 3.3979 C 0 0 0.9821 -0.3322 2.2320 O 0 0 -0.0471 -0.9151 1.4407 C 0 0 -0.3204 -0.0231 0.2414 C 0 0 -1.3634 -0.6153 -0.5248 O 0 0 -1.6948 0.1632 -1.6751 C 0 0 -2.8160 -0.5478 -2.4175 C 0 0 -2.2860 -1.7439 -2.9898 O 0 0 -3.3010 -2.5381 -3.6064 C 0 0 -2.6310 -3.7426 -4.2487 C 0 0 -1.9051 -3.2880 -5.3908 O 0 0 -1.0844 -4.3141 -5.9499 C 0 0 -0.3929 -3.7500 -7.1814 C 0 0 0.4521 -2.6790 -6.7634 O 0 0 1.1443 -2.0758 -7.8569 C 0 0 1.7872 -0.7960 -7.3461 C 0 0 0.7388 0.1347 -7.0723 O 0 0 1.2166 1.3138 -6.4371 C 0 0 0.0407 2.2541 -6.2331 C 0 0 0.4862 3.4013 -5.5195 O 0 0 -0.5638 4.3538 -5.3410 C 0 0 -0.0493 5.4672 -4.4432 C 0 0 0.1135 4.9333 -3.1286 O 0 0 0.6403 5.8998 -2.2198 C 0 0 0.7877 5.2402 -0.8576 C 0 0 1.8091 4.2461 -0.9482 O 0 0 2.0232 3.5880 0.2997 C 0 0 3.1031 2.5341 0.0967 C 0 0 3.3933 1.8468 1.3454 N 0 0 -4.3684 -1.5989 2.1919 H 0 0 -4.1028 -3.1501 2.9056 H 0 0 -3.6181 -3.0250 5.4625 H 0 0 -2.1291 -3.2625 4.4876 H 0 0 -2.3563 -3.0951 7.5570 H 0 0 -0.9259 -3.4852 6.5431 H 0 0 -0.2276 -3.6576 8.8873 H 0 0 0.6793 -1.1059 10.0569 H 0 0 0.8476 -2.7485 10.7313 H 0 0 3.0789 -1.9490 10.0373 H 0 0 2.5652 -3.2553 8.9332 H 0 0 4.5170 -1.1171 8.0960 H 0 0 3.8505 -2.5189 7.1997 H 0 0 3.3085 0.4029 6.4517 H 0 0 4.5517 -0.6241 5.6683 H 0 0 2.0722 0.5849 4.4512 H 0 0 3.2747 -0.3922 3.5891 H 0 0 1.5440 -2.1235 3.1180 H 0 0 0.3420 -1.1796 4.0138 H 0 0 0.2574 -1.9134 1.1039 H 0 0 -0.9616 -1.0287 2.0339 H 0 0 -0.6178 0.9776 0.5765 H 0 0 0.5859 0.0802 -0.3670 H 0 0 -2.0294 1.1560 -1.3561 H 0 0 -0.8096 0.2570 -2.3142 H 0 0 -3.6273 -0.8033 -1.7264 H 0 0 -3.2003 0.0917 -3.2191 H 0 0 -4.0095 -2.8696 -2.8400 H 0 0 -3.8223 -1.9389 -4.3613 H 0 0 -1.9430 -4.2170 -3.5398 H 0 0 -3.3852 -4.4664 -4.5744 H 0 0 -0.3406 -4.6188 -5.2051 H 0 0 -1.7049 -5.1733 -6.2261 H 0 0 0.2084 -4.5253 -7.6677 H 0 0 -1.1382 -3.3633 -7.8856 H 0 0 1.9082 -2.7708 -8.2201 H 0 0 0.4372 -1.8475 -8.6626 H 0 0 2.3528 -0.9924 -6.4281 H 0 0 2.4504 -0.3735 -8.1081 H 0 0 1.6703 1.0630 -5.4709 H 0 0 1.9834 1.7968 -7.0543 H 0 0 -0.3765 2.5474 -7.2039 H 0 0 -0.7508 1.7462 -5.6687 H 0 0 -0.8474 4.7585 -6.3183 H 0 0 -1.4277 3.8630 -4.8782 H 0 0 0.9162 5.8364 -4.8069 H 0 0 -0.7730 6.2886 -4.4115 H 0 0 1.6150 6.2428 -2.5844 H 0 0 -0.0489 6.7483 -2.1523 H 0 0 1.0731 5.9881 -0.1102 H 0 0 -0.1526 4.7611 -0.5624 H 0 0 2.3411 4.3241 1.0478 H 0 0 1.0887 3.1209 0.6326 H 0 0 2.7827 1.8127 -0.6637 H 0 0 4.0151 3.0048 -0.2870 H 0 0 2.5503 1.3883 1.6890 H 0 0 4.0717 1.1056 1.1751 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 12 > 3.46549 > 74.7069 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.5971 -6.2999 4.8652 N 0 0 -1.8619 -5.2794 5.4279 C 0 0 -0.5717 -5.0210 4.6834 C 0 0 0.1279 -3.9715 5.3310 O 0 0 1.3635 -3.6919 4.6935 C 0 0 2.0474 -2.5589 5.4287 C 0 0 3.3518 -2.3756 4.9936 N 0 0 1.4888 -1.8971 6.2997 O 0 0 -2.2123 -4.6504 6.4222 O 0 0 4.2328 -1.3536 5.5349 C 0 0 4.2445 -0.1077 4.6604 C 0 0 2.9643 0.5169 4.7290 O 0 0 2.9202 1.7300 3.9787 C 0 0 1.4745 2.1928 3.9090 C 0 0 0.7443 1.2487 3.1241 O 0 0 -0.6232 1.6160 2.9874 C 0 0 -1.3454 0.5180 2.2251 C 0 0 -2.7117 0.8889 2.0781 O 0 0 -3.4741 -0.1363 1.4399 C 0 0 -4.9070 0.3518 1.2957 C 0 0 -4.9375 1.3725 0.2969 O 0 0 -6.2476 1.9194 0.1380 C 0 0 -6.2131 2.9250 -1.0021 C 0 0 -6.0374 2.2082 -2.2248 O 0 0 -5.9757 3.0830 -3.3519 C 0 0 -5.7903 2.2373 -4.6020 C 0 0 -4.4930 1.6433 -4.5524 O 0 0 -4.2460 0.8061 -5.6828 C 0 0 -2.8633 0.1942 -5.5245 C 0 0 -1.8912 1.2268 -5.6923 O 0 0 -0.5733 0.7575 -5.4304 C 0 0 0.4064 1.8913 -5.6793 C 0 0 1.7131 1.4479 -5.3311 O 0 0 2.6983 2.4503 -5.5845 C 0 0 4.0342 1.9525 -5.0562 C 0 0 3.9655 1.9299 -3.6298 O 0 0 5.1903 1.4905 -3.0419 C 0 0 5.0226 1.5058 -1.5308 C 0 0 4.1229 0.4579 -1.1656 O 0 0 3.8246 0.4804 0.2310 C 0 0 2.9349 -0.7092 0.5534 C 0 0 3.7204 -1.8973 0.4463 O 0 0 2.9476 -3.0671 0.7096 C 0 0 3.8475 -4.2933 0.6188 C 0 0 4.7908 -4.3275 1.7326 N 0 0 -3.4866 -6.5827 5.2629 H 0 0 -2.2841 -6.8039 4.0415 H 0 0 0.0302 -5.9367 4.6902 H 0 0 -0.8080 -4.7357 3.6522 H 0 0 2.0062 -4.5790 4.7142 H 0 0 1.1881 -3.3792 3.6591 H 0 0 3.7182 -2.9707 4.2570 H 0 0 3.9058 -1.1059 6.5503 H 0 0 5.2351 -1.7903 5.5820 H 0 0 5.0065 0.5893 5.0268 H 0 0 4.4696 -0.3708 3.6201 H 0 0 3.5362 2.4829 4.4814 H 0 0 3.3076 1.5535 2.9704 H 0 0 1.0386 2.2367 4.9133 H 0 0 1.4198 3.1796 3.4371 H 0 0 -1.0836 1.7487 3.9739 H 0 0 -0.7047 2.5675 2.4487 H 0 0 -0.8856 0.3772 1.2397 H 0 0 -1.2639 -0.4297 2.7712 H 0 0 -3.0406 -0.3506 0.4565 H 0 0 -3.4505 -1.0388 2.0601 H 0 0 -5.5508 -0.4762 0.9801 H 0 0 -5.2695 0.7625 2.2448 H 0 0 -6.9531 1.1118 -0.0880 H 0 0 -6.5416 2.4185 1.0675 H 0 0 -7.1585 3.4766 -1.0411 H 0 0 -5.3804 3.6249 -0.8704 H 0 0 -6.9091 3.6516 -3.4214 H 0 0 -5.1313 3.7701 -3.2272 H 0 0 -6.5475 1.4462 -4.6416 H 0 0 -5.8661 2.8673 -5.4946 H 0 0 -5.0004 0.0128 -5.7180 H 0 0 -4.2985 1.4098 -6.5956 H 0 0 -2.7571 -0.2482 -4.5273 H 0 0 -2.7030 -0.5737 -6.2886 H 0 0 -0.4961 0.4165 -4.3909 H 0 0 -0.3352 -0.0930 -6.0805 H 0 0 0.3732 2.1906 -6.7337 H 0 0 0.1325 2.7639 -5.0742 H 0 0 2.7620 2.6234 -6.6639 H 0 0 2.4131 3.3789 -5.0768 H 0 0 4.2396 0.9405 -5.4226 H 0 0 4.8346 2.6309 -5.3698 H 0 0 5.4162 0.4777 -3.3938 H 0 0 5.9956 2.1732 -3.3333 H 0 0 5.9887 1.3312 -1.0455 H 0 0 4.6124 2.4680 -1.2035 H 0 0 4.7576 0.4260 0.8033 H 0 0 3.2988 1.4117 0.4663 H 0 0 2.5528 -0.6233 1.5760 H 0 0 2.0975 -0.7636 -0.1512 H 0 0 2.4822 -2.9950 1.6985 H 0 0 2.1552 -3.1455 -0.0437 H 0 0 3.2380 -5.2026 0.6387 H 0 0 4.4143 -4.2769 -0.3179 H 0 0 4.2793 -4.3883 2.6119 H 0 0 5.3536 -5.1751 1.6719 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 13 > 3.46961 > 74.71102 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.7368 -7.0563 4.0324 N 0 0 1.6357 -6.4647 3.4592 C 0 0 1.3434 -5.0873 3.9954 C 0 0 1.9637 -4.1790 3.0997 O 0 0 1.7203 -2.8317 3.4663 C 0 0 2.4108 -1.9217 2.4723 C 0 0 2.1260 -0.5880 2.7212 N 0 0 3.1268 -2.3398 1.5668 O 0 0 0.9561 -6.9856 2.5784 O 0 0 2.5992 0.4941 1.8759 C 0 0 2.9520 1.7278 2.6922 C 0 0 1.7628 2.2275 3.3029 O 0 0 1.9662 3.5096 3.8959 C 0 0 0.6971 3.9109 4.6312 C 0 0 -0.3642 4.0141 3.6825 O 0 0 -1.5598 4.5256 4.2722 C 0 0 -2.6946 4.3582 3.2744 C 0 0 -2.4310 5.1788 2.1364 O 0 0 -3.4347 5.0289 1.1379 C 0 0 -3.0266 5.8269 -0.0883 C 0 0 -4.0084 5.6365 -1.1013 O 0 0 -3.6365 6.2714 -2.3247 C 0 0 -4.7092 5.9877 -3.3643 C 0 0 -4.7060 4.5871 -3.6422 O 0 0 -5.5816 4.2548 -4.7198 C 0 0 -5.6102 2.7416 -4.8667 C 0 0 -4.3078 2.2978 -5.2475 O 0 0 -4.2640 0.8837 -5.4440 C 0 0 -2.8172 0.4802 -5.6809 C 0 0 -2.1084 0.6287 -4.4496 O 0 0 -0.7222 0.3155 -4.5894 C 0 0 -0.0621 0.4682 -3.2281 C 0 0 -0.5086 -0.5982 -2.3889 O 0 0 -0.0119 -0.4679 -1.0562 C 0 0 -0.4596 -1.6810 -0.2564 C 0 0 0.2928 -2.8108 -0.7000 O 0 0 -0.0838 -4.0044 -0.0132 C 0 0 0.8240 -5.1318 -0.4782 C 0 0 2.1490 -4.8644 -0.0170 O 0 0 3.0596 -5.9002 -0.3846 C 0 0 4.4665 -5.4678 -0.0019 C 0 0 4.5914 -5.4897 1.4211 O 0 0 5.8983 -5.0897 1.8356 C 0 0 6.0050 -5.1904 3.3522 C 0 0 5.2007 -4.1581 3.9968 N 0 0 3.0380 -7.9820 3.7466 H 0 0 3.2924 -6.5977 4.7472 H 0 0 0.2584 -4.9379 4.0132 H 0 0 1.7452 -4.9657 5.0069 H 0 0 0.6438 -2.6276 3.4498 H 0 0 2.1238 -2.6329 4.4653 H 0 0 1.4741 -0.3538 3.4646 H 0 0 3.4664 0.1564 1.2999 H 0 0 1.7843 0.7188 1.1803 H 0 0 3.6834 1.4853 3.4713 H 0 0 3.3735 2.4905 2.0277 H 0 0 2.8055 3.4655 4.5984 H 0 0 2.1874 4.2325 3.1027 H 0 0 0.4319 3.1487 5.3723 H 0 0 0.8455 4.8745 5.1306 H 0 0 -1.7916 3.9712 5.1883 H 0 0 -1.4072 5.5841 4.5098 H 0 0 -2.7593 3.3116 2.9552 H 0 0 -3.6427 4.6630 3.7303 H 0 0 -3.5502 3.9718 0.8688 H 0 0 -4.3994 5.3846 1.5186 H 0 0 -2.9446 6.8913 0.1613 H 0 0 -2.0446 5.4882 -0.4404 H 0 0 -3.5486 7.3508 -2.1615 H 0 0 -2.6735 5.8694 -2.6599 H 0 0 -5.6971 6.2696 -2.9837 H 0 0 -4.4925 6.5473 -4.2808 H 0 0 -6.5895 4.6262 -4.5049 H 0 0 -5.2045 4.7196 -5.6376 H 0 0 -5.8798 2.2752 -3.9124 H 0 0 -6.3353 2.4543 -5.6357 H 0 0 -4.6577 0.3780 -4.5549 H 0 0 -4.8742 0.6273 -6.3164 H 0 0 -2.7686 -0.5666 -5.9989 H 0 0 -2.3596 1.1217 -6.4423 H 0 0 -0.6183 -0.7126 -4.9540 H 0 0 -0.2677 1.0104 -5.3035 H 0 0 1.0265 0.4074 -3.3319 H 0 0 -0.3382 1.4276 -2.7758 H 0 0 1.0821 -0.4081 -1.0809 H 0 0 -0.4233 0.4441 -0.6105 H 0 0 -0.2654 -1.5161 0.8085 H 0 0 -1.5270 -1.8729 -0.4127 H 0 0 0.0209 -3.8514 1.0658 H 0 0 -1.1262 -4.2420 -0.2506 H 0 0 0.4783 -6.0847 -0.0644 H 0 0 0.8313 -5.1861 -1.5726 H 0 0 2.7817 -6.8212 0.1394 H 0 0 3.0096 -6.0612 -1.4671 H 0 0 5.1941 -6.1624 -0.4356 H 0 0 4.6642 -4.4526 -0.3642 H 0 0 6.6373 -5.7608 1.3822 H 0 0 6.1013 -4.0670 1.4956 H 0 0 5.6638 -6.1739 3.6919 H 0 0 7.0485 -5.0629 3.6568 H 0 0 4.2258 -4.2658 3.7204 H 0 0 5.2286 -4.2891 5.0070 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 14 > 3.58215 > 74.82356 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.6654 -4.9811 7.1378 N 0 0 -3.0947 -4.0086 6.3469 C 0 0 -1.8408 -4.4913 5.6545 C 0 0 -1.3608 -3.4511 4.8207 O 0 0 -0.1527 -3.8079 4.1682 C 0 0 0.2058 -2.6949 3.2087 C 0 0 1.5081 -2.8078 2.7433 N 0 0 -0.5832 -1.8053 2.8986 O 0 0 -3.5513 -2.8764 6.2185 O 0 0 2.1056 -1.8296 1.8493 C 0 0 2.7089 -0.6607 2.6191 C 0 0 1.6591 0.0306 3.2883 O 0 0 2.0636 1.2940 3.8048 C 0 0 0.9860 1.7717 4.7661 C 0 0 -0.2476 1.8965 4.0566 O 0 0 -1.2915 2.3832 4.9011 C 0 0 -2.5998 2.3537 4.1270 C 0 0 -3.0627 1.0019 4.0532 O 0 0 -4.2915 0.9127 3.3298 C 0 0 -4.8324 -0.5060 3.4269 C 0 0 -3.9759 -1.3806 2.6938 O 0 0 -4.5530 -2.6793 2.5376 C 0 0 -3.5522 -3.5655 1.8152 C 0 0 -3.3382 -3.0260 0.5125 O 0 0 -2.2516 -3.6613 -0.1606 C 0 0 -2.0569 -2.9647 -1.4972 C 0 0 -1.6429 -1.6216 -1.2418 O 0 0 -1.4721 -0.8788 -2.4480 C 0 0 -1.1764 0.5667 -2.0830 C 0 0 0.1265 0.6376 -1.5020 O 0 0 0.5014 1.9878 -1.2260 C 0 0 1.8597 1.9908 -0.5443 C 0 0 2.8442 1.5431 -1.4770 O 0 0 4.1655 1.6680 -0.9488 C 0 0 5.1520 1.1067 -1.9605 C 0 0 5.1285 1.9379 -3.1200 O 0 0 6.0973 1.5341 -4.0890 C 0 0 5.8618 2.3485 -5.3506 C 0 0 4.6479 1.8883 -5.9443 O 0 0 4.2489 2.6942 -7.0520 C 0 0 2.9733 2.1019 -7.6306 C 0 0 1.9438 2.2082 -6.6471 O 0 0 0.7039 1.6781 -7.1117 C 0 0 -0.2996 1.6864 -5.9652 C 0 0 -0.6609 3.0513 -5.5958 N 0 0 -4.5136 -4.7949 7.6623 H 0 0 -3.2674 -5.9105 7.2264 H 0 0 -1.0917 -4.7460 6.4125 H 0 0 -2.0822 -5.3738 5.0518 H 0 0 0.6460 -3.9330 4.9072 H 0 0 -0.2847 -4.7310 3.5935 H 0 0 2.0841 -3.5859 3.0510 H 0 0 2.8795 -2.3457 1.2734 H 0 0 1.3299 -1.4723 1.1628 H 0 0 3.4338 -1.0141 3.3607 H 0 0 3.2144 0.0141 1.9211 H 0 0 3.0189 1.2028 4.3334 H 0 0 2.1706 1.9926 2.9680 H 0 0 0.8550 1.0397 5.5713 H 0 0 1.2684 2.7401 5.1931 H 0 0 -1.3637 1.7547 5.7960 H 0 0 -1.0541 3.4124 5.1902 H 0 0 -3.3487 2.9542 4.6550 H 0 0 -2.4591 2.7439 3.1128 H 0 0 -5.0209 1.6071 3.7617 H 0 0 -4.1043 1.1804 2.2839 H 0 0 -4.8621 -0.8373 4.4706 H 0 0 -5.8421 -0.5370 3.0025 H 0 0 -4.7858 -3.1014 3.5208 H 0 0 -5.4718 -2.5894 1.9473 H 0 0 -2.6068 -3.5838 2.3634 H 0 0 -3.9406 -4.5851 1.7242 H 0 0 -1.3441 -3.5678 0.4464 H 0 0 -2.4872 -4.7194 -0.3144 H 0 0 -1.2868 -3.4785 -2.0822 H 0 0 -2.9993 -2.9501 -2.0565 H 0 0 -0.6433 -1.3117 -3.0187 H 0 0 -2.3929 -0.9252 -3.0396 H 0 0 -1.2084 1.1877 -2.9836 H 0 0 -1.9100 0.9359 -1.3572 H 0 0 0.5482 2.5442 -2.1689 H 0 0 -0.2430 2.4445 -0.5646 H 0 0 2.1015 3.0067 -0.2134 H 0 0 1.8547 1.3141 0.3162 H 0 0 4.3746 2.7277 -0.7642 H 0 0 4.2401 1.1092 -0.0105 H 0 0 6.1606 1.1006 -1.5333 H 0 0 4.8655 0.0887 -2.2473 H 0 0 7.0990 1.7304 -3.6929 H 0 0 5.9836 0.4644 -4.2988 H 0 0 5.7710 3.4129 -5.1062 H 0 0 6.6833 2.1983 -6.0585 H 0 0 4.0680 3.7171 -6.7030 H 0 0 5.0400 2.6956 -7.8095 H 0 0 2.6783 2.6512 -8.5311 H 0 0 3.1258 1.0446 -7.8756 H 0 0 0.3416 2.2696 -7.9607 H 0 0 0.8539 0.6446 -7.4448 H 0 0 -1.2033 1.1428 -6.2586 H 0 0 0.1324 1.1913 -5.0895 H 0 0 -1.0863 3.5214 -6.3937 H 0 0 -1.3722 3.0263 -4.8664 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 15 > 3.71611 > 74.95752 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.2382 -5.1577 -0.2127 N 0 0 2.9042 -4.1504 0.6659 C 0 0 1.4510 -4.2055 1.0780 C 0 0 1.1952 -3.1602 2.0010 O 0 0 -0.1534 -3.1671 2.4383 C 0 0 -0.3534 -2.0485 3.4390 C 0 0 -1.6069 -2.1087 4.0286 N 0 0 0.5054 -1.2052 3.6809 O 0 0 3.6950 -3.3029 1.0694 O 0 0 -2.0554 -1.1599 5.0277 C 0 0 -2.8003 0.0062 4.3977 C 0 0 -3.2713 0.8533 5.4434 O 0 0 -4.0062 1.9606 4.9344 C 0 0 -4.5199 2.7866 6.1019 C 0 0 -5.2583 3.8871 5.5845 O 0 0 -5.8091 4.6996 6.6223 C 0 0 -6.5283 5.8696 5.9695 C 0 0 -5.5433 6.7154 5.3767 O 0 0 -6.1271 7.7593 4.5972 C 0 0 -4.9989 8.5997 4.0206 C 0 0 -4.2542 7.7829 3.1168 O 0 0 -3.1154 8.4651 2.5928 C 0 0 -2.3026 7.4740 1.7750 C 0 0 -1.7797 6.4888 2.6671 O 0 0 -0.9361 5.5576 2.0002 C 0 0 -0.4901 4.5082 3.0044 C 0 0 0.4234 3.6228 2.3672 O 0 0 0.8467 2.5781 3.2442 C 0 0 1.9193 1.7663 2.5375 C 0 0 1.3194 1.0629 1.4487 O 0 0 2.2852 0.3131 0.7203 C 0 0 1.5982 -0.3913 -0.4366 C 0 0 2.5873 -1.0966 -1.1771 O 0 0 2.0264 -1.8301 -2.2592 C 0 0 3.1584 -2.5049 -3.0148 C 0 0 2.6100 -3.3036 -4.0575 O 0 0 3.6280 -3.9858 -4.7828 C 0 0 2.9809 -4.8312 -5.8668 C 0 0 4.0056 -5.5176 -6.5779 O 0 0 3.4760 -6.3375 -7.6139 C 0 0 4.6281 -7.0398 -8.3130 C 0 0 4.1039 -7.8610 -9.3512 O 0 0 5.1378 -8.5595 -10.0450 C 0 0 4.4929 -9.4036 -11.1359 C 0 0 5.5026 -10.1424 -11.8801 N 0 0 4.1822 -5.2416 -0.5747 H 0 0 2.5636 -5.8457 -0.5317 H 0 0 0.8245 -4.0834 0.1876 H 0 0 1.2520 -5.1773 1.5437 H 0 0 -0.8254 -3.0012 1.5890 H 0 0 -0.3872 -4.1239 2.9187 H 0 0 -2.2520 -2.8432 3.7524 H 0 0 -2.7069 -1.6966 5.7260 H 0 0 -1.1973 -0.7953 5.6037 H 0 0 -2.1368 0.5708 3.7325 H 0 0 -3.6498 -0.3621 3.8102 H 0 0 -3.3650 2.5753 4.2919 H 0 0 -4.8496 1.6099 4.3274 H 0 0 -5.1584 2.1700 6.7458 H 0 0 -3.6794 3.1462 6.7073 H 0 0 -6.5166 4.1048 7.2096 H 0 0 -5.0000 5.0592 7.2680 H 0 0 -7.2147 5.5079 5.1955 H 0 0 -7.0840 6.4403 6.7207 H 0 0 -6.7198 7.3149 3.7898 H 0 0 -6.7703 8.3763 5.2334 H 0 0 -5.4048 9.4620 3.4813 H 0 0 -4.3389 8.9434 4.8252 H 0 0 -3.4512 9.2939 1.9610 H 0 0 -2.5100 8.8528 3.4201 H 0 0 -2.9362 6.9795 1.0305 H 0 0 -1.4773 7.9920 1.2747 H 0 0 -1.4732 5.0788 1.1726 H 0 0 -0.0648 6.0744 1.5810 H 0 0 -0.0074 4.9911 3.8625 H 0 0 -1.3597 3.9544 3.3778 H 0 0 1.2590 3.0132 4.1611 H 0 0 -0.0153 1.9483 3.4890 H 0 0 2.7011 2.4298 2.1503 H 0 0 2.3604 1.0453 3.2341 H 0 0 3.0693 0.9779 0.3378 H 0 0 2.7637 -0.4237 1.3766 H 0 0 0.8363 -1.0827 -0.0584 H 0 0 1.0971 0.3411 -1.0804 H 0 0 1.3229 -2.5811 -1.8815 H 0 0 1.4747 -1.1604 -2.9295 H 0 0 3.8305 -1.7467 -3.4346 H 0 0 3.7474 -3.1274 -2.3314 H 0 0 4.3187 -3.2632 -5.2338 H 0 0 4.2084 -4.6262 -4.1075 H 0 0 2.2857 -5.5500 -5.4169 H 0 0 2.4084 -4.1924 -6.5499 H 0 0 2.7845 -7.0782 -7.1948 H 0 0 2.9175 -5.7259 -8.3325 H 0 0 5.3204 -6.2989 -8.7307 H 0 0 5.1860 -7.6504 -7.5929 H 0 0 5.8357 -7.8360 -10.4835 H 0 0 5.6826 -9.1969 -9.3383 H 0 0 3.7695 -10.0978 -10.6930 H 0 0 3.9274 -8.7596 -11.8186 H 0 0 6.0062 -10.7655 -11.2502 H 0 0 5.0464 -10.7396 -12.5684 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 16 > 3.75037999999999 > 74.99179 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.1751 -1.9952 1.0782 N 0 0 0.9311 -2.4189 2.3662 C 0 0 -0.2173 -1.6754 3.0083 C 0 0 -0.4024 -2.1652 4.3254 O 0 0 -1.4611 -1.4975 4.9919 C 0 0 -1.5850 -2.0606 6.3921 C 0 0 -2.5817 -1.4232 7.1151 N 0 0 -0.8755 -2.9700 6.8139 O 0 0 1.5723 -3.2999 2.9312 O 0 0 -2.8608 -1.7430 8.5051 C 0 0 -4.2289 -1.2346 8.9331 C 0 0 -4.2115 0.1912 8.8986 O 0 0 -5.4544 0.7561 9.3181 C 0 0 -5.3782 2.2589 9.1009 C 0 0 -5.3720 2.4948 7.6931 O 0 0 -5.1046 3.8596 7.3735 C 0 0 -5.1182 3.9971 5.8592 C 0 0 -4.0442 3.2176 5.3322 O 0 0 -4.0077 3.2502 3.9106 C 0 0 -2.9463 2.2725 3.4369 C 0 0 -2.9135 2.2849 2.0143 O 0 0 -2.0127 1.3088 1.5036 C 0 0 -2.0124 1.3874 -0.0122 C 0 0 -1.1406 0.3830 -0.5204 O 0 0 -1.0838 0.4119 -1.9465 C 0 0 -0.1583 -0.6968 -2.4197 C 0 0 1.1782 -0.3657 -2.0405 O 0 0 2.1104 -1.3308 -2.5146 C 0 0 3.5047 -0.9376 -2.0568 C 0 0 4.4316 -1.8675 -2.6037 O 0 0 5.7757 -1.5909 -2.2061 C 0 0 6.6895 -2.5278 -2.9811 C 0 0 6.6503 -2.1314 -4.3515 O 0 0 7.2827 -3.0772 -5.2131 C 0 0 7.1139 -2.5856 -6.6425 C 0 0 5.7166 -2.5635 -6.9324 O 0 0 5.4369 -2.0453 -8.2322 C 0 0 3.9330 -1.8427 -8.3338 C 0 0 3.5762 -0.7746 -7.4543 O 0 0 2.1687 -0.5804 -7.3875 C 0 0 1.8906 0.5896 -6.4589 C 0 0 0.4828 0.7660 -6.3497 O 0 0 0.1539 1.8673 -5.5036 C 0 0 -1.3619 1.9764 -5.3934 C 0 0 -1.9379 2.4175 -6.6596 N 0 0 1.9195 -2.4082 0.5263 H 0 0 0.6294 -1.2638 0.6334 H 0 0 0.0253 -0.6075 3.0347 H 0 0 -1.1226 -1.8416 2.4143 H 0 0 -1.2478 -0.4246 5.0576 H 0 0 -2.4046 -1.6595 4.4587 H 0 0 -3.0739 -0.6394 6.6955 H 0 0 -2.7970 -2.8286 8.6332 H 0 0 -2.0684 -1.2760 9.1000 H 0 0 -5.0077 -1.6102 8.2594 H 0 0 -4.4431 -1.5688 9.9542 H 0 0 -6.2699 0.3260 8.7255 H 0 0 -5.6089 0.5338 10.3791 H 0 0 -6.2508 2.7526 9.5410 H 0 0 -4.4606 2.6602 9.5458 H 0 0 -5.8743 4.4988 7.8186 H 0 0 -4.1202 4.1339 7.7690 H 0 0 -6.0658 3.6218 5.4562 H 0 0 -4.9840 5.0456 5.5730 H 0 0 -4.9825 2.9683 3.4947 H 0 0 -3.7754 4.2641 3.5645 H 0 0 -1.9655 2.5542 3.8381 H 0 0 -3.1804 1.2656 3.8042 H 0 0 -1.0017 1.4866 1.8888 H 0 0 -2.3248 0.3081 1.8240 H 0 0 -3.0282 1.2351 -0.3963 H 0 0 -1.6771 2.3803 -0.3354 H 0 0 -2.0887 0.2529 -2.3527 H 0 0 -0.7053 1.3883 -2.2680 H 0 0 -0.4349 -1.6506 -1.9565 H 0 0 -0.2159 -0.7854 -3.5100 H 0 0 1.8574 -2.3255 -2.1284 H 0 0 2.0756 -1.3806 -3.6095 H 0 0 3.7405 0.0765 -2.4005 H 0 0 3.5595 -0.9435 -0.9618 H 0 0 6.0177 -0.5470 -2.4360 H 0 0 5.8743 -1.7671 -1.1301 H 0 0 7.7187 -2.4491 -2.6165 H 0 0 6.3391 -3.5618 -2.8846 H 0 0 8.3445 -3.1545 -4.9577 H 0 0 6.7997 -4.0534 -5.0926 H 0 0 7.5185 -1.5719 -6.7406 H 0 0 7.6233 -3.2574 -7.3410 H 0 0 5.9559 -1.0897 -8.3687 H 0 0 5.7787 -2.7638 -8.9841 H 0 0 3.6556 -1.5728 -9.3580 H 0 0 3.4040 -2.7540 -8.0328 H 0 0 1.7651 -0.3734 -8.3857 H 0 0 1.6803 -1.4857 -7.0078 H 0 0 2.3243 0.3960 -5.4705 H 0 0 2.3571 1.4995 -6.8552 H 0 0 0.5767 1.6919 -4.5079 H 0 0 0.5851 2.7917 -5.9065 H 0 0 -1.7939 1.0063 -5.1254 H 0 0 -1.6244 2.6998 -4.6152 H 0 0 -1.7063 1.7484 -7.3929 H 0 0 -2.9544 2.4225 -6.5863 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 17 > 3.92981999999999 > 75.17123 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 4.1773 -6.0605 4.9123 N 0 0 4.0673 -4.6950 4.7860 C 0 0 2.6592 -4.1845 4.9532 C 0 0 2.1137 -4.0688 3.6478 O 0 0 0.8127 -3.5071 3.6770 C 0 0 0.2436 -3.4690 2.2732 C 0 0 -0.9932 -2.8419 2.2464 N 0 0 0.8252 -3.9418 1.3011 O 0 0 5.0111 -3.9480 4.5399 O 0 0 -1.7773 -2.6733 1.0332 C 0 0 -2.5708 -1.3753 1.0717 C 0 0 -1.6653 -0.2789 0.9493 O 0 0 -2.3064 0.9681 1.1939 C 0 0 -1.3037 2.0881 0.9708 C 0 0 -1.8878 3.3132 1.4031 O 0 0 -1.0239 4.4268 1.1725 C 0 0 -1.6241 5.6553 1.8407 C 0 0 -2.8269 6.0080 1.1584 O 0 0 -3.4272 7.1840 1.7077 C 0 0 -4.7086 7.4618 0.9377 C 0 0 -4.3507 7.8274 -0.3942 O 0 0 -5.4815 7.8796 -1.2635 C 0 0 -4.9757 8.0838 -2.6830 C 0 0 -4.1392 6.9738 -3.0024 O 0 0 -3.7433 6.9540 -4.3717 C 0 0 -2.6351 5.9220 -4.5130 C 0 0 -3.1586 4.6427 -4.1554 O 0 0 -2.1393 3.6521 -4.0900 C 0 0 -2.7549 2.3570 -3.5893 C 0 0 -1.7282 1.3780 -3.4814 O 0 0 -2.2317 0.1342 -2.9941 C 0 0 -1.0742 -0.8460 -2.9071 C 0 0 -0.2062 -0.4291 -1.8524 O 0 0 0.9297 -1.2782 -1.7442 C 0 0 1.7357 -0.8729 -0.5227 C 0 0 2.8329 -1.7694 -0.4035 O 0 0 3.5773 -1.5573 0.7951 C 0 0 4.6559 -2.6259 0.8687 C 0 0 4.0102 -3.8920 1.0004 O 0 0 4.9398 -4.9647 1.0736 C 0 0 4.1615 -6.2653 1.1728 C 0 0 5.0817 -7.3324 1.3675 O 0 0 4.4168 -8.5875 1.5021 C 0 0 5.4538 -9.6749 1.7554 C 0 0 6.0618 -9.5104 3.0725 N 0 0 5.0752 -6.5221 4.8103 H 0 0 3.3785 -6.6575 5.1002 H 0 0 2.0616 -4.8742 5.5588 H 0 0 2.6977 -3.2078 5.4482 H 0 0 0.1519 -4.1168 4.3037 H 0 0 0.8585 -2.4848 4.0695 H 0 0 -1.4168 -2.5575 3.1251 H 0 0 -1.1073 -2.6985 0.1687 H 0 0 -2.4558 -3.5302 0.9753 H 0 0 -3.2716 -1.3449 0.2304 H 0 0 -3.1349 -1.2979 2.0088 H 0 0 -3.1643 1.0957 0.5228 H 0 0 -2.6795 0.9981 2.2247 H 0 0 -0.3864 1.8911 1.5385 H 0 0 -1.0359 2.1453 -0.0913 H 0 0 -0.0369 4.2233 1.6021 H 0 0 -0.9313 4.5819 0.0918 H 0 0 -1.8589 5.4412 2.8894 H 0 0 -0.9165 6.4895 1.7840 H 0 0 -3.6559 7.0168 2.7656 H 0 0 -2.7294 8.0228 1.6063 H 0 0 -5.3331 6.5612 0.9190 H 0 0 -5.2626 8.2864 1.3977 H 0 0 -6.0300 6.9325 -1.2025 H 0 0 -6.1365 8.7043 -0.9646 H 0 0 -5.8185 8.1353 -3.3805 H 0 0 -4.3810 9.0012 -2.7506 H 0 0 -4.6106 6.6790 -4.9813 H 0 0 -3.3747 7.9399 -4.6747 H 0 0 -2.2714 5.8909 -5.5453 H 0 0 -1.8083 6.1761 -3.8395 H 0 0 -1.6939 3.5050 -5.0809 H 0 0 -1.3415 3.9688 -3.4071 H 0 0 -3.2255 2.5201 -2.6121 H 0 0 -3.5323 2.0168 -4.2838 H 0 0 -2.6786 0.2880 -2.0058 H 0 0 -2.9894 -0.2457 -3.6878 H 0 0 -1.4537 -1.8490 -2.6841 H 0 0 -0.5155 -0.8623 -3.8497 H 0 0 0.6166 -2.3252 -1.6508 H 0 0 1.5463 -1.1955 -2.6471 H 0 0 2.0983 0.1563 -0.6267 H 0 0 1.1048 -0.9177 0.3725 H 0 0 4.0297 -0.5605 0.7713 H 0 0 2.9069 -1.6388 1.6581 H 0 0 5.2573 -2.6241 -0.0473 H 0 0 5.3009 -2.4507 1.7362 H 0 0 5.5785 -4.9786 0.1824 H 0 0 5.5897 -4.8430 1.9475 H 0 0 3.4525 -6.2185 2.0074 H 0 0 3.5832 -6.4265 0.2552 H 0 0 3.6882 -8.5440 2.3208 H 0 0 3.8822 -8.8073 0.5708 H 0 0 4.9798 -10.6601 1.6992 H 0 0 6.2434 -9.6267 0.9982 H 0 0 5.3445 -9.5808 3.7930 H 0 0 6.7131 -10.2759 3.2415 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 18 > 4.01378 > 75.25519 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.5608 -5.3903 1.1438 N 0 0 -2.5378 -5.1437 2.0329 C 0 0 -2.9546 -4.2106 3.1473 C 0 0 -1.8376 -3.9903 3.9920 O 0 0 -2.1291 -3.0610 5.0217 C 0 0 -0.8911 -2.8764 5.8732 C 0 0 -1.0850 -1.9189 6.8569 N 0 0 0.1479 -3.5047 5.6894 O 0 0 -1.4130 -5.6253 1.9330 O 0 0 -0.0402 -1.5123 7.7827 C 0 0 0.8613 -0.4530 7.1636 C 0 0 0.0961 0.7358 6.9700 O 0 0 0.8105 1.7143 6.2154 C 0 0 -0.0752 2.9409 6.0637 C 0 0 -1.2087 2.5781 5.2748 O 0 0 -2.0594 3.6948 5.0148 C 0 0 -3.2790 3.1984 4.2539 C 0 0 -2.8512 2.7308 2.9753 O 0 0 -3.9401 2.2376 2.1932 C 0 0 -3.3713 1.6747 0.9007 C 0 0 -2.6503 0.4826 1.2160 O 0 0 -1.9393 -0.0231 0.0869 C 0 0 -1.2123 -1.2918 0.5024 C 0 0 -0.2384 -0.9509 1.4895 O 0 0 0.6043 -2.0572 1.8087 C 0 0 1.5279 -1.6536 2.9467 C 0 0 2.3739 -0.5992 2.4912 O 0 0 3.4396 -0.3324 3.4033 C 0 0 4.1503 0.9322 2.9482 C 0 0 4.6978 0.6987 1.6516 O 0 0 5.3678 1.8491 1.1350 C 0 0 5.6420 1.6065 -0.3407 C 0 0 4.3845 1.6014 -1.0176 O 0 0 4.5193 1.3384 -2.4089 C 0 0 3.1287 1.3163 -3.0214 C 0 0 3.2337 1.0286 -4.4114 O 0 0 1.9521 0.9709 -5.0294 C 0 0 2.1278 0.6446 -6.5024 C 0 0 0.8407 0.5766 -7.1063 O 0 0 0.9209 0.2629 -8.4919 C 0 0 -0.4881 0.1954 -9.0561 C 0 0 -0.4107 -0.1285 -10.4398 O 0 0 -1.7041 -0.2144 -11.0368 C 0 0 -1.5508 -0.5659 -12.5118 C 0 0 -1.0585 -1.9310 -12.6705 N 0 0 -3.4211 -6.0000 0.3447 H 0 0 -4.4820 -4.9774 1.2482 H 0 0 -3.2940 -3.2649 2.7103 H 0 0 -3.7689 -4.6735 3.7154 H 0 0 -2.4088 -2.0948 4.5868 H 0 0 -2.9413 -3.4380 5.6529 H 0 0 -1.9838 -1.4504 6.9243 H 0 0 -0.5429 -1.1231 8.6738 H 0 0 0.5471 -2.3943 8.0576 H 0 0 1.6931 -0.2306 7.8407 H 0 0 1.2647 -0.8024 6.2071 H 0 0 1.7346 1.9786 6.7403 H 0 0 1.0500 1.3003 5.2294 H 0 0 -0.4209 3.2862 7.0443 H 0 0 0.4802 3.7417 5.5640 H 0 0 -2.3717 4.1481 5.9617 H 0 0 -1.5084 4.4292 4.4168 H 0 0 -3.7530 2.3731 4.7970 H 0 0 -3.9967 4.0151 4.1223 H 0 0 -4.4647 1.4544 2.7519 H 0 0 -4.6269 3.0620 1.9747 H 0 0 -4.1811 1.4274 0.2065 H 0 0 -2.6942 2.4013 0.4370 H 0 0 -2.6444 -0.2426 -0.7220 H 0 0 -1.2176 0.7309 -0.2471 H 0 0 -1.9152 -2.0111 0.9357 H 0 0 -0.7196 -1.7370 -0.3688 H 0 0 -0.0066 -2.9130 2.1126 H 0 0 1.1904 -2.3213 0.9213 H 0 0 0.9454 -1.2861 3.7977 H 0 0 2.1314 -2.5142 3.2552 H 0 0 3.0436 -0.1927 4.4146 H 0 0 4.1293 -1.1835 3.3922 H 0 0 3.4345 1.7601 2.8904 H 0 0 4.9542 1.1878 3.6466 H 0 0 4.7328 2.7344 1.2567 H 0 0 6.3057 1.9895 1.6818 H 0 0 6.2686 2.4079 -0.7456 H 0 0 6.1348 0.6386 -0.4853 H 0 0 5.1308 2.1143 -2.8841 H 0 0 5.0150 0.3734 -2.5676 H 0 0 2.5158 0.5549 -2.5236 H 0 0 2.6393 2.2865 -2.8733 H 0 0 1.3348 0.2022 -4.5487 H 0 0 1.4355 1.9319 -4.9178 H 0 0 2.7342 1.4174 -6.9895 H 0 0 2.6501 -0.3130 -6.6148 H 0 0 1.5007 1.0289 -9.0206 H 0 0 1.4277 -0.6992 -8.6342 H 0 0 -1.0693 -0.5655 -8.5215 H 0 0 -0.9932 1.1592 -8.9206 H 0 0 -2.3106 -0.9649 -10.5154 H 0 0 -2.2016 0.7584 -10.9487 H 0 0 -2.5172 -0.4718 -13.0174 H 0 0 -0.8419 0.1179 -12.9900 H 0 0 -1.7212 -2.5856 -12.2568 H 0 0 -1.0118 -2.1599 -13.6623 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 19 > 4.13843 > 75.37984 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 4.3202 -7.6789 9.8935 N 0 0 3.0621 -7.1938 9.6099 C 0 0 3.0032 -5.6836 9.6566 C 0 0 1.6820 -5.2702 9.3499 O 0 0 1.5541 -3.8581 9.3643 C 0 0 0.1248 -3.4935 9.0219 C 0 0 -0.0548 -2.1193 8.9727 N 0 0 -0.7492 -4.3312 8.8155 O 0 0 2.0968 -7.9056 9.3485 O 0 0 -1.3284 -1.4995 8.6474 C 0 0 -1.5281 -1.3902 7.1421 C 0 0 -0.5793 -0.4600 6.6206 O 0 0 -0.6917 -0.3269 5.2080 C 0 0 0.3751 0.6407 4.7250 C 0 0 0.2821 0.7536 3.3092 O 0 0 1.2866 1.6203 2.7806 C 0 0 1.1396 1.6576 1.2682 C 0 0 -0.0550 2.3687 0.9434 O 0 0 -0.2544 2.4485 -0.4641 C 0 0 -1.5264 3.2344 -0.7304 C 0 0 -1.7212 3.3281 -2.1373 O 0 0 -2.8888 4.0852 -2.4593 C 0 0 -3.0436 4.1132 -3.9714 C 0 0 -3.3704 2.7952 -4.4117 O 0 0 -3.5697 2.7396 -5.8243 C 0 0 -3.8009 1.2887 -6.2146 C 0 0 -2.5845 0.5726 -6.0012 O 0 0 -2.7137 -0.8123 -6.3238 C 0 0 -1.3781 -1.4864 -6.0438 C 0 0 -1.0921 -1.4577 -4.6448 O 0 0 -1.5854 -2.6032 -3.9474 C 0 0 -1.3004 -2.4199 -2.4642 C 0 0 0.1136 -2.3732 -2.2885 O 0 0 0.4913 -2.1905 -0.9231 C 0 0 1.9549 -1.7777 -0.9116 C 0 0 2.0213 -0.4750 -1.4891 O 0 0 3.3552 -0.0482 -1.7555 C 0 0 3.2622 1.2976 -2.4578 C 0 0 2.5948 1.0899 -3.7031 O 0 0 2.2283 2.3099 -4.3349 C 0 0 1.4752 1.9718 -5.6107 C 0 0 1.0500 3.1788 -6.2329 O 0 0 0.3540 2.9225 -7.4527 C 0 0 -0.1313 4.2522 -8.0125 C 0 0 -0.8642 4.0498 -9.2535 N 0 0 4.5059 -8.6763 9.8983 H 0 0 5.1018 -7.0672 10.1056 H 0 0 3.2796 -5.3484 10.6624 H 0 0 3.7062 -5.2786 8.9202 H 0 0 1.7889 -3.4681 10.3610 H 0 0 2.2235 -3.4116 8.6204 H 0 0 0.7360 -1.5076 9.1531 H 0 0 -2.1311 -2.0976 9.0908 H 0 0 -1.3234 -0.5079 9.1111 H 0 0 -1.3951 -2.3650 6.6588 H 0 0 -2.5390 -1.0228 6.9338 H 0 0 -0.5589 -1.3016 4.7232 H 0 0 -1.6875 0.0471 4.9417 H 0 0 0.2317 1.6220 5.1927 H 0 0 1.3684 0.2747 5.0117 H 0 0 1.1569 2.6221 3.2049 H 0 0 2.2756 1.2305 3.0452 H 0 0 1.9986 2.1719 0.8241 H 0 0 1.0687 0.6401 0.8710 H 0 0 0.5973 2.9493 -0.9388 H 0 0 -0.3351 1.4427 -0.8935 H 0 0 -2.3821 2.7326 -0.2629 H 0 0 -1.4447 4.2362 -0.2918 H 0 0 -3.7630 3.6138 -1.9960 H 0 0 -2.7737 5.1056 -2.0782 H 0 0 -3.8496 4.8001 -4.2511 H 0 0 -2.1069 4.4277 -4.4455 H 0 0 -4.4437 3.3441 -6.0888 H 0 0 -2.6823 3.1325 -6.3313 H 0 0 -4.5911 0.8490 -5.5957 H 0 0 -4.0785 1.2248 -7.2720 H 0 0 -3.5109 -1.2506 -5.7149 H 0 0 -2.9657 -0.9140 -7.3849 H 0 0 -1.3622 -2.5140 -6.4237 H 0 0 -0.5757 -0.9285 -6.5383 H 0 0 -2.6628 -2.7085 -4.1086 H 0 0 -1.0676 -3.4925 -4.3236 H 0 0 -1.7365 -1.4777 -2.1133 H 0 0 -1.7145 -3.2563 -1.8915 H 0 0 -0.1245 -1.4069 -0.4665 H 0 0 0.3493 -3.1333 -0.3859 H 0 0 2.3385 -1.7371 0.1127 H 0 0 2.5519 -2.4776 -1.5070 H 0 0 3.9060 0.0448 -0.8140 H 0 0 3.8471 -0.7804 -2.4053 H 0 0 2.6871 1.9997 -1.8448 H 0 0 4.2606 1.7050 -2.6457 H 0 0 1.5886 2.9057 -3.6725 H 0 0 3.1221 2.9019 -4.5636 H 0 0 2.1235 1.4029 -6.2880 H 0 0 0.6062 1.3452 -5.3753 H 0 0 1.0331 2.4330 -8.1610 H 0 0 -0.4941 2.2560 -7.2573 H 0 0 -0.7690 4.7573 -7.2780 H 0 0 0.7230 4.9150 -8.1900 H 0 0 -1.6750 3.4566 -9.0813 H 0 0 -1.2288 4.9433 -9.5810 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 20 > 4.15191 > 75.39332 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.2591 -2.5178 1.0239 N 0 0 -1.3013 -2.4199 1.9197 C 0 0 -0.8569 -2.6395 3.3481 C 0 0 -1.9742 -2.4866 4.2072 O 0 0 -1.5990 -2.5572 5.5723 C 0 0 -2.8469 -2.5139 6.4287 C 0 0 -2.5368 -2.5205 7.7802 N 0 0 -3.9816 -2.4808 5.9609 O 0 0 -2.4612 -2.1798 1.5973 O 0 0 -3.5448 -2.4956 8.8265 C 0 0 -4.0244 -1.0800 9.1183 C 0 0 -2.9264 -0.3196 9.6196 O 0 0 -3.3256 0.9852 10.0426 C 0 0 -2.0671 1.7803 10.3508 C 0 0 -1.4436 2.1150 9.1099 O 0 0 -0.1387 2.6615 9.2965 C 0 0 0.3757 3.1461 7.9503 C 0 0 0.5130 2.0220 7.0808 O 0 0 1.0620 2.3944 5.8217 C 0 0 0.9916 1.2004 4.8856 C 0 0 1.6012 1.5566 3.6495 O 0 0 1.4491 0.5326 2.6738 C 0 0 2.2199 0.9231 1.4257 C 0 0 2.0046 -0.0725 0.4316 O 0 0 2.7952 0.1598 -0.7278 C 0 0 2.4293 -0.8693 -1.7838 C 0 0 3.2829 -0.6836 -2.9069 O 0 0 2.9344 -1.5429 -3.9920 C 0 0 3.9739 -1.3708 -5.0881 C 0 0 3.8636 -0.0495 -5.6184 O 0 0 4.8445 0.1990 -6.6270 C 0 0 4.6758 1.6275 -7.1197 C 0 0 3.4483 1.7111 -7.8434 O 0 0 3.1924 3.0369 -8.3098 C 0 0 1.8595 3.0300 -9.0410 C 0 0 0.8317 2.7833 -8.0818 O 0 0 -0.4496 2.6339 -8.6927 C 0 0 -1.4544 2.2901 -7.6050 C 0 0 -1.1107 1.0105 -7.0730 O 0 0 -2.0125 0.5978 -6.0466 C 0 0 -1.5052 -0.7144 -5.4713 C 0 0 -1.6268 -1.7259 -6.4721 O 0 0 -1.1431 -2.9866 -6.0092 C 0 0 -1.2971 -3.9960 -7.1383 C 0 0 -0.8148 -5.3063 -6.7282 N 0 0 -0.4123 -2.3882 0.0292 H 0 0 0.6929 -2.7132 1.3172 H 0 0 -0.4496 -3.6520 3.4428 H 0 0 -0.0853 -1.9040 3.5964 H 0 0 -1.0696 -3.4956 5.7723 H 0 0 -0.9586 -1.7054 5.8272 H 0 0 -1.5620 -2.5351 8.0662 H 0 0 -4.3875 -3.1220 8.5163 H 0 0 -3.0822 -2.9358 9.7160 H 0 0 -4.4109 -0.6032 8.2104 H 0 0 -4.8203 -1.1135 9.8711 H 0 0 -3.9011 1.4717 9.2468 H 0 0 -3.9422 0.8890 10.9422 H 0 0 -2.3242 2.7065 10.8752 H 0 0 -1.3789 1.1861 10.9629 H 0 0 -0.1838 3.4989 10.0011 H 0 0 0.5158 1.8785 9.6950 H 0 0 -0.3366 3.8509 7.5063 H 0 0 1.3474 3.6354 8.0773 H 0 0 0.5032 3.2340 5.3901 H 0 0 2.1020 2.7165 5.9508 H 0 0 1.5118 0.3411 5.3251 H 0 0 -0.0555 0.9133 4.7290 H 0 0 1.8292 -0.4212 3.0589 H 0 0 0.3874 0.4011 2.4348 H 0 0 1.8786 1.8981 1.0583 H 0 0 3.2882 1.0077 1.6597 H 0 0 2.6184 1.1701 -1.1162 H 0 0 3.8594 0.0799 -0.4758 H 0 0 2.5520 -1.8826 -1.3834 H 0 0 1.3787 -0.7481 -2.0746 H 0 0 2.9255 -2.5833 -3.6495 H 0 0 1.9401 -1.2658 -4.3586 H 0 0 4.9805 -1.5106 -4.6782 H 0 0 3.7969 -2.0979 -5.8878 H 0 0 5.8446 0.0707 -6.1993 H 0 0 4.7003 -0.5097 -7.4501 H 0 0 4.6439 2.3210 -6.2718 H 0 0 5.5043 1.8940 -7.7845 H 0 0 3.1532 3.7186 -7.4528 H 0 0 3.9932 3.3426 -8.9912 H 0 0 1.6828 4.0003 -9.5168 H 0 0 1.8488 2.2380 -9.7985 H 0 0 -0.7301 3.5716 -9.1836 H 0 0 -0.4060 1.8269 -9.4328 H 0 0 -1.4138 3.0334 -6.8012 H 0 0 -2.4652 2.2520 -8.0248 H 0 0 -2.0452 1.3584 -5.2591 H 0 0 -3.0105 0.4689 -6.4798 H 0 0 -0.4524 -0.6182 -5.1829 H 0 0 -2.1031 -0.9953 -4.5978 H 0 0 -0.0887 -2.8900 -5.7237 H 0 0 -1.7240 -3.2981 -5.1328 H 0 0 -2.3484 -4.0598 -7.4415 H 0 0 -0.7401 -3.6556 -8.0183 H 0 0 -1.3597 -5.6406 -5.9344 H 0 0 -0.9702 -5.9742 -7.4821 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 21 > 4.3279 > 75.56931 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.7021 -7.9433 10.7511 N 0 0 -1.4362 -7.1484 9.6576 C 0 0 -0.3276 -6.1551 9.9232 C 0 0 -0.1149 -5.3873 8.7504 O 0 0 0.9086 -4.4226 8.9301 C 0 0 1.0740 -3.6441 7.6421 C 0 0 2.0339 -2.6499 7.7644 N 0 0 0.4234 -3.8834 6.6282 O 0 0 -2.0314 -7.2349 8.5874 O 0 0 2.3776 -1.7420 6.6820 C 0 0 1.5374 -0.4725 6.7310 C 0 0 0.1942 -0.7915 6.3713 O 0 0 -0.6535 0.3567 6.3974 C 0 0 -2.0691 -0.0891 6.0670 C 0 0 -2.1131 -0.4839 4.6950 O 0 0 -3.4070 -0.9629 4.3257 C 0 0 -3.3830 -1.3328 2.8511 C 0 0 -3.2771 -0.1315 2.0862 O 0 0 -3.2761 -0.3947 0.6873 C 0 0 -3.1690 0.9261 -0.0550 C 0 0 -3.1799 0.6660 -1.4543 O 0 0 -3.0553 1.8638 -2.2125 C 0 0 -3.0018 1.5059 -3.6877 C 0 0 -2.7542 2.6928 -4.4329 O 0 0 -2.7269 2.4422 -5.8385 C 0 0 -2.2863 3.7160 -6.5426 C 0 0 -0.9097 3.9349 -6.2340 O 0 0 -0.3953 5.1078 -6.8657 C 0 0 1.0732 5.2336 -6.4916 C 0 0 1.7854 4.1701 -7.1247 O 0 0 3.1404 4.0959 -6.6827 C 0 0 3.8131 2.9308 -7.3912 C 0 0 3.1652 1.7250 -6.9848 O 0 0 3.7985 0.5673 -7.5291 C 0 0 2.9276 -0.6414 -7.2243 C 0 0 2.9220 -0.8619 -5.8132 O 0 0 2.0806 -1.9602 -5.4575 C 0 0 2.0829 -2.1070 -3.9443 C 0 0 1.4158 -0.9770 -3.3806 O 0 0 1.2797 -1.0932 -1.9634 C 0 0 0.6472 0.1855 -1.4385 C 0 0 1.6118 1.2343 -1.5358 O 0 0 1.0815 2.4857 -1.1020 C 0 0 2.1727 3.5464 -1.1826 C 0 0 2.5205 3.8264 -2.5720 N 0 0 -2.4238 -8.6555 10.7149 H 0 0 -1.1948 -7.8514 11.6254 H 0 0 -0.6264 -5.5038 10.7522 H 0 0 0.5847 -6.7020 10.1865 H 0 0 0.6350 -3.7286 9.7327 H 0 0 1.8564 -4.9177 9.1690 H 0 0 2.5154 -2.5310 8.6510 H 0 0 3.4377 -1.4972 6.7994 H 0 0 2.2350 -2.2624 5.7290 H 0 0 1.5580 -0.0341 7.7355 H 0 0 1.9347 0.2545 6.0140 H 0 0 -0.6305 0.8032 7.3973 H 0 0 -0.2961 1.0826 5.6586 H 0 0 -2.3563 -0.9389 6.6967 H 0 0 -2.7667 0.7404 6.2248 H 0 0 -3.6475 -1.8471 4.9257 H 0 0 -4.1486 -0.1775 4.5101 H 0 0 -2.5236 -1.9760 2.6308 H 0 0 -4.3110 -1.8502 2.5846 H 0 0 -2.4309 -1.0421 0.4245 H 0 0 -4.1984 -0.9130 0.3988 H 0 0 -4.0083 1.5785 0.2139 H 0 0 -2.2417 1.4386 0.2285 H 0 0 -3.9081 2.5248 -2.0170 H 0 0 -2.1452 2.4017 -1.9247 H 0 0 -2.2029 0.7766 -3.8681 H 0 0 -3.9493 1.0501 -3.9988 H 0 0 -2.0223 1.6300 -6.0517 H 0 0 -3.7312 2.1567 -6.1688 H 0 0 -2.4013 3.6018 -7.6257 H 0 0 -2.8740 4.5725 -6.1942 H 0 0 -0.5078 5.0116 -7.9514 H 0 0 -0.9492 5.9831 -6.5105 H 0 0 1.4740 6.1900 -6.8430 H 0 0 1.1920 5.1595 -5.4047 H 0 0 3.6559 5.0319 -6.9225 H 0 0 3.1552 3.9335 -5.5995 H 0 0 3.7127 3.0374 -8.4771 H 0 0 4.8735 2.8907 -7.1200 H 0 0 3.9052 0.6788 -8.6137 H 0 0 4.7867 0.4576 -7.0695 H 0 0 1.9014 -0.4596 -7.5637 H 0 0 3.3302 -1.5273 -7.7269 H 0 0 1.0632 -1.7656 -5.8156 H 0 0 2.4665 -2.8743 -5.9212 H 0 0 1.5531 -3.0231 -3.6614 H 0 0 3.1096 -2.1403 -3.5633 H 0 0 0.6342 -1.9484 -1.7365 H 0 0 2.2677 -1.2443 -1.5140 H 0 0 -0.2331 0.4478 -2.0347 H 0 0 0.3606 0.0574 -0.3893 H 0 0 0.2227 2.7629 -1.7237 H 0 0 0.7459 2.3922 -0.0627 H 0 0 1.8272 4.4697 -0.7062 H 0 0 3.0717 3.2027 -0.6605 H 0 0 1.6991 4.1657 -3.0709 H 0 0 3.2063 4.5796 -2.6044 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 22 > 4.46727 > 75.70868 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.6350 -8.8688 10.9076 N 0 0 2.8345 -7.7478 10.8827 C 0 0 1.9509 -7.6956 9.6566 C 0 0 1.1725 -6.5114 9.7093 O 0 0 0.3039 -6.4013 8.5940 C 0 0 -0.5043 -5.1274 8.7278 C 0 0 -1.4204 -4.9921 7.6956 N 0 0 -0.3486 -4.3294 9.6481 O 0 0 2.8359 -6.8872 11.7581 O 0 0 -2.3266 -3.8622 7.5845 C 0 0 -1.6871 -2.6968 6.8421 C 0 0 -1.4864 -3.0753 5.4809 O 0 0 -1.0062 -1.9907 4.6944 C 0 0 -0.7696 -2.4875 3.2784 C 0 0 -0.3801 -1.3870 2.4640 O 0 0 -0.1177 -1.7916 1.1249 C 0 0 0.0843 -0.5526 0.2705 C 0 0 0.2989 -0.9635 -1.0755 O 0 0 0.1670 0.1222 -1.9855 C 0 0 0.3811 -0.3914 -3.3984 C 0 0 -0.0207 0.6168 -4.3208 O 0 0 0.2372 0.2315 -5.6708 C 0 0 -0.5029 1.1758 -6.6063 C 0 0 0.0365 2.4887 -6.4653 O 0 0 -0.4806 3.3830 -7.4538 C 0 0 0.0284 4.7824 -7.1470 C 0 0 1.4493 4.7771 -7.2704 O 0 0 2.0315 6.0233 -6.8883 C 0 0 3.4986 5.7764 -6.5737 C 0 0 3.5396 4.8756 -5.4688 O 0 0 4.8511 4.6942 -4.9415 C 0 0 4.7662 3.5955 -3.8930 C 0 0 3.8878 4.0379 -2.8578 O 0 0 3.5722 2.9961 -1.9343 C 0 0 2.5296 3.5276 -0.9633 C 0 0 1.3115 3.7388 -1.6823 O 0 0 0.2888 4.2767 -0.8435 C 0 0 -0.9624 4.5036 -1.6788 C 0 0 -1.5202 3.2340 -2.0178 O 0 0 -2.7828 3.3643 -2.6736 C 0 0 -3.3086 1.9721 -2.9863 C 0 0 -3.5675 1.3015 -1.7515 O 0 0 -3.9594 -0.0560 -1.9525 C 0 0 -4.1791 -0.6902 -0.5855 C 0 0 -4.5529 -2.0906 -0.7177 N 0 0 4.2773 -9.0330 11.6750 H 0 0 3.6142 -9.5680 10.1718 H 0 0 2.5832 -7.6919 8.7616 H 0 0 1.2999 -8.5773 9.6513 H 0 0 0.8852 -6.3563 7.6660 H 0 0 -0.3826 -7.2553 8.5655 H 0 0 -1.4679 -5.7074 6.9761 H 0 0 -3.2122 -4.2219 7.0503 H 0 0 -2.6210 -3.5493 8.5916 H 0 0 -2.3592 -1.8320 6.8818 H 0 0 -0.7257 -2.4228 7.2913 H 0 0 -1.7411 -1.1768 4.6893 H 0 0 -0.0726 -1.5979 5.1143 H 0 0 0.0110 -3.2578 3.2762 H 0 0 -1.6875 -2.9397 2.8833 H 0 0 0.7755 -2.4265 1.0940 H 0 0 -0.9575 -2.3766 0.7299 H 0 0 -0.8000 0.0921 0.3463 H 0 0 0.9471 0.0242 0.6232 H 0 0 -0.8320 0.5587 -1.8950 H 0 0 0.8979 0.9038 -1.7523 H 0 0 1.4363 -0.6498 -3.5471 H 0 0 -0.2141 -1.2977 -3.5620 H 0 0 1.3174 0.2842 -5.8451 H 0 0 -0.1120 -0.7931 -5.8419 H 0 0 -0.3823 0.8341 -7.6403 H 0 0 -1.5685 1.2057 -6.3519 H 0 0 -0.1304 3.0575 -8.4399 H 0 0 -1.5757 3.3711 -7.4280 H 0 0 -0.3955 5.5068 -7.8499 H 0 0 -0.2464 5.0572 -6.1222 H 0 0 1.9226 6.7369 -7.7109 H 0 0 1.5297 6.4151 -5.9955 H 0 0 4.0072 5.3125 -7.4255 H 0 0 3.9920 6.7181 -6.3115 H 0 0 5.5406 4.4015 -5.7402 H 0 0 5.1827 5.6355 -4.4897 H 0 0 4.3632 2.6833 -4.3478 H 0 0 5.7543 3.3904 -3.4692 H 0 0 3.1726 2.1334 -2.4796 H 0 0 4.4806 2.7064 -1.3960 H 0 0 2.3555 2.7989 -0.1645 H 0 0 2.8621 4.4784 -0.5320 H 0 0 0.0833 3.5706 -0.0311 H 0 0 0.6302 5.2305 -0.4272 H 0 0 -1.6908 5.0778 -1.0959 H 0 0 -0.7197 5.0419 -2.6019 H 0 0 -3.4783 3.8888 -2.0090 H 0 0 -2.6554 3.9345 -3.5999 H 0 0 -4.2380 2.0411 -3.5612 H 0 0 -2.5653 1.4073 -3.5584 H 0 0 -4.8819 -0.0845 -2.5439 H 0 0 -3.1694 -0.5866 -2.4971 H 0 0 -3.2697 -0.6010 0.0196 H 0 0 -4.9635 -0.1468 -0.0467 H 0 0 -3.8081 -2.6015 -1.1900 H 0 0 -4.6414 -2.5063 0.2086 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 23 > 4.55190999999999 > 75.79332 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.0915 -0.7125 3.4726 N 0 0 -2.3850 -1.2527 4.7011 C 0 0 -1.2072 -1.2773 5.6471 C 0 0 -0.9801 -2.5968 6.1172 O 0 0 -0.1379 -3.3641 5.2745 C 0 0 -0.8969 -4.0648 4.1607 C 0 0 -0.0784 -4.3609 3.0839 N 0 0 -2.0915 -4.3372 4.2425 O 0 0 -3.4862 -1.6997 5.0122 O 0 0 -0.5408 -5.0418 1.8863 C 0 0 -0.8628 -4.0538 0.7738 C 0 0 -2.1660 -3.5053 0.9794 O 0 0 -2.4809 -2.5317 -0.0184 C 0 0 -3.9679 -2.2169 0.0355 C 0 0 -4.2563 -1.5048 1.2382 O 0 0 -5.6165 -1.0667 1.2743 C 0 0 -5.8685 -0.3566 2.5949 C 0 0 -5.0974 0.8444 2.6182 O 0 0 -5.2599 1.5595 3.8443 C 0 0 -4.3646 2.7881 3.8020 C 0 0 -3.0071 2.3487 3.8265 O 0 0 -2.0858 3.4352 3.7363 C 0 0 -0.6812 2.8570 3.6606 C 0 0 -0.5532 2.1715 2.4148 O 0 0 0.7241 1.5629 2.2650 C 0 0 0.7256 0.7790 0.9637 C 0 0 1.9784 0.1200 0.8208 O 0 0 2.0082 -0.7050 -0.3449 C 0 0 3.3592 -1.3981 -0.4083 C 0 0 4.3432 -0.4335 -0.7839 O 0 0 5.6540 -0.9996 -0.8119 C 0 0 6.6082 0.0225 -1.4092 C 0 0 6.2883 0.1665 -2.7933 O 0 0 7.1933 1.0421 -3.4671 C 0 0 6.7528 1.1402 -4.9191 C 0 0 5.5527 1.9132 -4.9725 O 0 0 4.9347 1.8461 -6.2576 C 0 0 3.7591 2.8098 -6.2835 C 0 0 2.7970 2.3855 -5.3174 O 0 0 1.6099 3.1778 -5.3694 C 0 0 0.7424 2.8342 -4.1688 C 0 0 0.2877 1.4865 -4.2950 O 0 0 -0.5684 1.1197 -3.2128 C 0 0 -0.9233 -0.3572 -3.3273 C 0 0 -1.8007 -0.5899 -4.4700 N 0 0 -2.7999 -0.6473 2.7493 H 0 0 -1.1704 -0.3607 3.2357 H 0 0 -0.3033 -0.8399 5.2093 H 0 0 -1.4795 -0.6588 6.5092 H 0 0 0.6864 -2.7588 4.8803 H 0 0 0.3062 -4.1533 5.8917 H 0 0 0.9017 -4.0962 3.1189 H 0 0 0.2800 -5.6956 1.5754 H 0 0 -1.4130 -5.6555 2.1340 H 0 0 -0.1200 -3.2493 0.7354 H 0 0 -0.8618 -4.5863 -0.1843 H 0 0 -1.8874 -1.6315 0.1739 H 0 0 -2.2360 -2.9267 -1.0109 H 0 0 -4.2381 -1.5978 -0.8272 H 0 0 -4.5550 -3.1420 0.0221 H 0 0 -5.7920 -0.3811 0.4376 H 0 0 -6.2805 -1.9333 1.1864 H 0 0 -6.9309 -0.1064 2.6868 H 0 0 -5.5689 -0.9962 3.4313 H 0 0 -6.3070 1.8622 3.9495 H 0 0 -4.9762 0.9115 4.6810 H 0 0 -4.5441 3.3561 2.8822 H 0 0 -4.5550 3.4232 4.6734 H 0 0 -2.3026 4.0212 2.8360 H 0 0 -2.1870 4.0682 4.6242 H 0 0 0.0605 3.6610 3.7102 H 0 0 -0.5165 2.1486 4.4804 H 0 0 1.5080 2.3290 2.2487 H 0 0 0.9295 0.8909 3.1069 H 0 0 -0.0901 0.0462 0.9701 H 0 0 0.5593 1.4569 0.1186 H 0 0 1.2124 -1.4537 -0.2763 H 0 0 1.8538 -0.0811 -1.2320 H 0 0 3.6208 -1.8242 0.5669 H 0 0 3.3319 -2.1905 -1.1640 H 0 0 5.9569 -1.2451 0.2114 H 0 0 5.6471 -1.9094 -1.4231 H 0 0 6.4959 0.9930 -0.9136 H 0 0 7.6402 -0.3298 -1.3073 H 0 0 7.1700 2.0268 -2.9875 H 0 0 8.2042 0.6246 -3.4120 H 0 0 7.5211 1.6447 -5.5141 H 0 0 6.5672 0.1398 -5.3268 H 0 0 5.6582 2.1222 -7.0325 H 0 0 4.5872 0.8208 -6.4269 H 0 0 4.0940 3.8208 -6.0253 H 0 0 3.3053 2.8154 -7.2804 H 0 0 1.8719 4.2412 -5.3381 H 0 0 1.0814 2.9557 -6.3030 H 0 0 1.3235 2.9286 -3.2445 H 0 0 -0.1206 3.5078 -4.1316 H 0 0 -0.0425 1.2873 -2.2667 H 0 0 -1.4704 1.7434 -3.2243 H 0 0 -0.0149 -0.9573 -3.4473 H 0 0 -1.4356 -0.6832 -2.4170 H 0 0 -1.3302 -0.2996 -5.3262 H 0 0 -1.9759 -1.5895 -4.5631 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 24 > 4.60865 > 75.85006 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.9305 -1.6480 5.5875 N 0 0 1.2491 -2.6910 5.0040 C 0 0 -0.1234 -2.9129 5.5851 C 0 0 -0.9993 -2.1088 4.8121 O 0 0 -2.3532 -2.2701 5.2038 C 0 0 -3.1939 -1.3234 4.3761 C 0 0 -4.5499 -1.4711 4.6304 N 0 0 -2.7052 -0.5239 3.5818 O 0 0 1.6914 -3.3724 4.0826 O 0 0 -5.5628 -0.6649 3.9691 C 0 0 -5.9663 0.5407 4.8084 C 0 0 -4.8275 1.3739 5.0088 O 0 0 -5.1716 2.6408 5.5683 C 0 0 -3.9010 3.2834 6.1019 C 0 0 -3.0021 3.4944 5.0144 O 0 0 -1.7384 3.9905 5.4575 C 0 0 -0.7699 3.9424 4.2869 C 0 0 -0.5678 2.5709 3.9455 O 0 0 0.4030 2.4083 2.9196 C 0 0 0.3999 0.9520 2.4902 C 0 0 1.3722 0.7699 1.4683 O 0 0 1.3955 -0.5755 1.0048 C 0 0 2.4404 -0.6935 -0.0897 C 0 0 2.4460 -2.0328 -0.5713 O 0 0 3.3799 -2.2030 -1.6306 C 0 0 3.3046 -3.6355 -2.1309 C 0 0 4.1817 -3.7589 -3.2425 O 0 0 4.1353 -5.0581 -3.8334 C 0 0 4.9555 -5.0048 -5.1126 C 0 0 4.2734 -4.1392 -6.0197 O 0 0 5.0661 -3.8019 -7.1561 C 0 0 4.2847 -2.7930 -7.9833 C 0 0 4.1232 -1.6105 -7.1981 O 0 0 3.3912 -0.6005 -7.8910 C 0 0 3.1563 0.5572 -6.9325 C 0 0 2.2055 0.1422 -5.9493 O 0 0 1.9404 1.1712 -5.0017 C 0 0 0.8369 0.7049 -4.0659 C 0 0 0.5377 1.7571 -3.1546 O 0 0 -0.5705 1.4389 -2.3193 C 0 0 -0.8843 2.6454 -1.4502 C 0 0 -2.0555 2.3716 -0.6884 O 0 0 -2.4713 3.5081 0.0685 C 0 0 -3.7390 3.1647 0.8412 C 0 0 -3.4651 2.1742 1.8753 N 0 0 2.8623 -1.3957 5.2755 H 0 0 1.5348 -1.0907 6.3378 H 0 0 -0.3827 -3.9731 5.4946 H 0 0 -0.1548 -2.6162 6.6388 H 0 0 -2.6777 -3.2998 5.0192 H 0 0 -2.4762 -2.0184 6.2629 H 0 0 -4.8587 -2.1583 5.3117 H 0 0 -5.1717 -0.3369 3.0004 H 0 0 -6.4287 -1.3111 3.7956 H 0 0 -6.7494 1.1008 4.2847 H 0 0 -6.3480 0.2196 5.7842 H 0 0 -5.6157 3.2567 4.7790 H 0 0 -5.8903 2.5139 6.3855 H 0 0 -4.1307 4.2432 6.5764 H 0 0 -3.4319 2.6150 6.8331 H 0 0 -1.8611 5.0193 5.8112 H 0 0 -1.3625 3.3625 6.2736 H 0 0 -1.1881 4.4667 3.4206 H 0 0 0.1850 4.3971 4.5712 H 0 0 0.1737 3.0509 2.0622 H 0 0 1.3930 2.6930 3.2945 H 0 0 0.6252 0.3061 3.3471 H 0 0 -0.5936 0.6776 2.1164 H 0 0 1.6368 -1.2563 1.8298 H 0 0 0.4106 -0.8584 0.6139 H 0 0 2.2080 0.0027 -0.9046 H 0 0 3.4293 -0.4294 0.3038 H 0 0 3.1524 -1.5105 -2.4501 H 0 0 4.3947 -1.9811 -1.2792 H 0 0 3.5963 -4.3334 -1.3376 H 0 0 2.2763 -3.8730 -2.4286 H 0 0 4.5590 -5.7875 -3.1356 H 0 0 3.0959 -5.3205 -4.0608 H 0 0 5.9547 -4.6072 -4.9014 H 0 0 5.0392 -6.0001 -5.5604 H 0 0 6.0107 -3.3587 -6.8209 H 0 0 5.2674 -4.7046 -7.7420 H 0 0 4.8310 -2.5528 -8.9015 H 0 0 3.2960 -3.1936 -8.2339 H 0 0 3.9780 -0.2631 -8.7518 H 0 0 2.4343 -1.0111 -8.2325 H 0 0 4.0902 0.8397 -6.4338 H 0 0 2.7540 1.4157 -7.4810 H 0 0 2.8483 1.3990 -4.4309 H 0 0 1.6281 2.0889 -5.5147 H 0 0 -0.0540 0.4405 -4.6486 H 0 0 1.1549 -0.1890 -3.5169 H 0 0 -1.4453 1.1850 -2.9302 H 0 0 -0.3354 0.5703 -1.6932 H 0 0 -0.0420 2.8585 -0.7814 H 0 0 -1.0410 3.5273 -2.0832 H 0 0 -1.6703 3.8222 0.7469 H 0 0 -2.6869 4.3346 -0.6187 H 0 0 -4.1439 4.0686 1.3077 H 0 0 -4.4950 2.7581 0.1615 H 0 0 -2.7706 2.5373 2.5268 H 0 0 -4.3101 2.0114 2.4212 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 25 > 4.70733 > 75.94874 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.3073 0.7569 -0.4786 N 0 0 -1.2600 -0.3029 0.3966 C 0 0 0.1409 -0.7782 0.7008 C 0 0 0.9235 0.3144 1.1492 O 0 0 2.2572 -0.0855 1.4257 C 0 0 3.0070 1.1692 1.7966 C 0 0 2.9100 1.4716 3.1445 N 0 0 3.6128 1.8321 0.9581 O 0 0 -2.2539 -0.8612 0.8532 O 0 0 3.5445 2.6361 3.7387 C 0 0 2.6789 3.8804 3.5953 C 0 0 1.5209 3.7296 4.4164 O 0 0 0.6537 4.8605 4.3223 C 0 0 -0.5525 4.6181 5.2156 C 0 0 -1.3160 3.5486 4.6574 O 0 0 -2.5021 3.2904 5.4104 C 0 0 -3.2152 2.1057 4.7787 C 0 0 -3.6939 2.5026 3.4933 O 0 0 -4.2610 1.4101 2.7786 C 0 0 -4.6684 1.8956 1.3981 C 0 0 -5.0904 0.7797 0.6209 O 0 0 -5.5102 1.1769 -0.6853 C 0 0 -5.7712 -0.0706 -1.5151 C 0 0 -4.5170 -0.7027 -1.7708 O 0 0 -4.6434 -1.8087 -2.6667 C 0 0 -3.2628 -2.4201 -2.8454 C 0 0 -2.9274 -3.1214 -1.6482 O 0 0 -1.5409 -3.4370 -1.5829 C 0 0 -1.2877 -4.2318 -0.3119 C 0 0 0.0932 -4.1464 0.0238 O 0 0 0.4457 -5.0526 1.0686 C 0 0 1.7010 -4.5470 1.7626 C 0 0 2.7687 -4.4814 0.8192 O 0 0 4.0125 -4.1712 1.4524 C 0 0 5.0328 -3.8551 0.3711 C 0 0 4.7353 -2.5583 -0.1481 O 0 0 5.5538 -2.2312 -1.2702 C 0 0 5.2508 -0.8007 -1.6872 C 0 0 3.8899 -0.7330 -2.1109 O 0 0 3.5604 0.5482 -2.6469 C 0 0 2.0580 0.5979 -2.8704 C 0 0 1.7145 -0.3617 -3.8693 O 0 0 0.3094 -0.3913 -4.1148 C 0 0 0.0036 -1.4903 -5.1249 C 0 0 0.5378 -1.1462 -6.4389 N 0 0 -2.1945 1.1506 -0.7739 H 0 0 -0.4678 1.1893 -0.8496 H 0 0 0.0881 -1.5426 1.4832 H 0 0 0.5720 -1.2104 -0.2083 H 0 0 2.2813 -0.8108 2.2461 H 0 0 2.7233 -0.5267 0.5389 H 0 0 2.3587 0.8727 3.7521 H 0 0 3.7126 2.3989 4.7941 H 0 0 4.5110 2.7927 3.2489 H 0 0 3.2432 4.7565 3.9337 H 0 0 2.3774 4.0300 2.5522 H 0 0 1.1891 5.7564 4.6546 H 0 0 0.3363 4.9839 3.2807 H 0 0 -0.2312 4.3383 6.2250 H 0 0 -1.1692 5.5221 5.2605 H 0 0 -2.2329 3.0541 6.4454 H 0 0 -3.1411 4.1801 5.3869 H 0 0 -2.5197 1.2660 4.6656 H 0 0 -4.0644 1.8011 5.3994 H 0 0 -3.5308 0.5982 2.6911 H 0 0 -5.1331 1.0184 3.3151 H 0 0 -5.4789 2.6293 1.4825 H 0 0 -3.8189 2.3899 0.9114 H 0 0 -6.4272 1.7692 -0.5985 H 0 0 -4.7245 1.7809 -1.1539 H 0 0 -6.4178 -0.7694 -0.9733 H 0 0 -6.2403 0.2100 -2.4643 H 0 0 -5.3422 -2.5397 -2.2452 H 0 0 -5.0173 -1.4467 -3.6302 H 0 0 -3.2637 -3.1315 -3.6774 H 0 0 -2.5274 -1.6305 -3.0344 H 0 0 -1.2415 -4.0250 -2.4586 H 0 0 -0.9520 -2.5143 -1.5848 H 0 0 -1.8829 -3.8306 0.5169 H 0 0 -1.5848 -5.2764 -0.4646 H 0 0 -0.3640 -5.1311 1.8031 H 0 0 0.6228 -6.0348 0.6174 H 0 0 1.5289 -3.5422 2.1637 H 0 0 1.9673 -5.2250 2.5810 H 0 0 3.8849 -3.3103 2.1189 H 0 0 4.3343 -5.0431 2.0313 H 0 0 6.0404 -3.8398 0.7994 H 0 0 4.9820 -4.5957 -0.4350 H 0 0 6.6107 -2.3233 -0.9977 H 0 0 5.3223 -2.9217 -2.0889 H 0 0 5.3891 -0.1203 -0.8396 H 0 0 5.9113 -0.5050 -2.5094 H 0 0 3.8552 1.3344 -1.9436 H 0 0 4.0949 0.6805 -3.5939 H 0 0 1.5342 0.3507 -1.9414 H 0 0 1.7613 1.5974 -3.2058 H 0 0 -0.2134 -0.6106 -3.1772 H 0 0 -0.0267 0.5858 -4.4818 H 0 0 0.4463 -2.4374 -4.7979 H 0 0 -1.0791 -1.6252 -5.2087 H 0 0 1.5482 -1.0275 -6.3761 H 0 0 0.3799 -1.9214 -7.0812 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 26 > 4.84867 > 76.09008 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.5654 -7.8118 8.6520 N 0 0 0.5292 -6.4370 8.5694 C 0 0 -0.7596 -5.9296 7.9627 C 0 0 -0.6874 -4.5172 7.8620 O 0 0 -1.8568 -3.9684 7.2769 C 0 0 -1.6834 -2.4685 7.1613 C 0 0 -2.7470 -1.8794 6.4932 N 0 0 -0.7077 -1.8726 7.6101 O 0 0 1.4401 -5.7049 8.9455 O 0 0 -2.8164 -0.4550 6.2071 C 0 0 -2.1867 -0.1329 4.8582 C 0 0 -0.7709 -0.2678 4.9684 O 0 0 -0.1204 -0.1127 3.7133 C 0 0 1.3749 -0.2796 3.9227 C 0 0 2.0192 -0.2242 2.6561 O 0 0 3.4369 -0.3574 2.7716 C 0 0 4.0163 -0.4203 1.3679 C 0 0 3.6434 -1.6724 0.7909 O 0 0 3.9234 -1.7222 -0.6074 C 0 0 3.6155 -3.1229 -1.1131 C 0 0 2.2184 -3.3700 -0.9511 O 0 0 1.8330 -4.6250 -1.5135 C 0 0 0.3814 -4.8943 -1.1486 C 0 0 -0.4378 -3.9110 -1.7800 O 0 0 -1.8253 -4.1237 -1.5133 C 0 0 -2.6005 -2.9438 -2.0769 C 0 0 -2.3053 -1.8015 -1.2723 O 0 0 -2.9035 -0.6132 -1.7884 C 0 0 -2.5349 0.5414 -0.8706 C 0 0 -1.1244 0.7480 -0.9545 O 0 0 -0.6997 1.8476 -0.1496 C 0 0 0.8163 1.9364 -0.2195 C 0 0 1.1898 2.3062 -1.5476 O 0 0 2.6015 2.4821 -1.6702 C 0 0 2.9300 2.7736 -3.1255 C 0 0 2.3882 4.0490 -3.4692 O 0 0 2.7084 4.4127 -4.8130 C 0 0 2.0239 5.7323 -5.1306 C 0 0 0.6175 5.4983 -5.2154 O 0 0 -0.1016 6.6952 -5.5150 C 0 0 -1.5785 6.3519 -5.6283 C 0 0 -1.7687 5.5692 -6.8078 O 0 0 -3.1353 5.1979 -6.9835 C 0 0 -3.2649 4.3612 -8.2504 C 0 0 -3.0293 5.1808 -9.4351 N 0 0 1.3733 -8.2899 9.0370 H 0 0 -0.2023 -8.3947 8.3342 H 0 0 -0.8830 -6.3730 6.9683 H 0 0 -1.5951 -6.2200 8.6094 H 0 0 -2.0102 -4.3884 6.2765 H 0 0 -2.7277 -4.1758 7.9084 H 0 0 -3.5089 -2.4632 6.1607 H 0 0 -3.8768 -0.1859 6.2024 H 0 0 -2.3113 0.0898 7.0117 H 0 0 -2.5701 -0.8079 4.0839 H 0 0 -2.4201 0.9007 4.5803 H 0 0 -0.4849 -0.8643 3.0028 H 0 0 -0.3345 0.8774 3.2945 H 0 0 1.7539 0.5132 4.5785 H 0 0 1.5800 -1.2418 4.4069 H 0 0 3.8350 0.5118 3.3055 H 0 0 3.6742 -1.2738 3.3237 H 0 0 3.6223 0.4009 0.7600 H 0 0 5.1090 -0.3605 1.4044 H 0 0 3.2908 -0.9889 -1.1195 H 0 0 4.9787 -1.4858 -0.7822 H 0 0 3.8848 -3.2027 -2.1719 H 0 0 4.1740 -3.8666 -0.5338 H 0 0 1.9508 -4.5735 -2.6015 H 0 0 2.4679 -5.4218 -1.1111 H 0 0 0.0882 -5.8914 -1.4945 H 0 0 0.2465 -4.8261 -0.0633 H 0 0 -2.1433 -5.0520 -1.9995 H 0 0 -1.9831 -4.1991 -0.4312 H 0 0 -2.2993 -2.7490 -3.1124 H 0 0 -3.6764 -3.1434 -2.0342 H 0 0 -2.5225 -0.4301 -2.7994 H 0 0 -3.9914 -0.7357 -1.8196 H 0 0 -3.0578 1.4506 -1.1859 H 0 0 -2.7989 0.3030 0.1659 H 0 0 -1.1556 2.7667 -0.5341 H 0 0 -1.0134 1.6849 0.8870 H 0 0 1.1774 2.6920 0.4865 H 0 0 1.2636 0.9649 0.0166 H 0 0 2.9124 3.3171 -1.0327 H 0 0 3.1128 1.5669 -1.3557 H 0 0 4.0165 2.7896 -3.2639 H 0 0 2.4863 2.0107 -3.7751 H 0 0 3.7942 4.5244 -4.9035 H 0 0 2.3588 3.6288 -5.4944 H 0 0 2.2203 6.4667 -4.3416 H 0 0 2.3840 6.1151 -6.0916 H 0 0 0.0524 7.4190 -4.7076 H 0 0 0.2663 7.1105 -6.4600 H 0 0 -1.9048 5.7743 -4.7562 H 0 0 -2.1690 7.2712 -5.7061 H 0 0 -3.4556 4.5996 -6.1227 H 0 0 -3.7645 6.0942 -7.0401 H 0 0 -2.5407 3.5397 -8.2378 H 0 0 -4.2713 3.9352 -8.3102 H 0 0 -2.0900 5.5747 -9.3961 H 0 0 -3.0585 4.5906 -10.2654 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 27 > 4.90553 > 76.14694 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.2339 -7.0220 6.7665 N 0 0 -0.8810 -5.8525 6.1288 C 0 0 -2.0685 -5.1551 5.5045 C 0 0 -1.6106 -3.9837 4.8506 O 0 0 -2.6735 -3.2772 4.2296 C 0 0 -2.0376 -2.0777 3.5724 C 0 0 -1.5300 -2.3652 2.3161 N 0 0 -1.9821 -0.9871 4.1354 O 0 0 0.2676 -5.4225 6.0724 O 0 0 -0.8278 -1.3908 1.4980 C 0 0 -1.7864 -0.5338 0.6834 C 0 0 -2.4081 0.4126 1.5499 O 0 0 -3.2194 1.3449 0.8379 C 0 0 -3.8414 2.3028 1.8424 C 0 0 -2.7940 3.0547 2.4571 O 0 0 -3.3024 4.0541 3.3422 C 0 0 -2.1244 4.7016 4.0535 C 0 0 -1.6261 3.7813 5.0265 O 0 0 -0.4196 4.2487 5.6304 C 0 0 -0.0352 3.2975 6.7537 C 0 0 0.2642 2.0214 6.1893 O 0 0 0.7363 1.0991 7.1732 C 0 0 0.8518 -0.2698 6.5221 C 0 0 1.8827 -0.2180 5.5364 O 0 0 1.9055 -1.3964 4.7316 C 0 0 3.0129 -1.2580 3.7001 C 0 0 2.7118 -0.1490 2.8509 O 0 0 3.6629 -0.0210 1.7937 C 0 0 3.4684 1.3281 1.1193 C 0 0 2.2252 1.3301 0.4154 O 0 0 2.0243 2.5655 -0.2757 C 0 0 0.6833 2.5215 -0.9898 C 0 0 0.7609 1.5658 -2.0479 O 0 0 -0.4392 1.5343 -2.8220 C 0 0 -0.3025 0.4501 -3.8790 C 0 0 0.6586 0.8760 -4.8460 O 0 0 0.8478 -0.0996 -5.8653 C 0 0 1.8547 0.4323 -6.8709 C 0 0 2.0458 -0.5480 -7.8854 O 0 0 2.9697 -0.1081 -8.8813 C 0 0 3.1258 -1.2140 -9.9132 C 0 0 1.8997 -1.3341 -10.6362 O 0 0 1.9651 -2.3644 -11.6220 C 0 0 0.6214 -2.4232 -12.3360 C 0 0 0.6285 -3.4531 -13.3643 N 0 0 -0.5359 -7.5936 7.2307 H 0 0 -2.1921 -7.3557 6.7972 H 0 0 -2.5395 -5.8313 4.7823 H 0 0 -2.7821 -4.8927 6.2934 H 0 0 -3.1774 -3.9036 3.4855 H 0 0 -3.4005 -2.9369 4.9747 H 0 0 -1.6337 -3.3038 1.9420 H 0 0 -0.2145 -0.7643 2.1541 H 0 0 -0.1710 -1.9583 0.8314 H 0 0 -1.2174 0.0017 -0.0827 H 0 0 -2.5523 -1.1484 0.1973 H 0 0 -2.5933 1.8975 0.1288 H 0 0 -4.0050 0.8080 0.2955 H 0 0 -4.5320 2.9818 1.3305 H 0 0 -4.3779 1.7451 2.6183 H 0 0 -3.8420 4.8036 2.7539 H 0 0 -3.9817 3.5913 4.0671 H 0 0 -1.3313 4.9447 3.3373 H 0 0 -2.4519 5.6116 4.5669 H 0 0 0.3676 4.2750 4.8688 H 0 0 -0.5744 5.2547 6.0353 H 0 0 0.8441 3.6829 7.2813 H 0 0 -0.8678 3.1858 7.4574 H 0 0 1.7128 1.4386 7.5349 H 0 0 0.0275 1.0529 8.0071 H 0 0 1.1113 -1.0255 7.2708 H 0 0 -0.0988 -0.5356 6.0475 H 0 0 2.0886 -2.2704 5.3658 H 0 0 0.9394 -1.5046 4.2292 H 0 0 3.9705 -1.0700 4.1982 H 0 0 3.0817 -2.1732 3.1021 H 0 0 4.6788 -0.0776 2.2005 H 0 0 3.5054 -0.8376 1.0805 H 0 0 3.4547 2.1275 1.8689 H 0 0 4.2851 1.5029 0.4102 H 0 0 2.0300 3.3886 0.4472 H 0 0 2.8344 2.7056 -1.0003 H 0 0 -0.1084 2.2238 -0.2946 H 0 0 0.4557 3.5086 -1.4065 H 0 0 -1.2883 1.3087 -2.1690 H 0 0 -0.5863 2.5124 -3.2933 H 0 0 0.0360 -0.4872 -3.4230 H 0 0 -1.2662 0.2932 -4.3753 H 0 0 1.2133 -1.0361 -5.4275 H 0 0 -0.1037 -0.3134 -6.3667 H 0 0 1.4862 1.3667 -7.3111 H 0 0 2.8062 0.6495 -6.3709 H 0 0 2.5832 0.8025 -9.3528 H 0 0 3.9370 0.1005 -8.4114 H 0 0 3.9327 -0.9616 -10.6096 H 0 0 3.3473 -2.1671 -9.4197 H 0 0 2.7677 -2.1367 -12.3338 H 0 0 2.1822 -3.3220 -11.1339 H 0 0 -0.1781 -2.6201 -11.6123 H 0 0 0.3982 -1.4502 -12.7881 H 0 0 0.8034 -4.3628 -12.9394 H 0 0 -0.2947 -3.5107 -13.7921 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 28 > 4.98215 > 76.22356 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.5810 0.5616 4.6845 N 0 0 -2.5052 0.2318 3.8931 C 0 0 -2.1108 -1.2192 3.9917 C 0 0 -1.1533 -1.3040 5.0351 O 0 0 -0.7566 -2.6434 5.2729 C 0 0 0.2660 -2.6698 6.3902 C 0 0 0.4700 -3.9578 6.8614 N 0 0 0.8273 -1.6612 6.8082 O 0 0 -1.9033 1.0326 3.1827 O 0 0 1.3573 -4.2799 7.9686 C 0 0 0.6360 -4.1428 9.3038 C 0 0 0.6344 -2.7685 9.6889 O 0 0 -0.3666 -2.4613 10.6608 C 0 0 -1.6183 -1.9653 9.9495 C 0 0 -1.3138 -0.6942 9.3737 O 0 0 -2.3562 -0.2192 8.5232 C 0 0 -1.9522 1.1513 8.0019 C 0 0 -0.7803 0.9978 7.2019 O 0 0 -0.3560 2.2312 6.6237 C 0 0 0.9970 2.0086 5.9653 C 0 0 0.8267 1.1384 4.8470 O 0 0 2.0695 0.8515 4.2048 C 0 0 1.8048 -0.0864 3.0381 C 0 0 1.0735 0.6281 2.0422 O 0 0 0.7624 -0.1925 0.9219 C 0 0 -0.0336 0.6328 -0.0745 C 0 0 -0.3656 -0.1867 -1.1898 O 0 0 -1.1197 0.5302 -2.1612 C 0 0 -1.4417 -0.4024 -3.3160 C 0 0 -2.1825 0.3224 -4.2917 O 0 0 -2.5145 -0.4913 -5.4171 C 0 0 -3.2720 0.3621 -6.4221 C 0 0 -2.3680 1.3244 -6.9662 O 0 0 -2.9905 2.1342 -7.9643 C 0 0 -1.9655 3.1322 -8.4796 C 0 0 -0.9524 2.4132 -9.1830 O 0 0 0.0595 3.2815 -9.6947 C 0 0 1.1369 2.4256 -10.3412 C 0 0 1.8028 1.6961 -9.3099 O 0 0 2.8152 0.8421 -9.8298 C 0 0 3.4492 0.0889 -8.6727 C 0 0 4.4547 -0.7783 -9.1852 O 0 0 5.0836 -1.5283 -8.1463 C 0 0 6.1378 -2.4256 -8.7795 C 0 0 6.8195 -3.2133 -7.7632 N 0 0 -3.9373 1.5114 4.7091 H 0 0 -4.0484 -0.1155 5.2785 H 0 0 -2.9855 -1.8401 4.2141 H 0 0 -1.6727 -1.5369 3.0398 H 0 0 -1.6269 -3.2418 5.5648 H 0 0 -0.2978 -3.0676 4.3729 H 0 0 -0.0443 -4.7251 6.4385 H 0 0 1.6732 -5.3166 7.8169 H 0 0 2.2325 -3.6237 7.9202 H 0 0 -0.3848 -4.5368 9.2336 H 0 0 1.1771 -4.7007 10.0756 H 0 0 -0.5786 -3.3307 11.2933 H 0 0 0.0410 -1.6665 11.2944 H 0 0 -1.9192 -2.6625 9.1602 H 0 0 -2.4369 -1.8430 10.6661 H 0 0 -2.4834 -0.9194 7.6903 H 0 0 -3.2902 -0.1459 9.0902 H 0 0 -2.7597 1.5777 7.3981 H 0 0 -1.7248 1.8217 8.8382 H 0 0 -1.0992 2.5494 5.8847 H 0 0 -0.2622 2.9929 7.4053 H 0 0 1.4046 2.9648 5.6200 H 0 0 1.6913 1.5473 6.6768 H 0 0 2.5139 1.7878 3.8493 H 0 0 2.7444 0.3700 4.9206 H 0 0 2.7540 -0.4288 2.6126 H 0 0 1.2164 -0.9492 3.3682 H 0 0 1.6838 -0.5604 0.4550 H 0 0 0.1769 -1.0634 1.2396 H 0 0 -0.9465 1.0133 0.3989 H 0 0 0.5577 1.4962 -0.4023 H 0 0 -2.0478 0.9090 -1.7162 H 0 0 -0.5465 1.3919 -2.5241 H 0 0 -0.5142 -0.7891 -3.7549 H 0 0 -2.0252 -1.2584 -2.9566 H 0 0 -1.5929 -0.8789 -5.8661 H 0 0 -3.1438 -1.3247 -5.0868 H 0 0 -3.6586 -0.2709 -7.2281 H 0 0 -4.1006 0.8865 -5.9331 H 0 0 -3.3399 1.4917 -8.7802 H 0 0 -3.8398 2.6666 -7.5229 H 0 0 -2.4453 3.8432 -9.1607 H 0 0 -1.5080 3.6720 -7.6429 H 0 0 -0.3841 3.9524 -10.4378 H 0 0 0.4842 3.8682 -8.8723 H 0 0 0.6894 1.7202 -11.0504 H 0 0 1.8613 3.0629 -10.8592 H 0 0 2.3830 0.1332 -10.5462 H 0 0 3.5743 1.4322 -10.3569 H 0 0 3.8883 0.7973 -7.9600 H 0 0 2.6852 -0.4908 -8.1406 H 0 0 5.5470 -0.8398 -7.4295 H 0 0 4.3299 -2.1310 -7.6254 H 0 0 5.6711 -3.0873 -9.5181 H 0 0 6.8659 -1.8155 -9.3256 H 0 0 6.1474 -3.8079 -7.2801 H 0 0 7.4850 -3.8413 -8.2119 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 29 > 5.01514999999999 > 76.25656 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.1822 -9.5432 2.5726 N 0 0 2.4000 -8.5616 3.1406 C 0 0 2.1089 -7.4305 2.1812 C 0 0 1.3006 -6.4708 2.8392 O 0 0 0.9969 -5.3667 2.0023 C 0 0 0.0796 -4.4314 2.7616 C 0 0 -0.2379 -3.3037 2.0194 N 0 0 -0.3250 -4.6704 3.8965 O 0 0 1.9859 -8.5980 4.2956 O 0 0 -1.1631 -2.2911 2.4981 C 0 0 -0.8424 -0.9171 1.9313 C 0 0 -1.0855 -0.9294 0.5253 O 0 0 -1.0539 0.3810 -0.0286 C 0 0 -1.1664 0.2751 -1.5396 C 0 0 -1.2582 1.5880 -2.0812 O 0 0 -1.2925 1.5734 -3.5089 C 0 0 -1.5562 2.9902 -3.9935 C 0 0 -2.9090 3.3222 -3.6767 O 0 0 -3.2312 4.6621 -4.0491 C 0 0 -4.6894 4.9196 -3.7021 C 0 0 -4.8256 4.8923 -2.2814 O 0 0 -6.1564 5.2024 -1.8655 C 0 0 -6.2159 5.0983 -0.3496 C 0 0 -5.3927 6.1269 0.1994 O 0 0 -5.3173 6.0527 1.6232 C 0 0 -4.2902 7.0706 2.0939 C 0 0 -3.0128 6.6562 1.6103 O 0 0 -1.9681 7.5468 2.0022 C 0 0 -0.6824 7.0647 1.3491 C 0 0 -0.3104 5.8246 1.9519 O 0 0 0.7109 5.1617 1.2150 C 0 0 1.0839 3.8831 1.9450 C 0 0 1.9719 3.1326 1.1247 O 0 0 2.4070 1.9406 1.7686 C 0 0 3.0661 1.0467 0.7332 C 0 0 3.4524 -0.1717 1.3589 O 0 0 3.8548 -1.1453 0.4026 C 0 0 4.3167 -2.3933 1.1341 C 0 0 4.5875 -3.4023 0.1685 O 0 0 5.0708 -4.6037 0.7684 C 0 0 5.1036 -5.6843 -0.3004 C 0 0 3.7564 -5.9787 -0.6735 O 0 0 3.6889 -6.9763 -1.6904 C 0 0 2.2281 -7.2248 -2.0480 C 0 0 1.6469 -6.0555 -2.7006 N 0 0 3.4576 -10.3621 3.1045 H 0 0 3.5090 -9.4909 1.6131 H 0 0 3.0574 -6.9793 1.8735 H 0 0 1.5823 -7.8327 1.3093 H 0 0 1.9141 -4.8319 1.7361 H 0 0 0.4841 -5.7068 1.0957 H 0 0 0.0977 -3.2297 1.0632 H 0 0 -2.1632 -2.6128 2.1879 H 0 0 -1.1306 -2.2660 3.5922 H 0 0 -1.4882 -0.1717 2.4098 H 0 0 0.2054 -0.6553 2.1138 H 0 0 -1.8853 0.9736 0.3714 H 0 0 -0.1225 0.8912 0.2402 H 0 0 -0.2896 -0.2448 -1.9440 H 0 0 -2.0561 -0.3052 -1.8118 H 0 0 -0.3252 1.2219 -3.8832 H 0 0 -2.0882 0.9011 -3.8497 H 0 0 -0.8826 3.6970 -3.4960 H 0 0 -1.4180 3.0465 -5.0784 H 0 0 -2.5817 5.3522 -3.4989 H 0 0 -3.0766 4.7882 -5.1261 H 0 0 -4.9925 5.9017 -4.0806 H 0 0 -5.3285 4.1424 -4.1357 H 0 0 -6.4024 6.2203 -2.1883 H 0 0 -6.8567 4.4911 -2.3165 H 0 0 -7.2451 5.2327 -0.0004 H 0 0 -5.8397 4.1213 -0.0257 H 0 0 -6.3006 6.2785 2.0487 H 0 0 -5.0082 5.0441 1.9203 H 0 0 -4.5225 8.0624 1.6901 H 0 0 -4.2722 7.1096 3.1881 H 0 0 -2.2022 8.5601 1.6593 H 0 0 -1.8785 7.5338 3.0939 H 0 0 -0.8412 6.9208 0.2740 H 0 0 0.1218 7.7903 1.5086 H 0 0 0.3494 4.9249 0.2070 H 0 0 1.5906 5.8083 1.1135 H 0 0 1.5583 4.1219 2.9043 H 0 0 0.1821 3.2944 2.1532 H 0 0 3.1140 2.1882 2.5688 H 0 0 1.5602 1.4144 2.2247 H 0 0 2.3640 0.8529 -0.0870 H 0 0 3.9465 1.5415 0.3065 H 0 0 3.0134 -1.3892 -0.2577 H 0 0 4.6677 -0.7549 -0.2214 H 0 0 5.2161 -2.1752 1.7219 H 0 0 3.5366 -2.7337 1.8256 H 0 0 6.0778 -4.4265 1.1602 H 0 0 4.4058 -4.9003 1.5865 H 0 0 5.6523 -5.3333 -1.1815 H 0 0 5.5767 -6.5891 0.0957 H 0 0 4.2579 -6.6557 -2.5713 H 0 0 4.1296 -7.9042 -1.3081 H 0 0 2.1523 -8.0862 -2.7192 H 0 0 1.6501 -7.4397 -1.1439 H 0 0 2.1549 -5.8544 -3.5610 H 0 0 0.6884 -6.2647 -2.9766 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 30 > 5.12942 > 76.37083 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.5242 -1.3037 3.9572 N 0 0 0.1815 -1.6483 5.2461 C 0 0 -0.8867 -2.7172 5.2927 C 0 0 -1.2659 -2.9262 6.6430 O 0 0 -2.2569 -3.9369 6.7597 C 0 0 -2.5928 -4.0166 8.2299 C 0 0 -3.8421 -3.5000 8.5278 N 0 0 -1.7972 -4.4696 9.0501 O 0 0 0.6864 -1.1468 6.2464 O 0 0 -4.3619 -3.4177 9.8829 C 0 0 -3.8372 -2.1846 10.6057 C 0 0 -4.3434 -1.0226 9.9500 O 0 0 -3.8642 0.1798 10.5521 C 0 0 -4.3626 1.3563 9.7284 C 0 0 -3.6990 1.3249 8.4643 O 0 0 -4.0576 2.4367 7.6438 C 0 0 -3.3467 2.2900 6.3077 C 0 0 -1.9437 2.4467 6.5230 O 0 0 -1.2011 2.2630 5.3230 C 0 0 0.2764 2.4192 5.6384 C 0 0 1.0209 2.2167 4.4427 O 0 0 2.4281 2.2391 4.6838 C 0 0 3.1468 2.0560 3.3565 C 0 0 2.8716 0.7409 2.8741 O 0 0 3.5498 0.4698 1.6532 C 0 0 3.1166 -0.8976 1.1522 C 0 0 3.8294 -1.1925 -0.0437 O 0 0 3.4150 -2.4341 -0.6149 C 0 0 4.2635 -2.7025 -1.8476 C 0 0 3.9403 -1.7296 -2.8418 O 0 0 4.7192 -1.9053 -4.0259 C 0 0 4.3577 -0.8018 -5.0070 C 0 0 3.0333 -1.0353 -5.4884 O 0 0 2.6247 -0.0270 -6.4066 C 0 0 1.2319 -0.3584 -6.9147 C 0 0 0.8279 0.6604 -7.8233 O 0 0 -0.4704 0.4092 -8.3623 C 0 0 -0.8362 1.5604 -9.2858 C 0 0 -0.0013 1.4978 -10.4433 O 0 0 -0.2695 2.5725 -11.3450 C 0 0 0.6493 2.4361 -12.5488 C 0 0 0.2338 1.3015 -13.3109 O 0 0 1.0439 1.1198 -14.4724 C 0 0 0.5252 -0.0957 -15.2290 C 0 0 1.3065 -0.3242 -16.4358 N 0 0 1.2285 -0.5956 3.7776 H 0 0 0.0944 -1.7363 3.1458 H 0 0 -1.7508 -2.3852 4.7062 H 0 0 -0.4788 -3.6411 4.8678 H 0 0 -3.1364 -3.6849 6.1581 H 0 0 -1.8604 -4.9057 6.4369 H 0 0 -4.4239 -3.1313 7.7817 H 0 0 -5.4528 -3.3820 9.7995 H 0 0 -4.0733 -4.3240 10.4247 H 0 0 -4.1861 -2.1907 11.6442 H 0 0 -2.7414 -2.1663 10.5964 H 0 0 -4.2476 0.2468 11.5755 H 0 0 -2.7684 0.1670 10.5670 H 0 0 -5.4435 1.2805 9.5656 H 0 0 -4.1286 2.2954 10.2410 H 0 0 -5.1419 2.4422 7.4896 H 0 0 -3.7494 3.3628 8.1419 H 0 0 -3.5379 1.2976 5.8839 H 0 0 -3.6935 3.0620 5.6125 H 0 0 -1.3900 1.2649 4.9098 H 0 0 -1.5069 3.0001 4.5712 H 0 0 0.4737 3.4211 6.0374 H 0 0 0.5732 1.6918 6.4033 H 0 0 2.7075 3.1999 5.1294 H 0 0 2.6858 1.4240 5.3697 H 0 0 2.7866 2.7873 2.6242 H 0 0 4.2264 2.1751 3.4979 H 0 0 3.3102 1.2341 0.9041 H 0 0 4.6340 0.4874 1.8151 H 0 0 3.3246 -1.6609 1.9113 H 0 0 2.0363 -0.8994 0.9626 H 0 0 3.5576 -3.2375 0.1159 H 0 0 2.3559 -2.3656 -0.8875 H 0 0 5.3278 -2.6229 -1.5988 H 0 0 4.0486 -3.7034 -2.2372 H 0 0 5.7829 -1.8391 -3.7727 H 0 0 4.5011 -2.8892 -4.4557 H 0 0 4.3941 0.1755 -4.5125 H 0 0 5.0550 -0.8148 -5.8516 H 0 0 2.6206 0.9525 -5.9133 H 0 0 3.3255 0.0256 -7.2485 H 0 0 1.2377 -1.3338 -7.4159 H 0 0 0.5289 -0.4163 -6.0752 H 0 0 -0.4523 -0.5362 -8.9161 H 0 0 -1.1963 0.3459 -7.5445 H 0 0 -1.8838 1.4725 -9.5930 H 0 0 -0.6786 2.5192 -8.7789 H 0 0 -1.3187 2.5268 -11.6576 H 0 0 -0.0752 3.5239 -10.8382 H 0 0 0.5780 3.3342 -13.1718 H 0 0 1.6860 2.2916 -12.2247 H 0 0 0.9838 2.0157 -15.1018 H 0 0 2.0864 0.9670 -14.1681 H 0 0 0.5618 -0.9811 -14.5840 H 0 0 -0.5278 0.0526 -15.4933 H 0 0 2.2794 -0.4986 -16.1875 H 0 0 0.9740 -1.1690 -16.8989 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 31 > 5.28194999999999 > 76.52336 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.0646 -10.1712 9.3139 N 0 0 -1.1742 -9.2455 8.2995 C 0 0 0.1211 -8.5071 8.0502 C 0 0 -0.0731 -7.6000 6.9779 O 0 0 1.1005 -6.8547 6.7001 C 0 0 0.8406 -5.9615 5.5058 C 0 0 1.9497 -5.1903 5.1933 N 0 0 -0.2302 -5.9411 4.9043 O 0 0 -2.2071 -9.0419 7.6681 O 0 0 1.9675 -4.2491 4.0920 C 0 0 1.3995 -2.8978 4.4979 C 0 0 1.5123 -2.0081 3.3889 O 0 0 0.9526 -0.7276 3.6835 C 0 0 1.1670 0.1878 2.4886 C 0 0 0.3678 -0.2818 1.4018 O 0 0 0.4594 0.5832 0.2682 C 0 0 -0.3575 -0.0144 -0.8668 C 0 0 -1.7407 0.0641 -0.5203 O 0 0 -2.5785 -0.4338 -1.5646 C 0 0 -4.0263 -0.3353 -1.1093 C 0 0 -4.3767 1.0455 -1.0105 O 0 0 -5.7395 1.2212 -0.6198 C 0 0 -6.0034 2.7102 -0.4616 C 0 0 -5.9513 3.3201 -1.7520 O 0 0 -6.0966 4.7380 -1.6699 C 0 0 -6.0054 5.3194 -3.0717 C 0 0 -4.6867 5.0873 -3.5670 O 0 0 -4.4542 5.7565 -4.8064 C 0 0 -3.0922 5.3299 -5.3309 C 0 0 -2.0907 5.7878 -4.4222 O 0 0 -0.7850 5.3998 -4.8351 C 0 0 0.2018 5.7733 -3.7422 C 0 0 1.5013 5.3516 -4.1406 O 0 0 2.4619 5.5400 -3.1014 C 0 0 3.8082 5.0306 -3.5900 C 0 0 3.7058 3.6214 -3.7980 O 0 0 4.9636 3.0397 -4.1391 C 0 0 4.7336 1.5834 -4.5116 C 0 0 4.2817 0.8813 -3.3533 O 0 0 4.0875 -0.5085 -3.6197 C 0 0 3.5346 -1.1673 -2.3661 C 0 0 4.5442 -1.1398 -1.3569 O 0 0 4.0991 -1.7471 -0.1445 C 0 0 5.2185 -1.6276 0.8801 C 0 0 4.8220 -2.2180 2.1490 N 0 0 -1.8581 -10.7403 9.5877 H 0 0 -0.1979 -10.3207 9.8214 H 0 0 0.4008 -7.9640 8.9598 H 0 0 0.9005 -9.2330 7.7926 H 0 0 1.3614 -6.2311 7.5625 H 0 0 1.9302 -7.5298 6.4616 H 0 0 2.7883 -5.2705 5.7616 H 0 0 3.0059 -4.1457 3.7609 H 0 0 1.3992 -4.6615 3.2502 H 0 0 0.3471 -2.9982 4.7882 H 0 0 1.9580 -2.4934 5.3505 H 0 0 -0.1177 -0.8446 3.8869 H 0 0 1.4514 -0.3069 4.5635 H 0 0 0.8651 1.2083 2.7481 H 0 0 2.2199 0.1805 2.1860 H 0 0 0.0689 1.5701 0.5403 H 0 0 1.5072 0.6738 -0.0373 H 0 0 -0.1809 0.5529 -1.7870 H 0 0 -0.0861 -1.0647 -1.0219 H 0 0 -2.4214 0.1670 -2.4676 H 0 0 -2.3234 -1.4795 -1.7676 H 0 0 -4.6799 -0.8257 -1.8387 H 0 0 -4.1488 -0.8060 -0.1276 H 0 0 -6.3900 0.7961 -1.3920 H 0 0 -5.9139 0.7117 0.3341 H 0 0 -6.9969 2.8710 -0.0294 H 0 0 -5.2421 3.1618 0.1849 H 0 0 -7.0689 4.9792 -1.2270 H 0 0 -5.2948 5.1442 -1.0429 H 0 0 -6.7232 4.8297 -3.7388 H 0 0 -6.2059 6.3958 -3.0387 H 0 0 -5.2325 5.4829 -5.5273 H 0 0 -4.4754 6.8380 -4.6321 H 0 0 -3.0423 4.2372 -5.3977 H 0 0 -2.9162 5.7682 -6.3189 H 0 0 -0.7450 4.3183 -5.0138 H 0 0 -0.5232 5.9037 -5.7730 H 0 0 0.1936 6.8568 -3.5754 H 0 0 -0.0872 5.2872 -2.8024 H 0 0 2.5295 6.6052 -2.8563 H 0 0 2.1472 4.9769 -2.2153 H 0 0 4.0764 5.5089 -4.5386 H 0 0 4.5789 5.2389 -2.8399 H 0 0 5.4009 3.5738 -4.9896 H 0 0 5.6319 3.1131 -3.2739 H 0 0 3.9692 1.5090 -5.2935 H 0 0 5.6692 1.1387 -4.8674 H 0 0 3.3758 -0.6269 -4.4437 H 0 0 5.0494 -0.9558 -3.8943 H 0 0 2.6542 -0.6224 -2.0083 H 0 0 3.2635 -2.2066 -2.5805 H 0 0 3.1982 -1.2354 0.2125 H 0 0 3.8587 -2.8001 -0.3328 H 0 0 6.1236 -2.1186 0.5042 H 0 0 5.4755 -0.5726 1.0275 H 0 0 4.6115 -3.2063 2.0169 H 0 0 5.6039 -2.1765 2.8008 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 32 > 5.29209 > 76.5335 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.3478 -6.5101 10.7097 N 0 0 1.7435 -6.9562 9.5546 C 0 0 1.4692 -5.8357 8.5774 C 0 0 0.8510 -6.3814 7.4242 O 0 0 0.5665 -5.3849 6.4567 C 0 0 -0.0636 -6.0467 5.2494 C 0 0 -0.2512 -5.1453 4.2131 N 0 0 -0.3565 -7.2388 5.2188 O 0 0 1.4591 -8.1311 9.3407 O 0 0 -0.7653 -5.5280 2.9098 C 0 0 -1.7916 -4.5305 2.3949 C 0 0 -1.1686 -3.2565 2.2268 O 0 0 -1.9913 -2.3633 1.4836 C 0 0 -1.4038 -0.9635 1.5554 C 0 0 -2.1305 -0.1243 0.6645 O 0 0 -1.6901 1.2280 0.7234 C 0 0 -2.4616 2.0311 -0.3109 C 0 0 -2.1150 3.4060 -0.1843 O 0 0 -2.7431 4.2003 -1.1856 C 0 0 -2.5069 5.6684 -0.8713 C 0 0 -3.1147 6.4552 -1.8904 O 0 0 -3.0852 7.8490 -1.5778 C 0 0 -3.6473 8.6154 -2.7653 C 0 0 -2.6831 8.5701 -3.8167 O 0 0 -3.1688 9.1671 -5.0199 C 0 0 -2.0416 9.1455 -6.0400 C 0 0 -1.7555 7.7832 -6.3542 O 0 0 -0.5803 7.6498 -7.1529 C 0 0 -0.2722 6.1675 -7.2944 C 0 0 0.0200 5.6560 -5.9942 O 0 0 0.4072 4.2880 -6.0250 C 0 0 0.4855 3.7884 -4.5925 C 0 0 0.9557 2.4452 -4.5905 O 0 0 0.8941 1.8751 -3.2877 C 0 0 1.5786 0.5195 -3.3066 C 0 0 1.4423 -0.0654 -2.0171 O 0 0 2.1984 -1.2644 -1.8875 C 0 0 1.8821 -1.8754 -0.5341 C 0 0 2.6972 -3.0238 -0.3259 O 0 0 2.3871 -3.6549 0.9129 C 0 0 3.3196 -4.8352 1.1231 C 0 0 2.9880 -5.4556 2.3612 O 0 0 3.8446 -6.5589 2.6521 C 0 0 3.3919 -7.1731 3.9701 C 0 0 4.2448 -8.2929 4.3398 N 0 0 2.5892 -7.1556 11.4541 H 0 0 2.5737 -5.5323 10.8615 H 0 0 0.8050 -5.1045 9.0517 H 0 0 2.4186 -5.3597 8.3077 H 0 0 -0.1377 -4.6518 6.8652 H 0 0 1.4917 -4.8851 6.1483 H 0 0 0.0698 -4.1883 4.3276 H 0 0 0.0982 -5.5685 2.2395 H 0 0 -1.2048 -6.5289 2.9645 H 0 0 -2.1811 -4.8825 1.4326 H 0 0 -2.6228 -4.4296 3.1019 H 0 0 -2.0445 -2.6991 0.4410 H 0 0 -3.0127 -2.3541 1.8836 H 0 0 -1.4743 -0.5835 2.5815 H 0 0 -0.3448 -0.9766 1.2784 H 0 0 -1.8647 1.6353 1.7264 H 0 0 -0.6146 1.2898 0.5173 H 0 0 -2.2239 1.6679 -1.3179 H 0 0 -3.5397 1.9037 -0.1561 H 0 0 -2.3300 3.9511 -2.1702 H 0 0 -3.8213 3.9998 -1.2156 H 0 0 -2.9359 5.9112 0.1085 H 0 0 -1.4320 5.8798 -0.8284 H 0 0 -3.7046 8.0270 -0.6924 H 0 0 -2.0525 8.1557 -1.3768 H 0 0 -4.5838 8.1602 -3.1075 H 0 0 -3.8217 9.6606 -2.4889 H 0 0 -4.0255 8.5886 -5.3828 H 0 0 -3.4750 10.1996 -4.8217 H 0 0 -2.3411 9.6705 -6.9529 H 0 0 -1.1487 9.6198 -5.6167 H 0 0 -0.7551 8.1005 -8.1353 H 0 0 0.2556 8.1567 -6.6572 H 0 0 -1.1401 5.6343 -7.6981 H 0 0 0.5912 6.0237 -7.9526 H 0 0 -0.3211 3.6912 -6.5872 H 0 0 1.3796 4.1870 -6.5206 H 0 0 1.1659 4.4201 -4.0087 H 0 0 -0.5059 3.8485 -4.1267 H 0 0 1.3889 2.5278 -2.5581 H 0 0 -0.1526 1.7663 -2.9802 H 0 0 1.1196 -0.1299 -4.0613 H 0 0 2.6373 0.6404 -3.5659 H 0 0 1.9428 -1.9699 -2.6869 H 0 0 3.2690 -1.0415 -1.9633 H 0 0 2.0620 -1.1405 0.2599 H 0 0 0.8223 -2.1546 -0.4988 H 0 0 2.4950 -2.9432 1.7406 H 0 0 1.3465 -3.9977 0.9022 H 0 0 3.2117 -5.5518 0.3004 H 0 0 4.3609 -4.4923 1.1365 H 0 0 3.7795 -7.2969 1.8436 H 0 0 4.8790 -6.2033 2.7280 H 0 0 3.4041 -6.4144 4.7609 H 0 0 2.3545 -7.5136 3.8813 H 0 0 5.2041 -7.9696 4.4573 H 0 0 3.9524 -8.6553 5.2463 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 33 > 5.30149 > 76.5429 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.7187 -9.7529 8.3951 N 0 0 -0.8551 -8.3821 8.3923 C 0 0 -0.1120 -7.7313 7.2479 C 0 0 -0.3045 -6.3288 7.3227 O 0 0 0.3845 -5.6458 6.2889 C 0 0 0.1490 -4.1587 6.4483 C 0 0 0.8695 -3.4246 5.5186 N 0 0 -0.5939 -3.6858 7.3046 O 0 0 -1.5055 -7.7572 9.2249 O 0 0 0.8264 -1.9781 5.4575 C 0 0 -0.2914 -1.4867 4.5516 C 0 0 -0.2161 -0.0655 4.4881 O 0 0 -1.1211 0.4744 3.5316 C 0 0 -1.0058 1.9881 3.5671 C 0 0 -1.8167 2.5396 2.5356 O 0 0 -1.7476 3.9664 2.5199 C 0 0 -2.3961 4.4747 1.2417 C 0 0 -1.6071 4.0139 0.1464 O 0 0 -1.9071 4.6916 -1.0729 C 0 0 -1.0922 4.0339 -2.1756 C 0 0 0.2896 4.1808 -1.8514 O 0 0 1.1338 3.4131 -2.7085 C 0 0 2.5362 3.4324 -2.1203 C 0 0 2.4958 2.7323 -0.8752 O 0 0 3.7765 2.6679 -0.2492 C 0 0 3.6166 1.9578 1.0869 C 0 0 3.2625 0.5981 0.8342 O 0 0 3.1099 -0.1496 2.0418 C 0 0 2.6501 -1.5508 1.6720 C 0 0 1.3034 -1.4675 1.2062 O 0 0 0.8401 -2.7127 0.6842 C 0 0 -0.6350 -2.5702 0.3442 C 0 0 -0.7693 -1.6030 -0.6973 O 0 0 -2.1349 -1.4084 -1.0653 C 0 0 -2.2022 -0.2923 -2.0954 C 0 0 -1.5987 -0.7494 -3.3063 O 0 0 -1.6977 0.2224 -4.3419 C 0 0 -1.0012 -0.3085 -5.5834 C 0 0 -1.1507 0.6453 -6.6298 O 0 0 -0.4871 0.2323 -7.8248 C 0 0 -0.7532 1.2690 -8.9051 C 0 0 -0.0779 2.4774 -8.5532 O 0 0 -0.2985 3.5059 -9.5180 C 0 0 0.4377 4.7674 -9.0830 C 0 0 1.8829 4.5842 -9.1777 N 0 0 -1.1645 -10.3199 9.1088 H 0 0 -0.1743 -10.2457 7.6947 H 0 0 0.9533 -7.9724 7.3349 H 0 0 -0.5073 -8.1161 6.3015 H 0 0 1.4596 -5.8471 6.3560 H 0 0 0.0049 -5.9614 5.3107 H 0 0 1.4516 -3.9094 4.8424 H 0 0 0.7040 -1.5701 6.4675 H 0 0 1.7970 -1.6313 5.0862 H 0 0 -0.1780 -1.9157 3.5504 H 0 0 -1.2697 -1.7843 4.9465 H 0 0 -0.8750 0.1031 2.5299 H 0 0 -2.1489 0.1684 3.7604 H 0 0 -1.3262 2.3664 4.5447 H 0 0 0.0403 2.2832 3.4207 H 0 0 -2.2730 4.3597 3.3963 H 0 0 -0.6981 4.2821 2.5490 H 0 0 -3.4108 4.0775 1.1314 H 0 0 -2.4254 5.5698 1.2542 H 0 0 -2.9769 4.6116 -1.2932 H 0 0 -1.6262 5.7455 -0.9688 H 0 0 -1.3430 2.9696 -2.2287 H 0 0 -1.2928 4.5084 -3.1414 H 0 0 0.7683 2.3811 -2.7590 H 0 0 1.1282 3.8567 -3.7091 H 0 0 3.2351 2.9327 -2.7994 H 0 0 2.8634 4.4627 -1.9414 H 0 0 4.4630 2.1134 -0.8983 H 0 0 4.1569 3.6822 -0.0883 H 0 0 4.5594 1.9917 1.6433 H 0 0 2.8219 2.4304 1.6756 H 0 0 4.0742 -0.1958 2.5588 H 0 0 2.3678 0.3403 2.6825 H 0 0 3.2863 -1.9647 0.8817 H 0 0 2.6812 -2.2020 2.5516 H 0 0 1.4169 -2.9546 -0.2156 H 0 0 0.9742 -3.5009 1.4331 H 0 0 -1.0350 -3.5319 0.0046 H 0 0 -1.1940 -2.2290 1.2226 H 0 0 -2.5279 -2.3420 -1.4830 H 0 0 -2.7149 -1.1261 -0.1800 H 0 0 -3.2483 -0.0280 -2.2855 H 0 0 -1.6572 0.5876 -1.7365 H 0 0 -2.7515 0.4301 -4.5627 H 0 0 -1.2304 1.1627 -4.0276 H 0 0 0.0612 -0.4785 -5.3718 H 0 0 -1.4420 -1.2672 -5.8820 H 0 0 0.5877 0.1517 -7.6273 H 0 0 -0.8791 -0.7402 -8.1415 H 0 0 -0.3718 0.9095 -9.8669 H 0 0 -1.8281 1.4679 -8.9843 H 0 0 0.0413 3.1732 -10.5061 H 0 0 -1.3727 3.7186 -9.5717 H 0 0 0.1416 5.6064 -9.7210 H 0 0 0.1838 5.0134 -8.0466 H 0 0 2.1387 4.3784 -10.1426 H 0 0 2.3500 5.4579 -8.9384 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 34 > 5.34563 > 76.58704 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.2140 -8.4475 8.1458 N 0 0 -1.2773 -7.0849 7.9507 C 0 0 0.0920 -6.4454 7.9020 C 0 0 -0.0689 -5.0512 7.7020 O 0 0 1.1791 -4.3762 7.6656 C 0 0 0.8537 -2.9217 7.4343 C 0 0 0.5105 -2.2607 8.6023 N 0 0 0.8858 -2.4227 6.3119 O 0 0 -2.3260 -6.4587 7.8300 O 0 0 0.1115 -0.8635 8.6367 C 0 0 -1.3999 -0.7173 8.5163 C 0 0 -1.7915 -1.0443 7.1842 O 0 0 -3.2053 -0.9582 7.0073 C 0 0 -3.5288 -1.3224 5.5670 C 0 0 -3.0268 -0.2894 4.7188 O 0 0 -3.2825 -0.5603 3.3451 C 0 0 -2.7246 0.5840 2.5166 C 0 0 -2.9871 0.3287 1.1408 O 0 0 -2.5003 1.3803 0.3144 C 0 0 -2.8235 1.0622 -1.1349 C 0 0 -2.3947 2.1535 -1.9421 O 0 0 -2.6578 1.9284 -3.3275 C 0 0 -2.3300 3.2040 -4.0875 C 0 0 -0.9125 3.3793 -4.1114 O 0 0 -0.5542 4.6528 -4.6526 C 0 0 0.9601 4.7321 -4.7521 C 0 0 1.3897 3.9444 -5.8639 O 0 0 2.8146 3.8765 -5.9353 C 0 0 3.2129 3.2160 -7.2454 C 0 0 2.7744 1.8581 -7.2295 O 0 0 3.2605 1.1344 -8.3610 C 0 0 2.6560 -0.2599 -8.3404 C 0 0 3.1303 -0.9410 -7.1798 O 0 0 2.6447 -2.2820 -7.1133 C 0 0 2.9768 -2.8380 -5.7380 C 0 0 2.1701 -2.1468 -4.7840 O 0 0 2.3948 -2.6077 -3.4521 C 0 0 1.4790 -1.8235 -2.5257 C 0 0 1.9555 -0.4786 -2.4490 O 0 0 1.0475 0.3596 -1.7433 C 0 0 1.6717 1.7340 -1.5733 C 0 0 0.7301 2.5765 -0.9195 O 0 0 1.2792 3.8528 -0.6010 C 0 0 0.1843 4.7282 -0.0030 C 0 0 -0.1999 4.2463 1.3201 N 0 0 -2.0593 -9.0060 8.1994 H 0 0 -0.3329 -8.9419 8.2419 H 0 0 0.6065 -6.6345 8.8506 H 0 0 0.6601 -6.8819 7.0734 H 0 0 1.7195 -4.5042 8.6096 H 0 0 1.7951 -4.7437 6.8376 H 0 0 0.5036 -2.7729 9.4794 H 0 0 0.4546 -0.4605 9.5946 H 0 0 0.6176 -0.3326 7.8232 H 0 0 -1.9099 -1.3781 9.2267 H 0 0 -1.6828 0.3206 8.7248 H 0 0 -3.6990 -1.6602 7.6880 H 0 0 -3.5338 0.0640 7.2267 H 0 0 -3.0531 -2.2722 5.2975 H 0 0 -4.6135 -1.4015 5.4379 H 0 0 -2.8085 -1.5040 3.0499 H 0 0 -4.3611 -0.6576 3.1727 H 0 0 -3.1915 1.5282 2.8222 H 0 0 -1.6447 0.6757 2.6840 H 0 0 -2.9645 2.3318 0.6007 H 0 0 -1.4171 1.4841 0.4415 H 0 0 -2.3175 0.1392 -1.4410 H 0 0 -3.9029 0.9077 -1.2521 H 0 0 -2.0383 1.0957 -3.6778 H 0 0 -3.7172 1.6848 -3.4624 H 0 0 -2.6920 3.1274 -5.1183 H 0 0 -2.7976 4.0651 -3.5960 H 0 0 -1.0116 4.7723 -5.6413 H 0 0 -0.9200 5.4345 -3.9780 H 0 0 1.2654 5.7705 -4.9206 H 0 0 1.4263 4.3538 -3.8375 H 0 0 3.2362 4.8869 -5.8932 H 0 0 3.1800 3.2899 -5.0849 H 0 0 2.7402 3.7286 -8.0905 H 0 0 4.3023 3.2511 -7.3565 H 0 0 2.9707 1.6509 -9.2827 H 0 0 4.3530 1.0754 -8.2992 H 0 0 1.5630 -0.1956 -8.2934 H 0 0 2.9550 -0.8114 -9.2384 H 0 0 1.5598 -2.2900 -7.2699 H 0 0 3.1344 -2.8757 -7.8921 H 0 0 2.7468 -3.9080 -5.7015 H 0 0 4.0341 -2.6758 -5.5007 H 0 0 2.1572 -3.6752 -3.3945 H 0 0 3.4451 -2.4451 -3.1860 H 0 0 0.4539 -1.8274 -2.9143 H 0 0 1.4951 -2.2620 -1.5223 H 0 0 0.1092 0.4407 -2.3033 H 0 0 0.8151 -0.0677 -0.7603 H 0 0 2.5918 1.6546 -0.9820 H 0 0 1.9355 2.1542 -2.5507 H 0 0 2.1164 3.7352 0.0973 H 0 0 1.6551 4.3241 -1.5151 H 0 0 0.5400 5.7602 0.0815 H 0 0 -0.7002 4.7183 -0.6489 H 0 0 0.6055 4.2756 1.9438 H 0 0 -0.8948 4.8752 1.7198 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 35 > 5.35144 > 76.59285 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.1318 -7.8791 7.1069 N 0 0 1.9419 -7.5184 7.7006 C 0 0 1.2487 -6.3935 6.9648 C 0 0 0.0499 -6.0732 7.6509 O 0 0 -0.6519 -5.0149 7.0203 C 0 0 -1.9105 -4.7249 7.8106 C 0 0 -2.6573 -3.7108 7.2302 N 0 0 -2.2102 -5.3281 8.8375 O 0 0 1.4934 -8.0493 8.7124 O 0 0 -3.9132 -3.2367 7.7870 C 0 0 -3.6892 -2.1504 8.8297 C 0 0 -3.1918 -0.9838 8.1744 O 0 0 -2.9850 0.0928 9.0900 C 0 0 -2.4307 1.2792 8.3165 C 0 0 -3.4576 1.7818 7.4603 O 0 0 -2.9975 2.8722 6.6697 C 0 0 -4.1332 3.3403 5.7760 C 0 0 -3.6522 4.3860 4.9384 O 0 0 -4.6665 4.8650 4.0542 C 0 0 -4.0554 5.9218 3.1475 C 0 0 -3.1282 5.2798 2.2707 O 0 0 -2.5405 6.2009 1.3511 C 0 0 -1.5409 5.4470 0.4879 C 0 0 -2.2586 4.5411 -0.3509 O 0 0 -1.3850 3.7969 -1.1932 C 0 0 -2.2154 2.8363 -2.0273 C 0 0 -1.3448 2.0984 -2.8786 O 0 0 -2.0612 1.1550 -3.6768 C 0 0 -1.0677 0.4165 -4.5598 C 0 0 -0.5717 1.3278 -5.5412 O 0 0 0.3587 0.7023 -6.4182 C 0 0 0.8462 1.7296 -7.4258 C 0 0 1.7747 1.1007 -8.3021 O 0 0 2.3113 2.0174 -9.2570 C 0 0 3.2998 1.2671 -10.1356 C 0 0 4.4143 0.8882 -9.3287 O 0 0 5.3806 0.1394 -10.0663 C 0 0 6.4691 -0.3023 -9.1010 C 0 0 5.8989 -1.2498 -8.1975 O 0 0 6.8309 -1.6706 -7.2016 C 0 0 6.1229 -2.6436 -6.2719 C 0 0 5.1266 -1.9235 -5.5440 O 0 0 4.3954 -2.7727 -4.6605 C 0 0 3.3334 -1.9304 -3.9663 C 0 0 2.5395 -2.7452 -3.0587 N 0 0 3.7035 -8.6219 7.4955 H 0 0 3.4803 -7.4241 6.2693 H 0 0 1.9135 -5.5229 6.9391 H 0 0 1.0236 -6.7227 5.9441 H 0 0 -0.0317 -4.1119 6.9982 H 0 0 -0.9303 -5.3032 6.0005 H 0 0 -2.3156 -3.2626 6.3849 H 0 0 -4.5044 -2.8537 6.9490 H 0 0 -4.4391 -4.0850 8.2364 H 0 0 -4.6423 -1.9094 9.3136 H 0 0 -2.9736 -2.4794 9.5918 H 0 0 -3.9404 0.3542 9.5587 H 0 0 -2.2674 -0.2171 9.8576 H 0 0 -2.1247 2.0673 9.0132 H 0 0 -1.5726 0.9682 7.7093 H 0 0 -2.6643 3.6936 7.3151 H 0 0 -2.1434 2.5602 6.0567 H 0 0 -4.4975 2.5050 5.1659 H 0 0 -4.9699 3.6989 6.3873 H 0 0 -5.0507 4.0301 3.4568 H 0 0 -5.4797 5.3028 4.6432 H 0 0 -4.8416 6.4032 2.5559 H 0 0 -3.5239 6.6749 3.7399 H 0 0 -3.3298 6.6372 0.7290 H 0 0 -2.0276 6.9927 1.9078 H 0 0 -0.9819 6.1532 -0.1357 H 0 0 -0.8466 4.8797 1.1182 H 0 0 -0.8231 4.4744 -1.8472 H 0 0 -0.6609 3.2367 -0.5894 H 0 0 -2.7702 2.1552 -1.3709 H 0 0 -2.9458 3.3937 -2.6259 H 0 0 -2.5737 0.4433 -3.0207 H 0 0 -2.7961 1.6877 -4.2911 H 0 0 -0.2299 0.0401 -3.9620 H 0 0 -1.5682 -0.4182 -5.0623 H 0 0 1.2076 0.3063 -5.8485 H 0 0 -0.1167 -0.1378 -6.9385 H 0 0 -0.0004 2.1290 -7.9970 H 0 0 1.3235 2.5674 -6.9034 H 0 0 1.4980 2.4209 -9.8696 H 0 0 2.8166 2.8329 -8.7273 H 0 0 2.8310 0.3670 -10.5492 H 0 0 3.6442 1.9134 -10.9498 H 0 0 4.8963 -0.7343 -10.5172 H 0 0 5.8058 0.7734 -10.8514 H 0 0 7.2901 -0.7752 -9.6499 H 0 0 6.8470 0.5568 -8.5352 H 0 0 7.6808 -2.1636 -7.6854 H 0 0 7.1793 -0.7958 -6.6412 H 0 0 5.6408 -3.4398 -6.8505 H 0 0 6.8407 -3.0795 -5.5690 H 0 0 3.9261 -3.5801 -5.2353 H 0 0 5.0823 -3.2102 -3.9261 H 0 0 3.8074 -1.1087 -3.4172 H 0 0 2.6801 -1.4682 -4.7145 H 0 0 3.1408 -3.1408 -2.3371 H 0 0 1.8644 -2.1542 -2.5752 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 36 > 5.37804 > 76.61945 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.1513 -8.8199 7.8016 N 0 0 1.4729 -7.7348 7.2911 C 0 0 1.9971 -7.3134 5.9374 C 0 0 1.2529 -6.1927 5.4888 O 0 0 1.7027 -5.7430 4.2218 C 0 0 0.8949 -4.5227 3.8497 C 0 0 1.1517 -3.4442 4.6797 N 0 0 0.1299 -4.5193 2.8879 O 0 0 0.5471 -7.1725 7.8687 O 0 0 0.5489 -2.1408 4.4876 C 0 0 1.4401 -1.2432 3.6444 C 0 0 0.7944 0.0168 3.4828 O 0 0 1.5928 0.9194 2.7155 C 0 0 0.8358 2.2290 2.5677 C 0 0 -0.2741 2.0150 1.6948 O 0 0 -1.0338 3.2045 1.5123 C 0 0 -2.1590 2.9210 0.5322 C 0 0 -2.9104 4.1157 0.3490 O 0 0 -3.9766 3.9361 -0.5834 C 0 0 -4.6938 5.2656 -0.7549 C 0 0 -3.8047 6.1727 -1.4070 O 0 0 -4.4202 7.4365 -1.6584 C 0 0 -3.3965 8.3393 -2.3287 C 0 0 -3.1048 7.8030 -3.6189 O 0 0 -2.1162 8.5700 -4.3077 C 0 0 -1.7978 7.8612 -5.6145 C 0 0 -1.1324 6.6369 -5.3017 O 0 0 -0.8885 5.8469 -6.4650 C 0 0 -0.2319 4.5458 -6.0294 C 0 0 -1.1747 3.8098 -5.2493 O 0 0 -0.6629 2.5454 -4.8437 C 0 0 -1.6967 1.8723 -3.9566 C 0 0 -1.2352 0.5708 -3.6105 O 0 0 -2.1615 -0.1055 -2.7589 C 0 0 -1.6776 -1.5314 -2.5504 C 0 0 -0.4982 -1.5079 -1.7443 O 0 0 0.0093 -2.8210 -1.5299 C 0 0 1.2249 -2.7450 -0.6217 C 0 0 1.7060 -4.0674 -0.4075 O 0 0 2.8210 -4.0956 0.4757 C 0 0 3.2234 -5.5438 0.6959 C 0 0 4.2583 -5.5901 1.6719 O 0 0 4.6627 -6.9306 1.9502 C 0 0 5.7153 -6.9162 3.0520 C 0 0 6.9610 -6.3320 2.5659 N 0 0 1.9043 -9.2104 8.7048 H 0 0 2.9153 -9.2667 7.3047 H 0 0 3.0562 -7.0491 6.0337 H 0 0 1.8826 -8.1473 5.2359 H 0 0 2.7641 -5.4748 4.2589 H 0 0 1.5451 -6.5210 3.4675 H 0 0 1.8060 -3.5552 5.4488 H 0 0 -0.4342 -2.2523 4.0166 H 0 0 0.3857 -1.6980 5.4760 H 0 0 2.4095 -1.1034 4.1377 H 0 0 1.6141 -1.6942 2.6616 H 0 0 2.5386 1.0958 3.2391 H 0 0 1.7906 0.4790 1.7316 H 0 0 0.4682 2.5716 3.5415 H 0 0 1.4941 2.9886 2.1322 H 0 0 -1.4464 3.5392 2.4714 H 0 0 -0.3955 4.0073 1.1241 H 0 0 -1.7426 2.5849 -0.4247 H 0 0 -2.8043 2.1224 0.9172 H 0 0 -3.5650 3.6021 -1.5423 H 0 0 -4.6716 3.1829 -0.1973 H 0 0 -5.5896 5.1272 -1.3697 H 0 0 -4.9739 5.6792 0.2204 H 0 0 -5.2856 7.2888 -2.3143 H 0 0 -4.7449 7.8794 -0.7109 H 0 0 -3.8015 9.3508 -2.4390 H 0 0 -2.4754 8.3719 -1.7356 H 0 0 -2.5121 9.5712 -4.5072 H 0 0 -1.2160 8.6437 -3.6870 H 0 0 -2.7219 7.6436 -6.1620 H 0 0 -1.1389 8.4816 -6.2306 H 0 0 -1.8412 5.6387 -6.9654 H 0 0 -0.2265 6.3946 -7.1441 H 0 0 0.0537 3.9596 -6.9094 H 0 0 0.6536 4.7510 -5.4176 H 0 0 -0.4567 1.9243 -5.7234 H 0 0 0.2770 2.6713 -4.2929 H 0 0 -1.8567 2.4704 -3.0521 H 0 0 -2.6549 1.8033 -4.4856 H 0 0 -2.2195 0.4258 -1.8026 H 0 0 -3.1489 -0.1206 -3.2334 H 0 0 -2.4521 -2.1111 -2.0363 H 0 0 -1.4460 -1.9990 -3.5142 H 0 0 -0.7590 -3.4533 -1.0685 H 0 0 0.2859 -3.2779 -2.4877 H 0 0 2.0053 -2.1279 -1.0824 H 0 0 0.9478 -2.2811 0.3321 H 0 0 3.6582 -3.5318 0.0474 H 0 0 2.5605 -3.6299 1.4325 H 0 0 2.3577 -6.1247 1.0354 H 0 0 3.5716 -5.9841 -0.2460 H 0 0 3.7943 -7.5044 2.2944 H 0 0 5.0530 -7.4002 1.0393 H 0 0 5.3594 -6.3333 3.9082 H 0 0 5.9120 -7.9391 3.3879 H 0 0 6.7922 -5.3745 2.2599 H 0 0 7.6293 -6.2744 3.3328 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 37 > 5.5168 > 76.75821 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.3337 -2.4921 5.6624 N 0 0 -2.0791 -1.9617 5.8661 C 0 0 -1.2824 -1.8501 4.5821 C 0 0 0.0229 -1.3606 4.8310 O 0 0 0.9441 -2.3935 5.1495 C 0 0 2.1453 -1.7030 5.7452 C 0 0 1.9826 -1.4354 7.0946 N 0 0 3.1300 -1.4131 5.0705 O 0 0 -1.6523 -1.6110 6.9624 O 0 0 2.9802 -0.7444 7.8931 C 0 0 2.8672 0.7660 7.7393 C 0 0 1.6105 1.1876 8.2691 O 0 0 1.4108 2.5915 8.1054 C 0 0 0.0100 2.9394 8.5833 C 0 0 -0.9249 2.3320 7.6917 O 0 0 -2.2671 2.7323 7.9659 C 0 0 -3.1876 1.9855 7.0138 C 0 0 -2.8891 2.4006 5.6810 O 0 0 -3.7084 1.7348 4.7204 C 0 0 -3.2502 2.1515 3.3321 C 0 0 -1.9638 1.5782 3.0901 O 0 0 -1.4612 1.9347 1.8024 C 0 0 -0.1187 1.2510 1.5947 C 0 0 -0.3409 -0.1533 1.4590 O 0 0 0.8567 -0.8477 1.1077 C 0 0 0.5445 -2.3319 1.0063 C 0 0 -0.3668 -2.5351 -0.0744 O 0 0 -0.6668 -3.9194 -0.2577 C 0 0 -1.7544 -4.0443 -1.3126 C 0 0 -1.2218 -3.6363 -2.5732 O 0 0 -2.1921 -3.7523 -3.6153 C 0 0 -1.5731 -3.2542 -4.9114 C 0 0 -1.4053 -1.8394 -4.8145 O 0 0 -0.8465 -1.2902 -6.0028 C 0 0 -0.6926 0.2096 -5.8177 C 0 0 -0.1432 0.7621 -7.0086 O 0 0 0.0395 2.1745 -6.9023 C 0 0 0.6241 2.6823 -8.2106 C 0 0 1.9567 2.1836 -8.3312 O 0 0 2.5746 2.6096 -9.5463 C 0 0 3.9728 2.0155 -9.6057 C 0 0 3.8539 0.6036 -9.7853 O 0 0 5.1296 -0.0335 -9.8413 C 0 0 4.9315 -1.5307 -10.0459 C 0 0 4.3965 -1.8054 -11.3763 N 0 0 -3.9777 -2.6204 6.4358 H 0 0 -3.6631 -2.7688 4.7432 H 0 0 -1.2565 -2.8135 4.0602 H 0 0 -1.7909 -1.1274 3.9365 H 0 0 0.5255 -3.1067 5.8683 H 0 0 1.2404 -2.9273 4.2412 H 0 0 1.1158 -1.7013 7.5526 H 0 0 2.8102 -1.0416 8.9329 H 0 0 3.9735 -1.0823 7.5807 H 0 0 3.6735 1.2545 8.2978 H 0 0 2.9394 1.0526 6.6838 H 0 0 2.1564 3.1327 8.6973 H 0 0 1.5196 2.8519 7.0462 H 0 0 -0.1619 2.5526 9.5938 H 0 0 -0.1233 4.0266 8.5746 H 0 0 -2.5214 2.4861 9.0025 H 0 0 -2.3550 3.8134 7.8102 H 0 0 -3.0209 0.9063 7.0981 H 0 0 -4.2333 2.2157 7.2437 H 0 0 -3.6080 0.6509 4.8433 H 0 0 -4.7517 2.0295 4.8752 H 0 0 -3.9566 1.7802 2.5819 H 0 0 -3.1767 3.2427 3.2648 H 0 0 -2.1738 1.6120 1.0348 H 0 0 -1.3347 3.0216 1.7554 H 0 0 0.3505 1.6371 0.6832 H 0 0 0.5407 1.4241 2.4524 H 0 0 1.2174 -0.4716 0.1436 H 0 0 1.6171 -0.6785 1.8780 H 0 0 1.4656 -2.8948 0.8206 H 0 0 0.0784 -2.6849 1.9314 H 0 0 0.2425 -4.4389 -0.5795 H 0 0 -1.0215 -4.3467 0.6867 H 0 0 -2.0874 -5.0857 -1.3795 H 0 0 -2.6043 -3.4010 -1.0583 H 0 0 -2.4809 -4.8036 -3.7207 H 0 0 -3.0718 -3.1511 -3.3591 H 0 0 -0.5957 -3.7217 -5.0745 H 0 0 -2.2383 -3.4824 -5.7510 H 0 0 0.1301 -1.7449 -6.2075 H 0 0 -1.4989 -1.4975 -6.8595 H 0 0 -1.6679 0.6637 -5.6055 H 0 0 -0.0344 0.4158 -4.9652 H 0 0 -0.9289 2.6520 -6.7181 H 0 0 0.7215 2.3873 -6.0712 H 0 0 0.0277 2.3251 -9.0575 H 0 0 0.6467 3.7773 -8.2091 H 0 0 1.9761 2.2622 -10.3960 H 0 0 2.6333 3.7031 -9.5573 H 0 0 4.5223 2.4420 -10.4516 H 0 0 4.5133 2.2161 -8.6738 H 0 0 5.7309 0.3970 -10.6511 H 0 0 5.6518 0.1335 -8.8920 H 0 0 5.8880 -2.0505 -9.9298 H 0 0 4.2317 -1.9231 -9.3008 H 0 0 5.0490 -1.4716 -12.0845 H 0 0 4.3215 -2.8131 -11.5084 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 38 > 5.54147999999999 > 76.78289 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.9307 -0.9246 3.5092 N 0 0 0.7936 -1.7753 4.5848 C 0 0 -0.4630 -1.4995 5.3782 C 0 0 -0.5562 -2.4305 6.4437 O 0 0 -1.7544 -2.2587 7.1818 C 0 0 -1.7799 -3.2432 8.3321 C 0 0 -2.9890 -3.2012 9.0097 N 0 0 -0.8317 -3.9707 8.6135 O 0 0 1.5980 -2.6581 4.8679 O 0 0 -3.2752 -4.0148 10.1796 C 0 0 -2.8354 -3.3161 11.4589 C 0 0 -3.6204 -2.1356 11.6211 O 0 0 -3.2832 -1.4247 12.8125 C 0 0 -4.0412 -0.1062 12.8027 C 0 0 -3.4828 0.7117 11.7738 O 0 0 -4.1742 1.9532 11.6357 C 0 0 -3.4732 2.7611 10.5549 C 0 0 -3.6797 2.1111 9.2997 O 0 0 -2.9259 2.7228 8.2588 C 0 0 -3.1945 1.9827 6.9595 C 0 0 -2.3552 2.5272 5.9476 O 0 0 -2.5294 1.8673 4.6988 C 0 0 -1.5124 2.4221 3.7162 C 0 0 -1.6280 1.7200 2.4832 O 0 0 -0.7339 2.2360 1.5023 C 0 0 -0.8675 1.4160 0.2300 C 0 0 -0.0160 1.9794 -0.7623 O 0 0 -0.0615 1.2468 -1.9820 C 0 0 0.8058 1.9587 -3.0071 C 0 0 0.7789 1.2233 -4.2260 O 0 0 1.5214 1.8764 -5.2504 C 0 0 1.4885 1.0196 -6.5050 C 0 0 2.1956 1.6985 -7.5374 O 0 0 2.2405 0.9375 -8.7395 C 0 0 2.9518 1.7549 -9.8047 C 0 0 3.0194 0.9887 -11.0025 O 0 0 3.6297 1.7224 -12.0652 C 0 0 3.7066 0.8239 -13.2892 C 0 0 4.6746 -0.1958 -13.0380 O 0 0 4.8123 -1.0816 -14.1496 C 0 0 5.8845 -2.1067 -13.8165 C 0 0 5.3861 -2.9678 -12.7920 O 0 0 6.3499 -3.9493 -12.4118 C 0 0 5.7577 -4.8371 -11.3238 C 0 0 4.6959 -5.6808 -11.8638 N 0 0 1.7284 -0.9956 2.8862 H 0 0 0.2479 -0.2046 3.2956 H 0 0 -0.4115 -0.4803 5.7767 H 0 0 -1.3281 -1.5982 4.7128 H 0 0 -1.8006 -1.2447 7.5942 H 0 0 -2.6210 -2.4387 6.5357 H 0 0 -3.7083 -2.5538 8.7004 H 0 0 -4.3566 -4.1856 10.1849 H 0 0 -2.7613 -4.9760 10.0780 H 0 0 -2.9983 -3.9793 12.3156 H 0 0 -1.7738 -3.0481 11.4087 H 0 0 -3.5756 -2.0243 13.6807 H 0 0 -2.2031 -1.2405 12.8356 H 0 0 -5.1036 -0.2761 12.5952 H 0 0 -3.9269 0.4006 13.7667 H 0 0 -5.2143 1.7552 11.3540 H 0 0 -4.1433 2.4954 12.5867 H 0 0 -3.8918 3.7720 10.5070 H 0 0 -2.3988 2.8157 10.7646 H 0 0 -3.2066 3.7778 8.1559 H 0 0 -1.8559 2.6825 8.4960 H 0 0 -2.9868 0.9141 7.0879 H 0 0 -4.2485 2.0877 6.6760 H 0 0 -2.3895 0.7867 4.8132 H 0 0 -3.5466 2.0335 4.3250 H 0 0 -1.6887 3.4937 3.5632 H 0 0 -0.4994 2.3043 4.1196 H 0 0 -0.9693 3.2872 1.2970 H 0 0 0.2991 2.1899 1.8678 H 0 0 -0.5875 0.3738 0.4247 H 0 0 -1.9077 1.4256 -0.1166 H 0 0 0.3045 0.2258 -1.8211 H 0 0 -1.0930 1.1800 -2.3484 H 0 0 0.4302 2.9764 -3.1690 H 0 0 1.8357 2.0373 -2.6387 H 0 0 1.0880 2.8620 -5.4584 H 0 0 2.5591 2.0282 -4.9294 H 0 0 1.9500 0.0451 -6.3051 H 0 0 0.4509 0.8427 -6.8126 H 0 0 2.7741 -0.0051 -8.5686 H 0 0 1.2250 0.6923 -9.0733 H 0 0 2.4071 2.6902 -9.9821 H 0 0 3.9621 2.0149 -9.4669 H 0 0 3.0194 2.6039 -12.2892 H 0 0 4.6340 2.0357 -11.7583 H 0 0 2.7343 0.3578 -13.4850 H 0 0 4.0183 1.4102 -14.1603 H 0 0 3.8526 -1.5769 -14.3348 H 0 0 5.1102 -0.5088 -15.0344 H 0 0 6.1175 -2.7024 -14.7056 H 0 0 6.7913 -1.6067 -13.4578 H 0 0 6.6478 -4.5426 -13.2847 H 0 0 7.2371 -3.4411 -12.0165 H 0 0 6.5403 -5.4744 -10.8993 H 0 0 5.3393 -4.2210 -10.5211 H 0 0 5.0747 -6.2858 -12.5914 H 0 0 4.3499 -6.2981 -11.1303 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 39 > 5.67684 > 76.91825 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.4587 -6.1874 7.1556 N 0 0 -0.9140 -6.1021 7.1293 C 0 0 -1.5475 -6.1814 8.4942 C 0 0 -1.5453 -4.8584 9.0061 O 0 0 -2.2507 -4.7676 10.2336 C 0 0 -2.1446 -3.3428 10.7325 C 0 0 -3.1193 -3.0487 11.6748 N 0 0 -1.2880 -2.5607 10.3276 O 0 0 -1.5762 -5.9596 6.1047 O 0 0 -3.2818 -1.7285 12.2655 C 0 0 -4.1542 -0.8376 11.3886 C 0 0 -3.4078 -0.4778 10.2289 O 0 0 -4.2079 0.1634 9.2378 C 0 0 -3.3235 0.4273 8.0292 C 0 0 -2.9233 -0.8337 7.4902 O 0 0 -2.0423 -0.6864 6.3833 C 0 0 -1.5845 -2.0674 5.9452 C 0 0 -0.6999 -1.9261 4.8389 O 0 0 -0.1917 -3.1882 4.4059 C 0 0 0.7155 -2.9600 3.2080 C 0 0 -0.0927 -2.5585 2.1013 O 0 0 0.6833 -2.3622 0.9245 C 0 0 -0.2437 -1.9478 -0.2052 C 0 0 0.5267 -1.7862 -1.3910 O 0 0 -0.2851 -1.4020 -2.5013 C 0 0 0.6032 -1.2902 -3.7298 C 0 0 1.4610 -0.1600 -3.5684 O 0 0 2.3361 -0.0016 -4.6798 C 0 0 3.1728 1.2479 -4.4673 C 0 0 4.0233 1.4234 -5.5954 O 0 0 4.7326 2.6606 -5.5339 C 0 0 5.6513 2.7583 -6.7416 C 0 0 4.8479 2.8377 -7.9196 O 0 0 5.6353 3.1046 -9.0807 C 0 0 4.7327 3.0533 -10.3034 C 0 0 3.7694 4.1012 -10.2011 O 0 0 2.9498 4.1894 -11.3678 C 0 0 1.8096 5.1506 -11.0716 C 0 0 0.9161 4.5029 -10.1651 O 0 0 -0.1379 5.3658 -9.7388 C 0 0 -1.0715 4.5662 -8.8434 C 0 0 -0.3639 4.2131 -7.6543 O 0 0 -1.1600 3.4157 -6.7782 C 0 0 -0.3031 3.0386 -5.5778 C 0 0 -1.0524 2.2120 -4.6432 N 0 0 0.9999 -6.1403 6.2985 H 0 0 0.9811 -6.2922 8.0193 H 0 0 -2.5698 -6.5606 8.3883 H 0 0 -0.9764 -6.8475 9.1497 H 0 0 -3.3027 -5.0307 10.0773 H 0 0 -1.8044 -5.4318 10.9817 H 0 0 -3.7773 -3.7716 11.9511 H 0 0 -3.7511 -1.8743 13.2431 H 0 0 -2.2898 -1.2859 12.4046 H 0 0 -5.0728 -1.3637 11.1032 H 0 0 -4.4178 0.0765 11.9312 H 0 0 -5.0374 -0.4966 8.9601 H 0 0 -4.5998 1.1045 9.6372 H 0 0 -3.8774 0.9895 7.2700 H 0 0 -2.4318 0.9893 8.3294 H 0 0 -2.5557 -0.1769 5.5594 H 0 0 -1.1733 -0.0792 6.6642 H 0 0 -1.0765 -2.5730 6.7755 H 0 0 -2.4496 -2.6784 5.6610 H 0 0 0.3797 -3.6440 5.2214 H 0 0 -1.0292 -3.8388 4.1303 H 0 0 1.4457 -2.1719 3.4236 H 0 0 1.2374 -3.8899 2.9572 H 0 0 1.4391 -1.5861 1.0940 H 0 0 1.2073 -3.2881 0.6584 H 0 0 -1.0147 -2.7128 -0.3566 H 0 0 -0.7490 -1.0085 0.0493 H 0 0 -1.0534 -2.1644 -2.6692 H 0 0 -0.7602 -0.4392 -2.2822 H 0 0 1.2143 -2.1928 -3.8426 H 0 0 -0.0152 -1.1484 -4.6227 H 0 0 2.9873 -0.8786 -4.7755 H 0 0 1.7585 0.0893 -5.6075 H 0 0 2.5182 2.1182 -4.3404 H 0 0 3.7755 1.1498 -3.5567 H 0 0 4.0108 3.4853 -5.5415 H 0 0 5.3242 2.6970 -4.6127 H 0 0 6.2746 3.6553 -6.6574 H 0 0 6.2898 1.8706 -6.8107 H 0 0 6.0827 4.0999 -8.9819 H 0 0 6.4263 2.3523 -9.1721 H 0 0 5.3292 3.1868 -11.2125 H 0 0 4.2064 2.0931 -10.3452 H 0 0 3.5575 4.5667 -12.1968 H 0 0 2.5555 3.1979 -11.6184 H 0 0 2.1911 6.0705 -10.6144 H 0 0 1.2698 5.3895 -11.9939 H 0 0 0.2928 6.2082 -9.1865 H 0 0 -0.6851 5.7362 -10.6123 H 0 0 -1.9464 5.1697 -8.5793 H 0 0 -1.3939 3.6522 -9.3552 H 0 0 -2.0382 3.9905 -6.4613 H 0 0 -1.4940 2.5146 -7.3064 H 0 0 0.5914 2.5047 -5.9170 H 0 0 0.0493 3.9443 -5.0719 H 0 0 -1.3487 1.3533 -5.1054 H 0 0 -0.4407 1.9268 -3.8794 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 40 > 5.71817 > 76.95958 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 4.0087 -6.8909 3.7283 N 0 0 2.9434 -6.2523 4.3251 C 0 0 2.4725 -5.0554 3.5307 C 0 0 1.3794 -4.4569 4.2055 O 0 0 0.8833 -3.3284 3.5046 C 0 0 -0.2572 -2.7260 4.2967 C 0 0 -0.8062 -1.6277 3.6511 N 0 0 -0.6285 -3.1727 5.3788 O 0 0 2.4331 -6.6120 5.3820 O 0 0 -1.9288 -0.8902 4.1945 C 0 0 -1.9610 0.5426 3.6900 C 0 0 -3.0599 1.2077 4.3078 O 0 0 -3.1646 2.5623 3.8844 C 0 0 -4.3436 3.2029 4.5969 C 0 0 -4.4584 4.5533 4.1635 O 0 0 -5.5715 5.2131 4.7687 C 0 0 -5.6592 6.6196 4.1981 C 0 0 -5.9941 6.5132 2.8151 O 0 0 -6.0882 7.7897 2.1831 C 0 0 -6.3262 7.5570 0.6998 C 0 0 -5.1365 6.9925 0.1469 O 0 0 -5.3122 6.5996 -1.2136 C 0 0 -3.9929 6.0399 -1.7210 C 0 0 -3.7113 4.8307 -1.0139 O 0 0 -2.4918 4.2393 -1.4481 C 0 0 -2.2174 3.0007 -0.6111 C 0 0 -1.0155 2.4008 -1.0800 O 0 0 -0.6671 1.2406 -0.3329 C 0 0 0.5837 0.6386 -0.9498 C 0 0 0.9456 -0.5348 -0.2289 O 0 0 2.0920 -1.1572 -0.8000 C 0 0 2.4251 -2.4129 -0.0136 C 0 0 3.5574 -3.0291 -0.6175 O 0 0 3.8916 -4.2660 0.0107 C 0 0 5.1013 -4.8529 -0.6987 C 0 0 4.7207 -5.1966 -2.0316 O 0 0 5.8012 -5.7854 -2.7565 C 0 0 5.3411 -6.0387 -4.1836 C 0 0 5.2081 -4.7789 -4.8440 O 0 0 4.7654 -4.9314 -6.1933 C 0 0 4.6900 -3.5545 -6.8342 C 0 0 3.6207 -2.8287 -6.2262 O 0 0 3.4817 -1.5233 -6.7864 C 0 0 2.3342 -0.7999 -6.0916 C 0 0 2.6821 -0.4843 -4.7098 N 0 0 4.4287 -7.7115 4.1519 H 0 0 4.4115 -6.5709 2.8533 H 0 0 3.2983 -4.3405 3.4463 H 0 0 2.1625 -5.3909 2.5348 H 0 0 1.6717 -2.5755 3.3950 H 0 0 0.5131 -3.6309 2.5188 H 0 0 -0.4737 -1.3825 2.7228 H 0 0 -2.8451 -1.4182 3.9070 H 0 0 -1.8869 -0.9114 5.2897 H 0 0 -1.0268 1.0565 3.9458 H 0 0 -2.0819 0.5594 2.6005 H 0 0 -2.2426 3.1066 4.1211 H 0 0 -3.3118 2.6082 2.7986 H 0 0 -5.2629 2.6510 4.3669 H 0 0 -4.1934 3.1663 5.6824 H 0 0 -6.4877 4.6556 4.5429 H 0 0 -5.4219 5.2556 5.8527 H 0 0 -6.4363 7.1893 4.7184 H 0 0 -4.6950 7.1308 4.2967 H 0 0 -6.9252 8.3456 2.6183 H 0 0 -5.1546 8.3426 2.3369 H 0 0 -7.1621 6.8634 0.5538 H 0 0 -6.5395 8.5060 0.1968 H 0 0 -6.0947 5.8344 -1.2671 H 0 0 -5.6042 7.4702 -1.8104 H 0 0 -4.0661 5.8269 -2.7929 H 0 0 -3.1830 6.7559 -1.5408 H 0 0 -2.5633 3.9686 -2.5083 H 0 0 -1.6642 4.9509 -1.3403 H 0 0 -2.1178 3.2757 0.4457 H 0 0 -3.0516 2.2944 -0.6978 H 0 0 -0.4816 1.5072 0.7141 H 0 0 -1.4857 0.5114 -0.3554 H 0 0 0.3959 0.3927 -2.0022 H 0 0 1.4036 1.3663 -0.9193 H 0 0 1.8952 -1.4193 -1.8463 H 0 0 2.9443 -0.4673 -0.7832 H 0 0 2.6468 -2.1588 1.0293 H 0 0 1.5682 -3.0971 -0.0199 H 0 0 4.1308 -4.0847 1.0634 H 0 0 3.0385 -4.9495 -0.0642 H 0 0 5.9124 -4.1171 -0.7376 H 0 0 5.4419 -5.7512 -0.1726 H 0 0 6.6588 -5.1032 -2.7485 H 0 0 6.0767 -6.7320 -2.2795 H 0 0 6.0860 -6.6438 -4.7115 H 0 0 4.3737 -6.5532 -4.1892 H 0 0 5.4797 -5.5558 -6.7408 H 0 0 3.7791 -5.4087 -6.1949 H 0 0 5.6278 -3.0096 -6.6781 H 0 0 4.4948 -3.6550 -7.9073 H 0 0 4.4197 -0.9653 -6.6792 H 0 0 3.2527 -1.6179 -7.8542 H 0 0 2.1053 0.1289 -6.6242 H 0 0 1.4375 -1.4285 -6.0910 H 0 0 3.4995 0.1240 -4.6908 H 0 0 1.9225 0.0430 -4.2812 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 41 > 5.79791 > 77.03932 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.9183 -1.2700 8.7738 N 0 0 -1.6108 -2.6127 8.8004 C 0 0 -1.3040 -3.1603 7.4251 C 0 0 -1.0023 -4.5428 7.5423 O 0 0 -0.6899 -5.1379 6.2931 C 0 0 0.7451 -4.8395 5.9045 C 0 0 0.8837 -4.5740 4.5530 N 0 0 1.6552 -4.8239 6.7301 O 0 0 -1.5883 -3.2899 9.8240 O 0 0 2.1489 -4.1982 3.9451 C 0 0 2.5075 -2.7469 4.2384 C 0 0 1.4987 -1.9031 3.6848 O 0 0 1.7702 -0.5217 3.9226 C 0 0 0.5613 0.2837 3.4747 C 0 0 -0.5067 0.0291 4.3885 O 0 0 -1.6821 0.7549 4.0463 C 0 0 -2.7635 0.4295 5.0628 C 0 0 -3.9370 1.1643 4.7344 O 0 0 -5.0235 0.8452 5.6055 C 0 0 -6.2231 1.6910 5.2078 C 0 0 -6.6419 1.2870 3.9049 O 0 0 -7.7782 2.0245 3.4517 C 0 0 -8.0371 1.6374 2.0043 C 0 0 -6.9654 2.1564 1.2167 O 0 0 -7.0239 1.7101 -0.1374 C 0 0 -5.8301 2.2939 -0.8764 C 0 0 -4.6421 1.7433 -0.3064 O 0 0 -3.4671 2.2400 -0.9359 C 0 0 -2.2593 1.7107 -0.1816 C 0 0 -1.0769 2.1802 -0.8195 O 0 0 0.0970 1.7718 -0.1161 C 0 0 1.3152 2.2438 -0.8927 C 0 0 1.4024 1.4797 -2.0958 O 0 0 2.5383 1.8435 -2.8724 C 0 0 2.5729 0.9743 -4.1180 C 0 0 3.7225 1.3179 -4.8837 O 0 0 3.8293 0.5235 -6.0602 C 0 0 5.0898 0.9247 -6.8075 C 0 0 5.2053 0.1177 -7.9745 O 0 0 6.3803 0.4273 -8.7164 C 0 0 6.4409 -0.4785 -9.9348 C 0 0 7.6210 -0.1759 -10.6715 O 0 0 7.7456 -0.9973 -11.8323 C 0 0 9.0312 -0.6114 -12.5512 C 0 0 9.2191 -1.4244 -13.7439 N 0 0 -2.1460 -0.7700 9.6266 H 0 0 -1.9265 -0.7327 7.9130 H 0 0 -2.1827 -3.0197 6.7856 H 0 0 -0.4500 -2.6134 7.0104 H 0 0 -0.7741 -6.2237 6.4076 H 0 0 -1.4058 -4.8270 5.5244 H 0 0 0.0693 -4.6186 3.9480 H 0 0 2.9298 -4.8647 4.3251 H 0 0 2.0371 -4.3560 2.8675 H 0 0 2.5750 -2.5758 5.3187 H 0 0 3.4731 -2.5069 3.7796 H 0 0 1.9554 -0.3617 4.9910 H 0 0 2.6539 -0.2295 3.3457 H 0 0 0.8001 1.3525 3.4859 H 0 0 0.2513 -0.0187 2.4687 H 0 0 -1.4764 1.8319 4.0471 H 0 0 -2.0182 0.4781 3.0399 H 0 0 -2.9713 -0.6474 5.0547 H 0 0 -2.4246 0.6982 6.0700 H 0 0 -5.2601 -0.2201 5.5050 H 0 0 -4.7389 1.0644 6.6403 H 0 0 -7.0423 1.5383 5.9185 H 0 0 -5.9473 2.7512 5.1827 H 0 0 -8.6423 1.7686 4.0735 H 0 0 -7.5712 3.0981 3.5266 H 0 0 -8.0716 0.5466 1.9038 H 0 0 -8.9799 2.0723 1.6567 H 0 0 -6.9812 0.6153 -0.1568 H 0 0 -7.9576 2.0526 -0.5959 H 0 0 -5.8811 2.0346 -1.9391 H 0 0 -5.8101 3.3836 -0.7615 H 0 0 -3.4359 1.9137 -1.9821 H 0 0 -3.4600 3.3366 -0.9256 H 0 0 -2.2915 2.0542 0.8595 H 0 0 -2.2717 0.6142 -0.1722 H 0 0 0.0926 2.2255 0.8807 H 0 0 0.1034 0.6796 -0.0268 H 0 0 1.2216 3.3056 -1.1469 H 0 0 2.2195 2.0836 -0.2957 H 0 0 2.4812 2.9018 -3.1538 H 0 0 3.4567 1.7001 -2.2905 H 0 0 2.6100 -0.0843 -3.8338 H 0 0 1.6634 1.1304 -4.7104 H 0 0 3.8743 -0.5400 -5.7963 H 0 0 2.9502 0.6734 -6.6983 H 0 0 5.0411 1.9847 -7.0841 H 0 0 5.9664 0.7864 -6.1633 H 0 0 6.3634 1.4779 -9.0302 H 0 0 7.2710 0.2776 -8.0944 H 0 0 6.4505 -1.5290 -9.6201 H 0 0 5.5540 -0.3244 -10.5610 H 0 0 7.7775 -2.0513 -11.5309 H 0 0 6.8784 -0.8389 -12.4844 H 0 0 9.0042 0.4507 -12.8207 H 0 0 9.8862 -0.7390 -11.8779 H 0 0 8.4396 -1.2803 -14.3844 H 0 0 10.0553 -1.1140 -14.2368 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 42 > 5.80185 > 77.04326 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.1114 -0.9383 10.2792 N 0 0 0.0229 -2.2754 10.5740 C 0 0 1.3408 -2.8589 10.1332 C 0 0 1.1105 -3.4122 8.8472 O 0 0 2.2885 -3.9930 8.3077 C 0 0 1.8984 -4.5229 6.9488 C 0 0 2.4897 -3.8301 5.9056 N 0 0 1.1062 -5.4550 6.8230 O 0 0 -0.8456 -2.9507 11.1210 O 0 0 2.2232 -4.1279 4.5083 C 0 0 0.9447 -3.4523 4.0309 C 0 0 1.1452 -2.0386 4.0298 O 0 0 -0.0456 -1.3391 3.6855 C 0 0 0.2466 0.1512 3.6815 C 0 0 -0.9543 0.8449 3.3633 O 0 0 -0.7515 2.2561 3.2887 C 0 0 -2.0685 2.9092 2.9008 C 0 0 -2.4156 2.4790 1.5840 O 0 0 -3.6340 3.0725 1.1347 C 0 0 -4.0221 2.4304 -0.1880 C 0 0 -3.0844 2.8315 -1.1872 O 0 0 -3.3697 2.2285 -2.4453 C 0 0 -2.3081 2.6532 -3.4446 C 0 0 -2.5540 1.9943 -4.6820 O 0 0 -1.5444 2.2947 -5.6456 C 0 0 -1.7669 1.4207 -6.8690 C 0 0 -1.5387 0.0640 -6.4875 O 0 0 -1.5200 -0.8146 -7.6109 C 0 0 -1.3676 -2.2393 -7.1024 C 0 0 -0.1120 -2.3480 -6.4321 O 0 0 0.1599 -3.6883 -6.0222 C 0 0 1.4108 -3.6734 -5.1584 C 0 0 1.0711 -3.1169 -3.8861 O 0 0 2.2205 -2.9621 -3.0538 C 0 0 1.7654 -2.5793 -1.6541 C 0 0 1.2094 -1.2631 -1.6846 O 0 0 0.8517 -0.8206 -0.3741 C 0 0 0.2403 0.5682 -0.4648 C 0 0 1.2411 1.4799 -0.9167 O 0 0 0.8402 2.8400 -0.7464 C 0 0 1.7914 3.7230 -1.5372 C 0 0 1.5326 3.5215 -2.9275 O 0 0 2.3963 4.3070 -3.7479 C 0 0 2.0324 4.0461 -5.2028 C 0 0 2.8900 4.8121 -6.0947 N 0 0 -0.9580 -0.4345 10.5220 H 0 0 0.6157 -0.4069 9.8105 H 0 0 2.1148 -2.0856 10.0899 H 0 0 1.6416 -3.6372 10.8424 H 0 0 3.0861 -3.2466 8.2385 H 0 0 2.6253 -4.8309 8.9273 H 0 0 3.1174 -3.0581 6.1078 H 0 0 3.0876 -3.7708 3.9389 H 0 0 2.1407 -5.2136 4.3931 H 0 0 0.7172 -3.7782 3.0099 H 0 0 0.1018 -3.7088 4.6835 H 0 0 -0.3983 -1.6547 2.6965 H 0 0 -0.8374 -1.5625 4.4105 H 0 0 0.6153 0.4677 4.6642 H 0 0 1.0248 0.3768 2.9427 H 0 0 -0.4215 2.6285 4.2645 H 0 0 0.0138 2.4711 2.5355 H 0 0 -2.8598 2.6052 3.5953 H 0 0 -1.9643 3.9995 2.9146 H 0 0 -4.4236 2.8945 1.8728 H 0 0 -3.4786 4.1498 1.0113 H 0 0 -4.0051 1.3384 -0.0959 H 0 0 -5.0242 2.7605 -0.4823 H 0 0 -3.3735 1.1360 -2.3486 H 0 0 -4.3617 2.5375 -2.7958 H 0 0 -2.3286 3.7405 -3.5830 H 0 0 -1.3163 2.3807 -3.0681 H 0 0 -1.6114 3.3532 -5.9181 H 0 0 -0.5579 2.0861 -5.2161 H 0 0 -2.7958 1.5159 -7.2328 H 0 0 -1.0656 1.7087 -7.6597 H 0 0 -2.4542 -0.7158 -8.1743 H 0 0 -0.6722 -0.5494 -8.2524 H 0 0 -2.1677 -2.4754 -6.3917 H 0 0 -1.4021 -2.9409 -7.9431 H 0 0 -0.6920 -4.0816 -5.4555 H 0 0 0.3266 -4.3011 -6.9142 H 0 0 1.7731 -4.6964 -5.0103 H 0 0 2.1944 -3.0659 -5.6255 H 0 0 2.7735 -3.9068 -3.0114 H 0 0 2.8591 -2.1796 -3.4781 H 0 0 1.0006 -3.2786 -1.2978 H 0 0 2.6241 -2.5958 -0.9740 H 0 0 0.1250 -1.5161 0.0595 H 0 0 1.7517 -0.7940 0.2508 H 0 0 -0.5892 0.5785 -1.1803 H 0 0 -0.1230 0.8722 0.5217 H 0 0 -0.1867 2.9750 -1.1004 H 0 0 0.8953 3.0889 0.3179 H 0 0 1.6171 4.7748 -1.2877 H 0 0 2.8321 3.4571 -1.3209 H 0 0 2.2662 5.3686 -3.5050 H 0 0 3.4376 4.0226 -3.5547 H 0 0 2.1186 2.9762 -5.4246 H 0 0 0.9848 4.3164 -5.3761 H 0 0 3.8619 4.5357 -5.9590 H 0 0 2.6616 4.5854 -7.0614 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 43 > 5.84496 > 77.08637 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.2842 -8.3365 11.9267 N 0 0 -2.5069 -7.1373 11.2860 C 0 0 -1.7980 -7.0546 9.9530 C 0 0 -2.0977 -5.8026 9.3592 O 0 0 -1.4519 -5.6431 8.1074 C 0 0 -1.8202 -4.2880 7.5412 C 0 0 -1.1888 -4.0491 6.3295 N 0 0 -2.5859 -3.5119 8.1067 O 0 0 -3.2022 -6.2356 11.7446 O 0 0 -1.3679 -2.8206 5.5817 C 0 0 -0.4326 -1.7243 6.0679 C 0 0 -0.6567 -0.5584 5.2784 O 0 0 0.1858 0.5217 5.6826 C 0 0 -0.1170 1.7273 4.8070 C 0 0 0.3481 1.4555 3.4842 O 0 0 0.1390 2.5673 2.6119 C 0 0 0.6616 2.2017 1.2319 C 0 0 -0.2084 1.2224 0.6630 O 0 0 0.2128 0.8395 -0.6412 C 0 0 -0.7369 -0.2197 -1.1730 C 0 0 -0.3068 -0.5968 -2.4759 O 0 0 -1.1258 -1.6266 -3.0311 C 0 0 -0.5864 -1.9709 -4.4103 C 0 0 0.6905 -2.5908 -4.2507 O 0 0 1.3041 -2.8750 -5.5081 C 0 0 2.6834 -3.4609 -5.2497 C 0 0 3.4897 -2.4490 -4.6467 O 0 0 4.8472 -2.8633 -4.4897 C 0 0 5.5957 -1.7584 -3.7607 C 0 0 5.6108 -0.6017 -4.5968 O 0 0 6.2152 0.5197 -3.9513 C 0 0 6.0346 1.7343 -4.8485 C 0 0 4.6402 2.0378 -4.9011 O 0 0 4.3630 3.1594 -5.7394 C 0 0 2.8537 3.3336 -5.8040 C 0 0 2.3926 3.7807 -4.5280 O 0 0 0.9710 3.7885 -4.4552 C 0 0 0.5510 4.3624 -3.1128 C 0 0 -0.8655 4.2719 -3.0056 O 0 0 -1.3430 4.8143 -1.7744 C 0 0 -2.8525 4.6382 -1.7253 C 0 0 -3.4401 5.4926 -2.7076 O 0 0 -4.8629 5.3787 -2.7255 C 0 0 -5.3996 6.3147 -3.7999 C 0 0 -6.8514 6.2397 -3.8725 N 0 0 -2.6993 -8.5279 12.8324 H 0 0 -1.7051 -9.0672 11.5256 H 0 0 -0.7188 -7.1459 10.1193 H 0 0 -2.1488 -7.8704 9.3109 H 0 0 -0.3647 -5.6925 8.2354 H 0 0 -1.7832 -6.4204 7.4097 H 0 0 -0.5644 -4.7523 5.9454 H 0 0 -1.1823 -3.0419 4.5249 H 0 0 -2.4109 -2.4941 5.6649 H 0 0 -0.6249 -1.4977 7.1231 H 0 0 0.6110 -2.0449 5.9662 H 0 0 -0.0182 0.7660 6.7308 H 0 0 1.2338 0.2219 5.5699 H 0 0 -1.1957 1.9171 4.7753 H 0 0 0.4024 2.6084 5.1994 H 0 0 -0.9321 2.7949 2.5684 H 0 0 0.6865 3.4345 2.9969 H 0 0 0.6731 3.0905 0.5925 H 0 0 1.6729 1.7860 1.3040 H 0 0 0.2122 1.7088 -1.3081 H 0 0 1.2348 0.4431 -0.6088 H 0 0 -0.7380 -1.0898 -0.5057 H 0 0 -1.7590 0.1753 -1.2122 H 0 0 -1.0910 -2.5056 -2.3775 H 0 0 -2.1566 -1.2654 -3.1122 H 0 0 -1.2640 -2.6666 -4.9163 H 0 0 -0.4749 -1.0603 -5.0099 H 0 0 0.6871 -3.5930 -6.0585 H 0 0 1.3928 -1.9467 -6.0838 H 0 0 2.6174 -4.3144 -4.5662 H 0 0 3.1345 -3.7781 -6.1961 H 0 0 4.8853 -3.7892 -3.9059 H 0 0 5.2835 -3.0314 -5.4806 H 0 0 5.0853 -1.5186 -2.8211 H 0 0 6.6245 -2.0703 -3.5532 H 0 0 5.7273 0.6915 -2.9851 H 0 0 7.2798 0.3152 -3.7972 H 0 0 6.5786 2.5909 -4.4367 H 0 0 6.3943 1.5174 -5.8606 H 0 0 4.8391 4.0498 -5.3145 H 0 0 4.7568 2.9704 -6.7436 H 0 0 2.5937 4.0843 -6.5577 H 0 0 2.3750 2.3794 -6.0529 H 0 0 0.5498 4.3928 -5.2677 H 0 0 0.5865 2.7671 -4.5633 H 0 0 1.0289 3.8066 -2.2978 H 0 0 0.8722 5.4081 -3.0365 H 0 0 -0.8818 4.2791 -0.9383 H 0 0 -1.0793 5.8767 -1.7246 H 0 0 -3.1218 3.5988 -1.9447 H 0 0 -3.2268 4.9159 -0.7342 H 0 0 -5.1430 4.3419 -2.9469 H 0 0 -5.2620 5.6539 -1.7420 H 0 0 -5.0868 7.3439 -3.5894 H 0 0 -4.9666 6.0518 -4.7717 H 0 0 -7.2553 6.5177 -2.9791 H 0 0 -7.1916 6.9100 -4.5607 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 44 > 5.84604999999999 > 77.08746 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.2612 -5.2349 2.0213 N 0 0 2.6820 -4.2470 2.7875 C 0 0 3.4080 -4.0344 4.0974 C 0 0 2.7064 -3.0617 4.8524 O 0 0 3.3662 -2.7611 6.0732 C 0 0 2.5250 -1.7193 6.7706 C 0 0 2.5192 -0.5094 6.0967 N 0 0 1.9311 -1.9569 7.8194 O 0 0 1.6909 -3.6082 2.4454 O 0 0 1.7346 0.6360 6.5255 C 0 0 0.2813 0.5060 6.0887 C 0 0 0.2342 0.4879 4.6624 O 0 0 -1.0950 0.3053 4.1755 C 0 0 -1.0294 0.1398 2.6662 C 0 0 -0.6803 1.3954 2.0818 O 0 0 -0.4864 1.2820 0.6711 C 0 0 -0.2441 2.6696 0.0993 C 0 0 -1.4754 3.3919 0.1462 O 0 0 -1.3590 4.6841 -0.4503 C 0 0 -2.7267 5.3490 -0.4238 C 0 0 -3.5956 4.6128 -1.2851 O 0 0 -4.8956 5.1978 -1.3647 C 0 0 -5.7717 4.2840 -2.2073 C 0 0 -6.0479 3.1056 -1.4483 O 0 0 -6.7458 2.1268 -2.2191 C 0 0 -7.0885 0.9548 -1.3126 C 0 0 -5.8731 0.3326 -0.8947 O 0 0 -6.1156 -0.7928 -0.0489 C 0 0 -4.7774 -1.3075 0.4571 C 0 0 -4.0667 -1.8907 -0.6360 O 0 0 -2.7659 -2.3165 -0.2453 C 0 0 -2.0539 -2.9029 -1.4514 C 0 0 -0.7149 -3.2092 -1.0774 O 0 0 0.0248 -3.7745 -2.1597 C 0 0 1.4746 -3.9160 -1.7239 C 0 0 2.0291 -2.6056 -1.6004 O 0 0 3.4086 -2.6406 -1.2350 C 0 0 3.9076 -1.2090 -1.1184 C 0 0 3.9063 -0.6238 -2.4214 O 0 0 4.3599 0.7301 -2.3959 C 0 0 4.2955 1.2843 -3.8106 C 0 0 5.2949 0.6360 -4.5987 O 0 0 5.2858 1.0993 -5.9486 C 0 0 6.3670 0.3695 -6.7368 C 0 0 6.0310 -1.0424 -6.8948 N 0 0 2.8778 -5.4839 1.1159 H 0 0 4.0827 -5.7470 2.3262 H 0 0 3.4432 -4.9812 4.6474 H 0 0 4.4252 -3.6882 3.8831 H 0 0 3.4329 -3.6547 6.7027 H 0 0 4.3688 -2.3615 5.8865 H 0 0 3.0433 -0.4240 5.2306 H 0 0 1.7966 0.7163 7.6155 H 0 0 2.1966 1.5194 6.0733 H 0 0 -0.1587 -0.4167 6.4843 H 0 0 -0.2939 1.3622 6.4575 H 0 0 -1.5286 -0.5956 4.6233 H 0 0 -1.6966 1.1800 4.4455 H 0 0 -0.2760 -0.6098 2.3979 H 0 0 -2.0087 -0.1684 2.2863 H 0 0 0.3832 0.6433 0.4821 H 0 0 -1.3785 0.8378 0.2161 H 0 0 0.5091 3.2064 0.6863 H 0 0 0.0870 2.5844 -0.9414 H 0 0 -0.6386 5.2818 0.1182 H 0 0 -1.0136 4.5744 -1.4845 H 0 0 -3.1372 5.3374 0.5920 H 0 0 -2.6469 6.3820 -0.7792 H 0 0 -5.3111 5.3039 -0.3563 H 0 0 -4.8152 6.1816 -1.8387 H 0 0 -6.7176 4.7828 -2.4432 H 0 0 -5.2557 4.0095 -3.1344 H 0 0 -7.6647 2.5643 -2.6241 H 0 0 -6.1004 1.7965 -3.0406 H 0 0 -7.6312 1.3079 -0.4285 H 0 0 -7.7021 0.2288 -1.8567 H 0 0 -6.7353 -0.4852 0.8005 H 0 0 -6.6350 -1.5660 -0.6257 H 0 0 -4.1893 -0.4809 0.8719 H 0 0 -4.9371 -2.0697 1.2273 H 0 0 -2.1936 -1.4677 0.1441 H 0 0 -2.8348 -3.0661 0.5519 H 0 0 -2.5710 -3.8075 -1.7926 H 0 0 -2.0580 -2.1808 -2.2766 H 0 0 -0.3932 -4.7567 -2.4036 H 0 0 -0.0440 -3.1159 -3.0331 H 0 0 1.5371 -4.4242 -0.7555 H 0 0 2.0360 -4.4796 -2.4767 H 0 0 3.5167 -3.1518 -0.2730 H 0 0 3.9711 -3.1792 -2.0059 H 0 0 3.2482 -0.6284 -0.4632 H 0 0 4.9272 -1.2012 -0.7184 H 0 0 3.7096 1.3177 -1.7388 H 0 0 5.3886 0.7566 -2.0197 H 0 0 3.3103 1.0917 -4.2502 H 0 0 4.4903 2.3621 -3.7967 H 0 0 4.2978 0.9364 -6.3960 H 0 0 5.4992 2.1744 -5.9571 H 0 0 6.4734 0.8249 -7.7267 H 0 0 7.3278 0.4439 -6.2168 H 0 0 5.1475 -1.1310 -7.3952 H 0 0 6.7360 -1.4938 -7.4762 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 45 > 5.89064 > 77.13205 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.0387 -9.7848 8.0529 N 0 0 -0.8609 -8.8553 7.4546 C 0 0 -1.1558 -7.6791 8.3578 C 0 0 -1.9919 -6.7706 7.6606 O 0 0 -2.3334 -5.6492 8.4581 C 0 0 -3.2245 -4.7294 7.6500 C 0 0 -3.6616 -3.6486 8.4013 N 0 0 -3.5092 -4.9367 6.4735 O 0 0 -1.3063 -8.9679 6.3161 O 0 0 -4.5322 -2.6223 7.8644 C 0 0 -3.7452 -1.5197 7.1725 C 0 0 -4.6711 -0.5566 6.6749 O 0 0 -4.0127 0.5338 6.0398 C 0 0 -5.0653 1.4974 5.5181 C 0 0 -4.4110 2.6052 4.9094 O 0 0 -5.3460 3.5406 4.3701 C 0 0 -4.5722 4.7064 3.7755 C 0 0 -3.8714 4.2423 2.6210 O 0 0 -3.1122 5.2857 2.0091 C 0 0 -2.3826 4.7081 0.8070 C 0 0 -1.3818 3.8053 1.2792 O 0 0 -0.6276 3.2474 0.2092 C 0 0 0.3858 2.2732 0.7844 C 0 0 1.1482 1.7275 -0.2857 O 0 0 2.1302 0.8014 0.1797 C 0 0 2.8886 0.2649 -1.0234 C 0 0 3.6775 1.3233 -1.5693 O 0 0 4.3893 0.9031 -2.7275 C 0 0 5.2091 2.0699 -3.2524 C 0 0 5.8809 1.6480 -4.4330 O 0 0 6.6797 2.6873 -5.0011 C 0 0 7.2595 2.1657 -6.3067 C 0 0 6.1801 2.0056 -7.2266 O 0 0 6.5750 1.3231 -8.4161 C 0 0 5.3384 1.1472 -9.2837 C 0 0 4.4234 0.3067 -8.5796 O 0 0 3.2063 0.1117 -9.2988 C 0 0 2.2434 -0.6455 -8.3973 C 0 0 1.8516 0.2250 -7.3339 O 0 0 0.9746 -0.4174 -6.4155 C 0 0 0.5642 0.5885 -5.3529 C 0 0 -0.3213 -0.0474 -4.4376 O 0 0 -0.7916 0.8580 -3.4397 C 0 0 -1.7350 0.1180 -2.4990 C 0 0 -1.0025 -0.8411 -1.6785 N 0 0 0.2410 -10.6265 7.5604 H 0 0 0.3164 -9.6682 8.9967 H 0 0 -1.6612 -8.0433 9.2593 H 0 0 -0.2126 -7.1914 8.6281 H 0 0 -2.8748 -5.9752 9.3534 H 0 0 -1.4291 -5.1012 8.7459 H 0 0 -3.3604 -3.5581 9.3673 H 0 0 -5.2434 -3.0770 7.1653 H 0 0 -5.1160 -2.2111 8.6951 H 0 0 -3.0579 -1.0436 7.8820 H 0 0 -3.1590 -1.9297 6.3419 H 0 0 -3.3556 1.0454 6.7531 H 0 0 -3.3920 0.1727 5.2110 H 0 0 -5.7089 0.9894 4.7898 H 0 0 -5.7004 1.8420 6.3430 H 0 0 -5.9436 3.0446 3.5971 H 0 0 -6.0016 3.9009 5.1703 H 0 0 -5.2655 5.5020 3.4820 H 0 0 -3.8503 5.0945 4.5029 H 0 0 -3.7894 6.0834 1.6855 H 0 0 -2.3939 5.6822 2.7354 H 0 0 -3.0805 4.1634 0.1612 H 0 0 -1.9057 5.5146 0.2396 H 0 0 -1.2907 2.7279 -0.4919 H 0 0 -0.1127 4.0420 -0.3439 H 0 0 1.0435 2.7906 1.4929 H 0 0 -0.1302 1.4729 1.3282 H 0 0 2.8135 1.3158 0.8646 H 0 0 1.6320 -0.0221 0.7024 H 0 0 3.5482 -0.5527 -0.7133 H 0 0 2.1892 -0.0938 -1.7868 H 0 0 5.0496 0.0626 -2.4821 H 0 0 3.6878 0.5622 -3.4985 H 0 0 4.5527 2.9199 -3.4733 H 0 0 5.9350 2.3921 -2.4967 H 0 0 6.0530 3.5669 -5.1867 H 0 0 7.4849 2.9447 -4.3051 H 0 0 7.9783 2.8810 -6.7195 H 0 0 7.7500 1.1997 -6.1419 H 0 0 7.3305 1.9142 -8.9439 H 0 0 6.9892 0.3442 -8.1496 H 0 0 4.8654 2.1185 -9.4668 H 0 0 5.6066 0.6799 -10.2370 H 0 0 2.7821 1.0844 -9.5725 H 0 0 3.4153 -0.4692 -10.2031 H 0 0 1.3554 -0.9427 -8.9652 H 0 0 2.7296 -1.5330 -7.9767 H 0 0 0.0867 -0.7933 -6.9377 H 0 0 1.4774 -1.2730 -5.9493 H 0 0 1.4497 0.9604 -4.8238 H 0 0 0.0709 1.4473 -5.8240 H 0 0 0.0553 1.2888 -2.8931 H 0 0 -1.3399 1.6719 -3.9284 H 0 0 -2.2442 0.8329 -1.8450 H 0 0 -2.4932 -0.4230 -3.0748 H 0 0 -0.3169 -0.3494 -1.1068 H 0 0 -1.6465 -1.2893 -1.0280 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 46 > 5.92509 > 77.1665 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.3573 -8.3047 5.7728 N 0 0 -0.5057 -7.1863 6.5637 C 0 0 0.6839 -6.9580 7.4683 C 0 0 0.4292 -5.8199 8.2740 O 0 0 1.5125 -5.5413 9.1471 C 0 0 1.0951 -4.3363 9.9524 C 0 0 1.3736 -3.1412 9.3101 N 0 0 0.5518 -4.4477 11.0490 O 0 0 -1.4919 -6.4557 6.5384 O 0 0 1.0468 -1.8457 9.8807 C 0 0 -0.3871 -1.4410 9.5666 C 0 0 -0.4896 -1.1589 8.1705 O 0 0 -1.8102 -0.7519 7.8092 C 0 0 -1.8272 -0.4264 6.3238 C 0 0 -1.0345 0.7421 6.1118 O 0 0 -1.0588 1.1630 4.7521 C 0 0 -0.1297 2.3555 4.6017 C 0 0 -0.1832 2.8196 3.2566 O 0 0 0.7318 3.8941 3.0378 C 0 0 0.5632 4.4034 1.6152 C 0 0 0.9996 3.3897 0.7088 O 0 0 1.0123 3.8605 -0.6399 C 0 0 1.3727 2.7011 -1.5549 C 0 0 0.2530 1.8172 -1.6207 O 0 0 0.5075 0.6999 -2.4728 C 0 0 -0.7670 -0.1216 -2.5802 C 0 0 -1.7160 0.6342 -3.3331 O 0 0 -2.9247 -0.0918 -3.5559 C 0 0 -3.8612 0.7868 -4.3704 C 0 0 -3.2857 0.9706 -5.6639 O 0 0 -4.1007 1.7896 -6.5031 C 0 0 -3.3670 1.9867 -7.8202 C 0 0 -2.2391 2.8306 -7.5817 O 0 0 -1.3999 2.9334 -8.7318 C 0 0 -0.2582 3.8870 -8.4161 C 0 0 0.5435 3.3098 -7.3850 O 0 0 1.7227 4.0757 -7.1375 C 0 0 2.4366 3.4896 -5.9298 C 0 0 2.8699 2.1688 -6.2525 O 0 0 3.6307 1.5853 -5.1942 C 0 0 3.8584 0.1192 -5.5242 C 0 0 2.6047 -0.5587 -5.4242 O 0 0 2.7200 -1.9410 -5.7581 C 0 0 1.3431 -2.5765 -5.6220 C 0 0 1.3873 -3.9850 -5.9858 N 0 0 -1.0812 -8.5786 5.1169 H 0 0 0.4686 -8.8934 5.8140 H 0 0 0.8269 -7.8420 8.0996 H 0 0 1.5729 -6.7917 6.8497 H 0 0 1.6904 -6.3818 9.8263 H 0 0 2.4252 -5.3305 8.5794 H 0 0 1.8050 -3.1571 8.3907 H 0 0 1.1937 -1.8962 10.9646 H 0 0 1.7554 -1.1267 9.4572 H 0 0 -1.0893 -2.2386 9.8353 H 0 0 -0.6391 -0.5369 10.1323 H 0 0 -2.5097 -1.5678 8.0206 H 0 0 -2.0870 0.1328 8.3938 H 0 0 -1.4032 -1.2547 5.7452 H 0 0 -2.8553 -0.2350 5.9981 H 0 0 -0.7320 0.3490 4.0940 H 0 0 -2.0794 1.4401 4.4629 H 0 0 -0.4336 3.1567 5.2859 H 0 0 0.8945 2.0636 4.8637 H 0 0 0.5204 4.7036 3.7453 H 0 0 1.7532 3.5278 3.1915 H 0 0 -0.4895 4.6296 1.4118 H 0 0 1.1677 5.3062 1.4751 H 0 0 0.0235 4.2572 -0.8972 H 0 0 1.7633 4.6525 -0.7310 H 0 0 1.5889 3.0803 -2.5589 H 0 0 2.2416 2.1569 -1.1682 H 0 0 0.8060 1.0598 -3.4636 H 0 0 1.3110 0.0945 -2.0403 H 0 0 -0.5585 -1.0637 -3.0978 H 0 0 -1.1807 -0.3270 -1.5868 H 0 0 -2.6945 -1.0125 -4.1039 H 0 0 -3.3843 -0.3388 -2.5930 H 0 0 -4.8379 0.3019 -4.4712 H 0 0 -3.9802 1.7639 -3.8889 H 0 0 -5.0566 1.2847 -6.6778 H 0 0 -4.2736 2.7542 -6.0129 H 0 0 -3.0261 1.0216 -8.2121 H 0 0 -4.0246 2.4710 -8.5496 H 0 0 -1.0053 1.9401 -8.9737 H 0 0 -1.9817 3.3151 -9.5777 H 0 0 0.3497 4.0453 -9.3135 H 0 0 -0.6495 4.8470 -8.0615 H 0 0 2.3668 4.0255 -8.0225 H 0 0 1.4521 5.1182 -6.9370 H 0 0 3.3024 4.1089 -5.6718 H 0 0 1.7517 3.4382 -5.0762 H 0 0 4.5896 2.1084 -5.1170 H 0 0 3.0833 1.6796 -4.2502 H 0 0 4.2473 0.0122 -6.5430 H 0 0 4.5629 -0.3198 -4.8099 H 0 0 3.0856 -2.0370 -6.7875 H 0 0 3.4342 -2.4220 -5.0791 H 0 0 0.9815 -2.4657 -4.5935 H 0 0 0.6252 -2.0510 -6.2617 H 0 0 2.0281 -4.4801 -5.3669 H 0 0 0.4690 -4.4016 -5.8391 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 47 > 5.93352 > 77.17493 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.6179 -5.1983 2.0926 N 0 0 -0.7448 -4.6582 3.3515 C 0 0 0.2628 -5.1882 4.3381 C 0 0 1.3558 -4.2854 4.2847 O 0 0 2.3637 -4.6201 5.2262 C 0 0 3.4690 -3.6143 5.0204 C 0 0 3.1528 -2.3663 5.5325 N 0 0 4.5147 -3.9079 4.4461 O 0 0 -1.5760 -3.8057 3.6546 O 0 0 4.0299 -1.2153 5.4010 C 0 0 3.8531 -0.5426 4.0467 C 0 0 2.5554 0.0510 3.9912 O 0 0 2.2746 0.5840 2.7013 C 0 0 0.9038 1.2372 2.7254 C 0 0 0.6186 1.7490 1.4273 O 0 0 -0.6409 2.4109 1.3890 C 0 0 -0.8871 2.9257 -0.0195 C 0 0 -2.1302 3.6204 -0.0332 O 0 0 -2.4411 4.1323 -1.3290 C 0 0 -3.7646 4.8777 -1.2488 C 0 0 -4.8058 3.9288 -1.0134 O 0 0 -6.0903 4.5521 -0.9582 C 0 0 -7.1345 3.4775 -0.6975 C 0 0 -7.2073 2.6357 -1.8479 O 0 0 -8.1435 1.5709 -1.6747 C 0 0 -8.0759 0.6785 -2.9042 C 0 0 -6.7949 0.0488 -2.9184 O 0 0 -6.6069 -0.7702 -4.0721 C 0 0 -5.1806 -1.2970 -4.0425 C 0 0 -4.2988 -0.1915 -4.2408 O 0 0 -2.9310 -0.5727 -4.1500 C 0 0 -2.0763 0.6677 -4.3478 C 0 0 -0.7045 0.3098 -4.2271 O 0 0 0.1514 1.4402 -4.4017 C 0 0 1.5930 0.9759 -4.2711 C 0 0 1.8341 0.6332 -2.9061 O 0 0 3.1637 0.1660 -2.7071 C 0 0 3.3522 -0.1417 -1.2324 C 0 0 4.6766 -0.6243 -1.0295 O 0 0 4.9214 -0.9078 0.3428 C 0 0 6.3394 -1.4261 0.5022 C 0 0 6.5664 -1.6853 1.8833 O 0 0 7.8932 -2.1466 2.1292 C 0 0 8.0690 -2.3768 3.6253 C 0 0 8.0433 -1.1080 4.3468 N 0 0 -1.2342 -4.9124 1.3389 H 0 0 0.0910 -5.8877 1.8639 H 0 0 -0.1873 -5.2001 5.3364 H 0 0 0.5835 -6.1998 4.0680 H 0 0 1.9776 -4.5558 6.2493 H 0 0 2.7510 -5.6272 5.0383 H 0 0 2.2537 -2.2270 5.9845 H 0 0 3.7765 -0.5290 6.2149 H 0 0 5.0645 -1.5514 5.5226 H 0 0 4.6070 0.2430 3.9245 H 0 0 3.9621 -1.2739 3.2386 H 0 0 3.0364 1.3211 2.4209 H 0 0 2.2900 -0.2176 1.9536 H 0 0 0.1426 0.5036 3.0167 H 0 0 0.8890 2.0469 3.4649 H 0 0 -1.4411 1.7192 1.6787 H 0 0 -0.6485 3.2471 2.0985 H 0 0 -0.0751 3.5976 -0.3223 H 0 0 -0.9117 2.0886 -0.7276 H 0 0 -1.6483 4.8171 -1.6484 H 0 0 -2.5160 3.2985 -2.0349 H 0 0 -3.7469 5.6010 -0.4258 H 0 0 -3.9546 5.3975 -2.1940 H 0 0 -6.1022 5.2874 -0.1465 H 0 0 -6.2877 5.0517 -1.9133 H 0 0 -6.8494 2.8754 0.1726 H 0 0 -8.1126 3.9389 -0.5243 H 0 0 -7.8800 0.9995 -0.7776 H 0 0 -9.1499 1.9886 -1.5652 H 0 0 -8.8572 -0.0877 -2.8592 H 0 0 -8.1951 1.2770 -3.8144 H 0 0 -7.3191 -1.6014 -4.0446 H 0 0 -6.7712 -0.1705 -4.9745 H 0 0 -4.9667 -1.7618 -3.0735 H 0 0 -5.0310 -2.0269 -4.8449 H 0 0 -2.7245 -1.0169 -3.1689 H 0 0 -2.6942 -1.3214 -4.9152 H 0 0 -2.2688 1.1006 -5.3368 H 0 0 -2.3363 1.4225 -3.5969 H 0 0 -0.0119 1.8660 -5.3976 H 0 0 -0.0807 2.1890 -3.6358 H 0 0 1.7703 0.0969 -4.9014 H 0 0 2.2716 1.7842 -4.5640 H 0 0 3.3402 -0.7356 -3.3056 H 0 0 3.8858 0.9272 -3.0258 H 0 0 3.1828 0.7642 -0.6375 H 0 0 2.6229 -0.8944 -0.9093 H 0 0 4.7913 0.0009 0.9418 H 0 0 4.2076 -1.6563 0.7070 H 0 0 6.4751 -2.3432 -0.0831 H 0 0 7.0544 -0.6817 0.1322 H 0 0 8.0457 -3.0926 1.5973 H 0 0 8.6216 -1.4151 1.7589 H 0 0 7.2664 -3.0161 4.0075 H 0 0 9.0266 -2.8724 3.8137 H 0 0 7.1542 -0.6385 4.1788 H 0 0 8.0864 -1.2888 5.3488 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 48 > 6.02437 > 77.26578 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.0243 -8.1551 11.1340 N 0 0 -0.3072 -7.7071 9.8621 C 0 0 0.1261 -6.2747 9.6461 C 0 0 -0.2118 -5.8905 8.3238 O 0 0 0.1705 -4.5528 8.0499 C 0 0 -0.2197 -4.2137 6.6267 C 0 0 0.1400 -2.9164 6.2925 N 0 0 -0.7865 -5.0072 5.8803 O 0 0 -0.8496 -8.3923 8.9999 O 0 0 -0.1256 -2.3346 4.9875 C 0 0 -1.5193 -1.7252 4.9204 C 0 0 -1.5568 -0.5740 5.7638 O 0 0 -2.8406 0.0518 5.7507 C 0 0 -2.7914 1.2666 6.6638 C 0 0 -1.9529 2.2516 6.0584 O 0 0 -1.8402 3.4233 6.8678 C 0 0 -0.9263 4.4081 6.1561 C 0 0 -1.6083 4.9058 5.0042 O 0 0 -0.7755 5.7667 4.2270 C 0 0 -1.5799 6.2793 3.0431 C 0 0 -1.8782 5.1761 2.1867 O 0 0 -2.5532 5.5920 1.0046 C 0 0 -2.9437 4.3590 0.2074 C 0 0 -3.5598 4.7769 -1.0057 O 0 0 -4.0530 3.6682 -1.7591 C 0 0 -4.5722 4.1872 -3.0907 C 0 0 -3.4503 4.5794 -3.8825 O 0 0 -3.8486 5.1095 -5.1474 C 0 0 -2.5940 5.4117 -5.9517 C 0 0 -1.9850 4.1701 -6.3079 O 0 0 -0.7624 4.3581 -7.0212 C 0 0 -0.1933 2.9877 -7.3534 C 0 0 0.2068 2.3606 -6.1342 O 0 0 0.6847 1.0378 -6.3502 C 0 0 1.0657 0.4351 -5.0086 C 0 0 1.5025 -0.9029 -5.2181 O 0 0 1.8808 -1.5348 -3.9946 C 0 0 2.3045 -2.9613 -4.3047 C 0 0 3.5225 -2.9182 -5.0489 O 0 0 3.9687 -4.2217 -5.4060 C 0 0 5.2545 -4.0943 -6.2046 C 0 0 5.6915 -5.3975 -6.5744 O 0 0 6.8969 -5.3553 -7.3373 C 0 0 7.2804 -6.7844 -7.6959 C 0 0 8.5011 -6.8066 -8.4878 N 0 0 -0.2605 -9.1000 11.4184 H 0 0 0.4248 -7.5677 11.8293 H 0 0 -0.3915 -5.6341 10.3688 H 0 0 1.2097 -6.2060 9.7939 H 0 0 -0.3447 -3.8664 8.7313 H 0 0 1.2553 -4.4415 8.1564 H 0 0 0.5971 -2.3323 6.9868 H 0 0 0.6412 -1.5713 4.8210 H 0 0 -0.0216 -3.1170 4.2288 H 0 0 -1.7323 -1.4190 3.8901 H 0 0 -2.2785 -2.4464 5.2440 H 0 0 -3.0838 0.3539 4.7258 H 0 0 -3.5913 -0.6573 6.1158 H 0 0 -3.7984 1.6784 6.7902 H 0 0 -2.3778 0.9925 7.6409 H 0 0 -2.8355 3.8580 7.0124 H 0 0 -1.4096 3.1518 7.8375 H 0 0 -0.6895 5.2459 6.8205 H 0 0 -0.0011 3.9102 5.8445 H 0 0 -0.4441 6.6086 4.8445 H 0 0 0.0947 5.2004 3.8764 H 0 0 -2.5197 6.7270 3.3854 H 0 0 -0.9951 7.0243 2.4925 H 0 0 -3.4503 6.1693 1.2587 H 0 0 -1.8978 6.2368 0.4072 H 0 0 -2.0556 3.7548 -0.0131 H 0 0 -3.6333 3.7396 0.7935 H 0 0 -3.2435 2.9472 -1.9205 H 0 0 -4.8663 3.1930 -1.2003 H 0 0 -5.1186 3.3934 -3.6111 H 0 0 -5.2282 5.0516 -2.9383 H 0 0 -4.4688 4.3731 -5.6708 H 0 0 -4.4212 6.0290 -4.9864 H 0 0 -2.8559 5.9587 -6.8636 H 0 0 -1.8904 6.0019 -5.3540 H 0 0 -0.9615 4.9143 -7.9433 H 0 0 -0.0622 4.9199 -6.3928 H 0 0 -0.9541 2.3708 -7.8448 H 0 0 0.6784 3.0916 -8.0083 H 0 0 -0.0920 0.4276 -6.8266 H 0 0 1.5550 1.0536 -7.0171 H 0 0 1.8639 1.0269 -4.5447 H 0 0 0.2022 0.4489 -4.3328 H 0 0 2.7106 -0.9781 -3.5451 H 0 0 1.0258 -1.5422 -3.3100 H 0 0 2.4700 -3.5125 -3.3727 H 0 0 1.5353 -3.4652 -4.9010 H 0 0 4.1436 -4.8217 -4.5049 H 0 0 3.2054 -4.7320 -6.0056 H 0 0 5.0808 -3.4850 -7.0997 H 0 0 6.0224 -3.5939 -5.6024 H 0 0 6.7327 -4.7638 -8.2461 H 0 0 7.6875 -4.8829 -6.7421 H 0 0 7.4131 -7.3763 -6.7829 H 0 0 6.4667 -7.2577 -8.2568 H 0 0 9.2670 -6.4011 -7.9515 H 0 0 8.7647 -7.7728 -8.6763 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 49 > 6.04612 > 77.28753 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.4018 -7.8178 4.4404 N 0 0 0.9283 -7.1079 5.4971 C 0 0 -0.1143 -6.2754 6.2082 C 0 0 0.5137 -5.5711 7.2660 O 0 0 -0.4091 -4.7752 7.9905 C 0 0 0.3376 -4.0398 9.0828 C 0 0 -0.5143 -3.2580 9.8486 N 0 0 1.5507 -4.1381 9.2479 O 0 0 2.1102 -7.1460 5.8264 O 0 0 -0.0511 -2.4414 10.9578 C 0 0 0.4208 -1.0736 10.4840 C 0 0 -0.7117 -0.3287 10.0361 O 0 0 -0.3407 0.9639 9.5545 C 0 0 -1.6044 1.7022 9.1425 C 0 0 -2.1332 1.0799 7.9704 O 0 0 -3.3657 1.6785 7.5656 C 0 0 -3.8455 0.9863 6.2995 C 0 0 -2.9962 1.3782 5.2200 O 0 0 -3.3616 0.7335 3.9990 C 0 0 -2.4642 1.2592 2.8896 C 0 0 -2.8281 2.6140 2.6185 O 0 0 -2.0278 3.1784 1.5854 C 0 0 -2.4938 4.6015 1.3273 C 0 0 -1.6886 5.1619 0.2964 O 0 0 -2.0841 6.4962 -0.0244 C 0 0 -1.1724 7.0092 -1.1279 C 0 0 -1.4572 6.2772 -2.3203 O 0 0 -0.5870 6.6441 -3.3911 C 0 0 -0.9404 5.8000 -4.6053 C 0 0 -0.6143 4.4401 -4.3160 O 0 0 -0.8891 3.5820 -5.4175 C 0 0 -0.6056 2.1498 -4.9972 C 0 0 -0.8640 1.2883 -6.1005 O 0 0 -0.6962 -0.0857 -5.7481 C 0 0 -0.9481 -0.9338 -6.9846 C 0 0 0.1423 -0.7482 -7.8883 O 0 0 -0.0353 -1.4953 -9.0925 C 0 0 1.1968 -1.3047 -9.9629 C 0 0 2.2928 -1.9787 -9.3429 O 0 0 3.4899 -1.8548 -10.1029 C 0 0 4.6013 -2.5973 -9.3807 C 0 0 5.8003 -2.4771 -10.1384 O 0 0 6.8904 -3.1538 -9.5128 C 0 0 8.1264 -2.9679 -10.3820 C 0 0 9.2780 -3.6292 -9.7867 N 0 0 0.9895 -8.4195 3.8729 H 0 0 -0.5802 -7.7691 4.1886 H 0 0 -0.5542 -5.5699 5.4945 H 0 0 -0.8897 -6.9407 6.6042 H 0 0 -0.8773 -4.0402 7.3261 H 0 0 -1.1762 -5.4102 8.4476 H 0 0 -1.5047 -3.2346 9.6248 H 0 0 -0.8931 -2.3448 11.6507 H 0 0 0.7668 -2.9674 11.4608 H 0 0 0.8880 -0.5408 11.3198 H 0 0 1.1478 -1.1694 9.6693 H 0 0 0.1670 1.5159 10.3529 H 0 0 0.3327 0.8477 8.6979 H 0 0 -2.3495 1.6561 9.9448 H 0 0 -1.3682 2.7476 8.9169 H 0 0 -4.1056 1.5469 8.3624 H 0 0 -3.2058 2.7468 7.3815 H 0 0 -3.8025 -0.1024 6.4178 H 0 0 -4.8725 1.2943 6.0758 H 0 0 -3.2221 -0.3471 4.1101 H 0 0 -4.4120 0.9500 3.7740 H 0 0 -1.4130 1.2229 3.1971 H 0 0 -2.6062 0.6603 1.9835 H 0 0 -0.9723 3.1768 1.8825 H 0 0 -2.1185 2.5842 0.6681 H 0 0 -3.5486 4.6013 1.0274 H 0 0 -2.4055 5.1988 2.2427 H 0 0 -3.1268 6.4912 -0.3614 H 0 0 -1.9851 7.1277 0.8650 H 0 0 -1.3596 8.0734 -1.3057 H 0 0 -0.1225 6.8588 -0.8522 H 0 0 -0.7223 7.7063 -3.6211 H 0 0 0.4507 6.4595 -3.0911 H 0 0 -2.0124 5.8724 -4.8207 H 0 0 -0.3648 6.1363 -5.4743 H 0 0 -1.9372 3.6793 -5.7254 H 0 0 -0.2614 3.8567 -6.2735 H 0 0 0.4392 2.0500 -4.6798 H 0 0 -1.2417 1.8796 -4.1456 H 0 0 0.3229 -0.2424 -5.3771 H 0 0 -1.4188 -0.3454 -4.9671 H 0 0 -1.0047 -1.9909 -6.7035 H 0 0 -1.8800 -0.6302 -7.4748 H 0 0 -0.1664 -2.5550 -8.8456 H 0 0 -0.9230 -1.1249 -9.6163 H 0 0 1.0215 -1.7366 -10.9542 H 0 0 1.4372 -0.2400 -10.0595 H 0 0 3.3471 -2.2759 -11.1053 H 0 0 3.7575 -0.7976 -10.2181 H 0 0 4.7434 -2.1759 -8.3783 H 0 0 4.3315 -3.6539 -9.2647 H 0 0 7.0574 -2.7309 -8.5149 H 0 0 6.6480 -4.2186 -9.4125 H 0 0 7.9411 -3.3668 -11.3859 H 0 0 8.3364 -1.8995 -10.5061 H 0 0 9.0971 -4.6289 -9.7049 H 0 0 10.0810 -3.5344 -10.4071 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 50 > 6.10458 > 77.34599 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.2606 -8.7592 3.8065 N 0 0 0.5482 -7.6558 3.9698 C 0 0 0.9022 -7.4104 5.4190 C 0 0 1.7326 -6.2641 5.4922 O 0 0 2.0811 -5.9493 6.8312 C 0 0 2.9301 -4.7026 6.7748 C 0 0 2.2005 -3.5829 6.4105 N 0 0 4.1297 -4.7202 7.0387 O 0 0 0.9378 -6.9493 3.0445 O 0 0 2.7908 -2.2634 6.2693 C 0 0 3.4247 -2.0759 4.8976 C 0 0 2.3962 -2.1046 3.9081 O 0 0 2.9114 -1.8575 2.5995 C 0 0 1.7704 -1.9771 1.6019 C 0 0 0.8441 -0.9178 1.8435 O 0 0 -0.2380 -0.9425 0.9196 C 0 0 -1.2157 0.1601 1.2874 C 0 0 -2.2663 0.1748 0.3278 O 0 0 -3.1794 1.2422 0.5571 C 0 0 -4.2754 1.1772 -0.4927 C 0 0 -5.1295 2.3043 -0.3316 O 0 0 -6.2195 2.2803 -1.2546 C 0 0 -6.9824 3.5899 -1.1298 C 0 0 -6.1577 4.6319 -1.6519 O 0 0 -6.7936 5.9086 -1.5811 C 0 0 -5.8360 6.9411 -2.1550 C 0 0 -4.7349 7.0762 -1.2561 O 0 0 -3.7041 7.9048 -1.7940 C 0 0 -2.5896 8.0086 -0.7649 C 0 0 -2.0118 6.7137 -0.5967 O 0 0 -0.9468 6.7243 0.3542 C 0 0 -0.5019 5.2891 0.5853 C 0 0 0.1456 4.8117 -0.5953 O 0 0 0.4856 3.4342 -0.4798 C 0 0 1.2088 2.9901 -1.7385 C 0 0 1.5164 1.6050 -1.6166 O 0 0 2.1831 1.1094 -2.7718 C 0 0 2.4620 -0.3716 -2.5786 C 0 0 3.1184 -0.8642 -3.7414 O 0 0 3.4035 -2.2550 -3.6407 C 0 0 4.0881 -2.7025 -4.9212 C 0 0 4.3714 -4.0945 -4.8284 O 0 0 5.0145 -4.5822 -6.0059 C 0 0 5.2783 -6.0705 -5.8217 C 0 0 5.9262 -6.6288 -6.9996 N 0 0 -0.5762 -9.0426 2.8849 H 0 0 -0.5700 -9.3261 4.5895 H 0 0 -0.0208 -7.2464 5.9864 H 0 0 1.4327 -8.2854 5.8105 H 0 0 1.1860 -5.7595 7.4339 H 0 0 2.6615 -6.7636 7.2776 H 0 0 1.2119 -3.6829 6.1992 H 0 0 1.9836 -1.5404 6.4242 H 0 0 3.5440 -2.1317 7.0529 H 0 0 3.9326 -1.1055 4.8631 H 0 0 4.1530 -2.8682 4.6909 H 0 0 3.3392 -0.8492 2.5700 H 0 0 3.6868 -2.5951 2.3659 H 0 0 2.1591 -1.8968 0.5809 H 0 0 1.2558 -2.9365 1.7269 H 0 0 0.1360 -0.7900 -0.0996 H 0 0 -0.7441 -1.9149 0.9491 H 0 0 -1.6245 -0.0183 2.2891 H 0 0 -0.6992 1.1263 1.3072 H 0 0 -3.6155 1.1608 1.5600 H 0 0 -2.6587 2.2049 0.4966 H 0 0 -3.8339 1.1828 -1.4965 H 0 0 -4.8456 0.2471 -0.3822 H 0 0 -5.8329 2.1635 -2.2736 H 0 0 -6.8750 1.4382 -1.0092 H 0 0 -7.9100 3.5381 -1.7097 H 0 0 -7.2115 3.8031 -0.0798 H 0 0 -7.7166 5.8867 -2.1701 H 0 0 -7.0252 6.1385 -0.5351 H 0 0 -5.4705 6.6132 -3.1349 H 0 0 -6.3377 7.9094 -2.2523 H 0 0 -3.3256 7.4509 -2.7167 H 0 0 -4.1092 8.8992 -2.0100 H 0 0 -1.8225 8.7091 -1.1118 H 0 0 -2.9931 8.3477 0.1959 H 0 0 -0.1225 7.3276 -0.0417 H 0 0 -1.3016 7.1543 1.2971 H 0 0 0.2050 5.2476 1.4208 H 0 0 -1.3698 4.6565 0.8048 H 0 0 1.1230 3.2706 0.3975 H 0 0 -0.4240 2.8383 -0.3506 H 0 0 0.5739 3.1617 -2.6159 H 0 0 2.1285 3.5725 -1.8697 H 0 0 1.5601 1.2591 -3.6618 H 0 0 3.1238 1.6512 -2.9266 H 0 0 3.0924 -0.5235 -1.6943 H 0 0 1.5217 -0.9122 -2.4169 H 0 0 4.0546 -2.4464 -2.7794 H 0 0 2.4766 -2.8222 -3.4933 H 0 0 3.4374 -2.5056 -5.7817 H 0 0 5.0161 -2.1367 -5.0670 H 0 0 4.3639 -4.4134 -6.8724 H 0 0 5.9564 -4.0412 -6.1565 H 0 0 5.9039 -6.2325 -4.9364 H 0 0 4.3344 -6.5948 -5.6350 H 0 0 6.8200 -6.1639 -7.1534 H 0 0 6.1399 -7.6115 -6.8345 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 51 > 6.11547 > 77.35688 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.6207 -8.4807 8.7993 N 0 0 -0.9738 -7.3158 8.4488 C 0 0 0.5295 -7.4757 8.4247 C 0 0 1.1094 -6.2391 8.0451 O 0 0 2.5244 -6.3202 7.9739 C 0 0 3.0110 -4.9613 7.5329 C 0 0 2.7311 -4.7048 6.2008 N 0 0 3.5902 -4.1975 8.3012 O 0 0 -1.5511 -6.2651 8.1843 O 0 0 3.0819 -3.4594 5.5487 C 0 0 2.0589 -2.3695 5.8309 C 0 0 2.3968 -1.2220 5.0552 O 0 0 1.5050 -0.1349 5.3062 C 0 0 1.8324 0.9928 4.3407 C 0 0 1.4658 0.5709 3.0269 O 0 0 1.6468 1.6067 2.0621 C 0 0 1.2455 1.0623 0.7014 C 0 0 -0.1575 0.7966 0.7159 O 0 0 -0.6223 0.3680 -0.5586 C 0 0 -2.0830 -0.0318 -0.4396 C 0 0 -2.5578 -0.4059 -1.7277 O 0 0 -3.8847 -0.9309 -1.6779 C 0 0 -4.3580 -1.1653 -3.1043 C 0 0 -4.6113 0.1064 -3.7024 O 0 0 -4.9867 -0.0110 -5.0754 C 0 0 -5.3028 1.3811 -5.6005 C 0 0 -4.0964 2.1424 -5.5962 O 0 0 -4.3095 3.4967 -5.9965 C 0 0 -2.9941 4.2412 -5.8304 C 0 0 -2.7059 4.3109 -4.4337 O 0 0 -1.4026 4.8191 -4.1771 C 0 0 -1.1507 4.7433 -2.6808 C 0 0 0.2128 5.0617 -2.4284 O 0 0 0.5520 4.8838 -1.0531 C 0 0 2.0670 4.8814 -0.9230 C 0 0 2.5610 3.7857 -1.6913 O 0 0 3.8876 3.4091 -1.3311 C 0 0 4.3554 2.3502 -2.3176 C 0 0 3.4541 1.2446 -2.2564 O 0 0 3.8254 0.1975 -3.1527 C 0 0 2.6472 -0.7556 -3.2844 C 0 0 1.6262 -0.0934 -4.0343 O 0 0 0.4807 -0.9210 -4.2292 C 0 0 -0.5464 -0.1647 -5.0643 C 0 0 -1.0817 0.9720 -4.3235 N 0 0 -2.6331 -8.5181 8.8545 H 0 0 -1.1196 -9.3372 9.0123 H 0 0 0.8738 -7.7622 9.4245 H 0 0 0.7916 -8.2548 7.7001 H 0 0 2.9452 -6.5541 8.9576 H 0 0 2.8365 -7.0801 7.2490 H 0 0 2.2362 -5.4034 5.6540 H 0 0 4.0755 -3.1414 5.8845 H 0 0 3.1500 -3.6540 4.4729 H 0 0 1.0547 -2.7134 5.5556 H 0 0 2.0577 -2.1120 6.8966 H 0 0 0.4718 -0.4696 5.1578 H 0 0 1.6382 0.2045 6.3389 H 0 0 1.2610 1.8876 4.6102 H 0 0 2.9044 1.2178 4.3572 H 0 0 1.0154 2.4612 2.3301 H 0 0 2.6980 1.9136 2.0473 H 0 0 1.4686 1.7996 -0.0747 H 0 0 1.7818 0.1306 0.4893 H 0 0 -0.5077 1.1782 -1.2881 H 0 0 -0.0329 -0.4868 -0.9103 H 0 0 -2.1837 -0.8670 0.2640 H 0 0 -2.6750 0.8060 -0.0526 H 0 0 -3.8697 -1.8781 -1.1285 H 0 0 -4.5418 -0.2168 -1.1688 H 0 0 -3.5909 -1.6934 -3.6818 H 0 0 -5.2857 -1.7471 -3.0993 H 0 0 -4.1543 -0.4511 -5.6356 H 0 0 -5.8708 -0.6517 -5.1608 H 0 0 -5.6899 1.3212 -6.6230 H 0 0 -6.0407 1.8684 -4.9532 H 0 0 -4.6291 3.5175 -7.0434 H 0 0 -5.0820 3.9467 -5.3627 H 0 0 -2.1902 3.7029 -6.3453 H 0 0 -3.0758 5.2569 -6.2309 H 0 0 -0.6512 4.2250 -4.7111 H 0 0 -1.3232 5.8549 -4.5267 H 0 0 -1.8064 5.4406 -2.1465 H 0 0 -1.3762 3.7308 -2.3233 H 0 0 0.1153 5.6982 -0.4662 H 0 0 0.1566 3.9257 -0.6962 H 0 0 2.4969 5.8048 -1.3246 H 0 0 2.3462 4.7710 0.1307 H 0 0 4.5504 4.2801 -1.3684 H 0 0 3.8723 3.0000 -0.3150 H 0 0 4.3426 2.7603 -3.3339 H 0 0 5.3688 2.0187 -2.0675 H 0 0 4.0788 0.6167 -4.1333 H 0 0 4.6944 -0.3244 -2.7393 H 0 0 2.9582 -1.6595 -3.8190 H 0 0 2.2535 -1.0230 -2.2976 H 0 0 0.7817 -1.8281 -4.7660 H 0 0 0.0586 -1.2134 -3.2612 H 0 0 -0.0861 0.2011 -5.9884 H 0 0 -1.3703 -0.8344 -5.3302 H 0 0 -0.3263 1.6143 -4.0880 H 0 0 -1.7268 1.4914 -4.9173 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 52 > 6.13896 > 77.38037 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.4355 -7.6468 1.7902 N 0 0 -0.9899 -6.4444 2.2938 C 0 0 -0.8706 -6.4597 3.8011 C 0 0 -0.4113 -5.1886 4.2268 O 0 0 -0.2749 -5.1193 5.6387 C 0 0 0.2336 -3.7265 5.9108 C 0 0 -0.7854 -2.8202 6.1527 N 0 0 1.4322 -3.4577 5.8704 O 0 0 -0.7188 -5.4694 1.5987 O 0 0 -0.5432 -1.3992 6.3383 C 0 0 -0.4790 -0.6828 4.9966 C 0 0 -1.7915 -0.6446 4.4355 O 0 0 -1.7730 -0.2204 3.0775 C 0 0 -3.2005 0.0192 2.6173 C 0 0 -3.1796 0.3391 1.2311 O 0 0 -4.3670 1.0131 0.8176 C 0 0 -4.3091 1.2303 -0.6864 C 0 0 -3.1210 1.9579 -0.9888 O 0 0 -3.1066 2.4514 -2.3270 C 0 0 -1.6733 2.8180 -2.6785 C 0 0 -1.2206 3.8201 -1.7694 O 0 0 0.1380 4.1856 -2.0131 C 0 0 0.6614 4.9185 -0.7883 C 0 0 0.7515 3.9681 0.2732 O 0 0 1.3220 4.5237 1.4576 C 0 0 1.3788 3.4201 2.5027 C 0 0 2.2985 2.4296 2.0439 O 0 0 2.3024 1.2686 2.8739 C 0 0 3.2165 0.2381 2.2306 C 0 0 2.6144 -0.1723 1.0023 O 0 0 3.4276 -1.0561 0.2323 C 0 0 4.4719 -0.2930 -0.5736 C 0 0 3.7979 0.5941 -1.4674 O 0 0 4.7167 1.3256 -2.2806 C 0 0 3.9268 2.2582 -3.1856 C 0 0 3.1694 1.4612 -4.0945 O 0 0 2.4352 2.2553 -5.0274 C 0 0 1.5594 1.3184 -5.8435 C 0 0 0.5401 0.8115 -4.9819 O 0 0 -0.1891 -0.2586 -5.5815 C 0 0 -1.2626 -0.7076 -4.6033 C 0 0 -0.6211 -1.2304 -3.4390 O 0 0 -1.5647 -1.6413 -2.4510 C 0 0 -0.7942 -2.1174 -1.2270 C 0 0 -1.7081 -2.5687 -0.1884 N 0 0 -1.5602 -7.7791 0.7921 H 0 0 -1.6507 -8.4389 2.3871 H 0 0 -1.8543 -6.6709 4.2348 H 0 0 -0.1563 -7.2371 4.0942 H 0 0 -1.2365 -5.2950 6.1321 H 0 0 0.4613 -5.8469 5.9963 H 0 0 -1.7500 -3.1383 6.1531 H 0 0 -1.3634 -1.0136 6.9520 H 0 0 0.4009 -1.2732 6.8779 H 0 0 -0.1363 0.3472 5.1447 H 0 0 0.2108 -1.1941 4.3145 H 0 0 -1.1954 0.7057 2.9718 H 0 0 -1.2931 -0.9863 2.4576 H 0 0 -3.8152 -0.8743 2.7750 H 0 0 -3.6398 0.8337 3.2065 H 0 0 -5.2482 0.4173 1.0789 H 0 0 -4.4142 1.9810 1.3296 H 0 0 -4.2671 0.2681 -1.2077 H 0 0 -5.1930 1.7869 -1.0170 H 0 0 -3.4750 1.6887 -3.0216 H 0 0 -3.7542 3.3333 -2.3736 H 0 0 -1.0341 1.9333 -2.5771 H 0 0 -1.6170 3.1961 -3.7047 H 0 0 0.7398 3.2867 -2.1892 H 0 0 0.1760 4.8326 -2.8952 H 0 0 1.6543 5.3306 -0.9970 H 0 0 -0.0222 5.7216 -0.4923 H 0 0 2.3301 4.8898 1.2335 H 0 0 0.6966 5.3493 1.8129 H 0 0 1.7260 3.8185 3.4615 H 0 0 0.3874 2.9692 2.6258 H 0 0 2.6683 1.5353 3.8707 H 0 0 1.2847 0.8721 2.9453 H 0 0 4.1994 0.6796 2.0405 H 0 0 3.3236 -0.6321 2.8867 H 0 0 3.8937 -1.8081 0.8786 H 0 0 2.7511 -1.5747 -0.4555 H 0 0 5.1292 0.2899 0.0787 H 0 0 5.0773 -1.0011 -1.1502 H 0 0 5.3864 1.9092 -1.6399 H 0 0 5.3018 0.6196 -2.8807 H 0 0 3.2416 2.8738 -2.5927 H 0 0 4.6118 2.9029 -3.7464 H 0 0 1.8183 2.9809 -4.4862 H 0 0 3.1385 2.7813 -5.6813 H 0 0 1.0881 1.8599 -6.6701 H 0 0 2.1577 0.4886 -6.2369 H 0 0 -0.6491 0.0867 -6.5135 H 0 0 0.4987 -1.0852 -5.7922 H 0 0 -1.8907 0.1426 -4.3173 H 0 0 -1.8836 -1.4861 -5.0590 H 0 0 -2.2101 -0.7958 -2.1875 H 0 0 -2.1838 -2.4497 -2.8576 H 0 0 -0.1112 -2.9282 -1.5051 H 0 0 -0.1691 -1.3033 -0.8427 H 0 0 -2.2622 -3.3513 -0.5336 H 0 0 -1.1725 -2.9254 0.6020 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 53 > 6.15922999999999 > 77.40064 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.2099 -5.7602 2.8149 N 0 0 -2.4286 -4.9535 3.9099 C 0 0 -1.1793 -4.7534 4.7378 C 0 0 -1.4944 -3.9242 5.8436 O 0 0 -0.3561 -3.6652 6.6503 C 0 0 -0.7731 -2.7104 7.7457 C 0 0 -1.2561 -1.5142 7.2447 N 0 0 -0.6466 -2.9897 8.9350 O 0 0 -3.5145 -4.4503 4.1827 O 0 0 -1.6934 -0.4107 8.0817 C 0 0 -0.5685 0.5857 8.3263 C 0 0 -0.1633 1.1210 7.0686 O 0 0 0.7013 2.2477 7.2062 C 0 0 1.2490 2.5863 5.8285 C 0 0 0.1527 2.9177 4.9768 O 0 0 0.5686 3.1483 3.6306 C 0 0 -0.6737 3.2012 2.7557 C 0 0 -1.2638 1.8990 2.7427 O 0 0 -2.4720 1.8700 1.9832 C 0 0 -3.0713 0.4751 2.0797 C 0 0 -2.2628 -0.4219 1.3184 O 0 0 -2.7871 -1.7520 1.3303 C 0 0 -1.9425 -2.6027 0.3953 C 0 0 -2.1526 -2.1303 -0.9352 O 0 0 -1.3043 -2.7744 -1.8785 C 0 0 -1.4294 -2.0377 -3.2019 C 0 0 -0.4143 -2.4998 -4.0868 O 0 0 -0.2494 -1.6224 -5.1954 C 0 0 0.9097 -2.1102 -6.0475 C 0 0 1.2096 -1.1017 -7.0057 O 0 0 2.3200 -1.4527 -7.8316 C 0 0 2.7453 -0.2092 -8.5970 C 0 0 3.3015 0.7104 -7.6559 O 0 0 3.6762 1.9462 -8.2633 C 0 0 4.2574 2.8441 -7.1817 C 0 0 3.2056 3.2113 -6.2872 O 0 0 3.6912 3.9676 -5.1772 C 0 0 2.5113 4.3322 -4.2896 C 0 0 1.9954 3.1341 -3.7079 O 0 0 0.8804 3.3945 -2.8533 C 0 0 0.3278 2.0623 -2.3730 C 0 0 1.2562 1.4837 -1.4539 O 0 0 0.8719 0.1579 -1.0919 C 0 0 1.8217 -0.3800 -0.0300 C 0 0 1.6024 0.2927 1.2454 N 0 0 -2.9613 -5.9770 2.1687 H 0 0 -1.3011 -6.1626 2.6096 H 0 0 -0.8223 -5.7279 5.0885 H 0 0 -0.4158 -4.2765 4.1132 H 0 0 0.0056 -4.5956 7.1004 H 0 0 0.4432 -3.2030 6.0602 H 0 0 -1.3093 -1.3890 6.2377 H 0 0 -2.5197 0.0709 7.5489 H 0 0 -2.0648 -0.8038 9.0332 H 0 0 -0.9310 1.3913 8.9750 H 0 0 0.2905 0.1000 8.8025 H 0 0 0.1209 3.0864 7.6058 H 0 0 1.5254 2.0100 7.8875 H 0 0 1.9369 3.4360 5.8888 H 0 0 1.7734 1.7159 5.4175 H 0 0 1.1113 4.0979 3.5835 H 0 0 1.2232 2.3344 3.3023 H 0 0 -1.3941 3.9195 3.1629 H 0 0 -0.4029 3.4858 1.7334 H 0 0 -3.1760 2.6003 2.3964 H 0 0 -2.2459 2.1214 0.9409 H 0 0 -3.0981 0.1374 3.1218 H 0 0 -4.0858 0.4830 1.6668 H 0 0 -2.7383 -2.1478 2.3498 H 0 0 -3.8282 -1.7351 0.9884 H 0 0 -0.8823 -2.5056 0.6550 H 0 0 -2.2451 -3.6531 0.4559 H 0 0 -0.2627 -2.7504 -1.5367 H 0 0 -1.5957 -3.8246 -1.9925 H 0 0 -2.4160 -2.2119 -3.6464 H 0 0 -1.3320 -0.9587 -3.0296 H 0 0 -1.1697 -1.5865 -5.7901 H 0 0 -0.0397 -0.6055 -4.8422 H 0 0 1.7848 -2.2988 -5.4140 H 0 0 0.6467 -3.0484 -6.5495 H 0 0 3.1479 -1.8098 -7.2083 H 0 0 2.0112 -2.2426 -8.5241 H 0 0 3.5050 -0.4665 -9.3423 H 0 0 1.8821 0.2527 -9.0890 H 0 0 4.4280 1.7572 -9.0367 H 0 0 2.7906 2.4105 -8.7110 H 0 0 5.0368 2.3104 -6.6257 H 0 0 4.6784 3.7498 -7.6311 H 0 0 4.4125 3.3605 -4.6186 H 0 0 4.1784 4.8778 -5.5428 H 0 0 2.8381 5.0104 -3.4941 H 0 0 1.7240 4.8104 -4.8832 H 0 0 1.2141 4.0038 -2.0063 H 0 0 0.1087 3.9310 -3.4160 H 0 0 -0.6272 2.2167 -1.8594 H 0 0 0.1843 1.3857 -3.2229 H 0 0 -0.1644 0.1478 -0.7336 H 0 0 0.9417 -0.4764 -1.9825 H 0 0 1.6578 -1.4547 0.1010 H 0 0 2.8611 -0.2222 -0.3360 H 0 0 0.6424 0.1420 1.5541 H 0 0 2.2008 -0.1250 1.9564 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 54 > 6.18558 > 77.42699 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.9445 -8.6500 9.3313 N 0 0 -2.4884 -7.3724 9.0898 C 0 0 -0.9980 -7.2421 9.3089 C 0 0 -0.6155 -5.9029 9.0457 O 0 0 0.7784 -5.7081 9.2183 C 0 0 1.1054 -4.2622 8.9120 C 0 0 2.4703 -4.0189 8.9765 N 0 0 0.2469 -3.4276 8.6386 O 0 0 -3.2088 -6.4439 8.7360 O 0 0 3.0551 -2.7181 8.6931 C 0 0 3.4299 -2.5831 7.2228 C 0 0 2.2358 -2.5640 6.4437 O 0 0 2.4998 -2.3862 5.0526 C 0 0 1.1848 -2.5317 4.3033 C 0 0 0.3400 -1.4339 4.6504 O 0 0 -0.9546 -1.5629 4.0730 C 0 0 -1.7940 -0.3654 4.4841 C 0 0 -3.1044 -0.5250 3.9518 O 0 0 -3.9464 0.5820 4.2748 C 0 0 -5.3298 0.3170 3.7023 C 0 0 -5.2414 0.3476 2.2778 O 0 0 -6.5130 0.1397 1.6616 C 0 0 -6.3184 0.1447 0.1538 C 0 0 -5.9531 1.4650 -0.2489 O 0 0 -5.6948 1.5397 -1.6512 C 0 0 -5.2528 2.9562 -1.9833 C 0 0 -3.9807 3.1817 -1.3746 O 0 0 -3.4631 4.4758 -1.6841 C 0 0 -2.1509 4.6569 -0.9375 C 0 0 -1.1873 3.7580 -1.4880 O 0 0 0.0672 3.8483 -0.8112 C 0 0 1.0210 2.8383 -1.4292 C 0 0 1.3570 3.2777 -2.7458 O 0 0 2.2378 2.3674 -3.3954 C 0 0 2.5695 2.9110 -4.7744 C 0 0 3.4414 1.9953 -5.4283 O 0 0 3.8028 2.4492 -6.7278 C 0 0 4.7053 1.4121 -7.3740 C 0 0 5.0616 1.8686 -8.6739 O 0 0 5.8936 0.9304 -9.3569 C 0 0 6.2192 1.4920 -10.7317 C 0 0 5.0216 1.5006 -11.5098 O 0 0 5.2418 2.0339 -12.8151 C 0 0 3.9159 2.0160 -13.5632 C 0 0 4.0712 2.5657 -14.9017 N 0 0 -3.9258 -8.8827 9.2230 H 0 0 -2.3266 -9.4006 9.6234 H 0 0 -0.7666 -7.5028 10.3476 H 0 0 -0.4787 -7.9245 8.6268 H 0 0 1.0649 -5.9236 10.2535 H 0 0 1.3367 -6.3541 8.5315 H 0 0 3.1009 -4.7799 9.2115 H 0 0 2.3363 -1.9425 8.9782 H 0 0 3.9467 -2.6251 9.3207 H 0 0 3.9757 -1.6454 7.0701 H 0 0 4.0611 -3.4218 6.9071 H 0 0 2.9259 -1.3890 4.8969 H 0 0 3.2070 -3.1495 4.7106 H 0 0 1.3644 -2.5197 3.2231 H 0 0 0.6938 -3.4701 4.5856 H 0 0 -0.8793 -1.6121 2.9801 H 0 0 -1.4311 -2.4885 4.4179 H 0 0 -1.8376 -0.2947 5.5775 H 0 0 -1.3392 0.5580 4.1059 H 0 0 -4.0090 0.6867 5.3634 H 0 0 -3.5216 1.4934 3.8393 H 0 0 -5.6906 -0.6687 4.0172 H 0 0 -6.0266 1.0914 4.0409 H 0 0 -6.9186 -0.8264 1.9808 H 0 0 -7.1924 0.9448 1.9629 H 0 0 -5.5209 -0.5527 -0.1267 H 0 0 -7.2508 -0.1398 -0.3453 H 0 0 -4.9038 0.8271 -1.9111 H 0 0 -6.6094 1.2934 -2.2010 H 0 0 -5.1643 3.0734 -3.0688 H 0 0 -5.9711 3.6836 -1.5892 H 0 0 -3.3017 4.5462 -2.7655 H 0 0 -4.1792 5.2411 -1.3658 H 0 0 -1.7940 5.6857 -1.0549 H 0 0 -2.2864 4.4319 0.1265 H 0 0 0.4612 4.8650 -0.9198 H 0 0 -0.0768 3.6183 0.2501 H 0 0 1.9339 2.7739 -0.8274 H 0 0 0.5465 1.8522 -1.4882 H 0 0 3.1571 2.2455 -2.8100 H 0 0 1.7643 1.3824 -3.4844 H 0 0 1.6498 3.0395 -5.3577 H 0 0 3.0494 3.8929 -4.6846 H 0 0 2.9057 2.5977 -7.3408 H 0 0 4.3250 3.4111 -6.6600 H 0 0 5.6051 1.2641 -6.7652 H 0 0 4.1826 0.4503 -7.4395 H 0 0 6.8168 0.7830 -8.7864 H 0 0 5.3599 -0.0222 -9.4506 H 0 0 6.5993 2.5160 -10.6444 H 0 0 6.9661 0.8606 -11.2247 H 0 0 5.6193 3.0600 -12.7307 H 0 0 5.9865 1.4214 -13.3374 H 0 0 3.5323 0.9908 -13.6198 H 0 0 3.1691 2.5963 -13.0095 H 0 0 4.7401 2.0055 -15.4285 H 0 0 3.1853 2.4971 -15.4010 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 55 > 6.20233999999999 > 77.44375 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.5550 -6.3956 2.4465 N 0 0 2.2125 -5.3109 2.9849 C 0 0 1.4927 -4.7396 4.1857 C 0 0 2.2212 -3.6220 4.6658 O 0 0 1.6098 -3.0473 5.8087 C 0 0 2.4210 -1.8464 6.2474 C 0 0 1.8794 -1.2480 7.3752 N 0 0 3.4290 -1.4671 5.6574 O 0 0 3.2644 -4.8589 2.5422 O 0 0 2.4562 -0.0688 7.9985 C 0 0 1.9592 1.2111 7.3405 C 0 0 0.5682 1.3615 7.6237 O 0 0 0.0346 2.5456 7.0409 C 0 0 -1.4490 2.6172 7.3599 C 0 0 -1.9859 3.8015 6.7803 O 0 0 -3.3893 3.9161 7.0187 C 0 0 -3.8860 5.2031 6.3797 C 0 0 -3.8075 5.0648 4.9602 O 0 0 -4.3076 6.2217 4.2885 C 0 0 -4.1602 6.0136 2.7895 C 0 0 -5.0499 4.9721 2.3855 O 0 0 -5.0121 4.7626 0.9778 C 0 0 -5.9298 3.6020 0.6325 C 0 0 -5.9331 3.4264 -0.7803 O 0 0 -6.7412 2.3164 -1.1737 C 0 0 -6.7685 2.2538 -2.6926 C 0 0 -5.4710 1.8808 -3.1595 O 0 0 -5.4220 1.8284 -4.5862 C 0 0 -4.0168 1.4330 -5.0112 C 0 0 -3.8032 0.0647 -4.6615 O 0 0 -2.5191 -0.3891 -5.0766 C 0 0 -2.3612 -1.8461 -4.6763 C 0 0 -1.0889 -2.3043 -5.1214 O 0 0 -0.8631 -3.6696 -4.7690 C 0 0 0.4990 -4.0849 -5.3024 C 0 0 1.5059 -3.3920 -4.5637 O 0 0 2.8141 -3.7220 -5.0180 C 0 0 3.8267 -2.9460 -4.1930 C 0 0 5.1346 -3.2725 -4.6506 O 0 0 6.1418 -2.5749 -3.9166 C 0 0 7.5026 -2.9757 -4.4638 C 0 0 7.6414 -2.4302 -5.7766 O 0 0 8.9025 -2.7624 -6.3571 C 0 0 8.9637 -2.1414 -7.7459 C 0 0 10.2355 -2.4390 -8.3879 N 0 0 1.9252 -6.8796 1.6354 H 0 0 0.6846 -6.7486 2.8313 H 0 0 0.4858 -4.4310 3.8831 H 0 0 1.4303 -5.5115 4.9609 H 0 0 0.5931 -2.7172 5.5672 H 0 0 1.5821 -3.7761 6.6265 H 0 0 1.0335 -1.6332 7.7851 H 0 0 2.1693 -0.0990 9.0546 H 0 0 3.5466 -0.1314 7.9223 H 0 0 2.5026 2.0677 7.7549 H 0 0 2.1143 1.1793 6.2560 H 0 0 0.5486 3.4279 7.4404 H 0 0 0.1832 2.5340 5.9544 H 0 0 -1.9600 1.7335 6.9593 H 0 0 -1.5993 2.6272 8.4461 H 0 0 -3.8998 3.0514 6.5796 H 0 0 -3.5716 3.9437 8.0984 H 0 0 -4.9269 5.3819 6.6702 H 0 0 -3.2641 6.0497 6.6913 H 0 0 -5.3623 6.3601 4.5516 H 0 0 -3.7310 7.0997 4.5992 H 0 0 -4.4172 6.9379 2.2608 H 0 0 -3.1333 5.7206 2.5440 H 0 0 -5.3385 5.6692 0.4545 H 0 0 -3.9889 4.5382 0.6532 H 0 0 -5.5800 2.6887 1.1287 H 0 0 -6.9464 3.8081 0.9880 H 0 0 -6.3114 1.3977 -0.7592 H 0 0 -7.7589 2.4539 -0.7924 H 0 0 -7.4977 1.5049 -3.0198 H 0 0 -7.0329 3.2329 -3.1080 H 0 0 -6.1508 1.0926 -4.9444 H 0 0 -5.6653 2.8168 -4.9910 H 0 0 -3.9139 1.5492 -6.0955 H 0 0 -3.2725 2.0539 -4.5001 H 0 0 -2.4157 -0.2868 -6.1635 H 0 0 -1.7340 0.2157 -4.6072 H 0 0 -2.4411 -1.9465 -3.5873 H 0 0 -3.1585 -2.4482 -5.1282 H 0 0 -0.8929 -3.7681 -3.6780 H 0 0 -1.6431 -4.2936 -5.2184 H 0 0 0.6352 -5.1640 -5.1736 H 0 0 0.5878 -3.8248 -6.3633 H 0 0 2.9906 -4.7991 -4.9125 H 0 0 2.9218 -3.4671 -6.0791 H 0 0 3.6476 -1.8691 -4.2964 H 0 0 3.7218 -3.2030 -3.1322 H 0 0 5.9873 -1.4959 -4.0301 H 0 0 6.0721 -2.8493 -2.8584 H 0 0 8.2935 -2.5747 -3.8209 H 0 0 7.5865 -4.0670 -4.5172 H 0 0 9.7086 -2.3693 -5.7260 H 0 0 8.9979 -3.8531 -6.4197 H 0 0 8.1361 -2.5155 -8.3595 H 0 0 8.8306 -1.0561 -7.6738 H 0 0 10.3438 -3.4476 -8.4866 H 0 0 10.2352 -2.0579 -9.3331 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 56 > 6.23132 > 77.47273 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.0478 -4.7702 7.2309 N 0 0 0.7544 -3.7689 6.7285 C 0 0 1.1585 -4.0206 5.2934 C 0 0 1.9729 -2.9456 4.8568 O 0 0 2.3872 -3.1124 3.5093 C 0 0 3.2386 -1.9080 3.1923 C 0 0 2.4928 -0.8259 2.7554 N 0 0 4.4584 -1.9208 3.3430 O 0 0 1.1024 -2.7828 7.3718 O 0 0 3.0870 0.4609 2.4343 C 0 0 3.2704 1.3155 3.6811 C 0 0 1.9825 1.6914 4.1683 O 0 0 2.0734 2.5085 5.3356 C 0 0 0.6640 2.8579 5.7864 C 0 0 0.0827 3.7247 4.8119 O 0 0 -1.2500 4.1001 5.1612 C 0 0 -1.7950 5.0004 4.0638 C 0 0 -1.9981 4.2110 2.8906 O 0 0 -2.4735 4.9995 1.7988 C 0 0 -2.7166 4.0818 0.6106 C 0 0 -3.8414 3.2534 0.9064 O 0 0 -4.1555 2.3793 -0.1722 C 0 0 -5.3628 1.5448 0.2201 C 0 0 -5.7066 0.6921 -0.8668 O 0 0 -6.8499 -0.1090 -0.5651 C 0 0 -7.1698 -0.9715 -1.7751 C 0 0 -6.1403 -1.9510 -1.9211 O 0 0 -6.3923 -2.8154 -3.0296 C 0 0 -5.2586 -3.8230 -3.1282 C 0 0 -4.0750 -3.1355 -3.5353 O 0 0 -2.9811 -4.0344 -3.7235 C 0 0 -1.7665 -3.2290 -4.1561 C 0 0 -1.2953 -2.4798 -3.0349 O 0 0 -0.1815 -1.6639 -3.3806 C 0 0 0.3518 -1.0005 -2.1222 C 0 0 1.4581 -0.1800 -2.4809 O 0 0 2.1003 0.3803 -1.3357 C 0 0 3.2434 1.2625 -1.8121 C 0 0 4.2273 0.4296 -2.4267 O 0 0 5.3302 1.1871 -2.9260 C 0 0 6.2921 0.2325 -3.6154 C 0 0 5.6729 -0.2434 -4.8117 O 0 0 6.5151 -1.1525 -5.5198 C 0 0 5.7778 -1.6023 -6.7740 C 0 0 6.5926 -2.5275 -7.5479 N 0 0 -0.3949 -4.7319 8.1834 H 0 0 -0.3222 -5.5746 6.6759 H 0 0 1.7160 -4.9624 5.2406 H 0 0 0.2554 -4.0845 4.6760 H 0 0 2.9917 -4.0191 3.3981 H 0 0 1.5221 -3.1645 2.8393 H 0 0 1.4833 -0.9111 2.6826 H 0 0 4.0531 0.2878 1.9496 H 0 0 2.4126 0.9514 1.7258 H 0 0 3.8129 0.7656 4.4584 H 0 0 3.8333 2.2193 3.4226 H 0 0 2.5906 1.9547 6.1265 H 0 0 2.6335 3.4189 5.0940 H 0 0 0.0550 1.9509 5.8705 H 0 0 0.6987 3.3713 6.7533 H 0 0 -1.8660 3.1989 5.2577 H 0 0 -1.2339 4.6414 6.1131 H 0 0 -2.7521 5.4310 4.3773 H 0 0 -1.0832 5.8033 3.8403 H 0 0 -3.4045 5.4982 2.0912 H 0 0 -1.7176 5.7491 1.5410 H 0 0 -2.9322 4.6799 -0.2815 H 0 0 -1.8414 3.4478 0.4295 H 0 0 -4.3777 2.9582 -1.0765 H 0 0 -3.3025 1.7266 -0.3923 H 0 0 -5.1319 0.9476 1.1105 H 0 0 -6.2063 2.2008 0.4669 H 0 0 -6.6287 -0.7375 0.3049 H 0 0 -7.7006 0.5444 -0.3425 H 0 0 -8.1300 -1.4766 -1.6253 H 0 0 -7.2122 -0.3574 -2.6815 H 0 0 -7.3403 -3.3399 -2.8687 H 0 0 -6.4514 -2.2175 -3.9459 H 0 0 -5.0801 -4.2974 -2.1567 H 0 0 -5.5093 -4.5867 -3.8723 H 0 0 -2.7791 -4.5599 -2.7834 H 0 0 -3.2411 -4.7574 -4.5041 H 0 0 -0.9735 -3.9068 -4.4904 H 0 0 -2.0314 -2.5407 -4.9667 H 0 0 0.6077 -2.2701 -3.8419 H 0 0 -0.4870 -0.9028 -4.1084 H 0 0 -0.4298 -0.3918 -1.6521 H 0 0 0.6605 -1.7667 -1.4005 H 0 0 1.3787 0.9771 -0.7677 H 0 0 2.4840 -0.4324 -0.7089 H 0 0 2.8793 1.9903 -2.5460 H 0 0 3.6909 1.7870 -0.9612 H 0 0 4.9631 1.9360 -3.6369 H 0 0 5.8319 1.6851 -2.0895 H 0 0 7.2178 0.7582 -3.8724 H 0 0 6.5179 -0.6193 -2.9642 H 0 0 7.4517 -0.6484 -5.7865 H 0 0 6.7424 -2.0127 -4.8788 H 0 0 4.8288 -2.0767 -6.4996 H 0 0 5.5229 -0.7314 -7.3881 H 0 0 6.8011 -3.3537 -6.9889 H 0 0 6.0607 -2.8547 -8.3532 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 57 > 6.23511999999999 > 77.47653 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.7977 -6.4619 8.6590 N 0 0 -2.5276 -6.2474 9.1475 C 0 0 -1.4636 -6.4329 8.0893 C 0 0 -0.1953 -6.1867 8.6731 O 0 0 0.8568 -6.3404 7.7348 C 0 0 2.1717 -6.0573 8.4297 C 0 0 3.2480 -6.1875 7.5650 N 0 0 2.2486 -5.7484 9.6161 O 0 0 -2.2854 -5.9403 10.3111 O 0 0 4.6223 -5.9551 7.9767 C 0 0 4.9855 -4.4782 7.9027 C 0 0 5.0144 -4.0819 6.5316 O 0 0 5.3274 -2.6962 6.3875 C 0 0 5.3294 -2.3544 4.9062 C 0 0 3.9903 -2.4508 4.4196 O 0 0 3.9015 -2.0987 3.0434 C 0 0 2.4547 -2.2343 2.6013 C 0 0 2.3519 -1.8270 1.2414 O 0 0 1.0148 -1.9230 0.7627 C 0 0 0.9622 -1.3676 -0.6502 C 0 0 -0.3831 -1.4234 -1.1123 O 0 0 -0.5315 -0.7932 -2.3850 C 0 0 -1.9938 -0.8646 -2.7950 C 0 0 -2.7574 -0.0808 -1.8774 O 0 0 -4.1235 0.0268 -2.2779 C 0 0 -4.8962 0.7320 -1.1741 C 0 0 -4.4197 2.0738 -1.0654 O 0 0 -5.1237 2.8036 -0.0591 C 0 0 -4.4760 4.1710 0.0889 C 0 0 -4.7273 4.9274 -1.0958 O 0 0 -4.1287 6.2226 -1.0292 C 0 0 -4.4162 6.9565 -2.3290 C 0 0 -3.7037 6.3042 -3.3804 O 0 0 -3.8686 6.9751 -4.6300 C 0 0 -3.1367 6.1808 -5.7000 C 0 0 -1.7337 6.2616 -5.4457 O 0 0 -0.9815 5.5255 -6.4042 C 0 0 0.4926 5.6256 -6.0505 C 0 0 1.2416 4.8853 -7.0081 O 0 0 2.6400 4.9067 -6.7194 C 0 0 3.3634 4.1011 -7.7868 C 0 0 3.0131 2.7252 -7.6295 O 0 0 3.6589 1.9008 -8.5995 C 0 0 3.2116 0.4631 -8.3733 C 0 0 3.8346 -0.4283 -9.3406 N 0 0 -4.6096 -6.3705 9.2604 H 0 0 -3.9717 -6.7161 7.6918 H 0 0 -1.5129 -7.4606 7.7124 H 0 0 -1.6474 -5.7259 7.2726 H 0 0 0.8715 -7.3660 7.3495 H 0 0 0.7320 -5.6311 6.9088 H 0 0 3.0803 -6.4404 6.5955 H 0 0 4.7454 -6.3210 9.0014 H 0 0 5.2563 -6.5453 7.3073 H 0 0 4.2573 -3.8683 8.4498 H 0 0 5.9793 -4.3253 8.3379 H 0 0 4.5731 -2.1005 6.9139 H 0 0 6.3167 -2.5019 6.8157 H 0 0 5.6958 -1.3321 4.7630 H 0 0 5.9629 -3.0557 4.3518 H 0 0 4.2445 -1.0677 2.8950 H 0 0 4.5408 -2.7550 2.4409 H 0 0 2.1239 -3.2739 2.7116 H 0 0 1.8114 -1.6092 3.2323 H 0 0 0.6864 -2.9690 0.7709 H 0 0 0.3367 -1.3540 1.4103 H 0 0 1.3253 -0.3327 -0.6548 H 0 0 1.6106 -1.9531 -1.3126 H 0 0 -0.2148 0.2531 -2.3061 H 0 0 0.0905 -1.3117 -3.1225 H 0 0 -2.1132 -0.4681 -3.8091 H 0 0 -2.3521 -1.8994 -2.7583 H 0 0 -4.1738 0.6029 -3.2085 H 0 0 -4.5408 -0.9730 -2.4396 H 0 0 -5.9644 0.7424 -1.4162 H 0 0 -4.7399 0.2196 -0.2181 H 0 0 -6.1719 2.9046 -0.3615 H 0 0 -5.0639 2.2648 0.8929 H 0 0 -4.9068 4.6947 0.9491 H 0 0 -3.3939 4.0647 0.2253 H 0 0 -4.5575 6.7761 -0.1870 H 0 0 -3.0476 6.1127 -0.8871 H 0 0 -5.4881 6.9305 -2.5547 H 0 0 -4.0794 7.9958 -2.2500 H 0 0 -4.9345 7.0331 -4.8751 H 0 0 -3.4512 7.9850 -4.5506 H 0 0 -3.4471 5.1302 -5.6709 H 0 0 -3.3504 6.6023 -6.6881 H 0 0 -1.2940 4.4743 -6.4055 H 0 0 -1.1552 5.9276 -7.4094 H 0 0 0.8096 6.6753 -6.0530 H 0 0 0.6632 5.2262 -5.0435 H 0 0 2.9961 5.9424 -6.7303 H 0 0 2.8092 4.4671 -5.7300 H 0 0 3.0629 4.4364 -8.7858 H 0 0 4.4464 4.2148 -7.6686 H 0 0 3.3798 2.2342 -9.6062 H 0 0 4.7458 1.9878 -8.4834 H 0 0 3.4653 0.1484 -7.3545 H 0 0 2.1211 0.3957 -8.4564 H 0 0 4.8479 -0.3934 -9.2371 H 0 0 3.5606 -1.3894 -9.1408 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 58 > 6.25427999999999 > 77.49569 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.8114 -7.2639 8.5301 N 0 0 -0.7926 -5.8948 8.3736 C 0 0 0.1333 -5.4556 7.2617 C 0 0 0.0826 -4.0429 7.1542 O 0 0 0.9552 -3.5640 6.1428 C 0 0 0.7775 -2.0660 6.1144 C 0 0 1.7176 -1.3977 6.8817 N 0 0 -0.1320 -1.5379 5.4783 O 0 0 -1.4506 -5.1180 9.0595 O 0 0 1.7676 0.0523 6.9927 C 0 0 2.6627 0.6574 5.9188 C 0 0 2.0100 0.5337 4.6575 O 0 0 2.8405 0.9546 3.5755 C 0 0 2.0733 0.7157 2.2862 C 0 0 1.0455 1.7005 2.1768 O 0 0 0.0953 1.3566 1.1750 C 0 0 -0.7600 2.5730 0.8696 C 0 0 -1.7748 2.1879 -0.0500 O 0 0 -2.4169 3.3162 -0.6412 C 0 0 -3.5529 2.8204 -1.5213 C 0 0 -3.0106 1.9589 -2.5211 O 0 0 -3.9885 1.5727 -3.4872 C 0 0 -3.4539 0.3640 -4.2393 C 0 0 -3.5367 -0.7638 -3.3654 O 0 0 -2.9605 -1.9353 -3.9419 C 0 0 -3.2123 -3.1052 -3.0021 C 0 0 -2.4890 -2.8800 -1.7923 O 0 0 -2.6615 -3.9486 -0.8590 C 0 0 -1.9108 -3.5896 0.4140 C 0 0 -0.5140 -3.5950 0.1229 O 0 0 0.2635 -3.0889 1.2076 C 0 0 1.7096 -2.9905 0.7483 C 0 0 1.7583 -2.0674 -0.3388 O 0 0 3.0928 -1.7595 -0.7359 C 0 0 3.0255 -1.0039 -2.0537 C 0 0 2.3091 0.2140 -1.8487 O 0 0 2.1384 0.9361 -3.0631 C 0 0 1.2264 2.1233 -2.8046 C 0 0 1.0645 2.8403 -4.0234 O 0 0 0.1651 3.9392 -3.8791 C 0 0 0.0770 4.6658 -5.2116 C 0 0 1.3283 5.3083 -5.4597 O 0 0 1.3289 6.0031 -6.7063 C 0 0 2.6858 6.6671 -6.9083 C 0 0 3.7266 5.6664 -7.1231 N 0 0 -1.3883 -7.7003 9.2416 H 0 0 -0.2584 -7.8836 7.9465 H 0 0 1.1520 -5.7801 7.5024 H 0 0 -0.1940 -5.9161 6.3229 H 0 0 1.9926 -3.8351 6.3666 H 0 0 0.6776 -3.9712 5.1643 H 0 0 2.4220 -1.9300 7.3839 H 0 0 0.7481 0.4450 6.9145 H 0 0 2.1638 0.2801 7.9871 H 0 0 2.8240 1.7202 6.1290 H 0 0 3.6313 0.1448 5.8936 H 0 0 3.0836 2.0157 3.6980 H 0 0 3.7592 0.3584 3.5732 H 0 0 2.7416 0.8175 1.4252 H 0 0 1.6279 -0.2849 2.2940 H 0 0 0.5982 1.0227 0.2596 H 0 0 -0.5294 0.5292 1.5314 H 0 0 -1.2211 2.9616 1.7848 H 0 0 -0.1302 3.3664 0.4487 H 0 0 -2.8086 3.9758 0.1407 H 0 0 -1.6831 3.8605 -1.2454 H 0 0 -4.2706 2.2494 -0.9220 H 0 0 -4.0598 3.6697 -1.9921 H 0 0 -4.9320 1.3214 -2.9888 H 0 0 -4.1453 2.4110 -4.1735 H 0 0 -4.0683 0.1716 -5.1251 H 0 0 -2.4107 0.5225 -4.5356 H 0 0 -3.4245 -2.1342 -4.9139 H 0 0 -1.8848 -1.7730 -4.0715 H 0 0 -4.2806 -3.1820 -2.7704 H 0 0 -2.8673 -4.0357 -3.4656 H 0 0 -3.7272 -4.0738 -0.6393 H 0 0 -2.2612 -4.8708 -1.2946 H 0 0 -2.2114 -2.5922 0.7555 H 0 0 -2.1157 -4.3257 1.1981 H 0 0 -0.1057 -2.0950 1.4845 H 0 0 0.1791 -3.7643 2.0653 H 0 0 2.3424 -2.6387 1.5701 H 0 0 2.0677 -3.9644 0.3970 H 0 0 3.5553 -1.1416 0.0409 H 0 0 3.6706 -2.6810 -0.8661 H 0 0 4.0353 -0.7786 -2.4127 H 0 0 2.4969 -1.6090 -2.7994 H 0 0 3.1119 1.2771 -3.4342 H 0 0 1.6938 0.2934 -3.8327 H 0 0 0.2539 1.7739 -2.4373 H 0 0 1.6608 2.7746 -2.0368 H 0 0 -0.8233 3.5601 -3.6009 H 0 0 0.5383 4.6123 -3.0990 H 0 0 -0.1293 3.9554 -6.0200 H 0 0 -0.7150 5.4212 -5.1716 H 0 0 1.1065 5.3080 -7.5248 H 0 0 0.5510 6.7751 -6.6834 H 0 0 2.6458 7.3339 -7.7757 H 0 0 2.9498 7.2611 -6.0271 H 0 0 3.5078 5.1163 -7.9526 H 0 0 4.6110 6.1349 -7.3152 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 59 > 6.29863999999999 > 77.54005 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.7856 -9.3281 9.0758 N 0 0 -1.1588 -8.1021 9.1238 C 0 0 -1.1018 -7.5389 10.5256 C 0 0 -0.4510 -6.2799 10.4844 O 0 0 -0.3392 -5.7062 11.7769 C 0 0 0.3686 -4.3835 11.6092 C 0 0 1.7248 -4.5343 11.3696 N 0 0 -0.2299 -3.3138 11.6924 O 0 0 -0.6968 -7.5302 8.1407 O 0 0 2.6324 -3.4125 11.1986 C 0 0 2.7589 -3.0025 9.7373 C 0 0 1.5573 -2.3506 9.3293 O 0 0 1.6533 -1.8415 8.0036 C 0 0 0.3299 -1.1915 7.6371 C 0 0 0.4452 -0.6126 6.3413 O 0 0 -0.7796 -0.0082 5.9237 C 0 0 -0.5556 0.6705 4.5817 C 0 0 -0.3325 -0.3337 3.5913 O 0 0 -0.1605 0.2351 2.2974 C 0 0 0.0962 -0.8831 1.3020 C 0 0 0.2240 -0.3149 0.0034 O 0 0 0.4912 -1.3091 -0.9863 C 0 0 0.5438 -0.6295 -2.3453 C 0 0 -0.7755 -0.1969 -2.6810 O 0 0 -0.8116 0.4534 -3.9463 C 0 0 -2.2429 0.8703 -4.2397 C 0 0 -2.2731 1.5432 -5.4930 O 0 0 -3.5961 1.9495 -5.8486 C 0 0 -3.5200 2.6997 -7.1686 C 0 0 -2.8621 3.9452 -6.9349 O 0 0 -2.5233 4.6080 -8.1525 C 0 0 -1.8588 5.9333 -7.8131 C 0 0 -0.6619 5.6616 -7.0848 O 0 0 0.1203 6.8373 -6.8746 C 0 0 1.2224 6.5019 -5.8819 C 0 0 2.0703 5.5111 -6.4615 O 0 0 3.0866 5.0825 -5.5543 C 0 0 3.8141 3.9027 -6.1788 C 0 0 2.8988 2.8085 -6.2471 O 0 0 3.5017 1.6368 -6.7955 C 0 0 2.4283 0.5664 -6.9146 C 0 0 1.5219 0.9570 -7.9475 O 0 0 0.4457 0.0312 -8.0887 C 0 0 -0.4437 0.5091 -9.2278 C 0 0 -1.5894 -0.3736 -9.3901 N 0 0 -1.8938 -9.8246 8.1977 H 0 0 -2.1597 -9.7790 9.9046 H 0 0 -2.1231 -7.4225 10.9048 H 0 0 -0.5427 -8.2332 11.1628 H 0 0 -1.3313 -5.5312 12.2071 H 0 0 0.2392 -6.3560 12.4430 H 0 0 2.1145 -5.4702 11.3039 H 0 0 2.2713 -2.5748 11.8047 H 0 0 3.6049 -3.7361 11.5824 H 0 0 3.5974 -2.3044 9.6334 H 0 0 2.9387 -3.8756 9.0994 H 0 0 2.4631 -1.1048 7.9411 H 0 0 1.8810 -2.6515 7.3004 H 0 0 -0.4704 -1.9412 7.6493 H 0 0 0.0758 -0.4187 8.3725 H 0 0 -1.5479 -0.7846 5.8368 H 0 0 -1.0894 0.7370 6.6645 H 0 0 -1.4418 1.2553 4.3119 H 0 0 0.3203 1.3274 4.6281 H 0 0 -1.0585 0.7949 2.0095 H 0 0 0.6840 0.9349 2.2995 H 0 0 1.0114 -1.4232 1.5725 H 0 0 -0.7341 -1.5992 1.3204 H 0 0 1.4542 -1.7830 -0.7682 H 0 0 -0.3048 -2.0620 -0.9679 H 0 0 1.2106 0.2396 -2.3135 H 0 0 0.8953 -1.3386 -3.1025 H 0 0 -0.1573 1.3335 -3.9389 H 0 0 -0.4522 -0.2255 -4.7280 H 0 0 -2.8923 -0.0128 -4.2675 H 0 0 -2.6104 1.5325 -3.4468 H 0 0 -4.2275 1.0615 -5.9585 H 0 0 -3.9994 2.5976 -5.0625 H 0 0 -2.9555 2.1141 -7.9019 H 0 0 -4.5262 2.8978 -7.5519 H 0 0 -1.8294 3.9767 -8.7189 H 0 0 -3.4291 4.7813 -8.7431 H 0 0 -1.6217 6.4773 -8.7338 H 0 0 -2.5196 6.5409 -7.1852 H 0 0 0.5471 7.1485 -7.8341 H 0 0 -0.5079 7.6394 -6.4722 H 0 0 1.8107 7.3966 -5.6527 H 0 0 0.7825 6.1042 -4.9600 H 0 0 3.7827 5.9094 -5.3792 H 0 0 2.6270 4.7789 -4.6066 H 0 0 4.1502 4.1525 -7.1913 H 0 0 4.6734 3.6222 -5.5607 H 0 0 3.9194 1.8699 -7.7815 H 0 0 4.2985 1.2968 -6.1258 H 0 0 2.8845 -0.3929 -7.1810 H 0 0 1.8810 0.4676 -5.9704 H 0 0 0.8452 -0.9662 -8.3072 H 0 0 -0.1212 -0.0088 -7.1520 H 0 0 -0.7814 1.5334 -9.0346 H 0 0 0.1327 0.5442 -10.1591 H 0 0 -2.1424 -0.3797 -8.5338 H 0 0 -2.1987 -0.0064 -10.1198 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 60 > 6.33812 > 77.57953 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.0899 -5.5916 5.1366 N 0 0 -2.3880 -5.0578 6.3713 C 0 0 -1.1995 -5.0698 7.3060 C 0 0 -1.5997 -4.5327 8.5555 O 0 0 -0.5296 -4.5075 9.4856 C 0 0 -1.0353 -3.9341 10.7924 C 0 0 -0.0254 -3.8516 11.7399 N 0 0 -2.2017 -3.5902 10.9642 O 0 0 -3.4930 -4.6212 6.6799 O 0 0 -0.2315 -3.3156 13.0756 C 0 0 0.0444 -1.8185 13.1218 C 0 0 -0.9977 -1.1351 12.4279 O 0 0 -0.7842 0.2757 12.3969 C 0 0 -1.9225 0.9113 11.6147 C 0 0 -1.7927 0.5326 10.2434 O 0 0 -2.8350 1.0801 9.4440 C 0 0 -2.6185 0.6548 8.0017 C 0 0 -3.6548 1.2148 7.2029 O 0 0 -3.5006 0.8844 5.8271 C 0 0 -4.6351 1.5244 5.0450 C 0 0 -4.4681 1.2194 3.6650 O 0 0 -5.5020 1.7971 2.8665 C 0 0 -5.2302 1.4562 1.4101 C 0 0 -4.0648 2.1680 0.9923 O 0 0 -3.7276 1.8829 -0.3607 C 0 0 -2.4817 2.6714 -0.7269 C 0 0 -2.1319 2.3736 -2.0741 O 0 0 -0.9639 3.0767 -2.4834 C 0 0 -0.6420 2.6918 -3.9170 C 0 0 0.5308 3.3880 -4.3246 O 0 0 0.9019 3.0581 -5.6586 C 0 0 2.1602 3.8283 -6.0210 C 0 0 2.5390 3.4803 -7.3482 O 0 0 3.7273 4.1587 -7.7567 C 0 0 4.0735 3.7108 -9.1678 C 0 0 4.4785 2.3422 -9.1183 O 0 0 4.8124 1.8418 -10.4083 C 0 0 5.2253 0.3861 -10.2719 C 0 0 5.5596 -0.1173 -11.5608 O 0 0 5.9618 -1.4866 -11.5057 C 0 0 6.3041 -1.9458 -12.9143 C 0 0 5.0974 -2.0080 -13.6760 O 0 0 5.3391 -2.4362 -15.0161 C 0 0 4.0051 -2.4765 -15.7489 C 0 0 4.1878 -2.9002 -17.1293 N 0 0 -2.7947 -5.6478 4.4090 H 0 0 -1.1668 -5.9454 4.9064 H 0 0 -0.8560 -6.1027 7.4321 H 0 0 -0.4003 -4.4594 6.8708 H 0 0 -0.1601 -5.5235 9.6640 H 0 0 0.2812 -3.8740 9.1090 H 0 0 0.9110 -4.1603 11.4950 H 0 0 -1.2604 -3.5290 13.3843 H 0 0 0.4580 -3.8469 13.7389 H 0 0 0.0560 -1.4818 14.1644 H 0 0 1.0119 -1.5898 12.6600 H 0 0 -0.7726 0.6621 13.4214 H 0 0 0.1753 0.4850 11.9107 H 0 0 -2.8889 0.5614 11.9948 H 0 0 -1.8656 2.0021 11.6951 H 0 0 -3.8099 0.7238 9.7978 H 0 0 -2.8321 2.1745 9.5159 H 0 0 -1.6393 1.0035 7.6520 H 0 0 -2.6317 -0.4391 7.9257 H 0 0 -2.5360 1.2510 5.4557 H 0 0 -3.5195 -0.2040 5.6944 H 0 0 -5.5991 1.1438 5.4031 H 0 0 -4.6268 2.6106 5.1956 H 0 0 -6.4683 1.3819 3.1726 H 0 0 -5.5036 2.8837 3.0094 H 0 0 -5.0562 0.3803 1.2961 H 0 0 -6.0806 1.7616 0.7911 H 0 0 -3.5419 0.8095 -0.4862 H 0 0 -4.5558 2.1598 -1.0239 H 0 0 -2.6709 3.7455 -0.6136 H 0 0 -1.6581 2.4035 -0.0543 H 0 0 -1.1296 4.1584 -2.4129 H 0 0 -0.1206 2.8234 -1.8296 H 0 0 -0.4832 1.6090 -3.9866 H 0 0 -1.4819 2.9501 -4.5730 H 0 0 1.0854 1.9802 -5.7444 H 0 0 0.0918 3.3159 -6.3514 H 0 0 1.9744 4.9066 -5.9507 H 0 0 2.9660 3.5802 -5.3198 H 0 0 3.5494 5.2394 -7.7415 H 0 0 4.5410 3.9076 -7.0670 H 0 0 3.2001 3.8043 -9.8231 H 0 0 4.8969 4.3177 -9.5595 H 0 0 3.9511 1.9255 -11.0818 H 0 0 5.6337 2.4263 -10.8400 H 0 0 6.0863 0.3026 -9.5980 H 0 0 4.4036 -0.1973 -9.8395 H 0 0 6.8430 -1.5783 -10.8616 H 0 0 5.1407 -2.0865 -11.0973 H 0 0 6.9935 -1.2390 -13.3895 H 0 0 6.7603 -2.9410 -12.8790 H 0 0 6.0235 -1.7326 -15.5051 H 0 0 5.8000 -3.4311 -15.0026 H 0 0 3.3166 -3.1570 -15.2348 H 0 0 3.5378 -1.4857 -15.7247 H 0 0 4.5881 -3.8372 -17.1516 H 0 0 3.2792 -2.9672 -17.5861 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 61 > 6.34147 > 77.58288 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.2897 -9.3239 10.5238 N 0 0 0.2651 -8.7151 9.2881 C 0 0 1.3614 -7.6858 9.1310 C 0 0 1.2590 -7.1059 7.8413 O 0 0 2.2565 -6.1218 7.6256 C 0 0 2.0798 -5.5448 6.2371 C 0 0 3.0066 -4.5467 5.9756 N 0 0 1.2121 -5.9289 5.4575 O 0 0 -0.5538 -8.9772 8.4119 O 0 0 3.0477 -3.8235 4.7206 C 0 0 2.0594 -2.6677 4.7060 C 0 0 2.1929 -1.9747 3.4671 O 0 0 1.2709 -0.8947 3.3704 C 0 0 1.4848 -0.1805 2.0469 C 0 0 0.5414 0.8806 1.9539 O 0 0 0.6880 1.6209 0.7426 C 0 0 -0.3871 2.6951 0.7104 C 0 0 -1.6540 2.0561 0.5469 O 0 0 -2.7154 3.0007 0.4759 C 0 0 -4.0278 2.2517 0.3168 C 0 0 -5.0739 3.2053 0.1809 O 0 0 -6.3531 2.5869 0.0311 C 0 0 -7.3650 3.6828 -0.2646 C 0 0 -7.0702 4.2021 -1.5607 O 0 0 -7.8142 5.3828 -1.8583 C 0 0 -7.3545 5.8899 -3.2164 C 0 0 -5.9755 6.2416 -3.1056 O 0 0 -5.4262 6.6904 -4.3438 C 0 0 -3.9222 6.8218 -4.1607 C 0 0 -3.3811 5.5068 -4.0206 O 0 0 -1.9941 5.5284 -3.7058 C 0 0 -1.4958 4.0950 -3.6316 C 0 0 -0.1241 4.1047 -3.2532 O 0 0 0.4157 2.7889 -3.1975 C 0 0 1.8549 2.8736 -2.7196 C 0 0 2.3900 1.5568 -2.6532 O 0 0 3.7298 1.5537 -2.1593 C 0 0 4.2503 0.1257 -2.1931 C 0 0 4.4130 -0.2585 -3.5590 O 0 0 4.9120 -1.5857 -3.6813 C 0 0 5.0452 -1.9183 -5.1578 C 0 0 5.5538 -3.2415 -5.2856 O 0 0 5.6927 -3.6244 -6.6535 C 0 0 6.2535 -5.0396 -6.7218 C 0 0 7.6441 -5.0631 -6.2788 N 0 0 -0.3904 -10.0362 10.7673 H 0 0 0.9783 -9.0885 11.2314 H 0 0 1.2392 -6.9166 9.9018 H 0 0 2.3323 -8.1804 9.2462 H 0 0 2.1554 -5.3155 8.3608 H 0 0 3.2527 -6.5723 7.6980 H 0 0 3.6825 -4.2944 6.6907 H 0 0 4.0699 -3.4561 4.5792 H 0 0 2.8354 -4.5140 3.8964 H 0 0 1.0340 -3.0409 4.8132 H 0 0 2.2673 -1.9814 5.5355 H 0 0 0.2426 -1.2710 3.4308 H 0 0 1.4194 -0.1938 4.2008 H 0 0 2.5069 0.2130 1.9922 H 0 0 1.3495 -0.8814 1.2145 H 0 0 1.6801 2.0842 0.7213 H 0 0 0.5769 0.9433 -0.1115 H 0 0 -0.3903 3.2617 1.6484 H 0 0 -0.2118 3.3749 -0.1298 H 0 0 -2.7418 3.6114 1.3863 H 0 0 -2.5629 3.6761 -0.3744 H 0 0 -3.9861 1.6074 -0.5696 H 0 0 -4.2065 1.6126 1.1895 H 0 0 -6.3169 1.8694 -0.7966 H 0 0 -6.6130 2.0695 0.9603 H 0 0 -8.3817 3.2770 -0.2645 H 0 0 -7.2838 4.4819 0.4810 H 0 0 -8.8832 5.1471 -1.8794 H 0 0 -7.6157 6.1380 -1.0894 H 0 0 -7.4649 5.1016 -3.9696 H 0 0 -7.9356 6.7695 -3.5119 H 0 0 -5.6493 5.9623 -5.1320 H 0 0 -5.8664 7.6599 -4.5985 H 0 0 -3.4746 7.3013 -5.0374 H 0 0 -3.6973 7.4066 -3.2615 H 0 0 -1.4374 6.0809 -4.4720 H 0 0 -1.8342 6.0321 -2.7450 H 0 0 -2.0844 3.5297 -2.8993 H 0 0 -1.6179 3.6067 -4.6060 H 0 0 -0.1706 2.1649 -2.5125 H 0 0 0.3756 2.3237 -4.1897 H 0 0 2.4449 3.4857 -3.4121 H 0 0 1.8962 3.3516 -1.7338 H 0 0 4.3501 2.1998 -2.7909 H 0 0 3.7339 1.9282 -1.1301 H 0 0 5.2183 0.0707 -1.6837 H 0 0 3.5380 -0.5530 -1.7105 H 0 0 5.8876 -1.6699 -3.1877 H 0 0 4.2289 -2.2939 -3.1974 H 0 0 4.0679 -1.8389 -5.6488 H 0 0 5.7224 -1.2050 -5.6427 H 0 0 4.7057 -3.6049 -7.1301 H 0 0 6.3480 -2.9184 -7.1781 H 0 0 5.6666 -5.7115 -6.0865 H 0 0 6.2052 -5.4063 -7.7519 H 0 0 7.7015 -4.7323 -5.3164 H 0 0 7.9803 -6.0251 -6.2720 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 62 > 6.39949 > 77.6409 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.5607 -10.2157 13.3670 N 0 0 -2.9124 -9.7030 12.2646 C 0 0 -2.8680 -8.1917 12.2735 C 0 0 -2.1978 -7.7481 11.1055 O 0 0 -2.1143 -6.3337 11.0511 C 0 0 -1.3811 -5.9341 9.7880 C 0 0 -1.2317 -4.5584 9.6962 N 0 0 -0.9784 -6.7482 8.9613 O 0 0 -2.4246 -10.3938 11.3748 O 0 0 -0.5599 -3.9082 8.5838 C 0 0 -1.5161 -3.6406 7.4297 C 0 0 -2.4569 -2.6462 7.8350 O 0 0 -3.3654 -2.3155 6.7835 C 0 0 -4.3511 -1.2836 7.3082 C 0 0 -3.6515 -0.0578 7.5272 O 0 0 -4.5090 0.9525 8.0604 C 0 0 -3.6864 2.2102 8.2902 C 0 0 -3.3585 2.7788 7.0213 O 0 0 -2.5458 3.9447 7.1624 C 0 0 -2.3067 4.5417 5.7849 C 0 0 -1.4782 3.6507 5.0366 O 0 0 -1.1642 4.1818 3.7535 C 0 0 -0.3219 3.1713 2.9933 C 0 0 0.0221 3.7296 1.7300 O 0 0 0.7890 2.8276 0.9400 C 0 0 1.1668 3.5249 -0.3558 C 0 0 1.9229 2.6271 -1.1614 O 0 0 2.3567 3.2460 -2.3681 C 0 0 3.1255 2.2302 -3.1962 C 0 0 3.5920 2.8717 -4.3783 O 0 0 4.2971 1.9702 -5.2325 C 0 0 4.8217 2.7546 -6.4250 C 0 0 3.7121 3.1551 -7.2307 O 0 0 4.1237 3.9765 -8.3247 C 0 0 2.8940 4.3503 -9.1370 C 0 0 2.4442 3.1912 -9.8403 O 0 0 1.2639 3.4598 -10.5988 C 0 0 0.8994 2.2101 -11.3844 C 0 0 1.8742 2.0247 -12.4120 O 0 0 1.5892 0.8822 -13.2118 C 0 0 2.6656 0.7543 -14.2763 C 0 0 2.3828 -0.3873 -15.0783 O 0 0 3.3600 -0.5686 -16.1028 C 0 0 2.9852 -1.8089 -16.9023 C 0 0 3.9476 -2.0442 -17.9684 N 0 0 -3.6650 -11.2171 13.4915 H 0 0 -3.9556 -9.6220 14.0894 H 0 0 -3.8934 -7.8057 12.2894 H 0 0 -2.3290 -7.8589 13.1676 H 0 0 -3.1193 -5.8975 11.0297 H 0 0 -1.5604 -5.9559 11.9178 H 0 0 -1.6147 -3.9669 10.4278 H 0 0 -0.1467 -2.9709 8.9702 H 0 0 0.2621 -4.5495 8.2496 H 0 0 -0.9496 -3.2676 6.5690 H 0 0 -2.0476 -4.5544 7.1405 H 0 0 -2.8014 -1.9099 5.9361 H 0 0 -3.9037 -3.2173 6.4727 H 0 0 -5.1449 -1.1185 6.5719 H 0 0 -4.7884 -1.6232 8.2540 H 0 0 -5.3208 1.1473 7.3507 H 0 0 -4.9246 0.6055 9.0125 H 0 0 -4.2719 2.9356 8.8654 H 0 0 -2.7628 1.9697 8.8289 H 0 0 -3.0626 4.6743 7.7953 H 0 0 -1.5943 3.6616 7.6263 H 0 0 -3.2574 4.6734 5.2560 H 0 0 -1.8028 5.5092 5.8850 H 0 0 -2.0837 4.3957 3.1953 H 0 0 -0.6125 5.1234 3.8617 H 0 0 0.5860 2.9353 3.5611 H 0 0 -0.8849 2.2402 2.8574 H 0 0 1.6944 2.5240 1.4789 H 0 0 0.2059 1.9239 0.7268 H 0 0 0.2625 3.8389 -0.8910 H 0 0 1.7542 4.4246 -0.1361 H 0 0 1.4944 3.6145 -2.9369 H 0 0 2.9987 4.1055 -2.1400 H 0 0 3.9729 1.8391 -2.6206 H 0 0 2.4749 1.3857 -3.4528 H 0 0 5.1352 1.5284 -4.6828 H 0 0 3.6124 1.1809 -5.5620 H 0 0 5.3621 3.6449 -6.0836 H 0 0 5.4887 2.1243 -7.0226 H 0 0 4.5964 4.8836 -7.9327 H 0 0 4.8396 3.4230 -8.9427 H 0 0 2.0942 4.7081 -8.4789 H 0 0 3.1530 5.1292 -9.8621 H 0 0 0.4504 3.7193 -9.9129 H 0 0 1.4536 4.2960 -11.2813 H 0 0 0.8960 1.3318 -10.7292 H 0 0 -0.0879 2.3354 -11.8418 H 0 0 1.5678 -0.0200 -12.5889 H 0 0 0.6052 0.9872 -13.6844 H 0 0 2.6870 1.6576 -14.8979 H 0 0 3.6494 0.6499 -13.8030 H 0 0 3.3754 0.3152 -16.7517 H 0 0 4.3487 -0.6916 -15.6449 H 0 0 2.9377 -2.6806 -16.2395 H 0 0 1.9829 -1.6876 -17.3283 H 0 0 4.8740 -2.1911 -17.5697 H 0 0 3.7074 -2.9056 -18.4570 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 63 > 6.41762 > 77.65903 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.7643 -9.9642 7.2014 N 0 0 2.4244 -8.7227 7.6929 C 0 0 1.0060 -8.3331 7.3428 C 0 0 0.7421 -7.0464 7.8768 O 0 0 -0.5789 -6.6182 7.5905 C 0 0 -0.7876 -5.2425 8.1875 C 0 0 -2.0740 -4.7764 7.9610 N 0 0 0.0916 -4.6341 8.7917 O 0 0 3.1856 -8.0119 8.3427 O 0 0 -2.5371 -3.4783 8.4214 C 0 0 -2.2075 -2.3797 7.4201 C 0 0 -2.9880 -2.5839 6.2424 O 0 0 -2.7434 -1.5784 5.2650 C 0 0 -3.5792 -1.8844 4.0338 C 0 0 -3.3407 -0.8764 3.0575 O 0 0 -4.0683 -1.1235 1.8535 C 0 0 -3.7606 -0.0064 0.8694 C 0 0 -4.3823 1.1925 1.3353 O 0 0 -4.0973 2.2963 0.4831 C 0 0 -4.8407 3.5181 0.9955 C 0 0 -4.5311 4.6200 0.1500 O 0 0 -5.2497 5.7975 0.5198 C 0 0 -4.8232 6.9213 -0.4113 C 0 0 -3.4863 7.2967 -0.0769 O 0 0 -2.9503 8.2379 -1.0070 C 0 0 -1.5772 8.6704 -0.5184 C 0 0 -0.6996 7.5443 -0.5624 O 0 0 0.6253 7.8942 -0.1604 C 0 0 1.4686 6.6302 -0.1104 C 0 0 1.6441 6.1412 -1.4407 O 0 0 2.4818 4.9904 -1.4681 C 0 0 2.5981 4.4996 -2.9010 C 0 0 3.4773 3.3804 -2.9249 O 0 0 3.6159 2.8417 -4.2349 C 0 0 4.6323 1.7133 -4.1891 C 0 0 4.7727 1.1680 -5.4967 O 0 0 5.7831 0.1593 -5.5421 C 0 0 5.8583 -0.3841 -6.9601 C 0 0 4.6939 -1.1744 -7.2051 O 0 0 4.6736 -1.6833 -8.5397 C 0 0 3.4610 -2.5874 -8.6946 C 0 0 3.6857 -3.7757 -7.9343 O 0 0 2.6021 -4.6968 -8.0567 C 0 0 2.9337 -5.9312 -7.2289 C 0 0 1.8640 -6.9144 -7.3165 N 0 0 3.6874 -10.3534 7.3618 H 0 0 2.1154 -10.5327 6.6666 H 0 0 0.9005 -8.3177 6.2523 H 0 0 0.3192 -9.0694 7.7750 H 0 0 -0.7298 -6.5601 6.5067 H 0 0 -1.3035 -7.3112 8.0327 H 0 0 -2.7272 -5.3534 7.4390 H 0 0 -3.6194 -3.5624 8.5631 H 0 0 -2.0665 -3.2610 9.3858 H 0 0 -2.4614 -1.4055 7.8529 H 0 0 -1.1420 -2.3910 7.1636 H 0 0 -3.0082 -0.5919 5.6637 H 0 0 -1.6797 -1.5584 4.9990 H 0 0 -3.3100 -2.8701 3.6356 H 0 0 -4.6431 -1.9091 4.2981 H 0 0 -3.7523 -2.0844 1.4333 H 0 0 -5.1403 -1.1521 2.0791 H 0 0 -2.6785 0.1515 0.7969 H 0 0 -4.1645 -0.2590 -0.1169 H 0 0 -3.0183 2.4914 0.4690 H 0 0 -4.4104 2.0741 -0.5443 H 0 0 -5.9205 3.3269 0.9936 H 0 0 -4.5403 3.7387 2.0266 H 0 0 -6.3235 5.6111 0.4114 H 0 0 -5.0195 6.0510 1.5607 H 0 0 -4.8599 6.5859 -1.4541 H 0 0 -5.4783 7.7886 -0.2782 H 0 0 -2.8713 7.7593 -1.9895 H 0 0 -3.6120 9.1084 -1.0722 H 0 0 -1.1864 9.4642 -1.1642 H 0 0 -1.6399 9.0322 0.5141 H 0 0 1.0403 8.6038 -0.8848 H 0 0 0.5964 8.3552 0.8330 H 0 0 2.4475 6.8579 0.3256 H 0 0 0.9678 5.8614 0.4887 H 0 0 3.4751 5.2393 -1.0756 H 0 0 2.0612 4.1992 -0.8358 H 0 0 1.6098 4.2155 -3.2818 H 0 0 2.9881 5.2993 -3.5419 H 0 0 2.6495 2.4659 -4.5915 H 0 0 3.9523 3.6180 -4.9328 H 0 0 5.5956 2.0958 -3.8305 H 0 0 4.3007 0.9349 -3.4916 H 0 0 6.7452 0.6041 -5.2657 H 0 0 5.5281 -0.6400 -4.8371 H 0 0 5.8976 0.4377 -7.6841 H 0 0 6.7469 -1.0153 -7.0678 H 0 0 4.6048 -0.8443 -9.2402 H 0 0 5.5943 -2.2473 -8.7274 H 0 0 2.5589 -2.0884 -8.3232 H 0 0 3.3304 -2.8528 -9.7493 H 0 0 1.6813 -4.2261 -7.6920 H 0 0 2.4714 -4.9666 -9.1115 H 0 0 3.8766 -6.3705 -7.5743 H 0 0 3.0896 -5.6458 -6.1825 H 0 0 1.7436 -7.2066 -8.2855 H 0 0 2.1292 -7.7503 -6.7973 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 64 > 6.46268999999999 > 77.7041 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.3728 -5.1224 12.5671 N 0 0 2.0073 -5.2740 12.4632 C 0 0 1.5079 -5.0423 11.0552 C 0 0 0.1015 -5.2204 11.0372 O 0 0 -0.4397 -5.0143 9.7429 C 0 0 -1.9351 -5.2435 9.7995 C 0 0 -2.5308 -5.0488 8.5627 N 0 0 -2.5249 -5.5621 10.8286 O 0 0 1.2769 -5.5648 13.4061 O 0 0 -3.9589 -5.2043 8.3427 C 0 0 -4.7192 -3.9288 8.6785 C 0 0 -4.3891 -2.9307 7.7127 O 0 0 -5.0769 -1.7042 7.9621 C 0 0 -4.6856 -0.7062 6.8839 C 0 0 -3.3222 -0.3317 7.0861 O 0 0 -2.8808 0.5999 6.1044 C 0 0 -1.4424 0.9831 6.4075 C 0 0 -1.0015 1.9146 5.4253 O 0 0 0.3368 2.3482 5.6714 C 0 0 0.7352 3.3266 4.5778 C 0 0 0.8862 2.6025 3.3559 O 0 0 1.2419 3.4628 2.2728 C 0 0 1.4367 2.6140 1.0266 C 0 0 0.1668 2.0996 0.6233 O 0 0 0.2734 1.2963 -0.5472 C 0 0 -1.1078 0.7818 -0.9149 C 0 0 -0.9969 -0.0154 -2.0887 O 0 0 -2.2616 -0.5362 -2.4992 C 0 0 -2.0537 -1.3577 -3.7615 C 0 0 -1.7113 -0.4682 -4.8250 O 0 0 -1.4765 -1.1682 -6.0473 C 0 0 -1.1187 -0.1515 -7.1195 C 0 0 0.1602 0.4023 -6.8072 O 0 0 0.5632 1.3732 -7.7667 C 0 0 1.9232 1.9190 -7.3664 C 0 0 2.3264 2.8845 -8.3311 O 0 0 3.6082 3.4364 -8.0276 C 0 0 3.9701 4.4314 -9.1187 C 0 0 4.1925 3.7068 -10.3289 O 0 0 4.5106 4.5738 -11.4178 C 0 0 4.7031 3.7236 -12.6635 C 0 0 3.4372 3.1741 -13.0313 O 0 0 3.5345 2.3404 -14.1850 C 0 0 2.1560 1.7774 -14.5094 C 0 0 1.7374 0.8212 -13.4886 N 0 0 3.8452 -5.2501 13.4560 H 0 0 3.9542 -4.8807 11.7714 H 0 0 1.7635 -4.0212 10.7508 H 0 0 1.9879 -5.7642 10.3851 H 0 0 -0.2491 -3.9866 9.4142 H 0 0 0.0004 -5.7230 9.0324 H 0 0 -1.9570 -4.7736 7.7709 H 0 0 -4.0885 -5.4682 7.2882 H 0 0 -4.3187 -6.0303 8.9646 H 0 0 -5.7961 -4.1263 8.6331 H 0 0 -4.4629 -3.5715 9.6825 H 0 0 -6.1571 -1.8823 7.9279 H 0 0 -4.7945 -1.3286 8.9521 H 0 0 -4.7923 -1.1557 5.8902 H 0 0 -5.3184 0.1849 6.9568 H 0 0 -2.9485 0.1549 5.1045 H 0 0 -3.5158 1.4940 6.1171 H 0 0 -1.3771 1.4272 7.4081 H 0 0 -0.8050 0.0911 6.3946 H 0 0 0.3800 2.8451 6.6465 H 0 0 1.0038 1.4787 5.6686 H 0 0 -0.0371 4.0935 4.4502 H 0 0 1.6888 3.8004 4.8343 H 0 0 0.4395 4.1926 2.1171 H 0 0 2.1745 3.9840 2.5143 H 0 0 1.8499 3.2294 0.2201 H 0 0 2.1127 1.7775 1.2370 H 0 0 0.6855 1.8867 -1.3744 H 0 0 0.9511 0.4532 -0.3673 H 0 0 -1.5188 0.1869 -0.0904 H 0 0 -1.7871 1.6243 -1.0919 H 0 0 -2.6658 -1.1715 -1.7038 H 0 0 -2.9479 0.2958 -2.6937 H 0 0 -1.2405 -2.0780 -3.6180 H 0 0 -2.9772 -1.8878 -4.0176 H 0 0 -0.6532 -1.8769 -5.9038 H 0 0 -2.3845 -1.7088 -6.3350 H 0 0 -1.0710 -0.6430 -8.0972 H 0 0 -1.8624 0.6530 -7.1455 H 0 0 0.6199 0.9191 -8.7632 H 0 0 -0.1689 2.1884 -7.8111 H 0 0 1.8667 2.3783 -6.3722 H 0 0 2.6546 1.1033 -7.3180 H 0 0 3.5625 3.9450 -7.0587 H 0 0 4.3479 2.6288 -7.9878 H 0 0 3.1520 5.1445 -9.2704 H 0 0 4.8845 4.9690 -8.8462 H 0 0 3.6894 5.2842 -11.5649 H 0 0 5.4339 5.1169 -11.1896 H 0 0 5.0805 4.3434 -13.4839 H 0 0 5.4055 2.9070 -12.4624 H 0 0 3.8868 2.9424 -15.0305 H 0 0 4.2542 1.5323 -14.0069 H 0 0 1.4191 2.5861 -14.5615 H 0 0 2.1831 1.2701 -15.4787 H 0 0 1.7025 1.2841 -12.5811 H 0 0 0.7882 0.5084 -13.6879 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 65 > 6.51900999999999 > 77.76042 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.4760 -4.3710 2.5710 N 0 0 -0.9856 -3.0942 2.7332 C 0 0 -1.6027 -2.3825 3.9151 C 0 0 -1.2335 -1.0147 3.8549 O 0 0 -1.6289 -0.2882 5.0047 C 0 0 -0.5739 -0.4078 6.0827 C 0 0 0.6018 0.2445 5.7448 N 0 0 -0.7871 -1.0085 7.1324 O 0 0 -0.1365 -2.5891 2.0042 O 0 0 1.7434 0.3496 6.6411 C 0 0 1.6182 1.5781 7.5333 C 0 0 0.5975 1.3270 8.4958 O 0 0 0.1312 2.5178 9.1259 C 0 0 -1.0089 2.1357 10.0562 C 0 0 -2.0539 1.5718 9.2624 O 0 0 -3.2008 1.2377 10.0414 C 0 0 -4.1609 0.4488 9.1647 C 0 0 -4.6343 1.2994 8.1197 O 0 0 -5.5942 0.6365 7.2945 C 0 0 -5.9979 1.5789 6.1718 C 0 0 -4.9167 1.6645 5.2421 O 0 0 -5.2043 2.5756 4.1798 C 0 0 -4.0634 2.5209 3.1764 C 0 0 -4.1256 1.2669 2.4953 O 0 0 -3.0444 1.1043 1.5844 C 0 0 -3.2177 -0.2161 0.8531 C 0 0 -2.0672 -0.4417 0.0476 O 0 0 -2.2019 -1.6102 -0.7624 C 0 0 -0.8714 -1.8621 -1.4529 C 0 0 -0.6333 -0.8064 -2.3852 O 0 0 0.6716 -0.8889 -2.9482 C 0 0 0.8660 0.2704 -3.9101 C 0 0 2.2095 0.2463 -4.3783 O 0 0 2.4758 1.3108 -5.2919 C 0 0 3.9621 1.2998 -5.6120 C 0 0 4.2535 0.1396 -6.3924 O 0 0 5.6555 0.0066 -6.6325 C 0 0 5.8829 -1.2080 -7.5180 C 0 0 5.4041 -0.9057 -8.8290 O 0 0 5.6218 -1.9844 -9.7318 C 0 0 5.1166 -1.5779 -11.1054 C 0 0 5.3573 -2.6464 -12.0142 O 0 0 4.9156 -2.3293 -13.3337 C 0 0 5.2219 -3.5024 -14.2570 C 0 0 6.6613 -3.6309 -14.4637 N 0 0 -1.1480 -4.9634 1.8154 H 0 0 -2.1758 -4.7661 3.1911 H 0 0 -2.6934 -2.4728 3.8688 H 0 0 -1.2270 -2.8480 4.8326 H 0 0 -1.7208 0.7672 4.7283 H 0 0 -2.6035 -0.6187 5.3817 H 0 0 0.6684 0.7055 4.8419 H 0 0 1.8031 -0.5643 7.2417 H 0 0 2.6352 0.4266 6.0121 H 0 0 2.5587 1.7551 8.0654 H 0 0 1.3760 2.4620 6.9311 H 0 0 0.9487 2.9813 9.6878 H 0 0 -0.2323 3.2121 8.3597 H 0 0 -0.6717 1.3862 10.7807 H 0 0 -1.3785 3.0212 10.5838 H 0 0 -2.9025 0.6272 10.9007 H 0 0 -3.6702 2.1635 10.3912 H 0 0 -3.6463 -0.4091 8.7172 H 0 0 -5.0079 0.0988 9.7650 H 0 0 -5.1517 -0.2791 6.8856 H 0 0 -6.4705 0.3855 7.9017 H 0 0 -6.8791 1.1827 5.6560 H 0 0 -6.2172 2.5770 6.5674 H 0 0 -6.1470 2.2897 3.6996 H 0 0 -5.2908 3.5863 4.5923 H 0 0 -4.1707 3.3293 2.4455 H 0 0 -3.0987 2.6111 3.6879 H 0 0 -3.0265 1.9293 0.8621 H 0 0 -2.0914 1.1162 2.1256 H 0 0 -3.3371 -1.0356 1.5711 H 0 0 -4.1207 -0.1818 0.2317 H 0 0 -2.4610 -2.4684 -0.1330 H 0 0 -2.9940 -1.4399 -1.4996 H 0 0 -0.0633 -1.8819 -0.7131 H 0 0 -0.9004 -2.8152 -1.9914 H 0 0 1.4274 -0.8439 -2.1546 H 0 0 0.7972 -1.8418 -3.4760 H 0 0 0.1679 0.1843 -4.7511 H 0 0 0.6622 1.2191 -3.3995 H 0 0 1.8817 1.1579 -6.1996 H 0 0 2.2070 2.2670 -4.8297 H 0 0 4.2272 2.1934 -6.1871 H 0 0 4.5470 1.2705 -4.6855 H 0 0 6.0263 0.9130 -7.1242 H 0 0 6.1698 -0.1319 -5.6753 H 0 0 6.9539 -1.4325 -7.5674 H 0 0 5.3397 -2.0762 -7.1286 H 0 0 6.6903 -2.2264 -9.7831 H 0 0 5.0917 -2.8797 -9.3856 H 0 0 4.0443 -1.3533 -11.0599 H 0 0 5.6350 -0.6717 -11.4411 H 0 0 3.8331 -2.1577 -13.3148 H 0 0 5.4082 -1.4152 -13.6871 H 0 0 4.8400 -4.4341 -13.8260 H 0 0 4.7390 -3.3450 -15.2265 H 0 0 7.1220 -3.7868 -13.5679 H 0 0 6.8491 -4.4566 -15.0305 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 66 > 6.53559 > 77.777 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.6582 -12.1582 11.2631 N 0 0 -0.0760 -11.0097 11.0626 C 0 0 0.7863 -9.8406 10.6429 C 0 0 -0.0432 -8.7038 10.4704 O 0 0 0.7029 -7.5601 10.0890 C 0 0 -0.2443 -6.3880 9.9405 C 0 0 0.4361 -5.2091 9.6759 N 0 0 -1.4634 -6.4953 10.0481 O 0 0 -1.2930 -10.9409 11.2078 O 0 0 -0.2361 -3.9359 9.5138 C 0 0 -0.6243 -3.6800 8.0658 C 0 0 -1.2754 -2.4136 8.0010 O 0 0 -1.5981 -2.0469 6.6641 C 0 0 -2.3290 -0.7153 6.6956 C 0 0 -2.6146 -0.3098 5.3609 O 0 0 -3.3253 0.9290 5.3310 C 0 0 -3.5281 1.3422 3.8819 C 0 0 -2.2565 1.6854 3.3299 O 0 0 -2.3759 2.2115 2.0128 C 0 0 -0.9841 2.5064 1.4798 C 0 0 -1.1076 3.1180 0.2010 O 0 0 0.1671 3.3849 -0.3843 C 0 0 -0.0514 4.1379 -1.6867 C 0 0 -0.6822 3.2596 -2.6196 O 0 0 -0.8987 3.8950 -3.8746 C 0 0 -1.5472 2.9015 -4.8228 C 0 0 -1.6690 3.5149 -6.1005 O 0 0 -2.3278 2.6684 -7.0436 C 0 0 -2.2499 3.3379 -8.4070 C 0 0 -0.8915 3.2820 -8.8415 O 0 0 -0.6807 3.9985 -10.0583 C 0 0 0.7815 3.8383 -10.4435 C 0 0 1.5759 4.5048 -9.4616 O 0 0 2.9683 4.2416 -9.6313 C 0 0 3.7265 4.9106 -8.4953 C 0 0 3.3224 4.2992 -7.2697 O 0 0 4.1045 4.7457 -6.1621 C 0 0 3.4893 4.1865 -4.8888 C 0 0 3.5858 2.7629 -4.9234 O 0 0 2.9883 2.1622 -3.7740 C 0 0 3.0133 0.6536 -3.9564 C 0 0 2.1028 0.3166 -5.0050 O 0 0 2.0700 -1.0888 -5.2493 C 0 0 1.0998 -1.3745 -6.3891 C 0 0 -0.2763 -1.1335 -5.9661 N 0 0 0.2074 -13.0210 11.5486 H 0 0 1.6650 -12.1883 11.1366 H 0 0 1.5315 -9.6507 11.4236 H 0 0 1.2871 -10.0884 9.7003 H 0 0 1.4465 -7.3228 10.8580 H 0 0 1.1996 -7.7365 9.1284 H 0 0 1.4485 -5.2261 9.5898 H 0 0 -1.1242 -3.9059 10.1556 H 0 0 0.4428 -3.1533 9.8697 H 0 0 0.2696 -3.6744 7.4305 H 0 0 -1.3047 -4.4608 7.7061 H 0 0 -0.6828 -1.9602 6.0666 H 0 0 -2.2310 -2.8129 6.2003 H 0 0 -3.2584 -0.8146 7.2689 H 0 0 -1.7088 0.0394 7.1941 H 0 0 -4.2964 0.7969 5.8198 H 0 0 -2.7453 1.6915 5.8631 H 0 0 -3.9568 0.5175 3.3017 H 0 0 -4.1934 2.2116 3.8374 H 0 0 -2.8825 1.4915 1.3590 H 0 0 -2.9747 3.1301 2.0284 H 0 0 -0.4521 3.1757 2.1664 H 0 0 -0.4077 1.5766 1.4040 H 0 0 0.7635 3.9978 0.3006 H 0 0 0.6789 2.4340 -0.5714 H 0 0 -0.6975 5.0074 -1.5202 H 0 0 0.9127 4.4655 -2.0905 H 0 0 -1.5472 4.7703 -3.7492 H 0 0 0.0531 4.2434 -4.2918 H 0 0 -0.9301 1.9989 -4.8971 H 0 0 -2.5327 2.6059 -4.4439 H 0 0 -1.8305 1.6920 -7.0698 H 0 0 -3.3731 2.5441 -6.7418 H 0 0 -2.8780 2.8040 -9.1273 H 0 0 -2.5694 4.3838 -8.3380 H 0 0 -1.3240 3.5860 -10.8427 H 0 0 -0.9205 5.0554 -9.8974 H 0 0 1.0458 2.7749 -10.4691 H 0 0 0.9695 4.2888 -11.4235 H 0 0 3.1364 3.1589 -9.6027 H 0 0 3.2996 4.6411 -10.5956 H 0 0 4.8042 4.7789 -8.6397 H 0 0 3.4867 5.9786 -8.4508 H 0 0 5.1295 4.3794 -6.2858 H 0 0 4.1047 5.8405 -6.1239 H 0 0 4.0247 4.5675 -4.0128 H 0 0 2.4340 4.4729 -4.8281 H 0 0 3.5596 2.4454 -2.8839 H 0 0 1.9549 2.5105 -3.6767 H 0 0 4.0194 0.3175 -4.2311 H 0 0 2.6967 0.1614 -3.0308 H 0 0 3.0728 -1.4239 -5.5381 H 0 0 1.7721 -1.6214 -4.3384 H 0 0 1.3248 -0.7339 -7.2488 H 0 0 1.1944 -2.4195 -6.7009 H 0 0 -0.3781 -0.1618 -5.6767 H 0 0 -0.9014 -1.2623 -6.7606 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 67 > 6.55784 > 77.79925 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.7302 -3.4635 9.5475 N 0 0 -2.0387 -3.8694 8.2678 C 0 0 -0.8070 -4.0846 7.4185 C 0 0 -1.2182 -4.5352 6.1394 O 0 0 -0.1205 -4.6787 5.2507 C 0 0 -0.6955 -5.2849 3.9953 C 0 0 -1.2662 -4.3404 3.1590 N 0 0 -0.6628 -6.4956 3.7877 O 0 0 -3.1849 -4.0344 7.8595 O 0 0 -1.9539 -4.6907 1.9271 C 0 0 -3.4108 -5.0451 2.1955 C 0 0 -4.0844 -3.8688 2.6394 O 0 0 -5.4288 -4.1349 3.0398 C 0 0 -6.0347 -2.8313 3.5347 C 0 0 -5.3456 -2.4481 4.7253 O 0 0 -5.7566 -1.1641 5.1934 C 0 0 -4.8982 -0.7988 6.3942 C 0 0 -3.5526 -0.6359 5.9444 O 0 0 -2.6799 -0.2347 7.0000 C 0 0 -1.2609 -0.2001 6.4553 C 0 0 -1.1578 0.8815 5.5287 O 0 0 0.1452 0.9684 4.9622 C 0 0 0.1707 2.1288 3.9823 C 0 0 1.4752 2.2260 3.4212 O 0 0 1.5669 3.2951 2.4859 C 0 0 2.9875 3.3569 1.9513 C 0 0 3.0770 4.4329 1.0237 O 0 0 4.3985 4.5745 0.5011 C 0 0 4.4061 5.7428 -0.4720 C 0 0 3.6730 5.3656 -1.6385 O 0 0 3.5888 6.4382 -2.5779 C 0 0 2.8525 5.9433 -3.8127 C 0 0 3.7002 5.0260 -4.5059 O 0 0 3.0868 4.5323 -5.6920 C 0 0 4.0590 3.5961 -6.3899 C 0 0 3.4522 3.1134 -7.5839 O 0 0 4.3259 2.2460 -8.3081 C 0 0 3.6074 1.7759 -9.5630 C 0 0 2.5558 0.8900 -9.1771 O 0 0 1.8256 0.4110 -10.3074 C 0 0 0.7466 -0.5399 -9.8143 C 0 0 1.3789 -1.7241 -9.3271 O 0 0 0.4285 -2.6707 -8.8401 C 0 0 1.1664 -3.9063 -8.3385 C 0 0 1.9314 -3.5994 -7.1338 N 0 0 -2.4614 -3.2803 10.2267 H 0 0 -0.7734 -3.3337 9.8602 H 0 0 -0.2647 -3.1367 7.3338 H 0 0 -0.1704 -4.8384 7.8945 H 0 0 0.3355 -3.7056 5.0396 H 0 0 0.6332 -5.3574 5.6640 H 0 0 -1.2516 -3.3613 3.4293 H 0 0 -1.8795 -3.8208 1.2668 H 0 0 -1.4382 -5.5383 1.4645 H 0 0 -3.8831 -5.3976 1.2722 H 0 0 -3.4845 -5.8293 2.9578 H 0 0 -5.9953 -4.5142 2.1830 H 0 0 -5.4252 -4.8806 3.8427 H 0 0 -5.9139 -2.0492 2.7765 H 0 0 -7.0975 -2.9669 3.7603 H 0 0 -5.6178 -0.4261 4.3952 H 0 0 -6.8126 -1.2040 5.4802 H 0 0 -5.2534 0.1383 6.8362 H 0 0 -4.9296 -1.5973 7.1437 H 0 0 -2.9814 0.7575 7.3534 H 0 0 -2.7446 -0.9540 7.8226 H 0 0 -0.5508 -0.0438 7.2744 H 0 0 -1.0292 -1.1376 5.9375 H 0 0 0.8908 1.1254 5.7507 H 0 0 0.3964 0.0351 4.4439 H 0 0 -0.5709 1.9669 3.1907 H 0 0 -0.0889 3.0606 4.4989 H 0 0 0.8622 3.1365 1.6608 H 0 0 1.3080 4.2448 2.9694 H 0 0 3.6918 3.5090 2.7779 H 0 0 3.2462 2.4116 1.4595 H 0 0 5.0921 4.7742 1.3250 H 0 0 4.6854 3.6482 -0.0091 H 0 0 3.9354 6.6215 -0.0168 H 0 0 5.4361 5.9809 -0.7583 H 0 0 3.0365 7.2680 -2.1242 H 0 0 4.5998 6.7675 -2.8430 H 0 0 1.9256 5.4324 -3.5289 H 0 0 2.6232 6.7891 -4.4698 H 0 0 2.1618 3.9982 -5.4443 H 0 0 2.8259 5.3634 -6.3582 H 0 0 4.9875 4.1298 -6.6257 H 0 0 4.3127 2.7580 -5.7297 H 0 0 5.2319 2.7962 -8.5842 H 0 0 4.5902 1.3912 -7.6754 H 0 0 3.1803 2.6292 -10.1015 H 0 0 4.3084 1.2412 -10.2129 H 0 0 1.3652 1.2595 -10.8249 H 0 0 2.5113 -0.1089 -10.9859 H 0 0 0.1725 -0.0784 -9.0030 H 0 0 0.0763 -0.8021 -10.6398 H 0 0 -0.1740 -2.2222 -8.0410 H 0 0 -0.2392 -2.9589 -9.6604 H 0 0 0.4478 -4.7011 -8.1140 H 0 0 1.8566 -4.2705 -9.1065 H 0 0 1.3006 -3.2832 -6.3983 H 0 0 2.3706 -4.4509 -6.7865 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 68 > 6.56829999999999 > 77.80971 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.7237 -6.9246 6.1999 N 0 0 2.2972 -5.8469 5.5611 C 0 0 1.5721 -5.4800 4.2859 C 0 0 2.2267 -4.3732 3.6889 O 0 0 1.5675 -3.9497 2.5047 C 0 0 2.4048 -2.8232 1.9500 C 0 0 1.8671 -1.5723 2.2022 N 0 0 3.4653 -3.0372 1.3666 O 0 0 3.2850 -5.2502 5.9798 O 0 0 2.5016 -0.3479 1.7460 C 0 0 2.0913 0.8469 2.5906 C 0 0 0.7152 1.1261 2.3383 O 0 0 0.2859 2.3104 2.9991 C 0 0 -1.1869 2.5206 2.6979 C 0 0 -1.5997 3.7564 3.2696 O 0 0 -2.9825 3.9996 3.0409 C 0 0 -3.3216 5.3954 3.5329 C 0 0 -4.7014 5.6286 3.2843 O 0 0 -5.0806 6.9750 3.5699 C 0 0 -6.5538 7.1239 3.2266 C 0 0 -6.6947 6.9356 1.8185 O 0 0 -8.0611 6.9324 1.4093 C 0 0 -8.1120 6.5539 -0.0623 C 0 0 -7.6776 5.1984 -0.1858 O 0 0 -7.7474 4.7355 -1.5344 C 0 0 -7.2094 3.3138 -1.5758 C 0 0 -5.7923 3.3597 -1.3949 O 0 0 -5.2277 2.0541 -1.3349 C 0 0 -3.7122 2.1698 -1.3326 C 0 0 -3.1600 0.8588 -1.2761 O 0 0 -1.7480 0.8650 -1.4557 C 0 0 -1.2438 -0.5666 -1.3770 C 0 0 0.1477 -0.5822 -1.6768 O 0 0 0.6789 -1.9028 -1.6427 C 0 0 2.1423 -1.8510 -2.0465 C 0 0 2.6892 -3.1622 -1.9605 O 0 0 4.0688 -3.1788 -2.3104 C 0 0 4.5832 -4.6040 -2.2041 C 0 0 5.9556 -4.6178 -2.5806 O 0 0 6.5074 -5.9338 -2.5324 C 0 0 7.9605 -5.8593 -2.9733 C 0 0 7.9938 -5.5398 -4.3653 O 0 0 9.3314 -5.4529 -4.8563 C 0 0 9.2719 -5.0998 -6.3363 C 0 0 10.6116 -4.9930 -6.8957 N 0 0 2.1054 -7.2779 7.0710 H 0 0 0.9052 -7.4000 5.8336 H 0 0 1.5929 -6.3383 3.6055 H 0 0 0.5354 -5.2213 4.5301 H 0 0 1.5349 -4.7586 1.7668 H 0 0 0.5477 -3.6210 2.7295 H 0 0 0.9538 -1.4994 2.6411 H 0 0 3.5879 -0.4816 1.7739 H 0 0 2.1936 -0.2042 0.7060 H 0 0 2.2357 0.6423 3.6575 H 0 0 2.6957 1.7152 2.3047 H 0 0 0.4386 2.2205 4.0811 H 0 0 0.8679 3.1706 2.6473 H 0 0 -1.3488 2.5368 1.6137 H 0 0 -1.7771 1.6937 3.1111 H 0 0 -3.2144 3.9187 1.9715 H 0 0 -3.5870 3.2532 3.5703 H 0 0 -3.1131 5.4858 4.6052 H 0 0 -2.7055 6.1339 3.0057 H 0 0 -4.9141 7.1852 4.6316 H 0 0 -4.4789 7.6558 2.9573 H 0 0 -7.1402 6.3638 3.7553 H 0 0 -6.9110 8.1227 3.4981 H 0 0 -8.6187 6.1995 2.0032 H 0 0 -8.4841 7.9306 1.5613 H 0 0 -9.1374 6.6454 -0.4361 H 0 0 -7.4444 7.1967 -0.6469 H 0 0 -8.7922 4.7487 -1.8623 H 0 0 -7.1486 5.3917 -2.1757 H 0 0 -7.6582 2.7106 -0.7784 H 0 0 -7.4283 2.8625 -2.5495 H 0 0 -5.5695 1.5423 -0.4275 H 0 0 -5.5509 1.4575 -2.1970 H 0 0 -3.3803 2.6883 -2.2405 H 0 0 -3.3744 2.7553 -0.4695 H 0 0 -1.4951 1.2973 -2.4312 H 0 0 -1.2675 1.4767 -0.6837 H 0 0 -1.4193 -0.9710 -0.3729 H 0 0 -1.7901 -1.1942 -2.0915 H 0 0 0.5773 -2.3226 -0.6353 H 0 0 0.1275 -2.5532 -2.3325 H 0 0 2.2327 -1.4704 -3.0709 H 0 0 2.6935 -1.1687 -1.3903 H 0 0 4.2041 -2.8078 -3.3337 H 0 0 4.6378 -2.5240 -1.6391 H 0 0 4.4687 -4.9710 -1.1771 H 0 0 4.0023 -5.2607 -2.8626 H 0 0 6.4475 -6.3127 -1.5064 H 0 0 5.9387 -6.5882 -3.2027 H 0 0 8.4894 -5.0799 -2.4133 H 0 0 8.4478 -6.8268 -2.8122 H 0 0 9.8745 -4.6794 -4.3001 H 0 0 9.8344 -6.4163 -4.7109 H 0 0 8.6984 -5.8594 -6.8799 H 0 0 8.7387 -4.1520 -6.4708 H 0 0 11.0949 -5.8853 -6.8018 H 0 0 10.5462 -4.8076 -7.8958 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 69 > 6.6046 > 77.84601 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.8803 -2.8456 0.1382 N 0 0 2.6654 -1.7863 0.5331 C 0 0 2.7557 -1.6395 2.0316 C 0 0 1.4636 -1.2794 2.4932 O 0 0 1.3814 -1.2997 3.9091 C 0 0 -0.0378 -0.9469 4.2989 C 0 0 -0.3632 -1.4101 5.5650 N 0 0 -0.7939 -0.3240 3.5575 O 0 0 3.2575 -1.0408 -0.2424 O 0 0 -1.6767 -1.2241 6.1475 C 0 0 -1.7436 0.0390 6.9907 C 0 0 -3.1031 0.2545 7.3597 O 0 0 -3.2509 1.3828 8.2220 C 0 0 -4.7196 1.7771 8.2428 C 0 0 -5.0439 2.2707 6.9441 O 0 0 -6.3574 2.8239 6.8748 C 0 0 -6.5626 3.3304 5.4551 C 0 0 -5.6217 4.3796 5.2300 O 0 0 -5.5857 4.8006 3.8670 C 0 0 -4.4431 5.7939 3.7228 C 0 0 -3.2180 5.0892 3.9362 O 0 0 -2.0939 5.9677 3.9785 C 0 0 -0.8539 5.1416 4.2844 C 0 0 -0.4995 4.3945 3.1194 O 0 0 0.6161 3.5361 3.3653 C 0 0 1.0867 2.9590 2.0402 C 0 0 0.1017 2.0467 1.5547 O 0 0 0.4756 1.5021 0.2933 C 0 0 -0.5573 0.4714 -0.1268 C 0 0 -0.1556 -0.0936 -1.3705 O 0 0 -1.0835 -1.0775 -1.8279 C 0 0 -0.5680 -1.6624 -3.1337 C 0 0 0.6007 -2.4322 -2.8518 O 0 0 1.0965 -3.0928 -4.0109 C 0 0 2.3467 -3.8662 -3.6271 C 0 0 2.8124 -4.5849 -4.7640 O 0 0 4.0053 -5.3146 -4.4725 C 0 0 4.3902 -6.1257 -5.6993 C 0 0 4.7965 -5.2265 -6.7314 O 0 0 5.2077 -5.9250 -7.9075 C 0 0 5.5745 -4.9029 -8.9712 C 0 0 4.3775 -4.2545 -9.4036 O 0 0 4.6368 -3.2878 -10.4211 C 0 0 3.3094 -2.6662 -10.8331 C 0 0 3.5076 -1.6722 -11.8776 N 0 0 1.7388 -3.0524 -0.8445 H 0 0 1.4039 -3.4444 0.8051 H 0 0 3.0809 -2.5913 2.4665 H 0 0 3.4762 -0.8536 2.2801 H 0 0 1.6341 -2.2973 4.2848 H 0 0 2.0576 -0.5535 4.3397 H 0 0 0.3360 -1.8998 6.1157 H 0 0 -2.4282 -1.1914 5.3501 H 0 0 -1.8997 -2.1032 6.7616 H 0 0 -1.1207 -0.0672 7.8867 H 0 0 -1.3847 0.9013 6.4161 H 0 0 -2.9131 1.1061 9.2259 H 0 0 -2.6474 2.2188 7.8489 H 0 0 -5.3546 0.9124 8.4633 H 0 0 -4.8835 2.5611 8.9897 H 0 0 -7.0959 2.0522 7.1152 H 0 0 -6.4367 3.6509 7.5892 H 0 0 -6.3833 2.5190 4.7406 H 0 0 -7.5779 3.7190 5.3268 H 0 0 -5.4137 3.9329 3.2201 H 0 0 -6.5393 5.2728 3.6099 H 0 0 -4.4387 6.2267 2.7171 H 0 0 -4.5404 6.5904 4.4691 H 0 0 -1.9969 6.4750 3.0124 H 0 0 -2.2448 6.7067 4.7729 H 0 0 -0.0232 5.8071 4.5430 H 0 0 -1.0472 4.4515 5.1138 H 0 0 1.4299 4.1113 3.8205 H 0 0 0.3025 2.7371 4.0463 H 0 0 1.2282 3.7607 1.3065 H 0 0 2.0305 2.4224 2.1866 H 0 0 0.5350 2.3000 -0.4566 H 0 0 1.4646 1.0357 0.3606 H 0 0 -0.6372 -0.3129 0.6348 H 0 0 -1.5416 0.9446 -0.2253 H 0 0 -1.1769 -1.8643 -1.0707 H 0 0 -2.0578 -0.6045 -1.9913 H 0 0 -1.3335 -2.3097 -3.5751 H 0 0 -0.3076 -0.8636 -3.8370 H 0 0 0.3378 -3.7779 -4.4076 H 0 0 1.3321 -2.3623 -4.7939 H 0 0 3.1197 -3.1742 -3.2715 H 0 0 2.1200 -4.5627 -2.8110 H 0 0 4.8016 -4.6071 -4.2156 H 0 0 3.8235 -5.9885 -3.6282 H 0 0 5.2210 -6.7962 -5.4542 H 0 0 3.5340 -6.7118 -6.0519 H 0 0 6.0792 -6.5448 -7.6708 H 0 0 4.3859 -6.5602 -8.2568 H 0 0 6.2617 -4.1537 -8.5625 H 0 0 6.0408 -5.4073 -9.8244 H 0 0 5.3148 -2.5201 -10.0297 H 0 0 5.1120 -3.7801 -11.2781 H 0 0 2.6239 -3.4468 -11.1825 H 0 0 2.8317 -2.2001 -9.9640 H 0 0 3.9215 -2.1133 -12.6980 H 0 0 2.6033 -1.3082 -12.1748 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 70 > 6.65106 > 77.89247 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.1971 -2.8446 7.0558 N 0 0 2.2281 -3.2728 6.1750 C 0 0 0.9261 -3.6055 6.8677 C 0 0 -0.0259 -3.9794 5.8865 O 0 0 -1.2681 -4.3425 6.4686 C 0 0 -2.2184 -4.5910 5.3227 C 0 0 -2.6429 -3.4151 4.7278 N 0 0 -2.5535 -5.7242 4.9886 O 0 0 2.4007 -3.3739 4.9639 O 0 0 -3.5558 -3.3763 3.5996 C 0 0 -5.0053 -3.2927 4.0557 C 0 0 -5.1886 -2.0608 4.7510 O 0 0 -6.5645 -1.7888 5.0145 C 0 0 -6.6454 -0.5314 5.8659 C 0 0 -6.0817 0.5475 5.1220 O 0 0 -6.1394 1.7836 5.8338 C 0 0 -5.2878 2.7924 5.0797 C 0 0 -3.9160 2.4365 5.2659 O 0 0 -3.0476 3.2157 4.4450 C 0 0 -1.6080 2.8704 4.7925 C 0 0 -1.3614 1.5079 4.4405 O 0 0 0.0144 1.1629 4.6085 C 0 0 0.1920 -0.3191 4.3187 C 0 0 -0.1316 -0.5574 2.9494 O 0 0 0.1894 -1.8902 2.5502 C 0 0 -0.3933 -2.1295 1.1670 C 0 0 0.2948 -1.2991 0.2312 O 0 0 -0.2396 -1.4346 -1.0864 C 0 0 0.5050 -0.4815 -2.0072 C 0 0 1.8337 -0.9714 -2.1929 O 0 0 2.6012 -0.1008 -3.0172 C 0 0 3.9721 -0.7156 -3.2405 C 0 0 4.7336 0.1667 -4.0571 O 0 0 6.0133 -0.3772 -4.3815 C 0 0 6.7584 0.6346 -5.2375 C 0 0 6.0817 0.7479 -6.4896 O 0 0 6.7079 1.7008 -7.3492 C 0 0 5.8796 1.8139 -8.6194 C 0 0 4.6364 2.4344 -8.2886 O 0 0 3.7927 2.5726 -9.4262 C 0 0 2.4934 3.2275 -8.9887 C 0 0 1.6486 3.3723 -10.1252 O 0 0 0.4025 3.9785 -9.7838 C 0 0 -0.4489 4.1119 -11.0406 C 0 0 0.1207 5.1072 -11.9438 N 0 0 4.1216 -2.5853 6.7279 H 0 0 3.0310 -2.7751 8.0548 H 0 0 1.0967 -4.4329 7.5652 H 0 0 0.5763 -2.7215 7.4122 H 0 0 -1.1603 -5.2587 7.0583 H 0 0 -1.6545 -3.5390 7.1054 H 0 0 -2.3078 -2.5276 5.0907 H 0 0 -3.2878 -2.4912 3.0135 H 0 0 -3.4028 -4.2696 2.9857 H 0 0 -5.6613 -3.3236 3.1784 H 0 0 -5.2580 -4.1245 4.7228 H 0 0 -7.0812 -1.6342 4.0608 H 0 0 -7.0167 -2.6323 5.5472 H 0 0 -7.6891 -0.3075 6.1111 H 0 0 -6.0700 -0.6651 6.7890 H 0 0 -7.1810 2.1184 5.8742 H 0 0 -5.7537 1.6455 6.8503 H 0 0 -5.5306 2.7752 4.0110 H 0 0 -5.4491 3.7983 5.4812 H 0 0 -3.2508 2.9814 3.3941 H 0 0 -3.2270 4.2810 4.6265 H 0 0 -0.9292 3.5247 4.2344 H 0 0 -1.4358 2.9923 5.8676 H 0 0 0.6147 1.7579 3.9110 H 0 0 0.3254 1.3778 5.6368 H 0 0 1.2304 -0.6095 4.5113 H 0 0 -0.4792 -0.9141 4.9474 H 0 0 1.2794 -1.9982 2.5333 H 0 0 -0.2402 -2.6046 3.2593 H 0 0 -0.2630 -3.1792 0.8832 H 0 0 -1.4591 -1.8746 1.1586 H 0 0 -0.1137 -2.4707 -1.4197 H 0 0 -1.3041 -1.1763 -1.0732 H 0 0 0.0012 -0.4362 -2.9788 H 0 0 0.5477 0.5205 -1.5654 H 0 0 2.1002 0.0504 -3.9812 H 0 0 2.7023 0.8793 -2.5360 H 0 0 4.4782 -0.8710 -2.2805 H 0 0 3.8678 -1.6926 -3.7274 H 0 0 6.5718 -0.5694 -3.4592 H 0 0 5.8752 -1.3140 -4.9330 H 0 0 6.7690 1.6132 -4.7447 H 0 0 7.7856 0.2959 -5.4095 H 0 0 6.7568 2.6706 -6.8411 H 0 0 7.7195 1.3578 -7.5905 H 0 0 6.4072 2.4305 -9.3551 H 0 0 5.6855 0.8205 -9.0391 H 0 0 4.2847 3.1868 -10.1898 H 0 0 3.5868 1.5900 -9.8672 H 0 0 2.0011 2.6109 -8.2271 H 0 0 2.6996 4.2082 -8.5436 H 0 0 -0.1187 3.3386 -9.0623 H 0 0 0.5741 4.9583 -9.3219 H 0 0 -0.5077 3.1508 -11.5627 H 0 0 -1.4630 4.4211 -10.7684 H 0 0 1.0623 4.8244 -12.2126 H 0 0 -0.4264 5.1351 -12.8032 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 71 > 6.66027 > 77.90168 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.1047 -9.4618 11.6111 N 0 0 0.5896 -8.4966 10.7555 C 0 0 -0.4725 -7.9755 9.8139 C 0 0 0.1055 -6.9898 8.9743 O 0 0 -0.8363 -6.4654 8.0532 C 0 0 -0.1536 -5.4221 7.1940 C 0 0 -1.0197 -4.8898 6.2505 N 0 0 1.0237 -5.1032 7.3363 O 0 0 1.7525 -8.1034 10.7557 O 0 0 -0.6199 -3.8673 5.2985 C 0 0 -0.7610 -2.4694 5.8849 C 0 0 -2.1486 -2.1845 6.0626 O 0 0 -2.3569 -0.8760 6.5961 C 0 0 -3.8521 -0.6593 6.7672 C 0 0 -4.4479 -0.5735 5.4720 O 0 0 -5.8623 -0.3903 5.5505 C 0 0 -6.4170 -0.3285 4.1363 C 0 0 -6.0015 0.9005 3.5385 O 0 0 -6.4423 1.0027 2.1839 C 0 0 -6.0080 2.3509 1.6318 C 0 0 -4.5835 2.3651 1.5334 O 0 0 -4.1091 3.5716 0.9455 C 0 0 -2.5903 3.5453 0.9340 C 0 0 -2.1197 4.7224 0.2868 O 0 0 -0.6980 4.7892 0.2798 C 0 0 -0.2729 6.0044 -0.5267 C 0 0 1.1486 6.0753 -0.5303 O 0 0 1.6233 7.1252 -1.3736 C 0 0 3.1428 7.1399 -1.3216 C 0 0 3.6249 5.9265 -1.8992 O 0 0 5.0495 5.9110 -1.9940 C 0 0 5.4822 4.5346 -2.4736 C 0 0 5.0158 4.3487 -3.8104 O 0 0 5.3666 3.0649 -4.3153 C 0 0 4.7564 2.8999 -5.6964 C 0 0 5.0893 1.6064 -6.1882 O 0 0 4.4826 1.3484 -7.4494 C 0 0 4.8821 -0.0447 -7.9051 C 0 0 4.2326 -0.3238 -9.1404 O 0 0 4.5690 -1.6207 -9.6347 C 0 0 3.7853 -1.8645 -10.9146 C 0 0 2.4046 -2.0022 -10.5753 O 0 0 1.5951 -2.2327 -11.7277 C 0 0 0.1487 -2.3637 -11.2706 C 0 0 -0.7325 -2.5919 -12.4061 N 0 0 0.7088 -9.9007 12.2979 H 0 0 -0.8623 -9.7696 11.5901 H 0 0 -0.8520 -8.8088 9.2121 H 0 0 -1.2863 -7.5385 10.4032 H 0 0 -1.2154 -7.2648 7.4067 H 0 0 -1.6663 -5.9930 8.5904 H 0 0 -1.9828 -5.2118 6.2217 H 0 0 0.4199 -4.0489 5.0074 H 0 0 -1.2626 -3.9866 4.4203 H 0 0 -0.2421 -2.3937 6.8473 H 0 0 -0.3329 -1.7395 5.1888 H 0 0 -1.8573 -0.7980 7.5677 H 0 0 -1.9399 -0.1354 5.9045 H 0 0 -4.2981 -1.4976 7.3142 H 0 0 -4.0330 0.2747 7.3098 H 0 0 -6.3063 -1.2369 6.0851 H 0 0 -6.0755 0.5405 6.0879 H 0 0 -6.0377 -1.1672 3.5414 H 0 0 -7.5115 -0.3603 4.1646 H 0 0 -5.9941 0.1906 1.6005 H 0 0 -7.5342 0.9230 2.1496 H 0 0 -6.4444 2.5006 0.6382 H 0 0 -6.3265 3.1583 2.3007 H 0 0 -4.4913 3.6655 -0.0781 H 0 0 -4.4629 4.4388 1.5160 H 0 0 -2.2090 3.4968 1.9611 H 0 0 -2.2338 2.6554 0.4015 H 0 0 -0.3208 4.8651 1.3065 H 0 0 -0.2750 3.8809 -0.1664 H 0 0 -0.6544 5.9199 -1.5516 H 0 0 -0.6925 6.9171 -0.0875 H 0 0 1.2834 6.9414 -2.3991 H 0 0 1.2282 8.0838 -1.0204 H 0 0 3.5250 7.9958 -1.8884 H 0 0 3.4887 7.1996 -0.2837 H 0 0 5.3649 6.6821 -2.7056 H 0 0 5.4871 6.1139 -1.0106 H 0 0 6.5747 4.4594 -2.4566 H 0 0 5.0489 3.7594 -1.8314 H 0 0 6.4574 2.9675 -4.3694 H 0 0 4.9928 2.2782 -3.6487 H 0 0 3.6674 3.0166 -5.6383 H 0 0 5.1405 3.6713 -6.3743 H 0 0 3.3913 1.4155 -7.3643 H 0 0 4.8079 2.0925 -8.1863 H 0 0 5.9703 -0.1025 -8.0268 H 0 0 4.5895 -0.7839 -7.1497 H 0 0 5.6437 -1.6585 -9.8418 H 0 0 4.3103 -2.3737 -8.8815 H 0 0 3.9045 -1.0202 -11.6029 H 0 0 4.1333 -2.7857 -11.3940 H 0 0 1.7024 -1.3913 -12.4226 H 0 0 1.9254 -3.1518 -12.2264 H 0 0 0.0567 -3.1864 -10.5522 H 0 0 -0.1575 -1.4543 -10.7414 H 0 0 -0.4690 -3.4560 -12.8780 H 0 0 -1.6860 -2.7280 -12.0729 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 72 > 6.66873 > 77.91014 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.4741 -1.5885 7.9069 N 0 0 -1.3501 -2.7231 7.1357 C 0 0 0.0897 -3.0419 6.8020 C 0 0 0.1067 -4.1044 5.8638 O 0 0 1.4297 -4.5084 5.5431 C 0 0 1.2801 -5.5366 4.4496 C 0 0 1.1749 -4.9618 3.1943 N 0 0 1.2325 -6.7401 4.6920 O 0 0 -2.3013 -3.4033 6.7616 O 0 0 0.9394 -5.7323 1.9846 C 0 0 -0.5456 -6.0110 1.7922 C 0 0 -1.2182 -4.7649 1.6163 O 0 0 -2.6304 -4.9282 1.4864 C 0 0 -3.2636 -3.5456 1.4745 C 0 0 -3.1116 -2.9790 2.7772 O 0 0 -3.6272 -1.6545 2.8474 C 0 0 -3.4223 -1.1341 4.2600 C 0 0 -3.9237 0.1953 4.3400 O 0 0 -3.7742 0.7368 5.6536 C 0 0 -4.3398 2.1479 5.6581 C 0 0 -3.4681 2.9871 4.8991 O 0 0 -3.9708 4.3203 4.8034 C 0 0 -2.9690 5.1615 4.0286 C 0 0 -2.9333 4.6975 2.6784 O 0 0 -2.0605 5.4843 1.8752 C 0 0 -2.0241 4.8981 0.4742 C 0 0 -1.1921 5.7179 -0.3391 O 0 0 -1.0679 5.2020 -1.6598 C 0 0 -0.2490 6.1797 -2.4849 C 0 0 -0.1033 5.6598 -3.8019 O 0 0 0.5850 6.5746 -4.6562 C 0 0 0.7509 5.9277 -6.0218 C 0 0 1.7182 4.8828 -5.9109 O 0 0 1.9214 4.2165 -7.1575 C 0 0 3.0178 3.1792 -6.9753 C 0 0 2.5228 2.1331 -6.1383 O 0 0 3.5085 1.1304 -5.9165 C 0 0 2.9184 0.0461 -5.0316 C 0 0 3.9142 -0.9471 -4.8124 O 0 0 3.4272 -2.0215 -4.0079 C 0 0 4.5489 -3.0326 -3.8312 C 0 0 4.8024 -3.6498 -5.0942 O 0 0 5.8595 -4.6056 -5.0143 C 0 0 6.0568 -5.2107 -6.3976 C 0 0 7.1243 -6.1999 -6.3799 N 0 0 -2.3862 -1.2566 8.2021 H 0 0 -0.6715 -1.0432 8.2039 H 0 0 0.5670 -2.1548 6.3714 H 0 0 0.6064 -3.3374 7.7217 H 0 0 2.0277 -3.6594 5.1943 H 0 0 1.9137 -4.9667 6.4116 H 0 0 1.2128 -3.9505 3.1056 H 0 0 1.3323 -5.1383 1.1533 H 0 0 1.4965 -6.6723 2.0494 H 0 0 -0.6945 -6.6304 0.9011 H 0 0 -0.9557 -6.5329 2.6645 H 0 0 -2.8453 -5.4526 0.5495 H 0 0 -3.0112 -5.5104 2.3332 H 0 0 -2.7647 -2.9032 0.7402 H 0 0 -4.3298 -3.6227 1.2368 H 0 0 -3.1083 -1.0072 2.1303 H 0 0 -4.6941 -1.6489 2.5945 H 0 0 -3.9472 -1.7793 4.9745 H 0 0 -2.3555 -1.1502 4.5132 H 0 0 -4.3265 0.1139 6.3654 H 0 0 -2.7111 0.7491 5.9191 H 0 0 -5.3385 2.1598 5.2072 H 0 0 -4.3931 2.5242 6.6853 H 0 0 -4.9348 4.3015 4.2827 H 0 0 -4.1022 4.7333 5.8093 H 0 0 -3.2776 6.2124 4.0457 H 0 0 -1.9691 5.0628 4.4658 H 0 0 -2.4153 6.5213 1.8401 H 0 0 -1.0508 5.4903 2.3032 H 0 0 -1.6346 3.8735 0.5074 H 0 0 -3.0372 4.8586 0.0564 H 0 0 -0.5760 4.2224 -1.6359 H 0 0 -2.0578 5.0696 -2.1128 H 0 0 -0.7514 7.1542 -2.5132 H 0 0 0.7372 6.3249 -2.0280 H 0 0 -0.0079 7.4908 -4.7497 H 0 0 1.5638 6.8093 -4.2225 H 0 0 -0.2000 5.5049 -6.3652 H 0 0 1.1075 6.6715 -6.7425 H 0 0 0.9851 3.7364 -7.4629 H 0 0 2.2272 4.9466 -7.9147 H 0 0 3.2971 2.7606 -7.9482 H 0 0 3.8961 3.6333 -6.5025 H 0 0 3.8300 0.6987 -6.8720 H 0 0 4.3904 1.5683 -5.4338 H 0 0 2.5943 0.4742 -4.0755 H 0 0 2.0403 -0.3968 -5.5164 H 0 0 3.1192 -1.6320 -3.0316 H 0 0 2.5703 -2.4859 -4.5088 H 0 0 5.4610 -2.5336 -3.4850 H 0 0 4.2489 -3.7986 -3.1083 H 0 0 6.7773 -4.1067 -4.6807 H 0 0 5.5923 -5.3833 -4.2889 H 0 0 5.1234 -5.6713 -6.7410 H 0 0 6.2961 -4.4203 -7.1179 H 0 0 6.8862 -6.9507 -5.7330 H 0 0 7.2026 -6.6303 -7.3004 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 73 > 6.67 > 77.91141 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.5228 -9.8307 8.6017 N 0 0 -0.9625 -8.6026 8.8765 C 0 0 -1.7088 -7.8579 9.9603 C 0 0 -1.0608 -6.6165 10.1787 O 0 0 -1.7022 -5.8557 11.1908 C 0 0 -0.9221 -4.5688 11.2960 C 0 0 -1.2119 -3.6883 10.2667 N 0 0 -0.1188 -4.3685 12.2036 O 0 0 0.0305 -8.1603 8.3061 O 0 0 -0.5518 -2.4029 10.1158 C 0 0 0.7750 -2.5446 9.3819 C 0 0 0.5122 -2.9640 8.0432 O 0 0 1.7143 -3.1315 7.2909 C 0 0 1.3421 -3.6543 5.9126 C 0 0 0.6606 -2.6188 5.2037 O 0 0 0.1945 -3.0677 3.9362 C 0 0 -0.4849 -1.9084 3.2280 C 0 0 -1.0036 -2.3758 1.9881 O 0 0 -1.6350 -1.3340 1.2527 C 0 0 -2.2028 -1.9214 -0.0276 C 0 0 -2.7974 -0.8736 -0.7849 O 0 0 -3.3449 -1.3543 -2.0130 C 0 0 -3.8994 -0.1704 -2.7891 C 0 0 -2.8021 0.6482 -3.1923 O 0 0 -3.2205 1.7497 -3.9907 C 0 0 -1.9941 2.5780 -4.3281 C 0 0 -2.3657 3.6513 -5.1862 O 0 0 -1.2405 4.4638 -5.5024 C 0 0 -1.6387 5.4999 -6.5387 C 0 0 -0.4788 6.2584 -6.8576 O 0 0 -0.6854 7.1361 -7.9635 C 0 0 0.6457 7.8004 -8.2797 C 0 0 1.5531 6.7787 -8.6933 O 0 0 2.8657 7.2824 -8.9365 C 0 0 3.7740 6.0945 -9.2135 C 0 0 3.9228 5.3572 -7.9980 O 0 0 4.6662 4.1542 -8.1917 C 0 0 4.8302 3.4639 -6.8461 C 0 0 3.5501 3.0088 -6.4031 O 0 0 3.6443 2.2812 -5.1821 C 0 0 2.2484 1.8714 -4.7414 C 0 0 2.3548 1.0892 -3.5553 O 0 0 1.0749 0.6850 -3.0707 C 0 0 1.2530 -0.2019 -1.8442 C 0 0 1.7398 0.5722 -0.7066 N 0 0 -1.1238 -10.4395 7.8950 H 0 0 -2.3462 -10.1723 9.0871 H 0 0 -2.7412 -7.6928 9.6324 H 0 0 -1.6978 -8.4568 10.8776 H 0 0 -2.7437 -5.6470 10.9230 H 0 0 -1.6662 -6.3816 12.1506 H 0 0 -1.8861 -3.9586 9.5565 H 0 0 -1.2383 -1.7604 9.5552 H 0 0 -0.3894 -1.9733 11.1096 H 0 0 1.2875 -1.5764 9.3610 H 0 0 1.4183 -3.2796 9.8792 H 0 0 2.2244 -2.1652 7.2125 H 0 0 2.3636 -3.8541 7.7970 H 0 0 2.2469 -3.9304 5.3606 H 0 0 0.6842 -4.5261 6.0038 H 0 0 1.0316 -3.4370 3.3318 H 0 0 -0.5145 -3.8941 4.0669 H 0 0 -1.2959 -1.5110 3.8500 H 0 0 0.2354 -1.0990 3.0585 H 0 0 -2.4394 -0.8822 1.8456 H 0 0 -0.9095 -0.5464 1.0170 H 0 0 -1.4042 -2.4012 -0.6059 H 0 0 -2.9501 -2.6879 0.2101 H 0 0 -2.5554 -1.8486 -2.5907 H 0 0 -4.1463 -2.0686 -1.7959 H 0 0 -4.4360 -0.5259 -3.6752 H 0 0 -4.5735 0.4206 -2.1592 H 0 0 -3.6985 1.3897 -4.9094 H 0 0 -3.9504 2.3613 -3.4472 H 0 0 -1.5450 2.9694 -3.4073 H 0 0 -1.2464 1.9468 -4.8235 H 0 0 -0.8707 4.9589 -4.5965 H 0 0 -0.4250 3.8460 -5.8989 H 0 0 -2.0318 4.9996 -7.4318 H 0 0 -2.4227 6.1577 -6.1467 H 0 0 -1.0303 6.5560 -8.8269 H 0 0 -1.4356 7.8881 -7.6983 H 0 0 0.5256 8.5312 -9.0861 H 0 0 1.0420 8.2951 -7.3858 H 0 0 2.8382 7.9507 -9.8032 H 0 0 3.2175 7.8304 -8.0552 H 0 0 3.3317 5.4477 -9.9797 H 0 0 4.7583 6.4419 -9.5445 H 0 0 4.1217 3.5062 -8.8876 H 0 0 5.6504 4.3975 -8.6063 H 0 0 5.5051 2.6075 -6.9514 H 0 0 5.2342 4.1635 -6.1057 H 0 0 4.2684 1.3909 -5.3243 H 0 0 4.1137 2.8987 -4.4068 H 0 0 1.6384 2.7631 -4.5541 H 0 0 1.7595 1.2911 -5.5331 H 0 0 0.4736 1.5685 -2.8289 H 0 0 0.5600 0.1138 -3.8520 H 0 0 0.2946 -0.6593 -1.5798 H 0 0 1.9709 -1.0008 -2.0567 H 0 0 1.0699 1.3062 -0.4796 H 0 0 1.7910 -0.0305 0.1138 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 74 > 6.69898999999999 > 77.9404 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.4743 -7.9675 13.0374 N 0 0 -2.5405 -7.1981 11.8964 C 0 0 -1.3192 -7.3604 11.0198 C 0 0 -1.4705 -6.5353 9.8771 O 0 0 -0.3529 -6.6234 9.0089 C 0 0 -0.5832 -5.6989 7.8325 C 0 0 0.5323 -5.6255 7.0110 N 0 0 -1.6376 -5.0947 7.6543 O 0 0 -3.4842 -6.4630 11.6206 O 0 0 0.5977 -4.7705 5.8363 C 0 0 1.1419 -3.3916 6.1880 C 0 0 0.1571 -2.6863 6.9416 O 0 0 0.6246 -1.4085 7.3729 C 0 0 -0.4785 -0.7506 8.1871 C 0 0 -1.5406 -0.3938 7.3017 O 0 0 -2.6534 0.1617 8.0042 C 0 0 -3.6944 0.5948 6.9839 C 0 0 -3.1818 1.7254 6.2783 O 0 0 -4.0818 2.1777 5.2659 C 0 0 -3.4542 3.3791 4.5763 C 0 0 -2.3124 2.9311 3.8449 O 0 0 -1.6111 4.0155 3.2351 C 0 0 -0.4090 3.4480 2.4976 C 0 0 -0.8761 2.7522 1.3411 O 0 0 0.1903 2.0988 0.6515 C 0 0 -0.3575 1.5161 -0.6415 C 0 0 -0.6513 2.5971 -1.5272 O 0 0 -1.1373 2.1379 -2.7836 C 0 0 -1.3669 3.3421 -3.6809 C 0 0 -1.8297 2.8891 -4.9483 O 0 0 -2.0202 3.9730 -5.8587 C 0 0 -2.4798 3.4079 -7.1930 C 0 0 -1.4020 2.6614 -7.7585 O 0 0 -1.7333 2.1402 -9.0460 C 0 0 -0.5617 1.3060 -9.5386 C 0 0 0.5400 2.1776 -9.7963 O 0 0 1.6919 1.4577 -10.2213 C 0 0 2.8274 2.4412 -10.4484 C 0 0 3.9828 1.7137 -10.8505 O 0 0 5.1046 2.5715 -11.0620 C 0 0 6.2949 1.7128 -11.4594 C 0 0 6.6846 0.9335 -10.3277 O 0 0 7.7931 0.0849 -10.6233 C 0 0 8.1535 -0.7176 -9.3785 C 0 0 7.1092 -1.6892 -9.0678 N 0 0 -3.2276 -7.9575 13.7171 H 0 0 -1.6816 -8.5673 13.2425 H 0 0 -0.4316 -7.0607 11.5880 H 0 0 -1.2346 -8.4102 10.7180 H 0 0 0.5577 -6.3146 9.5347 H 0 0 -0.2425 -7.6479 8.6369 H 0 0 1.3575 -6.1701 7.2444 H 0 0 1.2598 -5.2666 5.1200 H 0 0 -0.4050 -4.6922 5.4027 H 0 0 2.0663 -3.4796 6.7708 H 0 0 1.3493 -2.8340 5.2681 H 0 0 1.5155 -1.5406 7.9961 H 0 0 0.8715 -0.8008 6.4952 H 0 0 -0.8569 -1.4438 8.9470 H 0 0 -0.0958 0.1550 8.6699 H 0 0 -3.0749 -0.6014 8.6672 H 0 0 -2.3172 1.0213 8.5950 H 0 0 -3.8934 -0.2155 6.2735 H 0 0 -4.6216 0.8781 7.4932 H 0 0 -4.2496 1.3686 4.5463 H 0 0 -5.0319 2.4665 5.7276 H 0 0 -4.1711 3.8306 3.8824 H 0 0 -3.1404 4.1209 5.3195 H 0 0 -2.2816 4.5340 2.5407 H 0 0 -1.2738 4.7090 4.0128 H 0 0 0.2513 4.2619 2.1798 H 0 0 0.1424 2.7543 3.1424 H 0 0 0.9836 2.8234 0.4350 H 0 0 0.5843 1.2973 1.2854 H 0 0 0.3942 0.8657 -1.1016 H 0 0 -1.2746 0.9474 -0.4517 H 0 0 -0.4105 1.4603 -3.2476 H 0 0 -2.0734 1.5836 -2.6471 H 0 0 -2.1056 4.0140 -3.2278 H 0 0 -0.4315 3.9027 -3.7972 H 0 0 -2.7808 4.6521 -5.4588 H 0 0 -1.0729 4.5102 -5.9815 H 0 0 -3.3394 2.7432 -7.0514 H 0 0 -2.7514 4.2259 -7.8689 H 0 0 -2.6277 1.5130 -8.9665 H 0 0 -1.9249 2.9742 -9.7302 H 0 0 -0.2715 0.5739 -8.7765 H 0 0 -0.8356 0.7875 -10.4636 H 0 0 1.9821 0.7237 -9.4598 H 0 0 1.4761 0.9118 -11.1475 H 0 0 2.5484 3.1670 -11.2215 H 0 0 3.0316 2.9963 -9.5250 H 0 0 4.8714 3.2801 -11.8639 H 0 0 5.3207 3.1173 -10.1367 H 0 0 6.0234 1.0419 -12.2823 H 0 0 7.1307 2.3521 -11.7630 H 0 0 7.5465 -0.5793 -11.4604 H 0 0 8.6493 0.7058 -10.9114 H 0 0 9.0985 -1.2464 -9.5397 H 0 0 8.2734 -0.0483 -8.5203 H 0 0 7.0017 -2.3380 -9.8464 H 0 0 7.3975 -2.2497 -8.2669 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 75 > 6.7064 > 77.94781 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -4.3101 -3.8782 11.8251 N 0 0 -3.4441 -4.4828 10.9403 C 0 0 -2.3007 -3.5767 10.5426 C 0 0 -1.4381 -4.2926 9.6750 O 0 0 -0.3457 -3.4997 9.2399 C 0 0 0.5143 -4.3342 8.3148 C 0 0 1.5601 -3.5969 7.7782 N 0 0 0.2879 -5.5188 8.0813 O 0 0 -3.5841 -5.6280 10.5203 O 0 0 2.5107 -4.1505 6.8265 C 0 0 2.0487 -3.9358 5.3906 C 0 0 0.8738 -4.7117 5.1667 O 0 0 0.3757 -4.5717 3.8370 C 0 0 -0.9757 -5.2661 3.7710 C 0 0 -1.9050 -4.4908 4.5301 O 0 0 -3.1907 -5.1076 4.5983 C 0 0 -4.1292 -4.1639 5.3345 C 0 0 -4.3610 -3.0303 4.4978 O 0 0 -5.1961 -2.0583 5.1278 C 0 0 -5.3925 -0.9060 4.1548 C 0 0 -4.1419 -0.2348 3.9966 O 0 0 -4.2082 0.7864 3.0074 C 0 0 -2.8409 1.4395 2.8947 C 0 0 -2.8751 2.3996 1.8439 O 0 0 -1.6124 3.0470 1.6799 C 0 0 -1.6939 3.9723 0.4758 C 0 0 -1.8008 3.1685 -0.6998 O 0 0 -1.8110 3.9599 -1.8887 C 0 0 -1.9909 3.0301 -3.0787 C 0 0 -0.8112 2.2364 -3.2178 O 0 0 -0.9447 1.2682 -4.2600 C 0 0 0.3353 0.4497 -4.3243 C 0 0 1.3671 1.2554 -4.8967 O 0 0 2.6209 0.5703 -4.9096 C 0 0 3.6325 1.4197 -5.6628 C 0 0 3.2909 1.3984 -7.0496 O 0 0 4.2328 2.1168 -7.8391 C 0 0 3.8095 2.0311 -9.2959 C 0 0 4.7682 2.7177 -10.0932 O 0 0 4.4312 2.6733 -11.4804 C 0 0 5.5129 3.4011 -12.2625 C 0 0 5.4303 4.7942 -11.9594 O 0 0 6.4237 5.5473 -12.6541 C 0 0 6.2870 7.0184 -12.2803 C 0 0 6.6580 7.2350 -10.8852 N 0 0 -5.1240 -4.3708 12.1773 H 0 0 -4.1704 -2.9295 12.1578 H 0 0 -2.7085 -2.6978 10.0310 H 0 0 -1.7585 -3.2684 11.4435 H 0 0 -0.7110 -2.6225 8.6945 H 0 0 0.2589 -3.1844 10.0975 H 0 0 1.6628 -2.6196 8.0355 H 0 0 3.4657 -3.6442 6.9967 H 0 0 2.6316 -5.2191 7.0340 H 0 0 1.8304 -2.8764 5.2131 H 0 0 2.8330 -4.2621 4.6986 H 0 0 0.2681 -3.5084 3.5943 H 0 0 1.0796 -5.0416 3.1423 H 0 0 -1.3190 -5.3218 2.7326 H 0 0 -0.9108 -6.2739 4.1964 H 0 0 -3.5580 -5.2956 3.5831 H 0 0 -3.1062 -6.0534 5.1435 H 0 0 -5.0826 -4.6639 5.5351 H 0 0 -3.6776 -3.8329 6.2766 H 0 0 -6.1630 -2.5120 5.3707 H 0 0 -4.7098 -1.7069 6.0447 H 0 0 -5.7274 -1.2856 3.1828 H 0 0 -6.1306 -0.2006 4.5505 H 0 0 -4.4983 0.3573 2.0408 H 0 0 -4.9615 1.5339 3.2828 H 0 0 -2.5766 1.9237 3.8424 H 0 0 -2.0802 0.6777 2.6845 H 0 0 -1.3871 3.6253 2.5822 H 0 0 -0.8348 2.2909 1.5220 H 0 0 -2.5747 4.6200 0.5475 H 0 0 -0.7874 4.5842 0.4175 H 0 0 -2.6423 4.6717 -1.8449 H 0 0 -0.8621 4.5021 -1.9656 H 0 0 -2.8531 2.3733 -2.9167 H 0 0 -2.1391 3.6153 -3.9925 H 0 0 -1.7897 0.6100 -4.0302 H 0 0 -1.1235 1.7834 -5.2103 H 0 0 0.6369 0.1312 -3.3199 H 0 0 0.1799 -0.4289 -4.9597 H 0 0 2.9535 0.4216 -3.8767 H 0 0 2.5012 -0.4014 -5.4023 H 0 0 3.6120 2.4547 -5.3040 H 0 0 4.6359 1.0007 -5.5306 H 0 0 4.2736 3.1649 -7.5197 H 0 0 5.2349 1.6888 -7.7150 H 0 0 3.7438 0.9810 -9.6051 H 0 0 2.8177 2.4808 -9.4247 H 0 0 4.3775 1.6291 -11.8068 H 0 0 3.4597 3.1580 -11.6291 H 0 0 6.5038 3.0291 -11.9787 H 0 0 5.3565 3.2553 -13.3368 H 0 0 7.4235 5.1711 -12.4063 H 0 0 6.2661 5.4339 -13.7330 H 0 0 6.9340 7.6252 -12.9220 H 0 0 5.2524 7.3482 -12.4213 H 0 0 7.6270 6.9546 -10.7400 H 0 0 6.6133 8.2310 -10.6746 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 76 > 6.74436 > 77.98577 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.1166 -11.8598 13.6537 N 0 0 -0.3180 -10.5563 13.7545 C 0 0 0.5427 -9.6000 12.9601 C 0 0 0.0203 -8.2900 13.1052 O 0 0 0.7860 -7.3356 12.3891 C 0 0 0.1652 -5.9681 12.5822 C 0 0 0.8709 -4.9856 11.9041 N 0 0 -0.8419 -5.7791 13.2590 O 0 0 -1.2929 -10.2082 14.4143 O 0 0 0.4813 -3.5856 11.9099 C 0 0 -0.5546 -3.2885 10.8344 C 0 0 0.0605 -3.4328 9.5544 O 0 0 -0.8554 -3.1788 8.4949 C 0 0 -0.1424 -3.4063 7.1728 C 0 0 -1.0655 -3.1848 6.1124 O 0 0 -0.4762 -3.4383 4.8366 C 0 0 -1.5392 -3.2350 3.7693 C 0 0 -1.8139 -1.8376 3.6577 O 0 0 -2.8690 -1.5835 2.7289 C 0 0 -3.0260 -0.0798 2.5678 C 0 0 -1.8896 0.4157 1.8587 O 0 0 -2.0097 1.8036 1.5657 C 0 0 -0.7750 2.2434 0.7976 C 0 0 -0.9327 3.6056 0.4154 O 0 0 0.1813 4.0714 -0.3471 C 0 0 -0.1207 5.4771 -0.8412 C 0 0 -1.1960 5.3976 -1.7773 O 0 0 -1.4301 6.6440 -2.4327 C 0 0 -2.6551 6.4935 -3.3209 C 0 0 -2.3587 5.5443 -4.3455 O 0 0 -3.4663 5.3494 -5.2254 C 0 0 -3.1181 4.2291 -6.1925 C 0 0 -2.0810 4.6814 -7.0638 O 0 0 -1.6820 3.6632 -7.9753 C 0 0 -0.5887 4.2117 -8.8756 C 0 0 -0.1808 3.1844 -9.7728 O 0 0 0.8370 3.6330 -10.6607 C 0 0 1.2382 2.4810 -11.5664 C 0 0 2.2521 2.9349 -12.4562 O 0 0 2.6928 1.8970 -13.3322 C 0 0 3.7591 2.4673 -14.2540 C 0 0 4.9248 2.7487 -13.4779 O 0 0 5.9769 3.2860 -14.2791 C 0 0 7.1654 3.5728 -13.3715 C 0 0 8.2767 4.1208 -14.1349 N 0 0 -0.3682 -12.6098 14.1362 H 0 0 0.9269 -12.1207 13.1012 H 0 0 1.5677 -9.6425 13.3447 H 0 0 0.5257 -9.8980 11.9059 H 0 0 1.8139 -7.3159 12.7683 H 0 0 0.7857 -7.5768 11.3202 H 0 0 1.6915 -5.2455 11.3646 H 0 0 0.0779 -3.3396 12.8974 H 0 0 1.3936 -3.0045 11.7416 H 0 0 -1.4082 -3.9715 10.9147 H 0 0 -0.9094 -2.2579 10.9453 H 0 0 -1.7200 -3.8489 8.5720 H 0 0 -1.2241 -2.1476 8.5522 H 0 0 0.7092 -2.7218 7.0809 H 0 0 0.2454 -4.4313 7.1307 H 0 0 0.3620 -2.7492 4.6843 H 0 0 -0.1163 -4.4726 4.8047 H 0 0 -1.1712 -3.6026 2.8054 H 0 0 -2.4586 -3.7660 4.0413 H 0 0 -2.6238 -2.0440 1.7650 H 0 0 -3.7970 -2.0152 3.1187 H 0 0 -3.9350 0.1349 1.9953 H 0 0 -3.0784 0.4117 3.5455 H 0 0 -2.9086 1.9859 0.9646 H 0 0 -2.1028 2.3812 2.4930 H 0 0 0.1188 2.1259 1.4220 H 0 0 -0.6476 1.6141 -0.0916 H 0 0 1.0731 4.0789 0.2884 H 0 0 0.3425 3.4025 -1.2003 H 0 0 -0.4241 6.1226 -0.0098 H 0 0 0.7661 5.8947 -1.3303 H 0 0 -1.6046 7.4269 -1.6869 H 0 0 -0.5512 6.8971 -3.0362 H 0 0 -3.5049 6.1300 -2.7320 H 0 0 -2.9077 7.4567 -3.7771 H 0 0 -4.3517 5.0700 -4.6439 H 0 0 -3.6584 6.2820 -5.7671 H 0 0 -2.7673 3.3491 -5.6414 H 0 0 -3.9989 3.9648 -6.7876 H 0 0 -1.3112 2.7893 -7.4262 H 0 0 -2.5380 3.3404 -8.5801 H 0 0 -0.9630 5.0775 -9.4350 H 0 0 0.2631 4.5456 -8.2711 H 0 0 0.4695 4.4727 -11.2627 H 0 0 1.7078 3.9833 -10.0935 H 0 0 1.6093 1.6428 -10.9645 H 0 0 0.3683 2.1278 -12.1330 H 0 0 3.1033 1.0740 -12.7364 H 0 0 1.8440 1.5379 -13.9239 H 0 0 4.0091 1.7362 -15.0303 H 0 0 3.4048 3.3944 -14.7186 H 0 0 6.2521 2.5592 -15.0528 H 0 0 5.6323 4.2082 -14.7621 H 0 0 6.8711 4.2722 -12.5807 H 0 0 7.4806 2.6515 -12.8692 H 0 0 7.9950 4.9969 -14.5729 H 0 0 9.0415 4.3509 -13.5019 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 77 > 6.78752 > 78.02893 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.8857 -8.4838 10.6783 N 0 0 0.3119 -7.2516 10.4538 C 0 0 1.1628 -6.1155 10.9755 C 0 0 0.5029 -4.8918 10.6988 O 0 0 1.2349 -3.7753 11.1768 C 0 0 0.4693 -2.5145 10.8352 C 0 0 1.1060 -1.3804 11.3176 N 0 0 -0.5853 -2.5235 10.2057 O 0 0 -0.7689 -7.0919 9.8941 O 0 0 0.5848 -0.0368 11.1270 C 0 0 1.1959 0.6328 9.9032 C 0 0 0.7166 -0.0170 8.7270 O 0 0 1.1919 0.6124 7.5424 C 0 0 0.7216 -0.1932 6.3434 C 0 0 1.1401 0.4682 5.1543 O 0 0 0.8060 -0.2799 3.9903 C 0 0 1.1724 0.5350 2.7615 C 0 0 0.8779 -0.2368 1.6028 O 0 0 1.0836 0.5061 0.4008 C 0 0 0.8110 -0.4118 -0.7802 C 0 0 -0.5747 -0.7564 -0.7753 O 0 0 -0.9062 -1.6267 -1.8512 C 0 0 -2.3641 -2.0323 -1.7172 C 0 0 -2.6915 -2.9063 -2.7909 O 0 0 -4.0349 -3.3836 -2.7002 C 0 0 -4.3071 -4.2598 -3.9124 C 0 0 -4.3442 -3.4185 -5.0646 O 0 0 -4.4753 -4.1675 -6.2730 C 0 0 -4.5019 -3.1857 -7.4334 C 0 0 -3.2278 -2.5450 -7.5013 O 0 0 -3.1856 -1.5436 -8.5174 C 0 0 -1.8397 -0.8412 -8.4353 C 0 0 -1.7919 -0.1144 -7.2064 O 0 0 -0.5750 0.6082 -7.0630 C 0 0 -0.5874 1.3136 -5.7175 C 0 0 0.6019 2.0852 -5.5970 O 0 0 0.6636 2.7733 -4.3471 C 0 0 1.9096 3.6445 -4.3436 C 0 0 1.7201 4.6956 -5.2918 O 0 0 2.8483 5.5601 -5.3598 C 0 0 2.5690 6.6380 -6.3935 C 0 0 3.6948 7.5057 -6.4672 O 0 0 3.5004 8.5432 -7.4279 C 0 0 4.7338 9.4376 -7.4544 C 0 0 4.8380 10.2063 -6.2180 N 0 0 0.4234 -9.3365 10.3805 H 0 0 1.7812 -8.5883 11.1443 H 0 0 1.2946 -6.2385 12.0563 H 0 0 2.1364 -6.1407 10.4737 H 0 0 1.3514 -3.8385 12.2644 H 0 0 2.2185 -3.7336 10.6956 H 0 0 1.9828 -1.4795 11.8210 H 0 0 -0.5048 -0.0915 11.0309 H 0 0 0.8332 0.5305 12.0293 H 0 0 0.8953 1.6865 9.8799 H 0 0 2.2899 0.5732 9.9355 H 0 0 0.8079 1.6376 7.4831 H 0 0 2.2873 0.6644 7.5500 H 0 0 1.1429 -1.2049 6.3861 H 0 0 -0.3711 -0.2846 6.3560 H 0 0 1.3502 -1.2319 3.9887 H 0 0 -0.2668 -0.5079 3.9774 H 0 0 0.6021 1.4717 2.7533 H 0 0 2.2382 0.7912 2.7798 H 0 0 0.3963 1.3594 0.3871 H 0 0 2.1183 0.8639 0.3631 H 0 0 1.0558 0.1002 -1.7170 H 0 0 1.4082 -1.3265 -0.6922 H 0 0 -0.7398 -1.1201 -2.8092 H 0 0 -0.2697 -2.5196 -1.8301 H 0 0 -2.5251 -2.5343 -0.7557 H 0 0 -3.0069 -1.1444 -1.7442 H 0 0 -4.1478 -3.9700 -1.7821 H 0 0 -4.7218 -2.5299 -2.6826 H 0 0 -3.5114 -5.0042 -4.0292 H 0 0 -5.2735 -4.7634 -3.8051 H 0 0 -3.6202 -4.8460 -6.3691 H 0 0 -5.4055 -4.7448 -6.2462 H 0 0 -4.6926 -3.7150 -8.3728 H 0 0 -5.2785 -2.4300 -7.2698 H 0 0 -3.3057 -2.0185 -9.4968 H 0 0 -3.9959 -0.8244 -8.3528 H 0 0 -1.0242 -1.5728 -8.4499 H 0 0 -1.7299 -0.1465 -9.2751 H 0 0 0.2822 -0.0732 -7.1207 H 0 0 -0.4756 1.3418 -7.8720 H 0 0 -1.4676 1.9634 -5.6437 H 0 0 -0.6457 0.5771 -4.9072 H 0 0 -0.2327 3.3930 -4.2290 H 0 0 0.7156 2.0401 -3.5353 H 0 0 2.0601 4.0770 -3.3487 H 0 0 2.7887 3.0559 -4.6293 H 0 0 3.0349 6.0169 -4.3806 H 0 0 3.7437 4.9936 -5.6422 H 0 0 2.3809 6.1784 -7.3713 H 0 0 1.6730 7.2041 -6.1119 H 0 0 3.3622 8.0912 -8.4169 H 0 0 2.6027 9.1226 -7.1800 H 0 0 5.6388 8.8323 -7.5740 H 0 0 4.6677 10.1325 -8.2974 H 0 0 4.9104 9.5697 -5.4253 H 0 0 5.7005 10.7492 -6.2294 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 78 > 6.81022 > 78.05163 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.5293 -3.8022 3.7617 N 0 0 1.7242 -3.4252 5.0725 C 0 0 0.4258 -3.3118 5.8387 C 0 0 0.7173 -2.9117 7.1673 O 0 0 -0.4575 -2.7919 7.9518 C 0 0 -0.0675 -2.3571 9.3485 C 0 0 -1.1768 -2.2106 10.1676 N 0 0 1.0962 -2.1614 9.6887 O 0 0 2.8270 -3.2058 5.5651 O 0 0 -1.0824 -1.7862 11.5540 C 0 0 -1.0556 -0.2685 11.6721 C 0 0 -2.3337 0.2429 11.2940 O 0 0 -2.3862 1.6665 11.3963 C 0 0 -3.7811 2.1239 11.0013 C 0 0 -3.9397 1.9373 9.5937 O 0 0 -5.2526 2.2968 9.1607 C 0 0 -5.3271 2.1383 7.6504 C 0 0 -4.5376 3.1655 7.0489 O 0 0 -4.6001 3.1156 5.6276 C 0 0 -3.7580 4.2470 5.0623 C 0 0 -3.8421 4.2122 3.6418 O 0 0 -3.0726 5.2535 3.0388 C 0 0 -3.2205 5.1469 1.5291 C 0 0 -2.5628 3.9561 1.0960 O 0 0 -2.6651 3.7755 -0.3120 C 0 0 -1.9640 2.4801 -0.6823 C 0 0 -2.0664 2.2856 -2.0887 O 0 0 -1.4448 1.0710 -2.4945 C 0 0 -1.5951 0.9187 -3.9985 C 0 0 -0.9934 -0.3108 -4.3882 O 0 0 -1.0985 -0.5348 -5.7947 C 0 0 -0.4594 -1.8780 -6.1109 C 0 0 0.9524 -1.7625 -5.9262 O 0 0 1.6127 -3.0171 -6.1016 C 0 0 3.1087 -2.8012 -5.9371 C 0 0 3.5949 -2.1081 -7.0877 O 0 0 4.9917 -1.8273 -6.9841 C 0 0 5.4564 -1.1993 -8.2887 C 0 0 5.4381 -2.2055 -9.3025 O 0 0 5.8874 -1.7031 -10.5563 C 0 0 5.8572 -2.8335 -11.5710 C 0 0 6.3215 -2.3385 -12.8223 O 0 0 6.3296 -3.3558 -13.8234 C 0 0 6.8420 -2.7658 -15.1317 C 0 0 5.8735 -1.8254 -15.6868 N 0 0 2.3153 -3.9189 3.1308 H 0 0 0.6059 -3.9764 3.3781 H 0 0 -0.2113 -2.5657 5.3508 H 0 0 -0.0724 -4.2876 5.8389 H 0 0 -1.1246 -2.0380 7.5188 H 0 0 -0.9715 -3.7578 8.0112 H 0 0 -2.1026 -2.3883 9.7889 H 0 0 -1.9536 -2.2012 12.0708 H 0 0 -0.1724 -2.2127 11.9884 H 0 0 -0.8530 0.0107 12.7121 H 0 0 -0.2801 0.1618 11.0281 H 0 0 -2.1791 1.9613 12.4307 H 0 0 -1.6351 2.1032 10.7286 H 0 0 -4.5395 1.5373 11.5321 H 0 0 -3.9037 3.1866 11.2369 H 0 0 -5.9805 1.6333 9.6397 H 0 0 -5.4559 3.3355 9.4448 H 0 0 -4.9365 1.1609 7.3459 H 0 0 -6.3666 2.2413 7.3204 H 0 0 -4.2248 2.1507 5.2663 H 0 0 -5.6386 3.2187 5.2905 H 0 0 -4.1228 5.2101 5.4389 H 0 0 -2.7155 4.1347 5.3832 H 0 0 -3.4463 6.2247 3.3809 H 0 0 -2.0222 5.1379 3.3285 H 0 0 -4.2797 5.0941 1.2528 H 0 0 -2.7550 6.0130 1.0467 H 0 0 -3.7185 3.7309 -0.6135 H 0 0 -2.2008 4.6189 -0.8367 H 0 0 -0.9099 2.5257 -0.3833 H 0 0 -2.4266 1.6405 -0.1494 H 0 0 -0.3821 1.0814 -2.2239 H 0 0 -1.9112 0.2194 -1.9846 H 0 0 -2.6569 0.9248 -4.2722 H 0 0 -1.1107 1.7577 -4.5120 H 0 0 -2.1558 -0.5507 -6.0804 H 0 0 -0.5823 0.2719 -6.3269 H 0 0 -0.8517 -2.6517 -5.4411 H 0 0 -0.6618 -2.1527 -7.1516 H 0 0 1.2543 -3.7175 -5.3396 H 0 0 1.3884 -3.4086 -7.1002 H 0 0 3.3151 -2.2058 -5.0405 H 0 0 3.6159 -3.7692 -5.8643 H 0 0 5.1540 -1.1299 -6.1555 H 0 0 5.5374 -2.7589 -6.7957 H 0 0 4.7888 -0.3813 -8.5816 H 0 0 6.4780 -0.8213 -8.1740 H 0 0 5.2408 -0.8822 -10.8886 H 0 0 6.9071 -1.3104 -10.4636 H 0 0 6.4940 -3.6590 -11.2308 H 0 0 4.8354 -3.2187 -11.6723 H 0 0 7.0004 -4.1626 -13.5060 H 0 0 5.3213 -3.7686 -13.9484 H 0 0 7.7901 -2.2430 -14.9660 H 0 0 7.0106 -3.5680 -15.8569 H 0 0 5.7140 -1.0686 -15.0229 H 0 0 6.2624 -1.3949 -16.5247 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 79 > 6.8794 > 78.12081 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.3091 -9.6722 8.9859 N 0 0 -0.0339 -8.3291 9.1242 C 0 0 -0.8468 -7.6851 10.2247 C 0 0 -0.5079 -6.3103 10.2975 O 0 0 -1.2221 -5.6450 11.3258 C 0 0 -0.8064 -4.1886 11.3485 C 0 0 -1.3913 -3.5068 12.4055 N 0 0 -0.0443 -3.6985 10.5196 O 0 0 0.7793 -7.7216 8.4336 O 0 0 -1.1603 -2.0963 12.6693 C 0 0 -2.2544 -1.2282 12.0646 C 0 0 -2.1101 -1.2142 10.6447 O 0 0 -3.0795 -0.3750 10.0267 C 0 0 -2.8839 -0.4265 8.5213 C 0 0 -3.8336 0.4412 7.9119 O 0 0 -3.7277 0.4311 6.4926 C 0 0 -4.7416 1.4097 5.9242 C 0 0 -4.6499 1.3922 4.5038 O 0 0 -5.5531 2.3224 3.9050 C 0 0 -5.4172 2.2223 2.3944 C 0 0 -4.1303 2.7166 2.0215 O 0 0 -3.9405 2.6751 0.6119 C 0 0 -2.5417 3.1728 0.2911 C 0 0 -2.3659 3.1458 -1.1207 O 0 0 -1.0587 3.5610 -1.5015 C 0 0 -0.9657 3.5315 -3.0177 C 0 0 0.3480 3.9178 -3.4079 O 0 0 0.4884 3.9394 -4.8293 C 0 0 1.9201 4.3183 -5.1723 C 0 0 2.7755 3.2364 -4.8006 O 0 0 4.1300 3.4819 -5.1797 C 0 0 4.9781 2.2966 -4.7479 C 0 0 4.5897 1.1571 -5.5165 O 0 0 5.4119 0.0238 -5.2354 C 0 0 4.8705 -1.1692 -6.0068 C 0 0 5.0535 -0.9320 -7.4030 O 0 0 4.5962 -2.0335 -8.1896 C 0 0 4.7462 -1.6719 -9.6589 C 0 0 3.7881 -0.6600 -9.9719 O 0 0 3.8489 -0.2784 -11.3417 C 0 0 2.7973 0.7886 -11.5947 C 0 0 2.8495 1.1670 -12.9660 O 0 0 1.8785 2.1667 -13.2760 C 0 0 2.0024 2.5065 -14.7551 C 0 0 1.0266 3.5166 -15.1357 N 0 0 0.1648 -10.2316 8.2845 H 0 0 -0.9876 -10.1500 9.5703 H 0 0 -1.9118 -7.7986 9.9934 H 0 0 -0.6147 -8.1821 11.1734 H 0 0 -2.2991 -5.6996 11.1329 H 0 0 -0.9924 -6.0987 12.2963 H 0 0 -2.0162 -4.0066 13.0315 H 0 0 -1.1470 -1.9794 13.7569 H 0 0 -0.1802 -1.8168 12.2698 H 0 0 -3.2469 -1.6104 12.3306 H 0 0 -2.1522 -0.2048 12.4427 H 0 0 -4.0911 -0.7107 10.2842 H 0 0 -2.9677 0.6559 10.3833 H 0 0 -1.8655 -0.1122 8.2635 H 0 0 -3.0198 -1.4531 8.1601 H 0 0 -2.7154 0.7198 6.1849 H 0 0 -3.9209 -0.5771 6.1074 H 0 0 -5.7538 1.1291 6.2399 H 0 0 -4.5398 2.4181 6.3049 H 0 0 -6.5782 2.0761 4.2024 H 0 0 -5.3026 3.3340 4.2437 H 0 0 -5.5076 1.1789 2.0720 H 0 0 -6.1926 2.8268 1.9113 H 0 0 -4.0652 1.6503 0.2420 H 0 0 -4.6869 3.3043 0.1125 H 0 0 -2.4085 4.1935 0.6688 H 0 0 -1.7961 2.5342 0.7798 H 0 0 -0.8594 4.5745 -1.1333 H 0 0 -0.3080 2.8912 -1.0653 H 0 0 -1.1862 2.5228 -3.3872 H 0 0 -1.7059 4.2153 -3.4504 H 0 0 0.2518 2.9472 -5.2304 H 0 0 -0.2015 4.6807 -5.2468 H 0 0 2.0049 4.4958 -6.2500 H 0 0 2.2229 5.2174 -4.6241 H 0 0 4.1805 3.6063 -6.2673 H 0 0 4.4857 4.3930 -4.6870 H 0 0 6.0366 2.5151 -4.9260 H 0 0 4.8191 2.0791 -3.6858 H 0 0 6.4394 0.2451 -5.5449 H 0 0 5.3873 -0.1896 -4.1612 H 0 0 5.4132 -2.0755 -5.7174 H 0 0 3.8015 -1.2981 -5.8038 H 0 0 5.2039 -2.9150 -7.9583 H 0 0 3.5452 -2.2363 -7.9537 H 0 0 5.7529 -1.2884 -9.8591 H 0 0 4.5553 -2.5545 -10.2790 H 0 0 4.8451 0.1115 -11.5819 H 0 0 3.6643 -1.1467 -11.9853 H 0 0 1.8026 0.3987 -11.3478 H 0 0 2.9843 1.6590 -10.9542 H 0 0 0.8757 1.7819 -13.0539 H 0 0 2.0633 3.0558 -12.6613 H 0 0 3.0159 2.8620 -14.9732 H 0 0 1.8535 1.6032 -15.3571 H 0 0 1.1844 4.3679 -14.5983 H 0 0 1.1622 3.7670 -16.1141 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 80 > 6.8998 > 78.14121 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.6678 -5.1703 5.6698 N 0 0 -3.2247 -4.5483 6.8162 C 0 0 -2.0627 -5.2742 7.4551 C 0 0 -1.5508 -4.4712 8.5050 O 0 0 -0.5301 -5.1399 9.2305 C 0 0 0.0540 -4.1060 10.1595 C 0 0 -0.6896 -3.9414 11.3173 N 0 0 1.0723 -3.4823 9.8685 O 0 0 -3.7193 -3.5217 7.2728 O 0 0 -0.3694 -2.9425 12.3257 C 0 0 -1.1081 -1.6373 12.0557 C 0 0 -0.5952 -1.0659 10.8546 O 0 0 -1.3051 0.1077 10.4625 C 0 0 -0.8073 0.5106 9.0834 C 0 0 -1.2188 -0.4969 8.1580 O 0 0 -0.7521 -0.2372 6.8393 C 0 0 -1.2061 -1.3746 5.9405 C 0 0 -0.7339 -1.1403 4.6185 O 0 0 -1.1028 -2.2007 3.7349 C 0 0 -0.5930 -1.8701 2.3412 C 0 0 0.8338 -1.9364 2.3503 O 0 0 1.3799 -1.6776 1.0612 C 0 0 2.8956 -1.7334 1.1506 C 0 0 3.4362 -1.5038 -0.1462 O 0 0 4.8640 -1.5339 -0.1393 C 0 0 5.3549 -1.3252 -1.5633 C 0 0 5.0683 0.0195 -1.9501 O 0 0 5.4775 0.2812 -3.2932 C 0 0 5.1394 1.7249 -3.6295 C 0 0 3.7183 1.8550 -3.6936 O 0 0 3.3264 3.1763 -4.0680 C 0 0 1.8078 3.2454 -4.0898 C 0 0 1.3297 2.4285 -5.1597 O 0 0 -0.0912 2.5033 -5.2858 C 0 0 -0.5317 1.5501 -6.3856 C 0 0 -0.0568 2.0462 -7.6379 O 0 0 -0.4560 1.2072 -8.7231 C 0 0 0.1444 1.7580 -10.0069 C 0 0 -0.4982 2.9953 -10.3175 O 0 0 0.0213 3.5724 -11.5165 C 0 0 -0.7035 4.8835 -11.7764 C 0 0 -2.0541 4.5918 -12.1380 O 0 0 -2.7990 5.7804 -12.4018 C 0 0 -4.2235 5.4028 -12.7894 C 0 0 -4.2471 4.7594 -14.0995 N 0 0 -4.4440 -4.7912 5.1379 H 0 0 -3.2447 -6.0224 5.3160 H 0 0 -2.4226 -6.2321 7.8469 H 0 0 -1.2833 -5.4447 6.7042 H 0 0 -0.9472 -5.9801 9.7955 H 0 0 0.2572 -5.5016 8.5601 H 0 0 -1.5222 -4.5057 11.4600 H 0 0 -0.6694 -3.3555 13.2935 H 0 0 0.7135 -2.7790 12.3262 H 0 0 -2.1833 -1.8241 11.9510 H 0 0 -0.9436 -0.9377 12.8823 H 0 0 -2.3792 -0.1073 10.4267 H 0 0 -1.1102 0.9043 11.1877 H 0 0 -1.2426 1.4719 8.7908 H 0 0 0.2863 0.5805 9.0786 H 0 0 -1.1544 0.7161 6.4766 H 0 0 0.3420 -0.1667 6.8301 H 0 0 -0.8152 -2.3266 6.3190 H 0 0 -2.3006 -1.4368 5.9417 H 0 0 -0.6576 -3.1361 4.0923 H 0 0 -2.1941 -2.2945 3.7173 H 0 0 -0.9856 -2.5975 1.6223 H 0 0 -0.9023 -0.8596 2.0512 H 0 0 1.0187 -2.4233 0.3429 H 0 0 1.0630 -0.6898 0.7058 H 0 0 3.2576 -0.9728 1.8526 H 0 0 3.2138 -2.7138 1.5245 H 0 0 5.2365 -0.7379 0.5153 H 0 0 5.2044 -2.5071 0.2306 H 0 0 6.4364 -1.4915 -1.6120 H 0 0 4.8439 -2.0133 -2.2462 H 0 0 6.5579 0.1231 -3.3797 H 0 0 4.9488 -0.4002 -3.9694 H 0 0 5.5252 2.3986 -2.8562 H 0 0 5.5730 1.9891 -4.6001 H 0 0 3.7195 3.8919 -3.3378 H 0 0 3.7311 3.4016 -5.0610 H 0 0 1.3952 2.8729 -3.1455 H 0 0 1.4876 4.2806 -4.2503 H 0 0 -0.5571 2.2137 -4.3376 H 0 0 -0.3726 3.5320 -5.5371 H 0 0 -0.1125 0.5523 -6.2137 H 0 0 -1.6252 1.4922 -6.4096 H 0 0 -0.0870 0.1904 -8.5506 H 0 0 -1.5499 1.1985 -8.7845 H 0 0 1.2188 1.9326 -9.8802 H 0 0 -0.0210 1.0502 -10.8264 H 0 0 1.0931 3.7609 -11.3913 H 0 0 -0.1374 2.8769 -12.3484 H 0 0 -0.6987 5.5077 -10.8758 H 0 0 -0.2175 5.4181 -12.5997 H 0 0 -2.8238 6.3936 -11.4936 H 0 0 -2.3168 6.3575 -13.2001 H 0 0 -4.6492 4.7171 -12.0491 H 0 0 -4.8461 6.3021 -12.8274 H 0 0 -3.6805 3.9125 -14.0735 H 0 0 -5.1982 4.4618 -14.3128 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 81 > 6.9019 > 78.14331 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.0444 -9.0328 9.4049 N 0 0 0.5979 -7.8764 8.8033 C 0 0 1.7325 -6.9619 8.4001 C 0 0 1.1877 -5.8002 7.7971 O 0 0 2.1991 -4.8903 7.3977 C 0 0 1.5435 -3.6787 6.7700 C 0 0 2.4802 -2.7317 6.3836 N 0 0 0.3280 -3.5719 6.6303 O 0 0 -0.5869 -7.6162 8.6152 O 0 0 2.1127 -1.4763 5.7613 C 0 0 1.9591 -1.6158 4.2545 C 0 0 1.5923 -0.3439 3.7266 O 0 0 1.4365 -0.3804 2.3076 C 0 0 1.0022 1.0001 1.8423 C 0 0 -0.3283 1.2305 2.3076 O 0 0 -0.8031 2.5195 1.9369 C 0 0 -2.2332 2.6688 2.4268 C 0 0 -2.7177 3.9477 2.0330 O 0 0 -4.0871 4.1311 2.3937 C 0 0 -4.5592 5.4653 1.8367 C 0 0 -4.5060 5.3866 0.4138 O 0 0 -5.0971 6.5201 -0.2216 C 0 0 -4.8462 6.3888 -1.7158 C 0 0 -5.5147 5.2139 -2.1735 O 0 0 -5.1139 4.8401 -3.4910 C 0 0 -5.6947 3.4663 -3.7877 C 0 0 -5.1258 2.5433 -2.8581 O 0 0 -5.5157 1.1966 -3.1210 C 0 0 -5.0601 0.3377 -1.9512 C 0 0 -3.6324 0.3312 -1.9144 O 0 0 -3.1375 -0.3952 -0.7882 C 0 0 -1.6195 -0.3151 -0.7908 C 0 0 -1.1249 -1.0930 -1.8809 O 0 0 0.2955 -1.0394 -1.9657 C 0 0 0.7459 -1.9318 -3.1099 C 0 0 2.1647 -1.8699 -3.2112 O 0 0 2.6588 -2.7428 -4.2285 C 0 0 4.1715 -2.6035 -4.2930 C 0 0 4.4860 -1.3309 -4.8604 O 0 0 5.8969 -1.1193 -4.9327 C 0 0 6.1504 0.2245 -5.5975 C 0 0 5.7994 0.1181 -6.9781 O 0 0 6.0165 1.3440 -7.6759 C 0 0 5.6351 1.1593 -9.1397 C 0 0 6.5833 0.2750 -9.8107 N 0 0 0.3907 -9.7385 9.7270 H 0 0 2.0307 -9.2237 9.5491 H 0 0 2.3045 -6.6905 9.2945 H 0 0 2.3778 -7.4890 7.6886 H 0 0 2.7816 -4.5683 8.2683 H 0 0 2.8579 -5.3592 6.6584 H 0 0 3.4679 -2.9176 6.5316 H 0 0 1.1796 -1.1104 6.2051 H 0 0 2.8914 -0.7438 5.9998 H 0 0 2.9032 -1.9464 3.8056 H 0 0 1.1829 -2.3521 4.0148 H 0 0 2.3934 -0.6465 1.8463 H 0 0 0.6786 -1.1274 2.0460 H 0 0 1.6663 1.7688 2.2535 H 0 0 1.0154 1.0461 0.7481 H 0 0 -0.1705 3.2975 2.3804 H 0 0 -0.7665 2.6387 0.8474 H 0 0 -2.8569 1.8760 1.9965 H 0 0 -2.2724 2.5708 3.5181 H 0 0 -4.6844 3.3170 1.9670 H 0 0 -4.1794 4.1228 3.4849 H 0 0 -5.5865 5.6619 2.1620 H 0 0 -3.9030 6.2769 2.1693 H 0 0 -6.1719 6.5228 -0.0101 H 0 0 -4.6411 7.4410 0.1570 H 0 0 -5.2378 7.2588 -2.2524 H 0 0 -3.7694 6.2968 -1.8992 H 0 0 -5.4859 5.5799 -4.2071 H 0 0 -4.0200 4.7943 -3.5425 H 0 0 -6.7824 3.4740 -3.6567 H 0 0 -5.4462 3.1655 -4.8110 H 0 0 -6.6049 1.1362 -3.2208 H 0 0 -5.0396 0.8683 -4.0512 H 0 0 -5.4421 0.7531 -1.0115 H 0 0 -5.4238 -0.6879 -2.0751 H 0 0 -3.5272 0.0538 0.1318 H 0 0 -3.4683 -1.4373 -0.8606 H 0 0 -1.2923 0.7236 -0.9108 H 0 0 -1.2267 -0.7222 0.1467 H 0 0 0.6240 -0.0079 -2.1402 H 0 0 0.7461 -1.3802 -1.0258 H 0 0 0.4222 -2.9635 -2.9264 H 0 0 0.2877 -1.5994 -4.0490 H 0 0 2.3931 -3.7746 -3.9743 H 0 0 2.2077 -2.4701 -5.1893 H 0 0 4.6057 -2.6690 -3.2890 H 0 0 4.5886 -3.3917 -4.9290 H 0 0 6.3106 -1.1163 -3.9186 H 0 0 6.3546 -1.9256 -5.5169 H 0 0 5.5399 1.0051 -5.1298 H 0 0 7.2112 0.4842 -5.5148 H 0 0 5.3831 2.1219 -7.2340 H 0 0 7.0651 1.6511 -7.5811 H 0 0 4.6310 0.7288 -9.2185 H 0 0 5.6374 2.1292 -9.6470 H 0 0 6.5837 -0.6351 -9.3516 H 0 0 6.2747 0.1131 -10.7683 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 82 > 6.92232 > 78.16373 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.2961 -9.0036 6.5267 N 0 0 -2.6982 -7.8650 7.0211 C 0 0 -2.6856 -7.8311 8.5328 C 0 0 -2.0620 -6.6298 8.9539 O 0 0 -2.0207 -6.5229 10.3672 C 0 0 -1.3423 -5.2201 10.7332 C 0 0 -1.2900 -5.0367 12.1076 N 0 0 -0.9021 -4.4381 9.8944 O 0 0 -2.2280 -6.9772 6.3157 O 0 0 -0.7012 -3.8606 12.7264 C 0 0 -1.7424 -2.7781 12.9793 C 0 0 -2.1888 -2.2626 11.7268 O 0 0 -3.0896 -1.1673 11.8871 C 0 0 -3.6078 -0.7730 10.5131 C 0 0 -2.5156 -0.2704 9.7430 O 0 0 -2.9216 0.1004 8.4300 C 0 0 -1.6927 0.5220 7.6426 C 0 0 -2.0958 0.8918 6.3284 O 0 0 -0.9805 1.2296 5.5109 C 0 0 -1.4865 1.6487 4.1409 C 0 0 -0.3671 1.9488 3.3143 O 0 0 -0.7668 2.4007 2.0248 C 0 0 0.4777 2.6544 1.1904 C 0 0 0.0829 3.1456 -0.0865 O 0 0 1.2038 3.3624 -0.9374 C 0 0 0.7148 3.9425 -2.2540 C 0 0 1.8346 4.1330 -3.1122 O 0 0 1.4575 4.7232 -4.3515 C 0 0 2.6923 4.8421 -5.2286 C 0 0 2.3235 5.4550 -6.4595 O 0 0 3.4306 5.5433 -7.3572 C 0 0 2.9711 6.2415 -8.6272 C 0 0 2.0457 5.3902 -9.3042 O 0 0 1.6217 5.9526 -10.5466 C 0 0 0.6006 5.0189 -11.1768 C 0 0 1.2597 3.8059 -11.5414 O 0 0 0.3682 2.8887 -12.1771 C 0 0 1.1190 1.5921 -12.4355 C 0 0 1.3723 0.9659 -11.1773 O 0 0 2.0746 -0.2627 -11.3266 C 0 0 2.3014 -0.8585 -9.9476 C 0 0 3.0018 -2.0896 -10.0888 O 0 0 3.2492 -2.7035 -8.8240 C 0 0 3.9976 -4.0069 -9.0666 C 0 0 4.2894 -4.6739 -7.8064 N 0 0 -3.3740 -9.1599 5.5273 H 0 0 -3.6776 -9.7230 7.1326 H 0 0 -3.7180 -7.8693 8.8979 H 0 0 -2.1251 -8.6969 8.9027 H 0 0 -3.0377 -6.5215 10.7751 H 0 0 -1.4466 -7.3537 10.7922 H 0 0 -1.6882 -5.7434 12.7191 H 0 0 -0.2589 -4.1868 13.6727 H 0 0 0.0936 -3.4826 12.0745 H 0 0 -2.5970 -3.1840 13.5329 H 0 0 -1.2888 -1.9691 13.5629 H 0 0 -3.9264 -1.4678 12.5268 H 0 0 -2.5522 -0.3315 12.3486 H 0 0 -4.0316 -1.6472 10.0058 H 0 0 -4.3732 0.0044 10.6105 H 0 0 -3.4112 -0.7436 7.9292 H 0 0 -3.6422 0.9252 8.4786 H 0 0 -1.1997 1.3675 8.1369 H 0 0 -0.9752 -0.3066 7.6014 H 0 0 -0.4106 2.0489 5.9655 H 0 0 -0.3093 0.3677 5.4151 H 0 0 -2.0779 0.8405 3.6942 H 0 0 -2.1364 2.5270 4.2354 H 0 0 -1.3970 1.6477 1.5364 H 0 0 -1.3539 3.3225 2.1143 H 0 0 1.1228 3.3861 1.6913 H 0 0 1.0489 1.7248 1.0799 H 0 0 1.9114 4.0546 -0.4652 H 0 0 1.7289 2.4163 -1.1153 H 0 0 -0.0057 3.2606 -2.7213 H 0 0 0.2057 4.8972 -2.0755 H 0 0 0.7016 4.1064 -4.8523 H 0 0 1.0212 5.7144 -4.1793 H 0 0 3.4564 5.4446 -4.7229 H 0 0 3.1168 3.8475 -5.4108 H 0 0 4.2347 6.1202 -6.8874 H 0 0 3.7864 4.5325 -7.5864 H 0 0 2.4737 7.1872 -8.3847 H 0 0 3.8328 6.4328 -9.2759 H 0 0 1.1665 6.9326 -10.3670 H 0 0 2.4920 6.0640 -11.2031 H 0 0 -0.1978 4.7909 -10.4617 H 0 0 0.1734 5.4845 -12.0715 H 0 0 -0.4918 2.7053 -11.5230 H 0 0 0.0274 3.3194 -13.1246 H 0 0 0.5090 0.9257 -13.0547 H 0 0 2.0727 1.7942 -12.9357 H 0 0 1.4950 -0.9578 -11.9457 H 0 0 3.0365 -0.0915 -11.8245 H 0 0 2.8811 -0.1621 -9.3299 H 0 0 1.3390 -1.0262 -9.4494 H 0 0 3.8490 -2.0277 -8.2026 H 0 0 2.2944 -2.8974 -8.3207 H 0 0 3.4037 -4.6646 -9.7116 H 0 0 4.9311 -3.8053 -9.6039 H 0 0 3.4191 -4.8932 -7.3235 H 0 0 4.7447 -5.5662 -7.9933 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 83 > 6.97918 > 78.22059 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.5292 -10.8902 7.2437 N 0 0 1.4896 -9.6640 6.6170 C 0 0 1.1320 -8.5435 7.5666 C 0 0 1.1132 -7.3242 6.8433 O 0 0 0.7891 -6.2238 7.6764 C 0 0 0.7835 -4.9622 6.8386 C 0 0 0.5155 -3.8394 7.6072 N 0 0 0.9924 -4.9611 5.6285 O 0 0 1.7182 -9.4979 5.4225 O 0 0 0.4510 -2.5030 7.0509 C 0 0 -0.9383 -2.1774 6.5245 C 0 0 -0.9369 -0.8272 6.0669 O 0 0 -2.2196 -0.4305 5.5801 C 0 0 -2.1410 1.0275 5.1555 C 0 0 -1.3575 1.1134 3.9641 O 0 0 -1.1882 2.4675 3.5407 C 0 0 -0.4154 2.4704 2.2312 C 0 0 -1.2636 1.9490 1.2072 O 0 0 -0.6051 1.9139 -0.0599 C 0 0 -1.5789 1.3666 -1.0912 C 0 0 -2.5934 2.3466 -1.3149 O 0 0 -3.6037 1.8724 -2.2064 C 0 0 -4.5929 3.0014 -2.4499 C 0 0 -3.9452 3.9935 -3.2457 O 0 0 -4.7791 5.1307 -3.4727 C 0 0 -4.0054 6.1108 -4.3403 C 0 0 -2.9049 6.6054 -3.5772 O 0 0 -2.0153 7.3940 -4.3673 C 0 0 -0.8353 7.7941 -3.4961 C 0 0 -0.1390 6.6042 -3.1250 O 0 0 1.0329 6.8812 -2.3598 C 0 0 1.5867 5.5594 -1.8520 C 0 0 2.0564 4.7994 -2.9663 O 0 0 2.5056 3.5082 -2.5682 C 0 0 2.9984 2.7593 -3.7945 C 0 0 3.4344 1.4650 -3.3916 O 0 0 3.9575 0.7159 -4.4895 C 0 0 4.4064 -0.6423 -3.9738 C 0 0 3.2476 -1.4137 -3.6526 O 0 0 3.5973 -2.6735 -3.0764 C 0 0 2.3238 -3.4747 -2.8584 C 0 0 1.8363 -3.8994 -4.1322 O 0 0 0.6383 -4.6653 -4.0119 C 0 0 0.1995 -5.1282 -5.3963 C 0 0 1.1233 -6.1275 -5.9261 N 0 0 1.7563 -11.7326 6.7261 H 0 0 1.3359 -11.0003 8.2339 H 0 0 0.1437 -8.7427 7.9956 H 0 0 1.8837 -8.4988 8.3626 H 0 0 -0.2063 -6.3621 8.1134 H 0 0 1.5363 -6.1208 8.4715 H 0 0 0.3473 -3.9474 8.6035 H 0 0 0.7344 -1.7998 7.8414 H 0 0 1.1930 -2.4039 6.2502 H 0 0 -1.2028 -2.8478 5.6983 H 0 0 -1.6817 -2.2965 7.3217 H 0 0 -2.4940 -1.0660 4.7309 H 0 0 -2.9591 -0.5417 6.3805 H 0 0 -3.1469 1.4087 4.9495 H 0 0 -1.6713 1.6287 5.9423 H 0 0 -2.1721 2.9305 3.4046 H 0 0 -0.6257 3.0130 4.3059 H 0 0 -0.1271 3.4949 1.9730 H 0 0 0.4793 1.8430 2.3131 H 0 0 -0.2928 2.9284 -0.3304 H 0 0 0.2719 1.2613 0.0078 H 0 0 -1.0547 1.1743 -2.0333 H 0 0 -2.0403 0.4413 -0.7282 H 0 0 -3.1390 1.5612 -3.1489 H 0 0 -4.1154 1.0207 -1.7459 H 0 0 -5.4671 2.6233 -2.9903 H 0 0 -4.9075 3.4464 -1.4992 H 0 0 -5.6937 4.8157 -3.9862 H 0 0 -5.0318 5.5879 -2.5093 H 0 0 -3.6314 5.6022 -5.2362 H 0 0 -4.6459 6.9497 -4.6313 H 0 0 -1.6655 6.7988 -5.2182 H 0 0 -2.5408 8.2839 -4.7293 H 0 0 -0.1648 8.4569 -4.0535 H 0 0 -1.1855 8.2986 -2.5887 H 0 0 1.7628 7.3866 -3.0017 H 0 0 0.7776 7.5244 -1.5107 H 0 0 2.4188 5.7417 -1.1636 H 0 0 0.7993 4.9968 -1.3378 H 0 0 3.3145 3.5992 -1.8335 H 0 0 1.6863 2.9523 -2.0973 H 0 0 2.1914 2.6719 -4.5318 H 0 0 3.8231 3.3101 -4.2625 H 0 0 3.1783 0.6008 -5.2512 H 0 0 4.8140 1.2513 -4.9131 H 0 0 4.9763 -1.1639 -4.7503 H 0 0 5.0249 -0.5243 -3.0769 H 0 0 4.2734 -3.2079 -3.7531 H 0 0 4.0959 -2.4984 -2.1171 H 0 0 2.5422 -4.3557 -2.2455 H 0 0 1.5614 -2.8600 -2.3665 H 0 0 0.8017 -5.5215 -3.3465 H 0 0 -0.1440 -4.0314 -3.5788 H 0 0 -0.8035 -5.5635 -5.3395 H 0 0 0.1707 -4.2788 -6.0867 H 0 0 1.1454 -6.9356 -5.3055 H 0 0 0.7777 -6.4648 -6.8237 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 84 > 7.0286 > 78.27001 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.4276 -11.2868 12.1530 N 0 0 -1.9537 -10.1712 11.4980 C 0 0 -1.5776 -9.0598 12.4513 C 0 0 -1.1402 -7.9428 11.6960 O 0 0 -0.7932 -6.8483 12.5276 C 0 0 -0.3723 -5.6882 11.6507 C 0 0 -0.1473 -4.5400 12.3957 N 0 0 -0.2570 -5.7793 10.4316 O 0 0 -1.8483 -10.0869 10.2779 O 0 0 0.2275 -3.2664 11.8014 C 0 0 -1.0017 -2.4463 11.4305 C 0 0 -1.6151 -3.0251 10.2794 O 0 0 -2.8516 -2.3891 9.9569 C 0 0 -3.4079 -3.0364 8.6990 C 0 0 -2.6069 -2.6262 7.5901 O 0 0 -3.0547 -3.2129 6.3674 C 0 0 -2.2380 -2.6269 5.2264 C 0 0 -2.5951 -1.2517 5.0871 O 0 0 -1.8913 -0.6203 4.0234 C 0 0 -2.2963 0.8433 3.9890 C 0 0 -1.6052 1.4955 2.9289 O 0 0 -1.9133 2.8899 2.8868 C 0 0 -1.1604 3.5227 1.7281 C 0 0 -1.7373 3.0605 0.5064 O 0 0 -1.1319 3.6755 -0.6255 C 0 0 -1.8018 3.1513 -1.8839 C 0 0 -1.2355 3.8153 -3.0079 O 0 0 -1.8141 3.3707 -4.2355 C 0 0 -1.1971 4.1716 -5.3710 C 0 0 0.1737 3.7928 -5.5004 O 0 0 0.8366 4.5528 -6.5048 C 0 0 2.2732 4.0721 -6.6124 C 0 0 2.9377 4.8468 -7.6044 O 0 0 4.2848 4.4158 -7.7985 C 0 0 4.9204 5.2861 -8.8710 C 0 0 4.2703 5.0151 -10.1128 O 0 0 4.8690 5.7289 -11.1950 C 0 0 4.0821 5.4267 -12.4604 C 0 0 4.2474 4.0437 -12.7727 O 0 0 3.5378 3.6749 -13.9556 C 0 0 3.6495 2.1682 -14.1249 C 0 0 2.8960 1.5489 -13.0814 O 0 0 2.9606 0.1256 -13.1484 C 0 0 2.1381 -0.4617 -12.0077 C 0 0 2.7756 -0.1945 -10.7218 N 0 0 -2.7190 -12.1099 11.6365 H 0 0 -2.5050 -11.3308 13.1641 H 0 0 -2.4565 -8.7919 13.0485 H 0 0 -0.7724 -9.4101 13.1065 H 0 0 -1.6567 -6.5456 13.1309 H 0 0 0.0440 -7.1199 13.1800 H 0 0 -0.2667 -4.5721 13.4040 H 0 0 0.8241 -2.7346 12.5490 H 0 0 0.8473 -3.4599 10.9195 H 0 0 -1.7135 -2.4202 12.2639 H 0 0 -0.6986 -1.4222 11.1863 H 0 0 -3.5522 -2.5298 10.7868 H 0 0 -2.6779 -1.3193 9.7952 H 0 0 -3.3780 -4.1287 8.7826 H 0 0 -4.4391 -2.7045 8.5380 H 0 0 -2.9082 -4.2971 6.4162 H 0 0 -4.1181 -2.9890 6.2250 H 0 0 -1.1667 -2.6994 5.4444 H 0 0 -2.4641 -3.1573 4.2952 H 0 0 -0.8092 -0.7069 4.1780 H 0 0 -2.1349 -1.1031 3.0697 H 0 0 -3.3793 0.9286 3.8394 H 0 0 -2.0539 1.3176 4.9477 H 0 0 -2.9938 3.0165 2.7536 H 0 0 -1.6003 3.3551 3.8277 H 0 0 -1.2519 4.6130 1.7828 H 0 0 -0.1026 3.2384 1.7540 H 0 0 -1.2444 4.7649 -0.5691 H 0 0 -0.0588 3.4511 -0.6500 H 0 0 -1.6515 2.0684 -1.9667 H 0 0 -2.8813 3.3383 -1.8399 H 0 0 -1.6075 2.3021 -4.3622 H 0 0 -2.8962 3.5390 -4.2096 H 0 0 -1.7201 3.9535 -6.3084 H 0 0 -1.2571 5.2443 -5.1549 H 0 0 0.3285 4.4329 -7.4692 H 0 0 0.8166 5.6183 -6.2461 H 0 0 2.7809 4.1810 -5.6467 H 0 0 2.2921 3.0095 -6.8830 H 0 0 4.8380 4.5187 -6.8588 H 0 0 4.2835 3.3662 -8.1137 H 0 0 4.7948 6.3470 -8.6280 H 0 0 5.9864 5.0494 -8.9558 H 0 0 4.8398 6.8037 -10.9861 H 0 0 5.9088 5.4014 -11.3058 H 0 0 3.0177 5.6333 -12.3017 H 0 0 4.4571 6.0354 -13.2901 H 0 0 2.4864 3.9674 -13.8566 H 0 0 3.9850 4.1856 -14.8148 H 0 0 3.2378 1.8690 -15.0946 H 0 0 4.6960 1.8514 -14.0515 H 0 0 2.5397 -0.2057 -14.1046 H 0 0 4.0038 -0.2073 -13.0904 H 0 0 1.1332 -0.0260 -12.0021 H 0 0 2.0458 -1.5444 -12.1378 H 0 0 2.8655 0.8121 -10.5883 H 0 0 2.1749 -0.5310 -9.9705 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 85 > 7.02981 > 78.27122 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.6682 -9.6690 10.6606 N 0 0 -1.7922 -8.3381 10.3265 C 0 0 -1.4570 -8.0751 8.8759 C 0 0 -1.6330 -6.6931 8.6135 O 0 0 -1.3389 -6.3734 7.2626 C 0 0 -1.5737 -4.8891 7.1285 C 0 0 -0.4437 -4.1396 7.4095 N 0 0 -2.6726 -4.4343 6.8187 O 0 0 -2.1352 -7.4628 11.1159 O 0 0 -0.4303 -2.6919 7.3537 C 0 0 -0.1464 -2.1866 5.9475 C 0 0 -0.1370 -0.7615 5.9773 O 0 0 0.1224 -0.2087 4.6915 C 0 0 0.0888 1.3063 4.7976 C 0 0 0.3361 1.8591 3.5095 O 0 0 0.2852 3.2860 3.5275 C 0 0 0.5429 3.7952 2.1185 C 0 0 -0.5637 3.4229 1.2956 O 0 0 -0.4181 3.9113 -0.0382 C 0 0 -1.5932 3.4157 -0.8656 C 0 0 -1.4427 2.0085 -1.0558 O 0 0 -2.4891 1.4643 -1.8607 C 0 0 -2.1993 -0.0113 -2.0865 C 0 0 -1.0162 -0.1149 -2.8787 O 0 0 -0.6815 -1.4714 -3.1716 C 0 0 0.6619 -1.4808 -3.8839 C 0 0 1.6622 -1.0871 -2.9430 O 0 0 2.9568 -1.0032 -3.5383 C 0 0 3.9402 -0.5270 -2.4792 C 0 0 3.5990 0.8141 -2.1309 O 0 0 4.5160 1.3838 -1.1951 C 0 0 4.0320 2.7891 -0.8715 C 0 0 4.1251 3.5672 -2.0636 O 0 0 3.4505 4.8198 -1.9544 C 0 0 3.4121 5.4507 -3.3379 C 0 0 2.6796 4.5709 -4.1900 O 0 0 2.5008 5.0971 -5.5034 C 0 0 1.9858 3.9691 -6.3841 C 0 0 0.6904 3.5831 -5.9231 O 0 0 0.2402 2.3903 -6.5567 C 0 0 -1.1416 2.0480 -6.0273 C 0 0 -1.5513 0.8086 -6.5941 O 0 0 -2.8698 0.4479 -6.1860 C 0 0 -3.2083 -0.9259 -6.7513 C 0 0 -3.3551 -0.8641 -8.2021 N 0 0 -1.8613 -9.9900 11.6034 H 0 0 -1.3830 -10.3729 9.9873 H 0 0 -0.4156 -8.3638 8.6950 H 0 0 -2.1258 -8.6683 8.2425 H 0 0 -0.3017 -6.6283 7.0196 H 0 0 -2.0135 -6.9042 6.5823 H 0 0 0.4200 -4.6108 7.6615 H 0 0 -1.3918 -2.3045 7.7099 H 0 0 0.3379 -2.3373 8.0493 H 0 0 0.8262 -2.5564 5.6018 H 0 0 -0.9185 -2.5365 5.2520 H 0 0 1.1037 -0.5381 4.3293 H 0 0 -0.6321 -0.5503 3.9726 H 0 0 -0.8898 1.6330 5.1696 H 0 0 0.8494 1.6506 5.5085 H 0 0 -0.7047 3.6063 3.8720 H 0 0 1.0543 3.6671 4.2078 H 0 0 0.6379 4.8864 2.1295 H 0 0 1.4572 3.3482 1.7121 H 0 0 -0.4095 5.0063 -0.0199 H 0 0 0.5230 3.5399 -0.4578 H 0 0 -2.5396 3.6096 -0.3488 H 0 0 -1.5935 3.9143 -1.8409 H 0 0 -3.4452 1.5846 -1.3405 H 0 0 -2.5215 1.9946 -2.8188 H 0 0 -2.0339 -0.5176 -1.1290 H 0 0 -3.0357 -0.4817 -2.6142 H 0 0 -0.6201 -2.0421 -2.2381 H 0 0 -1.4548 -1.8995 -3.8180 H 0 0 0.8874 -2.4881 -4.2494 H 0 0 0.6535 -0.7744 -4.7217 H 0 0 3.2510 -1.9912 -3.9081 H 0 0 2.9245 -0.2912 -4.3709 H 0 0 3.8749 -1.1548 -1.5838 H 0 0 4.9596 -0.5553 -2.8785 H 0 0 4.5393 0.7745 -0.2855 H 0 0 5.5135 1.4160 -1.6472 H 0 0 2.9903 2.7514 -0.5333 H 0 0 4.6554 3.2444 -0.0956 H 0 0 2.4274 4.6552 -1.5991 H 0 0 3.9864 5.4631 -1.2493 H 0 0 2.9192 6.4276 -3.2963 H 0 0 4.4275 5.5629 -3.7338 H 0 0 1.7776 5.9181 -5.4564 H 0 0 3.4554 5.4650 -5.8951 H 0 0 1.9112 4.3030 -7.4242 H 0 0 2.6658 3.1115 -6.3214 H 0 0 0.2037 2.5281 -7.6440 H 0 0 0.9338 1.5672 -6.3455 H 0 0 -1.1148 1.9703 -4.9344 H 0 0 -1.8508 2.8419 -6.2902 H 0 0 -2.9097 0.4043 -5.0923 H 0 0 -3.5869 1.2024 -6.5308 H 0 0 -2.4168 -1.6418 -6.5046 H 0 0 -4.1466 -1.2835 -6.3158 H 0 0 -2.4836 -0.5397 -8.6195 H 0 0 -3.5158 -1.8024 -8.5658 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 86 > 7.11471999999999 > 78.35613 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.8042 -6.1526 3.4149 N 0 0 -0.7766 -4.9603 4.1046 C 0 0 0.3755 -4.0773 3.6823 C 0 0 0.3121 -2.8668 4.4172 O 0 0 1.3222 -1.9556 4.0169 C 0 0 1.1841 -0.7082 4.8577 C 0 0 -0.0458 -0.0918 4.6979 N 0 0 2.1001 -0.3003 5.5676 O 0 0 -1.5957 -4.6466 4.9634 O 0 0 -0.4050 1.1364 5.3760 C 0 0 -0.7848 0.9024 6.8312 C 0 0 -1.2333 2.1415 7.3728 O 0 0 -1.5184 2.0506 8.7704 C 0 0 -2.1759 3.3553 9.1936 C 0 0 -3.4747 3.3876 8.6048 O 0 0 -4.0843 4.6757 8.6799 C 0 0 -5.4200 4.5898 7.9577 C 0 0 -5.1521 4.2535 6.5968 O 0 0 -6.3400 4.0072 5.8466 C 0 0 -5.9267 3.3691 4.5289 C 0 0 -5.4055 2.0703 4.8190 O 0 0 -4.9219 1.4116 3.6549 C 0 0 -4.4060 0.0399 4.0583 C 0 0 -3.9247 -0.6277 2.8978 O 0 0 -3.4516 -1.9416 3.1982 C 0 0 -2.9630 -2.5777 1.9071 C 0 0 -1.7867 -1.8897 1.4805 O 0 0 -1.2988 -2.3985 0.2438 C 0 0 -0.0782 -1.5928 -0.1664 C 0 0 0.3958 -2.0825 -1.4159 O 0 0 1.5253 -1.3474 -1.8744 C 0 0 1.9675 -1.9166 -3.2114 C 0 0 3.0785 -1.1622 -3.6834 O 0 0 3.5416 -1.6379 -4.9425 C 0 0 4.6993 -0.7662 -5.3990 C 0 0 5.1551 -1.2398 -6.6617 O 0 0 6.2333 -0.4510 -7.1665 C 0 0 6.6597 -1.0233 -8.5091 C 0 0 5.6177 -0.7813 -9.4557 O 0 0 5.9371 -1.3152 -10.7414 C 0 0 4.7859 -1.0142 -11.6881 C 0 0 4.7662 0.3907 -11.9452 O 0 0 3.7027 0.7520 -12.8258 C 0 0 3.7435 2.2558 -13.0706 C 0 0 4.9117 2.6203 -13.8666 N 0 0 -1.5255 -6.8428 3.5959 H 0 0 -0.1144 -6.3872 2.7081 H 0 0 1.3176 -4.5951 3.8931 H 0 0 0.2925 -3.8755 2.6089 H 0 0 2.3133 -2.3913 4.1828 H 0 0 1.2077 -1.6894 2.9613 H 0 0 -0.7323 -0.5109 4.0778 H 0 0 0.4353 1.8375 5.3143 H 0 0 -1.2409 1.5860 4.8287 H 0 0 -1.5900 0.1614 6.9002 H 0 0 0.0770 0.5354 7.4003 H 0 0 -2.1928 1.2061 8.9529 H 0 0 -0.5810 1.9027 9.3163 H 0 0 -2.2794 3.3998 10.2824 H 0 0 -1.5846 4.2080 8.8412 H 0 0 -4.2303 4.9550 9.7283 H 0 0 -3.4373 5.4094 8.1860 H 0 0 -6.0377 3.8057 8.4103 H 0 0 -5.9465 5.5485 8.0023 H 0 0 -6.9964 3.3270 6.4014 H 0 0 -6.8544 4.9573 5.6710 H 0 0 -6.7942 3.2715 3.8678 H 0 0 -5.1512 3.9691 4.0398 H 0 0 -5.7252 1.3096 2.9156 H 0 0 -4.1152 1.9960 3.1966 H 0 0 -3.6012 0.1429 4.7960 H 0 0 -5.2125 -0.5405 4.5225 H 0 0 -2.6362 -1.8743 3.9262 H 0 0 -4.2715 -2.5348 3.6169 H 0 0 -2.7234 -3.6326 2.0756 H 0 0 -3.7315 -2.4942 1.1302 H 0 0 -1.0343 -3.4574 0.3487 H 0 0 -2.0725 -2.3217 -0.5296 H 0 0 -0.3420 -0.5316 -0.2501 H 0 0 0.7056 -1.6839 0.5939 H 0 0 1.2667 -0.2875 -1.9864 H 0 0 2.3433 -1.4176 -1.1474 H 0 0 2.2469 -2.9708 -3.0966 H 0 0 1.1421 -1.8651 -3.9316 H 0 0 3.8683 -2.6810 -4.8549 H 0 0 2.7328 -1.6014 -5.6824 H 0 0 4.3721 0.2772 -5.4813 H 0 0 5.5124 -0.8060 -4.6644 H 0 0 5.8970 0.5855 -7.2827 H 0 0 7.0713 -0.4915 -6.4624 H 0 0 7.5767 -0.5301 -8.8490 H 0 0 6.8285 -2.1030 -8.4268 H 0 0 6.8617 -0.8521 -11.1040 H 0 0 6.0738 -2.3986 -10.6575 H 0 0 4.9325 -1.5506 -12.6317 H 0 0 3.8324 -1.3115 -11.2372 H 0 0 3.7891 0.1985 -13.7686 H 0 0 2.7479 0.4909 -12.3548 H 0 0 2.8379 2.5691 -13.6001 H 0 0 3.7898 2.7919 -12.1170 H 0 0 4.8726 2.1488 -14.7693 H 0 0 4.8864 3.6197 -14.0646 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 87 > 7.16455999999999 > 78.40597 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.8345 -5.2641 7.2745 N 0 0 -0.4231 -5.8071 7.4007 C 0 0 -0.7831 -6.1646 8.8193 C 0 0 -1.3061 -4.9810 9.4005 O 0 0 -1.8101 -5.2147 10.7057 C 0 0 -2.2989 -3.8965 11.2656 C 0 0 -3.1438 -4.0766 12.3511 N 0 0 -1.9730 -2.8117 10.7902 O 0 0 -1.1976 -5.9784 6.4628 O 0 0 -3.8086 -2.9757 13.0324 C 0 0 -5.1183 -2.6146 12.3416 C 0 0 -4.8128 -1.9742 11.1054 O 0 0 -5.9608 -1.8036 10.2772 C 0 0 -5.4992 -1.1856 8.9668 C 0 0 -4.6520 -2.1271 8.3053 O 0 0 -4.1431 -1.6154 7.0795 C 0 0 -3.1885 -2.6374 6.4851 C 0 0 -2.6945 -2.1311 5.2500 O 0 0 -1.7622 -3.0266 4.6435 C 0 0 -1.3200 -2.4311 3.3166 C 0 0 -0.5264 -1.2737 3.5817 O 0 0 -0.1131 -0.6322 2.3801 C 0 0 0.7320 0.5781 2.7387 C 0 0 1.1205 1.2338 1.5364 O 0 0 1.9362 2.3768 1.7958 C 0 0 2.2776 3.0356 0.4686 C 0 0 3.1521 2.1698 -0.2561 O 0 0 3.5166 2.7224 -1.5164 C 0 0 4.4334 1.7438 -2.2304 C 0 0 4.7989 2.2970 -3.4899 O 0 0 5.6592 1.4235 -4.2225 C 0 0 6.0002 2.0849 -5.5484 C 0 0 4.8195 2.1234 -6.3507 O 0 0 5.0588 2.7336 -7.6142 C 0 0 3.7586 2.7490 -8.3993 C 0 0 3.9945 3.3597 -9.6632 O 0 0 2.8098 3.4150 -10.4502 C 0 0 3.1379 4.0691 -11.7813 C 0 0 1.9512 4.1246 -12.5651 O 0 0 2.1860 4.7205 -13.8415 C 0 0 0.8749 4.7391 -14.6111 C 0 0 0.5260 3.3939 -14.9409 O 0 0 -0.7044 3.3274 -15.6613 C 0 0 -0.9982 1.8642 -15.9633 C 0 0 -2.2523 1.7298 -16.6896 N 0 0 1.1897 -4.9782 6.3682 H 0 0 1.4481 -5.1214 8.0702 H 0 0 -1.5353 -6.9608 8.8042 H 0 0 0.0999 -6.5058 9.3701 H 0 0 -2.6393 -5.9294 10.6614 H 0 0 -1.0182 -5.5977 11.3587 H 0 0 -3.3430 -5.0186 12.6748 H 0 0 -3.9992 -3.3058 14.0581 H 0 0 -3.1287 -2.1173 13.0504 H 0 0 -5.7189 -3.5150 12.1666 H 0 0 -5.6893 -1.9175 12.9640 H 0 0 -6.4210 -2.7805 10.0909 H 0 0 -6.6778 -1.1450 10.7782 H 0 0 -6.3621 -0.9612 8.3310 H 0 0 -4.9328 -0.2676 9.1604 H 0 0 -4.9673 -1.4178 6.3840 H 0 0 -3.6149 -0.6696 7.2506 H 0 0 -2.3594 -2.8230 7.1787 H 0 0 -3.7085 -3.5890 6.3225 H 0 0 -0.9027 -3.1546 5.3107 H 0 0 -2.2470 -3.9936 4.4721 H 0 0 -0.7189 -3.1603 2.7629 H 0 0 -2.1928 -2.1419 2.7202 H 0 0 0.4687 -1.3256 1.7610 H 0 0 -0.9887 -0.3184 1.7992 H 0 0 0.1568 1.2629 3.3734 H 0 0 1.6180 0.2626 3.3026 H 0 0 1.3838 3.0808 2.4275 H 0 0 2.8495 2.0562 2.3096 H 0 0 1.3679 3.2017 -0.1195 H 0 0 2.7818 3.9915 0.6474 H 0 0 2.6214 2.9068 -2.1224 H 0 0 4.0289 3.6815 -1.3747 H 0 0 5.3285 1.5580 -1.6248 H 0 0 3.9199 0.7852 -2.3724 H 0 0 6.5750 1.2515 -3.6467 H 0 0 5.1444 0.4711 -4.3924 H 0 0 6.3567 3.1080 -5.3837 H 0 0 6.7705 1.5036 -6.0664 H 0 0 5.4256 3.7578 -7.4770 H 0 0 5.8241 2.1742 -8.1655 H 0 0 3.3916 1.7248 -8.5369 H 0 0 2.9938 3.3072 -7.8460 H 0 0 2.4181 2.4042 -10.6163 H 0 0 2.0364 3.9924 -9.9295 H 0 0 3.5300 5.0799 -11.6167 H 0 0 3.9099 3.4907 -12.3027 H 0 0 2.5493 5.7442 -13.7012 H 0 0 2.9367 4.1318 -14.3807 H 0 0 0.0792 5.1773 -13.9982 H 0 0 0.9933 5.3182 -15.5333 H 0 0 -1.5068 3.7609 -15.0524 H 0 0 -0.6126 3.9009 -16.5914 H 0 0 -0.1775 1.4308 -16.5464 H 0 0 -1.0492 1.2948 -15.0285 H 0 0 -2.1930 2.2319 -17.5746 H 0 0 -2.4031 0.7501 -16.9266 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 88 > 7.16866 > 78.41007 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.2196 -9.0093 14.0172 N 0 0 0.0915 -8.3406 13.5943 C 0 0 -0.1620 -8.5177 12.1143 C 0 0 -1.3296 -7.7946 11.7620 O 0 0 -1.6227 -7.9135 10.3789 C 0 0 -2.8706 -7.1010 10.1332 C 0 0 -2.6140 -5.7420 10.0581 N 0 0 -3.9746 -7.6275 10.0178 O 0 0 -0.6278 -7.6754 14.3339 O 0 0 -3.6506 -4.7535 9.8139 C 0 0 -3.8779 -4.5407 8.3234 C 0 0 -2.7209 -3.9145 7.7696 O 0 0 -2.8675 -3.6664 6.3756 C 0 0 -1.5908 -3.0218 5.8631 C 0 0 -1.7367 -2.7532 4.4727 O 0 0 -0.5612 -2.1536 3.9262 C 0 0 -0.8069 -1.8578 2.4553 C 0 0 -1.7779 -0.8148 2.3628 O 0 0 -2.0118 -0.4269 1.0137 C 0 0 -3.0781 0.6550 0.9989 C 0 0 -3.2729 1.0857 -0.3433 O 0 0 -4.2820 2.0923 -0.4358 C 0 0 -4.3537 2.5674 -1.8781 C 0 0 -3.1528 3.2824 -2.1700 O 0 0 -3.1344 3.7708 -3.5115 C 0 0 -1.8141 4.4910 -3.7345 C 0 0 -0.7669 3.5198 -3.7344 O 0 0 0.5145 4.1248 -3.8650 C 0 0 1.5695 3.0320 -3.8848 C 0 0 2.8529 3.6410 -3.9758 O 0 0 3.8967 2.6700 -4.0583 C 0 0 5.2256 3.3979 -4.1924 C 0 0 5.2189 4.0995 -5.4339 O 0 0 6.4830 4.6925 -5.7330 C 0 0 6.3188 5.5027 -7.0094 C 0 0 5.9929 4.5986 -8.0641 O 0 0 5.5471 5.2727 -9.2400 C 0 0 5.0032 4.2273 -10.2011 C 0 0 3.8811 3.6052 -9.5744 O 0 0 3.2297 2.6676 -10.4292 C 0 0 2.2062 1.9079 -9.5991 C 0 0 1.1937 2.8202 -9.1721 O 0 0 0.2342 2.1860 -8.3265 C 0 0 -0.7897 3.2298 -7.9027 C 0 0 -1.8061 2.6342 -7.0484 N 0 0 1.5112 -8.9781 14.9885 H 0 0 1.7973 -9.5533 13.3843 H 0 0 0.7010 -8.1348 11.5582 H 0 0 -0.3007 -9.5838 11.9027 H 0 0 -0.7963 -7.5294 9.7707 H 0 0 -1.8163 -8.9585 10.1141 H 0 0 -1.6606 -5.4093 10.1687 H 0 0 -4.5765 -5.0911 10.2907 H 0 0 -3.3201 -3.8261 10.2925 H 0 0 -4.0609 -5.4944 7.8152 H 0 0 -4.7437 -3.8851 8.1779 H 0 0 -3.0546 -4.6050 5.8405 H 0 0 -3.7218 -3.0023 6.1978 H 0 0 -1.3968 -2.0907 6.4090 H 0 0 -0.7394 -3.6922 6.0317 H 0 0 -0.3439 -1.2263 4.4684 H 0 0 0.2792 -2.8482 4.0307 H 0 0 0.1257 -1.5305 1.9832 H 0 0 -1.1889 -2.7479 1.9431 H 0 0 -1.0857 -0.0482 0.5649 H 0 0 -2.3437 -1.2883 0.4218 H 0 0 -4.0154 0.2634 1.4122 H 0 0 -2.7634 1.4994 1.6238 H 0 0 -5.2437 1.6645 -0.1335 H 0 0 -4.0239 2.9271 0.2258 H 0 0 -4.4389 1.7132 -2.5591 H 0 0 -5.2130 3.2336 -2.0091 H 0 0 -3.2329 2.9271 -4.2033 H 0 0 -3.9680 4.4666 -3.6542 H 0 0 -1.8265 5.0058 -4.7011 H 0 0 -1.6364 5.2157 -2.9318 H 0 0 0.5650 4.7108 -4.7905 H 0 0 0.6969 4.8068 -3.0259 H 0 0 1.5045 2.4269 -2.9726 H 0 0 1.4006 2.3677 -4.7410 H 0 0 3.8954 2.0552 -3.1520 H 0 0 3.7260 2.0350 -4.9352 H 0 0 5.3528 4.1206 -3.3791 H 0 0 6.0483 2.6749 -4.1778 H 0 0 6.7922 5.3453 -4.9098 H 0 0 7.2226 3.8970 -5.8749 H 0 0 5.5078 6.2288 -6.8810 H 0 0 7.2470 6.0272 -7.2578 H 0 0 4.7514 5.9797 -8.9782 H 0 0 6.3867 5.8124 -9.6895 H 0 0 4.6912 4.7018 -11.1375 H 0 0 5.7622 3.4642 -10.4059 H 0 0 2.7404 3.2141 -11.2427 H 0 0 3.9634 1.9671 -10.8424 H 0 0 1.7495 1.1154 -10.2014 H 0 0 2.6894 1.4694 -8.7184 H 0 0 -0.2521 1.3718 -8.8769 H 0 0 0.7409 1.7699 -7.4474 H 0 0 -0.2908 4.0519 -7.3767 H 0 0 -1.2617 3.6688 -8.7888 H 0 0 -1.3714 2.2664 -6.2028 H 0 0 -2.4562 3.3570 -6.7424 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 89 > 7.17806 > 78.41947 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.5025 -7.5776 3.1453 N 0 0 0.3492 -6.3176 3.6813 C 0 0 0.4926 -6.3103 5.1864 C 0 0 0.3278 -4.9820 5.6543 O 0 0 0.4741 -4.8984 7.0620 C 0 0 0.2884 -3.4579 7.4909 C 0 0 0.4822 -3.3032 8.8556 N 0 0 0.0011 -2.5582 6.7061 O 0 0 0.1228 -5.3126 3.0136 O 0 0 0.3636 -2.0247 9.5374 C 0 0 -1.0398 -1.8155 10.0895 C 0 0 -1.9318 -1.5558 9.0066 O 0 0 -3.2715 -1.3563 9.4584 C 0 0 -4.1461 -1.0610 8.2504 C 0 0 -3.7840 0.2208 7.7351 O 0 0 -4.5745 0.5799 6.6074 C 0 0 -4.1119 1.9359 6.1019 C 0 0 -4.9020 2.2973 4.9746 O 0 0 -4.4963 3.5460 4.4245 C 0 0 -5.3728 3.8561 3.2231 C 0 0 -4.9407 5.0842 2.6472 O 0 0 -5.7158 5.4309 1.4989 C 0 0 -5.1527 6.7120 0.9040 C 0 0 -3.8636 6.4248 0.3612 O 0 0 -3.2875 7.5651 -0.2767 C 0 0 -1.9073 7.1803 -0.7856 C 0 0 -2.0634 6.2293 -1.8396 O 0 0 -0.8076 5.7873 -2.3434 C 0 0 -1.0557 4.7363 -3.4122 C 0 0 0.1993 4.2657 -3.8914 O 0 0 0.0407 3.2362 -4.8618 C 0 0 1.4164 2.7628 -5.2994 C 0 0 1.2580 1.7079 -6.2420 O 0 0 2.5133 1.1945 -6.6746 C 0 0 2.2659 0.0497 -7.6425 C 0 0 3.5223 -0.4714 -8.0625 O 0 0 3.3670 -1.5708 -8.9609 C 0 0 4.7489 -2.0630 -9.3610 C 0 0 5.3608 -2.6696 -8.2217 O 0 0 6.6785 -3.1360 -8.5151 C 0 0 7.2582 -3.7667 -7.2588 C 0 0 6.5639 -4.9884 -7.0031 O 0 0 7.0537 -5.6396 -5.8312 C 0 0 6.2899 -6.9425 -5.6258 C 0 0 6.6331 -7.9137 -6.6605 N 0 0 0.4326 -7.7305 2.1446 H 0 0 0.6886 -8.3930 3.7204 H 0 0 -0.2758 -6.9601 5.6198 H 0 0 1.4892 -6.6826 5.4489 H 0 0 -0.2850 -5.5143 7.5571 H 0 0 1.4759 -5.2311 7.3560 H 0 0 0.7101 -4.1171 9.4192 H 0 0 1.0909 -2.0372 10.3550 H 0 0 0.6277 -1.2254 8.8369 H 0 0 -1.3754 -2.6998 10.6437 H 0 0 -1.0384 -0.9503 10.7620 H 0 0 -3.6226 -2.2652 9.9587 H 0 0 -3.2939 -0.5150 10.1602 H 0 0 -3.9917 -1.8174 7.4726 H 0 0 -5.1998 -1.0469 8.5492 H 0 0 -4.4680 -0.1708 5.8151 H 0 0 -5.6338 0.6243 6.8872 H 0 0 -4.2172 2.6881 6.8929 H 0 0 -3.0521 1.8886 5.8235 H 0 0 -4.5926 4.3398 5.1748 H 0 0 -3.4444 3.5000 4.1179 H 0 0 -5.2976 3.0464 2.4873 H 0 0 -6.4220 3.9315 3.5326 H 0 0 -5.6605 4.6175 0.7664 H 0 0 -6.7571 5.5856 1.8012 H 0 0 -5.8122 7.0711 0.1065 H 0 0 -5.0517 7.4823 1.6766 H 0 0 -3.9301 7.8718 -1.1096 H 0 0 -3.2027 8.3833 0.4465 H 0 0 -1.3903 8.0655 -1.1711 H 0 0 -1.3184 6.7302 0.0216 H 0 0 -0.2520 6.6326 -2.7667 H 0 0 -0.2030 5.3599 -1.5344 H 0 0 -1.6360 3.9067 -2.9904 H 0 0 -1.6371 5.1667 -4.2363 H 0 0 -0.5241 2.3981 -4.4360 H 0 0 -0.5198 3.6138 -5.7253 H 0 0 1.9739 3.5924 -5.7503 H 0 0 1.9841 2.4110 -4.4295 H 0 0 3.0946 1.9838 -7.1661 H 0 0 3.0934 0.8371 -5.8152 H 0 0 1.6759 -0.7338 -7.1519 H 0 0 1.6958 0.4063 -8.5086 H 0 0 2.8077 -2.3687 -8.4596 H 0 0 2.8199 -1.2369 -9.8492 H 0 0 4.6616 -2.8059 -10.1612 H 0 0 5.3684 -1.2250 -9.6998 H 0 0 6.6278 -3.8727 -9.3247 H 0 0 7.2997 -2.2885 -8.8242 H 0 0 8.3215 -3.9820 -7.4098 H 0 0 7.1343 -3.0955 -6.4015 H 0 0 8.1302 -5.8268 -5.9256 H 0 0 6.8882 -4.9859 -4.9670 H 0 0 6.5337 -7.3635 -4.6450 H 0 0 5.2114 -6.7575 -5.6648 H 0 0 7.6311 -8.1171 -6.6229 H 0 0 6.1545 -8.7929 -6.4694 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 90 > 7.31526 > 78.55667 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.4974 -10.2398 14.3401 N 0 0 -0.5114 -8.8640 14.2674 C 0 0 -0.7607 -8.3636 12.8625 C 0 0 -0.7647 -6.9460 12.8795 O 0 0 -0.9985 -6.4038 11.5904 C 0 0 -0.9898 -4.8930 11.6897 C 0 0 -1.2262 -4.2966 10.4600 N 0 0 -0.7968 -4.2925 12.7435 O 0 0 -0.3411 -8.1256 15.2332 O 0 0 -1.2766 -2.8592 10.2834 C 0 0 -2.6589 -2.3030 10.5888 C 0 0 -2.6301 -0.8920 10.3865 O 0 0 -3.8961 -0.2928 10.6661 C 0 0 -3.7767 1.2083 10.4569 C 0 0 -3.6233 1.4621 9.0597 O 0 0 -3.5105 2.8598 8.7877 C 0 0 -3.3739 3.0518 7.2857 C 0 0 -2.0977 2.5567 6.8781 O 0 0 -1.8907 2.7248 5.4798 C 0 0 -0.5190 2.1805 5.1192 C 0 0 -0.3107 2.3642 3.7232 O 0 0 0.9629 1.8707 3.3063 C 0 0 1.1047 2.1155 1.8125 C 0 0 0.1856 1.2643 1.1270 O 0 0 0.2306 1.4635 -0.2816 C 0 0 -0.7665 0.5233 -0.9366 C 0 0 -0.7372 0.7348 -2.3439 O 0 0 -1.6433 -0.1317 -3.0276 C 0 0 -1.5699 0.1709 -4.5157 C 0 0 -0.2927 -0.2456 -5.0002 O 0 0 -0.1580 -0.0127 -6.3979 C 0 0 1.2247 -0.4635 -6.8369 C 0 0 1.3494 -0.2472 -8.2382 O 0 0 2.6344 -0.6379 -8.7234 C 0 0 2.6722 -0.3988 -10.2243 C 0 0 2.6526 1.0099 -10.4584 O 0 0 2.6532 1.3130 -11.8491 C 0 0 2.6365 2.8225 -12.0187 C 0 0 2.6200 3.1235 -13.4097 O 0 0 2.6161 4.5315 -13.6476 C 0 0 2.5834 4.7641 -15.1497 C 0 0 3.8335 4.3452 -15.6989 O 0 0 3.8757 4.5237 -17.1144 C 0 0 5.2338 4.0478 -17.6117 C 0 0 5.3330 4.1929 -19.0564 N 0 0 -0.3411 -10.7132 15.2236 H 0 0 -0.6408 -10.8279 13.5254 H 0 0 0.0374 -8.7310 12.2078 H 0 0 -1.7305 -8.7400 12.5184 H 0 0 -0.2083 -6.7187 10.8997 H 0 0 -1.9755 -6.7295 11.2160 H 0 0 -1.3834 -4.8811 9.6442 H 0 0 -0.5271 -2.3873 10.9291 H 0 0 -0.9952 -2.6385 9.2481 H 0 0 -3.4050 -2.7567 9.9257 H 0 0 -2.9378 -2.5213 11.6264 H 0 0 -4.6498 -0.7148 9.9919 H 0 0 -4.1722 -0.4997 11.7057 H 0 0 -4.6844 1.7051 10.8161 H 0 0 -2.9041 1.6003 10.9916 H 0 0 -4.4107 3.3712 9.1452 H 0 0 -2.6296 3.2562 9.3052 H 0 0 -4.1588 2.4995 6.7567 H 0 0 -3.4427 4.1174 7.0415 H 0 0 -2.6652 2.1914 4.9158 H 0 0 -1.9538 3.7867 5.2133 H 0 0 0.2557 2.7066 5.6897 H 0 0 -0.4591 1.1157 5.3746 H 0 0 1.7525 2.4037 3.8468 H 0 0 1.0222 0.7987 3.5256 H 0 0 0.8753 3.1604 1.5746 H 0 0 2.1244 1.8781 1.4909 H 0 0 -0.0193 2.5032 -0.5246 H 0 0 1.2400 1.2637 -0.6606 H 0 0 -0.5089 -0.5169 -0.7038 H 0 0 -1.7738 0.7142 -0.5473 H 0 0 -1.3587 -1.1723 -2.8352 H 0 0 -2.6606 0.0470 -2.6629 H 0 0 -2.3554 -0.3793 -5.0449 H 0 0 -1.6876 1.2459 -4.6929 H 0 0 -0.9262 -0.5684 -6.9489 H 0 0 -0.2919 1.0529 -6.6194 H 0 0 1.9927 0.1022 -6.2958 H 0 0 1.3647 -1.5260 -6.6046 H 0 0 3.4042 -0.0413 -8.2213 H 0 0 2.7935 -1.7009 -8.5130 H 0 0 3.5906 -0.8215 -10.6457 H 0 0 1.7999 -0.8564 -10.7046 H 0 0 3.5450 0.8916 -12.3283 H 0 0 1.7731 0.8722 -12.3325 H 0 0 1.7507 3.2456 -11.5299 H 0 0 3.5227 3.2625 -11.5458 H 0 0 1.7282 4.9747 -13.1840 H 0 0 3.5201 4.9718 -13.2122 H 0 0 1.7759 4.1821 -15.6080 H 0 0 2.4361 5.8293 -15.3578 H 0 0 3.0721 3.9400 -17.5793 H 0 0 3.7295 5.5842 -17.3517 H 0 0 6.0319 4.6164 -17.1208 H 0 0 5.3843 2.9985 -17.3340 H 0 0 5.2267 5.1739 -19.3119 H 0 0 6.2657 3.9178 -19.3613 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 91 > 7.31831 > 78.55972 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.8440 0.0525 5.7335 N 0 0 -0.2357 -0.3980 4.5846 C 0 0 0.4400 -1.7348 4.7491 C 0 0 -0.5834 -2.7141 4.6712 O 0 0 -0.0525 -4.0294 4.6655 C 0 0 -1.2065 -5.0084 4.6384 C 0 0 -0.7986 -6.2791 4.2592 N 0 0 -2.3578 -4.6856 4.9198 O 0 0 -0.2361 0.2129 3.5188 O 0 0 -1.7197 -7.3935 4.0918 C 0 0 -2.3064 -7.4152 2.6854 C 0 0 -3.2210 -6.3292 2.5632 O 0 0 -3.6681 -6.1376 1.2227 C 0 0 -4.5615 -4.9073 1.2061 C 0 0 -3.7583 -3.7750 1.5425 O 0 0 -4.5233 -2.5780 1.6119 C 0 0 -3.6085 -1.4473 2.0515 C 0 0 -4.3665 -0.2441 2.1119 O 0 0 -3.5713 0.8593 2.5309 C 0 0 -4.4336 2.1096 2.5348 C 0 0 -3.6291 3.2161 2.9280 O 0 0 -4.3780 4.4318 2.9525 C 0 0 -3.4442 5.5660 3.3439 C 0 0 -2.5217 5.7781 2.2747 O 0 0 -1.6225 6.8519 2.5547 C 0 0 -0.6637 6.9885 1.3828 C 0 0 0.1999 5.8514 1.3753 O 0 0 1.1016 5.8772 0.2743 C 0 0 1.9903 4.6474 0.3491 C 0 0 2.8786 4.6530 -0.7635 O 0 0 3.7542 3.5250 -0.7431 C 0 0 4.6364 3.5709 -1.9805 C 0 0 3.8195 3.3240 -3.1256 O 0 0 4.5931 3.2543 -4.3236 C 0 0 3.6517 3.0102 -5.4923 C 0 0 3.0770 1.7114 -5.3439 O 0 0 2.2418 1.3699 -6.4505 C 0 0 1.5955 0.0231 -6.1671 C 0 0 2.6152 -0.9762 -6.1525 O 0 0 2.0779 -2.2789 -5.9190 C 0 0 3.2329 -3.2633 -5.8232 C 0 0 3.9426 -3.0029 -4.6112 O 0 0 5.0578 -3.8781 -4.4483 C 0 0 5.7531 -3.5572 -3.1305 C 0 0 6.4018 -2.2510 -3.1943 N 0 0 -1.3351 0.9403 5.7494 H 0 0 -0.8350 -0.4799 6.5975 H 0 0 1.1694 -1.8654 3.9422 H 0 0 0.9500 -1.7888 5.7169 H 0 0 0.5750 -4.1721 3.7790 H 0 0 0.5339 -4.2083 5.5733 H 0 0 0.1826 -6.4459 4.0560 H 0 0 -1.1485 -8.3081 4.2775 H 0 0 -2.5124 -7.3046 4.8421 H 0 0 -1.5095 -7.3277 1.9375 H 0 0 -2.8507 -8.3515 2.5218 H 0 0 -2.8015 -5.9821 0.5702 H 0 0 -4.2265 -7.0202 0.8943 H 0 0 -4.9924 -4.7658 0.2094 H 0 0 -5.3635 -5.0121 1.9455 H 0 0 -4.9607 -2.3536 0.6319 H 0 0 -5.3456 -2.6912 2.3285 H 0 0 -3.1781 -1.6744 3.0346 H 0 0 -2.7803 -1.3378 1.3410 H 0 0 -3.1742 0.6765 3.5362 H 0 0 -2.7201 0.9934 1.8525 H 0 0 -4.8491 2.2807 1.5345 H 0 0 -5.2725 1.9849 3.2298 H 0 0 -4.8018 4.6142 1.9585 H 0 0 -5.1846 4.3432 3.6881 H 0 0 -4.0219 6.4814 3.5114 H 0 0 -2.8878 5.3073 4.2517 H 0 0 -2.1947 7.7777 2.6780 H 0 0 -1.0717 6.6308 3.4759 H 0 0 -1.2191 7.0272 0.4390 H 0 0 -0.0620 7.8966 1.4963 H 0 0 0.5447 5.8809 -0.6704 H 0 0 1.7144 6.7859 0.3068 H 0 0 2.5583 4.6534 1.2870 H 0 0 1.3752 3.7395 0.3364 H 0 0 4.3754 3.5679 0.1581 H 0 0 3.1578 2.6055 -0.7369 H 0 0 5.1060 4.5556 -2.0831 H 0 0 5.4093 2.7978 -1.9100 H 0 0 5.1287 4.1989 -4.4666 H 0 0 5.3114 2.4311 -4.2378 H 0 0 2.8487 3.7557 -5.4977 H 0 0 4.2091 3.0601 -6.4339 H 0 0 1.4669 2.1339 -6.5753 H 0 0 2.8567 1.3161 -7.3558 H 0 0 1.0978 0.0398 -5.1909 H 0 0 0.8659 -0.2118 -6.9494 H 0 0 1.5047 -2.2735 -4.9849 H 0 0 1.4228 -2.5509 -6.7535 H 0 0 2.8478 -4.2884 -5.8019 H 0 0 3.9132 -3.1400 -6.6733 H 0 0 4.6988 -4.9135 -4.4231 H 0 0 5.7488 -3.7675 -5.2926 H 0 0 5.0265 -3.5522 -2.3109 H 0 0 6.5105 -4.3180 -2.9175 H 0 0 5.7046 -1.5333 -3.3894 H 0 0 6.7969 -2.0255 -2.2822 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 92 > 7.3314 > 78.57281 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.9605 -5.7744 13.3726 N 0 0 -2.3270 -5.6419 12.1563 C 0 0 -0.9184 -6.1906 12.1782 C 0 0 -0.3526 -6.0356 10.8878 O 0 0 0.9676 -6.5525 10.8279 C 0 0 1.4475 -6.2991 9.4205 C 0 0 1.0603 -7.2933 8.5369 N 0 0 2.0946 -5.2956 9.1299 O 0 0 -2.8458 -5.1365 11.1651 O 0 0 1.3778 -7.2625 7.1187 C 0 0 0.2601 -6.6152 6.3119 C 0 0 0.2390 -5.2150 6.5856 O 0 0 -0.7840 -4.5486 5.8552 C 0 0 -0.7624 -3.0745 6.2216 C 0 0 -1.7729 -2.4066 5.4744 O 0 0 -1.8226 -1.0118 5.7767 C 0 0 -2.9020 -0.3749 4.9160 C 0 0 -2.4621 -0.3935 3.5576 O 0 0 -3.4353 0.1584 2.6782 C 0 0 -2.8882 0.1121 1.2621 C 0 0 -3.8652 0.6482 0.3769 O 0 0 -3.4073 0.6539 -0.9705 C 0 0 -4.5015 1.2250 -1.8558 C 0 0 -4.0279 1.2510 -3.1968 O 0 0 -4.9994 1.7854 -4.0968 C 0 0 -4.3805 1.8307 -5.4846 C 0 0 -3.3472 2.8156 -5.4748 O 0 0 -2.6339 2.8541 -6.7051 C 0 0 -1.5349 3.8949 -6.5848 C 0 0 -0.7451 3.8729 -7.7686 O 0 0 0.3992 4.7096 -7.6450 C 0 0 1.2420 4.5889 -8.9029 C 0 0 2.4612 5.2856 -8.6803 O 0 0 3.3527 5.1992 -9.7922 C 0 0 4.7111 5.6980 -9.3245 C 0 0 5.2125 4.7452 -8.3868 O 0 0 6.3704 5.2108 -7.6966 C 0 0 6.7687 4.1444 -6.6877 C 0 0 5.7179 4.0282 -5.7267 O 0 0 5.9895 3.0202 -4.7533 C 0 0 4.7725 2.8906 -3.8499 C 0 0 3.7111 2.3029 -4.6054 O 0 0 2.5194 2.1677 -3.8309 C 0 0 1.4616 1.4974 -4.6980 C 0 0 0.2175 1.3303 -3.9604 N 0 0 -3.9126 -5.4487 13.5021 H 0 0 -2.5080 -6.1969 14.1769 H 0 0 -0.3314 -5.6335 12.9170 H 0 0 -0.9540 -7.2514 12.4511 H 0 0 1.6227 -6.0266 11.5307 H 0 0 0.9763 -7.6247 11.0521 H 0 0 0.5102 -8.0759 8.8784 H 0 0 2.3187 -6.7193 6.9807 H 0 0 1.5158 -8.3014 6.8033 H 0 0 0.4500 -6.7661 5.2432 H 0 0 -0.7092 -7.0578 6.5698 H 0 0 -0.6192 -4.6711 4.7781 H 0 0 -1.7636 -4.9790 6.0956 H 0 0 -0.9420 -2.9529 7.2966 H 0 0 0.2211 -2.6457 5.9953 H 0 0 -2.0655 -0.8810 6.8365 H 0 0 -0.8473 -0.5608 5.5618 H 0 0 -3.8386 -0.9376 5.0000 H 0 0 -3.0642 0.6623 5.2281 H 0 0 -4.3685 -0.4145 2.7389 H 0 0 -3.6583 1.1942 2.9608 H 0 0 -1.9605 0.6938 1.2004 H 0 0 -2.6540 -0.9224 0.9837 H 0 0 -2.4988 1.2620 -1.0581 H 0 0 -3.1599 -0.3652 -1.2915 H 0 0 -5.4047 0.6073 -1.7843 H 0 0 -4.7604 2.2381 -1.5254 H 0 0 -5.8829 1.1384 -4.1001 H 0 0 -5.2789 2.7936 -3.7707 H 0 0 -3.9516 0.8552 -5.7404 H 0 0 -5.1361 2.1095 -6.2264 H 0 0 -2.1958 1.8718 -6.9194 H 0 0 -3.3101 3.1089 -7.5296 H 0 0 -1.9698 4.8915 -6.4438 H 0 0 -0.9151 3.6765 -5.7070 H 0 0 0.0916 5.7515 -7.4958 H 0 0 0.9931 4.4098 -6.7728 H 0 0 1.4438 3.5326 -9.1172 H 0 0 0.7107 5.0136 -9.7624 H 0 0 3.4287 4.1586 -10.1281 H 0 0 2.9703 5.8246 -10.6052 H 0 0 5.4062 5.7711 -10.1670 H 0 0 4.6089 6.6757 -8.8399 H 0 0 7.1806 5.3796 -8.4135 H 0 0 6.1308 6.1469 -7.1800 H 0 0 6.9024 3.1801 -7.1909 H 0 0 7.6970 4.4299 -6.1820 H 0 0 6.1892 2.0689 -5.2592 H 0 0 6.8643 3.3180 -4.1656 H 0 0 5.0089 2.2436 -2.9984 H 0 0 4.4562 3.8762 -3.4903 H 0 0 2.7275 1.5585 -2.9432 H 0 0 2.1812 3.1606 -3.5113 H 0 0 1.2868 2.0923 -5.6013 H 0 0 1.8242 0.5205 -5.0371 H 0 0 -0.1350 2.2409 -3.6686 H 0 0 -0.4911 0.9349 -4.5774 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 93 > 7.35766 > 78.59907 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.8054 -8.2713 9.4792 N 0 0 1.3981 -7.0681 8.9456 C 0 0 0.8703 -6.1200 9.9986 C 0 0 0.5035 -4.9017 9.3726 O 0 0 -0.0301 -3.9725 10.3012 C 0 0 -0.3693 -2.6892 9.5722 C 0 0 -0.8927 -1.7352 10.4331 N 0 0 -0.1927 -2.5385 8.3664 O 0 0 1.4556 -6.7949 7.7502 O 0 0 -1.3049 -0.4118 9.9954 C 0 0 -2.7833 -0.3760 9.6312 C 0 0 -2.9833 -1.1120 8.4256 O 0 0 -4.3425 -1.0669 7.9912 C 0 0 -4.4724 -1.9129 6.7343 C 0 0 -3.7399 -1.2790 5.6853 O 0 0 -3.8341 -2.0043 4.4587 C 0 0 -2.9631 -1.3089 3.4250 C 0 0 -3.5536 -0.0484 3.1056 O 0 0 -2.7551 0.6860 2.1843 C 0 0 -3.4401 2.0087 1.8862 C 0 0 -2.6107 2.7558 1.0039 O 0 0 -3.1880 4.0174 0.6659 C 0 0 -2.2062 4.7620 -0.2250 C 0 0 -2.1435 4.0943 -1.4858 O 0 0 -1.1432 4.6594 -2.3335 C 0 0 -1.1666 3.9256 -3.6643 C 0 0 -0.7538 2.5758 -3.4461 O 0 0 -0.6823 1.8431 -4.6691 C 0 0 -0.3479 0.3945 -4.3516 C 0 0 0.9817 0.3324 -3.8337 O 0 0 1.4089 -1.0172 -3.6458 C 0 0 2.8187 -1.0150 -3.0756 C 0 0 3.6861 -0.4030 -4.0282 O 0 0 5.0635 -0.6366 -3.7357 C 0 0 5.8988 0.2385 -4.6568 C 0 0 5.6020 -0.1164 -6.0061 O 0 0 6.3219 0.6821 -6.9455 C 0 0 5.6484 0.5275 -8.2998 C 0 0 4.3694 1.1583 -8.2182 O 0 0 3.6295 1.0404 -9.4268 C 0 0 2.2864 1.7231 -9.2278 C 0 0 1.5248 1.6051 -10.4240 O 0 0 0.2467 2.2283 -10.2970 C 0 0 -0.5022 2.0495 -11.6100 C 0 0 -1.8218 2.6587 -11.5361 N 0 0 2.1816 -9.0035 8.8863 H 0 0 1.7485 -8.4718 10.4727 H 0 0 -0.0024 -6.5763 10.4790 H 0 0 1.6557 -5.9404 10.7413 H 0 0 -0.9435 -4.3757 10.7529 H 0 0 0.7080 -3.7525 11.0807 H 0 0 -1.0073 -1.9635 11.4162 H 0 0 -1.1055 0.2718 10.8266 H 0 0 -0.6899 -0.1180 9.1379 H 0 0 -3.3913 -0.8102 10.4333 H 0 0 -3.0906 0.6637 9.4715 H 0 0 -4.9907 -1.4685 8.7776 H 0 0 -4.6163 -0.0270 7.7811 H 0 0 -4.0588 -2.9132 6.9049 H 0 0 -5.5262 -1.9924 6.4462 H 0 0 -3.4779 -3.0286 4.6125 H 0 0 -4.8799 -2.0204 4.1326 H 0 0 -1.9566 -1.1453 3.8268 H 0 0 -2.9035 -1.9182 2.5168 H 0 0 -1.7603 0.8678 2.6089 H 0 0 -2.6236 0.1148 1.2575 H 0 0 -4.4196 1.8298 1.4271 H 0 0 -3.6017 2.5664 2.8164 H 0 0 -4.1346 3.8491 0.1405 H 0 0 -3.3681 4.5920 1.5808 H 0 0 -2.5476 5.7905 -0.3825 H 0 0 -1.2109 4.7689 0.2337 H 0 0 -1.3552 5.7225 -2.4903 H 0 0 -0.1639 4.5447 -1.8553 H 0 0 -2.1801 3.9246 -4.0808 H 0 0 -0.4794 4.4099 -4.3665 H 0 0 -1.6484 1.8933 -5.1830 H 0 0 0.0956 2.2845 -5.3024 H 0 0 -1.0387 -0.0028 -3.5997 H 0 0 -0.4142 -0.2043 -5.2666 H 0 0 0.7278 -1.5258 -2.9549 H 0 0 1.3995 -1.5301 -4.6145 H 0 0 2.8590 -0.4342 -2.1478 H 0 0 3.1372 -2.0448 -2.8795 H 0 0 5.2754 -0.3874 -2.6902 H 0 0 5.2819 -1.6952 -3.9142 H 0 0 5.6393 1.2917 -4.5000 H 0 0 6.9658 0.0889 -4.4611 H 0 0 6.3022 1.7340 -6.6380 H 0 0 7.3575 0.3296 -6.9866 H 0 0 6.2451 1.0172 -9.0764 H 0 0 5.5146 -0.5319 -8.5446 H 0 0 4.1747 1.5117 -10.2530 H 0 0 3.4806 -0.0159 -9.6802 H 0 0 1.7509 1.2572 -8.3915 H 0 0 2.4380 2.7804 -8.9788 H 0 0 -0.3067 1.7605 -9.4738 H 0 0 0.3826 3.2935 -10.0747 H 0 0 0.0724 2.4934 -12.4310 H 0 0 -0.5996 0.9826 -11.8403 H 0 0 -1.7306 3.6578 -11.3562 H 0 0 -2.2856 2.5727 -12.4395 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 94 > 7.36618 > 78.60759 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.2822 -8.2231 9.4358 N 0 0 2.2953 -7.3065 9.1455 C 0 0 1.2033 -7.2839 10.1910 C 0 0 0.2254 -6.3324 9.8060 O 0 0 -0.8351 -6.2589 10.7467 C 0 0 -1.7797 -5.2097 10.2149 C 0 0 -2.7957 -5.7438 9.4399 N 0 0 -1.6107 -4.0146 10.4469 O 0 0 2.3000 -6.5877 8.1502 O 0 0 -3.8069 -4.9286 8.7863 C 0 0 -3.3999 -4.5758 7.3616 C 0 0 -2.3215 -3.6427 7.4039 O 0 0 -1.8872 -3.2728 6.1004 C 0 0 -0.7275 -2.3011 6.2361 C 0 0 -0.3001 -1.9125 4.9351 O 0 0 0.8031 -1.0071 4.9911 C 0 0 1.1754 -0.6108 3.5714 C 0 0 0.1269 0.2004 3.0396 O 0 0 0.4235 0.6466 1.7211 C 0 0 -0.7361 1.4882 1.2153 C 0 0 -0.4131 1.9563 -0.0879 O 0 0 -1.4553 2.7459 -0.6515 C 0 0 -0.9885 3.2256 -2.0136 C 0 0 -2.0079 4.0040 -2.6311 O 0 0 -1.5628 4.5106 -3.8854 C 0 0 -2.7052 5.2219 -4.5883 C 0 0 -2.2089 5.7001 -5.8326 O 0 0 -3.2362 6.2308 -6.6677 C 0 0 -2.5942 6.6303 -7.9873 C 0 0 -2.0986 5.4436 -8.6075 O 0 0 -1.3875 5.7180 -9.8140 C 0 0 -0.8031 4.4077 -10.3179 C 0 0 0.2313 4.0056 -9.4172 O 0 0 0.7450 2.7134 -9.7398 C 0 0 1.8703 2.3821 -8.7712 C 0 0 1.3211 2.2475 -7.4593 O 0 0 2.3060 1.8431 -6.5134 C 0 0 1.6830 1.8415 -5.1272 C 0 0 2.6486 1.3756 -4.1890 O 0 0 2.1527 1.4342 -2.8509 C 0 0 3.1947 0.8470 -1.9135 C 0 0 3.2478 -0.5634 -2.1300 O 0 0 4.1832 -1.1979 -1.2591 C 0 0 4.1778 -2.6980 -1.5279 C 0 0 4.7459 -2.9922 -2.8398 N 0 0 4.0780 -8.3445 8.8185 H 0 0 3.2546 -8.8063 10.2661 H 0 0 0.7538 -8.2809 10.2572 H 0 0 1.6415 -7.0057 11.1560 H 0 0 -1.3356 -7.2281 10.8447 H 0 0 -0.4639 -5.9395 11.7264 H 0 0 -2.8370 -6.7478 9.2936 H 0 0 -4.7300 -5.5161 8.7797 H 0 0 -3.9655 -4.0215 9.3790 H 0 0 -3.0915 -5.4740 6.8140 H 0 0 -4.2491 -4.1147 6.8450 H 0 0 -1.5685 -4.1598 5.5399 H 0 0 -2.7093 -2.8034 5.5472 H 0 0 -1.0421 -1.4204 6.8089 H 0 0 0.0975 -2.7769 6.7802 H 0 0 0.5145 -0.1223 5.5698 H 0 0 1.6519 -1.5036 5.4735 H 0 0 2.1088 -0.0377 3.5801 H 0 0 1.2934 -1.5010 2.9433 H 0 0 1.3451 1.2411 1.7225 H 0 0 0.5811 -0.2114 1.0563 H 0 0 -1.6532 0.8879 1.1875 H 0 0 -0.9091 2.3355 1.8896 H 0 0 -2.3705 2.1507 -0.7513 H 0 0 -1.6772 3.6036 -0.0056 H 0 0 -0.0741 3.8210 -1.9017 H 0 0 -0.7508 2.3624 -2.6461 H 0 0 -0.7273 5.2043 -3.7315 H 0 0 -1.1994 3.6909 -4.5181 H 0 0 -3.5379 4.5258 -4.7446 H 0 0 -3.0714 6.0584 -3.9824 H 0 0 -3.9982 5.4616 -6.8363 H 0 0 -3.6886 7.1023 -6.1835 H 0 0 -3.3319 7.1040 -8.6431 H 0 0 -1.7611 7.3192 -7.8076 H 0 0 -2.0811 6.1332 -10.5525 H 0 0 -0.5864 6.4374 -9.6104 H 0 0 -1.5786 3.6340 -10.3511 H 0 0 -0.3741 4.5454 -11.3159 H 0 0 -0.0611 1.9767 -9.6498 H 0 0 1.1273 2.7187 -10.7662 H 0 0 2.3473 1.4415 -9.0672 H 0 0 2.6140 3.1867 -8.7627 H 0 0 2.6739 0.8408 -6.7632 H 0 0 3.1618 2.5288 -6.5348 H 0 0 1.3564 2.8553 -4.8658 H 0 0 0.8005 1.1909 -5.1103 H 0 0 1.9681 2.4805 -2.5872 H 0 0 1.2206 0.8620 -2.7848 H 0 0 4.1812 1.2795 -2.1143 H 0 0 2.9078 1.0422 -0.8745 H 0 0 5.1837 -0.7750 -1.4100 H 0 0 3.8815 -1.0184 -0.2205 H 0 0 4.7632 -3.2135 -0.7595 H 0 0 3.1527 -3.0824 -1.4979 H 0 0 5.7095 -2.6626 -2.8792 H 0 0 4.7830 -4.0018 -2.9739 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 95 > 7.37203 > 78.61344 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.0705 -9.1492 8.1766 N 0 0 -0.7099 -7.8628 8.5138 C 0 0 -1.1794 -6.8472 7.4965 C 0 0 -0.7667 -5.5576 7.9167 O 0 0 -1.1921 -4.5482 7.0162 C 0 0 -0.7168 -3.2057 7.5303 C 0 0 -1.1537 -2.1641 6.7256 N 0 0 -0.0304 -3.0809 8.5410 O 0 0 -0.0793 -7.5719 9.5261 O 0 0 -0.8428 -0.7765 7.0035 C 0 0 -1.8144 -0.1690 8.0042 C 0 0 -1.4747 1.2042 8.1803 O 0 0 -2.3276 1.8454 9.1303 C 0 0 -1.9325 3.3116 9.2137 C 0 0 -2.2957 3.9413 7.9849 O 0 0 -1.9039 5.3144 7.9501 C 0 0 -2.3064 5.8866 6.5999 C 0 0 -1.5190 5.2462 5.5964 O 0 0 -1.8830 5.6591 4.2792 C 0 0 -1.0741 4.8337 3.2909 C 0 0 -1.5079 3.4772 3.3934 O 0 0 -0.7541 2.6070 2.5578 C 0 0 -1.2327 1.1857 2.7994 C 0 0 -0.4594 0.2941 2.0046 O 0 0 -0.8245 -1.0672 2.2372 C 0 0 0.0307 -1.9560 1.3489 C 0 0 -0.3703 -1.7579 -0.0073 O 0 0 0.3683 -2.5891 -0.9036 C 0 0 -0.1209 -2.3230 -2.3181 C 0 0 0.3064 -1.0168 -2.7067 O 0 0 -0.1360 -0.6867 -4.0186 C 0 0 0.3889 0.6926 -4.3787 C 0 0 -0.0596 1.0209 -5.6890 O 0 0 0.4356 2.2897 -6.1176 C 0 0 -0.0880 2.5609 -7.5191 C 0 0 0.5230 1.6320 -8.4155 O 0 0 0.0909 1.8311 -9.7620 C 0 0 0.7520 0.7788 -10.6382 C 0 0 2.1511 1.0575 -10.7044 O 0 0 2.8439 0.0935 -11.4899 C 0 0 4.3206 0.4498 -11.5083 C 0 0 5.0150 -0.5247 -12.2792 O 0 0 6.4150 -0.2546 -12.3378 C 0 0 7.0987 -1.3414 -13.1585 C 0 0 7.0801 -2.6135 -12.4426 N 0 0 -0.8215 -9.9332 8.7704 H 0 0 -1.5920 -9.3625 7.3323 H 0 0 -0.7355 -7.0865 6.5238 H 0 0 -2.2723 -6.8915 7.4304 H 0 0 -0.7594 -4.7201 6.0243 H 0 0 -2.2859 -4.5382 6.9516 H 0 0 -1.7250 -2.3689 5.9109 H 0 0 0.1840 -0.7027 7.3800 H 0 0 -0.8780 -0.2302 6.0554 H 0 0 -2.8421 -0.2490 7.6306 H 0 0 -1.7519 -0.6927 8.9653 H 0 0 -3.3693 1.7490 8.8039 H 0 0 -2.1999 1.3682 10.1078 H 0 0 -2.4654 3.7974 10.0379 H 0 0 -0.8512 3.4064 9.3640 H 0 0 -2.4105 5.8576 8.7548 H 0 0 -0.8183 5.3820 8.0830 H 0 0 -3.3674 5.6906 6.4080 H 0 0 -2.1183 6.9651 6.5743 H 0 0 -2.9546 5.4867 4.1272 H 0 0 -1.6580 6.7239 4.1589 H 0 0 -1.2433 5.1923 2.2702 H 0 0 -0.0069 4.8916 3.5328 H 0 0 -0.8906 2.8810 1.5052 H 0 0 0.3146 2.6855 2.7907 H 0 0 -1.1272 0.9348 3.8614 H 0 0 -2.2945 1.0976 2.5400 H 0 0 -0.6456 -1.3137 3.2895 H 0 0 -1.8865 -1.2005 2.0017 H 0 0 1.0900 -1.6951 1.4518 H 0 0 -0.1202 -3.0061 1.6215 H 0 0 1.4350 -2.3542 -0.8163 H 0 0 0.1978 -3.6396 -0.6443 H 0 0 0.3090 -3.0607 -3.0042 H 0 0 -1.2149 -2.3722 -2.3597 H 0 0 0.2315 -1.4262 -4.7404 H 0 0 -1.2318 -0.6942 -4.0601 H 0 0 0.0247 1.4347 -3.6583 H 0 0 1.4849 0.6969 -4.3396 H 0 0 0.0831 3.0672 -5.4313 H 0 0 1.5312 2.2659 -6.1188 H 0 0 -1.1753 2.4289 -7.5521 H 0 0 0.1704 3.5813 -7.8219 H 0 0 -0.9980 1.7245 -9.8134 H 0 0 0.3805 2.8369 -10.0862 H 0 0 0.6032 -0.2194 -10.2113 H 0 0 0.3289 0.8160 -11.6478 H 0 0 2.7064 -0.9088 -11.0667 H 0 0 2.4476 0.0828 -12.5123 H 0 0 4.4608 1.4468 -11.9427 H 0 0 4.7130 0.4720 -10.4845 H 0 0 6.5700 0.7156 -12.8239 H 0 0 6.8331 -0.2090 -11.3249 H 0 0 6.5896 -1.4674 -14.1201 H 0 0 8.1386 -1.0597 -13.3509 H 0 0 6.1155 -2.8907 -12.2645 H 0 0 7.4830 -3.3396 -13.0332 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 96 > 7.37703 > 78.61844 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -4.3114 -10.8552 10.3766 N 0 0 -4.2975 -9.4886 10.5513 C 0 0 -3.3906 -9.0619 11.6834 C 0 0 -3.4564 -7.6515 11.8108 O 0 0 -2.6032 -7.1742 12.8378 C 0 0 -2.7288 -5.6672 12.9108 C 0 0 -1.8231 -5.1202 13.8079 N 0 0 -3.5406 -5.0316 12.2434 O 0 0 -4.9465 -8.7040 9.8657 O 0 0 -1.7080 -3.6909 14.0494 C 0 0 -0.6929 -3.0502 13.1116 C 0 0 -1.2370 -3.0185 11.7933 O 0 0 -0.3132 -2.4946 10.8468 C 0 0 -0.9630 -2.5233 9.4737 C 0 0 -0.0298 -2.0406 8.5135 O 0 0 -0.5692 -2.0651 7.1963 C 0 0 0.4924 -1.5767 6.2256 C 0 0 -0.0393 -1.6223 4.9058 O 0 0 0.9202 -1.2134 3.9371 C 0 0 0.2937 -1.3074 2.5559 C 0 0 1.2702 -0.9352 1.5896 O 0 0 0.7634 -1.0248 0.2572 C 0 0 1.8841 -0.6583 -0.7030 C 0 0 2.1428 0.7417 -0.5855 O 0 0 3.2746 1.1361 -1.3629 C 0 0 3.4376 2.6432 -1.2467 C 0 0 2.4011 3.2689 -2.0047 O 0 0 2.4604 4.6929 -1.9072 C 0 0 1.4131 5.2826 -2.8385 C 0 0 1.8371 5.0599 -4.1840 O 0 0 0.9118 5.5881 -5.1276 C 0 0 1.4436 5.3192 -6.5250 C 0 0 0.5204 5.8364 -7.4770 O 0 0 0.9664 5.6183 -8.8111 C 0 0 -0.0702 6.1733 -9.7727 C 0 0 0.3833 5.9493 -11.1028 O 0 0 -0.5527 6.4219 -12.0720 C 0 0 0.0033 6.1255 -13.4558 C 0 0 0.0064 4.7099 -13.6433 O 0 0 0.5435 4.3424 -14.9143 C 0 0 0.5398 2.8251 -15.0132 C 0 0 1.4985 2.3126 -14.0868 O 0 0 1.5442 0.8866 -14.1039 C 0 0 2.5784 0.4083 -13.0915 C 0 0 2.1317 0.6772 -11.7278 N 0 0 -4.8772 -11.2823 9.6508 H 0 0 -3.7644 -11.4823 10.9578 H 0 0 -3.7271 -9.5397 12.6101 H 0 0 -2.3661 -9.3740 11.4517 H 0 0 -2.8986 -7.5993 13.8035 H 0 0 -1.5632 -7.4371 12.6143 H 0 0 -1.1905 -5.7353 14.3113 H 0 0 -2.6948 -3.2333 13.9229 H 0 0 -1.3888 -3.5713 15.0892 H 0 0 -0.4931 -2.0229 13.4358 H 0 0 0.2458 -3.6166 13.1149 H 0 0 -0.0387 -1.4672 11.1135 H 0 0 0.6035 -3.0963 10.8390 H 0 0 -1.2654 -3.5480 9.2255 H 0 0 -1.8645 -1.8989 9.4720 H 0 0 -0.8761 -3.0842 6.9314 H 0 0 -1.4559 -1.4225 7.1394 H 0 0 0.7897 -0.5518 6.4777 H 0 0 1.3838 -2.2115 6.2975 H 0 0 1.2415 -0.1835 4.1342 H 0 0 1.8072 -1.8563 3.9889 H 0 0 -0.0517 -2.3315 2.3706 H 0 0 -0.5758 -0.6427 2.4907 H 0 0 0.4323 -2.0509 0.0643 H 0 0 -0.0809 -0.3353 0.1467 H 0 0 2.7929 -1.2192 -0.4563 H 0 0 1.5819 -0.8784 -1.7323 H 0 0 4.1662 0.6362 -0.9698 H 0 0 3.1171 0.8460 -2.4079 H 0 0 3.3633 2.9594 -0.2001 H 0 0 4.4081 2.9427 -1.6565 H 0 0 2.2510 4.9878 -0.8735 H 0 0 3.4605 5.0367 -2.1949 H 0 0 0.4427 4.7985 -2.6814 H 0 0 1.3234 6.3598 -2.6622 H 0 0 -0.0693 5.1153 -5.0010 H 0 0 0.7875 6.6667 -4.9744 H 0 0 2.4233 5.7960 -6.6504 H 0 0 1.5753 4.2406 -6.6738 H 0 0 1.9310 6.1144 -8.9726 H 0 0 1.1075 4.5459 -8.9925 H 0 0 -1.0344 5.6764 -9.6113 H 0 0 -0.2117 7.2463 -9.5968 H 0 0 -1.5101 5.9086 -11.9281 H 0 0 -0.6889 7.5015 -11.9476 H 0 0 -0.6283 6.5904 -14.2202 H 0 0 1.0285 6.5029 -13.5425 H 0 0 -0.0796 4.7703 -15.7069 H 0 0 1.5663 4.7266 -14.9988 H 0 0 -0.4508 2.4292 -14.7625 H 0 0 0.8161 2.5167 -16.0271 H 0 0 0.5535 0.4750 -13.8765 H 0 0 1.8392 0.5522 -15.1053 H 0 0 2.7418 -0.6678 -13.2096 H 0 0 3.5311 0.9231 -13.2542 H 0 0 1.2562 0.1863 -11.5507 H 0 0 2.8106 0.2978 -11.0693 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 97 > 7.40926999999999 > 78.65068 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.0830 -8.7537 9.6593 N 0 0 -1.3467 -7.6991 8.8130 C 0 0 -0.1115 -6.8824 8.5076 C 0 0 -0.4712 -5.8388 7.6183 O 0 0 0.6361 -5.0176 7.2873 C 0 0 0.1624 -3.9294 6.3468 C 0 0 1.1886 -3.0590 6.0105 N 0 0 -0.9961 -3.8507 5.9463 O 0 0 -2.4589 -7.4485 8.3576 O 0 0 1.0053 -1.9188 5.1273 C 0 0 0.6865 -0.6510 5.9083 C 0 0 -0.6316 -0.7547 6.4440 O 0 0 -1.0061 0.4188 7.1658 C 0 0 -2.4171 0.2237 7.6975 C 0 0 -3.3141 0.1926 6.5875 O 0 0 -4.6701 0.0194 7.0009 C 0 0 -5.5382 -0.0585 5.7551 C 0 0 -5.5529 1.2272 5.1336 O 0 0 -6.2293 1.1988 3.8765 C 0 0 -6.1887 2.5930 3.2718 C 0 0 -4.8263 2.9269 3.0091 O 0 0 -4.7035 4.1462 2.2859 C 0 0 -3.2331 4.5240 2.2350 C 0 0 -3.0745 5.6636 1.3971 O 0 0 -1.7333 6.1546 1.4270 C 0 0 -1.5655 7.1747 0.3126 C 0 0 -1.5846 6.4704 -0.9291 O 0 0 -1.3053 7.3241 -2.0383 C 0 0 -1.2843 6.4688 -3.2956 C 0 0 -0.1866 5.5610 -3.1949 O 0 0 -0.1017 4.6961 -4.3214 C 0 0 1.0089 3.6906 -4.0683 C 0 0 1.1152 2.8255 -5.1935 O 0 0 2.0773 1.7992 -4.9755 C 0 0 2.1896 0.9544 -6.2328 C 0 0 3.1199 -0.0949 -5.9899 O 0 0 3.3362 -0.8907 -7.1497 C 0 0 4.2911 -2.0168 -6.7917 C 0 0 4.5652 -2.7760 -7.9641 O 0 0 5.4323 -3.8773 -7.6899 C 0 0 5.7489 -4.5790 -9.0009 C 0 0 6.5846 -3.7206 -9.7792 O 0 0 6.9381 -4.3148 -11.0278 C 0 0 7.8270 -3.3361 -11.7833 C 0 0 8.2284 -3.8896 -13.0681 N 0 0 -1.8215 -9.3869 9.9478 H 0 0 -0.1538 -8.9382 10.0239 H 0 0 0.2779 -6.4652 9.4431 H 0 0 0.6397 -7.5319 8.0442 H 0 0 1.0466 -4.5545 8.1914 H 0 0 1.4087 -5.6099 6.7845 H 0 0 2.1147 -3.2093 6.4004 H 0 0 1.9415 -1.7946 4.5747 H 0 0 0.2014 -2.1473 4.4197 H 0 0 1.4067 -0.5047 6.7217 H 0 0 0.7297 0.2104 5.2320 H 0 0 -0.3115 0.5690 7.9992 H 0 0 -0.9686 1.2822 6.4919 H 0 0 -2.4904 -0.7230 8.2443 H 0 0 -2.6850 1.0549 8.3582 H 0 0 -4.7598 -0.9099 7.5738 H 0 0 -4.9657 0.8704 7.6244 H 0 0 -5.1281 -0.7970 5.0566 H 0 0 -6.5624 -0.3355 6.0263 H 0 0 -5.7218 0.4886 3.2136 H 0 0 -7.2678 0.8850 4.0269 H 0 0 -6.7626 2.6098 2.3390 H 0 0 -6.6013 3.3265 3.9731 H 0 0 -5.1006 4.0172 1.2722 H 0 0 -5.2762 4.9450 2.7724 H 0 0 -2.8702 4.7387 3.2476 H 0 0 -2.6430 3.6886 1.8392 H 0 0 -1.5531 6.6246 2.3996 H 0 0 -1.0323 5.3238 1.2842 H 0 0 -2.3828 7.9039 0.3226 H 0 0 -0.6055 7.6895 0.4262 H 0 0 -2.0842 8.0899 -2.1144 H 0 0 -0.3298 7.8010 -1.8902 H 0 0 -2.2157 5.8979 -3.3806 H 0 0 -1.1553 7.1012 -4.1803 H 0 0 -1.0519 4.1698 -4.4731 H 0 0 0.1089 5.2777 -5.2265 H 0 0 1.9597 4.2123 -3.9055 H 0 0 0.7861 3.1126 -3.1631 H 0 0 3.0529 2.2372 -4.7322 H 0 0 1.7719 1.1728 -4.1288 H 0 0 1.2109 0.5356 -6.4952 H 0 0 2.5246 1.5759 -7.0719 H 0 0 2.3871 -1.3054 -7.5102 H 0 0 3.7613 -0.2770 -7.9528 H 0 0 5.2221 -1.6042 -6.3849 H 0 0 3.8431 -2.6556 -6.0210 H 0 0 6.3531 -3.5073 -7.2250 H 0 0 4.9265 -4.5693 -7.0082 H 0 0 6.2796 -5.5160 -8.8010 H 0 0 4.8280 -4.7855 -9.5577 H 0 0 7.4731 -5.2545 -10.8453 H 0 0 6.0275 -4.5280 -11.6003 H 0 0 7.2985 -2.3875 -11.9321 H 0 0 8.7161 -3.1053 -11.1856 H 0 0 7.4028 -4.0685 -13.6383 H 0 0 8.7817 -3.2004 -13.5756 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 98 > 7.42569 > 78.6671 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.3493 -9.8323 10.8423 N 0 0 -0.2049 -8.4700 10.6949 C 0 0 -0.1532 -7.7490 12.0228 C 0 0 -0.0007 -6.3601 11.7812 O 0 0 0.0567 -5.6191 12.9886 C 0 0 0.2237 -4.1513 12.6556 C 0 0 0.2927 -3.3728 13.8016 N 0 0 0.2864 -3.7297 11.5040 O 0 0 -0.1271 -7.9034 9.6087 O 0 0 0.4440 -1.9272 13.7744 C 0 0 -0.9071 -1.2252 13.7970 C 0 0 -1.5387 -1.3921 12.5285 O 0 0 -2.8256 -0.7750 12.4902 C 0 0 -3.4127 -0.9782 11.1027 C 0 0 -2.6577 -0.1970 10.1755 O 0 0 -3.1550 -0.3260 8.8482 C 0 0 -2.3110 0.5370 7.9253 C 0 0 -2.8181 0.4182 6.6007 O 0 0 -2.0827 1.2152 5.6786 C 0 0 -2.6921 1.0436 4.2978 C 0 0 -1.9713 1.8512 3.3731 O 0 0 -2.5072 1.7476 2.0583 C 0 0 -1.7106 2.6473 1.1283 C 0 0 -2.2705 2.5547 -0.1770 O 0 0 -1.5861 3.3884 -1.1131 C 0 0 -2.2769 3.2534 -2.4610 C 0 0 -2.0109 1.9485 -2.9777 O 0 0 -2.7459 1.6945 -4.1759 C 0 0 -2.3609 0.3179 -4.6941 C 0 0 -1.0461 0.3946 -5.2474 O 0 0 -0.5921 -0.8785 -5.7096 C 0 0 0.7415 -0.6882 -6.4151 C 0 0 0.5019 0.0021 -7.6423 O 0 0 1.6995 0.1977 -8.3863 C 0 0 1.3520 0.9186 -9.6779 C 0 0 2.5415 1.1066 -10.4373 O 0 0 2.2777 1.7688 -11.6698 C 0 0 3.5828 1.9285 -12.4310 C 0 0 3.3116 2.5847 -13.6648 O 0 0 4.4916 2.7611 -14.4413 C 0 0 4.1202 3.4590 -15.7389 C 0 0 5.2979 3.6309 -16.5199 O 0 0 5.0194 4.2776 -17.7614 C 0 0 6.3162 4.4326 -18.5466 C 0 0 7.1930 5.4067 -17.9041 N 0 0 -0.3988 -10.4418 10.0327 H 0 0 -0.4111 -10.2763 11.7529 H 0 0 -1.0862 -7.9374 12.5655 H 0 0 0.6983 -8.1275 12.5993 H 0 0 -0.8720 -5.7504 13.5553 H 0 0 0.9121 -5.9456 13.5906 H 0 0 0.2237 -3.8214 14.7105 H 0 0 1.0236 -1.6556 14.6620 H 0 0 1.0104 -1.6494 12.8791 H 0 0 -1.5452 -1.6368 14.5877 H 0 0 -0.7564 -0.1551 13.9786 H 0 0 -3.4724 -1.2429 13.2400 H 0 0 -2.7198 0.2939 12.7072 H 0 0 -3.3553 -2.0337 10.8137 H 0 0 -4.4566 -0.6467 11.0892 H 0 0 -3.1099 -1.3736 8.5273 H 0 0 -4.2033 -0.0068 8.8043 H 0 0 -2.3484 1.5829 8.2528 H 0 0 -1.2643 0.2120 7.9602 H 0 0 -2.1196 2.2700 5.9760 H 0 0 -1.0307 0.9064 5.6662 H 0 0 -2.6459 -0.0096 3.9957 H 0 0 -3.7478 1.3402 4.3163 H 0 0 -2.4553 0.7090 1.7101 H 0 0 -3.5618 2.0488 2.0552 H 0 0 -1.7497 3.6835 1.4849 H 0 0 -0.6592 2.3366 1.1126 H 0 0 -1.6351 4.4288 -0.7744 H 0 0 -0.5403 3.0688 -1.1817 H 0 0 -3.3586 3.3877 -2.3470 H 0 0 -1.8837 3.9989 -3.1602 H 0 0 -3.8168 1.7166 -3.9466 H 0 0 -2.5095 2.4655 -4.9180 H 0 0 -2.3705 -0.4165 -3.8808 H 0 0 -3.0592 0.0103 -5.4798 H 0 0 -0.4693 -1.5454 -4.8497 H 0 0 -1.3298 -1.2999 -6.4020 H 0 0 1.4239 -0.0952 -5.7961 H 0 0 1.1891 -1.6643 -6.6309 H 0 0 2.4143 0.7913 -7.8041 H 0 0 2.1685 -0.7679 -8.6104 H 0 0 0.6272 0.3282 -10.2514 H 0 0 0.8904 1.8877 -9.4531 H 0 0 1.5658 1.1864 -12.2671 H 0 0 1.8308 2.7525 -11.4821 H 0 0 4.2939 2.5160 -11.8381 H 0 0 4.0316 0.9451 -12.6156 H 0 0 5.2225 3.3625 -13.8876 H 0 0 4.9515 1.7893 -14.6570 H 0 0 3.3852 2.8597 -16.2894 H 0 0 3.6643 4.4328 -15.5231 H 0 0 4.3223 3.6578 -18.3372 H 0 0 4.5525 5.2534 -17.5811 H 0 0 6.8384 3.4720 -18.6101 H 0 0 6.0937 4.7740 -19.5625 H 0 0 7.4172 5.0938 -16.9603 H 0 0 8.0770 5.4504 -18.4092 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 99 > 7.461 > 78.70241 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.8099 -7.8793 4.1253 N 0 0 1.0878 -6.8444 4.9914 C 0 0 0.0100 -5.7840 4.9869 C 0 0 0.3669 -4.7693 5.9104 O 0 0 -0.6086 -3.7405 5.9631 C 0 0 -0.1172 -2.7436 6.9837 C 0 0 -0.4315 -3.1106 8.2820 N 0 0 0.4979 -1.7321 6.6548 O 0 0 2.0960 -6.7879 5.6895 O 0 0 -0.0846 -2.3052 9.4420 C 0 0 -1.2094 -1.3450 9.8051 C 0 0 -1.2801 -0.3214 8.8140 O 0 0 -2.3645 0.5763 9.0487 C 0 0 -2.3823 1.6052 7.9295 C 0 0 -2.7261 0.9399 6.7133 O 0 0 -2.7943 1.8438 5.6163 C 0 0 -3.1128 1.0549 4.3578 C 0 0 -3.2106 1.9600 3.2636 O 0 0 -3.4627 1.2779 2.0345 C 0 0 -3.5873 2.3111 0.9262 C 0 0 -2.3091 2.9152 0.7240 O 0 0 -2.3395 3.8725 -0.3291 C 0 0 -0.9609 4.4969 -0.4611 C 0 0 -0.9843 5.4290 -1.5368 O 0 0 0.2802 6.0697 -1.7103 C 0 0 0.1963 6.9806 -2.9250 C 0 0 0.0741 6.1611 -4.0875 O 0 0 0.0536 6.9333 -5.2887 C 0 0 -0.1028 5.9779 -6.4613 C 0 0 1.0832 5.1886 -6.5563 O 0 0 0.9818 4.1921 -7.5738 C 0 0 2.2521 3.3566 -7.5514 C 0 0 2.2871 2.6323 -6.3209 O 0 0 3.4417 1.7982 -6.2234 C 0 0 3.4478 1.1526 -4.8464 C 0 0 2.3721 0.2155 -4.7762 O 0 0 2.2683 -0.3714 -3.4778 C 0 0 1.1248 -1.3735 -3.4903 C 0 0 1.5221 -2.5041 -4.2676 O 0 0 0.4891 -3.4884 -4.3351 C 0 0 1.0070 -4.6779 -5.1282 C 0 0 2.0028 -5.3412 -4.3478 O 0 0 2.5327 -6.4816 -5.0230 C 0 0 3.5755 -7.1253 -4.1193 C 0 0 4.1475 -8.3054 -4.7508 N 0 0 1.4477 -8.6623 4.0270 H 0 0 -0.0323 -7.9022 3.5593 H 0 0 -0.0715 -5.3642 3.9781 H 0 0 -0.9408 -6.2432 5.2796 H 0 0 -0.6998 -3.2438 4.9912 H 0 0 -1.5838 -4.1421 6.2599 H 0 0 -0.9380 -3.9759 8.4448 H 0 0 0.0981 -3.0012 10.2665 H 0 0 0.8383 -1.7567 9.2260 H 0 0 -2.1663 -1.8771 9.8621 H 0 0 -0.9977 -0.8829 10.7757 H 0 0 -3.3037 0.0119 9.0594 H 0 0 -2.2207 1.0740 10.0136 H 0 0 -3.1281 2.3776 8.1459 H 0 0 -1.3940 2.0653 7.8184 H 0 0 -3.5712 2.5964 5.7960 H 0 0 -1.8394 2.3693 5.4961 H 0 0 -2.3241 0.3159 4.1712 H 0 0 -4.0573 0.5121 4.4828 H 0 0 -2.6313 0.5948 1.8271 H 0 0 -4.3956 0.7100 2.1187 H 0 0 -3.9099 1.8238 -0.0003 H 0 0 -4.3090 3.0865 1.2069 H 0 0 -2.6239 3.3876 -1.2706 H 0 0 -3.0828 4.6499 -0.1148 H 0 0 -0.6867 5.0020 0.4728 H 0 0 -0.2136 3.7176 -0.6530 H 0 0 0.5103 6.6587 -0.8161 H 0 0 1.0541 5.3084 -1.8609 H 0 0 -0.6794 7.6353 -2.8555 H 0 0 1.1066 7.5852 -2.9988 H 0 0 -0.7903 7.6307 -5.2596 H 0 0 0.9932 7.4907 -5.3723 H 0 0 -0.9643 5.3201 -6.2987 H 0 0 -0.2371 6.5402 -7.3913 H 0 0 0.1106 3.5581 -7.3732 H 0 0 0.8681 4.6796 -8.5478 H 0 0 2.2515 2.6521 -8.3899 H 0 0 3.1346 4.0034 -7.6110 H 0 0 3.3974 1.0345 -7.0077 H 0 0 4.3435 2.4071 -6.3492 H 0 0 4.3939 0.6244 -4.6865 H 0 0 3.3148 1.9153 -4.0706 H 0 0 3.2122 -0.8698 -3.2300 H 0 0 2.0615 0.4159 -2.7448 H 0 0 0.9081 -1.6999 -2.4675 H 0 0 0.2282 -0.9269 -3.9347 H 0 0 0.2169 -3.7975 -3.3196 H 0 0 -0.3838 -3.0578 -4.8373 H 0 0 0.1857 -5.3734 -5.3316 H 0 0 1.4527 -4.3443 -6.0720 H 0 0 1.7217 -7.1885 -5.2355 H 0 0 2.9873 -6.1651 -5.9694 H 0 0 4.3661 -6.4024 -3.8873 H 0 0 3.1183 -7.4024 -3.1628 H 0 0 4.6039 -8.0413 -5.6231 H 0 0 4.8767 -8.6900 -4.1518 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 100 > 7.46835 > 78.70976 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.3738 -7.6164 2.2494 N 0 0 -1.6207 -6.9303 3.4185 C 0 0 -1.1800 -5.4857 3.3436 C 0 0 -1.4493 -4.8650 4.5895 O 0 0 -1.0654 -3.4998 4.5931 C 0 0 -1.3468 -2.9204 5.9637 C 0 0 -0.8658 -1.6260 6.0818 N 0 0 -1.9308 -3.5445 6.8466 O 0 0 -2.1393 -7.4340 4.4106 O 0 0 -0.9818 -0.8464 7.3023 C 0 0 -2.2492 -0.0021 7.3172 C 0 0 -2.1447 0.9832 6.2929 O 0 0 -3.1560 1.9868 6.3951 C 0 0 -2.9745 2.9420 5.2256 C 0 0 -1.6887 3.5451 5.3575 O 0 0 -1.2903 4.2606 4.1894 C 0 0 0.2142 4.4684 4.2726 C 0 0 0.8186 3.1750 4.2561 O 0 0 2.2429 3.2303 4.2729 C 0 0 2.7565 1.8084 4.4402 C 0 0 2.4044 1.0623 3.2751 O 0 0 2.7608 -0.3159 3.3963 C 0 0 2.3657 -1.0191 2.1081 C 0 0 3.2158 -0.5433 1.0644 O 0 0 2.8430 -1.0705 -0.2084 C 0 0 3.7736 -0.4857 -1.2584 C 0 0 3.5267 0.9186 -1.3412 O 0 0 4.3215 1.5412 -2.3504 C 0 0 4.0255 3.0330 -2.3399 C 0 0 2.6729 3.2219 -2.7527 O 0 0 2.3227 4.6041 -2.8335 C 0 0 0.8511 4.6918 -3.2061 C 0 0 0.6968 4.1787 -4.5289 O 0 0 -0.6760 4.0477 -4.8975 C 0 0 -0.7371 3.3866 -6.2651 C 0 0 -0.2051 2.0677 -6.1381 O 0 0 -0.2602 1.3425 -7.3659 C 0 0 0.4930 0.0359 -7.1732 C 0 0 -0.2360 -0.7824 -6.2570 O 0 0 0.4735 -1.9825 -5.9452 C 0 0 -0.3773 -2.8167 -5.0011 C 0 0 -1.4911 -3.3309 -5.7327 O 0 0 -2.3414 -4.1291 -4.9097 C 0 0 -3.4815 -4.6826 -5.7564 C 0 0 -2.9871 -5.6776 -6.7041 N 0 0 -1.6193 -8.5965 2.1582 H 0 0 -0.9407 -7.1773 1.4434 H 0 0 -0.1058 -5.4527 3.1297 H 0 0 -1.7368 -4.9850 2.5438 H 0 0 0.0052 -3.4084 4.3773 H 0 0 -1.6463 -2.9429 3.8493 H 0 0 -0.4116 -1.1892 5.2847 H 0 0 -0.9738 -1.5262 8.1604 H 0 0 -0.0939 -0.2071 7.3481 H 0 0 -3.1387 -0.6162 7.1389 H 0 0 -2.3407 0.4886 8.2928 H 0 0 -4.1470 1.5222 6.3569 H 0 0 -3.0318 2.5206 7.3440 H 0 0 -3.0256 2.3815 4.2850 H 0 0 -3.7439 3.7207 5.2342 H 0 0 -1.5288 3.6783 3.2918 H 0 0 -1.8173 5.2191 4.1572 H 0 0 0.5659 5.0547 3.4172 H 0 0 0.4812 4.9742 5.2071 H 0 0 2.5907 3.6604 3.3273 H 0 0 2.5821 3.8493 5.1102 H 0 0 3.8456 1.8117 4.5523 H 0 0 2.2955 1.3432 5.3190 H 0 0 3.8408 -0.3951 3.5622 H 0 0 2.2210 -0.7566 4.2412 H 0 0 2.4959 -2.1012 2.2130 H 0 0 1.3222 -0.7940 1.8590 H 0 0 2.9338 -2.1617 -0.1909 H 0 0 1.8062 -0.7888 -0.4246 H 0 0 4.8198 -0.6475 -0.9758 H 0 0 3.5760 -0.9504 -2.2303 H 0 0 5.3823 1.3700 -2.1383 H 0 0 4.0640 1.1090 -3.3239 H 0 0 4.1496 3.4398 -1.3300 H 0 0 4.6971 3.5507 -3.0330 H 0 0 2.4914 5.0833 -1.8632 H 0 0 2.9424 5.0848 -3.5985 H 0 0 0.2538 4.0931 -2.5090 H 0 0 0.5128 5.7328 -3.1828 H 0 0 -1.1910 3.4231 -4.1585 H 0 0 -1.1400 5.0389 -4.9314 H 0 0 -1.7746 3.3341 -6.6122 H 0 0 -0.1322 3.9472 -6.9864 H 0 0 -1.3090 1.1530 -7.6186 H 0 0 0.2135 1.9270 -8.1620 H 0 0 0.5827 -0.4893 -8.1300 H 0 0 1.4913 0.2342 -6.7661 H 0 0 0.6731 -2.5351 -6.8703 H 0 0 1.4192 -1.7226 -5.4576 H 0 0 0.2138 -3.6528 -4.6124 H 0 0 -0.7431 -2.2035 -4.1700 H 0 0 -1.7666 -4.9410 -4.4478 H 0 0 -2.7561 -3.4996 -4.1140 H 0 0 -4.2316 -5.1472 -5.1085 H 0 0 -3.9615 -3.8743 -6.3181 H 0 0 -2.5557 -6.4490 -6.1964 H 0 0 -3.7726 -6.0755 -7.2173 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 101 > 7.47664 > 78.71805 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -4.2051 -5.7923 5.7202 N 0 0 -2.8450 -5.6300 5.8399 C 0 0 -2.2892 -6.1042 7.1581 C 0 0 -1.9542 -4.9286 7.8789 O 0 0 -1.2045 -5.2221 9.0469 C 0 0 -1.0256 -3.9348 9.8216 C 0 0 0.0591 -3.9924 10.6840 N 0 0 -1.7706 -2.9681 9.6790 O 0 0 -2.1354 -5.1235 4.9742 O 0 0 0.4835 -2.8683 11.5053 C 0 0 1.3973 -1.9299 10.7258 C 0 0 0.6080 -1.2171 9.7769 O 0 0 1.3999 -0.4840 8.8450 C 0 0 0.4553 0.1635 7.8451 C 0 0 -0.1960 -0.8762 7.1131 O 0 0 -1.1418 -0.3609 6.1842 C 0 0 -1.8709 -1.5270 5.5384 C 0 0 -2.8174 -1.0120 4.6090 O 0 0 -3.5922 -2.0503 4.0079 C 0 0 -4.5470 -1.4145 3.0107 C 0 0 -3.7843 -0.9460 1.8981 O 0 0 -4.5963 -0.2451 0.9560 C 0 0 -3.7228 0.1672 -0.2181 C 0 0 -2.7725 1.1294 0.2405 O 0 0 -1.9448 1.5993 -0.8178 C 0 0 -0.9093 2.5495 -0.2414 C 0 0 -0.1105 3.0536 -1.3064 O 0 0 0.9278 3.9093 -0.8288 C 0 0 1.6819 4.4700 -2.0239 C 0 0 2.3918 3.4049 -2.6578 O 0 0 3.1601 3.8723 -3.7677 C 0 0 3.8570 2.6835 -4.4101 C 0 0 2.8726 1.8803 -5.0630 O 0 0 3.4580 0.7498 -5.7104 C 0 0 2.3566 -0.0326 -6.4075 C 0 0 1.8699 0.7500 -7.4986 O 0 0 0.8596 0.0606 -8.2358 C 0 0 0.3751 0.9702 -9.3538 C 0 0 1.4356 1.1336 -10.2964 O 0 0 1.0495 1.9685 -11.3889 C 0 0 2.2436 2.1303 -12.3160 C 0 0 3.2252 2.9261 -11.6502 O 0 0 4.3827 3.1273 -12.4600 C 0 0 5.3839 3.9854 -11.6959 C 0 0 5.9379 3.2507 -10.5627 N 0 0 -4.6906 -5.5003 4.8785 H 0 0 -4.7749 -6.1981 6.4552 H 0 0 -3.0204 -6.6948 7.7189 H 0 0 -1.4010 -6.7143 6.9592 H 0 0 -1.7429 -5.9342 9.6819 H 0 0 -0.2290 -5.6331 8.7651 H 0 0 0.6098 -4.8445 10.7338 H 0 0 -0.4091 -2.3398 11.8568 H 0 0 1.0157 -3.2875 12.3646 H 0 0 1.8587 -1.2075 11.4077 H 0 0 2.1848 -2.4983 10.2171 H 0 0 1.9755 0.2807 9.3767 H 0 0 2.0804 -1.1707 8.3293 H 0 0 -0.2996 0.7593 8.3705 H 0 0 1.0151 0.8018 7.1535 H 0 0 -1.8625 0.2902 6.6936 H 0 0 -0.6307 0.2377 5.4210 H 0 0 -1.1561 -2.1811 5.0253 H 0 0 -2.3774 -2.1223 6.3079 H 0 0 -2.9225 -2.7539 3.5011 H 0 0 -4.1598 -2.5716 4.7861 H 0 0 -5.2710 -2.1573 2.6595 H 0 0 -5.0746 -0.5717 3.4716 H 0 0 -5.4021 -0.9005 0.6083 H 0 0 -5.0232 0.6394 1.4418 H 0 0 -3.1869 -0.7017 -0.6165 H 0 0 -4.3427 0.6113 -1.0043 H 0 0 -1.4432 0.7588 -1.3125 H 0 0 -2.5536 2.1153 -1.5697 H 0 0 -1.4053 3.3767 0.2803 H 0 0 -0.2830 2.0210 0.4874 H 0 0 0.4872 4.7300 -0.2525 H 0 0 1.6020 3.3288 -0.1891 H 0 0 0.9820 4.9102 -2.7430 H 0 0 2.3937 5.2315 -1.6873 H 0 0 2.4941 4.3595 -4.4888 H 0 0 3.9062 4.5901 -3.4100 H 0 0 4.5823 3.0371 -5.1509 H 0 0 4.3671 2.0806 -3.6505 H 0 0 4.1980 1.0960 -6.4409 H 0 0 3.9461 0.1178 -4.9608 H 0 0 2.7583 -0.9774 -6.7893 H 0 0 1.5316 -0.2336 -5.7150 H 0 0 1.2846 -0.8605 -8.6503 H 0 0 0.0262 -0.1842 -7.5686 H 0 0 -0.4881 0.5175 -9.8534 H 0 0 0.0977 1.9513 -8.9523 H 0 0 0.2211 1.4957 -11.9273 H 0 0 0.7321 2.9441 -11.0038 H 0 0 2.6762 1.1529 -12.5576 H 0 0 1.9332 2.6358 -13.2368 H 0 0 4.8226 2.1610 -12.7345 H 0 0 4.0886 3.6499 -13.3776 H 0 0 6.1994 4.2847 -12.3621 H 0 0 4.8949 4.8899 -11.3195 H 0 0 6.4222 2.4185 -10.8970 H 0 0 6.6416 3.8244 -10.0998 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 102 > 7.49164 > 78.73305 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.3243 -10.5374 7.8191 N 0 0 -1.2719 -9.5957 8.8236 C 0 0 -0.5290 -8.3473 8.4043 C 0 0 -0.5244 -7.4332 9.4882 O 0 0 0.1694 -6.2392 9.1666 C 0 0 0.1415 -5.3177 10.3679 C 0 0 0.8415 -4.1447 10.1283 N 0 0 -0.4376 -5.5980 11.4139 O 0 0 -1.7707 -9.7512 9.9343 O 0 0 0.9712 -3.0863 11.1154 C 0 0 -0.2059 -2.1226 11.0601 C 0 0 -0.1445 -1.3926 9.8347 O 0 0 -1.1991 -0.4421 9.7334 C 0 0 -1.0683 0.2923 8.4098 C 0 0 -2.1004 1.2690 8.3265 O 0 0 -2.0352 2.0052 7.1100 C 0 0 -3.1341 3.0541 7.1178 C 0 0 -3.0636 3.8002 5.9074 O 0 0 -4.0508 4.8313 5.8655 C 0 0 -3.9109 5.5815 4.5507 C 0 0 -4.3397 4.7246 3.4915 O 0 0 -4.2565 5.3716 2.2262 C 0 0 -4.7742 4.4251 1.1566 C 0 0 -4.7242 5.0910 -0.1005 O 0 0 -5.2560 4.2837 -1.1518 C 0 0 -5.2086 5.0879 -2.4412 C 0 0 -3.8469 5.2022 -2.8564 O 0 0 -3.7168 6.0319 -4.0120 C 0 0 -2.2686 5.9942 -4.4730 C 0 0 -2.0097 4.7022 -5.0237 O 0 0 -0.6786 4.5907 -5.5152 C 0 0 -0.5015 3.2075 -6.1187 C 0 0 0.8176 3.0989 -6.6427 O 0 0 1.0359 1.8343 -7.2595 C 0 0 2.4503 1.7969 -7.8136 C 0 0 2.6562 0.5429 -8.4556 O 0 0 3.9627 0.4426 -9.0120 C 0 0 4.0982 -0.9045 -9.7021 C 0 0 5.4027 -1.0009 -10.2642 O 0 0 5.5965 -2.2384 -10.9403 C 0 0 7.0052 -2.2685 -11.5087 C 0 0 7.1983 -3.5064 -12.1843 O 0 0 8.5073 -3.6058 -12.7438 C 0 0 8.6497 -4.9510 -13.4453 C 0 0 8.6626 -6.0389 -12.4721 N 0 0 -1.7925 -11.4261 7.9616 H 0 0 -0.9024 -10.3842 6.9089 H 0 0 0.4979 -8.6198 8.1359 H 0 0 -1.0369 -7.9048 7.5402 H 0 0 1.2121 -6.4651 8.9164 H 0 0 -0.3172 -5.7360 8.3235 H 0 0 1.2763 -4.0011 9.2215 H 0 0 1.0372 -3.5412 12.1090 H 0 0 1.9097 -2.5663 10.8978 H 0 0 -1.1579 -2.6623 11.1206 H 0 0 -0.1380 -1.4205 11.8987 H 0 0 -2.1709 -0.9471 9.7877 H 0 0 -1.1452 0.2715 10.5644 H 0 0 -0.0854 0.7744 8.3450 H 0 0 -1.1494 -0.4166 7.5772 H 0 0 -1.0567 2.4905 7.0117 H 0 0 -2.1630 1.3319 6.2541 H 0 0 -4.1144 2.5709 7.2067 H 0 0 -3.0089 3.7191 7.9809 H 0 0 -5.0463 4.3800 5.9444 H 0 0 -3.8890 5.5190 6.7026 H 0 0 -4.5416 6.4768 4.5682 H 0 0 -2.8668 5.8673 4.3811 H 0 0 -4.8547 6.2909 2.2308 H 0 0 -3.2176 5.6496 2.0118 H 0 0 -4.1611 3.5165 1.1272 H 0 0 -5.8040 4.1278 1.3886 H 0 0 -4.6565 3.3711 -1.2427 H 0 0 -6.2940 4.0241 -0.9174 H 0 0 -5.7757 4.5706 -3.2225 H 0 0 -5.6259 6.0887 -2.2819 H 0 0 -4.3771 5.6601 -4.8038 H 0 0 -3.9980 7.0567 -3.7469 H 0 0 -2.1061 6.7548 -5.2442 H 0 0 -1.5904 6.1687 -3.6304 H 0 0 -0.4894 5.3577 -6.2758 H 0 0 0.0393 4.7417 -4.7003 H 0 0 -0.6679 2.4399 -5.3534 H 0 0 -1.2392 3.0515 -6.9152 H 0 0 0.8975 1.0284 -6.5289 H 0 0 0.3135 1.6791 -8.0699 H 0 0 2.5934 2.6157 -8.5288 H 0 0 3.1753 1.9300 -7.0017 H 0 0 4.1303 1.2506 -9.7342 H 0 0 4.7175 0.5375 -8.2222 H 0 0 3.9368 -1.7140 -8.9801 H 0 0 3.3395 -1.0002 -10.4881 H 0 0 5.4544 -3.0753 -10.2460 H 0 0 4.8640 -2.3463 -11.7494 H 0 0 7.1474 -1.4320 -12.2034 H 0 0 7.7377 -2.1607 -10.6997 H 0 0 8.6437 -2.8016 -13.4761 H 0 0 9.2628 -3.4938 -11.9567 H 0 0 7.8175 -5.1062 -14.1404 H 0 0 9.5849 -4.9741 -14.0135 H 0 0 7.7921 -6.0327 -11.9419 H 0 0 8.6929 -6.9313 -12.9631 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 103 > 7.55574 > 78.79715 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.0132 -11.3382 13.6615 N 0 0 1.2848 -10.4473 12.9044 C 0 0 1.5180 -9.0121 13.3185 C 0 0 0.7569 -8.1686 12.4705 O 0 0 0.9591 -6.7976 12.7704 C 0 0 0.1334 -5.9678 11.8109 C 0 0 0.4210 -4.6153 11.9225 N 0 0 -0.6846 -6.4569 11.0367 O 0 0 0.5305 -10.7800 11.9947 O 0 0 -0.2193 -3.6082 11.1010 C 0 0 0.4612 -3.4734 9.7471 C 0 0 -0.2159 -2.4674 8.9972 O 0 0 0.3391 -2.3222 7.6936 C 0 0 -0.4050 -1.2175 6.9620 C 0 0 0.1534 -1.0771 5.6601 O 0 0 -0.4944 -0.0528 4.9129 C 0 0 0.1782 0.0564 3.5546 C 0 0 -0.4495 1.0958 2.8110 O 0 0 0.1673 1.2798 1.5408 C 0 0 -0.5517 2.3981 0.8048 C 0 0 0.0821 2.5981 -0.4544 O 0 0 -0.5488 3.6300 -1.2048 C 0 0 0.1965 3.8082 -2.5170 C 0 0 -0.4402 4.8389 -3.2644 O 0 0 0.2187 5.0792 -4.5084 C 0 0 -0.5349 6.1739 -5.2463 C 0 0 -1.7919 5.6421 -5.6643 O 0 0 -2.5532 6.5921 -6.4102 C 0 0 -3.8371 5.9171 -6.8651 C 0 0 -3.4901 4.8934 -7.7966 O 0 0 -4.6366 4.1948 -8.2815 C 0 0 -4.1486 3.0656 -9.1745 C 0 0 -3.5066 2.0944 -8.3464 O 0 0 -2.8615 1.0798 -9.1151 C 0 0 -2.2547 0.0640 -8.1599 C 0 0 -1.2174 0.7024 -7.4133 O 0 0 -0.5363 -0.2190 -6.5610 C 0 0 0.4541 0.5517 -5.7024 C 0 0 1.4698 1.0907 -6.5485 O 0 0 2.5068 1.7224 -5.7964 C 0 0 3.4648 2.3924 -6.7682 C 0 0 4.1499 1.3768 -7.5019 O 0 0 5.0747 1.9324 -8.4363 C 0 0 5.7473 0.8013 -9.2045 C 0 0 4.7946 0.1407 -10.0916 N 0 0 1.9544 -12.3365 13.4897 H 0 0 2.6276 -11.0390 14.4118 H 0 0 1.2000 -8.8852 14.3594 H 0 0 2.5853 -8.7832 13.2214 H 0 0 0.6305 -6.5814 13.7931 H 0 0 2.0177 -6.5389 12.6535 H 0 0 1.1199 -4.3077 12.5928 H 0 0 -1.2765 -3.8661 10.9697 H 0 0 -0.1828 -2.6583 11.6455 H 0 0 1.5118 -3.1890 9.8788 H 0 0 0.4245 -4.4254 9.2048 H 0 0 1.4054 -2.0744 7.7605 H 0 0 0.2494 -3.2642 7.1390 H 0 0 -1.4709 -1.4651 6.8916 H 0 0 -0.3143 -0.2753 7.5156 H 0 0 -1.5576 -0.2905 4.7881 H 0 0 -0.4248 0.9047 5.4429 H 0 0 1.2453 0.2744 3.6834 H 0 0 0.0932 -0.8953 3.0164 H 0 0 1.2257 1.5367 1.6688 H 0 0 0.1156 0.3530 0.9569 H 0 0 -1.6063 2.1340 0.6609 H 0 0 -0.5144 3.3207 1.3966 H 0 0 -1.5953 3.3678 -1.4010 H 0 0 -0.5395 4.5701 -0.6400 H 0 0 1.2425 4.0726 -2.3211 H 0 0 0.1881 2.8701 -3.0840 H 0 0 1.2483 5.3992 -4.3163 H 0 0 0.2211 4.1563 -5.0989 H 0 0 -0.7093 7.0337 -4.5899 H 0 0 0.0368 6.4886 -6.1257 H 0 0 -2.7855 7.4520 -5.7730 H 0 0 -1.9703 6.9208 -7.2781 H 0 0 -4.3531 5.4653 -6.0105 H 0 0 -4.4936 6.6460 -7.3520 H 0 0 -5.2043 3.7933 -7.4344 H 0 0 -5.2629 4.8865 -8.8546 H 0 0 -4.9947 2.5947 -9.6862 H 0 0 -3.4343 3.4477 -9.9127 H 0 0 -3.5957 0.5905 -9.7638 H 0 0 -2.0775 1.5406 -9.7265 H 0 0 -3.0158 -0.3053 -7.4634 H 0 0 -1.8370 -0.7742 -8.7278 H 0 0 -1.2610 -0.7302 -5.9181 H 0 0 -0.0115 -0.9533 -7.1822 H 0 0 -0.0510 1.3762 -5.1874 H 0 0 0.9072 -0.1212 -4.9661 H 0 0 2.0730 2.4731 -5.1281 H 0 0 3.0286 0.9613 -5.2058 H 0 0 2.9121 3.0297 -7.4676 H 0 0 4.1935 2.9949 -6.2158 H 0 0 4.5566 2.6165 -9.1191 H 0 0 5.8362 2.4985 -7.8874 H 0 0 6.5758 1.1990 -9.7995 H 0 0 6.1476 0.0578 -8.5073 H 0 0 4.4280 0.8127 -10.7642 H 0 0 5.2775 -0.5736 -10.6345 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 104 > 7.56820999999999 > 78.80962 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.5939 -9.8933 8.9169 N 0 0 2.0122 -8.6461 8.9820 C 0 0 1.4081 -8.2225 7.6624 C 0 0 0.8484 -6.9288 7.8138 O 0 0 0.2499 -6.4709 6.6131 C 0 0 -0.3470 -5.1018 6.8585 C 0 0 -0.9804 -4.6105 5.7270 N 0 0 -0.2666 -4.5189 7.9362 O 0 0 1.9856 -7.9552 9.9963 O 0 0 -1.6361 -3.3194 5.6954 C 0 0 -0.6653 -2.2043 5.3392 C 0 0 -1.3963 -0.9825 5.2788 O 0 0 -0.5611 0.1205 4.9253 C 0 0 -1.4222 1.3726 4.8744 C 0 0 -2.3155 1.2579 3.7661 O 0 0 -3.1959 2.3788 3.6746 C 0 0 -4.1329 2.1530 2.4987 C 0 0 -3.3837 2.2850 1.2894 O 0 0 -4.1759 1.9766 0.1414 C 0 0 -3.3421 2.2319 -1.1045 C 0 0 -3.1872 3.6433 -1.2594 O 0 0 -2.4165 3.9688 -2.4112 C 0 0 -2.3622 5.4811 -2.5458 C 0 0 -1.5966 5.8120 -3.6997 O 0 0 -1.5463 7.2236 -3.9121 C 0 0 -0.7005 7.4976 -5.1455 C 0 0 0.6601 7.1928 -4.8371 O 0 0 1.5237 7.4427 -5.9468 C 0 0 2.9494 7.1263 -5.5243 C 0 0 3.0738 5.7116 -5.3701 O 0 0 4.3825 5.3439 -4.9327 C 0 0 4.4610 3.8279 -4.8454 C 0 0 3.6194 3.3865 -3.7791 O 0 0 3.7153 1.9797 -3.5826 C 0 0 2.7632 1.5707 -2.4711 C 0 0 2.9125 0.1740 -2.2400 O 0 0 2.0213 -0.2994 -1.2295 C 0 0 2.3142 -1.7719 -0.9877 C 0 0 1.9180 -2.5117 -2.1435 O 0 0 2.2331 -3.8993 -2.0144 C 0 0 1.7645 -4.6190 -3.2689 C 0 0 0.3369 -4.6571 -3.2610 O 0 0 -0.1816 -5.2951 -4.4274 C 0 0 -1.7017 -5.3523 -4.3323 C 0 0 -2.2789 -4.0148 -4.4234 N 0 0 3.0380 -10.3041 9.7314 H 0 0 2.6025 -10.4445 8.0647 H 0 0 2.1940 -8.2063 6.8991 H 0 0 0.6294 -8.9410 7.3828 H 0 0 1.0036 -6.3927 5.8216 H 0 0 -0.5479 -7.1558 6.3046 H 0 0 -0.9819 -5.1643 4.8755 H 0 0 -2.4448 -3.3732 4.9585 H 0 0 -2.0998 -3.1212 6.6685 H 0 0 0.1239 -2.1264 6.0962 H 0 0 -0.1977 -2.4053 4.3679 H 0 0 0.2228 0.2372 5.6813 H 0 0 -0.1073 -0.0707 3.9464 H 0 0 -2.0036 1.4717 5.7980 H 0 0 -0.7898 2.2562 4.7387 H 0 0 -3.7768 2.4581 4.5998 H 0 0 -2.6048 3.2896 3.5281 H 0 0 -4.5703 1.1493 2.5485 H 0 0 -4.9299 2.9042 2.5074 H 0 0 -4.4671 0.9217 0.1835 H 0 0 -5.0717 2.6079 0.1376 H 0 0 -2.3538 1.7680 -1.0090 H 0 0 -3.8575 1.8291 -1.9831 H 0 0 -1.4030 3.5620 -2.3135 H 0 0 -2.8690 3.5305 -3.3088 H 0 0 -3.3783 5.8834 -2.6367 H 0 0 -1.9062 5.9223 -1.6514 H 0 0 -2.5629 7.5999 -4.0696 H 0 0 -1.1060 7.7051 -3.0316 H 0 0 -1.0287 6.8715 -5.9828 H 0 0 -0.7798 8.5549 -5.4204 H 0 0 1.2221 6.8079 -6.7876 H 0 0 1.4484 8.4974 -6.2328 H 0 0 3.6492 7.4652 -6.2957 H 0 0 3.1828 7.6159 -4.5720 H 0 0 5.1220 5.7107 -5.6529 H 0 0 4.5698 5.7920 -3.9503 H 0 0 4.1187 3.3720 -5.7812 H 0 0 5.4943 3.5250 -4.6439 H 0 0 3.4600 1.4481 -4.5073 H 0 0 4.7431 1.7077 -3.3138 H 0 0 2.9903 2.1305 -1.5560 H 0 0 1.7304 1.8014 -2.7584 H 0 0 2.1836 0.2665 -0.3057 H 0 0 0.9892 -0.1630 -1.5714 H 0 0 3.3860 -1.9203 -0.8133 H 0 0 1.7463 -2.1280 -0.1218 H 0 0 3.3173 -4.0125 -1.9069 H 0 0 1.7290 -4.3034 -1.1293 H 0 0 2.1075 -4.0894 -4.1648 H 0 0 2.1503 -5.6441 -3.2740 H 0 0 0.1359 -4.7500 -5.3243 H 0 0 0.2129 -6.3165 -4.4819 H 0 0 -2.1002 -5.9713 -5.1429 H 0 0 -2.0023 -5.7969 -3.3777 H 0 0 -2.0246 -3.5915 -5.3151 H 0 0 -3.2956 -4.0854 -4.4204 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 105 > 7.57041 > 78.81182 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -4.5736 -6.3743 8.8847 N 0 0 -3.6076 -5.7980 9.6798 C 0 0 -2.2751 -6.5042 9.5741 C 0 0 -1.3038 -5.7339 10.2609 O 0 0 -0.0455 -6.3897 10.3090 C 0 0 0.9110 -5.3833 10.8966 C 0 0 0.8367 -5.3165 12.2790 N 0 0 1.6419 -4.6978 10.1850 O 0 0 -3.8051 -4.8224 10.3985 O 0 0 1.5825 -4.3447 13.0648 C 0 0 0.7703 -3.0703 13.2619 C 0 0 0.6291 -2.4268 11.9979 O 0 0 -0.2796 -1.3284 12.0398 C 0 0 -0.4959 -0.8548 10.6110 C 0 0 -1.1680 -1.8970 9.9016 O 0 0 -1.3784 -1.5664 8.5343 C 0 0 -2.0330 -2.7546 7.8510 C 0 0 -2.2578 -2.4347 6.4830 O 0 0 -2.8129 -3.5397 5.7682 C 0 0 -3.0841 -3.0999 4.3385 C 0 0 -1.8332 -2.8617 3.6917 O 0 0 -2.0096 -2.4373 2.3445 C 0 0 -0.6455 -2.1607 1.7351 C 0 0 -0.8280 -1.7350 0.3892 O 0 0 0.4088 -1.4158 -0.2389 C 0 0 0.1276 -0.9812 -1.6672 C 0 0 1.3576 -0.6307 -2.2926 O 0 0 1.1618 -0.2211 -3.6418 C 0 0 2.5034 0.1726 -4.2363 C 0 0 2.2996 0.5778 -5.5855 O 0 0 3.5168 0.9924 -6.2065 C 0 0 3.2074 1.4037 -7.6374 C 0 0 2.4236 2.5970 -7.6034 O 0 0 2.0798 3.0412 -8.9111 C 0 0 1.2393 4.3009 -8.7903 C 0 0 0.8954 4.7471 -10.0974 O 0 0 0.1060 5.9368 -10.0599 C 0 0 -0.2184 6.3437 -11.4885 C 0 0 0.9863 6.7839 -12.1168 O 0 0 0.7643 7.1778 -13.4664 C 0 0 2.0847 7.6317 -14.0650 C 0 0 1.8635 8.0186 -15.4168 O 0 0 3.0664 8.4613 -16.0443 C 0 0 2.7629 8.8541 -17.4850 C 0 0 2.4410 7.6744 -18.2820 N 0 0 -5.5169 -6.0015 8.8577 H 0 0 -4.3854 -7.1833 8.3013 H 0 0 -2.3690 -7.4964 10.0293 H 0 0 -1.9963 -6.6000 8.5190 H 0 0 -0.1013 -7.2856 10.9360 H 0 0 0.2945 -6.6629 9.3043 H 0 0 0.1961 -5.9306 12.7732 H 0 0 1.8006 -4.8105 14.0304 H 0 0 2.5241 -4.1262 12.5501 H 0 0 -0.2163 -3.3113 13.6754 H 0 0 1.2918 -2.3943 13.9479 H 0 0 -1.2313 -1.6558 12.4735 H 0 0 0.1501 -0.5273 12.6498 H 0 0 -1.1134 0.0493 10.6017 H 0 0 0.4667 -0.6531 10.1275 H 0 0 -2.0206 -0.6815 8.4547 H 0 0 -0.4240 -1.3346 8.0465 H 0 0 -1.3859 -3.6362 7.9349 H 0 0 -2.9852 -2.9892 8.3405 H 0 0 -2.0978 -4.3700 5.7836 H 0 0 -3.7492 -3.8497 6.2451 H 0 0 -3.6248 -3.8876 3.8028 H 0 0 -3.6739 -2.1762 4.3312 H 0 0 -2.5280 -3.2138 1.7694 H 0 0 -2.6237 -1.5293 2.3101 H 0 0 -0.1288 -1.3844 2.3123 H 0 0 -0.0287 -3.0669 1.7643 H 0 0 0.9130 -0.6093 0.3068 H 0 0 1.0720 -2.2890 -0.2360 H 0 0 -0.3583 -1.7961 -2.2173 H 0 0 -0.5547 -0.1226 -1.6695 H 0 0 0.7192 -1.0389 -4.2232 H 0 0 0.4715 0.6302 -3.6831 H 0 0 2.9431 0.9927 -3.6562 H 0 0 3.1968 -0.6759 -4.1972 H 0 0 3.9353 1.8377 -5.6486 H 0 0 4.2274 0.1589 -6.2039 H 0 0 4.1394 1.5982 -8.1790 H 0 0 2.6411 0.6155 -8.1462 H 0 0 2.9873 3.2491 -9.4906 H 0 0 1.5154 2.2635 -9.4393 H 0 0 0.3317 4.0919 -8.2114 H 0 0 1.8031 5.0782 -8.2608 H 0 0 -0.8207 5.7385 -9.5106 H 0 0 0.6726 6.7285 -9.5568 H 0 0 -0.6244 5.4916 -12.0453 H 0 0 -0.9445 7.1639 -11.4854 H 0 0 0.3602 6.3379 -14.0440 H 0 0 0.0339 7.9947 -13.5070 H 0 0 2.4865 8.4750 -13.4905 H 0 0 2.8167 6.8165 -14.0197 H 0 0 3.4477 9.3363 -15.5052 H 0 0 3.8243 7.6695 -16.0065 H 0 0 1.9160 9.5478 -17.5190 H 0 0 3.6344 9.3500 -17.9239 H 0 0 1.6277 7.2056 -17.8848 H 0 0 2.1751 7.9639 -19.2222 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 106 > 7.59832 > 78.83973 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.8203 -9.7713 14.3957 N 0 0 -3.0103 -8.6577 14.4413 C 0 0 -2.4130 -8.3239 13.0930 C 0 0 -1.6019 -7.1689 13.2288 O 0 0 -1.0008 -6.7992 11.9990 C 0 0 -0.1575 -5.5609 12.2208 C 0 0 0.4701 -5.1531 11.0530 N 0 0 -0.0602 -5.0054 13.3118 O 0 0 -2.7962 -8.0085 15.4610 O 0 0 1.3650 -4.0090 10.9987 C 0 0 1.3059 -3.3176 9.6450 C 0 0 0.0380 -2.6757 9.5114 O 0 0 -0.0734 -1.9810 8.2737 C 0 0 -1.4497 -1.3427 8.1950 C 0 0 -1.5534 -0.6312 6.9662 O 0 0 -2.8348 -0.0188 6.8163 C 0 0 -2.8565 0.7428 5.5003 C 0 0 -2.8221 -0.2006 4.4286 O 0 0 -2.8730 0.4416 3.1590 C 0 0 -2.8153 -0.6194 2.0729 C 0 0 -2.9014 0.0208 0.8043 O 0 0 -2.8493 -0.9205 -0.2688 C 0 0 -3.0129 -0.1669 -1.5795 C 0 0 -1.8363 0.6096 -1.8107 O 0 0 -1.9417 1.3800 -3.0094 C 0 0 -0.6479 2.1547 -3.2038 C 0 0 0.3846 1.2320 -3.5546 O 0 0 1.6345 1.8918 -3.7624 C 0 0 2.6705 0.8502 -4.1545 C 0 0 2.3582 0.3718 -5.4638 O 0 0 3.2888 -0.6200 -5.9005 C 0 0 2.8881 -1.0763 -7.2945 C 0 0 3.1329 -0.0067 -8.2087 O 0 0 2.7733 -0.3603 -9.5450 C 0 0 3.0779 0.8202 -10.4533 C 0 0 2.1637 1.8743 -10.1481 O 0 0 2.3960 3.0228 -10.9564 C 0 0 1.3917 4.0979 -10.5776 C 0 0 1.6333 5.2485 -11.3799 O 0 0 0.7247 6.3076 -11.0759 C 0 0 1.0656 7.4986 -11.9574 C 0 0 2.3247 8.0241 -11.5354 O 0 0 2.7285 9.1377 -12.3309 C 0 0 4.0741 9.6479 -11.8285 C 0 0 5.1303 8.6770 -12.0990 N 0 0 -4.2877 -10.1102 15.2300 H 0 0 -3.9801 -10.2920 13.5393 H 0 0 -1.8086 -9.1721 12.7529 H 0 0 -3.2247 -8.1333 12.3821 H 0 0 -0.3564 -7.6081 11.6370 H 0 0 -1.7726 -6.5732 11.2548 H 0 0 0.3784 -5.7259 10.2188 H 0 0 1.1009 -3.3127 11.8017 H 0 0 2.3743 -4.3898 11.1851 H 0 0 2.0976 -2.5620 9.5888 H 0 0 1.4420 -4.0399 8.8318 H 0 0 0.7027 -1.2095 8.2028 H 0 0 0.0657 -2.6745 7.4357 H 0 0 -2.2247 -2.1164 8.2519 H 0 0 -1.5955 -0.6594 9.0402 H 0 0 -3.6064 -0.7969 6.8197 H 0 0 -3.0047 0.6740 7.6476 H 0 0 -3.7748 1.3361 5.4316 H 0 0 -1.9840 1.4016 5.4257 H 0 0 -3.7986 1.0224 3.0671 H 0 0 -2.0302 1.1346 3.0502 H 0 0 -1.8786 -1.1844 2.1497 H 0 0 -3.6444 -1.3265 2.1961 H 0 0 -1.8854 -1.4408 -0.2422 H 0 0 -3.6640 -1.6439 -0.1558 H 0 0 -3.1400 -0.8781 -2.4027 H 0 0 -3.8815 0.4995 -1.5292 H 0 0 -2.1153 0.7073 -3.8570 H 0 0 -2.7801 2.0783 -2.9136 H 0 0 -0.7709 2.8816 -4.0139 H 0 0 -0.3689 2.6734 -2.2798 H 0 0 1.5217 2.6358 -4.5589 H 0 0 1.9384 2.3868 -2.8338 H 0 0 3.6672 1.3041 -4.1651 H 0 0 2.6533 0.0104 -3.4506 H 0 0 4.2955 -0.1875 -5.9143 H 0 0 3.2602 -1.4698 -5.2100 H 0 0 3.4880 -1.9447 -7.5871 H 0 0 1.8238 -1.3358 -7.3202 H 0 0 3.3594 -1.2307 -9.8590 H 0 0 1.7050 -0.6020 -9.5776 H 0 0 4.1022 1.1732 -10.2889 H 0 0 2.9518 0.5253 -11.5005 H 0 0 3.4167 3.3933 -10.8027 H 0 0 2.2888 2.7670 -12.0173 H 0 0 0.3707 3.7316 -10.7386 H 0 0 1.4945 4.3488 -9.5150 H 0 0 -0.2987 5.9745 -11.2791 H 0 0 0.8241 6.5753 -10.0179 H 0 0 1.1375 7.1886 -13.0060 H 0 0 0.2978 8.2724 -11.8517 H 0 0 2.7897 8.8444 -13.3858 H 0 0 1.9821 9.9346 -12.2330 H 0 0 4.3199 10.5930 -12.3235 H 0 0 4.0308 9.8237 -10.7486 H 0 0 5.2007 8.5173 -13.1031 H 0 0 6.0270 9.0638 -11.8073 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 107 > 7.64707 > 78.88848 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.2744 -8.6817 5.1161 N 0 0 0.0557 -7.3836 5.4390 C 0 0 -1.1517 -6.5633 5.8332 C 0 0 -0.7212 -5.2577 6.1803 O 0 0 -1.8083 -4.4349 6.5729 C 0 0 -1.2169 -3.0902 6.9184 C 0 0 -0.7127 -3.0457 8.2079 N 0 0 -1.1993 -2.1651 6.1100 O 0 0 1.2004 -6.9409 5.4122 O 0 0 -0.1040 -1.8577 8.7835 C 0 0 -1.1318 -1.0056 9.5158 C 0 0 -1.9704 -0.3643 8.5562 O 0 0 -3.0135 0.3867 9.1777 C 0 0 -3.8396 1.0466 8.0855 C 0 0 -3.0615 2.0914 7.4991 O 0 0 -3.7511 2.7223 6.4189 C 0 0 -2.8998 3.8739 5.9076 C 0 0 -1.7305 3.3369 5.2878 O 0 0 -0.8950 4.3672 4.7587 C 0 0 0.3339 3.7241 4.1370 C 0 0 -0.0720 3.0010 2.9743 O 0 0 1.0422 2.4060 2.3076 C 0 0 0.5261 1.6258 1.1093 C 0 0 0.0178 2.5525 0.1485 O 0 0 -0.4783 1.8891 -1.0148 C 0 0 -1.0470 2.9322 -1.9640 C 0 0 0.0312 3.7054 -2.4940 O 0 0 -0.4336 4.6795 -3.4291 C 0 0 0.7598 5.4505 -3.9704 C 0 0 1.5584 4.5601 -4.7503 O 0 0 2.5937 5.2497 -5.4516 C 0 0 3.4651 4.2226 -6.1569 C 0 0 2.6719 3.5490 -7.1347 O 0 0 3.4357 2.5971 -7.8769 C 0 0 2.4800 1.7811 -8.7334 C 0 0 1.7138 0.9454 -7.8642 O 0 0 0.7840 0.1350 -8.5825 C 0 0 0.0260 -0.7210 -7.5801 C 0 0 0.9281 -1.6873 -7.0384 O 0 0 0.2996 -2.5009 -6.0469 C 0 0 1.3116 -3.5208 -5.5488 C 0 0 1.5630 -4.4570 -6.5977 O 0 0 2.5008 -5.4581 -6.2028 C 0 0 2.7020 -6.4077 -7.3761 C 0 0 3.6550 -7.4538 -7.0352 N 0 0 0.4387 -9.3465 4.8349 H 0 0 -1.2299 -9.0224 5.1487 H 0 0 -1.8449 -6.5197 4.9856 H 0 0 -1.6389 -7.0407 6.6910 H 0 0 -2.5189 -4.3130 5.7481 H 0 0 -2.3261 -4.8590 7.4402 H 0 0 -0.7690 -3.8749 8.7919 H 0 0 0.6632 -2.2046 9.4824 H 0 0 0.3738 -1.2847 7.9822 H 0 0 -1.7378 -1.6233 10.1888 H 0 0 -0.6164 -0.2361 10.1012 H 0 0 -3.6452 -0.2916 9.7612 H 0 0 -2.5719 1.1421 9.8371 H 0 0 -4.1056 0.3153 7.3137 H 0 0 -4.7494 1.4782 8.5165 H 0 0 -3.9157 1.9867 5.6235 H 0 0 -4.7143 3.1040 6.7747 H 0 0 -3.4668 4.4538 5.1712 H 0 0 -2.5995 4.5235 6.7374 H 0 0 -1.4544 4.9289 4.0024 H 0 0 -0.5912 5.0391 5.5685 H 0 0 1.0515 4.5003 3.8497 H 0 0 0.8024 3.0305 4.8441 H 0 0 1.7282 3.1962 1.9821 H 0 0 1.5582 1.7288 2.9967 H 0 0 1.3430 1.0502 0.6612 H 0 0 -0.2793 0.9488 1.4153 H 0 0 0.3426 1.3440 -1.4938 H 0 0 -1.2678 1.1878 -0.7231 H 0 0 -1.5725 2.4337 -2.7859 H 0 0 -1.7376 3.5972 -1.4331 H 0 0 -0.9557 4.1708 -4.2472 H 0 0 -1.1209 5.3667 -2.9241 H 0 0 0.4081 6.2776 -4.5968 H 0 0 1.3701 5.8425 -3.1493 H 0 0 2.1354 5.9247 -6.1829 H 0 0 3.1982 5.8278 -4.7442 H 0 0 4.3085 4.7204 -6.6473 H 0 0 3.8391 3.4876 -5.4353 H 0 0 4.1489 3.1332 -8.5118 H 0 0 3.9762 1.9398 -7.1861 H 0 0 1.8032 2.4389 -9.2901 H 0 0 3.0466 1.1544 -9.4305 H 0 0 0.0849 0.7809 -9.1241 H 0 0 1.3297 -0.4981 -9.2908 H 0 0 -0.3677 -0.0991 -6.7679 H 0 0 -0.7978 -1.2402 -8.0816 H 0 0 -0.0271 -1.8666 -5.2159 H 0 0 -0.5660 -3.0060 -6.4901 H 0 0 2.2502 -3.0256 -5.2760 H 0 0 0.9066 -4.0517 -4.6805 H 0 0 3.4500 -4.9813 -5.9301 H 0 0 2.1112 -5.9995 -5.3325 H 0 0 1.7438 -6.8546 -7.6653 H 0 0 3.0596 -5.8491 -8.2484 H 0 0 3.3020 -7.9946 -6.2464 H 0 0 3.7344 -8.1055 -7.8146 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 108 > 7.67882 > 78.92023 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.3192 -9.3188 13.6205 N 0 0 -0.3712 -8.2995 12.6950 C 0 0 -1.3144 -8.6052 11.5534 C 0 0 -1.3035 -7.5128 10.6497 O 0 0 -2.1648 -7.7331 9.5451 C 0 0 -2.1114 -6.5222 8.6382 C 0 0 -2.9536 -6.6619 7.5449 N 0 0 -1.4026 -5.5455 8.8668 O 0 0 0.2745 -7.2594 12.7855 O 0 0 -3.0975 -5.6350 6.5327 C 0 0 -4.1164 -4.5823 6.9417 C 0 0 -4.1851 -3.5988 5.9119 O 0 0 -5.1038 -2.5555 6.2396 C 0 0 -5.0750 -1.5182 5.1284 C 0 0 -3.7996 -0.8767 5.1485 O 0 0 -3.7156 0.1703 4.1882 C 0 0 -2.3120 0.7497 4.2305 C 0 0 -2.2326 1.8361 3.3137 O 0 0 -0.9177 2.3915 3.2719 C 0 0 -0.9253 3.5996 2.3493 C 0 0 -1.1265 3.1525 1.0078 O 0 0 -1.0379 4.2326 0.0774 C 0 0 -1.2881 3.6972 -1.3233 C 0 0 -0.2215 2.8133 -1.6697 O 0 0 -0.2916 2.4099 -3.0374 C 0 0 0.7678 1.3484 -3.2861 C 0 0 2.0577 1.9349 -3.1082 O 0 0 3.1014 1.0030 -3.3933 C 0 0 4.4341 1.6308 -3.0179 C 0 0 4.7012 2.7149 -3.9082 O 0 0 5.9896 3.2836 -3.6685 C 0 0 6.1992 4.4446 -4.6274 C 0 0 6.2416 3.9284 -5.9571 O 0 0 6.5840 4.9350 -6.9111 C 0 0 6.3945 4.3480 -8.3005 C 0 0 4.9912 4.2328 -8.5376 O 0 0 4.7054 3.5407 -9.7524 C 0 0 3.2007 3.5680 -9.9690 C 0 0 2.5784 2.8177 -8.9252 O 0 0 1.1600 2.8300 -9.0402 C 0 0 0.5667 2.0966 -7.8492 C 0 0 -0.8515 2.1112 -7.9696 O 0 0 -1.4849 1.4803 -6.8578 C 0 0 -2.9951 1.5110 -7.0587 C 0 0 -3.3882 0.6380 -8.1605 N 0 0 0.2736 -9.2480 14.4408 H 0 0 -0.8627 -10.1702 13.5216 H 0 0 -0.9771 -9.5169 11.0479 H 0 0 -2.3229 -8.7514 11.9561 H 0 0 -1.8372 -8.6136 8.9813 H 0 0 -3.1950 -7.8717 9.8919 H 0 0 -3.5068 -7.5082 7.4458 H 0 0 -2.1228 -5.1684 6.3488 H 0 0 -3.4030 -6.1222 5.6005 H 0 0 -5.1022 -5.0416 7.0813 H 0 0 -3.8175 -4.1087 7.8843 H 0 0 -6.1104 -2.9771 6.3318 H 0 0 -4.8062 -2.0983 7.1902 H 0 0 -5.2185 -1.9961 4.1529 H 0 0 -5.8614 -0.7742 5.2957 H 0 0 -3.9319 -0.2139 3.1842 H 0 0 -4.4527 0.9494 4.4161 H 0 0 -2.0800 1.0968 5.2446 H 0 0 -1.5814 -0.0246 3.9669 H 0 0 -0.6211 2.7013 4.2800 H 0 0 -0.2218 1.6312 2.8998 H 0 0 -1.7366 4.2842 2.6210 H 0 0 0.0360 4.1203 2.4201 H 0 0 -1.7901 4.9895 0.3250 H 0 0 -0.0369 4.6744 0.1384 H 0 0 -2.2313 3.1411 -1.3587 H 0 0 -1.3240 4.5301 -2.0342 H 0 0 -1.2839 1.9977 -3.2511 H 0 0 -0.1110 3.2844 -3.6724 H 0 0 0.6512 0.5254 -2.5720 H 0 0 0.6770 0.9646 -4.3080 H 0 0 2.9498 0.0903 -2.8065 H 0 0 3.0774 0.7625 -4.4620 H 0 0 4.4002 2.0142 -1.9920 H 0 0 5.2290 0.8820 -3.1055 H 0 0 6.0446 3.6410 -2.6346 H 0 0 6.7540 2.5159 -3.8342 H 0 0 5.3702 5.1570 -4.5518 H 0 0 7.1432 4.9501 -4.3967 H 0 0 5.9367 5.8087 -6.7734 H 0 0 7.6303 5.2210 -6.7614 H 0 0 6.8272 5.0142 -9.0541 H 0 0 6.8614 3.3588 -8.3661 H 0 0 5.2120 4.0361 -10.5876 H 0 0 5.0600 2.5078 -9.6638 H 0 0 2.8350 4.6006 -9.9356 H 0 0 2.9528 3.1200 -10.9372 H 0 0 0.7881 3.8615 -9.0628 H 0 0 0.8548 2.3437 -9.9743 H 0 0 0.9327 1.0634 -7.8220 H 0 0 0.8745 2.5859 -6.9170 H 0 0 -1.1227 0.4508 -6.7502 H 0 0 -1.2344 2.0357 -5.9474 H 0 0 -3.4974 1.1824 -6.1431 H 0 0 -3.3242 2.5301 -7.2871 H 0 0 -3.1160 -0.3219 -7.9521 H 0 0 -4.4039 0.6354 -8.2432 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 109 > 7.70675 > 78.94816 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.4574 -8.4106 8.7646 N 0 0 2.2672 -7.8611 8.3404 C 0 0 2.1941 -6.3739 8.6024 C 0 0 0.9475 -5.8896 8.1321 O 0 0 0.8075 -4.4960 8.3526 C 0 0 -0.5338 -4.0507 7.8107 C 0 0 -0.7498 -2.6977 8.0259 N 0 0 -1.3157 -4.8132 7.2491 O 0 0 1.3666 -8.5043 7.8094 O 0 0 -1.9523 -2.0189 7.5869 C 0 0 -1.8411 -1.5652 6.1396 C 0 0 -3.0630 -0.9296 5.7715 O 0 0 -3.0231 -0.4543 4.4255 C 0 0 -4.3710 0.1619 4.0875 C 0 0 -4.5309 1.3563 4.8541 O 0 0 -5.7440 2.0342 4.5253 C 0 0 -5.8572 3.2799 5.3899 C 0 0 -4.8106 4.1799 5.0247 O 0 0 -4.9396 5.4412 5.6818 C 0 0 -3.7252 6.2891 5.3384 C 0 0 -3.7438 6.5636 3.9376 O 0 0 -2.6433 7.3838 3.5434 C 0 0 -2.6422 7.4859 2.0266 C 0 0 -2.2917 6.2064 1.4979 O 0 0 -2.2379 6.2141 0.0761 C 0 0 -1.8555 4.8223 -0.3970 C 0 0 -1.7638 4.8280 -1.8174 O 0 0 -1.3891 3.5513 -2.3232 C 0 0 -1.2589 3.6410 -3.8338 C 0 0 -0.8544 2.3693 -4.3287 O 0 0 -0.6557 2.3886 -5.7425 C 0 0 -0.1870 1.0099 -6.1798 C 0 0 1.1154 0.7869 -5.6386 O 0 0 1.6410 -0.4779 -6.0244 C 0 0 2.9932 -0.6632 -5.3572 C 0 0 3.5332 -1.9179 -5.7573 O 0 0 4.7867 -2.1803 -5.1242 C 0 0 5.3170 -3.5076 -5.6419 C 0 0 5.7029 -3.3347 -7.0061 O 0 0 6.2018 -4.5464 -7.5736 C 0 0 6.6172 -4.2686 -9.0094 C 0 0 5.4419 -4.0089 -9.7784 O 0 0 5.7541 -3.7235 -11.1417 C 0 0 4.4502 -3.4547 -11.8804 C 0 0 4.7052 -3.1442 -13.2793 N 0 0 3.6439 -9.4012 8.6517 H 0 0 4.1863 -7.8552 9.2011 H 0 0 2.2850 -6.1989 9.6802 H 0 0 3.0151 -5.8791 8.0717 H 0 0 0.8487 -4.2784 9.4257 H 0 0 1.5993 -3.9494 7.8281 H 0 0 -0.0368 -2.1463 8.4942 H 0 0 -2.8127 -2.6863 7.7114 H 0 0 -2.1124 -1.1589 8.2462 H 0 0 -1.0070 -0.8623 6.0271 H 0 0 -1.6622 -2.4241 5.4822 H 0 0 -2.2276 0.2940 4.3340 H 0 0 -2.8209 -1.2925 3.7500 H 0 0 -4.4063 0.4059 3.0201 H 0 0 -5.1821 -0.5318 4.3351 H 0 0 -5.7223 2.3112 3.4652 H 0 0 -6.5952 1.3715 4.7154 H 0 0 -6.8296 3.7566 5.2240 H 0 0 -5.7478 3.0229 6.4492 H 0 0 -5.8560 5.9296 5.3323 H 0 0 -4.9917 5.2898 6.7653 H 0 0 -3.7572 7.2312 5.8963 H 0 0 -2.8049 5.7467 5.5831 H 0 0 -2.7621 8.3775 3.9880 H 0 0 -1.7073 6.9323 3.8916 H 0 0 -3.6350 7.7670 1.6584 H 0 0 -1.9027 8.2267 1.7043 H 0 0 -3.2120 6.4987 -0.3390 H 0 0 -1.4978 6.9452 -0.2704 H 0 0 -0.8941 4.5300 0.0426 H 0 0 -2.6077 4.0945 -0.0697 H 0 0 -0.4340 3.2361 -1.8858 H 0 0 -2.1437 2.8027 -2.0539 H 0 0 -2.2173 3.9326 -4.2795 H 0 0 -0.5187 4.4053 -4.0991 H 0 0 -1.6006 2.6375 -6.2374 H 0 0 0.1011 3.1417 -5.9896 H 0 0 -0.8681 0.2382 -5.8038 H 0 0 -0.1405 0.9620 -7.2731 H 0 0 0.9609 -1.2823 -5.7195 H 0 0 1.7483 -0.5248 -7.1146 H 0 0 3.6706 0.1482 -5.6488 H 0 0 2.8792 -0.6287 -4.2671 H 0 0 5.4873 -1.3712 -5.3594 H 0 0 4.6364 -2.2367 -4.0407 H 0 0 6.1908 -3.8127 -5.0564 H 0 0 4.5419 -4.2797 -5.5811 H 0 0 7.0679 -4.8875 -6.9963 H 0 0 5.4138 -5.3073 -7.5439 H 0 0 7.2765 -3.3943 -9.0530 H 0 0 7.1332 -5.1419 -9.4226 H 0 0 6.4082 -2.8447 -11.1891 H 0 0 6.2763 -4.5810 -11.5826 H 0 0 3.7898 -4.3260 -11.8028 H 0 0 3.9203 -2.6204 -11.4070 H 0 0 5.1693 -3.9329 -13.7279 H 0 0 3.8184 -3.0200 -13.7659 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 110 > 7.75111 > 78.99252 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -4.3724 -9.4817 9.7854 N 0 0 -4.2417 -8.2260 10.3374 C 0 0 -3.1921 -7.3943 9.6352 C 0 0 -3.1248 -6.1237 10.2606 O 0 0 -2.1463 -5.2931 9.6561 C 0 0 -2.1788 -3.9805 10.4000 C 0 0 -1.4964 -4.0346 11.6045 N 0 0 -2.7600 -2.9962 9.9493 O 0 0 -4.9017 -7.8258 11.2919 O 0 0 -1.3640 -2.8941 12.4967 C 0 0 -0.0981 -2.1020 12.1983 C 0 0 -0.2727 -1.3986 10.9696 O 0 0 0.9099 -0.7006 10.5810 C 0 0 0.6344 0.0080 9.2645 C 0 0 0.4438 -0.9818 8.2529 O 0 0 0.2138 -0.3964 6.9764 C 0 0 -0.0435 -1.5079 5.9736 C 0 0 -0.2353 -0.9287 4.6875 O 0 0 -0.5283 -1.9192 3.7013 C 0 0 -0.6458 -1.2335 2.3495 C 0 0 0.6530 -0.7850 1.9602 O 0 0 0.6367 -0.1631 0.6801 C 0 0 2.0505 0.2735 0.3361 C 0 0 2.0448 0.8621 -0.9598 O 0 0 3.3506 1.2860 -1.3534 C 0 0 3.2666 1.8561 -2.7602 C 0 0 2.5526 3.0921 -2.7088 O 0 0 2.4030 3.6647 -4.0033 C 0 0 1.6752 4.9919 -3.8736 C 0 0 1.5121 5.5439 -5.1751 O 0 0 0.8667 6.8173 -5.1397 C 0 0 0.7033 7.3037 -6.5711 C 0 0 -0.2761 6.4854 -7.2123 O 0 0 -0.4034 6.7961 -8.6000 C 0 0 -1.5006 5.9233 -9.1885 C 0 0 -1.0665 4.5631 -9.1520 O 0 0 -2.0410 3.6818 -9.7116 C 0 0 -1.5429 2.2535 -9.5586 C 0 0 -0.4131 2.0704 -10.4124 O 0 0 0.1082 0.7490 -10.3181 C 0 0 1.3052 0.6280 -11.2456 C 0 0 1.8235 -0.6945 -11.1499 O 0 0 2.9558 -0.8825 -11.9981 C 0 0 3.4377 -2.3176 -11.8346 C 0 0 4.5895 -2.5747 -12.6865 N 0 0 -5.0414 -10.1476 10.1575 H 0 0 -3.8134 -9.7888 8.9959 H 0 0 -2.2256 -7.9048 9.7121 H 0 0 -3.4734 -7.2815 8.5823 H 0 0 -1.1513 -5.7457 9.7303 H 0 0 -2.3882 -5.1144 8.6028 H 0 0 -1.0535 -4.9048 11.8845 H 0 0 -2.2515 -2.2610 12.3923 H 0 0 -1.3275 -3.2936 13.5148 H 0 0 0.0755 -1.3743 12.9987 H 0 0 0.7676 -2.7710 12.1274 H 0 0 1.1708 0.0312 11.3529 H 0 0 1.7282 -1.4195 10.4607 H 0 0 -0.2725 0.6181 9.3426 H 0 0 1.4860 0.6431 8.9980 H 0 0 -0.6501 0.2780 7.0160 H 0 0 1.0861 0.1933 6.6705 H 0 0 0.8080 -2.1985 5.9520 H 0 0 -0.9312 -2.0800 6.2696 H 0 0 0.2782 -2.6611 3.6823 H 0 0 -1.4749 -2.4085 3.9547 H 0 0 -1.0221 -1.9439 1.6055 H 0 0 -1.3191 -0.3713 2.4128 H 0 0 0.2667 -0.8650 -0.0769 H 0 0 -0.0333 0.7050 0.6887 H 0 0 2.4115 0.9955 1.0783 H 0 0 2.7240 -0.5917 0.3553 H 0 0 3.7077 2.0474 -0.6509 H 0 0 4.0289 0.4259 -1.3438 H 0 0 4.2748 2.0399 -3.1468 H 0 0 2.7378 1.1606 -3.4218 H 0 0 3.3855 3.8216 -4.4646 H 0 0 1.8340 2.9870 -4.6511 H 0 0 0.6968 4.8408 -3.4022 H 0 0 2.2520 5.6757 -3.2396 H 0 0 -0.1108 6.7143 -4.6554 H 0 0 1.4887 7.5202 -4.5753 H 0 0 0.3591 8.3432 -6.5776 H 0 0 1.6542 7.2247 -7.1102 H 0 0 -0.6660 7.8532 -8.7155 H 0 0 0.5510 6.5950 -9.0994 H 0 0 -2.4198 6.0211 -8.6001 H 0 0 -1.6931 6.2168 -10.2261 H 0 0 -2.9895 3.8006 -9.1767 H 0 0 -2.1793 3.9289 -10.7700 H 0 0 -1.2438 2.0640 -8.5214 H 0 0 -2.3328 1.5524 -9.8493 H 0 0 0.4113 0.5346 -9.2862 H 0 0 -0.6597 0.0187 -10.6001 H 0 0 1.0030 0.8424 -12.2776 H 0 0 2.0738 1.3573 -10.9627 H 0 0 2.6669 -0.6920 -13.0387 H 0 0 3.7454 -0.1772 -11.7123 H 0 0 3.6951 -2.5085 -10.7864 H 0 0 2.6286 -3.0122 -12.0868 H 0 0 5.3548 -1.9536 -12.4268 H 0 0 4.9245 -3.5236 -12.5258 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 111 > 7.76608 > 79.00749 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.2858 -8.6426 14.8805 N 0 0 -0.1793 -7.3597 14.3897 C 0 0 -1.4937 -6.8361 13.8563 C 0 0 -1.2945 -5.5197 13.3691 O 0 0 -2.4897 -4.9655 12.8451 C 0 0 -2.1966 -3.5700 12.3361 C 0 0 -3.3171 -2.9885 11.7619 N 0 0 -1.0921 -3.0414 12.4296 O 0 0 0.8640 -6.7129 14.3846 O 0 0 -3.3010 -1.6601 11.1835 C 0 0 -2.7919 -1.6792 9.7505 C 0 0 -2.8371 -0.3498 9.2374 O 0 0 -2.3462 -0.2875 7.9028 C 0 0 -2.4339 1.1474 7.4116 C 0 0 -1.9206 1.2003 6.0854 O 0 0 -1.9825 2.5185 5.5398 C 0 0 -1.3897 2.4804 4.1400 C 0 0 -2.2742 1.7429 3.2950 O 0 0 -1.7379 1.5756 1.9870 C 0 0 -2.7445 0.8142 1.1414 C 0 0 -2.1797 0.5867 -0.1454 O 0 0 -3.0867 -0.1007 -1.0084 C 0 0 -2.3740 -0.3974 -2.3186 C 0 0 -1.3708 -1.3823 -2.0682 O 0 0 -0.6714 -1.7428 -3.2542 C 0 0 0.3771 -2.7825 -2.8971 C 0 0 1.0655 -3.1675 -4.0820 O 0 0 2.0762 -4.1394 -3.8110 C 0 0 2.7529 -4.5129 -5.1199 C 0 0 3.4985 -3.3861 -5.5824 O 0 0 4.1983 -3.6769 -6.7930 C 0 0 4.9364 -2.4233 -7.2348 C 0 0 3.9733 -1.4630 -7.6704 O 0 0 4.5907 -0.2583 -8.1101 C 0 0 3.5086 0.6966 -8.5841 C 0 0 4.1242 1.9012 -9.0268 O 0 0 3.1658 2.8348 -9.5123 C 0 0 3.8929 4.0902 -9.9626 C 0 0 2.9360 5.0119 -10.4727 O 0 0 3.5496 6.2249 -10.9105 C 0 0 2.4666 7.1398 -11.4601 C 0 0 1.6414 7.5661 -10.3751 O 0 0 0.5919 8.4273 -10.8157 C 0 0 -0.2339 8.8278 -9.6010 C 0 0 -1.3165 9.7210 -9.9860 N 0 0 0.5201 -9.1200 15.2702 H 0 0 -1.1614 -9.1560 14.8729 H 0 0 -1.8340 -7.4911 13.0465 H 0 0 -2.2297 -6.8307 14.6678 H 0 0 -2.8561 -5.5779 12.0135 H 0 0 -3.2525 -4.9036 13.6293 H 0 0 -4.1875 -3.5111 11.7271 H 0 0 -4.3218 -1.2648 11.2232 H 0 0 -2.6755 -1.0035 11.7990 H 0 0 -1.7620 -2.0542 9.7160 H 0 0 -3.4200 -2.3337 9.1344 H 0 0 -1.3056 -0.6319 7.8672 H 0 0 -2.9373 -0.9423 7.2511 H 0 0 -3.4762 1.4875 7.4296 H 0 0 -1.8537 1.8062 8.0685 H 0 0 -3.0282 2.8440 5.5054 H 0 0 -1.4022 3.1999 6.1712 H 0 0 -1.2865 3.4982 3.7489 H 0 0 -0.4099 1.9894 4.1569 H 0 0 -1.5294 2.5521 1.5336 H 0 0 -0.7936 1.0204 2.0360 H 0 0 -2.9883 -0.1420 1.6195 H 0 0 -3.6727 1.3912 1.0530 H 0 0 -3.4056 -1.0342 -0.5308 H 0 0 -3.9581 0.5367 -1.1925 H 0 0 -3.0896 -0.7873 -3.0504 H 0 0 -1.8981 0.5082 -2.7109 H 0 0 -1.3685 -2.1512 -3.9955 H 0 0 -0.1910 -0.8610 -3.6946 H 0 0 1.0823 -2.3663 -2.1676 H 0 0 -0.1020 -3.6558 -2.4384 H 0 0 2.8055 -3.7134 -3.1128 H 0 0 1.6143 -5.0275 -3.3664 H 0 0 3.4328 -5.3562 -4.9574 H 0 0 2.0044 -4.7809 -5.8740 H 0 0 4.9150 -4.4844 -6.6085 H 0 0 3.4798 -3.9872 -7.5601 H 0 0 5.5119 -2.0036 -6.4021 H 0 0 5.6085 -2.6627 -8.0659 H 0 0 5.1602 0.1955 -7.2903 H 0 0 5.2898 -0.4672 -8.9288 H 0 0 2.9388 0.2392 -9.4020 H 0 0 2.8097 0.9083 -7.7661 H 0 0 2.6091 2.4025 -10.3525 H 0 0 2.4444 3.0818 -8.7241 H 0 0 4.4334 4.5335 -9.1177 H 0 0 4.6277 3.8409 -10.7374 H 0 0 4.0555 6.6979 -10.0612 H 0 0 4.2783 5.9993 -11.6965 H 0 0 2.9245 8.0157 -11.9322 H 0 0 1.8508 6.6046 -12.1918 H 0 0 1.0253 9.3140 -11.2935 H 0 0 -0.0314 7.8973 -11.5458 H 0 0 -0.6397 7.9338 -9.1137 H 0 0 0.4076 9.3205 -8.8618 H 0 0 -1.9322 9.2505 -10.6479 H 0 0 -1.8864 9.9345 -9.1684 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 112 > 7.80333 > 79.04474 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.6228 -8.8612 8.6035 N 0 0 -0.8615 -7.9088 9.2449 C 0 0 -1.6426 -6.6479 9.5381 C 0 0 -0.7882 -5.7266 10.1944 O 0 0 -1.4565 -4.5141 10.5003 C 0 0 -0.4825 -3.5822 11.1897 C 0 0 -1.0905 -2.3937 11.5654 N 0 0 0.6967 -3.8686 11.3790 O 0 0 0.3185 -8.0647 9.5456 O 0 0 -0.3850 -1.3404 12.2757 C 0 0 -0.9416 0.0333 11.9343 C 0 0 -0.5804 0.3571 10.5915 O 0 0 -1.0534 1.6521 10.2182 C 0 0 -0.6035 1.9419 8.7954 C 0 0 -1.3333 1.0970 7.9044 O 0 0 -0.9858 1.3453 6.5461 C 0 0 -1.8095 0.4341 5.6520 C 0 0 -1.4828 0.7149 4.2951 O 0 0 -2.2317 -0.0901 3.3912 C 0 0 -1.8503 0.2930 1.9711 C 0 0 -2.6038 -0.5020 1.0618 O 0 0 -2.3086 -0.1757 -0.2924 C 0 0 -3.1422 -1.0626 -1.2016 C 0 0 -2.8552 -0.7274 -2.5552 O 0 0 -3.5994 -1.5343 -3.4687 C 0 0 -3.2434 -1.1133 -4.8856 C 0 0 -1.8893 -1.4881 -5.1421 O 0 0 -1.4899 -1.1488 -6.4657 C 0 0 -0.0386 -1.5553 -6.6560 C 0 0 0.3529 -1.2387 -7.9876 O 0 0 1.7193 -1.5745 -8.2313 C 0 0 2.0505 -1.2361 -9.6764 C 0 0 2.0299 0.1839 -9.8256 O 0 0 2.3573 0.5818 -11.1579 C 0 0 2.2892 2.0986 -11.2356 C 0 0 3.3570 2.6384 -10.4560 O 0 0 3.3486 4.0665 -10.4622 C 0 0 4.4898 4.5572 -9.5855 C 0 0 4.1873 4.2275 -8.2293 O 0 0 5.2042 4.6773 -7.3332 C 0 0 4.8144 4.2648 -5.9227 C 0 0 3.6669 5.0201 -5.5328 O 0 0 3.2211 4.6697 -4.2233 C 0 0 1.9906 5.4994 -3.8765 C 0 0 0.8520 5.1079 -4.7021 N 0 0 -1.2255 -9.7579 8.3443 H 0 0 -2.5977 -8.7075 8.3661 H 0 0 -2.0004 -6.2239 8.5932 H 0 0 -2.4931 -6.8989 10.1818 H 0 0 -1.8114 -4.0359 9.5806 H 0 0 -2.3003 -4.7088 11.1717 H 0 0 -2.0913 -2.2870 11.4259 H 0 0 -0.5094 -1.5442 13.3440 H 0 0 0.6807 -1.3998 12.0308 H 0 0 -2.0326 0.0507 12.0387 H 0 0 -0.5055 0.7778 12.6098 H 0 0 -2.1471 1.6677 10.2844 H 0 0 -0.6313 2.4004 10.8978 H 0 0 -0.8106 2.9893 8.5504 H 0 0 0.4679 1.7407 8.6834 H 0 0 -1.1817 2.3939 6.2914 H 0 0 0.0831 1.1572 6.3896 H 0 0 -1.5943 -0.6159 5.8838 H 0 0 -2.8785 0.6045 5.8272 H 0 0 -2.0192 -1.1516 3.5651 H 0 0 -3.3062 0.0665 3.5447 H 0 0 -2.0561 1.3570 1.8037 H 0 0 -0.7772 0.1311 1.8141 H 0 0 -2.5381 0.8792 -0.4858 H 0 0 -1.2416 -0.3291 -0.4948 H 0 0 -2.9065 -2.1171 -1.0144 H 0 0 -4.2089 -0.9155 -0.9943 H 0 0 -3.3434 -2.5878 -3.3086 H 0 0 -4.6701 -1.3834 -3.2948 H 0 0 -3.9015 -1.6206 -5.5992 H 0 0 -3.3423 -0.0278 -4.9979 H 0 0 -2.1237 -1.6669 -7.1953 H 0 0 -1.6008 -0.0704 -6.6312 H 0 0 0.5962 -1.0235 -5.9371 H 0 0 0.0773 -2.6304 -6.4742 H 0 0 2.3564 -1.0003 -7.5492 H 0 0 1.8652 -2.6464 -8.0596 H 0 0 3.0487 -1.6123 -9.9253 H 0 0 1.3094 -1.6781 -10.3517 H 0 0 3.3674 0.2317 -11.3988 H 0 0 1.6368 0.1415 -11.8555 H 0 0 2.4007 2.4242 -12.2753 H 0 0 1.3340 2.4570 -10.8357 H 0 0 3.4861 4.4239 -11.4883 H 0 0 2.3891 4.4234 -10.0713 H 0 0 5.4290 4.0710 -9.8720 H 0 0 4.5910 5.6436 -9.6812 H 0 0 6.1588 4.2142 -7.6052 H 0 0 5.2877 5.7676 -7.4035 H 0 0 4.5699 3.1970 -5.8930 H 0 0 5.6374 4.4753 -5.2314 H 0 0 2.9962 3.5974 -4.1760 H 0 0 4.0189 4.8909 -3.5049 H 0 0 1.7341 5.3578 -2.8216 H 0 0 2.1938 6.5624 -4.0435 H 0 0 0.6338 4.1254 -4.5418 H 0 0 0.0289 5.6348 -4.4134 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 113 > 7.86847999999999 > 79.10989 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.3279 -6.2138 8.8174 N 0 0 0.5458 -6.1234 9.8790 C 0 0 0.1169 -5.0852 10.8911 C 0 0 1.0914 -5.0243 11.9216 O 0 0 0.8110 -4.0160 12.8785 C 0 0 1.2636 -2.6539 12.3871 C 0 0 0.6061 -1.6196 13.0341 N 0 0 2.1111 -2.5194 11.5078 O 0 0 1.5587 -6.8076 9.9925 O 0 0 0.7977 -0.2204 12.6866 C 0 0 -0.1767 0.2106 11.5974 C 0 0 0.2038 -0.4077 10.3693 O 0 0 -0.7434 -0.1727 9.3348 C 0 0 -0.2665 -0.8794 8.0772 C 0 0 -1.2430 -0.7071 7.0563 O 0 0 -0.8502 -1.3348 5.8404 C 0 0 -1.9748 -1.1870 4.8296 C 0 0 -1.5802 -1.8114 3.6125 O 0 0 -2.6216 -1.7817 2.6426 C 0 0 -2.1190 -2.4336 1.3655 C 0 0 -3.1782 -2.4497 0.4145 O 0 0 -2.7659 -3.0116 -0.8267 C 0 0 -3.9626 -3.0569 -1.7617 C 0 0 -3.5467 -3.5969 -3.0114 O 0 0 -4.6407 -3.7307 -3.9198 C 0 0 -4.1083 -4.2702 -5.2378 C 0 0 -3.3390 -3.2439 -5.8661 O 0 0 -2.7946 -3.6781 -7.1129 C 0 0 -2.0468 -2.5138 -7.7427 C 0 0 -0.8762 -2.2512 -6.9677 O 0 0 -0.1403 -1.1481 -7.4854 C 0 0 1.0966 -0.9375 -6.6287 C 0 0 1.8193 0.1754 -7.1438 O 0 0 3.0097 0.4290 -6.3970 C 0 0 3.6989 1.6451 -6.9958 C 0 0 2.9034 2.7973 -6.7139 O 0 0 3.4585 3.9764 -7.2864 C 0 0 2.5726 5.1560 -6.9232 C 0 0 3.1093 6.3313 -7.5202 O 0 0 2.3349 7.4886 -7.2023 C 0 0 2.9464 8.6852 -7.9136 C 0 0 2.7199 8.5375 -9.3159 O 0 0 3.2823 9.6162 -10.0617 C 0 0 2.9932 9.4010 -11.5424 C 0 0 3.7408 8.2551 -12.0516 N 0 0 -0.1639 -6.8711 8.0623 H 0 0 -1.1591 -5.6355 8.7477 H 0 0 0.0254 -4.1172 10.3862 H 0 0 -0.8517 -5.3792 11.3104 H 0 0 -0.2522 -4.0148 13.1443 H 0 0 1.3859 -4.2438 13.7822 H 0 0 -0.0704 -1.8357 13.7603 H 0 0 0.6276 0.3599 13.5985 H 0 0 1.8328 -0.0789 12.3586 H 0 0 -1.2004 -0.0788 11.8630 H 0 0 -0.1325 1.2979 11.4720 H 0 0 -1.7275 -0.5571 9.6285 H 0 0 -0.8441 0.9032 9.1493 H 0 0 0.6965 -0.4644 7.7560 H 0 0 -0.1194 -1.9470 8.2812 H 0 0 0.0659 -0.8702 5.4566 H 0 0 -0.6408 -2.3978 6.0106 H 0 0 -2.8880 -1.6536 5.2184 H 0 0 -2.1888 -0.1258 4.6554 H 0 0 -3.5004 -2.3200 3.0176 H 0 0 -2.9235 -0.7470 2.4409 H 0 0 -1.2624 -1.8734 0.9717 H 0 0 -1.7841 -3.4570 1.5725 H 0 0 -1.9659 -2.4046 -1.2671 H 0 0 -2.3732 -4.0242 -0.6746 H 0 0 -4.7542 -3.6769 -1.3236 H 0 0 -4.3676 -2.0480 -1.9044 H 0 0 -5.3713 -4.4307 -3.5004 H 0 0 -5.1093 -2.7513 -4.0688 H 0 0 -3.4708 -5.1446 -5.0652 H 0 0 -4.9440 -4.5438 -5.8909 H 0 0 -2.1151 -4.5188 -6.9336 H 0 0 -3.6087 -3.9948 -7.7738 H 0 0 -1.7506 -2.7723 -8.7651 H 0 0 -2.6788 -1.6185 -7.7561 H 0 0 0.1530 -1.3424 -8.5241 H 0 0 -0.7601 -0.2434 -7.4763 H 0 0 0.8055 -0.7504 -5.5882 H 0 0 1.7228 -1.8375 -6.6456 H 0 0 2.7462 0.6158 -5.3499 H 0 0 3.6691 -0.4430 -6.4634 H 0 0 4.6887 1.7726 -6.5446 H 0 0 3.7983 1.5309 -8.0812 H 0 0 4.4748 4.1401 -6.9082 H 0 0 3.5189 3.8742 -8.3765 H 0 0 1.5514 4.9826 -7.2832 H 0 0 2.5289 5.2699 -5.8334 H 0 0 1.3019 7.3347 -7.5343 H 0 0 2.3555 7.6485 -6.1190 H 0 0 2.4695 9.6082 -7.5667 H 0 0 4.0249 8.7317 -7.7251 H 0 0 2.8192 10.5550 -9.7366 H 0 0 4.3620 9.6768 -9.8791 H 0 0 1.9234 9.2236 -11.6973 H 0 0 3.2821 10.2920 -12.1085 H 0 0 3.4710 7.4167 -11.5383 H 0 0 3.4854 8.0908 -13.0244 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 114 > 7.92148999999999 > 79.1629 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.2977 -3.0188 -0.5311 N 0 0 1.3170 -2.5494 0.3149 C 0 0 1.8898 -1.8726 1.5384 C 0 0 0.8258 -1.4855 2.3914 O 0 0 1.2916 -0.7270 3.4953 C 0 0 0.1334 -0.5807 4.4515 C 0 0 -0.7631 0.4012 4.0652 N 0 0 0.0358 -1.2781 5.4589 O 0 0 0.1140 -2.6648 0.1004 O 0 0 -1.9271 0.7497 4.8534 C 0 0 -3.1100 -0.1628 4.5656 C 0 0 -4.1925 0.2485 5.3959 O 0 0 -5.3569 -0.5578 5.2073 C 0 0 -6.4513 -0.0111 6.1117 C 0 0 -6.8223 1.2747 5.6174 O 0 0 -7.6538 1.9925 6.5296 C 0 0 -7.8849 3.3800 5.9510 C 0 0 -6.6142 4.0218 5.8571 O 0 0 -6.6868 5.3105 5.2485 C 0 0 -5.2696 5.7035 4.8604 C 0 0 -4.8651 4.8349 3.8015 O 0 0 -3.4748 4.9263 3.5190 C 0 0 -3.1649 3.9662 2.3827 C 0 0 -1.7594 3.9391 2.1609 O 0 0 -1.4206 3.0648 1.0895 C 0 0 0.0913 2.9847 0.9734 C 0 0 0.4112 2.1165 -0.1076 O 0 0 1.8096 1.8719 -0.1980 C 0 0 2.0680 1.0017 -1.4162 C 0 0 3.4438 0.6376 -1.4387 O 0 0 3.7832 -0.0565 -2.6338 C 0 0 5.2139 -0.5549 -2.5254 C 0 0 5.5777 -1.1520 -3.7650 O 0 0 6.8424 -1.8096 -3.6902 C 0 0 7.2027 -2.3178 -5.0773 C 0 0 6.2273 -3.2823 -5.4701 O 0 0 6.5315 -3.8673 -6.7369 C 0 0 5.3360 -4.7026 -7.1644 C 0 0 5.2155 -5.8116 -6.2737 O 0 0 3.9705 -6.5004 -6.4003 C 0 0 3.0229 -6.0587 -5.2915 C 0 0 2.5634 -4.7358 -5.5646 O 0 0 1.7209 -4.2377 -4.5262 C 0 0 1.3120 -2.8165 -4.8888 C 0 0 0.4320 -2.2559 -3.8738 N 0 0 2.0573 -3.5000 -1.3907 H 0 0 3.2866 -2.9041 -0.3336 H 0 0 2.5477 -2.5759 2.0609 H 0 0 2.4639 -0.9965 1.2185 H 0 0 2.1087 -1.2443 4.0103 H 0 0 1.6391 0.2572 3.1627 H 0 0 -0.6101 0.9019 3.1953 H 0 0 -1.6674 0.7060 5.9174 H 0 0 -2.1837 1.7910 4.6296 H 0 0 -3.4006 -0.0862 3.5113 H 0 0 -2.8544 -1.2064 4.7829 H 0 0 -5.6657 -0.5055 4.1573 H 0 0 -5.1285 -1.5943 5.4770 H 0 0 -7.3278 -0.6666 6.0937 H 0 0 -6.0778 0.0799 7.1382 H 0 0 -8.6043 1.4638 6.6538 H 0 0 -7.1446 2.0722 7.4968 H 0 0 -8.3232 3.2987 4.9499 H 0 0 -8.5457 3.9639 6.5999 H 0 0 -7.3236 5.2693 4.3574 H 0 0 -7.1026 6.0208 5.9696 H 0 0 -5.2396 6.7382 4.5045 H 0 0 -4.5951 5.5838 5.7158 H 0 0 -3.2090 5.9510 3.2344 H 0 0 -2.8896 4.6589 4.4069 H 0 0 -3.5226 2.9608 2.6363 H 0 0 -3.6869 4.2847 1.4722 H 0 0 -1.8310 2.0637 1.2696 H 0 0 -1.8515 3.4376 0.1527 H 0 0 0.5119 3.9805 0.7908 H 0 0 0.5186 2.6071 1.9097 H 0 0 2.3575 2.8171 -0.2914 H 0 0 2.1613 1.3702 0.7105 H 0 0 1.4457 0.1000 -1.3772 H 0 0 1.8013 1.5514 -2.3270 H 0 0 3.1090 -0.9068 -2.7871 H 0 0 3.6779 0.6133 -3.4955 H 0 0 5.8919 0.2765 -2.3003 H 0 0 5.2913 -1.2822 -1.7079 H 0 0 7.6063 -1.1067 -3.3402 H 0 0 6.7623 -2.6473 -2.9886 H 0 0 7.1925 -1.4913 -5.7964 H 0 0 8.1956 -2.7802 -5.0606 H 0 0 6.7141 -3.0793 -7.4756 H 0 0 7.4256 -4.4915 -6.6316 H 0 0 4.4292 -4.0897 -7.1350 H 0 0 5.4842 -5.0826 -8.1804 H 0 0 3.5345 -6.3489 -7.3948 H 0 0 4.1867 -7.5664 -6.2788 H 0 0 2.1608 -6.7329 -5.2518 H 0 0 3.5427 -6.0687 -4.3267 H 0 0 0.8383 -4.8816 -4.4342 H 0 0 2.2703 -4.2465 -3.5781 H 0 0 2.2041 -2.1895 -5.0020 H 0 0 0.8054 -2.8117 -5.8604 H 0 0 0.9136 -2.2280 -2.9762 H 0 0 0.2146 -1.2888 -4.1104 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 115 > 7.96317000000001 > 79.20458 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.9212 -5.8511 8.3047 N 0 0 2.6660 -5.8750 7.7369 C 0 0 1.6033 -5.3347 8.6665 C 0 0 0.3485 -5.4035 8.0103 O 0 0 -0.7047 -4.9340 8.8352 C 0 0 -2.0075 -5.0485 8.0722 C 0 0 -3.0938 -4.6894 8.8569 N 0 0 -2.0668 -5.4180 6.9024 O 0 0 2.4346 -6.2891 6.6048 O 0 0 -4.4651 -4.7192 8.3760 C 0 0 -4.9155 -3.3528 7.8779 C 0 0 -4.2260 -3.0461 6.6669 O 0 0 -4.6832 -1.8266 6.0927 C 0 0 -3.8540 -1.5297 4.8549 C 0 0 -4.3681 -0.3577 4.2310 O 0 0 -3.5980 0.0131 3.0869 C 0 0 -4.2952 1.1694 2.3886 C 0 0 -4.2013 2.3324 3.2131 O 0 0 -4.8577 3.4501 2.6124 C 0 0 -4.6986 4.6624 3.5161 C 0 0 -3.3256 5.0535 3.5096 O 0 0 -3.1237 6.2981 4.1810 C 0 0 -1.6365 6.6142 4.1696 C 0 0 -1.2281 6.8027 2.8150 O 0 0 0.1590 7.1261 2.7135 C 0 0 0.5536 7.0547 1.2467 C 0 0 0.4841 5.6864 0.8453 O 0 0 0.8183 5.5075 -0.5257 C 0 0 0.6875 4.0296 -0.8530 C 0 0 1.0173 3.8230 -2.2218 O 0 0 0.8952 2.4516 -2.5846 C 0 0 1.2712 2.2918 -4.0473 C 0 0 1.1427 0.9182 -4.3973 O 0 0 1.4991 0.6809 -5.7542 C 0 0 1.3397 -0.8019 -6.0441 C 0 0 1.7172 -1.0471 -7.3942 O 0 0 1.5948 -2.4287 -7.7352 C 0 0 2.0466 -2.6095 -9.1756 C 0 0 3.4560 -2.3870 -9.2362 O 0 0 3.9584 -2.5373 -10.5596 C 0 0 5.4561 -2.2830 -10.5427 C 0 0 5.9596 -2.4348 -11.8653 O 0 0 7.3673 -2.2073 -11.9255 C 0 0 7.8431 -2.3886 -13.3621 C 0 0 7.3321 -1.3206 -14.2160 N 0 0 4.7304 -6.1874 7.7938 H 0 0 4.0860 -5.5007 9.2427 H 0 0 1.5880 -5.9435 9.5774 H 0 0 1.8429 -4.2949 8.9149 H 0 0 -0.7691 -5.5410 9.7451 H 0 0 -0.5395 -3.8829 9.0962 H 0 0 -2.9366 -4.3860 9.8137 H 0 0 -4.5436 -5.4645 7.5773 H 0 0 -5.0878 -5.0356 9.2187 H 0 0 -5.9935 -3.3795 7.6817 H 0 0 -4.7066 -2.5781 8.6247 H 0 0 -5.7428 -1.9134 5.8246 H 0 0 -4.5856 -1.0053 6.8128 H 0 0 -2.8037 -1.3837 5.1341 H 0 0 -3.9013 -2.3763 4.1594 H 0 0 -2.5953 0.3086 3.4146 H 0 0 -3.5273 -0.8389 2.4020 H 0 0 -3.8065 1.3693 1.4289 H 0 0 -5.3517 0.9309 2.2221 H 0 0 -4.4073 3.6478 1.6329 H 0 0 -5.9212 3.2183 2.4885 H 0 0 -5.3167 5.4834 3.1365 H 0 0 -4.9930 4.4220 4.5435 H 0 0 -3.6807 7.0809 3.6536 H 0 0 -3.4826 6.2212 5.2130 H 0 0 -1.4417 7.5273 4.7419 H 0 0 -1.0714 5.7799 4.6001 H 0 0 0.3177 8.1371 3.1025 H 0 0 0.7482 6.4087 3.2960 H 0 0 -0.1358 7.6462 0.6341 H 0 0 1.5772 7.4206 1.1144 H 0 0 0.1454 6.0947 -1.1619 H 0 0 1.8432 5.8481 -0.7138 H 0 0 1.3574 3.4445 -0.2114 H 0 0 -0.3382 3.6943 -0.6568 H 0 0 1.5537 1.8353 -1.9602 H 0 0 -0.1342 2.1088 -2.4237 H 0 0 0.6139 2.9053 -4.6747 H 0 0 2.3016 2.6303 -4.2084 H 0 0 0.8562 1.2658 -6.4230 H 0 0 2.5366 0.9884 -5.9324 H 0 0 1.9703 -1.3860 -5.3631 H 0 0 0.2990 -1.1064 -5.8809 H 0 0 2.2224 -3.0233 -7.0618 H 0 0 0.5481 -2.7342 -7.6320 H 0 0 1.8270 -3.6295 -9.5088 H 0 0 1.5404 -1.8893 -9.8281 H 0 0 3.7534 -3.5492 -10.9292 H 0 0 3.4653 -1.8275 -11.2347 H 0 0 5.6599 -1.2706 -10.1740 H 0 0 5.9489 -2.9916 -9.8663 H 0 0 7.6017 -1.2008 -11.5585 H 0 0 7.8734 -2.9387 -11.2844 H 0 0 8.9373 -2.3799 -13.3934 H 0 0 7.4929 -3.3483 -13.7566 H 0 0 7.6676 -0.4199 -13.8768 H 0 0 7.7096 -1.4306 -15.1564 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 116 > 7.96738999999999 > 79.2088 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.4888 -7.5937 16.9524 N 0 0 -2.8421 -6.7328 16.0930 C 0 0 -2.3290 -7.4319 14.8543 C 0 0 -1.6645 -6.4800 14.0406 O 0 0 -1.1572 -7.0630 12.8517 C 0 0 -0.4619 -5.9875 12.0445 C 0 0 0.0516 -6.4871 10.8569 N 0 0 -0.3775 -4.8202 12.4175 O 0 0 -2.6979 -5.5326 16.3068 O 0 0 0.7587 -5.6582 9.9017 C 0 0 -0.1975 -4.9608 8.9462 C 0 0 0.5685 -4.1526 8.0562 O 0 0 -0.2585 -3.4613 7.1264 C 0 0 0.6226 -2.5932 6.2446 C 0 0 -0.2021 -1.9018 5.3127 O 0 0 0.5618 -1.0300 4.4783 C 0 0 -0.3802 -0.3512 3.4966 C 0 0 -0.8404 -1.3289 2.5629 O 0 0 -1.7023 -0.7588 1.5838 C 0 0 -2.1223 -1.8477 0.6113 C 0 0 -2.9547 -1.2705 -0.3890 O 0 0 -3.3714 -2.2381 -1.3531 C 0 0 -4.2148 -1.5389 -2.4074 C 0 0 -3.3666 -0.6677 -3.1565 O 0 0 -4.0728 -0.0182 -4.2143 C 0 0 -3.1094 0.9116 -4.9353 C 0 0 -2.1285 0.1175 -5.6032 O 0 0 -1.1899 0.9205 -6.3105 C 0 0 -0.1421 0.0111 -6.9291 C 0 0 0.7987 0.8116 -7.6363 O 0 0 1.8545 0.0231 -8.1869 C 0 0 2.8091 0.9434 -8.9305 C 0 0 3.4573 1.7872 -7.9780 O 0 0 4.4221 2.6399 -8.5957 C 0 0 4.9980 3.5618 -7.5325 C 0 0 3.9861 4.4966 -7.1561 O 0 0 4.4478 5.4085 -6.1586 C 0 0 3.3309 6.3971 -5.8628 C 0 0 3.1528 7.2268 -7.0113 O 0 0 2.0918 8.1653 -6.8317 C 0 0 1.9630 8.9885 -8.1036 C 0 0 1.4848 8.1349 -9.1441 O 0 0 1.3563 8.8293 -10.3840 C 0 0 0.8598 7.8582 -11.4484 C 0 0 1.8886 6.8722 -11.7647 N 0 0 -3.8846 -7.2593 17.8246 H 0 0 -3.5943 -8.5832 16.7522 H 0 0 -1.6332 -8.2234 15.1544 H 0 0 -3.1782 -7.8645 14.3136 H 0 0 -0.4330 -7.8483 13.0955 H 0 0 -1.9775 -7.4800 12.2567 H 0 0 -0.0765 -7.4694 10.6316 H 0 0 1.3632 -4.9190 10.4399 H 0 0 1.4524 -6.3003 9.3484 H 0 0 -0.7701 -5.7016 8.3755 H 0 0 -0.9016 -4.3305 9.5021 H 0 0 -0.8166 -4.1780 6.5122 H 0 0 -0.9866 -2.8363 7.6574 H 0 0 1.1800 -1.8785 6.8619 H 0 0 1.3516 -3.2163 5.7129 H 0 0 1.0539 -0.2758 5.1018 H 0 0 1.3164 -1.6151 3.9404 H 0 0 -1.2412 0.0759 4.0229 H 0 0 0.1544 0.4392 2.9587 H 0 0 -2.5859 -0.3235 2.0654 H 0 0 -1.1847 0.0439 1.0448 H 0 0 -1.2354 -2.2994 0.1509 H 0 0 -2.6634 -2.6391 1.1435 H 0 0 -2.4869 -2.6911 -1.8151 H 0 0 -3.9647 -3.0118 -0.8540 H 0 0 -4.6582 -2.2818 -3.0791 H 0 0 -5.0069 -0.9471 -1.9351 H 0 0 -4.4593 -0.7762 -4.9047 H 0 0 -4.9041 0.5596 -3.7962 H 0 0 -3.6529 1.5126 -5.6722 H 0 0 -2.6088 1.5707 -4.2171 H 0 0 -1.7001 1.4955 -7.0925 H 0 0 -0.7091 1.6333 -5.6297 H 0 0 0.3623 -0.5636 -6.1428 H 0 0 -0.6178 -0.7026 -7.6124 H 0 0 2.3795 -0.4906 -7.3736 H 0 0 1.4338 -0.7144 -8.8789 H 0 0 3.5598 0.3482 -9.4615 H 0 0 2.2594 1.5676 -9.6439 H 0 0 5.2186 2.0242 -9.0269 H 0 0 3.9374 3.2251 -9.3855 H 0 0 5.3050 2.9883 -6.6508 H 0 0 5.8575 4.1053 -7.9394 H 0 0 4.7038 4.8509 -5.2515 H 0 0 5.3332 5.9352 -6.5322 H 0 0 2.3964 5.8645 -5.6535 H 0 0 3.6017 7.0217 -5.0050 H 0 0 1.1606 7.6228 -6.6333 H 0 0 2.3268 8.8196 -5.9854 H 0 0 1.2497 9.8052 -7.9493 H 0 0 2.9377 9.3974 -8.3927 H 0 0 0.6269 9.6387 -10.2649 H 0 0 2.3198 9.2660 -10.6732 H 0 0 -0.0362 7.3357 -11.0963 H 0 0 0.6048 8.4080 -12.3599 H 0 0 2.1291 6.3483 -10.9239 H 0 0 1.5150 6.1946 -12.4279 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 117 > 8.00046 > 79.24187 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.8535 -9.8997 14.4642 N 0 0 0.7984 -9.0136 14.4683 C 0 0 -0.2437 -9.3530 13.4266 C 0 0 -1.2703 -8.3767 13.4760 O 0 0 -2.3006 -8.6450 12.5394 C 0 0 -3.3479 -7.5563 12.6444 C 0 0 -4.3883 -7.7574 11.7492 N 0 0 -3.2613 -6.6205 13.4350 O 0 0 0.7117 -8.0564 15.2321 O 0 0 -5.5256 -6.8587 11.6397 C 0 0 -5.3004 -5.7968 10.5715 C 0 0 -4.3042 -4.8819 11.0254 O 0 0 -4.0809 -3.8342 10.0887 C 0 0 -2.9750 -2.9376 10.6180 C 0 0 -2.7863 -1.8599 9.7078 O 0 0 -1.7178 -1.0048 10.1156 C 0 0 -1.6411 0.1656 9.1485 C 0 0 -1.2044 -0.3178 7.8775 O 0 0 -1.1018 0.7356 6.9254 C 0 0 -0.6708 0.1524 5.5904 C 0 0 -0.5637 1.2134 4.6478 O 0 0 -0.1753 0.7451 3.3609 C 0 0 -0.0711 1.9380 2.4258 C 0 0 0.3123 1.4821 1.1326 O 0 0 0.4496 2.5638 0.2166 C 0 0 0.8530 2.0157 -1.1419 C 0 0 1.0088 3.1086 -2.0408 O 0 0 1.3851 2.6771 -3.3441 C 0 0 1.5562 3.9018 -4.2273 C 0 0 1.9281 3.4803 -5.5353 O 0 0 2.1355 4.5889 -6.4044 C 0 0 2.5089 4.0707 -7.7832 C 0 0 2.7329 5.1845 -8.6408 O 0 0 3.0757 4.7781 -9.9608 C 0 0 3.3253 6.0198 -10.8000 C 0 0 3.6626 5.6182 -12.1232 O 0 0 3.9280 6.7413 -12.9645 C 0 0 4.2555 6.2313 -14.3586 C 0 0 3.0650 5.6897 -14.9326 O 0 0 3.2922 5.1996 -16.2493 C 0 0 1.9881 4.6446 -16.7953 C 0 0 2.2185 4.1585 -18.1131 O 0 0 1.0332 3.6167 -18.6939 C 0 0 1.3507 3.1144 -20.0974 C 0 0 2.2253 1.9466 -20.0442 N 0 0 2.6262 -9.7933 15.1127 H 0 0 1.9010 -10.6839 13.8212 H 0 0 0.2276 -9.3544 12.4375 H 0 0 -0.6538 -10.3447 13.6474 H 0 0 -1.8939 -8.6501 11.5219 H 0 0 -2.7683 -9.6108 12.7608 H 0 0 -4.3626 -8.5633 11.1312 H 0 0 -6.3909 -7.4758 11.3788 H 0 0 -5.7016 -6.3930 12.6152 H 0 0 -4.9776 -6.2559 9.6299 H 0 0 -6.2358 -5.2516 10.4018 H 0 0 -3.7915 -4.2484 9.1155 H 0 0 -5.0004 -3.2542 9.9466 H 0 0 -3.2457 -2.5503 11.6076 H 0 0 -2.0474 -3.5126 10.7258 H 0 0 -1.9126 -0.6344 11.1280 H 0 0 -0.7815 -1.5740 10.1040 H 0 0 -2.6273 0.6303 9.0353 H 0 0 -0.9244 0.9063 9.5193 H 0 0 -2.0678 1.2431 6.8161 H 0 0 -0.3700 1.4791 7.2634 H 0 0 0.2937 -0.3586 5.6969 H 0 0 -1.4067 -0.5856 5.2490 H 0 0 0.7905 0.2292 3.4209 H 0 0 -0.9145 0.0309 2.9793 H 0 0 -1.0358 2.4566 2.3716 H 0 0 0.6694 2.6494 2.8108 H 0 0 -0.4977 3.1101 0.1322 H 0 0 1.2101 3.2678 0.5755 H 0 0 1.7932 1.4576 -1.0582 H 0 0 0.0848 1.3265 -1.5123 H 0 0 2.3241 2.1121 -3.3001 H 0 0 0.6150 2.0169 -3.7606 H 0 0 0.6187 4.4691 -4.2665 H 0 0 2.3271 4.5588 -3.8073 H 0 0 1.2245 5.1963 -6.4674 H 0 0 2.9374 5.2280 -6.0154 H 0 0 3.4136 3.4542 -7.7206 H 0 0 1.7018 3.4428 -8.1791 H 0 0 3.9749 4.1507 -9.9441 H 0 0 2.2620 4.1868 -10.3974 H 0 0 2.4277 6.6496 -10.8137 H 0 0 4.1407 6.6087 -10.3634 H 0 0 3.0437 7.3879 -12.9927 H 0 0 4.7813 7.2983 -12.5629 H 0 0 4.6128 7.0584 -14.9815 H 0 0 5.0197 5.4473 -14.3093 H 0 0 3.6549 6.0074 -16.8961 H 0 0 4.0570 4.4139 -16.2340 H 0 0 1.6255 3.8348 -16.1509 H 0 0 1.2228 5.4299 -16.8099 H 0 0 0.6424 2.8069 -18.0663 H 0 0 0.2749 4.4057 -18.7570 H 0 0 0.4233 2.8453 -20.6135 H 0 0 1.8522 3.8990 -20.6738 H 0 0 1.7664 1.1970 -19.5283 H 0 0 2.3761 1.5941 -20.9885 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 118 > 8.00727999999999 > 79.24869 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.6031 -1.6460 13.3689 N 0 0 -0.7268 -2.4508 12.6737 C 0 0 -0.4219 -1.9127 11.2941 C 0 0 0.4741 -2.8019 10.6489 O 0 0 0.7949 -2.3647 9.3374 C 0 0 1.7513 -3.3895 8.7789 C 0 0 1.1021 -4.4846 8.2338 N 0 0 2.9691 -3.2355 8.8340 O 0 0 -0.2465 -3.4879 13.1216 O 0 0 1.8076 -5.6097 7.6440 C 0 0 2.1616 -5.3496 6.1862 C 0 0 0.9565 -5.2996 5.4229 O 0 0 1.2165 -5.0887 4.0345 C 0 0 -0.1147 -5.0202 3.3033 C 0 0 -0.7705 -3.8052 3.6693 O 0 0 -2.0396 -3.6832 3.0367 C 0 0 -2.6432 -2.3377 3.4023 C 0 0 -3.9028 -2.2159 2.7507 O 0 0 -4.4933 -0.9333 2.9646 C 0 0 -5.7984 -0.8726 2.1864 C 0 0 -5.4871 -0.9437 0.7952 O 0 0 -6.6535 -0.8557 -0.0237 C 0 0 -6.2291 -1.0783 -1.4666 C 0 0 -5.4340 0.0330 -1.8814 O 0 0 -4.8369 -0.1906 -3.1542 C 0 0 -4.0202 1.0335 -3.5305 C 0 0 -3.3185 0.7600 -4.7384 O 0 0 -2.5510 1.8843 -5.1698 C 0 0 -1.7113 1.4659 -6.3662 C 0 0 -0.7021 0.5649 -5.9081 O 0 0 0.1866 0.1813 -6.9576 C 0 0 1.2300 -0.7631 -6.3813 C 0 0 2.0417 -0.0293 -5.4638 O 0 0 3.0815 -0.8354 -4.9082 C 0 0 3.8597 0.0104 -3.9124 C 0 0 4.5431 1.0374 -4.6316 O 0 0 5.2705 1.9039 -3.7602 C 0 0 5.8983 3.0051 -4.5993 C 0 0 4.8497 3.8314 -5.1064 O 0 0 5.3503 4.8868 -5.9189 C 0 0 4.1733 5.6925 -6.4421 C 0 0 4.6669 6.7479 -7.2597 O 0 0 3.6077 7.5384 -7.7985 C 0 0 4.2233 8.6341 -8.6570 C 0 0 3.1869 9.4688 -9.2463 N 0 0 -1.8952 -1.8849 14.3107 H 0 0 -1.9883 -0.7938 12.9742 H 0 0 -1.3567 -1.8391 10.7273 H 0 0 0.0358 -0.9219 11.3925 H 0 0 -0.1060 -2.2992 8.7171 H 0 0 1.2904 -1.3883 9.3632 H 0 0 0.0867 -4.5129 8.2354 H 0 0 2.7177 -5.7936 8.2242 H 0 0 1.1461 -6.4775 7.7340 H 0 0 2.7056 -4.4046 6.0780 H 0 0 2.7881 -6.1676 5.8131 H 0 0 1.7700 -4.1513 3.9090 H 0 0 1.8100 -5.9243 3.6483 H 0 0 0.0571 -5.0250 2.2213 H 0 0 -0.7480 -5.8700 3.5816 H 0 0 -1.9301 -3.7573 1.9479 H 0 0 -2.7022 -4.4938 3.3624 H 0 0 -2.7720 -2.2611 4.4884 H 0 0 -1.9706 -1.5311 3.0861 H 0 0 -4.6848 -0.7948 4.0339 H 0 0 -3.8066 -0.1568 2.6085 H 0 0 -6.4410 -1.7191 2.4526 H 0 0 -6.3182 0.0677 2.3987 H 0 0 -7.3712 -1.6273 0.2746 H 0 0 -7.1006 0.1367 0.1001 H 0 0 -5.6403 -1.9994 -1.5453 H 0 0 -7.1099 -1.1474 -2.1138 H 0 0 -4.1885 -1.0743 -3.1148 H 0 0 -5.6098 -0.3746 -3.9100 H 0 0 -4.6800 1.8995 -3.6603 H 0 0 -3.3093 1.2701 -2.7299 H 0 0 -3.2332 2.6925 -5.4538 H 0 0 -1.9020 2.2190 -4.3522 H 0 0 -2.3297 0.9593 -7.1152 H 0 0 -1.2371 2.3473 -6.8106 H 0 0 -0.3802 -0.3233 -7.7474 H 0 0 0.6696 1.0772 -7.3636 H 0 0 0.7450 -1.5879 -5.8475 H 0 0 1.8565 -1.1612 -7.1869 H 0 0 2.6416 -1.6995 -4.3980 H 0 0 3.7392 -1.1769 -5.7154 H 0 0 3.1753 0.4702 -3.1900 H 0 0 4.5918 -0.6096 -3.3844 H 0 0 4.5841 2.3345 -3.0225 H 0 0 6.0504 1.3291 -3.2495 H 0 0 6.5689 3.6105 -3.9804 H 0 0 6.4556 2.5746 -5.4390 H 0 0 6.0171 5.5310 -5.3336 H 0 0 5.9273 4.4798 -6.7579 H 0 0 3.5057 5.0450 -7.0233 H 0 0 3.5964 6.1015 -5.6038 H 0 0 2.9496 6.9024 -8.4024 H 0 0 3.0267 7.9751 -6.9778 H 0 0 4.9017 9.2468 -8.0525 H 0 0 4.8327 8.1865 -9.4498 H 0 0 2.6388 9.9106 -8.5094 H 0 0 3.6205 10.2254 -9.7732 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 119 > 8.14724 > 79.38865 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -4.2201 -10.5022 16.4897 N 0 0 -3.1009 -10.3993 15.6929 C 0 0 -2.9276 -9.0110 15.1198 C 0 0 -1.7608 -8.9944 14.3148 O 0 0 -1.5268 -7.7144 13.7518 C 0 0 -0.2761 -7.7787 12.9007 C 0 0 0.0277 -6.5457 12.3427 N 0 0 0.3703 -8.8102 12.7384 O 0 0 -2.3298 -11.3287 15.4726 O 0 0 1.1939 -6.3339 11.5020 C 0 0 0.9962 -5.1595 10.5557 C 0 0 0.0124 -5.5144 9.5847 O 0 0 -0.2013 -4.4689 8.6427 C 0 0 -1.2809 -4.9075 7.6683 C 0 0 -1.4779 -3.8751 6.7080 O 0 0 -2.4987 -4.2157 5.7692 C 0 0 -2.6113 -3.0951 4.7479 C 0 0 -1.4284 -3.0949 3.9478 O 0 0 -1.4880 -2.1164 2.9159 C 0 0 -0.1994 -2.1778 2.1136 C 0 0 -0.2878 -1.2500 1.0380 O 0 0 0.8889 -1.2634 0.2287 C 0 0 0.6690 -0.3284 -0.9494 C 0 0 0.6596 1.0174 -0.4709 O 0 0 0.3686 1.9402 -1.5151 C 0 0 0.4527 3.3534 -0.9641 C 0 0 0.1111 4.2611 -2.0054 O 0 0 0.2512 5.6226 -1.5983 C 0 0 -0.1875 6.5086 -2.7536 C 0 0 0.7433 6.3443 -3.8238 O 0 0 0.3536 7.0724 -4.9828 C 0 0 1.3576 6.7932 -6.0880 C 0 0 0.9396 7.4690 -7.2689 O 0 0 1.8196 7.2153 -8.3584 C 0 0 1.2808 7.9118 -9.5961 C 0 0 2.1498 7.6306 -10.6877 O 0 0 1.6824 8.2169 -11.9029 C 0 0 2.6614 7.8660 -13.0119 C 0 0 2.5736 6.4627 -13.2644 O 0 0 3.4762 6.0529 -14.2924 C 0 0 3.3356 4.5516 -14.4891 C 0 0 2.0577 4.2876 -15.0694 O 0 0 1.8635 2.8940 -15.3094 C 0 0 0.4805 2.6795 -15.9122 C 0 0 -0.5586 2.9406 -14.9207 N 0 0 -4.4592 -11.3785 16.9418 H 0 0 -4.8429 -9.7181 16.6552 H 0 0 -3.8069 -8.7638 14.5145 H 0 0 -2.8279 -8.2968 15.9447 H 0 0 -2.3709 -7.4210 13.1176 H 0 0 -1.3800 -6.9746 14.5467 H 0 0 -0.5304 -5.7369 12.6011 H 0 0 2.0381 -6.1440 12.1725 H 0 0 1.3933 -7.2545 10.9428 H 0 0 0.6698 -4.2681 11.1038 H 0 0 1.9411 -4.9402 10.0460 H 0 0 -0.5119 -3.5516 9.1571 H 0 0 0.7278 -4.2522 8.1021 H 0 0 -0.9795 -5.8356 7.1679 H 0 0 -2.2143 -5.1061 8.2087 H 0 0 -2.2340 -5.1563 5.2728 H 0 0 -3.4499 -4.3330 6.2994 H 0 0 -3.4837 -3.2659 4.1078 H 0 0 -2.7038 -2.1252 5.2492 H 0 0 -2.3463 -2.3104 2.2614 H 0 0 -1.6145 -1.1163 3.3473 H 0 0 0.6555 -1.9339 2.7554 H 0 0 -0.0488 -3.1924 1.7257 H 0 0 1.7414 -0.9324 0.8321 H 0 0 1.0666 -2.2803 -0.1377 H 0 0 1.4833 -0.4440 -1.6727 H 0 0 -0.2893 -0.5481 -1.4338 H 0 0 1.0820 1.8195 -2.3394 H 0 0 -0.6358 1.7512 -1.9126 H 0 0 -0.2368 3.4733 -0.1202 H 0 0 1.4678 3.5525 -0.6003 H 0 0 -0.3801 5.8100 -0.7232 H 0 0 1.3004 5.8139 -1.3468 H 0 0 -1.1869 6.2151 -3.0946 H 0 0 -0.1973 7.5583 -2.4413 H 0 0 -0.6490 6.7660 -5.3046 H 0 0 0.3221 8.1460 -4.7624 H 0 0 2.3542 7.1379 -5.7875 H 0 0 1.4182 5.7136 -6.2716 H 0 0 2.8249 7.5858 -8.1248 H 0 0 1.8948 6.1367 -8.5424 H 0 0 0.2677 7.5538 -9.8152 H 0 0 1.2252 8.9936 -9.4263 H 0 0 0.6872 7.8208 -12.1341 H 0 0 1.6294 9.3043 -11.7830 H 0 0 2.4024 8.4145 -13.9240 H 0 0 3.6850 8.1138 -12.7091 H 0 0 3.2305 6.5845 -15.2186 H 0 0 4.5013 6.2917 -13.9895 H 0 0 4.1204 4.1918 -15.1631 H 0 0 3.4068 4.0319 -13.5270 H 0 0 2.6233 2.5463 -16.0190 H 0 0 1.9744 2.3309 -14.3747 H 0 0 0.3319 3.3474 -16.7675 H 0 0 0.3852 1.6457 -16.2587 H 0 0 -0.4837 3.9027 -14.5924 H 0 0 -1.4740 2.8573 -15.3607 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 120 > 8.1755 > 79.41691 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.6955 -9.8242 12.0507 N 0 0 -1.0337 -8.7769 11.4479 C 0 0 -0.6136 -9.0991 10.0316 C 0 0 0.0539 -7.9720 9.4895 O 0 0 0.4753 -8.1994 8.1549 C 0 0 1.1685 -6.9528 7.6474 C 0 0 1.5846 -7.0957 6.3320 N 0 0 1.3282 -5.9486 8.3362 O 0 0 -0.8095 -7.7022 11.9971 O 0 0 2.2640 -6.0400 5.6083 C 0 0 1.2786 -5.0666 4.9796 C 0 0 2.0175 -4.0481 4.3092 O 0 0 1.1588 -3.0866 3.7055 C 0 0 2.0103 -2.0084 3.0574 C 0 0 1.1468 -1.0386 2.4747 O 0 0 1.8766 0.0412 1.8907 C 0 0 0.8790 1.0341 1.3168 C 0 0 0.2753 0.4528 0.1598 O 0 0 -0.7378 1.2939 -0.3789 C 0 0 -1.2774 0.6685 -1.6539 C 0 0 -2.2982 1.5177 -2.1619 O 0 0 -2.7499 1.1144 -3.4546 C 0 0 -3.8025 2.1134 -3.9102 C 0 0 -3.1740 3.3898 -4.0060 O 0 0 -4.0913 4.4347 -4.3293 C 0 0 -3.3562 5.7517 -4.1349 C 0 0 -3.1330 5.9181 -2.7328 O 0 0 -2.1370 6.8999 -2.4562 C 0 0 -1.9356 6.9812 -0.9498 C 0 0 -1.5250 5.6954 -0.4852 O 0 0 -0.8497 5.7288 0.7728 C 0 0 0.6483 5.8690 0.5357 C 0 0 1.0668 4.7281 -0.2109 O 0 0 2.4060 4.8353 -0.6888 C 0 0 2.6225 3.7041 -1.6822 C 0 0 1.7521 3.9356 -2.7909 O 0 0 1.7548 2.8581 -3.7182 C 0 0 0.7348 3.1661 -4.8013 C 0 0 0.6828 2.0745 -5.7122 O 0 0 -0.2624 2.3062 -6.7580 C 0 0 -0.2791 1.0906 -7.6704 C 0 0 0.9620 1.0371 -8.3751 O 0 0 1.0217 -0.0834 -9.2570 C 0 0 2.3641 -0.0814 -9.9789 C 0 0 3.4525 -0.3758 -9.0518 N 0 0 -2.0356 -9.7464 13.0034 H 0 0 -1.8675 -10.7037 11.5743 H 0 0 0.0585 -9.9642 10.0482 H 0 0 -1.5068 -9.3297 9.4404 H 0 0 1.1804 -9.0372 8.1192 H 0 0 -0.3903 -8.4097 7.5167 H 0 0 1.3999 -7.9660 5.8418 H 0 0 2.9391 -5.5095 6.2896 H 0 0 2.8856 -6.5075 4.8371 H 0 0 0.6342 -5.5896 4.2632 H 0 0 0.6444 -4.6140 5.7510 H 0 0 0.5236 -3.5682 2.9524 H 0 0 0.5015 -2.6382 4.4603 H 0 0 2.6555 -1.5396 3.8102 H 0 0 2.6565 -2.4487 2.2887 H 0 0 2.4798 0.5285 2.6643 H 0 0 2.5293 -0.3495 1.1020 H 0 0 0.1026 1.2643 2.0553 H 0 0 1.3956 1.9547 1.0261 H 0 0 -1.5474 1.4202 0.3499 H 0 0 -0.3302 2.2875 -0.5992 H 0 0 -0.4680 0.5561 -2.3847 H 0 0 -1.6864 -0.3277 -1.4499 H 0 0 -1.9013 1.1163 -4.1473 H 0 0 -3.1785 0.1084 -3.3984 H 0 0 -4.2056 1.8283 -4.8874 H 0 0 -4.6130 2.1637 -3.1746 H 0 0 -4.4098 4.3202 -5.3702 H 0 0 -4.9613 4.3845 -3.6650 H 0 0 -2.3984 5.7275 -4.6678 H 0 0 -3.9598 6.5897 -4.4969 H 0 0 -1.1980 6.5986 -2.9350 H 0 0 -2.4556 7.8706 -2.8506 H 0 0 -1.1818 7.7423 -0.7226 H 0 0 -2.8739 7.2378 -0.4470 H 0 0 -1.2395 6.5308 1.4091 H 0 0 -1.0543 4.7707 1.2622 H 0 0 0.8613 6.7794 -0.0346 H 0 0 1.1883 5.8976 1.4874 H 0 0 2.5448 5.8011 -1.1877 H 0 0 3.0986 4.7500 0.1544 H 0 0 3.6601 3.6929 -2.0310 H 0 0 2.3758 2.7416 -1.2206 H 0 0 2.7526 2.7386 -4.1561 H 0 0 1.4938 1.9200 -3.2148 H 0 0 -0.2512 3.3275 -4.3495 H 0 0 1.0147 4.0865 -5.3277 H 0 0 -1.2561 2.4558 -6.3224 H 0 0 0.0338 3.2007 -7.3176 H 0 0 -0.3989 0.1738 -7.0823 H 0 0 -1.0996 1.1785 -8.3905 H 0 0 0.8806 -1.0136 -8.6936 H 0 0 0.2166 0.0021 -9.9959 H 0 0 2.3574 -0.8339 -10.7741 H 0 0 2.5469 0.8988 -10.4315 H 0 0 3.3097 -1.2947 -8.6349 H 0 0 4.3301 -0.4284 -9.5672 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 121 > 8.1931 > 79.43451 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.9347 -0.0386 -0.0283 N 0 0 1.6004 -0.2468 1.1603 C 0 0 0.9386 -1.3038 2.0152 C 0 0 1.6323 -1.3881 3.2496 O 0 0 1.0077 -2.2922 4.1452 C 0 0 1.7364 -2.2708 5.4722 C 0 0 1.9382 -0.9879 5.9520 N 0 0 2.0413 -3.3069 6.0577 O 0 0 2.6164 0.3576 1.4902 O 0 0 2.5158 -0.7005 7.2557 C 0 0 1.4212 -0.4828 8.2917 C 0 0 0.7259 0.7170 7.9566 O 0 0 -0.4325 0.9174 8.7655 C 0 0 -1.1299 2.1779 8.2783 C 0 0 -1.5787 1.9426 6.9438 O 0 0 -2.2340 3.0757 6.3868 C 0 0 -2.5356 2.7738 4.9290 C 0 0 -3.2056 3.8866 4.3465 O 0 0 -3.4178 3.6880 2.9531 C 0 0 -4.2370 4.8413 2.3998 C 0 0 -4.4216 4.6193 1.0071 O 0 0 -5.3019 5.5751 0.4159 C 0 0 -5.4356 5.2327 -1.0602 C 0 0 -6.0711 3.9582 -1.1599 O 0 0 -6.1380 3.4901 -2.5066 C 0 0 -6.6822 2.0699 -2.4831 C 0 0 -5.7094 1.2344 -1.8534 O 0 0 -6.1604 -0.1143 -1.7289 C 0 0 -5.0752 -0.9125 -1.0230 C 0 0 -3.9684 -1.0533 -1.9138 O 0 0 -2.8729 -1.7226 -1.2984 C 0 0 -1.7776 -1.9032 -2.3350 C 0 0 -0.6500 -2.5160 -1.7184 O 0 0 0.3735 -2.7956 -2.6674 C 0 0 1.5870 -3.3513 -1.9422 C 0 0 2.5645 -3.7077 -2.9137 O 0 0 3.7878 -4.1302 -2.3114 C 0 0 4.7193 -4.6145 -3.4113 C 0 0 5.0789 -3.5004 -4.2293 O 0 0 5.9290 -3.8896 -5.3028 C 0 0 6.2241 -2.6715 -6.1615 C 0 0 7.0575 -3.0714 -7.2442 O 0 0 7.3617 -1.9803 -8.1120 C 0 0 8.2577 -2.4751 -9.2419 C 0 0 7.5228 -3.3661 -10.1346 N 0 0 1.2693 0.6416 -0.7022 H 0 0 0.0974 -0.5548 -0.2784 H 0 0 -0.1063 -1.0201 2.1845 H 0 0 0.9855 -2.2651 1.4922 H 0 0 -0.0351 -2.0045 4.3214 H 0 0 1.0468 -3.3068 3.7341 H 0 0 1.6436 -0.1991 5.3833 H 0 0 3.1618 -1.5318 7.5550 H 0 0 3.1240 0.2020 7.1372 H 0 0 0.7274 -1.3316 8.3027 H 0 0 1.8651 -0.3680 9.2863 H 0 0 -1.0996 0.0543 8.6601 H 0 0 -0.1327 1.0283 9.8127 H 0 0 -1.9877 2.4082 8.9188 H 0 0 -0.4304 3.0216 8.2779 H 0 0 -3.1606 3.2806 6.9352 H 0 0 -1.5953 3.9640 6.4587 H 0 0 -1.6007 2.5694 4.3925 H 0 0 -3.1644 1.8783 4.8536 H 0 0 -2.4539 3.6289 2.4333 H 0 0 -3.9476 2.7431 2.7798 H 0 0 -5.2043 4.8913 2.9136 H 0 0 -3.7183 5.7930 2.5627 H 0 0 -6.2787 5.5170 0.9093 H 0 0 -4.8848 6.5807 0.5353 H 0 0 -6.0446 5.9843 -1.5730 H 0 0 -4.4438 5.1810 -1.5238 H 0 0 -6.8030 4.1426 -3.0817 H 0 0 -5.1350 3.5015 -2.9478 H 0 0 -7.6170 2.0299 -1.9126 H 0 0 -6.8548 1.7162 -3.5050 H 0 0 -7.0807 -0.1347 -1.1356 H 0 0 -6.3527 -0.5227 -2.7272 H 0 0 -4.7477 -0.3908 -0.1165 H 0 0 -5.4528 -1.9068 -0.7620 H 0 0 -2.5000 -1.1338 -0.4520 H 0 0 -3.1893 -2.7001 -0.9148 H 0 0 -2.1470 -2.5252 -3.1594 H 0 0 -1.4915 -0.9305 -2.7527 H 0 0 0.0104 -3.5223 -3.4040 H 0 0 0.6517 -1.8828 -3.2083 H 0 0 1.9889 -2.5995 -1.2533 H 0 0 1.3071 -4.2320 -1.3525 H 0 0 4.2317 -3.2823 -1.7779 H 0 0 3.5889 -4.9464 -1.6084 H 0 0 5.6238 -5.0476 -2.9707 H 0 0 4.2138 -5.3654 -4.0292 H 0 0 6.8631 -4.3087 -4.9104 H 0 0 5.4436 -4.6634 -5.9098 H 0 0 5.2876 -2.2456 -6.5412 H 0 0 6.7245 -1.9008 -5.5631 H 0 0 6.4363 -1.5448 -8.5077 H 0 0 7.8940 -1.2101 -7.5418 H 0 0 8.6332 -1.6225 -9.8171 H 0 0 9.1134 -3.0213 -8.8316 H 0 0 6.7402 -2.8636 -10.5515 H 0 0 8.1271 -3.6452 -10.9065 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 122 > 8.23367999999999 > 79.47509 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.2675 -8.6642 4.6818 N 0 0 0.5627 -7.5156 4.9681 C 0 0 1.3917 -6.5053 5.7285 C 0 0 0.5899 -5.3662 5.9925 O 0 0 1.3093 -4.3676 6.6962 C 0 0 0.3901 -3.1914 6.9490 C 0 0 1.0474 -2.1592 7.6013 N 0 0 -0.7893 -3.1770 6.6068 O 0 0 -0.6064 -7.3305 4.6427 O 0 0 0.3968 -0.9135 7.9538 C 0 0 0.4095 0.0738 6.7970 C 0 0 -0.1891 1.2898 7.2387 O 0 0 -0.2159 2.2693 6.2062 C 0 0 -0.8178 3.5477 6.7636 C 0 0 -0.8275 4.5324 5.7359 O 0 0 -1.3376 5.7812 6.2044 C 0 0 -1.2990 6.7768 5.0563 C 0 0 -2.2965 6.4091 4.1021 O 0 0 -2.2927 7.2853 2.9742 C 0 0 -3.4370 6.8960 2.0523 C 0 0 -3.1428 5.6281 1.4639 O 0 0 -4.1647 5.2236 0.5589 C 0 0 -3.8046 3.8658 -0.0195 C 0 0 -4.8217 3.4857 -0.9397 O 0 0 -4.5732 2.2062 -1.5110 C 0 0 -5.6864 1.8968 -2.4975 C 0 0 -5.4613 0.6087 -3.0600 O 0 0 -6.4644 0.2722 -4.0194 C 0 0 -6.1840 -1.1256 -4.5473 C 0 0 -4.9901 -1.0859 -5.3300 O 0 0 -4.6995 -2.3578 -5.9113 C 0 0 -3.4012 -2.2466 -6.6944 C 0 0 -2.3255 -2.0997 -5.7664 O 0 0 -1.0670 -2.0191 -6.4265 C 0 0 0.0269 -1.8991 -5.3789 C 0 0 1.2867 -1.8492 -6.0397 O 0 0 2.3661 -1.7672 -5.1152 C 0 0 3.6715 -1.7426 -5.8924 C 0 0 4.7534 -1.6837 -4.9691 O 0 0 6.0128 -1.6704 -5.6330 C 0 0 7.1157 -1.6294 -4.5887 C 0 0 8.3746 -1.6222 -5.2538 O 0 0 9.4620 -1.5973 -4.3296 C 0 0 10.7607 -1.5913 -5.1248 C 0 0 11.9112 -1.5634 -4.2337 N 0 0 0.8343 -9.4285 4.1743 H 0 0 2.2345 -8.7919 4.9624 H 0 0 1.7275 -6.9562 6.6689 H 0 0 2.2571 -6.2251 5.1175 H 0 0 1.6553 -4.7593 7.6592 H 0 0 2.1643 -4.0295 6.1001 H 0 0 2.0302 -2.2636 7.8358 H 0 0 -0.6335 -1.1168 8.2674 H 0 0 0.9216 -0.4960 8.8200 H 0 0 1.4401 0.2656 6.4751 H 0 0 -0.1518 -0.3270 5.9447 H 0 0 0.7997 2.4635 5.8407 H 0 0 -0.8135 1.9095 5.3601 H 0 0 -1.8388 3.3608 7.1170 H 0 0 -0.2259 3.8968 7.6183 H 0 0 -2.3654 5.6409 6.5576 H 0 0 -0.7093 6.1410 7.0264 H 0 0 -1.5161 7.7827 5.4314 H 0 0 -0.3153 6.7660 4.5735 H 0 0 -2.4301 8.3175 3.3147 H 0 0 -1.3328 7.1924 2.4540 H 0 0 -4.3727 6.8199 2.6176 H 0 0 -3.5438 7.6459 1.2609 H 0 0 -5.1287 5.1639 1.0786 H 0 0 -4.2656 5.9589 -0.2485 H 0 0 -2.8348 3.9183 -0.5285 H 0 0 -3.7227 3.1249 0.7847 H 0 0 -3.6044 2.2005 -2.0247 H 0 0 -4.5419 1.4413 -0.7259 H 0 0 -6.6566 1.9202 -1.9867 H 0 0 -5.7064 2.6571 -3.2876 H 0 0 -7.4482 0.2946 -3.5382 H 0 0 -6.4363 1.0011 -4.8372 H 0 0 -6.0437 -1.8268 -3.7170 H 0 0 -7.0187 -1.4573 -5.1743 H 0 0 -4.6027 -3.1052 -5.1158 H 0 0 -5.5158 -2.6387 -6.5854 H 0 0 -3.2472 -3.1563 -7.2847 H 0 0 -3.4255 -1.3744 -7.3573 H 0 0 -0.9019 -2.9146 -7.0376 H 0 0 -1.0453 -1.1494 -7.0940 H 0 0 -0.1226 -0.9922 -4.7809 H 0 0 -0.0107 -2.7590 -4.6992 H 0 0 2.2740 -0.8601 -4.5060 H 0 0 2.3508 -2.6293 -4.4376 H 0 0 3.7534 -2.6424 -6.5140 H 0 0 3.6951 -0.8720 -6.5587 H 0 0 6.1217 -2.5661 -6.2564 H 0 0 6.0845 -0.7949 -6.2893 H 0 0 7.0112 -0.7317 -3.9676 H 0 0 7.0403 -2.5032 -3.9303 H 0 0 9.3902 -0.6977 -3.7066 H 0 0 9.4112 -2.4829 -3.6847 H 0 0 10.8072 -2.4754 -5.7710 H 0 0 10.7856 -0.7200 -5.7888 H 0 0 11.9054 -2.3912 -3.6391 H 0 0 12.7672 -1.6133 -4.7845 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 123 > 8.24448 > 79.48589 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.4278 -5.5660 10.5477 N 0 0 -0.5335 -6.2652 11.2426 C 0 0 -1.7495 -6.5785 10.3960 C 0 0 -2.8104 -7.0766 11.1950 O 0 0 -3.8280 -6.1234 11.4525 C 0 0 -3.3979 -5.1280 12.5115 C 0 0 -3.4862 -3.8148 12.0838 N 0 0 -2.9970 -5.4909 13.6153 O 0 0 -0.4156 -6.6095 12.4148 O 0 0 -3.0805 -2.6891 12.9084 C 0 0 -1.5794 -2.4477 12.8220 C 0 0 -1.2598 -2.0305 11.4950 O 0 0 0.1386 -1.7905 11.3358 C 0 0 0.3980 -1.4193 9.8845 C 0 0 0.1562 -2.5710 9.0754 O 0 0 0.3935 -2.3090 7.6970 C 0 0 0.0944 -3.5697 6.9036 C 0 0 0.3446 -3.3117 5.5262 O 0 0 0.0578 -4.4502 4.7131 C 0 0 0.3924 -4.1081 3.2697 C 0 0 -0.5448 -3.1364 2.8033 O 0 0 -0.2919 -2.7674 1.4517 C 0 0 -1.3165 -1.7285 1.0286 C 0 0 -1.0601 -1.3608 -0.3225 O 0 0 -1.9832 -0.3757 -0.7886 C 0 0 -1.6389 -0.0396 -2.2310 C 0 0 -0.3892 0.6513 -2.2472 O 0 0 0.0055 0.9991 -3.5698 C 0 0 1.3418 1.7187 -3.5038 C 0 0 1.7391 2.0680 -4.8252 O 0 0 2.9936 2.7505 -4.8366 C 0 0 3.3426 3.0947 -6.2758 C 0 0 2.4311 4.0936 -6.7349 O 0 0 2.7101 4.4866 -8.0742 C 0 0 1.6973 5.5381 -8.4942 C 0 0 1.9882 5.9436 -9.8273 O 0 0 1.0660 6.9287 -10.2949 C 0 0 1.4584 7.3216 -11.7103 C 0 0 1.2061 6.2128 -12.5743 O 0 0 1.5537 6.5056 -13.9233 C 0 0 1.2597 5.2845 -14.7779 C 0 0 1.6078 5.5772 -16.1267 O 0 0 1.3539 4.4707 -16.9913 C 0 0 1.7466 4.8475 -18.4149 C 0 0 3.1946 4.9906 -18.5328 N 0 0 1.2971 -5.2920 10.9933 H 0 0 0.3073 -5.2945 9.5772 H 0 0 -2.0461 -5.7017 9.8083 H 0 0 -1.4628 -7.3716 9.6970 H 0 0 -4.1537 -5.6418 10.5242 H 0 0 -4.6939 -6.6612 11.8537 H 0 0 -3.8219 -3.6125 11.1471 H 0 0 -3.6348 -1.8176 12.5459 H 0 0 -3.3700 -2.8920 13.9446 H 0 0 -1.2956 -1.6562 13.5245 H 0 0 -1.0227 -3.3596 13.0666 H 0 0 0.4397 -0.9672 11.9921 H 0 0 0.6946 -2.6964 11.6015 H 0 0 -0.2746 -0.6131 9.5707 H 0 0 1.4391 -1.1017 9.7623 H 0 0 -0.2466 -1.4887 7.3511 H 0 0 1.4367 -2.0077 7.5441 H 0 0 0.7285 -4.3929 7.2537 H 0 0 -0.9511 -3.8659 7.0513 H 0 0 0.6701 -5.2960 5.0443 H 0 0 -1.0043 -4.7013 4.8105 H 0 0 1.4043 -3.6929 3.2016 H 0 0 0.3193 -5.0075 2.6489 H 0 0 0.7200 -2.3560 1.3547 H 0 0 -0.3594 -3.6474 0.8008 H 0 0 -2.3288 -2.1391 1.1233 H 0 0 -1.2490 -0.8489 1.6801 H 0 0 -3.0003 -0.7783 -0.7332 H 0 0 -1.9037 0.5179 -0.1593 H 0 0 -1.5511 -0.9560 -2.8255 H 0 0 -2.4143 0.6056 -2.6577 H 0 0 0.0956 0.0977 -4.1878 H 0 0 -0.7482 1.6483 -4.0310 H 0 0 1.2516 2.6197 -2.8852 H 0 0 2.0949 1.0690 -3.0417 H 0 0 2.9122 3.6631 -4.2355 H 0 0 3.7641 2.0968 -4.4139 H 0 0 4.3644 3.4861 -6.3258 H 0 0 3.2542 2.2079 -6.9134 H 0 0 3.7254 4.8949 -8.1445 H 0 0 2.6501 3.6203 -8.7439 H 0 0 0.6829 5.1254 -8.4362 H 0 0 1.7480 6.3996 -7.8176 H 0 0 0.0542 6.5081 -10.2813 H 0 0 1.1109 7.8061 -9.6407 H 0 0 0.8591 8.1780 -12.0374 H 0 0 2.5232 7.5767 -11.7541 H 0 0 0.9758 7.3645 -14.2850 H 0 0 2.6172 6.7640 -13.9927 H 0 0 1.8377 4.4258 -14.4159 H 0 0 0.1963 5.0259 -14.7087 H 0 0 1.9120 3.5904 -16.6500 H 0 0 0.2832 4.2368 -16.9643 H 0 0 1.4051 4.0739 -19.1103 H 0 0 1.2785 5.7966 -18.6962 H 0 0 3.6465 4.1066 -18.3019 H 0 0 3.4361 5.1901 -19.5027 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 124 > 8.25313 > 79.49454 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.1137 -9.6770 14.4098 N 0 0 0.4962 -8.6956 13.5221 C 0 0 0.1582 -9.0492 12.0917 C 0 0 0.5705 -7.9839 11.2518 O 0 0 0.3034 -8.2557 9.8860 C 0 0 0.7694 -7.0786 9.0561 C 0 0 0.5757 -7.2975 7.7005 N 0 0 1.2564 -6.0638 9.5482 O 0 0 1.0501 -7.6515 13.8527 O 0 0 0.9433 -6.3265 6.6896 C 0 0 -0.1754 -5.3286 6.4317 C 0 0 0.2628 -4.4154 5.4279 O 0 0 -0.7372 -3.4516 5.1159 C 0 0 -0.1940 -2.5115 4.0524 C 0 0 -1.1978 -1.5537 3.7350 O 0 0 -0.7565 -0.6323 2.7432 C 0 0 -1.8830 0.3461 2.4560 C 0 0 -1.4532 1.2661 1.4578 O 0 0 -2.4720 2.2085 1.1405 C 0 0 -1.9480 3.1652 0.0825 C 0 0 -2.9723 4.1057 -0.2206 O 0 0 -2.5419 5.0763 -1.1683 C 0 0 -3.6916 6.0351 -1.4301 C 0 0 -3.2584 7.0355 -2.3449 O 0 0 -4.3038 7.9600 -2.6504 C 0 0 -3.7559 9.0056 -3.6081 C 0 0 -3.4791 8.3695 -4.8556 O 0 0 -2.9471 9.2854 -5.8133 C 0 0 -2.6200 8.5117 -7.0808 C 0 0 -1.5164 7.6488 -6.8031 O 0 0 -1.1615 6.8551 -7.9353 C 0 0 0.0317 5.9929 -7.5562 C 0 0 -0.3970 5.0177 -6.6044 O 0 0 0.6751 4.1744 -6.1989 C 0 0 0.1458 3.1399 -5.2205 C 0 0 1.2204 2.2829 -4.8526 O 0 0 0.7980 1.2368 -3.9775 C 0 0 1.9981 0.3476 -3.6917 C 0 0 2.3574 -0.3211 -4.9015 O 0 0 3.5082 -1.1413 -4.7337 C 0 0 3.8405 -1.7868 -6.0682 C 0 0 5.0000 -2.5967 -5.9093 O 0 0 5.3755 -3.2267 -7.1336 C 0 0 6.6218 -4.0718 -6.9002 C 0 0 6.3169 -5.2221 -6.0550 N 0 0 0.2797 -9.5727 15.4050 H 0 0 -0.3435 -10.5319 14.1098 H 0 0 0.6862 -9.9704 11.8210 H 0 0 -0.9240 -9.1989 12.0072 H 0 0 0.8459 -9.1531 9.5683 H 0 0 -0.7727 -8.3940 9.7327 H 0 0 0.1505 -8.1668 7.3916 H 0 0 1.8543 -5.8026 7.0011 H 0 0 1.1844 -6.8741 5.7723 H 0 0 -1.0768 -5.8514 6.0900 H 0 0 -0.4182 -4.7797 7.3494 H 0 0 -1.6416 -3.9514 4.7485 H 0 0 -1.0098 -2.8835 6.0135 H 0 0 0.7068 -2.0073 4.4226 H 0 0 0.0839 -3.0792 3.1564 H 0 0 0.1291 -0.0912 3.0971 H 0 0 -0.4801 -1.1658 1.8261 H 0 0 -2.7714 -0.1971 2.1119 H 0 0 -2.1543 0.8831 3.3731 H 0 0 -3.3636 1.6898 0.7680 H 0 0 -2.7614 2.7676 2.0387 H 0 0 -1.0550 3.6814 0.4545 H 0 0 -1.6647 2.6115 -0.8205 H 0 0 -1.6756 5.6256 -0.7807 H 0 0 -2.2393 4.5874 -2.1020 H 0 0 -4.5472 5.4878 -1.8437 H 0 0 -4.0140 6.4989 -0.4900 H 0 0 -5.1366 7.4180 -3.1125 H 0 0 -4.6433 8.4432 -1.7277 H 0 0 -4.4971 9.7972 -3.7609 H 0 0 -2.8303 9.4369 -3.2108 H 0 0 -3.6942 10.0572 -6.0273 H 0 0 -2.0411 9.7487 -5.4064 H 0 0 -3.4804 7.9097 -7.3940 H 0 0 -2.3420 9.2064 -7.8808 H 0 0 -2.0142 6.2267 -8.2155 H 0 0 -0.8954 7.5126 -8.7700 H 0 0 0.4196 5.4846 -8.4454 H 0 0 0.8201 6.6087 -7.1091 H 0 0 1.1121 3.6729 -7.0710 H 0 0 1.4653 4.7695 -5.7251 H 0 0 -0.2658 3.6336 -4.3323 H 0 0 -0.6602 2.5617 -5.6879 H 0 0 0.4225 1.6733 -3.0458 H 0 0 0.0038 0.6582 -4.4630 H 0 0 2.8455 0.9519 -3.3488 H 0 0 1.7415 -0.3960 -2.9299 H 0 0 4.3571 -0.5387 -4.3886 H 0 0 3.3160 -1.9135 -3.9792 H 0 0 2.9966 -2.3976 -6.4103 H 0 0 4.0213 -1.0126 -6.8235 H 0 0 4.5489 -3.8417 -7.5095 H 0 0 5.6008 -2.4531 -7.8773 H 0 0 7.0133 -4.4261 -7.8590 H 0 0 7.3964 -3.4739 -6.4088 H 0 0 5.6181 -5.8072 -6.5114 H 0 0 7.1517 -5.7985 -5.9561 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 125 > 8.26649 > 79.5079 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.7831 -3.5748 12.7606 N 0 0 -1.0895 -4.4922 12.0020 C 0 0 -1.5185 -4.4838 10.5523 C 0 0 -0.7699 -5.4626 9.8510 O 0 0 -1.1151 -5.5004 8.4757 C 0 0 -0.2609 -6.5727 7.8450 C 0 0 1.0412 -6.1550 7.6248 N 0 0 -0.7119 -7.6815 7.5681 O 0 0 -0.2201 -5.2339 12.4504 O 0 0 2.0479 -6.9999 7.0046 C 0 0 1.9858 -6.9123 5.4859 C 0 0 2.3844 -5.6005 5.0892 O 0 0 2.3016 -5.4241 3.6747 C 0 0 2.7183 -3.9995 3.3459 C 0 0 1.7234 -3.1100 3.8555 O 0 0 2.0520 -1.7447 3.5968 C 0 0 0.9646 -0.8657 4.1936 C 0 0 -0.2296 -1.0371 3.4291 O 0 0 -1.2946 -0.2258 3.9268 C 0 0 -2.5141 -0.4291 3.0418 C 0 0 -2.2338 0.1256 1.7564 O 0 0 -3.3616 0.0565 0.8909 C 0 0 -2.9577 0.5983 -0.4695 C 0 0 -4.0949 0.5924 -1.3260 O 0 0 -3.7613 1.0286 -2.6392 C 0 0 -5.0290 1.1033 -3.4729 C 0 0 -4.6741 1.5125 -4.7885 O 0 0 -5.8197 1.7188 -5.6151 C 0 0 -5.3362 2.1202 -6.9998 C 0 0 -4.6998 3.3946 -6.8998 O 0 0 -4.1479 3.8140 -8.1479 C 0 0 -3.4199 5.1312 -7.9309 C 0 0 -2.2806 4.8817 -7.1062 O 0 0 -1.5105 6.0643 -6.8891 C 0 0 -0.3654 5.7241 -5.9481 C 0 0 0.5387 4.8525 -6.6282 O 0 0 1.6272 4.4678 -5.7950 C 0 0 2.5280 3.5244 -6.5739 C 0 0 3.6078 3.1267 -5.7354 O 0 0 4.4894 2.2220 -6.4019 C 0 0 5.6038 1.8378 -5.4415 C 0 0 6.4371 2.9790 -5.2337 O 0 0 7.5138 2.6918 -4.3419 C 0 0 8.3628 3.9446 -4.1638 C 0 0 9.0836 4.2566 -5.3942 N 0 0 -1.5980 -3.4727 13.7529 H 0 0 -2.4973 -2.9719 12.3647 H 0 0 -2.5880 -4.7154 10.4959 H 0 0 -1.3278 -3.4899 10.1322 H 0 0 -2.1711 -5.7627 8.3504 H 0 0 -0.9195 -4.5339 7.9981 H 0 0 1.3133 -5.2133 7.8914 H 0 0 3.0192 -6.6563 7.3745 H 0 0 1.8864 -8.0330 7.3289 H 0 0 2.6763 -7.6417 5.0482 H 0 0 0.9714 -7.1178 5.1250 H 0 0 2.9747 -6.1337 3.1817 H 0 0 1.2709 -5.6034 3.3487 H 0 0 3.6818 -3.7671 3.8134 H 0 0 2.7936 -3.8743 2.2605 H 0 0 3.0145 -1.5099 4.0641 H 0 0 2.1187 -1.5903 2.5140 H 0 0 0.7694 -1.1511 5.2335 H 0 0 1.2734 0.1844 4.1500 H 0 0 -1.5263 -0.5251 4.9546 H 0 0 -0.9850 0.8253 3.9090 H 0 0 -2.7328 -1.4968 2.9291 H 0 0 -3.3784 0.0816 3.4800 H 0 0 -3.7058 -0.9801 0.7937 H 0 0 -4.1879 0.6479 1.3026 H 0 0 -2.5715 1.6197 -0.3671 H 0 0 -2.1577 -0.0204 -0.8940 H 0 0 -3.2833 2.0152 -2.6033 H 0 0 -3.0503 0.3300 -3.0962 H 0 0 -5.5224 0.1248 -3.5041 H 0 0 -5.7285 1.8188 -3.0242 H 0 0 -6.3998 0.7918 -5.6748 H 0 0 -6.4354 2.5144 -5.1810 H 0 0 -4.6153 1.3848 -7.3746 H 0 0 -6.1839 2.1916 -7.6894 H 0 0 -3.4481 3.0519 -8.5091 H 0 0 -4.9573 3.9465 -8.8736 H 0 0 -3.0917 5.5381 -8.8933 H 0 0 -4.0744 5.8516 -7.4276 H 0 0 -1.1240 6.4201 -7.8506 H 0 0 -2.1448 6.8344 -6.4369 H 0 0 0.1634 6.6388 -5.6592 H 0 0 -0.7472 5.2195 -5.0533 H 0 0 2.1925 5.3528 -5.4793 H 0 0 1.2551 3.9681 -4.8925 H 0 0 1.9578 2.6458 -6.8988 H 0 0 2.9107 4.0261 -7.4707 H 0 0 3.9315 1.3271 -6.6983 H 0 0 4.9026 2.7120 -7.2908 H 0 0 5.1864 1.5172 -4.4803 H 0 0 6.2021 1.0284 -5.8735 H 0 0 7.1020 2.3952 -3.3703 H 0 0 8.1164 1.8635 -4.7337 H 0 0 7.7293 4.7973 -3.8971 H 0 0 9.0886 3.7871 -3.3599 H 0 0 8.4170 4.4153 -6.1489 H 0 0 9.5948 5.1301 -5.2741 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 126 > 8.42359999999999 > 79.66501 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.1667 -7.4458 7.1457 N 0 0 0.2899 -6.1865 6.6004 C 0 0 -0.1643 -6.1353 5.1591 C 0 0 0.0129 -4.8151 4.6739 O 0 0 -0.4036 -4.6908 3.3231 C 0 0 -0.1744 -3.2507 2.9344 C 0 0 -1.1219 -2.3979 3.4762 N 0 0 0.7617 -2.9139 2.2135 O 0 0 0.7191 -5.2140 7.2145 O 0 0 -1.1073 -0.9672 3.2537 C 0 0 -0.2339 -0.2464 4.2689 C 0 0 -0.3169 1.1511 4.0058 O 0 0 0.4838 1.9173 4.9073 C 0 0 0.3122 3.3846 4.5483 C 0 0 -1.0163 3.7751 4.8978 O 0 0 -1.3610 5.0459 4.3482 C 0 0 -2.7715 5.3997 4.7919 C 0 0 -3.6668 4.4136 4.2782 O 0 0 -5.0331 4.7806 4.4657 C 0 0 -5.9031 3.5725 4.1569 C 0 0 -5.7268 3.2153 2.7862 O 0 0 -6.5459 2.1037 2.4204 C 0 0 -6.1444 1.6491 1.0264 C 0 0 -4.8496 1.0518 1.1118 O 0 0 -4.4044 0.5626 -0.1480 C 0 0 -3.0280 -0.0546 0.0329 C 0 0 -2.5871 -0.5665 -1.2193 O 0 0 -1.2743 -1.1228 -1.1324 C 0 0 -0.9106 -1.7028 -2.4901 C 0 0 -0.7707 -0.6281 -3.4206 O 0 0 -0.4855 -1.1027 -4.7375 C 0 0 -0.3755 0.0946 -5.6685 C 0 0 0.8274 0.7995 -5.3597 O 0 0 0.9819 1.9644 -6.1722 C 0 0 2.3075 2.6207 -5.8209 C 0 0 3.3624 1.7837 -6.2968 O 0 0 4.6480 2.3086 -5.9638 C 0 0 5.7079 1.3764 -6.5289 C 0 0 5.6463 0.1385 -5.8194 O 0 0 6.6207 -0.7920 -6.2933 C 0 0 6.4691 -2.0868 -5.5111 C 0 0 6.8752 -1.8509 -4.1625 O 0 0 6.7522 -3.0245 -3.3598 C 0 0 7.1869 -2.7033 -1.9349 C 0 0 6.2338 -1.8028 -1.2934 N 0 0 0.4351 -7.6259 8.1076 H 0 0 -0.1934 -8.2339 6.6172 H 0 0 0.4374 -6.8371 4.5709 H 0 0 -1.2222 -6.4168 5.1109 H 0 0 0.1947 -5.3393 2.6743 H 0 0 -1.4645 -4.9431 3.2170 H 0 0 -1.8498 -2.7778 4.0743 H 0 0 -0.7534 -0.7599 2.2374 H 0 0 -2.1408 -0.6092 3.3151 H 0 0 -0.5848 -0.4526 5.2869 H 0 0 0.8072 -0.5793 4.1843 H 0 0 0.1515 1.7299 5.9344 H 0 0 1.5334 1.6249 4.7964 H 0 0 1.0208 4.0006 5.1114 H 0 0 0.4707 3.5284 3.4732 H 0 0 -0.6538 5.8047 4.6998 H 0 0 -1.3194 4.9821 3.2549 H 0 0 -2.8398 5.3959 5.8853 H 0 0 -3.0431 6.3896 4.4093 H 0 0 -5.1986 5.0981 5.5011 H 0 0 -5.2675 5.6066 3.7854 H 0 0 -5.6027 2.7261 4.7849 H 0 0 -6.9556 3.8125 4.3423 H 0 0 -6.4009 1.2879 3.1380 H 0 0 -7.5944 2.4194 2.4275 H 0 0 -6.8612 0.9083 0.6563 H 0 0 -6.1025 2.5015 0.3393 H 0 0 -5.1053 -0.1882 -0.5320 H 0 0 -4.3562 1.3806 -0.8767 H 0 0 -2.3249 0.7002 0.4053 H 0 0 -3.0758 -0.8630 0.7719 H 0 0 -0.5694 -0.3324 -0.8518 H 0 0 -1.2627 -1.9148 -0.3756 H 0 0 0.0377 -2.2465 -2.4223 H 0 0 -1.7007 -2.3790 -2.8360 H 0 0 0.4549 -1.6649 -4.7211 H 0 0 -1.3010 -1.7541 -5.0699 H 0 0 -0.3331 -0.2472 -6.7082 H 0 0 -1.2324 0.7642 -5.5334 H 0 0 0.9677 1.6735 -7.2287 H 0 0 0.1578 2.6561 -5.9674 H 0 0 2.3792 3.5996 -6.3067 H 0 0 2.3997 2.7378 -4.7352 H 0 0 4.7582 3.3062 -6.4022 H 0 0 4.7379 2.3713 -4.8735 H 0 0 5.5227 1.1898 -7.5927 H 0 0 6.7008 1.8202 -6.3987 H 0 0 6.4529 -0.9815 -7.3589 H 0 0 7.6211 -0.3701 -6.1452 H 0 0 5.4239 -2.4162 -5.5195 H 0 0 7.1054 -2.8630 -5.9497 H 0 0 5.7181 -3.3892 -3.3813 H 0 0 7.4054 -3.8044 -3.7680 H 0 0 7.2546 -3.6272 -1.3513 H 0 0 8.1713 -2.2239 -1.9400 H 0 0 5.3154 -2.2434 -1.2582 H 0 0 6.5138 -1.6491 -0.3255 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 127 > 8.42437 > 79.66578 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.8847 -13.3307 17.9585 N 0 0 -4.0281 -12.1731 17.2255 C 0 0 -2.7196 -11.4362 17.0504 C 0 0 -2.9575 -10.2636 16.2899 O 0 0 -1.7692 -9.5182 16.0847 C 0 0 -2.1035 -8.2834 15.2747 C 0 0 -0.9811 -7.5021 15.0450 N 0 0 -3.2384 -8.0282 14.8810 O 0 0 -5.0968 -11.7819 16.7653 O 0 0 -1.0282 -6.2628 14.2957 C 0 0 -0.8758 -6.5004 12.8009 C 0 0 -0.9071 -5.2363 12.1428 O 0 0 -0.7445 -5.3671 10.7344 C 0 0 -0.7906 -3.9821 10.1109 C 0 0 -0.6045 -4.1024 8.7043 O 0 0 -0.6350 -2.8326 8.0609 C 0 0 -0.3999 -3.0271 6.5721 C 0 0 -0.4237 -1.7520 5.9395 O 0 0 -0.1844 -1.8477 4.5393 C 0 0 -0.2191 -0.4490 3.9462 C 0 0 0.0406 -0.5320 2.5486 O 0 0 0.0303 0.7535 1.9364 C 0 0 0.3423 0.5991 0.4571 C 0 0 0.3431 1.8904 -0.1423 O 0 0 0.6602 1.8339 -1.5290 C 0 0 0.6523 3.2486 -2.0842 C 0 0 0.9942 3.2062 -3.4658 O 0 0 1.0130 4.5085 -4.0410 C 0 0 1.4125 4.3964 -5.5027 C 0 0 1.4375 5.7031 -6.0668 O 0 0 1.8250 5.6832 -7.4363 C 0 0 1.8283 7.1101 -7.9584 C 0 0 2.2238 7.0986 -9.3258 O 0 0 2.2502 8.4157 -9.8779 C 0 0 2.6871 8.3225 -11.3311 C 0 0 1.6485 7.6862 -12.0767 O 0 0 1.9777 7.5857 -13.4580 C 0 0 0.8364 6.8929 -14.1828 C 0 0 1.1594 6.8103 -15.5667 O 0 0 0.1314 6.1578 -16.3130 C 0 0 0.5428 6.1302 -17.7765 C 0 0 1.6545 5.2446 -17.9176 O 0 0 2.1003 5.1664 -19.2714 C 0 0 3.2840 4.2101 -19.3261 C 0 0 3.7782 4.0792 -20.6887 N 0 0 -4.6827 -13.9260 18.1538 H 0 0 -2.9886 -13.6316 18.3281 H 0 0 -2.3257 -11.1721 18.0383 H 0 0 -2.0116 -12.0886 16.5270 H 0 0 -1.3476 -9.2080 17.0473 H 0 0 -1.0385 -10.1186 15.5313 H 0 0 -0.0806 -7.8051 15.4044 H 0 0 -1.9728 -5.7470 14.5031 H 0 0 -0.2222 -5.6190 14.6644 H 0 0 0.0761 -7.0035 12.5931 H 0 0 -1.6913 -7.1309 12.4276 H 0 0 0.2142 -5.8487 10.5076 H 0 0 -1.5420 -5.9934 10.3172 H 0 0 -1.7556 -3.5072 10.3252 H 0 0 -0.0042 -3.3516 10.5430 H 0 0 -1.6052 -2.3491 8.2270 H 0 0 0.1402 -2.1784 8.4779 H 0 0 0.5683 -3.5147 6.4066 H 0 0 -1.1782 -3.6735 6.1493 H 0 0 0.7925 -2.3098 4.3531 H 0 0 -0.9488 -2.4757 4.0664 H 0 0 -1.2007 0.0077 4.1216 H 0 0 0.5346 0.1814 4.4333 H 0 0 -0.9516 1.2246 2.0651 H 0 0 0.7772 1.4033 2.4085 H 0 0 1.3207 0.1206 0.3289 H 0 0 -0.4094 -0.0395 -0.0219 H 0 0 1.6480 1.3802 -1.6734 H 0 0 -0.0740 1.2170 -2.0606 H 0 0 -0.3406 3.6959 -1.9543 H 0 0 1.3723 3.8683 -1.5361 H 0 0 0.0226 4.9718 -3.9575 H 0 0 1.7271 5.1475 -3.5076 H 0 0 2.4008 3.9284 -5.5861 H 0 0 0.6956 3.7654 -6.0415 H 0 0 2.8240 5.2434 -7.5408 H 0 0 1.1261 5.0714 -8.0191 H 0 0 0.8278 7.5477 -7.8577 H 0 0 2.5221 7.7222 -7.3696 H 0 0 1.2487 8.8548 -9.8077 H 0 0 2.9629 9.0288 -9.3156 H 0 0 2.8566 9.3278 -11.7317 H 0 0 3.6050 7.7303 -11.4170 H 0 0 2.1391 8.5844 -13.8814 H 0 0 2.9046 7.0138 -13.5861 H 0 0 0.6839 5.8891 -13.7684 H 0 0 -0.0935 7.4575 -14.0449 H 0 0 0.0040 5.1381 -15.9325 H 0 0 -0.8056 6.7141 -16.2018 H 0 0 -0.2890 5.7664 -18.3893 H 0 0 0.8368 7.1321 -18.1090 H 0 0 1.2823 4.8001 -19.9032 H 0 0 2.3973 6.1644 -19.6152 H 0 0 4.0844 4.5683 -18.6685 H 0 0 2.9856 3.2272 -18.9445 H 0 0 4.0891 4.9874 -21.0309 H 0 0 4.5992 3.4754 -20.6947 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 128 > 8.43507 > 79.67648 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.0666 -8.9634 12.7259 N 0 0 0.5735 -7.8306 12.1163 C 0 0 0.5538 -7.9497 10.6091 C 0 0 0.0372 -6.7467 10.0654 O 0 0 -0.0057 -6.7842 8.6488 C 0 0 -0.5484 -5.4643 8.1441 C 0 0 -0.5912 -5.4244 6.7585 N 0 0 -0.8978 -4.5540 8.8909 O 0 0 0.1928 -6.8356 12.7261 O 0 0 -1.0554 -4.2658 6.0227 C 0 0 0.0514 -3.2393 5.8361 C 0 0 -0.4719 -2.1455 5.0866 O 0 0 0.5091 -1.1274 4.8852 C 0 0 -0.1208 -0.0055 4.0758 C 0 0 -1.0962 0.6478 4.8894 O 0 0 -1.7214 1.7229 4.1973 C 0 0 -2.7462 2.3683 5.1145 C 0 0 -3.3538 3.4504 4.4182 O 0 0 -4.3345 4.1163 5.2144 C 0 0 -4.9089 5.2618 4.3960 C 0 0 -5.6889 4.7097 3.3344 O 0 0 -6.1604 5.7196 2.4419 C 0 0 -7.0159 5.0580 1.3733 C 0 0 -6.1790 4.2189 0.5762 O 0 0 -6.9055 3.6107 -0.4922 C 0 0 -5.9773 2.6569 -1.2271 C 0 0 -4.9677 3.4196 -1.8896 O 0 0 -4.0792 2.5855 -2.6258 C 0 0 -3.0049 3.4517 -3.2616 C 0 0 -2.1321 2.6142 -4.0121 O 0 0 -1.0748 3.3531 -4.6140 C 0 0 -0.2172 2.3973 -5.4261 C 0 0 0.8524 3.1275 -6.0174 O 0 0 1.6742 2.2929 -6.8265 C 0 0 2.8101 3.1259 -7.3955 C 0 0 3.6127 2.2919 -8.2239 O 0 0 4.7267 2.9986 -8.7703 C 0 0 5.5072 2.0451 -9.6610 C 0 0 6.1121 1.0490 -8.8357 O 0 0 6.8404 0.0981 -9.6045 C 0 0 7.4430 -0.9303 -8.6628 C 0 0 8.1618 -1.8871 -9.4332 O 0 0 8.7590 -2.8890 -8.6111 C 0 0 9.5066 -3.8802 -9.4953 C 0 0 10.6780 -3.2536 -10.1003 N 0 0 1.1368 -9.0227 13.7363 H 0 0 1.3756 -9.7732 12.1979 H 0 0 1.5766 -8.1164 10.2531 H 0 0 -0.0832 -8.7956 10.3276 H 0 0 1.0021 -6.9314 8.2446 H 0 0 -0.6660 -7.5915 8.3128 H 0 0 -0.2737 -6.2293 6.2262 H 0 0 -1.4253 -4.6117 5.0515 H 0 0 -1.9045 -3.8162 6.5505 H 0 0 0.4100 -2.8828 6.8089 H 0 0 0.8955 -3.6860 5.2972 H 0 0 0.8444 -0.7533 5.8591 H 0 0 1.3594 -1.5479 4.3375 H 0 0 0.6486 0.7170 3.7828 H 0 0 -0.6102 -0.4081 3.1818 H 0 0 -0.9717 2.4636 3.8942 H 0 0 -2.2127 1.3536 3.2891 H 0 0 -3.5044 1.6326 5.4082 H 0 0 -2.2584 2.7310 6.0272 H 0 0 -5.1221 3.4042 5.4850 H 0 0 -3.8604 4.5076 6.1208 H 0 0 -5.5528 5.8863 5.0242 H 0 0 -4.0997 5.8698 3.9757 H 0 0 -6.7582 6.4491 2.9989 H 0 0 -5.3004 6.2198 1.9827 H 0 0 -7.7964 4.4444 1.8371 H 0 0 -7.4759 5.8241 0.7397 H 0 0 -7.7576 3.0553 -0.0854 H 0 0 -7.2640 4.3940 -1.1693 H 0 0 -5.4996 1.9706 -0.5188 H 0 0 -6.5458 2.0852 -1.9687 H 0 0 -3.6163 1.8448 -1.9626 H 0 0 -4.6307 2.0413 -3.4019 H 0 0 -3.4649 4.2008 -3.9171 H 0 0 -2.4448 3.9846 -2.4839 H 0 0 -1.4812 4.1364 -5.2650 H 0 0 -0.4678 3.8403 -3.8416 H 0 0 0.1797 1.6065 -4.7782 H 0 0 -0.8256 1.9192 -6.2033 H 0 0 2.0796 1.4667 -6.2300 H 0 0 1.0829 1.8584 -7.6414 H 0 0 2.4079 3.9624 -7.9793 H 0 0 3.4121 3.5444 -6.5801 H 0 0 4.3647 3.8469 -9.3612 H 0 0 5.3584 3.3603 -7.9513 H 0 0 4.8357 1.5596 -10.3781 H 0 0 6.2889 2.5924 -10.1985 H 0 0 6.1761 -0.3968 -10.3232 H 0 0 7.6344 0.5985 -10.1717 H 0 0 8.1141 -0.4372 -7.9494 H 0 0 6.6494 -1.4248 -8.0899 H 0 0 9.4351 -2.4246 -7.8831 H 0 0 7.9696 -3.4188 -8.0653 H 0 0 9.8277 -4.7402 -8.8988 H 0 0 8.8513 -4.2395 -10.2957 H 0 0 11.3146 -2.9381 -9.3696 H 0 0 11.1891 -3.9479 -10.6439 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 129 > 8.44028 > 79.68169 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.6128 -6.2924 5.8910 N 0 0 0.3189 -6.3719 5.4307 C 0 0 -0.7116 -6.4249 6.5390 C 0 0 -0.5616 -5.3716 7.4731 O 0 0 -1.0590 -4.1310 6.9981 C 0 0 -0.9079 -3.1014 8.0987 C 0 0 -1.4255 -1.8706 7.7248 N 0 0 -0.3878 -3.3516 9.1829 O 0 0 0.0117 -6.4370 4.2435 O 0 0 -1.4221 -0.7128 8.6035 C 0 0 -0.1205 0.0701 8.4983 C 0 0 -0.0471 0.6549 7.1994 O 0 0 1.1203 1.4625 7.0391 C 0 0 1.1498 1.9587 5.6024 C 0 0 1.4393 0.8444 4.7579 O 0 0 1.2830 1.1638 3.3759 C 0 0 1.6619 -0.0604 2.5581 C 0 0 0.7419 -1.1088 2.8640 O 0 0 0.9911 -2.2782 2.0848 C 0 0 0.0762 -3.3887 2.5757 C 0 0 -1.2740 -3.0288 2.2857 O 0 0 -2.1872 -4.0716 2.6294 C 0 0 -3.5983 -3.5899 2.3325 C 0 0 -3.7172 -3.3861 0.9246 O 0 0 -5.0296 -2.9620 0.5548 C 0 0 -5.0085 -2.5799 -0.9170 C 0 0 -4.2432 -1.3813 -1.0493 O 0 0 -4.1585 -0.9441 -2.4058 C 0 0 -3.3529 0.3463 -2.4348 C 0 0 -1.9937 0.0329 -2.1278 O 0 0 -1.1970 1.1737 -1.8071 C 0 0 -0.8954 2.0411 -3.0219 C 0 0 -0.1233 1.2778 -3.9490 O 0 0 0.2204 2.0429 -5.0995 C 0 0 1.0598 1.1832 -6.0289 C 0 0 1.4212 1.9639 -7.1629 O 0 0 2.2341 1.2289 -8.0783 C 0 0 2.6017 2.1469 -9.2331 C 0 0 3.4812 3.1580 -8.7392 O 0 0 3.8570 4.0817 -9.7612 C 0 0 4.7728 5.1284 -9.1467 C 0 0 4.0030 5.9294 -8.2488 O 0 0 4.7982 6.9345 -7.6208 C 0 0 3.9020 7.7290 -6.6806 C 0 0 4.6611 8.7682 -6.0007 N 0 0 2.3960 -6.2632 5.2468 H 0 0 1.8317 -6.2472 6.8811 H 0 0 -1.7209 -6.4278 6.1121 H 0 0 -0.5753 -7.3705 7.0748 H 0 0 -0.4885 -3.7994 6.1243 H 0 0 -2.1204 -4.2214 6.7412 H 0 0 -1.8192 -1.7577 6.7951 H 0 0 -2.2727 -0.0912 8.3059 H 0 0 -1.5728 -1.0540 9.6329 H 0 0 -0.1122 0.8652 9.2522 H 0 0 0.7446 -0.5838 8.6570 H 0 0 1.0665 2.3112 7.7289 H 0 0 2.0109 0.8620 7.2561 H 0 0 0.1783 2.3862 5.3292 H 0 0 1.9345 2.7118 5.4766 H 0 0 0.2375 1.4335 3.1894 H 0 0 1.9339 2.0054 3.1160 H 0 0 1.6121 0.1743 1.4893 H 0 0 2.6741 -0.3905 2.8170 H 0 0 0.7881 -2.0511 1.0323 H 0 0 2.0364 -2.5842 2.2016 H 0 0 0.3254 -4.3248 2.0645 H 0 0 0.1833 -3.5184 3.6580 H 0 0 -1.9555 -4.9595 2.0306 H 0 0 -2.0907 -4.3084 3.6945 H 0 0 -4.3270 -4.3401 2.6578 H 0 0 -3.7892 -2.6415 2.8473 H 0 0 -5.7296 -3.7873 0.7213 H 0 0 -5.3222 -2.0996 1.1646 H 0 0 -4.5438 -3.3725 -1.5139 H 0 0 -6.0290 -2.3978 -1.2703 H 0 0 -3.6665 -1.7192 -3.0039 H 0 0 -5.1673 -0.7617 -2.7911 H 0 0 -3.4040 0.7860 -3.4352 H 0 0 -3.7486 1.0530 -1.6966 H 0 0 -1.6856 1.7574 -1.0190 H 0 0 -0.2578 0.7854 -1.3982 H 0 0 -1.8149 2.3792 -3.5095 H 0 0 -0.3179 2.9173 -2.7063 H 0 0 -0.6874 2.3772 -5.6159 H 0 0 0.7857 2.9354 -4.8051 H 0 0 1.9588 0.8348 -5.5065 H 0 0 0.4904 0.3004 -6.3429 H 0 0 3.1380 0.8853 -7.5626 H 0 0 1.6699 0.3672 -8.4507 H 0 0 3.1112 1.5760 -10.0166 H 0 0 1.7031 2.6204 -9.6443 H 0 0 4.3849 3.5451 -10.5567 H 0 0 2.9564 4.5552 -10.1680 H 0 0 5.5853 4.6459 -8.5919 H 0 0 5.1895 5.7663 -9.9334 H 0 0 5.6126 6.4585 -7.0616 H 0 0 5.2276 7.5901 -8.3878 H 0 0 3.0730 8.1748 -7.2423 H 0 0 3.4503 7.0575 -5.9418 H 0 0 5.0508 9.4141 -6.6861 H 0 0 4.0337 9.3174 -5.4147 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 130 > 8.44418 > 79.68559 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.0564 -7.4241 7.8701 N 0 0 -1.9890 -6.5955 7.6019 C 0 0 -1.4217 -5.9630 8.8527 C 0 0 -0.3308 -5.1377 8.4822 O 0 0 0.2311 -4.4682 9.6001 C 0 0 1.3415 -3.6023 9.0575 C 0 0 0.8631 -2.5039 8.3624 N 0 0 2.5259 -3.8749 9.2356 O 0 0 -1.5472 -6.3916 6.4748 O 0 0 1.7434 -1.5629 7.6932 C 0 0 1.0108 -0.2868 7.3095 C 0 0 0.0317 -0.6035 6.3202 O 0 0 -0.6492 0.5566 5.8556 C 0 0 -1.7446 0.1236 4.8958 C 0 0 -2.3907 1.2841 4.3839 O 0 0 -3.4922 0.9473 3.5390 C 0 0 -4.0575 2.2302 2.9507 C 0 0 -3.1166 2.7379 2.0045 O 0 0 -3.5685 3.9495 1.3981 C 0 0 -2.5276 4.3824 0.3780 C 0 0 -2.5538 3.4542 -0.7071 O 0 0 -1.5108 3.7052 -1.6488 C 0 0 -1.6222 2.6866 -2.7720 C 0 0 -1.3626 1.3903 -2.2320 O 0 0 -1.3366 0.3869 -3.2467 C 0 0 -1.2215 -0.9743 -2.5789 C 0 0 0.0499 -1.0610 -1.9356 O 0 0 0.2620 -2.3481 -1.3534 C 0 0 1.6024 -2.3378 -0.6355 C 0 0 2.6315 -2.1742 -1.6103 O 0 0 3.9335 -2.1821 -1.0230 C 0 0 4.9370 -1.8225 -2.1068 C 0 0 4.7471 -0.4467 -2.4387 O 0 0 5.5611 -0.0407 -3.5385 C 0 0 5.2996 1.4341 -3.8011 C 0 0 3.9537 1.5781 -4.2572 O 0 0 3.6157 2.9454 -4.4921 C 0 0 2.1555 3.0128 -4.9102 C 0 0 2.0281 2.4390 -6.2116 O 0 0 0.6810 2.4693 -6.6706 C 0 0 0.6221 1.8453 -8.0542 C 0 0 -0.7272 1.8703 -8.5070 O 0 0 -0.8592 1.3068 -9.8112 C 0 0 -2.3235 1.3555 -10.2311 C 0 0 -2.7550 2.7329 -10.4490 N 0 0 -3.5358 -7.9152 7.1229 H 0 0 -3.4019 -7.5769 8.8121 H 0 0 -2.2039 -5.3647 9.3334 H 0 0 -1.0828 -6.7530 9.5318 H 0 0 -0.5178 -3.8444 10.1004 H 0 0 0.6465 -5.1897 10.3112 H 0 0 -0.1389 -2.4041 8.2262 H 0 0 2.5828 -1.3400 8.3602 H 0 0 2.1317 -2.0717 6.8042 H 0 0 0.5189 0.1548 8.1838 H 0 0 1.7248 0.4339 6.8955 H 0 0 -1.0879 1.1059 6.6973 H 0 0 0.0556 1.2262 5.3486 H 0 0 -1.3155 -0.4602 4.0726 H 0 0 -2.4663 -0.5156 5.4188 H 0 0 -3.1468 0.2819 2.7395 H 0 0 -4.2579 0.4414 4.1366 H 0 0 -5.0034 2.0192 2.4404 H 0 0 -4.2177 2.9768 3.7365 H 0 0 -4.5327 3.7718 0.9090 H 0 0 -3.6794 4.7189 2.1696 H 0 0 -2.7646 5.3818 -0.0017 H 0 0 -1.5303 4.3853 0.8325 H 0 0 -1.6165 4.7186 -2.0503 H 0 0 -0.5427 3.6064 -1.1448 H 0 0 -2.6320 2.6965 -3.1971 H 0 0 -0.8908 2.9149 -3.5542 H 0 0 -2.2594 0.4324 -3.8354 H 0 0 -0.4739 0.5662 -3.8973 H 0 0 -2.0090 -1.0974 -1.8269 H 0 0 -1.3051 -1.7639 -3.3335 H 0 0 -0.5400 -2.5644 -0.6394 H 0 0 0.2621 -3.1020 -2.1486 H 0 0 1.6454 -1.5031 0.0731 H 0 0 1.7498 -3.2833 -0.1027 H 0 0 3.9737 -1.4484 -0.2100 H 0 0 4.1416 -3.1829 -0.6306 H 0 0 5.9584 -1.9646 -1.7389 H 0 0 4.7733 -2.4394 -2.9978 H 0 0 6.6160 -0.1962 -3.2889 H 0 0 5.2967 -0.6363 -4.4194 H 0 0 5.4304 2.0116 -2.8790 H 0 0 5.9850 1.8052 -4.5704 H 0 0 3.7615 3.5190 -3.5703 H 0 0 4.2616 3.3432 -5.2827 H 0 0 1.5329 2.4491 -4.2066 H 0 0 1.8259 4.0568 -4.9421 H 0 0 0.0339 1.9134 -5.9823 H 0 0 0.3177 3.5032 -6.7098 H 0 0 1.2643 2.4046 -8.7451 H 0 0 0.9892 0.8127 -8.0163 H 0 0 -0.2286 1.8534 -10.5228 H 0 0 -0.5287 0.2619 -9.7828 H 0 0 -2.4621 0.7860 -11.1557 H 0 0 -2.9533 0.9114 -9.4533 H 0 0 -2.1935 3.1555 -11.1870 H 0 0 -3.7174 2.7357 -10.7845 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 131 > 8.44622 > 79.68763 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -4.9559 -7.0309 14.2564 N 0 0 -3.9611 -7.0482 13.3035 C 0 0 -2.5826 -6.8971 13.9061 C 0 0 -1.6274 -6.9327 12.8597 O 0 0 -0.3054 -6.7555 13.3446 C 0 0 0.6008 -6.7796 12.1378 C 0 0 0.4490 -5.6565 11.3415 N 0 0 1.3761 -7.7081 11.9245 O 0 0 -4.1685 -7.1701 12.0996 O 0 0 1.1847 -5.4541 10.1054 C 0 0 0.5360 -6.1899 8.9405 C 0 0 -0.7558 -5.6296 8.7069 O 0 0 -1.4108 -6.2459 7.5977 C 0 0 -2.8225 -5.6891 7.5060 C 0 0 -2.7472 -4.3118 7.1368 O 0 0 -4.0421 -3.7121 7.0738 C 0 0 -3.8773 -2.2470 6.7036 C 0 0 -3.4509 -2.1670 5.3428 O 0 0 -3.2722 -0.8171 4.9280 C 0 0 -2.8607 -0.8041 3.4658 C 0 0 -2.6878 0.5478 3.0559 O 0 0 -2.3304 0.6433 1.6816 C 0 0 -2.1615 2.1107 1.3270 C 0 0 -1.8265 2.2130 -0.0524 O 0 0 -1.6429 3.5719 -0.4511 C 0 0 -1.3174 3.5985 -1.9357 C 0 0 -0.0217 3.0286 -2.1252 O 0 0 0.3572 3.0304 -3.4970 C 0 0 1.7391 2.4127 -3.6239 C 0 0 2.1209 2.4362 -4.9947 O 0 0 3.4171 1.8716 -5.1955 C 0 0 3.7545 1.9646 -6.6752 C 0 0 3.9506 3.3402 -7.0055 O 0 0 4.2370 3.5171 -8.3885 C 0 0 4.4474 4.9980 -8.6544 C 0 0 4.7149 5.1806 -10.0405 O 0 0 4.9399 6.5546 -10.3590 C 0 0 5.1902 6.6680 -11.8545 C 0 0 3.9677 6.3894 -12.5381 O 0 0 4.1219 6.4709 -13.9556 C 0 0 2.7797 6.1665 -14.6019 C 0 0 2.4790 4.7866 -14.3890 O 0 0 1.2214 4.4247 -14.9582 C 0 0 0.9638 2.9446 -14.7012 C 0 0 0.7367 2.6970 -13.2807 N 0 0 -5.9316 -7.1208 13.9936 H 0 0 -4.7570 -6.9289 15.2465 H 0 0 -2.5306 -5.9384 14.4340 H 0 0 -2.4054 -7.7210 14.6063 H 0 0 -0.2047 -5.7960 13.8637 H 0 0 -0.0323 -7.5726 14.0206 H 0 0 -0.2310 -4.9501 11.6068 H 0 0 1.1969 -4.3750 9.9213 H 0 0 2.2120 -5.8047 10.2481 H 0 0 1.1517 -6.0665 8.0425 H 0 0 0.4369 -7.2588 9.1617 H 0 0 -0.8481 -6.0227 6.6846 H 0 0 -1.4520 -7.3297 7.7517 H 0 0 -3.3903 -6.2358 6.7455 H 0 0 -3.3262 -5.7751 8.4756 H 0 0 -4.6434 -4.2334 6.3205 H 0 0 -4.5252 -3.7927 8.0536 H 0 0 -4.8358 -1.7280 6.8113 H 0 0 -3.1257 -1.7729 7.3449 H 0 0 -4.2041 -0.2537 5.0583 H 0 0 -2.5008 -0.3339 5.5395 H 0 0 -1.9262 -1.3620 3.3327 H 0 0 -3.6316 -1.2902 2.8559 H 0 0 -1.3955 0.1017 1.4944 H 0 0 -3.1103 0.1932 1.0557 H 0 0 -3.0915 2.6549 1.5309 H 0 0 -1.3710 2.5560 1.9431 H 0 0 -2.5651 4.1325 -0.2640 H 0 0 -0.8210 4.0077 0.1280 H 0 0 -2.0532 3.0130 -2.4984 H 0 0 -1.3142 4.6329 -2.2960 H 0 0 -0.3650 2.4566 -4.0901 H 0 0 0.3687 4.0563 -3.8846 H 0 0 2.4594 2.9780 -3.0205 H 0 0 1.7257 1.3814 -3.2517 H 0 0 4.1497 2.4295 -4.6015 H 0 0 3.4063 0.8227 -4.8807 H 0 0 4.6754 1.4094 -6.8832 H 0 0 2.9341 1.5615 -7.2798 H 0 0 5.1369 2.9547 -8.6645 H 0 0 3.4063 3.1409 -8.9976 H 0 0 3.5522 5.5615 -8.3653 H 0 0 5.2861 5.3705 -8.0541 H 0 0 4.0582 7.1399 -10.0745 H 0 0 5.8156 6.9130 -9.8073 H 0 0 5.5173 7.6839 -12.1004 H 0 0 5.9521 5.9466 -12.1704 H 0 0 4.4444 7.4818 -14.2269 H 0 0 4.8749 5.7429 -14.2779 H 0 0 1.9918 6.7803 -14.1512 H 0 0 2.8317 6.3629 -15.6782 H 0 0 0.4228 5.0419 -14.5293 H 0 0 1.2559 4.6011 -16.0395 H 0 0 0.0853 2.6179 -15.2671 H 0 0 1.8247 2.3506 -15.0253 H 0 0 -0.0766 3.2242 -12.9657 H 0 0 0.5115 1.7130 -13.1409 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 132 > 8.45497 > 79.69638 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.7447 -9.2247 10.2326 N 0 0 -2.1376 -7.9582 10.6073 C 0 0 -2.0103 -6.9582 9.4809 C 0 0 -2.4191 -5.6863 9.9558 O 0 0 -2.3049 -4.6881 8.9553 C 0 0 -2.7634 -3.3646 9.5307 C 0 0 -2.6806 -2.3440 8.5957 N 0 0 -3.1540 -3.2368 10.6878 O 0 0 -2.5453 -7.6724 11.7294 O 0 0 -3.0580 -0.9716 8.8873 C 0 0 -1.9193 -0.2034 9.5443 C 0 0 -0.8599 -0.0634 8.5984 O 0 0 0.2319 0.6916 9.1257 C 0 0 1.3359 0.7185 8.0811 C 0 0 0.8871 1.4940 6.9692 O 0 0 1.8218 1.4603 5.8910 C 0 0 1.2711 2.2919 4.7442 C 0 0 0.0851 1.6616 4.2588 O 0 0 -0.3824 2.2706 3.0560 C 0 0 -1.7071 1.6341 2.6653 C 0 0 -1.4873 0.2495 2.3977 O 0 0 -2.6178 -0.3576 1.7727 C 0 0 -2.4030 -1.8621 1.7331 C 0 0 -1.2384 -2.1397 0.9567 O 0 0 -1.0529 -3.5420 0.7612 C 0 0 0.3405 -3.7672 0.1979 C 0 0 0.4136 -3.1818 -1.1023 O 0 0 1.7192 -3.3190 -1.6643 C 0 0 1.7580 -2.5911 -2.9982 C 0 0 1.6155 -1.1918 -2.7506 O 0 0 1.8583 -0.4192 -3.9204 C 0 0 1.5756 1.0403 -3.6075 C 0 0 1.9666 1.8289 -4.7258 O 0 0 1.6185 3.2032 -4.5554 C 0 0 2.2471 3.9999 -5.6871 C 0 0 1.6387 3.6094 -6.9184 O 0 0 2.2247 4.2836 -8.0268 C 0 0 1.5787 3.7808 -9.3059 C 0 0 2.1969 4.4324 -10.4102 O 0 0 1.6694 3.9837 -11.6534 C 0 0 2.4010 4.6982 -12.7768 C 0 0 1.8973 4.2267 -14.0215 O 0 0 2.5550 4.8446 -15.1271 C 0 0 1.9718 4.2990 -16.4250 C 0 0 0.5902 4.7380 -16.5965 N 0 0 -1.7767 -9.9963 10.8902 H 0 0 -1.4118 -9.4350 9.2968 H 0 0 -0.9648 -6.9221 9.1546 H 0 0 -2.6510 -7.2746 8.6502 H 0 0 -1.2608 -4.5932 8.6362 H 0 0 -2.9374 -4.9405 8.0970 H 0 0 -2.3296 -2.5499 7.6648 H 0 0 -3.3339 -0.5125 7.9328 H 0 0 -3.9331 -0.9822 9.5449 H 0 0 -2.2732 0.7911 9.8388 H 0 0 -1.5516 -0.7299 10.4325 H 0 0 -0.1114 1.7078 9.3489 H 0 0 0.5983 0.2140 10.0407 H 0 0 2.2374 1.1791 8.4982 H 0 0 1.5621 -0.3005 7.7469 H 0 0 2.7800 1.8721 6.2261 H 0 0 1.9596 0.4218 5.5685 H 0 0 1.0171 3.3007 5.0874 H 0 0 2.0159 2.3513 3.9429 H 0 0 -0.5199 3.3459 3.2142 H 0 0 0.3606 2.1071 2.2674 H 0 0 -2.4288 1.7181 3.4853 H 0 0 -2.1044 2.1315 1.7736 H 0 0 -3.5276 -0.1292 2.3390 H 0 0 -2.7085 0.0406 0.7559 H 0 0 -2.2472 -2.2466 2.7473 H 0 0 -3.2750 -2.3509 1.2848 H 0 0 -1.1504 -4.0695 1.7166 H 0 0 -1.8162 -3.9004 0.0622 H 0 0 1.0863 -3.2944 0.8474 H 0 0 0.5451 -4.8407 0.1241 H 0 0 2.4556 -2.8831 -0.9794 H 0 0 1.9377 -4.3821 -1.8113 H 0 0 2.7158 -2.7847 -3.4936 H 0 0 0.9353 -2.9197 -3.6425 H 0 0 2.9008 -0.5422 -4.2373 H 0 0 1.2159 -0.7556 -4.7433 H 0 0 0.5081 1.1760 -3.3956 H 0 0 2.1363 1.3523 -2.7185 H 0 0 0.5272 3.2953 -4.5789 H 0 0 1.9997 3.5659 -3.5944 H 0 0 2.0827 5.0708 -5.5259 H 0 0 3.3230 3.7956 -5.7366 H 0 0 2.0768 5.3656 -7.9304 H 0 0 3.3046 4.0949 -8.0578 H 0 0 1.7056 2.6943 -9.3871 H 0 0 0.5030 3.9933 -9.2949 H 0 0 1.8013 2.8995 -11.7519 H 0 0 0.5955 4.1974 -11.7075 H 0 0 2.2502 5.7813 -12.6934 H 0 0 3.4780 4.5036 -12.7060 H 0 0 2.4401 5.9338 -15.0726 H 0 0 3.6237 4.6041 -15.0850 H 0 0 2.5673 4.6486 -17.2744 H 0 0 1.9915 3.2043 -16.4158 H 0 0 0.5557 5.7560 -16.6333 H 0 0 0.2401 4.4074 -17.4947 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 133 > 8.46325 > 79.70466 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.1298 -10.0978 12.6379 N 0 0 2.3646 -8.9744 12.4131 C 0 0 1.5032 -9.1016 11.1769 C 0 0 0.7483 -7.9110 11.0258 O 0 0 -0.0910 -7.9595 9.8841 C 0 0 -0.8602 -6.6587 9.7909 C 0 0 -1.7193 -6.6477 8.7023 N 0 0 -0.7210 -5.7400 10.5939 O 0 0 2.3791 -7.9808 13.1339 O 0 0 -2.5691 -5.5174 8.3860 C 0 0 -1.8454 -4.4921 7.5265 C 0 0 -2.7470 -3.4228 7.2503 O 0 0 -2.1489 -2.4266 6.4276 C 0 0 -3.1584 -1.3145 6.1970 C 0 0 -2.5677 -0.3260 5.3601 O 0 0 -3.4552 0.7608 5.1194 C 0 0 -2.7680 1.7569 4.2006 C 0 0 -3.6483 2.8520 3.9710 O 0 0 -3.0722 3.8163 3.0966 C 0 0 -4.0505 4.9656 2.9230 C 0 0 -3.4749 5.9222 2.0403 O 0 0 -4.3293 7.0504 1.8479 C 0 0 -3.6510 8.0005 0.8738 C 0 0 -3.6516 7.3927 -0.4185 O 0 0 -2.9603 8.1896 -1.3807 C 0 0 -3.0409 7.4905 -2.7285 C 0 0 -2.2864 6.2802 -2.6557 O 0 0 -2.3088 5.5686 -3.8883 C 0 0 -1.5557 4.2614 -3.7092 C 0 0 -1.5789 3.5489 -4.9414 O 0 0 -0.9502 2.2714 -4.8265 C 0 0 -1.0086 1.5849 -6.1820 C 0 0 -0.1046 2.2504 -7.0653 O 0 0 -0.1606 1.7078 -8.3856 C 0 0 0.8860 2.4068 -9.2387 C 0 0 2.1773 1.9614 -8.8209 O 0 0 3.2213 2.5859 -9.5693 C 0 0 4.5520 2.0109 -9.1102 C 0 0 4.6311 0.6538 -9.5488 O 0 0 5.8562 0.0423 -9.1599 C 0 0 5.8668 -1.3899 -9.6669 C 0 0 7.0930 -2.0022 -9.2825 O 0 0 7.1716 -3.3554 -9.7293 C 0 0 8.5034 -3.9504 -9.2882 C 0 0 9.6077 -3.3381 -10.0205 N 0 0 3.7565 -10.1508 13.4340 H 0 0 3.0989 -10.9071 12.0261 H 0 0 2.1513 -9.2507 10.3062 H 0 0 0.8338 -9.9606 11.2973 H 0 0 0.5122 -8.0803 8.9773 H 0 0 -0.8024 -8.7879 9.9743 H 0 0 -1.7551 -7.4551 8.0869 H 0 0 -3.4526 -5.8992 7.8631 H 0 0 -2.9198 -5.0537 9.3152 H 0 0 -0.9648 -4.1046 8.0522 H 0 0 -1.5156 -4.9514 6.5870 H 0 0 -1.2518 -2.0229 6.9122 H 0 0 -1.8446 -2.8621 5.4683 H 0 0 -4.0608 -1.7193 5.7234 H 0 0 -3.4532 -0.8722 7.1563 H 0 0 -4.3802 0.3995 4.6542 H 0 0 -3.7232 1.2457 6.0658 H 0 0 -1.8377 2.1110 4.6606 H 0 0 -2.5092 1.2731 3.2511 H 0 0 -2.1281 4.1889 3.5121 H 0 0 -2.8528 3.3599 2.1239 H 0 0 -4.9971 4.5946 2.5125 H 0 0 -4.2637 5.4261 3.8951 H 0 0 -5.2904 6.7111 1.4456 H 0 0 -4.4857 7.5514 2.8092 H 0 0 -4.2039 8.9446 0.8258 H 0 0 -2.6178 8.1913 1.1850 H 0 0 -3.4325 9.1759 -1.4440 H 0 0 -1.9151 8.2988 -1.0703 H 0 0 -4.0825 7.2496 -2.9692 H 0 0 -2.6207 8.1346 -3.5084 H 0 0 -3.3428 5.3638 -4.1910 H 0 0 -1.8412 6.1689 -4.6777 H 0 0 -0.5201 4.4605 -3.4092 H 0 0 -2.0257 3.6666 -2.9166 H 0 0 0.0896 2.4077 -4.5089 H 0 0 -1.4890 1.6719 -4.0849 H 0 0 -0.7027 0.5381 -6.0819 H 0 0 -2.0231 1.6367 -6.5933 H 0 0 0.0371 0.6307 -8.3447 H 0 0 -1.1582 1.8856 -8.8013 H 0 0 0.7400 2.1447 -10.2921 H 0 0 0.8206 3.4935 -9.1142 H 0 0 3.0696 2.3890 -10.6366 H 0 0 3.1980 3.6653 -9.3851 H 0 0 5.3754 2.5817 -9.5529 H 0 0 4.6257 2.0409 -8.0173 H 0 0 6.7053 0.5949 -9.5797 H 0 0 5.9551 0.0544 -8.0678 H 0 0 5.0190 -1.9430 -9.2452 H 0 0 5.7644 -1.4012 -10.7587 H 0 0 6.3539 -3.9281 -9.2765 H 0 0 7.0663 -3.3983 -10.8201 H 0 0 8.6547 -3.7876 -8.2157 H 0 0 8.5075 -5.0280 -9.4793 H 0 0 9.6195 -2.3344 -9.8430 H 0 0 10.4911 -3.7026 -9.6664 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 134 > 8.47471 > 79.71612 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.1655 -6.9562 10.4992 N 0 0 -0.7459 -6.4287 9.3662 C 0 0 -0.0917 -5.1365 8.9320 C 0 0 -0.7341 -4.6729 7.7561 O 0 0 -0.1697 -3.4551 7.2956 C 0 0 -0.9170 -3.0967 6.0349 C 0 0 -2.0388 -2.3217 6.2768 N 0 0 -0.5439 -3.4841 4.9298 O 0 0 -1.6884 -6.9470 8.7745 O 0 0 -2.8819 -1.8240 5.2044 C 0 0 -4.2144 -1.3068 5.7241 C 0 0 -3.9734 -0.1582 6.5357 O 0 0 -5.1852 0.5031 6.9011 C 0 0 -4.8403 1.6511 7.8369 C 0 0 -4.0267 2.5818 7.1241 O 0 0 -3.6619 3.7040 7.9285 C 0 0 -2.5903 4.4852 7.1840 C 0 0 -1.4069 3.6863 7.1675 O 0 0 -0.3482 4.2968 6.4306 C 0 0 0.8510 3.3625 6.4791 C 0 0 0.5367 2.1904 5.7256 O 0 0 1.5541 1.1948 5.8402 C 0 0 1.1477 -0.0017 4.9949 C 0 0 1.2823 0.3519 3.6180 O 0 0 0.8721 -0.7049 2.7569 C 0 0 1.1533 -0.2947 1.3211 C 0 0 0.7388 -1.3438 0.4533 O 0 0 1.0635 -1.0647 -0.9046 C 0 0 0.5531 -2.2029 -1.7717 C 0 0 0.9325 -1.9557 -3.1216 O 0 0 0.4465 -2.9708 -4.0008 C 0 0 0.9645 -2.6883 -5.4022 C 0 0 0.3393 -1.5010 -5.8909 O 0 0 0.7515 -1.2005 -7.2200 C 0 0 0.0778 0.0869 -7.6630 C 0 0 0.4690 0.3657 -9.0031 O 0 0 -0.0995 1.5862 -9.4792 C 0 0 0.3226 1.7799 -10.9271 C 0 0 1.7265 2.0396 -10.9600 O 0 0 2.1990 2.2147 -12.2915 C 0 0 3.6949 2.4757 -12.2471 C 0 0 4.1699 2.6380 -13.5793 O 0 0 5.5757 2.8817 -13.6137 C 0 0 6.0197 3.0428 -15.0625 C 0 0 5.9338 1.7697 -15.7714 N 0 0 -0.5043 -7.8228 10.9033 H 0 0 0.6128 -6.5058 10.9696 H 0 0 -0.1966 -4.3987 9.7352 H 0 0 0.9692 -5.3244 8.7325 H 0 0 -0.2769 -2.6680 8.0499 H 0 0 0.8911 -3.5846 7.0547 H 0 0 -2.2398 -2.0178 7.2251 H 0 0 -2.3229 -1.0235 4.7078 H 0 0 -3.0393 -2.6336 4.4840 H 0 0 -4.8495 -1.0296 4.8753 H 0 0 -4.7247 -2.0713 6.3208 H 0 0 -5.6666 0.8851 5.9940 H 0 0 -5.8544 -0.2023 7.4054 H 0 0 -5.7547 2.1476 8.1784 H 0 0 -4.2795 1.2751 8.7000 H 0 0 -4.5472 4.3276 8.0899 H 0 0 -3.2726 3.3569 8.8926 H 0 0 -2.9075 4.6862 6.1546 H 0 0 -2.3825 5.4280 7.7006 H 0 0 -0.6719 4.4513 5.3953 H 0 0 -0.0942 5.2586 6.8884 H 0 0 1.7266 3.8487 6.0365 H 0 0 1.0684 3.0815 7.5160 H 0 0 2.5068 1.6088 5.4914 H 0 0 1.6423 0.8923 6.8892 H 0 0 1.8038 -0.8514 5.2124 H 0 0 0.1068 -0.2747 5.1974 H 0 0 1.4180 -1.6258 2.9951 H 0 0 -0.1974 -0.9052 2.8912 H 0 0 0.6120 0.6278 1.0793 H 0 0 2.2246 -0.0964 1.1952 H 0 0 0.6046 -0.1197 -1.2194 H 0 0 2.1495 -0.9642 -1.0185 H 0 0 0.9780 -3.1545 -1.4305 H 0 0 -0.5381 -2.2747 -1.6900 H 0 0 0.8090 -3.9484 -3.6644 H 0 0 -0.6491 -2.9584 -3.9880 H 0 0 2.0500 -2.5393 -5.3842 H 0 0 0.7178 -3.5266 -6.0628 H 0 0 1.8412 -1.0853 -7.2629 H 0 0 0.4749 -2.0198 -7.8944 H 0 0 -1.0120 -0.0188 -7.6029 H 0 0 0.3723 0.9106 -7.0016 H 0 0 -1.1915 1.5274 -9.4163 H 0 0 0.2631 2.4147 -8.8605 H 0 0 0.1100 0.8762 -11.5093 H 0 0 -0.2122 2.6325 -11.3592 H 0 0 1.9933 1.3173 -12.8872 H 0 0 1.6846 3.0580 -12.7676 H 0 0 3.9008 3.3783 -11.6594 H 0 0 4.2072 1.6359 -11.7627 H 0 0 5.7900 3.8071 -13.0665 H 0 0 6.1128 2.0570 -13.1298 H 0 0 5.3881 3.7775 -15.5733 H 0 0 7.0556 3.3947 -15.0938 H 0 0 4.9710 1.4352 -15.7568 H 0 0 6.1737 1.9117 -16.7517 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 135 > 8.48282 > 79.72423 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.0913 -8.8072 16.7521 N 0 0 -1.2600 -8.3195 15.7676 C 0 0 -1.7108 -8.7216 14.3815 C 0 0 -0.8022 -8.1846 13.4350 O 0 0 -1.1580 -8.5318 12.1072 C 0 0 -0.1450 -7.9274 11.1580 C 0 0 -0.4210 -8.2534 9.8386 N 0 0 0.7967 -7.2353 11.5356 O 0 0 -0.2648 -7.6356 15.9884 O 0 0 0.3960 -7.7992 8.7317 C 0 0 -0.0312 -6.4234 8.2440 C 0 0 0.8017 -6.0596 7.1458 O 0 0 0.4473 -4.7882 6.6130 C 0 0 1.3741 -4.4716 5.4516 C 0 0 0.9993 -3.2143 4.8999 O 0 0 1.8243 -2.8546 3.7911 C 0 0 1.3248 -1.5322 3.2311 C 0 0 0.0430 -1.7521 2.6416 O 0 0 -0.4982 -0.5586 2.0867 C 0 0 -1.8714 -0.8718 1.5176 C 0 0 -2.4188 0.3168 0.9579 O 0 0 -3.7287 0.0965 0.4330 C 0 0 -4.2376 1.4007 -0.1595 C 0 0 -3.4849 1.6854 -1.3394 O 0 0 -3.9269 2.8829 -1.9692 C 0 0 -3.1021 3.1077 -3.2250 C 0 0 -3.5679 4.2884 -3.8689 O 0 0 -2.8544 4.5518 -5.0721 C 0 0 -3.4329 5.8008 -5.7151 C 0 0 -2.7368 6.0562 -6.9304 O 0 0 -3.2565 7.2035 -7.6040 C 0 0 -2.4764 7.4030 -8.8938 C 0 0 -1.1533 7.8270 -8.5630 O 0 0 -0.3655 8.0584 -9.7319 C 0 0 1.0150 8.5249 -9.2983 C 0 0 1.6967 7.4246 -8.6945 O 0 0 3.0006 7.7946 -8.2441 C 0 0 3.6696 6.5691 -7.6423 C 0 0 3.9583 5.6489 -8.6957 O 0 0 4.6149 4.4821 -8.2121 C 0 0 4.8860 3.5545 -9.3844 C 0 0 5.5614 2.3970 -8.9046 O 0 0 5.8457 1.4756 -9.9567 C 0 0 6.5859 0.2728 -9.3834 C 0 0 5.7084 -0.5167 -8.5246 N 0 0 -1.9084 -8.6145 17.7312 H 0 0 -2.9086 -9.3712 16.5422 H 0 0 -1.7228 -9.8153 14.3156 H 0 0 -2.7169 -8.3247 14.2060 H 0 0 -1.1515 -9.6210 11.9879 H 0 0 -2.1502 -8.1341 11.8664 H 0 0 -1.2324 -8.8266 9.6262 H 0 0 1.4483 -7.7831 9.0380 H 0 0 0.3063 -8.5356 7.9257 H 0 0 -1.0797 -6.4449 7.9237 H 0 0 0.0722 -5.6830 9.0460 H 0 0 -0.5939 -4.7996 6.2691 H 0 0 0.5366 -4.0152 7.3857 H 0 0 2.4138 -4.4382 5.7984 H 0 0 1.2998 -5.2565 4.6894 H 0 0 2.8600 -2.7492 4.1312 H 0 0 1.7635 -3.6376 3.0267 H 0 0 1.2297 -0.7901 4.0317 H 0 0 2.0178 -1.1655 2.4663 H 0 0 -0.5807 0.2161 2.8584 H 0 0 0.1594 -0.1770 1.2966 H 0 0 -1.7901 -1.6485 0.7477 H 0 0 -2.5256 -1.2539 2.3105 H 0 0 -3.6820 -0.6807 -0.3382 H 0 0 -4.3915 -0.2259 1.2433 H 0 0 -5.2962 1.2987 -0.4218 H 0 0 -4.1104 2.2220 0.5546 H 0 0 -4.9893 2.8036 -2.2294 H 0 0 -3.8118 3.7337 -1.2870 H 0 0 -2.0418 3.2111 -2.9655 H 0 0 -3.2007 2.2460 -3.8963 H 0 0 -1.7894 4.6983 -4.8558 H 0 0 -2.9434 3.7022 -5.7597 H 0 0 -4.5018 5.6569 -5.9140 H 0 0 -3.3310 6.6549 -5.0350 H 0 0 -4.3145 7.0377 -7.8346 H 0 0 -3.1523 8.0797 -6.9543 H 0 0 -2.4226 6.4651 -9.4579 H 0 0 -2.9608 8.1739 -9.5028 H 0 0 -0.2929 7.1281 -10.3063 H 0 0 -0.8430 8.8333 -10.3412 H 0 0 1.5826 8.8640 -10.1715 H 0 0 0.9316 9.3406 -8.5713 H 0 0 3.5831 8.1683 -9.0938 H 0 0 2.9097 8.5786 -7.4847 H 0 0 4.6040 6.8615 -7.1513 H 0 0 3.0048 6.0871 -6.9167 H 0 0 5.5584 4.7543 -7.7239 H 0 0 3.9875 3.9745 -7.4696 H 0 0 3.9413 3.2706 -9.8634 H 0 0 5.5008 4.0674 -10.1338 H 0 0 4.9147 1.1666 -10.4472 H 0 0 6.4840 1.9684 -10.6993 H 0 0 6.9521 -0.3592 -10.1991 H 0 0 7.4448 0.6062 -8.7918 H 0 0 4.9126 -0.8545 -9.0643 H 0 0 6.2076 -1.3446 -8.2020 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 136 > 8.53106 > 79.77247 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.4932 -10.5310 9.9918 N 0 0 -0.4097 -9.4933 9.9140 C 0 0 0.1204 -8.3273 9.1104 C 0 0 -0.8638 -7.3072 9.0860 O 0 0 -0.4305 -6.1739 8.3525 C 0 0 -1.5235 -5.1267 8.3839 C 0 0 -1.1434 -3.9680 7.7229 N 0 0 -2.6055 -5.3049 8.9370 O 0 0 -1.5198 -9.5110 10.4376 O 0 0 -2.0042 -2.8066 7.6208 C 0 0 -1.8969 -1.9189 8.8513 C 0 0 -2.7590 -0.7970 8.6749 O 0 0 -2.7282 0.0731 9.8070 C 0 0 -3.6802 1.2312 9.5547 C 0 0 -3.1260 2.0629 8.5339 O 0 0 -3.9562 3.1953 8.2715 C 0 0 -3.2916 4.0483 7.2028 C 0 0 -3.3562 3.3524 5.9571 O 0 0 -2.7812 4.1145 4.9008 C 0 0 -2.9113 3.3347 3.6033 C 0 0 -2.3636 4.1172 2.5478 O 0 0 -2.4788 3.4651 1.2879 C 0 0 -1.9105 4.3801 0.2163 C 0 0 -2.0499 3.7471 -1.0513 O 0 0 -1.5654 4.5717 -2.1058 C 0 0 -1.7764 3.8540 -3.4283 C 0 0 -1.3212 4.6988 -4.4798 O 0 0 -1.5116 4.1013 -5.7630 C 0 0 -1.0273 5.0796 -6.8215 C 0 0 0.3960 5.1654 -6.7409 O 0 0 0.9206 6.1267 -7.6579 C 0 0 2.4376 6.1085 -7.5572 C 0 0 2.9101 4.8868 -8.1264 O 0 0 4.3321 4.7798 -8.0487 C 0 0 4.7515 3.4812 -8.7190 C 0 0 4.2887 2.3901 -7.9224 O 0 0 4.6233 1.1344 -8.5032 C 0 0 4.0822 0.0282 -7.6142 C 0 0 4.4027 -1.2280 -8.2018 O 0 0 3.9116 -2.3138 -7.4236 C 0 0 4.2740 -3.6151 -8.1183 C 0 0 3.7738 -4.6986 -7.3428 O 0 0 4.0672 -5.9598 -7.9425 C 0 0 3.5035 -7.0721 -7.0663 C 0 0 2.0439 -7.0586 -7.0878 N 0 0 0.2698 -11.3791 10.5017 H 0 0 1.4058 -10.4909 9.5493 H 0 0 1.0363 -7.9571 9.5845 H 0 0 0.3371 -8.6671 8.0916 H 0 0 0.4756 -5.7560 8.8054 H 0 0 -0.2353 -6.4510 7.3106 H 0 0 -0.2208 -3.9141 7.3011 H 0 0 -1.7145 -2.2521 6.7217 H 0 0 -3.0404 -3.1343 7.4788 H 0 0 -2.1928 -2.4740 9.7494 H 0 0 -0.8640 -1.5742 8.9809 H 0 0 -3.0487 -0.4808 10.6960 H 0 0 -1.7062 0.4419 9.9494 H 0 0 -4.6566 0.8598 9.2240 H 0 0 -3.7988 1.8169 10.4728 H 0 0 -4.9381 2.8492 7.9297 H 0 0 -4.0696 3.7799 9.1909 H 0 0 -3.8224 5.0022 7.1110 H 0 0 -2.2417 4.2323 7.4570 H 0 0 -3.2941 5.0795 4.8082 H 0 0 -1.7244 4.3166 5.1129 H 0 0 -2.3782 2.3798 3.6822 H 0 0 -3.9669 3.1145 3.4037 H 0 0 -1.9312 2.5153 1.3021 H 0 0 -3.5305 3.2432 1.0703 H 0 0 -2.4456 5.3375 0.2221 H 0 0 -0.8531 4.5867 0.4207 H 0 0 -2.0993 5.5298 -2.1128 H 0 0 -0.4995 4.7840 -1.9598 H 0 0 -1.2222 2.9079 -3.4359 H 0 0 -2.8397 3.6215 -3.5624 H 0 0 -0.9412 3.1670 -5.8127 H 0 0 -2.5769 3.8937 -5.9105 H 0 0 -1.3081 4.7202 -7.8172 H 0 0 -1.4608 6.0714 -6.6500 H 0 0 0.6018 5.8699 -8.6744 H 0 0 0.5424 7.1192 -7.3907 H 0 0 2.8572 6.9511 -8.1172 H 0 0 2.7532 6.1653 -6.5094 H 0 0 4.7899 5.6292 -8.5670 H 0 0 4.6340 4.7819 -6.9954 H 0 0 4.3089 3.4101 -9.7191 H 0 0 5.8433 3.4363 -8.7940 H 0 0 4.1889 1.0534 -9.5069 H 0 0 5.7115 1.0405 -8.6003 H 0 0 4.5236 0.1013 -6.6130 H 0 0 2.9953 0.1307 -7.5094 H 0 0 4.3519 -2.2889 -6.4196 H 0 0 2.8230 -2.2392 -7.3138 H 0 0 3.8382 -3.6363 -9.1244 H 0 0 5.3626 -3.6949 -8.2226 H 0 0 3.6437 -6.0039 -8.9532 H 0 0 5.1549 -6.0750 -8.0148 H 0 0 3.8587 -8.0433 -7.4261 H 0 0 3.8381 -6.9428 -6.0318 H 0 0 1.7134 -7.2077 -8.0404 H 0 0 1.6910 -7.8401 -6.5372 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 137 > 8.57531 > 79.81672 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.4117 -8.9107 4.5086 N 0 0 1.1334 -7.5639 4.4273 C 0 0 -0.3244 -7.2932 4.1308 C 0 0 -0.5213 -5.8910 4.0593 O 0 0 -1.8658 -5.5653 3.7452 C 0 0 -1.9500 -4.0589 3.6933 C 0 0 -1.3635 -3.5337 2.5531 N 0 0 -2.4962 -3.4091 4.5814 O 0 0 1.9733 -6.6812 4.5771 O 0 0 -1.3075 -2.1096 2.2899 C 0 0 -1.2035 -1.8161 0.8023 C 0 0 -1.2168 -0.4022 0.6212 O 0 0 -1.1176 -0.0429 -0.7577 C 0 0 -1.2345 1.4688 -0.8699 C 0 0 -2.5697 1.8405 -0.5229 O 0 0 -2.7704 3.2503 -0.6231 C 0 0 -4.1941 3.5687 -0.1935 C 0 0 -4.2992 3.3497 1.2139 O 0 0 -5.6046 3.6584 1.7062 C 0 0 -5.6162 3.4213 3.2087 C 0 0 -4.7751 4.3993 3.8200 O 0 0 -4.6566 4.2028 5.2298 C 0 0 -3.6441 5.2059 5.7608 C 0 0 -2.3754 4.8817 5.1941 O 0 0 -1.3466 5.7832 5.6019 C 0 0 -0.0999 5.4463 4.7987 C 0 0 -0.3465 5.8109 3.4399 O 0 0 0.6597 5.3254 2.5597 C 0 0 0.3254 5.7917 1.1530 C 0 0 1.2393 5.1970 0.2388 O 0 0 0.9453 5.5614 -1.1108 C 0 0 1.9487 4.8765 -2.0244 C 0 0 1.6762 3.4744 -2.0257 O 0 0 2.5884 2.7625 -2.8548 C 0 0 2.2360 1.2852 -2.8164 C 0 0 3.1581 0.5770 -3.6374 O 0 0 2.8919 -0.8212 -3.6488 C 0 0 3.9161 -1.5010 -4.5418 C 0 0 3.6545 -2.9001 -4.5596 O 0 0 4.5814 -3.5984 -5.3845 C 0 0 4.2406 -5.0788 -5.3580 C 0 0 5.1673 -5.7757 -6.1841 O 0 0 4.9090 -7.1793 -6.2016 C 0 0 5.9302 -7.8635 -7.1023 C 0 0 5.7023 -7.5084 -8.4997 N 0 0 2.3525 -9.2378 4.7020 H 0 0 0.6983 -9.6213 4.3810 H 0 0 -0.5838 -7.7611 3.1745 H 0 0 -0.9363 -7.7187 4.9339 H 0 0 -2.1526 -5.9875 2.7757 H 0 0 -2.5430 -5.9372 4.5215 H 0 0 -0.8679 -4.1581 1.9230 H 0 0 -2.1911 -1.6221 2.7181 H 0 0 -0.4389 -1.7052 2.8219 H 0 0 -0.2753 -2.2344 0.3952 H 0 0 -2.0507 -2.2637 0.2692 H 0 0 -0.1488 -0.3743 -1.1463 H 0 0 -1.9257 -0.5273 -1.3175 H 0 0 -0.5347 1.9593 -0.1838 H 0 0 -1.0269 1.7835 -1.8981 H 0 0 -2.0545 3.7609 0.0289 H 0 0 -2.6146 3.5631 -1.6610 H 0 0 -4.4207 4.6174 -0.4139 H 0 0 -4.9070 2.9182 -0.7123 H 0 0 -5.8342 4.7067 1.4843 H 0 0 -6.3382 3.0072 1.2193 H 0 0 -6.6336 3.5263 3.5998 H 0 0 -5.2331 2.4200 3.4357 H 0 0 -5.6322 4.3608 5.7013 H 0 0 -4.3114 3.1813 5.4258 H 0 0 -3.9236 6.2221 5.4609 H 0 0 -3.5841 5.1439 6.8524 H 0 0 -1.6611 6.8138 5.4025 H 0 0 -1.1586 5.6519 6.6723 H 0 0 0.7591 6.0150 5.1691 H 0 0 0.1112 4.3726 4.8603 H 0 0 1.6448 5.7018 2.8594 H 0 0 0.6920 4.2298 2.5939 H 0 0 -0.7024 5.5080 0.9000 H 0 0 0.3910 6.8848 1.0959 H 0 0 -0.0736 5.2417 -1.3571 H 0 0 1.0279 6.6485 -1.2160 H 0 0 1.8468 5.2640 -3.0438 H 0 0 2.9700 5.0449 -1.6644 H 0 0 2.5326 3.1338 -3.8851 H 0 0 3.6155 2.9115 -2.5006 H 0 0 2.2836 0.9145 -1.7855 H 0 0 1.2130 1.1342 -3.1807 H 0 0 2.9523 -1.2268 -2.6318 H 0 0 1.8798 -1.0110 -4.0258 H 0 0 3.8564 -1.0923 -5.5577 H 0 0 4.9276 -1.3104 -4.1635 H 0 0 4.5316 -3.2212 -6.4130 H 0 0 5.6039 -3.4429 -5.0198 H 0 0 4.2915 -5.4566 -4.3298 H 0 0 3.2181 -5.2345 -5.7222 H 0 0 5.0071 -7.5723 -5.1830 H 0 0 3.8878 -7.3698 -6.5532 H 0 0 6.9453 -7.5638 -6.8206 H 0 0 5.8474 -8.9496 -6.9958 H 0 0 5.7838 -6.4987 -8.6129 H 0 0 6.4336 -7.9216 -9.0768 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 138 > 8.78715 > 80.02856 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 4.3658 -8.4056 7.5757 N 0 0 3.1100 -8.1189 8.0648 C 0 0 3.0909 -6.8585 8.9000 C 0 0 1.7685 -6.6382 9.3620 O 0 0 1.6669 -5.4370 10.1093 C 0 0 0.2218 -5.2576 10.5137 C 0 0 -0.6246 -5.1564 9.4225 N 0 0 -0.1165 -5.1757 11.6921 O 0 0 2.1168 -8.8063 7.8468 O 0 0 -2.0539 -4.9203 9.5380 C 0 0 -2.3773 -3.4395 9.3958 C 0 0 -2.0765 -3.0399 8.0594 O 0 0 -2.3617 -1.6642 7.8336 C 0 0 -1.9528 -1.3222 6.4112 C 0 0 -2.2329 0.0514 6.1626 O 0 0 -1.8425 0.4306 4.8471 C 0 0 -2.1845 1.8945 4.6265 C 0 0 -1.7892 2.2483 3.3062 O 0 0 -2.0914 3.6044 2.9995 C 0 0 -1.6430 3.8773 1.5742 C 0 0 -1.9567 5.2236 1.2340 O 0 0 -1.5618 5.5241 -0.1001 C 0 0 -1.9560 6.9538 -0.4279 C 0 0 -1.5673 7.2214 -1.7699 O 0 0 -1.9504 8.5296 -2.1931 C 0 0 -1.5087 8.6999 -3.6384 C 0 0 -2.2875 7.8168 -4.4466 O 0 0 -1.8508 7.8081 -5.8055 C 0 0 -2.7516 6.8661 -6.5894 C 0 0 -2.5263 5.5326 -6.1289 O 0 0 -3.3443 4.5881 -6.8213 C 0 0 -3.1104 3.2127 -6.2163 C 0 0 -1.7924 2.7807 -6.5572 O 0 0 -1.4965 1.5059 -5.9961 C 0 0 -0.0938 1.1000 -6.4150 C 0 0 0.2094 -0.1607 -5.8275 O 0 0 1.5069 -0.6173 -6.1940 C 0 0 1.7694 -1.9422 -5.4984 C 0 0 3.0637 -2.4061 -5.8677 O 0 0 3.3872 -3.6379 -5.2210 C 0 0 4.7679 -4.0780 -5.6815 C 0 0 4.6837 -4.4652 -7.0537 O 0 0 5.9462 -4.8972 -7.5606 C 0 0 5.7595 -5.2927 -9.0188 C 0 0 7.0198 -5.7317 -9.5996 N 0 0 4.5256 -9.2233 6.9966 H 0 0 5.1710 -7.8191 7.7701 H 0 0 3.7699 -6.9830 9.7506 H 0 0 3.4201 -6.0185 8.2780 H 0 0 2.2870 -5.5001 11.0098 H 0 0 1.9776 -4.5764 9.5063 H 0 0 -0.2344 -5.2346 8.4878 H 0 0 -2.5313 -5.4984 8.7403 H 0 0 -2.4024 -5.2916 10.5068 H 0 0 -3.4437 -3.2768 9.5879 H 0 0 -1.7888 -2.8422 10.1018 H 0 0 -3.4315 -1.4721 7.9767 H 0 0 -1.8087 -1.0377 8.5435 H 0 0 -0.8827 -1.5207 6.2743 H 0 0 -2.5021 -1.9534 5.7020 H 0 0 -0.7648 0.2757 4.7148 H 0 0 -2.3615 -0.1888 4.1055 H 0 0 -3.2616 2.0530 4.7566 H 0 0 -1.6608 2.5194 5.3596 H 0 0 -3.1685 3.7850 3.0963 H 0 0 -1.5729 4.2760 3.6939 H 0 0 -0.5634 3.7066 1.4829 H 0 0 -2.1485 3.1875 0.8872 H 0 0 -0.4775 5.4002 -0.2089 H 0 0 -2.0477 4.8355 -0.8023 H 0 0 -3.0388 7.0801 -0.3109 H 0 0 -1.4589 7.6514 0.2563 H 0 0 -3.0385 8.6305 -2.1118 H 0 0 -1.4598 9.2752 -1.5586 H 0 0 -1.6783 9.7308 -3.9662 H 0 0 -0.4471 8.4482 -3.7416 H 0 0 -1.9207 8.8207 -6.2169 H 0 0 -0.8116 7.4628 -5.8466 H 0 0 -3.8036 7.1272 -6.4279 H 0 0 -2.5155 6.9262 -7.6572 H 0 0 -4.3976 4.8659 -6.7061 H 0 0 -3.0743 4.5928 -7.8832 H 0 0 -3.2046 3.2565 -5.1253 H 0 0 -3.8375 2.5005 -6.6213 H 0 0 -1.5629 1.5510 -4.9024 H 0 0 -2.2214 0.7606 -6.3449 H 0 0 -0.0334 1.0339 -7.5079 H 0 0 0.6298 1.8545 -6.0838 H 0 0 1.5690 -0.7444 -7.2814 H 0 0 2.2655 0.1173 -5.8984 H 0 0 1.7093 -1.8112 -4.4112 H 0 0 1.0085 -2.6762 -5.7895 H 0 0 3.3894 -3.4851 -4.1364 H 0 0 2.6380 -4.3921 -5.4868 H 0 0 5.4847 -3.2551 -5.5832 H 0 0 5.1021 -4.9336 -5.0849 H 0 0 6.6721 -4.0797 -7.4751 H 0 0 6.3012 -5.7525 -6.9731 H 0 0 5.0118 -6.0903 -9.0967 H 0 0 5.3662 -4.4423 -9.5870 H 0 0 7.3686 -6.5437 -9.0918 H 0 0 6.8616 -6.0407 -10.5578 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 139 > 8.80632 > 80.04773 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.8893 -3.1715 4.5360 N 0 0 -0.4293 -3.2152 5.8336 C 0 0 -0.4065 -4.6206 6.3908 C 0 0 -0.0594 -4.5573 7.7633 O 0 0 0.0440 -5.8494 8.3432 C 0 0 0.2739 -5.6081 9.8140 C 0 0 -0.9089 -5.4613 10.5190 N 0 0 1.4047 -5.5285 10.2886 O 0 0 -0.0743 -2.2252 6.4675 O 0 0 -0.9452 -5.1781 11.9438 C 0 0 -2.2129 -4.4284 12.3250 C 0 0 -2.1716 -3.1334 11.7270 O 0 0 -3.3408 -2.3699 12.0249 C 0 0 -3.2367 -1.0395 11.2965 C 0 0 -3.3630 -1.2844 9.8946 O 0 0 -3.2166 -0.0897 9.1355 C 0 0 -3.3551 -0.4256 7.6600 C 0 0 -3.1679 0.7670 6.9067 O 0 0 -3.2374 0.5296 5.5049 C 0 0 -3.0281 1.8505 4.7832 C 0 0 -3.0846 1.6273 3.3780 O 0 0 -2.8702 2.8315 2.6488 C 0 0 -2.9293 2.5275 1.1612 C 0 0 -2.6790 3.7316 0.4442 O 0 0 -2.7055 3.5286 -0.9642 C 0 0 -2.3644 4.8424 -1.6471 C 0 0 -2.3608 4.6414 -3.0561 O 0 0 -1.9775 5.8256 -3.7561 C 0 0 -1.9761 5.5281 -5.2466 C 0 0 -0.9336 4.5908 -5.5173 O 0 0 -0.7965 4.3424 -6.9116 C 0 0 0.2455 3.2556 -7.1114 C 0 0 0.4379 3.0611 -8.5079 O 0 0 1.3342 1.9877 -8.7729 C 0 0 1.5842 1.9226 -10.2698 C 0 0 2.4235 0.8067 -10.5460 O 0 0 2.7913 0.7519 -11.9248 C 0 0 3.5931 -0.5175 -12.1631 C 0 0 4.8322 -0.4132 -11.4609 O 0 0 5.6595 -1.5574 -11.6775 C 0 0 6.9085 -1.4184 -10.8217 C 0 0 6.5353 -1.5834 -9.4526 O 0 0 7.6592 -1.4760 -8.5793 C 0 0 7.1694 -1.6704 -7.1506 C 0 0 8.2754 -1.5780 -6.2090 N 0 0 -0.9571 -2.2908 4.0368 H 0 0 -1.1770 -4.0048 4.0330 H 0 0 -1.3995 -5.0691 6.2768 H 0 0 0.3357 -5.2065 5.8373 H 0 0 -0.8722 -6.4284 8.1837 H 0 0 0.8980 -6.3922 7.9252 H 0 0 -1.7921 -5.6166 10.0416 H 0 0 -0.8981 -6.1400 12.4636 H 0 0 -0.0564 -4.5942 12.2065 H 0 0 -3.1009 -4.9688 11.9771 H 0 0 -2.2625 -4.3206 13.4141 H 0 0 -4.2281 -2.9188 11.6897 H 0 0 -3.3946 -2.2022 13.1057 H 0 0 -4.0428 -0.3720 11.6191 H 0 0 -2.2661 -0.5715 11.4959 H 0 0 -3.9805 0.6409 9.4276 H 0 0 -2.2340 0.3591 9.3246 H 0 0 -2.6094 -1.1769 7.3755 H 0 0 -4.3477 -0.8470 7.4610 H 0 0 -2.4656 -0.1890 5.2041 H 0 0 -4.2134 0.1061 5.2401 H 0 0 -3.8030 2.5667 5.0823 H 0 0 -2.0559 2.2761 5.0602 H 0 0 -3.6356 3.5724 2.9096 H 0 0 -1.8922 3.2575 2.9037 H 0 0 -2.1789 1.7706 0.9033 H 0 0 -3.9151 2.1267 0.8972 H 0 0 -1.9790 2.7589 -1.2515 H 0 0 -3.6989 3.1865 -1.2777 H 0 0 -3.1009 5.6091 -1.3787 H 0 0 -1.3806 5.1913 -1.3104 H 0 0 -2.6929 6.6252 -3.5357 H 0 0 -0.9752 6.1267 -3.4305 H 0 0 -2.9337 5.0910 -5.5507 H 0 0 -1.7956 6.4511 -5.8082 H 0 0 -1.7542 4.0228 -7.3399 H 0 0 -0.4891 5.2606 -7.4262 H 0 0 1.1917 3.5478 -6.6406 H 0 0 -0.0915 2.3255 -6.6381 H 0 0 2.2827 2.1417 -8.2442 H 0 0 0.9024 1.0441 -8.4188 H 0 0 0.6345 1.8181 -10.8078 H 0 0 2.0597 2.8517 -10.6068 H 0 0 1.8884 0.7405 -12.5450 H 0 0 3.3941 1.6347 -12.1661 H 0 0 3.0437 -1.3888 -11.7892 H 0 0 3.7896 -0.6365 -13.2341 H 0 0 5.1076 -2.4627 -11.4003 H 0 0 5.9357 -1.6023 -12.7364 H 0 0 7.6324 -2.1939 -11.0940 H 0 0 7.3577 -0.4280 -10.9556 H 0 0 8.3968 -2.2449 -8.8384 H 0 0 8.1181 -0.4872 -8.6974 H 0 0 6.4079 -0.9195 -6.9104 H 0 0 6.6825 -2.6475 -7.0548 H 0 0 8.7045 -0.6556 -6.2724 H 0 0 7.9179 -1.6611 -5.2582 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 140 > 8.82872999999999 > 80.07014 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.3662 -8.9492 10.7899 N 0 0 -3.5907 -7.9483 9.8700 C 0 0 -2.3282 -7.1938 9.5200 C 0 0 -2.6528 -6.1682 8.5965 O 0 0 -1.5094 -5.4135 8.2284 C 0 0 -1.9837 -4.3421 7.2771 C 0 0 -2.6504 -3.3150 7.9247 N 0 0 -1.7733 -4.4089 6.0685 O 0 0 -4.6908 -7.6960 9.3872 O 0 0 -3.2087 -2.1800 7.2178 C 0 0 -3.3116 -0.9568 8.1136 C 0 0 -3.8198 0.1256 7.3383 O 0 0 -3.9642 1.3139 8.1176 C 0 0 -4.4233 2.4349 7.1990 C 0 0 -3.3491 2.7489 6.3125 O 0 0 -3.6937 3.7931 5.4016 C 0 0 -2.5029 4.0322 4.4868 C 0 0 -2.3567 2.8949 3.6353 O 0 0 -1.1956 2.9900 2.8175 C 0 0 -1.1248 1.7585 1.9304 C 0 0 0.0732 1.8141 1.1641 O 0 0 0.1882 0.7017 0.2834 C 0 0 1.5140 0.7999 -0.4511 C 0 0 1.5949 -0.2590 -1.3992 O 0 0 2.8261 -0.2290 -2.1129 C 0 0 2.8200 -1.3338 -3.1559 C 0 0 4.0504 -1.2849 -3.8701 O 0 0 4.0773 -2.2145 -4.9533 C 0 0 5.4028 -2.0624 -5.6840 C 0 0 5.4430 -0.7561 -6.2560 O 0 0 6.6043 -0.5493 -7.0611 C 0 0 6.6119 0.9090 -7.4924 C 0 0 5.4848 1.1266 -8.3406 O 0 0 5.2238 2.5148 -8.5447 C 0 0 3.9213 2.6473 -9.3185 C 0 0 2.8843 2.0628 -8.5311 O 0 0 1.5854 2.3120 -9.0648 C 0 0 0.6019 1.3974 -8.3509 C 0 0 0.5842 1.7336 -6.9630 O 0 0 -0.2488 0.8456 -6.2160 C 0 0 -0.1082 1.1770 -4.7392 C 0 0 -0.7375 2.4341 -4.4871 O 0 0 -0.6520 2.7909 -3.1075 C 0 0 -1.3495 4.1287 -2.9093 C 0 0 -1.3067 4.5237 -1.5087 N 0 0 -4.1265 -9.5366 11.1163 H 0 0 -2.4456 -9.1378 11.1735 H 0 0 -1.9085 -6.7594 10.4342 H 0 0 -1.6104 -7.8906 9.0731 H 0 0 -1.0463 -4.9521 9.1076 H 0 0 -0.7770 -6.0491 7.7195 H 0 0 -2.8420 -3.4026 8.9188 H 0 0 -2.5981 -1.9606 6.3342 H 0 0 -4.1992 -2.4700 6.8492 H 0 0 -3.9827 -1.1580 8.9570 H 0 0 -2.3233 -0.6942 8.5095 H 0 0 -4.7100 1.1418 8.9009 H 0 0 -3.0004 1.5678 8.5735 H 0 0 -5.2930 2.1173 6.6131 H 0 0 -4.6774 3.3218 7.7890 H 0 0 -4.5698 3.4890 4.8180 H 0 0 -3.9212 4.7038 5.9657 H 0 0 -2.6750 4.9210 3.8706 H 0 0 -1.5901 4.1630 5.0790 H 0 0 -1.2381 3.8956 2.2005 H 0 0 -0.2979 3.0526 3.4442 H 0 0 -1.1351 0.8511 2.5461 H 0 0 -1.9984 1.7243 1.2683 H 0 0 0.1440 -0.2377 0.8475 H 0 0 -0.6426 0.7011 -0.4316 H 0 0 1.5917 1.7681 -0.9590 H 0 0 2.3426 0.7323 0.2641 H 0 0 2.9566 0.7433 -2.6035 H 0 0 3.6653 -0.3696 -1.4213 H 0 0 2.7044 -2.3119 -2.6741 H 0 0 1.9741 -1.1948 -3.8399 H 0 0 3.9767 -3.2327 -4.5629 H 0 0 3.2465 -1.9958 -5.6338 H 0 0 6.2400 -2.1691 -4.9854 H 0 0 5.4818 -2.8160 -6.4749 H 0 0 7.5047 -0.7715 -6.4785 H 0 0 6.5529 -1.2103 -7.9331 H 0 0 6.5420 1.5537 -6.6085 H 0 0 7.5264 1.1432 -8.0466 H 0 0 5.1234 3.0111 -7.5725 H 0 0 6.0509 2.9645 -9.1037 H 0 0 3.7027 3.7041 -9.5061 H 0 0 3.9838 2.1076 -10.2698 H 0 0 1.3338 3.3635 -8.8900 H 0 0 1.5716 2.1023 -10.1399 H 0 0 -0.4025 1.5230 -8.7690 H 0 0 0.9192 0.3542 -8.4635 H 0 0 -1.2864 0.9699 -6.5447 H 0 0 0.0732 -0.1873 -6.3883 H 0 0 -0.5972 0.4021 -4.1388 H 0 0 0.9502 1.2443 -4.4633 H 0 0 -1.1368 2.0159 -2.5024 H 0 0 0.4028 2.8640 -2.8183 H 0 0 -0.8734 4.8949 -3.5317 H 0 0 -2.3907 4.0591 -3.2432 H 0 0 -0.3376 4.6133 -1.2058 H 0 0 -1.7254 5.4469 -1.4042 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 141 > 8.98349 > 80.2249 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.4578 2.1087 -1.0854 N 0 0 3.7736 2.0366 -1.4879 C 0 0 4.0432 2.8609 -2.7266 C 0 0 5.4032 2.6917 -3.0932 O 0 0 5.7475 3.3956 -4.2730 C 0 0 5.4162 2.6042 -5.5253 C 0 0 5.6533 3.3414 -6.6756 N 0 0 4.9969 1.4504 -5.4923 O 0 0 4.6316 1.3782 -0.9073 O 0 0 5.4131 2.8248 -8.0125 C 0 0 4.0464 3.2451 -8.5350 C 0 0 3.0340 2.5697 -7.7903 O 0 0 1.7323 2.8514 -8.2912 C 0 0 0.7085 2.1737 -7.3963 C 0 0 -0.5876 2.3872 -7.9446 O 0 0 -1.6083 1.8230 -7.1281 C 0 0 -2.9396 1.9659 -7.8467 C 0 0 -3.9665 1.4186 -7.0263 O 0 0 -5.2224 1.4004 -7.6965 C 0 0 -6.2784 0.8589 -6.7475 C 0 0 -7.5098 0.7509 -7.4534 O 0 0 -8.5666 0.2966 -6.6147 C 0 0 -9.7970 0.0578 -7.4739 C 0 0 -10.8659 -0.3787 -6.6405 O 0 0 -12.0048 -0.7696 -7.4092 C 0 0 -13.1247 -1.1583 -6.4572 C 0 0 -13.6530 0.0319 -5.8700 O 0 0 -14.7367 -0.2534 -4.9845 C 0 0 -15.3552 1.0606 -4.5336 C 0 0 -15.9693 1.6733 -5.6675 O 0 0 -16.7109 2.8404 -5.3122 C 0 0 -17.2451 3.4691 -6.5895 C 0 0 -18.1877 2.5710 -7.1760 O 0 0 -18.6883 3.0633 -8.4141 C 0 0 -19.5877 2.0035 -9.0272 C 0 0 -20.0491 2.4685 -10.2910 O 0 0 -20.8233 1.4812 -10.9634 C 0 0 -21.2644 2.0358 -12.3071 C 0 0 -21.9871 1.0243 -13.0006 O 0 0 -22.4457 1.4784 -14.2744 C 0 0 -23.1551 0.3261 -14.9681 C 0 0 -24.3670 0.0503 -14.2649 O 0 0 -25.0802 -1.0401 -14.8473 C 0 0 -26.3584 -1.2829 -14.0535 C 0 0 -27.3031 -0.1867 -14.2446 N 0 0 2.1351 1.6040 -0.2667 H 0 0 1.7670 2.6599 -1.5840 H 0 0 3.3812 2.5220 -3.5308 H 0 0 3.8443 3.9139 -2.4983 H 0 0 5.2685 4.3811 -4.3019 H 0 0 6.8323 3.5478 -4.2595 H 0 0 6.0029 4.2917 -6.5936 H 0 0 6.2020 3.2286 -8.6547 H 0 0 5.4973 1.7332 -7.9904 H 0 0 3.9110 4.3285 -8.4379 H 0 0 3.9631 2.9671 -9.5917 H 0 0 1.5544 3.9335 -8.3073 H 0 0 1.6387 2.4812 -9.3191 H 0 0 0.9166 1.0989 -7.3331 H 0 0 0.7664 2.5870 -6.3821 H 0 0 -1.4027 0.7629 -6.9356 H 0 0 -1.6420 2.3386 -6.1610 H 0 0 -3.1480 3.0229 -8.0506 H 0 0 -2.8983 1.4413 -8.8092 H 0 0 -5.4957 2.4114 -8.0215 H 0 0 -5.1606 0.7671 -8.5897 H 0 0 -5.9753 -0.1249 -6.3695 H 0 0 -6.3889 1.5299 -5.8872 H 0 0 -8.2820 -0.6336 -6.1083 H 0 0 -8.7811 1.0458 -5.8436 H 0 0 -10.0824 0.9809 -7.9921 H 0 0 -9.5730 -0.6977 -8.2369 H 0 0 -12.3161 0.0648 -8.0478 H 0 0 -11.7342 -1.6300 -8.0307 H 0 0 -13.9194 -1.6652 -7.0155 H 0 0 -12.7505 -1.8161 -5.6648 H 0 0 -15.4860 -0.8580 -5.5085 H 0 0 -14.3563 -0.8069 -4.1195 H 0 0 -16.1108 0.8683 -3.7642 H 0 0 -14.5872 1.7349 -4.1392 H 0 0 -17.5380 2.5496 -4.6551 H 0 0 -16.0563 3.5487 -4.7931 H 0 0 -17.7415 4.4187 -6.3629 H 0 0 -16.4242 3.6408 -7.2951 H 0 0 -19.2500 3.9904 -8.2507 H 0 0 -17.8609 3.2880 -9.0979 H 0 0 -19.0288 1.0674 -9.1474 H 0 0 -20.4393 1.8023 -8.3664 H 0 0 -20.2286 0.5719 -11.1123 H 0 0 -21.6997 1.2131 -10.3613 H 0 0 -21.8952 2.9205 -12.1591 H 0 0 -20.3889 2.3418 -12.8923 H 0 0 -23.1327 2.3193 -14.1283 H 0 0 -21.5887 1.8007 -14.8757 H 0 0 -23.3925 0.6034 -16.0008 H 0 0 -22.5230 -0.5691 -14.9617 H 0 0 -25.3054 -0.8244 -15.8987 H 0 0 -24.4543 -1.9389 -14.8025 H 0 0 -26.8246 -2.2182 -14.3799 H 0 0 -26.1293 -1.3645 -12.9859 H 0 0 -27.5517 -0.1161 -15.2303 H 0 0 -28.1675 -0.3954 -13.7464 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 142 > 8.99149 > 80.2329 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.3262 -8.5897 11.1812 N 0 0 -0.6517 -7.6382 10.4477 C 0 0 -1.2833 -6.2691 10.5603 C 0 0 -0.5290 -5.3580 9.7785 O 0 0 -1.0736 -4.0491 9.8241 C 0 0 -0.1592 -3.1695 9.0059 C 0 0 1.0270 -2.8836 9.6624 N 0 0 -0.4751 -2.7682 7.8887 O 0 0 0.3507 -7.8734 9.7793 O 0 0 2.0687 -2.0407 9.0981 C 0 0 1.8972 -0.5881 9.5218 C 0 0 0.7897 -0.0280 8.8183 O 0 0 0.5327 1.3190 9.2163 C 0 0 -0.6255 1.8477 8.3855 C 0 0 -0.1680 2.0391 7.0458 O 0 0 -1.2233 2.4641 6.1832 C 0 0 -0.6546 2.6824 4.7901 C 0 0 -0.2465 1.4196 4.2626 O 0 0 0.2016 1.5314 2.9113 C 0 0 0.7080 0.1728 2.4542 C 0 0 -0.3949 -0.7333 2.4095 O 0 0 -0.0032 -2.0179 1.9239 C 0 0 -1.1969 -2.9552 2.0133 C 0 0 -2.1884 -2.5277 1.0780 O 0 0 -3.3131 -3.4079 1.0687 C 0 0 -4.3590 -2.8583 0.1122 C 0 0 -3.8541 -2.9444 -1.2213 O 0 0 -4.8350 -2.5442 -2.1797 C 0 0 -4.2072 -2.5807 -3.5641 C 0 0 -3.2804 -1.4990 -3.6657 O 0 0 -2.6972 -1.4209 -4.9621 C 0 0 -1.7658 -0.2215 -5.0014 C 0 0 -1.2191 -0.1046 -6.3109 O 0 0 -0.3554 1.0221 -6.4183 C 0 0 0.1493 1.1238 -7.8479 C 0 0 0.9889 2.2688 -7.9495 O 0 0 1.4777 2.4559 -9.2733 C 0 0 2.3396 3.7073 -9.2972 C 0 0 2.8195 3.9143 -10.6217 O 0 0 3.6189 5.0893 -10.7107 C 0 0 4.0978 5.2528 -12.1433 C 0 0 4.8911 6.4322 -12.2244 O 0 0 5.3815 6.6535 -13.5460 C 0 0 6.2147 7.9301 -13.5629 C 0 0 7.4505 7.7529 -12.8062 N 0 0 -1.0098 -9.5535 11.2012 H 0 0 -2.1556 -8.3697 11.7234 H 0 0 -2.3141 -6.3206 10.1926 H 0 0 -1.2754 -5.9603 11.6116 H 0 0 -2.0763 -4.0359 9.3841 H 0 0 -1.1209 -3.6803 10.8547 H 0 0 1.1869 -3.2730 10.5871 H 0 0 3.0219 -2.4301 9.4686 H 0 0 2.0452 -2.1328 8.0071 H 0 0 1.7297 -0.5166 10.6029 H 0 0 2.7998 -0.0244 9.2610 H 0 0 0.2650 1.3337 10.2782 H 0 0 1.4314 1.9240 9.0514 H 0 0 -1.4552 1.1315 8.3875 H 0 0 -0.9650 2.8083 8.7871 H 0 0 -1.9981 1.6895 6.1592 H 0 0 -1.6482 3.4004 6.5612 H 0 0 -1.4227 3.1193 4.1428 H 0 0 0.2155 3.3470 4.8319 H 0 0 -0.6369 1.8557 2.2849 H 0 0 1.0115 2.2665 2.8532 H 0 0 1.1514 0.2594 1.4563 H 0 0 1.4553 -0.2104 3.1580 H 0 0 0.3289 -1.9190 0.8844 H 0 0 0.8162 -2.4073 2.5381 H 0 0 -0.8833 -3.9762 1.7701 H 0 0 -1.6249 -2.9309 3.0218 H 0 0 -2.9849 -4.4015 0.7439 H 0 0 -3.7346 -3.4701 2.0780 H 0 0 -5.2776 -3.4497 0.1941 H 0 0 -4.5736 -1.8088 0.3429 H 0 0 -5.6787 -3.2412 -2.1369 H 0 0 -5.1806 -1.5311 -1.9444 H 0 0 -3.6753 -3.5252 -3.7237 H 0 0 -4.9870 -2.4615 -4.3242 H 0 0 -2.1401 -2.3393 -5.1820 H 0 0 -3.4786 -1.3115 -5.7237 H 0 0 -2.3201 0.6886 -4.7412 H 0 0 -0.9620 -0.3454 -4.2658 H 0 0 -0.8934 1.9389 -6.1482 H 0 0 0.4898 0.9153 -5.7278 H 0 0 0.7077 0.2191 -8.1160 H 0 0 -0.6985 1.2120 -8.5379 H 0 0 2.0674 1.5859 -9.5855 H 0 0 0.6417 2.5641 -9.9746 H 0 0 1.7503 4.5720 -8.9691 H 0 0 3.1820 3.5950 -8.6041 H 0 0 3.0344 5.9672 -10.4102 H 0 0 4.4792 5.0131 -10.0349 H 0 0 4.6869 4.3782 -12.4440 H 0 0 3.2383 5.3274 -12.8200 H 0 0 5.9754 5.7927 -13.8761 H 0 0 4.5302 6.7714 -14.2264 H 0 0 6.4607 8.1980 -14.5957 H 0 0 5.6491 8.7553 -13.1173 H 0 0 8.0053 7.0066 -13.2234 H 0 0 8.0131 8.5999 -12.8743 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 143 > 9.00704999999999 > 80.24846 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.9375 -4.1819 3.4586 N 0 0 0.7937 -5.3320 4.2037 C 0 0 0.9527 -5.0816 5.6864 C 0 0 0.7447 -6.3046 6.3751 O 0 0 0.8010 -6.1582 7.7829 C 0 0 -0.5315 -5.7116 8.3560 C 0 0 -0.4306 -5.3839 9.6991 N 0 0 -1.5599 -5.6616 7.6863 O 0 0 0.5631 -6.4365 3.7201 O 0 0 -1.5552 -4.9058 10.4860 C 0 0 -1.6121 -3.3843 10.5053 C 0 0 -2.0109 -2.9143 9.2180 O 0 0 -2.0803 -1.4936 9.1738 C 0 0 -2.5185 -1.0671 7.7828 C 0 0 -2.6185 0.3523 7.7564 O 0 0 -3.0490 0.8323 6.4874 C 0 0 -3.1864 2.3432 6.5669 C 0 0 -3.6457 2.8339 5.3116 O 0 0 -3.8687 4.2441 5.3520 C 0 0 -4.3730 4.6990 3.9921 C 0 0 -3.2940 4.6348 3.0579 O 0 0 -3.6836 5.1236 1.7786 C 0 0 -2.4790 5.1086 0.8527 C 0 0 -2.8635 5.6893 -0.3883 O 0 0 -1.7730 5.7842 -1.2979 C 0 0 -2.2433 6.5435 -2.5271 C 0 0 -1.1471 6.7099 -3.4207 O 0 0 -1.4945 7.5531 -4.5204 C 0 0 -0.2766 7.7226 -5.4145 C 0 0 -0.0671 6.5123 -6.1441 O 0 0 1.0364 6.6312 -7.0440 C 0 0 1.1134 5.3733 -7.8942 C 0 0 1.5549 4.2888 -7.0766 O 0 0 1.6827 3.0878 -7.8311 C 0 0 2.2059 1.9859 -6.9256 C 0 0 2.3564 0.8018 -7.7010 O 0 0 2.8820 -0.2754 -6.9340 C 0 0 3.0393 -1.4814 -7.8448 C 0 0 3.5839 -2.5600 -7.0926 O 0 0 3.7671 -3.7206 -7.8968 C 0 0 4.3581 -4.8247 -7.0366 C 0 0 4.5467 -5.9805 -7.8460 O 0 0 5.1095 -7.0617 -7.1040 C 0 0 5.2912 -8.2609 -8.0271 C 0 0 6.3304 -7.9994 -9.0184 N 0 0 0.8560 -4.2023 2.4476 H 0 0 1.1263 -3.2797 3.8839 H 0 0 1.9673 -4.7138 5.8754 H 0 0 0.2195 -4.3304 6.0001 H 0 0 1.0265 -7.1423 8.2078 H 0 0 1.6020 -5.4706 8.0782 H 0 0 0.4691 -5.4646 10.1641 H 0 0 -2.4792 -5.3222 10.0710 H 0 0 -1.4157 -5.2899 11.5011 H 0 0 -2.3510 -3.0592 11.2462 H 0 0 -0.6340 -2.9636 10.7662 H 0 0 -2.7950 -1.1268 9.9204 H 0 0 -1.1005 -1.0595 9.4069 H 0 0 -1.7914 -1.4101 7.0370 H 0 0 -3.4873 -1.5202 7.5406 H 0 0 -2.3226 0.5585 5.7132 H 0 0 -4.0128 0.3834 6.2183 H 0 0 -3.8946 2.6097 7.3609 H 0 0 -2.2195 2.7963 6.8162 H 0 0 -4.6224 4.4663 6.1153 H 0 0 -2.9293 4.7502 5.6016 H 0 0 -5.1857 4.0512 3.6449 H 0 0 -4.7286 5.7329 4.0625 H 0 0 -4.4845 4.4993 1.3646 H 0 0 -4.0695 6.1467 1.8662 H 0 0 -1.6573 5.6797 1.3013 H 0 0 -2.1300 4.0808 0.6986 H 0 0 -0.9328 6.3145 -0.8336 H 0 0 -1.4261 4.7823 -1.5766 H 0 0 -3.0515 5.9948 -3.0251 H 0 0 -2.6408 7.5202 -2.2249 H 0 0 -2.3223 7.0984 -5.0762 H 0 0 -1.8012 8.5322 -4.1359 H 0 0 -0.4568 8.5394 -6.1220 H 0 0 0.6152 7.9413 -4.8164 H 0 0 0.8831 7.4992 -7.6947 H 0 0 1.9562 6.7627 -6.4635 H 0 0 0.1288 5.1317 -8.3104 H 0 0 1.8308 5.5253 -8.7081 H 0 0 0.7105 2.8005 -8.2491 H 0 0 2.3746 3.2389 -8.6687 H 0 0 3.1695 2.2822 -6.4940 H 0 0 1.5065 1.8114 -6.0994 H 0 0 3.8536 0.0010 -6.5073 H 0 0 2.2062 -0.5144 -6.1043 H 0 0 2.0656 -1.7652 -8.2618 H 0 0 3.7021 -1.2324 -8.6824 H 0 0 2.8071 -4.0452 -8.3161 H 0 0 4.4398 -3.4983 -8.7340 H 0 0 5.3159 -4.4978 -6.6143 H 0 0 3.6837 -5.0525 -6.2027 H 0 0 6.0666 -6.7579 -6.6630 H 0 0 4.4225 -7.3324 -6.2940 H 0 0 5.5697 -9.1418 -7.4396 H 0 0 4.3551 -8.4772 -8.5523 H 0 0 7.2184 -7.8291 -8.5481 H 0 0 6.4660 -8.8306 -9.5925 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 144 > 9.07979 > 80.3212 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.2723 -11.4685 14.6977 N 0 0 -0.0661 -10.1770 14.3582 C 0 0 -1.1320 -10.1232 13.2874 C 0 0 -1.4171 -8.7646 13.0002 O 0 0 -2.3990 -8.6371 11.9842 C 0 0 -2.5995 -7.1574 11.7665 C 0 0 -1.5704 -6.5831 11.0387 N 0 0 -3.5840 -6.5654 12.2023 O 0 0 0.4402 -9.1805 14.8658 O 0 0 -1.5412 -5.1761 10.6944 C 0 0 -2.2863 -4.9006 9.3975 C 0 0 -2.1722 -3.5110 9.1004 O 0 0 -2.8311 -3.1765 7.8837 C 0 0 -2.6525 -1.6902 7.6240 C 0 0 -3.2949 -1.3614 6.3970 O 0 0 -3.1559 0.0197 6.0812 C 0 0 -3.8418 0.2870 4.7520 C 0 0 -3.6946 1.6661 4.4307 O 0 0 -4.3063 1.9864 3.1803 C 0 0 -4.1024 3.4687 2.9097 C 0 0 -2.7161 3.6947 2.6503 O 0 0 -2.4452 5.0723 2.3876 C 0 0 -0.9530 5.2327 2.1436 C 0 0 -0.6277 4.6222 0.8937 O 0 0 0.7673 4.7256 0.6044 C 0 0 1.0330 4.0703 -0.7416 C 0 0 0.4515 4.8813 -1.7635 O 0 0 0.6914 4.3464 -3.0607 C 0 0 0.0459 5.2569 -4.0914 C 0 0 0.3087 4.7339 -5.3889 O 0 0 -0.2709 5.5419 -6.4139 C 0 0 0.0839 4.9347 -7.7620 C 0 0 1.4861 5.1018 -7.9752 O 0 0 1.9001 4.5582 -9.2239 C 0 0 3.3970 4.7703 -9.3725 C 0 0 3.8130 4.2347 -10.6240 O 0 0 5.2166 4.4008 -10.8293 C 0 0 5.5783 3.8181 -12.1862 C 0 0 5.4356 2.3984 -12.1220 O 0 0 5.7686 1.7771 -13.3643 C 0 0 5.5888 0.2747 -13.2150 C 0 0 4.1933 -0.0040 -13.0920 O 0 0 3.9434 -1.4027 -12.9554 C 0 0 2.4392 -1.6065 -12.8372 C 0 0 2.1192 -3.0202 -12.7056 N 0 0 0.9766 -11.6541 15.4040 H 0 0 -0.1620 -12.2759 14.2622 H 0 0 -0.7587 -10.6292 12.3900 H 0 0 -2.0324 -10.6278 13.6550 H 0 0 -2.0635 -9.1114 11.0553 H 0 0 -3.3453 -9.0862 12.3041 H 0 0 -0.7996 -7.1642 10.7226 H 0 0 -1.9748 -4.5902 11.5129 H 0 0 -0.4915 -4.8762 10.6040 H 0 0 -1.8533 -5.4903 8.5807 H 0 0 -3.3440 -5.1711 9.4987 H 0 0 -2.4084 -3.7544 7.0531 H 0 0 -3.8981 -3.4200 7.9523 H 0 0 -3.0878 -1.1101 8.4465 H 0 0 -1.5849 -1.4457 7.5696 H 0 0 -3.6088 0.6346 6.8681 H 0 0 -2.0947 0.2884 6.0148 H 0 0 -3.3927 -0.3343 3.9678 H 0 0 -4.9047 0.0258 4.8189 H 0 0 -3.8427 1.3870 2.3888 H 0 0 -5.3772 1.7628 3.2347 H 0 0 -4.6874 3.7702 2.0342 H 0 0 -4.4067 4.0607 3.7801 H 0 0 -3.0135 5.3886 1.5058 H 0 0 -2.7443 5.6705 3.2550 H 0 0 -0.6970 6.2969 2.1013 H 0 0 -0.3814 4.7460 2.9419 H 0 0 1.0520 5.7835 0.5762 H 0 0 1.3360 4.2104 1.3860 H 0 0 2.1129 3.9963 -0.9094 H 0 0 0.5834 3.0716 -0.7770 H 0 0 1.7699 4.2760 -3.2467 H 0 0 0.2716 3.3363 -3.1376 H 0 0 -1.0353 5.3136 -3.9174 H 0 0 0.4535 6.2711 -4.0029 H 0 0 -1.3587 5.5588 -6.2876 H 0 0 0.1266 6.5603 -6.3385 H 0 0 -0.1570 3.8658 -7.7752 H 0 0 -0.4666 5.4483 -8.5575 H 0 0 1.6671 3.4875 -9.2671 H 0 0 1.3676 5.0509 -10.0461 H 0 0 3.6304 5.8406 -9.3229 H 0 0 3.9289 4.2731 -8.5524 H 0 0 5.4611 5.4683 -10.8076 H 0 0 5.7602 3.8804 -10.0328 H 0 0 4.9109 4.2117 -12.9610 H 0 0 6.6166 4.0661 -12.4312 H 0 0 5.1087 2.1644 -14.1487 H 0 0 6.8111 2.0031 -13.6126 H 0 0 5.9824 -0.2354 -14.1008 H 0 0 6.1076 -0.0852 -12.3194 H 0 0 4.3331 -1.9299 -13.8345 H 0 0 4.4533 -1.7774 -12.0598 H 0 0 2.0537 -1.0517 -11.9740 H 0 0 1.9379 -1.1941 -13.7200 H 0 0 2.5585 -3.3956 -11.8660 H 0 0 1.1144 -3.1289 -12.5749 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 145 > 9.12361 > 80.36502 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.3687 -10.0056 18.4305 N 0 0 -1.5505 -8.9421 17.5739 C 0 0 -0.3983 -8.7760 16.6090 C 0 0 -0.6848 -7.6904 15.7435 O 0 0 0.3480 -7.4856 14.7940 C 0 0 -0.0385 -6.3259 13.9009 C 0 0 0.8990 -6.1134 12.9012 N 0 0 -1.0647 -5.6706 14.0619 O 0 0 -2.5363 -8.2106 17.5903 O 0 0 0.7568 -5.0718 11.9035 C 0 0 -0.0960 -5.5309 10.7303 C 0 0 -0.1948 -4.4583 9.7959 O 0 0 -1.0148 -4.8041 8.6846 C 0 0 -1.1098 -3.6081 7.7521 C 0 0 -1.9720 -3.9447 6.6708 O 0 0 -2.1591 -2.8518 5.7778 C 0 0 -3.1518 -3.2708 4.7064 C 0 0 -3.3953 -2.1665 3.8405 O 0 0 -4.4085 -2.4690 2.8799 C 0 0 -4.6665 -1.2323 2.0341 C 0 0 -3.5663 -1.0443 1.1421 O 0 0 -3.7671 0.0878 0.3018 C 0 0 -2.6359 0.1656 -0.7096 C 0 0 -2.8777 1.2777 -1.5644 O 0 0 -1.9284 1.3588 -2.6216 C 0 0 -2.2896 2.5469 -3.4974 C 0 0 -1.4063 2.5886 -4.6133 O 0 0 -1.7177 3.6761 -5.4859 C 0 0 -0.8171 3.5969 -6.7080 C 0 0 0.5189 3.9167 -6.3174 O 0 0 1.4044 3.9035 -7.4324 C 0 0 2.7989 4.2791 -6.9619 C 0 0 3.6646 4.2965 -8.0917 O 0 0 4.9960 4.6718 -7.7383 C 0 0 5.8358 4.7035 -9.0056 C 0 0 5.3860 5.7906 -9.8156 O 0 0 6.1212 5.8837 -11.0364 C 0 0 5.5743 7.0551 -11.8369 C 0 0 4.2614 6.7198 -12.2887 O 0 0 3.6660 7.7889 -13.0251 C 0 0 2.2828 7.3493 -13.4782 C 0 0 2.4338 6.3434 -14.4808 O 0 0 1.1716 5.8746 -14.9541 C 0 0 1.4005 4.8223 -16.0325 C 0 0 1.9759 3.6088 -15.4606 N 0 0 -2.0649 -10.2348 19.1319 H 0 0 -0.5435 -10.5958 18.3954 H 0 0 0.5154 -8.5733 17.1787 H 0 0 -0.2823 -9.6997 16.0312 H 0 0 1.2868 -7.2425 15.3040 H 0 0 0.4769 -8.3826 14.1779 H 0 0 1.7149 -6.7160 12.8460 H 0 0 0.3156 -4.1824 12.3678 H 0 0 1.7601 -4.7942 11.5628 H 0 0 0.3627 -6.4011 10.2459 H 0 0 -1.0977 -5.8135 11.0754 H 0 0 -0.5877 -5.6626 8.1526 H 0 0 -2.0168 -5.0886 9.0283 H 0 0 -1.5040 -2.7417 8.2966 H 0 0 -0.1152 -3.3432 7.3742 H 0 0 -2.5431 -1.9795 6.3202 H 0 0 -1.2036 -2.5696 5.3205 H 0 0 -2.7545 -4.1169 4.1331 H 0 0 -4.0867 -3.5972 5.1783 H 0 0 -4.0724 -3.3029 2.2537 H 0 0 -5.3285 -2.7483 3.4053 H 0 0 -5.5809 -1.3762 1.4481 H 0 0 -4.7705 -0.3455 2.6694 H 0 0 -4.7259 0.0052 -0.2249 H 0 0 -3.7969 1.0023 0.9060 H 0 0 -1.6742 0.2861 -0.1975 H 0 0 -2.5932 -0.7625 -1.2922 H 0 0 -0.9174 1.4809 -2.2155 H 0 0 -1.9438 0.4376 -3.2161 H 0 0 -3.3265 2.4519 -3.8422 H 0 0 -2.2138 3.4759 -2.9198 H 0 0 -2.7648 3.6018 -5.7995 H 0 0 -1.5584 4.6190 -4.9509 H 0 0 -0.8347 2.5863 -7.1313 H 0 0 -1.1556 4.3180 -7.4600 H 0 0 1.4191 2.9075 -7.8911 H 0 0 1.0643 4.6165 -8.1933 H 0 0 2.7797 5.2655 -6.4831 H 0 0 3.1562 3.5531 -6.2219 H 0 0 4.9793 5.6616 -7.2683 H 0 0 5.4047 3.9360 -7.0376 H 0 0 6.8900 4.8549 -8.7500 H 0 0 5.7205 3.7674 -9.5634 H 0 0 7.1794 6.0505 -10.8083 H 0 0 6.0059 4.9502 -11.5986 H 0 0 5.5219 7.9532 -11.2112 H 0 0 6.2156 7.2450 -12.7042 H 0 0 3.5816 8.6685 -12.3779 H 0 0 4.2954 8.0246 -13.8907 H 0 0 1.7181 6.9357 -12.6351 H 0 0 1.7430 8.2026 -13.9027 H 0 0 0.5873 5.4638 -14.1220 H 0 0 0.6183 6.7163 -15.3866 H 0 0 0.4496 4.5749 -16.5155 H 0 0 2.0859 5.2074 -16.7947 H 0 0 1.3405 3.2234 -14.7630 H 0 0 2.0642 2.9018 -16.1892 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 146 > 9.14305 > 80.38446 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.5252 -5.8569 4.4692 N 0 0 1.4946 -5.0784 4.9489 C 0 0 0.7432 -5.7462 6.0783 C 0 0 -0.3052 -4.8865 6.4918 O 0 0 -1.0614 -5.4491 7.5529 C 0 0 -2.1448 -4.4438 7.8554 C 0 0 -1.7916 -3.5574 8.8591 N 0 0 -3.2039 -4.4291 7.2321 O 0 0 1.2160 -3.9665 4.5095 O 0 0 -2.6599 -2.4815 9.2933 C 0 0 -2.4917 -1.2434 8.4259 C 0 0 -3.3757 -0.2338 8.9064 O 0 0 -3.2799 0.9589 8.1357 C 0 0 -4.2699 1.9740 8.6806 C 0 0 -4.1780 3.1589 7.8980 O 0 0 -5.1059 4.1555 8.3279 C 0 0 -4.9510 5.3692 7.4257 C 0 0 -5.4070 5.0167 6.1191 O 0 0 -5.2465 6.0902 5.1915 C 0 0 -5.7207 5.6176 3.8264 C 0 0 -4.8086 4.6254 3.3529 O 0 0 -5.1759 4.1391 2.0615 C 0 0 -4.1738 3.0734 1.6466 C 0 0 -2.9136 3.7030 1.4121 O 0 0 -1.9194 2.7637 1.0173 C 0 0 -0.6103 3.5032 0.8006 C 0 0 0.3847 2.5640 0.4079 O 0 0 1.6502 3.1916 0.1961 C 0 0 2.6479 2.1278 -0.2332 C 0 0 2.2970 1.6833 -1.5442 O 0 0 3.1821 0.6724 -2.0134 C 0 0 2.7546 0.2638 -3.4127 C 0 0 3.6388 -0.7477 -3.8826 O 0 0 3.3089 -1.1640 -5.2029 C 0 0 4.2931 -2.2372 -5.6358 C 0 0 3.9720 -2.6393 -6.9626 O 0 0 4.8646 -3.6452 -7.4431 C 0 0 4.4718 -3.9916 -8.8703 C 0 0 4.7659 -2.8686 -9.7019 O 0 0 4.4121 -3.1085 -11.0593 C 0 0 4.7481 -1.8710 -11.8737 C 0 0 4.3912 -2.1069 -13.2314 O 0 0 4.6819 -0.9800 -14.0577 C 0 0 4.2631 -1.3165 -15.4823 C 0 0 4.5250 -0.1962 -16.3737 N 0 0 3.1134 -5.5317 3.7090 H 0 0 2.7355 -6.7743 4.8494 H 0 0 0.3334 -6.6974 5.7207 H 0 0 1.4354 -5.9248 6.9086 H 0 0 -1.5265 -6.3913 7.2433 H 0 0 -0.4291 -5.6249 8.4295 H 0 0 -0.8802 -3.6361 9.3004 H 0 0 -3.7014 -2.8222 9.2706 H 0 0 -2.4169 -2.2539 10.3367 H 0 0 -1.4568 -0.8841 8.4753 H 0 0 -2.7292 -1.4742 7.3806 H 0 0 -2.2614 1.3615 8.1883 H 0 0 -3.5023 0.7486 7.0826 H 0 0 -5.2869 1.5662 8.6344 H 0 0 -4.0438 2.1955 9.7304 H 0 0 -6.1233 3.7547 8.2567 H 0 0 -4.8876 4.4300 9.3654 H 0 0 -5.5547 6.1995 7.8072 H 0 0 -3.8986 5.6703 7.3723 H 0 0 -5.8469 6.9448 5.5213 H 0 0 -4.1891 6.3747 5.1487 H 0 0 -6.7219 5.1784 3.9004 H 0 0 -5.7362 6.4597 3.1263 H 0 0 -6.1804 3.7052 2.1096 H 0 0 -5.1656 4.9715 1.3490 H 0 0 -4.0602 2.3272 2.4413 H 0 0 -4.5108 2.5848 0.7262 H 0 0 -1.7930 1.9977 1.7917 H 0 0 -2.2226 2.2587 0.0925 H 0 0 -0.7355 4.2681 0.0248 H 0 0 -0.3088 4.0099 1.7252 H 0 0 1.5477 3.9554 -0.5829 H 0 0 1.9825 3.6575 1.1300 H 0 0 3.6575 2.5522 -0.2545 H 0 0 2.6186 1.2761 0.4557 H 0 0 4.2121 1.0487 -2.0311 H 0 0 3.1536 -0.1957 -1.3440 H 0 0 1.7248 -0.1126 -3.3959 H 0 0 2.7830 1.1328 -4.0810 H 0 0 2.2864 -1.5594 -5.2310 H 0 0 3.3577 -0.3119 -5.8916 H 0 0 5.3163 -1.8446 -5.5963 H 0 0 4.2366 -3.0956 -4.9557 H 0 0 5.8906 -3.2612 -7.4128 H 0 0 4.7831 -4.5335 -6.8075 H 0 0 5.0471 -4.8574 -9.2153 H 0 0 3.4000 -4.2120 -8.9284 H 0 0 4.9627 -3.9740 -11.4469 H 0 0 3.3409 -3.3297 -11.1383 H 0 0 4.1993 -1.0056 -11.4834 H 0 0 5.8196 -1.6509 -11.7968 H 0 0 4.1274 -0.1074 -13.6920 H 0 0 5.7563 -0.7644 -14.0138 H 0 0 4.7996 -2.2069 -15.8294 H 0 0 3.1968 -1.5675 -15.5067 H 0 0 5.5224 0.0133 -16.3789 H 0 0 4.2837 -0.4595 -17.3281 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 147 > 9.15550999999999 > 80.39692 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.3640 -8.0573 7.1113 N 0 0 1.8041 -6.8487 6.7586 C 0 0 2.3311 -6.3327 5.4385 C 0 0 1.7083 -5.0910 5.1554 O 0 0 2.1541 -4.5487 3.9219 C 0 0 1.4249 -3.2382 3.7609 C 0 0 0.1858 -3.3855 3.1602 N 0 0 1.9062 -2.1779 4.1538 O 0 0 0.9710 -6.2560 7.4381 O 0 0 -0.7075 -2.2698 2.9217 C 0 0 -1.5778 -1.9778 4.1348 C 0 0 -2.4453 -0.8930 3.8136 O 0 0 -3.3007 -0.5572 4.9074 C 0 0 -4.1867 0.6042 4.4851 C 0 0 -3.3712 1.7690 4.3525 O 0 0 -4.1269 2.8984 3.9281 C 0 0 -3.1915 4.0891 3.8054 C 0 0 -3.9362 5.2121 3.3460 O 0 0 -3.1096 6.3670 3.1955 C 0 0 -3.9563 7.5030 2.6435 C 0 0 -4.3335 7.1717 1.3071 O 0 0 -5.0290 8.2416 0.6664 C 0 0 -5.4399 7.7783 -0.7223 C 0 0 -4.2570 7.5614 -1.4916 O 0 0 -4.5544 7.0993 -2.8096 C 0 0 -3.2431 6.7619 -3.5015 C 0 0 -2.6813 5.6221 -2.8502 O 0 0 -1.4414 5.2317 -3.4285 C 0 0 -0.9033 4.0443 -2.6483 C 0 0 0.3351 3.6380 -3.2201 O 0 0 0.9033 2.5407 -2.5130 C 0 0 2.2051 2.1433 -3.1872 C 0 0 2.7737 1.0550 -2.4672 O 0 0 3.9943 0.6072 -3.0580 C 0 0 4.5417 -0.5362 -2.2181 C 0 0 3.6777 -1.6636 -2.3694 O 0 0 4.1071 -2.7692 -1.5733 C 0 0 3.1420 -3.9237 -1.7910 C 0 0 3.3316 -4.4307 -3.1131 O 0 0 2.4416 -5.5116 -3.3965 C 0 0 2.7270 -6.0163 -4.8021 C 0 0 3.9963 -6.6715 -4.7980 O 0 0 4.3348 -7.1778 -6.0888 C 0 0 5.6911 -7.8694 -6.0156 C 0 0 5.6051 -9.0982 -5.2319 N 0 0 2.1024 -8.5213 7.9749 H 0 0 3.0511 -8.5268 6.5302 H 0 0 3.4162 -6.2015 5.5154 H 0 0 2.0962 -7.0605 4.6538 H 0 0 3.2324 -4.3580 3.9483 H 0 0 1.9233 -5.2260 3.0926 H 0 0 -0.1318 -4.3118 2.8902 H 0 0 -0.1206 -1.3837 2.6541 H 0 0 -1.3296 -2.5187 2.0552 H 0 0 -2.1718 -2.8616 4.3962 H 0 0 -0.9551 -1.7102 4.9966 H 0 0 -3.9203 -1.4241 5.1607 H 0 0 -2.6871 -0.2755 5.7706 H 0 0 -4.6658 0.3877 3.5236 H 0 0 -4.9520 0.7853 5.2475 H 0 0 -4.6017 2.6938 2.9610 H 0 0 -4.9209 3.1172 4.6521 H 0 0 -2.7351 4.3100 4.7777 H 0 0 -2.3835 3.8575 3.1010 H 0 0 -2.7003 6.6469 4.1721 H 0 0 -2.2907 6.1368 2.5043 H 0 0 -4.8620 7.6364 3.2452 H 0 0 -3.3731 8.4303 2.6414 H 0 0 -5.9175 8.5039 1.2508 H 0 0 -4.3624 9.1085 0.5968 H 0 0 -6.0017 6.8397 -0.6554 H 0 0 -6.0550 8.5435 -1.2076 H 0 0 -5.1888 6.2076 -2.7486 H 0 0 -5.0785 7.8896 -3.3572 H 0 0 -3.4255 6.5251 -4.5551 H 0 0 -2.5430 7.6014 -3.4251 H 0 0 -1.5842 4.9593 -4.4809 H 0 0 -0.7252 6.0612 -3.3898 H 0 0 -0.7619 4.3222 -1.5968 H 0 0 -1.6230 3.2174 -2.6813 H 0 0 1.0921 2.8215 -1.4698 H 0 0 0.2096 1.6913 -2.5105 H 0 0 2.0149 1.8526 -4.2273 H 0 0 2.8982 2.9929 -3.1974 H 0 0 3.7952 0.2690 -4.0811 H 0 0 4.7134 1.4332 -3.0742 H 0 0 5.5463 -0.8037 -2.5628 H 0 0 4.5774 -0.2483 -1.1614 H 0 0 5.1216 -3.0561 -1.8724 H 0 0 4.1010 -2.4763 -0.5179 H 0 0 3.3484 -4.7203 -1.0681 H 0 0 2.1065 -3.5825 -1.6803 H 0 0 2.6003 -6.3115 -2.6645 H 0 0 1.4090 -5.1520 -3.3337 H 0 0 1.9537 -6.7313 -5.1030 H 0 0 2.7551 -5.1808 -5.5107 H 0 0 3.5594 -7.8707 -6.4370 H 0 0 4.3962 -6.3407 -6.7938 H 0 0 6.0377 -8.1122 -7.0253 H 0 0 6.4268 -7.2076 -5.5468 H 0 0 4.9428 -9.7379 -5.6689 H 0 0 6.5084 -9.5702 -5.2447 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 148 > 9.16225 > 80.40366 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.6609 -11.1003 9.8900 N 0 0 -1.3772 -9.8002 9.5337 C 0 0 0.1094 -9.5360 9.4543 C 0 0 0.3110 -8.1846 9.0760 O 0 0 1.6902 -7.8681 8.9726 C 0 0 1.7684 -6.4216 8.5488 C 0 0 1.4646 -6.2440 7.2091 N 0 0 2.0735 -5.5296 9.3365 O 0 0 -2.2327 -8.9498 9.3061 O 0 0 1.4715 -4.9463 6.5660 C 0 0 0.1603 -4.2038 6.7743 C 0 0 0.2060 -3.0009 6.0110 O 0 0 -0.9872 -2.2294 6.1563 C 0 0 -0.9040 -1.0458 5.2054 C 0 0 -0.9842 -1.5474 3.8713 O 0 0 -0.8661 -0.5140 2.9007 C 0 0 -0.9410 -1.1482 1.5225 C 0 0 -0.7914 -0.1334 0.5360 O 0 0 -0.8311 -0.6788 -0.7833 C 0 0 -0.6341 0.4489 -1.7819 C 0 0 -1.7890 1.2900 -1.7583 O 0 0 -1.6821 2.3451 -2.7073 C 0 0 -2.9329 3.2048 -2.6475 C 0 0 -2.8139 4.2215 -3.6354 O 0 0 -3.9548 5.0793 -3.6732 C 0 0 -3.7407 6.0814 -4.7968 C 0 0 -2.6959 6.9744 -4.4085 O 0 0 -2.1995 7.7267 -5.5151 C 0 0 -1.1536 8.7073 -5.0087 C 0 0 -0.0804 7.9669 -4.4272 O 0 0 1.0291 8.8027 -4.0971 C 0 0 1.9630 8.0217 -3.1866 C 0 0 2.4973 6.9123 -3.9093 O 0 0 3.3365 6.1053 -3.0819 C 0 0 3.7638 4.8750 -3.8664 C 0 0 2.6063 4.0746 -4.1081 O 0 0 2.9417 2.7981 -4.6409 C 0 0 1.6552 2.0740 -4.9987 C 0 0 1.9645 0.7372 -5.3752 O 0 0 0.8158 0.0481 -5.8712 C 0 0 1.1566 -1.4285 -5.9913 C 0 0 1.2493 -1.9731 -4.6732 O 0 0 1.5976 -3.3566 -4.6936 C 0 0 1.6388 -3.8826 -3.2636 C 0 0 0.2940 -3.9558 -2.6992 N 0 0 -2.6201 -11.4179 9.9815 H 0 0 -0.9336 -11.7846 10.0714 H 0 0 0.5576 -9.7233 10.4366 H 0 0 0.5498 -10.2064 8.7078 H 0 0 2.1863 -7.9873 9.9417 H 0 0 2.1816 -8.5037 8.2277 H 0 0 1.2080 -7.0501 6.6469 H 0 0 2.3070 -4.3528 6.9540 H 0 0 1.6571 -5.1050 5.4982 H 0 0 -0.6812 -4.8211 6.4376 H 0 0 0.0157 -3.9669 7.8351 H 0 0 -1.8555 -2.8517 5.9116 H 0 0 -1.0632 -1.8783 7.1906 H 0 0 -1.7391 -0.3604 5.3844 H 0 0 0.0463 -0.5164 5.3368 H 0 0 -1.6730 0.2178 3.0250 H 0 0 0.0882 0.0124 3.0202 H 0 0 -0.1492 -1.8998 1.4146 H 0 0 -1.9037 -1.6579 1.3967 H 0 0 -0.0255 -1.4124 -0.8944 H 0 0 -1.7997 -1.1662 -0.9421 H 0 0 0.2483 1.0436 -1.5195 H 0 0 -0.5120 0.0298 -2.7859 H 0 0 -0.7987 2.9582 -2.4917 H 0 0 -1.5645 1.9322 -3.7166 H 0 0 -3.8215 2.5915 -2.8382 H 0 0 -3.0378 3.6520 -1.6521 H 0 0 -4.8517 4.4830 -3.8717 H 0 0 -4.0524 5.5907 -2.7092 H 0 0 -3.4593 5.5560 -5.7172 H 0 0 -4.6524 6.6625 -4.9690 H 0 0 -1.7461 7.0361 -6.2351 H 0 0 -3.0223 8.2695 -5.9928 H 0 0 -0.7816 9.3157 -5.8403 H 0 0 -1.5847 9.3580 -4.2397 H 0 0 1.5382 9.0857 -5.0248 H 0 0 0.6809 9.7030 -3.5785 H 0 0 2.7834 8.6651 -2.8513 H 0 0 1.4083 7.6505 -2.3173 H 0 0 4.2164 6.6869 -2.7870 H 0 0 2.7797 5.8010 -2.1880 H 0 0 4.2001 5.1616 -4.8295 H 0 0 4.4953 4.3040 -3.2840 H 0 0 3.5697 2.9059 -5.5333 H 0 0 3.5074 2.2225 -3.8987 H 0 0 0.9795 2.0653 -4.1367 H 0 0 1.1478 2.5985 -5.8175 H 0 0 -0.0265 0.1873 -5.1848 H 0 0 0.5600 0.4570 -6.8541 H 0 0 0.3641 -1.9496 -6.5389 H 0 0 2.1143 -1.5622 -6.5069 H 0 0 0.8771 -3.9198 -5.2991 H 0 0 2.5907 -3.4644 -5.1445 H 0 0 2.0860 -4.8816 -3.2492 H 0 0 2.2456 -3.2224 -2.6349 H 0 0 -0.2754 -4.5948 -3.2524 H 0 0 0.3421 -4.3549 -1.7628 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 149 > 9.20782 > 80.44923 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.2399 -2.0133 7.7744 N 0 0 -3.5851 -3.0759 6.9692 C 0 0 -2.7556 -3.1646 5.7135 C 0 0 -1.4907 -3.6742 6.1083 O 0 0 -0.4890 -3.4965 5.1220 C 0 0 0.0293 -2.0701 5.0694 C 0 0 0.1573 -1.5031 6.3253 N 0 0 0.3239 -1.5282 4.0071 O 0 0 -4.4784 -3.8772 7.2294 O 0 0 0.5332 -0.1160 6.5282 C 0 0 0.9130 0.1513 7.9764 C 0 0 -0.2280 -0.0916 8.7993 O 0 0 0.0193 0.2321 10.1675 C 0 0 -1.1687 -0.2365 10.9934 C 0 0 -2.3158 0.5246 10.6164 O 0 0 -3.4762 0.1373 11.3545 C 0 0 -4.6714 0.8894 10.7914 C 0 0 -4.9227 0.3917 9.4778 O 0 0 -6.0020 1.0733 8.8395 C 0 0 -6.1300 0.5253 7.4273 C 0 0 -4.9637 0.9103 6.6996 O 0 0 -4.9611 0.3875 5.3771 C 0 0 -3.6654 0.8043 4.7035 C 0 0 -3.6267 0.2453 3.3957 O 0 0 -2.4434 0.6217 2.7003 C 0 0 -2.4503 -0.0338 1.3301 C 0 0 -1.2643 0.3440 0.6396 O 0 0 -1.2310 -0.1815 -0.6832 C 0 0 0.0559 0.2702 -1.3539 C 0 0 0.0675 -0.2053 -2.6961 O 0 0 1.2501 0.1888 -3.3843 C 0 0 1.1594 -0.2818 -4.8265 C 0 0 2.3351 0.1319 -5.5146 O 0 0 2.2907 -0.2123 -6.8954 C 0 0 3.5700 0.2713 -7.5584 C 0 0 3.5075 -0.0238 -8.9499 O 0 0 4.6769 0.4139 -9.6341 C 0 0 4.5133 0.1265 -11.1172 C 0 0 5.6783 0.5769 -11.8004 O 0 0 5.5782 0.3752 -13.2060 C 0 0 6.8544 0.8748 -13.8623 C 0 0 6.7456 0.6930 -15.2700 O 0 0 7.9142 1.1431 -15.9544 C 0 0 7.7252 0.9412 -17.4533 C 0 0 6.7114 1.8531 -17.9749 N 0 0 -3.7261 -1.8400 8.6480 H 0 0 -2.4956 -1.3673 7.5312 H 0 0 -3.2304 -3.8500 5.0044 H 0 0 -2.6738 -2.1714 5.2597 H 0 0 0.3550 -4.1452 5.3778 H 0 0 -0.8630 -3.7952 4.1362 H 0 0 -0.1443 -2.0389 7.1344 H 0 0 1.3641 0.1242 5.8570 H 0 0 -0.3326 0.4889 6.2375 H 0 0 1.7317 -0.5078 8.2872 H 0 0 1.2287 1.1947 8.0865 H 0 0 0.9284 -0.2741 10.5102 H 0 0 0.1449 1.3169 10.2550 H 0 0 -1.3649 -1.2975 10.8009 H 0 0 -0.9658 -0.0864 12.0593 H 0 0 -3.6283 -0.9434 11.2536 H 0 0 -3.3318 0.3939 12.4092 H 0 0 -5.5534 0.7187 11.4175 H 0 0 -4.4558 1.9624 10.7372 H 0 0 -6.9258 0.8949 9.3997 H 0 0 -5.7862 2.1473 8.8114 H 0 0 -6.1985 -0.5683 7.4486 H 0 0 -7.0167 0.9428 6.9387 H 0 0 -5.0390 -0.7057 5.3982 H 0 0 -5.8201 0.7736 4.8158 H 0 0 -3.6067 1.8982 4.6513 H 0 0 -2.8080 0.4518 5.2894 H 0 0 -2.4005 1.7123 2.5932 H 0 0 -1.5567 0.3081 3.2626 H 0 0 -2.4943 -1.1245 1.4341 H 0 0 -3.3364 0.2860 0.7686 H 0 0 -1.2772 -1.2767 -0.6576 H 0 0 -2.0961 0.1774 -1.2537 H 0 0 0.1187 1.3650 -1.3415 H 0 0 0.9216 -0.1210 -0.8059 H 0 0 1.3606 1.2797 -3.3560 H 0 0 2.1308 -0.2490 -2.8996 H 0 0 1.0664 -1.3737 -4.8629 H 0 0 0.2694 0.1469 -5.3028 H 0 0 2.1935 -1.2982 -7.0126 H 0 0 1.4219 0.2557 -7.3737 H 0 0 3.6836 1.3515 -7.4069 H 0 0 4.4375 -0.2233 -7.1051 H 0 0 4.8284 1.4888 -9.4777 H 0 0 5.5586 -0.1085 -9.2443 H 0 0 4.3730 -0.9490 -11.2789 H 0 0 3.6248 0.6419 -11.5015 H 0 0 5.4344 -0.6892 -13.4267 H 0 0 4.7142 0.9199 -13.6052 H 0 0 7.0049 1.9357 -13.6289 H 0 0 7.7176 0.3209 -13.4743 H 0 0 8.1051 2.1977 -15.7218 H 0 0 8.7730 0.5511 -15.6172 H 0 0 8.6712 1.1226 -17.9735 H 0 0 7.4087 -0.0868 -17.6585 H 0 0 7.0040 2.8168 -17.8181 H 0 0 6.6409 1.7370 -18.9849 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 150 > 9.22869 > 80.4701 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 4.3751 -5.4389 7.1225 N 0 0 3.2084 -5.2277 7.8244 C 0 0 2.1350 -6.2334 7.4749 C 0 0 0.9606 -5.9157 8.2029 O 0 0 -0.0982 -6.8136 7.9094 C 0 0 -1.2832 -6.3507 8.7203 C 0 0 -1.9363 -5.2750 8.1410 N 0 0 -1.5973 -6.8932 9.7772 O 0 0 3.0557 -4.3252 8.6425 O 0 0 -3.0819 -4.6316 8.7603 C 0 0 -3.9525 -3.9291 7.7298 C 0 0 -3.2359 -2.8093 7.2100 O 0 0 -4.0166 -2.0689 6.2781 C 0 0 -3.1961 -0.8892 5.7846 C 0 0 -3.9989 -0.1108 4.9038 O 0 0 -3.3018 1.0353 4.4272 C 0 0 -4.2517 1.8644 3.5798 C 0 0 -3.5726 3.0381 3.1458 O 0 0 -4.4396 3.9139 2.4237 C 0 0 -3.6633 5.1703 2.0623 C 0 0 -2.7411 4.8573 1.0170 O 0 0 -1.9142 5.9776 0.6964 C 0 0 -1.0970 5.6449 -0.5417 C 0 0 -1.9814 5.6119 -1.6626 O 0 0 -1.2815 5.4279 -2.8886 C 0 0 -2.2945 5.3960 -4.0206 C 0 0 -1.6022 5.2832 -5.2595 O 0 0 -2.5076 5.2271 -6.3628 C 0 0 -1.7044 5.1776 -7.6527 C 0 0 -1.0268 3.9225 -7.7196 O 0 0 -0.3179 3.7698 -8.9506 C 0 0 0.4126 2.4369 -8.9208 C 0 0 1.4964 2.5383 -7.9965 O 0 0 2.1991 1.3070 -7.8701 C 0 0 3.3759 1.5121 -6.9318 C 0 0 4.0538 0.2706 -6.7716 O 0 0 5.2126 0.4029 -5.9473 C 0 0 5.8285 -0.9743 -5.7575 C 0 0 4.9590 -1.7432 -4.9251 O 0 0 5.4765 -3.0517 -4.6807 C 0 0 4.4980 -3.7936 -3.7839 C 0 0 4.5276 -3.1922 -2.4885 O 0 0 3.6113 -3.8195 -1.5916 C 0 0 3.7104 -3.1170 -0.2444 C 0 0 2.7798 -3.6998 0.7109 N 0 0 5.1811 -4.8379 7.2575 H 0 0 4.4770 -6.1948 6.4527 H 0 0 1.9382 -6.1829 6.3981 H 0 0 2.4859 -7.2357 7.7445 H 0 0 -0.3399 -6.7954 6.8411 H 0 0 0.1671 -7.8337 8.2068 H 0 0 -1.5437 -4.8496 7.3056 H 0 0 -3.6629 -5.3883 9.2981 H 0 0 -2.6839 -3.9162 9.4880 H 0 0 -4.2149 -4.6103 6.9122 H 0 0 -4.8707 -3.5755 8.2121 H 0 0 -4.3042 -2.7062 5.4333 H 0 0 -4.9358 -1.7100 6.7568 H 0 0 -2.8698 -0.2803 6.6364 H 0 0 -2.2991 -1.2455 5.2639 H 0 0 -2.9357 1.6351 5.2692 H 0 0 -2.4339 0.7273 3.8322 H 0 0 -4.5913 1.2841 2.7138 H 0 0 -5.1360 2.1327 4.1707 H 0 0 -4.7955 3.4039 1.5218 H 0 0 -5.2908 4.1806 3.0595 H 0 0 -4.3552 5.9402 1.7038 H 0 0 -3.1135 5.5442 2.9335 H 0 0 -2.5438 6.8547 0.5075 H 0 0 -1.2481 6.1783 1.5422 H 0 0 -0.3379 6.4185 -0.6995 H 0 0 -0.6149 4.6668 -0.4382 H 0 0 -0.5710 6.2485 -3.0448 H 0 0 -0.7129 4.4906 -2.8648 H 0 0 -2.9754 4.5468 -3.8877 H 0 0 -2.8969 6.3125 -4.0090 H 0 0 -3.1312 4.3311 -6.2672 H 0 0 -3.1417 6.1203 -6.3586 H 0 0 -2.3786 5.2740 -8.5108 H 0 0 -0.9628 5.9840 -7.6732 H 0 0 -1.0340 3.7818 -9.7793 H 0 0 0.3942 4.5951 -9.0641 H 0 0 -0.2644 1.6365 -8.6010 H 0 0 0.8116 2.2096 -9.9152 H 0 0 1.5318 0.5333 -7.4725 H 0 0 2.5569 0.9697 -8.8504 H 0 0 4.0555 2.2663 -7.3461 H 0 0 3.0237 1.8764 -5.9592 H 0 0 5.9297 1.0665 -6.4422 H 0 0 4.9225 0.8268 -4.9791 H 0 0 5.9427 -1.4802 -6.7227 H 0 0 6.8048 -0.8795 -5.2705 H 0 0 5.5838 -3.5813 -5.6334 H 0 0 6.4534 -2.9667 -4.1918 H 0 0 3.4824 -3.7257 -4.1899 H 0 0 4.7936 -4.8448 -3.6997 H 0 0 2.5943 -3.7354 -1.9930 H 0 0 3.8690 -4.8807 -1.4911 H 0 0 4.7351 -3.1864 0.1383 H 0 0 3.4957 -2.0493 -0.3656 H 0 0 2.9981 -4.6858 0.8475 H 0 0 2.9013 -3.2518 1.6183 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 151 > 9.30023 > 80.54164 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.3756 -7.6632 10.5300 N 0 0 0.3081 -6.8711 9.4045 C 0 0 0.0849 -7.6773 8.1452 C 0 0 0.0394 -6.7899 7.0403 O 0 0 -0.1940 -7.4792 5.8221 C 0 0 -0.2371 -6.4336 4.7343 C 0 0 -1.4085 -5.6940 4.7556 N 0 0 0.6850 -6.2897 3.9354 O 0 0 0.4156 -5.6483 9.4202 O 0 0 -1.6844 -4.6331 3.8085 C 0 0 -1.0550 -3.3159 4.2356 C 0 0 -1.4140 -2.3198 3.2810 O 0 0 -0.8308 -1.0533 3.5906 C 0 0 -1.2870 -0.0470 2.5460 C 0 0 -2.6799 0.2015 2.7388 O 0 0 -3.1927 1.1178 1.7781 C 0 0 -4.6666 1.3478 2.0662 C 0 0 -5.1867 2.2500 1.0958 O 0 0 -6.5669 2.5360 1.3255 C 0 0 -7.0510 3.4811 0.2373 C 0 0 -6.4146 4.7462 0.4210 O 0 0 -6.8270 5.6948 -0.5642 C 0 0 -6.0828 6.9978 -0.3180 C 0 0 -4.7034 6.7904 -0.6229 O 0 0 -3.9296 7.9747 -0.4263 C 0 0 -2.4779 7.6499 -0.7393 C 0 0 -2.3570 7.4248 -2.1448 O 0 0 -1.0450 7.0016 -2.4985 C 0 0 -0.9845 6.7954 -4.0026 C 0 0 0.2990 6.2787 -4.3342 O 0 0 0.4418 6.0571 -5.7378 C 0 0 1.7713 5.3568 -5.9707 C 0 0 1.6733 4.0404 -5.4268 O 0 0 2.8997 3.3256 -5.5229 C 0 0 2.6987 1.9556 -4.8982 C 0 0 3.9292 1.2408 -4.9334 O 0 0 3.8004 -0.0435 -4.3322 C 0 0 5.1529 -0.7344 -4.3456 C 0 0 5.0147 -2.0045 -3.7184 O 0 0 6.2506 -2.7073 -3.6615 C 0 0 6.0190 -4.0350 -2.9594 C 0 0 7.2555 -4.7359 -2.8815 O 0 0 7.1107 -5.9891 -2.2139 C 0 0 8.4738 -6.6660 -2.1719 C 0 0 8.3909 -7.9473 -1.4860 N 0 0 0.5220 -7.2547 11.4471 H 0 0 0.2827 -8.6732 10.4895 H 0 0 0.9109 -8.3869 8.0245 H 0 0 -0.8638 -8.2183 8.2350 H 0 0 0.6207 -8.1815 5.6157 H 0 0 -1.1458 -8.0208 5.8566 H 0 0 -2.1032 -5.8835 5.4721 H 0 0 -1.3148 -4.9257 2.8189 H 0 0 -2.7719 -4.5302 3.7292 H 0 0 -1.4206 -3.0246 5.2274 H 0 0 0.0364 -3.4101 4.2812 H 0 0 -1.1555 -0.7410 4.5895 H 0 0 0.2605 -1.1445 3.5675 H 0 0 -0.7341 0.8908 2.6666 H 0 0 -1.1273 -0.4442 1.5371 H 0 0 -2.6480 2.0680 1.8310 H 0 0 -3.0663 0.7144 0.7664 H 0 0 -5.2101 0.3962 2.0259 H 0 0 -4.7902 1.7617 3.0743 H 0 0 -7.1413 1.6040 1.2899 H 0 0 -6.6772 3.0012 2.3115 H 0 0 -6.7904 3.0882 -0.7520 H 0 0 -8.1365 3.6076 0.3109 H 0 0 -6.5917 5.3045 -1.5608 H 0 0 -7.9061 5.8596 -0.4766 H 0 0 -6.4832 7.7834 -0.9678 H 0 0 -6.1776 7.2999 0.7309 H 0 0 -4.3004 8.7609 -1.0934 H 0 0 -4.0210 8.2986 0.6160 H 0 0 -1.8358 8.4906 -0.4559 H 0 0 -2.1673 6.7486 -0.1983 H 0 0 -0.3078 7.7537 -2.1933 H 0 0 -0.8007 6.0648 -1.9832 H 0 0 -1.7664 6.0932 -4.3160 H 0 0 -1.1581 7.7455 -4.5215 H 0 0 -0.3836 5.4305 -6.0946 H 0 0 0.4256 7.0216 -6.2561 H 0 0 1.9795 5.2890 -7.0436 H 0 0 2.5808 5.8981 -5.4683 H 0 0 3.1991 3.2233 -6.5726 H 0 0 3.6959 3.8651 -4.9961 H 0 0 2.3567 2.0669 -3.8619 H 0 0 1.9257 1.4039 -5.4467 H 0 0 3.4447 0.0553 -3.2994 H 0 0 3.0662 -0.6445 -4.8820 H 0 0 5.5040 -0.8572 -5.3771 H 0 0 5.8902 -0.1245 -3.8097 H 0 0 6.6356 -2.8787 -4.6738 H 0 0 6.9965 -2.1192 -3.1136 H 0 0 5.6189 -3.8607 -1.9533 H 0 0 5.2824 -4.6285 -3.5141 H 0 0 6.7372 -5.8186 -1.1970 H 0 0 6.3900 -6.6105 -2.7589 H 0 0 8.8521 -6.8085 -3.1907 H 0 0 9.1950 -6.0185 -1.6606 H 0 0 7.7469 -8.5616 -1.9826 H 0 0 9.3009 -8.4054 -1.5136 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 152 > 9.40608999999999 > 80.6475 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.4536 -8.7487 11.6731 N 0 0 -1.6088 -7.5865 10.9499 C 0 0 -0.7857 -7.5831 9.6817 C 0 0 -0.9926 -6.3529 9.0078 O 0 0 -0.2671 -6.2910 7.7911 C 0 0 -0.5351 -4.9544 7.1327 C 0 0 0.0803 -4.8607 5.8933 N 0 0 -1.2164 -4.0756 7.6542 O 0 0 -2.3340 -6.6577 11.2941 O 0 0 -0.0229 -3.6835 5.0556 C 0 0 1.0581 -2.6642 5.3806 C 0 0 0.8811 -1.5414 4.5205 O 0 0 1.8865 -0.5475 4.7249 C 0 0 1.5921 0.6174 3.7940 C 0 0 0.4249 1.2891 4.2709 O 0 0 -0.0110 2.3002 3.3627 C 0 0 -1.1956 3.0290 3.9766 C 0 0 -2.2878 2.1152 4.0888 O 0 0 -3.4925 2.7781 4.4731 C 0 0 -4.5965 1.7446 4.6359 C 0 0 -4.7887 1.0945 3.3820 O 0 0 -6.0068 0.3514 3.3312 C 0 0 -5.9683 -0.5215 2.0864 C 0 0 -5.8213 0.3286 0.9512 O 0 0 -5.6027 -0.4010 -0.2559 C 0 0 -4.9246 0.5373 -1.2421 C 0 0 -3.6377 0.8533 -0.7085 O 0 0 -2.8982 1.7306 -1.5470 C 0 0 -1.6115 2.0942 -0.8248 C 0 0 -0.8286 2.9319 -1.6661 O 0 0 0.3717 3.3551 -1.0171 C 0 0 1.2047 4.1377 -2.0190 C 0 0 1.6799 3.2241 -3.0081 O 0 0 2.4508 3.8771 -4.0098 C 0 0 2.9151 2.8348 -5.0123 C 0 0 3.6774 3.4797 -6.0263 O 0 0 4.1530 2.5515 -6.9951 C 0 0 4.9423 3.3069 -8.0502 C 0 0 5.4232 2.3733 -9.0107 O 0 0 6.1610 3.0149 -10.0511 C 0 0 6.6439 1.9502 -11.0232 C 0 0 5.5092 1.4122 -11.7035 O 0 0 5.8826 0.4007 -12.6383 C 0 0 4.6291 -0.1364 -13.3183 C 0 0 3.8243 -0.9089 -12.3767 N 0 0 -1.9485 -8.8880 12.5476 H 0 0 -0.8472 -9.5022 11.3656 H 0 0 0.2722 -7.6954 9.9437 H 0 0 -1.1064 -8.4192 9.0501 H 0 0 0.8074 -6.3781 7.9870 H 0 0 -0.5920 -7.0923 7.1180 H 0 0 0.6346 -5.6403 5.5513 H 0 0 0.0589 -4.0069 4.0123 H 0 0 -1.0155 -3.2348 5.1766 H 0 0 0.9806 -2.3419 6.4259 H 0 0 2.0513 -3.1020 5.2230 H 0 0 1.8655 -0.2203 5.7703 H 0 0 2.8666 -0.9751 4.4891 H 0 0 2.4314 1.3206 3.7952 H 0 0 1.4155 0.2540 2.7751 H 0 0 0.8057 3.0072 3.1808 H 0 0 -0.3055 1.8268 2.4192 H 0 0 -0.9434 3.3983 4.9769 H 0 0 -1.4793 3.8699 3.3341 H 0 0 -3.3375 3.3111 5.4175 H 0 0 -3.7650 3.4933 3.6889 H 0 0 -4.3104 0.9892 5.3756 H 0 0 -5.5206 2.2395 4.9540 H 0 0 -6.1086 -0.2752 4.2239 H 0 0 -6.8418 1.0585 3.2787 H 0 0 -5.1081 -1.1985 2.1458 H 0 0 -6.8900 -1.1049 1.9924 H 0 0 -4.9552 -1.2654 -0.0681 H 0 0 -6.5676 -0.7435 -0.6419 H 0 0 -4.8097 0.0481 -2.2152 H 0 0 -5.5035 1.4609 -1.3543 H 0 0 -2.6757 1.2396 -2.5015 H 0 0 -3.4760 2.6376 -1.7609 H 0 0 -1.8448 2.6098 0.1149 H 0 0 -1.0520 1.1844 -0.5755 H 0 0 0.1123 3.9922 -0.1649 H 0 0 0.9258 2.4767 -0.6667 H 0 0 0.5964 4.9103 -2.5027 H 0 0 2.0596 4.6003 -1.5144 H 0 0 1.8473 4.6407 -4.5145 H 0 0 3.3159 4.3765 -3.5576 H 0 0 3.5231 2.0747 -4.5070 H 0 0 2.0486 2.3290 -5.4555 H 0 0 4.7916 1.7994 -6.5162 H 0 0 3.3108 2.0268 -7.4622 H 0 0 4.3013 4.0535 -8.5342 H 0 0 5.7818 3.8365 -7.5842 H 0 0 5.5101 3.7323 -10.5635 H 0 0 7.0195 3.5383 -9.6169 H 0 0 7.3267 2.3962 -11.7544 H 0 0 7.1544 1.1447 -10.4832 H 0 0 6.5421 0.8415 -13.3946 H 0 0 6.4253 -0.4034 -12.1269 H 0 0 4.0250 0.6902 -13.7076 H 0 0 4.9115 -0.7836 -14.1545 H 0 0 3.5512 -0.3155 -11.5941 H 0 0 2.9599 -1.2008 -12.8308 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 153 > 9.42465 > 80.66606 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.4142 -9.5856 11.0141 N 0 0 0.1186 -8.2466 10.8864 C 0 0 -0.8840 -7.9799 9.7872 C 0 0 -1.1604 -6.5901 9.7622 O 0 0 -2.1837 -6.2725 8.8310 C 0 0 -2.3364 -4.7708 8.8780 C 0 0 -3.6273 -4.3676 9.1762 N 0 0 -1.3834 -4.0164 8.6931 O 0 0 0.6099 -7.3681 11.5891 O 0 0 -3.9948 -2.9729 9.3090 C 0 0 -3.6500 -2.4329 10.6881 C 0 0 -4.0782 -1.0760 10.7542 O 0 0 -3.7550 -0.4793 12.0105 C 0 0 -4.2494 0.9578 11.9948 C 0 0 -3.4569 1.6928 11.0622 O 0 0 -3.8891 3.0490 10.9497 C 0 0 -3.0116 3.7436 9.9206 C 0 0 -3.2846 3.1693 8.6424 O 0 0 -2.4873 3.7500 7.6171 C 0 0 -2.8203 3.0619 6.3044 C 0 0 -2.0201 3.6269 5.2715 O 0 0 -2.2526 2.9889 4.0202 C 0 0 -1.3662 3.6347 2.9697 C 0 0 -1.5844 2.9818 1.7237 O 0 0 -0.7815 3.5405 0.6891 C 0 0 -1.0392 2.7763 -0.5988 C 0 0 -0.2194 3.3245 -1.6250 O 0 0 -0.3780 2.6300 -2.8575 C 0 0 0.5411 3.2601 -3.8905 C 0 0 0.4071 2.5518 -5.1180 O 0 0 1.2504 3.0903 -6.1305 C 0 0 1.0773 2.2704 -7.3981 C 0 0 1.9257 2.8091 -8.4063 O 0 0 1.8361 2.0760 -9.6226 C 0 0 2.7756 2.7049 -10.6374 C 0 0 2.7067 1.9572 -11.8463 O 0 0 3.5823 2.4824 -12.8452 C 0 0 3.4808 1.6026 -14.0815 C 0 0 4.0443 0.3273 -13.7704 O 0 0 3.9763 -0.5697 -14.8790 C 0 0 4.5906 -1.8968 -14.4617 C 0 0 5.9961 -1.7111 -14.2873 O 0 0 6.6501 -2.9274 -13.9246 C 0 0 8.1330 -2.6314 -13.7420 C 0 0 8.8607 -3.8387 -13.3777 N 0 0 1.0683 -9.9085 11.7189 H 0 0 -0.0029 -10.2930 10.4186 H 0 0 -0.4593 -8.2955 8.8280 H 0 0 -1.7981 -8.5471 9.9955 H 0 0 -1.8878 -6.5596 7.8166 H 0 0 -3.1128 -6.7833 9.1023 H 0 0 -4.3505 -5.0626 9.3348 H 0 0 -3.4841 -2.3894 8.5344 H 0 0 -5.0704 -2.8888 9.1207 H 0 0 -4.1585 -3.0186 11.4632 H 0 0 -2.5688 -2.4892 10.8618 H 0 0 -4.2493 -1.0354 12.8143 H 0 0 -2.6688 -0.5076 12.1523 H 0 0 -5.3000 0.9948 11.6852 H 0 0 -4.1406 1.4018 12.9898 H 0 0 -4.9368 3.0671 10.6289 H 0 0 -3.7912 3.5423 11.9226 H 0 0 -3.2413 4.8140 9.8934 H 0 0 -1.9527 3.5987 10.1623 H 0 0 -2.6910 4.8247 7.5431 H 0 0 -1.4224 3.6237 7.8460 H 0 0 -2.6255 1.9856 6.3892 H 0 0 -3.8843 3.1926 6.0716 H 0 0 -2.0252 1.9187 4.0948 H 0 0 -3.3067 3.0886 3.7354 H 0 0 -1.6021 4.7019 2.8838 H 0 0 -0.3133 3.5460 3.2628 H 0 0 -1.0270 4.6004 0.5513 H 0 0 0.2803 3.4746 0.9558 H 0 0 -0.8079 1.7141 -0.4558 H 0 0 -2.0966 2.8549 -0.8780 H 0 0 -0.1265 1.5699 -2.7305 H 0 0 -1.4198 2.6899 -3.1951 H 0 0 0.2780 4.3151 -4.0320 H 0 0 1.5799 3.2177 -3.5415 H 0 0 0.9885 4.1377 -6.3222 H 0 0 2.2978 3.0602 -5.8065 H 0 0 1.3367 1.2224 -7.2037 H 0 0 0.0313 2.3025 -7.7269 H 0 0 2.1136 1.0286 -9.4542 H 0 0 0.8069 2.0940 -10.0004 H 0 0 2.4883 3.7473 -10.8202 H 0 0 3.8012 2.7023 -10.2486 H 0 0 3.2794 3.5067 -13.0881 H 0 0 4.6092 2.4814 -12.4619 H 0 0 2.4324 1.4722 -14.3728 H 0 0 4.0409 2.0544 -14.9075 H 0 0 2.9281 -0.7175 -15.1595 H 0 0 4.5278 -0.1401 -15.7226 H 0 0 4.1546 -2.2392 -13.5164 H 0 0 4.4181 -2.6465 -15.2412 H 0 0 6.2187 -3.3103 -12.9918 H 0 0 6.5018 -3.6695 -14.7183 H 0 0 8.5459 -2.2077 -14.6650 H 0 0 8.2660 -1.8707 -12.9646 H 0 0 8.7657 -4.5333 -14.1171 H 0 0 9.8555 -3.6257 -13.3115 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 154 > 9.4359 > 80.67731 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.5819 -9.7031 15.9582 N 0 0 -0.5115 -8.8479 14.8806 C 0 0 -1.7365 -8.9301 13.9981 C 0 0 -1.5957 -7.9941 12.9429 O 0 0 -2.7108 -8.0115 12.0671 C 0 0 -2.5026 -6.9541 11.0044 C 0 0 -3.6022 -6.8436 10.1663 N 0 0 -1.4766 -6.2843 10.9184 O 0 0 0.4383 -8.1020 14.6601 O 0 0 -3.6659 -5.8816 9.0844 C 0 0 -4.1243 -4.5173 9.5766 C 0 0 -4.1664 -3.6258 8.4649 O 0 0 -4.5433 -2.3076 8.8641 C 0 0 -4.5441 -1.4080 7.6389 C 0 0 -3.1993 -1.2695 7.1784 O 0 0 -3.0984 -0.3213 6.1219 C 0 0 -1.6651 -0.3026 5.6186 C 0 0 -1.5404 0.7244 4.6417 O 0 0 -0.2437 0.7454 4.0558 C 0 0 -0.1415 1.9634 3.1540 C 0 0 1.1299 1.9574 2.5135 O 0 0 1.3433 3.1509 1.7589 C 0 0 2.6498 3.0151 0.9936 C 0 0 2.4573 2.0614 -0.0516 O 0 0 3.6101 1.9390 -0.8772 C 0 0 3.2917 0.9779 -2.0097 C 0 0 4.4068 0.9239 -2.8930 O 0 0 4.1361 0.1097 -4.0343 C 0 0 5.3185 0.1962 -4.9862 C 0 0 5.4022 1.5370 -5.4702 O 0 0 6.3389 1.6639 -6.5394 C 0 0 6.4785 3.1387 -6.8831 C 0 0 5.2196 3.6190 -7.3556 O 0 0 5.2873 4.9916 -7.7440 C 0 0 3.8766 5.4798 -8.0330 C 0 0 3.3874 4.8133 -9.1973 O 0 0 2.0519 5.2031 -9.5007 C 0 0 1.5835 4.4396 -10.7275 C 0 0 0.2415 4.8190 -11.0126 O 0 0 -0.2746 4.1312 -12.1469 C 0 0 -1.7089 4.5783 -12.3746 C 0 0 -2.2289 3.8902 -13.5069 O 0 0 -3.5808 4.2602 -13.7757 C 0 0 -4.0743 3.4969 -14.9988 C 0 0 -3.3974 3.9646 -16.2044 N 0 0 0.1718 -9.7512 16.6355 H 0 0 -1.3786 -10.3115 16.1169 H 0 0 -1.8167 -9.9457 13.5952 H 0 0 -2.6228 -8.6931 14.5972 H 0 0 -2.7944 -8.9904 11.5822 H 0 0 -3.6297 -7.7868 12.6203 H 0 0 -4.4093 -7.4411 10.3196 H 0 0 -2.6806 -5.8023 8.6108 H 0 0 -4.3578 -6.2700 8.3293 H 0 0 -5.1209 -4.5917 10.0278 H 0 0 -3.4295 -4.1328 10.3329 H 0 0 -5.5451 -2.3355 9.3057 H 0 0 -3.8245 -1.9370 9.6037 H 0 0 -5.1481 -1.8492 6.8383 H 0 0 -4.9453 -0.4240 7.9052 H 0 0 -3.7778 -0.5867 5.3029 H 0 0 -3.3838 0.6734 6.4847 H 0 0 -0.9756 -0.1132 6.4499 H 0 0 -1.4090 -1.2769 5.1853 H 0 0 0.5290 0.7936 4.8328 H 0 0 -0.0807 -0.1714 3.4771 H 0 0 -0.9381 1.9441 2.4008 H 0 0 -0.2664 2.8762 3.7492 H 0 0 0.5091 3.2971 1.0631 H 0 0 1.4020 4.0000 2.4482 H 0 0 2.9214 3.9823 0.5569 H 0 0 3.4525 2.6669 1.6529 H 0 0 3.8890 2.9172 -1.2873 H 0 0 4.4581 1.5665 -0.2907 H 0 0 3.0783 -0.0209 -1.6109 H 0 0 2.3990 1.3220 -2.5462 H 0 0 3.9864 -0.9262 -3.7119 H 0 0 3.2306 0.4748 -4.5325 H 0 0 6.2517 -0.0480 -4.4671 H 0 0 5.1692 -0.4944 -5.8234 H 0 0 7.3098 1.2598 -6.2327 H 0 0 5.9632 1.1056 -7.4040 H 0 0 6.7623 3.7074 -5.9903 H 0 0 7.2384 3.2708 -7.6608 H 0 0 5.7198 5.5850 -6.9311 H 0 0 5.9161 5.0745 -8.6372 H 0 0 3.2189 5.2534 -7.1860 H 0 0 3.8867 6.5602 -8.2129 H 0 0 1.3921 4.9851 -8.6521 H 0 0 2.0073 6.2823 -9.6903 H 0 0 2.2314 4.6673 -11.5825 H 0 0 1.6404 3.3604 -10.5413 H 0 0 0.3333 4.3529 -13.0323 H 0 0 -0.2421 3.0478 -11.9804 H 0 0 -2.3149 4.3590 -11.4874 H 0 0 -1.7410 5.6615 -12.5429 H 0 0 -4.2011 3.9950 -12.9115 H 0 0 -3.6502 5.3429 -13.9367 H 0 0 -3.8851 2.4247 -14.8784 H 0 0 -5.1520 3.6474 -15.1179 H 0 0 -2.3922 3.8259 -16.1068 H 0 0 -3.6898 3.3961 -16.9978 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 155 > 9.50241 > 80.74382 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -2.1597 -12.9064 19.4536 N 0 0 -1.5698 -11.9681 18.6354 C 0 0 -2.5041 -10.8280 18.2989 C 0 0 -1.8189 -9.9123 17.4610 O 0 0 -2.6361 -8.8097 17.1055 C 0 0 -1.8381 -7.8786 16.2174 C 0 0 -2.5805 -6.7699 15.8392 N 0 0 -0.6768 -8.1015 15.8857 O 0 0 -0.4156 -12.0467 18.2246 O 0 0 -2.0505 -5.7247 14.9870 C 0 0 -2.2208 -6.0589 13.5128 C 0 0 -1.7043 -4.9739 12.7459 O 0 0 -1.8424 -5.2008 11.3472 C 0 0 -1.2731 -4.0047 10.6028 C 0 0 -1.4251 -4.2187 9.2034 O 0 0 -0.9133 -3.1271 8.4460 C 0 0 -1.1289 -3.4091 6.9683 C 0 0 -0.6220 -2.3110 6.2172 O 0 0 -0.8091 -2.4935 4.8177 C 0 0 -0.2465 -1.2834 4.0907 C 0 0 -0.4467 -1.4523 2.6912 O 0 0 0.0594 -0.3466 1.9505 C 0 0 -0.2053 -0.5821 0.4727 C 0 0 0.3003 0.5272 -0.2628 O 0 0 0.0734 0.3839 -1.6609 C 0 0 0.6408 1.6007 -2.3727 C 0 0 0.4073 1.4665 -3.7708 O 0 0 0.9209 2.5770 -4.4990 C 0 0 0.6295 2.3732 -5.9764 C 0 0 1.1496 3.4833 -6.7003 O 0 0 0.9091 3.3640 -8.0984 C 0 0 1.5009 4.5757 -8.7991 C 0 0 1.2625 4.4595 -10.1979 O 0 0 1.8046 5.5616 -10.9182 C 0 0 1.5113 5.3718 -12.3972 C 0 0 2.0621 6.4698 -13.1168 O 0 0 1.8237 6.3580 -14.5158 C 0 0 2.4491 7.5542 -15.2133 C 0 0 2.2127 7.4437 -16.6127 O 0 0 2.7821 8.5327 -17.3313 C 0 0 2.4882 8.3479 -18.8104 C 0 0 3.0612 9.4350 -19.5289 O 0 0 2.8221 9.3274 -20.9317 C 0 0 3.4595 10.5170 -21.6392 C 0 0 2.7475 11.7495 -21.3154 N 0 0 -1.6472 -13.7268 19.7596 H 0 0 -3.1168 -12.8174 19.7796 H 0 0 -3.3823 -11.2294 17.7810 H 0 0 -2.8104 -10.3338 19.2276 H 0 0 -3.5177 -9.1560 16.5547 H 0 0 -2.9457 -8.2646 18.0041 H 0 0 -3.5409 -6.6806 16.1580 H 0 0 -2.5765 -4.7955 15.2316 H 0 0 -0.9913 -5.5666 15.2201 H 0 0 -1.6786 -6.9785 13.2630 H 0 0 -3.2819 -6.2063 13.2786 H 0 0 -1.3075 -6.1129 11.0567 H 0 0 -2.8995 -5.3349 11.0883 H 0 0 -1.7998 -3.0914 10.9047 H 0 0 -0.2129 -3.8780 10.8529 H 0 0 -1.4250 -2.1987 8.7271 H 0 0 0.1560 -2.9946 8.6502 H 0 0 -0.6121 -4.3330 6.6826 H 0 0 -2.1978 -3.5459 6.7653 H 0 0 -0.2978 -3.4038 4.4828 H 0 0 -1.8760 -2.6050 4.5901 H 0 0 -0.7494 -0.3723 4.4368 H 0 0 0.8229 -1.1790 4.3098 H 0 0 -0.4286 0.5808 2.2739 H 0 0 1.1364 -0.2365 2.1254 H 0 0 0.2846 -1.5071 0.1461 H 0 0 -1.2823 -0.6930 0.2983 H 0 0 0.5579 -0.5274 -2.0317 H 0 0 -1.0010 0.2986 -1.8629 H 0 0 0.1615 2.5121 -1.9956 H 0 0 1.7165 1.6819 -2.1751 H 0 0 0.4541 3.5062 -4.1507 H 0 0 2.0023 2.6654 -4.3394 H 0 0 1.0937 1.4431 -6.3255 H 0 0 -0.4520 2.2895 -6.1372 H 0 0 1.3687 2.4463 -8.4847 H 0 0 -0.1686 3.3070 -8.2932 H 0 0 1.0415 5.4934 -8.4126 H 0 0 2.5783 4.6321 -8.6022 H 0 0 1.3595 6.4998 -10.5657 H 0 0 2.8874 5.6229 -10.7562 H 0 0 1.9512 4.4307 -12.7485 H 0 0 0.4284 5.3173 -12.5606 H 0 0 2.2607 5.4290 -14.9014 H 0 0 0.7457 6.3291 -14.7144 H 0 0 2.0120 8.4833 -14.8283 H 0 0 3.5269 7.5829 -15.0127 H 0 0 2.3575 9.4810 -16.9806 H 0 0 3.8657 8.5694 -17.1664 H 0 0 2.9103 7.3984 -19.1609 H 0 0 1.4046 8.3145 -18.9755 H 0 0 3.2787 8.4018 -21.3010 H 0 0 1.7437 9.2876 -21.1275 H 0 0 4.5068 10.6217 -21.3361 H 0 0 3.4257 10.3637 -22.7224 H 0 0 2.7794 11.9077 -20.3090 H 0 0 3.2272 12.5394 -21.7451 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 156 > 9.5111 > 80.75251 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.7578 -8.2039 7.2043 N 0 0 0.2582 -6.9203 7.2393 C 0 0 -0.1567 -6.5013 8.6317 C 0 0 -0.6574 -5.1765 8.5747 O 0 0 -1.0661 -4.7113 9.8517 C 0 0 -1.5825 -3.3111 9.6306 C 0 0 -0.5812 -2.3563 9.6888 N 0 0 -2.7693 -3.0877 9.4033 O 0 0 0.1605 -6.1968 6.2524 O 0 0 -0.8304 -0.9450 9.4752 C 0 0 -0.7968 -0.5890 7.9968 C 0 0 -1.0074 0.8149 7.8660 O 0 0 -0.9854 1.2245 6.5029 C 0 0 -1.2023 2.7267 6.4388 C 0 0 -1.1750 3.1303 5.0742 O 0 0 -1.3452 4.5412 4.9330 C 0 0 -1.2998 4.8804 3.4515 C 0 0 -2.4872 4.3779 2.8368 O 0 0 -2.4762 4.5788 1.4229 C 0 0 -3.7872 4.0628 0.8512 C 0 0 -3.8232 2.6437 1.0065 O 0 0 -5.0120 2.0810 0.4503 C 0 0 -5.0102 0.5843 0.7176 C 0 0 -3.9676 -0.0158 -0.0524 O 0 0 -3.9316 -1.4327 0.1241 C 0 0 -2.7805 -1.9943 -0.6951 C 0 0 -3.0924 -1.8456 -2.0809 O 0 0 -2.0716 -2.3906 -2.9102 C 0 0 -2.4412 -2.1510 -4.3640 C 0 0 -1.4293 -2.7188 -5.1884 O 0 0 -1.6769 -2.4811 -6.5744 C 0 0 -0.5671 -3.1390 -7.3789 C 0 0 0.6527 -2.4454 -7.1146 O 0 0 1.7499 -3.0062 -7.8366 C 0 0 3.0092 -2.2416 -7.4608 C 0 0 2.9149 -0.9217 -7.9977 O 0 0 4.0367 -0.1242 -7.6349 C 0 0 3.8708 1.2573 -8.2446 C 0 0 4.9758 2.0635 -7.8511 O 0 0 4.8928 3.3807 -8.3966 C 0 0 6.0785 4.1851 -7.8878 C 0 0 5.8989 4.4128 -6.4893 O 0 0 6.9837 5.1504 -5.9277 C 0 0 6.7230 5.3673 -4.4418 C 0 0 6.8007 4.1054 -3.7119 N 0 0 1.0752 -8.6164 6.3335 H 0 0 0.8287 -8.7816 8.0359 H 0 0 -0.9347 -7.1836 8.9916 H 0 0 0.7168 -6.5469 9.2916 H 0 0 -1.8743 -5.3328 10.2520 H 0 0 -0.2248 -4.7093 10.5531 H 0 0 0.3767 -2.6464 9.8620 H 0 0 -1.8007 -0.6762 9.9081 H 0 0 -0.0655 -0.3834 10.0224 H 0 0 0.1746 -0.8587 7.5652 H 0 0 -1.5801 -1.1321 7.4549 H 0 0 -0.0225 0.9661 6.0458 H 0 0 -1.7722 0.7079 5.9401 H 0 0 -2.1669 2.9870 6.8906 H 0 0 -0.4167 3.2430 7.0033 H 0 0 -2.3091 4.8330 5.3647 H 0 0 -0.5329 5.0565 5.4566 H 0 0 -1.2611 5.9667 3.3180 H 0 0 -0.4239 4.4181 2.9823 H 0 0 -2.3725 5.6477 1.2076 H 0 0 -1.6314 4.0308 0.9910 H 0 0 -4.6357 4.5024 1.3874 H 0 0 -3.8520 4.3146 -0.2129 H 0 0 -5.8875 2.5393 0.9230 H 0 0 -5.0289 2.2769 -0.6277 H 0 0 -4.8288 0.3874 1.7802 H 0 0 -5.9734 0.1549 0.4214 H 0 0 -3.7776 -1.6622 1.1840 H 0 0 -4.8830 -1.8597 -0.2124 H 0 0 -1.8552 -1.4497 -0.4761 H 0 0 -2.6472 -3.0570 -0.4653 H 0 0 -1.1078 -1.9168 -2.6878 H 0 0 -1.9675 -3.4657 -2.7211 H 0 0 -3.4110 -2.6111 -4.5877 H 0 0 -2.5285 -1.0745 -4.5544 H 0 0 -2.6443 -2.9140 -6.8509 H 0 0 -1.6895 -1.4004 -6.7557 H 0 0 -0.4545 -4.1884 -7.0842 H 0 0 -0.7953 -3.0775 -8.4484 H 0 0 1.8624 -4.0612 -7.5646 H 0 0 1.5537 -2.9190 -8.9110 H 0 0 3.1061 -2.1827 -6.3707 H 0 0 3.8883 -2.7397 -7.8837 H 0 0 4.1065 -0.0454 -6.5433 H 0 0 4.9631 -0.5855 -7.9974 H 0 0 3.8259 1.1823 -9.3376 H 0 0 2.9325 1.7087 -7.9004 H 0 0 4.9247 3.3199 -9.4898 H 0 0 3.9526 3.8453 -8.0787 H 0 0 7.0114 3.6325 -8.0463 H 0 0 6.1255 5.1483 -8.4070 H 0 0 7.9262 4.6127 -6.0864 H 0 0 7.0490 6.1239 -6.4272 H 0 0 7.4624 6.0640 -4.0337 H 0 0 5.7259 5.7948 -4.2932 H 0 0 7.7337 3.7076 -3.8131 H 0 0 6.6712 4.2824 -2.7166 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 157 > 9.63347 > 80.87488 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.5608 -7.1328 10.7358 N 0 0 1.5839 -6.3957 10.1029 C 0 0 0.2654 -6.4305 10.8424 C 0 0 -0.6775 -5.6609 10.1161 O 0 0 -1.9487 -5.6475 10.7485 C 0 0 -2.8268 -4.8039 9.8586 C 0 0 -3.4240 -5.5388 8.8478 N 0 0 -2.9460 -3.5930 10.0303 O 0 0 1.7615 -5.7793 9.0562 O 0 0 -4.2493 -4.9404 7.8106 C 0 0 -3.4126 -4.5823 6.5894 C 0 0 -2.6017 -3.4504 6.9016 O 0 0 -1.6556 -3.1712 5.8700 C 0 0 -0.8757 -1.9265 6.2622 C 0 0 -1.7305 -0.7921 6.1110 O 0 0 -1.0779 0.4172 6.5005 C 0 0 -1.9797 1.5892 6.1455 C 0 0 -2.0427 1.6824 4.7223 O 0 0 -2.7851 2.8170 4.2900 C 0 0 -2.8332 2.7998 2.7719 C 0 0 -3.4991 3.9701 2.3081 O 0 0 -3.5935 3.9802 0.8877 C 0 0 -4.1864 5.3021 0.4305 C 0 0 -4.2434 5.2869 -0.9908 O 0 0 -4.6702 6.5366 -1.5330 C 0 0 -4.6315 6.4208 -3.0493 C 0 0 -3.2682 6.2600 -3.4416 O 0 0 -3.1330 5.9979 -4.8334 C 0 0 -1.6668 5.7217 -5.1191 C 0 0 -1.5159 5.3588 -6.4874 O 0 0 -0.1736 4.9835 -6.7781 C 0 0 -0.0834 4.5342 -8.2262 C 0 0 1.2410 4.0717 -8.4645 O 0 0 1.4067 3.5712 -9.7911 C 0 0 2.8077 2.9903 -9.9024 C 0 0 2.8731 1.8321 -9.0693 O 0 0 4.1695 1.2463 -9.0686 C 0 0 4.1582 0.0590 -8.1208 C 0 0 5.4567 -0.5229 -8.0960 O 0 0 5.5205 -1.6259 -7.1984 C 0 0 6.9316 -2.1875 -7.2128 C 0 0 6.9952 -3.2784 -6.3009 O 0 0 8.2986 -3.8572 -6.2560 C 0 0 8.2994 -5.0088 -5.2576 C 0 0 7.4972 -6.1235 -5.7523 N 0 0 3.4969 -7.1982 10.3493 H 0 0 2.3878 -7.6341 11.6010 H 0 0 -0.0732 -7.4698 10.9176 H 0 0 0.4071 -6.0082 11.8432 H 0 0 -2.3485 -6.6628 10.8432 H 0 0 -1.8858 -5.1832 11.7384 H 0 0 -3.2521 -6.5382 8.7911 H 0 0 -5.0086 -5.6819 7.5445 H 0 0 -4.7418 -4.0518 8.2191 H 0 0 -2.7820 -5.4295 6.2943 H 0 0 -4.0720 -4.3192 5.7552 H 0 0 -0.9713 -4.0212 5.7754 H 0 0 -2.1852 -3.0135 4.9237 H 0 0 -0.5420 -1.9929 7.3040 H 0 0 -0.0095 -1.8104 5.6020 H 0 0 -0.8989 0.3938 7.5806 H 0 0 -0.1228 0.5038 5.9699 H 0 0 -2.9905 1.4320 6.5375 H 0 0 -1.5621 2.5153 6.5551 H 0 0 -3.8019 2.7876 4.6993 H 0 0 -2.3056 3.7377 4.6427 H 0 0 -1.8140 2.7645 2.3678 H 0 0 -3.3597 1.9018 2.4262 H 0 0 -2.6009 3.8483 0.4395 H 0 0 -4.2235 3.1486 0.5497 H 0 0 -5.1912 5.4366 0.8471 H 0 0 -3.5612 6.1320 0.7811 H 0 0 -5.6888 6.7522 -1.1944 H 0 0 -3.9908 7.3274 -1.1956 H 0 0 -5.2093 5.5481 -3.3743 H 0 0 -5.0366 7.3266 -3.5121 H 0 0 -3.7376 5.1288 -5.1191 H 0 0 -3.4818 6.8581 -5.4164 H 0 0 -1.0651 6.6114 -4.8980 H 0 0 -1.3126 4.9107 -4.4707 H 0 0 0.5006 5.8305 -6.6038 H 0 0 0.1413 4.1656 -6.1182 H 0 0 -0.8060 3.7311 -8.4142 H 0 0 -0.3216 5.3667 -8.8985 H 0 0 0.6588 2.7935 -9.9830 H 0 0 1.2792 4.3921 -10.5044 H 0 0 3.0154 2.7035 -10.9387 H 0 0 3.5505 3.7213 -9.5636 H 0 0 4.4379 0.9207 -10.0805 H 0 0 4.9177 1.9782 -8.7413 H 0 0 3.8718 0.3882 -7.1145 H 0 0 3.4194 -0.6801 -8.4535 H 0 0 5.2569 -1.3037 -6.1837 H 0 0 4.8053 -2.4008 -7.4997 H 0 0 7.1915 -2.5233 -8.2238 H 0 0 7.6480 -1.4093 -6.9230 H 0 0 8.5916 -4.2027 -7.2548 H 0 0 9.0153 -3.0959 -5.9265 H 0 0 9.3252 -5.3520 -5.0884 H 0 0 7.8836 -4.6777 -4.3002 H 0 0 7.8902 -6.4676 -6.6276 H 0 0 7.5509 -6.8973 -5.0913 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 158 > 9.79964 > 81.04105 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 3.9221 -8.1614 10.4327 N 0 0 3.1516 -7.0599 10.7344 C 0 0 1.6991 -7.2539 10.3624 C 0 0 0.9831 -6.0766 10.6953 O 0 0 -0.3914 -6.1869 10.3614 C 0 0 -1.0306 -4.8772 10.7520 C 0 0 -0.8119 -3.8783 9.8176 N 0 0 -1.6661 -4.7519 11.7960 O 0 0 3.5926 -6.0355 11.2471 O 0 0 -1.3340 -2.5353 9.9690 C 0 0 -2.7526 -2.4208 9.4325 C 0 0 -3.1887 -1.0738 9.5998 O 0 0 -4.5201 -0.8860 9.1181 C 0 0 -4.9169 0.5635 9.3490 C 0 0 -4.1554 1.3890 8.4665 O 0 0 -4.4776 2.7710 8.6283 C 0 0 -3.6412 3.5809 7.6504 C 0 0 -4.0968 3.3019 6.3259 O 0 0 -3.3870 4.0612 5.3533 C 0 0 -3.9059 3.6931 3.9738 C 0 0 -3.2176 4.4754 3.0042 O 0 0 -3.6332 4.1609 1.6796 C 0 0 -2.8884 5.0625 0.7099 C 0 0 -3.2906 4.7393 -0.6169 O 0 0 -2.6620 5.5862 -1.5801 C 0 0 -3.1232 5.1662 -2.9667 C 0 0 -2.5321 3.9034 -3.2769 O 0 0 -2.9240 3.4402 -4.5700 C 0 0 -2.2114 2.1262 -4.8487 C 0 0 -0.8190 2.3960 -5.0172 O 0 0 -0.0828 1.2141 -5.3130 C 0 0 1.3860 1.5781 -5.4512 C 0 0 2.1240 0.3979 -5.7498 O 0 0 3.5246 0.6607 -5.8486 C 0 0 4.2374 -0.6441 -6.1664 C 0 0 3.9301 -1.0129 -7.5119 O 0 0 4.5275 -2.2610 -7.8662 C 0 0 4.2189 -2.5479 -9.3272 C 0 0 4.9608 -1.6309 -10.1327 O 0 0 4.7516 -1.8585 -11.5224 C 0 0 5.5827 -0.8590 -12.3090 C 0 0 5.3903 -1.0969 -13.6993 O 0 0 6.1517 -0.1943 -14.5008 C 0 0 5.9145 -0.5088 -15.9732 C 0 0 4.5499 -0.1676 -16.3637 N 0 0 4.9175 -8.1705 10.6286 H 0 0 3.5323 -8.9969 10.0082 H 0 0 1.6312 -7.4452 9.2856 H 0 0 1.3003 -8.1084 10.9204 H 0 0 -0.5191 -6.3656 9.2880 H 0 0 -0.8619 -6.9992 10.9256 H 0 0 -0.2686 -4.0846 8.9845 H 0 0 -1.3043 -2.2500 11.0268 H 0 0 -0.6655 -1.8535 9.4322 H 0 0 -2.7780 -2.6886 8.3695 H 0 0 -3.4229 -3.0962 9.9771 H 0 0 -4.5527 -1.1259 8.0494 H 0 0 -5.1994 -1.5474 9.6667 H 0 0 -5.9831 0.6940 9.1346 H 0 0 -4.7091 0.8561 10.3844 H 0 0 -5.5451 2.9177 8.4285 H 0 0 -4.2482 3.0770 9.6547 H 0 0 -3.7616 4.6497 7.8578 H 0 0 -2.5838 3.3049 7.7309 H 0 0 -3.5297 5.1333 5.5342 H 0 0 -2.3127 3.8507 5.4173 H 0 0 -3.7431 2.6250 3.7855 H 0 0 -4.9843 3.8832 3.9151 H 0 0 -3.4181 3.1091 1.4565 H 0 0 -4.7144 4.3117 1.5748 H 0 0 -3.1132 6.1131 0.9299 H 0 0 -1.8066 4.9212 0.8203 H 0 0 -2.9560 6.6243 -1.3908 H 0 0 -1.5741 5.4876 -1.4924 H 0 0 -4.2144 5.0705 -2.9957 H 0 0 -2.7966 5.9067 -3.7048 H 0 0 -4.0082 3.2861 -4.5830 H 0 0 -2.6476 4.1887 -5.3213 H 0 0 -2.3438 1.4333 -4.0103 H 0 0 -2.6069 1.6774 -5.7663 H 0 0 -0.2118 0.4765 -4.5118 H 0 0 -0.4477 0.7649 -6.2444 H 0 0 1.5168 2.3166 -6.2512 H 0 0 1.7482 2.0269 -4.5185 H 0 0 3.6984 1.3964 -6.6419 H 0 0 3.8844 1.0551 -4.8921 H 0 0 5.3201 -0.5077 -6.0719 H 0 0 3.9034 -1.4373 -5.4881 H 0 0 5.6107 -2.2016 -7.7106 H 0 0 4.1061 -3.0508 -7.2351 H 0 0 4.5204 -3.5715 -9.5743 H 0 0 3.1494 -2.4178 -9.5271 H 0 0 5.0467 -2.8809 -11.7872 H 0 0 3.6897 -1.7412 -11.7693 H 0 0 5.2788 0.1635 -12.0545 H 0 0 6.6428 -0.9676 -12.0500 H 0 0 5.8722 0.8408 -14.2700 H 0 0 7.2158 -0.3268 -14.2731 H 0 0 6.6167 0.0606 -16.5908 H 0 0 6.0746 -1.5756 -16.1611 H 0 0 4.3911 0.8290 -16.2206 H 0 0 4.4329 -0.3351 -17.3622 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 159 > 9.88016999999999 > 81.12158 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.7054 -5.8103 11.2308 N 0 0 1.8506 -5.1489 10.3763 C 0 0 0.5067 -5.8322 10.2632 C 0 0 -0.2993 -5.0998 9.3557 O 0 0 -1.5905 -5.6717 9.2197 C 0 0 -2.3455 -4.8084 8.2383 C 0 0 -2.7158 -3.5888 8.7808 N 0 0 -2.5902 -5.1877 7.0957 O 0 0 2.1446 -4.1202 9.7743 O 0 0 -3.4183 -2.5752 8.0198 C 0 0 -4.2670 -1.6885 8.9156 C 0 0 -4.9050 -0.7084 8.1007 O 0 0 -5.7068 0.1844 8.8752 C 0 0 -6.3381 1.2002 7.9364 C 0 0 -5.3048 2.0425 7.4242 O 0 0 -5.8196 3.0296 6.5297 C 0 0 -4.6566 3.8600 6.0104 C 0 0 -3.8653 3.0385 5.1508 O 0 0 -2.7491 3.7510 4.6161 C 0 0 -1.9640 2.8076 3.7189 C 0 0 -2.7466 2.5336 2.5560 O 0 0 -2.0888 1.6246 1.6803 C 0 0 -2.9735 1.3887 0.4681 C 0 0 -2.3227 0.4638 -0.3958 O 0 0 -3.0909 0.2035 -1.5713 C 0 0 -2.3349 -0.8045 -2.4220 C 0 0 -1.1622 -0.1722 -2.9365 O 0 0 -0.3666 -1.0751 -3.6963 C 0 0 0.8569 -0.3338 -4.2070 C 0 0 1.6736 -1.2476 -4.9309 O 0 0 2.8421 -0.6177 -5.4436 C 0 0 3.6760 -1.6561 -6.1743 C 0 0 4.8357 -1.0187 -6.6970 O 0 0 5.6736 -1.9338 -7.4046 C 0 0 6.8487 -1.1569 -7.9769 C 0 0 6.3503 -0.2855 -8.9917 O 0 0 7.3812 0.5227 -9.5596 C 0 0 6.7420 1.4490 -10.5819 C 0 0 5.9134 2.3776 -9.8817 O 0 0 5.1953 3.2313 -10.7722 C 0 0 4.3241 4.1602 -9.9416 C 0 0 3.3171 3.3763 -9.3000 O 0 0 2.4523 4.1766 -8.4953 C 0 0 1.4417 3.2728 -7.7990 C 0 0 0.5080 2.7019 -8.7648 N 0 0 3.6431 -5.4630 11.4022 H 0 0 2.4369 -6.6600 11.7169 H 0 0 0.6554 -6.8533 9.8950 H 0 0 0.0371 -5.8553 11.2530 H 0 0 -1.5200 -6.6905 8.8240 H 0 0 -2.1139 -5.6861 10.1821 H 0 0 -2.3914 -3.3476 9.7129 H 0 0 -2.6669 -1.9777 7.4911 H 0 0 -4.0373 -3.0510 7.2505 H 0 0 -5.0241 -2.2875 9.4355 H 0 0 -3.6383 -1.1941 9.6657 H 0 0 -6.4891 -0.3850 9.3884 H 0 0 -5.0727 0.6899 9.6123 H 0 0 -6.8339 0.6915 7.1020 H 0 0 -7.0652 1.8104 8.4828 H 0 0 -6.3328 2.5317 5.6993 H 0 0 -6.5243 3.6718 7.0687 H 0 0 -5.0362 4.7165 5.4429 H 0 0 -4.0364 4.2123 6.8423 H 0 0 -3.1123 4.6109 4.0422 H 0 0 -2.1134 4.0963 5.4385 H 0 0 -1.0226 3.2787 3.4164 H 0 0 -1.7559 1.8682 4.2437 H 0 0 -1.1220 2.0349 1.3647 H 0 0 -1.8978 0.6753 2.1949 H 0 0 -3.9454 0.9912 0.7840 H 0 0 -3.1523 2.3357 -0.0551 H 0 0 -4.0643 -0.2084 -1.2841 H 0 0 -3.2326 1.1400 -2.1223 H 0 0 -2.0433 -1.6698 -1.8158 H 0 0 -2.9621 -1.1330 -3.2577 H 0 0 -0.0572 -1.9226 -3.0728 H 0 0 -0.9443 -1.4724 -4.5394 H 0 0 0.5496 0.4959 -4.8550 H 0 0 1.4180 0.0886 -3.3648 H 0 0 2.5639 0.1907 -6.1302 H 0 0 3.4258 -0.1770 -4.6265 H 0 0 3.9631 -2.4601 -5.4863 H 0 0 3.0902 -2.1026 -6.9867 H 0 0 6.0335 -2.7027 -6.7128 H 0 0 5.0977 -2.4011 -8.2113 H 0 0 7.3290 -0.5612 -7.1926 H 0 0 7.5766 -1.8464 -8.4173 H 0 0 7.8623 1.1057 -8.7662 H 0 0 8.1202 -0.1225 -10.0463 H 0 0 7.5154 1.9979 -11.1293 H 0 0 6.1288 0.8728 -11.2840 H 0 0 5.9058 3.8149 -11.3672 H 0 0 4.5725 2.6191 -11.4342 H 0 0 4.9265 4.6650 -9.1780 H 0 0 3.8481 4.9040 -10.5894 H 0 0 3.0483 4.6977 -7.7372 H 0 0 1.9469 4.9243 -9.1182 H 0 0 1.9579 2.4578 -7.2805 H 0 0 0.8772 3.8503 -7.0603 H 0 0 1.0225 2.1561 -9.4551 H 0 0 -0.1136 2.0497 -8.2884 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 160 > 9.90317999999999 > 81.14459 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.0529 -0.7930 6.1518 N 0 0 -1.6437 -2.0175 5.9426 C 0 0 -0.6983 -3.1781 6.1227 C 0 0 -0.4699 -3.3338 7.5149 O 0 0 0.3106 -4.4878 7.7826 C 0 0 0.6396 -4.4804 9.2559 C 0 0 -0.3760 -5.0048 10.0380 N 0 0 1.7100 -4.0460 9.6755 O 0 0 -2.8206 -2.1713 5.6273 O 0 0 -0.2621 -5.1505 11.4799 C 0 0 -0.5403 -3.8428 12.2079 C 0 0 -1.9305 -3.5395 12.0946 O 0 0 -2.2686 -2.2709 12.6578 C 0 0 -2.1022 -1.1661 11.6233 C 0 0 -3.0981 -1.3444 10.6148 O 0 0 -2.9835 -0.3711 9.5831 C 0 0 -4.1375 -0.5531 8.6128 C 0 0 -4.0134 0.4115 7.5741 O 0 0 -5.1151 0.3599 6.6671 C 0 0 -4.8806 1.3884 5.5725 C 0 0 -3.8034 0.9367 4.7506 O 0 0 -3.4977 1.8727 3.7233 C 0 0 -2.3745 1.3123 2.8678 C 0 0 -2.0490 2.2704 1.8669 O 0 0 -1.0279 1.8007 0.9943 C 0 0 -0.6932 2.9048 0.0064 C 0 0 0.3054 2.4314 -0.8901 O 0 0 0.6995 3.4413 -1.8196 C 0 0 1.6937 2.8370 -2.7974 C 0 0 1.0004 1.8847 -3.6038 O 0 0 1.8387 1.3311 -4.6110 C 0 0 1.0293 0.3234 -5.4086 C 0 0 1.8325 -0.1660 -6.4759 O 0 0 1.1389 -1.1410 -7.2556 C 0 0 2.0080 -1.5037 -8.4487 C 0 0 2.0600 -0.3726 -9.3188 O 0 0 2.8611 -0.6223 -10.4675 C 0 0 2.8595 0.6239 -11.3362 C 0 0 3.6577 0.3796 -12.4888 O 0 0 3.6913 1.5086 -13.3550 C 0 0 4.5576 1.1752 -14.5573 C 0 0 4.5860 2.3036 -15.4240 O 0 0 5.3878 2.0643 -16.5799 C 0 0 5.3718 3.3058 -17.4638 C 0 0 6.0859 4.4067 -16.8243 N 0 0 -1.5862 0.0654 6.0583 H 0 0 -0.0770 -0.6990 6.4144 H 0 0 -1.1601 -4.0788 5.7035 H 0 0 0.2433 -2.9748 5.6007 H 0 0 -0.2463 -5.3942 7.5208 H 0 0 1.2474 -4.4647 7.2146 H 0 0 -1.2393 -5.3088 9.5971 H 0 0 -0.9792 -5.9225 11.7773 H 0 0 0.7511 -5.4970 11.7092 H 0 0 -0.2959 -3.9619 13.2693 H 0 0 0.0665 -3.0302 11.7952 H 0 0 -3.3182 -2.3335 12.9639 H 0 0 -1.6652 -2.0733 13.5511 H 0 0 -2.2478 -0.1909 12.1005 H 0 0 -1.1112 -1.2008 11.1599 H 0 0 -3.0108 0.6400 10.0070 H 0 0 -2.0267 -0.4896 9.0616 H 0 0 -4.1217 -1.5652 8.1919 H 0 0 -5.0906 -0.4251 9.1398 H 0 0 -5.1874 -0.6461 6.2392 H 0 0 -6.0368 0.5982 7.2087 H 0 0 -5.7819 1.4905 4.9586 H 0 0 -4.6189 2.3583 6.0104 H 0 0 -4.3828 2.0577 3.1027 H 0 0 -3.1922 2.8291 4.1642 H 0 0 -1.4956 1.1036 3.4893 H 0 0 -2.6902 0.3695 2.4051 H 0 0 -0.1330 1.5272 1.5661 H 0 0 -1.3711 0.9068 0.4600 H 0 0 -1.5921 3.1951 -0.5507 H 0 0 -0.3322 3.7900 0.5437 H 0 0 -0.1845 3.8052 -2.3560 H 0 0 1.1670 4.2683 -1.2748 H 0 0 2.1093 3.6238 -3.4361 H 0 0 2.5027 2.3290 -2.2609 H 0 0 2.2083 2.1243 -5.2720 H 0 0 2.7077 0.8403 -4.1566 H 0 0 0.7138 -0.5025 -4.7599 H 0 0 0.1259 0.8008 -5.8067 H 0 0 0.9565 -2.0275 -6.6389 H 0 0 0.1841 -0.7240 -7.5957 H 0 0 3.0233 -1.7544 -8.1216 H 0 0 1.5700 -2.3528 -8.9843 H 0 0 3.8864 -0.8699 -10.1678 H 0 0 2.4609 -1.4735 -11.0309 H 0 0 1.8331 0.8725 -11.6321 H 0 0 3.2602 1.4748 -10.7721 H 0 0 2.6766 1.7638 -13.6835 H 0 0 4.1012 2.3783 -12.8275 H 0 0 5.5734 0.9239 -14.2291 H 0 0 4.1500 0.3037 -15.0836 H 0 0 6.4115 1.8078 -16.2817 H 0 0 4.9654 1.2209 -17.1382 H 0 0 5.8453 3.0826 -18.4254 H 0 0 4.3400 3.6213 -17.6508 H 0 0 7.0586 4.1422 -16.6726 H 0 0 6.1029 5.2083 -17.4535 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 161 > 9.93777 > 81.17918 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.2144 -10.4817 21.9325 N 0 0 -2.6133 -10.5110 20.6931 C 0 0 -3.0018 -9.3275 19.8358 C 0 0 -2.3423 -9.4365 18.5854 O 0 0 -2.6608 -8.3554 17.7248 C 0 0 -1.9227 -8.5407 16.4158 C 0 0 -2.1909 -7.5130 15.5238 N 0 0 -1.1811 -9.4942 16.1931 O 0 0 -1.8482 -11.3972 20.3241 O 0 0 -1.5987 -7.4713 14.2024 C 0 0 -2.0429 -6.2513 13.4129 C 0 0 -1.4150 -6.2930 12.1338 O 0 0 -1.7806 -5.1786 11.3267 C 0 0 -1.0730 -5.2968 9.9871 C 0 0 -1.4349 -4.1847 9.1749 O 0 0 -0.8020 -4.2366 7.9005 C 0 0 -1.2304 -3.0255 7.0887 C 0 0 -0.5944 -3.0833 5.8164 O 0 0 -0.9487 -1.9762 4.9944 C 0 0 -0.2316 -2.1129 3.6616 C 0 0 -0.5816 -1.0085 2.8339 O 0 0 0.0608 -1.0783 1.5650 C 0 0 -0.3553 0.1256 0.7363 C 0 0 0.2897 0.0506 -0.5307 O 0 0 -0.0538 1.1507 -1.3665 C 0 0 0.6713 0.9981 -2.6932 C 0 0 0.3304 2.0965 -3.5324 O 0 0 0.9795 2.0145 -4.7969 C 0 0 0.5709 3.2138 -5.6360 C 0 0 1.2213 3.1298 -6.8998 O 0 0 0.8830 4.2263 -7.7425 C 0 0 1.6123 4.0675 -9.0662 C 0 0 1.2746 5.1638 -9.9095 O 0 0 1.9258 5.0789 -11.1727 C 0 0 1.5185 6.2775 -12.0134 C 0 0 2.1695 6.1933 -13.2768 O 0 0 1.8319 7.2905 -14.1190 C 0 0 2.5605 7.1320 -15.4431 C 0 0 2.2231 8.2289 -16.2857 O 0 0 2.8741 8.1439 -17.5489 C 0 0 2.4672 9.3424 -18.3897 C 0 0 3.1176 9.2558 -19.6533 O 0 0 2.7783 10.3539 -20.4999 C 0 0 3.5143 10.1794 -21.8216 C 0 0 3.2124 11.2769 -22.7288 N 0 0 -3.0434 -11.2151 22.6123 H 0 0 -3.8439 -9.7363 22.2128 H 0 0 -4.0879 -9.3346 19.6916 H 0 0 -2.6974 -8.4057 20.3440 H 0 0 -3.7380 -8.3373 17.5252 H 0 0 -2.3474 -7.4081 18.1777 H 0 0 -2.8205 -6.7648 15.8000 H 0 0 -0.5079 -7.4849 14.3117 H 0 0 -1.8681 -8.3931 13.6735 H 0 0 -3.1326 -6.2543 13.2909 H 0 0 -1.7533 -5.3333 13.9380 H 0 0 -2.8667 -5.1599 11.1768 H 0 0 -1.4939 -4.2428 11.8211 H 0 0 0.0130 -5.3168 10.1383 H 0 0 -1.3595 -6.2337 9.4942 H 0 0 0.2881 -4.2402 8.0199 H 0 0 -1.0841 -5.1574 7.3758 H 0 0 -2.3203 -3.0216 6.9673 H 0 0 -0.9477 -2.1041 7.6117 H 0 0 -2.0336 -1.9540 4.8362 H 0 0 -0.6611 -1.0363 5.4806 H 0 0 0.8532 -2.1364 3.8213 H 0 0 -0.5188 -3.0540 3.1772 H 0 0 1.1500 -1.0860 1.6928 H 0 0 -0.2220 -2.0036 1.0487 H 0 0 -1.4442 0.1335 0.6068 H 0 0 -0.0718 1.0514 1.2510 H 0 0 -1.1375 1.1762 -1.5322 H 0 0 0.2346 2.0942 -0.8879 H 0 0 1.7549 0.9718 -2.5266 H 0 0 0.3831 0.0539 -3.1708 H 0 0 2.0679 2.0046 -4.6632 H 0 0 0.6964 1.0863 -5.3077 H 0 0 -0.5174 3.2237 -5.7705 H 0 0 0.8542 4.1422 -5.1257 H 0 0 -0.2000 4.2528 -7.9121 H 0 0 1.1710 5.1716 -7.2671 H 0 0 2.6954 4.0408 -8.8963 H 0 0 1.3244 3.1221 -9.5414 H 0 0 3.0140 5.0687 -11.0373 H 0 0 1.6429 4.1501 -11.6825 H 0 0 0.4303 6.2876 -12.1486 H 0 0 1.8013 7.2061 -11.5033 H 0 0 0.7488 7.3180 -14.2884 H 0 0 2.1208 8.2354 -13.6433 H 0 0 3.6436 7.1045 -15.2736 H 0 0 2.2718 6.1870 -15.9187 H 0 0 3.9623 8.1335 -17.4136 H 0 0 2.5909 7.2152 -18.0586 H 0 0 1.3790 9.3536 -18.5242 H 0 0 2.7516 10.2712 -17.8808 H 0 0 1.6940 10.3656 -20.6633 H 0 0 3.0764 11.2920 -20.0166 H 0 0 4.5943 10.1338 -21.6424 H 0 0 3.2354 9.2241 -22.2812 H 0 0 3.6698 11.1114 -23.6243 H 0 0 2.2114 11.3000 -22.9193 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 162 > 9.95036999999999 > 81.19178 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 0.8739 -10.1929 13.0251 N 0 0 0.2704 -9.1935 13.7568 C 0 0 -1.2377 -9.3009 13.7447 C 0 0 -1.7756 -8.2259 14.4964 O 0 0 -3.1939 -8.2545 14.5129 C 0 0 -3.6444 -7.0403 15.2884 C 0 0 -3.5010 -5.8682 14.5650 N 0 0 -4.0907 -7.1289 16.4294 O 0 0 0.8858 -8.3137 14.3520 O 0 0 -3.8508 -4.5602 15.0944 C 0 0 -4.4173 -3.6643 14.0034 C 0 0 -3.3686 -3.3391 13.0917 O 0 0 -3.8430 -2.5789 11.9863 C 0 0 -2.6645 -2.2466 11.0872 C 0 0 -3.1414 -1.5394 9.9479 O 0 0 -2.0794 -1.1716 9.0743 C 0 0 -2.6674 -0.4986 7.8457 C 0 0 -1.6020 -0.1215 6.9805 O 0 0 -2.0809 0.4469 5.7662 C 0 0 -0.8878 0.8532 4.9174 C 0 0 -1.3589 1.3688 3.6768 O 0 0 -0.2857 1.7885 2.8407 C 0 0 -0.8512 2.2410 1.5050 C 0 0 0.2261 2.6574 0.6728 O 0 0 -0.2186 3.0154 -0.6312 C 0 0 0.9834 3.4569 -1.4492 C 0 0 0.5556 3.7519 -2.7747 O 0 0 1.6373 4.1880 -3.5909 C 0 0 1.1314 4.3923 -5.0088 C 0 0 2.2183 4.8247 -5.8198 O 0 0 1.8439 4.9486 -7.1872 C 0 0 3.0519 5.4193 -7.9792 C 0 0 2.7030 5.4723 -9.3580 O 0 0 3.7968 5.9131 -10.1635 C 0 0 3.3793 5.8373 -11.6234 C 0 0 3.2407 4.4601 -11.9753 O 0 0 2.8929 4.2937 -13.3449 C 0 0 2.7385 2.8089 -13.6267 C 0 0 2.4298 2.6347 -15.0049 O 0 0 2.2481 1.2574 -15.3362 C 0 0 1.9818 1.1537 -16.8293 C 0 0 3.1856 1.4831 -17.5240 O 0 0 3.0185 1.4091 -18.9395 C 0 0 4.3475 1.7647 -19.5918 C 0 0 4.2455 1.6956 -21.0418 N 0 0 1.8841 -10.2431 12.9456 H 0 0 0.3415 -10.9100 12.5429 H 0 0 -1.5884 -9.2492 12.7078 H 0 0 -1.5303 -10.2576 14.1917 H 0 0 -3.5976 -8.2160 13.4949 H 0 0 -3.5532 -9.1587 15.0155 H 0 0 -3.0459 -5.9041 13.6573 H 0 0 -4.5781 -4.6816 15.9033 H 0 0 -2.9307 -4.1355 15.5093 H 0 0 -5.2316 -4.1713 13.4725 H 0 0 -4.7989 -2.7387 14.4481 H 0 0 -4.5912 -3.1534 11.4272 H 0 0 -4.3210 -1.6558 12.3353 H 0 0 -1.9362 -1.6369 11.6354 H 0 0 -2.1606 -3.1688 10.7737 H 0 0 -1.3916 -0.4879 9.5861 H 0 0 -1.5083 -2.0587 8.7746 H 0 0 -3.3488 -1.1886 7.3334 H 0 0 -3.2444 0.3863 8.1394 H 0 0 -2.6954 -0.2831 5.2258 H 0 0 -2.7069 1.3224 5.9767 H 0 0 -0.2957 1.6118 5.4433 H 0 0 -0.2405 -0.0147 4.7426 H 0 0 0.2618 2.6108 3.3166 H 0 0 0.4199 0.9634 2.6844 H 0 0 -1.3995 1.4159 1.0346 H 0 0 -1.5540 3.0695 1.6528 H 0 0 -0.7049 2.1583 -1.1122 H 0 0 -0.9522 3.8283 -0.5728 H 0 0 1.4422 4.3422 -0.9926 H 0 0 1.7370 2.6603 -1.4658 H 0 0 2.0495 5.1254 -3.1986 H 0 0 2.4414 3.4420 -3.5878 H 0 0 0.7172 3.4529 -5.3947 H 0 0 0.3313 5.1420 -5.0214 H 0 0 1.4968 3.9822 -7.5721 H 0 0 1.0218 5.6666 -7.2929 H 0 0 3.3679 6.4093 -7.6290 H 0 0 3.8896 4.7276 -7.8288 H 0 0 4.0451 6.9459 -9.8975 H 0 0 4.6635 5.2665 -9.9845 H 0 0 2.4198 6.3442 -11.7757 H 0 0 4.1470 6.2987 -12.2539 H 0 0 1.9547 4.8166 -13.5654 H 0 0 3.6733 4.7194 -13.9869 H 0 0 3.6678 2.2820 -13.3787 H 0 0 1.9398 2.3906 -13.0025 H 0 0 3.1530 0.6990 -15.0710 H 0 0 1.3930 0.8633 -14.7768 H 0 0 1.6866 0.1301 -17.0838 H 0 0 1.1919 1.8525 -17.1266 H 0 0 2.7151 0.3928 -19.2180 H 0 0 2.2373 2.1130 -19.2507 H 0 0 4.6577 2.7699 -19.2839 H 0 0 5.1279 1.0790 -19.2431 H 0 0 3.5446 2.3588 -21.3699 H 0 0 5.1296 1.9856 -21.4579 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 163 > 10.01818 > 81.25959 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.2266 -10.9579 14.5974 N 0 0 -0.7423 -9.6916 14.4279 C 0 0 -1.8089 -9.6428 13.3574 C 0 0 -2.2781 -8.3100 13.2434 O 0 0 -3.2840 -8.1911 12.2497 C 0 0 -3.6901 -6.7383 12.2378 C 0 0 -2.8647 -5.9591 11.4442 N 0 0 -4.6501 -6.3292 12.8867 O 0 0 -0.3784 -8.7122 15.0722 O 0 0 -3.0550 -4.5321 11.2803 C 0 0 -4.0532 -4.2201 10.1760 C 0 0 -4.1745 -2.8037 10.0705 O 0 0 -5.1027 -2.4253 9.0529 C 0 0 -5.1918 -0.9079 9.0260 C 0 0 -3.9598 -0.3901 8.5218 O 0 0 -3.9512 1.0381 8.5154 C 0 0 -2.6269 1.5102 7.9368 C 0 0 -2.6120 1.2125 6.5399 O 0 0 -1.3991 1.6330 5.9244 C 0 0 -1.4696 1.3181 4.4396 C 0 0 -0.2590 1.7460 3.8251 O 0 0 -0.2641 1.5075 2.4217 C 0 0 1.0561 1.9877 1.8429 C 0 0 1.0486 1.7692 0.4360 O 0 0 2.2642 2.1977 -0.1685 C 0 0 2.1799 1.9581 -1.6666 C 0 0 3.3981 2.3889 -2.2637 O 0 0 3.3881 2.2148 -3.6763 C 0 0 4.7178 2.6964 -4.2316 C 0 0 4.7083 2.5431 -5.6469 O 0 0 5.9343 2.9837 -6.2320 C 0 0 5.8413 2.8165 -7.7402 C 0 0 4.8905 3.7571 -8.2413 O 0 0 4.8099 3.7199 -9.6620 C 0 0 3.7645 4.7240 -10.1175 C 0 0 3.7313 4.7335 -11.5406 O 0 0 2.7517 5.6439 -12.0420 C 0 0 2.8438 5.6616 -13.5596 C 0 0 2.3903 4.4028 -14.0592 O 0 0 2.4880 4.3353 -15.4828 C 0 0 1.9751 2.9788 -15.9389 C 0 0 0.5615 2.9396 -15.7395 O 0 0 0.0034 1.6928 -16.1528 C 0 0 -1.5036 1.7216 -15.9285 C 0 0 -1.8115 1.7199 -14.5018 N 0 0 0.4986 -11.1375 15.2837 H 0 0 -0.5457 -11.7516 14.0512 H 0 0 -1.3737 -9.9722 12.4073 H 0 0 -2.6304 -10.3088 13.6439 H 0 0 -2.9002 -8.4919 11.2687 H 0 0 -4.1549 -8.8046 12.5043 H 0 0 -2.0917 -6.3936 10.9489 H 0 0 -3.3914 -4.0987 12.2292 H 0 0 -2.0799 -4.0885 11.0512 H 0 0 -3.7050 -4.6341 9.2221 H 0 0 -5.0309 -4.6581 10.4091 H 0 0 -4.7522 -2.8063 8.0872 H 0 0 -6.0856 -2.8499 9.2841 H 0 0 -6.0089 -0.5949 8.3671 H 0 0 -5.3613 -0.5186 10.0362 H 0 0 -4.7860 1.4018 7.9057 H 0 0 -4.0574 1.4022 9.5430 H 0 0 -2.5274 2.5922 8.0754 H 0 0 -1.7906 0.9959 8.4236 H 0 0 -1.2531 2.7099 6.0710 H 0 0 -0.5461 1.1144 6.3783 H 0 0 -1.6089 0.2408 4.2899 H 0 0 -2.3264 1.8329 3.9884 H 0 0 -0.3955 0.4377 2.2197 H 0 0 -1.0970 2.0428 1.9501 H 0 0 1.1932 3.0541 2.0587 H 0 0 1.8878 1.4430 2.3060 H 0 0 2.4307 3.2633 0.0302 H 0 0 3.1111 1.6427 0.2527 H 0 0 2.0157 0.8930 -1.8686 H 0 0 1.3336 2.5141 -2.0877 H 0 0 3.2367 1.1582 -3.9271 H 0 0 2.5658 2.7870 -4.1223 H 0 0 4.8739 3.7491 -3.9666 H 0 0 5.5388 2.1159 -3.7938 H 0 0 6.0973 4.0369 -5.9763 H 0 0 6.7585 2.3771 -5.8412 H 0 0 6.8195 3.0104 -8.1934 H 0 0 5.5094 1.8038 -7.9949 H 0 0 5.7839 3.9679 -10.1006 H 0 0 4.5358 2.7138 -10.0013 H 0 0 2.7816 4.4501 -9.7160 H 0 0 4.0145 5.7228 -9.7401 H 0 0 1.7582 5.3116 -11.7208 H 0 0 2.9517 6.6468 -11.6492 H 0 0 2.2077 6.4578 -13.9610 H 0 0 3.8809 5.8226 -13.8751 H 0 0 1.8878 5.1391 -15.9238 H 0 0 3.5366 4.4524 -15.7770 H 0 0 2.1929 2.8393 -17.0032 H 0 0 2.4432 2.1771 -15.3567 H 0 0 0.2051 1.5482 -17.2206 H 0 0 0.4667 0.8702 -15.5949 H 0 0 -1.9375 2.6180 -16.3844 H 0 0 -1.9623 0.8414 -16.3899 H 0 0 -1.3951 2.5399 -14.0622 H 0 0 -2.8187 1.8058 -14.3732 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 164 > 10.06516 > 81.30657 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.4882 -3.2537 10.8279 N 0 0 -1.3010 -4.6174 10.8202 C 0 0 -1.3593 -5.2367 12.2000 C 0 0 -0.1889 -4.9813 12.9565 O 0 0 0.9331 -5.7523 12.5607 C 0 0 1.8280 -4.9779 11.6111 C 0 0 2.6961 -5.8109 10.9234 N 0 0 1.7698 -3.7566 11.4932 O 0 0 -1.1040 -5.2830 9.8073 O 0 0 3.6446 -5.3266 9.9330 C 0 0 3.0429 -5.3406 8.5337 C 0 0 2.0858 -4.2877 8.4290 O 0 0 1.4575 -4.2662 7.1523 C 0 0 0.4677 -3.1149 7.1227 C 0 0 -0.1851 -3.1004 5.8584 O 0 0 -1.1614 -2.0670 5.7850 C 0 0 -1.8423 -2.1340 4.4287 C 0 0 -2.8438 -1.1238 4.3711 O 0 0 -3.5557 -1.1551 3.1385 C 0 0 -4.6243 -0.0749 3.1669 C 0 0 -5.3639 -0.1254 1.9513 O 0 0 -6.4078 0.8492 1.9301 C 0 0 -7.1864 0.6945 0.6338 C 0 0 -6.3669 1.1403 -0.4484 O 0 0 -7.0317 0.9928 -1.7040 C 0 0 -6.1385 1.5578 -2.7968 C 0 0 -4.9949 0.7139 -2.9385 O 0 0 -4.1485 1.1539 -3.9954 C 0 0 -2.9320 0.2466 -4.0632 C 0 0 -2.1160 0.6688 -5.1504 O 0 0 -0.9281 -0.1154 -5.2619 C 0 0 -0.1574 0.3594 -6.4839 C 0 0 0.3417 1.6720 -6.2221 O 0 0 1.0012 2.2228 -7.3568 C 0 0 1.5002 3.6129 -7.0008 C 0 0 2.1074 4.1870 -8.1525 O 0 0 2.6203 5.4928 -7.8862 C 0 0 3.1988 6.0523 -9.1760 C 0 0 4.3666 5.3020 -9.5125 O 0 0 4.9468 5.7523 -10.7320 C 0 0 6.1628 4.8962 -11.0432 C 0 0 6.7262 5.3426 -12.2714 O 0 0 7.8734 4.5789 -12.6399 C 0 0 8.4186 5.1058 -13.9624 C 0 0 8.9857 6.4404 -13.7935 N 0 0 -1.4716 -2.7191 9.9663 H 0 0 -1.6417 -2.7313 11.6845 H 0 0 -2.2057 -4.7987 12.7409 H 0 0 -1.5543 -6.3124 12.1197 H 0 0 1.5244 -5.9586 13.4596 H 0 0 0.6361 -6.7139 12.1274 H 0 0 2.6687 -6.8108 11.0983 H 0 0 3.9568 -4.3144 10.2100 H 0 0 4.5115 -5.9927 9.9762 H 0 0 3.8357 -5.1713 7.7965 H 0 0 2.5612 -6.3036 8.3289 H 0 0 2.2068 -4.1387 6.3620 H 0 0 0.9367 -5.2143 6.9712 H 0 0 -0.2671 -3.2370 7.9262 H 0 0 0.9902 -2.1652 7.2890 H 0 0 -1.9047 -2.1914 6.5815 H 0 0 -0.6864 -1.0881 5.9203 H 0 0 -1.1062 -1.9825 3.6300 H 0 0 -2.2937 -3.1235 4.2865 H 0 0 -2.8695 -0.9831 2.3013 H 0 0 -4.0204 -2.1378 2.9947 H 0 0 -5.2916 -0.2349 4.0223 H 0 0 -4.1589 0.9110 3.2846 H 0 0 -7.0756 0.6817 2.7822 H 0 0 -5.9659 1.8493 1.9968 H 0 0 -7.4554 -0.3558 0.4751 H 0 0 -8.0935 1.3076 0.6715 H 0 0 -7.2279 -0.0704 -1.8807 H 0 0 -7.9782 1.5442 -1.6804 H 0 0 -6.6895 1.5862 -3.7432 H 0 0 -5.8057 2.5675 -2.5314 H 0 0 -4.6917 1.1241 -4.9475 H 0 0 -3.8323 2.1897 -3.8231 H 0 0 -2.3712 0.2998 -3.1224 H 0 0 -3.2466 -0.7936 -4.2089 H 0 0 -0.3286 0.0142 -4.3540 H 0 0 -1.1979 -1.1701 -5.3808 H 0 0 0.6850 -0.3128 -6.6790 H 0 0 -0.8167 0.3904 -7.3592 H 0 0 1.8426 1.5852 -7.6534 H 0 0 0.3085 2.2799 -8.2051 H 0 0 0.6631 4.2363 -6.6647 H 0 0 2.2242 3.5526 -6.1795 H 0 0 1.8076 6.1377 -7.5349 H 0 0 3.3970 5.4233 -7.1166 H 0 0 2.4685 5.9649 -9.9882 H 0 0 3.4720 7.1039 -9.0374 H 0 0 4.2186 5.6758 -11.5486 H 0 0 5.2411 6.8052 -10.6440 H 0 0 6.8996 4.9804 -10.2355 H 0 0 5.8701 3.8423 -11.1212 H 0 0 8.6333 4.6352 -11.8510 H 0 0 7.5782 3.5308 -12.7660 H 0 0 9.1951 4.4318 -14.3381 H 0 0 7.6169 5.1585 -14.7064 H 0 0 9.7573 6.4034 -13.1290 H 0 0 9.3855 6.7515 -14.6782 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 165 > 10.16118 > 81.40259 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 1.9783 -7.6331 7.2877 N 0 0 1.1482 -6.6411 6.8133 C 0 0 1.9083 -5.3986 6.4076 C 0 0 0.9798 -4.4245 5.9622 O 0 0 1.6271 -3.2286 5.5566 C 0 0 0.5279 -2.3028 5.0984 C 0 0 0.0514 -1.4890 6.1128 N 0 0 0.1105 -2.3186 3.9424 O 0 0 -0.0715 -6.7519 6.7288 O 0 0 -0.9957 -0.5127 5.8908 C 0 0 -1.5997 -0.0190 7.1950 C 0 0 -2.5946 0.9534 6.8860 O 0 0 -3.1858 1.5059 8.0632 C 0 0 -4.1868 2.5689 7.6380 C 0 0 -3.4618 3.6520 7.0561 O 0 0 -4.3270 4.6778 6.5679 C 0 0 -3.4659 5.7432 5.9079 C 0 0 -2.8910 5.1795 4.7285 O 0 0 -1.9795 6.0768 4.0943 C 0 0 -1.4029 5.3764 2.8743 C 0 0 -2.4204 5.2955 1.8751 O 0 0 -2.0131 4.4907 0.7740 C 0 0 -3.0549 4.6002 -0.3262 C 0 0 -2.6883 3.7231 -1.3852 O 0 0 -3.5075 3.9092 -2.5396 C 0 0 -3.1365 2.8513 -3.5664 C 0 0 -1.7844 3.0661 -3.9716 O 0 0 -1.3711 2.1210 -4.9589 C 0 0 0.1215 2.2917 -5.1915 C 0 0 0.8067 1.8437 -4.0209 O 0 0 2.2242 1.9095 -4.1742 C 0 0 2.8699 1.4041 -2.8934 C 0 0 2.5777 0.0126 -2.7627 O 0 0 3.2145 -0.5624 -1.6212 C 0 0 2.7951 -2.0209 -1.5272 C 0 0 3.3293 -2.7143 -2.6547 O 0 0 2.9457 -4.0898 -2.6667 C 0 0 3.4558 -4.7115 -3.9568 C 0 0 2.7278 -4.1378 -5.0437 O 0 0 3.1665 -4.6386 -6.3013 C 0 0 2.3625 -3.9603 -7.3977 C 0 0 2.8102 -4.4420 -8.6602 O 0 0 2.0988 -3.8361 -9.7394 C 0 0 2.6454 -4.3994 -11.0440 C 0 0 1.9481 -3.8258 -12.1854 N 0 0 1.6026 -8.5237 7.5961 H 0 0 2.9848 -7.5164 7.3479 H 0 0 2.4641 -5.0215 7.2735 H 0 0 2.6025 -5.6565 5.5999 H 0 0 2.1903 -2.7906 6.3874 H 0 0 2.3058 -3.4186 4.7184 H 0 0 0.4939 -1.5212 7.0268 H 0 0 -0.5629 0.3217 5.3270 H 0 0 -1.7683 -0.9527 5.2495 H 0 0 -2.0539 -0.8517 7.7447 H 0 0 -0.8229 0.4317 7.8243 H 0 0 -3.6943 0.7115 8.6197 H 0 0 -2.4015 1.9511 8.6859 H 0 0 -4.8825 2.1600 6.8968 H 0 0 -4.7433 2.9320 8.5083 H 0 0 -5.0231 4.2473 5.8393 H 0 0 -4.8857 5.1087 7.4055 H 0 0 -4.0793 6.6073 5.6320 H 0 0 -2.6659 6.0586 6.5874 H 0 0 -2.5139 6.9879 3.8032 H 0 0 -1.1735 6.3251 4.7930 H 0 0 -0.5622 5.9531 2.4743 H 0 0 -1.0665 4.3672 3.1391 H 0 0 -1.0388 4.8218 0.3946 H 0 0 -1.9090 3.4475 1.0952 H 0 0 -4.0448 4.3260 0.0568 H 0 0 -3.1083 5.6360 -0.6829 H 0 0 -4.5631 3.8075 -2.2648 H 0 0 -3.3255 4.9116 -2.9428 H 0 0 -3.2210 1.8524 -3.1237 H 0 0 -3.7971 2.9262 -4.4369 H 0 0 -1.5831 1.1054 -4.6057 H 0 0 -1.9219 2.3120 -5.8860 H 0 0 0.4338 1.6871 -6.0499 H 0 0 0.3672 3.3443 -5.3693 H 0 0 2.5231 1.2827 -5.0219 H 0 0 2.5221 2.9472 -4.3586 H 0 0 3.9547 1.5480 -2.9432 H 0 0 2.4651 1.9355 -2.0250 H 0 0 4.3005 -0.4843 -1.7425 H 0 0 2.9034 -0.0260 -0.7183 H 0 0 3.1871 -2.4670 -0.6068 H 0 0 1.7022 -2.1004 -1.5403 H 0 0 3.3895 -4.5944 -1.8021 H 0 0 1.8533 -4.1627 -2.6180 H 0 0 4.5232 -4.5003 -4.0859 H 0 0 3.2907 -5.7941 -3.9423 H 0 0 4.2348 -4.4340 -6.4397 H 0 0 3.0242 -5.7247 -6.3463 H 0 0 1.2952 -4.1754 -7.2672 H 0 0 2.4941 -2.8732 -7.3393 H 0 0 1.0300 -4.0613 -9.6425 H 0 0 2.2387 -2.7491 -9.7027 H 0 0 3.7199 -4.1953 -11.1177 H 0 0 2.5354 -5.4895 -11.0529 H 0 0 2.0780 -2.8150 -12.1964 H 0 0 2.3642 -4.1763 -13.0472 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 166 > 10.3239 > 81.56531 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.0099 -1.7254 10.3970 N 0 0 -3.0396 -2.6209 11.4408 C 0 0 -1.7078 -3.2693 11.7174 C 0 0 -1.7220 -4.4960 11.0048 O 0 0 -0.5183 -5.2242 11.1897 C 0 0 -0.6446 -6.4650 10.3412 C 0 0 -0.4305 -6.2111 8.9965 N 0 0 -0.9125 -7.5613 10.8264 O 0 0 -4.0512 -2.8970 12.0811 O 0 0 -0.5087 -7.2561 7.9914 C 0 0 -0.2860 -6.7063 6.5916 C 0 0 -1.4068 -5.8980 6.2327 O 0 0 -1.2339 -5.2945 4.9503 C 0 0 -2.4768 -4.4826 4.6225 C 0 0 -2.5544 -3.3829 5.5304 O 0 0 -3.6323 -2.5048 5.2048 C 0 0 -3.6969 -1.4034 6.2508 C 0 0 -2.5077 -0.6187 6.1584 O 0 0 -2.5654 0.5334 6.9998 C 0 0 -1.2032 1.2077 6.9884 C 0 0 -0.9537 1.7162 5.6775 O 0 0 0.3156 2.3658 5.5995 C 0 0 0.5495 2.8053 4.1631 C 0 0 0.7523 1.6405 3.3610 O 0 0 1.0799 1.9766 2.0172 C 0 0 1.2569 0.6948 1.2201 C 0 0 1.6544 1.0387 -0.1022 O 0 0 1.8037 -0.1124 -0.9346 C 0 0 2.2936 0.3510 -2.2978 C 0 0 1.2492 1.0993 -2.9209 O 0 0 1.6760 1.6901 -4.1436 C 0 0 0.5175 2.4806 -4.7272 C 0 0 0.9669 3.1615 -5.8938 O 0 0 -0.0730 3.9479 -6.4765 C 0 0 0.5050 4.7242 -7.6484 C 0 0 0.8161 3.8077 -8.6985 O 0 0 1.3611 4.4782 -9.8301 C 0 0 1.6242 3.4617 -10.9279 C 0 0 2.1476 4.1476 -12.0602 O 0 0 2.3886 3.2662 -13.1508 C 0 0 2.9196 4.0772 -14.3209 C 0 0 3.1354 3.2026 -15.4226 O 0 0 3.6267 3.9028 -16.5652 C 0 0 3.8280 2.9138 -17.7066 C 0 0 4.9334 2.0073 -17.4124 N 0 0 -3.8490 -1.2310 10.1121 H 0 0 -2.1663 -1.5301 9.8674 H 0 0 -0.8835 -2.6324 11.3788 H 0 0 -1.6141 -3.4463 12.7941 H 0 0 0.3489 -4.6360 10.8696 H 0 0 -0.3988 -5.5120 12.2394 H 0 0 -0.2156 -5.2638 8.6978 H 0 0 0.2531 -8.0039 8.2357 H 0 0 -1.4955 -7.7238 8.0790 H 0 0 0.6331 -6.1100 6.5524 H 0 0 -0.2055 -7.5360 5.8808 H 0 0 -0.3524 -4.6439 4.9773 H 0 0 -1.0923 -6.0762 4.1962 H 0 0 -2.4111 -4.1075 3.5954 H 0 0 -3.3767 -5.0974 4.7335 H 0 0 -3.4529 -2.0742 4.2133 H 0 0 -4.5737 -3.0649 5.1981 H 0 0 -4.5729 -0.7714 6.0683 H 0 0 -3.7569 -1.8350 7.2561 H 0 0 -3.3332 1.2131 6.6142 H 0 0 -2.8188 0.2335 8.0220 H 0 0 -1.1912 2.0338 7.7076 H 0 0 -0.4222 0.4834 7.2461 H 0 0 0.3116 3.2394 6.2600 H 0 0 1.1004 1.6685 5.9137 H 0 0 -0.3192 3.3535 3.7818 H 0 0 1.4402 3.4412 4.1136 H 0 0 0.2837 2.5865 1.5732 H 0 0 2.0055 2.5644 1.9914 H 0 0 2.0185 0.0609 1.6896 H 0 0 0.3159 0.1321 1.2015 H 0 0 2.5360 -0.7936 -0.4883 H 0 0 0.8349 -0.6161 -1.0249 H 0 0 3.1787 0.9871 -2.1826 H 0 0 2.5389 -0.5127 -2.9249 H 0 0 2.5293 2.3554 -3.9638 H 0 0 1.9974 0.9142 -4.8486 H 0 0 -0.3092 1.8049 -4.9772 H 0 0 0.1488 3.2022 -3.9881 H 0 0 -0.8766 3.2836 -6.8129 H 0 0 -0.4613 4.6489 -5.7294 H 0 0 -0.2328 5.4487 -8.0099 H 0 0 1.4188 5.2478 -7.3453 H 0 0 0.6618 5.2423 -10.1907 H 0 0 2.2949 4.9831 -9.5552 H 0 0 2.3382 2.7061 -10.5792 H 0 0 0.6927 2.9470 -11.1925 H 0 0 3.1175 2.4989 -12.8636 H 0 0 1.4610 2.7571 -13.4389 H 0 0 2.1993 4.8580 -14.5934 H 0 0 3.8580 4.5704 -14.0405 H 0 0 2.8885 4.6549 -16.8673 H 0 0 4.5659 4.4128 -16.3187 H 0 0 2.9176 2.3251 -17.8615 H 0 0 4.0515 3.4565 -18.6305 H 0 0 4.7383 1.4988 -16.5508 H 0 0 5.0020 1.3072 -18.1497 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 167 > 10.8945 > 82.13591 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.5980 -7.6273 8.6044 N 0 0 1.8686 -7.0821 9.6377 C 0 0 0.9597 -8.0947 10.3047 C 0 0 0.0837 -7.4798 11.2326 O 0 0 -1.0970 -6.9785 10.6260 C 0 0 -1.9261 -6.2821 11.6843 C 0 0 -3.1216 -5.8050 11.1677 N 0 0 -1.5612 -6.1653 12.8512 O 0 0 1.9479 -5.9084 9.9887 O 0 0 -4.1005 -5.0950 11.9734 C 0 0 -3.7965 -3.6047 12.0374 C 0 0 -4.0361 -3.0321 10.7517 O 0 0 -3.7757 -1.6279 10.7415 C 0 0 -4.0900 -1.0904 9.3546 C 0 0 -3.1103 -1.5868 8.4414 O 0 0 -3.3529 -1.1333 7.1125 C 0 0 -2.2609 -1.6815 6.2047 C 0 0 -2.5083 -1.3786 4.8353 O 0 0 -2.1667 -0.0430 4.4814 C 0 0 -2.4268 0.1458 2.9958 C 0 0 -2.1056 1.4871 2.6439 O 0 0 -2.3395 1.7416 1.2620 C 0 0 -2.0023 3.1979 0.9763 C 0 0 -2.3233 3.5629 -0.3619 O 0 0 -1.3452 3.1486 -1.3094 C 0 0 -1.7540 3.6594 -2.6814 C 0 0 -0.7711 3.2586 -3.6300 O 0 0 -1.0857 3.7162 -4.9407 C 0 0 0.0124 3.2674 -5.8897 C 0 0 -0.2926 3.7392 -7.1982 O 0 0 0.7045 3.3565 -8.1383 C 0 0 0.3505 3.9309 -9.4992 C 0 0 1.3586 3.5390 -10.4235 O 0 0 1.1692 4.1316 -11.7084 C 0 0 2.2874 3.6477 -12.6185 C 0 0 3.5183 4.1830 -12.1313 O 0 0 4.6629 3.7371 -12.8584 C 0 0 5.1153 2.3582 -12.3947 C 0 0 5.4822 2.4395 -11.0165 O 0 0 5.8781 1.1680 -10.5005 C 0 0 6.2333 1.3283 -9.0307 C 0 0 5.0381 1.6192 -8.3042 O 0 0 5.2784 1.6959 -6.8989 C 0 0 3.9709 2.0676 -6.2130 C 0 0 4.1349 2.1039 -4.7673 N 0 0 3.2491 -7.0612 8.0706 H 0 0 2.5183 -8.6039 8.3395 H 0 0 1.5972 -8.7884 10.8635 H 0 0 0.4060 -8.6731 9.5562 H 0 0 -1.6800 -7.8053 10.2050 H 0 0 -0.8512 -6.2565 9.8397 H 0 0 -3.3267 -5.9380 10.1817 H 0 0 -4.0969 -5.5218 12.9816 H 0 0 -5.0775 -5.2739 11.5132 H 0 0 -4.4620 -3.1305 12.7676 H 0 0 -2.7561 -3.4281 12.3337 H 0 0 -2.7222 -1.4565 10.9894 H 0 0 -4.4153 -1.1359 11.4823 H 0 0 -4.0511 0.0042 9.3642 H 0 0 -5.0835 -1.4225 9.0328 H 0 0 -4.3343 -1.4810 6.7689 H 0 0 -3.3579 -0.0384 7.0933 H 0 0 -2.2338 -2.7734 6.2971 H 0 0 -1.2696 -1.3272 6.5126 H 0 0 -2.7650 0.6754 5.0520 H 0 0 -1.1102 0.1499 4.7025 H 0 0 -1.8149 -0.5550 2.4152 H 0 0 -3.4798 -0.0623 2.7712 H 0 0 -3.3892 1.5459 1.0127 H 0 0 -1.7190 1.0732 0.6555 H 0 0 -2.5952 3.8382 1.6396 H 0 0 -0.9521 3.4179 1.2040 H 0 0 -0.3614 3.5517 -1.0409 H 0 0 -1.2652 2.0564 -1.3318 H 0 0 -2.7339 3.2514 -2.9570 H 0 0 -1.8390 4.7526 -2.6634 H 0 0 -1.1651 4.8099 -4.9511 H 0 0 -2.0507 3.3069 -5.2628 H 0 0 0.9783 3.6678 -5.5590 H 0 0 0.0858 2.1733 -5.8891 H 0 0 0.7709 2.2633 -8.1952 H 0 0 1.6837 3.7358 -7.8245 H 0 0 0.2905 5.0241 -9.4377 H 0 0 -0.6267 3.5581 -9.8276 H 0 0 1.2040 5.2224 -11.6093 H 0 0 0.1978 3.8268 -12.1119 H 0 0 2.1192 4.0031 -13.6405 H 0 0 2.3241 2.5541 -12.6108 H 0 0 5.4574 4.4636 -12.6570 H 0 0 4.4601 3.7488 -13.9350 H 0 0 4.3160 1.6200 -12.5113 H 0 0 5.9841 2.0398 -12.9813 H 0 0 6.7505 0.8088 -11.0570 H 0 0 5.0497 0.4597 -10.6144 H 0 0 6.6715 0.3978 -8.6538 H 0 0 6.9420 2.1528 -8.8951 H 0 0 6.0449 2.4539 -6.6980 H 0 0 5.6363 0.7231 -6.5412 H 0 0 3.1900 1.3466 -6.4794 H 0 0 3.6300 3.0441 -6.5736 H 0 0 3.2634 2.4087 -4.3356 H 0 0 4.8360 2.8005 -4.5183 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 168 > 10.92295 > 82.16436 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -0.5076 -9.0381 14.5899 N 0 0 -0.8865 -9.3237 13.2982 C 0 0 -2.3774 -9.5338 13.1451 C 0 0 -3.1197 -8.3752 13.4816 O 0 0 -3.2243 -7.4258 12.4353 C 0 0 -1.9943 -6.5476 12.3313 C 0 0 -1.7757 -5.8051 13.4798 N 0 0 -1.3071 -6.5144 11.3136 O 0 0 -0.1061 -9.4238 12.3555 O 0 0 -0.6630 -4.8827 13.6318 C 0 0 -1.0479 -3.4696 13.2149 C 0 0 -1.1728 -3.4216 11.7945 O 0 0 -1.5393 -2.1248 11.3374 C 0 0 -1.6448 -2.1582 9.8224 C 0 0 -2.0039 -0.8610 9.3593 O 0 0 -2.1088 -0.8199 7.9405 C 0 0 -2.4777 0.5917 7.5175 C 0 0 -2.5667 0.6299 6.0977 O 0 0 -2.8920 1.9358 5.6201 C 0 0 -2.9424 1.8895 4.1013 C 0 0 -1.6171 1.6747 3.6146 O 0 0 -1.5812 1.5963 2.1942 C 0 0 -0.1465 1.3529 1.7584 C 0 0 -0.1087 1.2750 0.3379 O 0 0 1.2156 1.0452 -0.1446 C 0 0 1.1714 0.9992 -1.6634 C 0 0 0.8682 2.3095 -2.1431 O 0 0 0.8190 2.3544 -3.5647 C 0 0 0.4806 3.7720 -3.9927 C 0 0 0.4476 3.8243 -5.4147 O 0 0 0.1300 5.1337 -5.8881 C 0 0 0.1509 5.1146 -7.4081 C 0 0 1.5011 4.9348 -7.8374 O 0 0 1.6086 4.9342 -9.2566 C 0 0 3.0659 4.7290 -9.6334 C 0 0 3.1773 4.7526 -11.0521 O 0 0 4.5255 4.5573 -11.4810 C 0 0 4.5594 4.6171 -12.9998 C 0 0 3.8845 3.4678 -13.5127 O 0 0 3.8660 3.4584 -14.9359 C 0 0 3.1246 2.2182 -15.4049 C 0 0 3.1021 2.2115 -16.8281 O 0 0 2.4138 1.0714 -17.3414 C 0 0 2.4372 1.1488 -18.8617 C 0 0 1.7513 0.0061 -19.4464 N 0 0 0.4667 -8.8826 14.8259 H 0 0 -1.1796 -8.9638 15.3469 H 0 0 -2.6078 -9.8797 12.1312 H 0 0 -2.6755 -10.3314 13.8349 H 0 0 -3.4255 -7.9099 11.4731 H 0 0 -4.0802 -6.7786 12.6571 H 0 0 -2.4174 -5.9037 14.2611 H 0 0 -0.3834 -4.8998 14.6897 H 0 0 0.1794 -5.2473 13.0343 H 0 0 -1.9940 -3.1714 13.6815 H 0 0 -0.2604 -2.7735 13.5248 H 0 0 -2.5000 -1.8268 11.7740 H 0 0 -0.7877 -1.3880 11.6453 H 0 0 -0.6854 -2.4631 9.3876 H 0 0 -2.3998 -2.8919 9.5153 H 0 0 -1.1557 -1.1102 7.4821 H 0 0 -2.8741 -1.5264 7.5973 H 0 0 -3.4363 0.8805 7.9648 H 0 0 -1.7166 1.2986 7.8690 H 0 0 -3.8684 2.2332 6.0172 H 0 0 -2.1248 2.6432 5.9545 H 0 0 -3.5867 1.0688 3.7664 H 0 0 -3.3211 2.8404 3.7114 H 0 0 -2.2226 0.7791 1.8431 H 0 0 -1.9549 2.5287 1.7544 H 0 0 0.4954 2.1696 2.1100 H 0 0 0.2264 0.4203 2.1986 H 0 0 1.8682 1.8583 0.1929 H 0 0 1.5820 0.0900 0.2466 H 0 0 2.1454 0.6863 -2.0545 H 0 0 0.3952 0.3039 -2.0025 H 0 0 1.7863 2.0555 -3.9860 H 0 0 0.0598 1.6581 -3.9405 H 0 0 -0.4919 4.0663 -3.5801 H 0 0 1.2334 4.4695 -3.6062 H 0 0 -0.8677 5.4131 -5.5328 H 0 0 0.8713 5.8449 -5.5065 H 0 0 -0.4598 4.2884 -7.7892 H 0 0 -0.2293 6.0657 -7.7961 H 0 0 0.9947 4.1320 -9.6832 H 0 0 1.2465 5.8860 -9.6632 H 0 0 3.6827 5.5214 -9.1928 H 0 0 3.4227 3.7692 -9.2410 H 0 0 5.1567 5.3496 -11.0644 H 0 0 4.8762 3.5807 -11.1289 H 0 0 4.0528 5.5209 -13.3568 H 0 0 5.5975 4.6124 -13.3491 H 0 0 3.3664 4.3584 -15.3141 H 0 0 4.8903 3.4540 -15.3274 H 0 0 3.6253 1.3175 -15.0299 H 0 0 2.1015 2.2218 -15.0101 H 0 0 2.9137 0.1584 -16.9966 H 0 0 1.3809 1.0736 -16.9728 H 0 0 1.9672 2.0808 -19.1960 H 0 0 3.4736 1.1795 -19.2162 H 0 0 0.7778 -0.0026 -19.1447 H 0 0 1.7347 0.1041 -20.4607 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 169 > 11.31166 > 82.55307 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -3.5812 -7.7114 17.3537 N 0 0 -2.9696 -8.1889 16.2153 C 0 0 -2.3328 -7.0883 15.3973 C 0 0 -1.7371 -7.6639 14.2469 O 0 0 -1.0867 -6.6880 13.4465 C 0 0 -0.5341 -7.4363 12.2575 C 0 0 0.8396 -7.6013 12.3121 N 0 0 -1.2685 -7.8631 11.3688 O 0 0 -2.9430 -9.3750 15.8996 O 0 0 1.5954 -8.3094 11.2921 C 0 0 2.1472 -7.3566 10.2407 C 0 0 1.0715 -6.8729 9.4376 O 0 0 1.5336 -6.0315 8.3865 C 0 0 0.3340 -5.5245 7.6039 C 0 0 0.8001 -4.7305 6.5181 O 0 0 -0.2759 -4.1946 5.7556 C 0 0 0.2952 -3.4385 4.5675 C 0 0 -0.7822 -2.8956 3.8116 O 0 0 -0.3264 -2.2467 2.6290 C 0 0 -1.5269 -1.6714 1.8960 C 0 0 -1.0842 -1.0811 0.6780 O 0 0 -2.1626 -0.4981 -0.0461 C 0 0 -1.6381 0.0260 -1.3727 C 0 0 -2.7188 0.6173 -2.0860 O 0 0 -2.3231 1.0572 -3.3807 C 0 0 -3.5195 1.7023 -4.0595 C 0 0 -3.1472 2.0883 -5.3781 O 0 0 -4.2215 2.7366 -6.0605 C 0 0 -3.7739 3.0499 -7.4791 C 0 0 -2.7536 4.0474 -7.4242 O 0 0 -2.3046 4.4116 -8.7249 C 0 0 -1.1914 5.4360 -8.5888 C 0 0 -0.7594 5.8125 -9.8916 O 0 0 0.3143 6.7450 -9.8431 C 0 0 0.7048 7.1123 -11.2644 C 0 0 1.8049 8.0125 -11.2112 O 0 0 2.2628 8.3767 -12.5123 C 0 0 3.5165 9.2340 -12.3802 C 0 0 4.6845 8.4423 -12.1520 O 0 0 4.8292 7.9669 -10.8181 C 0 0 4.7078 6.4510 -10.7964 C 0 0 4.7838 6.0070 -9.4458 O 0 0 4.6188 4.5930 -9.3440 C 0 0 4.7058 4.1841 -7.8787 C 0 0 6.0677 4.3457 -7.3794 N 0 0 -4.0481 -8.3409 17.9978 H 0 0 -3.5917 -6.7246 17.5915 H 0 0 -3.1060 -6.3707 15.1014 H 0 0 -1.5721 -6.5888 16.0078 H 0 0 -1.8020 -5.9397 13.0883 H 0 0 -0.2943 -6.1907 14.0153 H 0 0 1.3596 -7.2164 13.0947 H 0 0 2.4170 -8.8177 11.8062 H 0 0 0.9467 -9.0608 10.8296 H 0 0 2.6621 -6.5118 10.7129 H 0 0 2.8559 -7.8965 9.6025 H 0 0 2.0973 -5.1849 8.7965 H 0 0 2.2044 -6.5915 7.7240 H 0 0 -0.2528 -6.3706 7.2267 H 0 0 -0.3158 -4.9311 8.2581 H 0 0 -0.9312 -5.0002 5.4028 H 0 0 -0.8778 -3.5214 6.3775 H 0 0 0.9545 -2.6333 4.9131 H 0 0 0.8924 -4.1174 3.9467 H 0 0 0.3776 -1.4450 2.8822 H 0 0 0.1983 -2.9630 1.9854 H 0 0 -2.2530 -2.4659 1.6863 H 0 0 -2.0236 -0.9212 2.5230 H 0 0 -2.9473 -1.2431 -0.2258 H 0 0 -2.6050 0.3204 0.5343 H 0 0 -0.8498 0.7686 -1.2009 H 0 0 -1.2032 -0.7971 -1.9525 H 0 0 -1.5016 1.7794 -3.3025 H 0 0 -1.9673 0.2071 -3.9749 H 0 0 -4.3561 0.9944 -4.0975 H 0 0 -3.8473 2.5772 -3.4854 H 0 0 -5.0915 2.0715 -6.0863 H 0 0 -4.4771 3.6593 -5.5277 H 0 0 -3.3701 2.1507 -7.9580 H 0 0 -4.6216 3.4288 -8.0601 H 0 0 -1.9355 3.5287 -9.2607 H 0 0 -3.1341 4.8328 -9.3054 H 0 0 -1.5532 6.3152 -8.0425 H 0 0 -0.3570 5.0079 -8.0203 H 0 0 0.0122 7.6443 -9.2932 H 0 0 1.1726 6.3051 -9.3207 H 0 0 0.9808 6.2082 -11.8204 H 0 0 -0.1419 7.5792 -11.7814 H 0 0 2.4794 7.4745 -13.0954 H 0 0 1.4733 8.9529 -13.0067 H 0 0 3.6858 9.7517 -13.3301 H 0 0 3.4187 9.9936 -11.5963 H 0 0 5.8287 8.2516 -10.4695 H 0 0 4.1232 8.4343 -10.1216 H 0 0 3.7597 6.1337 -11.2432 H 0 0 5.5168 6.0032 -11.3859 H 0 0 3.6311 4.3209 -9.7342 H 0 0 5.3838 4.0813 -9.9403 H 0 0 4.0300 4.7976 -7.2733 H 0 0 4.4126 3.1352 -7.7705 H 0 0 6.3514 5.3205 -7.4695 H 0 0 6.0901 4.1308 -6.3835 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 170 > 13.19465 > 84.43606 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 -1.0350 -5.8754 5.0070 N 0 0 -0.6639 -4.6496 4.4993 C 0 0 0.0719 -4.7701 3.1843 C 0 0 0.3927 -3.4686 2.7235 O 0 0 1.1646 -3.5089 1.5343 C 0 0 1.4437 -2.0794 1.1397 C 0 0 2.2913 -1.4396 2.0297 N 0 0 0.9645 -1.5837 0.1231 O 0 0 -0.9005 -3.5795 5.0523 O 0 0 2.7019 -0.0538 1.8815 C 0 0 1.7621 0.8881 2.6276 C 0 0 0.4482 0.8781 2.0715 O 0 0 0.3048 1.7255 0.9322 C 0 0 -1.1077 1.5750 0.3802 C 0 0 -2.0456 2.4056 1.0649 O 0 0 -2.4372 1.9175 2.3479 C 0 0 -3.6126 2.7567 2.8266 C 0 0 -4.7414 2.4461 2.0092 O 0 0 -5.8411 3.3203 2.2581 C 0 0 -6.9859 2.9302 1.3304 C 0 0 -6.5827 2.9333 -0.0387 O 0 0 -6.5064 4.2348 -0.6189 C 0 0 -5.9310 4.0900 -2.0232 C 0 0 -4.6155 3.5354 -1.9706 O 0 0 -3.5846 4.4900 -1.7207 C 0 0 -3.0229 5.0197 -3.0322 C 0 0 -2.4034 3.9342 -3.7235 O 0 0 -1.6350 4.3819 -4.8398 C 0 0 -1.1010 3.1658 -5.5803 C 0 0 -0.2274 2.4470 -4.7093 O 0 0 0.4068 1.3600 -5.3746 C 0 0 1.1075 0.4966 -4.3383 C 0 0 1.8109 -0.5411 -5.0124 O 0 0 2.1529 -1.6405 -4.1750 C 0 0 3.1775 -1.2848 -3.1069 C 0 0 3.5184 -2.4759 -2.4031 O 0 0 4.3610 -2.2116 -1.2873 C 0 0 4.5783 -3.5092 -0.5278 C 0 0 5.1772 -3.2104 0.7284 O 0 0 5.4184 -4.3911 1.4953 C 0 0 5.8838 -3.9747 2.8846 C 0 0 4.8241 -3.3291 3.5938 O 0 0 3.9639 -4.2210 4.3032 C 0 0 4.5193 -4.5474 5.6871 C 0 0 4.5385 -3.3554 6.5299 N 0 0 -1.5359 -5.9456 5.8866 H 0 0 -0.8253 -6.7465 4.5302 H 0 0 0.9854 -5.3537 3.3445 H 0 0 -0.5725 -5.2764 2.4572 H 0 0 0.6066 -4.0024 0.7316 H 0 0 2.1097 -4.0349 1.7031 H 0 0 2.6311 -1.9473 2.8408 H 0 0 3.7123 0.0224 2.2955 H 0 0 2.7447 0.1857 0.8156 H 0 0 1.6689 0.5639 3.6701 H 0 0 2.1607 1.9090 2.6369 H 0 0 1.0203 1.4220 0.1623 H 0 0 0.4976 2.7635 1.2247 H 0 0 -1.4471 0.5330 0.3943 H 0 0 -1.1124 1.9155 -0.6605 H 0 0 -1.6047 2.0264 3.0486 H 0 0 -2.7288 0.8643 2.2704 H 0 0 -3.3754 3.8231 2.7373 H 0 0 -3.8511 2.5169 3.8681 H 0 0 -5.5272 4.3534 2.0795 H 0 0 -6.1591 3.2232 3.3020 H 0 0 -7.2911 1.9024 1.5546 H 0 0 -7.8571 3.5783 1.4751 H 0 0 -5.8695 4.8819 -0.0110 H 0 0 -7.5119 4.6654 -0.6695 H 0 0 -6.5419 3.3833 -2.5949 H 0 0 -5.9303 5.0469 -2.5559 H 0 0 -3.9406 5.3098 -1.0887 H 0 0 -2.7957 3.9614 -1.1769 H 0 0 -2.2811 5.7980 -2.8218 H 0 0 -3.8158 5.4308 -3.6654 H 0 0 -0.8043 4.9952 -4.4730 H 0 0 -2.2659 4.9779 -5.5080 H 0 0 -1.9274 2.5076 -5.8712 H 0 0 -0.5533 3.4856 -6.4736 H 0 0 1.1288 1.7438 -6.1048 H 0 0 -0.3299 0.7559 -5.9182 H 0 0 0.3659 0.0841 -3.6433 H 0 0 1.8100 1.1050 -3.7579 H 0 0 1.2479 -2.0665 -3.7245 H 0 0 2.5626 -2.4260 -4.8205 H 0 0 4.0733 -0.8507 -3.5655 H 0 0 2.7614 -0.5482 -2.4105 H 0 0 5.3213 -1.8063 -1.6268 H 0 0 3.8985 -1.4658 -0.6324 H 0 0 5.2232 -4.1800 -1.1078 H 0 0 3.6200 -4.0186 -0.3733 H 0 0 6.1993 -4.9790 1.0014 H 0 0 4.4997 -4.9837 1.5532 H 0 0 6.2635 -4.8348 3.4454 H 0 0 6.6926 -3.2417 2.7969 H 0 0 2.9892 -3.7299 4.3993 H 0 0 3.8014 -5.1410 3.7307 H 0 0 5.5386 -4.9380 5.6168 H 0 0 3.8938 -5.3108 6.1616 H 0 0 3.5914 -2.9937 6.6351 H 0 0 4.8532 -3.6088 7.4655 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 171 > 17.8972 > 89.13861 > BEST > 172 > MMFF $$$$ APBD5 SciTegic09011323123D 102101 0 0 0 0 999 V2000 2.1660 -1.1597 -2.1461 N 0 0 1.6911 -2.1512 -1.3183 C 0 0 0.9528 -3.2437 -2.0656 C 0 0 -0.0334 -3.8765 -1.2677 O 0 0 -1.2841 -3.2057 -1.2644 C 0 0 -1.3371 -2.1848 -0.1470 C 0 0 -1.7698 -0.9415 -0.5725 N 0 0 -1.0058 -2.4676 1.0021 O 0 0 1.8562 -2.1641 -0.1019 O 0 0 -1.8504 0.2075 0.3090 C 0 0 -0.5405 0.9893 0.3185 C 0 0 -0.5408 2.0411 1.2825 O 0 0 -1.3928 3.1265 0.9342 C 0 0 -1.1606 4.2710 1.9126 C 0 0 -2.0429 5.3552 1.6328 O 0 0 -3.3083 5.2039 2.2679 C 0 0 -4.2951 6.1871 1.6581 C 0 0 -5.5842 5.9665 2.2212 O 0 0 -6.5557 5.4525 1.3082 C 0 0 -6.2504 4.0320 0.8449 C 0 0 -6.1602 3.1883 1.9912 O 0 0 -5.8107 1.8467 1.6454 C 0 0 -5.4678 1.1066 2.9286 C 0 0 -4.2389 1.6383 3.4279 O 0 0 -3.9066 1.1080 4.7113 C 0 0 -2.5975 1.7425 5.1621 C 0 0 -1.5066 1.2579 4.3770 O 0 0 -0.9166 0.0810 4.9204 C 0 0 0.1732 -0.4017 3.9781 C 0 0 0.7839 -1.5553 4.5459 O 0 0 1.6693 -2.2260 3.6557 C 0 0 2.9866 -1.4860 3.4775 C 0 0 3.8350 -2.2740 2.6469 O 0 0 5.1121 -1.6626 2.4623 C 0 0 5.9250 -2.5247 1.5098 C 0 0 5.3482 -2.4203 0.2079 O 0 0 6.0719 -3.1775 -0.7560 C 0 0 5.4074 -2.9913 -2.1095 C 0 0 6.1417 -3.7195 -3.0870 O 0 0 5.7072 -3.4661 -4.4209 C 0 0 4.3853 -4.1580 -4.7354 C 0 0 4.0646 -4.0636 -6.1209 O 0 0 3.4879 -2.8084 -6.4805 C 0 0 3.1536 -2.8242 -7.9683 C 0 0 2.0648 -3.7526 -8.2607 N 0 0 2.6822 -0.3714 -1.7696 H 0 0 2.0309 -1.1766 -3.1519 H 0 0 1.6986 -4.0041 -2.3222 H 0 0 0.5289 -2.8762 -3.0069 H 0 0 -2.0582 -3.9500 -1.0475 H 0 0 -1.5159 -2.7752 -2.2443 H 0 0 -2.0213 -0.8032 -1.5467 H 0 0 -2.6766 0.8273 -0.0517 H 0 0 -2.1074 -0.1204 1.3223 H 0 0 0.2847 0.3200 0.5860 H 0 0 -0.3078 1.3890 -0.6760 H 0 0 -2.4370 2.8037 0.9672 H 0 0 -1.1829 3.4690 -0.0862 H 0 0 -1.2543 3.9412 2.9544 H 0 0 -0.1344 4.6378 1.7977 H 0 0 -3.2023 5.3937 3.3426 H 0 0 -3.6810 4.1824 2.1589 H 0 0 -3.9884 7.2092 1.9068 H 0 0 -4.2989 6.1253 0.5632 H 0 0 -7.5094 5.4564 1.8469 H 0 0 -6.6536 6.1322 0.4545 H 0 0 -5.3048 3.9992 0.2937 H 0 0 -7.0529 3.6735 0.1911 H 0 0 -6.6647 1.3757 1.1484 H 0 0 -4.9461 1.8501 0.9722 H 0 0 -6.2585 1.2510 3.6735 H 0 0 -5.3380 0.0385 2.7263 H 0 0 -4.7003 1.3662 5.4206 H 0 0 -3.8200 0.0193 4.6382 H 0 0 -2.6399 2.8256 5.0054 H 0 0 -2.4154 1.5607 6.2273 H 0 0 -1.6677 -0.7061 5.0525 H 0 0 -0.4871 0.3004 5.9052 H 0 0 0.9146 0.3912 3.8317 H 0 0 -0.2633 -0.6392 3.0024 H 0 0 1.1833 -2.4099 2.6908 H 0 0 1.8705 -3.2157 4.0817 H 0 0 2.8226 -0.5100 3.0085 H 0 0 3.4577 -1.3187 4.4532 H 0 0 5.6199 -1.5951 3.4304 H 0 0 4.9762 -0.6585 2.0447 H 0 0 6.9594 -2.1660 1.4772 H 0 0 5.9057 -3.5730 1.8281 H 0 0 7.1137 -2.8383 -0.8001 H 0 0 6.0748 -4.2387 -0.4800 H 0 0 4.3764 -3.3552 -2.0612 H 0 0 5.3783 -1.9253 -2.3648 H 0 0 6.4807 -3.8518 -5.0947 H 0 0 5.6595 -2.3868 -4.6033 H 0 0 4.4726 -5.2225 -4.4902 H 0 0 3.5613 -3.7712 -4.1262 H 0 0 4.2074 -2.0057 -6.2896 H 0 0 2.5887 -2.6213 -5.8811 H 0 0 4.0312 -3.1243 -8.5505 H 0 0 2.8579 -1.8215 -8.2935 H 0 0 2.3165 -4.6835 -7.9294 H 0 0 1.2368 -3.4837 -7.7302 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 2 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 3 48 1 0 3 49 1 0 5 50 1 0 5 51 1 0 7 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 17 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 43 97 1 0 43 98 1 0 44 99 1 0 44100 1 0 45101 1 0 45102 1 0 M END > APBD5 > 8 > 172 > 18.22843 > 89.46984 > BEST > 172 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7292 -3.9779 3.4645 N 0 0 -4.1838 -2.7044 3.3905 C 0 0 -2.4571 -4.2448 3.0494 C 0 0 -3.5428 -1.6054 2.9485 N 0 0 -1.7014 -3.1639 2.5686 C 0 0 -2.2988 -1.9119 2.5492 C 0 0 -0.4149 -3.0921 2.0902 N 0 0 -0.2314 -1.8240 1.7900 C 0 0 -1.3463 -1.0693 2.0420 N 0 0 -1.9473 -5.5284 3.1080 N 0 0 3.4866 -0.8118 -4.7566 P 0 0 2.0971 -0.1370 -5.2255 O 0 0 0.9057 0.5243 -4.3583 P 0 0 1.5975 1.8287 -3.7041 O 0 0 0.9915 2.9441 -2.7040 P 0 0 0.1175 1.7931 0.9375 C 0 0 3 0 0 0 -0.8087 0.7343 0.6303 O 0 0 -0.3849 2.4093 2.2312 C 0 0 3 0 0 0 -1.4909 0.3614 1.8418 C 0 0 3 0 0 0 -0.8903 1.1897 2.9703 C 0 0 3 0 0 0 0.1661 2.7736 -0.2238 C 0 0 0.7532 2.1123 -1.3390 O 0 0 2.2758 3.8698 -2.3750 O 0 0 -0.2010 3.6806 -3.2401 O 0 0 -0.0733 1.1414 -5.4867 O 0 0 0.2443 -0.4082 -3.3867 O 0 0 3.0178 -2.1252 -3.9385 O 0 0 4.4279 0.0885 -4.0124 O 0 0 4.0851 -1.4310 -6.1249 O 0 0 -1.8702 1.5528 3.9273 O 0 0 0.6522 3.0462 2.9528 O 0 0 -5.2012 -2.5508 3.7340 H 0 0 0.6815 -1.4017 1.3925 H 0 0 -2.5218 -6.2794 3.4661 H 0 0 -1.0056 -5.7230 2.7954 H 0 0 1.1059 1.3346 1.0715 H 0 0 -1.1954 3.1299 2.0677 H 0 0 -2.5570 0.5714 1.6962 H 0 0 -0.0738 0.6788 3.4949 H 0 0 0.7706 3.6505 0.0267 H 0 0 -0.8414 3.0943 -0.5084 H 0 0 2.1494 4.6879 -1.8489 H 0 0 -0.9308 1.5278 -5.2084 H 0 0 2.6938 -2.0192 -3.0189 H 0 0 4.5321 -0.8324 -6.7605 H 0 0 -2.2243 0.7311 4.3082 H 0 0 0.9860 3.7766 2.4051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 1 > 0 > -15.3631 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.9087 2.5999 2.8044 N 0 0 4.0148 1.5893 2.9202 C 0 0 4.5027 3.7731 2.2384 C 0 0 2.7209 1.5627 2.5467 N 0 0 3.1678 3.8487 1.8121 C 0 0 2.3626 2.7345 1.9989 C 0 0 2.4599 4.8611 1.2103 N 0 0 1.2503 4.3741 1.0330 C 0 0 1.1372 3.0931 1.5047 N 0 0 5.3793 4.8322 2.0960 N 0 0 -3.9017 8.9543 4.2576 P 0 0 -4.7465 8.7344 2.8998 O 0 0 -4.6476 7.5800 1.7743 P 0 0 -5.1009 6.2477 2.5658 O 0 0 -5.2898 4.7281 2.0503 P 0 0 -2.1303 2.9053 0.6373 C 0 0 3 0 0 0 -1.2040 3.0778 1.7253 O 0 0 -1.7754 1.5670 0.0150 C 0 0 3 0 0 0 -0.0491 2.2566 1.4719 C 0 0 3 0 0 0 -0.2662 1.5743 0.1270 C 0 0 3 0 0 0 -3.5526 2.9745 1.1696 C 0 0 -3.7905 4.3028 1.6228 O 0 0 -5.5522 3.9129 3.4219 O 0 0 -6.3430 4.5533 0.9960 O 0 0 -5.9074 7.8961 0.8123 O 0 0 -3.3224 7.4940 1.0762 O 0 0 -2.4074 9.2757 3.7310 O 0 0 -3.9870 7.8441 5.2628 O 0 0 -4.4151 10.3908 4.7929 O 0 0 0.2429 0.2519 0.1273 O 0 0 -2.1830 1.4855 -1.3374 O 0 0 4.3933 0.6806 3.3755 H 0 0 0.4262 4.9018 0.5724 H 0 0 6.3347 4.7371 2.4129 H 0 0 5.0740 5.7013 1.6791 H 0 0 -1.9641 3.7294 -0.0689 H 0 0 -2.2033 0.7200 0.5650 H 0 0 0.0284 1.5365 2.2948 H 0 0 0.1905 2.1149 -0.7110 H 0 0 -3.6894 2.2955 2.0173 H 0 0 -4.2763 2.7298 0.3861 H 0 0 -5.7814 2.9606 3.3712 H 0 0 -6.0199 7.3710 -0.0085 H 0 0 -1.8402 8.5325 3.4342 H 0 0 -5.2762 10.4432 5.2597 H 0 0 1.1995 0.3079 0.2928 H 0 0 -3.1523 1.5573 -1.3572 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 2 > 0.11999 > -15.24311 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8393 3.1868 -2.3996 N 0 0 0.9386 2.4299 -1.7298 C 0 0 3.0360 2.6293 -2.7436 C 0 0 1.0465 1.1484 -1.3304 N 0 0 3.2499 1.2930 -2.3707 C 0 0 2.2368 0.6387 -1.6839 C 0 0 4.3226 0.4559 -2.5629 N 0 0 3.9717 -0.6833 -2.0061 C 0 0 2.7185 -0.6228 -1.4551 N 0 0 3.9874 3.3604 -3.4302 N 0 0 -4.1717 0.8169 -0.8684 P 0 0 -4.1349 1.4667 0.6069 O 0 0 -2.9687 1.6624 1.7040 P 0 0 -2.2747 0.2107 1.7940 O 0 0 -2.7045 -1.1461 2.5535 P 0 0 0.1198 -1.6067 0.5148 C 0 0 3 0 0 0 1.5071 -1.2390 0.4648 O 0 0 -0.0432 -2.7520 -0.4735 C 0 0 3 0 0 0 2.0569 -1.7211 -0.7749 C 0 0 3 0 0 0 0.9130 -2.3376 -1.5709 C 0 0 3 0 0 0 -0.2685 -1.9598 1.9441 C 0 0 -1.6558 -2.2553 2.0147 O 0 0 -2.2443 -0.8888 4.0827 O 0 0 -4.1452 -1.5364 2.3962 O 0 0 -1.8602 2.5491 0.9302 O 0 0 -3.4143 2.2285 3.0199 O 0 0 -2.8951 1.4580 -1.6256 O 0 0 -5.4688 1.0019 -1.6011 O 0 0 -3.7440 -0.7274 -0.6675 O 0 0 1.3449 -3.4645 -2.3135 O 0 0 -1.3657 -2.8522 -0.9658 O 0 0 0.0056 2.9242 -1.4825 H 0 0 4.5793 -1.5775 -1.9718 H 0 0 4.8730 2.9441 -3.6838 H 0 0 3.7950 4.3204 -3.6820 H 0 0 -0.4742 -0.7471 0.1815 H 0 0 0.2478 -3.7193 -0.0468 H 0 0 2.8242 -2.4646 -0.5264 H 0 0 0.4365 -1.6349 -2.2649 H 0 0 0.2892 -2.8369 2.2900 H 0 0 -0.0094 -1.1426 2.6266 H 0 0 -2.8126 -0.3364 4.6606 H 0 0 -2.0108 3.5134 0.8319 H 0 0 -2.0057 1.3485 -1.2271 H 0 0 -4.4169 -1.3691 -0.3553 H 0 0 2.0127 -3.1555 -2.9493 H 0 0 -1.9495 -3.0139 -0.2051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 3 > 0.340769999999999 > -15.02233 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4455 2.8386 -1.6253 N 0 0 -2.5496 1.4942 -1.5049 C 0 0 -1.2028 3.3945 -1.7162 C 0 0 -1.5669 0.5756 -1.4620 N 0 0 -0.1065 2.5194 -1.6802 C 0 0 -0.3638 1.1617 -1.5589 C 0 0 1.2464 2.7508 -1.7486 N 0 0 1.8005 1.5589 -1.6865 C 0 0 0.8669 0.5627 -1.5773 N 0 0 -1.0463 4.7626 -1.8348 N 0 0 -1.5028 3.1422 2.1981 P 0 0 -1.3972 1.5366 2.0541 O 0 0 -0.3391 0.5037 2.7047 P 0 0 -0.7864 -0.9309 2.1066 O 0 0 -0.3940 -2.4216 2.5970 P 0 0 -0.2424 -2.5717 -0.7873 C 0 0 3 0 0 0 0.5160 -1.4214 -0.3762 O 0 0 0.3259 -2.9706 -2.1416 C 0 0 3 0 0 0 1.1626 -0.8565 -1.5280 C 0 0 3 0 0 0 0.6762 -1.6298 -2.7459 C 0 0 3 0 0 0 -0.1045 -3.6775 0.2500 C 0 0 -0.8762 -3.4102 1.4145 O 0 0 1.2229 -2.4234 2.5586 O 0 0 -0.9675 -2.7641 3.9432 O 0 0 1.0367 0.8218 1.9185 O 0 0 -0.2393 0.5544 4.2011 O 0 0 -2.9399 3.4935 1.5478 O 0 0 -0.3496 3.9224 1.6401 O 0 0 -1.7627 3.3679 3.7783 O 0 0 1.7007 -1.7678 -3.7157 O 0 0 -0.6294 -3.6480 -2.9368 O 0 0 -3.5605 1.1080 -1.4326 H 0 0 2.8629 1.3592 -1.7208 H 0 0 -1.8620 5.3593 -1.8549 H 0 0 -0.1245 5.1727 -1.8991 H 0 0 -1.2935 -2.2679 -0.8655 H 0 0 1.2187 -3.6016 -2.0528 H 0 0 2.2447 -0.9650 -1.3859 H 0 0 -0.1944 -1.1792 -3.2360 H 0 0 0.9398 -3.8421 0.5319 H 0 0 -0.4848 -4.6201 -0.1569 H 0 0 1.6829 -2.1103 1.7510 H 0 0 1.5571 1.6126 2.1749 H 0 0 -3.0215 3.5477 0.5723 H 0 0 -1.0030 3.3094 4.3959 H 0 0 1.9468 -0.8736 -4.0080 H 0 0 -0.8682 -4.4692 -2.4747 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 4 > 0.43493 > -14.92817 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5633 1.0119 -7.2588 N 0 0 -0.5683 0.1082 -6.2503 C 0 0 -0.0900 2.2674 -7.0107 C 0 0 -0.1589 0.2648 -4.9765 N 0 0 0.3631 2.5350 -5.7097 C 0 0 0.2957 1.5115 -4.7757 C 0 0 0.8924 3.6707 -5.1448 N 0 0 1.1441 3.3455 -3.8947 C 0 0 0.7925 2.0507 -3.6196 N 0 0 -0.0626 3.2243 -8.0076 N 0 0 0.1562 -2.8587 -0.1102 P 0 0 -0.2957 -1.7182 0.9391 O 0 0 -0.4161 -1.7527 2.5480 P 0 0 -0.8797 -0.2610 2.9563 O 0 0 -0.0453 1.1226 2.9766 P 0 0 1.6913 2.2911 -0.3457 C 0 0 3 0 0 0 0.6006 2.2667 -1.2835 O 0 0 2.4665 1.0048 -0.5906 C 0 0 3 0 0 0 0.9423 1.3615 -2.3511 C 0 0 3 0 0 0 2.3632 0.8748 -2.0952 C 0 0 3 0 0 0 1.1564 2.4541 1.0700 C 0 0 0.3803 1.3176 1.4287 O 0 0 -1.1898 2.2423 3.2023 O 0 0 1.0855 1.1640 3.9622 O 0 0 -1.7411 -2.6418 2.8080 O 0 0 0.8109 -2.2425 3.2604 O 0 0 1.7609 -2.9222 0.0682 O 0 0 -0.5586 -4.1704 0.0248 O 0 0 -0.0288 -2.1341 -1.5429 O 0 0 2.5207 -0.4690 -2.5149 O 0 0 3.8083 1.0999 -0.1522 O 0 0 -0.9544 -0.8732 -6.5040 H 0 0 1.5785 4.0020 -3.1531 H 0 0 -0.3978 2.9917 -8.9323 H 0 0 0.2888 4.1538 -7.8214 H 0 0 2.3077 3.1678 -0.5828 H 0 0 2.0119 0.1359 -0.1019 H 0 0 0.2139 0.5434 -2.3297 H 0 0 3.1195 1.4821 -2.6069 H 0 0 0.5110 3.3359 1.1346 H 0 0 1.9855 2.5638 1.7763 H 0 0 -1.5546 2.3710 4.1037 H 0 0 -2.5803 -2.3784 2.3739 H 0 0 2.1329 -3.3929 0.8441 H 0 0 0.1117 -2.6568 -2.3608 H 0 0 3.3963 -0.7669 -2.2145 H 0 0 4.2207 1.8608 -0.5952 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 5 > 0.477089999999999 > -14.88601 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7996 3.1974 -0.5607 N 0 0 5.8834 1.9985 0.0631 C 0 0 4.6137 3.5586 -1.1300 C 0 0 4.9284 1.0609 0.2173 N 0 0 3.5509 2.6489 -1.0250 C 0 0 3.7798 1.4562 -0.3537 C 0 0 2.2556 2.7088 -1.4793 N 0 0 1.7057 1.5788 -1.0905 C 0 0 2.5867 0.7873 -0.4007 N 0 0 4.4774 4.7717 -1.7779 N 0 0 -5.4396 2.2116 1.8564 P 0 0 -4.7338 0.7870 2.1383 O 0 0 -4.2641 -0.4030 1.1546 P 0 0 -3.6774 -1.5085 2.1758 O 0 0 -3.0785 -2.9867 1.9160 P 0 0 0.1536 -1.3734 0.4463 C 0 0 3 0 0 0 1.0876 -0.4060 0.9456 O 0 0 0.9975 -2.4454 -0.2249 C 0 0 3 0 0 0 2.3016 -0.5124 0.1785 C 0 0 3 0 0 0 2.0911 -1.6108 -0.8584 C 0 0 3 0 0 0 -0.7112 -1.8837 1.5873 C 0 0 -1.7239 -2.7329 1.0699 O 0 0 -2.5562 -3.4378 3.3788 O 0 0 -4.0467 -3.9416 1.2808 O 0 0 -5.6546 -1.0614 0.6586 O 0 0 -3.3255 0.0017 0.0567 O 0 0 -4.4483 2.9250 0.7983 O 0 0 -5.7301 3.0101 3.0931 O 0 0 -6.7350 1.8297 0.9691 O 0 0 3.2800 -2.3611 -1.0398 O 0 0 0.2725 -3.1606 -1.2066 O 0 0 6.8492 1.7639 0.4973 H 0 0 0.6825 1.2836 -1.2791 H 0 0 3.5972 5.0360 -2.1993 H 0 0 5.2667 5.4010 -1.8317 H 0 0 -0.4895 -0.8836 -0.2968 H 0 0 1.4197 -3.1593 0.4925 H 0 0 3.1103 -0.7566 0.8766 H 0 0 1.7847 -1.2228 -1.8371 H 0 0 -1.1575 -1.0368 2.1198 H 0 0 -0.1121 -2.4401 2.3163 H 0 0 -2.2740 -4.3673 3.5145 H 0 0 -6.1728 -0.6056 -0.0384 H 0 0 -4.6076 3.8622 0.5568 H 0 0 -7.3951 2.5269 0.7684 H 0 0 3.0647 -3.1119 -1.6191 H 0 0 -0.4727 -3.5965 -0.7591 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 6 > 0.501749999999999 > -14.86135 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 6.1539 -0.4345 N 0 0 3.2891 5.3231 -1.3757 C 0 0 2.0374 5.6216 0.5777 C 0 0 3.1666 3.9852 -1.4720 N 0 0 1.8489 4.2312 0.5694 C 0 0 2.4298 3.5038 -0.4587 C 0 0 1.1645 3.3990 1.4218 N 0 0 1.3227 2.1914 0.9225 C 0 0 2.0838 2.2002 -0.2154 N 0 0 1.4982 6.4293 1.5613 N 0 0 -5.2565 -3.8457 1.0598 P 0 0 -3.6601 -3.8622 1.2998 O 0 0 -2.6090 -2.7031 1.6950 P 0 0 -1.1837 -3.4619 1.6472 O 0 0 -0.4044 -4.2092 0.4453 P 0 0 1.6612 -1.1242 -0.8625 C 0 0 3 0 0 0 2.4688 -0.1236 -0.2224 O 0 0 0.6747 -0.3654 -1.7453 C 0 0 3 0 0 0 2.4617 1.0620 -1.0380 C 0 0 3 0 0 0 1.5074 0.8139 -2.2069 C 0 0 3 0 0 0 1.0578 -2.0347 0.1953 C 0 0 0.2432 -3.0136 -0.4313 O 0 0 0.8602 -4.8894 1.1907 O 0 0 -1.2495 -5.1740 -0.3346 O 0 0 -2.5751 -1.7525 0.3884 O 0 0 -2.8913 -1.9930 2.9860 O 0 0 -5.8350 -3.1477 2.3975 O 0 0 -5.8453 -5.1874 0.7371 O 0 0 -5.4620 -2.7167 -0.0779 O 0 0 2.2819 0.4421 -3.3442 O 0 0 -0.4307 0.1250 -0.9988 O 0 0 3.8720 5.8009 -2.1556 H 0 0 0.9081 1.2860 1.3442 H 0 0 0.9460 6.0319 2.3093 H 0 0 1.6570 7.4271 1.5317 H 0 0 2.3282 -1.7124 -1.5066 H 0 0 0.2985 -0.9834 -2.5668 H 0 0 3.4922 1.2340 -1.3704 H 0 0 0.9159 1.6965 -2.4722 H 0 0 0.4657 -1.4641 0.9188 H 0 0 1.8601 -2.5238 0.7585 H 0 0 1.4109 -5.5326 0.6956 H 0 0 -3.3104 -1.1195 0.2449 H 0 0 -6.8055 -3.1225 2.5375 H 0 0 -6.3524 -2.5982 -0.4721 H 0 0 1.6606 0.2351 -4.0631 H 0 0 -0.9853 -0.6375 -0.7616 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 7 > 0.52745 > -14.83565 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4889 4.4730 1.0312 N 0 0 -0.7363 3.8879 1.9928 C 0 0 -1.5817 3.8666 -0.1876 C 0 0 -0.0308 2.7421 1.9300 N 0 0 -0.8797 2.6636 -0.3583 C 0 0 -0.1503 2.1793 0.7175 C 0 0 -0.7680 1.8195 -1.4360 N 0 0 0.0089 0.8403 -1.0244 C 0 0 0.4068 1.0086 0.2751 N 0 0 -2.3406 4.4226 -1.2002 N 0 0 -3.8909 0.1845 0.4103 P 0 0 -2.7004 -0.8799 0.1915 O 0 0 -2.5790 -2.1657 -0.7754 P 0 0 -1.1056 -2.7421 -0.4803 O 0 0 -0.3224 -4.0628 -0.9669 P 0 0 2.2338 -1.8724 0.3305 C 0 0 3 0 0 0 0.9840 -1.2332 0.6437 O 0 0 3.2074 -0.7425 0.0111 C 0 0 3 0 0 0 1.2357 0.1148 1.0664 C 0 0 3 0 0 0 2.7353 0.3702 0.9256 C 0 0 3 0 0 0 2.0104 -2.8731 -0.7960 C 0 0 1.1607 -3.9215 -0.3327 O 0 0 -0.9911 -5.2432 -0.0874 O 0 0 -0.3542 -4.3022 -2.4488 O 0 0 -3.5610 -3.2520 -0.0916 O 0 0 -2.8629 -1.8887 -2.2228 O 0 0 -3.3824 1.0701 1.6637 O 0 0 -4.2514 0.9894 -0.8040 O 0 0 -5.1097 -0.6730 1.0335 O 0 0 3.3577 0.2100 2.1979 O 0 0 3.0788 -0.3316 -1.3440 O 0 0 -0.6980 4.4137 2.9407 H 0 0 0.3032 -0.0110 -1.6225 H 0 0 -2.8338 5.2896 -1.0371 H 0 0 -2.4102 3.9690 -2.1011 H 0 0 2.5420 -2.3948 1.2448 H 0 0 4.2432 -1.0527 0.1823 H 0 0 0.8968 0.1943 2.1057 H 0 0 2.9735 1.3723 0.5542 H 0 0 1.5516 -2.3962 -1.6687 H 0 0 2.9579 -3.3252 -1.1041 H 0 0 -1.0037 -5.1565 0.8894 H 0 0 -3.4299 -3.4801 0.8532 H 0 0 -3.1319 0.6146 2.4953 H 0 0 -5.6640 -1.2141 0.4319 H 0 0 3.0149 0.9105 2.7790 H 0 0 3.6831 0.4179 -1.4802 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 8 > 0.660039999999999 > -14.70306 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6123 0.8285 -1.8126 N 0 0 1.4543 0.1388 -1.9288 C 0 0 3.2465 0.8422 -0.6055 C 0 0 0.7999 -0.5688 -0.9898 N 0 0 2.6418 0.1331 0.4442 C 0 0 1.4500 -0.5284 0.1825 C 0 0 3.0161 -0.0425 1.7539 N 0 0 2.0703 -0.7891 2.2807 C 0 0 1.0952 -1.1102 1.3698 N 0 0 4.4315 1.5334 -0.4362 N 0 0 0.5676 3.5162 1.5594 P 0 0 -0.3853 2.4096 0.8696 O 0 0 -1.3968 2.5207 -0.3838 P 0 0 -2.1008 1.0701 -0.4151 O 0 0 -3.3160 0.4825 -1.2990 P 0 0 -1.8293 -2.4770 0.2419 C 0 0 3 0 0 0 -1.2060 -1.3955 0.9574 O 0 0 -0.7342 -3.5089 0.0369 C 0 0 3 0 0 0 -0.0725 -1.9160 1.6784 C 0 0 3 0 0 0 0.0261 -3.4040 1.3415 C 0 0 3 0 0 0 -2.4255 -1.9724 -1.0643 C 0 0 -3.4657 -1.0426 -0.7758 O 0 0 -4.6197 1.2078 -0.6757 O 0 0 -3.1629 0.6324 -2.7843 O 0 0 -2.5679 3.4920 0.1625 O 0 0 -0.7719 2.9461 -1.6793 O 0 0 1.6917 3.7966 0.4334 O 0 0 -0.1522 4.7323 2.0625 O 0 0 1.3600 2.6716 2.6857 O 0 0 1.3567 -3.8686 1.2283 O 0 0 -1.2834 -4.7990 -0.1541 O 0 0 0.9920 0.1615 -2.9096 H 0 0 2.0371 -1.1271 3.3076 H 0 0 4.8987 1.5443 0.4603 H 0 0 4.8339 2.0340 -1.2167 H 0 0 -2.6335 -2.8666 0.8796 H 0 0 -0.0908 -3.2731 -0.8183 H 0 0 -0.2776 -1.7816 2.7471 H 0 0 -0.4706 -3.9971 2.1196 H 0 0 -1.6653 -1.4924 -1.6882 H 0 0 -2.8645 -2.7971 -1.6340 H 0 0 -4.8076 2.1378 -0.9243 H 0 0 -2.4012 4.4577 0.2028 H 0 0 2.3497 4.5076 0.5865 H 0 0 1.9477 3.1476 3.3101 H 0 0 1.3207 -4.7961 0.9391 H 0 0 -0.5446 -5.4303 -0.1818 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 9 > 0.677159999999999 > -14.68594 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1834 -4.4290 3.4552 N 0 0 0.3045 -3.4451 3.7607 C 0 0 2.0410 -4.2405 2.4107 C 0 0 0.1374 -2.2494 3.1637 N 0 0 1.9476 -3.0230 1.7184 C 0 0 0.9973 -2.1059 2.1435 C 0 0 2.6496 -2.5283 0.6452 N 0 0 2.1396 -1.3357 0.4228 C 0 0 1.1324 -1.0355 1.3011 N 0 0 2.9580 -5.2145 2.0622 N 0 0 -2.5270 -1.3818 -1.5436 P 0 0 -3.1556 0.0491 -1.1415 O 0 0 -3.9515 1.1534 -2.0095 P 0 0 -2.9777 1.5068 -3.2433 O 0 0 -1.7625 2.5524 -3.4171 P 0 0 0.3912 1.9440 -0.1994 C 0 0 3 0 0 0 0.0189 0.5684 -0.0017 O 0 0 0.5396 2.5337 1.1929 C 0 0 3 0 0 0 0.3586 0.1908 1.3438 C 0 0 3 0 0 0 1.1090 1.3621 1.9622 C 0 0 3 0 0 0 -0.6756 2.6333 -1.0349 C 0 0 -0.6323 2.0998 -2.3544 O 0 0 -1.1197 2.1173 -4.8369 O 0 0 -2.1666 3.9970 -3.3491 O 0 0 -5.1384 0.3026 -2.7049 O 0 0 -4.4298 2.3420 -1.2272 O 0 0 -1.2399 -1.0060 -2.4466 O 0 0 -3.4827 -2.3319 -2.2048 O 0 0 -1.8722 -1.9452 -0.1789 O 0 0 0.8314 1.4862 3.3460 O 0 0 1.4306 3.6329 1.2090 O 0 0 -0.3523 -3.6491 4.5995 H 0 0 2.4596 -0.6527 -0.3524 H 0 0 2.9968 -6.0770 2.5882 H 0 0 3.5919 -5.0719 1.2876 H 0 0 1.3459 1.9501 -0.7408 H 0 0 -0.4193 2.8515 1.6202 H 0 0 -0.5783 -0.0209 1.8722 H 0 0 2.1963 1.2968 1.8352 H 0 0 -0.4911 3.7104 -1.0917 H 0 0 -1.6708 2.4587 -0.6166 H 0 0 -0.8417 1.1852 -4.9634 H 0 0 -4.9062 -0.4881 -3.2368 H 0 0 -0.5599 -0.4053 -2.0737 H 0 0 -2.4541 -2.3645 0.4900 H 0 0 1.1340 0.6695 3.7784 H 0 0 1.0496 4.3282 0.6463 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 10 > 0.8986 > -14.4645 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7369 0.9252 0.2879 N 0 0 4.2751 0.1378 1.2879 C 0 0 3.9406 1.1380 -0.7994 C 0 0 3.0915 -0.4986 1.3811 N 0 0 2.6830 0.5153 -0.8024 C 0 0 2.3409 -0.2623 0.2940 C 0 0 1.6635 0.5268 -1.7227 N 0 0 0.7193 -0.2240 -1.1966 C 0 0 1.0784 -0.7224 0.0273 N 0 0 4.3652 1.9375 -1.8438 N 0 0 0.5832 3.5915 0.5644 P 0 0 -0.5818 2.4823 0.4639 O 0 0 -2.0158 2.5001 -0.2750 P 0 0 -2.6338 1.0459 0.0308 O 0 0 -4.0679 0.3747 -0.2641 P 0 0 -1.8657 -2.3896 0.4666 C 0 0 3 0 0 0 -1.1017 -1.2021 0.7416 O 0 0 -0.8714 -3.3996 -0.0993 C 0 0 3 0 0 0 0.2786 -1.5557 0.9094 C 0 0 3 0 0 0 0.4073 -3.0530 0.6369 C 0 0 3 0 0 0 -3.0268 -2.0268 -0.4498 C 0 0 -3.9199 -1.1559 0.2429 O 0 0 -5.0329 1.0429 0.8479 O 0 0 -4.5546 0.5265 -1.6763 O 0 0 -2.9038 3.4952 0.6377 O 0 0 -1.9648 2.8635 -1.7302 O 0 0 1.6275 2.9502 1.6189 O 0 0 1.1982 3.9842 -0.7471 O 0 0 -0.0733 4.8143 1.3909 O 0 0 0.4241 -3.7532 1.8785 O 0 0 -0.6563 -3.2091 -1.4916 O 0 0 4.9500 0.0031 2.1263 H 0 0 -0.2381 -0.4287 -1.6554 H 0 0 5.2771 2.3714 -1.8026 H 0 0 3.7709 2.0966 -2.6461 H 0 0 -2.2452 -2.7335 1.4370 H 0 0 -1.2016 -4.4305 0.0643 H 0 0 0.5543 -1.2957 1.9378 H 0 0 1.3141 -3.3193 0.0835 H 0 0 -2.6753 -1.5317 -1.3613 H 0 0 -3.5892 -2.9215 -0.7333 H 0 0 -4.7799 0.9802 1.7934 H 0 0 -2.9797 3.3148 1.5988 H 0 0 1.3000 2.6722 2.5005 H 0 0 -0.6681 5.4373 0.9219 H 0 0 1.2338 -3.4906 2.3488 H 0 0 -1.4506 -3.5211 -1.9573 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 11 > 0.972009999999999 > -14.39109 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7982 3.9036 -1.5423 N 0 0 2.1756 3.5404 -0.3960 C 0 0 2.9516 2.9727 -2.5283 C 0 0 1.6577 2.3429 -0.0623 N 0 0 2.4429 1.6882 -2.2795 C 0 0 1.8243 1.4604 -1.0592 C 0 0 2.4387 0.5450 -3.0425 N 0 0 1.8340 -0.3596 -2.3017 C 0 0 1.4316 0.1490 -1.0959 N 0 0 3.5845 3.2943 -3.7146 N 0 0 -2.0901 2.4853 0.8762 P 0 0 -2.7711 1.0332 1.0292 O 0 0 -3.2735 0.1900 2.3090 P 0 0 -3.9224 -1.1391 1.6563 O 0 0 -3.3857 -2.1221 0.4928 P 0 0 0.1316 -2.8155 0.0637 C 0 0 3 0 0 0 -0.1095 -1.5656 -0.6077 O 0 0 0.8631 -2.4642 1.3512 C 0 0 3 0 0 0 0.7470 -0.5630 -0.0321 C 0 0 3 0 0 0 1.6962 -1.2789 0.9178 C 0 0 3 0 0 0 -1.1895 -3.5482 0.2662 C 0 0 -2.0431 -2.7792 1.1056 O 0 0 -4.4496 -3.3401 0.5140 O 0 0 -3.2287 -1.4604 -0.8462 O 0 0 -1.9033 -0.3529 2.9728 O 0 0 -4.1814 0.9254 3.2499 O 0 0 -0.8900 2.4846 1.9590 O 0 0 -1.6563 2.8319 -0.5185 O 0 0 -3.1590 3.5172 1.5113 O 0 0 2.0307 -0.4684 2.0310 O 0 0 1.6847 -3.5282 1.7949 O 0 0 2.0824 4.3195 0.3528 H 0 0 1.6641 -1.3886 -2.5883 H 0 0 3.9378 4.2309 -3.8558 H 0 0 3.6928 2.6023 -4.4436 H 0 0 0.7704 -3.4237 -0.5892 H 0 0 0.1903 -2.1828 2.1689 H 0 0 0.1065 0.1577 0.4887 H 0 0 2.6264 -1.6036 0.4357 H 0 0 -1.0251 -4.5160 0.7494 H 0 0 -1.6807 -3.7249 -0.6967 H 0 0 -4.6199 -3.8043 1.3609 H 0 0 -1.3780 0.2474 3.5429 H 0 0 -1.1019 2.3222 2.9024 H 0 0 -3.9229 3.8030 0.9665 H 0 0 2.4844 0.3217 1.6912 H 0 0 1.1044 -4.2825 1.9940 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 12 > 1.03679 > -14.32631 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8697 2.1491 -3.3909 N 0 0 3.1391 1.0122 -3.3106 C 0 0 3.9770 2.9384 -2.2831 C 0 0 2.4686 0.5157 -2.2539 N 0 0 3.3123 2.5087 -1.1242 C 0 0 2.5977 1.3210 -1.1883 C 0 0 3.2228 3.0596 0.1318 N 0 0 2.4696 2.2266 0.8175 C 0 0 2.0627 1.1593 0.0610 N 0 0 4.7125 4.1081 -2.3159 N 0 0 -2.4281 1.0213 2.8734 P 0 0 -3.6383 0.6316 1.8804 O 0 0 -4.8194 -0.4639 1.9833 P 0 0 -4.0484 -1.8814 1.9059 O 0 0 -3.3507 -2.6260 0.6537 P 0 0 0.1151 -1.5556 -0.7099 C 0 0 3 0 0 0 0.1689 -0.1466 -0.4242 O 0 0 0.8477 -2.2408 0.4332 C 0 0 3 0 0 0 1.2188 0.0794 0.5341 C 0 0 3 0 0 0 1.9479 -1.2431 0.7262 C 0 0 3 0 0 0 -1.3312 -1.9943 -0.8881 C 0 0 -2.0760 -1.7041 0.2883 O 0 0 -2.6887 -3.9401 1.3249 O 0 0 -4.2803 -2.9136 -0.4899 O 0 0 -5.2854 -0.3730 3.5284 O 0 0 -5.9239 -0.2860 0.9835 O 0 0 -1.5708 -0.3415 3.0039 O 0 0 -2.8668 1.6125 4.1816 O 0 0 -1.4814 1.9873 1.9902 O 0 0 2.4219 -1.3655 2.0557 O 0 0 1.3635 -3.4933 0.0235 O 0 0 3.0880 0.4238 -4.2202 H 0 0 2.1877 2.3449 1.8550 H 0 0 4.7947 4.6910 -1.4940 H 0 0 5.1768 4.3820 -3.1710 H 0 0 0.6432 -1.7242 -1.6571 H 0 0 0.2122 -2.3975 1.3119 H 0 0 0.7502 0.4162 1.4656 H 0 0 2.7981 -1.3685 0.0455 H 0 0 -1.3811 -3.0655 -1.1104 H 0 0 -1.7962 -1.4404 -1.7097 H 0 0 -2.0788 -3.8258 2.0845 H 0 0 -6.0812 -0.8706 3.8129 H 0 0 -1.2678 -0.7877 2.1853 H 0 0 -0.7382 2.4535 2.4287 H 0 0 2.7927 -2.2591 2.1525 H 0 0 1.9058 -3.8391 0.7527 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 13 > 1.06177 > -14.30133 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8599 3.8855 2.3668 N 0 0 0.3903 3.4641 2.6719 C 0 0 -1.5033 3.3152 1.3072 C 0 0 1.1342 2.5217 2.0614 N 0 0 -0.8125 2.3183 0.6009 C 0 0 0.4647 1.9866 1.0289 C 0 0 -1.1658 1.5645 -0.4929 N 0 0 -0.1256 0.7932 -0.7279 C 0 0 0.8854 1.0059 0.1714 N 0 0 -2.7792 3.7136 0.9549 N 0 0 6.4926 -7.2154 -1.2415 P 0 0 5.9639 -6.7151 -2.6819 O 0 0 4.4668 -6.5919 -3.2757 P 0 0 3.7786 -5.4905 -2.3197 O 0 0 2.3436 -4.7540 -2.3904 P 0 0 2.8780 -1.3923 -1.1947 C 0 0 3 0 0 0 1.9921 -1.0507 -0.1132 O 0 0 3.9576 -0.3249 -1.1908 C 0 0 3 0 0 0 2.1762 0.3424 0.2004 C 0 0 3 0 0 0 3.1653 0.9068 -0.8108 C 0 0 3 0 0 0 3.4252 -2.7956 -0.9837 C 0 0 2.3629 -3.7331 -1.1362 O 0 0 2.4707 -3.7963 -3.6877 O 0 0 1.1706 -5.6899 -2.4208 O 0 0 4.6917 -5.8031 -4.6685 O 0 0 3.7285 -7.8922 -3.3954 O 0 0 8.0921 -7.0033 -1.3321 O 0 0 6.0637 -8.6056 -0.8728 O 0 0 6.0169 -6.0691 -0.2073 O 0 0 3.9882 1.8920 -0.2109 O 0 0 4.5514 -0.2006 -2.4688 O 0 0 0.8533 3.9524 3.5225 H 0 0 -0.0507 0.0714 -1.5297 H 0 0 -3.2421 4.4375 1.4873 H 0 0 -3.2530 3.2896 0.1689 H 0 0 2.2896 -1.3614 -2.1206 H 0 0 4.7437 -0.5341 -0.4552 H 0 0 2.5570 0.3992 1.2270 H 0 0 2.6751 1.3553 -1.6833 H 0 0 3.8146 -2.9153 0.0325 H 0 0 4.2306 -3.0127 -1.6924 H 0 0 1.6697 -3.3343 -4.0145 H 0 0 3.9247 -5.6680 -5.2649 H 0 0 8.4397 -6.1189 -1.5750 H 0 0 6.1405 -6.2179 0.7543 H 0 0 4.6678 2.1398 -0.8605 H 0 0 5.1637 0.5538 -2.4347 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 14 > 1.06378 > -14.29932 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5508 -2.0795 3.1256 N 0 0 4.0737 -0.8884 2.6939 C 0 0 3.7481 -3.1789 3.0334 C 0 0 2.8698 -0.6072 2.1605 N 0 0 2.4677 -2.9923 2.4882 C 0 0 2.1128 -1.7126 2.0852 C 0 0 1.4366 -3.8728 2.2639 N 0 0 0.4740 -3.1454 1.7385 C 0 0 0.8352 -1.8301 1.6069 N 0 0 4.1897 -4.4162 3.4639 N 0 0 -3.5705 -0.2337 -1.4421 P 0 0 -3.8006 1.3579 -1.5515 O 0 0 -3.7822 2.3775 -2.8008 P 0 0 -2.3289 2.1847 -3.4763 O 0 0 -0.8690 2.6761 -2.9927 P 0 0 0.6239 1.3581 0.4060 C 0 0 3 0 0 0 0.7195 -0.0413 0.0825 O 0 0 -0.5944 1.4875 1.3075 C 0 0 3 0 0 0 -0.0166 -0.7837 1.0724 C 0 0 3 0 0 0 -0.5003 0.2132 2.1188 C 0 0 3 0 0 0 0.5751 2.1840 -0.8718 C 0 0 -0.6277 1.9214 -1.5838 O 0 0 0.1309 1.9190 -4.0139 O 0 0 -0.7036 4.1680 -2.9532 O 0 0 -4.7847 1.7035 -3.8747 O 0 0 -4.1186 3.7981 -2.4513 O 0 0 -3.7182 -0.5315 0.1401 O 0 0 -2.2887 -0.7360 -2.0400 O 0 0 -4.9044 -0.8996 -2.0642 O 0 0 -1.7672 -0.1494 2.6388 O 0 0 -0.5155 2.6292 2.1395 O 0 0 4.7538 -0.0491 2.7917 H 0 0 -0.4975 -3.5139 1.4380 H 0 0 5.1182 -4.5089 3.8530 H 0 0 3.5922 -5.2290 3.3956 H 0 0 1.5358 1.6326 0.9514 H 0 0 -1.5404 1.5219 0.7552 H 0 0 -0.8548 -1.2719 0.5613 H 0 0 0.1910 0.3327 2.9613 H 0 0 1.4199 1.9266 -1.5192 H 0 0 0.6174 3.2520 -0.6361 H 0 0 0.0644 0.9447 -4.1050 H 0 0 -4.6034 0.7932 -4.1899 H 0 0 -4.5350 -0.2454 0.6016 H 0 0 -4.9818 -0.9965 -3.0368 H 0 0 -1.6681 -1.0156 3.0694 H 0 0 -0.5078 3.4116 1.5623 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 15 > 1.13477 > -14.22833 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7042 4.7033 -1.8943 N 0 0 1.6468 3.7813 -1.5861 C 0 0 -0.5926 4.2979 -2.0202 C 0 0 1.4948 2.4602 -1.3736 N 0 0 -0.8592 2.9350 -1.8171 C 0 0 0.2074 2.1047 -1.5045 C 0 0 -2.0307 2.2180 -1.8683 N 0 0 -1.6858 0.9789 -1.5907 C 0 0 -0.3415 0.8597 -1.3569 N 0 0 -1.5904 5.2015 -2.3339 N 0 0 -1.0678 1.0027 3.1126 P 0 0 0.4277 0.7913 3.6799 O 0 0 1.8068 0.3355 2.9754 P 0 0 1.4163 -1.0169 2.1890 O 0 0 1.1597 -2.5227 2.7054 P 0 0 -0.5365 -2.4222 -0.4103 C 0 0 3 0 0 0 -0.3885 -1.0526 -0.0013 O 0 0 0.5412 -2.6573 -1.4582 C 0 0 3 0 0 0 0.3690 -0.3536 -1.0054 C 0 0 3 0 0 0 0.5640 -1.3180 -2.1686 C 0 0 3 0 0 0 -0.4771 -3.3397 0.8049 C 0 0 0.8269 -3.3767 1.3737 O 0 0 2.6455 -3.0288 3.0984 O 0 0 0.1594 -2.6469 3.8180 O 0 0 1.9958 1.4177 1.7896 O 0 0 2.9771 0.2198 3.9069 O 0 0 -0.9332 2.1696 2.0038 O 0 0 -1.7345 -0.2490 2.6225 O 0 0 -1.8323 1.7329 4.3353 O 0 0 1.7925 -1.0953 -2.8384 O 0 0 0.2121 -3.7218 -2.3303 O 0 0 2.6597 4.1595 -1.4991 H 0 0 -2.3619 0.1359 -1.5443 H 0 0 -2.5506 4.8982 -2.4248 H 0 0 -1.3578 6.1754 -2.4719 H 0 0 -1.5352 -2.5170 -0.8559 H 0 0 1.5198 -2.8731 -1.0155 H 0 0 1.3240 -0.0638 -0.5534 H 0 0 -0.2372 -1.2517 -2.9137 H 0 0 -0.7297 -4.3634 0.5115 H 0 0 -1.1989 -3.0176 1.5625 H 0 0 3.3577 -2.9699 2.4267 H 0 0 2.8296 1.4152 1.2731 H 0 0 -1.7108 2.3874 1.4471 H 0 0 -1.4524 2.5576 4.7060 H 0 0 2.5117 -1.1606 -2.1874 H 0 0 -0.6482 -3.5267 -2.7391 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 16 > 1.19527 > -14.16783 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0524 -4.3382 2.9651 N 0 0 -3.6302 -3.1150 2.9068 C 0 0 -1.7509 -4.4674 2.5756 C 0 0 -3.0934 -1.9481 2.5020 N 0 0 -1.0962 -3.3057 2.1373 C 0 0 -1.8158 -2.1194 2.1284 C 0 0 0.1875 -3.0942 1.6934 N 0 0 0.2488 -1.8076 1.4229 C 0 0 -0.9421 -1.1747 1.6618 N 0 0 -1.1180 -5.6958 2.6182 N 0 0 -0.0175 -0.8191 -3.4503 P 0 0 1.4710 -0.2402 -3.2214 O 0 0 2.3776 0.7319 -4.1380 P 0 0 1.5807 2.1341 -4.1718 O 0 0 1.1275 3.1725 -3.0225 P 0 0 0.1804 1.8175 0.4926 C 0 0 3 0 0 0 -0.6503 0.6705 0.2333 O 0 0 -0.3072 2.3801 1.8164 C 0 0 3 0 0 0 -1.2253 0.2370 1.4808 C 0 0 3 0 0 0 -0.6415 1.1167 2.5792 C 0 0 3 0 0 0 0.0663 2.8076 -0.6551 C 0 0 0.6366 2.2153 -1.8160 O 0 0 2.5294 3.7702 -2.4800 O 0 0 0.1330 4.2069 -3.4620 O 0 0 3.6652 1.0338 -3.2086 O 0 0 2.7101 0.1749 -5.4917 O 0 0 0.1522 -1.8504 -4.6837 O 0 0 -1.0777 0.2220 -3.6633 O 0 0 -0.2834 -1.7902 -2.1874 O 0 0 -1.6010 1.3596 3.5929 O 0 0 0.6828 3.1527 2.4676 O 0 0 -4.6645 -3.0712 3.2309 H 0 0 1.1219 -1.2869 1.0537 H 0 0 -1.6267 -6.5096 2.9362 H 0 0 -0.1537 -5.7888 2.3285 H 0 0 1.2156 1.4599 0.5633 H 0 0 -1.2004 3.0045 1.6939 H 0 0 -2.3121 0.3527 1.3965 H 0 0 0.2475 0.6796 3.0488 H 0 0 0.5971 3.7359 -0.4202 H 0 0 -0.9809 3.0353 -0.8787 H 0 0 2.9844 4.4603 -3.0082 H 0 0 3.5256 1.3933 -2.3067 H 0 0 0.8146 -2.5702 -4.6127 H 0 0 -0.5664 -1.3914 -1.3375 H 0 0 -1.2223 2.0191 4.1989 H 0 0 1.4798 2.6052 2.5687 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 17 > 1.25111 > -14.11199 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7193 3.3853 -1.3619 N 0 0 0.9103 2.3014 -1.4126 C 0 0 2.9950 3.2287 -0.9046 C 0 0 1.1810 1.0306 -1.0587 N 0 0 3.3830 1.9355 -0.5203 C 0 0 2.4452 0.9178 -0.6222 C 0 0 4.5744 1.4487 -0.0385 N 0 0 4.3698 0.1615 0.1416 C 0 0 3.0951 -0.2102 -0.1966 N 0 0 3.8591 4.3053 -0.8335 N 0 0 -4.0397 3.2199 2.5349 P 0 0 -3.0247 1.9759 2.3786 O 0 0 -1.7786 1.7397 1.3810 P 0 0 -1.3108 0.2202 1.6540 O 0 0 -2.1522 -1.1493 1.8112 P 0 0 0.3302 -2.1927 0.0765 C 0 0 3 0 0 0 1.4178 -1.5419 0.7552 O 0 0 0.9668 -3.0240 -1.0269 C 0 0 3 0 0 0 2.5690 -1.5590 -0.1068 C 0 0 3 0 0 0 2.1346 -2.1555 -1.4399 C 0 0 3 0 0 0 -0.4619 -3.0388 1.0655 C 0 0 -1.0130 -2.2546 2.1176 O 0 0 -2.8696 -0.9726 3.2504 O 0 0 -3.0872 -1.4697 0.6822 O 0 0 -2.4686 1.6678 -0.0793 O 0 0 -0.6833 2.7587 1.5018 O 0 0 -4.9275 2.8197 3.8253 O 0 0 -4.8352 3.5679 1.3119 O 0 0 -3.1024 4.4120 3.0946 O 0 0 3.1802 -2.9265 -2.0073 O 0 0 0.0808 -3.2307 -2.1107 O 0 0 -0.0915 2.4830 -1.7858 H 0 0 5.1022 -0.5431 0.5116 H 0 0 3.5423 5.2208 -1.1228 H 0 0 4.8045 4.1863 -0.4952 H 0 0 -0.3110 -1.4097 -0.3445 H 0 0 1.3177 -4.0000 -0.6703 H 0 0 3.3327 -2.1789 0.3784 H 0 0 1.8345 -1.4030 -2.1772 H 0 0 0.1931 -3.7755 1.5422 H 0 0 -1.2719 -3.5807 0.5667 H 0 0 -3.6589 -0.3942 3.3179 H 0 0 -3.1904 1.0211 -0.2310 H 0 0 -5.6555 2.1715 3.7162 H 0 0 -2.5194 4.8900 2.4671 H 0 0 2.8168 -3.3804 -2.7868 H 0 0 -0.6853 -3.7251 -1.7733 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 18 > 1.51855 > -13.84455 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7302 1.3486 -1.9215 N 0 0 1.4497 0.9720 -1.7003 C 0 0 3.7307 0.4679 -1.6308 C 0 0 0.9889 -0.1941 -1.2111 N 0 0 3.3537 -0.7825 -1.1160 C 0 0 2.0002 -1.0313 -0.9365 C 0 0 4.1007 -1.8695 -0.7317 N 0 0 3.2224 -2.7591 -0.3223 C 0 0 1.9349 -2.2970 -0.4192 N 0 0 5.0546 0.8067 -1.8378 N 0 0 -1.3439 3.4222 4.3700 P 0 0 -0.5653 2.1874 3.6859 O 0 0 -0.3791 1.6889 2.1627 P 0 0 -1.8914 1.5278 1.6225 O 0 0 -2.4761 1.2761 0.1394 P 0 0 -1.4858 -2.5254 0.2468 C 0 0 3 0 0 0 -0.1536 -2.1708 0.6514 O 0 0 -1.3488 -3.0370 -1.1856 C 0 0 3 0 0 0 0.7609 -3.0512 -0.0175 C 0 0 3 0 0 0 0.0122 -3.7126 -1.1769 C 0 0 3 0 0 0 -2.4137 -1.3424 0.4947 C 0 0 -2.0091 -0.2149 -0.2696 O 0 0 -4.0717 1.1568 0.3765 O 0 0 -2.0875 2.3327 -0.8549 O 0 0 0.1649 3.0030 1.3949 O 0 0 0.4888 0.4744 2.0152 O 0 0 -2.8459 3.3189 3.7812 O 0 0 -1.2686 3.4753 5.8676 O 0 0 -0.7482 4.7282 3.6265 O 0 0 -0.1630 -5.0974 -0.8873 O 0 0 -1.3492 -1.9936 -2.1483 O 0 0 0.6948 1.7095 -1.9503 H 0 0 3.4576 -3.7452 0.0547 H 0 0 5.2854 1.7175 -2.2103 H 0 0 5.7944 0.1543 -1.6157 H 0 0 -1.7959 -3.3564 0.8942 H 0 0 -2.1681 -3.7172 -1.4385 H 0 0 1.0935 -3.7889 0.7235 H 0 0 0.5356 -3.6343 -2.1358 H 0 0 -2.3887 -1.0741 1.5560 H 0 0 -3.4407 -1.6005 0.2190 H 0 0 -4.4107 0.5211 1.0419 H 0 0 0.4571 2.9205 0.4625 H 0 0 -3.4653 2.6691 4.1761 H 0 0 0.1264 5.0739 3.9053 H 0 0 0.7212 -5.5011 -0.8566 H 0 0 -0.6969 -1.3279 -1.8732 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 19 > 1.5345 > -13.8286 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5907 4.1364 -3.1610 N 0 0 -0.8841 2.9440 -3.7311 C 0 0 0.1660 4.1505 -2.0259 C 0 0 -0.5310 1.7085 -3.3281 N 0 0 0.5906 2.9105 -1.5249 C 0 0 0.2063 1.7662 -2.2082 C 0 0 1.3561 2.5859 -0.4331 N 0 0 1.4344 1.2728 -0.4497 C 0 0 0.7277 0.7231 -1.4865 N 0 0 0.4927 5.3419 -1.4060 N 0 0 -1.5827 1.9358 2.0705 P 0 0 -0.5719 0.6922 2.2506 O 0 0 0.6044 0.4093 3.3189 P 0 0 1.3067 -0.9226 2.7387 O 0 0 0.9663 -2.4861 2.9568 P 0 0 0.1350 -2.2247 -0.1006 C 0 0 3 0 0 0 1.1790 -1.4722 -0.7363 O 0 0 -0.8596 -2.4934 -1.2093 C 0 0 3 0 0 0 0.5870 -0.6935 -1.7992 C 0 0 3 0 0 0 -0.8669 -1.1582 -1.9223 C 0 0 3 0 0 0 0.7022 -3.4879 0.5302 C 0 0 1.5642 -3.1866 1.6254 O 0 0 2.0210 -2.9245 4.1018 O 0 0 -0.4671 -2.8007 3.2714 O 0 0 1.6832 1.5695 2.9976 O 0 0 0.1627 0.3360 4.7503 O 0 0 -2.5013 1.4926 0.8170 O 0 0 -0.9282 3.2789 1.9378 O 0 0 -2.5820 1.7918 3.3330 O 0 0 -1.2449 -1.3351 -3.2780 O 0 0 -2.1326 -2.8212 -0.6878 O 0 0 -1.4853 2.9921 -4.6325 H 0 0 1.9838 0.6787 0.2673 H 0 0 1.0513 5.3490 -0.5634 H 0 0 0.1649 6.2147 -1.7963 H 0 0 -0.3141 -1.5888 0.6705 H 0 0 -0.5295 -3.2999 -1.8752 H 0 0 1.1678 -0.8675 -2.7124 H 0 0 -1.5815 -0.4679 -1.4582 H 0 0 -0.0952 -4.1478 0.8869 H 0 0 1.3031 -4.0424 -0.1980 H 0 0 1.8392 -2.6741 5.0325 H 0 0 2.4743 1.6530 3.5711 H 0 0 -2.1410 1.5870 -0.0903 H 0 0 -3.2471 2.4947 3.4929 H 0 0 -1.1614 -0.4727 -3.7191 H 0 0 -2.7511 -2.8653 -1.4369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 20 > 1.57747 > -13.78563 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7819 4.9130 0.8262 N 0 0 3.5156 4.5539 0.5083 C 0 0 5.7530 3.9545 0.8305 C 0 0 3.0425 3.3361 0.1806 N 0 0 5.3635 2.6473 0.5005 C 0 0 4.0278 2.4251 0.1990 C 0 0 6.0805 1.4783 0.4090 N 0 0 5.2011 0.5642 0.0580 C 0 0 3.9415 1.0862 -0.0730 N 0 0 7.0601 4.2718 1.1478 N 0 0 -4.8350 -3.8028 -0.7143 P 0 0 -3.6820 -2.7022 -0.9686 O 0 0 -3.0124 -1.6200 0.0247 P 0 0 -2.0463 -2.5083 0.9660 O 0 0 -0.8176 -3.4985 0.6187 P 0 0 2.4965 -1.9289 -0.8027 C 0 0 3 0 0 0 2.7403 -0.9189 0.1933 O 0 0 1.8915 -1.2013 -1.9948 C 0 0 3 0 0 0 2.7395 0.3676 -0.4530 C 0 0 3 0 0 0 2.6359 0.1159 -1.9517 C 0 0 3 0 0 0 1.6185 -3.0242 -0.2129 C 0 0 0.3496 -2.4871 0.1417 O 0 0 -0.3299 -3.9894 2.0806 O 0 0 -1.1522 -4.6037 -0.3395 O 0 0 -1.9806 -0.8218 -0.9303 O 0 0 -3.9820 -0.7490 0.7677 O 0 0 -4.2233 -4.7969 0.4021 O 0 0 -6.1752 -3.2246 -0.3644 O 0 0 -4.8140 -4.6901 -2.0648 O 0 0 1.9228 1.1477 -2.6114 O 0 0 2.1375 -1.8857 -3.2089 O 0 0 2.7854 5.3559 0.5199 H 0 0 5.4202 -0.4807 -0.1146 H 0 0 7.3004 5.2257 1.3802 H 0 0 7.7783 3.5602 1.1503 H 0 0 3.4659 -2.3684 -1.0705 H 0 0 0.8122 -1.0390 -1.9002 H 0 0 1.8799 0.9271 -0.0658 H 0 0 3.6159 0.0286 -2.4356 H 0 0 2.0786 -3.4296 0.6939 H 0 0 1.4780 -3.8336 -0.9362 H 0 0 0.3654 -4.6784 2.1416 H 0 0 -2.3296 -0.1285 -1.5299 H 0 0 -4.8021 -5.4866 0.7911 H 0 0 -3.9674 -5.0930 -2.3529 H 0 0 1.0487 1.2298 -2.1936 H 0 0 1.6970 -2.7506 -3.1518 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 21 > 1.61551 > -13.74759 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8325 4.3025 3.1660 N 0 0 3.5543 3.1661 3.0193 C 0 0 1.5904 4.3666 2.6047 C 0 0 3.2190 2.0324 2.3738 N 0 0 1.1451 3.2336 1.9065 C 0 0 1.9924 2.1379 1.8393 C 0 0 -0.0271 2.9776 1.2384 N 0 0 0.1035 1.7526 0.7745 C 0 0 1.3048 1.1945 1.1199 N 0 0 0.8152 5.5044 2.7264 N 0 0 -2.5322 1.0006 3.7333 P 0 0 -2.9436 0.6657 2.2062 O 0 0 -4.3803 0.3569 1.5354 P 0 0 -4.0379 0.0340 -0.0071 O 0 0 -3.2282 -1.1349 -0.7662 P 0 0 0.4864 -1.9801 0.2115 C 0 0 3 0 0 0 0.9694 -0.7023 -0.2416 O 0 0 0.5897 -1.9558 1.7340 C 0 0 3 0 0 0 1.8061 -0.1289 0.7786 C 0 0 3 0 0 0 1.8234 -1.1051 1.9557 C 0 0 3 0 0 0 -0.8856 -2.2404 -0.3969 C 0 0 -1.8137 -1.2405 0.0062 O 0 0 -4.0092 -2.4847 -0.3369 O 0 0 -3.1223 -0.9342 -2.2509 O 0 0 -4.7890 -1.0823 2.1476 O 0 0 -5.4115 1.4311 1.7227 O 0 0 -3.5225 2.2139 4.1358 O 0 0 -1.0774 1.2897 3.9568 O 0 0 -3.1159 -0.2496 4.5750 O 0 0 2.9920 -1.9142 1.8454 O 0 0 -0.5131 -1.3137 2.3524 O 0 0 4.5337 3.1713 3.4853 H 0 0 -0.6419 1.2328 0.1895 H 0 0 -0.1049 5.5486 2.3095 H 0 0 1.1720 6.3003 3.2371 H 0 0 1.1885 -2.7275 -0.1802 H 0 0 0.6774 -2.9661 2.1462 H 0 0 2.8016 0.0174 0.3429 H 0 0 1.8457 -0.6068 2.9303 H 0 0 -1.2643 -3.2190 -0.0861 H 0 0 -0.8111 -2.2194 -1.4893 H 0 0 -4.1333 -2.6768 0.6169 H 0 0 -5.1607 -1.1218 3.0544 H 0 0 -3.3921 2.6656 4.9966 H 0 0 -2.6162 -1.0936 4.5752 H 0 0 2.9676 -2.5598 2.5722 H 0 0 -1.3027 -1.8552 2.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 22 > 1.63986 > -13.72324 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1508 1.9730 4.1728 N 0 0 1.1776 2.0760 3.2964 C 0 0 -0.6060 0.8378 4.1643 C 0 0 1.5877 1.1869 2.3718 N 0 0 -0.2595 -0.1548 3.2347 C 0 0 0.8178 0.0874 2.3970 C 0 0 -0.8074 -1.3844 2.9677 N 0 0 -0.0844 -1.8766 1.9833 C 0 0 0.9157 -1.0266 1.5990 N 0 0 -1.6679 0.6875 5.0362 N 0 0 -3.5454 0.8200 -0.6159 P 0 0 -2.8450 2.2394 -0.9315 O 0 0 -1.3401 2.6162 -1.3754 P 0 0 -1.1734 1.9689 -2.8432 O 0 0 0.0982 1.8858 -3.8333 P 0 0 1.6583 -1.0435 -1.7749 C 0 0 3 0 0 0 1.5162 -0.3312 -0.5336 O 0 0 1.4350 -2.5063 -1.4158 C 0 0 3 0 0 0 1.9005 -1.2015 0.5477 C 0 0 3 0 0 0 2.0793 -2.6052 -0.0457 C 0 0 3 0 0 0 0.6865 -0.4662 -2.7920 C 0 0 1.1227 0.8466 -3.1363 O 0 0 -0.4756 1.0897 -5.1192 O 0 0 0.7046 3.2193 -4.1635 O 0 0 -1.4220 4.2035 -1.6703 O 0 0 -0.2808 2.2241 -0.3877 O 0 0 -3.2967 -0.0461 -1.9584 O 0 0 -4.9788 0.8920 -0.1790 O 0 0 -2.5521 0.1256 0.4533 O 0 0 3.4739 -2.8574 -0.2226 O 0 0 0.0508 -2.8199 -1.3287 O 0 0 1.7444 2.9994 3.3468 H 0 0 -0.2573 -2.8381 1.5215 H 0 0 -1.8875 1.4278 5.6885 H 0 0 -2.2294 -0.1531 5.0249 H 0 0 2.6926 -0.8827 -2.1051 H 0 0 1.8861 -3.1714 -2.1585 H 0 0 2.8509 -0.8297 0.9507 H 0 0 1.6782 -3.4148 0.5690 H 0 0 -0.3247 -0.4063 -2.3785 H 0 0 0.6730 -1.0732 -3.7021 H 0 0 -0.9222 0.2265 -4.9882 H 0 0 -2.0933 4.5334 -2.3047 H 0 0 -3.8724 0.1115 -2.7367 H 0 0 -2.5995 0.4030 1.3927 H 0 0 3.8773 -2.8876 0.6619 H 0 0 -0.3824 -2.1477 -0.7766 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 23 > 1.66534 > -13.69776 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8475 -4.0791 2.0358 N 0 0 0.1621 -3.1213 1.3678 C 0 0 2.0081 -3.7356 2.6647 C 0 0 0.4640 -1.8170 1.2196 N 0 0 2.4113 -2.3942 2.5744 C 0 0 1.6075 -1.5194 1.8565 C 0 0 3.5059 -1.7385 3.0847 N 0 0 3.3709 -0.4911 2.6895 C 0 0 2.2332 -0.3053 1.9482 N 0 0 2.7444 -4.6777 3.3587 N 0 0 -3.2082 -1.8859 -1.1950 P 0 0 -3.7022 -0.8873 -2.3606 O 0 0 -2.9211 0.2042 -3.2550 P 0 0 -2.3011 1.2525 -2.1983 O 0 0 -2.9915 2.4223 -1.3279 P 0 0 -0.1735 1.5598 0.3186 C 0 0 3 0 0 0 0.3968 1.1182 1.5631 O 0 0 0.9898 2.0392 -0.5377 C 0 0 3 0 0 0 1.8151 0.9632 1.3822 C 0 0 3 0 0 0 2.0919 1.0953 -0.1082 C 0 0 3 0 0 0 -1.2194 2.6279 0.6052 C 0 0 -1.7677 3.1712 -0.5845 O 0 0 -3.4422 3.4949 -2.4525 O 0 0 -4.1093 1.9686 -0.4341 O 0 0 -1.6227 -0.5958 -3.7923 O 0 0 -3.7505 0.8290 -4.3391 O 0 0 -2.8616 -0.9092 0.0449 O 0 0 -2.0888 -2.8069 -1.5846 O 0 0 -4.5504 -2.6401 -0.7058 O 0 0 3.3655 1.6648 -0.3543 O 0 0 0.7249 1.9099 -1.9216 O 0 0 -0.7539 -3.4513 0.8904 H 0 0 4.0591 0.3142 2.9079 H 0 0 2.4200 -5.6341 3.4016 H 0 0 3.6044 -4.4201 3.8239 H 0 0 -0.6548 0.6979 -0.1572 H 0 0 1.2643 3.0802 -0.3288 H 0 0 2.3087 1.7569 1.9569 H 0 0 2.0296 0.1427 -0.6481 H 0 0 -0.7709 3.4507 1.1735 H 0 0 -2.0158 2.2252 1.2414 H 0 0 -2.7692 3.8305 -3.0820 H 0 0 -1.0262 -1.0241 -3.1419 H 0 0 -3.5486 -0.2867 0.3652 H 0 0 -4.8920 -3.3905 -1.2370 H 0 0 4.0318 1.0570 0.0092 H 0 0 -0.0447 2.4685 -2.1245 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 24 > 1.69396 > -13.66914 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.4171 -2.9562 4.7130 N 0 0 -4.1805 -1.6335 4.5460 C 0 0 -3.7652 -3.8452 3.9086 C 0 0 -3.3612 -1.0289 3.6645 N 0 0 -2.8859 -3.3156 2.9508 C 0 0 -2.7442 -1.9369 2.8926 C 0 0 -2.0882 -3.9220 2.0095 N 0 0 -1.4731 -2.9351 1.3931 C 0 0 -1.8422 -1.7127 1.8871 N 0 0 -3.9701 -5.2057 4.0433 N 0 0 4.0279 3.2794 -2.9626 P 0 0 3.8406 2.1467 -4.0969 O 0 0 2.8484 0.8766 -4.1832 P 0 0 1.3668 1.5144 -4.1887 O 0 0 -0.0902 0.8227 -4.1317 P 0 0 0.1286 0.0664 -0.2837 C 0 0 3 0 0 0 -1.1905 -0.4198 0.0290 O 0 0 0.6095 0.7866 0.9665 C 0 0 3 0 0 0 -1.3499 -0.4162 1.4601 C 0 0 3 0 0 0 0.0017 -0.0591 2.0635 C 0 0 3 0 0 0 0.0613 0.9755 -1.5023 C 0 0 -0.2045 0.1778 -2.6525 O 0 0 -1.1037 2.0829 -4.1070 O 0 0 -0.3540 -0.1460 -5.2487 O 0 0 3.0420 0.3500 -5.6988 O 0 0 3.0808 -0.1664 -3.1290 O 0 0 2.5939 4.0248 -2.9129 O 0 0 5.1878 4.2060 -3.1849 O 0 0 4.0770 2.4745 -1.5626 O 0 0 -0.1397 0.6927 3.2559 O 0 0 2.0218 0.8325 1.0450 O 0 0 -4.7245 -0.9740 5.2132 H 0 0 -0.7571 -3.0488 0.5904 H 0 0 -4.6095 -5.5500 4.7465 H 0 0 -3.4832 -5.8605 3.4464 H 0 0 0.7521 -0.8080 -0.5089 H 0 0 0.2341 1.8154 1.0186 H 0 0 -2.1179 0.3277 1.7020 H 0 0 0.6224 -0.9362 2.2816 H 0 0 1.0113 1.4995 -1.6387 H 0 0 -0.7466 1.7065 -1.3987 H 0 0 -0.9771 2.7859 -3.4356 H 0 0 2.9114 0.9796 -6.4395 H 0 0 1.7855 3.4907 -2.7624 H 0 0 4.9162 2.0444 -1.2933 H 0 0 -0.6175 0.1372 3.8951 H 0 0 2.3588 -0.0783 0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 25 > 1.73864 > -13.62446 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6386 0.5798 0.0346 N 0 0 4.0605 -0.3675 0.8100 C 0 0 4.0770 0.8684 -1.1748 C 0 0 2.9605 -1.1036 0.5609 N 0 0 2.9231 0.1534 -1.5312 C 0 0 2.4377 -0.7858 -0.6341 C 0 0 2.1339 0.1983 -2.6535 N 0 0 1.1895 -0.6951 -2.4454 C 0 0 1.3123 -1.3044 -1.2260 N 0 0 4.6315 1.8260 -2.0030 N 0 0 0.3285 1.7674 3.7768 P 0 0 -0.0732 2.7801 2.5840 O 0 0 -0.6260 2.4781 1.0976 P 0 0 -2.0724 1.8096 1.3621 O 0 0 -3.0646 1.0326 0.3501 P 0 0 -1.2555 -2.4349 0.9236 C 0 0 3 0 0 0 0.0698 -1.9345 0.6530 O 0 0 -1.6590 -3.2662 -0.2907 C 0 0 3 0 0 0 0.4767 -2.3489 -0.6642 C 0 0 3 0 0 0 -0.8145 -2.6790 -1.4018 C 0 0 3 0 0 0 -2.1519 -1.2529 1.2871 C 0 0 -2.3725 -0.4174 0.1569 O 0 0 -4.3698 0.7395 1.2590 O 0 0 -3.3476 1.7719 -0.9250 O 0 0 -0.9953 3.9437 0.5254 O 0 0 0.2905 1.6717 0.2272 O 0 0 1.0454 2.7358 4.8547 O 0 0 -0.8015 0.9474 4.3251 O 0 0 1.5601 0.9218 3.1606 O 0 0 -0.6055 -3.6103 -2.4492 O 0 0 -3.0374 -3.2018 -0.5980 O 0 0 4.5491 -0.5566 1.7597 H 0 0 0.4021 -0.9305 -3.1477 H 0 0 4.2138 2.0376 -2.8990 H 0 0 5.4638 2.3191 -1.7098 H 0 0 -1.1793 -3.0838 1.8038 H 0 0 -1.3994 -4.3208 -0.1359 H 0 0 1.1182 -3.2342 -0.5660 H 0 0 -1.3049 -1.7976 -1.8284 H 0 0 -3.1206 -1.6096 1.6508 H 0 0 -1.6766 -0.6601 2.0747 H 0 0 -5.1740 0.3783 0.8291 H 0 0 -0.2727 4.5197 0.1967 H 0 0 1.3043 2.3652 5.7251 H 0 0 1.3680 0.2033 2.5207 H 0 0 -0.1753 -4.3985 -2.0764 H 0 0 -3.5236 -3.5551 0.1664 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 26 > 1.78805 > -13.57505 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.8361 1.2241 -1.8062 N 0 0 4.2889 -0.0004 -1.6266 C 0 0 4.1903 2.3100 -1.2931 C 0 0 3.1508 -0.3288 -0.9865 N 0 0 2.9879 2.0754 -0.6074 C 0 0 2.5439 0.7644 -0.4989 C 0 0 2.1149 2.9362 0.0124 N 0 0 1.1597 2.1678 0.4879 C 0 0 1.3711 0.8423 0.2028 N 0 0 4.7081 3.5820 -1.4505 N 0 0 8.4983 -2.9518 -1.8188 P 0 0 6.9341 -3.1609 -2.1580 O 0 0 5.7272 -3.7694 -1.2769 P 0 0 4.4643 -3.7805 -2.2807 O 0 0 2.9697 -4.3643 -2.1064 P 0 0 0.4762 -2.5320 0.3409 C 0 0 3 0 0 0 0.4996 -1.2795 -0.3656 O 0 0 1.2410 -2.2693 1.6347 C 0 0 3 0 0 0 0.4782 -0.2277 0.6144 C 0 0 3 0 0 0 0.8393 -0.8440 1.9693 C 0 0 3 0 0 0 0.9847 -3.6448 -0.5653 C 0 0 2.3190 -3.3960 -0.9861 O 0 0 2.2372 -3.9044 -3.4732 O 0 0 2.8896 -5.8331 -1.8097 O 0 0 6.1131 -5.3329 -1.1344 O 0 0 5.4867 -3.0661 0.0270 O 0 0 8.4849 -1.7934 -0.6909 O 0 0 9.2400 -4.1970 -1.4325 O 0 0 9.0670 -2.1893 -3.1253 O 0 0 -0.3243 -0.8740 2.7926 O 0 0 2.6490 -2.3332 1.4628 O 0 0 4.8430 -0.8260 -2.0587 H 0 0 0.2969 2.5097 1.0437 H 0 0 5.5762 3.7098 -1.9525 H 0 0 4.2262 4.3856 -1.0710 H 0 0 -0.5760 -2.7346 0.5811 H 0 0 0.9663 -2.9909 2.4101 H 0 0 -0.5364 0.1896 0.6134 H 0 0 1.6189 -0.2940 2.5070 H 0 0 0.9534 -4.6055 -0.0415 H 0 0 0.3531 -3.7078 -1.4579 H 0 0 2.4119 -4.4078 -4.2966 H 0 0 6.2853 -5.8544 -1.9471 H 0 0 9.3288 -1.5455 -0.2569 H 0 0 9.2541 -2.7111 -3.9344 H 0 0 -0.5812 0.0478 2.9666 H 0 0 2.8861 -1.7932 0.6903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 27 > 1.8236 > -13.5395 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7774 -4.3399 1.6952 N 0 0 -2.6024 -3.2776 1.5389 C 0 0 -0.4305 -4.1244 1.7273 C 0 0 -2.2833 -1.9762 1.4014 N 0 0 0.0082 -2.7977 1.5939 C 0 0 -0.9523 -1.8090 1.4362 C 0 0 1.2693 -2.2507 1.5862 N 0 0 1.0808 -0.9576 1.4307 C 0 0 -0.2474 -0.6412 1.3242 N 0 0 0.4516 -5.1768 1.8853 N 0 0 -0.0844 -2.3585 -2.8227 P 0 0 -0.1471 -0.7467 -2.7902 O 0 0 0.9329 0.3635 -3.2432 P 0 0 0.1451 1.7677 -3.1339 O 0 0 0.6640 3.2938 -3.0444 P 0 0 0.3183 2.6579 0.5981 C 0 0 3 0 0 0 -0.0799 1.3625 0.1115 O 0 0 -0.5641 2.9317 1.8059 C 0 0 3 0 0 0 -0.8075 0.6855 1.1522 C 0 0 3 0 0 0 -0.7149 1.5499 2.4025 C 0 0 3 0 0 0 0.1403 3.6894 -0.5056 C 0 0 1.1323 3.4839 -1.5080 O 0 0 2.0598 3.2767 -3.8614 O 0 0 -0.3194 4.3168 -3.5364 O 0 0 1.9753 0.4051 -2.0084 O 0 0 1.5667 0.1117 -4.5804 O 0 0 1.2098 -2.7196 -1.9245 O 0 0 -0.0601 -2.9600 -4.1978 O 0 0 -1.3235 -2.8389 -1.9053 O 0 0 -1.8941 1.4647 3.1833 O 0 0 0.0367 3.8418 2.7080 O 0 0 -3.6623 -3.5073 1.5220 H 0 0 1.8625 -0.2115 1.3867 H 0 0 0.0955 -6.1184 1.9786 H 0 0 1.4492 -5.0144 1.9053 H 0 0 1.3774 2.5907 0.8764 H 0 0 -1.5417 3.3362 1.5173 H 0 0 -1.8427 0.5734 0.8093 H 0 0 0.1387 1.2989 3.0433 H 0 0 0.2732 4.7039 -0.1178 H 0 0 -0.8584 3.6105 -0.9494 H 0 0 2.7575 2.6399 -3.5975 H 0 0 1.6321 0.5744 -1.1058 H 0 0 1.2700 -2.3649 -1.0130 H 0 0 -2.2251 -2.8454 -2.2910 H 0 0 -1.9919 0.5386 3.4632 H 0 0 0.9040 3.4868 2.9671 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 28 > 1.86298 > -13.50012 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6069 -1.0636 -3.3723 N 0 0 -2.9116 0.1084 -2.7665 C 0 0 -1.8736 -1.9854 -2.6838 C 0 0 -2.5858 0.5256 -1.5281 N 0 0 -1.4882 -1.6492 -1.3773 C 0 0 -1.8716 -0.4113 -0.8848 C 0 0 -0.7632 -2.3366 -0.4368 N 0 0 -0.7038 -1.5335 0.6046 C 0 0 -1.3582 -0.3526 0.3868 N 0 0 -1.5295 -3.1932 -3.2611 N 0 0 1.2646 0.9286 -3.0032 P 0 0 1.6929 -0.4703 -2.3211 O 0 0 2.8182 -0.7996 -1.2101 P 0 0 2.2931 -0.0161 0.0987 O 0 0 2.9302 0.1386 1.5733 P 0 0 -0.0300 2.4489 2.0691 C 0 0 3 0 0 0 -0.4998 1.7517 0.8933 O 0 0 -0.8481 1.9163 3.2424 C 0 0 3 0 0 0 -1.4868 0.7804 1.2803 C 0 0 3 0 0 0 -1.2692 0.5385 2.7685 C 0 0 3 0 0 0 1.4787 2.2360 2.1778 C 0 0 1.7863 0.8744 2.4453 O 0 0 2.9229 -1.3717 2.1506 O 0 0 4.2762 0.8031 1.6063 O 0 0 2.5456 -2.3540 -0.8608 O 0 0 4.2236 -0.4823 -1.6280 O 0 0 2.5995 1.4017 -3.7817 O 0 0 0.7057 1.9406 -2.0464 O 0 0 0.2613 0.5084 -4.1967 O 0 0 -2.4366 0.0812 3.4213 O 0 0 -1.9956 2.7548 3.3896 O 0 0 -3.4950 0.8040 -3.3601 H 0 0 -0.1950 -1.7686 1.5277 H 0 0 -1.8223 -3.3968 -4.2069 H 0 0 -0.9822 -3.8719 -2.7492 H 0 0 -0.2206 3.5155 1.9027 H 0 0 -0.3135 1.9159 4.1966 H 0 0 -2.4823 1.2096 1.1072 H 0 0 -0.4604 -0.1689 2.9700 H 0 0 1.8883 2.8369 2.9956 H 0 0 1.9643 2.5458 1.2457 H 0 0 2.0808 -1.8737 2.1594 H 0 0 3.1687 -2.8219 -0.2650 H 0 0 3.0193 0.7858 -4.4193 H 0 0 -0.2259 1.2115 -4.6766 H 0 0 -2.6909 -0.7618 3.0085 H 0 0 -2.5645 2.3467 4.0646 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 29 > 1.97579 > -13.38731 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6710 0.2463 5.2011 N 0 0 0.6990 -0.2458 4.3970 C 0 0 2.8834 0.5491 4.6532 C 0 0 0.7460 -0.4956 3.0741 N 0 0 3.0369 0.3249 3.2761 C 0 0 1.9530 -0.1856 2.5760 C 0 0 4.1056 0.5231 2.4351 N 0 0 3.6814 0.1450 1.2485 C 0 0 2.3845 -0.2961 1.2817 N 0 0 3.9069 1.0549 5.4327 N 0 0 0.4637 3.7022 -0.1707 P 0 0 -0.3897 2.3343 -0.1765 O 0 0 -1.8430 1.9924 -0.7887 P 0 0 -1.6170 2.0903 -2.3841 O 0 0 -1.4405 0.9923 -3.5523 P 0 0 1.9309 -0.2930 -2.1145 C 0 0 3 0 0 0 1.5945 0.2800 -0.8402 O 0 0 1.7431 -1.7950 -1.9609 C 0 0 3 0 0 0 1.6070 -0.7609 0.1504 C 0 0 3 0 0 0 2.1587 -2.0118 -0.5208 C 0 0 3 0 0 0 1.0780 0.3573 -3.1959 C 0 0 -0.2864 -0.0100 -3.0302 O 0 0 -2.7861 0.1016 -3.4357 O 0 0 -1.2103 1.5702 -4.9192 O 0 0 -1.9972 0.4079 -0.5060 O 0 0 -2.9667 2.8373 -0.2651 O 0 0 1.8621 3.2764 0.5195 O 0 0 -0.2141 4.8687 0.4870 O 0 0 0.8721 3.9481 -1.7140 O 0 0 1.5626 -3.1756 0.0252 O 0 0 2.5749 -2.4994 -2.8639 O 0 0 -0.2437 -0.4677 4.8856 H 0 0 4.2636 0.1705 0.3374 H 0 0 3.7566 1.2016 6.4216 H 0 0 4.8046 1.2784 5.0248 H 0 0 2.9832 -0.0515 -2.3118 H 0 0 0.7076 -2.1161 -2.1198 H 0 0 0.5740 -0.9090 0.4857 H 0 0 3.2465 -2.1092 -0.4284 H 0 0 1.3987 0.0282 -4.1890 H 0 0 1.1645 1.4472 -3.1366 H 0 0 -3.0086 -0.3087 -2.5730 H 0 0 -2.2347 0.1084 0.3972 H 0 0 2.3725 2.5339 0.1325 H 0 0 0.2077 4.3321 -2.3248 H 0 0 1.8624 -3.9339 -0.5045 H 0 0 2.5014 -3.4455 -2.6524 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 30 > 1.98187 > -13.38123 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5056 1.9910 -1.2001 N 0 0 1.2244 1.5894 -1.0305 C 0 0 3.5013 1.0658 -1.0883 C 0 0 0.7582 0.3584 -0.7477 N 0 0 3.1193 -0.2547 -0.8041 C 0 0 1.7664 -0.5219 -0.6494 C 0 0 3.8600 -1.4005 -0.6429 N 0 0 2.9778 -2.3458 -0.4005 C 0 0 1.6942 -1.8641 -0.3891 N 0 0 4.8254 1.4265 -1.2549 N 0 0 0.3048 2.2341 3.0950 P 0 0 -1.1508 2.8294 2.7341 O 0 0 -1.9088 3.0584 1.3285 P 0 0 -2.0075 1.5905 0.6712 O 0 0 -2.7871 1.0398 -0.6296 P 0 0 -1.7035 -2.5141 0.5293 C 0 0 3 0 0 0 -0.3822 -1.9660 0.7272 O 0 0 -1.6498 -3.3860 -0.7326 C 0 0 3 0 0 0 0.5193 -2.6696 -0.1376 C 0 0 3 0 0 0 -0.3020 -3.0725 -1.3568 C 0 0 3 0 0 0 -2.6940 -1.3564 0.4670 C 0 0 -2.4295 -0.5378 -0.6649 O 0 0 -4.3440 1.0760 -0.1931 O 0 0 -2.4796 1.7667 -1.9060 O 0 0 -3.4290 3.3798 1.7752 O 0 0 -1.2894 4.1011 0.4445 O 0 0 0.2558 0.7189 2.5358 O 0 0 0.6700 2.3500 4.5464 O 0 0 1.3215 2.9841 2.0890 O 0 0 -0.4505 -2.0070 -2.2864 O 0 0 -1.6512 -4.7599 -0.3473 O 0 0 0.4743 2.3652 -1.1347 H 0 0 3.2077 -3.3881 -0.2256 H 0 0 5.5615 0.7383 -1.1744 H 0 0 5.0594 2.3880 -1.4611 H 0 0 -1.9332 -3.1184 1.4150 H 0 0 -2.4958 -3.2229 -1.4077 H 0 0 0.8430 -3.5634 0.4120 H 0 0 0.1499 -3.9185 -1.8840 H 0 0 -3.7184 -1.7326 0.3854 H 0 0 -2.6138 -0.7566 1.3794 H 0 0 -4.8235 1.9312 -0.2227 H 0 0 -3.8962 2.7424 2.3561 H 0 0 0.0087 0.5655 1.5991 H 0 0 2.2867 2.8627 2.2120 H 0 0 -0.8179 -1.2397 -1.8157 H 0 0 -2.5080 -4.9417 0.0756 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 31 > 2.13497 > -13.22813 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1143 2.4740 2.3042 N 0 0 -0.3386 1.3678 2.3735 C 0 0 -0.9585 3.3155 1.2430 C 0 0 0.6076 0.9481 1.5133 N 0 0 0.0137 2.9722 0.2903 C 0 0 0.7375 1.8035 0.4874 C 0 0 0.4122 3.6017 -0.8632 N 0 0 1.3623 2.8383 -1.3560 C 0 0 1.5964 1.7323 -0.5768 N 0 0 -1.7315 4.4551 1.1240 N 0 0 -3.9944 0.5648 -0.5012 P 0 0 -3.7957 -0.9459 -1.0335 O 0 0 -2.4739 -1.8528 -1.2179 P 0 0 -1.8809 -2.0279 0.2721 O 0 0 -0.5714 -2.8031 0.8094 P 0 0 3.0216 -1.4426 -0.0798 C 0 0 3 0 0 0 2.9124 -0.0487 0.2772 O 0 0 2.9180 -1.5055 -1.6003 C 0 0 3 0 0 0 2.5867 0.7152 -0.8951 C 0 0 3 0 0 0 2.1094 -0.2746 -1.9440 C 0 0 3 0 0 0 1.9838 -2.2411 0.7094 C 0 0 0.6674 -1.9041 0.2925 O 0 0 -0.6142 -2.5336 2.4033 O 0 0 -0.5097 -4.2536 0.4268 O 0 0 -3.0691 -3.3158 -1.5627 O 0 0 -1.4958 -1.3290 -2.2282 O 0 0 -2.8990 1.4192 -1.3268 O 0 0 -5.4016 1.0748 -0.6147 O 0 0 -3.4131 0.5495 1.0053 O 0 0 2.4054 0.1896 -3.2501 O 0 0 2.3090 -2.6940 -2.0648 O 0 0 -0.5038 0.7357 3.2391 H 0 0 1.9119 3.0297 -2.2677 H 0 0 -1.6145 5.0780 0.3363 H 0 0 -2.4211 4.6676 1.8318 H 0 0 4.0156 -1.7790 0.2371 H 0 0 3.9178 -1.4427 -2.0477 H 0 0 3.4937 1.2458 -1.2114 H 0 0 1.0329 -0.4631 -1.8855 H 0 0 2.0670 -2.0116 1.7768 H 0 0 2.1422 -3.3150 0.5665 H 0 0 -0.6780 -1.6101 2.7259 H 0 0 -3.7183 -3.7195 -0.9483 H 0 0 -1.9591 1.1401 -1.2980 H 0 0 -3.5431 1.3398 1.5716 H 0 0 2.1561 -0.5135 -3.8737 H 0 0 2.2122 -2.6174 -3.0292 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 32 > 2.17349 > -13.18961 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0151 3.9593 -1.2465 N 0 0 -0.0025 2.8880 -0.4195 C 0 0 -0.0624 3.7489 -2.5924 C 0 0 -0.0895 1.5823 -0.7360 N 0 0 -0.1541 2.4176 -3.0280 C 0 0 -0.1594 1.4178 -2.0657 C 0 0 -0.2470 1.8764 -4.2879 N 0 0 -0.3077 0.5759 -4.0977 C 0 0 -0.2527 0.2465 -2.7688 N 0 0 -0.0504 4.8109 -3.4771 N 0 0 -1.7407 1.3946 3.1531 P 0 0 -0.6367 0.2309 2.9982 O 0 0 0.2876 -0.5285 4.0805 P 0 0 1.2568 -1.4348 3.1622 O 0 0 2.4519 -1.0669 2.1419 P 0 0 0.1723 -1.7895 -0.0673 C 0 0 3 0 0 0 0.7505 -1.2710 -1.2777 O 0 0 -1.1534 -2.4097 -0.4768 C 0 0 3 0 0 0 -0.3015 -1.1064 -2.2460 C 0 0 3 0 0 0 -1.6140 -1.4516 -1.5535 C 0 0 3 0 0 0 1.1296 -2.7807 0.5795 C 0 0 2.3613 -2.1782 0.9689 O 0 0 1.9602 0.2947 1.4206 O 0 0 3.8091 -0.9545 2.7742 O 0 0 1.2658 0.6320 4.6362 O 0 0 -0.4604 -1.2880 5.1360 O 0 0 -2.8809 0.7237 4.0811 O 0 0 -1.1993 2.6979 3.6634 O 0 0 -2.4400 1.4820 1.6996 O 0 0 -2.5179 -2.0886 -2.4397 O 0 0 -2.0740 -2.4451 0.5976 O 0 0 0.0617 3.1130 0.6397 H 0 0 -0.3915 -0.1687 -4.8778 H 0 0 0.0161 5.7553 -3.1228 H 0 0 -0.1078 4.6526 -4.4740 H 0 0 -0.0041 -0.9449 0.6046 H 0 0 -1.0394 -3.4238 -0.8785 H 0 0 -0.0912 -1.7890 -3.0784 H 0 0 -2.1199 -0.5816 -1.1181 H 0 0 1.3887 -3.5696 -0.1349 H 0 0 0.6782 -3.2611 1.4532 H 0 0 2.0786 1.1480 1.8893 H 0 0 0.9176 1.2696 5.2952 H 0 0 -3.2734 -0.1316 3.8049 H 0 0 -3.0708 2.2111 1.5197 H 0 0 -2.7130 -1.4616 -3.1569 H 0 0 -1.6958 -3.0127 1.2903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 33 > 2.23213 > -13.13097 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1401 -4.7820 1.5767 N 0 0 0.9829 -4.2161 1.1599 C 0 0 3.1842 -3.9697 1.9114 C 0 0 0.6879 -2.9099 1.0180 N 0 0 2.9799 -2.5856 1.7965 C 0 0 1.7398 -2.1472 1.3545 C 0 0 3.8079 -1.5174 2.0462 N 0 0 3.0896 -0.4524 1.7604 C 0 0 1.8293 -0.7813 1.3373 N 0 0 4.3846 -4.5024 2.3426 N 0 0 -4.0242 0.3775 -0.3978 P 0 0 -2.7190 -0.2717 -1.0895 O 0 0 -2.3573 -0.5057 -2.6460 P 0 0 -2.2685 0.9737 -3.2844 O 0 0 -1.2242 2.1890 -3.0950 P 0 0 0.7935 2.3704 0.2439 C 0 0 3 0 0 0 1.3253 1.0577 -0.0236 O 0 0 -0.2627 2.2023 1.3309 C 0 0 3 0 0 0 0.7850 0.1409 0.9406 C 0 0 3 0 0 0 0.2331 0.9845 2.0779 C 0 0 3 0 0 0 0.2520 2.9483 -1.0583 C 0 0 -0.7792 2.0998 -1.5469 O 0 0 0.0792 1.6894 -3.9126 O 0 0 -1.7496 3.5267 -3.5289 O 0 0 -0.8242 -1.0164 -2.5964 O 0 0 -3.2956 -1.4355 -3.3595 O 0 0 -3.7502 0.1966 1.1848 O 0 0 -5.3334 -0.1935 -0.8593 O 0 0 -3.8715 1.9694 -0.6257 O 0 0 -0.8347 0.3326 2.7413 O 0 0 -0.3153 3.3322 2.1838 O 0 0 0.1885 -4.9097 0.9070 H 0 0 3.4269 0.5722 1.8419 H 0 0 4.4890 -5.5057 2.4106 H 0 0 5.1576 -3.9001 2.5912 H 0 0 1.6211 2.9982 0.5953 H 0 0 -1.2680 2.0323 0.9313 H 0 0 -0.0076 -0.4345 0.4471 H 0 0 0.9884 1.2611 2.8226 H 0 0 1.0521 2.9991 -1.8043 H 0 0 -0.1589 3.9506 -0.9045 H 0 0 0.4654 0.8117 -3.7077 H 0 0 -0.1666 -0.4927 -2.0915 H 0 0 -2.9195 0.5464 1.5700 H 0 0 -4.1192 2.3489 -1.4953 H 0 0 -0.4800 -0.4837 3.1327 H 0 0 -0.5528 4.1005 1.6371 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 34 > 2.28616 > -13.07694 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3194 -0.4044 -3.2139 N 0 0 -4.6648 0.4945 -2.2621 C 0 0 -3.0995 -1.0103 -3.1324 C 0 0 -3.9542 0.9050 -1.1942 N 0 0 -2.2786 -0.6513 -2.0519 C 0 0 -2.7628 0.2883 -1.1533 C 0 0 -1.0220 -1.0690 -1.6837 N 0 0 -0.7476 -0.3999 -0.5840 C 0 0 -1.7671 0.4420 -0.2264 N 0 0 -2.7030 -1.9355 -4.0795 N 0 0 -0.9453 5.3736 8.7861 P 0 0 -0.0597 5.3401 7.4390 O 0 0 -0.4840 5.4592 5.8868 P 0 0 0.8749 5.1704 5.0663 O 0 0 1.8890 3.9141 5.0697 P 0 0 -0.0822 1.7214 2.4508 C 0 0 3 0 0 0 -0.5117 1.9278 1.0960 O 0 0 -1.3391 1.3877 3.2407 C 0 0 3 0 0 0 -1.8047 1.3165 0.9312 C 0 0 3 0 0 0 -2.1273 0.5861 2.2284 C 0 0 3 0 0 0 0.6495 2.9598 2.9474 C 0 0 1.1339 2.7346 4.2619 O 0 0 3.0804 4.3901 4.0844 O 0 0 2.3612 3.5140 6.4383 O 0 0 -1.3794 4.1374 5.6358 O 0 0 -1.1658 6.7465 5.5247 O 0 0 0.1598 5.3579 9.9661 O 0 0 -1.9750 4.2872 8.8956 O 0 0 -1.5420 6.8731 8.8559 O 0 0 -3.5131 0.6311 2.5206 O 0 0 -1.0579 0.6161 4.3926 O 0 0 -5.6457 0.9431 -2.3771 H 0 0 0.1652 -0.4866 -0.0104 H 0 0 -3.3236 -2.1659 -4.8434 H 0 0 -1.7989 -2.3837 -4.0169 H 0 0 0.6085 0.8679 2.4676 H 0 0 -1.8953 2.2828 3.5427 H 0 0 -2.5222 2.1185 0.7216 H 0 0 -1.8122 -0.4643 2.2243 H 0 0 -0.0133 3.8320 2.9355 H 0 0 1.4892 3.1813 2.2804 H 0 0 2.8599 4.7234 3.1890 H 0 0 -1.0026 3.2597 5.8581 H 0 0 0.8594 6.0454 9.9693 H 0 0 -2.3186 7.1001 8.3013 H 0 0 -3.9787 0.1819 1.7947 H 0 0 -0.4597 1.1371 4.9548 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 35 > 2.32348 > -13.03962 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3747 5.3763 -0.9205 N 0 0 1.4992 4.5673 -0.2787 C 0 0 3.2659 4.8178 -1.7892 C 0 0 1.3660 3.2301 -0.3689 N 0 0 3.2085 3.4258 -1.9574 C 0 0 2.2596 2.7208 -1.2314 C 0 0 3.9491 2.5737 -2.7381 N 0 0 3.4667 1.3754 -2.4883 C 0 0 2.4406 1.4075 -1.5818 N 0 0 4.1821 5.6009 -2.4660 N 0 0 6.7550 1.7668 -0.2041 P 0 0 6.6303 0.5408 -1.2467 O 0 0 7.6950 -0.0794 -2.2909 P 0 0 6.8565 -1.2352 -3.0468 O 0 0 6.0571 -2.5070 -2.4512 P 0 0 2.4696 -1.9285 -1.0256 C 0 0 3 0 0 0 2.6159 -0.6245 -0.4330 O 0 0 1.8238 -1.6987 -2.3852 C 0 0 3 0 0 0 1.6878 0.2784 -1.0668 C 0 0 3 0 0 0 0.8944 -0.5413 -2.0849 C 0 0 3 0 0 0 3.8224 -2.6252 -1.0791 C 0 0 4.7348 -1.8283 -1.8205 O 0 0 5.5005 -3.2496 -3.7752 O 0 0 6.8450 -3.3767 -1.5165 O 0 0 7.8367 1.0749 -3.4132 O 0 0 8.9875 -0.5281 -1.6755 O 0 0 6.7684 3.0766 -1.1498 O 0 0 7.8955 1.6640 0.7649 O 0 0 5.2923 1.8173 0.4822 O 0 0 0.5411 0.1712 -3.2532 O 0 0 1.1228 -2.8439 -2.8375 O 0 0 0.8140 5.0646 0.3993 H 0 0 3.8276 0.4615 -2.9360 H 0 0 4.8432 5.1835 -3.1070 H 0 0 4.1933 6.6005 -2.3157 H 0 0 1.8051 -2.5141 -0.3776 H 0 0 2.5460 -1.4296 -3.1617 H 0 0 1.0146 0.6556 -0.2894 H 0 0 -0.0312 -0.9162 -1.6302 H 0 0 4.2310 -2.7368 -0.0697 H 0 0 3.7308 -3.6147 -1.5386 H 0 0 6.1186 -3.7938 -4.3079 H 0 0 8.5101 0.9697 -4.1185 H 0 0 7.5950 3.3112 -1.6226 H 0 0 5.1397 2.4353 1.2283 H 0 0 -0.0034 0.9289 -2.9795 H 0 0 0.4707 -3.0908 -2.1600 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 36 > 2.34928 > -13.01382 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3911 3.5571 -2.3286 N 0 0 2.8440 2.3403 -2.0999 C 0 0 2.9357 4.6246 -1.6119 C 0 0 1.8724 2.0042 -1.2308 N 0 0 1.9154 4.3802 -0.6789 C 0 0 1.4497 3.0785 -0.5469 C 0 0 1.2521 5.2221 0.1805 N 0 0 0.4043 4.4511 0.8255 C 0 0 0.4856 3.1418 0.4228 N 0 0 3.4689 5.8858 -1.8028 N 0 0 -0.9734 -5.3836 2.3220 P 0 0 -2.3128 -5.1192 1.4639 O 0 0 -3.2954 -3.8401 1.4013 P 0 0 -2.5084 -2.7854 0.4665 O 0 0 -2.0902 -2.8136 -1.0924 P 0 0 -0.3843 -0.2228 0.5960 C 0 0 3 0 0 0 -0.5632 1.0695 -0.0136 O 0 0 0.6874 -0.0114 1.6589 C 0 0 3 0 0 0 -0.3118 2.0672 0.9906 C 0 0 3 0 0 0 0.3589 1.3736 2.1793 C 0 0 3 0 0 0 -0.0438 -1.2446 -0.4779 C 0 0 -1.1884 -1.4836 -1.2920 O 0 0 -1.0315 -4.0323 -1.1963 O 0 0 -3.2415 -2.9144 -2.0507 O 0 0 -4.5089 -4.3463 0.4600 O 0 0 -3.7210 -3.2978 2.7340 O 0 0 -0.4132 -6.8008 1.7862 O 0 0 -1.1734 -5.3326 3.8095 O 0 0 0.1061 -4.3176 1.7701 O 0 0 -0.5823 1.2547 3.2430 O 0 0 1.9913 0.0140 1.0929 O 0 0 3.2441 1.5283 -2.6973 H 0 0 -0.2842 4.7789 1.5927 H 0 0 4.2087 6.0187 -2.4787 H 0 0 3.1374 6.6733 -1.2623 H 0 0 -1.3411 -0.4713 1.0710 H 0 0 0.6559 -0.7867 2.4314 H 0 0 -1.2818 2.5015 1.2619 H 0 0 1.2347 1.9090 2.5615 H 0 0 0.7405 -0.8700 -1.1433 H 0 0 0.2989 -2.1804 -0.0304 H 0 0 -1.3718 -4.9508 -1.2481 H 0 0 -5.2018 -4.9219 0.8488 H 0 0 -0.2336 -6.9089 0.8280 H 0 0 0.3181 -4.3141 0.8127 H 0 0 -0.8070 2.1554 3.5331 H 0 0 2.2149 -0.8936 0.8261 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 37 > 2.41934 > -12.94376 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1104 4.2644 2.5863 N 0 0 0.6483 3.1905 2.9093 C 0 0 -0.3606 4.5172 1.2691 C 0 0 1.2231 2.2890 2.0905 N 0 0 0.1953 3.6334 0.3313 C 0 0 0.9548 2.5750 0.8067 C 0 0 0.1308 3.6003 -1.0396 N 0 0 0.8274 2.5398 -1.3907 C 0 0 1.3579 1.8883 -0.3110 N 0 0 -1.1324 5.5995 0.8899 N 0 0 -2.6327 0.2847 0.1017 P 0 0 -2.4064 -1.2885 -0.1698 O 0 0 -2.8884 -2.6076 0.6228 P 0 0 -2.1585 -3.8093 -0.1689 O 0 0 -0.6754 -4.4417 -0.1239 P 0 0 1.7596 -1.5023 -0.9732 C 0 0 3 0 0 0 1.2746 -0.4325 -0.1422 O 0 0 2.3639 -0.8026 -2.1813 C 0 0 3 0 0 0 2.1675 0.6857 -0.3035 C 0 0 3 0 0 0 3.0221 0.4111 -1.5496 C 0 0 3 0 0 0 0.6252 -2.4689 -1.2735 C 0 0 0.3175 -3.1671 -0.0706 O 0 0 -0.5724 -5.0353 1.3782 O 0 0 -0.3768 -5.4444 -1.2004 O 0 0 -2.0942 -2.5242 2.0279 O 0 0 -4.3756 -2.7635 0.7479 O 0 0 -4.2121 0.4044 0.4216 O 0 0 -2.1566 1.1698 -1.0126 O 0 0 -1.9310 0.5657 1.5289 O 0 0 4.3406 0.0494 -1.1397 O 0 0 1.3386 -0.3905 -3.0752 O 0 0 0.8138 3.0368 3.9701 H 0 0 0.9699 2.2081 -2.4092 H 0 0 -1.3191 5.7824 -0.0867 H 0 0 -1.5162 6.2122 1.5965 H 0 0 2.5423 -2.0130 -0.3966 H 0 0 3.0568 -1.4578 -2.7187 H 0 0 2.8007 0.7328 0.5909 H 0 0 3.1133 1.2628 -2.2296 H 0 0 0.9314 -3.1922 -2.0356 H 0 0 -0.2756 -1.9465 -1.6071 H 0 0 -0.9968 -5.8971 1.5759 H 0 0 -2.4215 -1.9130 2.7216 H 0 0 -4.5961 -0.1501 1.1335 H 0 0 -1.8373 1.4925 1.8359 H 0 0 4.7322 0.8262 -0.7048 H 0 0 1.7650 0.0917 -3.8040 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 38 > 2.4248 > -12.9383 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8623 -2.8228 -1.6595 N 0 0 -0.3332 -2.2667 -0.5452 C 0 0 -1.8763 -2.1710 -2.2969 C 0 0 -0.6655 -1.1099 0.0579 N 0 0 -2.3019 -0.9533 -1.7436 C 0 0 -1.6646 -0.4998 -0.5965 C 0 0 -3.2794 -0.0720 -2.1359 N 0 0 -3.2392 0.8976 -1.2484 C 0 0 -2.2736 0.6887 -0.2968 N 0 0 -2.4493 -2.6978 -3.4390 N 0 0 1.5623 1.0763 -3.0438 P 0 0 3.0724 0.8658 -2.5244 O 0 0 3.7198 -0.0382 -1.3573 P 0 0 2.7735 0.1946 -0.0709 O 0 0 2.8780 -0.3776 1.4363 P 0 0 -0.2453 1.7208 2.3202 C 0 0 3 0 0 0 -0.5722 1.7778 0.9209 O 0 0 -1.2525 0.7400 2.8965 C 0 0 3 0 0 0 -1.9980 1.5987 0.7995 C 0 0 3 0 0 0 -2.5220 1.1292 2.1591 C 0 0 3 0 0 0 1.2200 1.3491 2.4996 C 0 0 1.4491 0.0080 2.0871 O 0 0 2.7648 -1.9785 1.2410 O 0 0 4.0788 0.0741 2.2145 O 0 0 3.3852 -1.5544 -1.8066 O 0 0 5.1775 0.2230 -1.1110 O 0 0 1.7382 2.0051 -4.3561 O 0 0 0.6156 1.6412 -2.0260 O 0 0 1.1149 -0.3476 -3.6599 O 0 0 -3.1479 2.2303 2.8163 O 0 0 -1.3564 0.8501 4.3000 O 0 0 0.4656 -2.8311 -0.0777 H 0 0 -3.8784 1.7702 -1.2443 H 0 0 -2.1138 -3.5777 -3.8065 H 0 0 -3.2004 -2.2123 -3.9104 H 0 0 -0.3937 2.7249 2.7391 H 0 0 -0.9877 -0.2921 2.6437 H 0 0 -2.4160 2.5737 0.5211 H 0 0 -3.2507 0.3140 2.1141 H 0 0 1.5107 1.4303 3.5515 H 0 0 1.8489 2.0221 1.9065 H 0 0 3.5528 -2.4742 0.9324 H 0 0 2.4521 -1.8106 -1.9630 H 0 0 2.3332 1.7016 -5.0743 H 0 0 0.7760 -1.0421 -3.0570 H 0 0 -3.9333 2.4703 2.2953 H 0 0 -2.1028 0.2942 4.5816 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 39 > 2.48837 > -12.87473 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8670 5.4170 1.0986 N 0 0 1.9493 4.7317 1.5370 C 0 0 -0.0352 4.7754 0.3016 C 0 0 2.2895 3.4507 1.2968 N 0 0 0.2291 3.4334 -0.0116 C 0 0 1.3783 2.8571 0.5099 C 0 0 -0.4640 2.5251 -0.7724 N 0 0 0.2416 1.4169 -0.7079 C 0 0 1.3714 1.5655 0.0522 N 0 0 -1.1583 5.4295 -0.1689 N 0 0 -3.7393 1.1299 0.0099 P 0 0 -3.0330 -0.3157 -0.1025 O 0 0 -2.6276 -1.4063 1.0149 P 0 0 -1.9786 -2.6315 0.1909 O 0 0 -1.0337 -2.7092 -1.1147 P 0 0 2.2741 -1.7459 0.8125 C 0 0 3 0 0 0 1.7653 -0.4463 1.1841 O 0 0 3.3187 -1.5095 -0.2773 C 0 0 3 0 0 0 2.3658 0.5502 0.3403 C 0 0 3 0 0 0 2.9108 -0.1809 -0.8775 C 0 0 3 0 0 0 1.0930 -2.6456 0.4520 C 0 0 0.3897 -2.0993 -0.6542 O 0 0 -0.7446 -4.2926 -1.2770 O 0 0 -1.6056 -2.0622 -2.3430 O 0 0 -1.3704 -0.7276 1.7693 O 0 0 -3.7472 -1.8078 1.9311 O 0 0 -5.1692 0.8442 0.7058 O 0 0 -3.8224 1.8900 -1.2819 O 0 0 -2.9081 1.8905 1.1694 O 0 0 4.0149 0.4988 -1.4507 O 0 0 3.3560 -2.5402 -1.2448 O 0 0 2.6330 5.2908 2.1666 H 0 0 -0.0225 0.4868 -1.1900 H 0 0 -1.3147 6.3966 0.0801 H 0 0 -1.8262 4.9496 -0.7570 H 0 0 2.7630 -2.1696 1.6974 H 0 0 4.3166 -1.4393 0.1730 H 0 0 3.1754 1.0236 0.9084 H 0 0 2.1694 -0.3259 -1.6696 H 0 0 0.4099 -2.7163 1.3037 H 0 0 1.4357 -3.6535 0.1984 H 0 0 -1.4189 -4.8534 -1.7160 H 0 0 -0.5986 -0.4358 1.2404 H 0 0 -5.9074 0.5102 0.1531 H 0 0 -2.8212 1.4641 2.0483 H 0 0 4.6900 0.6217 -0.7620 H 0 0 3.9807 -2.2674 -1.9384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 40 > 2.54128 > -12.82182 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2440 2.9475 -0.7079 N 0 0 2.4051 2.8008 0.3450 C 0 0 3.2685 1.9773 -1.6672 C 0 0 1.5485 1.7946 0.6049 N 0 0 2.4105 0.8814 -1.4899 C 0 0 1.6051 0.8647 -0.3613 C 0 0 2.1959 -0.2418 -2.2512 N 0 0 1.2818 -0.9290 -1.5989 C 0 0 0.8917 -0.3024 -0.4464 N 0 0 4.1068 2.0830 -2.7609 N 0 0 2.8516 -9.8275 1.1031 P 0 0 1.8452 -8.5828 0.9035 O 0 0 1.6469 -7.5558 -0.3247 P 0 0 0.5494 -6.4987 0.2038 O 0 0 -1.0137 -6.6826 0.5676 P 0 0 -1.0678 -2.8444 0.8369 C 0 0 3 0 0 0 -0.9367 -1.7485 -0.0790 O 0 0 0.2187 -2.8500 1.6567 C 0 0 3 0 0 0 -0.0919 -0.7530 0.5254 C 0 0 3 0 0 0 0.5311 -1.3717 1.7805 C 0 0 3 0 0 0 -1.3659 -4.1199 0.0661 C 0 0 -1.5019 -5.1977 0.9790 O 0 0 -1.7097 -6.9503 -0.8676 O 0 0 -1.2851 -7.7391 1.5987 O 0 0 3.0164 -6.6966 -0.3306 O 0 0 1.3121 -8.2030 -1.6366 O 0 0 4.3081 -9.1356 1.2099 O 0 0 2.7360 -10.8925 0.0518 O 0 0 2.5638 -10.3399 2.6079 O 0 0 -0.1319 -0.8558 2.9320 O 0 0 1.2779 -3.5092 0.9738 O 0 0 2.4276 3.6021 1.0757 H 0 0 0.8752 -1.8788 -1.9186 H 0 0 4.7072 2.8909 -2.8544 H 0 0 4.1222 1.3632 -3.4708 H 0 0 -1.9108 -2.6141 1.5017 H 0 0 0.0778 -3.3486 2.6206 H 0 0 -0.7248 0.1121 0.7570 H 0 0 1.6018 -1.1682 1.8870 H 0 0 -2.3043 -4.0129 -0.4892 H 0 0 -0.5880 -4.3235 -0.6782 H 0 0 -2.6513 -7.2238 -0.8930 H 0 0 3.2927 -6.2415 0.4931 H 0 0 4.4495 -8.4301 1.8764 H 0 0 2.9784 -11.1752 2.9117 H 0 0 0.0568 0.0975 2.9722 H 0 0 1.3739 -3.1087 0.0943 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 41 > 2.56037 > -12.80273 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3386 5.7268 -1.8984 N 0 0 0.0012 4.7964 -2.8218 C 0 0 -0.6719 5.3124 -0.6420 C 0 0 0.0649 3.4579 -2.6849 N 0 0 -0.6397 3.9311 -0.3953 C 0 0 -0.2724 3.0937 -1.4380 C 0 0 -0.9130 3.2002 0.7352 N 0 0 -0.7136 1.9461 0.3888 C 0 0 -0.3186 1.8262 -0.9162 N 0 0 -1.0222 6.2249 0.3350 N 0 0 2.5177 1.2742 3.0610 P 0 0 1.0531 0.6439 3.3162 O 0 0 0.4808 -0.2073 4.5648 P 0 0 -0.9481 -0.7476 4.0446 O 0 0 -1.3896 -1.8048 2.9081 P 0 0 0.1156 -1.5305 -0.6945 C 0 0 3 0 0 0 -0.7804 -0.4770 -1.0963 O 0 0 1.4562 -0.8528 -0.4575 C 0 0 3 0 0 0 0.0024 0.6072 -1.6395 C 0 0 3 0 0 0 1.4651 0.1644 -1.5778 C 0 0 3 0 0 0 -0.4570 -2.2723 0.5052 C 0 0 -0.4460 -1.4308 1.6507 O 0 0 -0.7846 -3.2083 3.4382 O 0 0 -2.8604 -1.8297 2.6102 O 0 0 1.4100 -1.5300 4.5849 O 0 0 0.4251 0.5390 5.8656 O 0 0 2.7245 2.2876 4.3033 O 0 0 3.6258 0.2805 2.8748 O 0 0 2.2975 2.2769 1.8134 O 0 0 2.3832 1.2094 -1.3303 O 0 0 2.5353 -1.7594 -0.5805 O 0 0 0.2569 5.1833 -3.8025 H 0 0 -0.8359 1.0974 1.0454 H 0 0 -1.0300 7.2117 0.1162 H 0 0 -1.2657 5.9169 1.2666 H 0 0 0.1832 -2.2370 -1.5322 H 0 0 1.5281 -0.3547 0.5148 H 0 0 -0.3158 0.7558 -2.6774 H 0 0 1.7566 -0.3225 -2.5175 H 0 0 0.1416 -3.1610 0.7275 H 0 0 -1.4877 -2.5784 0.2992 H 0 0 -1.2616 -3.6904 4.1468 H 0 0 2.3049 -1.4744 4.9826 H 0 0 2.9906 1.9224 5.1736 H 0 0 2.2790 1.9107 0.9040 H 0 0 2.3181 1.8357 -2.0713 H 0 0 2.4366 -2.4286 0.1179 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 42 > 2.58315 > -12.77995 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9083 1.4042 -3.5956 N 0 0 -2.4587 0.2080 -3.1489 C 0 0 -2.1730 2.5219 -3.3277 C 0 0 -1.3429 -0.0624 -2.4456 N 0 0 -0.9875 2.3479 -2.5967 C 0 0 -0.6517 1.0613 -2.2005 C 0 0 -0.0395 3.2476 -2.1717 N 0 0 0.8529 2.5254 -1.5289 C 0 0 0.5246 1.1955 -1.5135 N 0 0 -2.5902 3.7656 -3.7632 N 0 0 1.0239 1.7627 3.3942 P 0 0 -0.4757 1.2863 3.7518 O 0 0 -1.6514 0.6546 2.8460 P 0 0 -1.1158 -0.8089 2.4236 O 0 0 -1.8325 -1.9748 1.5630 P 0 0 0.6651 -2.0377 -0.3407 C 0 0 3 0 0 0 0.4136 -0.6459 -0.0649 O 0 0 2.0275 -2.0740 -1.0184 C 0 0 3 0 0 0 1.2982 0.1559 -0.8642 C 0 0 3 0 0 0 2.0088 -0.7896 -1.8207 C 0 0 3 0 0 0 0.6219 -2.8265 0.9646 C 0 0 -0.7058 -3.1194 1.3929 O 0 0 -2.8586 -2.6316 2.6277 O 0 0 -2.4837 -1.5118 0.2925 O 0 0 -2.8189 0.3359 3.9179 O 0 0 -2.0846 1.5157 1.6951 O 0 0 1.7264 0.4331 2.8043 O 0 0 1.7554 2.3984 4.5404 O 0 0 0.8590 2.7133 2.0987 O 0 0 3.3166 -0.3413 -2.1312 O 0 0 2.1649 -3.1973 -1.8683 O 0 0 -3.0822 -0.6460 -3.3906 H 0 0 1.7468 2.9090 -1.0560 H 0 0 -2.0441 4.5924 -3.5627 H 0 0 -3.4518 3.8493 -4.2852 H 0 0 -0.1214 -2.3941 -1.0172 H 0 0 2.8543 -2.0755 -0.2978 H 0 0 2.0029 0.6489 -0.1837 H 0 0 1.4713 -0.9249 -2.7662 H 0 0 1.1192 -3.7932 0.8382 H 0 0 1.1272 -2.2912 1.7742 H 0 0 -3.5177 -3.2838 2.3081 H 0 0 -2.6077 -0.2238 4.6951 H 0 0 1.2975 -0.0307 2.0549 H 0 0 1.6362 3.2185 1.7785 H 0 0 3.8084 -0.2336 -1.2994 H 0 0 2.0905 -3.9946 -1.3170 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 43 > 2.60178 > -12.76132 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8233 -0.0483 -3.4920 N 0 0 -0.2883 0.1591 -2.2657 C 0 0 -2.1778 -0.1687 -3.6034 C 0 0 -0.9177 0.2718 -1.0809 N 0 0 -2.9289 -0.0673 -2.4222 C 0 0 -2.2452 0.1495 -1.2346 C 0 0 -4.2819 -0.1451 -2.1945 N 0 0 -4.4197 0.0215 -0.8966 C 0 0 -3.2154 0.2073 -0.2707 N 0 0 -2.7714 -0.3816 -4.8332 N 0 0 -6.9400 4.5593 5.7757 P 0 0 -6.1004 3.3849 6.4953 O 0 0 -4.8730 2.4824 5.9635 P 0 0 -3.6314 3.5077 5.8461 O 0 0 -2.0855 3.2416 5.4644 P 0 0 -1.1771 1.1836 2.3310 C 0 0 3 0 0 0 -2.1727 1.5445 1.3552 O 0 0 -1.6943 -0.0751 3.0149 C 0 0 3 0 0 0 -3.0416 0.4158 1.1534 C 0 0 3 0 0 0 -2.4168 -0.7667 1.8803 C 0 0 3 0 0 0 -0.9414 2.3565 3.2732 C 0 0 -2.1487 2.6570 3.9613 O 0 0 -1.4867 4.7316 5.2780 O 0 0 -1.3426 2.3878 6.4510 O 0 0 -4.4927 1.5736 7.2452 O 0 0 -5.1632 1.7038 4.7133 O 0 0 -7.8763 5.1375 6.9603 O 0 0 -7.6924 4.1384 4.5471 O 0 0 -5.8729 5.7477 5.5332 O 0 0 -3.4034 -1.6529 2.3789 O 0 0 -0.6363 -0.8750 3.5092 O 0 0 0.7923 0.2458 -2.2354 H 0 0 -5.3590 0.0172 -0.3606 H 0 0 -2.1958 -0.4480 -5.6616 H 0 0 -3.7751 -0.4729 -4.9138 H 0 0 -0.2443 0.9765 1.7917 H 0 0 -2.3856 0.1328 3.8399 H 0 0 -4.0221 0.6746 1.5722 H 0 0 -1.7190 -1.3427 1.2611 H 0 0 -0.6551 3.2496 2.7090 H 0 0 -0.1477 2.1193 3.9886 H 0 0 -1.9344 5.3466 4.6588 H 0 0 -4.2887 2.0167 8.0961 H 0 0 -7.4534 5.4467 7.7896 H 0 0 -5.2545 5.6811 4.7748 H 0 0 -3.8925 -2.0037 1.6152 H 0 0 -0.1682 -0.3551 4.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 44 > 2.67561 > -12.68749 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.2375 -3.5630 2.6979 N 0 0 3.7968 -2.7761 1.6885 C 0 0 3.7639 -3.3398 3.9578 C 0 0 2.9174 -1.7580 1.7387 N 0 0 2.8422 -2.2940 4.1193 C 0 0 2.4764 -1.5721 2.9923 C 0 0 2.1923 -1.8155 5.2320 N 0 0 1.4446 -0.8263 4.7919 C 0 0 1.5750 -0.6445 3.4404 N 0 0 4.1830 -4.1194 5.0194 N 0 0 -5.7033 0.1407 -4.4389 P 0 0 -4.4196 0.6422 -3.6038 O 0 0 -4.0134 2.0794 -2.9945 P 0 0 -2.5353 1.8660 -2.3856 O 0 0 -1.1594 1.3370 -3.0422 P 0 0 0.6628 0.4679 0.3442 C 0 0 3 0 0 0 0.2887 -0.2833 1.5090 O 0 0 1.0806 1.8420 0.8497 C 0 0 3 0 0 0 0.8653 0.3536 2.6633 C 0 0 3 0 0 0 1.7468 1.4907 2.1622 C 0 0 3 0 0 0 -0.5016 0.4960 -0.6342 C 0 0 -0.1218 1.1914 -1.8110 O 0 0 -1.4955 -0.1846 -3.4746 O 0 0 -0.6524 2.1888 -4.1708 O 0 0 -3.7619 2.9974 -4.3010 O 0 0 -5.0052 2.6470 -2.0211 O 0 0 -6.9635 0.5985 -3.5353 O 0 0 -5.6967 -1.3205 -4.7817 O 0 0 -5.7864 1.1228 -5.7184 O 0 0 1.7230 2.5948 3.0500 O 0 0 1.9909 2.4807 -0.0251 O 0 0 4.2079 -2.9972 0.7095 H 0 0 0.7916 -0.2145 5.3996 H 0 0 4.8463 -4.8655 4.8604 H 0 0 3.8291 -3.9556 5.9523 H 0 0 1.5167 -0.0315 -0.1326 H 0 0 0.2242 2.5078 1.0133 H 0 0 0.0391 0.7263 3.2807 H 0 0 2.7926 1.1998 2.0086 H 0 0 -1.3722 0.9828 -0.1810 H 0 0 -0.7971 -0.5279 -0.8861 H 0 0 -1.8822 -0.7990 -2.8157 H 0 0 -3.1276 2.6910 -4.9835 H 0 0 -7.0478 1.5434 -3.2845 H 0 0 -5.1992 0.9537 -6.4858 H 0 0 2.0864 2.2926 3.8999 H 0 0 1.5439 2.5945 -0.8811 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 45 > 2.72003 > -12.64307 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4756 0.3349 4.9204 N 0 0 1.6258 0.3259 4.2057 C 0 0 -0.6883 -0.0021 4.2931 C 0 0 1.8076 0.0219 2.9061 N 0 0 -0.6074 -0.3390 2.9334 C 0 0 0.6401 -0.3016 2.3288 C 0 0 -1.5705 -0.7146 2.0289 N 0 0 -0.9241 -0.8983 0.8973 C 0 0 0.4171 -0.6567 1.0245 N 0 0 -1.8883 -0.0050 4.9789 N 0 0 -1.4144 2.9963 0.5580 P 0 0 -1.2436 2.1380 -0.7952 O 0 0 -2.2239 1.8692 -2.0473 P 0 0 -1.4288 0.7993 -2.9561 O 0 0 -0.0860 0.9558 -3.8388 P 0 0 1.3453 -1.4109 -2.2425 C 0 0 3 0 0 0 0.8123 -0.4804 -1.2843 O 0 0 1.6749 -2.6561 -1.4262 C 0 0 3 0 0 0 1.4311 -0.7268 -0.0133 C 0 0 3 0 0 0 2.1364 -2.0812 -0.0998 C 0 0 3 0 0 0 0.3265 -1.6216 -3.3560 C 0 0 0.3197 -0.5425 -4.2889 O 0 0 -0.6235 1.6181 -5.2135 O 0 0 1.0144 1.7389 -3.1819 O 0 0 -3.4285 0.9972 -1.4140 O 0 0 -2.6666 3.1028 -2.7785 O 0 0 -1.8592 4.4611 0.0378 O 0 0 -0.2075 3.0078 1.4506 O 0 0 -2.7542 2.4259 1.2570 O 0 0 3.5446 -1.8689 -0.1558 O 0 0 0.5271 -3.4718 -1.2247 O 0 0 2.5195 0.6014 4.7550 H 0 0 -1.3810 -1.1958 -0.0363 H 0 0 -1.9050 0.2465 5.9577 H 0 0 -2.7494 -0.2540 4.5113 H 0 0 2.2632 -0.9604 -2.6405 H 0 0 2.4344 -3.2665 -1.9244 H 0 0 2.1326 0.0961 0.1685 H 0 0 1.9271 -2.7399 0.7497 H 0 0 -0.6882 -1.7372 -2.9611 H 0 0 0.5764 -2.5206 -3.9280 H 0 0 -1.3443 1.1686 -5.7038 H 0 0 -3.2141 0.1724 -0.9291 H 0 0 -2.6462 4.5391 -0.5424 H 0 0 -2.7027 1.5940 1.7738 H 0 0 3.8112 -1.4676 0.6891 H 0 0 -0.1709 -2.9277 -0.8257 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 46 > 2.75709 > -12.60601 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2035 3.7286 -3.7585 N 0 0 -0.5314 3.7593 -2.5836 C 0 0 -1.5809 2.5201 -4.2670 C 0 0 -0.1599 2.7294 -1.7996 N 0 0 -1.2397 1.3791 -3.5242 C 0 0 -0.5507 1.5617 -2.3342 C 0 0 -1.4615 0.0425 -3.7521 N 0 0 -0.9171 -0.5757 -2.7254 C 0 0 -0.3548 0.3000 -1.8353 N 0 0 -2.2687 2.4399 -5.4634 N 0 0 -2.8715 -6.5061 -2.7675 P 0 0 -1.4967 -7.3496 -2.6720 O 0 0 0.0182 -6.9403 -3.0516 P 0 0 0.4450 -5.9146 -1.8799 O 0 0 0.5623 -6.0881 -0.2787 P 0 0 0.6143 -2.2010 0.2009 C 0 0 3 0 0 0 -0.3353 -1.1373 0.0240 O 0 0 1.7410 -1.9268 -0.7853 C 0 0 3 0 0 0 0.3344 -0.0216 -0.5976 C 0 0 3 0 0 0 1.8034 -0.4151 -0.7442 C 0 0 3 0 0 0 -0.0683 -3.5445 -0.0073 C 0 0 0.8527 -4.5907 0.2606 O 0 0 -0.9524 -6.3902 0.2005 O 0 0 1.5706 -7.1044 0.1723 O 0 0 0.8647 -8.2751 -2.7120 O 0 0 0.2081 -6.4125 -4.4431 O 0 0 -3.9830 -7.5548 -2.2423 O 0 0 -2.8498 -5.1863 -2.0550 O 0 0 -3.1487 -6.4263 -4.3575 O 0 0 2.4214 0.1357 -1.8898 O 0 0 2.9543 -2.5156 -0.3568 O 0 0 -0.2562 4.7463 -2.2277 H 0 0 -0.9029 -1.6471 -2.5816 H 0 0 -2.4962 3.2866 -5.9669 H 0 0 -2.5479 1.5436 -5.8386 H 0 0 0.9962 -2.1515 1.2294 H 0 0 1.5124 -2.2907 -1.7936 H 0 0 0.2270 0.8417 0.0685 H 0 0 2.3697 -0.0838 0.1355 H 0 0 -0.9234 -3.6416 0.6704 H 0 0 -0.4565 -3.6259 -1.0281 H 0 0 -1.3117 -7.2961 0.0906 H 0 0 0.8525 -9.0192 -3.3509 H 0 0 -4.9062 -7.2455 -2.1240 H 0 0 -3.9003 -5.8861 -4.6816 H 0 0 3.3218 -0.2273 -1.9414 H 0 0 3.6503 -2.2339 -0.9744 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 47 > 2.80525 > -12.55785 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7589 -2.5388 0.8352 N 0 0 3.5033 -1.2307 0.5983 C 0 0 2.7910 -3.2993 1.4238 C 0 0 2.3858 -0.5297 0.8672 N 0 0 1.5826 -2.6612 1.7448 C 0 0 1.4599 -1.3127 1.4418 C 0 0 0.4326 -3.1309 2.3328 N 0 0 -0.3732 -2.0920 2.3862 C 0 0 0.2016 -0.9672 1.8561 N 0 0 3.0055 -4.6393 1.6867 N 0 0 -3.7829 -1.4391 -1.7996 P 0 0 -3.8668 0.1475 -2.0769 O 0 0 -2.9168 1.1435 -2.9192 P 0 0 -1.4257 0.8258 -2.3957 O 0 0 0.0032 1.4850 -2.7506 P 0 0 0.2063 2.1662 0.4632 C 0 0 3 0 0 0 -0.2972 0.8176 0.4189 O 0 0 -0.0658 2.6475 1.8810 C 0 0 3 0 0 0 -0.4391 0.3302 1.7630 C 0 0 3 0 0 0 0.1507 1.3853 2.6865 C 0 0 3 0 0 0 -0.5004 3.0016 -0.5971 C 0 0 0.0798 2.8499 -1.8897 O 0 0 1.0598 0.4954 -2.0297 O 0 0 0.2538 1.6595 -4.2209 O 0 0 -2.9346 0.5199 -4.4108 O 0 0 -3.3159 2.5886 -2.8485 O 0 0 -2.4918 -1.5993 -0.8394 O 0 0 -3.7441 -2.2979 -3.0300 O 0 0 -5.0206 -1.7488 -0.8086 O 0 0 -0.5477 1.4482 3.9177 O 0 0 0.8400 3.6603 2.2778 O 0 0 4.3076 -0.6744 0.1291 H 0 0 -1.3754 -2.0962 2.7928 H 0 0 3.8897 -5.0619 1.4388 H 0 0 2.2856 -5.2012 2.1203 H 0 0 1.2830 2.1328 0.2563 H 0 0 -1.0892 3.0210 2.0091 H 0 0 -1.5100 0.1842 1.9499 H 0 0 1.2141 1.2326 2.9043 H 0 0 -0.4154 4.0658 -0.3557 H 0 0 -1.5653 2.7572 -0.6543 H 0 0 2.0131 0.5837 -2.2422 H 0 0 -2.6879 -0.4215 -4.5337 H 0 0 -2.4538 -1.0801 -0.0084 H 0 0 -5.9208 -1.8373 -1.1879 H 0 0 -0.4481 0.5846 4.3534 H 0 0 0.7091 4.4206 1.6864 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 48 > 2.83315 > -12.52995 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0636 -2.0661 -1.4568 N 0 0 5.1822 -2.6702 -2.2884 C 0 0 5.5873 -1.4231 -0.3515 C 0 0 3.8410 -2.7399 -2.1874 N 0 0 4.1978 -1.4352 -0.1541 C 0 0 3.4155 -2.0982 -1.0881 C 0 0 3.4121 -0.8901 0.8325 N 0 0 2.1784 -1.2128 0.5060 C 0 0 2.1273 -1.9521 -0.6452 N 0 0 6.4481 -0.7916 0.5265 N 0 0 -4.5661 4.2888 1.0389 P 0 0 -4.1706 2.8262 1.5959 O 0 0 -2.7518 2.0789 1.7774 P 0 0 -3.1709 0.5993 2.2729 O 0 0 -4.1143 -0.5282 1.6019 P 0 0 -1.2567 -2.1175 -0.5936 C 0 0 3 0 0 0 -0.0372 -2.8172 -0.3001 O 0 0 -0.8419 -0.9187 -1.4342 C 0 0 3 0 0 0 0.9435 -2.4797 -1.3032 C 0 0 3 0 0 0 0.2915 -1.4883 -2.2651 C 0 0 3 0 0 0 -1.9606 -1.7473 0.7040 C 0 0 -3.2172 -1.1558 0.4114 O 0 0 -4.1614 -1.6900 2.7267 O 0 0 -5.4639 -0.0288 1.1749 O 0 0 -2.2469 1.8396 0.2611 O 0 0 -1.7667 2.7767 2.6680 O 0 0 -3.6511 5.2904 1.9169 O 0 0 -6.0373 4.5819 1.0674 O 0 0 -3.8870 4.3383 -0.4266 O 0 0 -0.2023 -2.1919 -3.4037 O 0 0 -1.8901 -0.4045 -2.2273 O 0 0 5.6167 -3.1644 -3.1507 H 0 0 1.2950 -0.9378 1.0656 H 0 0 6.0921 -0.3142 1.3436 H 0 0 7.4432 -0.8068 0.3493 H 0 0 -1.9111 -2.7814 -1.1731 H 0 0 -0.4519 -0.1161 -0.7969 H 0 0 1.2332 -3.4132 -1.7991 H 0 0 0.9682 -0.7144 -2.6398 H 0 0 -1.3479 -1.0588 1.2960 H 0 0 -2.1166 -2.6456 1.3111 H 0 0 -4.7948 -2.4305 2.6153 H 0 0 -1.8530 2.5910 -0.2311 H 0 0 -3.7963 6.2571 1.8375 H 0 0 -4.0813 5.0999 -1.0133 H 0 0 -0.7722 -2.9171 -3.0979 H 0 0 -2.6057 -0.1344 -1.6268 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 49 > 2.8467 > -12.5164 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.4725 1.4449 -0.6559 N 0 0 5.7619 0.9248 -1.6848 C 0 0 5.9637 1.3491 0.6067 C 0 0 4.5712 0.2961 -1.6535 N 0 0 4.7211 0.7115 0.7485 C 0 0 4.1064 0.2271 -0.3965 C 0 0 3.9491 0.4526 1.8560 N 0 0 2.8896 -0.1787 1.3955 C 0 0 2.9351 -0.3356 0.0360 N 0 0 6.6556 1.8605 1.6887 N 0 0 -1.3779 1.5955 1.9051 P 0 0 -1.5998 0.5764 3.1360 O 0 0 -2.9286 -0.0832 3.7726 P 0 0 -3.4265 -1.1293 2.6484 O 0 0 -2.7383 -2.4092 1.9457 P 0 0 -0.0635 -2.1322 -0.4280 C 0 0 3 0 0 0 0.6541 -0.8987 -0.2043 O 0 0 0.8165 -2.9961 -1.3302 C 0 0 3 0 0 0 1.9561 -0.9933 -0.8045 C 0 0 3 0 0 0 2.2159 -2.4720 -1.0772 C 0 0 3 0 0 0 -0.3345 -2.7606 0.9357 C 0 0 -1.2298 -1.9125 1.6471 O 0 0 -2.5528 -3.4606 3.1604 O 0 0 -3.4797 -2.9480 0.7572 O 0 0 -2.3496 -1.0339 4.9450 O 0 0 -3.9752 0.8940 4.2212 O 0 0 -2.2043 0.9311 0.6847 O 0 0 0.0515 1.9180 1.5848 O 0 0 -2.2801 2.8786 2.2976 O 0 0 2.7573 -3.1148 0.0710 O 0 0 0.4628 -2.7769 -2.6943 O 0 0 6.2142 1.0297 -2.6650 H 0 0 2.0697 -0.5429 1.9997 H 0 0 6.2766 1.7875 2.6234 H 0 0 7.5504 2.3079 1.5441 H 0 0 -1.0103 -1.8670 -0.9122 H 0 0 0.7012 -4.0651 -1.1276 H 0 0 1.8987 -0.4306 -1.7443 H 0 0 2.9081 -2.6094 -1.9140 H 0 0 -0.7666 -3.7611 0.8311 H 0 0 0.5761 -2.8342 1.5366 H 0 0 -3.3286 -3.9816 3.4585 H 0 0 -2.0946 -0.6290 5.8010 H 0 0 -1.7982 0.1902 0.1871 H 0 0 -1.9250 3.5264 2.9426 H 0 0 2.8665 -4.0563 -0.1467 H 0 0 0.4662 -1.8201 -2.8659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 50 > 2.91806 > -12.44504 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6323 -3.0953 5.2844 N 0 0 2.9670 -1.9373 5.5073 C 0 0 3.6781 -3.5912 4.0142 C 0 0 2.3097 -1.1605 4.6248 N 0 0 3.0218 -2.8546 3.0162 C 0 0 2.3770 -1.6845 3.3909 C 0 0 2.8848 -3.0709 1.6659 N 0 0 2.1745 -2.0537 1.2269 C 0 0 1.8353 -1.1903 2.2348 N 0 0 4.3463 -4.7685 3.7364 N 0 0 -4.8063 -0.8075 -5.0546 P 0 0 -3.3163 -0.7372 -4.4404 O 0 0 -2.3917 0.5293 -4.0575 P 0 0 -3.1832 1.2632 -2.8589 O 0 0 -2.8193 2.5345 -1.9342 P 0 0 -0.0112 0.8062 0.1853 C 0 0 3 0 0 0 -0.0335 -0.2008 1.2085 O 0 0 0.8307 1.9460 0.7399 C 0 0 3 0 0 0 1.0697 0.0356 2.1026 C 0 0 3 0 0 0 1.8787 1.1913 1.5276 C 0 0 3 0 0 0 -1.4353 1.2073 -0.1653 C 0 0 -1.4199 2.1566 -1.2198 O 0 0 -2.3960 3.6724 -3.0025 O 0 0 -3.9146 2.9527 -0.9960 O 0 0 -1.1189 -0.1493 -3.3281 O 0 0 -2.0428 1.4161 -5.2173 O 0 0 -5.1239 -2.3922 -5.0973 O 0 0 -4.9826 -0.1092 -6.3713 O 0 0 -5.7699 -0.2693 -3.8750 O 0 0 2.4207 2.0071 2.5517 O 0 0 1.4252 2.7194 -0.2850 O 0 0 2.9635 -1.5904 6.5349 H 0 0 1.8821 -1.8925 0.1983 H 0 0 4.8083 -5.2686 4.4833 H 0 0 4.3779 -5.1353 2.7949 H 0 0 0.4709 0.3829 -0.7059 H 0 0 0.2565 2.6119 1.3954 H 0 0 0.6499 0.2766 3.0860 H 0 0 2.7016 0.8653 0.8797 H 0 0 -1.9438 1.6393 0.7038 H 0 0 -2.0103 0.3250 -0.4678 H 0 0 -1.6904 3.4727 -3.6539 H 0 0 -1.2734 -0.7641 -2.5798 H 0 0 -5.0436 -2.9127 -4.2698 H 0 0 -5.8342 0.6969 -3.7189 H 0 0 3.0176 1.4519 3.0821 H 0 0 0.7060 3.1155 -0.8061 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 51 > 2.96375 > -12.39935 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4781 1.0424 1.2853 N 0 0 2.1455 0.8155 1.2326 C 0 0 4.3140 0.1789 0.6406 C 0 0 1.4863 -0.1788 0.6100 N 0 0 3.7231 -0.8975 -0.0400 C 0 0 2.3394 -1.0067 -0.0108 C 0 0 4.2746 -1.9213 -0.7708 N 0 0 3.2505 -2.6380 -1.1793 C 0 0 2.0532 -2.1268 -0.7448 N 0 0 5.6831 0.3682 0.6651 N 0 0 -0.7295 3.1680 -0.7146 P 0 0 -1.5309 2.2560 0.3504 O 0 0 -2.1664 2.6509 1.7828 P 0 0 -2.6751 1.2459 2.3930 O 0 0 -3.7942 0.1987 1.8861 P 0 0 -1.3073 -2.0692 -0.1725 C 0 0 3 0 0 0 -0.0545 -2.7024 0.1347 O 0 0 -1.0363 -1.1739 -1.3708 C 0 0 3 0 0 0 0.7586 -2.7066 -1.0555 C 0 0 3 0 0 0 -0.0457 -2.0091 -2.1525 C 0 0 3 0 0 0 -1.8230 -1.3294 1.0530 C 0 0 -3.0489 -0.6811 0.7502 O 0 0 -3.9454 -0.8224 3.1319 O 0 0 -5.0850 0.8199 1.4381 O 0 0 -0.8722 2.9919 2.6896 O 0 0 -3.2091 3.7289 1.7447 O 0 0 -0.5787 2.2475 -2.0327 O 0 0 0.5706 3.7180 -0.2024 O 0 0 -1.7862 4.3035 -1.1674 O 0 0 0.7499 -1.2288 -3.0229 O 0 0 -2.2177 -0.9297 -2.1107 O 0 0 1.5275 1.5311 1.7633 H 0 0 3.3127 -3.5288 -1.7896 H 0 0 6.0694 1.1564 1.1663 H 0 0 6.3010 -0.2724 0.1858 H 0 0 -2.0307 -2.8492 -0.4453 H 0 0 -0.6041 -0.2131 -1.0784 H 0 0 0.9341 -3.7549 -1.3250 H 0 0 -0.5740 -2.7546 -2.7599 H 0 0 -1.0919 -0.5917 1.3974 H 0 0 -1.9742 -2.0378 1.8747 H 0 0 -4.4962 -0.5549 3.8981 H 0 0 -0.4381 3.8653 2.5855 H 0 0 -1.3860 1.8713 -2.4432 H 0 0 -2.6562 4.0261 -1.5254 H 0 0 0.1511 -0.7635 -3.6311 H 0 0 -1.9652 -0.4446 -2.9145 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 52 > 2.99773 > -12.36537 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8574 -4.0360 4.1974 N 0 0 1.0792 -3.0156 4.6300 C 0 0 2.4105 -3.9556 2.9526 C 0 0 0.7488 -1.8776 3.9894 N 0 0 2.1273 -2.8053 2.2000 C 0 0 1.3103 -1.8400 2.7710 C 0 0 2.5214 -2.4219 0.9405 N 0 0 1.9577 -1.2487 0.7488 C 0 0 1.2074 -0.8555 1.8258 N 0 0 3.2137 -4.9703 2.4668 N 0 0 -2.4229 -1.6348 -1.7904 P 0 0 -2.9870 -1.2890 -3.2602 O 0 0 -3.3710 0.1029 -3.9778 P 0 0 -2.0147 0.9773 -3.9677 O 0 0 -1.5522 2.2055 -3.0261 P 0 0 -0.0217 1.8444 0.1925 C 0 0 3 0 0 0 -0.3283 0.5539 0.7510 O 0 0 0.5395 2.6601 1.3438 C 0 0 3 0 0 0 0.4537 0.3787 1.9464 C 0 0 3 0 0 0 1.3315 1.6150 2.0992 C 0 0 3 0 0 0 -1.2779 2.4444 -0.4200 C 0 0 -1.6825 1.6376 -1.5206 O 0 0 0.0428 2.2830 -3.2816 O 0 0 -2.2876 3.4888 -3.2848 O 0 0 -3.5268 -0.3206 -5.5308 O 0 0 -4.5720 0.7972 -3.4047 O 0 0 -2.3987 -3.2508 -1.7667 O 0 0 -3.1891 -1.0052 -0.6639 O 0 0 -0.8578 -1.2395 -1.8484 O 0 0 1.4780 1.9816 3.4603 O 0 0 1.3793 3.7052 0.8916 O 0 0 0.6669 -3.1326 5.6264 H 0 0 2.0567 -0.6446 -0.1429 H 0 0 3.3983 -5.7813 3.0415 H 0 0 3.6209 -4.9076 1.5435 H 0 0 0.7314 1.6901 -0.5903 H 0 0 -0.2458 3.0881 1.9787 H 0 0 -0.2460 0.2673 2.7826 H 0 0 2.3335 1.4938 1.6710 H 0 0 -1.1065 3.4741 -0.7493 H 0 0 -2.1031 2.4407 0.2992 H 0 0 0.5815 1.4730 -3.1560 H 0 0 -2.7816 -0.7811 -5.9720 H 0 0 -1.9178 -3.7275 -2.4764 H 0 0 -0.3349 -1.2635 -1.0193 H 0 0 1.9077 1.2383 3.9170 H 0 0 0.8336 4.3145 0.3660 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 53 > 3.01062 > -12.35248 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1902 -0.8902 5.2410 N 0 0 1.4250 -1.0922 4.7229 C 0 0 -0.8288 -0.5585 4.3961 C 0 0 1.8233 -1.0116 3.4387 N 0 0 -0.5181 -0.4491 3.0319 C 0 0 0.7928 -0.6828 2.6441 C 0 0 -1.2948 -0.1403 1.9421 N 0 0 -0.4740 -0.1821 0.9140 C 0 0 0.8023 -0.5084 1.2845 N 0 0 -2.1065 -0.3424 4.8769 N 0 0 -2.7206 2.8910 0.0628 P 0 0 -2.1793 2.2851 -1.3302 O 0 0 -0.9722 2.7506 -2.2937 P 0 0 -1.1031 1.8248 -3.6079 O 0 0 -1.2205 0.2289 -3.8148 P 0 0 2.0670 -0.7736 -1.9021 C 0 0 3 0 0 0 1.7515 0.0829 -0.7907 O 0 0 1.8892 -2.2019 -1.3919 C 0 0 3 0 0 0 1.9734 -0.6397 0.4313 C 0 0 3 0 0 0 2.3042 -2.0867 0.0620 C 0 0 3 0 0 0 1.2354 -0.3542 -3.1077 C 0 0 -0.1497 -0.4232 -2.7984 O 0 0 -2.6403 -0.1327 -3.1285 O 0 0 -1.1004 -0.2240 -5.2413 O 0 0 -1.4423 4.2059 -2.8185 O 0 0 0.3813 2.7375 -1.6459 O 0 0 -3.5227 4.2229 -0.3806 O 0 0 -1.6670 3.1271 1.1054 O 0 0 -3.8975 1.8830 0.5191 O 0 0 3.7145 -2.2767 0.1517 O 0 0 0.5474 -2.6595 -1.4699 O 0 0 2.1956 -1.3538 5.4400 H 0 0 -0.7567 0.0171 -0.1098 H 0 0 -2.2897 -0.4312 5.8670 H 0 0 -2.8593 -0.0957 4.2488 H 0 0 3.1277 -0.6065 -2.1296 H 0 0 2.5090 -2.9001 -1.9632 H 0 0 2.8001 -0.1438 0.9537 H 0 0 1.8212 -2.8273 0.7080 H 0 0 1.4417 -1.0036 -3.9641 H 0 0 1.4747 0.6787 -3.3813 H 0 0 -2.7968 0.1338 -2.1975 H 0 0 -2.3178 4.2929 -3.2521 H 0 0 -4.2376 4.1449 -1.0475 H 0 0 -3.6544 1.0386 0.9552 H 0 0 3.9627 -2.1710 1.0861 H 0 0 -0.0320 -1.9782 -1.0919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 54 > 3.06803 > -12.29507 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5771 -2.9148 -1.6037 N 0 0 -1.0031 -2.5595 -0.4315 C 0 0 -2.3435 -1.9977 -2.2605 C 0 0 -1.0737 -1.3819 0.2154 N 0 0 -2.4829 -0.7342 -1.6646 C 0 0 -1.8339 -0.5072 -0.4587 C 0 0 -3.1705 0.3859 -2.0625 N 0 0 -2.9423 1.2773 -1.1228 C 0 0 -2.1347 0.7871 -0.1275 N 0 0 -2.9497 -2.3127 -3.4620 N 0 0 2.1465 -2.5781 -3.1032 P 0 0 2.0004 -1.5713 -1.8522 O 0 0 1.9160 0.0386 -1.7949 P 0 0 1.9416 0.3976 -0.2252 O 0 0 3.0431 0.1912 0.9340 P 0 0 -0.0778 0.9345 2.5928 C 0 0 3 0 0 0 -0.2938 1.3277 1.2267 O 0 0 -1.4054 0.3715 3.0718 C 0 0 3 0 0 0 -1.6999 1.5561 1.0242 C 0 0 3 0 0 0 -2.3973 1.2590 2.3506 C 0 0 3 0 0 0 1.0579 -0.0780 2.6704 C 0 0 2.2858 0.5508 2.3176 O 0 0 3.2673 -1.4098 0.9857 O 0 0 4.3090 0.9700 0.7154 O 0 0 3.3659 0.5181 -2.3251 O 0 0 0.7578 0.6276 -2.5467 O 0 0 1.9439 -4.0389 -2.4412 O 0 0 3.4161 -2.4310 -3.8902 O 0 0 0.7968 -2.3710 -3.9659 O 0 0 -3.6592 0.6408 2.1932 O 0 0 -1.5207 0.4851 4.4786 O 0 0 -0.4043 -3.3258 0.0482 H 0 0 -3.3302 2.2868 -1.1096 H 0 0 -2.8241 -3.2337 -3.8591 H 0 0 -3.5184 -1.6319 -3.9470 H 0 0 0.1999 1.8376 3.1511 H 0 0 -1.5392 -0.6809 2.7996 H 0 0 -1.8218 2.6147 0.7657 H 0 0 -2.5490 2.1910 2.9091 H 0 0 0.8712 -0.9291 2.0113 H 0 0 1.1662 -0.4550 3.6921 H 0 0 2.4952 -2.0073 1.0734 H 0 0 4.1704 0.1719 -1.8834 H 0 0 1.1258 -4.2189 -1.9313 H 0 0 0.7244 -1.5885 -4.5529 H 0 0 -3.9862 0.4116 3.0796 H 0 0 -2.4187 0.2034 4.7220 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 55 > 3.0764 > -12.2867 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8805 2.9447 -6.1436 N 0 0 -0.9731 1.5938 -6.1384 C 0 0 -0.5121 3.5809 -4.9941 C 0 0 -0.7449 0.7380 -5.1239 N 0 0 -0.2513 2.7772 -3.8738 C 0 0 -0.3838 1.4036 -4.0160 C 0 0 0.1264 3.0963 -2.5916 N 0 0 0.2187 1.9427 -1.9651 C 0 0 -0.0709 0.8864 -2.7877 N 0 0 -0.4063 4.9583 -4.9488 N 0 0 1.5648 3.3980 3.3010 P 0 0 1.3569 1.8342 2.9660 O 0 0 1.6509 0.4924 3.8116 P 0 0 1.2775 -0.7021 2.7968 O 0 0 1.3934 -2.3057 2.9199 P 0 0 0.4663 -1.3440 -0.3183 C 0 0 3 0 0 0 1.0095 -0.7717 -1.5167 O 0 0 -0.8599 -1.9649 -0.7260 C 0 0 3 0 0 0 -0.0776 -0.5205 -2.4274 C 0 0 3 0 0 0 -1.3640 -0.9531 -1.7322 C 0 0 3 0 0 0 1.4612 -2.3291 0.2774 C 0 0 0.9483 -2.8859 1.4781 O 0 0 2.9862 -2.5777 2.9916 O 0 0 0.6273 -2.8879 4.0729 O 0 0 3.2643 0.4339 3.8901 O 0 0 0.9585 0.4228 5.1414 O 0 0 3.1163 3.5284 3.7314 O 0 0 1.1504 4.3216 2.1924 O 0 0 0.7633 3.6098 4.6881 O 0 0 -2.2677 -1.5580 -2.6411 O 0 0 -1.7520 -2.0832 0.3658 O 0 0 -1.2710 1.1426 -7.0788 H 0 0 0.4874 1.8169 -0.9250 H 0 0 -0.6064 5.5029 -5.7768 H 0 0 -0.1319 5.4266 -4.0959 H 0 0 0.2889 -0.5321 0.3976 H 0 0 -0.7378 -2.9505 -1.1913 H 0 0 0.1171 -1.0986 -3.3380 H 0 0 -1.8855 -0.1263 -1.2345 H 0 0 1.6593 -3.1475 -0.4234 H 0 0 2.4240 -1.8373 0.4530 H 0 0 3.5718 -2.2075 2.2979 H 0 0 3.7799 0.4720 3.0566 H 0 0 3.5003 4.4223 3.8544 H 0 0 0.9792 3.0342 5.4524 H 0 0 -2.4936 -0.8930 -3.3139 H 0 0 -1.3342 -2.6669 1.0217 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 56 > 3.07983 > -12.28327 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6003 -2.1661 -2.6785 N 0 0 -3.8537 -2.3528 -1.3615 C 0 0 -2.7124 -1.1966 -3.0439 C 0 0 -3.3377 -1.6983 -0.3033 N 0 0 -2.1175 -0.4535 -2.0130 C 0 0 -2.4690 -0.7580 -0.7068 C 0 0 -1.2064 0.5734 -2.0392 N 0 0 -1.0031 0.8836 -0.7765 C 0 0 -1.7364 0.0999 0.0724 N 0 0 -2.4206 -0.9676 -4.3753 N 0 0 1.8865 -1.5030 -1.7095 P 0 0 2.2743 -0.0656 -1.0917 O 0 0 2.9123 1.2653 -1.7420 P 0 0 3.3619 2.1649 -0.4804 O 0 0 2.5041 2.8675 0.6922 P 0 0 -0.0233 0.9264 2.8681 C 0 0 3 0 0 0 -1.0735 1.3384 1.9737 O 0 0 0.2431 -0.5293 2.5206 C 0 0 3 0 0 0 -1.7897 0.1670 1.5248 C 0 0 3 0 0 0 -1.1529 -1.0352 2.2217 C 0 0 3 0 0 0 1.1731 1.8591 2.7230 C 0 0 1.8209 1.6343 1.4777 O 0 0 3.6425 3.3987 1.7108 O 0 0 1.5499 3.9244 0.2167 O 0 0 4.3206 0.7582 -2.3528 O 0 0 2.0262 1.9691 -2.7280 O 0 0 1.1760 -1.1543 -3.1190 O 0 0 1.0601 -2.3720 -0.8064 O 0 0 3.2927 -2.1605 -2.1571 O 0 0 -1.8517 -1.2855 3.4400 O 0 0 0.8792 -1.2177 3.5758 O 0 0 -4.5683 -3.1351 -1.1293 H 0 0 -0.3382 1.6632 -0.4330 H 0 0 -2.8702 -1.5250 -5.0887 H 0 0 -1.7611 -0.2494 -4.6426 H 0 0 -0.4094 1.0227 3.8909 H 0 0 0.8587 -0.6191 1.6187 H 0 0 -2.8434 0.3031 1.7946 H 0 0 -1.1492 -1.9647 1.6449 H 0 0 1.9030 1.6704 3.5162 H 0 0 0.8472 2.9030 2.7816 H 0 0 4.3087 2.7632 2.0490 H 0 0 4.9520 0.2932 -1.7636 H 0 0 1.6591 -0.6037 -3.7712 H 0 0 3.8526 -2.5907 -1.4763 H 0 0 -2.7528 -1.5656 3.2046 H 0 0 0.9019 -2.1601 3.3374 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 57 > 3.08494 > -12.27816 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1618 -2.4147 1.8505 N 0 0 3.8514 -1.1006 1.7539 C 0 0 3.1606 -3.3342 1.7342 C 0 0 2.6477 -0.5328 1.5498 N 0 0 1.8631 -2.8437 1.5190 C 0 0 1.6926 -1.4688 1.4397 C 0 0 0.6603 -3.4896 1.3638 N 0 0 -0.2235 -2.5297 1.1952 C 0 0 0.3521 -1.2870 1.2300 N 0 0 3.4271 -4.6874 1.8270 N 0 0 -3.9129 -1.3037 -0.8347 P 0 0 -2.5631 -1.1409 -1.7047 O 0 0 -2.0779 0.0255 -2.7092 P 0 0 -1.7605 1.2841 -1.7534 O 0 0 -1.6033 2.8571 -2.0678 P 0 0 0.5534 2.0654 0.6516 C 0 0 3 0 0 0 0.3143 0.7657 0.0854 O 0 0 -0.4455 2.2063 1.7882 C 0 0 3 0 0 0 -0.3634 -0.0359 1.0698 C 0 0 3 0 0 0 -0.4661 0.7966 2.3418 C 0 0 3 0 0 0 0.4909 3.1373 -0.4306 C 0 0 -0.8396 3.4821 -0.7900 O 0 0 -0.5406 2.9091 -3.2854 O 0 0 -2.9099 3.5294 -2.3823 O 0 0 -0.6105 -0.4673 -3.1755 O 0 0 -3.0264 0.3130 -3.8362 O 0 0 -4.0128 0.0761 0.0029 O 0 0 -3.9694 -2.5399 0.0147 O 0 0 -5.1182 -1.1773 -1.9028 O 0 0 -1.6796 0.5449 3.0293 O 0 0 -0.0080 3.1328 2.7633 O 0 0 4.6852 -0.4143 1.8548 H 0 0 -1.2843 -2.6748 1.0451 H 0 0 4.3754 -5.0012 1.9815 H 0 0 2.6833 -5.3665 1.7398 H 0 0 1.5789 2.0549 1.0433 H 0 0 -1.4471 2.4970 1.4510 H 0 0 -1.3542 -0.2767 0.6715 H 0 0 0.3620 0.6324 3.0411 H 0 0 1.0546 2.8223 -1.3122 H 0 0 0.9536 4.0555 -0.0543 H 0 0 0.2960 2.4017 -3.2251 H 0 0 0.0578 -0.6762 -2.4885 H 0 0 -3.9989 0.9280 -0.4831 H 0 0 -5.3546 -1.9593 -2.4455 H 0 0 -1.6820 -0.3945 3.2806 H 0 0 0.0591 4.0015 2.3319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 58 > 3.12911 > -12.23399 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1286 -4.1510 2.0681 N 0 0 0.3427 -3.1842 2.5982 C 0 0 1.7909 -3.8914 0.9038 C 0 0 0.1008 -1.9443 2.1304 N 0 0 1.6056 -2.6235 0.3315 C 0 0 0.7679 -1.7319 0.9853 C 0 0 2.1187 -2.0557 -0.8096 N 0 0 1.6068 -0.8439 -0.8487 C 0 0 0.7770 -0.6007 0.2131 N 0 0 2.6070 -4.8447 0.3245 N 0 0 -0.2125 7.2577 -0.2612 P 0 0 1.3893 7.0799 -0.2395 O 0 0 2.5646 7.4249 -1.2902 P 0 0 2.2101 6.5241 -2.5825 O 0 0 2.2723 4.9253 -2.8017 P 0 0 -0.1430 2.6254 -0.7231 C 0 0 3 0 0 0 -0.3959 1.2039 -0.7464 O 0 0 0.2353 2.9660 0.7153 C 0 0 3 0 0 0 0.0561 0.6274 0.4938 C 0 0 3 0 0 0 0.9059 1.6886 1.1781 C 0 0 3 0 0 0 0.9575 2.9335 -1.7332 C 0 0 1.1688 4.3349 -1.7806 O 0 0 1.5985 4.7281 -4.2586 O 0 0 3.6460 4.3348 -2.6658 O 0 0 2.2202 8.9286 -1.7735 O 0 0 3.9531 7.2420 -0.7518 O 0 0 -0.4306 8.8560 -0.3742 O 0 0 -0.9261 6.6290 0.9005 O 0 0 -0.6903 6.7142 -1.7052 O 0 0 0.9021 1.5664 2.5863 O 0 0 -0.9713 3.1837 1.4470 O 0 0 -0.1587 -3.4451 3.5240 H 0 0 1.8041 -0.1092 -1.6170 H 0 0 2.7150 -5.7467 0.7679 H 0 0 3.0974 -4.6488 -0.5376 H 0 0 -1.0661 3.1384 -1.0172 H 0 0 0.8578 3.8583 0.8243 H 0 0 -0.8307 0.3652 1.0832 H 0 0 1.9446 1.6635 0.8275 H 0 0 0.6655 2.5746 -2.7264 H 0 0 1.8950 2.4320 -1.4717 H 0 0 0.7074 5.1037 -4.4222 H 0 0 2.8663 9.4039 -2.3380 H 0 0 -0.0059 9.3398 -1.1142 H 0 0 -0.7817 5.7469 -1.8398 H 0 0 1.2663 0.6920 2.8057 H 0 0 -0.7265 3.2763 2.3836 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 59 > 3.15488 > -12.20822 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2982 3.3972 -1.6358 N 0 0 1.0510 2.8699 -1.6515 C 0 0 3.2962 2.7001 -1.0193 C 0 0 0.6213 1.7066 -1.1256 N 0 0 2.9520 1.4702 -0.4379 C 0 0 1.6320 1.0553 -0.5291 C 0 0 3.7026 0.5419 0.2401 N 0 0 2.8565 -0.4129 0.5624 C 0 0 1.5873 -0.1494 0.1243 N 0 0 4.5858 3.1957 -0.9765 N 0 0 3.6421 0.8734 4.2031 P 0 0 3.8286 -0.7150 3.9706 O 0 0 5.1727 -1.6116 3.9687 P 0 0 4.6415 -3.1311 4.0099 O 0 0 3.7051 -4.0554 3.0820 P 0 0 0.2642 -2.8327 1.7036 C 0 0 3 0 0 0 0.8248 -2.3507 0.4680 O 0 0 -0.0288 -1.5914 2.5297 C 0 0 3 0 0 0 0.4064 -0.9823 0.2760 C 0 0 3 0 0 0 -0.5048 -0.6386 1.4549 C 0 0 3 0 0 0 1.2060 -3.8409 2.3483 C 0 0 2.3487 -3.1932 2.8976 O 0 0 4.3997 -3.9741 1.6240 O 0 0 3.5025 -5.4508 3.5981 O 0 0 5.7447 -1.4408 2.4670 O 0 0 6.1553 -1.2772 5.0530 O 0 0 4.5443 1.5473 3.0435 O 0 0 3.9459 1.3621 5.5887 O 0 0 2.1329 1.1634 3.7049 O 0 0 -0.4332 0.7133 1.8586 O 0 0 -1.0394 -1.8230 3.4919 O 0 0 0.2980 3.4659 -2.1556 H 0 0 3.1149 -1.3085 1.1078 H 0 0 5.3227 2.6770 -0.5184 H 0 0 4.7938 4.0860 -1.4075 H 0 0 -0.6667 -3.3557 1.4480 H 0 0 0.8521 -1.1866 3.0377 H 0 0 -0.1414 -0.9315 -0.6719 H 0 0 -1.5489 -0.8547 1.1948 H 0 0 1.5335 -4.5749 1.6039 H 0 0 0.6993 -4.3657 3.1642 H 0 0 5.1907 -4.5257 1.4452 H 0 0 6.2377 -0.6246 2.2372 H 0 0 5.5147 1.6067 3.1725 H 0 0 1.3862 0.9522 4.3047 H 0 0 -0.9633 0.8050 2.6685 H 0 0 -0.7080 -2.4994 4.1068 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 60 > 3.16808 > -12.19502 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3361 -3.0250 4.5486 N 0 0 0.3373 -1.8652 4.3689 C 0 0 -1.1465 -3.4722 3.5472 C 0 0 0.3276 -1.0432 3.3033 N 0 0 -1.2222 -2.6874 2.3857 C 0 0 -0.4765 -1.5175 2.3403 C 0 0 -1.9283 -2.8574 1.2197 N 0 0 -1.6212 -1.8138 0.4805 C 0 0 -0.7442 -0.9708 1.1143 N 0 0 -1.8565 -4.6502 3.6836 N 0 0 -2.7302 -0.2547 6.5870 P 0 0 -2.4852 1.3310 6.7524 O 0 0 -1.5542 2.3663 5.9354 P 0 0 -0.1196 1.6294 5.8827 O 0 0 1.2473 1.9574 5.0911 P 0 0 1.3287 1.9059 1.1405 C 0 0 3 0 0 0 1.1094 0.4870 0.9553 O 0 0 0.0049 2.6019 0.8272 C 0 0 3 0 0 0 -0.2519 0.2729 0.5488 C 0 0 3 0 0 0 -1.0203 1.4993 1.0091 C 0 0 3 0 0 0 1.8542 2.1413 2.5553 C 0 0 0.8444 1.9002 3.5261 O 0 0 1.4843 3.5320 5.3753 O 0 0 2.4027 1.0801 5.4797 O 0 0 -2.1009 2.2462 4.4201 O 0 0 -1.5248 3.7627 6.4830 O 0 0 -1.3728 -0.9178 7.1625 O 0 0 -3.0968 -0.7017 5.2018 O 0 0 -3.8250 -0.6207 7.7172 O 0 0 -2.1928 1.7302 0.2550 O 0 0 0.0261 3.0508 -0.5294 O 0 0 0.9666 -1.5574 5.1967 H 0 0 -2.0025 -1.6138 -0.5118 H 0 0 -1.7750 -5.1871 4.5362 H 0 0 -2.4569 -4.9797 2.9399 H 0 0 2.1103 2.1965 0.4290 H 0 0 -0.1932 3.4805 1.4475 H 0 0 -0.2690 0.1605 -0.5423 H 0 0 -1.2955 1.4163 2.0650 H 0 0 2.1916 3.1774 2.6608 H 0 0 2.6962 1.4707 2.7565 H 0 0 0.7674 4.1654 5.1592 H 0 0 -2.9284 2.7123 4.1755 H 0 0 -1.0792 -0.6849 8.0688 H 0 0 -4.7707 -0.4292 7.5410 H 0 0 -2.7745 0.9602 0.3730 H 0 0 0.2390 2.2957 -1.1030 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 61 > 3.17549 > -12.18761 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8138 5.3571 0.9290 N 0 0 1.9789 4.8795 0.4308 C 0 0 -0.1769 4.4722 1.2412 C 0 0 2.3291 3.6025 0.1840 N 0 0 0.0881 3.1116 1.0207 C 0 0 1.3291 2.7673 0.5060 C 0 0 -0.6778 1.9893 1.2228 N 0 0 0.0808 0.9850 0.8390 C 0 0 1.3040 1.4018 0.3900 N 0 0 -1.3844 4.9112 1.7508 N 0 0 -2.4200 -0.9797 -2.1767 P 0 0 -2.3945 -0.9066 -0.5655 O 0 0 -3.1067 -1.8042 0.5702 P 0 0 -2.3629 -3.2304 0.4720 O 0 0 -0.8640 -3.7530 0.7506 P 0 0 2.2665 -1.7247 -0.5191 C 0 0 3 0 0 0 2.3088 -0.7242 0.5147 O 0 0 1.7066 -1.0136 -1.7392 C 0 0 3 0 0 0 2.3874 0.5756 -0.1129 C 0 0 3 0 0 0 2.3879 0.3334 -1.6245 C 0 0 3 0 0 0 1.4812 -2.9444 -0.0561 C 0 0 0.0886 -2.6603 0.0288 O 0 0 -0.6425 -3.4573 2.3254 O 0 0 -0.6157 -5.1772 0.3453 O 0 0 -2.5537 -1.1759 1.9528 O 0 0 -4.6026 -1.8776 0.4753 O 0 0 -1.9008 -2.4740 -2.5097 O 0 0 -1.6738 0.1132 -2.8836 O 0 0 -3.9946 -1.0536 -2.5366 O 0 0 1.7162 1.3227 -2.3776 O 0 0 2.0270 -1.6828 -2.9431 O 0 0 2.7297 5.6274 0.1997 H 0 0 -0.2053 -0.0557 0.8674 H 0 0 -2.1172 4.2535 1.9804 H 0 0 -1.5365 5.9002 1.8940 H 0 0 3.3025 -2.0422 -0.6971 H 0 0 0.6207 -0.8920 -1.6964 H 0 0 3.3251 1.0424 0.2090 H 0 0 3.4165 0.2655 -2.0003 H 0 0 1.6143 -3.7667 -0.7665 H 0 0 1.8331 -3.2650 0.9302 H 0 0 -1.0236 -4.0789 2.9814 H 0 0 -2.9539 -0.3462 2.2895 H 0 0 -0.9389 -2.6618 -2.4715 H 0 0 -4.5227 -0.2272 -2.5239 H 0 0 2.1871 2.1626 -2.2419 H 0 0 2.9931 -1.7814 -2.9899 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 62 > 3.19212 > -12.17098 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9333 2.8161 -2.2320 N 0 0 1.1937 1.6825 -2.2346 C 0 0 3.0108 2.8927 -1.3986 C 0 0 1.3653 0.5644 -1.5047 N 0 0 3.2780 1.7749 -0.5927 C 0 0 2.4314 0.6805 -0.6979 C 0 0 4.2666 1.5345 0.3312 N 0 0 4.0269 0.3213 0.7803 C 0 0 2.9214 -0.2362 0.1933 N 0 0 3.7973 4.0286 -1.3598 N 0 0 -2.9802 2.6164 -0.5855 P 0 0 -3.5246 2.0380 0.8204 O 0 0 -4.5540 0.8343 1.1354 P 0 0 -3.7301 -0.4905 0.7185 O 0 0 -2.3668 -1.1432 1.2876 P 0 0 0.4110 -2.4990 -0.2909 C 0 0 3 0 0 0 0.9676 -1.4905 0.5721 O 0 0 1.5283 -3.5101 -0.4901 C 0 0 3 0 0 0 2.4023 -1.5575 0.4938 C 0 0 3 0 0 0 2.7447 -2.6084 -0.5542 C 0 0 3 0 0 0 -0.8365 -3.0883 0.3510 C 0 0 -1.9421 -2.2113 0.1520 O 0 0 -1.2875 0.0501 1.1329 O 0 0 -2.4840 -1.6983 2.6780 O 0 0 -4.5787 0.7715 2.7502 O 0 0 -5.9020 0.9615 0.4891 O 0 0 -4.2408 3.4041 -1.2179 O 0 0 -2.3738 1.5831 -1.4897 O 0 0 -1.9742 3.8010 -0.1434 O 0 0 3.9358 -3.3056 -0.2335 O 0 0 1.3595 -4.2649 -1.6749 O 0 0 0.3511 1.6755 -2.9175 H 0 0 4.6135 -0.1994 1.5253 H 0 0 4.5938 4.0826 -0.7396 H 0 0 3.5717 4.8135 -1.9554 H 0 0 0.1420 -2.0134 -1.2374 H 0 0 1.6032 -4.2091 0.3512 H 0 0 2.7712 -1.8341 1.4889 H 0 0 2.8703 -2.1825 -1.5564 H 0 0 -0.6937 -3.2657 1.4218 H 0 0 -1.1022 -4.0369 -0.1252 H 0 0 -1.1581 0.4611 0.2518 H 0 0 -5.1177 1.4270 3.2417 H 0 0 -4.1715 3.7536 -2.1316 H 0 0 -2.3070 4.5089 0.4484 H 0 0 3.8305 -3.7005 0.6486 H 0 0 1.2939 -3.6474 -2.4230 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 63 > 3.23153 > -12.13157 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9917 -3.7603 -0.2837 N 0 0 -2.0980 -2.4776 -0.7014 C 0 0 -1.5714 -4.0007 0.9917 C 0 0 -1.8348 -1.3471 -0.0197 N 0 0 -1.2704 -2.8847 1.7881 C 0 0 -1.4150 -1.6254 1.2253 C 0 0 -0.8433 -2.7844 3.0886 N 0 0 -0.7316 -1.4926 3.3140 C 0 0 -1.0308 -0.7436 2.2063 N 0 0 -1.4530 -5.2934 1.4663 N 0 0 1.7493 -1.2730 -2.2656 P 0 0 0.3283 -0.6826 -2.7461 O 0 0 -0.1262 0.1277 -4.0654 P 0 0 0.6347 1.5503 -3.9664 O 0 0 0.4003 2.7780 -2.9408 P 0 0 0.5218 1.9438 0.8604 C 0 0 3 0 0 0 -0.6121 1.0669 0.7747 O 0 0 0.3906 2.6109 2.2127 C 0 0 3 0 0 0 -1.0302 0.7083 2.1074 C 0 0 3 0 0 0 -0.0932 1.4530 3.0629 C 0 0 3 0 0 0 0.4976 2.9057 -0.3151 C 0 0 0.6963 2.1338 -1.4924 O 0 0 1.6735 3.7378 -3.2071 O 0 0 -0.9334 3.4526 -3.0827 O 0 0 0.6398 -0.6292 -5.2709 O 0 0 -1.6128 0.2328 -4.2460 O 0 0 2.7225 0.0166 -2.2118 O 0 0 2.2793 -2.4024 -3.1004 O 0 0 1.5389 -1.6411 -0.7068 O 0 0 -0.7851 1.9364 4.2020 O 0 0 1.6210 3.1374 2.6708 O 0 0 -2.4384 -2.3441 -1.7226 H 0 0 -0.4356 -1.0556 4.2575 H 0 0 -1.6798 -6.0706 0.8611 H 0 0 -1.1413 -5.4691 2.4118 H 0 0 1.4239 1.3204 0.8037 H 0 0 -0.3479 3.4213 2.2037 H 0 0 -2.0742 1.0202 2.2326 H 0 0 0.7527 0.8460 3.4057 H 0 0 1.2981 3.6477 -0.2409 H 0 0 -0.4694 3.4143 -0.3841 H 0 0 2.5747 3.3549 -3.1516 H 0 0 1.6144 -0.7297 -5.2257 H 0 0 2.4572 0.7870 -1.6661 H 0 0 1.0972 -2.4855 -0.4748 H 0 0 -1.1660 1.1700 4.6628 H 0 0 2.2765 2.4193 2.6780 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 64 > 3.25011 > -12.11299 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3727 -0.0916 2.9495 N 0 0 -2.1391 -0.5225 1.6886 C 0 0 -1.3158 0.0413 3.8002 C 0 0 -0.9661 -0.8503 1.1137 N 0 0 -0.0458 -0.2866 3.3003 C 0 0 0.0467 -0.7125 1.9820 C 0 0 1.1936 -0.2659 3.8908 N 0 0 2.0233 -0.6704 2.9542 C 0 0 1.3783 -0.9536 1.7768 N 0 0 -1.5020 0.4802 5.0975 N 0 0 -0.4757 3.1229 -0.0835 P 0 0 -1.4430 1.9086 -0.5225 O 0 0 -2.5611 1.8226 -1.6843 P 0 0 -1.7374 2.0074 -3.0568 O 0 0 -0.5244 1.1940 -3.7400 P 0 0 1.9945 -0.9857 -1.6930 C 0 0 3 0 0 0 1.9849 -0.3469 -0.4053 O 0 0 1.1208 -2.2218 -1.5056 C 0 0 3 0 0 0 2.0414 -1.4033 0.5696 C 0 0 3 0 0 0 1.4640 -2.6635 -0.0895 C 0 0 3 0 0 0 1.5913 -0.0003 -2.7801 C 0 0 0.3296 0.5917 -2.5058 O 0 0 -1.2459 -0.1068 -4.3748 O 0 0 0.2678 1.9997 -4.7293 O 0 0 -2.9914 0.2653 -1.6858 O 0 0 -3.7051 2.7791 -1.5118 O 0 0 -1.4850 4.2022 0.5722 O 0 0 0.3856 3.6755 -1.1817 O 0 0 0.3470 2.5640 1.1885 O 0 0 2.4780 -3.6638 -0.1493 O 0 0 -0.2626 -1.9102 -1.5852 O 0 0 -3.0157 -0.6135 1.0568 H 0 0 3.0938 -0.7744 3.0695 H 0 0 -2.4329 0.7076 5.4192 H 0 0 -0.7165 0.5796 5.7261 H 0 0 3.0282 -1.3045 -1.8844 H 0 0 1.3367 -2.9811 -2.2635 H 0 0 3.0998 -1.5505 0.8206 H 0 0 0.6090 -3.0916 0.4431 H 0 0 1.5645 -0.5037 -3.7524 H 0 0 2.3213 0.8144 -2.8289 H 0 0 -1.7927 -0.6807 -3.7981 H 0 0 -2.2952 -0.4217 -1.7481 H 0 0 -2.0709 3.9172 1.3054 H 0 0 1.1259 1.9889 1.0324 H 0 0 2.7075 -3.8987 0.7662 H 0 0 -0.4392 -1.1842 -0.9632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 65 > 3.31299 > -12.05011 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8207 3.2978 0.3782 N 0 0 -1.4121 2.5164 -0.6467 C 0 0 -0.9737 3.4907 1.4282 C 0 0 -0.2437 1.8643 -0.7941 N 0 0 0.2784 2.8583 1.3674 C 0 0 0.5667 2.0792 0.2534 C 0 0 1.3321 2.8594 2.2463 N 0 0 2.2435 2.0994 1.6823 C 0 0 1.8310 1.5995 0.4693 N 0 0 -1.3449 4.2796 2.5008 N 0 0 -2.8111 -1.2027 -1.9133 P 0 0 -2.2359 -0.6775 -0.5002 O 0 0 -2.5839 -1.1155 1.0134 P 0 0 -2.0144 -2.6178 1.1515 O 0 0 -0.5269 -3.2401 1.0880 P 0 0 2.2939 -1.5146 -0.9242 C 0 0 3 0 0 0 2.4930 -0.6176 0.1818 O 0 0 1.6115 -0.6604 -1.9785 C 0 0 3 0 0 0 2.6499 0.7203 -0.3430 C 0 0 3 0 0 0 2.3696 0.6492 -1.8480 C 0 0 3 0 0 0 1.5200 -2.7423 -0.4664 C 0 0 0.2025 -2.3814 -0.0725 O 0 0 0.1668 -2.6956 2.4442 O 0 0 -0.4739 -4.7294 0.9098 O 0 0 -1.5714 -0.2301 1.9095 O 0 0 -4.0305 -0.9638 1.3842 O 0 0 -1.9309 -0.3989 -3.0052 O 0 0 -4.2950 -1.0791 -2.0953 O 0 0 -2.2405 -2.7109 -2.0281 O 0 0 3.6166 0.5451 -2.5403 O 0 0 1.6766 -1.2239 -3.2710 O 0 0 -2.1242 2.3970 -1.4559 H 0 0 3.2149 1.8710 2.0999 H 0 0 -0.7152 4.4222 3.2789 H 0 0 -2.2561 4.7172 2.5075 H 0 0 3.2823 -1.8469 -1.2677 H 0 0 0.5596 -0.5007 -1.7254 H 0 0 3.6915 1.0159 -0.1638 H 0 0 1.8427 1.5051 -2.2757 H 0 0 2.0338 -3.2080 0.3816 H 0 0 1.4421 -3.4738 -1.2766 H 0 0 -0.0428 -3.1393 3.2934 H 0 0 -0.6093 -0.2789 1.7252 H 0 0 -2.1637 0.5314 -3.2102 H 0 0 -2.6828 -3.4243 -1.5207 H 0 0 4.0902 1.3846 -2.4106 H 0 0 2.6145 -1.3167 -3.5099 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 66 > 3.32183 > -12.04127 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1071 -2.8841 4.6545 N 0 0 -5.1354 -1.8258 3.8102 C 0 0 -3.9316 -3.5563 4.8230 C 0 0 -4.1335 -1.3092 3.0729 N 0 0 -2.8216 -3.0955 4.0985 C 0 0 -2.9991 -1.9999 3.2661 C 0 0 -1.5204 -3.5351 4.0471 N 0 0 -0.9182 -2.7241 3.2037 C 0 0 -1.7738 -1.7831 2.6954 N 0 0 -3.8522 -4.6422 5.6744 N 0 0 4.3062 1.5233 -6.2220 P 0 0 3.2736 1.4318 -4.9875 O 0 0 2.3516 2.5386 -4.2622 P 0 0 1.6152 1.7363 -3.0714 O 0 0 0.5242 0.5471 -3.1156 P 0 0 0.6149 -0.4080 0.7000 C 0 0 3 0 0 0 -0.5408 -1.2627 0.7608 O 0 0 0.1697 0.9218 1.2897 C 0 0 3 0 0 0 -1.4449 -0.7328 1.7491 C 0 0 3 0 0 0 -0.7590 0.4655 2.3947 C 0 0 3 0 0 0 1.1268 -0.3332 -0.7312 C 0 0 0.1470 0.2694 -1.5688 O 0 0 -0.7989 1.2761 -3.6928 O 0 0 0.9500 -0.6651 -3.8924 O 0 0 3.4160 3.4700 -3.4794 O 0 0 1.4263 3.2860 -5.1776 O 0 0 3.4225 2.1461 -7.4244 O 0 0 4.9841 0.2298 -6.5693 O 0 0 5.3175 2.7239 -5.8414 O 0 0 -1.6885 1.4834 2.7224 O 0 0 1.2606 1.6768 1.7824 O 0 0 -6.0947 -1.3285 3.7157 H 0 0 0.1266 -2.7721 2.9283 H 0 0 -4.6758 -4.9439 6.1771 H 0 0 -2.9806 -5.1394 5.7978 H 0 0 1.3957 -0.8661 1.3206 H 0 0 -0.3726 1.5434 0.5685 H 0 0 -2.3681 -0.4494 1.2303 H 0 0 -0.2010 0.2074 3.3027 H 0 0 1.3251 -1.3396 -1.1139 H 0 0 2.0484 0.2558 -0.7771 H 0 0 -1.1337 2.0773 -3.2367 H 0 0 4.0439 3.0478 -2.8552 H 0 0 2.9565 2.9967 -7.2782 H 0 0 6.0525 2.5454 -5.2168 H 0 0 -2.3154 1.1101 3.3655 H 0 0 1.7370 1.1350 2.4342 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 67 > 3.33694 > -12.02616 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2165 -2.3014 2.7546 N 0 0 3.0184 -0.9673 2.8608 C 0 0 2.3819 -3.0245 1.9541 C 0 0 2.0791 -0.2077 2.2678 N 0 0 1.3627 -2.3227 1.2908 C 0 0 1.2773 -0.9519 1.4925 C 0 0 0.3758 -2.7489 0.4359 N 0 0 -0.2998 -1.6633 0.1278 C 0 0 0.2079 -0.5457 0.7405 N 0 0 2.5429 -4.3902 1.8135 N 0 0 1.0956 1.0726 6.2263 P 0 0 1.9023 2.1075 5.2868 O 0 0 2.7711 3.4171 5.6516 P 0 0 3.2295 4.0258 4.2283 O 0 0 3.9547 3.3224 2.9683 P 0 0 0.4927 2.8674 1.2076 C 0 0 3 0 0 0 0.7098 1.7305 0.3534 O 0 0 -0.1776 2.2892 2.4406 C 0 0 3 0 0 0 -0.3535 0.7865 0.6027 C 0 0 3 0 0 0 -1.1243 1.2716 1.8329 C 0 0 3 0 0 0 1.8017 3.5992 1.4699 C 0 0 2.7525 2.7262 2.0671 O 0 0 4.5323 4.5691 2.1145 O 0 0 4.9982 2.3128 3.3518 O 0 0 1.6682 4.4775 6.1728 O 0 0 3.8981 3.1684 6.6113 O 0 0 -0.1430 1.9449 6.7882 O 0 0 1.9338 0.4162 7.2844 O 0 0 0.3969 0.0431 5.1964 O 0 0 -2.3208 1.9188 1.4025 O 0 0 -0.8244 3.2781 3.2120 O 0 0 3.7081 -0.4416 3.5121 H 0 0 -1.1603 -1.6258 -0.5264 H 0 0 3.2887 -4.8593 2.3090 H 0 0 1.9224 -4.9245 1.2205 H 0 0 -0.1848 3.5584 0.6888 H 0 0 0.5531 1.7775 3.0703 H 0 0 -0.9861 0.7791 -0.2932 H 0 0 -1.4095 0.4846 2.5379 H 0 0 1.6279 4.4647 2.1174 H 0 0 2.2298 3.9456 0.5238 H 0 0 3.9295 5.3005 1.8626 H 0 0 0.9066 4.6921 5.5932 H 0 0 -0.7296 2.4017 6.1487 H 0 0 -0.0499 -0.7542 5.5521 H 0 0 -2.8828 1.2424 0.9870 H 0 0 -1.3435 2.8209 3.8953 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 68 > 3.3931 > -11.97 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9852 -1.2428 2.2288 N 0 0 3.7538 -0.1011 1.5414 C 0 0 2.9216 -2.0178 2.5835 C 0 0 2.5783 0.4160 1.1395 N 0 0 1.6466 -1.5699 2.2030 C 0 0 1.5560 -0.3743 1.5021 C 0 0 0.4020 -2.1170 2.3938 N 0 0 -0.4285 -1.2831 1.8085 C 0 0 0.2183 -0.2010 1.2624 N 0 0 3.1063 -3.1923 3.2883 N 0 0 1.8996 1.3480 5.4993 P 0 0 2.6038 2.3170 4.4186 O 0 0 4.1303 2.8269 4.2932 P 0 0 4.0761 4.0472 3.2427 O 0 0 3.7254 4.1201 1.6707 P 0 0 0.1738 3.0947 0.3368 C 0 0 3 0 0 0 0.5103 1.7527 -0.0559 O 0 0 -0.5870 2.9331 1.6411 C 0 0 3 0 0 0 -0.4597 0.8485 0.5144 C 0 0 3 0 0 0 -1.4143 1.6953 1.3599 C 0 0 3 0 0 0 1.4307 3.9531 0.4115 C 0 0 2.1857 3.6402 1.5754 O 0 0 3.6645 5.7132 1.3934 O 0 0 4.6778 3.3728 0.7832 O 0 0 4.3948 3.5717 5.7043 O 0 0 5.1292 1.7559 3.9668 O 0 0 0.4200 1.1082 4.8945 O 0 0 1.9068 1.8622 6.9095 O 0 0 2.6171 -0.0856 5.3085 O 0 0 -2.5502 2.0393 0.5680 O 0 0 -1.3598 4.0725 1.9496 O 0 0 4.6358 0.4735 1.2812 H 0 0 -1.5016 -1.4052 1.7474 H 0 0 4.0411 -3.4777 3.5465 H 0 0 2.3165 -3.7647 3.5543 H 0 0 -0.4718 3.5097 -0.4481 H 0 0 0.0931 2.7280 2.4752 H 0 0 -0.9709 0.3500 -0.3178 H 0 0 -1.7814 1.2190 2.2738 H 0 0 1.1566 5.0113 0.4659 H 0 0 2.0560 3.7899 -0.4726 H 0 0 3.0775 6.2677 1.9502 H 0 0 3.7799 4.2817 5.9867 H 0 0 0.3319 0.7524 3.9856 H 0 0 3.5018 -0.2310 5.7061 H 0 0 -3.0301 1.2154 0.3763 H 0 0 -1.9106 3.8518 2.7199 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 69 > 3.39959 > -11.96351 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1737 0.8551 1.4412 N 0 0 2.9359 0.6893 1.9632 C 0 0 4.5256 0.1205 0.3470 C 0 0 1.9479 -0.1256 1.5463 N 0 0 3.5622 -0.7606 -0.1692 C 0 0 2.3296 -0.8213 0.4633 C 0 0 3.5996 -1.6291 -1.2307 N 0 0 2.4168 -2.2070 -1.2447 C 0 0 1.5964 -1.7347 -0.2555 N 0 0 5.7802 0.2486 -0.2190 N 0 0 -4.1123 1.7303 2.0404 P 0 0 -2.6646 1.6769 1.3328 O 0 0 -1.2294 2.2717 1.7658 P 0 0 -0.2703 1.9096 0.5216 O 0 0 -0.4078 2.0545 -1.0782 P 0 0 -1.7758 -1.0497 -0.5444 C 0 0 3 0 0 0 -0.5578 -0.9542 0.2238 O 0 0 -1.9275 -2.5297 -0.8552 C 0 0 3 0 0 0 0.2337 -2.1466 0.0382 C 0 0 3 0 0 0 -0.4876 -2.9647 -1.0325 C 0 0 3 0 0 0 -1.6276 -0.1813 -1.7920 C 0 0 -1.7300 1.2001 -1.4538 O 0 0 -0.9069 3.5808 -1.2730 O 0 0 0.8298 1.7091 -1.8546 O 0 0 -1.4329 3.8708 1.6464 O 0 0 -0.7367 1.8002 3.1021 O 0 0 -4.5493 3.2789 1.8864 O 0 0 -4.1595 1.1965 3.4414 O 0 0 -5.0689 0.9716 0.9812 O 0 0 -0.3381 -4.3586 -0.8486 O 0 0 -2.5040 -3.1617 0.2875 O 0 0 2.7096 1.2959 2.8332 H 0 0 2.1177 -2.9703 -1.9502 H 0 0 6.0400 -0.2973 -1.0293 H 0 0 6.4444 0.8971 0.1810 H 0 0 -2.5883 -0.6774 0.0877 H 0 0 -2.5657 -2.7449 -1.7165 H 0 0 0.2764 -2.6829 0.9944 H 0 0 -0.1587 -2.7066 -2.0454 H 0 0 -0.6785 -0.3555 -2.3075 H 0 0 -2.4401 -0.3918 -2.4951 H 0 0 -0.2489 4.3051 -1.2101 H 0 0 -0.7219 4.4640 1.9698 H 0 0 -5.3848 3.5791 2.3037 H 0 0 -5.0466 -0.0082 0.9412 H 0 0 0.6119 -4.5621 -0.8770 H 0 0 -2.4893 -4.1202 0.1243 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 70 > 3.44409 > -11.91901 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8144 4.5131 -2.3009 N 0 0 1.6665 3.5233 -2.6578 C 0 0 -0.2818 4.1960 -1.5530 C 0 0 1.5969 2.2084 -2.3735 N 0 0 -0.4485 2.8475 -1.2020 C 0 0 0.5078 1.9411 -1.6358 C 0 0 -1.4248 2.2082 -0.4766 N 0 0 -1.0720 0.9402 -0.4697 C 0 0 0.0959 0.7277 -1.1518 N 0 0 -1.1817 5.1708 -1.1656 N 0 0 3.5292 -4.8619 -1.7637 P 0 0 3.4948 -5.9994 -0.6189 O 0 0 2.3308 -6.5089 0.3768 P 0 0 1.6235 -5.1480 0.8761 O 0 0 0.5701 -4.8668 2.0665 P 0 0 0.0890 -2.6317 -0.5675 C 0 0 3 0 0 0 0.6094 -1.3510 -0.1738 O 0 0 -0.6508 -2.3726 -1.8691 C 0 0 3 0 0 0 0.7747 -0.5406 -1.3564 C 0 0 3 0 0 0 0.2274 -1.3352 -2.5421 C 0 0 3 0 0 0 -0.8069 -3.1945 0.5263 C 0 0 -0.0605 -3.4190 1.7184 O 0 0 -0.6248 -5.9195 1.7818 O 0 0 1.1675 -4.9736 3.4399 O 0 0 1.2373 -7.1526 -0.6249 O 0 0 2.8040 -7.4256 1.4661 O 0 0 3.6374 -3.4870 -0.9211 O 0 0 2.4037 -4.9296 -2.7527 O 0 0 5.0090 -5.0274 -2.3928 O 0 0 1.3088 -1.9444 -3.2436 O 0 0 -0.8351 -3.5408 -2.6398 O 0 0 2.5197 3.8324 -3.2521 H 0 0 -1.6228 0.1431 0.0100 H 0 0 -1.0270 6.1310 -1.4405 H 0 0 -1.9926 4.9335 -0.6106 H 0 0 0.9402 -3.3006 -0.7207 H 0 0 -1.6348 -1.9342 -1.6649 H 0 0 1.8458 -0.3292 -1.4563 H 0 0 -0.3213 -0.7317 -3.2713 H 0 0 -1.5930 -2.4773 0.7837 H 0 0 -1.2885 -4.1207 0.1987 H 0 0 -1.3120 -6.0526 2.4690 H 0 0 0.4746 -7.6373 -0.2434 H 0 0 3.6329 -2.6320 -1.4014 H 0 0 5.2557 -4.4859 -3.1725 H 0 0 1.8196 -2.4840 -2.6180 H 0 0 0.0420 -3.9069 -2.8453 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 71 > 3.45971 > -11.90339 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7563 -1.8795 -2.5059 N 0 0 -0.8997 -1.6034 -1.4952 C 0 0 -2.9818 -1.2829 -2.5036 C 0 0 -1.0754 -0.7862 -0.4379 N 0 0 -3.2705 -0.4171 -1.4375 C 0 0 -2.2935 -0.2230 -0.4698 C 0 0 -4.3948 0.3160 -1.1471 N 0 0 -4.1126 0.9403 -0.0249 C 0 0 -2.8502 0.6498 0.4265 N 0 0 -3.8938 -1.5304 -3.5125 N 0 0 3.5305 -1.4412 -3.0683 P 0 0 2.3451 -0.5449 -2.4445 O 0 0 2.3333 0.8857 -1.7010 P 0 0 3.1354 0.6542 -0.3210 O 0 0 2.7764 -0.1600 1.0256 P 0 0 -0.2209 1.9752 2.4323 C 0 0 3 0 0 0 -1.0961 1.9522 1.2817 O 0 0 -0.8224 1.0167 3.4663 C 0 0 3 0 0 0 -2.2664 1.2015 1.6311 C 0 0 3 0 0 0 -1.8064 0.1895 2.6640 C 0 0 3 0 0 0 1.2041 1.6992 1.9680 C 0 0 1.3169 0.3711 1.4743 O 0 0 2.4770 -1.6604 0.5042 O 0 0 3.8311 -0.0862 2.0919 O 0 0 3.3507 1.7845 -2.5795 O 0 0 0.9690 1.4902 -1.5391 O 0 0 4.5030 -1.7450 -1.8136 O 0 0 4.2287 -0.8344 -4.2504 O 0 0 2.8468 -2.8750 -3.3637 O 0 0 -2.8770 -0.2485 3.4816 O 0 0 0.1260 0.1894 4.1127 O 0 0 0.0561 -2.1125 -1.5476 H 0 0 -4.7783 1.6109 0.5018 H 0 0 -3.6498 -2.1601 -4.2647 H 0 0 -4.8028 -1.0874 -3.5054 H 0 0 -0.2577 2.9964 2.8301 H 0 0 -1.3500 1.5823 4.2447 H 0 0 -2.9987 1.8960 2.0637 H 0 0 -1.3153 -0.6902 2.2351 H 0 0 1.9086 1.8351 2.7949 H 0 0 1.4751 2.3865 1.1600 H 0 0 1.7990 -1.7926 -0.1907 H 0 0 4.2628 1.4579 -2.7324 H 0 0 4.1248 -2.1601 -1.0095 H 0 0 2.3041 -2.9839 -4.1735 H 0 0 -3.5247 -0.6864 2.9035 H 0 0 0.7329 0.7684 4.6044 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 72 > 3.45972 > -11.90338 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1216 -0.4143 0.2945 N 0 0 4.9557 -1.0873 0.4296 C 0 0 6.1434 0.7072 -0.4816 C 0 0 3.7557 -0.8057 -0.1104 N 0 0 4.9379 1.0878 -1.0919 C 0 0 3.8162 0.3026 -0.8639 C 0 0 4.6306 2.1443 -1.9143 N 0 0 3.3490 2.0098 -2.1771 C 0 0 2.8069 0.9108 -1.5604 N 0 0 7.3098 1.4299 -0.6483 N 0 0 0.8231 2.2029 2.5866 P 0 0 0.1825 0.8241 3.1257 O 0 0 0.4164 0.0033 4.4956 P 0 0 -0.2029 -1.4556 4.1786 O 0 0 0.1059 -2.5436 3.0252 P 0 0 0.3400 -1.3087 -0.6919 C 0 0 3 0 0 0 0.9917 -0.0578 -0.4064 O 0 0 0.9536 -1.7742 -2.0015 C 0 0 3 0 0 0 1.4070 0.5342 -1.6527 C 0 0 3 0 0 0 1.0996 -0.4702 -2.7610 C 0 0 3 0 0 0 0.5625 -2.2795 0.4579 C 0 0 0.0311 -1.7054 1.6456 O 0 0 1.6802 -2.8626 3.2190 O 0 0 -0.7777 -3.7567 3.0703 O 0 0 2.0120 -0.2560 4.5195 O 0 0 -0.1298 0.6582 5.7300 O 0 0 2.3022 1.7957 2.0810 O 0 0 0.7871 3.3314 3.5753 O 0 0 0.0148 2.4815 1.2155 O 0 0 -0.1416 -0.0969 -3.3587 O 0 0 0.1509 -2.7118 -2.6864 O 0 0 4.9948 -1.9710 1.0572 H 0 0 2.7629 2.6722 -2.7997 H 0 0 7.3229 2.2630 -1.2208 H 0 0 8.1566 1.1244 -0.1886 H 0 0 -0.7338 -1.1063 -0.7942 H 0 0 1.9461 -2.2099 -1.8361 H 0 0 0.8355 1.4625 -1.7732 H 0 0 1.8500 -0.5116 -3.5563 H 0 0 1.6303 -2.4580 0.6145 H 0 0 0.0649 -3.2354 0.2671 H 0 0 2.3180 -2.1175 3.2144 H 0 0 2.6059 0.4746 4.7945 H 0 0 2.9174 2.5032 1.7929 H 0 0 -0.0226 1.7747 0.5369 H 0 0 -0.3922 -0.8106 -3.9700 H 0 0 0.0538 -3.4912 -2.1136 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 73 > 3.4708 > -11.8923 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5707 -3.8034 3.2072 N 0 0 -0.0857 -2.6580 3.5083 C 0 0 1.3863 -3.8235 2.1134 C 0 0 -0.0592 -1.4772 2.8610 N 0 0 1.4856 -2.6385 1.3681 C 0 0 0.7493 -1.5422 1.7919 C 0 0 2.2077 -2.3274 0.2411 N 0 0 1.9174 -1.0696 -0.0158 C 0 0 1.0259 -0.5535 0.8859 N 0 0 2.0788 -4.9684 1.7667 N 0 0 -2.9102 -1.8966 -0.6471 P 0 0 -2.5826 -0.3599 -1.0057 O 0 0 -2.7578 0.4804 -2.3719 P 0 0 -1.9299 1.8396 -2.1175 O 0 0 -2.1199 3.0179 -1.0322 P 0 0 1.0875 2.5401 -0.5113 C 0 0 3 0 0 0 0.3973 1.2809 -0.4516 O 0 0 1.0995 3.0644 0.9137 C 0 0 3 0 0 0 0.4693 0.7875 0.8990 C 0 0 3 0 0 0 1.3034 1.7834 1.6959 C 0 0 3 0 0 0 0.4486 3.4553 -1.5510 C 0 0 -0.8204 3.9694 -1.1644 O 0 0 -3.3001 3.9206 -1.6724 O 0 0 -2.4109 2.5487 0.3640 O 0 0 -1.8379 -0.3194 -3.4338 O 0 0 -4.1799 0.6827 -2.8061 O 0 0 -1.6913 -2.7180 -1.3207 O 0 0 -4.2743 -2.3677 -1.0589 O 0 0 -2.6113 -2.0234 0.9347 O 0 0 0.8217 1.9241 3.0211 O 0 0 2.1634 3.9707 1.1335 O 0 0 -0.7179 -2.6992 4.3886 H 0 0 2.3202 -0.4926 -0.8371 H 0 0 1.9782 -5.8029 2.3284 H 0 0 2.6818 -4.9807 0.9553 H 0 0 2.1114 2.3252 -0.8454 H 0 0 0.1610 3.5486 1.2053 H 0 0 -0.5563 0.7078 1.2772 H 0 0 2.3654 1.5134 1.7447 H 0 0 0.3380 2.9361 -2.5086 H 0 0 1.0973 4.3209 -1.7202 H 0 0 -3.1874 4.2683 -2.5824 H 0 0 -0.8970 -0.4860 -3.2127 H 0 0 -0.7706 -2.4776 -1.0832 H 0 0 -3.2824 -1.6997 1.5724 H 0 0 0.8939 1.0553 3.4517 H 0 0 2.0148 4.7413 0.5596 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 74 > 3.52924 > -11.83386 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5619 2.2903 -0.4848 N 0 0 4.1573 1.7053 0.6673 C 0 0 3.9765 1.9060 -1.6558 C 0 0 3.2185 0.7558 0.8455 N 0 0 2.9829 0.9174 -1.5795 C 0 0 2.6682 0.4082 -0.3284 C 0 0 2.2167 0.3192 -2.5497 N 0 0 1.4517 -0.5350 -1.9038 C 0 0 1.6860 -0.5205 -0.5551 N 0 0 4.3551 2.4745 -2.8577 N 0 0 4.1630 -7.9235 -3.0931 P 0 0 2.8635 -6.9840 -3.2712 O 0 0 1.3773 -7.0884 -2.6520 P 0 0 0.5554 -5.8910 -3.3541 O 0 0 0.7276 -4.2874 -3.3058 P 0 0 -0.4246 -3.1649 0.2815 C 0 0 3 0 0 0 -0.2490 -1.7622 -0.0114 O 0 0 0.7230 -3.5438 1.2110 C 0 0 3 0 0 0 1.0403 -1.3331 0.4632 C 0 0 3 0 0 0 1.8266 -2.5867 0.8173 C 0 0 3 0 0 0 -0.5367 -3.9296 -1.0380 C 0 0 0.6990 -3.8974 -1.7386 O 0 0 2.2769 -4.0580 -3.7106 O 0 0 -0.2433 -3.5320 -4.1670 O 0 0 0.7682 -8.4153 -3.3465 O 0 0 1.3240 -7.0944 -1.1522 O 0 0 3.7663 -9.2790 -3.8778 O 0 0 4.6246 -8.1117 -1.6785 O 0 0 5.2498 -7.2339 -4.0717 O 0 0 2.7017 -2.3655 1.9108 O 0 0 1.1162 -4.8982 1.1183 O 0 0 4.6576 2.0489 1.5664 H 0 0 0.7171 -1.1795 -2.3658 H 0 0 5.0720 3.1871 -2.8702 H 0 0 3.9210 2.1852 -3.7237 H 0 0 -1.3793 -3.2693 0.8099 H 0 0 0.4299 -3.3627 2.2527 H 0 0 0.8746 -0.6875 1.3342 H 0 0 2.4217 -2.9745 -0.0168 H 0 0 -0.8080 -4.9744 -0.8588 H 0 0 -1.3074 -3.4686 -1.6648 H 0 0 2.9736 -4.5170 -3.1951 H 0 0 0.7739 -8.4819 -4.3251 H 0 0 3.1631 -9.9185 -3.4427 H 0 0 6.1701 -7.5733 -4.0710 H 0 0 3.3437 -1.6879 1.6389 H 0 0 1.4743 -5.0533 0.2280 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 75 > 3.55578 > -11.80732 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7783 -1.7398 2.5323 N 0 0 -2.2893 -1.4699 1.3000 C 0 0 -1.9150 -1.7612 3.5876 C 0 0 -1.0203 -1.2057 0.9382 N 0 0 -0.5641 -1.4933 3.3158 C 0 0 -0.2033 -1.2294 2.0014 C 0 0 0.5327 -1.4360 4.1407 N 0 0 1.5382 -1.1343 3.3488 C 0 0 1.1436 -0.9901 2.0424 N 0 0 -2.3661 -2.0326 4.8655 N 0 0 -0.8060 2.8810 1.0597 P 0 0 -1.4401 1.8591 -0.0158 O 0 0 -2.5094 2.0822 -1.2036 P 0 0 -2.8107 0.6089 -1.7817 O 0 0 -2.0065 -0.3528 -2.7951 P 0 0 1.6434 -0.3411 -1.3163 C 0 0 3 0 0 0 1.3381 0.1747 -0.0089 O 0 0 1.8595 -1.8285 -1.0856 C 0 0 3 0 0 0 2.0434 -0.6298 0.9600 C 0 0 3 0 0 0 2.6344 -1.8305 0.2191 C 0 0 3 0 0 0 0.5386 0.0207 -2.3001 C 0 0 -0.6355 -0.7327 -2.0313 O 0 0 -2.8532 -1.7296 -2.7285 O 0 0 -1.8442 0.1957 -4.1834 O 0 0 -3.8738 2.4497 -0.4169 O 0 0 -2.1025 3.0898 -2.2390 O 0 0 -0.1656 4.0551 0.1512 O 0 0 0.1598 2.2657 2.0295 O 0 0 -2.0728 3.6001 1.7582 O 0 0 4.0158 -1.5803 -0.0352 O 0 0 2.5405 -2.4581 -2.1493 O 0 0 -3.0196 -1.4643 0.4984 H 0 0 2.5659 -1.0045 3.6607 H 0 0 -3.3473 -2.2198 5.0202 H 0 0 -1.7249 -2.0461 5.6469 H 0 0 2.5686 0.1446 -1.6540 H 0 0 0.9072 -2.3469 -0.9298 H 0 0 2.8231 0.0078 1.3943 H 0 0 2.5636 -2.7836 0.7523 H 0 0 0.8585 -0.2048 -3.3225 H 0 0 0.2991 1.0862 -2.2271 H 0 0 -3.0106 -2.1477 -1.8556 H 0 0 -4.2040 1.8323 0.2700 H 0 0 -0.7394 4.5228 -0.4924 H 0 0 -2.5558 3.1237 2.4665 H 0 0 4.4682 -1.5530 0.8254 H 0 0 3.4093 -2.0316 -2.2429 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 76 > 3.55733 > -11.80577 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.1539 -0.8564 -2.7549 N 0 0 6.3668 0.2354 -2.6066 C 0 0 6.6878 -2.0630 -2.3209 C 0 0 5.1346 0.3190 -2.0688 N 0 0 5.4090 -2.0848 -1.7430 C 0 0 4.7158 -0.8867 -1.6534 C 0 0 4.6641 -3.1131 -1.2191 N 0 0 3.5421 -2.5538 -0.8188 C 0 0 3.5239 -1.2052 -1.0559 N 0 0 7.4532 -3.2066 -2.4510 N 0 0 -4.8771 0.5451 -1.1248 P 0 0 -4.3639 -0.3873 0.0892 O 0 0 -4.3872 -1.9889 0.2842 P 0 0 -3.7503 -2.2016 1.7534 O 0 0 -2.3026 -1.8207 2.3623 P 0 0 0.5124 -0.8829 0.4052 C 0 0 3 0 0 0 1.9164 -0.6120 0.5496 O 0 0 0.2885 -1.1940 -1.0681 C 0 0 3 0 0 0 2.4557 -0.2719 -0.7436 C 0 0 3 0 0 0 1.2815 -0.2564 -1.7202 C 0 0 3 0 0 0 0.1088 -2.0097 1.3453 C 0 0 -1.2743 -2.2939 1.2085 O 0 0 -2.2805 -0.2059 2.2747 O 0 0 -2.0438 -2.3786 3.7313 O 0 0 -5.9522 -2.3230 0.5129 O 0 0 -3.7259 -2.7781 -0.8069 O 0 0 -4.6144 2.0412 -0.5733 O 0 0 -4.2538 0.2360 -2.4537 O 0 0 -6.4848 0.3956 -1.0628 O 0 0 1.6319 -0.6589 -3.0289 O 0 0 -1.0327 -0.8952 -1.4794 O 0 0 6.7863 1.1672 -2.9703 H 0 0 2.7185 -3.0779 -0.3548 H 0 0 7.1047 -4.0995 -2.1292 H 0 0 8.3699 -3.1495 -2.8730 H 0 0 -0.0382 0.0262 0.6788 H 0 0 0.5063 -2.2374 -1.3228 H 0 0 2.9052 0.7239 -0.6622 H 0 0 0.8605 0.7552 -1.7818 H 0 0 0.6703 -2.9227 1.1203 H 0 0 0.3512 -1.7478 2.3817 H 0 0 -1.5371 0.2808 2.6900 H 0 0 -6.5479 -2.3531 -0.2658 H 0 0 -4.7588 2.8010 -1.1765 H 0 0 -7.0278 0.8157 -1.7634 H 0 0 0.8105 -0.7155 -3.5465 H 0 0 -1.6335 -1.4594 -0.9633 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 77 > 3.56479 > -11.79831 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3748 -3.9291 2.1968 N 0 0 -0.6878 -2.9958 1.2677 C 0 0 0.6859 -3.6997 3.0233 C 0 0 -0.0863 -1.8158 1.0233 N 0 0 1.3858 -2.4958 2.8477 C 0 0 0.9498 -1.6291 1.8556 C 0 0 2.4804 -1.9768 3.4969 N 0 0 2.7088 -0.8212 2.9112 C 0 0 1.8070 -0.5626 1.9127 N 0 0 1.0460 -4.6235 3.9863 N 0 0 -2.1213 -1.2350 -3.1216 P 0 0 -2.3645 -1.1312 -1.5351 O 0 0 -3.4003 -0.3387 -0.5911 P 0 0 -3.2363 1.2145 -1.0034 O 0 0 -3.3473 2.5552 -0.1109 P 0 0 0.0270 1.4735 -0.1697 C 0 0 3 0 0 0 0.5038 1.2420 1.1673 O 0 0 1.2561 1.4295 -1.0625 C 0 0 3 0 0 0 1.8024 0.6284 1.0848 C 0 0 3 0 0 0 2.0901 0.3636 -0.3879 C 0 0 3 0 0 0 -0.7072 2.8049 -0.2347 C 0 0 -1.8886 2.7499 0.5586 O 0 0 -3.4700 3.7371 -1.2081 O 0 0 -4.4788 2.5347 0.8769 O 0 0 -4.8587 -0.7209 -1.1722 O 0 0 -3.2312 -0.6067 0.8765 O 0 0 -3.3869 -2.0781 -3.6687 O 0 0 -0.7941 -1.8194 -3.5112 O 0 0 -2.3829 0.2510 -3.6976 O 0 0 3.4648 0.5373 -0.6858 O 0 0 0.9306 1.0562 -2.3883 O 0 0 -1.5379 -3.2319 0.6368 H 0 0 3.5059 -0.1359 3.1660 H 0 0 0.5164 -5.4794 4.0805 H 0 0 1.8331 -4.4517 4.5969 H 0 0 -0.6615 0.6590 -0.4123 H 0 0 1.7925 2.3861 -1.0877 H 0 0 2.5262 1.3321 1.5139 H 0 0 1.7955 -0.6377 -0.7222 H 0 0 -0.9520 3.0625 -1.2682 H 0 0 -0.0866 3.6059 0.1800 H 0 0 -2.8249 3.7885 -1.9442 H 0 0 -5.0792 -0.4839 -2.0974 H 0 0 -4.2947 -1.7521 -3.4965 H 0 0 -1.6695 0.9199 -3.6259 H 0 0 3.9601 -0.1159 -0.1625 H 0 0 0.3489 1.7449 -2.7521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 78 > 3.56615 > -11.79695 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3149 -0.3768 -0.6940 N 0 0 4.9123 -1.6078 -1.0899 C 0 0 4.3813 0.4940 -0.2125 C 0 0 3.6715 -2.1324 -1.0803 N 0 0 3.0532 0.0439 -0.1624 C 0 0 2.7868 -1.2453 -0.5993 C 0 0 1.8990 0.6592 0.2547 N 0 0 0.9495 -0.2327 0.0719 C 0 0 1.4370 -1.4076 -0.4323 N 0 0 4.7411 1.7618 0.2044 N 0 0 0.1517 3.3867 1.6768 P 0 0 -1.1124 2.3818 1.6538 O 0 0 -2.3871 2.2706 0.6708 P 0 0 -3.3769 1.2546 1.4395 O 0 0 -3.2685 -0.3102 1.8142 P 0 0 -1.6149 -2.9504 -0.4725 C 0 0 3 0 0 0 -0.3731 -2.7582 0.2280 O 0 0 -1.4198 -2.2460 -1.8059 C 0 0 3 0 0 0 0.6808 -2.6068 -0.7465 C 0 0 3 0 0 0 0.0273 -2.5726 -2.1284 C 0 0 3 0 0 0 -2.7726 -2.4465 0.3800 C 0 0 -2.7622 -1.0264 0.4572 O 0 0 -1.9809 -0.3825 2.7899 O 0 0 -4.5243 -0.8829 2.4063 O 0 0 -3.1312 3.6953 0.8465 O 0 0 -2.0773 1.8944 -0.7481 O 0 0 0.6089 3.4662 0.1290 O 0 0 1.2320 2.9960 2.6418 O 0 0 -0.5157 4.8332 1.9481 O 0 0 0.1486 -3.8559 -2.7394 O 0 0 -2.3141 -2.6950 -2.8010 O 0 0 5.6958 -2.2577 -1.4644 H 0 0 -0.0978 -0.0799 0.2880 H 0 0 5.7091 2.0486 0.1544 H 0 0 4.0467 2.4032 0.5629 H 0 0 -1.7497 -4.0302 -0.6140 H 0 0 -1.5199 -1.1595 -1.7035 H 0 0 1.3560 -3.4619 -0.6277 H 0 0 0.4761 -1.8512 -2.8179 H 0 0 -2.7002 -2.8652 1.3898 H 0 0 -3.7291 -2.7473 -0.0583 H 0 0 -1.1303 -0.0030 2.4829 H 0 0 -2.7694 4.4787 0.3802 H 0 0 1.4417 3.9326 -0.0962 H 0 0 0.0706 5.6018 2.1141 H 0 0 -0.2161 -4.5239 -2.1353 H 0 0 -3.2162 -2.5033 -2.4932 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 79 > 3.5953 > -11.7678 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4361 1.5351 3.6404 N 0 0 0.1577 1.6915 2.4354 C 0 0 -0.3654 0.3176 4.2497 C 0 0 0.8349 0.7844 1.7072 N 0 0 0.3268 -0.6992 3.5728 C 0 0 0.8820 -0.4001 2.3352 C 0 0 0.5763 -2.0055 3.9144 N 0 0 1.2675 -2.4932 2.9083 C 0 0 1.4695 -1.5639 1.9168 N 0 0 -0.9541 0.1080 5.4826 N 0 0 -2.8367 -0.7336 0.3299 P 0 0 -2.0762 0.6621 0.0575 O 0 0 -2.5107 1.9919 -0.7476 P 0 0 -1.1945 2.9241 -0.7511 O 0 0 0.2715 2.7672 -1.4063 P 0 0 2.0903 -0.7107 -1.3508 C 0 0 3 0 0 0 2.5399 -0.6198 0.0142 O 0 0 0.9125 -1.6700 -1.2979 C 0 0 3 0 0 0 2.1972 -1.8498 0.6885 C 0 0 3 0 0 0 1.4033 -2.7028 -0.3037 C 0 0 3 0 0 0 1.7762 0.6758 -1.8981 C 0 0 0.6105 1.1948 -1.2741 O 0 0 0.0081 2.9865 -2.9867 O 0 0 1.3037 3.6886 -0.8227 O 0 0 -2.6427 1.4813 -2.2756 O 0 0 -3.7428 2.6608 -0.2106 O 0 0 -4.2659 -0.2885 0.9411 O 0 0 -2.0841 -1.7074 1.1887 O 0 0 -3.2166 -1.3003 -1.1345 O 0 0 2.2945 -3.6117 -0.9482 O 0 0 0.5843 -2.2103 -2.5595 O 0 0 0.0739 2.6802 1.9977 H 0 0 1.6424 -3.5052 2.8353 H 0 0 -1.4437 0.8660 5.9381 H 0 0 -0.9003 -0.7955 5.9331 H 0 0 2.9155 -1.1294 -1.9412 H 0 0 0.0226 -1.1810 -0.8885 H 0 0 3.1374 -2.3273 0.9891 H 0 0 0.5891 -3.2904 0.1311 H 0 0 1.5929 0.6266 -2.9759 H 0 0 2.6130 1.3555 -1.7067 H 0 0 -0.6656 2.4402 -3.4430 H 0 0 -1.9088 0.9610 -2.6658 H 0 0 -4.8274 0.3326 0.4303 H 0 0 -2.5262 -1.7604 -1.6577 H 0 0 2.6173 -4.2301 -0.2706 H 0 0 1.3602 -2.6960 -2.8876 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 80 > 3.67872 > -11.68438 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4586 4.1127 -2.4870 N 0 0 1.3802 2.7637 -2.4160 C 0 0 1.7323 4.8128 -1.3488 C 0 0 1.5389 1.9677 -1.3424 N 0 0 1.9129 4.0728 -0.1696 C 0 0 1.8038 2.6909 -0.2443 C 0 0 2.1909 4.4679 1.1162 N 0 0 2.2488 3.3525 1.8103 C 0 0 2.0212 2.2457 1.0319 N 0 0 1.8237 6.1919 -1.3703 N 0 0 -5.5837 -2.9134 1.6079 P 0 0 -5.3691 -1.7293 0.5329 O 0 0 -4.0246 -0.9809 0.0430 P 0 0 -3.2094 -2.1418 -0.7291 O 0 0 -1.8258 -2.0738 -1.5612 P 0 0 1.4140 -1.0709 0.4045 C 0 0 3 0 0 0 0.9172 0.1717 0.9339 O 0 0 2.8809 -0.8221 0.1046 C 0 0 3 0 0 0 2.0195 0.8834 1.5307 C 0 0 3 0 0 0 3.2814 0.0594 1.2681 C 0 0 3 0 0 0 0.6097 -1.4708 -0.8224 C 0 0 -0.7343 -1.7146 -0.4237 O 0 0 -1.5305 -3.6263 -1.9027 O 0 0 -1.8600 -1.1584 -2.7499 O 0 0 -4.5510 -0.0286 -1.1523 O 0 0 -3.2666 -0.2745 1.1279 O 0 0 -5.1880 -2.2269 3.0172 O 0 0 -4.8677 -4.1980 1.3124 O 0 0 -7.1920 -3.0439 1.7063 O 0 0 4.4267 0.8297 0.9614 O 0 0 3.6099 -2.0351 0.0858 O 0 0 1.1600 2.2576 -3.3496 H 0 0 2.4515 3.2835 2.8705 H 0 0 1.6840 6.6883 -2.2397 H 0 0 2.0269 6.7084 -0.5253 H 0 0 1.2875 -1.8318 1.1859 H 0 0 3.0320 -0.3123 -0.8534 H 0 0 1.8238 0.9364 2.6083 H 0 0 3.5193 -0.5615 2.1407 H 0 0 1.0148 -2.3809 -1.2756 H 0 0 0.6060 -0.6687 -1.5665 H 0 0 -0.7752 -3.8484 -2.4876 H 0 0 -3.9251 0.6055 -1.5624 H 0 0 -4.2389 -2.1120 3.2369 H 0 0 -7.6717 -3.5289 1.0015 H 0 0 4.6155 1.3919 1.7319 H 0 0 4.5510 -1.8070 -0.0037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 81 > 3.71432 > -11.64878 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2332 -5.2645 2.5226 N 0 0 -2.4049 -4.4948 1.4220 C 0 0 -1.4376 -4.8012 3.5301 C 0 0 -1.8850 -3.2822 1.1544 N 0 0 -0.8461 -3.5413 3.3495 C 0 0 -1.1095 -2.8653 2.1672 C 0 0 -0.0114 -2.8015 4.1532 N 0 0 0.2321 -1.7011 3.4735 C 0 0 -0.4069 -1.6946 2.2622 N 0 0 -1.2317 -5.5520 4.6720 N 0 0 -0.9399 0.0988 -4.0531 P 0 0 -0.6516 1.5368 -4.7205 O 0 0 0.5195 2.6316 -4.5519 P 0 0 0.8861 2.6214 -2.9815 O 0 0 2.0592 3.3586 -2.1523 P 0 0 1.1081 1.1345 0.8895 C 0 0 3 0 0 0 1.0282 -0.2918 1.0532 O 0 0 -0.3246 1.6554 0.8350 C 0 0 3 0 0 0 -0.3470 -0.6509 1.2594 C 0 0 3 0 0 0 -1.0774 0.6247 1.6474 C 0 0 3 0 0 0 1.9066 1.4308 -0.3725 C 0 0 1.9130 2.8249 -0.6328 O 0 0 3.4145 2.6599 -2.6930 O 0 0 2.0503 4.8549 -2.2780 O 0 0 1.7984 1.9349 -5.2534 O 0 0 0.1823 3.9861 -5.1045 O 0 0 0.5065 -0.6186 -3.9764 O 0 0 -1.9910 -0.7171 -4.7483 O 0 0 -1.2752 0.4136 -2.5047 O 0 0 -2.4412 0.5837 1.2665 O 0 0 -0.4412 2.9540 1.3888 O 0 0 -3.0465 -4.9133 0.6542 H 0 0 0.8585 -0.8846 3.8064 H 0 0 -1.6736 -6.4566 4.7611 H 0 0 -0.6409 -5.2082 5.4171 H 0 0 1.6359 1.5507 1.7570 H 0 0 -0.7084 1.6975 -0.1897 H 0 0 -0.7284 -1.0628 0.3172 H 0 0 -1.0232 0.8483 2.7193 H 0 0 1.4885 0.8795 -1.2224 H 0 0 2.9400 1.0874 -0.2535 H 0 0 3.4906 1.6825 -2.6683 H 0 0 2.0836 1.0454 -4.9567 H 0 0 1.2244 -0.1869 -3.4668 H 0 0 -2.1782 0.7134 -2.2664 H 0 0 -2.8565 -0.1530 1.7466 H 0 0 -0.1122 2.9270 2.3033 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 82 > 3.71743 > -11.64567 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 0 0 999 V2000 4.7133 3.4784 0.5974 N 0 0 5.0869 2.2023 0.8521 C 0 0 3.4318 3.7171 0.1938 C 0 0 4.3533 1.0758 0.7639 N 0 0 2.5821 2.6063 0.0702 C 0 0 3.1021 1.3542 0.3656 C 0 0 1.2645 2.5059 -0.3072 N 0 0 0.9877 1.2212 -0.2440 C 0 0 2.0672 0.4810 0.1620 N 0 0 3.0021 5.0030 -0.0762 N 0 0 -1.7345 2.1058 2.7114 P 0 0 -3.0636 1.4071 2.1197 O 0 0 -3.3051 0.6179 0.7305 P 0 0 -2.4986 -0.7592 0.9467 O 0 0 -2.7653 -2.0700 1.8454 P 0 0 0.1965 -2.2972 0.3600 C 0 0 1 0 0 0 0.9629 -1.3509 1.1236 O 0 0 1.1907 -2.9321 -0.5962 C 0 0 2 0 0 0 2.1059 -0.9595 0.3395 C 0 0 1 0 0 0 2.0469 -1.7389 -0.9720 C 0 0 1 0 0 0 -0.4832 -3.2901 1.2913 C 0 0 -1.2981 -2.6156 2.2441 O 0 0 -3.3152 -1.4684 3.2431 O 0 0 -3.6793 -3.0814 1.2165 O 0 0 -4.8581 0.1778 0.8144 O 0 0 -2.9310 1.3914 -0.4993 O 0 0 -2.1160 2.4905 4.2333 O 0 0 -1.2344 3.2655 1.8988 O 0 0 -0.6589 0.9125 2.8794 O 0 0 3.3374 -2.1575 -1.3823 O 0 0 0.5563 -3.5140 -1.7188 O 0 0 6.1155 2.0715 1.1702 H 0 0 0.0304 0.7763 -0.4791 H 0 0 2.0509 5.1772 -0.3720 H 0 0 3.6437 5.7771 0.0294 H 0 0 -0.5616 -1.7364 -0.1969 H 0 0 1.7967 -3.7043 -0.1079 H 0 0 3.0009 -1.2044 0.9226 H 0 0 1.5986 -1.1707 -1.7958 H 0 0 -1.0884 -4.0119 0.7336 H 0 0 0.2653 -3.8461 1.8656 H 0 0 -2.7830 -0.7946 3.7158 H 0 0 -5.2743 -0.2478 0.0347 H 0 0 -2.4443 1.7863 4.8318 H 0 0 -0.8835 0.1328 3.4296 H 0 0 3.8712 -1.3569 -1.5231 H 0 0 0.0255 -2.8281 -2.1580 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 83 > 3.72161 > -11.64149 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3833 -4.0551 3.4394 N 0 0 2.1067 -3.8103 3.8189 C 0 0 3.8945 -3.3675 2.3772 C 0 0 1.2187 -2.9508 3.2832 N 0 0 3.0471 -2.4436 1.7458 C 0 0 1.7603 -2.2988 2.2426 C 0 0 3.2473 -1.6041 0.6764 N 0 0 2.1089 -0.9599 0.5275 C 0 0 1.1733 -1.3497 1.4474 N 0 0 5.1928 -3.5813 1.9539 N 0 0 -0.5962 6.1563 -3.1313 P 0 0 -1.3845 5.2243 -4.1865 O 0 0 -1.5629 3.6211 -4.2433 P 0 0 -2.4922 3.2735 -2.9719 O 0 0 -3.0930 1.8730 -2.4398 P 0 0 -1.1391 0.9092 0.3877 C 0 0 3 0 0 0 -0.6847 -0.4545 0.2988 O 0 0 -0.3340 1.5123 1.5245 C 0 0 3 0 0 0 -0.1845 -0.8523 1.5937 C 0 0 3 0 0 0 -0.2861 0.3639 2.5127 C 0 0 3 0 0 0 -0.9259 1.6152 -0.9431 C 0 0 -1.8024 1.0505 -1.9143 O 0 0 -3.8763 2.2887 -1.0869 O 0 0 -3.9331 1.1283 -3.4362 O 0 0 -2.5472 3.3975 -5.5058 O 0 0 -0.2768 2.8508 -4.3125 O 0 0 0.9617 5.8454 -3.4323 O 0 0 -0.9951 5.9664 -1.6968 O 0 0 -0.7877 7.6612 -3.6860 O 0 0 -1.5130 0.2937 3.2372 O 0 0 -0.9383 2.6771 2.0442 O 0 0 1.7535 -4.3845 4.6686 H 0 0 1.9140 -0.2073 -0.2241 H 0 0 5.7713 -4.2556 2.4361 H 0 0 5.5699 -3.0697 1.1677 H 0 0 -2.2103 0.8847 0.6237 H 0 0 0.6805 1.7578 1.1875 H 0 0 -0.8040 -1.6896 1.9345 H 0 0 0.5245 0.4633 3.2412 H 0 0 0.0948 1.4629 -1.3078 H 0 0 -1.1036 2.6913 -0.8510 H 0 0 -4.7712 2.6834 -1.1609 H 0 0 -3.4050 3.8725 -5.5278 H 0 0 1.2986 5.9602 -4.3463 H 0 0 -1.6307 8.1293 -3.5061 H 0 0 -1.4582 -0.4786 3.8259 H 0 0 -0.4382 2.9361 2.8369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 84 > 3.72236 > -11.64074 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1842 -0.1589 1.6081 N 0 0 2.8329 -0.1858 1.6751 C 0 0 4.8087 -0.9403 0.6806 C 0 0 1.9685 -0.9009 0.9314 N 0 0 3.9931 -1.7250 -0.1499 C 0 0 2.6189 -1.6534 0.0320 C 0 0 4.3017 -2.5983 -1.1646 N 0 0 3.1419 -3.0473 -1.5928 C 0 0 2.0901 -2.5067 -0.8985 N 0 0 6.1870 -0.9497 0.5741 N 0 0 -2.5637 5.6395 0.1053 P 0 0 -2.4248 4.0355 0.1910 O 0 0 -3.5177 2.8602 0.3555 P 0 0 -2.6189 1.5217 0.4380 O 0 0 -1.3744 1.1123 1.3819 P 0 0 -1.3623 -2.5186 -0.0697 C 0 0 3 0 0 0 0.0005 -2.9819 0.0887 O 0 0 -1.4888 -2.0139 -1.5071 C 0 0 3 0 0 0 0.6945 -2.8052 -1.1580 C 0 0 3 0 0 0 -0.0546 -1.7077 -1.8943 C 0 0 3 0 0 0 -1.6526 -1.4646 0.9957 C 0 0 -0.8829 -0.2953 0.7610 O 0 0 -0.2024 2.1287 0.9249 O 0 0 -1.6553 1.0970 2.8557 O 0 0 -4.0551 3.0432 1.8690 O 0 0 -4.5882 2.8274 -0.6951 O 0 0 -3.5791 5.8765 -1.1294 O 0 0 -1.2540 6.3630 -0.0152 O 0 0 -3.4352 6.0503 1.4017 O 0 0 0.1394 -1.7547 -3.2935 O 0 0 -1.9914 -3.0896 -2.3018 O 0 0 2.3882 0.4552 2.4289 H 0 0 3.0023 -3.7574 -2.3967 H 0 0 6.7408 -0.3738 1.1936 H 0 0 6.6475 -1.5321 -0.1116 H 0 0 -2.0115 -3.3837 0.1089 H 0 0 -2.1717 -1.1678 -1.6270 H 0 0 0.6594 -3.7568 -1.7035 H 0 0 0.2291 -0.7120 -1.5356 H 0 0 -1.3895 -1.8428 1.9888 H 0 0 -2.7169 -1.2072 0.9850 H 0 0 -0.2256 3.0539 1.2492 H 0 0 -4.7060 3.7523 2.0575 H 0 0 -4.4523 5.4295 -1.1184 H 0 0 -3.5356 7.0003 1.6233 H 0 0 1.0868 -1.6168 -3.4630 H 0 0 -1.9553 -2.8021 -3.2302 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 85 > 3.73133 > -11.63177 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9405 -3.0189 5.6706 N 0 0 2.9758 -1.6933 5.3963 C 0 0 2.2111 -3.8371 4.8581 C 0 0 2.3726 -1.0233 4.3951 N 0 0 1.5412 -3.2359 3.7814 C 0 0 1.6666 -1.8632 3.6224 C 0 0 0.7423 -3.7657 2.7971 N 0 0 0.3894 -2.7390 2.0540 C 0 0 0.9187 -1.5628 2.5161 N 0 0 2.1433 -5.1972 5.0954 N 0 0 -1.8278 -1.1029 -4.0885 P 0 0 -3.3127 -0.6770 -3.6273 O 0 0 -4.2892 0.5364 -4.0473 P 0 0 -3.5657 1.8636 -3.4744 O 0 0 -3.2817 2.3069 -1.9462 P 0 0 -0.7811 0.2163 0.2298 C 0 0 3 0 0 0 -0.6597 -0.0670 1.6309 O 0 0 0.5618 0.8008 -0.1781 C 0 0 3 0 0 0 0.7375 -0.2459 1.9333 C 0 0 3 0 0 0 1.5135 -0.0491 0.6350 C 0 0 3 0 0 0 -1.9569 1.1473 -0.0134 C 0 0 -2.2124 1.2230 -1.4066 O 0 0 -2.4076 3.6579 -2.1040 O 0 0 -4.5189 2.4597 -1.1091 O 0 0 -4.1008 0.6637 -5.6476 O 0 0 -5.7135 0.3704 -3.6028 O 0 0 -2.0686 -1.8432 -5.5061 O 0 0 -1.0706 -1.9294 -3.0900 O 0 0 -1.0980 0.2743 -4.5121 O 0 0 2.7337 0.6360 0.8598 O 0 0 0.8076 0.6626 -1.5630 O 0 0 3.5702 -1.0911 6.0753 H 0 0 -0.2392 -2.7897 1.1756 H 0 0 2.6378 -5.5935 5.8830 H 0 0 1.6015 -5.8003 4.4911 H 0 0 -0.9579 -0.7293 -0.3001 H 0 0 0.6593 1.8590 0.0932 H 0 0 1.0065 0.4991 2.6909 H 0 0 1.7432 -0.9882 0.1176 H 0 0 -1.7591 2.1479 0.3883 H 0 0 -2.8513 0.7647 0.4904 H 0 0 -1.5955 3.6351 -2.6535 H 0 0 -3.2007 0.8089 -6.0091 H 0 0 -2.5539 -1.3684 -6.2137 H 0 0 -0.7598 0.8691 -3.8109 H 0 0 3.2710 0.0851 1.4544 H 0 0 0.1667 1.2297 -2.0232 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 86 > 3.75949 > -11.60361 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3302 -3.7530 0.6773 N 0 0 -3.8895 -2.5225 0.7564 C 0 0 -1.9817 -3.8717 0.8469 C 0 0 -3.2907 -1.3384 0.9878 N 0 0 -1.2620 -2.6927 1.0954 C 0 0 -1.9681 -1.4993 1.1491 C 0 0 0.0779 -2.4718 1.3037 N 0 0 0.1866 -1.1721 1.4748 C 0 0 -1.0248 -0.5370 1.3898 N 0 0 -1.3636 -5.1056 0.7718 N 0 0 2.1246 -2.4253 -3.5514 P 0 0 1.8533 -0.8352 -3.5062 O 0 0 1.2938 0.1013 -2.3167 P 0 0 1.1115 1.5566 -2.9920 O 0 0 0.3646 2.8810 -2.4451 P 0 0 0.3495 2.5224 1.0091 C 0 0 3 0 0 0 -0.5043 1.5235 0.4274 O 0 0 -0.2994 2.8754 2.3358 C 0 0 3 0 0 0 -1.2537 0.8920 1.4799 C 0 0 3 0 0 0 -0.8094 1.5243 2.7957 C 0 0 3 0 0 0 0.4823 3.7041 0.0597 C 0 0 1.1802 3.2801 -1.1069 O 0 0 0.8135 4.0165 -3.5057 O 0 0 -1.1226 2.7287 -2.3024 O 0 0 -0.2236 -0.4176 -2.1118 O 0 0 2.1313 0.0920 -1.0714 O 0 0 2.8267 -2.6492 -4.9905 O 0 0 0.9146 -3.2819 -3.3173 O 0 0 3.3321 -2.6710 -2.5067 O 0 0 -1.8983 1.6768 3.6902 O 0 0 0.6237 3.4391 3.2478 O 0 0 -4.9642 -2.4875 0.6135 H 0 0 1.1104 -0.6401 1.6572 H 0 0 -1.9167 -5.9313 0.5874 H 0 0 -0.3638 -5.1903 0.8961 H 0 0 1.3358 2.0634 1.1547 H 0 0 -1.1303 3.5800 2.2114 H 0 0 -2.3159 1.0787 1.2852 H 0 0 -0.0257 0.9591 3.3126 H 0 0 1.0681 4.5048 0.5214 H 0 0 -0.4942 4.1128 -0.2195 H 0 0 1.7694 4.1458 -3.6829 H 0 0 -0.8262 -0.4373 -2.8854 H 0 0 3.6291 -2.1297 -5.2102 H 0 0 3.1298 -2.6961 -1.5472 H 0 0 -2.2482 0.7887 3.8761 H 0 0 1.3634 2.8175 3.3563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 87 > 3.81062 > -11.55248 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4064 -3.4116 0.9590 N 0 0 2.7925 -2.8296 -0.0982 C 0 0 3.1614 -2.9230 2.2090 C 0 0 1.9344 -1.7914 -0.1071 N 0 0 2.2778 -1.8373 2.3092 C 0 0 1.7218 -1.3420 1.1399 C 0 0 1.8303 -1.1242 3.3931 N 0 0 1.0203 -0.2143 2.8941 C 0 0 0.9196 -0.2993 1.5328 N 0 0 3.7662 -3.4810 3.3195 N 0 0 2.8900 3.1155 4.8609 P 0 0 3.4484 1.8647 4.0095 O 0 0 4.8950 1.5551 3.3653 P 0 0 5.1487 2.7521 2.3136 O 0 0 4.5471 3.0049 0.8370 P 0 0 0.8026 2.6838 0.0089 C 0 0 3 0 0 0 1.0579 1.2793 -0.1736 O 0 0 0.0391 2.7849 1.3191 C 0 0 3 0 0 0 0.1280 0.5216 0.6337 C 0 0 3 0 0 0 -0.8245 1.5398 1.2638 C 0 0 3 0 0 0 2.1168 3.4505 -0.0385 C 0 0 2.9471 3.0670 1.0512 O 0 0 4.9602 4.5382 0.5305 O 0 0 5.0089 2.0162 -0.1943 O 0 0 5.9282 1.8834 4.5647 O 0 0 5.0418 0.1786 2.7857 O 0 0 2.9577 4.3598 3.8312 O 0 0 3.5954 3.3608 6.1631 O 0 0 1.3047 2.8418 5.0065 O 0 0 -1.9206 1.7554 0.3727 O 0 0 -0.7045 3.9816 1.4071 O 0 0 3.0241 -3.2583 -1.0672 H 0 0 0.4930 0.5226 3.4827 H 0 0 4.3987 -4.2612 3.2052 H 0 0 3.5854 -3.1145 4.2442 H 0 0 0.1808 3.0201 -0.8306 H 0 0 0.7168 2.7288 2.1773 H 0 0 -0.4078 -0.1679 -0.0297 H 0 0 -1.2489 1.2607 2.2313 H 0 0 1.9398 4.5280 0.0320 H 0 0 2.6353 3.2391 -0.9799 H 0 0 4.7053 5.2339 1.1732 H 0 0 5.8989 2.7680 4.9874 H 0 0 2.5043 4.2838 2.9649 H 0 0 0.9937 2.2098 5.6890 H 0 0 -2.4232 0.9242 0.3250 H 0 0 -1.2589 3.9223 2.2037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 88 > 3.86063 > -11.50247 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2792 -4.3925 0.5030 N 0 0 -2.5341 -3.2441 -0.1675 C 0 0 -1.4119 -4.3579 1.5560 C 0 0 -2.0416 -2.0111 0.0570 N 0 0 -0.8381 -3.1161 1.8711 C 0 0 -1.1946 -2.0208 1.0981 C 0 0 0.0595 -2.7478 2.8440 N 0 0 0.2517 -1.4584 2.6624 C 0 0 -0.4916 -0.9684 1.6224 N 0 0 -1.1199 -5.5044 2.2714 N 0 0 1.2491 -1.3186 -2.2104 P 0 0 0.0386 -0.2605 -2.1117 O 0 0 -0.6448 0.7552 -3.1593 P 0 0 0.5206 1.7982 -3.5482 O 0 0 1.0933 3.1248 -2.8330 P 0 0 1.0126 2.1488 0.9621 C 0 0 3 0 0 0 0.8294 0.7406 0.7318 O 0 0 0.1708 2.4505 2.1955 C 0 0 3 0 0 0 -0.5055 0.3950 1.1323 C 0 0 3 0 0 0 -0.9681 1.4456 2.1425 C 0 0 3 0 0 0 0.5578 2.9131 -0.2794 C 0 0 1.4902 2.6740 -1.3312 O 0 0 2.5315 3.3207 -3.5478 O 0 0 0.1951 4.3244 -2.9311 O 0 0 -0.8148 -0.1207 -4.5076 O 0 0 -1.9152 1.3946 -2.6795 O 0 0 0.6497 -2.5222 -3.1079 O 0 0 1.8004 -1.7719 -0.8897 O 0 0 2.3405 -0.6307 -3.1825 O 0 0 -2.1393 2.0900 1.6502 O 0 0 0.9544 2.2081 3.3632 O 0 0 -3.2287 -3.3308 -0.9960 H 0 0 0.9136 -0.8393 3.2508 H 0 0 -1.5557 -6.3796 2.0140 H 0 0 -0.4773 -5.4764 3.0514 H 0 0 2.0821 2.3117 1.1355 H 0 0 -0.1599 3.4926 2.2361 H 0 0 -1.1336 0.4147 0.2347 H 0 0 -1.2087 1.0299 3.1267 H 0 0 0.5415 3.9897 -0.0827 H 0 0 -0.4340 2.5966 -0.6137 H 0 0 3.1681 2.5747 -3.5414 H 0 0 -0.0154 -0.4984 -4.9315 H 0 0 0.2835 -2.3252 -3.9952 H 0 0 2.9460 0.0452 -2.8103 H 0 0 -2.8358 1.4144 1.5833 H 0 0 1.3515 1.3247 3.2851 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 89 > 3.87776 > -11.48534 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6413 -2.2831 3.0054 N 0 0 -2.3041 -2.0887 1.7092 C 0 0 -1.7000 -2.0603 3.9672 C 0 0 -1.1251 -1.6880 1.1980 N 0 0 -0.4316 -1.6405 3.5370 C 0 0 -0.2275 -1.4786 2.1737 C 0 0 0.7119 -1.3393 4.2370 N 0 0 1.5920 -0.9971 3.3215 C 0 0 1.0702 -1.0597 2.0545 N 0 0 -1.9984 -2.2410 5.3048 N 0 0 0.7551 3.7609 -0.9405 P 0 0 -0.7714 3.2441 -0.9274 O 0 0 -2.0292 3.5275 -1.8974 P 0 0 -1.6842 2.7691 -3.2784 O 0 0 -1.2922 1.2498 -3.6531 P 0 0 1.2576 -0.6586 -1.4065 C 0 0 3 0 0 0 0.9007 -0.1500 -0.1093 O 0 0 1.7961 -2.0594 -1.1481 C 0 0 3 0 0 0 1.8060 -0.7163 0.8505 C 0 0 3 0 0 0 2.5031 -1.9068 0.1864 C 0 0 3 0 0 0 0.0483 -0.5802 -2.3239 C 0 0 -0.2979 0.7907 -2.4689 O 0 0 -2.6514 0.4163 -3.3874 O 0 0 -0.7343 1.0855 -5.0377 O 0 0 -3.2055 2.6425 -1.2298 O 0 0 -2.3699 4.9815 -2.0509 O 0 0 1.2677 3.4543 -2.4428 O 0 0 1.6244 3.1727 0.1328 O 0 0 0.6524 5.3726 -0.9038 O 0 0 3.8680 -1.5728 -0.0523 O 0 0 0.7457 -3.0109 -1.0272 O 0 0 -3.0903 -2.2811 0.9871 H 0 0 2.6129 -0.6952 3.5132 H 0 0 -2.9272 -2.5359 5.5731 H 0 0 -1.3015 -2.0678 6.0163 H 0 0 2.0562 -0.0046 -1.7806 H 0 0 2.4543 -2.3888 -1.9579 H 0 0 2.5165 0.0725 1.1266 H 0 0 2.4795 -2.8202 0.7903 H 0 0 -0.8173 -1.0929 -1.8934 H 0 0 0.2757 -1.0075 -3.3053 H 0 0 -3.0799 0.4526 -2.5075 H 0 0 -3.0186 1.7141 -0.9770 H 0 0 0.7598 3.8153 -3.2003 H 0 0 0.4917 5.8176 -0.0446 H 0 0 4.2917 -1.4478 0.8141 H 0 0 0.1383 -2.7085 -0.3317 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 90 > 3.88511 > -11.47799 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0506 3.6424 0.4292 N 0 0 2.4207 2.9443 1.4035 C 0 0 3.0509 3.1420 -0.8404 C 0 0 1.7606 1.7740 1.3085 N 0 0 2.3884 1.9222 -1.0468 C 0 0 1.7835 1.3192 0.0460 C 0 0 2.2092 1.1621 -2.1770 N 0 0 1.5114 0.1187 -1.7812 C 0 0 1.2248 0.1681 -0.4435 N 0 0 3.6802 3.8182 -1.8686 N 0 0 5.1173 -7.4162 -2.4942 P 0 0 3.8730 -6.4865 -2.9258 O 0 0 2.3064 -6.5699 -2.5464 P 0 0 1.6431 -5.3864 -3.4205 O 0 0 1.7323 -3.7788 -3.3153 P 0 0 -0.5092 -2.8643 -0.2190 C 0 0 3 0 0 0 -0.4880 -1.4505 -0.5080 O 0 0 0.3891 -3.0643 0.9972 C 0 0 3 0 0 0 0.4865 -0.8114 0.3339 C 0 0 3 0 0 0 1.3649 -1.9120 0.9054 C 0 0 3 0 0 0 -0.1371 -3.6283 -1.4896 C 0 0 1.2281 -3.4166 -1.8235 O 0 0 3.3216 -3.4858 -3.2479 O 0 0 1.0236 -3.0447 -4.4172 O 0 0 1.8071 -7.9061 -3.3073 O 0 0 1.9972 -6.5277 -1.0796 O 0 0 6.4118 -6.7024 -3.1456 O 0 0 4.9664 -8.8629 -2.8679 O 0 0 5.2985 -7.1623 -0.9091 O 0 0 1.8576 -1.5762 2.1913 O 0 0 1.0396 -4.3187 1.0076 O 0 0 2.4528 3.3886 2.3924 H 0 0 1.1903 -0.6918 -2.4200 H 0 0 4.1427 4.6970 -1.6796 H 0 0 3.6787 3.4453 -2.8083 H 0 0 -1.5425 -3.1245 0.0380 H 0 0 -0.2050 -2.9878 1.9166 H 0 0 -0.0563 -0.2681 1.1170 H 0 0 2.2208 -2.1608 0.2678 H 0 0 -0.2971 -4.7021 -1.3526 H 0 0 -0.7597 -3.2844 -2.3226 H 0 0 3.8554 -3.9276 -2.5537 H 0 0 2.0147 -8.7802 -2.9136 H 0 0 6.5878 -5.7597 -2.9403 H 0 0 5.4179 -6.2441 -0.5858 H 0 0 2.4062 -0.7792 2.0955 H 0 0 1.6554 -4.3221 1.7601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 91 > 3.88684 > -11.47626 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.9822 0.9243 2.3342 N 0 0 4.7141 1.3514 2.1300 C 0 0 6.3482 -0.2976 1.8494 C 0 0 3.7085 0.7265 1.4882 N 0 0 5.3688 -1.0336 1.1641 C 0 0 4.1100 -0.4681 1.0259 C 0 0 5.4068 -2.2739 0.5749 N 0 0 4.1957 -2.4627 0.0953 C 0 0 3.3747 -1.3931 0.3302 N 0 0 7.6302 -0.7795 2.0363 N 0 0 -2.4036 2.6577 0.7641 P 0 0 -1.9518 1.2248 1.3538 O 0 0 -1.2075 0.8304 2.7316 P 0 0 -0.9586 -0.7536 2.5768 O 0 0 -1.9695 -2.0114 2.5593 P 0 0 0.0386 -2.4882 0.2038 C 0 0 3 0 0 0 1.2185 -2.0588 0.9019 O 0 0 0.5379 -2.8068 -1.2003 C 0 0 3 0 0 0 1.9772 -1.2657 -0.0250 C 0 0 3 0 0 0 1.5829 -1.7245 -1.4367 C 0 0 3 0 0 0 -0.6172 -3.6368 0.9583 C 0 0 -0.9907 -3.2689 2.2852 O 0 0 -2.3558 -2.1865 4.1198 O 0 0 -3.1419 -1.8914 1.6307 O 0 0 0.2721 1.4556 2.5474 O 0 0 -1.9227 1.2511 3.9808 O 0 0 -1.0045 3.3932 0.4284 O 0 0 -3.3453 3.4361 1.6344 O 0 0 -2.9865 2.2858 -0.6973 O 0 0 0.9715 -0.6361 -2.1254 O 0 0 1.1560 -4.0869 -1.2526 O 0 0 4.4777 2.3277 2.5385 H 0 0 3.8685 -3.3501 -0.4274 H 0 0 7.8970 -1.6863 1.6776 H 0 0 8.3063 -0.2209 2.5391 H 0 0 -0.6373 -1.6260 0.1593 H 0 0 -0.2776 -2.7958 -1.9299 H 0 0 1.6916 -0.2182 0.1315 H 0 0 2.4246 -2.0703 -2.0447 H 0 0 -1.5072 -3.9939 0.4307 H 0 0 0.0755 -4.4770 1.0663 H 0 0 -3.0019 -1.5661 4.5194 H 0 0 0.9015 1.4129 3.2985 H 0 0 -0.4881 3.7863 1.1639 H 0 0 -3.4215 2.9879 -1.2264 H 0 0 1.6463 0.0566 -2.2291 H 0 0 1.8068 -4.1399 -0.5331 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 92 > 3.90786 > -11.45524 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3982 -3.6048 2.6173 N 0 0 -3.9008 -2.9235 1.5585 C 0 0 -3.7171 -3.5682 3.7992 C 0 0 -2.7823 -2.1775 1.4885 N 0 0 -2.5326 -2.8157 3.8317 C 0 0 -2.1439 -2.1660 2.6689 C 0 0 -1.6294 -2.5814 4.8408 N 0 0 -0.7103 -1.8073 4.3047 C 0 0 -0.9790 -1.5232 2.9918 N 0 0 -4.1849 -4.2484 4.9079 N 0 0 3.5990 0.5954 -3.3245 P 0 0 2.1382 1.2476 -3.5267 O 0 0 1.4835 2.0743 -4.7477 P 0 0 0.0329 2.5370 -4.2151 O 0 0 -0.5203 2.9528 -2.7576 P 0 0 -0.7011 0.2200 0.0594 C 0 0 3 0 0 0 -0.9915 0.2626 1.4652 O 0 0 0.6491 -0.4716 -0.0719 C 0 0 3 0 0 0 -0.1522 -0.6974 2.1322 C 0 0 3 0 0 0 0.5900 -1.4796 1.0557 C 0 0 3 0 0 0 -0.7280 1.6301 -0.5099 C 0 0 -0.4316 1.5889 -1.8956 O 0 0 0.6530 3.8805 -2.1420 O 0 0 -1.8768 3.5964 -2.7731 O 0 0 2.3308 3.4509 -4.7798 O 0 0 1.4548 1.3417 -6.0576 O 0 0 3.7759 -0.3749 -4.6059 O 0 0 3.8069 -0.0903 -2.0056 O 0 0 4.6419 1.7936 -3.6188 O 0 0 1.8946 -1.8369 1.4781 O 0 0 0.8138 -1.0950 -1.3322 O 0 0 -4.4825 -2.9883 0.6454 H 0 0 0.1636 -1.4255 4.8151 H 0 0 -5.0426 -4.7795 4.8436 H 0 0 -3.6779 -4.2204 5.7822 H 0 0 -1.4791 -0.3752 -0.4359 H 0 0 1.4825 0.2257 0.0743 H 0 0 0.5394 -0.1398 2.7756 H 0 0 0.0709 -2.3936 0.7447 H 0 0 -0.0003 2.2691 0.0027 H 0 0 -1.7161 2.0781 -0.3570 H 0 0 1.5549 3.5057 -2.0535 H 0 0 2.3900 3.9975 -3.9682 H 0 0 3.6764 0.0044 -5.5051 H 0 0 4.8223 2.4496 -2.9124 H 0 0 1.8012 -2.4135 2.2555 H 0 0 0.0777 -1.7163 -1.4640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 93 > 3.91312 > -11.44998 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2974 -1.3022 -3.0372 N 0 0 -1.3020 -1.0569 -2.1539 C 0 0 -3.5642 -0.9107 -2.7193 C 0 0 -1.3723 -0.4574 -0.9506 N 0 0 -3.7456 -0.2718 -1.4825 C 0 0 -2.6315 -0.0852 -0.6750 C 0 0 -4.8717 0.2332 -0.8794 N 0 0 -4.4542 0.7172 0.2698 C 0 0 -3.1027 0.5529 0.4404 N 0 0 -4.6151 -1.1388 -3.5879 N 0 0 3.7069 -2.1210 -1.7580 P 0 0 4.0127 -0.6128 -2.2427 O 0 0 3.3311 0.7870 -1.8171 P 0 0 3.6987 0.9518 -0.2556 O 0 0 3.3443 2.1044 0.8156 P 0 0 -0.1041 0.8006 2.1141 C 0 0 3 0 0 0 -1.0566 1.4313 1.2384 O 0 0 -0.7541 -0.5171 2.4955 C 0 0 3 0 0 0 -2.3747 0.9865 1.6207 C 0 0 3 0 0 0 -2.2033 -0.1085 2.6741 C 0 0 3 0 0 0 1.2313 0.6337 1.4060 C 0 0 1.7738 1.9260 1.1540 O 0 0 4.1060 1.6187 2.1576 O 0 0 3.7243 3.4894 0.3762 O 0 0 4.2596 1.8924 -2.5443 O 0 0 1.8694 0.8950 -2.1391 O 0 0 2.2583 -2.4467 -2.3963 O 0 0 3.7877 -2.3381 -0.2749 O 0 0 4.7096 -3.0441 -2.6246 O 0 0 -2.3905 0.4636 3.9677 O 0 0 -0.1795 -1.0788 3.6559 O 0 0 -0.3159 -1.3873 -2.4591 H 0 0 -5.0782 1.1929 1.0143 H 0 0 -4.4432 -1.6007 -4.4704 H 0 0 -5.5531 -0.8459 -3.3506 H 0 0 0.0284 1.4532 2.9870 H 0 0 -0.6692 -1.2378 1.6736 H 0 0 -2.9031 1.8610 2.0189 H 0 0 -2.8954 -0.9511 2.5814 H 0 0 1.1048 0.1288 0.4442 H 0 0 1.9227 0.0547 2.0246 H 0 0 3.9584 0.7105 2.4959 H 0 0 5.2270 1.8792 -2.3826 H 0 0 2.1310 -2.3380 -3.3627 H 0 0 5.6461 -3.1190 -2.3433 H 0 0 -3.3197 0.7442 4.0287 H 0 0 -0.7200 -1.8475 3.9057 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 94 > 3.93551 > -11.42759 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2100 -2.8763 4.2642 N 0 0 -2.1908 -2.4609 2.9763 C 0 0 -1.1025 -2.6723 5.0338 C 0 0 -1.1984 -1.8467 2.3052 N 0 0 -0.0069 -2.0400 4.4253 C 0 0 -0.1283 -1.6654 3.0944 C 0 0 1.2315 -1.6991 4.9133 N 0 0 1.8508 -1.1287 3.9028 C 0 0 1.0676 -1.0796 2.7779 N 0 0 -1.0749 -3.0754 6.3554 N 0 0 -0.1217 4.6855 -2.2594 P 0 0 -0.6344 4.2387 -3.7210 O 0 0 -1.8759 3.3341 -4.2118 P 0 0 -1.6924 1.9275 -3.4440 O 0 0 -0.5692 0.7778 -3.5935 P 0 0 0.4242 -0.1412 -0.5157 C 0 0 3 0 0 0 0.3633 0.1400 0.8901 O 0 0 1.0698 -1.5179 -0.6293 C 0 0 3 0 0 0 1.4880 -0.5002 1.5141 C 0 0 3 0 0 0 2.0578 -1.5195 0.5230 C 0 0 3 0 0 0 -0.9649 -0.0030 -1.1184 C 0 0 -0.9636 -0.3422 -2.4966 O 0 0 -0.9501 0.0676 -4.9961 O 0 0 0.8472 1.2709 -3.5248 O 0 0 -3.1574 3.9934 -3.4799 O 0 0 -2.0096 3.2140 -5.7021 O 0 0 1.2175 5.5367 -2.5708 O 0 0 0.0837 3.5644 -1.2827 O 0 0 -1.1674 5.8149 -1.7694 O 0 0 3.3178 -1.0519 0.0481 O 0 0 0.1200 -2.5606 -0.4489 O 0 0 -3.0969 -2.6486 2.4104 H 0 0 2.8579 -0.7346 3.9251 H 0 0 -1.8853 -3.5261 6.7576 H 0 0 -0.2532 -2.9231 6.9245 H 0 0 1.0973 0.6025 -0.9594 H 0 0 1.5392 -1.6592 -1.6079 H 0 0 2.2139 0.2874 1.7513 H 0 0 2.2089 -2.5139 0.9563 H 0 0 -1.3422 1.0162 -0.9784 H 0 0 -1.6812 -0.6548 -0.6064 H 0 0 -1.8603 -0.2762 -5.1193 H 0 0 -3.1617 4.0631 -2.5019 H 0 0 1.1622 6.2976 -3.1873 H 0 0 -2.0164 5.5359 -1.3659 H 0 0 3.9245 -1.0304 0.8080 H 0 0 -0.3294 -2.4203 0.4009 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 95 > 3.95267 > -11.41043 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6484 3.3518 -1.2249 N 0 0 1.6029 2.4955 -1.1477 C 0 0 3.8989 2.8862 -0.9399 C 0 0 1.6071 1.1910 -0.8152 N 0 0 4.0119 1.5339 -0.5807 C 0 0 2.8520 0.7735 -0.5395 C 0 0 5.1030 0.7692 -0.2444 N 0 0 4.6189 -0.4304 -0.0035 C 0 0 3.2590 -0.4785 -0.1628 N 0 0 4.9984 3.7213 -1.0066 N 0 0 -5.6762 1.6118 1.3178 P 0 0 -5.3769 0.2457 0.5161 O 0 0 -4.2932 -0.9398 0.6677 P 0 0 -2.8842 -0.1680 0.8055 O 0 0 -1.9002 0.1127 2.0533 P 0 0 0.1216 -1.7172 0.2982 C 0 0 3 0 0 0 1.3545 -1.3224 0.9236 O 0 0 0.5060 -2.7588 -0.7398 C 0 0 3 0 0 0 2.4386 -1.6582 0.0380 C 0 0 3 0 0 0 1.8254 -2.2135 -1.2421 C 0 0 3 0 0 0 -0.8486 -2.2471 1.3440 C 0 0 -1.1600 -1.2920 2.3519 O 0 0 -0.7442 1.0434 1.4105 O 0 0 -2.5662 0.7293 3.2495 O 0 0 -4.5746 -1.5248 2.1484 O 0 0 -4.3479 -1.9642 -0.4278 O 0 0 -4.2962 2.4450 1.1959 O 0 0 -6.8891 2.3600 0.8478 O 0 0 -5.7117 1.1648 2.8697 O 0 0 2.6200 -3.2498 -1.7925 O 0 0 -0.4625 -2.8354 -1.7680 O 0 0 0.6329 2.9183 -1.3856 H 0 0 5.2008 -1.2941 0.2885 H 0 0 5.9241 3.3735 -0.7960 H 0 0 4.8767 4.6894 -1.2708 H 0 0 -0.3048 -0.8350 -0.1909 H 0 0 0.6312 -3.7556 -0.2997 H 0 0 3.0572 -2.4078 0.5464 H 0 0 1.6688 -1.4562 -2.0189 H 0 0 -1.7772 -2.5950 0.8822 H 0 0 -0.4018 -3.1003 1.8658 H 0 0 -0.1063 1.4876 2.0085 H 0 0 -4.1071 -2.3394 2.4310 H 0 0 -4.2771 3.3757 1.5051 H 0 0 -6.5199 0.7339 3.2204 H 0 0 3.4848 -2.8658 -2.0171 H 0 0 -0.1120 -3.4296 -2.4533 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 96 > 3.99076 > -11.37234 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5042 2.0928 -2.8978 N 0 0 2.3309 1.4505 -3.1073 C 0 0 3.9966 2.1572 -1.6274 C 0 0 1.5376 0.8322 -2.2119 N 0 0 3.2416 1.5426 -0.6169 C 0 0 2.0611 0.9123 -0.9781 C 0 0 3.4509 1.4307 0.7336 N 0 0 2.4215 0.7453 1.1855 C 0 0 1.5554 0.3877 0.1881 N 0 0 5.1901 2.8013 -1.3611 N 0 0 5.6323 -1.6810 -0.4114 P 0 0 6.0915 -3.2276 -0.3228 O 0 0 5.1916 -4.5571 -0.1399 P 0 0 4.2520 -4.5346 -1.4525 O 0 0 2.7014 -4.9315 -1.6528 P 0 0 -0.0808 -2.6135 -0.0661 C 0 0 3 0 0 0 0.3005 -1.3773 -0.6914 O 0 0 0.3149 -2.4574 1.3966 C 0 0 3 0 0 0 0.2933 -0.3267 0.3022 C 0 0 3 0 0 0 -0.0308 -1.0019 1.6435 C 0 0 3 0 0 0 0.4986 -3.7915 -0.8383 C 0 0 1.9183 -3.7542 -0.8632 O 0 0 2.4338 -4.5860 -3.2099 O 0 0 2.3451 -6.3300 -1.2422 O 0 0 6.2268 -5.7591 -0.4452 O 0 0 4.4602 -4.6615 1.1656 O 0 0 5.0135 -1.3866 1.0514 O 0 0 4.7142 -1.3796 -1.5597 O 0 0 7.0126 -0.8434 -0.4169 O 0 0 -1.4347 -0.9017 1.8874 O 0 0 1.7078 -2.6541 1.5860 O 0 0 1.9859 1.4311 -4.1355 H 0 0 2.2748 0.4907 2.2249 H 0 0 5.5510 2.8493 -0.4179 H 0 0 5.7071 3.2284 -2.1173 H 0 0 -1.1751 -2.6711 -0.1380 H 0 0 -0.2332 -3.1594 2.0327 H 0 0 -0.4854 0.3928 0.0201 H 0 0 0.4768 -0.5781 2.5114 H 0 0 0.1762 -4.7340 -0.3838 H 0 0 0.1454 -3.7595 -1.8748 H 0 0 2.7618 -5.2066 -3.8949 H 0 0 6.8737 -6.0160 0.2456 H 0 0 5.5594 -1.5737 1.8444 H 0 0 6.9772 0.1246 -0.5713 H 0 0 -1.6418 0.0419 2.0002 H 0 0 1.9025 -2.4845 2.5233 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 97 > 3.99297 > -11.37013 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2039 -1.4263 3.9333 N 0 0 -2.1526 -1.4148 2.5809 C 0 0 -1.0477 -1.2434 4.6337 C 0 0 -1.0837 -1.2425 1.7808 N 0 0 0.1278 -1.0528 3.8902 C 0 0 0.0319 -1.0640 2.5053 C 0 0 1.4278 -0.8465 4.2839 N 0 0 2.1091 -0.7346 3.1646 C 0 0 1.3085 -0.8568 2.0572 N 0 0 -1.0486 -1.2484 6.0161 N 0 0 -2.0279 3.4847 -0.8347 P 0 0 -1.2610 4.2111 -2.0518 O 0 0 -0.1621 3.7161 -3.1222 P 0 0 -0.8766 2.5337 -3.9576 O 0 0 -0.6097 0.9405 -3.9601 P 0 0 0.7671 -0.9647 -1.3885 C 0 0 3 0 0 0 0.7651 -0.2295 -0.1514 O 0 0 1.1979 -2.3752 -1.0079 C 0 0 3 0 0 0 1.7932 -0.7775 0.6895 C 0 0 3 0 0 0 2.2037 -2.1303 0.1013 C 0 0 3 0 0 0 -0.6030 -0.8573 -2.0397 C 0 0 -0.8232 0.4951 -2.4234 O 0 0 -1.9089 0.3486 -4.7193 O 0 0 0.7033 0.5371 -4.5665 O 0 0 -0.1118 4.9373 -4.1814 O 0 0 1.1716 3.3557 -2.5348 O 0 0 -2.9421 2.3665 -1.5606 O 0 0 -2.7858 4.3990 0.0825 O 0 0 -0.8787 2.6103 -0.1084 O 0 0 3.5028 -2.0130 -0.4733 O 0 0 0.1076 -3.1394 -0.5074 O 0 0 -3.1005 -1.5650 2.0755 H 0 0 3.1754 -0.5673 3.0923 H 0 0 -1.9162 -1.3906 6.5152 H 0 0 -0.1902 -1.1149 6.5334 H 0 0 1.5282 -0.4924 -2.0223 H 0 0 1.6151 -2.9095 -1.8669 H 0 0 2.6241 -0.0613 0.6896 H 0 0 2.2325 -2.9387 0.8397 H 0 0 -1.4001 -1.1160 -1.3361 H 0 0 -0.6804 -1.5121 -2.9137 H 0 0 -2.8001 0.5877 -4.3868 H 0 0 -0.9465 5.2301 -4.6051 H 0 0 -3.7881 2.6415 -1.9737 H 0 0 -0.2567 3.0585 0.5032 H 0 0 4.1239 -1.8217 0.2502 H 0 0 -0.2972 -2.6494 0.2276 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 98 > 4.03545 > -11.32765 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3038 -3.2566 6.0039 N 0 0 -0.8053 -2.7996 5.3755 C 0 0 1.4851 -3.2693 5.3212 C 0 0 -0.9291 -2.3321 4.1181 N 0 0 1.4641 -2.8024 3.9979 C 0 0 0.2531 -2.3639 3.4834 C 0 0 2.4578 -2.6864 3.0566 N 0 0 1.8649 -2.1901 1.9913 C 0 0 0.5293 -1.9733 2.1987 N 0 0 2.6446 -3.7256 5.9192 N 0 0 -2.5918 4.8916 -2.4167 P 0 0 -1.7160 3.7940 -3.2090 O 0 0 -0.1743 3.8081 -3.6839 P 0 0 0.0158 2.4335 -4.5073 O 0 0 -0.1040 0.8881 -4.0544 P 0 0 -0.1611 -0.4686 -0.8413 C 0 0 3 0 0 0 0.0274 -1.6732 -0.0848 O 0 0 -0.0676 0.6717 0.1667 C 0 0 3 0 0 0 -0.4409 -1.4420 1.2553 C 0 0 3 0 0 0 -0.6871 0.0620 1.4099 C 0 0 3 0 0 0 0.8377 -0.4317 -1.9876 C 0 0 0.7511 0.7996 -2.6862 O 0 0 -1.6417 0.7580 -3.5707 O 0 0 0.2945 -0.0934 -5.1187 O 0 0 -0.1411 4.9426 -4.8352 O 0 0 0.8186 4.0164 -2.5775 O 0 0 -3.9935 4.1328 -2.1456 O 0 0 -2.7327 6.2138 -3.1128 O 0 0 -1.9251 4.9738 -0.9475 O 0 0 -2.0913 0.3070 1.3894 O 0 0 1.2819 1.0356 0.4276 O 0 0 -1.7153 -2.8121 5.9657 H 0 0 2.3567 -1.9727 1.0530 H 0 0 2.6183 -4.0540 6.8748 H 0 0 3.5188 -3.7334 5.4113 H 0 0 -1.1815 -0.5010 -1.2430 H 0 0 -0.5924 1.5637 -0.1902 H 0 0 -1.3592 -2.0280 1.3811 H 0 0 -0.2846 0.4796 2.3388 H 0 0 0.6675 -1.2747 -2.6672 H 0 0 1.8628 -0.5470 -1.6189 H 0 0 -1.9779 1.3796 -2.8904 H 0 0 -0.7636 4.8701 -5.5897 H 0 0 -3.9817 3.2678 -1.6833 H 0 0 -1.1023 5.4945 -0.8292 H 0 0 -2.4714 -0.1191 2.1768 H 0 0 1.7678 0.2412 0.7020 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 99 > 4.11749 > -11.24561 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8509 -3.4218 2.9942 N 0 0 0.7001 -2.9423 2.4657 C 0 0 3.0059 -2.7243 2.7911 C 0 0 0.5096 -1.8279 1.7333 N 0 0 2.9158 -1.5441 2.0373 C 0 0 1.6687 -1.1750 1.5557 C 0 0 3.8677 -0.6279 1.6621 N 0 0 3.2142 0.2810 0.9699 C 0 0 1.8798 -0.0062 0.8719 N 0 0 4.2055 -3.1710 3.3121 N 0 0 6.8385 7.5585 0.9907 P 0 0 5.4322 6.8405 1.3195 O 0 0 4.0178 6.8353 0.5430 P 0 0 4.2800 5.9740 -0.7960 O 0 0 4.7503 4.4454 -1.0153 P 0 0 1.1284 2.8929 -0.7432 C 0 0 3 0 0 0 1.4408 1.4961 -0.8997 O 0 0 0.9227 3.0778 0.7510 C 0 0 3 0 0 0 0.8506 0.7733 0.2035 C 0 0 3 0 0 0 0.1875 1.8032 1.1173 C 0 0 3 0 0 0 2.2264 3.7507 -1.3593 C 0 0 3.4560 3.5384 -0.6776 O 0 0 4.9265 4.3311 -2.6190 O 0 0 5.9809 4.0656 -0.2426 O 0 0 3.0965 5.8682 1.4534 O 0 0 3.4330 8.1966 0.3025 O 0 0 7.1742 7.1002 -0.5230 O 0 0 7.9358 7.2707 1.9737 O 0 0 6.4819 9.1264 0.8336 O 0 0 -1.1902 1.9153 0.7643 O 0 0 0.1963 4.2515 1.0450 O 0 0 -0.1864 -3.5367 2.6591 H 0 0 3.6605 1.1585 0.5250 H 0 0 4.2293 -4.0265 3.8499 H 0 0 5.0595 -2.6517 3.1600 H 0 0 0.1973 3.0898 -1.2904 H 0 0 1.8814 3.1109 1.2807 H 0 0 0.1315 0.0651 -0.2239 H 0 0 0.2386 1.5753 2.1865 H 0 0 1.9576 4.8099 -1.3030 H 0 0 2.3668 3.4704 -2.4078 H 0 0 4.1900 4.6076 -3.2044 H 0 0 3.4210 4.9672 1.6648 H 0 0 6.5129 7.2691 -1.2274 H 0 0 6.3703 9.6703 1.6421 H 0 0 -1.6127 1.0644 0.9725 H 0 0 -0.0034 4.2404 1.9965 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 100 > 4.13646 > -11.22664 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6575 -4.0370 -0.8664 N 0 0 -1.7348 -3.3700 -0.1351 C 0 0 -3.6210 -3.3206 -1.5132 C 0 0 -1.6164 -2.0437 0.0618 N 0 0 -3.5855 -1.9245 -1.3719 C 0 0 -2.5794 -1.3741 -0.5895 C 0 0 -4.3963 -0.9401 -1.8825 N 0 0 -3.8956 0.1856 -1.4224 C 0 0 -2.7910 -0.0225 -0.6354 N 0 0 -4.5861 -3.9558 -2.2717 N 0 0 2.4279 2.1270 -2.0916 P 0 0 3.5021 2.3463 -0.9071 O 0 0 4.8474 1.5481 -0.5096 P 0 0 4.3612 0.0323 -0.2400 O 0 0 3.4399 -0.5773 0.9387 P 0 0 -0.1686 0.8761 1.3927 C 0 0 3 0 0 0 -0.6435 0.6928 0.0458 O 0 0 -1.3897 0.6471 2.2642 C 0 0 3 0 0 0 -2.0424 1.0413 0.0124 C 0 0 3 0 0 0 -2.4819 1.3145 1.4510 C 0 0 3 0 0 0 0.9713 -0.0892 1.6769 C 0 0 2.0665 0.2660 0.8432 O 0 0 3.0438 -2.0405 0.3754 O 0 0 4.0881 -0.5824 2.2927 O 0 0 5.6622 1.4425 -1.9018 O 0 0 5.6247 2.1620 0.6183 O 0 0 1.2997 3.2436 -1.7881 O 0 0 1.9050 0.7254 -2.2138 O 0 0 3.1633 2.6836 -3.4178 O 0 0 -2.4638 2.7232 1.6780 O 0 0 -1.2329 1.1960 3.5551 O 0 0 -0.9920 -3.9880 0.3576 H 0 0 -4.2868 1.1743 -1.6214 H 0 0 -4.5794 -4.9639 -2.3469 H 0 0 -5.3007 -3.4229 -2.7487 H 0 0 0.2003 1.9069 1.4758 H 0 0 -1.5979 -0.4251 2.3589 H 0 0 -2.1347 1.9305 -0.6227 H 0 0 -3.4823 0.9511 1.7054 H 0 0 0.6843 -1.1195 1.4467 H 0 0 1.2864 -0.0258 2.7231 H 0 0 2.6279 -2.1085 -0.5104 H 0 0 5.2182 1.0466 -2.6816 H 0 0 1.5739 4.1809 -1.6969 H 0 0 2.7306 2.5581 -4.2890 H 0 0 -3.1518 3.1165 1.1142 H 0 0 -2.0875 1.1153 4.0117 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 101 > 4.14378 > -11.21932 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4958 4.9527 1.6511 N 0 0 0.7637 4.4567 1.6816 C 0 0 -1.3746 4.4521 0.7353 C 0 0 1.3100 3.4977 0.9098 N 0 0 -0.9019 3.4461 -0.1210 C 0 0 0.4138 3.0343 0.0243 C 0 0 -1.5159 2.7441 -1.1277 N 0 0 -0.5972 1.9157 -1.5785 C 0 0 0.5910 2.0475 -0.9138 N 0 0 -2.6722 4.9232 0.6670 N 0 0 -1.6448 -0.0503 2.1451 P 0 0 -1.3467 -1.5224 2.7308 O 0 0 -2.1015 -2.9290 2.4909 P 0 0 -1.5495 -3.4305 1.0597 O 0 0 -0.0702 -3.6396 0.4491 P 0 0 2.3765 -0.9036 -0.6081 C 0 0 3 0 0 0 1.9040 0.3300 -0.0432 O 0 0 1.8223 -0.9162 -2.0274 C 0 0 3 0 0 0 1.8201 1.3017 -1.1077 C 0 0 3 0 0 0 1.9849 0.5386 -2.4309 C 0 0 3 0 0 0 2.0269 -2.0771 0.2974 C 0 0 0.6274 -2.1820 0.5201 O 0 0 0.6970 -4.4993 1.5848 O 0 0 -0.0553 -4.2720 -0.9131 O 0 0 -1.3840 -3.9155 3.5518 O 0 0 -3.5956 -2.8649 2.6120 O 0 0 -0.2815 0.7759 2.4018 O 0 0 -2.8716 0.6029 2.7136 O 0 0 -1.6889 -0.2385 0.5423 O 0 0 3.3144 0.7288 -2.9158 O 0 0 0.4469 -1.2654 -2.0417 O 0 0 1.4190 4.8909 2.4290 H 0 0 -0.7562 1.2021 -2.3742 H 0 0 -3.3218 4.5492 -0.0115 H 0 0 -2.9752 5.6477 1.3034 H 0 0 3.4715 -0.8281 -0.6515 H 0 0 2.3721 -1.6181 -2.6623 H 0 0 2.6430 2.0141 -0.9703 H 0 0 1.3025 0.8538 -3.2244 H 0 0 2.4142 -3.0069 -0.1332 H 0 0 2.4897 -1.9355 1.2795 H 0 0 0.7234 -4.1546 2.5026 H 0 0 -1.7499 -4.8160 3.6833 H 0 0 0.5609 0.4247 2.0421 H 0 0 -0.9193 -0.6456 0.0905 H 0 0 3.4107 1.6713 -3.1356 H 0 0 0.1416 -1.2116 -2.9634 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 102 > 4.15303 > -11.21007 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0698 -3.9812 1.9509 N 0 0 -2.8177 -3.2374 0.8478 C 0 0 -2.4282 -3.6677 3.1136 C 0 0 -1.9897 -2.1835 0.7139 N 0 0 -1.5399 -2.5818 3.0808 C 0 0 -1.3786 -1.9114 1.8775 C 0 0 -0.7562 -2.0157 4.0566 N 0 0 -0.1336 -1.0204 3.4615 C 0 0 -0.4710 -0.9184 2.1391 N 0 0 -2.6539 -4.3959 4.2664 N 0 0 2.5736 5.0511 8.4284 P 0 0 1.6536 4.7410 7.1399 O 0 0 1.9177 4.9900 5.5673 P 0 0 3.0477 3.9124 5.1608 O 0 0 3.0499 2.2981 5.1829 P 0 0 1.3984 1.8845 1.6183 C 0 0 3 0 0 0 1.3530 0.4491 1.5187 O 0 0 -0.0194 2.2887 1.9897 C 0 0 3 0 0 0 0.0037 0.0617 1.1765 C 0 0 3 0 0 0 -0.8417 1.3347 1.1445 C 0 0 3 0 0 0 2.4764 2.3109 2.6064 C 0 0 2.1606 1.8436 3.9118 O 0 0 4.5690 1.9172 4.7790 O 0 0 2.6021 1.7017 6.4866 O 0 0 0.5733 4.4282 4.8674 O 0 0 2.2540 6.4086 5.2107 O 0 0 1.7687 4.3549 9.6456 O 0 0 2.8840 6.5030 8.6489 O 0 0 3.8737 4.1081 8.2556 O 0 0 -0.9103 1.8098 -0.1991 O 0 0 -0.2895 3.6491 1.7271 O 0 0 -3.3556 -3.5315 -0.0470 H 0 0 0.5642 -0.3502 3.9426 H 0 0 -3.3016 -5.1718 4.2486 H 0 0 -2.1772 -4.1616 5.1265 H 0 0 1.6700 2.2781 0.6302 H 0 0 -0.2206 2.0935 3.0488 H 0 0 0.0505 -0.4352 0.2008 H 0 0 -1.8672 1.2199 1.5086 H 0 0 2.5647 3.4014 2.6227 H 0 0 3.4371 1.8765 2.3132 H 0 0 4.9619 2.3032 3.9678 H 0 0 0.2840 3.5118 5.0633 H 0 0 1.5377 3.4041 9.5770 H 0 0 4.5882 4.3930 7.6471 H 0 0 -1.4078 1.1516 -0.7141 H 0 0 -0.1675 3.7998 0.7743 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 103 > 4.16133 > -11.20177 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4180 -4.0613 0.8388 N 0 0 1.1606 -2.9311 0.8931 C 0 0 -0.9248 -3.9739 1.0640 C 0 0 0.7573 -1.6712 1.1434 N 0 0 -1.4456 -2.7016 1.3466 C 0 0 -0.5650 -1.6295 1.3704 C 0 0 -2.7249 -2.2824 1.6216 N 0 0 -2.6249 -0.9853 1.8176 C 0 0 -1.3356 -0.5411 1.6826 N 0 0 -1.7248 -5.1001 1.0174 N 0 0 -2.0292 0.0867 -3.2025 P 0 0 -0.5979 -0.3392 -3.8133 O 0 0 0.7836 -0.7821 -3.1054 P 0 0 1.1445 0.4284 -2.0977 O 0 0 1.6893 1.9157 -2.4256 P 0 0 0.8768 1.8558 0.7388 C 0 0 3 0 0 0 -0.4421 1.3132 0.5700 O 0 0 1.0129 2.1580 2.2246 C 0 0 3 0 0 0 -0.9084 0.8360 1.8439 C 0 0 3 0 0 0 0.2133 1.0407 2.8581 C 0 0 3 0 0 0 1.0456 3.1054 -0.1155 C 0 0 0.7914 2.8819 -1.4946 O 0 0 3.1647 1.9417 -1.7652 O 0 0 1.6526 2.2804 -3.8820 O 0 0 0.3317 -1.9832 -2.1249 O 0 0 1.8822 -1.1475 -4.0608 O 0 0 -1.7664 1.5472 -2.5631 O 0 0 -2.6322 -0.9012 -2.2463 O 0 0 -2.9462 0.4100 -4.4926 O 0 0 -0.2997 1.4462 4.1173 O 0 0 2.3647 2.1541 2.6450 O 0 0 2.2212 -3.0585 0.7046 H 0 0 -3.4457 -0.3236 2.0587 H 0 0 -1.3105 -5.9992 0.8132 H 0 0 -2.7192 -5.0340 1.1867 H 0 0 1.5926 1.0889 0.4231 H 0 0 0.5824 3.1319 2.4863 H 0 0 -1.7941 1.4258 2.1102 H 0 0 0.8343 0.1554 3.0264 H 0 0 2.0476 3.5307 0.0006 H 0 0 0.3268 3.8699 0.1994 H 0 0 3.9086 1.5271 -2.2517 H 0 0 -0.4034 -1.8273 -1.4952 H 0 0 -1.3898 2.2525 -3.1312 H 0 0 -3.3541 -0.3346 -4.9837 H 0 0 -0.8724 0.7303 4.4415 H 0 0 2.7520 1.2918 2.4174 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 104 > 4.1653 > -11.1978 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5658 2.8228 -1.5620 N 0 0 -0.9889 1.6286 -1.8291 C 0 0 -1.0926 3.5578 -0.5152 C 0 0 0.0293 1.0249 -1.1885 N 0 0 -0.0283 3.0135 0.2206 C 0 0 0.4663 1.7757 -0.1669 C 0 0 0.6579 3.4898 1.3107 N 0 0 1.5516 2.5641 1.5815 C 0 0 1.4783 1.5032 0.7141 N 0 0 -1.6501 4.7831 -0.2011 N 0 0 -2.8481 0.4231 1.7735 P 0 0 -2.8226 -0.3125 0.3377 O 0 0 -2.5015 -1.8360 -0.0852 P 0 0 -1.1297 -2.1925 0.6831 O 0 0 -0.2393 -3.5372 0.7354 P 0 0 2.1656 -1.6403 -0.4617 C 0 0 3 0 0 0 1.5468 -0.8410 0.5628 O 0 0 2.9691 -0.6545 -1.2946 C 0 0 3 0 0 0 2.3429 0.3394 0.7747 C 0 0 3 0 0 0 3.4896 0.2903 -0.2340 C 0 0 3 0 0 0 1.0991 -2.3678 -1.2707 C 0 0 0.6270 -3.5476 -0.6279 O 0 0 0.8452 -3.2224 1.8938 O 0 0 -1.0290 -4.7905 0.9819 O 0 0 -3.6146 -2.6979 0.7102 O 0 0 -2.4786 -2.0768 -1.5664 O 0 0 -4.0812 -0.2581 2.5640 O 0 0 -1.5415 0.3925 2.5115 O 0 0 -3.3948 1.9040 1.4290 O 0 0 3.8367 1.5457 -0.7833 O 0 0 4.0222 -1.3094 -1.9778 O 0 0 -1.4050 1.0852 -2.6705 H 0 0 2.2746 2.6065 2.3848 H 0 0 -1.2988 5.3254 0.5765 H 0 0 -2.4180 5.1394 -0.7534 H 0 0 2.8204 -2.3703 0.0309 H 0 0 2.3531 -0.1288 -2.0324 H 0 0 2.7373 0.2855 1.7962 H 0 0 4.3892 -0.1323 0.2312 H 0 0 1.5169 -2.6950 -2.2282 H 0 0 0.2457 -1.7202 -1.4861 H 0 0 1.3901 -3.9591 2.2435 H 0 0 -3.6899 -2.5916 1.6825 H 0 0 -4.2244 -0.0294 3.5068 H 0 0 -4.2406 1.9955 0.9411 H 0 0 4.1327 2.1131 -0.0512 H 0 0 4.5682 -0.6226 -2.3973 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 105 > 4.20078 > -11.16232 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1662 -4.8350 1.3915 N 0 0 -2.4756 -4.2859 0.3645 C 0 0 -3.1809 -4.1857 2.5915 C 0 0 -1.7641 -3.1425 0.3434 N 0 0 -2.4665 -2.9803 2.6753 C 0 0 -1.8014 -2.5382 1.5417 C 0 0 -2.2876 -2.0971 3.7106 N 0 0 -1.5346 -1.1362 3.2171 C 0 0 -1.1953 -1.3621 1.9112 N 0 0 -3.8745 -4.7046 3.6687 N 0 0 -0.6391 3.8656 -2.4417 P 0 0 0.4589 2.8250 -2.9985 O 0 0 0.3152 1.5224 -3.9392 P 0 0 1.7967 0.8817 -3.9821 O 0 0 2.8713 0.6158 -2.8063 P 0 0 1.8958 -0.5351 0.6057 C 0 0 3 0 0 0 0.6877 -1.3113 0.5226 O 0 0 1.4419 0.9089 0.7513 C 0 0 3 0 0 0 -0.4076 -0.5200 1.0299 C 0 0 3 0 0 0 0.2177 0.7394 1.6267 C 0 0 3 0 0 0 2.7771 -0.8121 -0.6047 C 0 0 2.1177 -0.3898 -1.7915 O 0 0 3.9814 -0.3177 -3.5208 O 0 0 3.4199 1.8649 -2.1784 O 0 0 -0.5237 0.4825 -3.0281 O 0 0 -0.2856 1.7871 -5.2888 O 0 0 -1.5347 2.9821 -1.4262 O 0 0 -1.4305 4.5776 -3.4999 O 0 0 0.1852 4.8429 -1.4544 O 0 0 -0.6406 1.8591 1.5103 O 0 0 2.4303 1.7195 1.3579 O 0 0 -2.4997 -4.8437 -0.5652 H 0 0 -1.2183 -0.2638 3.7707 H 0 0 -4.3768 -5.5761 3.5671 H 0 0 -3.8843 -4.2244 4.5582 H 0 0 2.4336 -0.8653 1.5033 H 0 0 1.1659 1.3694 -0.2038 H 0 0 -1.0627 -0.2667 0.1860 H 0 0 0.5157 0.6330 2.6757 H 0 0 2.9600 -1.8866 -0.7037 H 0 0 3.7422 -0.3043 -0.5013 H 0 0 3.6896 -1.1420 -3.9649 H 0 0 -0.1861 0.2557 -2.1355 H 0 0 -1.0889 2.5019 -0.6965 H 0 0 0.7134 5.5727 -1.8427 H 0 0 -1.4466 1.6643 2.0180 H 0 0 2.6677 1.3230 2.2133 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 106 > 4.23159 > -11.13151 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7426 1.1154 -3.3332 N 0 0 -1.6680 1.2275 -2.5181 C 0 0 -3.9170 0.6619 -2.8083 C 0 0 -1.5744 0.9464 -1.2048 N 0 0 -3.9250 0.3397 -1.4420 C 0 0 -2.7470 0.5052 -0.7260 C 0 0 -4.9244 -0.1347 -0.6277 N 0 0 -4.3682 -0.2566 0.5578 C 0 0 -3.0496 0.1216 0.5526 N 0 0 -5.0430 0.5304 -3.5998 N 0 0 2.6352 -1.8198 -2.0294 P 0 0 3.8434 -0.7794 -1.7828 O 0 0 4.2793 0.0750 -0.4852 P 0 0 2.9407 0.8413 -0.0205 O 0 0 2.2017 2.1580 -0.5879 P 0 0 -0.1012 1.0409 2.1203 C 0 0 3 0 0 0 -1.4692 1.3417 1.7976 O 0 0 0.1562 -0.3127 1.4812 C 0 0 3 0 0 0 -2.1859 0.0915 1.7159 C 0 0 3 0 0 0 -1.1459 -1.0322 1.7710 C 0 0 3 0 0 0 0.8167 2.1677 1.6630 C 0 0 0.8200 2.2652 0.2442 O 0 0 3.1053 3.3772 -0.0280 O 0 0 2.0210 2.1713 -2.0786 O 0 0 4.4811 -1.0491 0.6596 O 0 0 5.4708 0.9642 -0.6920 O 0 0 1.3210 -0.8839 -2.1199 O 0 0 2.5317 -2.9253 -1.0193 O 0 0 2.8324 -2.3243 -3.5514 O 0 0 -1.3931 -2.0745 0.8466 O 0 0 1.2638 -0.9571 2.0809 O 0 0 -0.7616 1.5930 -2.9881 H 0 0 -4.8664 -0.6112 1.4500 H 0 0 -4.9953 0.7724 -4.5801 H 0 0 -5.9128 0.1951 -3.2085 H 0 0 -0.0291 0.9706 3.2140 H 0 0 0.3324 -0.2492 0.4035 H 0 0 -2.8334 0.0392 2.5996 H 0 0 -1.1262 -1.4755 2.7742 H 0 0 1.8313 2.0026 2.0394 H 0 0 0.4587 3.1270 2.0495 H 0 0 3.2943 3.4344 0.9325 H 0 0 3.7430 -1.6649 0.8546 H 0 0 1.3075 -0.1473 -2.7675 H 0 0 3.4982 -3.0201 -3.7375 H 0 0 -0.6446 -2.6932 0.8940 H 0 0 1.3224 -1.8505 1.7018 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 107 > 4.2606 > -11.1025 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0133 2.8597 -2.9261 N 0 0 2.0190 3.0753 -2.0327 C 0 0 3.4810 1.5886 -3.0914 C 0 0 1.3879 2.1849 -1.2434 N 0 0 2.8880 0.5827 -2.3128 C 0 0 1.8755 0.9497 -1.4388 C 0 0 3.1239 -0.7680 -2.2364 N 0 0 2.2758 -1.2131 -1.3338 C 0 0 1.4946 -0.2131 -0.8202 N 0 0 4.4964 1.3185 -3.9896 N 0 0 5.7586 -2.8923 0.5315 P 0 0 4.5357 -3.9399 0.6074 O 0 0 3.9172 -4.7605 1.8517 P 0 0 2.6536 -5.5431 1.2247 O 0 0 1.2499 -5.9979 1.8828 P 0 0 -0.0247 -2.3763 1.2272 C 0 0 3 0 0 0 -0.2143 -1.5877 0.0383 O 0 0 1.1625 -1.7636 1.9569 C 0 0 3 0 0 0 0.4690 -0.3280 0.2041 C 0 0 3 0 0 0 0.9779 -0.2963 1.6425 C 0 0 3 0 0 0 0.1706 -3.8363 0.8444 C 0 0 0.4071 -4.6209 2.0043 O 0 0 0.5218 -6.8037 0.6841 O 0 0 1.3870 -6.7721 3.1611 O 0 0 4.9979 -5.9347 2.1083 O 0 0 3.6086 -3.9278 3.0614 O 0 0 5.2104 -1.5575 1.2582 O 0 0 7.0508 -3.4092 1.0956 O 0 0 5.8472 -2.4696 -1.0250 O 0 0 2.1682 0.4480 1.8048 O 0 0 1.1065 -1.9913 3.3522 O 0 0 1.6875 4.1041 -1.9419 H 0 0 2.1954 -2.2429 -1.0173 H 0 0 4.8421 0.3760 -4.1090 H 0 0 4.8977 2.0714 -4.5319 H 0 0 -0.9280 -2.2890 1.8450 H 0 0 2.1254 -2.1238 1.5796 H 0 0 -0.2580 0.4719 0.0255 H 0 0 0.2156 0.1386 2.3013 H 0 0 0.9980 -3.9382 0.1348 H 0 0 -0.7246 -4.2151 0.3391 H 0 0 -0.3097 -7.2871 0.8758 H 0 0 5.2513 -6.5174 1.3611 H 0 0 4.3816 -1.1455 0.9337 H 0 0 5.0505 -2.1060 -1.4661 H 0 0 2.4686 0.3217 2.7210 H 0 0 1.1484 -2.9528 3.4921 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 108 > 4.27667 > -11.08643 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6254 3.0373 2.9745 N 0 0 0.4428 2.2267 3.1599 C 0 0 -0.9837 3.3661 1.7002 C 0 0 1.2416 1.6614 2.2347 N 0 0 -0.2085 2.8318 0.6596 C 0 0 0.8518 2.0040 0.9966 C 0 0 -0.2958 2.9703 -0.7030 N 0 0 0.6868 2.2394 -1.1857 C 0 0 1.3932 1.6023 -0.2004 N 0 0 -2.0680 4.1885 1.4587 N 0 0 -4.2745 0.4428 1.0648 P 0 0 -3.4120 -0.9120 0.8954 O 0 0 -1.8229 -1.1627 1.0273 P 0 0 -1.6064 -2.6989 0.5853 O 0 0 -0.4100 -3.7422 0.8809 P 0 0 2.7243 -1.6352 -0.1954 C 0 0 3 0 0 0 2.3228 -0.4336 0.4939 O 0 0 3.4601 -1.1655 -1.4421 C 0 0 3 0 0 0 2.5298 0.7107 -0.3585 C 0 0 3 0 0 0 2.7782 0.1498 -1.7553 C 0 0 3 0 0 0 1.4824 -2.4896 -0.4404 C 0 0 0.9549 -2.8794 0.8239 O 0 0 -0.5771 -4.0482 2.4612 O 0 0 -0.4272 -4.9707 0.0177 O 0 0 -1.2170 -0.3309 -0.2168 O 0 0 -1.2458 -0.8032 2.3651 O 0 0 -3.8540 1.3303 -0.2195 O 0 0 -4.1326 1.1422 2.3843 O 0 0 -5.7804 -0.0232 0.7060 O 0 0 3.6413 0.9806 -2.5124 O 0 0 3.4113 -2.0766 -2.5216 O 0 0 0.6848 2.0011 4.1929 H 0 0 0.9152 2.1371 -2.2373 H 0 0 -2.6037 4.5503 2.2358 H 0 0 -2.3331 4.4286 0.5131 H 0 0 3.4037 -2.1800 0.4702 H 0 0 4.5178 -0.9910 -1.2095 H 0 0 3.4029 1.2625 0.0121 H 0 0 1.8600 -0.0182 -2.3294 H 0 0 0.7147 -1.9320 -0.9835 H 0 0 1.7337 -3.3958 -0.9997 H 0 0 -0.5846 -3.2950 3.0895 H 0 0 -1.5589 -0.5085 -1.1186 H 0 0 -2.9977 1.8085 -0.2046 H 0 0 -6.3009 -0.5036 1.3843 H 0 0 3.2179 1.8513 -2.5957 H 0 0 2.4980 -2.1175 -2.8513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 109 > 4.28386 > -11.07924 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0002 0.3164 4.5425 N 0 0 -1.5878 1.1640 3.5707 C 0 0 -1.5807 -0.9814 4.5015 C 0 0 -0.7843 0.9125 2.5198 N 0 0 -0.7402 -1.3482 3.4385 C 0 0 -0.3928 -0.3713 2.5174 C 0 0 -0.1623 -2.5491 3.1069 N 0 0 0.5200 -2.3093 2.0071 C 0 0 0.4257 -1.0013 1.6155 N 0 0 -1.9745 -1.8847 5.4712 N 0 0 -0.1159 3.7573 -0.3827 P 0 0 -1.1414 2.5256 -0.5587 O 0 0 -1.8963 1.9496 -1.8634 P 0 0 -0.7104 1.5713 -2.8882 O 0 0 -0.6119 0.5300 -4.1167 P 0 0 1.1429 -0.7945 -1.8153 C 0 0 3 0 0 0 0.2462 -0.7479 -0.6939 O 0 0 2.4206 -1.3950 -1.2424 C 0 0 3 0 0 0 1.0320 -0.3860 0.4532 C 0 0 3 0 0 0 2.4847 -0.7789 0.1475 C 0 0 3 0 0 0 0.4981 -1.5710 -2.9552 C 0 0 -0.6853 -0.9316 -3.4303 O 0 0 -2.0477 0.6720 -4.8477 O 0 0 0.5627 0.7493 -5.0263 O 0 0 -2.4584 0.5193 -1.3623 O 0 0 -2.9447 2.8605 -2.4327 O 0 0 0.2310 3.7412 1.1963 O 0 0 -0.6197 5.0781 -0.8865 O 0 0 1.2580 3.2556 -1.0692 O 0 0 3.2824 0.4018 0.0905 O 0 0 2.3263 -2.8102 -1.1361 O 0 0 -1.9541 2.1818 3.6510 H 0 0 1.0975 -3.0448 1.4658 H 0 0 -2.5799 -1.5815 6.2219 H 0 0 -1.6620 -2.8457 5.4371 H 0 0 1.3314 0.2428 -2.1148 H 0 0 3.2893 -1.1610 -1.8651 H 0 0 0.9483 0.6999 0.5766 H 0 0 2.9331 -1.4454 0.8906 H 0 0 0.1884 -2.5663 -2.6218 H 0 0 1.1933 -1.6915 -3.7920 H 0 0 -2.8644 0.5452 -4.3195 H 0 0 -1.8315 -0.1254 -0.9705 H 0 0 0.5685 2.9134 1.5999 H 0 0 1.3370 3.2831 -2.0466 H 0 0 3.2729 0.8014 0.9772 H 0 0 1.4869 -3.0271 -0.6974 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 110 > 4.30137 > -11.06173 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3933 -1.1549 -0.0582 N 0 0 4.7364 -2.2108 -0.5941 C 0 0 4.6656 -0.1002 0.4108 C 0 0 3.4096 -2.3909 -0.7424 N 0 0 3.2691 -0.1882 0.3025 C 0 0 2.7329 -1.3337 -0.2675 C 0 0 2.2708 0.6832 0.6652 N 0 0 1.1520 0.0830 0.3198 C 0 0 1.3767 -1.1461 -0.2396 N 0 0 5.2898 1.0015 0.9648 N 0 0 -0.9721 3.6894 -0.1712 P 0 0 -2.0163 3.7639 1.0559 O 0 0 -2.4433 2.6951 2.1861 P 0 0 -2.8772 1.3738 1.3674 O 0 0 -3.2907 -0.1014 1.8774 P 0 0 -1.9637 -2.1915 -0.7255 C 0 0 3 0 0 0 -0.7868 -2.0335 0.0997 O 0 0 -1.4596 -2.4668 -2.1439 C 0 0 3 0 0 0 0.3820 -2.0723 -0.7381 C 0 0 3 0 0 0 -0.0885 -1.8254 -2.1673 C 0 0 3 0 0 0 -2.7826 -0.9064 -0.6126 C 0 0 -3.6080 -0.9632 0.5482 O 0 0 -1.9107 -0.7232 2.4432 O 0 0 -4.4080 -0.1109 2.8816 O 0 0 -1.0412 2.2815 2.8761 O 0 0 -3.4795 3.1972 3.1494 O 0 0 0.4811 3.5910 0.5267 O 0 0 -1.2602 2.6073 -1.1702 O 0 0 -0.9973 5.1873 -0.7780 O 0 0 -0.2252 -0.4358 -2.4365 O 0 0 -1.3223 -3.8775 -2.3043 O 0 0 5.3647 -3.0196 -0.9514 H 0 0 0.1604 0.4939 0.4450 H 0 0 6.2984 1.0268 1.0252 H 0 0 4.7480 1.7817 1.3112 H 0 0 -2.5280 -3.0406 -0.3233 H 0 0 -2.1454 -2.1006 -2.9138 H 0 0 0.7897 -3.0859 -0.6389 H 0 0 0.6040 -2.2573 -2.8967 H 0 0 -3.4628 -0.8069 -1.4638 H 0 0 -2.1449 -0.0200 -0.5740 H 0 0 -1.1307 -0.7752 1.8527 H 0 0 -0.3100 1.9558 2.3099 H 0 0 1.2672 3.4236 -0.0355 H 0 0 -0.8203 5.9439 -0.1794 H 0 0 -0.5841 -0.3471 -3.3359 H 0 0 -0.9575 -4.0348 -3.1919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 111 > 4.35309 > -11.01001 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1390 4.6033 1.8506 N 0 0 0.6504 3.9516 0.7692 C 0 0 1.9942 3.9417 2.6828 C 0 0 0.8868 2.6872 0.3706 N 0 0 2.3096 2.6149 2.3526 C 0 0 1.7299 2.0734 1.2161 C 0 0 3.1210 1.6914 2.9631 N 0 0 3.0337 0.6098 2.2169 C 0 0 2.1898 0.7806 1.1545 N 0 0 2.5184 4.5638 3.8000 N 0 0 -1.9582 1.5594 2.7828 P 0 0 -3.3530 1.0706 3.4269 O 0 0 -3.9845 -0.3830 3.7279 P 0 0 -3.9277 -1.1474 2.3078 O 0 0 -2.9337 -2.2429 1.6632 P 0 0 0.1214 -1.7992 0.1082 C 0 0 3 0 0 0 0.4036 -0.3905 0.2236 O 0 0 1.3948 -2.4167 -0.4541 C 0 0 3 0 0 0 1.8251 -0.1762 0.1278 C 0 0 3 0 0 0 2.4731 -1.5571 0.1750 C 0 0 3 0 0 0 -0.3060 -2.3189 1.4807 C 0 0 -1.4662 -1.6163 1.9123 O 0 0 -3.0043 -3.4756 2.7083 O 0 0 -3.2411 -2.6098 0.2409 O 0 0 -2.8510 -1.1131 4.6202 O 0 0 -5.3473 -0.3543 4.3562 O 0 0 -2.0615 3.1710 2.8478 O 0 0 -0.7261 0.9785 3.4107 O 0 0 -2.1363 1.2457 1.2071 O 0 0 3.6637 -1.6021 -0.5910 O 0 0 1.5473 -3.7910 -0.1625 O 0 0 -0.0242 4.5252 0.1429 H 0 0 3.5631 -0.3115 2.4142 H 0 0 3.1526 4.0720 4.4149 H 0 0 2.2646 5.5207 4.0042 H 0 0 -0.7090 -1.9111 -0.5965 H 0 0 1.4191 -2.3065 -1.5452 H 0 0 2.0299 0.3132 -0.8334 H 0 0 2.6993 -1.9127 1.1850 H 0 0 -0.5139 -3.3933 1.4568 H 0 0 0.4678 -2.1332 2.2320 H 0 0 -3.7809 -4.0740 2.6817 H 0 0 -2.7902 -0.8998 5.5755 H 0 0 -1.8835 3.6231 3.6997 H 0 0 -1.3683 1.3708 0.6098 H 0 0 4.2861 -0.9663 -0.1989 H 0 0 1.7010 -3.8905 0.7919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 112 > 4.38263 > -10.98047 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0824 -0.2161 -0.0852 N 0 0 5.2811 -0.3319 1.0003 C 0 0 5.5271 -0.3444 -1.3249 C 0 0 3.9552 -0.5648 1.0484 N 0 0 4.1467 -0.5918 -1.3857 C 0 0 3.4505 -0.6836 -0.1895 C 0 0 3.2993 -0.7735 -2.4522 N 0 0 2.1126 -0.9681 -1.9178 C 0 0 2.1500 -0.9172 -0.5500 N 0 0 6.3021 -0.2318 -2.4639 N 0 0 -0.4494 2.7299 1.7212 P 0 0 -1.9004 2.4536 1.0712 O 0 0 -2.7414 3.2519 -0.0515 P 0 0 -4.0122 2.2850 -0.3199 O 0 0 -4.0588 0.6842 -0.5560 P 0 0 -1.2220 -1.3203 -0.1913 C 0 0 3 0 0 0 -0.1146 -0.4021 -0.1941 O 0 0 -0.5836 -2.6929 -0.3010 C 0 0 3 0 0 0 1.0318 -1.0790 0.3612 C 0 0 3 0 0 0 0.6323 -2.5370 0.5931 C 0 0 3 0 0 0 -2.1711 -0.9961 -1.3357 C 0 0 -2.6204 0.3457 -1.2055 O 0 0 -3.9777 0.0990 0.9496 O 0 0 -5.2459 0.2105 -1.3428 O 0 0 -3.3822 4.4953 0.7569 O 0 0 -1.9696 3.6210 -1.2841 O 0 0 -0.6732 4.0736 2.5898 O 0 0 0.6784 2.7811 0.7333 O 0 0 -0.3295 1.5710 2.8412 O 0 0 0.2522 -2.6970 1.9589 O 0 0 -1.4587 -3.7228 0.1051 O 0 0 5.7741 -0.2203 1.9599 H 0 0 1.2013 -1.1466 -2.4721 H 0 0 7.2935 -0.0519 -2.3802 H 0 0 5.8838 -0.3196 -3.3802 H 0 0 -1.7430 -1.2013 0.7654 H 0 0 -0.2646 -2.8849 -1.3325 H 0 0 1.2864 -0.5642 1.2948 H 0 0 1.4150 -3.2708 0.3776 H 0 0 -3.0235 -1.6831 -1.3569 H 0 0 -1.6501 -1.0606 -2.2963 H 0 0 -3.2597 0.4114 1.5404 H 0 0 -2.8151 5.2692 0.9606 H 0 0 0.0951 4.4788 3.0457 H 0 0 0.5193 1.4622 3.3203 H 0 0 1.0493 -2.5603 2.4990 H 0 0 -0.9540 -4.5540 0.0966 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 113 > 4.39168 > -10.97142 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9214 1.3332 -5.5684 N 0 0 -1.7852 0.1602 -4.9069 C 0 0 -1.4886 2.4779 -4.9660 C 0 0 -1.2643 -0.0617 -3.6854 N 0 0 -0.9247 2.3539 -3.6866 C 0 0 -0.8509 1.0856 -3.1268 C 0 0 -0.4014 3.2926 -2.8310 N 0 0 -0.0164 2.6119 -1.7735 C 0 0 -0.2704 1.2698 -1.9010 N 0 0 -1.6068 3.7009 -5.5996 N 0 0 -2.0446 -6.3840 -6.1363 P 0 0 -3.2416 -6.4340 -5.0556 O 0 0 -3.2061 -6.6132 -3.4516 P 0 0 -2.6496 -5.1964 -2.9144 O 0 0 -3.2225 -3.6907 -3.0202 P 0 0 -0.6216 -1.9350 -0.6326 C 0 0 3 0 0 0 -1.0997 -0.5815 -0.7107 O 0 0 0.6174 -1.9583 -1.5116 C 0 0 3 0 0 0 0.0444 0.2786 -0.8923 C 0 0 3 0 0 0 1.2506 -0.6246 -1.1677 C 0 0 3 0 0 0 -1.7239 -2.9085 -1.0260 C 0 0 -2.0304 -2.7831 -2.4087 O 0 0 -3.1485 -3.3632 -4.6015 O 0 0 -4.5698 -3.4684 -2.3977 O 0 0 -4.7679 -6.5885 -3.0350 O 0 0 -2.4450 -7.8092 -2.9600 O 0 0 -2.7848 -6.2450 -7.5652 O 0 0 -0.9953 -5.3430 -5.8758 O 0 0 -1.4811 -7.8996 -6.1562 O 0 0 2.0854 -0.1507 -2.2074 O 0 0 1.4798 -3.0301 -1.1799 O 0 0 -2.1443 -0.7172 -5.4333 H 0 0 0.4488 3.0332 -0.8925 H 0 0 -1.2882 4.5485 -5.1497 H 0 0 -2.0204 3.7486 -6.5208 H 0 0 -0.3559 -2.1298 0.4152 H 0 0 0.3926 -2.0116 -2.5819 H 0 0 0.1916 0.8135 0.0536 H 0 0 1.8654 -0.7112 -0.2632 H 0 0 -1.4072 -3.9377 -0.8300 H 0 0 -2.6328 -2.6995 -0.4524 H 0 0 -3.8412 -3.7266 -5.1930 H 0 0 -5.3036 -7.4010 -3.1563 H 0 0 -3.1067 -5.3628 -7.8484 H 0 0 -2.1057 -8.6352 -6.3321 H 0 0 2.7645 -0.8280 -2.3678 H 0 0 1.0010 -3.8570 -1.3595 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 114 > 4.42441 > -10.93869 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0603 4.4926 -2.3376 N 0 0 0.7253 3.2223 -2.0120 C 0 0 1.9115 5.1748 -1.5188 C 0 0 1.1220 2.4925 -0.9524 N 0 0 2.3850 4.5000 -0.3826 C 0 0 1.9567 3.1961 -0.1726 C 0 0 3.2367 4.8974 0.6191 N 0 0 3.3261 3.8594 1.4216 C 0 0 2.5682 2.8015 0.9868 N 0 0 2.2830 6.4746 -1.8083 N 0 0 -3.8463 -5.4482 1.7717 P 0 0 -4.3560 -4.3470 0.7063 O 0 0 -4.4436 -2.7385 0.8112 P 0 0 -2.9044 -2.2605 0.7224 O 0 0 -1.7865 -2.4089 -0.4331 P 0 0 1.0232 -0.2510 1.2734 C 0 0 3 0 0 0 1.0972 1.1148 1.7089 O 0 0 2.2212 -0.4514 0.3586 C 0 0 3 0 0 0 2.4784 1.5258 1.6710 C 0 0 3 0 0 0 3.2784 0.3697 1.0668 C 0 0 3 0 0 0 -0.3182 -0.5125 0.6056 C 0 0 -0.4295 -1.8896 0.2792 O 0 0 -1.5500 -4.0053 -0.5334 O 0 0 -2.1139 -1.7410 -1.7364 O 0 0 -5.0577 -2.3024 -0.6192 O 0 0 -5.1922 -2.2164 2.0021 O 0 0 -4.1122 -6.8484 1.0087 O 0 0 -2.4429 -5.2599 2.2664 O 0 0 -4.9885 -5.4266 2.9147 O 0 0 4.3011 0.7712 0.1764 O 0 0 2.5867 -1.8165 0.2775 O 0 0 0.0460 2.7271 -2.6974 H 0 0 3.9208 3.8141 2.3240 H 0 0 1.9186 6.9251 -2.6365 H 0 0 2.9140 6.9789 -1.2003 H 0 0 1.1126 -0.8997 2.1553 H 0 0 2.0393 -0.0807 -0.6560 H 0 0 2.7922 1.6942 2.7081 H 0 0 3.7435 -0.2271 1.8614 H 0 0 -1.1336 -0.2315 1.2813 H 0 0 -0.4288 0.0901 -0.3023 H 0 0 -2.2073 -4.5516 -1.0144 H 0 0 -6.0218 -2.4005 -0.7703 H 0 0 -3.8013 -7.6806 1.4244 H 0 0 -4.9872 -4.6971 3.5705 H 0 0 4.9303 1.3153 0.6802 H 0 0 3.4180 -1.8653 -0.2248 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 115 > 4.47083 > -10.89227 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9210 -3.5916 4.5721 N 0 0 0.7646 -2.9797 4.2230 C 0 0 3.0618 -3.2718 3.8949 C 0 0 0.5553 -2.0587 3.2625 N 0 0 2.9513 -2.3189 2.8704 C 0 0 1.6996 -1.7757 2.6211 C 0 0 3.8865 -1.7845 2.0175 N 0 0 3.2191 -0.9348 1.2658 C 0 0 1.8892 -0.8959 1.5881 N 0 0 4.2670 -3.8680 4.2147 N 0 0 2.9750 2.5431 -6.7911 P 0 0 4.4173 2.6435 -6.0750 O 0 0 4.9255 3.5579 -4.8460 P 0 0 4.2908 2.8790 -3.5281 O 0 0 4.4903 1.4275 -2.8503 P 0 0 1.1061 1.4050 -0.8098 C 0 0 3 0 0 0 1.1047 0.0142 -0.4401 O 0 0 1.5438 2.1372 0.4482 C 0 0 3 0 0 0 0.8582 -0.0728 0.9800 C 0 0 3 0 0 0 0.8156 1.3550 1.5250 C 0 0 3 0 0 0 1.9897 1.6199 -2.0310 C 0 0 3.3434 1.3200 -1.7166 O 0 0 4.0287 0.3880 -3.9997 O 0 0 5.8791 1.1789 -2.3352 O 0 0 6.5002 3.2075 -4.7405 O 0 0 4.6273 5.0215 -4.9968 O 0 0 3.1190 1.2554 -7.7576 O 0 0 2.5317 3.7921 -7.4957 O 0 0 1.9641 2.0325 -5.6396 O 0 0 -0.5443 1.7805 1.5986 O 0 0 1.1974 3.5050 0.4125 O 0 0 -0.1097 -3.2717 4.7944 H 0 0 3.6498 -0.3286 0.4818 H 0 0 4.3050 -4.5504 4.9593 H 0 0 5.1107 -3.6290 3.7116 H 0 0 0.0784 1.6788 -1.0821 H 0 0 2.6255 2.0501 0.6006 H 0 0 -0.0972 -0.5946 1.1063 H 0 0 1.2577 1.4838 2.5177 H 0 0 1.9243 2.6593 -2.3670 H 0 0 1.6654 0.9585 -2.8397 H 0 0 3.1545 0.5008 -4.4292 H 0 0 6.7723 2.2701 -4.6440 H 0 0 3.3950 0.3986 -7.3679 H 0 0 1.6164 2.6828 -4.9930 H 0 0 -0.9858 1.2260 2.2643 H 0 0 1.3878 3.8769 1.2904 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 116 > 4.47374 > -10.88936 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5159 2.2585 3.1271 N 0 0 0.3732 1.8678 1.8398 C 0 0 1.0317 1.3719 4.0260 C 0 0 0.6778 0.6809 1.2834 N 0 0 1.3814 0.1006 3.5438 C 0 0 1.1809 -0.1630 2.1957 C 0 0 1.9107 -0.9964 4.1782 N 0 0 2.0271 -1.9097 3.2390 C 0 0 1.5997 -1.4544 2.0172 N 0 0 1.1961 1.7236 5.3526 N 0 0 -3.3537 0.5587 -0.5156 P 0 0 -2.1077 1.0167 -1.4319 O 0 0 -2.0606 1.7014 -2.8921 P 0 0 -0.5031 1.6846 -3.3141 O 0 0 0.8195 2.1214 -2.4977 P 0 0 1.4094 -1.5957 -1.4248 C 0 0 3 0 0 0 2.2311 -1.4868 -0.2498 O 0 0 -0.0027 -1.7803 -0.8976 C 0 0 3 0 0 0 1.6016 -2.2478 0.8034 C 0 0 3 0 0 0 0.2367 -2.7045 0.2792 C 0 0 3 0 0 0 1.6050 -0.3895 -2.3321 C 0 0 1.2483 0.8096 -1.6555 O 0 0 1.9493 2.2593 -3.6472 O 0 0 0.6428 3.3597 -1.6667 O 0 0 -2.7200 0.5881 -3.8609 O 0 0 -2.7094 3.0529 -2.9650 O 0 0 -3.8920 -0.7827 -1.2402 O 0 0 -4.4051 1.6090 -0.3054 O 0 0 -2.6886 0.0010 0.8464 O 0 0 -0.7950 -2.6241 1.2428 O 0 0 -0.8664 -2.3500 -1.8627 O 0 0 -0.0447 2.6101 1.1687 H 0 0 2.4096 -2.9110 3.3835 H 0 0 0.9318 2.6494 5.6607 H 0 0 1.5775 1.0646 6.0176 H 0 0 1.7338 -2.4890 -1.9749 H 0 0 -0.4499 -0.8429 -0.5617 H 0 0 2.2375 -3.1218 0.9886 H 0 0 0.2963 -3.7473 -0.0562 H 0 0 1.0032 -0.4995 -3.2399 H 0 0 2.6591 -0.3027 -2.6143 H 0 0 2.0976 1.5142 -4.2673 H 0 0 -2.3444 -0.3180 -3.8652 H 0 0 -3.2630 -1.5185 -1.3990 H 0 0 -2.3960 0.6416 1.5289 H 0 0 -1.6331 -2.8223 0.7912 H 0 0 -0.4758 -3.1875 -2.1648 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 117 > 4.47881 > -10.88429 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.3627 -1.2512 -1.4100 N 0 0 5.7718 -0.0728 -1.1012 C 0 0 5.5966 -2.3802 -1.4417 C 0 0 4.4801 0.1690 -0.8052 N 0 0 4.2320 -2.2359 -1.1477 C 0 0 3.7638 -0.9651 -0.8493 C 0 0 3.2100 -3.1526 -1.0903 N 0 0 2.1440 -2.4553 -0.7589 C 0 0 2.4254 -1.1246 -0.6038 N 0 0 6.1550 -3.6064 -1.7484 N 0 0 -2.2414 3.9413 1.1168 P 0 0 -3.7648 3.4229 1.2435 O 0 0 -4.5890 2.2956 0.4360 P 0 0 -3.7944 0.9257 0.7523 O 0 0 -4.2261 -0.6146 0.5283 P 0 0 -0.7758 -0.3852 0.1636 C 0 0 3 0 0 0 0.2309 -0.3299 -0.8588 O 0 0 -0.0426 -0.6912 1.4600 C 0 0 3 0 0 0 1.5034 -0.0668 -0.2341 C 0 0 3 0 0 0 1.2408 0.0859 1.2635 C 0 0 3 0 0 0 -1.8367 -1.4096 -0.2069 C 0 0 -2.8611 -1.4478 0.7764 O 0 0 -5.0946 -0.9457 1.8516 O 0 0 -4.9265 -0.9039 -0.7670 O 0 0 -5.9523 2.1439 1.2912 O 0 0 -4.7916 2.5723 -1.0241 O 0 0 -2.2564 5.3340 1.9361 O 0 0 -1.2042 2.9548 1.5628 O 0 0 -2.1304 4.4126 -0.4247 O 0 0 2.2782 -0.4024 2.0909 O 0 0 -0.7695 -0.2312 2.5841 O 0 0 6.4287 0.7906 -1.0900 H 0 0 1.1527 -2.8634 -0.6200 H 0 0 5.5864 -4.4421 -1.7678 H 0 0 7.1429 -3.6685 -1.9533 H 0 0 -1.2430 0.6036 0.2228 H 0 0 0.1529 -1.7617 1.5863 H 0 0 1.8903 0.8661 -0.6572 H 0 0 1.0791 1.1403 1.5185 H 0 0 -2.2586 -1.1849 -1.1934 H 0 0 -1.3979 -2.4105 -0.2834 H 0 0 -6.0179 -0.6198 1.9048 H 0 0 -6.6674 2.8024 1.1613 H 0 0 -1.4083 5.8038 2.0847 H 0 0 -1.2555 4.6828 -0.7762 H 0 0 3.0801 0.1074 1.8846 H 0 0 -0.1978 -0.3339 3.3642 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 118 > 4.48712 > -10.87598 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1057 -1.5176 -2.6247 N 0 0 -4.8878 -0.2624 -2.1655 C 0 0 -4.2449 -2.5093 -2.2539 C 0 0 -3.9036 0.1808 -1.3596 N 0 0 -3.1811 -2.1512 -1.4117 C 0 0 -3.0808 -0.8240 -1.0214 C 0 0 -2.1621 -2.8930 -0.8648 N 0 0 -1.4562 -2.0363 -0.1576 C 0 0 -1.9684 -0.7684 -0.2237 N 0 0 -4.4253 -3.8064 -2.6962 N 0 0 3.0642 0.4555 -2.3569 P 0 0 3.0433 1.7640 -1.4158 O 0 0 4.2031 2.5706 -0.6371 P 0 0 4.6799 1.5812 0.5485 O 0 0 3.8711 1.0646 1.8494 P 0 0 0.4126 0.4945 1.8360 C 0 0 3 0 0 0 -0.0124 0.3421 0.4686 O 0 0 -0.7797 0.0612 2.6694 C 0 0 3 0 0 0 -1.4514 0.4251 0.4233 C 0 0 3 0 0 0 -1.9406 0.6041 1.8591 C 0 0 3 0 0 0 1.6584 -0.3440 2.0778 C 0 0 2.6966 0.1427 1.2383 O 0 0 4.8842 -0.0013 2.5211 O 0 0 3.4180 2.1606 2.7700 O 0 0 5.4488 2.5573 -1.6671 O 0 0 3.8002 3.9399 -0.1718 O 0 0 3.7364 -0.6910 -1.4371 O 0 0 3.7367 0.6435 -3.6857 O 0 0 1.5188 -0.0060 -2.4529 O 0 0 -2.1040 1.9973 2.1197 O 0 0 -0.7222 0.5716 3.9841 O 0 0 -5.6028 0.4852 -2.4917 H 0 0 -0.5727 -2.2822 0.4150 H 0 0 -5.2053 -4.0246 -3.3012 H 0 0 -3.7873 -4.5397 -2.4183 H 0 0 0.6494 1.5549 1.9899 H 0 0 -0.8378 -1.0330 2.7164 H 0 0 -1.7034 1.2799 -0.2145 H 0 0 -2.8891 0.1093 2.0892 H 0 0 1.4876 -1.3886 1.7994 H 0 0 1.9698 -0.3099 3.1269 H 0 0 5.2343 -0.7332 1.9699 H 0 0 5.7755 1.6970 -2.0065 H 0 0 3.3374 -0.8917 -0.5639 H 0 0 0.9225 0.4592 -3.0774 H 0 0 -2.8272 2.3156 1.5526 H 0 0 -1.5680 0.3621 4.4154 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 119 > 4.54662 > -10.81648 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2962 5.7772 0.8456 N 0 0 -0.1035 5.0132 1.9462 C 0 0 -0.1249 5.2098 -0.3836 C 0 0 0.2460 3.7148 2.0191 N 0 0 0.2473 3.8569 -0.4180 C 0 0 0.4052 3.1968 0.7914 C 0 0 0.4983 3.0061 -1.4672 N 0 0 0.7967 1.8522 -0.9093 C 0 0 0.7496 1.9136 0.4578 N 0 0 -0.3178 5.9484 -1.5359 N 0 0 -3.3376 -1.2580 0.9560 P 0 0 -3.3476 -1.6647 -0.6045 O 0 0 -3.6948 -3.0379 -1.3774 P 0 0 -2.5193 -4.0521 -0.9247 O 0 0 -0.9282 -3.9861 -1.2004 P 0 0 1.2379 -1.4146 0.7832 C 0 0 3 0 0 0 0.2945 -0.3359 0.8991 O 0 0 2.6041 -0.7605 0.6832 C 0 0 3 0 0 0 0.9827 0.8288 1.3916 C 0 0 3 0 0 0 2.4396 0.4229 1.6120 C 0 0 3 0 0 0 0.8958 -2.2688 -0.4264 C 0 0 -0.4134 -2.7901 -0.2475 O 0 0 -0.3653 -5.3173 -0.4757 O 0 0 -0.5558 -3.8604 -2.6495 O 0 0 -4.9925 -3.6062 -0.5995 O 0 0 -3.8602 -2.9055 -2.8627 O 0 0 -2.8305 0.2767 0.9429 O 0 0 -2.5432 -2.1730 1.8413 O 0 0 -4.8981 -1.1312 1.3550 O 0 0 3.3751 1.4443 1.3296 O 0 0 3.6225 -1.6406 1.1189 O 0 0 -0.2513 5.5160 2.8955 H 0 0 1.0474 0.9482 -1.4464 H 0 0 -0.5980 6.9171 -1.4664 H 0 0 -0.1970 5.5250 -2.4461 H 0 0 1.1472 -2.0213 1.6933 H 0 0 2.8378 -0.4358 -0.3366 H 0 0 0.5160 1.1060 2.3430 H 0 0 2.5932 0.1022 2.6502 H 0 0 0.8916 -1.6714 -1.3434 H 0 0 1.6079 -3.0929 -0.5348 H 0 0 -0.5822 -5.4693 0.4684 H 0 0 -5.8711 -3.2185 -0.7992 H 0 0 -3.3098 0.9302 0.3904 H 0 0 -5.1357 -0.9842 2.2951 H 0 0 3.1854 2.1884 1.9264 H 0 0 4.4535 -1.1361 1.1395 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 120 > 4.55434 > -10.80876 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3086 -1.9761 3.9620 N 0 0 -2.1768 -1.7059 2.6425 C 0 0 -1.1979 -1.9329 4.7523 C 0 0 -1.0640 -1.3836 1.9570 N 0 0 0.0187 -1.6101 4.1308 C 0 0 0.0054 -1.3528 2.7666 C 0 0 1.2913 -1.4913 4.6347 N 0 0 2.0370 -1.1665 3.6011 C 0 0 1.3043 -1.0636 2.4456 N 0 0 -1.2817 -2.1970 6.1063 N 0 0 -1.0208 4.7371 -2.3091 P 0 0 -0.8032 4.0789 -3.7661 O 0 0 -0.4117 2.5792 -4.2148 P 0 0 -1.6319 1.6629 -3.6915 O 0 0 -1.8532 0.0648 -3.7392 P 0 0 0.7771 -0.4316 -0.8883 C 0 0 3 0 0 0 0.9324 0.1142 0.4313 O 0 0 1.0535 -1.9195 -0.7306 C 0 0 3 0 0 0 1.8675 -0.7137 1.1528 C 0 0 3 0 0 0 2.1923 -1.9202 0.2716 C 0 0 3 0 0 0 -0.6089 -0.1069 -1.4237 C 0 0 -0.7202 -0.5551 -2.7661 O 0 0 -3.2405 -0.1494 -2.9356 O 0 0 -1.8562 -0.5117 -5.1259 O 0 0 -0.6151 2.6013 -5.8183 O 0 0 0.9491 2.1299 -3.7680 O 0 0 -2.2551 3.9015 -1.6823 O 0 0 -1.2326 6.2233 -2.3177 O 0 0 0.2440 4.2475 -1.4312 O 0 0 3.4276 -1.6778 -0.4010 O 0 0 1.3791 -2.5587 -1.9469 O 0 0 -3.0911 -1.7557 2.0611 H 0 0 3.1044 -0.9935 3.6271 H 0 0 -2.1768 -2.4248 6.5170 H 0 0 -0.4572 -2.1657 6.6907 H 0 0 1.5272 0.0272 -1.5461 H 0 0 0.1844 -2.4266 -0.2970 H 0 0 2.7538 -0.0975 1.3466 H 0 0 2.2871 -2.8706 0.8056 H 0 0 -0.7798 0.9733 -1.3671 H 0 0 -1.3868 -0.5859 -0.8201 H 0 0 -3.3361 0.2280 -2.0355 H 0 0 -1.4805 2.8861 -6.1815 H 0 0 -2.1906 2.9241 -1.6347 H 0 0 1.1025 4.7097 -1.5379 H 0 0 4.1257 -1.6508 0.2755 H 0 0 2.1795 -2.1354 -2.3015 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 121 > 4.56267 > -10.80043 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5056 -4.2862 0.6946 N 0 0 -2.0472 -3.1702 0.1514 C 0 0 -0.3226 -4.1804 1.3664 C 0 0 -1.5751 -1.9091 0.1721 N 0 0 0.2558 -2.9040 1.4456 C 0 0 -0.4117 -1.8504 0.8389 C 0 0 1.4146 -2.4632 2.0377 N 0 0 1.4508 -1.1691 1.7989 C 0 0 0.3683 -0.7488 1.0739 N 0 0 0.2683 -5.2905 1.9399 N 0 0 -1.7303 4.2474 5.0230 P 0 0 -0.1620 3.8858 4.9190 O 0 0 1.1161 4.3650 5.7785 P 0 0 2.3909 3.7369 5.0140 O 0 0 2.7060 2.2226 4.5519 P 0 0 1.1675 2.6666 0.9304 C 0 0 3 0 0 0 1.3010 1.3183 0.4262 O 0 0 -0.2883 2.8277 1.3576 C 0 0 3 0 0 0 0.0700 0.6054 0.6423 C 0 0 3 0 0 0 -0.7192 1.4076 1.6663 C 0 0 3 0 0 0 2.1881 2.8735 2.0490 C 0 0 1.9135 2.0274 3.1570 O 0 0 4.2687 2.2703 4.1374 O 0 0 2.3849 1.1886 5.5925 O 0 0 1.2308 5.9441 5.4531 O 0 0 1.0458 4.0352 7.2411 O 0 0 -2.0785 4.0447 6.5889 O 0 0 -2.6188 3.4689 4.0969 O 0 0 -1.8083 5.8492 4.8274 O 0 0 -2.1164 1.2351 1.5359 O 0 0 -1.0376 3.3536 0.2606 O 0 0 -2.9873 -3.3137 -0.3701 H 0 0 2.2335 -0.4993 2.1268 H 0 0 -0.1802 -6.1931 1.8601 H 0 0 1.1438 -5.2089 2.4388 H 0 0 1.4159 3.3418 0.1038 H 0 0 -0.4275 3.5166 2.1934 H 0 0 -0.4507 0.5341 -0.3200 H 0 0 -0.4336 1.1420 2.6903 H 0 0 2.1739 3.9175 2.3782 H 0 0 3.1893 2.6299 1.6794 H 0 0 4.5783 2.9550 3.5074 H 0 0 1.2869 6.2321 4.5172 H 0 0 -1.5533 4.5322 7.2587 H 0 0 -1.7699 6.2175 3.9192 H 0 0 -2.3102 0.2927 1.6752 H 0 0 -0.9041 2.7774 -0.5105 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 122 > 4.57173 > -10.79137 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1554 4.4072 -2.5690 N 0 0 0.3311 3.9159 -1.4048 C 0 0 -0.7447 3.5462 -3.4486 C 0 0 0.3225 2.6455 -0.9580 N 0 0 -0.8047 2.1940 -3.0766 C 0 0 -0.2662 1.8338 -1.8504 C 0 0 -1.3173 1.0930 -3.7193 N 0 0 -1.0950 0.0845 -2.9030 C 0 0 -0.4616 0.4802 -1.7557 N 0 0 -1.2556 4.0001 -4.6502 N 0 0 1.1326 1.7995 3.1303 P 0 0 -0.0395 1.0048 3.9065 O 0 0 -1.3824 0.2939 3.3619 P 0 0 -0.8441 -0.9808 2.5366 O 0 0 -0.0466 -2.3180 2.9495 P 0 0 -0.5263 -2.6614 -0.6744 C 0 0 3 0 0 0 -1.0740 -1.3513 -0.4154 O 0 0 0.8231 -2.4342 -1.3500 C 0 0 3 0 0 0 -0.0604 -0.3526 -0.6350 C 0 0 3 0 0 0 1.2601 -1.0953 -0.7985 C 0 0 3 0 0 0 -0.5261 -3.4626 0.6304 C 0 0 0.4372 -2.9605 1.5477 O 0 0 1.3309 -1.7641 3.5896 O 0 0 -0.8068 -3.2546 3.8436 O 0 0 -2.0287 -0.3615 4.6906 O 0 0 -2.3071 1.1879 2.5892 O 0 0 0.3696 3.0834 2.5112 O 0 0 1.9074 0.9903 2.1332 O 0 0 2.0115 2.4345 4.3284 O 0 0 2.1838 -0.4510 -1.6534 O 0 0 1.7577 -3.4591 -1.0753 O 0 0 0.7887 4.6447 -0.7446 H 0 0 -1.3712 -0.9430 -3.0953 H 0 0 -1.6929 3.3594 -5.2987 H 0 0 -1.1938 4.9822 -4.8817 H 0 0 -1.2086 -3.1621 -1.3711 H 0 0 0.7003 -2.3789 -2.4382 H 0 0 -0.0373 0.2946 0.2472 H 0 0 1.7508 -1.2319 0.1717 H 0 0 -0.2756 -4.5094 0.4316 H 0 0 -1.5207 -3.4337 1.0893 H 0 0 1.8895 -1.1585 3.0576 H 0 0 -2.5327 0.2133 5.3050 H 0 0 0.8617 3.6827 1.9107 H 0 0 2.6412 1.8579 4.8112 H 0 0 2.3835 0.4177 -1.2646 H 0 0 2.6098 -3.1867 -1.4563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 123 > 4.59273 > -10.77037 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9428 3.8682 -0.9050 N 0 0 1.8542 3.1184 -0.6146 C 0 0 4.1264 3.2362 -1.1522 C 0 0 1.7557 1.7790 -0.5256 N 0 0 4.1293 1.8338 -1.0895 C 0 0 2.9382 1.1955 -0.7748 C 0 0 5.1315 0.9146 -1.2892 N 0 0 4.5637 -0.2574 -1.1005 C 0 0 3.2371 -0.1412 -0.7781 N 0 0 5.2654 3.9602 -1.4497 N 0 0 -3.6829 1.0340 -1.1368 P 0 0 -4.0075 -0.0371 0.0224 O 0 0 -4.6565 0.1097 1.4927 P 0 0 -4.3021 -1.2811 2.2355 O 0 0 -2.8896 -1.9266 2.6840 P 0 0 0.2604 -1.0605 0.5145 C 0 0 3 0 0 0 1.6739 -1.0037 0.7501 O 0 0 0.0898 -1.9155 -0.7311 C 0 0 3 0 0 0 2.3470 -1.2538 -0.4988 C 0 0 3 0 0 0 1.2756 -1.4718 -1.5623 C 0 0 3 0 0 0 -0.4603 -1.6011 1.7392 C 0 0 -1.8538 -1.4289 1.5518 O 0 0 -2.4917 -1.0743 3.9999 O 0 0 -2.9302 -3.4116 2.9000 O 0 0 -3.7091 1.1989 2.2207 O 0 0 -6.1155 0.4623 1.4900 O 0 0 -4.9880 1.9829 -1.2183 O 0 0 -3.2989 0.4189 -2.4521 O 0 0 -2.5468 2.0003 -0.5154 O 0 0 1.6759 -2.4805 -2.4745 O 0 0 -1.1384 -1.6484 -1.3784 O 0 0 0.9405 3.6723 -0.4284 H 0 0 5.0603 -1.2146 -1.1820 H 0 0 5.2226 4.9697 -1.4809 H 0 0 6.1432 3.4917 -1.6288 H 0 0 -0.1007 -0.0423 0.3194 H 0 0 0.1441 -2.9874 -0.5057 H 0 0 2.9693 -2.1465 -0.3616 H 0 0 1.0483 -0.5670 -2.1377 H 0 0 -0.1433 -1.0549 2.6340 H 0 0 -0.2320 -2.6598 1.9011 H 0 0 -2.4775 -0.0953 3.9527 H 0 0 -2.7379 1.0632 2.2089 H 0 0 -5.2896 2.4457 -0.4077 H 0 0 -2.7306 2.4688 0.3264 H 0 0 0.9236 -2.6564 -3.0649 H 0 0 -1.1456 -2.1495 -2.2116 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 124 > 4.64623 > -10.71687 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1788 -0.4724 -3.4677 N 0 0 -2.3701 0.7012 -2.8206 C 0 0 -1.8839 -1.5839 -2.7340 C 0 0 -2.3059 0.9546 -1.4995 N 0 0 -1.7974 -1.4272 -1.3422 C 0 0 -2.0074 -0.1618 -0.8160 C 0 0 -1.5278 -2.3248 -0.3398 N 0 0 -1.5597 -1.6190 0.7711 C 0 0 -1.8175 -0.2952 0.5378 N 0 0 -1.6775 -2.8044 -3.3489 N 0 0 2.6961 -0.2943 -3.8123 P 0 0 3.0564 -0.0200 -2.2630 O 0 0 2.1831 -0.1996 -0.9175 P 0 0 3.1177 0.3808 0.2632 O 0 0 2.9563 0.3511 1.8703 P 0 0 -0.3824 2.4354 2.2195 C 0 0 3 0 0 0 -1.0283 1.8380 1.0756 O 0 0 -1.0377 1.8161 3.4473 C 0 0 3 0 0 0 -1.9115 0.7829 1.5068 C 0 0 3 0 0 0 -1.5037 0.4658 2.9418 C 0 0 3 0 0 0 1.1245 2.2079 2.0993 C 0 0 1.4404 0.8251 2.1669 O 0 0 2.9156 -1.2304 2.2094 O 0 0 4.0176 1.1073 2.6163 O 0 0 1.0304 0.9206 -1.0720 O 0 0 1.6779 -1.5939 -0.6878 O 0 0 2.1648 -1.8217 -3.8261 O 0 0 3.8169 -0.0285 -4.7748 O 0 0 1.3580 0.5658 -4.0952 O 0 0 -2.5740 -0.0435 3.7140 O 0 0 -2.1650 2.6239 3.7918 O 0 0 -2.6046 1.5507 -3.4528 H 0 0 -1.3970 -2.0263 1.7591 H 0 0 -1.7470 -2.8754 -4.3549 H 0 0 -1.4567 -3.6263 -2.8031 H 0 0 -0.5753 3.5132 2.1675 H 0 0 -0.3859 1.7636 4.3239 H 0 0 -2.9444 1.1505 1.4578 H 0 0 -0.6720 -0.2443 2.9893 H 0 0 1.6477 2.7237 2.9110 H 0 0 1.4866 2.5994 1.1431 H 0 0 2.2522 -1.7939 1.7572 H 0 0 1.2911 1.8512 -1.2390 H 0 0 1.4211 -2.0699 -3.2366 H 0 0 1.4400 1.5281 -4.2657 H 0 0 -2.8922 -0.8533 3.2806 H 0 0 -2.6460 2.1592 4.4979 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 125 > 4.64637 > -10.71673 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0846 0.9152 -3.8929 N 0 0 -1.9134 -0.3260 -3.3816 C 0 0 -1.2820 1.9234 -3.4455 C 0 0 -1.0305 -0.7379 -2.4530 N 0 0 -0.3226 1.5955 -2.4745 C 0 0 -0.2596 0.2789 -2.0387 C 0 0 0.6202 2.3632 -1.8351 N 0 0 1.2454 1.5334 -1.0288 C 0 0 0.7474 0.2575 -1.1113 N 0 0 -1.4184 3.2085 -3.9365 N 0 0 -4.6900 -5.6277 -5.6361 P 0 0 -3.5071 -5.2699 -4.6008 O 0 0 -1.9529 -4.9097 -4.8458 P 0 0 -1.3362 -4.8399 -3.3557 O 0 0 -1.4330 -5.8431 -2.0945 P 0 0 0.4390 -3.0501 -0.2746 C 0 0 3 0 0 0 0.1527 -1.6895 0.0881 O 0 0 1.3612 -2.9529 -1.4810 C 0 0 3 0 0 0 1.2555 -0.8663 -0.3428 C 0 0 3 0 0 0 2.2235 -1.7589 -1.1187 C 0 0 3 0 0 0 -0.8614 -3.7938 -0.5402 C 0 0 -0.5833 -5.1331 -0.9167 O 0 0 -2.9713 -5.7138 -1.6105 O 0 0 -1.0032 -7.2510 -2.3919 O 0 0 -1.3347 -6.2797 -5.4409 O 0 0 -1.7014 -3.6893 -5.6812 O 0 0 -6.0145 -5.7584 -4.7203 O 0 0 -4.4200 -6.8319 -6.4919 O 0 0 -4.9377 -4.2683 -6.4732 O 0 0 3.2737 -2.1669 -0.2424 O 0 0 2.1045 -4.1353 -1.6895 O 0 0 -2.5769 -1.0897 -3.7729 H 0 0 2.0606 1.7959 -0.3680 H 0 0 -2.1218 3.4036 -4.6357 H 0 0 -0.8220 3.9540 -3.6037 H 0 0 0.9609 -3.5352 0.5609 H 0 0 0.7848 -2.7373 -2.3875 H 0 0 1.7160 -0.4531 0.5626 H 0 0 2.6855 -1.2887 -1.9922 H 0 0 -1.4791 -3.8075 0.3643 H 0 0 -1.4489 -3.2815 -1.3094 H 0 0 -3.3376 -4.8264 -1.4106 H 0 0 -1.4915 -6.4999 -6.3838 H 0 0 -6.2660 -5.0086 -4.1403 H 0 0 -5.1366 -3.4406 -5.9861 H 0 0 3.7812 -1.3712 -0.0074 H 0 0 2.7445 -3.9558 -2.3992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 126 > 4.65468 > -10.70842 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0633 0.2715 -6.4563 N 0 0 2.6707 0.9224 -5.3361 C 0 0 2.4241 -0.8834 -6.8008 C 0 0 1.7004 0.5881 -4.4643 N 0 0 1.3929 -1.3200 -5.9546 C 0 0 1.1018 -0.5552 -4.8344 C 0 0 0.5615 -2.4098 -6.0224 N 0 0 -0.2230 -2.3079 -4.9705 C 0 0 0.0805 -1.2172 -4.1986 N 0 0 2.7848 -1.5806 -7.9384 N 0 0 1.1818 0.7391 6.2616 P 0 0 1.1402 0.0906 4.7840 O 0 0 1.8569 0.5249 3.4047 P 0 0 1.2804 -0.5405 2.3371 O 0 0 1.4214 -2.1473 2.2633 P 0 0 0.0302 -0.8630 -0.7237 C 0 0 3 0 0 0 0.3903 -0.3659 -2.0297 O 0 0 -1.4111 -1.3431 -0.8411 C 0 0 3 0 0 0 -0.6034 -0.7759 -2.9935 C 0 0 3 0 0 0 -1.4621 -1.8169 -2.2783 C 0 0 3 0 0 0 1.0272 -1.9562 -0.3466 C 0 0 0.6715 -2.5558 0.8897 O 0 0 2.9888 -2.3870 1.9431 O 0 0 0.9178 -2.8784 3.4739 O 0 0 1.1014 1.8941 2.9962 O 0 0 3.3531 0.6161 3.4589 O 0 0 0.3487 2.1136 6.0980 O 0 0 2.5584 0.8891 6.8379 O 0 0 0.1839 -0.2108 7.1065 O 0 0 -2.7795 -1.8820 -2.7869 O 0 0 -2.2844 -0.2257 -0.6756 O 0 0 3.2123 1.8349 -5.1119 H 0 0 -1.0207 -2.9973 -4.7306 H 0 0 3.5316 -1.2314 -8.5232 H 0 0 2.3074 -2.4340 -8.1947 H 0 0 0.1094 -0.0314 -0.0156 H 0 0 -1.7099 -2.1101 -0.1218 H 0 0 -1.1889 0.1062 -3.2828 H 0 0 -1.0172 -2.8161 -2.3450 H 0 0 2.0395 -1.5394 -0.3016 H 0 0 1.0600 -2.7418 -1.1089 H 0 0 3.6366 -2.3333 2.6774 H 0 0 1.3425 2.7255 3.4574 H 0 0 0.3051 2.7343 6.8561 H 0 0 0.1224 -0.0901 8.0780 H 0 0 -3.1917 -1.0101 -2.6625 H 0 0 -2.1963 0.0764 0.2447 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 127 > 4.65929 > -10.70381 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2391 1.0898 -3.3251 N 0 0 -2.0756 0.8309 -2.6835 C 0 0 -4.3822 1.1977 -2.5886 C 0 0 -1.8624 0.6555 -1.3660 N 0 0 -4.2660 1.0324 -1.1992 C 0 0 -3.0067 0.7715 -0.6766 C 0 0 -5.2055 1.0793 -0.1984 N 0 0 -4.5344 0.8515 0.9095 C 0 0 -3.1964 0.6601 0.6746 N 0 0 -5.5955 1.4582 -3.1981 N 0 0 5.5639 -1.5453 0.6358 P 0 0 4.9677 -1.6021 -0.8627 O 0 0 3.5176 -1.2078 -1.4507 P 0 0 3.3921 0.3822 -1.2070 O 0 0 2.1925 1.4124 -1.5324 P 0 0 0.1093 0.4428 1.6736 C 0 0 3 0 0 0 -1.0734 1.2420 1.5044 O 0 0 -0.2930 -0.9513 1.2266 C 0 0 3 0 0 0 -2.2162 0.3848 1.7060 C 0 0 3 0 0 0 -1.6954 -1.0531 1.7936 C 0 0 3 0 0 0 1.2776 1.0560 0.9147 C 0 0 1.0169 1.0527 -0.4830 O 0 0 2.7700 2.8375 -1.0308 O 0 0 1.7570 1.4070 -2.9697 O 0 0 3.7138 -1.3286 -3.0506 O 0 0 2.3801 -2.0203 -0.9047 O 0 0 5.4533 0.0164 1.0397 O 0 0 6.9434 -2.1182 0.7846 O 0 0 4.4440 -2.2506 1.5624 O 0 0 -2.4904 -1.9837 1.0841 O 0 0 0.5712 -1.9263 1.7803 O 0 0 -1.1992 0.7546 -3.3176 H 0 0 -4.9600 0.8126 1.9030 H 0 0 -5.6362 1.5683 -4.2021 H 0 0 -6.4430 1.5351 -2.6516 H 0 0 0.3609 0.4461 2.7429 H 0 0 -0.2972 -1.0677 0.1380 H 0 0 -2.6637 0.6744 2.6644 H 0 0 -1.6634 -1.3755 2.8418 H 0 0 2.1933 0.4925 1.1163 H 0 0 1.4189 2.0948 1.2287 H 0 0 3.1210 2.9210 -0.1190 H 0 0 4.4341 -0.8193 -3.4793 H 0 0 4.5834 0.4636 0.9687 H 0 0 4.4012 -3.2300 1.5928 H 0 0 -2.0336 -2.8415 1.1119 H 0 0 0.2180 -2.8001 1.5416 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 128 > 4.67472 > -10.68838 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7014 -2.8546 4.7590 N 0 0 -1.3599 -1.5511 4.6347 C 0 0 -1.7330 -3.6317 3.6387 C 0 0 -1.0325 -0.8690 3.5211 N 0 0 -1.4029 -3.0144 2.4217 C 0 0 -1.0717 -1.6659 2.4427 C 0 0 -1.3388 -3.5100 1.1421 N 0 0 -0.9748 -2.4877 0.3995 C 0 0 -0.7959 -1.3465 1.1407 N 0 0 -2.0754 -4.9690 3.7139 N 0 0 -4.6312 4.3242 6.3731 P 0 0 -3.2158 3.5524 6.3494 O 0 0 -2.8599 1.9878 6.1816 P 0 0 -1.2564 1.9098 6.3522 O 0 0 -0.0593 2.5348 5.4667 P 0 0 -0.0454 2.0078 1.5632 C 0 0 3 0 0 0 0.4232 0.6479 1.5255 O 0 0 -1.5371 1.8905 1.2942 C 0 0 3 0 0 0 -0.3949 -0.0695 0.5762 C 0 0 3 0 0 0 -1.5705 0.8371 0.2027 C 0 0 3 0 0 0 0.3340 2.6683 2.8812 C 0 0 -0.4137 2.1060 3.9503 O 0 0 -0.3537 4.1250 5.5076 O 0 0 1.3158 2.1475 5.9290 O 0 0 -3.4136 1.3241 7.5477 O 0 0 -3.3897 1.3589 4.9261 O 0 0 -4.2104 5.8853 6.3887 O 0 0 -5.5528 3.9245 7.4882 O 0 0 -5.2420 4.1202 4.8915 O 0 0 -1.3045 1.4405 -1.0625 O 0 0 -2.1261 3.1164 0.9171 O 0 0 -1.3489 -0.9814 5.5575 H 0 0 -0.8259 -2.5114 -0.6716 H 0 0 -2.3059 -5.3756 4.6101 H 0 0 -2.0985 -5.5437 2.8825 H 0 0 0.4595 2.5537 0.7553 H 0 0 -2.0680 1.5064 2.1719 H 0 0 0.2426 -0.2899 -0.2887 H 0 0 -2.5390 0.3324 0.1316 H 0 0 0.1219 3.7413 2.8387 H 0 0 1.3994 2.5209 3.0856 H 0 0 -1.2389 4.4488 5.2359 H 0 0 -3.1127 1.6889 8.4069 H 0 0 -3.6180 6.2214 5.6829 H 0 0 -5.6744 3.2680 4.6700 H 0 0 -1.2990 0.7299 -1.7265 H 0 0 -1.6827 3.4243 0.1084 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 129 > 4.67509 > -10.68801 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6445 2.6395 -2.3727 N 0 0 4.4163 2.3347 -2.8538 C 0 0 5.9834 2.2111 -1.1224 C 0 0 3.4280 1.6388 -2.2599 N 0 0 5.0202 1.4739 -0.4160 C 0 0 3.8022 1.2357 -1.0356 C 0 0 5.0404 0.9129 0.8379 N 0 0 3.8602 0.3478 0.9800 C 0 0 3.0731 0.5111 -0.1285 N 0 0 7.2245 2.5006 -0.5870 N 0 0 4.7894 -7.1377 2.7572 P 0 0 3.9660 -6.2297 1.7076 O 0 0 2.4954 -6.4084 1.0675 P 0 0 1.4990 -5.9470 2.2532 O 0 0 1.4181 -4.5804 3.1103 P 0 0 0.5454 -1.2369 1.2592 C 0 0 3 0 0 0 1.6065 -1.2766 0.2855 O 0 0 0.3584 0.2299 1.6086 C 0 0 3 0 0 0 1.7190 0.0237 -0.3270 C 0 0 3 0 0 0 0.6095 0.8882 0.2690 C 0 0 3 0 0 0 0.9158 -2.0965 2.4580 C 0 0 0.9771 -3.4549 2.0371 O 0 0 0.0936 -4.7892 4.0149 O 0 0 2.6593 -4.2631 3.8935 O 0 0 2.4019 -5.1940 0.0042 O 0 0 2.2050 -7.7649 0.4964 O 0 0 3.8607 -7.1535 4.0794 O 0 0 5.1639 -8.4958 2.2389 O 0 0 6.0453 -6.2166 3.1859 O 0 0 0.9639 2.2512 0.3899 O 0 0 -0.9531 0.4731 2.0819 O 0 0 4.2012 2.7011 -3.8514 H 0 0 3.5301 -0.1868 1.8596 H 0 0 7.4751 2.1761 0.3372 H 0 0 7.8861 3.0452 -1.1236 H 0 0 -0.3505 -1.6503 0.7780 H 0 0 1.0729 0.5758 2.3644 H 0 0 1.5745 -0.1056 -1.4054 H 0 0 -0.2904 0.8282 -0.3562 H 0 0 0.1681 -2.0063 3.2520 H 0 0 1.8974 -1.8142 2.8511 H 0 0 -0.7510 -5.0163 3.5709 H 0 0 2.8498 -5.2876 -0.8633 H 0 0 3.5813 -6.2988 4.4711 H 0 0 6.7588 -6.6110 3.7310 H 0 0 0.2388 2.7031 0.8535 H 0 0 -1.0496 1.4336 2.1976 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 130 > 4.73499 > -10.62811 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0917 3.8868 -5.0012 N 0 0 1.4324 2.5846 -5.1492 C 0 0 0.5543 4.2932 -3.8149 C 0 0 1.3197 1.5783 -4.2611 N 0 0 0.3936 3.3178 -2.8187 C 0 0 0.7907 2.0209 -3.1095 C 0 0 -0.1080 3.3934 -1.5425 N 0 0 -0.0188 2.1698 -1.0663 C 0 0 0.5179 1.2984 -1.9767 N 0 0 0.1866 5.6113 -3.6186 N 0 0 -2.5829 -0.6801 3.6228 P 0 0 -1.4257 -0.7292 4.7478 O 0 0 0.1183 -0.2579 4.7285 P 0 0 0.7194 -0.9408 3.3968 O 0 0 1.2197 -2.4437 3.0920 P 0 0 0.0278 -1.1385 0.1898 C 0 0 3 0 0 0 1.0900 -0.3728 -0.4238 O 0 0 -1.1307 -1.1314 -0.8039 C 0 0 3 0 0 0 0.7620 -0.1252 -1.8042 C 0 0 3 0 0 0 -0.4145 -1.0370 -2.1320 C 0 0 3 0 0 0 0.5763 -2.5219 0.5370 C 0 0 1.6048 -2.4143 1.5196 O 0 0 2.6665 -2.4986 3.8141 O 0 0 0.2803 -3.5379 3.5068 O 0 0 0.0293 1.3057 4.3258 O 0 0 0.8904 -0.5383 5.9838 O 0 0 -3.9093 -1.1269 4.4311 O 0 0 -2.6982 0.6170 2.8779 O 0 0 -2.2709 -1.9665 2.6963 O 0 0 -1.2590 -0.5510 -3.1549 O 0 0 -1.9468 -2.2826 -0.7193 O 0 0 1.8511 2.3179 -6.1136 H 0 0 -0.3287 1.8664 -0.0757 H 0 0 -0.2163 5.9078 -2.7398 H 0 0 0.3160 6.2833 -4.3628 H 0 0 -0.2613 -0.6139 1.1043 H 0 0 -1.7702 -0.2556 -0.6441 H 0 0 1.6393 -0.3763 -2.4104 H 0 0 -0.0608 -2.0314 -2.4314 H 0 0 -0.2079 -3.1867 0.9109 H 0 0 1.0315 -2.9913 -0.3415 H 0 0 2.7051 -2.6354 4.7847 H 0 0 -0.2196 1.9591 5.0137 H 0 0 -4.3635 -0.4671 4.9972 H 0 0 -2.8014 -2.1074 1.8834 H 0 0 -0.7221 -0.4685 -3.9615 H 0 0 -2.5854 -2.2414 -1.4517 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 131 > 4.7535 > -10.6096 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4431 5.0641 1.3743 N 0 0 1.7289 4.6814 1.1923 C 0 0 -0.5521 4.1851 1.0612 C 0 0 2.2012 3.5088 0.7275 N 0 0 -0.1645 2.9303 0.5662 C 0 0 1.1924 2.6737 0.4327 C 0 0 -0.9024 1.8445 0.1653 N 0 0 -0.0147 0.9457 -0.2025 C 0 0 1.2707 1.3957 -0.0579 N 0 0 -1.8804 4.5287 1.2295 N 0 0 -4.4305 -0.0032 2.0267 P 0 0 -3.5909 -1.1608 1.2791 O 0 0 -2.4205 -2.1390 1.8095 P 0 0 -1.9539 -2.9103 0.4696 O 0 0 -0.5967 -3.7064 0.1013 P 0 0 2.6685 -1.6596 -0.4958 C 0 0 3 0 0 0 2.4859 -0.5526 0.4066 O 0 0 2.2352 -1.1530 -1.8644 C 0 0 3 0 0 0 2.4926 0.6711 -0.3567 C 0 0 3 0 0 0 2.7168 0.2826 -1.8183 C 0 0 3 0 0 0 1.8928 -2.8703 0.0055 C 0 0 0.5164 -2.5377 0.1139 O 0 0 -0.2900 -4.5617 1.4389 O 0 0 -0.6729 -4.5098 -1.1637 O 0 0 -1.2017 -1.1232 2.1178 O 0 0 -2.8095 -3.0241 2.9564 O 0 0 -3.3316 1.1431 2.3262 O 0 0 -5.1939 -0.4723 3.2308 O 0 0 -5.3463 0.6449 0.8645 O 0 0 2.0353 1.1167 -2.7333 O 0 0 2.8394 -1.8846 -2.9159 O 0 0 2.4782 5.4196 1.4571 H 0 0 -0.2537 -0.0386 -0.5768 H 0 0 -2.1184 5.4427 1.5898 H 0 0 -2.6161 3.8760 0.9957 H 0 0 3.7368 -1.9116 -0.4988 H 0 0 1.1521 -1.1964 -2.0136 H 0 0 3.3327 1.2758 0.0018 H 0 0 3.7869 0.3321 -2.0557 H 0 0 2.2408 -3.1557 1.0032 H 0 0 2.0205 -3.7194 -0.6736 H 0 0 0.4508 -5.2045 1.4309 H 0 0 -0.3822 -1.4757 2.5255 H 0 0 -2.7926 1.4876 1.5826 H 0 0 -6.0353 1.2973 1.1127 H 0 0 2.1509 0.7334 -3.6195 H 0 0 3.8039 -1.8476 -2.7992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 132 > 4.79755 > -10.56555 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6550 0.0321 1.6086 N 0 0 2.3462 0.1745 1.2978 C 0 0 4.3340 -1.0376 1.1045 C 0 0 1.5721 -0.6173 0.5324 N 0 0 3.6153 -1.9251 0.2879 C 0 0 2.2734 -1.6557 0.0557 C 0 0 3.9995 -3.0707 -0.3650 N 0 0 2.9170 -3.4886 -0.9838 C 0 0 1.8415 -2.6666 -0.7599 N 0 0 5.6726 -1.2265 1.3926 N 0 0 -2.7192 5.2541 -0.0658 P 0 0 -2.7448 3.9068 0.8236 O 0 0 -1.9741 2.5018 0.6358 P 0 0 -2.5392 1.5685 1.8244 O 0 0 -1.9539 0.2283 2.5084 P 0 0 -1.5598 -2.0473 -0.6797 C 0 0 3 0 0 0 -0.4450 -2.8471 -0.2487 O 0 0 -0.9687 -1.0368 -1.6487 C 0 0 3 0 0 0 0.5213 -2.8778 -1.3184 C 0 0 3 0 0 0 0.0511 -1.8842 -2.3830 C 0 0 3 0 0 0 -2.2722 -1.4540 0.5279 C 0 0 -1.3789 -0.6327 1.2668 O 0 0 -0.6080 0.7485 3.2395 O 0 0 -2.9069 -0.4992 3.4108 O 0 0 -2.6531 1.8752 -0.6904 O 0 0 -0.4789 2.6166 0.5787 O 0 0 -3.7677 6.2174 0.7000 O 0 0 -1.3601 5.8521 -0.2774 O 0 0 -3.5109 4.8416 -1.4127 O 0 0 1.0963 -1.1050 -2.9322 O 0 0 -1.9417 -0.5392 -2.5491 O 0 0 1.8573 1.0441 1.7227 H 0 0 2.8518 -4.3720 -1.6046 H 0 0 6.1540 -0.5668 1.9885 H 0 0 6.1741 -2.0202 1.0180 H 0 0 -2.2647 -2.7089 -1.2001 H 0 0 -0.4879 -0.1870 -1.1537 H 0 0 0.5025 -3.8930 -1.7321 H 0 0 -0.4256 -2.4259 -3.2098 H 0 0 -2.6100 -2.2569 1.1916 H 0 0 -3.1393 -0.8630 0.2171 H 0 0 -0.6867 1.2163 4.0979 H 0 0 -3.6288 1.7775 -0.7203 H 0 0 -3.8555 7.1491 0.4065 H 0 0 -3.0447 4.3088 -2.0915 H 0 0 0.6901 -0.4474 -3.5223 H 0 0 -2.6088 -0.0631 -2.0264 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 133 > 4.7989 > -10.5642 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9595 5.9185 1.3762 N 0 0 2.5007 4.9675 2.1740 C 0 0 1.3199 5.5300 0.2352 C 0 0 2.5052 3.6309 2.0077 N 0 0 1.2695 4.1530 -0.0325 C 0 0 1.8663 3.2923 0.8769 C 0 0 0.7183 3.4466 -1.0739 N 0 0 0.9751 2.1839 -0.8057 C 0 0 1.6644 2.0355 0.3682 N 0 0 0.7518 6.4635 -0.6115 N 0 0 -5.6650 -2.1492 -0.8989 P 0 0 -4.4382 -1.7832 0.0834 O 0 0 -3.5686 -2.6822 1.1025 P 0 0 -2.6249 -3.5905 0.1585 O 0 0 -1.5772 -3.1924 -1.0048 P 0 0 1.6998 -1.3226 0.0649 C 0 0 3 0 0 0 1.0995 -0.2111 0.7574 O 0 0 2.9482 -0.7689 -0.6006 C 0 0 3 0 0 0 2.1096 0.7943 0.9775 C 0 0 3 0 0 0 3.4205 0.2249 0.4386 C 0 0 3 0 0 0 0.7044 -1.9126 -0.9219 C 0 0 -0.3763 -2.4788 -0.1888 O 0 0 -0.9446 -4.6173 -1.4344 O 0 0 -2.1508 -2.3884 -2.1346 O 0 0 -2.5447 -1.6178 1.7612 O 0 0 -4.3781 -3.4566 2.1016 O 0 0 -5.1495 -3.4468 -1.7126 O 0 0 -6.1202 -1.0095 -1.7631 O 0 0 -6.8093 -2.7423 0.0753 O 0 0 4.2816 1.2082 -0.0991 O 0 0 3.8986 -1.7929 -0.8258 O 0 0 2.9969 5.3332 3.0665 H 0 0 0.6851 1.3466 -1.4247 H 0 0 0.2751 6.1715 -1.4539 H 0 0 0.8129 7.4471 -0.3855 H 0 0 1.9520 -2.0767 0.8218 H 0 0 2.7314 -0.2764 -1.5556 H 0 0 2.1745 0.9669 2.0576 H 0 0 3.9612 -0.2946 1.2398 H 0 0 1.1709 -2.6962 -1.5271 H 0 0 0.3004 -1.1375 -1.5808 H 0 0 -1.4679 -5.2130 -2.0118 H 0 0 -1.9804 -1.0745 1.1709 H 0 0 -4.8405 -4.2303 -1.2098 H 0 0 -7.7033 -2.9103 -0.2914 H 0 0 5.0496 0.7498 -0.4800 H 0 0 4.7073 -1.3724 -1.1640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 134 > 4.81238 > -10.55072 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3160 3.2480 -5.0588 N 0 0 1.1290 2.6124 -4.9149 C 0 0 3.3879 2.8052 -4.3397 C 0 0 0.8278 1.5573 -4.1336 N 0 0 3.1786 1.7077 -3.4899 C 0 0 1.9070 1.1556 -3.4443 C 0 0 4.0273 1.0322 -2.6460 N 0 0 3.2890 0.0902 -2.0985 C 0 0 1.9961 0.1239 -2.5481 N 0 0 4.6205 3.4205 -4.4544 N 0 0 0.3513 2.8868 0.4786 P 0 0 0.0491 1.4006 1.0284 O 0 0 0.6609 0.5752 2.2733 P 0 0 -0.1241 -0.8334 2.1955 O 0 0 0.2854 -2.3399 2.6099 P 0 0 0.3038 -2.3329 -0.5703 C 0 0 3 0 0 0 1.0632 -1.1241 -0.7797 O 0 0 -0.0302 -2.9000 -1.9572 C 0 0 3 0 0 0 0.9110 -0.7463 -2.1537 C 0 0 3 0 0 0 0.7966 -2.0606 -2.9150 C 0 0 3 0 0 0 1.1336 -3.2833 0.2884 C 0 0 1.4538 -2.7211 1.5590 O 0 0 1.0860 -2.1333 4.0000 O 0 0 -0.8630 -3.3029 2.6888 O 0 0 2.1569 0.2121 1.7792 O 0 0 0.5851 1.2631 3.6041 O 0 0 -0.3411 2.9247 -0.9803 O 0 0 -0.0824 3.9870 1.4029 O 0 0 1.9325 2.8685 0.1478 O 0 0 2.0657 -2.6767 -3.1040 O 0 0 -1.4094 -2.6690 -2.2365 O 0 0 0.3123 3.0070 -5.5096 H 0 0 3.6374 -0.6357 -1.3766 H 0 0 4.7312 4.2063 -5.0807 H 0 0 5.4130 3.0904 -3.9203 H 0 0 -0.6093 -2.0450 -0.0389 H 0 0 0.1601 -3.9746 -2.0422 H 0 0 -0.0220 -0.1720 -2.2216 H 0 0 0.3349 -1.9223 -3.8973 H 0 0 2.0879 -3.5082 -0.1970 H 0 0 0.6048 -4.2282 0.4486 H 0 0 1.3569 -2.9247 4.5123 H 0 0 2.8483 0.9070 1.8129 H 0 0 -0.3850 3.7776 -1.4627 H 0 0 2.2855 2.1723 -0.4448 H 0 0 2.5120 -2.7339 -2.2430 H 0 0 -1.9260 -3.1857 -1.5946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 135 > 4.83401 > -10.52909 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8840 -2.8569 4.4946 N 0 0 -0.3718 -1.6153 4.3262 C 0 0 -1.3458 -3.5282 3.4005 C 0 0 -0.2409 -0.9063 3.1892 N 0 0 -1.2563 -2.8725 2.1624 C 0 0 -0.7056 -1.5985 2.1385 C 0 0 -1.6275 -3.2635 0.8986 N 0 0 -1.3124 -2.2496 0.1224 C 0 0 -0.7463 -1.2168 0.8247 N 0 0 -1.8767 -4.7990 3.5204 N 0 0 -2.0316 4.6476 6.9579 P 0 0 -2.3230 3.7994 5.6188 O 0 0 -2.1545 2.2369 5.2580 P 0 0 -0.5890 1.9205 5.4761 O 0 0 0.7419 2.3907 4.6956 P 0 0 1.1008 1.8190 0.8029 C 0 0 3 0 0 0 0.9887 0.3767 0.7529 O 0 0 -0.2461 2.3868 0.3523 C 0 0 3 0 0 0 -0.3066 0.0337 0.2359 C 0 0 3 0 0 0 -1.1989 1.2224 0.5473 C 0 0 3 0 0 0 1.5240 2.2287 2.2108 C 0 0 0.4858 1.9858 3.1510 O 0 0 0.6365 4.0046 4.6918 O 0 0 2.0150 1.8571 5.2871 O 0 0 -2.8625 1.4719 6.4939 O 0 0 -2.6887 1.8487 3.9108 O 0 0 -2.3512 6.1706 6.5183 O 0 0 -0.6652 4.4571 7.5492 O 0 0 -3.2481 4.2910 7.9588 O 0 0 -2.3246 1.3010 -0.3025 O 0 0 -0.1612 2.7448 -1.0284 O 0 0 -0.0196 -1.1281 5.2289 H 0 0 -1.4700 -2.2063 -0.9469 H 0 0 -1.9227 -5.2376 4.4302 H 0 0 -2.2177 -5.2947 2.7080 H 0 0 1.9017 2.0953 0.1072 H 0 0 -0.5514 3.2874 0.8927 H 0 0 -0.2101 -0.1322 -0.8443 H 0 0 -1.5444 1.1992 1.5853 H 0 0 1.7698 3.2955 2.2302 H 0 0 2.4044 1.6549 2.5188 H 0 0 -0.1736 4.4256 4.3334 H 0 0 -2.5414 1.6436 7.4043 H 0 0 -3.2290 6.3765 6.1319 H 0 0 -3.2027 3.4686 8.4911 H 0 0 -2.8587 0.5020 -0.1552 H 0 0 0.1133 1.9629 -1.5359 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 136 > 4.84274 > -10.52036 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8300 -3.7124 -1.3707 N 0 0 -1.8722 -3.2443 -0.5369 C 0 0 -3.7193 -2.8282 -1.9070 C 0 0 -1.6512 -1.9785 -0.1352 N 0 0 -3.5738 -1.4780 -1.5503 C 0 0 -2.5435 -1.1395 -0.6830 C 0 0 -4.2912 -0.3629 -1.9091 N 0 0 -3.7125 0.6331 -1.2746 C 0 0 -2.6454 0.2158 -0.5197 N 0 0 -4.7177 -3.2576 -2.7616 N 0 0 2.6113 0.5192 -2.6167 P 0 0 2.8635 1.7041 -1.5532 O 0 0 4.1678 2.1773 -0.7301 P 0 0 4.4290 1.0067 0.3529 O 0 0 3.5284 0.5453 1.6136 P 0 0 0.0210 0.6011 1.6212 C 0 0 3 0 0 0 -0.4591 0.6538 0.2646 O 0 0 -1.2157 0.3157 2.4526 C 0 0 3 0 0 0 -1.8292 1.1018 0.2929 C 0 0 3 0 0 0 -2.2616 1.1670 1.7583 C 0 0 3 0 0 0 1.0997 -0.4635 1.7483 C 0 0 2.2046 -0.0841 0.9385 O 0 0 4.3185 -0.7439 2.1862 O 0 0 3.2834 1.6270 2.6256 O 0 0 5.3810 1.9986 -1.7834 O 0 0 4.0609 3.5525 -0.1372 O 0 0 3.0222 -0.8284 -1.8245 O 0 0 3.3128 0.6906 -3.9327 O 0 0 1.0036 0.4039 -2.7299 O 0 0 -2.1648 2.5180 2.2069 O 0 0 -1.0296 0.6456 3.8121 O 0 0 -1.1926 -3.9905 -0.1398 H 0 0 -4.0189 1.6695 -1.3211 H 0 0 -4.7924 -4.2395 -2.9903 H 0 0 -5.3781 -2.6010 -3.1552 H 0 0 0.4490 1.5836 1.8587 H 0 0 -1.4905 -0.7431 2.3795 H 0 0 -1.8516 2.0877 -0.1870 H 0 0 -3.2830 0.8260 1.9538 H 0 0 0.7463 -1.4286 1.3732 H 0 0 1.4184 -0.5909 2.7880 H 0 0 4.5309 -1.4801 1.5740 H 0 0 5.5168 1.1236 -2.2054 H 0 0 2.5812 -1.0290 -0.9718 H 0 0 0.5198 1.0452 -3.2926 H 0 0 -2.8237 3.0351 1.7126 H 0 0 -1.8868 0.5393 4.2583 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 137 > 4.86173 > -10.50137 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3425 -1.1445 4.0473 N 0 0 -1.3841 -2.2156 3.2205 C 0 0 -0.3870 -0.1937 3.8386 C 0 0 -0.5911 -2.4994 2.1699 N 0 0 0.4947 -0.3972 2.7660 C 0 0 0.3297 -1.5389 1.9958 C 0 0 1.5474 0.3503 2.3004 N 0 0 2.0112 -0.3191 1.2668 C 0 0 1.2904 -1.4581 1.0197 N 0 0 -0.3034 0.9182 4.6555 N 0 0 -2.6304 4.2888 -1.2296 P 0 0 -2.5545 2.6903 -1.0359 O 0 0 -1.6717 1.7549 -0.0631 P 0 0 -0.1430 2.1583 -0.3744 O 0 0 0.8345 1.8839 -1.6276 P 0 0 2.0897 -1.8014 -2.2581 C 0 0 3 0 0 0 2.5675 -1.9622 -0.9086 O 0 0 0.8463 -2.6708 -2.3462 C 0 0 3 0 0 0 1.4920 -2.4174 -0.0617 C 0 0 3 0 0 0 0.2627 -2.5938 -0.9524 C 0 0 3 0 0 0 1.9262 -0.3093 -2.5596 C 0 0 0.9428 0.2745 -1.7164 O 0 0 -0.0601 2.2794 -2.9150 O 0 0 2.1465 2.6097 -1.5397 O 0 0 -1.9251 2.3717 1.4095 O 0 0 -1.9704 0.2887 -0.1728 O 0 0 -3.6811 4.4743 -2.4447 O 0 0 -1.3107 4.9668 -1.4562 O 0 0 -3.4510 4.8329 0.0509 O 0 0 -0.4506 -3.7800 -0.6336 O 0 0 -0.0689 -2.2589 -3.3422 O 0 0 -2.1617 -2.9410 3.4339 H 0 0 2.8545 -0.0131 0.6627 H 0 0 -0.9583 1.0288 5.4175 H 0 0 0.4052 1.6218 4.4979 H 0 0 2.8623 -2.1911 -2.9309 H 0 0 1.1339 -3.7041 -2.5751 H 0 0 1.8105 -3.3517 0.4149 H 0 0 -0.4466 -1.7666 -0.8638 H 0 0 1.6349 -0.1501 -3.6025 H 0 0 2.8800 0.1984 -2.3809 H 0 0 -0.9390 1.8591 -3.0289 H 0 0 -1.7161 3.3158 1.5718 H 0 0 -4.5725 4.0728 -2.3649 H 0 0 -2.9774 4.9708 0.8983 H 0 0 0.1654 -4.5301 -0.6895 H 0 0 -0.4203 -1.3870 -3.0947 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 138 > 4.90972 > -10.45338 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6142 3.2294 -3.6987 N 0 0 1.3226 2.7337 -2.4737 C 0 0 0.8733 2.8138 -4.7657 C 0 0 0.3668 1.8500 -2.1293 N 0 0 -0.1531 1.8905 -4.5118 C 0 0 -0.3408 1.4668 -3.2030 C 0 0 -1.0609 1.2914 -5.3506 N 0 0 -1.7879 0.5215 -4.5707 C 0 0 -1.3904 0.5891 -3.2590 N 0 0 1.1316 3.2914 -6.0370 N 0 0 4.1869 -3.1155 2.1456 P 0 0 3.8169 -2.1022 3.3466 O 0 0 2.7630 -0.8822 3.4181 P 0 0 1.3172 -1.5821 3.2670 O 0 0 -0.1756 -0.9785 3.3838 P 0 0 -1.3027 -0.3782 0.0298 C 0 0 3 0 0 0 -0.9923 -0.7065 -1.3339 O 0 0 -2.1261 0.8987 -0.0331 C 0 0 3 0 0 0 -2.0192 -0.1454 -2.1769 C 0 0 3 0 0 0 -2.9604 0.6535 -1.2731 C 0 0 3 0 0 0 -0.0203 -0.2615 0.8411 C 0 0 -0.3100 0.0952 2.1833 O 0 0 -1.1184 -2.2145 2.9380 O 0 0 -0.5044 -0.4256 4.7412 O 0 0 2.8116 -0.4401 4.9724 O 0 0 3.0290 0.2307 2.4467 O 0 0 4.8908 -2.1579 1.0494 O 0 0 3.0421 -3.9320 1.6235 O 0 0 5.4243 -3.9659 2.7430 O 0 0 -3.4165 1.8562 -1.8605 O 0 0 -2.9347 1.0429 1.1200 O 0 0 1.9432 3.0993 -1.6625 H 0 0 -2.6098 -0.1019 -4.8964 H 0 0 1.8764 3.9601 -6.1788 H 0 0 0.5790 2.9844 -6.8261 H 0 0 -1.9134 -1.1903 0.4453 H 0 0 -1.5048 1.7946 -0.1366 H 0 0 -2.5592 -0.9857 -2.6297 H 0 0 -3.8415 0.0489 -1.0243 H 0 0 0.5439 -1.1992 0.7957 H 0 0 0.6345 0.5073 0.4181 H 0 0 -0.9419 -2.6703 2.0880 H 0 0 2.6542 -1.1191 5.6624 H 0 0 5.1410 -2.5382 0.1806 H 0 0 5.2395 -4.6858 3.3833 H 0 0 -3.9414 2.3290 -1.1928 H 0 0 -3.5065 1.8164 0.9798 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 139 > 4.97225 > -10.39085 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9538 3.8107 -1.6124 N 0 0 0.9946 2.9021 -1.3174 C 0 0 3.2621 3.4539 -1.4625 C 0 0 1.1396 1.6386 -0.8755 N 0 0 3.5223 2.1526 -1.0052 C 0 0 2.4382 1.3283 -0.7383 C 0 0 4.7030 1.4942 -0.7580 N 0 0 4.3462 0.2945 -0.3527 C 0 0 2.9840 0.1447 -0.3197 N 0 0 4.2774 4.3453 -1.7542 N 0 0 -3.0826 2.1402 0.7856 P 0 0 -4.1328 1.0453 0.2371 O 0 0 -4.6879 -0.3393 0.8518 P 0 0 -3.3705 -1.2681 0.9700 O 0 0 -3.1799 -2.7447 1.5984 P 0 0 0.0814 -1.6904 0.4597 C 0 0 3 0 0 0 1.1016 -0.7386 0.8148 O 0 0 0.7770 -2.7809 -0.3527 C 0 0 3 0 0 0 2.3011 -1.0656 0.0836 C 0 0 3 0 0 0 1.8851 -2.0081 -1.0429 C 0 0 3 0 0 0 -0.5949 -2.2064 1.7225 C 0 0 -1.6239 -3.1197 1.3780 O 0 0 -3.3173 -2.5103 3.1930 O 0 0 -4.1334 -3.7692 1.0531 O 0 0 -5.0267 0.0307 2.3886 O 0 0 -5.8213 -0.9616 0.0904 O 0 0 -2.9156 3.1506 -0.4657 O 0 0 -3.4687 2.8054 2.0736 O 0 0 -1.6728 1.3537 0.8140 O 0 0 1.3770 -1.3017 -2.1710 O 0 0 -0.0867 -3.4219 -1.2676 O 0 0 -0.0269 3.2387 -1.4569 H 0 0 5.0239 -0.5004 -0.0721 H 0 0 4.0495 5.2736 -2.0835 H 0 0 5.2466 4.0785 -1.6449 H 0 0 -0.6673 -1.1795 -0.1583 H 0 0 1.2186 -3.5373 0.3081 H 0 0 2.9528 -1.5910 0.7936 H 0 0 2.7020 -2.6445 -1.3943 H 0 0 0.1261 -2.7233 2.3652 H 0 0 -0.9875 -1.3718 2.3126 H 0 0 -2.7530 -1.8400 3.6328 H 0 0 -5.8595 0.5091 2.5876 H 0 0 -2.3983 3.9747 -0.3424 H 0 0 -1.4798 0.7571 1.5674 H 0 0 0.6828 -0.6914 -1.8719 H 0 0 -0.8163 -3.8120 -0.7567 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 140 > 4.98984 > -10.37326 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.4832 -1.2895 0.0166 N 0 0 4.9364 -2.4568 -0.3981 C 0 0 4.6526 -0.2747 0.3947 C 0 0 3.6349 -2.7886 -0.4982 N 0 0 3.2721 -0.5181 0.3246 C 0 0 2.8548 -1.7650 -0.1170 C 0 0 2.1901 0.2763 0.6181 N 0 0 1.1377 -0.4694 0.3568 C 0 0 1.4856 -1.7167 -0.0864 N 0 0 5.1626 0.9366 0.8224 N 0 0 -1.6249 5.3552 0.1343 P 0 0 -2.2992 4.0145 0.7271 O 0 0 -1.7035 2.5301 0.9465 P 0 0 -2.9907 1.6918 1.4389 O 0 0 -3.2119 0.1361 1.8019 P 0 0 -1.7410 -2.7646 -0.3375 C 0 0 3 0 0 0 -0.5298 -2.8006 0.4394 O 0 0 -1.3538 -2.1026 -1.6503 C 0 0 3 0 0 0 0.5913 -2.7933 -0.4693 C 0 0 3 0 0 0 0.0147 -2.7079 -1.8838 C 0 0 3 0 0 0 -2.8463 -2.0749 0.4507 C 0 0 -2.6014 -0.6774 0.5460 O 0 0 -2.1443 -0.1349 2.9865 O 0 0 -4.6293 -0.2114 2.1566 O 0 0 -1.4635 1.9964 -0.5604 O 0 0 -0.5101 2.4459 1.8513 O 0 0 -0.5163 5.7513 1.2413 O 0 0 -1.0959 5.2169 -1.2635 O 0 0 -2.7607 6.4904 0.3109 O 0 0 0.7845 -1.9307 -2.7796 O 0 0 -2.2477 -2.4379 -2.6940 O 0 0 5.6427 -3.2265 -0.6896 H 0 0 0.1102 -0.1566 0.4701 H 0 0 6.1633 1.0745 0.8547 H 0 0 4.5447 1.6868 1.1006 H 0 0 -2.0464 -3.8059 -0.5058 H 0 0 -1.2832 -1.0114 -1.5874 H 0 0 1.1328 -3.7355 -0.3298 H 0 0 -0.0902 -3.7112 -2.3160 H 0 0 -3.8109 -2.2096 -0.0481 H 0 0 -2.9066 -2.4988 1.4590 H 0 0 -1.2005 0.0834 2.8327 H 0 0 -0.6756 2.3088 -1.0541 H 0 0 -0.7959 5.8550 2.1757 H 0 0 -2.6168 7.3730 -0.0922 H 0 0 1.6602 -2.3479 -2.8490 H 0 0 -3.1181 -2.0724 -2.4611 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 141 > 5.00005 > -10.36305 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6269 -0.5537 1.7030 N 0 0 4.1892 -1.8242 1.5374 C 0 0 4.0130 0.4466 1.0074 C 0 0 3.1918 -2.2760 0.7530 N 0 0 2.9572 0.0797 0.1587 C 0 0 2.6154 -1.2622 0.0878 C 0 0 2.1472 0.8246 -0.6589 N 0 0 1.3262 -0.0439 -1.2112 C 0 0 1.5598 -1.3246 -0.7915 N 0 0 4.4217 1.7598 1.1442 N 0 0 -1.1446 3.4692 -1.1630 P 0 0 -1.0144 3.1661 0.4157 O 0 0 -2.1170 2.6997 1.4997 P 0 0 -2.4189 1.1707 1.0862 O 0 0 -3.4033 0.0577 1.7189 P 0 0 -1.2248 -2.6500 -0.0493 C 0 0 3 0 0 0 0.1740 -2.9866 0.0559 O 0 0 -1.4351 -1.9985 -1.4158 C 0 0 3 0 0 0 0.8519 -2.5459 -1.1381 C 0 0 3 0 0 0 -0.2470 -2.5208 -2.1940 C 0 0 3 0 0 0 -1.5876 -1.7386 1.1150 C 0 0 -2.9403 -1.3214 1.0093 O 0 0 -2.8844 -0.0899 3.2438 O 0 0 -4.8635 0.3771 1.5856 O 0 0 -1.2524 2.5619 2.8587 O 0 0 -3.3192 3.5909 1.5997 O 0 0 0.3887 3.6650 -1.6367 O 0 0 -2.0468 4.6164 -1.5137 O 0 0 -1.5650 2.0597 -1.8298 O 0 0 0.0704 -1.7655 -3.3411 O 0 0 -2.6487 -2.4210 -2.0147 O 0 0 4.7132 -2.5775 2.1154 H 0 0 0.5496 0.2213 -1.9126 H 0 0 5.1863 1.9826 1.7667 H 0 0 3.9640 2.4994 0.6288 H 0 0 -1.8042 -3.5780 0.0257 H 0 0 -1.4458 -0.9050 -1.3741 H 0 0 1.6216 -3.2788 -1.4066 H 0 0 -0.4552 -3.5465 -2.5268 H 0 0 -0.9172 -0.8723 1.1431 H 0 0 -1.4538 -2.2698 2.0639 H 0 0 -3.4060 -0.6364 3.8692 H 0 0 -1.7180 2.3630 3.6987 H 0 0 1.0398 2.9585 -1.4393 H 0 0 -2.5014 1.7717 -1.7821 H 0 0 -0.7273 -1.7260 -3.8958 H 0 0 -3.3735 -2.1467 -1.4272 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 142 > 5.00262 > -10.36048 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.5436 -2.4589 -1.3600 N 0 0 -5.7101 -1.1669 -0.9903 C 0 0 -4.2924 -3.0006 -1.3049 C 0 0 -4.7854 -0.2897 -0.5548 N 0 0 -3.2534 -2.1662 -0.8642 C 0 0 -3.5716 -0.8614 -0.5182 C 0 0 -1.9099 -2.3956 -0.6925 N 0 0 -1.4214 -1.2571 -0.2474 C 0 0 -2.3864 -0.2944 -0.1270 N 0 0 -4.0738 -4.3166 -1.6671 N 0 0 3.9630 1.2124 -3.2548 P 0 0 5.0472 1.1410 -2.0629 O 0 0 5.1060 0.2563 -0.7146 P 0 0 3.6691 0.4769 -0.0187 O 0 0 3.0366 -0.0932 1.3505 P 0 0 -0.3195 1.9688 1.3575 C 0 0 3 0 0 0 -0.8711 1.5073 0.1103 O 0 0 -1.0921 1.2115 2.4247 C 0 0 3 0 0 0 -2.2277 1.0704 0.3492 C 0 0 3 0 0 0 -2.4938 1.2188 1.8470 C 0 0 3 0 0 0 1.1880 1.7566 1.3783 C 0 0 1.4886 0.3682 1.3162 O 0 0 2.9491 -1.6872 1.0928 O 0 0 3.7842 0.2910 2.5944 O 0 0 5.0419 -1.2670 -1.2521 O 0 0 6.2816 0.5535 0.1702 O 0 0 2.6530 1.8492 -2.5521 O 0 0 3.7099 -0.0873 -3.9617 O 0 0 4.4837 2.4040 -4.2131 O 0 0 -3.1119 2.4825 2.0830 O 0 0 -1.0000 1.8338 3.6880 O 0 0 -6.7252 -0.7900 -1.0534 H 0 0 -0.3841 -1.0840 0.0011 H 0 0 -4.8504 -4.8867 -1.9736 H 0 0 -3.1454 -4.7149 -1.6260 H 0 0 -0.5116 3.0473 1.4288 H 0 0 -0.7376 0.1779 2.5116 H 0 0 -2.8824 1.7039 -0.2602 H 0 0 -3.1366 0.4481 2.2832 H 0 0 1.6207 2.1725 2.2938 H 0 0 1.6462 2.2441 0.5116 H 0 0 2.4751 -2.0125 0.2981 H 0 0 4.3014 -1.5324 -1.8379 H 0 0 2.7380 2.7051 -2.0804 H 0 0 5.2074 2.2192 -4.8486 H 0 0 -3.9866 2.4609 1.6584 H 0 0 -1.6119 1.3714 4.2857 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 143 > 5.01441 > -10.34869 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8644 1.5564 -2.4158 N 0 0 0.6773 0.9502 -2.1835 C 0 0 3.0007 0.9728 -1.9381 C 0 0 0.4331 -0.1947 -1.5191 N 0 0 2.8537 -0.2295 -1.2286 C 0 0 1.5719 -0.7360 -1.0628 C 0 0 3.7796 -1.0500 -0.6321 N 0 0 3.0778 -2.0324 -0.1106 C 0 0 1.7329 -1.8868 -0.3392 N 0 0 4.2375 1.5520 -2.1510 N 0 0 -0.3549 3.5548 3.9171 P 0 0 -1.3632 2.7940 2.9147 O 0 0 -1.1153 2.0284 1.5162 P 0 0 -2.5891 1.5801 1.0355 O 0 0 -3.1193 0.9939 -0.3723 P 0 0 -1.5911 -2.5625 0.3137 C 0 0 3 0 0 0 -0.3293 -2.0497 0.7725 O 0 0 -1.3159 -3.0844 -1.0865 C 0 0 3 0 0 0 0.7189 -2.8071 0.1349 C 0 0 3 0 0 0 0.0543 -3.7079 -0.9101 C 0 0 3 0 0 0 -2.6635 -1.4851 0.4156 C 0 0 -2.4233 -0.4550 -0.5337 O 0 0 -4.6791 0.6737 -0.0866 O 0 0 -2.8946 1.9151 -1.5371 O 0 0 -0.7281 3.2194 0.4939 O 0 0 -0.1094 0.9174 1.5850 O 0 0 0.4176 4.6381 3.0008 O 0 0 -1.0238 4.1471 5.1245 O 0 0 0.7872 2.4680 4.2704 O 0 0 0.7476 -3.7821 -2.1406 O 0 0 -2.2860 -4.0410 -1.4709 O 0 0 -0.1925 1.4560 -2.5877 H 0 0 3.4851 -2.8692 0.4406 H 0 0 4.3014 2.4187 -2.6673 H 0 0 5.0787 1.1174 -1.7966 H 0 0 -1.8729 -3.3850 0.9845 H 0 0 -1.2924 -2.2942 -1.8436 H 0 0 1.1818 -3.4262 0.9128 H 0 0 -0.0464 -4.7297 -0.5231 H 0 0 -3.6490 -1.9143 0.2101 H 0 0 -2.6646 -1.0522 1.4212 H 0 0 -4.9212 0.1166 0.6833 H 0 0 -1.3398 3.9803 0.4000 H 0 0 0.8937 4.3299 2.2006 H 0 0 1.2809 2.0426 3.5373 H 0 0 1.6266 -4.1558 -1.9582 H 0 0 -1.9962 -4.4248 -2.3161 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 144 > 5.01503 > -10.34807 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 -3.0285 -2.2345 N 0 0 -0.4650 -2.1426 -1.7117 C 0 0 -2.6629 -2.9125 -1.9063 C 0 0 -0.7030 -1.1156 -0.8748 N 0 0 -3.0178 -1.8660 -1.0399 C 0 0 -2.0093 -1.0306 -0.5773 C 0 0 -4.2358 -1.4843 -0.5328 N 0 0 -3.9776 -0.4367 0.2186 C 0 0 -2.6414 -0.1210 0.2278 N 0 0 -3.5997 -3.7924 -2.4158 N 0 0 2.0080 1.7205 -2.3541 P 0 0 2.4089 0.2282 -1.8961 O 0 0 3.8251 -0.4607 -1.5468 P 0 0 4.2801 0.1918 -0.1455 O 0 0 3.5980 0.3244 1.3091 P 0 0 0.0158 1.6688 1.7677 C 0 0 3 0 0 0 -0.7090 1.2111 0.6050 O 0 0 -1.0070 1.8109 2.8940 C 0 0 3 0 0 0 -2.0837 0.9986 0.9618 C 0 0 3 0 0 0 -2.1178 0.8672 2.4812 C 0 0 3 0 0 0 1.1085 0.6489 2.0772 C 0 0 2.0462 0.6535 1.0072 O 0 0 3.5837 -1.1883 1.8789 O 0 0 4.2804 1.3106 2.2130 O 0 0 3.4101 -1.9769 -1.1725 O 0 0 4.8463 -0.3584 -2.6425 O 0 0 2.7427 2.6784 -1.2786 O 0 0 0.5317 1.9609 -2.4788 O 0 0 2.8414 1.9778 -3.7137 O 0 0 -1.7897 -0.4570 2.8841 O 0 0 -1.4981 3.1492 2.8883 O 0 0 0.5687 -2.2793 -2.0097 H 0 0 -4.7097 0.1292 0.7788 H 0 0 -3.3030 -4.5315 -3.0379 H 0 0 -4.5773 -3.7027 -2.1745 H 0 0 0.4699 2.6301 1.5003 H 0 0 -0.5802 1.6055 3.8804 H 0 0 -2.6315 1.8921 0.6367 H 0 0 -3.1014 1.1236 2.8869 H 0 0 0.7115 -0.3671 2.1498 H 0 0 1.6156 0.9041 3.0137 H 0 0 3.1443 -1.8969 1.3652 H 0 0 2.6677 -2.1245 -0.5503 H 0 0 3.7095 2.5848 -1.1422 H 0 0 2.5074 1.5931 -4.5519 H 0 0 -1.7632 -0.4654 3.8562 H 0 0 -2.1825 3.2089 3.5764 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 145 > 5.02085 > -10.34225 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.7386 -1.3945 -4.3197 N 0 0 5.7273 -0.5431 -4.6133 C 0 0 6.6679 -2.1233 -3.1683 C 0 0 4.6072 -0.2908 -3.9091 N 0 0 5.5365 -1.9339 -2.3599 C 0 0 4.5793 -1.0251 -2.7861 C 0 0 5.1641 -2.5021 -1.1655 N 0 0 4.0039 -1.9540 -0.8724 C 0 0 3.6093 -1.0474 -1.8194 N 0 0 7.6739 -3.0071 -2.8261 N 0 0 -7.1116 -1.5730 0.7316 P 0 0 -5.6500 -1.5902 1.4135 O 0 0 -4.2479 -0.9173 0.9788 P 0 0 -3.2144 -1.4695 2.0897 O 0 0 -1.6274 -1.2411 2.2819 P 0 0 0.5948 -0.1600 -0.3136 C 0 0 3 0 0 0 2.0135 0.0557 -0.4776 O 0 0 0.0321 -0.3723 -1.7166 C 0 0 3 0 0 0 2.3831 -0.2705 -1.8308 C 0 0 3 0 0 0 1.2018 -1.0164 -2.4322 C 0 0 3 0 0 0 0.3957 -1.3554 0.6138 C 0 0 -0.9901 -1.5691 0.8338 O 0 0 -1.4945 0.3653 2.4172 O 0 0 -1.0316 -2.0102 3.4256 O 0 0 -3.8389 -1.7341 -0.3550 O 0 0 -4.2848 0.5741 0.8220 O 0 0 -6.8555 -2.1342 -0.7630 O 0 0 -8.1675 -2.3217 1.4918 O 0 0 -7.4460 -0.0109 0.4915 O 0 0 1.1429 -0.8656 -3.8363 O 0 0 -0.2414 0.9011 -2.3013 O 0 0 5.8358 0.0091 -5.5406 H 0 0 3.4134 -2.1784 0.0051 H 0 0 7.6194 -3.5455 -1.9722 H 0 0 8.4732 -3.1151 -3.4354 H 0 0 0.1708 0.7390 0.1472 H 0 0 -0.8839 -0.9666 -1.7659 H 0 0 2.5920 0.6692 -2.3561 H 0 0 1.2486 -2.0868 -2.1980 H 0 0 0.8194 -2.2696 0.1860 H 0 0 0.9184 -1.1897 1.5631 H 0 0 -1.8790 0.9330 1.7159 H 0 0 -3.0438 -1.4541 -0.8561 H 0 0 -6.1856 -1.6919 -1.3267 H 0 0 -7.7755 0.5245 1.2443 H 0 0 0.3058 -1.2587 -4.1366 H 0 0 -0.9672 1.3033 -1.7941 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 146 > 5.02996 > -10.33314 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7401 -4.2133 2.4635 N 0 0 -2.3401 -3.3876 1.5735 C 0 0 -0.6233 -3.7760 3.1139 C 0 0 -1.9868 -2.1390 1.2123 N 0 0 -0.1706 -2.4834 2.8082 C 0 0 -0.8848 -1.7499 1.8724 C 0 0 0.8967 -1.7571 3.2775 N 0 0 0.8329 -0.6057 2.6431 C 0 0 -0.2253 -0.5527 1.7761 N 0 0 0.0236 -4.5818 4.0321 N 0 0 5.1407 4.1684 6.5910 P 0 0 3.6442 3.8715 6.0680 O 0 0 2.6543 4.7423 5.1370 P 0 0 3.3825 4.7860 3.6989 O 0 0 2.9400 5.3865 2.2681 P 0 0 0.4050 2.6633 0.9945 C 0 0 3 0 0 0 0.5655 1.3045 0.5530 O 0 0 -0.6360 2.6070 2.1036 C 0 0 3 0 0 0 -0.6137 0.5566 0.9198 C 0 0 3 0 0 0 -1.5753 1.5316 1.5948 C 0 0 3 0 0 0 1.7524 3.2198 1.4297 C 0 0 1.6108 4.5688 1.8456 O 0 0 2.3712 6.8563 2.6317 O 0 0 4.0310 5.3938 1.2360 O 0 0 1.3980 3.7516 4.9108 O 0 0 2.2919 6.0849 5.7022 O 0 0 4.9567 5.4240 7.5929 O 0 0 6.1583 4.3887 5.5098 O 0 0 5.4791 2.9439 7.5889 O 0 0 -2.4481 2.0774 0.6069 O 0 0 -1.2755 3.8445 2.3327 O 0 0 -3.2235 -3.7874 1.0872 H 0 0 1.5234 0.2154 2.7773 H 0 0 -0.3328 -5.5084 4.2231 H 0 0 0.8505 -4.2538 4.5127 H 0 0 0.0304 3.2605 0.1529 H 0 0 -0.1787 2.2750 3.0421 H 0 0 -1.0243 0.1292 -0.0020 H 0 0 -2.1959 1.0987 2.3853 H 0 0 2.4610 3.1676 0.5954 H 0 0 2.1770 2.6264 2.2465 H 0 0 1.6583 6.9372 3.3003 H 0 0 1.5662 2.8433 4.5818 H 0 0 4.3151 5.3509 8.3311 H 0 0 5.7497 2.0821 7.2066 H 0 0 -3.0009 1.3495 0.2746 H 0 0 -1.7228 4.1067 1.5101 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 147 > 5.06139 > -10.30171 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6761 3.0266 2.7600 N 0 0 1.6593 2.8069 1.8557 C 0 0 -0.1269 1.9842 3.1195 C 0 0 1.9806 1.6625 1.2227 N 0 0 0.1261 0.7436 2.5142 C 0 0 1.1623 0.6663 1.5964 C 0 0 -0.4758 -0.4801 2.6632 N 0 0 0.1814 -1.2858 1.8563 C 0 0 1.1655 -0.6361 1.1609 N 0 0 -1.1421 2.1568 4.0413 N 0 0 -3.6583 -0.1443 0.3296 P 0 0 -3.6147 1.1508 -0.6304 O 0 0 -2.3987 2.1343 -1.0266 P 0 0 -1.3885 1.2087 -1.8775 O 0 0 -0.0097 1.5567 -2.6394 P 0 0 1.9939 -1.1782 -2.1465 C 0 0 3 0 0 0 2.1216 -0.3631 -0.9641 O 0 0 2.3826 -2.5766 -1.6861 C 0 0 3 0 0 0 2.1056 -1.2041 0.2095 C 0 0 3 0 0 0 1.8203 -2.6213 -0.2819 C 0 0 3 0 0 0 0.5673 -1.0312 -2.6794 C 0 0 0.4288 0.1966 -3.3919 O 0 0 -0.4916 2.5010 -3.8624 O 0 0 1.0460 2.1844 -1.7776 O 0 0 -3.0544 3.1069 -2.1390 O 0 0 -1.7697 2.8514 0.1317 O 0 0 -3.4259 0.4642 1.8089 O 0 0 -2.7054 -1.2418 -0.0445 O 0 0 -5.2116 -0.5875 0.3514 O 0 0 2.4983 -3.5923 0.4960 O 0 0 1.8959 -3.6166 -2.5093 O 0 0 2.2686 3.6695 1.6085 H 0 0 -0.0235 -2.3415 1.7471 H 0 0 -1.2932 3.0671 4.4539 H 0 0 -1.7373 1.3829 4.3040 H 0 0 2.7018 -0.8030 -2.8937 H 0 0 3.4752 -2.6705 -1.6521 H 0 0 3.0927 -1.1400 0.6847 H 0 0 0.7557 -2.8779 -0.3050 H 0 0 -0.1758 -1.0715 -1.8769 H 0 0 0.3358 -1.8186 -3.4015 H 0 0 -1.1832 2.1673 -4.4724 H 0 0 -3.4861 2.7058 -2.9230 H 0 0 -4.0166 1.1804 2.1252 H 0 0 -5.5684 -1.1016 -0.4038 H 0 0 2.1729 -3.5161 1.4089 H 0 0 0.9372 -3.6985 -2.3729 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 148 > 5.06209 > -10.30101 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.8119 -3.9684 -2.9087 N 0 0 4.6749 -4.0374 -2.1779 C 0 0 5.9530 -2.9486 -3.8034 C 0 0 3.6097 -3.2142 -2.1988 N 0 0 4.8936 -2.0331 -3.9035 C 0 0 3.7852 -2.2267 -3.0900 C 0 0 4.7271 -0.9211 -4.6927 N 0 0 3.5431 -0.4486 -4.3700 C 0 0 2.9322 -1.2020 -3.3999 N 0 0 7.0958 -2.8347 -4.5727 N 0 0 -1.9348 3.0600 3.6995 P 0 0 -1.1550 1.9305 2.8515 O 0 0 -1.2552 1.5139 1.2959 P 0 0 -0.2957 0.2263 1.1484 O 0 0 -0.2005 -1.1512 1.9846 P 0 0 0.4652 -1.9456 -1.1116 C 0 0 3 0 0 0 1.6225 -1.1547 -1.4360 O 0 0 0.2067 -2.7732 -2.3596 C 0 0 3 0 0 0 1.6149 -0.9187 -2.8582 C 0 0 3 0 0 0 0.4980 -1.7716 -3.4615 C 0 0 3 0 0 0 0.7404 -2.7806 0.1310 C 0 0 1.0035 -1.9544 1.2616 O 0 0 0.4710 -0.6846 3.3803 O 0 0 -1.4873 -1.9088 2.1330 O 0 0 -2.7439 0.8976 1.1612 O 0 0 -0.9560 2.6238 0.3307 O 0 0 -1.2283 2.9927 5.1521 O 0 0 -3.4297 2.9392 3.7240 O 0 0 -1.3776 4.4492 3.0886 O 0 0 -0.6431 -0.9427 -3.6802 O 0 0 -1.1083 -3.2832 -2.4239 O 0 0 4.6157 -4.8678 -1.4827 H 0 0 3.0785 0.4277 -4.8016 H 0 0 7.8367 -3.5146 -4.4703 H 0 0 7.1985 -2.0784 -5.2357 H 0 0 -0.3691 -1.2606 -0.9225 H 0 0 0.9131 -3.6082 -2.4291 H 0 0 1.4324 0.1532 -3.0011 H 0 0 0.7463 -2.2500 -4.4140 H 0 0 1.6319 -3.3992 -0.0137 H 0 0 -0.0977 -3.4458 0.3606 H 0 0 -0.0894 -0.2339 4.0472 H 0 0 -3.0091 0.1646 1.7565 H 0 0 -1.4869 2.2781 5.7721 H 0 0 -1.7285 4.7619 2.2277 H 0 0 -0.4052 -0.2979 -4.3683 H 0 0 -1.2348 -3.8711 -1.6602 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 149 > 5.08962 > -10.27348 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 0.5442 4.7532 N 0 0 -0.3330 1.1690 4.1051 C 0 0 -1.6326 -0.7484 4.4250 C 0 0 0.4698 0.6885 3.1365 N 0 0 -0.8507 -1.3439 3.4232 C 0 0 0.1490 -0.5809 2.8404 C 0 0 -0.8756 -2.6015 2.8740 N 0 0 0.0864 -2.6033 1.9747 C 0 0 0.7253 -1.3963 1.8971 N 0 0 -2.6544 -1.4292 5.0597 N 0 0 -1.1764 3.0459 0.4998 P 0 0 -1.1023 3.5068 -1.0439 O 0 0 -2.1778 3.4413 -2.2450 P 0 0 -2.5714 1.8800 -2.3577 O 0 0 -1.7063 0.6070 -2.8466 P 0 0 1.7565 -0.0822 -1.1444 C 0 0 3 0 0 0 1.3657 0.1077 0.2339 O 0 0 2.8116 -1.1788 -1.1204 C 0 0 3 0 0 0 1.8194 -1.0083 1.0265 C 0 0 3 0 0 0 2.3416 -2.0439 0.0337 C 0 0 3 0 0 0 0.5112 -0.4625 -1.9410 C 0 0 -0.3841 0.6432 -1.9196 O 0 0 -2.5538 -0.6485 -2.2799 O 0 0 -1.4424 0.5671 -4.3238 O 0 0 -3.5054 4.1185 -1.6191 O 0 0 -1.7145 4.0593 -3.5319 O 0 0 0.3359 3.2592 1.0304 O 0 0 -1.7175 1.6646 0.7284 O 0 0 -1.9975 4.2173 1.2498 O 0 0 3.3852 -2.8323 0.5690 O 0 0 4.0863 -0.6015 -0.8407 O 0 0 -0.1472 2.1943 4.4059 H 0 0 0.3481 -3.4549 1.3629 H 0 0 -3.1972 -0.9633 5.7739 H 0 0 -2.8682 -2.3859 4.8124 H 0 0 2.1550 0.8754 -1.4976 H 0 0 2.9044 -1.7285 -2.0612 H 0 0 2.6231 -0.6582 1.6867 H 0 0 1.5511 -2.7093 -0.3289 H 0 0 -0.0059 -1.3194 -1.4988 H 0 0 0.7717 -0.6921 -2.9790 H 0 0 -2.7748 -0.6764 -1.3246 H 0 0 -3.8862 3.7449 -0.7964 H 0 0 0.7532 4.1410 0.9291 H 0 0 -2.9768 4.2210 1.1988 H 0 0 3.0344 -3.2900 1.3518 H 0 0 4.0068 -0.0399 -0.0515 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 150 > 5.12553 > -10.23757 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1736 -3.7942 1.3649 N 0 0 1.1341 -3.3611 0.6132 C 0 0 2.9418 -2.8717 2.0133 C 0 0 0.7208 -2.0978 0.3949 N 0 0 2.5937 -1.5219 1.8509 C 0 0 1.5026 -1.2235 1.0477 C 0 0 3.1467 -0.3727 2.3591 N 0 0 2.4076 0.6037 1.8785 C 0 0 1.4018 0.1433 1.0718 N 0 0 4.0130 -3.2639 2.7940 N 0 0 5.6543 1.6975 4.5283 P 0 0 5.7908 3.2765 4.2272 O 0 0 4.9104 4.2759 3.3157 P 0 0 4.8303 3.5548 1.8761 O 0 0 4.0212 3.9082 0.5264 P 0 0 0.4555 3.2529 0.0823 C 0 0 3 0 0 0 1.0706 2.0120 -0.3080 O 0 0 -0.1681 2.9864 1.4435 C 0 0 3 0 0 0 0.4012 0.9351 0.3802 C 0 0 3 0 0 0 -0.6763 1.5714 1.2590 C 0 0 3 0 0 0 1.4803 4.3793 0.0510 C 0 0 2.4986 4.1404 1.0136 O 0 0 4.5361 5.3945 0.1508 O 0 0 4.1940 2.8964 -0.5699 O 0 0 3.4162 4.1163 3.9127 O 0 0 5.4147 5.6892 3.2808 O 0 0 6.0267 0.9990 3.1186 O 0 0 4.3320 1.2712 5.0965 O 0 0 6.9254 1.3462 5.4613 O 0 0 -0.8692 0.8974 2.4866 O 0 0 -1.2195 3.8975 1.7035 O 0 0 0.5576 -4.1372 0.1214 H 0 0 2.5567 1.6523 2.0865 H 0 0 4.2310 -4.2466 2.8866 H 0 0 4.5800 -2.5778 3.2736 H 0 0 -0.3233 3.4806 -0.6576 H 0 0 0.5521 3.0443 2.2665 H 0 0 -0.0582 0.2961 -0.3820 H 0 0 -1.6362 1.5801 0.7273 H 0 0 1.0078 5.3359 0.2939 H 0 0 1.9261 4.4598 -0.9463 H 0 0 4.4713 6.1029 0.8262 H 0 0 3.0232 3.2198 3.9745 H 0 0 6.8824 1.2186 2.6926 H 0 0 6.8845 1.5588 6.4179 H 0 0 -1.5097 1.4117 3.0067 H 0 0 -1.6484 3.6210 2.5311 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 151 > 5.12936 > -10.23374 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5966 -2.9827 -0.9967 N 0 0 -1.0080 -2.4031 0.0749 C 0 0 -2.3935 -2.2186 -1.7971 C 0 0 -1.0857 -1.1246 0.4893 N 0 0 -2.5495 -0.8689 -1.4443 C 0 0 -1.8801 -0.4076 -0.3191 C 0 0 -3.2754 0.1422 -2.0245 N 0 0 -3.0544 1.1963 -1.2697 C 0 0 -2.2122 0.9172 -0.2236 N 0 0 -3.0171 -2.7643 -2.9034 N 0 0 3.4844 0.2012 -3.9178 P 0 0 3.6339 -0.0027 -2.3247 O 0 0 2.6243 -0.6370 -1.2372 P 0 0 3.3654 -0.4131 0.1785 O 0 0 2.9350 -0.7645 1.6943 P 0 0 0.1173 1.9468 2.1138 C 0 0 3 0 0 0 -0.3322 1.9179 0.7502 O 0 0 -0.9521 1.2057 2.8974 C 0 0 3 0 0 0 -1.7727 1.8893 0.7560 C 0 0 3 0 0 0 -2.2167 1.6799 2.2068 C 0 0 3 0 0 0 1.5225 1.3694 2.2125 C 0 0 1.5162 -0.0227 1.9192 O 0 0 2.5350 -2.3294 1.6172 O 0 0 3.9846 -0.4542 2.7226 O 0 0 1.3988 0.4144 -1.2043 O 0 0 2.2203 -2.0551 -1.5177 O 0 0 2.3322 1.3268 -4.0589 O 0 0 3.2158 -1.0547 -4.6944 O 0 0 4.8253 0.9865 -4.3591 O 0 0 -3.2788 0.7555 2.3420 O 0 0 -0.9248 1.5787 4.2629 O 0 0 -0.3930 -3.0591 0.6807 H 0 0 -3.4719 2.1808 -1.4323 H 0 0 -2.8795 -3.7412 -3.1236 H 0 0 -3.6079 -2.1961 -3.4952 H 0 0 0.1614 2.9998 2.4225 H 0 0 -0.8528 0.1177 2.8369 H 0 0 -2.1107 2.8741 0.4115 H 0 0 -2.5519 2.6330 2.6345 H 0 0 1.9184 1.5048 3.2240 H 0 0 2.1852 1.8717 1.4996 H 0 0 1.8825 -2.6190 0.9454 H 0 0 1.5882 1.3609 -1.0309 H 0 0 2.4443 2.1805 -3.5892 H 0 0 5.6563 0.4779 -4.4711 H 0 0 -3.4306 0.6196 3.2925 H 0 0 -1.6856 1.1559 4.6961 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 152 > 5.14091 > -10.22219 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7832 -4.7436 1.4974 N 0 0 -2.1747 -3.7287 0.6915 C 0 0 -1.1613 -4.4426 2.6738 C 0 0 -2.0356 -2.4029 0.8803 N 0 0 -0.9692 -3.0834 2.9671 C 0 0 -1.4157 -2.1498 2.0441 C 0 0 -0.4013 -2.4564 4.0479 N 0 0 -0.5033 -1.1692 3.7908 C 0 0 -1.0849 -0.9269 2.5752 N 0 0 -0.7452 -5.4444 3.5303 N 0 0 0.6076 -1.4590 -3.9223 P 0 0 1.2299 -0.2181 -4.7470 O 0 0 1.0702 1.3724 -4.5171 P 0 0 1.7345 1.6322 -3.0715 O 0 0 1.7508 2.9282 -2.1123 P 0 0 -0.1947 1.4432 0.2696 C 0 0 3 0 0 0 -1.0075 0.3034 0.5837 O 0 0 -0.5038 2.4701 1.3438 C 0 0 3 0 0 0 -1.3828 0.3631 1.9753 C 0 0 3 0 0 0 -0.6650 1.5807 2.5597 C 0 0 3 0 0 0 -0.5063 1.9048 -1.1448 C 0 0 0.2461 3.0451 -1.5277 O 0 0 2.6325 2.4450 -0.8463 O 0 0 2.2552 4.1860 -2.7587 O 0 0 2.1368 2.0156 -5.5468 O 0 0 -0.3316 1.8867 -4.6693 O 0 0 -0.9823 -1.3451 -4.1929 O 0 0 0.9807 -1.5045 -2.4689 O 0 0 1.0354 -2.7704 -4.7623 O 0 0 -1.4504 2.2280 3.5456 O 0 0 0.5370 3.4145 1.5064 O 0 0 -2.6656 -4.0248 -0.2292 H 0 0 -0.1704 -0.3832 4.4540 H 0 0 -0.9027 -6.4116 3.2819 H 0 0 -0.2877 -5.2208 4.4037 H 0 0 0.8532 1.1291 0.3306 H 0 0 -1.4319 3.0162 1.1374 H 0 0 -2.4727 0.4772 2.0293 H 0 0 0.3140 1.3468 2.9932 H 0 0 -1.5676 2.1667 -1.2264 H 0 0 -0.3555 1.0844 -1.8531 H 0 0 3.6106 2.4656 -0.9163 H 0 0 3.0722 1.7237 -5.5039 H 0 0 -1.3048 -1.3211 -5.1189 H 0 0 1.9417 -3.1290 -4.6516 H 0 0 -1.6256 1.5838 4.2522 H 0 0 1.3637 2.9321 1.6768 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 153 > 5.1423 > -10.2208 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7321 -0.8289 -3.0721 N 0 0 -2.5605 -0.4788 -2.4912 C 0 0 -4.8841 -0.6985 -2.3530 C 0 0 -2.3459 0.0032 -1.2525 N 0 0 -4.7681 -0.2052 -1.0439 C 0 0 -3.5001 0.1162 -0.5779 C 0 0 -5.7151 0.0363 -0.0784 N 0 0 -5.0398 0.4944 0.9532 C 0 0 -3.6935 0.5676 0.6994 N 0 0 -6.1058 -1.0406 -2.9026 N 0 0 6.1137 -1.1304 -1.5365 P 0 0 4.7239 -1.4022 -0.7648 O 0 0 3.1934 -1.0442 -1.1306 P 0 0 3.1498 0.5657 -1.2269 O 0 0 3.1931 1.7109 -0.0897 P 0 0 -0.4259 1.4208 1.4144 C 0 0 3 0 0 0 -1.7253 1.8450 0.9750 O 0 0 -0.5919 -0.0579 1.7278 C 0 0 3 0 0 0 -2.7072 1.0368 1.6566 C 0 0 3 0 0 0 -1.9609 -0.0845 2.3821 C 0 0 3 0 0 0 0.6152 1.7199 0.3464 C 0 0 1.9094 1.4255 0.8504 O 0 0 4.4374 1.2757 0.8481 O 0 0 3.2891 3.1117 -0.6219 O 0 0 3.0452 -1.5178 -2.6694 O 0 0 2.1763 -1.6419 -0.2024 O 0 0 6.2394 0.4806 -1.5748 O 0 0 6.2287 -1.7852 -2.8823 O 0 0 7.2598 -1.5659 -0.4846 O 0 0 -1.8459 0.2580 3.7627 O 0 0 0.4363 -0.5536 2.5580 O 0 0 -1.6769 -0.6038 -3.1076 H 0 0 -5.4676 0.7872 1.9026 H 0 0 -6.1472 -1.3920 -3.8496 H 0 0 -6.9587 -0.9397 -2.3689 H 0 0 -0.1661 1.9746 2.3264 H 0 0 -0.6118 -0.6434 0.8015 H 0 0 -3.2307 1.6976 2.3581 H 0 0 -2.4382 -1.0677 2.3247 H 0 0 0.5692 2.7776 0.0643 H 0 0 0.4301 1.1340 -0.5608 H 0 0 4.4401 0.3775 1.2423 H 0 0 3.6756 -1.1697 -3.3355 H 0 0 6.1991 0.9788 -0.7310 H 0 0 7.4808 -2.5169 -0.3908 H 0 0 -2.7437 0.2625 4.1364 H 0 0 0.2014 -1.4655 2.8004 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 154 > 5.18158 > -10.18152 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4999 1.2056 4.0473 N 0 0 -0.3953 1.1992 2.6978 C 0 0 0.1911 0.2713 4.7610 C 0 0 0.3183 0.3712 1.9109 N 0 0 0.9722 -0.6403 4.0332 C 0 0 0.9851 -0.5296 2.6488 C 0 0 1.7725 -1.6780 4.4447 N 0 0 2.2650 -2.1873 3.3370 C 0 0 1.8205 -1.5257 2.2199 N 0 0 0.1184 0.2372 6.1413 N 0 0 -3.1838 1.8217 -0.4086 P 0 0 -3.4896 1.6979 -1.9880 O 0 0 -2.6068 1.1060 -3.2034 P 0 0 -1.2378 1.9575 -3.1234 O 0 0 0.2262 1.7236 -3.7592 P 0 0 1.7214 -0.8073 -1.1522 C 0 0 3 0 0 0 2.3957 -0.6576 0.1060 O 0 0 0.5724 -1.7641 -0.8749 C 0 0 3 0 0 0 2.2043 -1.8696 0.8643 C 0 0 3 0 0 0 1.2207 -2.7437 0.0824 C 0 0 3 0 0 0 1.2816 0.5498 -1.6791 C 0 0 0.8069 0.4128 -3.0110 O 0 0 -0.0866 1.1922 -5.2545 O 0 0 1.1227 2.9274 -3.7113 O 0 0 -2.1761 -0.3600 -2.6780 O 0 0 -3.2772 1.1214 -4.5456 O 0 0 -1.9776 2.8954 -0.3287 O 0 0 -2.8987 0.5216 0.2851 O 0 0 -4.4435 2.6355 0.1918 O 0 0 0.2677 -3.3948 0.9005 O 0 0 0.1056 -2.4043 -2.0476 O 0 0 -0.9631 1.9664 2.1835 H 0 0 2.9418 -3.0291 3.2804 H 0 0 -0.4549 0.9128 6.6280 H 0 0 0.6337 -0.4545 6.6689 H 0 0 2.4243 -1.2556 -1.8671 H 0 0 -0.2782 -1.2638 -0.3987 H 0 0 3.1806 -2.3657 0.9241 H 0 0 1.7686 -3.5180 -0.4687 H 0 0 2.1272 1.2464 -1.6708 H 0 0 0.4973 0.9835 -1.0488 H 0 0 -0.6639 0.4072 -5.3665 H 0 0 -2.8289 -1.0907 -2.7204 H 0 0 -2.0966 3.7733 -0.7494 H 0 0 -5.2795 2.1533 0.3666 H 0 0 -0.3641 -3.8429 0.3126 H 0 0 0.8605 -2.8382 -2.4799 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 155 > 5.18869 > -10.17441 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2539 -3.4255 -0.3151 N 0 0 1.2604 -2.1406 -0.7411 C 0 0 1.1850 -3.6697 1.0249 C 0 0 1.2058 -1.0111 -0.0102 N 0 0 1.1283 -2.5553 1.8766 C 0 0 1.1415 -1.2925 1.3000 C 0 0 1.0580 -2.4628 3.2454 N 0 0 1.0303 -1.1723 3.4979 C 0 0 1.0761 -0.4190 2.3521 N 0 0 1.1718 -4.9640 1.5094 N 0 0 0.6874 6.7491 1.3734 P 0 0 0.1978 5.9713 0.0493 O 0 0 -0.9169 6.3358 -1.0577 P 0 0 -0.9806 5.0403 -2.0192 O 0 0 0.1903 4.2728 -2.8249 P 0 0 0.8326 2.4617 0.5023 C 0 0 3 0 0 0 0.1582 1.4707 1.2926 O 0 0 2.3138 2.1444 0.6253 C 0 0 3 0 0 0 1.0618 1.0312 2.3268 C 0 0 3 0 0 0 2.4053 1.7197 2.0766 C 0 0 3 0 0 0 0.2986 2.4474 -0.9218 C 0 0 0.9818 3.4120 -1.7086 O 0 0 -0.6046 3.1707 -3.7022 O 0 0 1.0678 5.1813 -3.6379 O 0 0 -2.3095 6.2630 -0.2403 O 0 0 -0.6821 7.6331 -1.7751 O 0 0 -0.5555 6.5910 2.3953 O 0 0 1.1262 8.1670 1.1508 O 0 0 1.8191 5.7936 2.0179 O 0 0 3.5198 0.8846 2.3219 O 0 0 3.1081 3.2865 0.3635 O 0 0 1.3173 -2.0043 -1.8155 H 0 0 0.9788 -0.7278 4.4826 H 0 0 1.2088 -5.7404 0.8631 H 0 0 1.1201 -5.1427 2.5031 H 0 0 0.6251 3.4442 0.9435 H 0 0 2.6268 1.3400 -0.0490 H 0 0 0.6424 1.3658 3.2832 H 0 0 2.4998 2.5999 2.7251 H 0 0 -0.7794 2.6446 -0.9109 H 0 0 0.4346 1.4629 -1.3815 H 0 0 -1.2276 2.5586 -3.2562 H 0 0 -2.5261 5.4430 0.2523 H 0 0 -0.8880 5.6912 2.5997 H 0 0 2.7193 5.7961 1.6283 H 0 0 4.3178 1.3763 2.0637 H 0 0 4.0327 3.0482 0.5467 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 156 > 5.19304 > -10.17006 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6097 -3.6451 1.2711 N 0 0 3.4342 -3.0831 1.6379 C 0 0 5.1295 -3.3346 0.0490 C 0 0 2.6607 -2.2227 0.9487 N 0 0 4.3968 -2.4427 -0.7504 C 0 0 3.2038 -1.9425 -0.2456 C 0 0 4.6420 -1.9382 -2.0042 N 0 0 3.6228 -1.1470 -2.2580 C 0 0 2.7213 -1.1151 -1.2239 N 0 0 6.3276 -3.8818 -0.3711 N 0 0 -4.1384 4.2036 -1.2770 P 0 0 -3.5889 2.9400 -0.4376 O 0 0 -4.3287 1.9459 0.5966 P 0 0 -3.1199 1.0289 1.1459 O 0 0 -3.0789 -0.1425 2.2544 P 0 0 -0.2636 -0.3375 0.2888 C 0 0 3 0 0 0 0.4245 -1.1154 -0.7036 O 0 0 0.7726 0.6302 0.8377 C 0 0 3 0 0 0 1.5080 -0.3198 -1.2254 C 0 0 3 0 0 0 1.5467 0.9783 -0.4165 C 0 0 3 0 0 0 -0.8804 -1.2571 1.3332 C 0 0 -1.5086 -0.5161 2.3685 O 0 0 -3.3588 0.6468 3.6383 O 0 0 -3.9975 -1.3017 2.0009 O 0 0 -4.6777 2.8995 1.8543 O 0 0 -5.4923 1.1840 0.0347 O 0 0 -5.1898 3.5494 -2.3152 O 0 0 -4.6948 5.3137 -0.4339 O 0 0 -2.8957 4.6338 -2.2152 O 0 0 2.8569 1.4269 -0.1294 O 0 0 0.1796 1.7867 1.3987 O 0 0 3.0675 -3.3648 2.6191 H 0 0 3.4851 -0.5738 -3.1649 H 0 0 6.8253 -4.5202 0.2343 H 0 0 6.7108 -3.6501 -1.2776 H 0 0 -1.0630 0.2201 -0.2147 H 0 0 1.4262 0.1735 1.5889 H 0 0 1.2691 -0.1005 -2.2730 H 0 0 1.0364 1.7764 -0.9703 H 0 0 -0.1106 -1.8882 1.7899 H 0 0 -1.5955 -1.9431 0.8653 H 0 0 -4.2794 0.9049 3.8572 H 0 0 -5.4434 3.5091 1.7881 H 0 0 -4.8900 2.8177 -2.8956 H 0 0 -2.9604 5.4613 -2.7378 H 0 0 2.7791 2.1953 0.4615 H 0 0 -0.3806 1.4974 2.1389 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 157 > 5.1936 > -10.1695 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3590 -3.3876 4.8079 N 0 0 1.1620 -2.7588 4.7344 C 0 0 3.2527 -3.2146 3.7916 C 0 0 0.6935 -1.9493 3.7650 N 0 0 2.8603 -2.3864 2.7284 C 0 0 1.6010 -1.8083 2.7861 C 0 0 3.5111 -2.0102 1.5787 N 0 0 2.6681 -1.2173 0.9515 C 0 0 1.4941 -1.0645 1.6395 N 0 0 4.4886 -3.8329 3.8212 N 0 0 0.4777 5.1600 -3.9749 P 0 0 -0.5765 4.4315 -4.9577 O 0 0 -1.1211 2.9119 -4.9958 P 0 0 0.2106 2.0032 -4.9624 O 0 0 0.4721 0.4585 -4.5783 P 0 0 0.2367 0.9978 -0.7134 C 0 0 3 0 0 0 0.1854 -0.3368 -0.1741 O 0 0 0.9602 1.8353 0.3271 C 0 0 3 0 0 0 0.3464 -0.2595 1.2576 C 0 0 3 0 0 0 0.4379 1.2246 1.6093 C 0 0 3 0 0 0 0.9364 0.9856 -2.0632 C 0 0 0.0885 0.3429 -3.0112 O 0 0 -0.7302 -0.3297 -5.3186 O 0 0 1.8437 -0.0438 -4.9268 O 0 0 -1.7754 2.7081 -3.5315 O 0 0 -2.0534 2.6147 -6.1340 O 0 0 0.4075 6.7101 -4.4264 O 0 0 1.8553 4.5640 -3.9914 O 0 0 -0.2354 5.1544 -2.5254 O 0 0 1.2724 1.4899 2.7186 O 0 0 0.6104 3.2014 0.2081 O 0 0 0.4915 -2.9312 5.5693 H 0 0 2.8599 -0.7319 0.0049 H 0 0 4.7352 -4.4212 4.6054 H 0 0 5.1479 -3.7019 3.0659 H 0 0 -0.8002 1.3347 -0.8423 H 0 0 2.0501 1.7452 0.2548 H 0 0 -0.5381 -0.7159 1.7156 H 0 0 -0.5605 1.6188 1.8367 H 0 0 1.8765 0.4269 -2.0185 H 0 0 1.1386 2.0068 -2.4015 H 0 0 -1.6558 -0.0593 -5.1391 H 0 0 -1.2339 2.9057 -2.7382 H 0 0 -0.4637 7.1604 -4.4400 H 0 0 0.2787 5.4473 -1.7430 H 0 0 1.3304 2.4552 2.8188 H 0 0 1.0222 3.6745 0.9510 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 158 > 5.2161 > -10.147 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.0804 -1.7052 -1.5059 N 0 0 -5.9735 -1.4515 -0.1802 C 0 0 -5.0481 -1.3547 -2.3264 C 0 0 -4.9544 -0.8771 0.4874 N 0 0 -3.9334 -0.7479 -1.7275 C 0 0 -3.9632 -0.5471 -0.3554 C 0 0 -2.7515 -0.2881 -2.2563 N 0 0 -2.0758 0.1811 -1.2288 C 0 0 -2.7690 0.0535 -0.0550 N 0 0 -5.1125 -1.5932 -3.6863 N 0 0 4.8369 -1.0994 -3.0850 P 0 0 4.5005 0.1287 -2.0954 O 0 0 4.2171 0.1918 -0.5082 P 0 0 3.8573 1.7388 -0.2265 O 0 0 3.4564 2.5351 1.1187 P 0 0 -0.2199 1.3086 1.7767 C 0 0 3 0 0 0 -1.4839 1.6114 1.1638 O 0 0 -0.1083 -0.2079 1.7355 C 0 0 3 0 0 0 -2.3370 0.4522 1.2744 C 0 0 3 0 0 0 -1.5402 -0.6293 2.0007 C 0 0 3 0 0 0 0.8942 2.0375 1.0407 C 0 0 2.1350 1.7965 1.6849 O 0 0 4.6036 2.0984 2.1721 O 0 0 3.3260 4.0210 0.9432 O 0 0 2.8022 -0.5715 -0.3463 O 0 0 5.3229 -0.3608 0.3435 O 0 0 6.1111 -1.8189 -2.3972 O 0 0 5.0570 -0.7086 -4.5176 O 0 0 3.6420 -2.1634 -2.8619 O 0 0 -1.8199 -0.5489 3.3973 O 0 0 0.8076 -0.7088 2.6853 O 0 0 -6.8233 -1.7517 0.4233 H 0 0 -1.0885 0.6188 -1.2821 H 0 0 -5.9355 -2.0295 -4.0793 H 0 0 -4.3455 -1.3335 -4.2919 H 0 0 -0.2443 1.6574 2.8176 H 0 0 0.1964 -0.5427 0.7374 H 0 0 -3.2297 0.7613 1.8297 H 0 0 -1.7493 -1.6539 1.6780 H 0 0 0.6907 3.1141 1.0341 H 0 0 0.9521 1.7160 -0.0048 H 0 0 4.7561 1.1440 2.3392 H 0 0 2.0427 -0.2808 -0.8946 H 0 0 6.0415 -2.1153 -1.4647 H 0 0 2.7845 -2.0149 -3.3142 H 0 0 -2.7555 -0.7842 3.5192 H 0 0 0.7338 -1.6783 2.6788 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 159 > 5.24408 > -10.11902 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2781 -3.6736 4.6762 N 0 0 0.9963 -2.9937 3.7515 C 0 0 -1.0820 -3.6918 4.5663 C 0 0 0.5539 -2.2969 2.6876 N 0 0 -1.6452 -2.9948 3.4857 C 0 0 -0.7860 -2.3390 2.6169 C 0 0 -2.9484 -2.8254 3.0897 N 0 0 -2.8839 -2.0857 2.0019 C 0 0 -1.5979 -1.7456 1.6816 N 0 0 -1.8571 -4.3733 5.4860 N 0 0 1.5074 -0.9486 -3.9658 P 0 0 2.3219 0.3853 -4.3606 O 0 0 1.9015 1.9421 -4.3714 P 0 0 1.3588 2.2378 -2.8828 O 0 0 1.1596 3.6150 -2.0652 P 0 0 -0.7007 1.3328 0.3371 C 0 0 3 0 0 0 -0.3686 0.1486 1.0766 O 0 0 -1.4625 0.8672 -0.8960 C 0 0 3 0 0 0 -1.1309 -0.9586 0.5553 C 0 0 3 0 0 0 -2.1858 -0.3519 -0.3657 C 0 0 3 0 0 0 0.5724 2.1026 0.0146 C 0 0 0.2548 3.2324 -0.7823 O 0 0 2.6235 3.9090 -1.4434 O 0 0 0.6054 4.7453 -2.8848 O 0 0 3.3236 2.7088 -4.4221 O 0 0 0.9504 2.3261 -5.4675 O 0 0 0.1870 -0.8915 -4.8967 O 0 0 1.2232 -1.1067 -2.5008 O 0 0 2.3630 -2.1576 -4.6110 O 0 0 -2.5252 -1.2288 -1.4248 O 0 0 -2.3602 1.8511 -1.3774 O 0 0 2.0722 -3.0140 3.8879 H 0 0 -3.7412 -1.7778 1.4206 H 0 0 -1.4106 -4.8690 6.2456 H 0 0 -2.8651 -4.3827 5.4075 H 0 0 -1.3457 1.9593 0.9665 H 0 0 -0.7923 0.5943 -1.7181 H 0 0 -0.4480 -1.6074 -0.0086 H 0 0 -3.1046 -0.0517 0.1498 H 0 0 1.2972 1.4512 -0.4866 H 0 0 1.0511 2.4475 0.9373 H 0 0 3.0564 3.2200 -0.8960 H 0 0 3.9922 2.5097 -3.7324 H 0 0 0.2952 -0.8090 -5.8680 H 0 0 3.1622 -2.4775 -4.1406 H 0 0 -2.8881 -2.0394 -1.0295 H 0 0 -2.9455 2.1143 -0.6470 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 160 > 5.28899 > -10.07411 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4389 3.1771 -1.2570 N 0 0 -1.1237 1.8743 -1.0752 C 0 0 -0.5982 4.1286 -0.7586 C 0 0 -0.0585 1.3482 -0.4437 N 0 0 0.5495 3.6810 -0.0853 C 0 0 0.7453 2.3116 0.0294 C 0 0 1.5753 4.3686 0.5156 N 0 0 2.3794 3.4396 0.9847 C 0 0 1.9208 2.1740 0.7183 N 0 0 -0.8766 5.4729 -0.9188 N 0 0 -3.4629 -0.5299 1.9876 P 0 0 -2.7210 -1.7225 1.2003 O 0 0 -3.2762 -2.9008 0.2525 P 0 0 -1.9775 -3.8169 -0.0340 O 0 0 -0.6046 -3.5328 -0.8349 P 0 0 1.7474 -1.2147 1.0225 C 0 0 3 0 0 0 1.6364 0.0527 1.6898 O 0 0 2.3834 -0.9239 -0.3293 C 0 0 3 0 0 0 2.6021 0.9571 1.1210 C 0 0 3 0 0 0 3.3416 0.1938 0.0227 C 0 0 3 0 0 0 0.3724 -1.8566 0.9308 C 0 0 0.4625 -3.1276 0.3111 O 0 0 -0.1176 -5.0185 -1.2516 O 0 0 -0.7105 -2.5730 -1.9838 O 0 0 -4.1500 -3.8148 1.2595 O 0 0 -4.0044 -2.4456 -0.9777 O 0 0 -2.2661 0.4190 2.5149 O 0 0 -4.3975 -0.9922 3.0683 O 0 0 -4.1740 0.3545 0.8384 O 0 0 3.6708 0.9946 -1.0951 O 0 0 3.0821 -2.0447 -0.8399 O 0 0 -1.8233 1.1596 -1.4946 H 0 0 3.3010 3.6215 1.5209 H 0 0 -1.7136 5.7550 -1.4104 H 0 0 -0.2522 6.1763 -0.5484 H 0 0 2.4064 -1.8622 1.6158 H 0 0 1.6592 -0.5987 -1.0834 H 0 0 3.2997 1.2312 1.9213 H 0 0 4.2758 -0.2202 0.4226 H 0 0 -0.3142 -1.2066 0.3805 H 0 0 -0.0487 -1.9874 1.9333 H 0 0 -0.5357 -5.4525 -2.0254 H 0 0 -5.0514 -3.5177 1.5073 H 0 0 -1.6165 0.7677 1.8679 H 0 0 -3.6299 0.7036 0.1015 H 0 0 4.0499 0.4088 -1.7724 H 0 0 2.4359 -2.7617 -0.9581 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 161 > 5.32032 > -10.04278 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7689 4.7870 2.3003 N 0 0 1.9138 4.0773 2.4366 C 0 0 -0.2035 4.3082 1.4717 C 0 0 2.2583 2.9134 1.8525 N 0 0 0.0581 3.0978 0.8112 C 0 0 1.2761 2.4774 1.0484 C 0 0 -0.6936 2.3626 -0.0722 N 0 0 0.0497 1.3175 -0.3662 C 0 0 1.2521 1.3374 0.2885 N 0 0 -1.3905 4.9954 1.3002 N 0 0 -3.1572 -0.6609 1.2167 P 0 0 -2.7760 -1.8049 2.2859 O 0 0 -1.3781 -2.4608 2.7466 P 0 0 -0.7221 -3.0473 1.3922 O 0 0 0.5545 -4.0156 1.1844 P 0 0 2.0544 -1.7692 -0.7760 C 0 0 3 0 0 0 1.7192 -0.9556 0.3652 O 0 0 2.3895 -0.7819 -1.8848 C 0 0 3 0 0 0 2.3104 0.3480 0.2012 C 0 0 3 0 0 0 3.0894 0.3157 -1.1115 C 0 0 3 0 0 0 0.8811 -2.6802 -1.1146 C 0 0 0.9325 -3.9016 -0.3827 O 0 0 1.7580 -3.2492 1.9446 O 0 0 0.3501 -5.4271 1.6553 O 0 0 -0.4396 -1.1923 3.0985 O 0 0 -1.5037 -3.4642 3.8563 O 0 0 -4.7719 -0.6135 1.2940 O 0 0 -2.6090 -0.8674 -0.1637 O 0 0 -2.7189 0.7132 1.9442 O 0 0 3.0887 1.5515 -1.7972 O 0 0 3.2290 -1.3556 -2.8705 O 0 0 2.6517 4.5049 3.1069 H 0 0 -0.2361 0.5227 -1.0402 H 0 0 -2.1099 4.6369 0.6869 H 0 0 -1.5421 5.8631 1.7960 H 0 0 2.9308 -2.3728 -0.5080 H 0 0 1.4959 -0.3993 -2.3893 H 0 0 2.9883 0.5118 1.0459 H 0 0 4.1338 0.0399 -0.9191 H 0 0 0.9189 -2.9655 -2.1708 H 0 0 -0.0806 -2.1915 -0.9323 H 0 0 1.8381 -3.3422 2.9177 H 0 0 -0.2700 -0.5203 2.4049 H 0 0 -5.2596 -0.0508 0.6555 H 0 0 -1.7736 0.9724 1.9492 H 0 0 3.5182 1.4078 -2.6577 H 0 0 4.0259 -1.6984 -2.4313 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 162 > 5.33194 > -10.03116 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5003 -4.3364 2.8768 N 0 0 2.9923 -4.2005 1.6291 C 0 0 3.3327 -3.3157 3.7669 C 0 0 2.3132 -3.1626 1.1045 N 0 0 2.6360 -2.1828 3.3174 C 0 0 2.1719 -2.1823 2.0103 C 0 0 2.3007 -1.0093 3.9480 N 0 0 1.6444 -0.3109 3.0459 C 0 0 1.5420 -0.9751 1.8527 N 0 0 3.8316 -3.4088 5.0527 N 0 0 4.3776 2.1221 1.0612 P 0 0 3.3795 2.6783 2.2022 O 0 0 3.2542 4.1358 2.8865 P 0 0 2.7337 5.0874 1.6989 O 0 0 1.3856 5.2681 0.8378 P 0 0 -0.0495 1.6205 0.4167 C 0 0 3 0 0 0 1.1891 0.8890 0.4675 O 0 0 -1.0876 0.7224 1.0692 C 0 0 3 0 0 0 0.8926 -0.5113 0.6387 C 0 0 3 0 0 0 -0.6281 -0.6444 0.6106 C 0 0 3 0 0 0 0.1151 2.9566 1.1252 C 0 0 0.9552 3.7921 0.3383 O 0 0 0.2826 5.7091 1.9359 O 0 0 1.5423 6.2564 -0.2838 O 0 0 1.9784 3.9983 3.8684 O 0 0 4.5031 4.6226 3.5622 O 0 0 4.0327 3.0228 -0.2363 O 0 0 4.3017 0.6435 0.8156 O 0 0 5.8444 2.6430 1.4948 O 0 0 -1.1152 -1.6879 1.4299 O 0 0 -2.3872 1.0295 0.6002 O 0 0 3.1549 -5.0420 0.9642 H 0 0 1.2285 0.6738 3.2058 H 0 0 4.3262 -4.2430 5.3381 H 0 0 3.7069 -2.6507 5.7100 H 0 0 -0.2817 1.7931 -0.6422 H 0 0 -1.0840 0.8012 2.1623 H 0 0 1.3457 -1.0500 -0.2008 H 0 0 -0.9697 -0.8335 -0.4149 H 0 0 0.5691 2.8200 2.1081 H 0 0 -0.8562 3.4485 1.2366 H 0 0 0.1639 5.1645 2.7429 H 0 0 2.0954 3.5617 4.7388 H 0 0 4.0838 3.9995 -0.1625 H 0 0 6.3350 2.1533 2.1887 H 0 0 -2.0863 -1.6478 1.4107 H 0 0 -2.9961 0.3687 0.9716 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 163 > 5.3689 > -9.9942 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1126 3.2270 -1.6149 N 0 0 1.1166 2.8341 -0.7863 C 0 0 3.1832 2.3990 -1.7912 C 0 0 1.0142 1.6962 -0.0736 N 0 0 3.1732 1.1825 -1.0908 C 0 0 2.0846 0.9123 -0.2771 C 0 0 4.0745 0.1474 -1.0438 N 0 0 3.5458 -0.7335 -0.2194 C 0 0 2.3361 -0.3228 0.2675 N 0 0 4.2243 2.7571 -2.6269 N 0 0 2.3436 -9.3915 -1.4429 P 0 0 2.7564 -7.9813 -0.7752 O 0 0 1.8976 -6.8384 -0.0281 P 0 0 0.7564 -6.4538 -1.1033 O 0 0 -0.7970 -6.0480 -0.9375 P 0 0 -0.2265 -2.6139 0.9211 C 0 0 3 0 0 0 0.2429 -1.3243 0.4890 O 0 0 0.6177 -2.9768 2.1404 C 0 0 3 0 0 0 1.4559 -1.0026 1.1955 C 0 0 3 0 0 0 1.9376 -2.3061 1.8213 C 0 0 3 0 0 0 -0.1406 -3.5784 -0.2616 C 0 0 -0.8271 -4.7771 0.0590 O 0 0 -1.1877 -5.4506 -2.3890 O 0 0 -1.6740 -7.1857 -0.4974 O 0 0 1.0899 -7.6476 1.1151 O 0 0 2.7051 -5.6780 0.4725 O 0 0 3.7643 -9.9882 -1.9309 O 0 0 1.2919 -9.2965 -2.5083 O 0 0 1.9615 -10.3176 -0.1749 O 0 0 2.6862 -2.0804 3.0012 O 0 0 0.7741 -4.3634 2.3515 O 0 0 0.2914 3.5308 -0.6849 H 0 0 4.0052 -1.6749 0.0475 H 0 0 4.1937 3.6430 -3.1128 H 0 0 5.0162 2.1424 -2.7559 H 0 0 -1.2765 -2.5181 1.2211 H 0 0 0.1891 -2.5423 3.0524 H 0 0 1.2116 -0.2711 1.9774 H 0 0 2.5286 -2.9338 1.1468 H 0 0 -0.6111 -3.1235 -1.1395 H 0 0 0.8989 -3.7930 -0.5292 H 0 0 -0.6323 -4.7450 -2.7830 H 0 0 1.5500 -7.8743 1.9513 H 0 0 3.7780 -10.8048 -2.4738 H 0 0 1.6037 -11.2173 -0.3329 H 0 0 3.4779 -1.5734 2.7533 H 0 0 -0.1144 -4.7470 2.4456 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 164 > 5.38581 > -9.97729 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4712 4.0277 -4.0357 N 0 0 1.4748 3.3426 -3.4382 C 0 0 -0.8116 3.5986 -3.8565 C 0 0 1.3990 2.2497 -2.6544 N 0 0 -1.0001 2.4626 -3.0537 C 0 0 0.1227 1.8632 -2.5022 C 0 0 -2.1374 1.7864 -2.6845 N 0 0 -1.7166 0.7967 -1.9257 C 0 0 -0.3550 0.8004 -1.7799 N 0 0 -1.8701 4.2637 -4.4466 N 0 0 0.2010 -6.3748 1.7639 P 0 0 -0.9133 -6.3330 0.5986 O 0 0 -2.4667 -6.7675 0.5636 P 0 0 -3.2153 -5.7371 1.5517 O 0 0 -3.3856 -4.1336 1.5714 P 0 0 -0.4560 -1.8657 0.2693 C 0 0 3 0 0 0 -0.2456 -0.4457 0.2087 O 0 0 -0.3316 -2.3736 -1.1609 C 0 0 3 0 0 0 0.4515 -0.1346 -1.0148 C 0 0 3 0 0 0 0.7528 -1.4667 -1.7000 C 0 0 3 0 0 0 -1.8031 -2.1600 0.9112 C 0 0 -1.9817 -3.5626 1.0133 O 0 0 -4.4325 -3.8436 0.3737 O 0 0 -3.8094 -3.5825 2.9026 O 0 0 -2.9377 -6.3188 -0.9162 O 0 0 -2.7088 -8.2163 0.8737 O 0 0 -0.4790 -5.5751 2.9923 O 0 0 1.5429 -5.8484 1.3447 O 0 0 0.2149 -7.9095 2.2680 O 0 0 0.7380 -1.4093 -3.1120 O 0 0 0.0701 -3.7301 -1.2117 O 0 0 2.4733 3.7272 -3.6157 H 0 0 -2.3531 0.0565 -1.4615 H 0 0 -2.8193 3.9423 -4.3121 H 0 0 -1.6932 5.0793 -5.0172 H 0 0 0.3365 -2.3041 0.8905 H 0 0 -1.2589 -2.2633 -1.7347 H 0 0 1.3798 0.3806 -0.7442 H 0 0 1.7362 -1.8416 -1.3890 H 0 0 -2.6191 -1.7234 0.3251 H 0 0 -1.8489 -1.7151 1.9112 H 0 0 -4.2418 -4.1823 -0.5259 H 0 0 -2.7328 -5.4110 -1.2250 H 0 0 -1.3566 -5.8657 3.3201 H 0 0 0.9190 -8.1987 2.8866 H 0 0 1.4270 -0.7800 -3.3857 H 0 0 -0.6059 -4.2528 -0.7477 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 165 > 5.39613 > -9.96697 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5327 -1.1802 1.8726 N 0 0 3.9249 0.0240 1.9869 C 0 0 3.7893 -2.2536 1.4776 C 0 0 2.6362 0.3412 1.7607 N 0 0 2.4291 -2.0272 1.2135 C 0 0 1.9392 -0.7379 1.3742 C 0 0 1.4305 -2.8781 0.8064 N 0 0 0.3549 -2.1258 0.7249 C 0 0 0.6092 -0.8198 1.0604 N 0 0 4.3633 -3.5047 1.3488 N 0 0 3.9497 8.5388 -1.5890 P 0 0 2.7452 7.8465 -0.7718 O 0 0 2.6860 7.1203 0.6670 P 0 0 1.1585 6.6203 0.8082 O 0 0 0.2268 5.7173 -0.1532 P 0 0 -0.1364 2.5254 1.3746 C 0 0 3 0 0 0 0.1566 1.4226 0.4977 O 0 0 -0.2281 1.9155 2.7608 C 0 0 3 0 0 0 -0.3953 0.2267 1.0856 C 0 0 3 0 0 0 -0.9360 0.6101 2.4653 C 0 0 3 0 0 0 0.9405 3.5930 1.2535 C 0 0 0.8303 4.2209 -0.0214 O 0 0 -1.1802 5.6481 0.6421 O 0 0 0.1125 6.2113 -1.5662 O 0 0 3.5211 5.7542 0.4440 O 0 0 3.1688 7.9618 1.8126 O 0 0 4.5179 9.6590 -0.5709 O 0 0 3.5644 9.0769 -2.9363 O 0 0 5.1284 7.4351 -1.6250 O 0 0 -0.6915 -0.3669 3.4580 O 0 0 -0.9826 2.7415 3.6276 O 0 0 4.5631 0.8417 2.3037 H 0 0 -0.6294 -2.4685 0.4356 H 0 0 5.3462 -3.6275 1.5501 H 0 0 3.8093 -4.2991 1.0582 H 0 0 -1.1029 2.9411 1.0621 H 0 0 0.7565 1.7454 3.2100 H 0 0 -1.2174 -0.1004 0.4378 H 0 0 -2.0206 0.7667 2.4109 H 0 0 1.9401 3.1510 1.3069 H 0 0 0.8488 4.3385 2.0496 H 0 0 -1.7975 6.4075 0.5780 H 0 0 3.2604 5.1528 -0.2857 H 0 0 4.8029 9.3835 0.3263 H 0 0 5.0741 6.7044 -2.2771 H 0 0 -1.0074 -0.0109 4.3057 H 0 0 -1.0865 2.2648 4.4685 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 166 > 5.41513 > -9.94797 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4940 3.2397 -6.1283 N 0 0 1.0936 2.0633 -5.8291 C 0 0 -0.1816 3.9001 -5.1433 C 0 0 1.1279 1.4113 -4.6512 N 0 0 -0.2061 3.3031 -3.8736 C 0 0 0.4552 2.0948 -3.7115 C 0 0 -0.7863 3.6974 -2.6925 N 0 0 -0.4839 2.7503 -1.8295 C 0 0 0.2692 1.7569 -2.3967 N 0 0 -0.8102 5.1040 -5.4003 N 0 0 -2.3990 -0.6975 4.1762 P 0 0 -0.8864 -0.5802 4.7266 O 0 0 0.0122 -1.6150 5.5802 P 0 0 0.4709 -2.7181 4.4924 O 0 0 1.3274 -2.6245 3.1262 P 0 0 0.4478 0.2117 0.5515 C 0 0 3 0 0 0 1.2332 0.9214 -0.4262 O 0 0 -0.7641 -0.3403 -0.1976 C 0 0 3 0 0 0 0.7874 0.5643 -1.7480 C 0 0 3 0 0 0 -0.2029 -0.5827 -1.5812 C 0 0 3 0 0 0 1.3423 -0.8325 1.2166 C 0 0 0.6982 -1.3394 2.3743 O 0 0 2.7781 -2.1099 3.6237 O 0 0 1.3547 -3.8848 2.3115 O 0 0 1.3658 -0.7816 5.8745 O 0 0 -0.6535 -2.1800 6.8003 O 0 0 -2.5033 0.5025 3.0976 O 0 0 -3.4711 -0.6917 5.2251 O 0 0 -2.3743 -2.0213 3.2488 O 0 0 -1.2193 -0.6183 -2.5628 O 0 0 -1.2882 -1.5231 0.3709 O 0 0 1.6159 1.5820 -6.6489 H 0 0 -0.7833 2.7383 -0.7909 H 0 0 -1.3071 5.5935 -4.6684 H 0 0 -0.7710 5.4997 -6.3297 H 0 0 0.1140 0.9274 1.3121 H 0 0 -1.5693 0.4027 -0.2298 H 0 0 1.6653 0.2402 -2.3176 H 0 0 0.3187 -1.5475 -1.6051 H 0 0 1.5808 -1.6508 0.5286 H 0 0 2.2920 -0.3756 1.5160 H 0 0 3.3933 -2.7545 4.0337 H 0 0 1.3637 -0.1120 6.5913 H 0 0 -2.6474 1.4172 3.4206 H 0 0 -2.4149 -2.9013 3.6802 H 0 0 -0.7874 -0.7389 -3.4255 H 0 0 -1.9829 -1.8511 -0.2252 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 167 > 5.4288 > -9.9343 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1692 -1.0323 4.9676 N 0 0 3.4787 -2.0133 4.3394 C 0 0 4.4658 0.1062 4.2764 C 0 0 3.0155 -2.0404 3.0749 N 0 0 4.0267 0.1790 2.9456 C 0 0 3.3268 -0.9035 2.4333 C 0 0 4.1612 1.1611 1.9939 N 0 0 3.5590 0.6860 0.9247 C 0 0 3.0299 -0.5583 1.1422 N 0 0 5.1712 1.1342 4.8732 N 0 0 0.2827 3.1814 -0.4452 P 0 0 -1.1110 2.9237 -1.2157 O 0 0 -1.7023 3.5497 -2.5797 P 0 0 -1.1920 2.5800 -3.7608 O 0 0 -1.0730 0.9824 -3.9409 P 0 0 1.7373 -0.9655 -2.0426 C 0 0 3 0 0 0 1.5379 -0.5259 -0.6839 O 0 0 2.3046 -2.3802 -1.9462 C 0 0 3 0 0 0 2.3029 -1.3741 0.1934 C 0 0 3 0 0 0 3.1478 -2.2962 -0.6885 C 0 0 3 0 0 0 0.4288 -0.8398 -2.8060 C 0 0 0.1255 0.5446 -2.9495 O 0 0 -2.3977 0.3952 -3.2230 O 0 0 -0.8932 0.5369 -5.3639 O 0 0 -3.2863 3.2397 -2.4838 O 0 0 -1.3829 5.0020 -2.7885 O 0 0 0.3211 2.0101 0.6683 O 0 0 0.4459 4.5639 0.1161 O 0 0 1.4352 2.7467 -1.4890 O 0 0 4.3960 -1.7065 -1.0356 O 0 0 1.2798 -3.3533 -1.7855 O 0 0 3.2722 -2.8951 4.9364 H 0 0 3.4800 1.1959 -0.0257 H 0 0 5.4746 1.0415 5.8331 H 0 0 5.3893 1.9765 4.3583 H 0 0 2.4864 -0.2857 -2.4683 H 0 0 2.8792 -2.6376 -2.8413 H 0 0 1.5656 -1.9575 0.7580 H 0 0 3.3329 -3.2655 -0.2150 H 0 0 -0.3978 -1.3076 -2.2621 H 0 0 0.5173 -1.2913 -3.7990 H 0 0 -2.5340 0.5685 -2.2675 H 0 0 -3.5916 2.3192 -2.3441 H 0 0 0.2348 1.0775 0.3769 H 0 0 1.6874 3.3691 -2.2038 H 0 0 4.9575 -1.7216 -0.2420 H 0 0 0.7229 -3.0971 -1.0314 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 168 > 5.44354 > -9.91956 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1929 -1.4052 0.4312 N 0 0 5.1372 -0.6560 0.8257 C 0 0 6.0984 -2.1046 -0.7359 C 0 0 3.9488 -0.4891 0.2155 N 0 0 4.8945 -1.9988 -1.4504 C 0 0 3.8907 -1.1986 -0.9230 C 0 0 4.4950 -2.5526 -2.6409 N 0 0 3.2788 -2.0925 -2.8401 C 0 0 2.8495 -1.2907 -1.8130 N 0 0 7.1533 -2.8760 -1.1867 N 0 0 -3.9040 1.4789 0.1335 P 0 0 -3.1308 0.4437 1.0964 O 0 0 -2.7761 0.5125 2.6692 P 0 0 -1.8153 -0.7663 2.8999 O 0 0 -2.0234 -2.3205 2.5133 P 0 0 -0.1497 -0.7556 -0.1655 C 0 0 3 0 0 0 1.2191 -0.3688 -0.3764 O 0 0 -0.7672 -0.8290 -1.5547 C 0 0 3 0 0 0 1.5773 -0.5840 -1.7558 C 0 0 3 0 0 0 0.3960 -1.3102 -2.3944 C 0 0 3 0 0 0 -0.1612 -2.0473 0.6519 C 0 0 -1.4864 -2.4303 0.9908 O 0 0 -0.8982 -3.0883 3.3858 O 0 0 -3.4183 -2.8378 2.7142 O 0 0 -1.7536 1.7595 2.7767 O 0 0 -3.9593 0.5806 3.5890 O 0 0 -4.0611 0.6981 -1.2718 O 0 0 -3.2426 2.8218 0.0138 O 0 0 -5.4126 1.5370 0.7080 O 0 0 0.2427 -0.9264 -3.7506 O 0 0 -1.8787 -1.6957 -1.6369 O 0 0 5.2677 -0.1186 1.7588 H 0 0 2.6704 -2.3090 -3.7073 H 0 0 8.0062 -2.9221 -0.6460 H 0 0 7.0816 -3.3908 -2.0538 H 0 0 -0.6396 0.0326 0.4133 H 0 0 -1.0863 0.1686 -1.8815 H 0 0 1.7553 0.3945 -2.2187 H 0 0 0.4910 -2.4018 -2.3525 H 0 0 0.4472 -1.9177 1.5543 H 0 0 0.2993 -2.8692 0.0933 H 0 0 -1.0764 -3.2679 4.3335 H 0 0 -2.1143 2.6713 2.7562 H 0 0 -4.4870 -0.1854 -1.2786 H 0 0 -5.9175 0.7014 0.8019 H 0 0 -0.5670 -1.3484 -4.0846 H 0 0 -2.1614 -1.7249 -2.5666 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 169 > 5.48856 > -9.87454 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.6757 -0.5884 -1.9193 N 0 0 -5.5986 -0.8921 -0.6019 C 0 0 -4.6040 0.0069 -2.5186 C 0 0 -4.5769 -0.6867 0.2514 N 0 0 -3.4833 0.2647 -1.7140 C 0 0 -3.5467 -0.0994 -0.3773 C 0 0 -2.2670 0.8360 -2.0000 N 0 0 -1.6041 0.8187 -0.8629 C 0 0 -2.3362 0.2650 0.1521 N 0 0 -4.6353 0.3355 -3.8608 N 0 0 4.4916 -1.6161 -0.9055 P 0 0 4.2874 -0.2483 -1.7363 O 0 0 2.9488 0.5043 -2.2311 P 0 0 2.9246 1.9037 -1.4295 O 0 0 2.8211 2.2581 0.1409 P 0 0 0.2189 0.3686 2.4001 C 0 0 3 0 0 0 -0.9374 1.0556 1.8860 O 0 0 0.1673 -1.0063 1.7542 C 0 0 3 0 0 0 -1.9326 0.0688 1.5350 C 0 0 3 0 0 0 -1.3183 -1.3064 1.7949 C 0 0 3 0 0 0 1.4777 1.1770 2.1146 C 0 0 1.7192 1.2266 0.7152 O 0 0 4.2216 1.7228 0.7459 O 0 0 2.5416 3.7059 0.4249 O 0 0 3.3157 0.9561 -3.7400 O 0 0 1.6911 -0.3076 -2.1205 O 0 0 6.0783 -1.6391 -0.5961 O 0 0 3.9815 -2.8518 -1.5879 O 0 0 3.8354 -1.3338 0.5428 O 0 0 -1.6925 -1.7411 3.1009 O 0 0 0.9540 -1.9494 2.4491 O 0 0 -6.4787 -1.3640 -0.1788 H 0 0 -0.5995 1.1926 -0.7263 H 0 0 -5.4625 0.1339 -4.4056 H 0 0 -3.8395 0.7755 -4.3029 H 0 0 0.1033 0.2937 3.4891 H 0 0 0.4997 -0.9672 0.7107 H 0 0 -2.8122 0.2618 2.1599 H 0 0 -1.6134 -2.0875 1.0876 H 0 0 2.3449 0.7186 2.5999 H 0 0 1.3582 2.2003 2.4854 H 0 0 4.4795 0.7893 0.5941 H 0 0 4.1237 1.4914 -3.8908 H 0 0 6.4832 -0.8705 -0.1409 H 0 0 2.8619 -1.3952 0.6421 H 0 0 -2.6551 -1.8801 3.0954 H 0 0 0.7736 -2.8224 2.0608 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 170 > 5.50846 > -9.85464 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0774 -0.6546 0.1566 N 0 0 5.4332 -1.3713 1.1079 C 0 0 5.3431 -0.0773 -0.8381 C 0 0 4.1141 -1.6151 1.2303 N 0 0 3.9529 -0.2704 -0.8014 C 0 0 3.4294 -1.0290 0.2360 C 0 0 2.9504 0.1624 -1.6357 N 0 0 1.8420 -0.3250 -1.1202 C 0 0 2.0773 -1.0470 0.0190 N 0 0 5.9551 0.6609 -1.8339 N 0 0 -1.2952 3.4345 -2.6815 P 0 0 -2.6776 3.6658 -1.8871 O 0 0 -3.1024 3.5546 -0.3354 P 0 0 -4.0100 2.2207 -0.2810 O 0 0 -3.7816 0.7210 -0.8294 P 0 0 -1.2548 -1.6210 0.9688 C 0 0 3 0 0 0 -0.0322 -0.8469 1.0425 O 0 0 -0.8293 -3.0828 0.8763 C 0 0 3 0 0 0 1.0888 -1.7258 0.8343 C 0 0 3 0 0 0 0.5219 -2.9853 0.1982 C 0 0 3 0 0 0 -2.0458 -1.1536 -0.2484 C 0 0 -2.5130 0.1682 0.0050 O 0 0 -5.0337 -0.0896 -0.2020 O 0 0 -3.6614 0.6123 -2.3220 O 0 0 -1.7456 3.1151 0.4265 O 0 0 -3.7685 4.7759 0.2281 O 0 0 -0.8216 1.9539 -2.2397 O 0 0 -1.3888 3.6248 -4.1676 O 0 0 -0.2245 4.4027 -1.9559 O 0 0 1.3227 -4.1252 0.4332 O 0 0 -0.6645 -3.5972 2.1981 O 0 0 6.0665 -1.8070 1.8730 H 0 0 0.8511 -0.1907 -1.5293 H 0 0 6.9600 0.7735 -1.8283 H 0 0 5.4077 1.0889 -2.5680 H 0 0 -1.8176 -1.4098 1.8853 H 0 0 -1.5336 -3.7336 0.3501 H 0 0 1.5415 -1.9291 1.8120 H 0 0 0.3859 -2.8674 -0.8836 H 0 0 -2.9031 -1.8116 -0.4232 H 0 0 -1.4276 -1.1215 -1.1503 H 0 0 -5.1783 -0.0558 0.7676 H 0 0 -1.0682 3.7979 0.6190 H 0 0 -0.7260 1.7520 -1.2848 H 0 0 -0.2040 5.3527 -2.1990 H 0 0 2.1988 -3.9523 0.0488 H 0 0 -1.5406 -3.5977 2.6203 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 171 > 5.51252 > -9.85058 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4574 -1.0720 4.7262 N 0 0 0.1498 -2.0862 4.0659 C 0 0 -0.5469 0.1455 4.1169 C 0 0 0.7050 -2.0793 2.8387 N 0 0 0.0037 0.2590 2.8311 C 0 0 0.5918 -0.8669 2.2746 C 0 0 0.0837 1.3217 1.9652 N 0 0 0.7057 0.8533 0.9041 C 0 0 1.0225 -0.4719 1.0347 N 0 0 -1.1560 1.2122 4.7505 N 0 0 -3.1477 1.3827 0.3860 P 0 0 -2.1143 2.3694 -0.3651 O 0 0 -1.6212 2.4962 -1.8957 P 0 0 -0.9594 1.0658 -2.2426 O 0 0 -0.8450 0.2575 -3.6342 P 0 0 2.2358 -1.4512 -2.1931 C 0 0 3 0 0 0 2.0759 -0.5445 -1.0820 O 0 0 1.7016 -2.8138 -1.7385 C 0 0 3 0 0 0 1.7292 -1.3066 0.0838 C 0 0 3 0 0 0 0.9633 -2.5135 -0.4457 C 0 0 3 0 0 0 1.5299 -0.8434 -3.4031 C 0 0 0.1199 -0.9954 -3.3097 O 0 0 -2.3026 -0.4309 -3.7727 O 0 0 -0.4432 1.0896 -4.8176 O 0 0 -2.9964 2.5052 -2.7460 O 0 0 -0.7253 3.6702 -2.1655 O 0 0 -4.5448 1.6229 -0.3920 O 0 0 -3.2324 1.5714 1.8719 O 0 0 -2.7085 -0.0962 -0.0929 O 0 0 -0.3814 -2.1530 -0.7392 O 0 0 2.7969 -3.6880 -1.4684 O 0 0 0.1938 -3.0303 4.5980 H 0 0 0.9449 1.4325 0.0228 H 0 0 -1.5430 1.0894 5.6762 H 0 0 -1.2242 2.1122 4.2949 H 0 0 3.3104 -1.4943 -2.4065 H 0 0 1.0817 -3.3002 -2.4973 H 0 0 2.6678 -1.6097 0.5646 H 0 0 0.9579 -3.3430 0.2681 H 0 0 1.8484 -1.3562 -4.3160 H 0 0 1.7847 0.2183 -3.4935 H 0 0 -2.6364 -0.9812 -3.0326 H 0 0 -3.6305 1.7660 -2.6294 H 0 0 -5.3622 1.2173 -0.0323 H 0 0 -1.9393 -0.5269 0.3365 H 0 0 -0.8133 -2.9325 -1.1283 H 0 0 3.3845 -3.2590 -0.8239 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 172 > 5.51678 > -9.84632 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3672 -4.4159 2.5559 N 0 0 1.4136 -4.1651 1.6279 C 0 0 3.1043 -3.3730 3.0364 C 0 0 1.0629 -2.9869 1.0777 N 0 0 2.8170 -2.0976 2.5252 C 0 0 1.8121 -1.9905 1.5747 C 0 0 3.3587 -0.8639 2.7949 N 0 0 2.6953 -0.0243 2.0289 C 0 0 1.7534 -0.6577 1.2638 N 0 0 4.0863 -3.5790 3.9873 N 0 0 5.6528 4.0713 2.3383 P 0 0 5.2052 4.1089 0.7905 O 0 0 5.3799 3.0564 -0.4183 P 0 0 4.8078 3.8163 -1.7154 O 0 0 3.4201 4.5400 -2.0982 P 0 0 0.7989 2.1998 -0.3291 C 0 0 3 0 0 0 1.5403 0.9692 -0.4265 O 0 0 0.0426 2.0921 0.9830 C 0 0 3 0 0 0 0.8344 -0.0450 0.3206 C 0 0 3 0 0 0 -0.3623 0.6307 0.9886 C 0 0 3 0 0 0 1.7538 3.3828 -0.3854 C 0 0 2.2433 3.5006 -1.7165 O 0 0 3.3034 5.7493 -1.0301 O 0 0 3.3760 4.9970 -3.5294 O 0 0 6.9759 3.0396 -0.6794 O 0 0 4.7860 1.7005 -0.1717 O 0 0 5.0466 2.6781 2.8901 O 0 0 5.2436 5.2738 3.1381 O 0 0 7.2450 3.8002 2.3129 O 0 0 -1.5147 0.4427 0.1689 O 0 0 -1.0540 2.9794 1.0385 O 0 0 0.8586 -5.0306 1.2824 H 0 0 2.8550 1.0439 1.9908 H 0 0 4.2606 -4.5132 4.3321 H 0 0 4.6311 -2.8044 4.3415 H 0 0 0.1124 2.2430 -1.1847 H 0 0 0.7093 2.3004 1.8281 H 0 0 0.5303 -0.8164 -0.3957 H 0 0 -0.6030 0.2595 1.9895 H 0 0 2.5933 3.2425 0.2993 H 0 0 1.2296 4.3091 -0.1311 H 0 0 3.3895 5.5553 -0.0726 H 0 0 7.4352 3.8878 -0.8575 H 0 0 5.2832 1.8439 2.4315 H 0 0 7.8513 4.5518 2.1412 H 0 0 -1.7172 -0.5086 0.1669 H 0 0 -1.5578 2.7702 1.8434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 173 > 5.51765 > -9.84545 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2397 3.4017 -0.7637 N 0 0 2.1180 2.8090 0.4476 C 0 0 1.8724 2.7014 -1.8757 C 0 0 1.6663 1.5739 0.7398 N 0 0 1.3870 1.3991 -1.6798 C 0 0 1.3141 0.9222 -0.3794 C 0 0 0.9469 0.4471 -2.5675 N 0 0 0.6134 -0.5866 -1.8242 C 0 0 0.8102 -0.3471 -0.4906 N 0 0 1.9792 3.2630 -3.1344 N 0 0 1.9772 -11.1315 0.3510 P 0 0 0.9468 -10.0822 -0.3101 O 0 0 1.0928 -8.5169 -0.6735 P 0 0 -0.3661 -8.0891 -1.2141 O 0 0 -0.9550 -6.6739 -1.7224 P 0 0 -0.1713 -3.4642 0.3802 C 0 0 3 0 0 0 -0.5755 -2.0882 0.2911 O 0 0 1.3384 -3.4524 0.1879 C 0 0 3 0 0 0 0.5577 -1.2552 0.6160 C 0 0 3 0 0 0 1.7318 -2.1835 0.9181 C 0 0 3 0 0 0 -0.9198 -4.2872 -0.6571 C 0 0 -0.5616 -5.6536 -0.5311 O 0 0 0.0474 -6.2603 -2.9230 O 0 0 -2.4092 -6.6903 -2.0924 O 0 0 1.1889 -7.8003 0.7725 O 0 0 2.2255 -8.1947 -1.6040 O 0 0 2.4431 -10.4504 1.7399 O 0 0 1.4202 -12.5171 0.5106 O 0 0 3.3005 -11.0610 -0.5729 O 0 0 1.7767 -2.4268 2.3234 O 0 0 1.9581 -4.6097 0.7071 O 0 0 2.4255 3.4114 1.2956 H 0 0 0.2283 -1.5243 -2.2007 H 0 0 2.3351 4.2039 -3.2337 H 0 0 1.7045 2.7416 -3.9560 H 0 0 -0.4225 -3.8390 1.3811 H 0 0 1.5882 -3.3643 -0.8763 H 0 0 0.2712 -0.6459 1.4806 H 0 0 2.7122 -1.8034 0.6150 H 0 0 -2.0009 -4.1870 -0.5115 H 0 0 -0.6981 -3.9304 -1.6693 H 0 0 -0.0588 -6.6918 -3.7974 H 0 0 0.4826 -7.9689 1.4319 H 0 0 2.8287 -9.5486 1.7200 H 0 0 3.7330 -10.1925 -0.7173 H 0 0 1.9919 -1.5835 2.7571 H 0 0 2.9196 -4.4776 0.6469 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 174 > 5.53024 > -9.83286 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0523 -1.8209 -3.8255 N 0 0 6.0522 -0.9841 -4.1907 C 0 0 6.8578 -2.6464 -2.7564 C 0 0 4.8350 -0.8323 -3.6343 N 0 0 5.6181 -2.5660 -2.1030 C 0 0 4.6874 -1.6585 -2.5869 C 0 0 5.1113 -3.2450 -1.0212 N 0 0 3.8978 -2.7636 -0.8514 C 0 0 3.5955 -1.7951 -1.7704 N 0 0 7.8473 -3.5206 -2.3475 N 0 0 -4.5088 2.3521 -0.6391 P 0 0 -3.5651 1.2571 0.0766 O 0 0 -3.8573 0.1341 1.1970 P 0 0 -2.3981 -0.4952 1.4855 O 0 0 -1.0057 0.1702 1.9620 P 0 0 0.4209 -1.3743 -0.6122 C 0 0 3 0 0 0 1.7720 -0.8818 -0.5845 O 0 0 0.4014 -2.4015 -1.7325 C 0 0 3 0 0 0 2.3506 -1.0555 -1.8964 C 0 0 3 0 0 0 1.3118 -1.7650 -2.7652 C 0 0 3 0 0 0 0.0476 -1.9596 0.7420 C 0 0 0.1066 -0.9894 1.7826 O 0 0 -0.6660 1.2341 0.7926 O 0 0 -1.0504 0.7776 3.3347 O 0 0 -4.1680 0.9899 2.5326 O 0 0 -4.9072 -0.8745 0.8352 O 0 0 -5.1792 3.1549 0.5929 O 0 0 -3.8170 3.2109 -1.6565 O 0 0 -5.7344 1.4740 -1.2233 O 0 0 0.6097 -0.8010 -3.5483 O 0 0 -0.8986 -2.6670 -2.2142 O 0 0 6.2612 -0.3511 -5.0463 H 0 0 3.2037 -3.0811 -0.0853 H 0 0 8.7257 -3.5497 -2.8468 H 0 0 7.7003 -4.1315 -1.5554 H 0 0 -0.2397 -0.5340 -0.8471 H 0 0 0.8445 -3.3453 -1.3926 H 0 0 2.5997 -0.0572 -2.2739 H 0 0 1.7310 -2.4960 -3.4630 H 0 0 0.7588 -2.7447 1.0202 H 0 0 -0.9485 -2.4118 0.7192 H 0 0 0.0456 1.8919 0.9432 H 0 0 -5.0540 1.3969 2.6388 H 0 0 -4.6508 3.8404 1.0543 H 0 0 -6.3954 1.9094 -1.8024 H 0 0 0.2963 -0.0919 -2.9622 H 0 0 -1.2729 -1.8319 -2.5424 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 175 > 5.53215 > -9.83095 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2324 -5.3276 -5.0520 N 0 0 1.0427 -4.9323 -3.7713 C 0 0 1.0963 -4.4056 -6.0479 C 0 0 0.7248 -3.7096 -3.3060 N 0 0 0.7655 -3.0954 -5.6663 C 0 0 0.6006 -2.8318 -4.3130 C 0 0 0.5596 -1.9590 -6.4101 N 0 0 0.2746 -1.0236 -5.5307 C 0 0 0.2892 -1.5006 -4.2443 N 0 0 1.2784 -4.7603 -7.3716 N 0 0 -2.3489 -0.2578 3.1941 P 0 0 -1.0211 0.2254 3.9700 O 0 0 0.4379 0.6682 3.4437 P 0 0 0.8938 -0.5004 2.4275 O 0 0 2.2214 -0.6451 1.5188 P 0 0 0.0378 -1.2693 -0.8161 C 0 0 3 0 0 0 0.8563 -1.0953 -1.9858 O 0 0 -1.3181 -1.6889 -1.3615 C 0 0 3 0 0 0 -0.0017 -0.6915 -3.0730 C 0 0 3 0 0 0 -1.4474 -0.8048 -2.5872 C 0 0 3 0 0 0 0.6594 -2.2996 0.1149 C 0 0 1.9563 -1.9231 0.5647 O 0 0 2.1420 0.6163 0.5090 O 0 0 3.5080 -0.7196 2.2895 O 0 0 0.1257 1.9196 2.4682 O 0 0 1.4253 0.9668 4.5343 O 0 0 -1.9999 -1.7670 2.7332 O 0 0 -2.7960 0.6405 2.0778 O 0 0 -3.4482 -0.4739 4.3581 O 0 0 -1.8934 0.5003 -2.2222 O 0 0 -2.3678 -1.5220 -0.4330 O 0 0 1.1635 -5.7058 -3.0205 H 0 0 0.0489 0.0084 -5.7632 H 0 0 1.1758 -4.0751 -8.1078 H 0 0 1.5152 -5.7148 -7.6052 H 0 0 -0.0347 -0.3021 -0.3065 H 0 0 -1.2986 -2.7394 -1.6724 H 0 0 0.2648 0.3426 -3.3233 H 0 0 -2.1450 -1.1963 -3.3340 H 0 0 0.7865 -3.2519 -0.4103 H 0 0 0.0221 -2.4873 0.9838 H 0 0 2.4416 1.4949 0.8257 H 0 0 -0.5075 1.7968 1.7291 H 0 0 -1.7124 -2.4157 3.4102 H 0 0 -3.9107 0.3093 4.7254 H 0 0 -2.8084 0.4139 -1.9046 H 0 0 -2.3277 -0.6134 -0.0896 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 176 > 5.54416 > -9.81894 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1857 0.6868 2.1830 N 0 0 2.0295 0.0238 2.4165 C 0 0 3.7450 0.6078 0.9417 C 0 0 1.3089 -0.7351 1.5699 N 0 0 3.0692 -0.1630 -0.0175 C 0 0 1.8854 -0.7819 0.3590 C 0 0 3.3703 -0.4513 -1.3250 N 0 0 2.4001 -1.2407 -1.7319 C 0 0 1.4526 -1.4450 -0.7610 N 0 0 4.9282 1.2625 0.6553 N 0 0 0.0469 3.0825 -0.5950 P 0 0 -1.1909 3.4861 0.3571 O 0 0 -1.8573 2.7696 1.6411 P 0 0 -2.4504 1.3874 1.0518 O 0 0 -3.0429 0.0906 1.8139 P 0 0 -2.0289 -2.2924 -0.5236 C 0 0 3 0 0 0 -0.7525 -1.8601 -0.0020 O 0 0 -1.7462 -2.9155 -1.8944 C 0 0 3 0 0 0 0.2941 -2.3101 -0.8796 C 0 0 3 0 0 0 -0.3662 -2.4054 -2.2531 C 0 0 3 0 0 0 -2.9479 -1.0744 -0.5928 C 0 0 -3.6140 -0.8731 0.6504 O 0 0 -1.7224 -0.6655 2.3561 O 0 0 -4.0397 0.4150 2.8893 O 0 0 -0.5815 2.3005 2.5155 O 0 0 -2.8478 3.6190 2.3818 O 0 0 -0.4393 1.7259 -1.3235 O 0 0 1.3671 2.9820 0.1111 O 0 0 0.0138 4.1784 -1.7818 O 0 0 -0.4883 -1.1346 -2.8822 O 0 0 -1.6766 -4.3340 -1.7571 O 0 0 1.6303 0.1189 3.4205 H 0 0 2.3351 -1.6881 -2.7143 H 0 0 5.3841 1.8081 1.3738 H 0 0 5.3407 1.2033 -0.2658 H 0 0 -2.4312 -3.0294 0.1810 H 0 0 -2.5079 -2.6840 -2.6451 H 0 0 0.6101 -3.3011 -0.5295 H 0 0 0.1841 -3.0707 -2.9255 H 0 0 -3.7414 -1.2392 -1.3282 H 0 0 -2.4119 -0.1658 -0.8730 H 0 0 -1.8252 -1.3955 3.0029 H 0 0 -0.7315 1.9268 3.4098 H 0 0 -1.2844 1.7366 -1.8211 H 0 0 0.7591 4.2093 -2.4187 H 0 0 -0.7394 -0.4797 -2.2107 H 0 0 -2.5608 -4.6440 -1.4963 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 177 > 5.54825 > -9.81485 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4753 1.2983 -0.4644 N 0 0 2.2169 1.1100 -0.9254 C 0 0 4.1477 0.2316 0.0540 C 0 0 1.4865 -0.0213 -0.9450 N 0 0 3.4791 -1.0025 0.0643 C 0 0 2.1852 -1.0472 -0.4365 C 0 0 3.8751 -2.2454 0.4944 N 0 0 2.8484 -3.0315 0.2558 C 0 0 1.7970 -2.3536 -0.3076 N 0 0 5.4334 0.3736 0.5408 N 0 0 -0.6514 3.6593 0.6162 P 0 0 -1.6145 3.3002 1.8611 O 0 0 -3.2014 3.0016 1.8915 P 0 0 -3.3105 1.5018 1.3003 O 0 0 -2.8226 0.0781 1.8870 P 0 0 -1.5916 -2.0239 -0.9395 C 0 0 3 0 0 0 -0.5187 -2.2108 0.0002 O 0 0 -0.9198 -1.9802 -2.3002 C 0 0 3 0 0 0 0.5265 -2.9540 -0.6555 C 0 0 3 0 0 0 0.1577 -3.0365 -2.1397 C 0 0 3 0 0 0 -2.3613 -0.7606 -0.5860 C 0 0 -2.9971 -0.9703 0.6703 O 0 0 -1.2242 0.2456 2.0701 O 0 0 -3.5331 -0.3345 3.1450 O 0 0 -3.5199 2.8150 3.4651 O 0 0 -4.0550 4.0164 1.1900 O 0 0 -0.9223 5.2262 0.3329 O 0 0 -0.8327 2.7713 -0.5798 O 0 0 0.8293 3.6382 1.2622 O 0 0 1.2438 -2.8488 -3.0269 O 0 0 -1.8143 -2.3262 -3.3419 O 0 0 1.7361 1.9902 -1.3367 H 0 0 2.8075 -4.0908 0.4706 H 0 0 5.9284 -0.4175 0.9291 H 0 0 5.8805 1.2801 0.5147 H 0 0 -2.2591 -2.8915 -0.8528 H 0 0 -0.4866 -1.0005 -2.5271 H 0 0 0.5158 -3.9622 -0.2235 H 0 0 -0.2581 -4.0280 -2.3570 H 0 0 -3.1413 -0.5550 -1.3252 H 0 0 -1.6951 0.1050 -0.5358 H 0 0 -0.6751 0.5518 1.3179 H 0 0 -3.5948 3.6121 4.0312 H 0 0 -0.5228 5.6410 -0.4610 H 0 0 1.0105 4.1921 2.0507 H 0 0 1.5268 -1.9203 -2.9768 H 0 0 -2.5244 -1.6624 -3.3521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 178 > 5.5536 > -9.8095 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.7156 -1.9968 -3.2572 N 0 0 -3.7086 -1.1852 -3.6582 C 0 0 -4.8605 -2.2510 -1.9243 C 0 0 -2.7812 -0.5599 -2.9079 N 0 0 -3.9421 -1.6438 -1.0533 C 0 0 -2.9592 -0.8368 -1.6067 C 0 0 -3.8151 -1.6889 0.3142 N 0 0 -2.7788 -0.9250 0.5878 C 0 0 -2.2226 -0.3876 -0.5422 N 0 0 -5.8727 -3.0737 -1.4661 N 0 0 2.6267 0.0740 -2.8599 P 0 0 2.2544 -1.0339 -1.7496 O 0 0 3.0017 -1.4736 -0.3885 P 0 0 3.0772 -0.1026 0.4607 O 0 0 3.1346 0.1968 2.0455 P 0 0 0.2585 1.1680 1.1752 C 0 0 3 0 0 0 -0.0965 0.0533 0.3412 O 0 0 -0.9354 2.1059 1.1244 C 0 0 3 0 0 0 -1.0748 0.4962 -0.6199 C 0 0 3 0 0 0 -1.3493 1.9711 -0.3261 C 0 0 3 0 0 0 0.5919 0.6895 2.5826 C 0 0 1.6784 -0.2322 2.6000 O 0 0 4.1073 -0.9643 2.6140 O 0 0 3.5692 1.5891 2.4029 O 0 0 1.8768 -2.3432 0.3811 O 0 0 4.3178 -2.1696 -0.5721 O 0 0 1.4491 -0.0786 -3.9572 O 0 0 4.0118 -0.0377 -3.4270 O 0 0 2.2992 1.4924 -2.1593 O 0 0 -2.6948 2.3464 -0.5431 O 0 0 -0.5551 3.4296 1.4473 O 0 0 -3.6412 -1.0173 -4.7276 H 0 0 -2.3936 -0.7292 1.5789 H 0 0 -6.5123 -3.4947 -2.1261 H 0 0 -5.9743 -3.2629 -0.4781 H 0 0 1.1374 1.6472 0.7279 H 0 0 -1.7411 1.7964 1.8001 H 0 0 -0.6344 0.3765 -1.6154 H 0 0 -0.7172 2.6039 -0.9621 H 0 0 -0.2647 0.1629 3.0156 H 0 0 0.8369 1.5319 3.2375 H 0 0 3.8883 -1.9008 2.4220 H 0 0 1.7168 -3.2679 0.0969 H 0 0 0.5152 -0.0119 -3.6648 H 0 0 2.9442 1.8657 -1.5212 H 0 0 -2.7927 3.2697 -0.2547 H 0 0 -1.3299 3.9997 1.3062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 179 > 5.59738 > -9.76572 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4581 3.5149 1.8008 N 0 0 2.9002 2.2820 1.8218 C 0 0 2.9499 4.4478 0.9454 C 0 0 1.8710 1.8117 1.0924 N 0 0 1.8698 4.0566 0.1388 C 0 0 1.3990 2.7568 0.2656 C 0 0 1.1460 4.7447 -0.8043 N 0 0 0.2532 3.8841 -1.2426 C 0 0 0.3654 2.6629 -0.6271 N 0 0 3.4857 5.7204 0.8860 N 0 0 -1.3679 -3.0229 -3.4792 P 0 0 -1.8616 -4.3010 -2.6273 O 0 0 -1.8192 -4.6242 -1.0452 P 0 0 -0.2626 -4.4335 -0.6669 O 0 0 0.5026 -4.1890 0.7319 P 0 0 -0.2786 -0.6715 -0.1613 C 0 0 3 0 0 0 0.3277 0.3377 -0.9822 O 0 0 -1.0581 0.0827 0.9038 C 0 0 3 0 0 0 -0.4878 1.5244 -0.9101 C 0 0 3 0 0 0 -1.6022 1.2454 0.1006 C 0 0 3 0 0 0 0.7843 -1.6104 0.3855 C 0 0 0.1737 -2.6563 1.1287 O 0 0 -0.3578 -5.0468 1.7992 O 0 0 1.9651 -4.5297 0.7080 O 0 0 -2.5483 -3.3450 -0.3804 O 0 0 -2.4102 -5.9495 -0.6637 O 0 0 -2.4215 -1.8603 -3.0885 O 0 0 0.0702 -2.6417 -3.2803 O 0 0 -1.7582 -3.3739 -5.0072 O 0 0 -1.9186 2.3578 0.9144 O 0 0 -2.1107 -0.6916 1.4471 O 0 0 3.3430 1.5800 2.5201 H 0 0 -0.4950 4.0862 -1.9970 H 0 0 4.2641 5.9629 1.4835 H 0 0 3.1076 6.4115 0.2522 H 0 0 -0.9689 -1.2482 -0.7873 H 0 0 -0.4258 0.4355 1.7256 H 0 0 -0.9157 1.6827 -1.9072 H 0 0 -2.5172 0.9485 -0.4274 H 0 0 1.3824 -2.0168 -0.4385 H 0 0 1.4800 -1.0787 1.0427 H 0 0 -1.3199 -4.8754 1.8814 H 0 0 -2.7297 -3.3482 0.5833 H 0 0 -3.3801 -2.0302 -3.2075 H 0 0 -1.1748 -3.9727 -5.5201 H 0 0 -2.5608 2.0587 1.5805 H 0 0 -1.7107 -1.4716 1.8680 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 180 > 5.60134 > -9.76176 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6513 -2.4931 2.9560 N 0 0 4.3153 -2.4786 2.7394 C 0 0 6.4891 -2.3690 1.8865 C 0 0 3.6534 -2.3548 1.5739 N 0 0 5.8955 -2.2333 0.6215 C 0 0 4.5090 -2.2346 0.5479 C 0 0 6.4464 -2.0933 -0.6289 N 0 0 5.4195 -2.0147 -1.4468 C 0 0 4.2211 -2.0929 -0.7830 N 0 0 7.8611 -2.3790 2.0564 N 0 0 -4.2942 2.9302 3.3512 P 0 0 -3.4999 1.6814 2.7062 O 0 0 -3.9171 0.6599 1.5274 P 0 0 -2.6813 -0.3782 1.4871 O 0 0 -2.4278 -1.6969 0.5888 P 0 0 0.8112 -1.9354 -0.4479 C 0 0 3 0 0 0 2.0386 -1.2162 -0.6498 O 0 0 1.1804 -3.4076 -0.5340 C 0 0 3 0 0 0 2.9242 -2.0447 -1.4313 C 0 0 3 0 0 0 2.2153 -3.3849 -1.6402 C 0 0 3 0 0 0 0.1768 -1.5222 0.8724 C 0 0 -1.0096 -2.2597 1.1245 O 0 0 -3.4920 -2.7590 1.1848 O 0 0 -2.5294 -1.4776 -0.8921 O 0 0 -5.1135 -0.2069 2.1830 O 0 0 -4.2437 1.2999 0.2105 O 0 0 -3.2167 3.5827 4.3629 O 0 0 -5.6221 2.5928 3.9615 O 0 0 -4.3590 3.9985 2.1395 O 0 0 3.0665 -4.5136 -1.6156 O 0 0 0.0614 -4.2011 -0.8827 O 0 0 3.6964 -2.5804 3.6243 H 0 0 5.4811 -1.9042 -2.5211 H 0 0 8.2489 -2.4775 2.9847 H 0 0 8.4808 -2.2865 1.2629 H 0 0 0.1284 -1.6766 -1.2671 H 0 0 1.5987 -3.7878 0.4041 H 0 0 3.0672 -1.5421 -2.3954 H 0 0 1.7128 -3.3854 -2.6156 H 0 0 -0.0353 -0.4469 0.8746 H 0 0 0.8677 -1.6972 1.7036 H 0 0 -3.5989 -3.6233 0.7335 H 0 0 -6.0087 0.1898 2.2416 H 0 0 -3.0726 3.1632 5.2377 H 0 0 -4.8861 4.8172 2.2578 H 0 0 3.4119 -4.6203 -0.7134 H 0 0 0.3837 -5.1057 -1.0352 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 181 > 5.62206 > -9.74104 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4809 3.3390 1.2557 N 0 0 3.9018 2.1216 1.1354 C 0 0 3.8014 4.4331 0.8069 C 0 0 2.6996 1.8085 0.6155 N 0 0 2.5337 4.2135 0.2449 C 0 0 2.0631 2.9085 0.1855 C 0 0 1.6148 5.0849 -0.2869 N 0 0 0.6059 4.3291 -0.6611 C 0 0 0.8278 3.0007 -0.3978 N 0 0 4.3497 5.6981 0.9081 N 0 0 -5.3920 -2.9288 -1.3062 P 0 0 -3.7956 -2.8722 -1.0793 O 0 0 -2.6505 -3.9893 -1.2951 P 0 0 -1.3251 -3.2635 -0.7294 O 0 0 0.1941 -3.7807 -0.5566 P 0 0 0.1708 -0.3680 -0.5680 C 0 0 3 0 0 0 0.5926 0.8202 -1.2571 O 0 0 -0.2652 0.0980 0.8125 C 0 0 3 0 0 0 -0.1188 1.9421 -0.6952 C 0 0 3 0 0 0 -0.9388 1.4149 0.4845 C 0 0 3 0 0 0 1.2970 -1.3917 -0.5591 C 0 0 0.9429 -2.5509 0.1797 O 0 0 0.0702 -4.8859 0.6180 O 0 0 0.8379 -4.2797 -1.8170 O 0 0 -2.9846 -5.0959 -0.1652 O 0 0 -2.5293 -4.5230 -2.6917 O 0 0 -5.5485 -3.0929 -2.9062 O 0 0 -6.0971 -3.9759 -0.4944 O 0 0 -5.8915 -1.4178 -1.0287 O 0 0 -0.9639 2.2927 1.5931 O 0 0 -1.1568 -0.8090 1.4347 O 0 0 4.4858 1.2872 1.5085 H 0 0 -0.3059 4.6840 -1.1222 H 0 0 3.8441 6.5077 0.5748 H 0 0 5.2656 5.8146 1.3198 H 0 0 -0.6858 -0.7836 -1.1125 H 0 0 0.5840 0.2519 1.4867 H 0 0 -0.7884 2.3208 -1.4767 H 0 0 -1.9765 1.2479 0.1700 H 0 0 2.1974 -0.9652 -0.1042 H 0 0 1.5765 -1.6632 -1.5834 H 0 0 0.8585 -5.4228 0.8463 H 0 0 -3.7215 -5.7244 -0.3211 H 0 0 -5.1108 -2.4417 -3.4946 H 0 0 -6.8547 -1.2356 -0.9959 H 0 0 -1.4193 1.8332 2.3191 H 0 0 -1.9009 -0.9696 0.8297 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 182 > 5.70665 > -9.65645 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0612 0.2407 3.5216 N 0 0 -1.5087 0.8609 2.4531 C 0 0 -1.5509 -0.9615 3.9168 C 0 0 -0.4846 0.4521 1.6814 N 0 0 -0.4770 -1.4764 3.1737 C 0 0 -0.0155 -0.7348 2.0973 C 0 0 0.2534 -2.6294 3.3089 N 0 0 1.1419 -2.5899 2.3380 C 0 0 1.0096 -1.4747 1.5553 N 0 0 -2.0785 -1.6313 5.0050 N 0 0 -1.5937 4.7739 -1.3804 P 0 0 -0.3965 3.8621 -1.9615 O 0 0 0.3333 2.5485 -1.3731 P 0 0 -0.7938 1.3938 -1.4202 O 0 0 -1.5721 0.7077 -2.6562 P 0 0 1.1636 -1.3403 -1.8408 C 0 0 3 0 0 0 0.9091 -0.6337 -0.6162 O 0 0 1.8957 -2.6101 -1.4240 C 0 0 3 0 0 0 1.8176 -1.0759 0.4125 C 0 0 3 0 0 0 2.7124 -2.1351 -0.2396 C 0 0 3 0 0 0 -0.1538 -1.5654 -2.5704 C 0 0 -0.5565 -0.3903 -3.2669 O 0 0 -2.7540 -0.1315 -1.9396 O 0 0 -2.0725 1.7000 -3.6679 O 0 0 1.3640 2.1353 -2.5482 O 0 0 0.9751 2.7433 -0.0303 O 0 0 -2.7877 3.7226 -1.0908 O 0 0 -1.9920 5.9230 -2.2604 O 0 0 -1.1124 5.2057 0.1001 O 0 0 3.8934 -1.4998 -0.7315 O 0 0 0.9974 -3.6353 -1.0189 O 0 0 -1.9511 1.8138 2.1832 H 0 0 1.8917 -3.3494 2.1712 H 0 0 -2.8525 -1.2260 5.5136 H 0 0 -1.6990 -2.5216 5.2970 H 0 0 1.8254 -0.6990 -2.4356 H 0 0 2.5065 -3.0001 -2.2441 H 0 0 2.3964 -0.2058 0.7448 H 0 0 3.0295 -2.9458 0.4184 H 0 0 -0.9432 -1.8864 -1.8864 H 0 0 -0.0298 -2.3419 -3.3319 H 0 0 -2.5439 -0.7183 -1.1829 H 0 0 1.0195 2.0016 -3.4568 H 0 0 -2.6099 2.9512 -0.5116 H 0 0 -0.4788 5.9483 0.1948 H 0 0 4.3879 -1.1707 0.0385 H 0 0 0.3713 -3.2631 -0.3759 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 183 > 5.74669 > -9.61641 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8856 -4.1273 5.7921 N 0 0 1.0760 -2.7913 5.9041 C 0 0 0.2740 -4.6104 4.6720 C 0 0 0.7372 -1.8168 5.0384 N 0 0 -0.1197 -3.6737 3.7039 C 0 0 0.1379 -2.3340 3.9545 C 0 0 -0.7415 -3.8258 2.4882 N 0 0 -0.8568 -2.6060 2.0072 C 0 0 -0.3448 -1.6657 2.8605 N 0 0 0.0596 -5.9663 4.5106 N 0 0 1.4027 4.3540 -5.3081 P 0 0 -0.1920 4.2880 -5.0785 O 0 0 -1.0910 3.5624 -3.9520 P 0 0 -0.6032 2.0247 -3.9608 O 0 0 -1.0262 0.7543 -3.0600 P 0 0 -1.0393 1.0898 0.8572 C 0 0 3 0 0 0 -1.4494 0.1881 1.9075 O 0 0 0.4090 1.4655 1.1605 C 0 0 3 0 0 0 -0.2893 -0.2297 2.6518 C 0 0 3 0 0 0 0.9256 0.2196 1.8524 C 0 0 3 0 0 0 -1.2169 0.3796 -0.4810 C 0 0 -0.8953 1.2733 -1.5352 O 0 0 -2.6221 0.6390 -3.2972 O 0 0 -0.2619 -0.5002 -3.3709 O 0 0 -0.5046 4.1440 -2.5618 O 0 0 -2.5700 3.7507 -4.1265 O 0 0 1.8020 2.8401 -5.7116 O 0 0 2.1883 4.9111 -4.1568 O 0 0 1.5846 5.1653 -6.6932 O 0 0 2.0476 0.4893 2.6684 O 0 0 0.4275 2.5840 2.0481 O 0 0 1.5675 -2.4641 6.8140 H 0 0 -1.2986 -2.3527 1.0535 H 0 0 0.3584 -6.6091 5.2313 H 0 0 -0.3923 -6.3216 3.6789 H 0 0 -1.6889 1.9721 0.8945 H 0 0 0.9975 1.7435 0.2821 H 0 0 -0.3360 0.2463 3.6385 H 0 0 1.2111 -0.5291 1.1034 H 0 0 -2.2540 0.0440 -0.5917 H 0 0 -0.5812 -0.5093 -0.5506 H 0 0 -3.1838 1.4251 -3.1283 H 0 0 0.4560 4.0617 -2.3814 H 0 0 1.3403 2.4132 -6.4643 H 0 0 1.5204 6.1439 -6.6811 H 0 0 2.2748 -0.3327 3.1354 H 0 0 -0.1412 2.3851 2.8107 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 184 > 5.74707 > -9.61603 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8681 -4.9101 1.0714 N 0 0 -2.5391 -3.9735 0.3600 C 0 0 -0.7295 -4.5434 1.7281 C 0 0 -2.2404 -2.6714 0.1895 N 0 0 -0.3300 -3.2026 1.6151 C 0 0 -1.1142 -2.3549 0.8472 C 0 0 0.7406 -2.5217 2.1430 N 0 0 0.6107 -1.2866 1.7063 C 0 0 -0.4918 -1.1362 0.9091 N 0 0 -0.0113 -5.4634 2.4686 N 0 0 0.8477 6.1678 6.2471 P 0 0 1.6673 5.6293 4.9664 O 0 0 2.1128 4.1390 4.5391 P 0 0 2.9672 4.3359 3.1849 O 0 0 2.5703 4.9142 1.7312 P 0 0 0.0410 2.1868 0.4652 C 0 0 3 0 0 0 0.2005 0.8770 -0.1019 O 0 0 -0.9012 1.9996 1.6456 C 0 0 3 0 0 0 -0.9476 0.0773 0.2518 C 0 0 3 0 0 0 -1.8542 0.9385 1.1297 C 0 0 3 0 0 0 1.4008 2.7541 0.8438 C 0 0 1.2509 4.0937 1.2865 O 0 0 1.9946 6.3907 2.0551 O 0 0 3.6914 4.9042 0.7322 O 0 0 3.2358 3.7510 5.6356 O 0 0 0.9849 3.1549 4.4348 O 0 0 0.6613 7.7435 5.9409 O 0 0 1.4871 5.8560 7.5687 O 0 0 -0.6406 5.5675 6.0624 O 0 0 -2.8819 1.5150 0.3257 O 0 0 -1.5482 3.1903 2.0401 O 0 0 -3.4372 -4.3208 -0.1394 H 0 0 1.2830 -0.4715 1.9361 H 0 0 -0.3323 -6.4204 2.5242 H 0 0 0.8329 -5.1896 2.9529 H 0 0 -0.4155 2.8403 -0.2893 H 0 0 -0.3535 1.6006 2.5070 H 0 0 -1.4342 -0.2208 -0.6840 H 0 0 -2.3510 0.3921 1.9370 H 0 0 2.0690 2.7322 -0.0241 H 0 0 1.8729 2.1549 1.6302 H 0 0 1.2660 6.4843 2.7048 H 0 0 4.0014 4.3509 5.7621 H 0 0 0.2507 8.0157 5.0927 H 0 0 -1.2913 5.6820 6.7874 H 0 0 -2.4707 1.9492 -0.4403 H 0 0 -2.0690 3.5131 1.2852 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 185 > 5.77362 > -9.58948 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6872 -2.2075 -2.9037 N 0 0 -0.1488 -1.9568 -1.6884 C 0 0 -1.8751 -1.6213 -3.2236 C 0 0 -0.6216 -1.1706 -0.7019 N 0 0 -2.4653 -0.7974 -2.2527 C 0 0 -1.7972 -0.6238 -1.0471 C 0 0 -3.6402 -0.0882 -2.2633 N 0 0 -3.6932 0.4975 -1.0879 C 0 0 -2.6025 0.2007 -0.3075 N 0 0 -2.4647 -1.8425 -4.4540 N 0 0 0.9726 2.1803 -2.8219 P 0 0 1.5209 0.9248 -1.9666 O 0 0 3.0270 0.4905 -1.5782 P 0 0 3.5473 1.6608 -0.6001 O 0 0 3.0569 2.1753 0.8475 P 0 0 -0.6094 1.6716 2.1425 C 0 0 3 0 0 0 -1.4177 1.7744 0.9598 O 0 0 -0.5237 0.1791 2.4037 C 0 0 3 0 0 0 -2.4049 0.7205 1.0281 C 0 0 3 0 0 0 -1.9631 -0.2333 2.1481 C 0 0 3 0 0 0 0.7166 2.3948 1.9708 C 0 0 1.4748 1.8367 0.9070 O 0 0 3.7106 1.1056 1.8695 O 0 0 3.4178 3.6039 1.1388 O 0 0 2.8198 -0.7743 -0.5940 O 0 0 3.9167 0.2199 -2.7563 O 0 0 -0.6289 2.0937 -2.6258 O 0 0 1.4259 2.2227 -4.2510 O 0 0 1.3815 3.4645 -1.9297 O 0 0 -2.0931 -1.6030 1.8302 O 0 0 -0.1271 -0.0824 3.7361 O 0 0 0.7914 -2.4573 -1.4841 H 0 0 -4.4901 1.1447 -0.7468 H 0 0 -2.0082 -2.4439 -5.1259 H 0 0 -3.3463 -1.4069 -4.6891 H 0 0 -1.1498 2.1696 2.9597 H 0 0 0.1680 -0.3292 1.7247 H 0 0 -3.3480 1.1935 1.3309 H 0 0 -2.5710 -0.0519 3.0439 H 0 0 1.2978 2.3433 2.8979 H 0 0 0.5378 3.4466 1.7252 H 0 0 3.5417 0.1499 1.7300 H 0 0 2.2150 -0.6841 0.1727 H 0 0 -1.2034 2.7049 -3.1339 H 0 0 2.3103 3.7792 -1.9490 H 0 0 -1.7163 -2.1126 2.5674 H 0 0 -0.1882 -1.0423 3.8774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 186 > 5.79467 > -9.56843 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.5030 -2.2756 -1.7121 N 0 0 5.4998 -2.0092 -2.5817 C 0 0 6.1975 -2.4579 -0.3946 C 0 0 4.1808 -1.8914 -2.3355 N 0 0 4.8459 -2.3558 -0.0317 C 0 0 3.9256 -2.0796 -1.0316 C 0 0 4.2153 -2.4780 1.1833 N 0 0 2.9394 -2.2778 0.9291 C 0 0 2.7120 -2.0369 -0.3991 N 0 0 7.1874 -2.7299 0.5309 N 0 0 -3.4931 4.7053 0.5804 P 0 0 -4.1147 3.8822 1.8239 O 0 0 -5.1552 2.6491 1.8879 P 0 0 -4.2957 1.3869 1.3682 O 0 0 -2.9793 0.6530 1.9442 P 0 0 -0.8057 -1.4962 -0.4555 C 0 0 3 0 0 0 0.3681 -2.3053 -0.2549 O 0 0 -0.3939 -0.2958 -1.3177 C 0 0 3 0 0 0 1.4420 -1.7623 -1.0378 C 0 0 3 0 0 0 1.1208 -0.2855 -1.2415 C 0 0 3 0 0 0 -1.3544 -1.1165 0.9144 C 0 0 -2.5330 -0.3435 0.7532 O 0 0 -1.8505 1.8112 1.9209 O 0 0 -3.1671 -0.0051 3.2805 O 0 0 -5.3095 2.3801 3.4747 O 0 0 -6.4485 2.8814 1.1635 O 0 0 -4.7975 5.2612 -0.1950 O 0 0 -2.4931 5.7525 0.9727 O 0 0 -2.9294 3.5539 -0.4037 O 0 0 1.5331 0.5107 -0.1363 O 0 0 -0.7996 -0.5189 -2.6675 O 0 0 5.8006 -1.8728 -3.6149 H 0 0 2.1481 -2.2917 1.6661 H 0 0 8.1497 -2.7953 0.2283 H 0 0 6.9595 -2.8656 1.5066 H 0 0 -1.5506 -2.1064 -0.9806 H 0 0 -0.8498 0.6434 -0.9910 H 0 0 1.4317 -2.3003 -1.9938 H 0 0 1.6031 0.1116 -2.1399 H 0 0 -0.6132 -0.5656 1.5017 H 0 0 -1.6012 -2.0181 1.4858 H 0 0 -1.6745 2.2829 1.0792 H 0 0 -5.9773 1.7308 3.7818 H 0 0 -4.6753 5.8907 -0.9370 H 0 0 -2.4056 3.8172 -1.1901 H 0 0 1.2294 0.0876 0.6830 H 0 0 -0.4361 -1.3707 -2.9628 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 187 > 5.80966 > -9.55344 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1650 2.6390 -3.4968 N 0 0 -2.2146 1.3307 -3.1510 C 0 0 -1.1238 3.3959 -3.0456 C 0 0 -1.3531 0.6261 -2.3922 N 0 0 -0.1663 2.7532 -2.2451 C 0 0 -0.3453 1.4041 -1.9690 C 0 0 0.9777 3.2228 -1.6471 N 0 0 1.4850 2.1839 -1.0204 C 0 0 0.7200 1.0570 -1.1830 N 0 0 -1.0275 4.7367 -3.3695 N 0 0 -1.9269 -5.4692 -4.3770 P 0 0 -2.4064 -6.5872 -3.3168 O 0 0 -1.8278 -7.0113 -1.8719 P 0 0 -2.8197 -6.3066 -0.8135 O 0 0 -3.1788 -4.7723 -0.4728 P 0 0 -0.2458 -2.1612 -0.3749 C 0 0 3 0 0 0 -0.1550 -0.7786 -0.0030 O 0 0 0.4204 -2.2492 -1.7381 C 0 0 3 0 0 0 1.0361 -0.2348 -0.6079 C 0 0 3 0 0 0 1.5869 -1.2982 -1.5628 C 0 0 3 0 0 0 -1.6970 -2.6165 -0.3585 C 0 0 -1.7559 -4.0142 -0.5984 O 0 0 -4.0005 -4.2774 -1.7742 O 0 0 -3.8960 -4.5719 0.8305 O 0 0 -2.2442 -8.5704 -1.7568 O 0 0 -0.3685 -6.7406 -1.6533 O 0 0 -0.5092 -6.0340 -4.9097 O 0 0 -1.8794 -4.0679 -3.8432 O 0 0 -2.9104 -5.6685 -5.6431 O 0 0 2.0253 -0.7936 -2.8095 O 0 0 0.8570 -3.5660 -2.0181 O 0 0 -3.0630 0.7770 -3.5380 H 0 0 2.3968 2.1870 -0.4385 H 0 0 -0.2543 5.2945 -3.0332 H 0 0 -1.7383 5.1640 -3.9478 H 0 0 0.3190 -2.7541 0.3573 H 0 0 -0.2426 -1.9219 -2.5464 H 0 0 1.7528 -0.0612 0.2039 H 0 0 2.4323 -1.8226 -1.1002 H 0 0 -2.1463 -2.3931 0.6156 H 0 0 -2.2853 -2.0878 -1.1163 H 0 0 -4.9406 -4.5413 -1.8671 H 0 0 -1.7033 -9.2416 -2.2250 H 0 0 -0.4695 -6.9417 -5.2789 H 0 0 -2.8680 -5.0244 -6.3818 H 0 0 2.7494 -0.1687 -2.6338 H 0 0 1.3576 -3.5353 -2.8511 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 188 > 5.85019 > -9.51291 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.7963 -1.4985 -0.7379 N 0 0 -6.0108 -2.1304 0.1663 C 0 0 -6.3386 -0.3487 -1.3133 C 0 0 -4.7877 -1.7814 0.6094 N 0 0 -5.0700 0.1025 -0.9188 C 0 0 -4.3791 -0.6465 0.0215 C 0 0 -4.3308 1.1958 -1.3007 N 0 0 -3.2128 1.1121 -0.6106 C 0 0 -3.1953 0.0171 0.2100 N 0 0 -7.1015 0.3306 -2.2443 N 0 0 5.7134 -1.3317 -1.9193 P 0 0 6.0896 0.2064 -1.6045 O 0 0 5.1547 1.4835 -1.2871 P 0 0 4.5055 1.1574 0.1523 O 0 0 3.2974 1.8567 0.9598 P 0 0 0.0344 0.4707 1.0499 C 0 0 3 0 0 0 -1.3186 0.7315 1.4576 O 0 0 -0.0650 -0.5934 -0.0333 C 0 0 3 0 0 0 -2.1317 -0.4086 1.1059 C 0 0 3 0 0 0 -1.2046 -1.4487 0.4814 C 0 0 3 0 0 0 0.6950 1.7641 0.5940 C 0 0 1.9899 1.4964 0.0847 O 0 0 3.1639 0.9330 2.2804 O 0 0 3.4969 3.3183 1.2368 O 0 0 6.2146 2.6608 -0.9668 O 0 0 4.1631 1.8137 -2.3644 O 0 0 4.7653 -1.7679 -0.6837 O 0 0 6.8925 -2.2356 -2.1334 O 0 0 4.6891 -1.2672 -3.1671 O 0 0 -0.7339 -2.3217 1.5068 O 0 0 1.1401 -1.3115 -0.1962 O 0 0 -6.4241 -3.0395 0.5897 H 0 0 -2.3926 1.8138 -0.6722 H 0 0 -8.0106 -0.0277 -2.5030 H 0 0 -6.7589 1.1814 -2.6698 H 0 0 0.5838 0.0754 1.9133 H 0 0 -0.3408 -0.1386 -0.9926 H 0 0 -2.6078 -0.7637 2.0270 H 0 0 -1.6578 -2.0669 -0.2995 H 0 0 0.7405 2.4842 1.4190 H 0 0 0.1073 2.2401 -0.1983 H 0 0 3.0585 -0.0360 2.1704 H 0 0 6.8921 2.5123 -0.2734 H 0 0 3.9615 -1.2388 -0.4929 H 0 0 5.0505 -1.1510 -4.0715 H 0 0 -1.5012 -2.8182 1.8395 H 0 0 0.9638 -2.0398 -0.8159 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 189 > 5.88615 > -9.47695 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.6121 0.4414 3.5051 N 0 0 -5.4709 0.1379 4.1677 C 0 0 -6.5206 1.0425 2.2834 C 0 0 -4.1956 0.3478 3.7884 N 0 0 -5.2310 1.3061 1.7952 C 0 0 -4.1508 0.9380 2.5837 C 0 0 -4.7988 1.8905 0.6288 N 0 0 -3.4847 1.8804 0.7064 C 0 0 -3.0424 1.3085 1.8690 N 0 0 -7.6577 1.3732 1.5702 N 0 0 -0.0986 -2.5942 -4.0853 P 0 0 0.6394 -1.5780 -3.0741 O 0 0 0.3649 -1.2284 -1.5230 P 0 0 1.3882 -0.0249 -1.1906 O 0 0 1.5214 1.4643 -1.8011 P 0 0 0.3781 1.6815 1.2606 C 0 0 3 0 0 0 -0.8363 0.9070 1.1387 O 0 0 0.3900 2.2281 2.6854 C 0 0 3 0 0 0 -1.6647 1.1354 2.2929 C 0 0 3 0 0 0 -1.0880 2.3512 3.0008 C 0 0 3 0 0 0 0.3579 2.7889 0.2088 C 0 0 0.3042 2.2849 -1.1221 O 0 0 2.8604 2.0467 -1.1060 O 0 0 1.5315 1.5174 -3.3016 O 0 0 -1.0858 -0.5151 -1.5425 O 0 0 0.4662 -2.4024 -0.5933 O 0 0 -1.5443 -1.9140 -4.3334 O 0 0 -0.1607 -4.0195 -3.6187 O 0 0 0.6550 -2.3880 -5.4995 O 0 0 -1.3605 2.3329 4.3874 O 0 0 1.0143 1.2777 3.5489 O 0 0 -5.6029 -0.3379 5.1336 H 0 0 -2.8136 2.2714 -0.0459 H 0 0 -8.5684 1.1667 1.9573 H 0 0 -7.5864 1.8152 0.6636 H 0 0 1.2158 1.0000 1.0898 H 0 0 0.9349 3.1697 2.7971 H 0 0 -1.6261 0.2337 2.9160 H 0 0 -1.4896 3.2800 2.5777 H 0 0 1.2334 3.4388 0.3069 H 0 0 -0.5303 3.4173 0.3297 H 0 0 3.7332 1.7884 -1.4713 H 0 0 -1.2272 0.2589 -2.1280 H 0 0 -1.5827 -0.9890 -4.6572 H 0 0 1.5168 -2.8329 -5.6456 H 0 0 -0.8608 3.0620 4.7923 H 0 0 0.5958 0.4114 3.4120 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 190 > 5.92821 > -9.43489 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2189 4.0253 2.5312 N 0 0 -0.0054 2.7495 2.1398 C 0 0 1.2497 4.7126 1.9605 C 0 0 0.6645 2.0197 1.2287 N 0 0 2.0143 4.0371 0.9961 C 0 0 1.6686 2.7278 0.6908 C 0 0 3.0963 4.4388 0.2511 N 0 0 3.4010 3.3989 -0.4945 C 0 0 2.5659 2.3344 -0.2654 N 0 0 1.5165 6.0191 2.3244 N 0 0 -3.0864 -5.5369 -2.5547 P 0 0 -3.8552 -4.7061 -1.4068 O 0 0 -3.4011 -3.5371 -0.3917 P 0 0 -2.0899 -4.1441 0.3288 O 0 0 -0.9350 -3.4639 1.2283 P 0 0 1.5015 -0.9097 -0.4783 C 0 0 3 0 0 0 2.5003 -0.0018 0.0110 O 0 0 0.6217 -0.0935 -1.4131 C 0 0 3 0 0 0 2.6598 1.0590 -0.9518 C 0 0 3 0 0 0 1.6420 0.8146 -2.0669 C 0 0 3 0 0 0 0.7578 -1.5406 0.6897 C 0 0 -0.2309 -2.4321 0.2014 O 0 0 -1.7572 -2.5058 2.2391 O 0 0 -0.0010 -4.4325 1.8927 O 0 0 -2.8091 -2.3904 -1.3649 O 0 0 -4.4706 -3.0675 0.5502 O 0 0 -2.4466 -4.4017 -3.5116 O 0 0 -3.9411 -6.5326 -3.2841 O 0 0 -1.7966 -6.1819 -1.8264 O 0 0 1.0610 2.0022 -2.5689 O 0 0 -0.0239 -0.9211 -2.3636 O 0 0 -0.8359 2.2494 2.6263 H 0 0 4.2070 3.3584 -1.2148 H 0 0 2.2790 6.5281 1.8982 H 0 0 0.9421 6.4704 3.0231 H 0 0 2.0064 -1.7053 -1.0429 H 0 0 -0.1418 0.4794 -0.8762 H 0 0 3.6788 0.9833 -1.3498 H 0 0 2.1262 0.2997 -2.9061 H 0 0 1.4624 -2.0807 1.3321 H 0 0 0.2783 -0.7760 1.3095 H 0 0 -2.2117 -2.9104 3.0085 H 0 0 -3.4356 -1.8033 -1.8390 H 0 0 -1.8597 -3.7234 -3.1144 H 0 0 -1.9097 -7.0042 -1.3038 H 0 0 0.3751 1.7461 -3.2085 H 0 0 -0.5013 -0.3408 -2.9805 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 191 > 5.95251 > -9.41059 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9067 -2.2833 2.7244 N 0 0 -2.4060 -2.0613 1.4869 C 0 0 -2.1222 -2.0098 3.8059 C 0 0 -1.1933 -1.5894 1.1422 N 0 0 -0.8348 -1.5100 3.5535 C 0 0 -0.4528 -1.3309 2.2307 C 0 0 0.1787 -1.1420 4.4045 N 0 0 1.1561 -0.7451 3.6191 C 0 0 0.8223 -0.8367 2.2914 N 0 0 -2.5885 -2.2201 5.0902 N 0 0 0.8832 4.2141 -2.0135 P 0 0 -0.6840 4.4845 -2.2807 O 0 0 -1.9737 3.5333 -2.4638 P 0 0 -1.5292 2.4880 -3.6110 O 0 0 -1.2668 0.8964 -3.6116 P 0 0 1.3369 -0.5969 -1.0966 C 0 0 3 0 0 0 0.9342 0.0727 0.1126 O 0 0 1.8118 -1.9639 -0.6372 C 0 0 3 0 0 0 1.7103 -0.4642 1.2032 C 0 0 3 0 0 0 2.5335 -1.6288 0.6534 C 0 0 3 0 0 0 0.1711 -0.6597 -2.0707 C 0 0 -0.1615 0.6681 -2.4563 O 0 0 -2.6293 0.2884 -2.9858 O 0 0 -0.8992 0.3349 -4.9549 O 0 0 -1.9980 2.6533 -1.1074 O 0 0 -3.2549 4.2592 -2.7534 O 0 0 0.8940 3.2080 -0.7487 O 0 0 1.7106 5.4520 -1.8270 O 0 0 1.3393 3.2724 -3.2445 O 0 0 3.8516 -1.1646 0.3639 O 0 0 2.6303 -2.6109 -1.5883 O 0 0 -3.0725 -2.2951 0.6638 H 0 0 2.1207 -0.3839 3.9498 H 0 0 -3.5231 -2.5796 5.2289 H 0 0 -2.0062 -2.0121 5.8902 H 0 0 2.1515 -0.0119 -1.5430 H 0 0 0.9562 -2.6136 -0.4185 H 0 0 2.3444 0.3500 1.5730 H 0 0 2.6246 -2.4882 1.3246 H 0 0 -0.7102 -1.1099 -1.6035 H 0 0 0.4397 -1.2348 -2.9620 H 0 0 -2.9375 0.6148 -2.1136 H 0 0 -2.3551 3.0576 -0.2883 H 0 0 1.7512 2.9835 -0.3287 H 0 0 1.5162 3.6864 -4.1158 H 0 0 4.2690 -0.9305 1.2106 H 0 0 3.4093 -2.0497 -1.7434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 192 > 5.95385 > -9.40925 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3762 0.1708 3.4671 N 0 0 -1.4804 -0.2615 2.1890 C 0 0 -0.2064 -0.0408 4.1345 C 0 0 -0.5605 -0.8918 1.4338 N 0 0 0.8152 -0.7073 3.4398 C 0 0 0.5694 -1.0911 2.1283 C 0 0 2.0800 -1.0791 3.8246 N 0 0 2.5909 -1.6837 2.7744 C 0 0 1.7144 -1.7195 1.7199 N 0 0 -0.0499 0.3824 5.4409 N 0 0 -3.2647 4.5105 -2.1442 P 0 0 -3.3556 2.9970 -1.5993 O 0 0 -2.2575 1.9223 -1.1115 P 0 0 -0.9840 2.1622 -2.0688 O 0 0 0.4887 1.5056 -2.0859 P 0 0 1.6523 -1.9139 -1.7999 C 0 0 3 0 0 0 2.0275 -1.2878 -0.5620 O 0 0 0.5451 -2.8866 -1.4064 C 0 0 3 0 0 0 2.0018 -2.3226 0.4348 C 0 0 3 0 0 0 1.0066 -3.3882 -0.0439 C 0 0 3 0 0 0 1.3432 -0.8590 -2.8528 C 0 0 0.2405 -0.0387 -2.4928 O 0 0 1.1529 2.1605 -3.4083 O 0 0 1.2767 1.7155 -0.8256 O 0 0 -1.7720 2.4911 0.3213 O 0 0 -2.7545 0.5063 -1.0789 O 0 0 -2.2245 5.2453 -1.1487 O 0 0 -4.5851 5.2132 -2.2743 O 0 0 -2.4375 4.4088 -3.5289 O 0 0 1.6938 -4.6256 -0.2126 O 0 0 -0.7132 -2.2421 -1.2705 O 0 0 -2.4356 -0.0742 1.7113 H 0 0 3.5828 -2.1120 2.7203 H 0 0 -0.8111 0.8559 5.9079 H 0 0 0.8183 0.2235 5.9340 H 0 0 2.5264 -2.4860 -2.1403 H 0 0 0.4333 -3.6831 -2.1484 H 0 0 3.0163 -2.7376 0.4930 H 0 0 0.1770 -3.5620 0.6488 H 0 0 1.0986 -1.3409 -3.8045 H 0 0 2.2263 -0.2305 -3.0119 H 0 0 0.6792 2.0816 -4.2636 H 0 0 -1.4329 3.4084 0.3858 H 0 0 -1.3089 4.9008 -1.0812 H 0 0 -2.9090 4.1300 -4.3424 H 0 0 2.0147 -4.9010 0.6633 H 0 0 -0.5964 -1.4723 -0.6879 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 193 > 5.9772 > -9.3859 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6231 -3.8282 0.1339 N 0 0 -2.6398 -3.2204 0.8380 C 0 0 -4.2650 -3.1195 -0.8391 C 0 0 -2.1741 -1.9630 0.7190 N 0 0 -3.8535 -1.7926 -1.0417 C 0 0 -2.8285 -1.2994 -0.2460 C 0 0 -4.2892 -0.8319 -1.9220 N 0 0 -3.5443 0.2226 -1.6709 C 0 0 -2.6394 -0.0106 -0.6667 N 0 0 -5.2743 -3.6957 -1.5878 N 0 0 5.2169 1.7679 -2.3636 P 0 0 4.0304 0.6819 -2.2510 O 0 0 2.5307 0.7756 -1.6646 P 0 0 2.7088 1.2770 -0.1414 O 0 0 3.1271 0.4934 1.2073 P 0 0 -0.0408 0.7630 1.4508 C 0 0 3 0 0 0 -0.4491 0.3105 0.1499 O 0 0 -1.3412 1.0823 2.1666 C 0 0 3 0 0 0 -1.6854 0.9722 -0.1844 C 0 0 3 0 0 0 -2.1515 1.7300 1.0595 C 0 0 3 0 0 0 0.7900 -0.3066 2.1459 C 0 0 1.9739 -0.6189 1.4179 O 0 0 4.4075 -0.3846 0.7520 O 0 0 3.3846 1.3829 2.3892 O 0 0 1.9056 2.0642 -2.4145 O 0 0 1.7261 -0.4813 -1.8268 O 0 0 5.6129 2.0811 -0.8279 O 0 0 4.8864 2.9881 -3.1728 O 0 0 6.4866 0.9308 -2.9084 O 0 0 -1.7818 3.1020 0.9264 O 0 0 -1.1397 1.9215 3.2834 O 0 0 -2.1638 -3.8289 1.5994 H 0 0 -3.6123 1.1750 -2.1794 H 0 0 -5.5386 -4.6563 -1.4167 H 0 0 -5.7449 -3.1678 -2.3104 H 0 0 0.5600 1.6701 1.3174 H 0 0 -1.8343 0.1612 2.4990 H 0 0 -1.4697 1.6476 -1.0209 H 0 0 -3.2292 1.6941 1.2461 H 0 0 0.2229 -1.2395 2.2257 H 0 0 1.0695 0.0061 3.1571 H 0 0 4.3214 -0.9858 -0.0180 H 0 0 2.3843 2.9190 -2.3672 H 0 0 5.8566 1.3351 -0.2394 H 0 0 6.5458 0.7310 -3.8668 H 0 0 -2.2990 3.4727 0.1909 H 0 0 -2.0162 2.1842 3.6121 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 194 > 5.98983 > -9.37327 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3618 1.1462 6.2322 N 0 0 -2.1998 0.8386 5.6121 C 0 0 -4.4784 1.3310 5.4719 C 0 0 -1.9646 0.6835 4.2965 N 0 0 -4.3407 1.1810 4.0830 C 0 0 -3.0856 0.8629 3.5818 C 0 0 -5.2544 1.2979 3.0650 N 0 0 -4.5718 1.0588 1.9672 C 0 0 -3.2515 0.7815 2.2250 N 0 0 -5.6883 1.6522 6.0579 N 0 0 -1.0421 4.3936 3.3802 P 0 0 0.1788 3.3879 3.6959 O 0 0 1.1339 3.2546 4.9897 P 0 0 2.1818 2.0859 4.6266 O 0 0 2.9641 1.6537 3.2851 P 0 0 -0.0207 -0.0983 1.4518 C 0 0 3 0 0 0 -0.9746 0.9734 1.6253 O 0 0 -0.8395 -1.3834 1.4985 C 0 0 3 0 0 0 -2.2686 0.5129 1.1907 C 0 0 3 0 0 0 -2.0939 -0.9470 0.7687 C 0 0 3 0 0 0 1.0686 0.0296 2.5038 C 0 0 1.8128 1.2149 2.2378 O 0 0 3.5004 3.0485 2.6677 O 0 0 4.0372 0.6242 3.4947 O 0 0 2.0277 4.6011 4.9516 O 0 0 0.4046 3.0472 6.2853 O 0 0 -0.3426 5.8506 3.3308 O 0 0 -2.2008 4.3029 4.3297 O 0 0 -1.4208 4.1164 1.8350 O 0 0 -3.2020 -1.7826 1.0199 O 0 0 -1.1569 -1.7614 2.8308 O 0 0 -1.3444 0.6984 6.2637 H 0 0 -4.9742 1.0700 0.9632 H 0 0 -5.7456 1.7535 7.0620 H 0 0 -6.5144 1.7909 5.4921 H 0 0 0.4079 0.0404 0.4507 H 0 0 -0.3434 -2.2303 1.0148 H 0 0 -2.5549 1.1233 0.3255 H 0 0 -1.8877 -0.9741 -0.3095 H 0 0 1.7492 -0.8263 2.4633 H 0 0 0.6465 0.1115 3.5096 H 0 0 2.8488 3.7371 2.4175 H 0 0 2.5403 4.8178 4.1450 H 0 0 0.4133 5.9923 2.7222 H 0 0 -1.9873 3.3468 1.6162 H 0 0 -3.9547 -1.4311 0.5147 H 0 0 -0.3407 -2.0864 3.2471 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 195 > 6.03021 > -9.33289 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1692 -2.5604 1.6576 N 0 0 -3.8401 -2.3061 1.6843 C 0 0 -5.9631 -1.8052 0.8454 C 0 0 -3.1467 -1.3771 0.9994 N 0 0 -5.3349 -0.8054 0.0859 C 0 0 -3.9604 -0.6559 0.2136 C 0 0 -5.8407 0.1066 -0.8081 N 0 0 -4.7986 0.7981 -1.2149 C 0 0 -3.6336 0.3753 -0.6257 N 0 0 -7.3266 -2.0253 0.7836 N 0 0 6.8107 1.2681 -1.8827 P 0 0 5.4038 0.7254 -1.3110 O 0 0 4.2474 -0.1611 -2.0037 P 0 0 3.0825 -0.2544 -0.8916 O 0 0 3.0553 -0.9649 0.5578 P 0 0 -0.2350 0.2120 -0.1873 C 0 0 3 0 0 0 -1.3607 -0.0909 -1.0258 O 0 0 -0.7836 1.0758 0.9374 C 0 0 3 0 0 0 -2.3315 0.9645 -0.8763 C 0 0 3 0 0 0 -1.8019 1.9178 0.1967 C 0 0 3 0 0 0 0.4279 -1.0766 0.2789 C 0 0 1.5451 -0.7838 1.1039 O 0 0 3.1779 -2.5417 0.2188 O 0 0 4.1102 -0.4659 1.5037 O 0 0 3.6222 0.8314 -3.1160 O 0 0 4.7081 -1.4849 -2.5404 O 0 0 7.4979 1.9649 -0.5956 O 0 0 6.7052 2.1635 -3.0827 O 0 0 7.7067 -0.0566 -2.1100 O 0 0 -2.8103 2.4172 1.0536 O 0 0 0.2336 1.8734 1.5149 O 0 0 -3.2568 -2.9362 2.3470 H 0 0 -4.8259 1.6121 -1.9267 H 0 0 -7.7414 -2.7549 1.3470 H 0 0 -7.9132 -1.4637 0.1813 H 0 0 0.4881 0.7885 -0.7793 H 0 0 -1.2535 0.4830 1.7296 H 0 0 -2.3940 1.4831 -1.8405 H 0 0 -1.3123 2.7775 -0.2778 H 0 0 0.7227 -1.6826 -0.5845 H 0 0 -0.2732 -1.6876 0.8569 H 0 0 2.5536 -2.9497 -0.4176 H 0 0 3.2972 1.7130 -2.8347 H 0 0 7.6041 1.4396 0.2259 H 0 0 7.5494 -0.6033 -2.9090 H 0 0 -2.3740 2.9455 1.7434 H 0 0 -0.1895 2.4650 2.1601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 196 > 6.05644 > -9.30666 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.2848 -0.9203 -0.6468 N 0 0 5.6269 -0.8457 0.5342 C 0 0 5.5625 -1.1109 -1.7887 C 0 0 4.3036 -0.9335 0.7677 N 0 0 4.1694 -1.2154 -1.6540 C 0 0 3.6313 -1.1173 -0.3793 C 0 0 3.1758 -1.4067 -2.5833 N 0 0 2.0572 -1.4234 -1.8899 C 0 0 2.2780 -1.2500 -0.5496 N 0 0 6.1892 -1.1953 -3.0178 N 0 0 -3.2317 3.2743 3.5728 P 0 0 -3.6293 2.7094 2.1162 O 0 0 -3.2151 3.1676 0.6247 P 0 0 -4.0849 2.1907 -0.3231 O 0 0 -3.9978 0.5978 -0.5758 P 0 0 -1.0267 -1.2912 0.1394 C 0 0 3 0 0 0 0.1467 -0.4621 0.0362 O 0 0 -0.5173 -2.7226 0.1656 C 0 0 3 0 0 0 1.2838 -1.2128 0.5079 C 0 0 3 0 0 0 0.7557 -2.5697 0.9710 C 0 0 3 0 0 0 -1.9624 -1.0055 -1.0251 C 0 0 -2.4395 0.3303 -0.9061 O 0 0 -4.2049 -0.0312 0.9001 O 0 0 -4.9602 0.0854 -1.6080 O 0 0 -3.9490 4.5976 0.4547 O 0 0 -1.7397 3.1779 0.3532 O 0 0 -3.6703 4.8297 3.5262 O 0 0 -3.8180 2.5088 4.7233 O 0 0 -1.6177 3.3412 3.5726 O 0 0 1.6641 -3.6311 0.7575 O 0 0 -1.4373 -3.6043 0.7815 O 0 0 6.2511 -0.6952 1.4083 H 0 0 1.0693 -1.5568 -2.3080 H 0 0 5.6521 -1.3387 -3.8623 H 0 0 7.1956 -1.1160 -3.0726 H 0 0 -1.5237 -1.0272 1.0814 H 0 0 -0.3009 -3.1076 -0.8370 H 0 0 1.7184 -0.6593 1.3476 H 0 0 0.5266 -2.5349 2.0434 H 0 0 -2.8021 -1.7080 -1.0395 H 0 0 -1.4339 -1.0734 -1.9809 H 0 0 -3.6246 0.2730 1.6300 H 0 0 -3.7778 5.1254 -0.3541 H 0 0 -3.3200 5.3997 2.8089 H 0 0 -1.1088 2.5183 3.7334 H 0 0 1.2053 -4.4578 0.9846 H 0 0 -1.6325 -3.2685 1.6728 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 197 > 6.12089 > -9.24221 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1920 -1.2363 -3.4489 N 0 0 -3.3420 -0.0362 -2.8404 C 0 0 -2.5836 -2.2468 -2.7630 C 0 0 -2.9620 0.3336 -1.6024 N 0 0 -2.1508 -1.9642 -1.4585 C 0 0 -2.3661 -0.6868 -0.9652 C 0 0 -1.5210 -2.7413 -0.5188 N 0 0 -1.3535 -1.9535 0.5228 C 0 0 -1.8297 -0.6907 0.2987 N 0 0 -2.4070 -3.4897 -3.3412 N 0 0 1.4103 0.5913 -2.4546 P 0 0 2.5564 1.4596 -1.7309 O 0 0 3.9842 1.1157 -1.0713 P 0 0 3.6762 0.0296 0.0784 O 0 0 3.1387 0.1429 1.5936 P 0 0 -0.2498 2.1623 1.6313 C 0 0 3 0 0 0 -0.9638 1.4558 0.5935 O 0 0 -0.7831 1.6307 2.9577 C 0 0 3 0 0 0 -1.8082 0.4522 1.1910 C 0 0 3 0 0 0 -1.2625 0.2392 2.5979 C 0 0 3 0 0 0 1.2491 1.9597 1.4142 C 0 0 1.5890 0.5837 1.4913 O 0 0 3.0358 -1.4076 2.0467 O 0 0 3.9919 0.9821 2.5004 O 0 0 4.7435 0.2431 -2.2007 O 0 0 4.7591 2.3108 -0.5970 O 0 0 2.0522 0.2025 -3.8862 O 0 0 0.0807 1.2798 -2.5576 O 0 0 1.3761 -0.8158 -1.6634 O 0 0 -2.2449 -0.2336 3.4979 O 0 0 -1.8918 2.4466 3.3399 O 0 0 -3.8331 0.7294 -3.4313 H 0 0 -0.8899 -2.2584 1.4502 H 0 0 -2.7302 -3.6521 -4.2850 H 0 0 -1.9553 -4.2366 -2.8312 H 0 0 -0.4787 3.2276 1.5116 H 0 0 -0.0558 1.6545 3.7742 H 0 0 -2.8356 0.8374 1.2260 H 0 0 -0.4111 -0.4476 2.6191 H 0 0 1.8123 2.5176 2.1690 H 0 0 1.5324 2.3262 0.4251 H 0 0 2.5050 -2.0250 1.4998 H 0 0 4.3457 -0.6037 -2.4934 H 0 0 2.9123 -0.2657 -3.9190 H 0 0 0.9294 -0.8566 -0.7917 H 0 0 -2.5708 -1.0838 3.1571 H 0 0 -2.2967 2.0333 4.1216 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 198 > 6.13055 > -9.23255 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6232 -0.5026 -3.6538 N 0 0 -2.3313 0.6463 -3.0002 C 0 0 -2.8198 -1.6390 -2.9247 C 0 0 -2.1961 0.8504 -1.6760 N 0 0 -2.7010 -1.5332 -1.5303 C 0 0 -2.3914 -0.2915 -0.9975 C 0 0 -2.8355 -2.4642 -0.5306 N 0 0 -2.6106 -1.8041 0.5863 C 0 0 -2.3170 -0.4873 0.3599 N 0 0 -3.1195 -2.8364 -3.5465 N 0 0 1.7251 -0.4609 -2.1463 P 0 0 3.1621 -0.5671 -1.4225 O 0 0 4.4133 0.4470 -1.3364 P 0 0 4.0074 1.5394 -0.2252 O 0 0 3.3545 1.4951 1.2473 P 0 0 0.0287 1.3543 2.1782 C 0 0 3 0 0 0 -0.7478 1.1247 0.9809 O 0 0 -0.9404 1.1757 3.3372 C 0 0 3 0 0 0 -2.0210 0.5472 1.3331 C 0 0 3 0 0 0 -1.8921 0.1278 2.7946 C 0 0 3 0 0 0 1.1789 0.3506 2.1969 C 0 0 2.0280 0.5896 1.0804 O 0 0 4.3510 0.5583 2.1085 O 0 0 3.1164 2.8496 1.8510 O 0 0 5.5646 -0.4401 -0.6303 O 0 0 4.8250 1.0297 -2.6577 O 0 0 1.1860 1.0127 -1.7581 O 0 0 0.7743 -1.5719 -1.8086 O 0 0 2.0588 -0.3293 -3.7215 O 0 0 -3.1299 0.1360 3.4767 O 0 0 -1.6243 2.4125 3.5360 O 0 0 -2.1862 1.5182 -3.6288 H 0 0 -2.6506 -2.2414 1.5740 H 0 0 -3.1923 -2.8716 -4.5541 H 0 0 -3.2609 -3.6779 -3.0043 H 0 0 0.4137 2.3771 2.1128 H 0 0 -0.4650 0.8987 4.2823 H 0 0 -2.7958 1.3146 1.2097 H 0 0 -1.4335 -0.8613 2.9041 H 0 0 0.8157 -0.6767 2.0972 H 0 0 1.7539 0.4252 3.1257 H 0 0 4.4793 -0.3764 1.8455 H 0 0 5.3625 -0.9307 0.1927 H 0 0 1.7445 1.7922 -1.9636 H 0 0 2.2706 -1.1405 -4.2306 H 0 0 -3.7223 -0.4842 3.0191 H 0 0 -2.3256 2.2512 4.1903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 199 > 6.13533 > -9.22777 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4924 -2.4993 6.1816 N 0 0 0.1101 -1.3589 5.7691 C 0 0 -0.9172 -3.3924 5.2413 C 0 0 0.3674 -0.9489 4.5119 N 0 0 -0.6952 -3.0596 3.8961 C 0 0 -0.0672 -1.8539 3.6212 C 0 0 -0.9901 -3.7260 2.7312 N 0 0 -0.5502 -2.9442 1.7681 C 0 0 0.0109 -1.7942 2.2548 N 0 0 -1.5372 -4.5705 5.6126 N 0 0 -2.1772 5.5080 -3.3465 P 0 0 -1.7621 4.0215 -2.8812 O 0 0 -0.5964 3.4969 -1.8976 P 0 0 -0.6887 1.8892 -1.9699 O 0 0 -0.6919 0.8562 -3.2095 P 0 0 0.8652 -0.6621 -0.8321 C 0 0 3 0 0 0 -0.1008 -0.5910 0.2314 O 0 0 2.0311 -1.4431 -0.2489 C 0 0 3 0 0 0 0.5970 -0.7069 1.4898 C 0 0 3 0 0 0 2.0766 -0.9173 1.1724 C 0 0 3 0 0 0 0.2474 -1.3260 -2.0549 C 0 0 -0.8798 -0.5998 -2.5345 O 0 0 -2.1275 1.1221 -3.9063 O 0 0 0.4769 0.9862 -4.1430 O 0 0 0.7659 3.8380 -2.6984 O 0 0 -0.6538 4.0578 -0.5065 O 0 0 -0.9295 5.9947 -4.2522 O 0 0 -2.5299 6.4464 -2.2294 O 0 0 -3.3556 5.2852 -4.4289 O 0 0 2.7383 0.3465 1.2003 O 0 0 3.2347 -1.2477 -0.9603 O 0 0 0.4272 -0.6859 6.5583 H 0 0 -0.6139 -3.1633 0.7111 H 0 0 -1.6775 -4.7739 6.5928 H 0 0 -1.8503 -5.2313 4.9145 H 0 0 1.1676 0.3622 -1.0779 H 0 0 1.8065 -2.5162 -0.2353 H 0 0 0.4146 0.2202 2.0450 H 0 0 2.6074 -1.5856 1.8573 H 0 0 -0.1169 -2.3268 -1.8007 H 0 0 0.9782 -1.4278 -2.8637 H 0 0 -2.9374 1.0608 -3.3564 H 0 0 0.8746 3.5024 -3.6137 H 0 0 -0.6485 5.4378 -5.0091 H 0 0 -4.2638 5.0998 -4.1083 H 0 0 2.7101 0.6680 2.1177 H 0 0 3.4554 -0.3015 -0.9202 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 200 > 6.13706 > -9.22604 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2870 4.0057 -2.0495 N 0 0 0.0621 3.1169 -1.0909 C 0 0 -0.7082 3.5328 -3.2574 C 0 0 0.0549 1.7723 -1.1483 N 0 0 -0.7493 2.1389 -3.4209 C 0 0 -0.3649 1.3441 -2.3490 C 0 0 -1.1149 1.3631 -4.4936 N 0 0 -0.9571 0.1230 -4.0861 C 0 0 -0.5082 0.0548 -2.7902 N 0 0 -1.0749 4.4009 -4.2689 N 0 0 -1.2220 1.4778 3.2476 P 0 0 0.0327 0.4715 3.1395 O 0 0 1.5970 0.6878 3.4741 P 0 0 2.2968 -0.6648 2.9328 O 0 0 1.9506 -2.2168 3.2149 P 0 0 0.4484 -1.1766 0.1580 C 0 0 3 0 0 0 0.8771 -1.0158 -1.2106 O 0 0 -1.0792 -1.1518 0.1368 C 0 0 3 0 0 0 -0.2498 -1.1920 -2.0868 C 0 0 3 0 0 0 -1.3924 -1.7225 -1.2285 C 0 0 3 0 0 0 1.0984 -2.4416 0.7153 C 0 0 0.8356 -2.5921 2.1036 O 0 0 3.2778 -3.0020 2.7258 O 0 0 1.5401 -2.5224 4.6263 O 0 0 2.0679 1.7977 2.3972 O 0 0 1.9039 1.0218 4.9040 O 0 0 -2.5194 0.5569 2.9694 O 0 0 -1.1262 2.6815 2.3550 O 0 0 -1.3373 1.8326 4.8194 O 0 0 -2.6697 -1.3428 -1.6999 O 0 0 -1.6713 -1.9096 1.1723 O 0 0 0.3918 3.5470 -0.1514 H 0 0 -1.1531 -0.7611 -4.6776 H 0 0 -1.0307 5.3986 -4.1123 H 0 0 -1.3864 4.0481 -5.1636 H 0 0 0.8150 -0.3157 0.7228 H 0 0 -1.4510 -0.1243 0.2197 H 0 0 0.0344 -1.9274 -2.8487 H 0 0 -1.3596 -2.8186 -1.1947 H 0 0 2.1777 -2.4199 0.5276 H 0 0 0.7208 -3.3308 0.1990 H 0 0 4.0555 -3.0332 3.3225 H 0 0 1.8418 2.7385 2.5576 H 0 0 -2.6590 -0.2437 3.5183 H 0 0 -1.4133 1.1001 5.4673 H 0 0 -3.3268 -1.6578 -1.0565 H 0 0 -2.6346 -1.8783 1.0458 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 201 > 6.20952 > -9.15358 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5148 0.7484 -2.1275 N 0 0 2.2274 0.5477 -1.7639 C 0 0 4.4457 -0.1848 -1.7770 C 0 0 1.6996 -0.4818 -1.0767 N 0 0 3.9942 -1.3025 -1.0572 C 0 0 2.6425 -1.3776 -0.7510 C 0 0 4.6633 -2.3962 -0.5651 N 0 0 3.7412 -3.1203 0.0308 C 0 0 2.4977 -2.5457 -0.0513 N 0 0 5.7744 -0.0217 -2.1208 N 0 0 -2.1797 4.8813 3.3108 P 0 0 -2.7178 3.6009 2.4866 O 0 0 -2.2262 2.9560 1.0917 P 0 0 -3.2767 1.7647 0.8059 O 0 0 -3.3453 0.6572 -0.3671 P 0 0 -0.7909 -2.0783 0.7118 C 0 0 3 0 0 0 0.5624 -2.0615 1.1915 O 0 0 -0.7429 -2.7539 -0.6510 C 0 0 3 0 0 0 1.2958 -3.1126 0.5323 C 0 0 3 0 0 0 0.3273 -3.8011 -0.4298 C 0 0 3 0 0 0 -1.3374 -0.6601 0.6767 C 0 0 -2.7022 -0.6718 0.2942 O 0 0 -4.9192 0.2887 -0.4299 O 0 0 -2.7519 1.0703 -1.6821 O 0 0 -2.6210 4.0755 -0.0064 O 0 0 -0.7808 2.5523 1.0708 O 0 0 -2.6478 6.1360 2.4066 O 0 0 -0.7181 4.8401 3.6454 O 0 0 -3.1755 4.9412 4.5827 O 0 0 0.9144 -4.2114 -1.6487 O 0 0 -1.9909 -3.3379 -0.9769 O 0 0 1.5289 1.3204 -2.0665 H 0 0 3.9128 -4.0612 0.5361 H 0 0 6.4637 -0.7121 -1.8563 H 0 0 6.0603 0.7987 -2.6377 H 0 0 -1.3953 -2.6771 1.4061 H 0 0 -0.4672 -2.0615 -1.4540 H 0 0 1.6184 -3.8175 1.3076 H 0 0 -0.1138 -4.6868 0.0438 H 0 0 -1.2547 -0.2028 1.6689 H 0 0 -0.7579 -0.0385 -0.0136 H 0 0 -5.5266 0.8921 -0.9086 H 0 0 -3.5466 4.3983 -0.0422 H 0 0 -2.3656 7.0390 2.6655 H 0 0 -2.9958 5.5908 5.2956 H 0 0 1.6131 -4.8533 -1.4347 H 0 0 -1.8731 -3.8316 -1.8062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 202 > 6.23977 > -9.12333 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.2858 0.5156 -3.2398 N 0 0 -3.0107 0.6569 -2.8083 C 0 0 -5.2578 0.2331 -2.3257 C 0 0 -2.5308 0.5568 -1.5545 N 0 0 -4.8593 0.1075 -0.9855 C 0 0 -3.5145 0.2789 -0.6861 C 0 0 -5.5778 -0.1676 0.1523 N 0 0 -4.6912 -0.1656 1.1236 C 0 0 -3.4247 0.1018 0.6685 N 0 0 -6.5748 0.0792 -2.7166 N 0 0 3.5800 -1.8672 -1.5406 P 0 0 3.9993 -0.9408 -0.2890 O 0 0 5.0008 0.3185 -0.1640 P 0 0 4.3435 1.4703 -1.0811 O 0 0 2.9714 2.3120 -0.9791 P 0 0 -0.1002 0.8739 0.9530 C 0 0 3 0 0 0 -1.4572 1.3048 1.1361 O 0 0 -0.1788 -0.6044 0.6057 C 0 0 3 0 0 0 -2.2484 0.1615 1.5157 C 0 0 3 0 0 0 -1.3268 -1.0585 1.4827 C 0 0 3 0 0 0 0.5765 1.7308 -0.1061 C 0 0 1.9168 1.3042 -0.2850 O 0 0 3.2823 3.4007 0.1761 O 0 0 2.5192 2.9079 -2.2811 O 0 0 4.7617 0.8321 1.3503 O 0 0 6.4319 0.0042 -0.4903 O 0 0 2.9759 -0.8252 -2.6193 O 0 0 2.6538 -2.9995 -1.2035 O 0 0 4.9763 -2.3283 -2.2098 O 0 0 -1.9538 -2.2244 0.9849 O 0 0 1.0241 -1.2720 0.9398 O 0 0 -2.2787 0.8809 -3.5768 H 0 0 -4.9048 -0.3515 2.1675 H 0 0 -6.8222 0.1787 -3.6917 H 0 0 -7.2940 -0.1291 -2.0372 H 0 0 0.4342 1.0045 1.9038 H 0 0 -0.3895 -0.7755 -0.4555 H 0 0 -2.5993 0.3384 2.5395 H 0 0 -0.9673 -1.2804 2.4954 H 0 0 0.5537 2.7836 0.1979 H 0 0 0.0509 1.6631 -1.0642 H 0 0 3.5980 3.0911 1.0512 H 0 0 3.8443 1.0038 1.6520 H 0 0 3.5292 -0.0687 -2.9084 H 0 0 5.4737 -3.0704 -1.8051 H 0 0 -1.2768 -2.9195 0.9251 H 0 0 0.8911 -2.2193 0.7658 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 203 > 6.26508 > -9.09802 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.5857 -4.0428 0.5030 N 0 0 4.2442 -4.0098 0.6791 C 0 0 6.1442 -3.2113 -0.4230 C 0 0 3.3317 -3.2457 0.0502 N 0 0 5.2747 -2.3713 -1.1362 C 0 0 3.9181 -2.4446 -0.8515 C 0 0 5.5145 -1.4397 -2.1163 N 0 0 4.3303 -0.9582 -2.4253 C 0 0 3.3278 -1.5342 -1.6866 N 0 0 7.5091 -3.2080 -0.6401 N 0 0 -2.4032 1.7598 -0.4270 P 0 0 -3.5690 1.2995 0.5857 O 0 0 -3.6846 0.1490 1.7082 P 0 0 -2.8099 -1.0900 1.1536 O 0 0 -2.6012 -2.5769 1.7536 P 0 0 0.1428 -1.9071 -0.4861 C 0 0 3 0 0 0 1.3383 -1.1125 -0.5031 O 0 0 0.3392 -2.9717 -1.5531 C 0 0 3 0 0 0 1.9220 -1.2027 -1.8188 C 0 0 3 0 0 0 1.0611 -2.1791 -2.6239 C 0 0 3 0 0 0 -0.1027 -2.4534 0.9109 C 0 0 -1.3298 -3.1677 0.9460 O 0 0 -2.0262 -2.3212 3.2441 O 0 0 -3.8206 -3.4510 1.7048 O 0 0 -2.7934 0.7221 2.9301 O 0 0 -5.0940 -0.2017 2.0883 O 0 0 -2.3452 0.5904 -1.5397 O 0 0 -2.5968 3.1349 -0.9976 O 0 0 -1.0355 1.5647 0.4106 O 0 0 1.7826 -3.0008 -3.5201 O 0 0 -0.9003 -3.4710 -2.0197 O 0 0 3.8531 -4.6910 1.4268 H 0 0 4.1377 -0.1993 -3.1715 H 0 0 7.9222 -2.5936 -1.3288 H 0 0 8.1010 -3.8306 -0.1074 H 0 0 -0.6991 -1.2629 -0.7621 H 0 0 0.9415 -3.8142 -1.1971 H 0 0 1.8689 -0.2022 -2.2646 H 0 0 0.3312 -1.6178 -3.2208 H 0 0 0.6999 -3.1350 1.2112 H 0 0 -0.1018 -1.6362 1.6412 H 0 0 -2.6548 -2.0916 3.9608 H 0 0 -1.8628 0.9804 2.7597 H 0 0 -1.8058 0.7291 -2.3472 H 0 0 -0.8308 0.6838 0.7894 H 0 0 2.3354 -3.6098 -3.0023 H 0 0 -0.7129 -4.0472 -2.7803 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 204 > 6.26675 > -9.09635 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6859 2.1486 4.8607 N 0 0 0.5382 2.4059 4.3423 C 0 0 -1.5798 1.4415 4.1105 C 0 0 1.0348 2.0543 3.1405 N 0 0 -1.1599 1.0274 2.8371 C 0 0 0.1243 1.3642 2.4360 C 0 0 -1.8003 0.3130 1.8539 N 0 0 -0.9242 0.2135 0.8766 C 0 0 0.2569 0.8370 1.1778 N 0 0 -2.8402 1.1511 4.5973 N 0 0 7.3396 -0.1143 -0.8333 P 0 0 7.7883 -0.5364 -2.3233 O 0 0 7.0374 -0.4124 -3.7458 P 0 0 5.5099 -0.8394 -3.4493 O 0 0 4.2564 -1.0547 -4.4438 P 0 0 1.5928 -0.3307 -1.6389 C 0 0 3 0 0 0 1.0703 0.8695 -1.0381 O 0 0 2.0588 -1.2110 -0.4814 C 0 0 3 0 0 0 1.4505 0.9228 0.3507 C 0 0 3 0 0 0 2.4364 -0.2123 0.5943 C 0 0 3 0 0 0 2.6497 0.0499 -2.6719 C 0 0 2.9714 -1.0867 -3.4615 O 0 0 4.1265 0.3579 -5.2213 O 0 0 4.3709 -2.2505 -5.3437 O 0 0 6.9418 1.1838 -3.9857 O 0 0 7.6961 -1.1689 -4.8625 O 0 0 6.2784 -1.2597 -0.4149 O 0 0 6.8210 1.2877 -0.6985 O 0 0 8.6221 -0.4449 0.0917 O 0 0 3.7591 0.2700 0.3790 O 0 0 3.0912 -2.1193 -0.7953 O 0 0 1.2072 2.9710 4.9823 H 0 0 -1.0953 -0.2979 -0.0608 H 0 0 -3.1034 1.4660 5.5210 H 0 0 -3.5006 0.6262 4.0402 H 0 0 0.7693 -0.8333 -2.1606 H 0 0 1.2012 -1.7966 -0.1280 H 0 0 1.8927 1.9102 0.5250 H 0 0 2.4027 -0.6437 1.5996 H 0 0 3.5503 0.4541 -2.1996 H 0 0 2.2565 0.8322 -3.3306 H 0 0 4.7307 0.5413 -5.9720 H 0 0 6.5252 1.7417 -3.2948 H 0 0 6.5517 -2.2004 -0.4643 H 0 0 9.3704 0.1889 0.1082 H 0 0 3.9434 0.9324 1.0667 H 0 0 3.9007 -1.6086 -0.9659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 205 > 6.29321 > -9.06989 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6975 6.0100 0.3725 N 0 0 3.5105 5.1368 -0.2678 C 0 0 1.5818 5.5305 0.9946 C 0 0 3.3826 3.8016 -0.3908 N 0 0 1.3550 4.1472 0.9247 C 0 0 2.2757 3.3720 0.2352 C 0 0 0.3464 3.3632 1.4294 N 0 0 0.6449 2.1376 1.0539 C 0 0 1.8067 2.0874 0.3307 N 0 0 0.7208 6.3819 1.6616 N 0 0 -3.5888 -2.5120 -2.0704 P 0 0 -3.3228 -3.9636 -1.4173 O 0 0 -2.0200 -4.9150 -1.4278 P 0 0 -1.5623 -5.0258 0.1145 O 0 0 -1.0466 -3.9334 1.1851 P 0 0 1.5719 -1.2492 0.0040 C 0 0 3 0 0 0 2.2767 -0.1902 0.6742 O 0 0 0.8625 -0.5992 -1.1765 C 0 0 3 0 0 0 2.4375 0.9112 -0.2437 C 0 0 3 0 0 0 1.8740 0.4498 -1.5865 C 0 0 3 0 0 0 0.6358 -1.9452 0.9805 C 0 0 -0.0068 -3.0331 0.3358 O 0 0 -2.3318 -2.9721 1.3823 O 0 0 -0.5072 -4.5248 2.4549 O 0 0 -2.6361 -6.3797 -1.7299 O 0 0 -0.9365 -4.4953 -2.3778 O 0 0 -5.0314 -2.0691 -1.4941 O 0 0 -3.4827 -2.4804 -3.5674 O 0 0 -2.5567 -1.5380 -1.2997 O 0 0 1.2976 1.4930 -2.3458 O 0 0 0.5955 -1.5159 -2.2208 O 0 0 4.3813 5.5732 -0.7452 H 0 0 0.0559 1.2596 1.2785 H 0 0 0.9188 7.3728 1.6904 H 0 0 -0.1045 6.0217 2.1214 H 0 0 2.3118 -1.9766 -0.3554 H 0 0 -0.0845 -0.1312 -0.8866 H 0 0 3.5096 1.1231 -0.3229 H 0 0 2.6702 -0.0042 -2.1896 H 0 0 1.2020 -2.3163 1.8420 H 0 0 -0.1166 -1.2481 1.3648 H 0 0 -2.3097 -2.2895 2.0863 H 0 0 -3.3467 -6.7227 -1.1472 H 0 0 -5.4584 -1.2636 -1.8559 H 0 0 -2.5715 -1.5104 -0.3196 H 0 0 0.8757 1.0890 -3.1232 H 0 0 1.4318 -1.9397 -2.4777 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 206 > 6.33945 > -9.02365 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4061 -3.6850 0.1036 N 0 0 0.9902 -2.4681 -0.0001 C 0 0 -0.8624 -3.7629 0.6004 C 0 0 0.4872 -1.2628 0.3264 N 0 0 -1.4786 -2.5572 0.9716 C 0 0 -0.7596 -1.3815 0.8070 C 0 0 -2.7212 -2.2944 1.4959 N 0 0 -2.7585 -0.9880 1.6473 C 0 0 -1.5953 -0.3880 1.2402 N 0 0 -1.5007 -4.9826 0.7270 N 0 0 0.1161 7.5688 0.5158 P 0 0 0.9844 7.0159 1.7570 O 0 0 2.3994 6.2436 1.8222 P 0 0 2.2320 4.9940 0.8182 O 0 0 3.2663 3.8528 0.3403 P 0 0 0.2294 2.4635 0.2662 C 0 0 3 0 0 0 -0.7909 1.4622 0.0285 O 0 0 0.1814 2.7611 1.7649 C 0 0 3 0 0 0 -1.3397 1.0386 1.2876 C 0 0 3 0 0 0 -0.3359 1.4606 2.3457 C 0 0 3 0 0 0 1.5693 1.8994 -0.2057 C 0 0 2.4250 2.9308 -0.6841 O 0 0 4.2736 4.6580 -0.6366 O 0 0 3.9513 3.1150 1.4541 O 0 0 3.4126 7.2321 1.0413 O 0 0 2.8390 5.8744 3.2091 O 0 0 -0.4014 6.2299 -0.2276 O 0 0 0.8349 8.5315 -0.3839 O 0 0 -1.2291 8.1600 1.1867 O 0 0 -0.9252 1.6429 3.6169 O 0 0 -0.7653 3.8094 1.9750 O 0 0 1.9984 -2.4655 -0.4002 H 0 0 -3.5939 -0.4266 2.0434 H 0 0 -1.0230 -5.8287 0.4479 H 0 0 -2.4408 -5.0370 1.0950 H 0 0 -0.0374 3.3446 -0.3276 H 0 0 1.1298 3.0777 2.2033 H 0 0 -2.3055 1.5418 1.4217 H 0 0 0.4873 0.7425 2.4383 H 0 0 1.4132 1.2109 -1.0431 H 0 0 2.0788 1.3279 0.5773 H 0 0 3.8977 5.1686 -1.3849 H 0 0 3.1884 7.5165 0.1298 H 0 0 -0.8983 5.5634 0.2931 H 0 0 -1.2022 9.0504 1.5970 H 0 0 -1.3046 0.7900 3.8887 H 0 0 -0.8755 3.9083 2.9363 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 207 > 6.36612 > -8.99698 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5522 -5.1197 4.7928 N 0 0 -1.4979 -4.7629 3.8938 C 0 0 0.7166 -4.6483 4.6277 C 0 0 -1.3728 -3.9755 2.8097 N 0 0 0.9530 -3.8167 3.5217 C 0 0 -0.1130 -3.5337 2.6781 C 0 0 2.0946 -3.1885 3.0891 N 0 0 1.7324 -2.5330 2.0086 C 0 0 0.4034 -2.7125 1.7121 N 0 0 1.7176 -4.9811 5.5210 N 0 0 -2.2432 -0.5883 4.7306 P 0 0 -2.3390 0.9212 4.1711 O 0 0 -1.9204 1.5598 2.7497 P 0 0 -2.8174 0.7389 1.6877 O 0 0 -3.2623 1.0909 0.1762 P 0 0 -2.5122 -2.3378 -0.0678 C 0 0 3 0 0 0 -1.6238 -1.7856 0.9294 O 0 0 -1.7173 -3.4440 -0.7519 C 0 0 3 0 0 0 -0.2607 -2.0910 0.5807 C 0 0 3 0 0 0 -0.3041 -2.8997 -0.7147 C 0 0 3 0 0 0 -2.9105 -1.2231 -1.0349 C 0 0 -3.8108 -0.3162 -0.4035 O 0 0 -4.6169 1.9471 0.3983 O 0 0 -2.2158 1.7851 -0.6458 O 0 0 -2.6162 3.0186 2.7820 O 0 0 -0.4498 1.5665 2.4535 O 0 0 -0.6574 -0.8955 4.7420 O 0 0 -3.0778 -1.5795 3.9739 O 0 0 -2.6158 -0.4619 6.2973 O 0 0 0.6767 -3.9080 -0.8273 O 0 0 -1.8244 -4.6334 0.0221 O 0 0 -2.4893 -5.1646 4.0727 H 0 0 2.3822 -1.9181 1.4006 H 0 0 2.6568 -4.6282 5.3974 H 0 0 1.5071 -5.5814 6.3065 H 0 0 -3.3927 -2.7183 0.4611 H 0 0 -2.0661 -3.6776 -1.7621 H 0 0 0.2473 -1.1341 0.4099 H 0 0 -0.1756 -2.2126 -1.5605 H 0 0 -2.0397 -0.6740 -1.4059 H 0 0 -3.4391 -1.6420 -1.8970 H 0 0 -5.0428 2.3677 -0.3786 H 0 0 -2.1878 3.7369 3.2944 H 0 0 -0.0589 -0.2821 5.2189 H 0 0 -2.7329 -1.2814 6.8235 H 0 0 1.5468 -3.4753 -0.7923 H 0 0 -1.2038 -5.2805 -0.3543 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 208 > 6.4321 > -8.931 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7753 -0.3596 -0.6204 N 0 0 5.1022 -0.6937 0.5061 C 0 0 5.0741 -0.2013 -1.7807 C 0 0 3.7817 -0.9051 0.6663 N 0 0 3.6855 -0.3991 -1.7204 C 0 0 3.1306 -0.7385 -0.4953 C 0 0 2.7104 -0.3229 -2.6853 N 0 0 1.5876 -0.6133 -2.0626 C 0 0 1.7879 -0.8723 -0.7334 N 0 0 5.7183 0.1354 -2.9569 N 0 0 -0.8607 2.2340 2.8124 P 0 0 -2.2862 2.0662 2.0776 O 0 0 -3.1390 3.0781 1.1542 P 0 0 -4.3806 2.1909 0.6188 O 0 0 -4.3926 0.6938 0.0056 P 0 0 -1.5171 -1.3127 -0.1453 C 0 0 3 0 0 0 -0.3900 -0.4319 0.0121 O 0 0 -0.9368 -2.6515 -0.5699 C 0 0 3 0 0 0 0.7848 -1.2304 0.2519 C 0 0 3 0 0 0 0.3367 -2.6921 0.2470 C 0 0 3 0 0 0 -2.4940 -0.7258 -1.1537 C 0 0 -2.9418 0.5401 -0.6866 O 0 0 -4.3112 -0.2357 1.3268 O 0 0 -5.5622 0.4005 -0.8880 O 0 0 -3.8222 4.0890 2.2138 O 0 0 -2.3469 3.7495 0.0697 O 0 0 -0.5787 0.7663 3.4278 O 0 0 -0.8028 3.3554 3.8081 O 0 0 0.2095 2.3497 1.6075 O 0 0 1.2836 -3.5870 -0.3021 O 0 0 -1.7908 -3.7289 -0.2332 O 0 0 5.7093 -0.8061 1.3979 H 0 0 0.6110 -0.6500 -2.5250 H 0 0 5.1966 0.2499 -3.8155 H 0 0 6.7212 0.2649 -2.9581 H 0 0 -2.0006 -1.3906 0.8353 H 0 0 -0.7172 -2.7000 -1.6425 H 0 0 1.1761 -0.9503 1.2361 H 0 0 0.1124 -3.0261 1.2679 H 0 0 -3.3482 -1.3896 -1.3201 H 0 0 -2.0004 -0.5509 -2.1148 H 0 0 -3.5977 -0.0696 1.9790 H 0 0 -4.3644 3.7180 2.9421 H 0 0 -0.6029 -0.0106 2.8294 H 0 0 1.1414 2.5703 1.8197 H 0 0 2.0856 -3.5349 0.2456 H 0 0 -2.6238 -3.6075 -0.7195 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 209 > 6.44576 > -8.91734 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7734 2.0409 -1.3710 N 0 0 0.6848 1.2520 -1.2165 C 0 0 2.9985 1.5354 -1.0495 C 0 0 0.6219 -0.0184 -0.7762 N 0 0 3.0417 0.2146 -0.5753 C 0 0 1.8442 -0.4806 -0.4712 C 0 0 4.0946 -0.5704 -0.1725 N 0 0 3.5521 -1.7193 0.1664 C 0 0 2.1897 -1.7191 -0.0005 N 0 0 4.1411 2.3007 -1.1913 N 0 0 -2.2467 -10.1763 -0.8888 P 0 0 -2.5040 -8.9416 0.1177 O 0 0 -3.2899 -7.5472 -0.0880 P 0 0 -2.9586 -6.6912 1.2392 O 0 0 -1.5568 -6.2558 1.9119 P 0 0 -1.0018 -2.8258 0.0044 C 0 0 3 0 0 0 0.0973 -2.4074 0.8411 O 0 0 -0.3836 -3.2218 -1.3320 C 0 0 3 0 0 0 1.3371 -2.8651 0.2675 C 0 0 3 0 0 0 0.9864 -3.7279 -0.9415 C 0 0 3 0 0 0 -1.8030 -3.8985 0.7469 C 0 0 -1.0078 -5.0543 0.9778 O 0 0 -2.0057 -5.5201 3.2808 O 0 0 -0.5770 -7.3759 2.1095 O 0 0 -2.4486 -6.8056 -1.2505 O 0 0 -4.7544 -7.6945 -0.3817 O 0 0 -1.5364 -11.3022 0.0262 O 0 0 -1.4863 -9.8148 -2.1313 O 0 0 -3.7245 -10.7760 -1.1490 O 0 0 1.9194 -3.6207 -2.0000 O 0 0 -1.1192 -4.2043 -2.0309 O 0 0 -0.2636 1.7056 -1.4836 H 0 0 4.0903 -2.5837 0.5308 H 0 0 4.0706 3.2471 -1.5400 H 0 0 5.0478 1.9223 -0.9517 H 0 0 -1.6585 -1.9594 -0.1355 H 0 0 -0.2857 -2.3501 -1.9893 H 0 0 1.8468 -3.4658 1.0299 H 0 0 0.9414 -4.7846 -0.6542 H 0 0 -2.6902 -4.1838 0.1732 H 0 0 -2.1252 -3.5013 1.7147 H 0 0 -2.2452 -6.0696 4.0570 H 0 0 -1.4845 -6.6723 -1.1294 H 0 0 -1.1844 -12.1102 -0.4042 H 0 0 -4.2759 -11.0298 -0.3786 H 0 0 1.5655 -4.1238 -2.7531 H 0 0 -1.9987 -3.8335 -2.2163 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 210 > 6.54272 > -8.82038 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0446 -4.1772 2.1260 N 0 0 0.0691 -3.2763 2.3913 C 0 0 2.0994 -3.7918 1.3505 C 0 0 -0.0271 -1.9960 1.9857 N 0 0 2.0967 -2.4704 0.8780 C 0 0 1.0267 -1.6599 1.2262 C 0 0 2.9929 -1.7761 0.1000 N 0 0 2.4795 -0.5698 -0.0226 C 0 0 1.2819 -0.4542 0.6293 N 0 0 3.1196 -4.6757 1.0536 N 0 0 -2.8828 -2.3467 -0.4811 P 0 0 -2.6864 -0.7853 -0.8328 O 0 0 -2.3800 -0.0431 -2.2323 P 0 0 -2.0295 1.4740 -1.8145 O 0 0 -1.4732 2.7238 -2.6703 P 0 0 0.7306 2.8571 -0.2097 C 0 0 3 0 0 0 0.5669 1.4631 -0.5319 O 0 0 1.4048 2.8276 1.1547 C 0 0 3 0 0 0 0.4231 0.7137 0.6918 C 0 0 3 0 0 0 0.7491 1.6518 1.8521 C 0 0 3 0 0 0 -0.6356 3.5454 -0.2637 C 0 0 -1.0258 3.8516 -1.6025 O 0 0 -0.0765 2.1846 -3.2829 O 0 0 -2.4263 3.2231 -3.7186 O 0 0 -0.9517 -0.6582 -2.6747 O 0 0 -3.4619 -0.1776 -3.2636 O 0 0 -3.3069 -2.3317 1.0790 O 0 0 -1.7012 -3.2196 -0.7883 O 0 0 -4.2465 -2.7758 -1.2325 O 0 0 -0.4600 2.0588 2.4865 O 0 0 1.3069 4.0411 1.8650 O 0 0 -0.7435 -3.6371 3.0123 H 0 0 2.9295 0.2468 -0.5703 H 0 0 3.0858 -5.6181 1.4177 H 0 0 3.8972 -4.3898 0.4745 H 0 0 1.3916 3.3069 -0.9587 H 0 0 2.4687 2.5986 1.0074 H 0 0 -0.6113 0.3541 0.7283 H 0 0 1.3913 1.2167 2.6247 H 0 0 -0.6018 4.5044 0.2606 H 0 0 -1.4267 2.9420 0.1911 H 0 0 0.5995 1.8081 -2.6812 H 0 0 -0.2018 -0.6129 -2.0444 H 0 0 -4.0760 -1.7884 1.3540 H 0 0 -4.2172 -2.9710 -2.1937 H 0 0 -0.8602 1.2671 2.8845 H 0 0 1.6685 3.8904 2.7553 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 211 > 6.55868 > -8.80442 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9005 -3.8647 4.1783 N 0 0 1.9608 -2.5942 4.6419 C 0 0 1.5677 -4.0699 2.8713 C 0 0 1.7301 -1.4443 3.9796 N 0 0 1.3084 -2.9332 2.0911 C 0 0 1.4051 -1.6912 2.7008 C 0 0 0.9593 -2.7966 0.7698 N 0 0 0.8464 -1.4996 0.5783 C 0 0 1.1026 -0.7848 1.7181 N 0 0 1.4930 -5.3483 2.3514 N 0 0 -1.4170 5.2702 2.3266 P 0 0 -2.0457 6.1783 1.1514 O 0 0 -2.3329 5.8965 -0.4105 P 0 0 -1.1453 4.9161 -0.8896 O 0 0 -0.7655 4.3294 -2.3450 P 0 0 0.4762 2.1152 0.1492 C 0 0 3 0 0 0 -0.0335 1.1780 1.1111 O 0 0 1.9555 1.7983 -0.0117 C 0 0 3 0 0 0 1.0724 0.6588 1.8765 C 0 0 3 0 0 0 2.3209 1.4007 1.4027 C 0 0 3 0 0 0 -0.3260 2.0229 -1.1391 C 0 0 0.1183 3.0055 -2.0624 O 0 0 -2.1669 3.7623 -2.9210 O 0 0 -0.1017 5.3269 -3.2505 O 0 0 -3.6275 4.9273 -0.3851 O 0 0 -2.5031 7.1337 -1.2432 O 0 0 -1.9664 5.9676 3.6771 O 0 0 0.0756 5.1266 2.2651 O 0 0 -2.2307 3.8763 2.2604 O 0 0 3.4960 0.6182 1.4640 O 0 0 2.6791 2.9356 -0.4427 O 0 0 2.2313 -2.4907 5.6873 H 0 0 0.5837 -1.0318 -0.3600 H 0 0 1.6856 -6.1413 2.9476 H 0 0 1.2476 -5.4988 1.3823 H 0 0 0.3595 3.1223 0.5641 H 0 0 2.1357 0.9803 -0.7182 H 0 0 0.8717 0.8675 2.9331 H 0 0 2.4798 2.2962 2.0168 H 0 0 -1.3942 2.1366 -0.9250 H 0 0 -0.2090 1.0377 -1.6025 H 0 0 -2.6918 3.1309 -2.3854 H 0 0 -3.5884 4.1007 0.1416 H 0 0 -2.9324 6.1008 3.7826 H 0 0 -1.9290 3.1252 2.8146 H 0 0 4.2178 1.1412 1.0761 H 0 0 3.6219 2.6982 -0.4468 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 212 > 6.5713 > -8.7918 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.1361 -0.5319 -0.7901 N 0 0 4.6541 -1.6294 -1.4198 C 0 0 4.3055 0.1667 0.0369 C 0 0 3.4197 -2.1645 -1.3547 N 0 0 2.9933 -0.3107 0.1767 C 0 0 2.6367 -1.4476 -0.5331 C 0 0 1.9319 0.1471 0.9177 N 0 0 0.9508 -0.6926 0.6642 C 0 0 1.3181 -1.6657 -0.2246 N 0 0 4.7501 1.2942 0.7014 N 0 0 -1.1069 5.0453 1.0741 P 0 0 -2.0357 3.7431 1.2782 O 0 0 -1.6698 2.1782 1.4243 P 0 0 -3.0980 1.4408 1.5557 O 0 0 -3.5109 -0.1121 1.7182 P 0 0 -1.8391 -2.8248 -0.5863 C 0 0 3 0 0 0 -0.6137 -2.9618 0.1576 O 0 0 -1.4834 -2.0018 -1.8148 C 0 0 3 0 0 0 0.4998 -2.7515 -0.7386 C 0 0 3 0 0 0 -0.1035 -2.5379 -2.1290 C 0 0 3 0 0 0 -2.9303 -2.2325 0.2982 C 0 0 -2.6776 -0.8555 0.5496 O 0 0 -2.7497 -0.5577 3.0741 O 0 0 -4.9918 -0.3572 1.7188 O 0 0 -1.1677 1.7712 -0.0576 O 0 0 -0.6973 1.8655 2.5241 O 0 0 -0.0756 5.0227 2.3170 O 0 0 -1.8737 6.3300 0.9441 O 0 0 -0.1759 4.7070 -0.2019 O 0 0 0.6369 -1.6837 -2.9771 O 0 0 -2.3800 -2.2365 -2.8835 O 0 0 5.3577 -2.1454 -2.0642 H 0 0 -0.0370 -0.6369 1.0972 H 0 0 4.1316 1.8104 1.3123 H 0 0 5.7022 1.6078 0.5719 H 0 0 -2.1513 -3.8367 -0.8761 H 0 0 -1.4423 -0.9243 -1.6232 H 0 0 1.1236 -3.6529 -0.7150 H 0 0 -0.1918 -3.5032 -2.6432 H 0 0 -2.9719 -2.7646 1.2544 H 0 0 -3.9036 -2.3113 -0.1967 H 0 0 -2.9299 -1.4454 3.4508 H 0 0 -1.7555 1.9484 -0.8225 H 0 0 0.4669 4.2199 2.4683 H 0 0 0.3708 3.8927 -0.1882 H 0 0 0.5977 -0.7820 -2.6162 H 0 0 -3.2627 -1.9499 -2.5933 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 213 > 6.66788 > -8.69522 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9680 4.0953 -4.3256 N 0 0 -0.8313 4.0100 -2.9811 C 0 0 -1.0357 2.9418 -5.0511 C 0 0 -0.7486 2.9081 -2.2103 N 0 0 -0.9585 1.7339 -4.3405 C 0 0 -0.8214 1.7981 -2.9617 C 0 0 -0.9925 0.4269 -4.7608 N 0 0 -0.8777 -0.2894 -3.6628 C 0 0 -0.7719 0.4930 -2.5436 N 0 0 -1.1740 2.9768 -6.4259 N 0 0 1.2890 2.4479 5.5370 P 0 0 0.7138 1.0004 5.1160 O 0 0 0.8542 0.1541 3.7493 P 0 0 -0.0351 -1.1671 4.0035 O 0 0 -0.2670 -2.5024 3.1272 P 0 0 -0.5219 -2.2707 -0.7786 C 0 0 3 0 0 0 -1.4089 -1.1499 -0.9862 O 0 0 0.8955 -1.7574 -1.0264 C 0 0 3 0 0 0 -0.6333 0.0499 -1.1654 C 0 0 3 0 0 0 0.7848 -0.2820 -0.7181 C 0 0 3 0 0 0 -0.8090 -2.8705 0.5968 C 0 0 -0.5006 -1.9416 1.6279 O 0 0 1.2077 -3.1636 3.0564 O 0 0 -1.3408 -3.4161 3.6415 O 0 0 -0.0214 1.0023 2.6875 O 0 0 2.2682 -0.1122 3.3225 O 0 0 0.4835 3.4781 4.5879 O 0 0 2.7838 2.5643 5.4662 O 0 0 0.6669 2.7176 7.0033 O 0 0 1.7872 0.4712 -1.3715 O 0 0 1.8764 -2.3805 -0.2203 O 0 0 -0.7820 4.9576 -2.4556 H 0 0 -0.8659 -1.3699 -3.6264 H 0 0 -1.2257 3.8678 -6.9005 H 0 0 -1.2226 2.1212 -6.9624 H 0 0 -0.7730 -3.0268 -1.5315 H 0 0 1.1848 -1.9029 -2.0740 H 0 0 -1.0725 0.8287 -0.5322 H 0 0 0.8997 -0.1188 0.3588 H 0 0 -1.8731 -3.1140 0.6846 H 0 0 -0.2292 -3.7882 0.7413 H 0 0 1.5412 -3.6604 3.8336 H 0 0 -0.9545 1.2126 2.9043 H 0 0 -0.4970 3.4524 4.5853 H 0 0 0.9809 3.4920 7.5172 H 0 0 1.6266 1.4085 -1.1680 H 0 0 1.8739 -3.3281 -0.4384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 214 > 6.74386 > -8.61924 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6468 -0.0370 3.6431 N 0 0 -1.5945 -0.4317 2.3497 C 0 0 -0.4801 0.0737 4.3401 C 0 0 -0.5159 -0.7430 1.6064 N 0 0 0.7060 -0.2342 3.6554 C 0 0 0.6094 -0.6237 2.3262 C 0 0 2.0172 -0.2277 4.0643 N 0 0 2.7042 -0.6094 3.0097 C 0 0 1.8975 -0.8592 1.9291 N 0 0 -0.4815 0.4704 5.6644 N 0 0 -4.0409 1.2436 -1.5932 P 0 0 -2.6209 1.7104 -2.1934 O 0 0 -1.3980 2.5448 -1.5549 P 0 0 -0.3537 2.7309 -2.7641 O 0 0 0.3678 1.7563 -3.8251 P 0 0 1.5017 -1.2111 -1.5114 C 0 0 3 0 0 0 1.8841 -0.4077 -0.3806 O 0 0 0.9597 -2.4839 -0.8871 C 0 0 3 0 0 0 2.3751 -1.3057 0.6350 C 0 0 3 0 0 0 1.9452 -2.7234 0.2443 C 0 0 3 0 0 0 0.4918 -0.4620 -2.3655 C 0 0 1.1594 0.6394 -2.9689 O 0 0 -0.8548 0.9724 -4.5372 O 0 0 1.2470 2.4980 -4.7927 O 0 0 -2.0107 4.0303 -1.3686 O 0 0 -0.8182 1.9633 -0.2990 O 0 0 -4.8365 2.6301 -1.3523 O 0 0 -3.9598 0.3618 -0.3820 O 0 0 -4.8177 0.5839 -2.8468 O 0 0 3.0842 -3.4282 -0.2481 O 0 0 0.8768 -3.5565 -1.8011 O 0 0 -2.5516 -0.5099 1.8475 H 0 0 3.7790 -0.7238 2.9705 H 0 0 -1.3584 0.6789 6.1217 H 0 0 0.3844 0.5522 6.1797 H 0 0 2.4054 -1.4059 -2.1044 H 0 0 -0.0392 -2.3076 -0.4748 H 0 0 3.4676 -1.2077 0.6404 H 0 0 1.5171 -3.3169 1.0580 H 0 0 -0.3413 -0.0975 -1.7624 H 0 0 0.1068 -1.1119 -3.1571 H 0 0 -1.5148 0.5064 -3.9814 H 0 0 -2.4090 4.4795 -2.1443 H 0 0 -4.9431 3.2513 -2.1037 H 0 0 -4.5959 -0.3334 -3.1143 H 0 0 3.7054 -3.5285 0.4934 H 0 0 1.7766 -3.7553 -2.1111 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 215 > 6.75516 > -8.60794 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5803 -4.5631 2.0833 N 0 0 1.2977 -3.4472 1.8145 C 0 0 -0.7471 -4.4345 2.3711 C 0 0 0.8831 -2.1666 1.7866 N 0 0 -1.2807 -3.1361 2.3651 C 0 0 -0.4261 -2.0832 2.0703 C 0 0 -2.5511 -2.6734 2.6112 N 0 0 -2.4720 -1.3677 2.4717 C 0 0 -1.2054 -0.9599 2.1425 N 0 0 -1.5197 -5.5439 2.6592 N 0 0 -0.0679 1.3874 -5.5782 P 0 0 -0.3684 0.1928 -4.5393 O 0 0 -0.8536 0.1492 -3.0027 P 0 0 0.3198 0.8846 -2.1763 O 0 0 1.8593 0.4785 -1.9170 P 0 0 1.2107 1.3841 1.2508 C 0 0 3 0 0 0 0.1396 0.5001 0.8588 O 0 0 0.6840 2.1608 2.4596 C 0 0 3 0 0 0 -0.8150 0.4182 1.9322 C 0 0 3 0 0 0 -0.2063 1.1368 3.1358 C 0 0 3 0 0 0 1.6154 2.2518 0.0666 C 0 0 2.4428 1.5453 -0.8530 O 0 0 1.7592 -0.9031 -1.0829 O 0 0 2.6828 0.3580 -3.1677 O 0 0 -2.0708 1.2103 -2.9325 O 0 0 -1.1983 -1.2201 -2.4928 O 0 0 -1.5327 1.9576 -5.9568 O 0 0 0.7503 0.9875 -6.7718 O 0 0 0.5798 2.5745 -4.6946 O 0 0 0.6034 0.2565 3.9068 O 0 0 -0.0847 3.2933 2.0704 O 0 0 2.3471 -3.6077 1.5921 H 0 0 -3.2912 -0.6724 2.5971 H 0 0 -1.0956 -6.4616 2.6619 H 0 0 -2.5013 -5.4463 2.8808 H 0 0 2.0442 0.7368 1.5507 H 0 0 1.5060 2.5116 3.0908 H 0 0 -1.7044 0.9564 1.5810 H 0 0 -0.9788 1.5637 3.7829 H 0 0 2.2100 3.1018 0.4165 H 0 0 0.7459 2.6480 -0.4672 H 0 0 1.2275 -0.9296 -0.2598 H 0 0 -1.8970 2.1468 -3.1655 H 0 0 -2.1351 2.2493 -5.2409 H 0 0 1.5287 2.5212 -4.4522 H 0 0 1.0037 0.7804 4.6215 H 0 0 -0.7662 3.0055 1.4403 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 216 > 6.80535 > -8.55775 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3852 5.0363 -0.0421 N 0 0 1.5135 4.4595 -0.5181 C 0 0 -0.4656 4.2840 0.7136 C 0 0 1.9442 3.1938 -0.3577 N 0 0 -0.1056 2.9471 0.9430 C 0 0 1.0761 2.4853 0.3815 C 0 0 -0.7190 1.9519 1.6618 N 0 0 0.0758 0.9098 1.5476 C 0 0 1.1537 1.1630 0.7394 N 0 0 -1.6268 4.8294 1.2283 N 0 0 -4.0522 -0.4997 0.2238 P 0 0 -3.1995 -1.0396 -1.0357 O 0 0 -1.6536 -0.8348 -1.4558 P 0 0 -0.8385 -1.5606 -0.2673 O 0 0 -0.6512 -3.1156 0.1223 P 0 0 2.5863 -1.9767 -0.0893 C 0 0 3 0 0 0 1.8487 -1.0935 0.7643 O 0 0 2.6475 -1.2658 -1.4338 C 0 0 3 0 0 0 2.2393 0.2479 0.4237 C 0 0 3 0 0 0 2.6624 0.2070 -1.0516 C 0 0 3 0 0 0 2.0069 -3.3878 -0.0385 C 0 0 0.7198 -3.5416 -0.6206 O 0 0 -0.3012 -3.0638 1.7001 O 0 0 -1.8395 -3.9689 -0.2166 O 0 0 -1.4847 -1.8361 -2.7139 O 0 0 -1.2619 0.5876 -1.7274 O 0 0 -3.7204 1.0794 0.3020 O 0 0 -5.5166 -0.8227 0.1553 O 0 0 -3.2893 -1.1153 1.5083 O 0 0 3.9893 0.7096 -1.1731 O 0 0 1.4957 -1.5276 -2.2191 O 0 0 2.1552 5.1046 -1.1084 H 0 0 -0.0877 -0.0463 2.0253 H 0 0 -2.2551 4.2701 1.7890 H 0 0 -1.8506 5.7971 1.0403 H 0 0 3.6012 -2.0200 0.3299 H 0 0 3.5244 -1.5848 -2.0067 H 0 0 3.0712 0.5330 1.0805 H 0 0 2.0176 0.8014 -1.7074 H 0 0 2.6749 -4.0614 -0.5859 H 0 0 1.9711 -3.7467 0.9951 H 0 0 -0.2894 -3.9015 2.2101 H 0 0 -0.6407 -1.8312 -3.2133 H 0 0 -4.2303 1.6413 0.9233 H 0 0 -2.3288 -0.9495 1.6145 H 0 0 3.9732 1.6407 -0.8925 H 0 0 1.5908 -1.0335 -3.0513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 217 > 6.83319 > -8.52991 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8594 -5.1199 2.0586 N 0 0 -1.4875 -4.1715 1.1673 C 0 0 -2.2889 -4.7256 3.2915 C 0 0 -1.4754 -2.8333 1.3173 N 0 0 -2.3134 -3.3461 3.5502 C 0 0 -1.9028 -2.4856 2.5407 C 0 0 -2.6836 -2.6395 4.6686 N 0 0 -2.5005 -1.3769 4.3499 C 0 0 -2.0313 -1.2295 3.0694 N 0 0 -2.6796 -5.6560 4.2365 N 0 0 -5.6325 5.8580 -2.2629 P 0 0 -4.7973 4.5391 -1.8599 O 0 0 -3.6828 4.2658 -0.7267 P 0 0 -3.2255 2.7367 -0.9562 O 0 0 -2.7038 1.9433 -2.2608 P 0 0 -1.1472 0.5877 0.2672 C 0 0 3 0 0 0 -2.1953 0.0463 1.0898 O 0 0 0.1346 0.1904 0.9793 C 0 0 3 0 0 0 -1.7301 0.0510 2.4549 C 0 0 3 0 0 0 -0.2399 0.3978 2.4352 C 0 0 3 0 0 0 -1.2528 0.0379 -1.1476 C 0 0 -2.4797 0.4220 -1.7617 O 0 0 -4.0317 1.8335 -3.1783 O 0 0 -1.5302 2.5727 -2.9542 O 0 0 -2.4061 5.1234 -1.2252 O 0 0 -4.1253 4.5736 0.6744 O 0 0 -6.3498 6.3036 -0.8838 O 0 0 -6.5812 5.6725 -3.4113 O 0 0 -4.5228 7.0084 -2.4955 O 0 0 -0.0836 1.7728 2.7838 O 0 0 1.2505 0.9525 0.5702 O 0 0 -1.1551 -4.5409 0.2031 H 0 0 -2.6880 -0.5325 4.9994 H 0 0 -2.6469 -6.6409 4.0114 H 0 0 -2.9977 -5.3618 5.1500 H 0 0 -1.2606 1.6776 0.2519 H 0 0 0.3576 -0.8680 0.8055 H 0 0 -2.3171 0.8094 2.9871 H 0 0 0.3800 -0.1895 3.1197 H 0 0 -1.2431 -1.0567 -1.1339 H 0 0 -0.4179 0.3759 -1.7696 H 0 0 -4.8437 1.4435 -2.7904 H 0 0 -2.0544 4.9680 -2.1275 H 0 0 -5.7957 6.4543 -0.0885 H 0 0 -4.0373 7.0330 -3.3473 H 0 0 -0.3619 1.8699 3.7106 H 0 0 1.0669 1.8850 0.7760 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 218 > 6.83343 > -8.52967 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.5842 -2.7040 -2.7287 N 0 0 -5.0269 -2.1116 -1.5943 C 0 0 -3.2776 -2.5402 -3.0871 C 0 0 -4.3431 -1.3466 -0.7221 N 0 0 -2.4757 -1.7575 -2.2412 C 0 0 -3.0664 -1.2096 -1.1122 C 0 0 -1.1488 -1.4064 -2.3092 N 0 0 -0.9358 -0.6623 -1.2442 C 0 0 -2.0676 -0.5091 -0.4890 N 0 0 -2.7807 -3.1267 -4.2358 N 0 0 -5.2072 -0.4751 3.8710 P 0 0 -5.1108 0.9526 3.1259 O 0 0 -5.3749 2.4493 3.6715 P 0 0 -4.1765 2.7370 4.7119 O 0 0 -2.6262 3.1434 4.5294 P 0 0 -0.4485 1.4995 1.6771 C 0 0 3 0 0 0 -1.4413 1.4553 0.6327 O 0 0 -0.3286 0.0737 2.2022 C 0 0 3 0 0 0 -2.2028 0.2369 0.7489 C 0 0 3 0 0 0 -1.7212 -0.4802 2.0065 C 0 0 3 0 0 0 -0.8530 2.5740 2.6882 C 0 0 -2.1142 2.2715 3.2701 O 0 0 -2.7046 4.6563 3.9609 O 0 0 -1.8020 2.9981 5.7762 O 0 0 -5.0287 3.3738 2.3908 O 0 0 -6.7505 2.6644 4.2328 O 0 0 -6.7607 -0.5787 4.3084 O 0 0 -4.2384 -0.6666 5.0014 O 0 0 -5.0864 -1.5704 2.6902 O 0 0 -1.7320 -1.8898 1.8880 O 0 0 0.0830 0.0218 3.5538 O 0 0 -6.0727 -2.2761 -1.3581 H 0 0 0.0115 -0.2147 -0.9759 H 0 0 -3.3930 -3.6825 -4.8177 H 0 0 -1.8126 -3.0062 -4.5010 H 0 0 0.5002 1.8072 1.2228 H 0 0 0.3965 -0.4933 1.6062 H 0 0 -3.2567 0.5199 0.8449 H 0 0 -2.3559 -0.2211 2.8594 H 0 0 -0.9487 3.5381 2.1776 H 0 0 -0.0996 2.6690 3.4767 H 0 0 -3.2439 4.8373 3.1622 H 0 0 -4.1695 3.2490 1.9343 H 0 0 -7.4532 -0.4766 3.6217 H 0 0 -4.1997 -1.8048 2.3431 H 0 0 -1.3391 -2.2561 2.6985 H 0 0 0.0598 -0.9093 3.8326 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 219 > 6.88386 > -8.47924 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2037 -3.3164 1.3808 N 0 0 3.1516 -2.1176 0.7546 C 0 0 2.1531 -3.6904 2.1664 C 0 0 2.1744 -1.1924 0.7887 N 0 0 1.0798 -2.7912 2.2701 C 0 0 1.1609 -1.5951 1.5699 C 0 0 -0.1016 -2.8654 2.9667 N 0 0 -0.7272 -1.7405 2.6974 C 0 0 -0.0052 -0.9358 1.8525 N 0 0 2.1586 -4.9056 2.8255 N 0 0 1.3032 6.7638 -0.1508 P 0 0 2.2992 5.9232 -1.0996 O 0 0 2.5338 5.9201 -2.6963 P 0 0 3.4342 4.6099 -2.9728 O 0 0 3.1166 3.0296 -2.8853 P 0 0 0.5278 1.7347 -0.2273 C 0 0 3 0 0 0 -0.1462 0.4849 -0.0182 O 0 0 1.2007 2.0631 1.0963 C 0 0 3 0 0 0 -0.4491 0.3644 1.3861 C 0 0 3 0 0 0 0.1614 1.5799 2.0861 C 0 0 3 0 0 0 1.4899 1.6196 -1.3995 C 0 0 2.0668 2.8880 -1.6650 O 0 0 2.2239 2.7550 -4.2063 O 0 0 4.3373 2.1622 -2.7770 O 0 0 1.0823 5.5374 -3.2968 O 0 0 3.1105 7.1962 -3.2371 O 0 0 1.4239 8.2810 -0.6965 O 0 0 1.5671 6.6237 1.3203 O 0 0 -0.1827 6.3196 -0.6033 O 0 0 0.7215 1.2791 3.3493 O 0 0 1.4370 3.4526 1.2203 O 0 0 4.0132 -1.8709 0.1436 H 0 0 -1.6966 -1.4545 3.0827 H 0 0 2.9509 -5.5251 2.7245 H 0 0 1.3788 -5.1814 3.4069 H 0 0 -0.2264 2.4981 -0.4624 H 0 0 2.1519 1.5353 1.2251 H 0 0 -1.5412 0.3844 1.4832 H 0 0 -0.6071 2.3485 2.2365 H 0 0 0.9551 1.2686 -2.2889 H 0 0 2.2817 0.8926 -1.1902 H 0 0 1.4217 3.2966 -4.3621 H 0 0 0.6201 4.7457 -2.9482 H 0 0 1.2484 8.4608 -1.6447 H 0 0 -0.5456 5.4725 -0.2675 H 0 0 1.1504 2.0862 3.6806 H 0 0 1.7794 3.6132 2.1160 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 220 > 7.01526 > -8.34784 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4605 3.0132 0.0216 N 0 0 -1.0255 1.9489 -0.6910 C 0 0 -0.6101 3.5879 0.9176 C 0 0 0.1710 1.3311 -0.6422 N 0 0 0.6747 3.0333 1.0287 C 0 0 0.9850 1.9349 0.2370 C 0 0 1.7466 3.3882 1.8089 N 0 0 2.6941 2.5344 1.4913 C 0 0 2.2874 1.6353 0.5359 N 0 0 -1.0068 4.6763 1.6716 N 0 0 -5.1796 -0.7529 -0.4855 P 0 0 -3.9966 -1.8001 -0.1465 O 0 0 -2.4194 -1.5853 0.1181 P 0 0 -1.8365 -3.0700 0.3564 O 0 0 -0.3589 -3.5792 0.7615 P 0 0 2.8440 -1.6767 -0.4127 C 0 0 3 0 0 0 2.7021 -0.6667 0.5990 O 0 0 2.4788 -0.9600 -1.6993 C 0 0 3 0 0 0 3.1294 0.5825 0.0126 C 0 0 3 0 0 0 3.2057 0.3606 -1.5054 C 0 0 3 0 0 0 2.0215 -2.9075 -0.0657 C 0 0 0.6290 -2.6237 -0.0970 O 0 0 -0.1789 -3.0343 2.2741 O 0 0 -0.1314 -5.0530 0.5927 O 0 0 -1.8407 -1.1977 -1.3407 O 0 0 -2.0930 -0.6066 1.2080 O 0 0 -5.1032 0.3088 0.7305 O 0 0 -6.5237 -1.3855 -0.6946 O 0 0 -4.6071 0.0760 -1.7491 O 0 0 2.6493 1.4078 -2.2733 O 0 0 2.9560 -1.6666 -2.8279 O 0 0 -1.7405 1.5395 -1.3960 H 0 0 3.6882 2.5171 1.9174 H 0 0 -1.9407 5.0469 1.5607 H 0 0 -0.3734 5.1033 2.3339 H 0 0 3.8998 -1.9814 -0.4309 H 0 0 1.4002 -0.8083 -1.8093 H 0 0 4.1454 0.7696 0.3834 H 0 0 4.2559 0.2621 -1.8087 H 0 0 2.2892 -3.2556 0.9380 H 0 0 2.2182 -3.7123 -0.7810 H 0 0 -0.6131 -3.5205 3.0069 H 0 0 -2.0116 -1.8022 -2.0938 H 0 0 -5.7974 0.9977 0.8036 H 0 0 -5.1935 0.7219 -2.1975 H 0 0 2.6708 1.1330 -3.2055 H 0 0 2.7902 -1.1137 -3.6103 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 221 > 7.05105 > -8.31205 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0862 1.2914 -6.6001 N 0 0 -3.4577 1.6500 -5.3482 C 0 0 -2.0703 0.3927 -6.7503 C 0 0 -2.9541 1.2367 -4.1693 N 0 0 -1.4757 -0.1016 -5.5792 C 0 0 -1.9594 0.3566 -4.3628 C 0 0 -0.4549 -1.0007 -5.3842 N 0 0 -0.3225 -1.0910 -4.0776 C 0 0 -1.2081 -0.2849 -3.4139 N 0 0 -1.6557 -0.0056 -8.0071 N 0 0 -0.6768 0.7832 4.6406 P 0 0 0.8657 0.3651 4.8534 O 0 0 2.0645 -0.0502 3.8594 P 0 0 1.3800 -0.9974 2.7492 O 0 0 1.0200 -2.5705 2.7714 P 0 0 -0.4513 -0.9473 0.0096 C 0 0 3 0 0 0 -0.1338 -0.4809 -1.3161 O 0 0 -1.9777 -1.0753 0.0992 C 0 0 3 0 0 0 -1.3573 -0.1336 -1.9816 C 0 0 3 0 0 0 -2.4421 -0.9938 -1.3431 C 0 0 3 0 0 0 0.3021 -2.2534 0.2443 C 0 0 0.0023 -2.7715 1.5311 O 0 0 2.3864 -3.2809 2.2770 O 0 0 0.4948 -3.0838 4.0805 O 0 0 2.3889 1.3104 3.0492 O 0 0 3.2587 -0.6527 4.5414 O 0 0 -1.3860 -0.5320 4.0259 O 0 0 -1.3468 1.3095 5.8768 O 0 0 -0.6639 1.8132 3.3961 O 0 0 -2.4793 -2.3030 -1.9009 O 0 0 -2.5050 0.0287 0.8337 O 0 0 -4.2699 2.3665 -5.2892 H 0 0 0.3904 -1.7236 -3.5663 H 0 0 -0.9033 -0.6723 -8.1149 H 0 0 -2.1088 0.3744 -8.8269 H 0 0 -0.0935 -0.1931 0.7194 H 0 0 -2.3022 -1.9885 0.6063 H 0 0 -1.5317 0.9307 -1.7804 H 0 0 -3.4343 -0.5481 -1.4617 H 0 0 0.0247 -3.0077 -0.4984 H 0 0 1.3808 -2.0971 0.1291 H 0 0 3.1153 -3.4033 2.9220 H 0 0 1.6721 1.7661 2.5608 H 0 0 -2.3646 -0.5584 3.9644 H 0 0 -0.3453 1.5001 2.5235 H 0 0 -1.5780 -2.6645 -1.9042 H 0 0 -2.2025 0.8522 0.4152 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 222 > 7.11012 > -8.25298 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6427 -3.4042 3.4643 N 0 0 -3.7703 -2.3182 2.6655 C 0 0 -2.3905 -3.8031 3.8312 C 0 0 -2.8045 -1.5322 2.1516 N 0 0 -1.3108 -3.0476 3.3490 C 0 0 -1.5918 -1.9591 2.5371 C 0 0 0.0451 -3.1781 3.5273 N 0 0 0.5778 -2.1928 2.8355 C 0 0 -0.3710 -1.4198 2.2216 N 0 0 -2.2086 -4.9067 4.6432 N 0 0 -2.3625 1.5082 -4.4533 P 0 0 -0.9377 1.7367 -3.7378 O 0 0 0.3705 2.5712 -4.1813 P 0 0 1.4493 2.2045 -3.0381 O 0 0 2.1028 0.7980 -2.5839 P 0 0 1.9394 0.7789 1.0968 C 0 0 3 0 0 0 1.1358 -0.3715 0.7428 O 0 0 1.2599 1.4025 2.3102 C 0 0 3 0 0 0 -0.1602 -0.2662 1.3643 C 0 0 3 0 0 0 -0.2001 1.0971 2.0499 C 0 0 3 0 0 0 1.9787 1.7168 -0.1081 C 0 0 2.7587 1.1140 -1.1385 O 0 0 0.8228 -0.1306 -2.2427 O 0 0 3.0484 0.2034 -3.5866 O 0 0 0.9056 1.7750 -5.4821 O 0 0 0.1364 4.0383 -4.3892 O 0 0 -2.0392 0.6072 -5.7547 O 0 0 -3.1118 2.7740 -4.7558 O 0 0 -3.1542 0.4944 -3.4758 O 0 0 -1.0102 1.1466 3.2040 O 0 0 1.6924 0.7358 3.4923 O 0 0 -4.7876 -2.0463 2.4050 H 0 0 1.6381 -1.9991 2.7487 H 0 0 -3.0120 -5.4257 4.9696 H 0 0 -1.2794 -5.1992 4.9140 H 0 0 2.9449 0.4074 1.3229 H 0 0 1.4585 2.4703 2.4401 H 0 0 -0.9119 -0.3244 0.5689 H 0 0 -0.5941 1.8295 1.3341 H 0 0 2.4629 2.6621 0.1548 H 0 0 0.9732 1.9344 -0.4820 H 0 0 0.9657 -1.0827 -2.0552 H 0 0 1.6598 2.1463 -5.9872 H 0 0 -1.5621 -0.2414 -5.6366 H 0 0 -2.7358 -0.3601 -3.2385 H 0 0 -0.8926 2.0237 3.6069 H 0 0 2.6447 0.9059 3.5908 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 223 > 7.14373 > -8.21937 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.0758 -0.1920 1.8287 N 0 0 3.8640 0.2262 1.3945 C 0 0 5.5275 -1.4153 1.4285 C 0 0 2.9934 -0.4103 0.5887 N 0 0 4.6901 -2.1620 0.5845 C 0 0 3.4713 -1.6075 0.2179 C 0 0 4.8485 -3.4022 0.0161 N 0 0 3.7527 -3.5986 -0.6839 C 0 0 2.8843 -2.5399 -0.5949 N 0 0 6.7595 -1.8862 1.8429 N 0 0 -4.5777 5.3883 1.7211 P 0 0 -3.8934 3.9571 1.4258 O 0 0 -4.4893 2.5638 0.8733 P 0 0 -3.2228 1.5652 0.8653 O 0 0 -3.0959 0.0013 0.4885 P 0 0 -0.0880 -0.8821 -1.0498 C 0 0 3 0 0 0 0.6203 -1.9335 -0.3675 O 0 0 0.8820 -0.3561 -2.0925 C 0 0 3 0 0 0 1.6032 -2.4770 -1.2727 C 0 0 3 0 0 0 1.5464 -1.6375 -2.5510 C 0 0 3 0 0 0 -0.5353 0.1758 -0.0530 C 0 0 -1.5503 -0.3703 0.7851 O 0 0 -3.8900 -0.7409 1.6858 O 0 0 -3.5823 -0.3527 -0.8871 O 0 0 -5.3940 2.0205 2.0978 O 0 0 -5.2107 2.6645 -0.4390 O 0 0 -5.2755 5.7720 0.3140 O 0 0 -3.6456 6.4338 2.2584 O 0 0 -5.8325 5.0332 2.6749 O 0 0 2.8000 -1.4142 -3.1656 O 0 0 0.1939 0.2883 -3.1481 O 0 0 3.5545 1.2054 1.7433 H 0 0 3.5345 -4.4793 -1.2728 H 0 0 7.3335 -1.3176 2.4503 H 0 0 7.0921 -2.7929 1.5439 H 0 0 -0.9684 -1.3363 -1.5225 H 0 0 1.6079 0.3476 -1.6708 H 0 0 1.3052 -3.5098 -1.4894 H 0 0 0.9112 -2.1383 -3.2921 H 0 0 0.2893 0.4768 0.5998 H 0 0 -0.9149 1.0668 -0.5639 H 0 0 -3.6295 -0.5550 2.6128 H 0 0 -4.9828 1.9227 2.9828 H 0 0 -5.6713 6.6632 0.2093 H 0 0 -5.6725 4.8690 3.6285 H 0 0 3.3290 -0.8402 -2.5864 H 0 0 0.8472 0.4935 -3.8386 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 224 > 7.16371 > -8.19939 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1357 -3.3771 0.3440 N 0 0 2.0509 -2.1735 -0.2694 C 0 0 1.4679 -3.5612 1.5190 C 0 0 1.3755 -1.0762 0.1203 N 0 0 0.7322 -2.4725 2.0141 C 0 0 0.7335 -1.2954 1.2777 C 0 0 -0.0320 -2.3344 3.1474 N 0 0 -0.4860 -1.1007 3.1033 C 0 0 -0.0547 -0.4297 1.9870 N 0 0 1.5222 -4.7724 2.1835 N 0 0 0.7081 7.1881 1.4816 P 0 0 1.1008 7.4903 -0.0517 O 0 0 1.6522 6.5532 -1.2424 P 0 0 0.4369 5.5443 -1.5787 O 0 0 0.2779 4.4374 -2.7459 P 0 0 0.1292 2.2212 -0.2004 C 0 0 3 0 0 0 -0.6154 1.0812 0.2599 O 0 0 1.3099 2.3209 0.7521 C 0 0 3 0 0 0 -0.3999 0.9476 1.6794 C 0 0 3 0 0 0 0.6727 1.9602 2.0808 C 0 0 3 0 0 0 0.5202 2.0232 -1.6579 C 0 0 1.1389 3.1780 -2.2031 O 0 0 -1.2744 3.9997 -2.6225 O 0 0 0.6809 4.9155 -4.1110 O 0 0 1.6708 7.5535 -2.5137 O 0 0 2.9694 5.8899 -0.9646 O 0 0 -0.3976 6.0135 1.3798 O 0 0 0.2515 8.3878 2.2599 O 0 0 1.9944 6.4398 2.1094 O 0 0 0.0352 3.1075 2.6404 O 0 0 1.9002 3.6012 0.7451 O 0 0 2.6013 -2.0829 -1.1996 H 0 0 -1.1259 -0.6409 3.8444 H 0 0 2.0619 -5.5333 1.7941 H 0 0 1.0285 -4.9035 3.0560 H 0 0 -0.5080 3.1094 -0.1117 H 0 0 2.0739 1.5788 0.4946 H 0 0 -1.3600 1.1537 2.1675 H 0 0 1.3995 1.5960 2.8134 H 0 0 -0.3469 1.7370 -2.2631 H 0 0 1.2262 1.1905 -1.7519 H 0 0 -1.9625 4.5819 -3.0086 H 0 0 0.8474 8.0295 -2.7531 H 0 0 -0.1660 5.1877 0.9045 H 0 0 2.7637 6.9772 2.3945 H 0 0 -0.3822 2.8298 3.4738 H 0 0 2.5566 3.6255 1.4620 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 225 > 7.17759 > -8.18551 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1137 5.8898 -0.9461 N 0 0 -0.6931 5.1378 -0.1606 C 0 0 1.1849 5.2935 -1.5452 C 0 0 -0.5969 3.8275 0.1364 N 0 0 1.3757 3.9247 -1.2994 C 0 0 0.4670 3.2809 -0.4726 C 0 0 2.3375 3.0455 -1.7350 N 0 0 2.0235 1.8926 -1.1831 C 0 0 0.8963 1.9806 -0.4107 N 0 0 2.0378 6.0198 -2.3548 N 0 0 -4.7008 -1.5659 1.1314 P 0 0 -3.3578 -1.9622 0.3311 O 0 0 -2.6922 -3.3931 -0.0034 P 0 0 -1.2723 -3.0195 -0.6641 O 0 0 -0.0413 -3.9146 -1.1936 P 0 0 1.0207 -1.2961 0.4002 C 0 0 3 0 0 0 0.3633 -0.3064 -0.4107 O 0 0 1.8165 -0.5160 1.4353 C 0 0 3 0 0 0 0.2642 0.9160 0.3481 C 0 0 3 0 0 0 0.8726 0.6318 1.7212 C 0 0 3 0 0 0 1.8841 -2.2003 -0.4698 C 0 0 1.1469 -2.8616 -1.4927 O 0 0 0.4365 -4.7453 0.1087 O 0 0 -0.3961 -4.7799 -2.3695 O 0 0 -2.2940 -3.9771 1.4506 O 0 0 -3.5498 -4.3057 -0.8301 O 0 0 -4.3853 -1.9334 2.6723 O 0 0 -5.9542 -2.1850 0.5852 O 0 0 -4.6830 0.0502 1.1162 O 0 0 1.5439 1.7326 2.2997 O 0 0 2.0572 -1.2798 2.6022 O 0 0 -1.5289 5.6627 0.2892 H 0 0 2.5759 0.9720 -1.3097 H 0 0 1.8687 7.0057 -2.5023 H 0 0 2.8318 5.5774 -2.7976 H 0 0 0.2434 -1.8869 0.8965 H 0 0 2.7756 -0.1493 1.0519 H 0 0 -0.7992 1.1645 0.4377 H 0 0 0.0948 0.3056 2.4233 H 0 0 2.6449 -1.6042 -0.9847 H 0 0 2.4073 -2.9499 0.1318 H 0 0 0.6304 -4.2666 0.9423 H 0 0 -1.7400 -3.4278 2.0447 H 0 0 -5.1074 -1.8679 3.3328 H 0 0 -3.8889 0.5186 1.4510 H 0 0 0.8915 2.4444 2.4158 H 0 0 2.6067 -2.0402 2.3473 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 226 > 7.27931 > -8.08379 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9173 -3.8485 -2.5066 N 0 0 2.7402 -3.2065 -2.3217 C 0 0 4.9637 -3.5447 -1.6860 C 0 0 2.4274 -2.2684 -1.4081 N 0 0 4.7400 -2.5746 -0.6960 C 0 0 3.4794 -1.9971 -0.6212 C 0 0 5.5687 -2.0556 0.2686 N 0 0 4.8299 -1.1829 0.9185 C 0 0 3.5544 -1.1087 0.4177 N 0 0 6.1859 -4.1736 -1.8337 N 0 0 -5.9282 3.7910 1.5613 P 0 0 -4.7090 2.8277 1.1330 O 0 0 -3.1209 2.9324 1.3956 P 0 0 -2.4819 1.7050 0.5671 O 0 0 -2.7085 1.1939 -0.9480 P 0 0 0.4054 0.2095 0.0693 C 0 0 3 0 0 0 1.8152 0.3712 -0.1558 O 0 0 0.2714 -1.0343 0.9343 C 0 0 3 0 0 0 2.5207 -0.2374 0.9448 C 0 0 3 0 0 0 1.4737 -0.8955 1.8461 C 0 0 3 0 0 0 -0.3255 0.1285 -1.2629 C 0 0 -1.7182 -0.0775 -1.0818 O 0 0 -4.1721 0.5079 -0.8817 O 0 0 -2.5636 2.2520 -2.0023 O 0 0 -2.6767 4.2345 0.5463 O 0 0 -2.7265 2.9742 2.8432 O 0 0 -7.2281 3.1518 0.8457 O 0 0 -6.0770 3.9766 3.0441 O 0 0 -5.6838 5.1651 0.7477 O 0 0 1.8881 -2.1385 2.3788 O 0 0 -0.9430 -1.0599 1.6616 O 0 0 1.9429 -3.4865 -3.0018 H 0 0 5.1597 -0.5816 1.7549 H 0 0 6.9599 -3.9469 -1.2239 H 0 0 6.3071 -4.8680 -2.5583 H 0 0 0.0509 1.0900 0.6189 H 0 0 0.3318 -1.9574 0.3483 H 0 0 3.0276 0.5698 1.4869 H 0 0 1.2412 -0.2335 2.6895 H 0 0 0.0620 -0.7022 -1.8623 H 0 0 -0.1470 1.0343 -1.8533 H 0 0 -4.5813 0.1869 -1.7132 H 0 0 -2.8923 4.2721 -0.4098 H 0 0 -7.2124 3.0082 -0.1244 H 0 0 -5.5846 5.1272 -0.2272 H 0 0 1.1288 -2.5216 2.8502 H 0 0 -1.0122 -0.2344 2.1707 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 227 > 7.31233 > -8.05077 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3643 4.6186 1.6130 N 0 0 -0.5851 3.2841 1.5573 C 0 0 0.8314 5.1030 1.1702 C 0 0 0.2340 2.3135 1.1113 N 0 0 1.7589 4.1684 0.6830 C 0 0 1.3977 2.8277 0.6865 C 0 0 3.0241 4.3277 0.1733 N 0 0 3.4248 3.1124 -0.1297 C 0 0 2.4760 2.1656 0.1639 N 0 0 1.1039 6.4580 1.2055 N 0 0 -3.9893 -2.7143 -0.3978 P 0 0 -3.5069 -4.2424 -0.5715 O 0 0 -2.0694 -4.9655 -0.4710 P 0 0 -1.6092 -4.7169 1.0562 O 0 0 -0.3805 -3.8683 1.6709 P 0 0 1.2748 -1.0223 0.6056 C 0 0 3 0 0 0 2.1428 0.0213 1.0764 O 0 0 0.7373 -0.5359 -0.7308 C 0 0 3 0 0 0 2.6442 0.7436 -0.0667 C 0 0 3 0 0 0 1.9546 0.1617 -1.3031 C 0 0 3 0 0 0 0.2023 -1.3095 1.6463 C 0 0 -0.6623 -2.3458 1.2081 O 0 0 -0.7025 -3.8599 3.2563 O 0 0 0.9763 -4.4043 1.3162 O 0 0 -2.4535 -6.5361 -0.4796 O 0 0 -1.0678 -4.5618 -1.5118 O 0 0 -2.8648 -1.8330 -1.1506 O 0 0 -5.3921 -2.4598 -0.8687 O 0 0 -3.7439 -2.3966 1.1669 O 0 0 1.6219 1.1140 -2.2942 O 0 0 0.3289 -1.6186 -1.5462 O 0 0 -1.5525 2.9549 1.9213 H 0 0 4.3832 2.8577 -0.5615 H 0 0 0.4088 7.0991 1.5631 H 0 0 1.9912 6.8147 0.8770 H 0 0 1.8785 -1.9266 0.4567 H 0 0 -0.1072 0.1522 -0.6146 H 0 0 3.7229 0.5532 -0.1176 H 0 0 2.6144 -0.5753 -1.7777 H 0 0 -0.4037 -0.4169 1.8352 H 0 0 0.6621 -1.5740 2.6054 H 0 0 -1.5801 -3.5435 3.5589 H 0 0 -2.6766 -6.9656 -1.3327 H 0 0 -3.0228 -0.8742 -1.2831 H 0 0 -2.8494 -2.5303 1.5445 H 0 0 0.9246 1.6929 -1.9429 H 0 0 0.1071 -1.2575 -2.4215 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 228 > 7.31461 > -8.04849 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0667 0.6891 3.6972 N 0 0 -0.9858 0.4768 2.3630 C 0 0 -0.1359 0.1111 4.5095 C 0 0 -0.0832 -0.2524 1.6805 N 0 0 0.8519 -0.6737 3.8944 C 0 0 0.8134 -0.8036 2.5130 C 0 0 1.9084 -1.3785 4.4185 N 0 0 2.5011 -1.9263 3.3799 C 0 0 1.8788 -1.6045 2.2010 N 0 0 -0.1762 0.2995 5.8780 N 0 0 6.3875 -4.9236 -2.5028 P 0 0 5.5747 -5.4813 -3.7786 O 0 0 4.7701 -4.7363 -4.9619 P 0 0 3.6736 -3.8206 -4.2108 O 0 0 2.6692 -2.6892 -4.7766 P 0 0 1.4681 -1.4787 -1.2126 C 0 0 3 0 0 0 2.1717 -0.9931 -0.0556 O 0 0 0.6424 -2.6559 -0.7029 C 0 0 3 0 0 0 2.3101 -2.0686 0.8937 C 0 0 3 0 0 0 1.5163 -3.2663 0.3747 C 0 0 3 0 0 0 2.4855 -1.7683 -2.3148 C 0 0 1.8217 -2.1768 -3.4988 O 0 0 3.6480 -1.4534 -5.1391 O 0 0 1.8191 -3.1477 -5.9270 O 0 0 5.8379 -3.6666 -5.5361 O 0 0 4.2019 -5.6594 -6.0003 O 0 0 5.2412 -4.3003 -1.5496 O 0 0 7.5017 -3.9709 -2.8247 O 0 0 6.8522 -6.2466 -1.7008 O 0 0 2.4123 -4.2167 -0.1937 O 0 0 0.2319 -3.5767 -1.6883 O 0 0 -1.7515 0.9598 1.7656 H 0 0 3.3765 -2.5602 3.4190 H 0 0 -0.9034 0.8740 6.2814 H 0 0 0.5145 -0.1286 6.4794 H 0 0 0.7935 -0.6909 -1.5681 H 0 0 -0.2622 -2.2579 -0.2281 H 0 0 3.3814 -2.2906 0.9698 H 0 0 0.9308 -3.7894 1.1376 H 0 0 3.2029 -2.5314 -2.0024 H 0 0 3.0621 -0.8604 -2.5226 H 0 0 4.2697 -1.1179 -4.4591 H 0 0 6.2537 -3.0312 -4.9154 H 0 0 4.4856 -4.8673 -1.2860 H 0 0 7.6392 -6.7399 -2.0158 H 0 0 2.9736 -4.5523 0.5262 H 0 0 1.0265 -4.0092 -2.0443 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 229 > 7.32102 > -8.04208 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 -0.6230 6.4569 N 0 0 3.6140 -0.3682 5.4198 C 0 0 1.4851 -0.2068 6.3747 C 0 0 3.3448 0.2605 4.2593 N 0 0 1.1018 0.4631 5.2029 C 0 0 2.0604 0.6490 4.2179 C 0 0 -0.0997 1.0033 4.8148 N 0 0 0.1217 1.5068 3.6193 C 0 0 1.4132 1.3129 3.2079 N 0 0 0.5987 -0.4411 7.4089 N 0 0 -4.7256 -2.2546 -0.4468 P 0 0 -3.6195 -1.9152 -1.5712 O 0 0 -3.5335 -0.7137 -2.6447 P 0 0 -2.3672 0.2584 -2.1024 O 0 0 -2.1768 1.0568 -0.7147 P 0 0 0.8176 2.8870 0.2995 C 0 0 3 0 0 0 1.0122 1.5964 0.9102 O 0 0 1.3494 3.9036 1.2977 C 0 0 3 0 0 0 2.0078 1.7181 1.9457 C 0 0 3 0 0 0 2.5235 3.1540 1.8870 C 0 0 3 0 0 0 -0.6553 3.0824 -0.0286 C 0 0 -1.0307 2.1507 -1.0387 O 0 0 -3.5277 1.9386 -0.5978 O 0 0 -1.8971 0.1805 0.4720 O 0 0 -2.8524 -1.4156 -3.9326 O 0 0 -4.8391 -0.0315 -2.9329 O 0 0 -4.0140 -3.3937 0.4531 O 0 0 -6.0706 -2.6489 -0.9846 O 0 0 -4.7483 -0.9690 0.5301 O 0 0 2.9136 3.6836 3.1378 O 0 0 1.7745 5.0950 0.6625 O 0 0 4.6333 -0.7187 5.5413 H 0 0 -0.6160 2.0161 3.0157 H 0 0 0.9147 -0.9260 8.2377 H 0 0 -0.3617 -0.1315 7.3457 H 0 0 1.4025 2.8962 -0.6292 H 0 0 0.6198 4.1627 2.0737 H 0 0 2.8091 1.0054 1.7216 H 0 0 3.3837 3.2236 1.2090 H 0 0 -0.8386 4.0870 -0.4211 H 0 0 -1.2807 2.9386 0.8586 H 0 0 -3.7759 2.5246 -1.3441 H 0 0 -1.9965 -1.8812 -3.8205 H 0 0 -3.1365 -3.2044 0.8484 H 0 0 -5.2384 -0.1676 0.2480 H 0 0 3.6412 3.1326 3.4736 H 0 0 0.9970 5.4928 0.2353 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 230 > 7.33626 > -8.02684 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5712 1.1315 0.6553 N 0 0 2.2320 1.0136 0.4963 C 0 0 4.3584 0.0565 0.3710 C 0 0 1.5182 -0.0535 0.0843 N 0 0 3.7140 -1.1092 -0.0706 C 0 0 2.3300 -1.0879 -0.1843 C 0 0 4.2129 -2.3349 -0.4368 N 0 0 3.1583 -3.0441 -0.7733 C 0 0 1.9924 -2.3345 -0.6363 N 0 0 5.7316 0.1266 0.5110 N 0 0 -1.2041 4.1792 -0.0025 P 0 0 -1.4142 3.8346 1.5611 O 0 0 -1.8976 2.5037 2.3357 P 0 0 -2.9712 1.8449 1.3288 O 0 0 -3.5882 0.3610 1.2079 P 0 0 -1.5224 -2.5203 -0.3752 C 0 0 3 0 0 0 -0.2014 -2.6203 0.1804 O 0 0 -1.3073 -1.7037 -1.6366 C 0 0 3 0 0 0 0.6803 -2.8571 -0.9396 C 0 0 3 0 0 0 -0.0312 -2.3185 -2.1902 C 0 0 3 0 0 0 -2.5055 -1.9472 0.6352 C 0 0 -2.3098 -0.5493 0.8055 O 0 0 -3.8842 -0.0554 2.7421 O 0 0 -4.7651 0.2475 0.2829 O 0 0 -0.6240 1.5156 2.2281 O 0 0 -2.3988 2.7249 3.7324 O 0 0 -0.5391 2.8392 -0.6143 O 0 0 -0.4338 5.4379 -0.2729 O 0 0 -2.7028 4.1544 -0.6073 O 0 0 0.7267 -1.3536 -2.8993 O 0 0 -2.3783 -1.8435 -2.5494 O 0 0 1.6603 1.9032 0.7340 H 0 0 3.1775 -4.0679 -1.1216 H 0 0 6.3137 -0.6699 0.2902 H 0 0 6.1588 0.9858 0.8291 H 0 0 -1.8553 -3.5387 -0.6194 H 0 0 -1.1536 -0.6372 -1.4337 H 0 0 0.7728 -3.9477 -1.0237 H 0 0 -0.2466 -3.1397 -2.8842 H 0 0 -3.5286 -2.1291 0.2900 H 0 0 -2.3749 -2.4242 1.6116 H 0 0 -4.6776 0.3112 3.1870 H 0 0 0.1295 1.6449 2.8425 H 0 0 -0.2198 2.8481 -1.5415 H 0 0 -3.2844 4.9314 -0.4651 H 0 0 0.1634 -1.0077 -3.6127 H 0 0 -3.1773 -1.4945 -2.1191 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 231 > 7.36893 > -7.99417 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3455 -4.5041 1.9862 N 0 0 1.0515 -3.3500 2.0272 C 0 0 -0.9661 -4.4566 1.6132 C 0 0 0.6387 -2.1013 1.7409 N 0 0 -1.4961 -3.1963 1.2948 C 0 0 -0.6536 -2.0966 1.3788 C 0 0 -2.7542 -2.8127 0.8965 N 0 0 -2.6814 -1.5078 0.7453 C 0 0 -1.4287 -1.0252 1.0229 N 0 0 -1.7290 -5.6081 1.5576 N 0 0 5.9632 4.1241 3.3005 P 0 0 5.5747 3.2295 4.5861 O 0 0 4.2693 2.3272 4.8807 P 0 0 4.3593 1.1213 3.8128 O 0 0 3.3625 -0.1138 3.5210 P 0 0 0.8687 1.7037 1.0477 C 0 0 3 0 0 0 0.3072 0.4913 0.4981 O 0 0 -0.2067 2.3061 1.9576 C 0 0 3 0 0 0 -1.0530 0.3710 0.9506 C 0 0 3 0 0 0 -1.1405 1.1481 2.2580 C 0 0 3 0 0 0 2.2289 1.3832 1.6621 C 0 0 2.0762 0.5299 2.7865 O 0 0 4.1248 -0.9506 2.3659 O 0 0 3.0289 -0.9307 4.7365 O 0 0 4.6155 1.6121 6.2884 O 0 0 2.9729 3.0830 4.8700 O 0 0 7.4570 4.6430 3.6366 O 0 0 4.9908 5.2199 2.9746 O 0 0 6.1990 3.0608 2.1074 O 0 0 -0.6490 0.3755 3.3453 O 0 0 0.2859 2.9555 3.1088 O 0 0 2.0881 -3.4458 2.3318 H 0 0 -3.4959 -0.8649 0.4404 H 0 0 -1.3111 -6.4973 1.7954 H 0 0 -2.7009 -5.5702 1.2818 H 0 0 1.0397 2.3817 0.2027 H 0 0 -0.7616 3.0527 1.3753 H 0 0 -1.6781 0.8435 0.1819 H 0 0 -2.1613 1.4592 2.4994 H 0 0 2.7316 2.3024 1.9781 H 0 0 2.8527 0.8774 0.9191 H 0 0 4.4379 -0.4884 1.5602 H 0 0 5.4467 1.0973 6.3662 H 0 0 8.1510 3.9836 3.8497 H 0 0 5.4186 2.6820 1.6495 H 0 0 -0.7330 0.9172 4.1483 H 0 0 0.7710 2.3029 3.6414 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 232 > 7.39142 > -7.97168 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2893 -1.8206 -3.6696 N 0 0 -2.5688 -0.6780 -3.5795 C 0 0 -3.6168 -2.4811 -2.5214 C 0 0 -2.1054 -0.0596 -2.4766 N 0 0 -3.1743 -1.9204 -1.3126 C 0 0 -2.4484 -0.7397 -1.3712 C 0 0 -3.3214 -2.3310 -0.0097 N 0 0 -2.6944 -1.4234 0.7086 C 0 0 -2.1606 -0.4299 -0.0677 N 0 0 -4.3514 -3.6515 -2.5621 N 0 0 2.6086 -0.3891 -2.2565 P 0 0 3.6090 0.7455 -1.6920 O 0 0 3.3021 2.0804 -0.8367 P 0 0 2.7226 1.5416 0.5643 O 0 0 3.3638 0.7581 1.8174 P 0 0 0.1487 0.9090 2.1115 C 0 0 3 0 0 0 -0.1341 0.2315 0.8775 O 0 0 -1.2176 1.1490 2.7275 C 0 0 3 0 0 0 -1.3984 0.7156 0.3862 C 0 0 3 0 0 0 -2.0419 1.5353 1.5104 C 0 0 3 0 0 0 1.0780 0.0644 2.9711 C 0 0 2.2466 -0.3220 2.2560 O 0 0 4.5049 -0.1694 1.1414 O 0 0 3.8693 1.6435 2.9192 O 0 0 4.7703 2.6446 -0.4648 O 0 0 2.4140 3.0692 -1.5344 O 0 0 3.6008 -1.4520 -2.9634 O 0 0 1.5141 0.1180 -3.1498 O 0 0 2.0901 -1.1825 -0.9486 O 0 0 -1.8629 2.9228 1.2271 O 0 0 -1.1843 2.1431 3.7286 O 0 0 -2.3344 -0.1973 -4.5231 H 0 0 -2.6004 -1.4395 1.7853 H 0 0 -4.6528 -4.0226 -3.4528 H 0 0 -4.5902 -4.1391 -1.7094 H 0 0 0.6355 1.8622 1.8746 H 0 0 -1.6068 0.2212 3.1625 H 0 0 -1.1860 1.3440 -0.4863 H 0 0 -3.1135 1.3650 1.6509 H 0 0 0.5802 -0.8654 3.2656 H 0 0 1.3683 0.5949 3.8838 H 0 0 4.2504 -0.7758 0.4136 H 0 0 5.4071 2.0489 -0.0158 H 0 0 4.3324 -1.8388 -2.4373 H 0 0 1.3745 -0.7866 -0.4065 H 0 0 -2.3750 3.1232 0.4250 H 0 0 -2.1034 2.3275 3.9866 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 233 > 7.40571 > -7.95739 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6789 -4.1339 1.8748 N 0 0 1.1197 -2.9766 1.3294 C 0 0 -0.5969 -4.1869 2.3544 C 0 0 0.4613 -1.8119 1.1813 N 0 0 -1.3717 -3.0212 2.2434 C 0 0 -0.7889 -1.9032 1.6613 C 0 0 -2.6656 -2.7534 2.6191 N 0 0 -2.8684 -1.5010 2.2733 C 0 0 -1.7608 -0.9389 1.6892 N 0 0 -1.0921 -5.3454 2.9236 N 0 0 0.5835 -1.3046 -3.0934 P 0 0 0.4436 0.2202 -3.5927 O 0 0 1.4117 1.2049 -4.4270 P 0 0 0.8067 2.6804 -4.1619 O 0 0 0.5865 3.5139 -2.7940 P 0 0 0.2945 1.4649 0.5133 C 0 0 3 0 0 0 -0.7489 0.5375 0.1445 O 0 0 0.1832 1.6242 2.0231 C 0 0 3 0 0 0 -1.7042 0.4364 1.2168 C 0 0 3 0 0 0 -1.2946 1.4346 2.2944 C 0 0 3 0 0 0 0.1337 2.7346 -0.3181 C 0 0 0.3550 2.3747 -1.6761 O 0 0 2.0593 4.0944 -2.4638 O 0 0 -0.4875 4.5597 -2.8738 O 0 0 2.7914 1.1901 -3.5843 O 0 0 1.5664 0.8425 -5.8753 O 0 0 1.0516 -2.1105 -4.4142 O 0 0 -0.6458 -1.8645 -2.4381 O 0 0 1.8984 -1.3246 -2.1551 O 0 0 -1.9920 2.6603 2.0877 O 0 0 0.7042 2.8343 2.5271 O 0 0 2.1405 -2.9909 0.9630 H 0 0 -3.7871 -0.9494 2.4206 H 0 0 -0.5021 -6.1638 2.9866 H 0 0 -2.0377 -5.3823 3.2799 H 0 0 1.2504 0.9964 0.2504 H 0 0 0.7333 0.8031 2.4986 H 0 0 -2.6889 0.6640 0.7919 H 0 0 -1.4958 1.1117 3.3207 H 0 0 0.8646 3.4946 -0.0266 H 0 0 -0.8760 3.1477 -0.2450 H 0 0 2.8183 3.4759 -2.4152 H 0 0 2.7578 1.3524 -2.6177 H 0 0 1.8564 -1.8143 -4.8901 H 0 0 1.8213 -1.0186 -1.2264 H 0 0 -2.9376 2.4844 2.2317 H 0 0 0.1050 3.5530 2.2632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 234 > 7.43307 > -7.93003 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4068 -3.8950 3.1192 N 0 0 -0.6078 -3.1067 2.0378 C 0 0 0.6474 -3.6222 3.9403 C 0 0 0.1076 -2.0426 1.6278 N 0 0 1.4617 -2.5318 3.5965 C 0 0 1.1367 -1.8100 2.4562 C 0 0 2.5802 -2.0088 4.1986 N 0 0 2.9311 -0.9929 3.4407 C 0 0 2.0875 -0.8286 2.3718 N 0 0 0.8921 -4.3965 5.0587 N 0 0 -2.6033 5.5943 0.6368 P 0 0 -3.1406 5.2611 -0.8475 O 0 0 -2.3739 4.7824 -2.1838 P 0 0 -1.9102 3.2704 -1.8696 O 0 0 -1.0244 2.2264 -2.7229 P 0 0 0.7071 0.8704 -0.2666 C 0 0 3 0 0 0 0.9482 0.8221 1.1489 O 0 0 1.5191 -0.2697 -0.8601 C 0 0 3 0 0 0 2.2330 0.2085 1.3681 C 0 0 3 0 0 0 2.7636 -0.2331 0.0033 C 0 0 3 0 0 0 -0.7886 0.7793 -0.5306 C 0 0 -1.0990 0.8285 -1.9144 O 0 0 -1.9394 1.9382 -4.0261 O 0 0 0.3609 2.7052 -3.0476 O 0 0 -3.5703 4.5981 -3.2555 O 0 0 -1.2727 5.6971 -2.6349 O 0 0 -1.7710 4.2758 1.0636 O 0 0 -3.6692 5.9890 1.6174 O 0 0 -1.4503 6.7063 0.4266 O 0 0 3.4349 -1.4775 0.0372 O 0 0 1.8197 -0.0348 -2.2230 O 0 0 -1.4596 -3.3683 1.4197 H 0 0 3.7811 -0.3470 3.6152 H 0 0 0.2833 -5.1745 5.2717 H 0 0 1.6737 -4.1924 5.6663 H 0 0 1.0822 1.8318 -0.6377 H 0 0 1.0067 -1.2337 -0.7819 H 0 0 2.8882 0.9787 1.7925 H 0 0 3.4693 0.5137 -0.3809 H 0 0 -1.3217 1.5752 -0.0002 H 0 0 -1.1871 -0.1603 -0.1333 H 0 0 -2.8599 1.6251 -3.8955 H 0 0 -4.3267 4.0170 -3.0262 H 0 0 -1.0334 3.9754 0.4914 H 0 0 -1.7119 7.6414 0.2893 H 0 0 3.6704 -1.7067 -0.8776 H 0 0 2.4177 -0.7425 -2.5177 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 235 > 7.59085 > -7.77225 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4549 2.9541 -5.8028 N 0 0 0.6260 2.1569 -5.6304 C 0 0 -1.3510 3.0728 -4.7808 C 0 0 0.9709 1.4269 -4.5520 N 0 0 -1.0835 2.3491 -3.6084 C 0 0 0.0652 1.5726 -3.5720 C 0 0 -1.7708 2.2496 -2.4234 N 0 0 -1.0574 1.4295 -1.6816 C 0 0 0.0661 0.9902 -2.3305 N 0 0 -2.4698 3.8744 -4.9083 N 0 0 -2.5682 0.0352 5.1434 P 0 0 -1.2178 -0.4652 4.4165 O 0 0 -0.1022 -1.5427 4.8594 P 0 0 1.0507 -1.4221 3.7380 O 0 0 1.9749 -0.1861 3.2622 P 0 0 0.7705 -0.8924 0.2981 C 0 0 3 0 0 0 1.2157 0.2896 -0.4027 O 0 0 0.0602 -1.7585 -0.7396 C 0 0 3 0 0 0 1.0823 0.0824 -1.8221 C 0 0 3 0 0 0 0.7936 -1.4020 -2.0131 C 0 0 3 0 0 0 1.9833 -1.5445 0.9616 C 0 0 2.6431 -0.6672 1.8708 O 0 0 0.9083 0.9463 2.8191 O 0 0 2.9582 0.2835 4.2953 O 0 0 0.5675 -0.8848 6.1755 O 0 0 -0.6273 -2.9345 5.0606 O 0 0 -3.5095 -1.2783 5.1480 O 0 0 -2.3692 0.6864 6.4799 O 0 0 -3.2563 0.9809 4.0272 O 0 0 0.0400 -1.6841 -3.1748 O 0 0 0.1325 -3.1448 -0.4737 O 0 0 1.3042 2.0996 -6.4748 H 0 0 -1.3105 1.1245 -0.6754 H 0 0 -2.6270 4.3803 -5.7693 H 0 0 -3.1316 3.9609 -4.1488 H 0 0 0.0550 -0.5780 1.0630 H 0 0 -0.9985 -1.4865 -0.8240 H 0 0 2.0300 0.3655 -2.2934 H 0 0 1.7332 -1.9642 -2.0787 H 0 0 2.7297 -1.8131 0.2068 H 0 0 1.7076 -2.4600 1.4937 H 0 0 1.2304 1.8551 2.6393 H 0 0 0.9309 0.0245 6.1191 H 0 0 -3.3369 -1.9822 5.8090 H 0 0 -4.0616 1.4871 4.2669 H 0 0 -0.1860 -2.6296 -3.1531 H 0 0 -0.3111 -3.3013 0.3774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 236 > 7.65264 > -7.71046 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5462 -3.2412 4.3198 N 0 0 1.8896 -2.1244 4.7139 C 0 0 2.7309 -3.4566 2.9851 C 0 0 1.3636 -1.1443 3.9541 N 0 0 2.2191 -2.4908 2.1048 C 0 0 1.5658 -1.3961 2.6515 C 0 0 2.2383 -2.4060 0.7334 N 0 0 1.6126 -1.2829 0.4510 C 0 0 1.1803 -0.6374 1.5787 N 0 0 3.3960 -4.5810 2.5340 N 0 0 -2.8620 8.0988 -1.2128 P 0 0 -1.3878 7.9225 -0.5817 O 0 0 -0.8165 6.8566 0.4865 P 0 0 -0.7138 5.4652 -0.3211 O 0 0 0.1120 5.0242 -1.6348 P 0 0 -0.3480 2.2247 0.1402 C 0 0 3 0 0 0 -0.2990 0.8140 0.4483 O 0 0 0.4319 2.9382 1.2506 C 0 0 3 0 0 0 0.4657 0.6199 1.6479 C 0 0 3 0 0 0 1.3371 1.8581 1.8079 C 0 0 3 0 0 0 0.2453 2.4115 -1.2564 C 0 0 -0.3569 3.5082 -1.9324 O 0 0 -0.5998 5.8626 -2.8207 O 0 0 1.5965 5.2324 -1.5487 O 0 0 0.7249 7.3048 0.6794 O 0 0 -1.5987 6.7763 1.7652 O 0 0 -3.7498 8.6336 0.0282 O 0 0 -3.4192 6.8772 -1.8835 O 0 0 -2.7473 9.3939 -2.1713 O 0 0 2.5077 1.7643 1.0050 O 0 0 -0.4915 3.3449 2.2580 O 0 0 1.7726 -2.0050 5.7856 H 0 0 1.4502 -0.8929 -0.5447 H 0 0 3.7502 -5.2531 3.2007 H 0 0 3.5317 -4.7384 1.5446 H 0 0 -1.4027 2.5236 0.1419 H 0 0 0.9681 3.8232 0.8995 H 0 0 -0.2597 0.5451 2.4676 H 0 0 1.6365 2.0084 2.8499 H 0 0 0.0525 1.5232 -1.8681 H 0 0 1.3320 2.5406 -1.2361 H 0 0 -1.5702 5.7827 -2.9398 H 0 0 1.2979 7.3860 -0.1126 H 0 0 -3.4569 9.4372 0.5082 H 0 0 -2.3504 9.2912 -3.0624 H 0 0 2.9948 2.6002 1.1022 H 0 0 0.0223 3.7566 2.9737 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 237 > 7.67697 > -7.68613 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6349 2.0199 -0.3861 N 0 0 1.3445 1.6278 -0.4887 C 0 0 3.6011 1.0638 -0.2791 C 0 0 0.8440 0.3790 -0.5008 N 0 0 3.1812 -0.2758 -0.2830 C 0 0 1.8216 -0.5339 -0.3958 C 0 0 3.8910 -1.4472 -0.1877 N 0 0 2.9846 -2.3981 -0.2356 C 0 0 1.7119 -1.8989 -0.3712 N 0 0 4.9340 1.4133 -0.1705 N 0 0 -0.4375 1.7763 3.4368 P 0 0 -1.7658 2.5736 2.9841 O 0 0 -2.1984 3.1515 1.5388 P 0 0 -2.5049 1.8170 0.6858 O 0 0 -3.7418 0.7804 0.6811 P 0 0 -1.6535 -2.0632 -0.9892 C 0 0 3 0 0 0 -0.6201 -1.9687 0.0182 O 0 0 -0.9274 -2.3920 -2.2885 C 0 0 3 0 0 0 0.5221 -2.7318 -0.4160 C 0 0 3 0 0 0 0.1535 -3.3233 -1.7775 C 0 0 3 0 0 0 -2.4657 -0.7780 -0.9942 C 0 0 -3.0961 -0.6447 0.2758 O 0 0 -4.0903 0.5856 2.2488 O 0 0 -4.9101 1.2080 -0.1593 O 0 0 -3.6632 3.7822 1.8028 O 0 0 -1.2120 4.0883 0.9065 O 0 0 -0.7242 1.3320 4.9634 O 0 0 0.8365 2.5511 3.2569 O 0 0 -0.4770 0.3830 2.6203 O 0 0 1.2409 -3.4776 -2.6625 O 0 0 -0.3341 -1.2380 -2.8695 O 0 0 0.6178 2.4279 -0.5740 H 0 0 3.1846 -3.4594 -0.1782 H 0 0 5.1961 2.3896 -0.1714 H 0 0 5.6488 0.7027 -0.0914 H 0 0 -2.2902 -2.9045 -0.6863 H 0 0 -1.5702 -2.8602 -3.0400 H 0 0 0.6792 -3.5313 0.3182 H 0 0 -0.2882 -4.3144 -1.6100 H 0 0 -1.8266 0.0943 -1.1567 H 0 0 -3.2386 -0.8070 -1.7685 H 0 0 -3.3782 0.3095 2.8636 H 0 0 -3.7304 4.6595 2.2363 H 0 0 -1.5323 0.8132 5.1634 H 0 0 -1.2605 -0.2003 2.7048 H 0 0 0.8827 -3.7636 -3.5199 H 0 0 -1.0491 -0.6978 -3.2465 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 238 > 7.96775 > -7.39535 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7733 -0.1159 4.9602 N 0 0 -0.1284 0.6697 4.0661 C 0 0 -0.6871 -1.4706 4.8232 C 0 0 0.6204 0.3023 3.0087 N 0 0 0.0735 -1.9581 3.7492 C 0 0 0.6758 -1.0354 2.9076 C 0 0 0.3625 -3.2374 3.3446 N 0 0 1.1269 -3.0969 2.2819 C 0 0 1.3311 -1.7825 1.9595 N 0 0 -1.3236 -2.3145 5.7134 N 0 0 -1.3660 4.8308 -2.6783 P 0 0 -2.2768 3.8834 -3.6102 O 0 0 -3.3315 2.7027 -3.3087 P 0 0 -2.4758 1.5744 -2.5338 O 0 0 -1.2500 0.6502 -3.0329 P 0 0 1.4921 -0.4932 -1.2695 C 0 0 3 0 0 0 1.3185 -0.2974 0.1520 O 0 0 2.7297 -1.3670 -1.4136 C 0 0 3 0 0 0 2.1348 -1.2403 0.8781 C 0 0 3 0 0 0 2.6624 -2.2231 -0.1642 C 0 0 3 0 0 0 0.2253 -1.1498 -1.8138 C 0 0 -0.8542 -0.2228 -1.7313 O 0 0 -1.9649 -0.4185 -4.0141 O 0 0 -0.1179 1.4110 -3.6605 O 0 0 -4.2880 3.3004 -2.1511 O 0 0 -4.0649 2.1977 -4.5174 O 0 0 -2.4176 5.8668 -2.0190 O 0 0 -0.2270 5.4996 -3.3921 O 0 0 -0.9157 3.9074 -1.4314 O 0 0 3.9250 -2.7585 0.1790 O 0 0 3.8935 -0.5405 -1.4045 O 0 0 -0.2296 1.7379 4.2242 H 0 0 1.5517 -3.9177 1.7211 H 0 0 -1.8585 -1.9244 6.4772 H 0 0 -1.2542 -3.3182 5.6130 H 0 0 1.6320 0.4988 -1.7115 H 0 0 2.7572 -1.9527 -2.3366 H 0 0 2.9549 -0.6911 1.3579 H 0 0 1.9650 -3.0497 -0.3402 H 0 0 -0.0632 -2.0218 -1.2190 H 0 0 0.3594 -1.4679 -2.8530 H 0 0 -2.7255 -0.9368 -3.6752 H 0 0 -3.8884 3.5717 -1.2978 H 0 0 -3.1830 5.5196 -1.5149 H 0 0 -0.1672 3.2846 -1.5496 H 0 0 3.8305 -3.2116 1.0337 H 0 0 3.8513 0.0475 -0.6319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 239 > 8.18675 > -7.17635 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0376 -1.6201 6.1252 N 0 0 0.7425 -2.5326 5.4986 C 0 0 -0.5408 -0.5788 5.4002 C 0 0 1.1184 -2.5732 4.2061 N 0 0 -0.2060 -0.5282 4.0379 C 0 0 0.6062 -1.5322 3.5314 C 0 0 -0.5419 0.3645 3.0485 N 0 0 0.0507 -0.0868 1.9633 C 0 0 0.7646 -1.2296 2.2048 N 0 0 -1.3441 0.3764 5.9944 N 0 0 6.1936 -8.2914 -0.2447 P 0 0 5.4654 -7.1783 0.6668 O 0 0 4.2928 -6.1195 0.3382 P 0 0 4.7892 -5.3554 -0.9919 O 0 0 4.0236 -4.3885 -2.0313 P 0 0 1.8047 -1.4022 -1.0136 C 0 0 3 0 0 0 2.1921 -1.1043 0.3391 O 0 0 0.5425 -2.2494 -0.9092 C 0 0 3 0 0 0 1.5276 -2.0081 1.2432 C 0 0 3 0 0 0 0.6634 -2.9602 0.4218 C 0 0 3 0 0 0 2.9962 -1.9905 -1.7685 C 0 0 3.4902 -3.1586 -1.1303 O 0 0 5.2354 -3.7495 -2.8918 O 0 0 2.9707 -5.0725 -2.8545 O 0 0 3.0753 -7.0473 -0.1820 O 0 0 3.9407 -5.2167 1.4845 O 0 0 7.0588 -7.4244 -1.3002 O 0 0 5.2740 -9.2933 -0.8796 O 0 0 7.3213 -8.9357 0.7159 O 0 0 1.3309 -4.2058 0.2644 O 0 0 0.3240 -3.1130 -2.0030 O 0 0 1.1139 -3.3381 6.1230 H 0 0 -0.0057 0.3718 0.9855 H 0 0 -1.5640 0.3041 6.9786 H 0 0 -1.7162 1.1459 5.4543 H 0 0 1.5554 -0.4511 -1.4995 H 0 0 -0.3145 -1.5669 -0.8534 H 0 0 2.3117 -2.5341 1.7990 H 0 0 -0.3146 -3.1754 0.8648 H 0 0 3.8180 -1.2668 -1.7773 H 0 0 2.7241 -2.2072 -2.8070 H 0 0 5.9658 -3.2991 -2.4169 H 0 0 3.2355 -7.6678 -0.9246 H 0 0 7.6936 -6.7593 -0.9587 H 0 0 7.0536 -9.6131 1.3728 H 0 0 1.4381 -4.5942 1.1496 H 0 0 0.9952 -3.8157 -1.9683 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 240 > 8.27435 > -7.08875 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4071 -2.1318 -2.1313 N 0 0 0.1524 -1.6078 -1.0161 C 0 0 -1.6377 -1.6873 -2.5163 C 0 0 -0.3431 -0.6696 -0.1874 N 0 0 -2.2435 -0.7055 -1.7168 C 0 0 -1.5528 -0.2589 -0.5984 C 0 0 -3.4532 -0.0638 -1.8276 N 0 0 -3.5007 0.7542 -0.7988 C 0 0 -2.3717 0.6759 -0.0237 N 0 0 -2.2502 -2.1923 -3.6477 N 0 0 1.9218 8.6258 5.8118 P 0 0 1.4695 7.1022 5.5394 O 0 0 0.7748 6.0136 6.5067 P 0 0 0.7287 4.6655 5.6232 O 0 0 0.2234 3.1741 5.9745 P 0 0 -0.2394 1.4184 2.5391 C 0 0 3 0 0 0 -0.7665 1.8276 1.2647 O 0 0 -1.1646 0.3034 3.0164 C 0 0 3 0 0 0 -2.1554 1.4544 1.1848 C 0 0 3 0 0 0 -2.5181 0.7069 2.4656 C 0 0 3 0 0 0 -0.1320 2.6441 3.4426 C 0 0 0.5375 2.3061 4.6476 O 0 0 1.3227 2.6403 7.0334 O 0 0 -1.1941 3.0909 6.4626 O 0 0 1.9126 5.7081 7.6134 O 0 0 -0.5491 6.4364 7.0735 O 0 0 2.4121 9.1412 4.3599 O 0 0 2.9400 8.7985 6.9007 O 0 0 0.5434 9.4346 6.0469 O 0 0 -3.1736 1.5985 3.3632 O 0 0 -1.1594 0.1001 4.4116 O 0 0 1.1309 -1.9971 -0.7567 H 0 0 -4.3199 1.4202 -0.5639 H 0 0 -1.7806 -2.8998 -4.1961 H 0 0 -3.1623 -1.8621 -3.9324 H 0 0 0.7681 1.0140 2.3856 H 0 0 -0.8539 -0.6328 2.5372 H 0 0 -2.7292 2.3822 1.0738 H 0 0 -3.1813 -0.1517 2.3192 H 0 0 -1.1154 3.0747 3.6564 H 0 0 0.4455 3.4272 2.9383 H 0 0 2.2704 2.6611 6.7818 H 0 0 2.8053 5.4345 7.3129 H 0 0 1.7969 9.0690 3.5995 H 0 0 0.1044 9.3787 6.9223 H 0 0 -4.0141 1.8612 2.9506 H 0 0 -1.8542 -0.5484 4.6164 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 241 > 8.48781 > -6.87529 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7834 -3.6875 1.8344 N 0 0 2.1940 -2.4034 1.7157 C 0 0 0.4473 -3.9399 1.9422 C 0 0 1.4504 -1.2818 1.6892 N 0 0 -0.4178 -2.8348 1.9141 C 0 0 0.1433 -1.5715 1.7872 C 0 0 -1.7871 -2.7515 1.9919 N 0 0 -2.0556 -1.4666 1.9106 C 0 0 -0.9199 -0.7084 1.7838 N 0 0 -0.0206 -5.2342 2.0707 N 0 0 1.0514 -1.7527 5.9690 P 0 0 1.5208 -0.2111 6.0449 O 0 0 2.9705 0.4569 6.2773 P 0 0 3.7369 0.2844 4.8711 O 0 0 3.8204 1.1484 3.5132 P 0 0 0.6382 2.4901 1.6221 C 0 0 3 0 0 0 0.3075 1.1941 1.0816 O 0 0 -0.4453 2.8216 2.6494 C 0 0 3 0 0 0 -0.9151 0.7377 1.6863 C 0 0 3 0 0 0 -1.0391 1.4754 3.0128 C 0 0 3 0 0 0 2.0936 2.4810 2.0829 C 0 0 2.2998 1.5885 3.1728 O 0 0 4.5270 2.5239 3.9905 O 0 0 4.5407 0.4511 2.3946 O 0 0 2.6458 2.0375 6.3683 O 0 0 3.7164 -0.0865 7.4615 O 0 0 2.1351 -2.4482 4.9930 O 0 0 -0.3747 -1.9592 5.5486 O 0 0 1.4112 -2.3695 7.4183 O 0 0 -0.2562 0.8402 4.0122 O 0 0 0.0011 3.5687 3.7591 O 0 0 3.2661 -2.2607 1.6355 H 0 0 -3.0439 -1.0279 1.9400 H 0 0 0.6351 -6.0034 2.0871 H 0 0 -1.0113 -5.4192 2.1503 H 0 0 0.5649 3.2035 0.7921 H 0 0 -1.2199 3.4144 2.1465 H 0 0 -1.7266 1.0237 1.0050 H 0 0 -2.0701 1.5322 3.3748 H 0 0 2.4013 3.4840 2.3952 H 0 0 2.7329 2.1641 1.2516 H 0 0 4.1326 3.0285 4.7331 H 0 0 2.1343 2.4587 5.6461 H 0 0 3.0882 -2.3759 5.2125 H 0 0 0.8032 -2.2011 8.1692 H 0 0 -0.3868 1.3309 4.8413 H 0 0 0.6713 3.0426 4.2254 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 242 > 8.67145 > -6.69165 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3296 3.2670 -6.3091 N 0 0 0.6360 3.2597 -5.3599 C 0 0 -1.4279 2.4769 -6.1321 C 0 0 0.6814 2.5591 -4.2102 N 0 0 -1.4784 1.7037 -4.9626 C 0 0 -0.4168 1.7991 -4.0753 C 0 0 -2.4208 0.8208 -4.4937 N 0 0 -1.9442 0.3882 -3.3457 C 0 0 -0.7332 0.9525 -3.0448 N 0 0 -2.4392 2.4486 -7.0732 N 0 0 1.7498 1.2311 6.9353 P 0 0 0.7168 0.4338 5.9887 O 0 0 0.8879 -0.9165 5.1218 P 0 0 -0.4807 -1.0229 4.2756 O 0 0 -0.9607 -2.0059 3.0891 P 0 0 -0.6444 -0.7092 -0.1381 C 0 0 3 0 0 0 -0.8011 0.5975 -0.7260 O 0 0 0.0614 -1.5603 -1.1916 C 0 0 3 0 0 0 0.0770 0.7165 -1.8623 C 0 0 3 0 0 0 0.9378 -0.5437 -1.8887 C 0 0 3 0 0 0 0.0953 -0.5413 1.1886 C 0 0 0.1205 -1.7641 1.9102 O 0 0 -0.5740 -3.4777 3.6370 O 0 0 -2.3961 -1.8524 2.6789 O 0 0 1.9987 -0.5160 4.0180 O 0 0 1.2245 -2.1356 5.9303 O 0 0 0.8698 2.4101 7.6027 O 0 0 2.9847 1.7170 6.2321 O 0 0 2.0461 0.2313 8.1693 O 0 0 1.3045 -0.9667 -3.1869 O 0 0 0.8287 -2.6214 -0.6609 O 0 0 1.4861 3.9051 -5.5527 H 0 0 -2.4338 -0.3269 -2.6989 H 0 0 -2.3656 3.0214 -7.9026 H 0 0 -3.2513 1.8608 -6.9428 H 0 0 -1.6397 -1.1227 0.0586 H 0 0 -0.6593 -1.9870 -1.8990 H 0 0 0.6968 1.6070 -1.7089 H 0 0 1.8598 -0.3916 -1.3144 H 0 0 -0.3779 0.2428 1.7919 H 0 0 1.1281 -0.2165 1.0265 H 0 0 -1.1586 -3.9048 4.2987 H 0 0 1.8525 0.2817 3.4665 H 0 0 0.0519 2.1736 8.0894 H 0 0 1.2915 -0.1149 8.6916 H 0 0 1.8251 -0.2513 -3.5904 H 0 0 0.2292 -3.1829 -0.1401 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 243 > 8.70246 > -6.66064 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7291 0.4117 0.2915 N 0 0 -2.7746 0.1089 -0.6184 C 0 0 -3.3631 0.5706 1.5958 C 0 0 -1.4548 -0.0693 -0.4246 N 0 0 -2.0035 0.4046 1.9040 C 0 0 -1.1330 0.0933 0.8683 C 0 0 -1.3262 0.4954 3.0950 N 0 0 -0.0714 0.2447 2.7925 C 0 0 0.0996 -0.0153 1.4545 N 0 0 -4.3019 0.8811 2.5620 N 0 0 4.6576 -4.7501 -3.6826 P 0 0 5.8792 -4.5931 -2.6402 O 0 0 6.1227 -3.5602 -1.4234 P 0 0 5.9384 -2.1141 -2.1157 O 0 0 5.6008 -0.6535 -1.5169 P 0 0 1.6637 -1.0098 -1.3908 C 0 0 3 0 0 0 1.3835 0.1149 -0.5291 O 0 0 1.5312 -2.2640 -0.5331 C 0 0 3 0 0 0 1.3871 -0.3076 0.8466 C 0 0 3 0 0 0 1.8340 -1.7670 0.8650 C 0 0 3 0 0 0 3.0424 -0.8051 -2.0183 C 0 0 4.0636 -0.7807 -1.0294 O 0 0 6.4304 -0.6166 -0.1293 O 0 0 5.8917 0.4855 -2.4499 O 0 0 4.7959 -3.7256 -0.5163 O 0 0 7.4148 -3.7400 -0.6825 O 0 0 4.7629 -3.4293 -4.6094 O 0 0 3.3090 -4.9553 -3.0564 O 0 0 5.1174 -5.9363 -4.6781 O 0 0 1.2473 -2.5445 1.8866 O 0 0 0.2008 -2.7691 -0.6161 O 0 0 -3.1210 -0.0059 -1.6397 H 0 0 0.7531 0.2330 3.4927 H 0 0 -5.2720 0.9904 2.2997 H 0 0 -4.0285 0.9961 3.5285 H 0 0 0.9147 -0.9965 -2.1907 H 0 0 2.1896 -3.0771 -0.8480 H 0 0 2.1187 0.3181 1.3724 H 0 0 2.9191 -1.7867 1.0211 H 0 0 3.0680 0.1525 -2.5493 H 0 0 3.2546 -1.6096 -2.7298 H 0 0 6.4623 0.2210 0.3800 H 0 0 4.7226 -4.4999 0.0812 H 0 0 5.6104 -3.2361 -5.0635 H 0 0 5.0211 -6.8670 -4.3840 H 0 0 1.5228 -3.4665 1.7474 H 0 0 -0.4182 -2.0405 -0.4496 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 244 > 8.74404 > -6.61906 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3380 -3.2725 4.1269 N 0 0 -4.6416 -2.6101 2.9857 C 0 0 -3.0290 -3.5474 4.3960 C 0 0 -3.8100 -2.1587 2.0265 N 0 0 -2.0788 -3.1186 3.4560 C 0 0 -2.5353 -2.4517 2.3285 C 0 0 -0.7099 -3.2316 3.4279 N 0 0 -0.3404 -2.6452 2.3089 C 0 0 -1.4091 -2.1606 1.6031 N 0 0 -2.6689 -4.2196 5.5488 N 0 0 2.5707 3.5769 -2.1467 P 0 0 1.8304 2.5218 -3.1152 O 0 0 0.7569 2.7096 -4.3038 P 0 0 0.4195 1.2135 -4.7975 O 0 0 -0.5305 0.0273 -4.2619 P 0 0 0.7028 -0.9452 -0.6522 C 0 0 3 0 0 0 -0.3000 -1.9647 -0.4689 O 0 0 0.3143 0.2092 0.2665 C 0 0 3 0 0 0 -1.3812 -1.4528 0.3322 C 0 0 3 0 0 0 -1.1773 0.0491 0.4789 C 0 0 3 0 0 0 0.8556 -0.6558 -2.1445 C 0 0 -0.3113 -0.0370 -2.6630 O 0 0 -2.0193 0.6441 -4.4057 O 0 0 -0.3517 -1.2785 -4.9825 O 0 0 -0.5802 3.1937 -3.5354 O 0 0 1.2089 3.6322 -5.3989 O 0 0 3.2502 4.6340 -3.1644 O 0 0 3.5332 2.9636 -1.1716 O 0 0 1.3819 4.4293 -1.4614 O 0 0 -1.9050 0.7270 -0.5400 O 0 0 0.6867 1.4859 -0.2029 O 0 0 -5.6967 -2.4177 2.8237 H 0 0 0.6809 -2.5457 1.9678 H 0 0 -3.3838 -4.5123 6.2009 H 0 0 -1.6984 -4.4226 5.7465 H 0 0 1.6527 -1.3726 -0.3088 H 0 0 0.8169 0.0568 1.2296 H 0 0 -2.3106 -1.6988 -0.1936 H 0 0 -1.5066 0.4592 1.4391 H 0 0 1.0209 -1.5954 -2.6823 H 0 0 1.7113 0.0013 -2.3220 H 0 0 -2.2271 1.4998 -3.9750 H 0 0 -0.9038 2.6713 -2.7711 H 0 0 2.6832 5.0861 -3.8248 H 0 0 0.9014 4.0426 -0.6987 H 0 0 -2.8502 0.5618 -0.3817 H 0 0 0.1609 1.6759 -0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 245 > 8.75571 > -6.60739 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0495 -1.7901 0.4435 N 0 0 6.3245 -1.5095 -0.6638 C 0 0 6.3898 -2.0214 1.6141 C 0 0 4.9878 -1.4212 -0.7939 N 0 0 4.9877 -1.9553 1.5844 C 0 0 4.3725 -1.6604 0.3747 C 0 0 4.0533 -2.1304 2.5747 N 0 0 2.8941 -1.9426 1.9840 C 0 0 3.0292 -1.6679 0.6441 N 0 0 7.0860 -2.3058 2.7738 N 0 0 -0.2570 5.0911 -0.9947 P 0 0 -0.6263 3.8621 -1.9718 O 0 0 -1.0495 2.3344 -1.6712 P 0 0 -1.1017 1.6376 -3.1255 O 0 0 -1.3242 0.1073 -3.5884 P 0 0 2.2161 -1.3242 -2.5772 C 0 0 3 0 0 0 2.3344 -0.5801 -1.3421 O 0 0 1.8786 -2.7621 -2.1939 C 0 0 3 0 0 0 1.9042 -1.3960 -0.2374 C 0 0 3 0 0 0 1.2082 -2.6088 -0.8459 C 0 0 3 0 0 0 1.1798 -0.6293 -3.4601 C 0 0 -0.1230 -0.7276 -2.9011 O 0 0 -2.6266 -0.3573 -2.7493 O 0 0 -1.4553 -0.0792 -5.0728 O 0 0 0.2706 1.7033 -0.9860 O 0 0 -2.3029 2.1829 -0.8591 O 0 0 -1.5023 5.1607 0.0344 O 0 0 0.0286 6.3872 -1.6960 O 0 0 0.9568 4.5516 -0.0752 O 0 0 1.2551 -3.7840 -0.0666 O 0 0 3.0963 -3.4920 -2.0605 O 0 0 6.8988 -1.3320 -1.5666 H 0 0 1.9280 -1.9947 2.4675 H 0 0 8.0960 -2.3446 2.7536 H 0 0 6.5968 -2.4796 3.6414 H 0 0 3.1890 -1.2642 -3.0784 H 0 0 1.2646 -3.2835 -2.9340 H 0 0 1.1951 -0.8035 0.3531 H 0 0 0.1524 -2.3619 -1.0073 H 0 0 1.1643 -1.0909 -4.4527 H 0 0 1.4315 0.4312 -3.5675 H 0 0 -2.6189 -0.2645 -1.7730 H 0 0 1.1295 1.7744 -1.4541 H 0 0 -1.7411 4.3569 0.5434 H 0 0 1.8660 4.5509 -0.4429 H 0 0 0.8064 -3.5953 0.7751 H 0 0 2.8707 -4.3643 -1.6946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 246 > 8.8929 > -6.4702 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5172 2.6206 -6.1982 N 0 0 1.5100 2.1268 -5.4211 C 0 0 -0.7738 2.4716 -5.7830 C 0 0 1.4159 1.4800 -4.2428 N 0 0 -0.9818 1.8073 -4.5643 C 0 0 0.1317 1.3551 -3.8718 C 0 0 -2.1326 1.4954 -3.8831 N 0 0 -1.7299 0.8632 -2.8014 C 0 0 -0.3659 0.7505 -2.7451 N 0 0 -1.8228 2.9571 -6.5410 N 0 0 2.1948 0.7493 5.4751 P 0 0 0.7171 0.4916 4.8834 O 0 0 -0.7354 0.4345 5.5852 P 0 0 -1.7214 -0.0291 4.3950 O 0 0 -1.6211 -1.1622 3.2501 P 0 0 -0.7210 -1.1313 -0.0646 C 0 0 3 0 0 0 -0.2847 0.1932 -0.4550 O 0 0 -0.4574 -2.0341 -1.2681 C 0 0 3 0 0 0 0.4294 0.1135 -1.7052 C 0 0 3 0 0 0 0.7299 -1.3642 -1.9242 C 0 0 3 0 0 0 0.0114 -1.5187 1.2195 C 0 0 -0.4118 -0.6764 2.2908 O 0 0 -1.0146 -2.4432 4.0304 O 0 0 -2.9200 -1.4307 2.5460 O 0 0 -0.6444 -0.8709 6.5350 O 0 0 -1.1426 1.6940 6.2916 O 0 0 2.3738 -0.3952 6.6032 O 0 0 3.2873 0.7665 4.4457 O 0 0 2.0724 2.1087 6.3392 O 0 0 0.8730 -1.7185 -3.2841 O 0 0 -0.2050 -3.3858 -0.9392 O 0 0 2.5160 2.2726 -5.7996 H 0 0 -2.3836 0.4687 -2.0357 H 0 0 -2.7783 2.8454 -6.2302 H 0 0 -1.6323 3.4290 -7.4143 H 0 0 -1.7961 -1.0699 0.1328 H 0 0 -1.3179 -2.0242 -1.9472 H 0 0 1.3502 0.6990 -1.6070 H 0 0 1.6568 -1.6390 -1.4059 H 0 0 -0.1761 -2.5619 1.4912 H 0 0 1.0915 -1.3769 1.1132 H 0 0 -0.1773 -2.3407 4.5308 H 0 0 -1.3847 -1.0611 7.1496 H 0 0 1.7065 -0.4630 7.3189 H 0 0 2.0895 2.9708 5.8716 H 0 0 0.9514 -2.6867 -3.3266 H 0 0 0.6575 -3.4405 -0.4945 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 247 > 8.93159 > -6.43151 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3813 3.9692 -1.7867 N 0 0 2.9864 2.7698 -1.9552 C 0 0 1.0194 4.0113 -1.7158 C 0 0 2.4237 1.5517 -2.0707 N 0 0 0.3355 2.7907 -1.8239 C 0 0 1.0861 1.6384 -1.9961 C 0 0 -1.0025 2.4899 -1.7865 N 0 0 -1.0646 1.1817 -1.9232 C 0 0 0.1724 0.6132 -2.0572 N 0 0 0.3557 5.2112 -1.5413 N 0 0 -3.0140 -0.6731 2.7192 P 0 0 -2.0499 -0.0789 3.8690 O 0 0 -0.5061 0.3937 3.8553 P 0 0 0.2573 -0.7967 3.0772 O 0 0 1.7884 -0.9281 2.5815 P 0 0 0.1321 -1.6334 -0.0540 C 0 0 3 0 0 0 1.1662 -1.1825 -0.9592 O 0 0 -1.0560 -2.0640 -0.9263 C 0 0 3 0 0 0 0.5259 -0.7890 -2.1861 C 0 0 3 0 0 0 -0.5550 -1.8471 -2.3441 C 0 0 3 0 0 0 0.7080 -2.6909 0.8777 C 0 0 1.8289 -2.2331 1.6285 O 0 0 1.9749 0.3043 1.5494 O 0 0 2.8089 -0.9486 3.6827 O 0 0 -0.5019 1.6117 2.7916 O 0 0 0.0521 0.7379 5.2045 O 0 0 -4.4803 -0.5899 3.3958 O 0 0 -2.6403 -2.0347 2.2138 O 0 0 -3.0580 0.4925 1.6011 O 0 0 -1.5661 -1.5003 -3.2641 O 0 0 -1.4147 -3.4234 -0.7335 O 0 0 4.0697 2.7953 -2.0024 H 0 0 -1.9838 0.6142 -1.9214 H 0 0 -0.6534 5.2388 -1.4860 H 0 0 0.8848 6.0694 -1.4680 H 0 0 -0.1676 -0.7503 0.5197 H 0 0 -1.9416 -1.4621 -0.6973 H 0 0 1.2473 -0.8516 -3.0091 H 0 0 -0.0918 -2.7748 -2.7055 H 0 0 1.0659 -3.5467 0.2955 H 0 0 -0.0485 -3.0551 1.5794 H 0 0 2.2031 1.1895 1.9044 H 0 0 0.3086 2.1553 2.6959 H 0 0 -5.2409 -0.9977 2.9295 H 0 0 -2.2933 0.5988 0.9961 H 0 0 -2.2475 -2.1928 -3.2269 H 0 0 -2.1308 -3.6286 -1.3584 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 248 > 9.1773 > -6.1858 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1964 4.0371 -0.7632 N 0 0 1.3440 3.3205 -0.7171 C 0 0 -0.9265 3.4432 -1.2606 C 0 0 1.5588 2.0487 -1.1049 N 0 0 -0.8089 2.1132 -1.6925 C 0 0 0.4305 1.5018 -1.5848 C 0 0 -1.7281 1.2433 -2.2226 N 0 0 -1.0667 0.1221 -2.4191 C 0 0 0.2474 0.2221 -2.0509 N 0 0 -2.1229 4.1324 -1.3252 N 0 0 -0.6134 3.0911 3.6091 P 0 0 -0.5170 1.4799 3.6414 O 0 0 -0.1861 0.4022 2.4852 P 0 0 -0.3276 -1.0189 3.2424 O 0 0 -0.3826 -2.5194 2.6434 P 0 0 0.4586 -2.4058 -0.5699 C 0 0 3 0 0 0 1.3837 -1.3023 -0.7060 O 0 0 0.2763 -2.9941 -1.9734 C 0 0 3 0 0 0 1.2708 -0.8066 -2.0510 C 0 0 3 0 0 0 1.0890 -2.0743 -2.8738 C 0 0 3 0 0 0 0.9565 -3.3415 0.5223 C 0 0 0.9692 -2.6450 1.7655 O 0 0 -0.0772 -3.4430 3.9353 O 0 0 -1.6663 -2.8529 1.9391 O 0 0 -1.4936 0.4601 1.5368 O 0 0 1.1212 0.6193 1.7830 O 0 0 -1.6433 3.3988 2.4015 O 0 0 -0.9708 3.7411 4.9133 O 0 0 0.8109 3.5525 2.9984 O 0 0 0.5005 -1.8520 -4.1375 O 0 0 0.7411 -4.3317 -2.0876 O 0 0 2.2045 3.8417 -0.3118 H 0 0 -1.5040 -0.7834 -2.8142 H 0 0 -2.1669 5.0892 -1.0020 H 0 0 -2.9543 3.6891 -1.6918 H 0 0 -0.4874 -1.9506 -0.2558 H 0 0 -0.7835 -3.0110 -2.2473 H 0 0 2.2088 -0.3123 -2.3294 H 0 0 2.0768 -2.5181 -3.0527 H 0 0 1.9872 -3.6536 0.3276 H 0 0 0.3300 -4.2345 0.6122 H 0 0 0.7270 -3.2619 4.4668 H 0 0 -1.4924 -0.0400 0.6936 H 0 0 -2.6056 3.3004 2.5627 H 0 0 1.5948 3.5712 3.5875 H 0 0 0.3533 -2.7209 -4.5485 H 0 0 1.6901 -4.3452 -1.8773 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 249 > 9.25592 > -6.10718 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2773 4.5425 -1.4760 N 0 0 1.4448 3.8604 -1.4080 C 0 0 -0.8647 3.8577 -1.7731 C 0 0 1.6640 2.5452 -1.5980 N 0 0 -0.7444 2.4761 -1.9872 C 0 0 0.5168 1.9102 -1.8862 C 0 0 -1.6777 1.5163 -2.2865 N 0 0 -1.0016 0.3886 -2.3538 C 0 0 0.3350 0.5690 -2.1257 N 0 0 -2.0817 4.5083 -1.8495 N 0 0 0.0715 2.0925 2.6804 P 0 0 -0.4991 1.1038 3.8251 O 0 0 -1.3295 -0.2756 3.7041 P 0 0 -0.3245 -1.2873 2.9532 O 0 0 -0.5377 -2.7802 2.3785 P 0 0 0.9342 -1.5862 -0.1123 C 0 0 3 0 0 0 1.7745 -0.5620 -0.6894 O 0 0 0.4759 -2.4868 -1.2669 C 0 0 3 0 0 0 1.3939 -0.4222 -2.0697 C 0 0 3 0 0 0 1.1304 -1.8613 -2.4886 C 0 0 3 0 0 0 1.6808 -2.2408 1.0415 C 0 0 0.8987 -3.1885 1.7543 O 0 0 -0.6215 -3.6881 3.7141 O 0 0 -1.6988 -2.9473 1.4422 O 0 0 -1.3673 -0.8308 5.2214 O 0 0 -2.6766 -0.1359 3.0570 O 0 0 -1.2645 2.6411 1.9560 O 0 0 1.0866 1.4718 1.7675 O 0 0 0.5950 3.3675 3.5239 O 0 0 0.3711 -1.9826 -3.6712 O 0 0 0.9076 -3.8304 -1.1176 O 0 0 2.3200 4.4542 -1.1677 H 0 0 -1.4455 -0.5752 -2.5565 H 0 0 -2.1267 5.5048 -1.6857 H 0 0 -2.9269 3.9981 -2.0677 H 0 0 0.0526 -1.0629 0.2761 H 0 0 -0.6167 -2.5040 -1.3365 H 0 0 2.2354 -0.0086 -2.6377 H 0 0 2.0939 -2.3558 -2.6708 H 0 0 2.0381 -1.4798 1.7447 H 0 0 2.5805 -2.7476 0.6747 H 0 0 -1.4651 -3.7176 4.2137 H 0 0 -0.5216 -0.9445 5.7050 H 0 0 -1.1741 3.2083 1.1612 H 0 0 1.0776 4.0806 3.0543 H 0 0 0.1893 -2.9280 -3.8074 H 0 0 0.6296 -4.3170 -1.9122 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 250 > 9.88066 > -5.48244 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4313 3.7258 -1.0261 N 0 0 2.7267 3.1777 -0.0083 C 0 0 4.0148 2.8969 -1.9389 C 0 0 2.5028 1.8761 0.2560 N 0 0 3.8377 1.5168 -1.7546 C 0 0 3.0917 1.0962 -0.6651 C 0 0 4.2802 0.4377 -2.4756 N 0 0 3.8124 -0.6166 -1.8400 C 0 0 3.0806 -0.2789 -0.7359 N 0 0 4.7480 3.4078 -2.9936 N 0 0 -5.6742 2.9122 1.3218 P 0 0 -4.9084 1.5574 1.7464 O 0 0 -4.2927 0.3480 0.8735 P 0 0 -3.6730 -0.6371 1.9941 O 0 0 -2.8814 -2.0367 1.8409 P 0 0 0.3434 -2.1550 -0.3508 C 0 0 3 0 0 0 0.9867 -0.9190 0.0390 O 0 0 1.4589 -3.1395 -0.6802 C 0 0 3 0 0 0 2.4016 -1.1320 0.2205 C 0 0 3 0 0 0 2.5847 -2.6484 0.2057 C 0 0 3 0 0 0 -0.5336 -2.6124 0.8114 C 0 0 -1.5649 -1.6480 0.9904 O 0 0 -2.3225 -2.3085 3.3339 O 0 0 -3.7025 -3.1552 1.2678 O 0 0 -5.5959 -0.4538 0.3531 O 0 0 -3.3277 0.7583 -0.1998 O 0 0 -6.8874 2.4001 0.3839 O 0 0 -6.0964 3.7949 2.4587 O 0 0 -4.6694 3.6142 0.2673 O 0 0 3.8604 -3.1154 -0.1609 O 0 0 1.8103 -3.0103 -2.0530 O 0 0 2.2834 3.8831 0.6861 H 0 0 3.9860 -1.6351 -2.1546 H 0 0 4.8646 4.4079 -3.0857 H 0 0 5.1840 2.7906 -3.6654 H 0 0 -0.2814 -1.9241 -1.2212 H 0 0 1.2014 -4.1881 -0.5039 H 0 0 2.6821 -0.7487 1.2096 H 0 0 2.3887 -3.0196 1.2205 H 0 0 0.0316 -2.6723 1.7467 H 0 0 -0.9820 -3.5877 0.5956 H 0 0 -1.7971 -1.6088 3.7765 H 0 0 -6.1017 -0.0916 -0.4051 H 0 0 -7.6974 2.0445 0.8077 H 0 0 -3.8961 4.1113 0.6089 H 0 0 4.5090 -2.6857 0.4225 H 0 0 1.0379 -3.2791 -2.5789 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 251 > 10.16673 > -5.19637 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.6601 3.5069 4.1899 N 0 0 -3.7829 3.6020 3.1635 C 0 0 -4.6279 2.3932 4.9770 C 0 0 -2.8370 2.7238 2.7805 N 0 0 -3.6738 1.4130 4.6607 C 0 0 -2.8366 1.6439 3.5773 C 0 0 -3.3883 0.2028 5.2451 N 0 0 -2.3986 -0.2929 4.5348 C 0 0 -2.0286 0.5407 3.5101 N 0 0 -5.5026 2.2492 6.0378 N 0 0 1.4890 5.3446 -1.3520 P 0 0 0.6639 5.0979 -2.7137 O 0 0 -0.5775 4.1338 -3.0740 P 0 0 -0.2067 2.7068 -2.4177 O 0 0 -0.9995 1.3004 -2.4305 P 0 0 -0.2934 1.5993 0.7624 C 0 0 3 0 0 0 -1.3277 0.7331 1.2663 O 0 0 0.4679 2.0713 1.9964 C 0 0 3 0 0 0 -0.9552 0.2544 2.5722 C 0 0 3 0 0 0 0.3761 0.8971 2.9507 C 0 0 3 0 0 0 0.5271 0.8436 -0.2812 C 0 0 -0.2753 0.3459 -1.3478 O 0 0 -2.4297 1.6478 -1.7594 O 0 0 -1.1247 0.6803 -3.7934 O 0 0 -1.7736 4.6828 -2.1345 O 0 0 -0.9148 4.0811 -4.5358 O 0 0 2.3917 6.6512 -1.6506 O 0 0 2.2801 4.1569 -0.8858 O 0 0 0.3990 5.8718 -0.2827 O 0 0 1.4154 -0.0471 2.7106 O 0 0 1.7860 2.5078 1.7509 O 0 0 -3.8527 4.5079 2.5712 H 0 0 -1.9116 -1.2420 4.7138 H 0 0 -6.1759 2.9772 6.2342 H 0 0 -5.4772 1.4222 6.6190 H 0 0 -0.7761 2.4565 0.2845 H 0 0 -0.0793 2.9140 2.4349 H 0 0 -0.8769 -0.8373 2.5019 H 0 0 0.4430 1.1944 4.0021 H 0 0 1.0031 -0.0349 0.1636 H 0 0 1.3196 1.4705 -0.7002 H 0 0 -2.4722 2.0651 -0.8743 H 0 0 -1.6263 4.7410 -1.1665 H 0 0 1.9509 7.4740 -1.9517 H 0 0 -0.1398 6.6607 -0.5049 H 0 0 2.2511 0.3656 2.9877 H 0 0 2.3034 1.7533 1.4238 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 252 > 10.26563 > -5.09747 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3774 3.7274 -0.9781 N 0 0 2.5909 2.8740 0.0502 C 0 0 2.0265 3.2136 -2.1921 C 0 0 2.5004 1.5306 0.0617 N 0 0 1.9079 1.8182 -2.2863 C 0 0 2.1465 1.0660 -1.1474 C 0 0 1.5888 1.0009 -3.3401 N 0 0 1.6312 -0.2220 -2.8529 C 0 0 1.9347 -0.2430 -1.5196 N 0 0 1.7997 4.0443 -3.2734 N 0 0 -1.4932 2.3690 1.4044 P 0 0 -2.9161 1.6769 1.0940 O 0 0 -3.7290 0.5075 1.8536 P 0 0 -2.7940 -0.7951 1.6993 O 0 0 -2.8754 -2.2779 2.3260 P 0 0 -0.0026 -1.7864 0.3979 C 0 0 3 0 0 0 1.2660 -1.1093 0.5359 O 0 0 0.1168 -2.7442 -0.7893 C 0 0 3 0 0 0 2.0749 -1.3800 -0.6270 C 0 0 3 0 0 0 1.6121 -2.7755 -1.0335 C 0 0 3 0 0 0 -0.3095 -2.4777 1.7205 C 0 0 -1.6072 -3.0551 1.6840 O 0 0 -2.4616 -2.0650 3.8752 O 0 0 -4.1879 -2.9775 2.1248 O 0 0 -3.6002 0.8958 3.4172 O 0 0 -5.1390 0.3198 1.3745 O 0 0 -1.1794 3.2723 0.1027 O 0 0 -0.3972 1.4060 1.7582 O 0 0 -1.8042 3.4578 2.5566 O 0 0 1.9840 -3.2037 -2.3203 O 0 0 -0.5752 -2.1855 -1.9003 O 0 0 2.8691 3.3348 0.9913 H 0 0 1.4407 -1.1104 -3.4366 H 0 0 1.8942 5.0445 -3.1632 H 0 0 1.5328 3.6615 -4.1705 H 0 0 -0.7601 -1.0230 0.1914 H 0 0 -0.3087 -3.7352 -0.6073 H 0 0 3.1312 -1.3967 -0.3321 H 0 0 2.0406 -3.4889 -0.3161 H 0 0 -0.2245 -1.7710 2.5535 H 0 0 0.4161 -3.2738 1.9201 H 0 0 -3.1330 -1.7153 4.4990 H 0 0 -2.7076 1.0288 3.8011 H 0 0 -1.8390 3.9390 -0.1838 H 0 0 -2.4957 4.1343 2.3960 H 0 0 2.9495 -3.1141 -2.3917 H 0 0 -0.3940 -2.7534 -2.6686 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 253 > 10.66443 > -4.69867 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3318 4.1897 -1.9082 N 0 0 -0.2688 3.7626 -1.1864 C 0 0 -1.9082 3.3293 -2.7969 C 0 0 0.3373 2.5605 -1.2119 N 0 0 -1.3483 2.0468 -2.9004 C 0 0 -0.2591 1.7468 -2.0979 C 0 0 -1.6856 0.9647 -3.6734 N 0 0 -0.8282 0.0226 -3.3396 C 0 0 0.0619 0.4421 -2.3904 N 0 0 -3.0008 3.7151 -3.5503 N 0 0 1.4742 1.5238 3.5625 P 0 0 -0.0498 1.4331 4.0778 O 0 0 -1.3021 0.5125 3.6501 P 0 0 -0.8669 -0.9979 4.0220 O 0 0 -0.5752 -2.2631 3.0599 P 0 0 0.2483 -1.9182 -0.2577 C 0 0 3 0 0 0 0.6732 -0.5407 -0.3868 O 0 0 0.5164 -2.5952 -1.6016 C 0 0 3 0 0 0 1.1193 -0.3014 -1.7318 C 0 0 3 0 0 0 1.5352 -1.6753 -2.2399 C 0 0 3 0 0 0 0.9724 -2.5145 0.9445 C 0 0 0.6234 -1.7628 2.1018 O 0 0 0.1404 -3.3258 4.0457 O 0 0 -1.7920 -2.7898 2.3552 O 0 0 -2.4135 0.8639 4.7709 O 0 0 -1.7694 0.7047 2.2362 O 0 0 1.3509 1.5135 1.9506 O 0 0 2.2500 2.6883 4.1066 O 0 0 2.1237 0.0843 3.8999 O 0 0 1.5893 -1.7946 -3.6439 O 0 0 1.0144 -3.9138 -1.4716 O 0 0 0.1487 4.4866 -0.4950 H 0 0 -0.8268 -0.9729 -3.7590 H 0 0 -3.4290 3.0734 -4.2039 H 0 0 -3.3822 4.6444 -3.4377 H 0 0 -0.8294 -1.8911 -0.0615 H 0 0 -0.4031 -2.6508 -2.1935 H 0 0 1.9898 0.3649 -1.7060 H 0 0 2.5307 -1.9283 -1.8517 H 0 0 2.0574 -2.4316 0.8265 H 0 0 0.7152 -3.5676 1.0965 H 0 0 0.9282 -3.0406 4.5557 H 0 0 -2.1790 0.7632 5.7179 H 0 0 0.8786 0.7725 1.5144 H 0 0 2.4365 -0.0930 4.8124 H 0 0 2.2033 -1.1157 -3.9717 H 0 0 1.2323 -4.2317 -2.3645 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 254 > 10.81264 > -4.55046 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2486 -3.3594 -1.1210 N 0 0 -2.1485 -2.0276 -1.3440 C 0 0 -1.7313 -3.8687 0.0334 C 0 0 -1.5883 -1.0833 -0.5642 N 0 0 -1.1211 -2.9647 0.9158 C 0 0 -1.0847 -1.6246 0.5565 C 0 0 -0.5294 -3.1548 2.1399 N 0 0 -0.1526 -1.9553 2.5255 C 0 0 -0.4407 -0.9933 1.5903 N 0 0 -1.8178 -5.2183 0.3157 N 0 0 -2.1321 5.7940 2.3508 P 0 0 -0.5559 5.9124 2.6556 O 0 0 0.7463 6.2033 1.7527 P 0 0 0.4737 5.4509 0.3517 O 0 0 1.4579 5.1329 -0.8884 P 0 0 0.5558 2.3266 0.6373 C 0 0 3 0 0 0 -0.1640 1.0838 0.4795 O 0 0 1.1509 2.3051 2.0501 C 0 0 3 0 0 0 -0.2132 0.4280 1.7604 C 0 0 3 0 0 0 1.0912 0.8377 2.4323 C 0 0 3 0 0 0 1.5241 2.4893 -0.5268 C 0 0 2.1950 3.7408 -0.5206 O 0 0 0.4422 4.7814 -2.0965 O 0 0 2.4011 6.2596 -1.2031 O 0 0 0.6087 7.7691 1.3710 O 0 0 2.0467 5.8518 2.4147 O 0 0 -2.4311 6.9580 1.2697 O 0 0 -3.0126 5.8487 3.5654 O 0 0 -2.2965 4.4390 1.4864 O 0 0 2.1825 0.1358 1.8422 O 0 0 2.4442 2.8531 2.1753 O 0 0 -2.5789 -1.6760 -2.2753 H 0 0 0.3296 -1.7271 3.4660 H 0 0 -2.2723 -5.8385 -0.3401 H 0 0 -1.4387 -5.5900 1.1758 H 0 0 -0.1942 3.1187 0.5856 H 0 0 0.4869 2.8727 2.7138 H 0 0 -1.0813 0.8219 2.3043 H 0 0 1.1065 0.6645 3.5123 H 0 0 1.0083 2.3499 -1.4828 H 0 0 2.2858 1.7022 -0.4963 H 0 0 -0.2672 4.1199 -1.9544 H 0 0 -0.2115 8.0859 0.9374 H 0 0 -1.9557 6.9407 0.4117 H 0 0 -2.3212 3.5783 1.9562 H 0 0 2.9884 0.4038 2.3158 H 0 0 3.0455 2.3559 1.5962 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 9 > 255 > 13.58183 > -1.78127 > BEST > 255 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2075 -2.1014 2.6886 N 0 0 -1.2064 -0.8165 2.2647 C 0 0 -0.2116 -2.9309 2.2640 C 0 0 -0.3328 -0.2024 1.4459 N 0 0 0.7556 -2.3842 1.4061 C 0 0 0.6299 -1.0486 1.0496 C 0 0 1.8619 -2.9421 0.8129 N 0 0 2.3961 -1.9701 0.1062 C 0 0 1.6851 -0.8018 0.2130 N 0 0 -0.1696 -4.2519 2.6686 N 0 0 -1.1333 -2.1283 -2.3488 P 0 0 -2.1587 -1.6625 -1.1959 O 0 0 -3.1595 -0.4036 -1.0759 P 0 0 -2.2031 0.8929 -1.1573 O 0 0 -2.5449 2.4678 -1.2446 P 0 0 1.0382 2.5392 -0.4227 C 0 0 2 0 0 0 0.8374 1.1594 -0.7763 O 0 0 2.0611 2.5239 0.7072 C 0 0 2 0 0 0 2.0365 0.4307 -0.4729 C 0 0 1 0 0 0 2.9497 1.3512 0.3385 C 0 0 1 0 0 0 -0.3043 3.1644 -0.0746 C 0 0 -1.1075 3.2092 -1.2516 O 0 0 -3.0645 2.6559 -2.7644 O 0 0 -3.5032 2.9606 -0.1990 O 0 0 -3.9436 -0.3888 -2.4893 O 0 0 -4.0562 -0.4358 0.1276 O 0 0 -2.0637 -2.7482 -3.5149 O 0 0 -0.1750 -1.0722 -2.8161 O 0 0 -0.4189 -3.4346 -1.7189 O 0 0 4.0262 1.7959 -0.4839 O 0 0 1.4275 2.2636 1.9534 O 0 0 -2.0203 -0.2012 2.6325 H 0 0 3.2886 -2.0512 -0.4993 H 0 0 -0.8852 -4.6083 3.2872 H 0 0 0.5699 -4.8648 2.3529 H 0 0 1.4582 3.0232 -1.3134 H 0 0 2.5893 3.4798 0.7796 H 0 0 2.4910 0.1419 -1.4284 H 0 0 3.3909 0.8537 1.2082 H 0 0 -0.1743 4.1915 0.2795 H 0 0 -0.8246 2.5900 0.6988 H 0 0 -2.4893 2.3573 -3.5006 H 0 0 -3.4250 -0.3263 -3.3191 H 0 0 -2.4989 -2.1424 -4.1513 H 0 0 -0.9793 -4.1742 -1.4013 H 0 0 3.6536 2.2272 -1.2715 H 0 0 2.1234 2.2189 2.6311 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 1 > 0 > -15.12629 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3830 -3.9945 3.1809 N 0 0 3.2077 -3.3245 2.3413 C 0 0 1.1017 -3.5504 3.3334 C 0 0 2.9461 -2.2335 1.5962 N 0 0 0.7264 -2.4154 2.5976 C 0 0 1.6781 -1.8318 1.7746 C 0 0 -0.4600 -1.7258 2.5260 N 0 0 -0.2347 -0.7425 1.6805 C 0 0 1.0445 -0.7653 1.1932 N 0 0 0.2233 -4.1997 4.1806 N 0 0 -1.4489 -1.7307 -2.3248 P 0 0 -2.1961 -0.7723 -1.2631 O 0 0 -3.5317 0.1259 -1.3848 P 0 0 -3.2959 1.0643 -2.6727 O 0 0 -2.5746 2.4920 -2.8788 P 0 0 0.6764 2.0464 -0.7383 C 0 0 2 0 0 0 0.6301 0.6098 -0.6680 O 0 0 1.2754 2.5016 0.5872 C 0 0 2 0 0 0 1.6449 0.1582 0.2445 C 0 0 1 0 0 0 2.2599 1.3928 0.9040 C 0 0 1 0 0 0 -0.7208 2.5699 -1.0300 C 0 0 -1.0537 2.2565 -2.3794 O 0 0 -2.4117 2.5794 -4.4862 O 0 0 -3.2826 3.6640 -2.2639 O 0 0 -4.6472 -0.9287 -1.8946 O 0 0 -3.9130 0.8592 -0.1319 O 0 0 -0.1781 -2.3268 -1.5259 O 0 0 -2.3205 -2.7738 -2.9616 O 0 0 -0.7771 -0.7008 -3.3742 O 0 0 3.5224 1.6738 0.3047 O 0 0 0.2742 2.5523 1.5960 O 0 0 4.2139 -3.7212 2.2594 H 0 0 -0.9599 0.0045 1.3887 H 0 0 0.5328 -5.0135 4.6942 H 0 0 -0.7255 -3.8683 4.2913 H 0 0 1.3526 2.2899 -1.5674 H 0 0 1.7317 3.4925 0.4987 H 0 0 2.3781 -0.4088 -0.3408 H 0 0 2.4321 1.2609 1.9771 H 0 0 -0.7580 3.6575 -0.9143 H 0 0 -1.4618 2.1073 -0.3719 H 0 0 -3.1882 2.8381 -5.0268 H 0 0 -4.4725 -1.4466 -2.7091 H 0 0 -0.3156 -3.0720 -0.9033 H 0 0 -0.1839 0.0019 -3.0326 H 0 0 3.3965 1.7576 -0.6556 H 0 0 0.7112 2.8018 2.4281 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 2 > 0.25569 > -14.8706 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6324 -2.4348 2.0736 N 0 0 -1.5407 -1.1559 1.6417 C 0 0 -0.4871 -3.1630 2.2083 C 0 0 -0.4399 -0.4601 1.3019 N 0 0 0.7203 -2.5229 1.8874 C 0 0 0.6638 -1.2060 1.4529 C 0 0 2.0201 -2.9659 1.9210 N 0 0 2.7401 -1.9413 1.5184 C 0 0 1.9649 -0.8507 1.2184 N 0 0 -0.5287 -4.4736 2.6454 N 0 0 -0.8717 -2.2644 -2.2201 P 0 0 -1.5940 -0.8939 -1.7738 O 0 0 -3.1480 -0.4624 -1.7452 P 0 0 -3.1526 1.0555 -1.1958 O 0 0 -2.2030 2.3278 -1.4924 P 0 0 1.5651 2.2115 -0.4151 C 0 0 2 0 0 0 1.7635 0.7884 -0.4479 O 0 0 1.4335 2.5720 1.0624 C 0 0 2 0 0 0 2.4799 0.4192 0.7400 C 0 0 1 0 0 0 2.3574 1.5728 1.7398 C 0 0 1 0 0 0 0.4032 2.5842 -1.3262 C 0 0 -0.7499 1.8226 -0.9974 O 0 0 -2.0811 2.3479 -3.1049 O 0 0 -2.6635 3.6172 -0.8782 O 0 0 -3.5270 -0.3055 -3.3093 O 0 0 -4.0432 -1.3986 -0.9868 O 0 0 0.6983 -1.8798 -2.2283 O 0 0 -1.2156 -3.4757 -1.4051 O 0 0 -1.2191 -2.3893 -3.7941 O 0 0 3.6420 2.1588 1.9416 O 0 0 0.1055 2.3882 1.5282 O 0 0 -2.4807 -0.6221 1.5555 H 0 0 3.8175 -1.9316 1.4238 H 0 0 -1.4188 -4.8986 2.8668 H 0 0 0.3214 -5.0115 2.7457 H 0 0 2.4818 2.6680 -0.8107 H 0 0 1.7105 3.6169 1.2361 H 0 0 3.5241 0.2532 0.4473 H 0 0 1.9954 1.2489 2.7208 H 0 0 0.6590 2.3486 -2.3644 H 0 0 0.1827 3.6539 -1.2517 H 0 0 -2.8219 2.7184 -3.6302 H 0 0 -2.9815 0.2850 -3.8711 H 0 0 1.1866 -1.8579 -1.3786 H 0 0 -2.1074 -2.7106 -4.0582 H 0 0 3.9728 2.4725 1.0828 H 0 0 0.0972 2.5928 2.4787 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 3 > 0.600399999999999 > -14.52589 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1461 -1.6216 4.6463 N 0 0 -0.2849 -0.7734 3.6842 C 0 0 1.4188 -2.1059 4.5693 C 0 0 0.3821 -0.3121 2.6103 N 0 0 2.2006 -1.6835 3.4822 C 0 0 1.6277 -0.8094 2.5682 C 0 0 3.4926 -1.9821 3.1233 N 0 0 3.7028 -1.3068 2.0147 C 0 0 2.6025 -0.5801 1.6342 N 0 0 1.9038 -2.9768 5.5271 N 0 0 -3.5872 -1.0650 -5.4924 P 0 0 -3.7829 -1.6234 -3.9913 O 0 0 -2.9587 -1.3218 -2.6356 P 0 0 -3.2767 0.2341 -2.3424 O 0 0 -2.8987 1.1636 -1.0762 P 0 0 0.8987 1.7240 -0.2958 C 0 0 2 0 0 0 1.1988 0.3416 -0.0256 O 0 0 1.7980 2.5230 0.6405 C 0 0 2 0 0 0 2.5542 0.2556 0.4449 C 0 0 1 0 0 0 3.0575 1.6816 0.6766 C 0 0 1 0 0 0 -0.5945 1.9520 -0.1225 C 0 0 -1.2840 1.2324 -1.1399 O 0 0 -3.3675 2.6352 -1.5549 O 0 0 -3.4831 0.7053 0.2279 O 0 0 -3.8136 -2.1019 -1.5071 O 0 0 -1.5033 -1.6819 -2.6890 O 0 0 -4.6679 -1.9075 -6.3504 O 0 0 -3.6841 0.4235 -5.6508 O 0 0 -2.1769 -1.7045 -5.9571 O 0 0 3.8970 2.0642 -0.4101 O 0 0 1.2633 2.5912 1.9561 O 0 0 -1.3039 -0.4190 3.7944 H 0 0 4.6234 -1.3023 1.4467 H 0 0 1.3074 -3.2595 6.2926 H 0 0 2.8462 -3.3377 5.4664 H 0 0 1.1867 1.8986 -1.3407 H 0 0 1.9644 3.5419 0.2768 H 0 0 3.1315 -0.2646 -0.3288 H 0 0 3.6287 1.7991 1.6035 H 0 0 -0.8395 3.0142 -0.2189 H 0 0 -0.9410 1.5842 0.8481 H 0 0 -3.3248 3.3778 -0.9156 H 0 0 -3.4655 -2.1378 -0.5909 H 0 0 -5.6113 -1.6410 -6.3175 H 0 0 -1.3445 -1.2995 -5.6329 H 0 0 4.6797 1.4874 -0.3891 H 0 0 0.4951 3.1865 1.9315 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 4 > 0.754479999999999 > -14.37181 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3335 -2.5455 2.2116 N 0 0 -1.4144 -1.2707 1.7663 C 0 0 -0.1131 -3.1537 2.2358 C 0 0 -0.4275 -0.4728 1.3197 N 0 0 0.9868 -2.4016 1.7936 C 0 0 0.7565 -1.1025 1.3623 C 0 0 2.3206 -2.7153 1.6957 N 0 0 2.8911 -1.6317 1.2160 C 0 0 1.9859 -0.6246 0.9948 N 0 0 0.0195 -4.4566 2.6772 N 0 0 -2.6862 -2.8946 -1.4767 P 0 0 -2.8363 -1.2892 -1.4409 O 0 0 -2.2691 -0.1308 -2.4099 P 0 0 -2.7382 1.2458 -1.7117 O 0 0 -2.3201 2.7863 -1.9536 P 0 0 0.9930 2.5584 0.0941 C 0 0 2 0 0 0 1.2369 1.1959 -0.3000 O 0 0 1.4948 2.6652 1.5298 C 0 0 2 0 0 0 2.3378 0.6837 0.4659 C 0 0 1 0 0 0 2.6760 1.7143 1.5441 C 0 0 1 0 0 0 -0.4825 2.8729 -0.1003 C 0 0 -0.7712 2.8836 -1.4964 O 0 0 -2.2437 2.9150 -3.5638 O 0 0 -3.2315 3.7856 -1.3009 O 0 0 -0.6741 -0.1707 -2.1568 O 0 0 -2.6706 -0.2675 -3.8499 O 0 0 -1.0985 -3.1713 -1.5852 O 0 0 -3.3646 -3.6143 -0.3476 O 0 0 -3.2364 -3.3046 -2.9409 O 0 0 3.8654 2.4104 1.1780 O 0 0 0.5060 2.2066 2.4430 O 0 0 -2.4084 -0.8367 1.7661 H 0 0 3.9467 -1.5163 1.0102 H 0 0 -0.7978 -4.9655 2.9854 H 0 0 0.9247 -4.9064 2.6923 H 0 0 1.6029 3.1814 -0.5720 H 0 0 1.7500 3.6984 1.7856 H 0 0 3.1720 0.5289 -0.2291 H 0 0 2.8545 1.2613 2.5246 H 0 0 -0.7269 3.8592 0.3060 H 0 0 -1.1152 2.1180 0.3771 H 0 0 -1.6669 2.2982 -4.0627 H 0 0 -0.3385 -0.0859 -1.2392 H 0 0 -0.5515 -3.1241 -0.7729 H 0 0 -2.8356 -2.8855 -3.7320 H 0 0 3.7341 2.8019 0.2979 H 0 0 0.8888 2.2534 3.3356 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 5 > 0.781499999999999 > -14.34479 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9181 -2.9730 0.2100 N 0 0 2.0718 -1.6782 -0.1493 C 0 0 1.1264 -3.2640 1.2815 C 0 0 1.5317 -0.5808 0.4119 N 0 0 0.5182 -2.1846 1.9416 C 0 0 0.7571 -0.9059 1.4571 C 0 0 -0.3171 -2.1422 3.0309 N 0 0 -0.5891 -0.8673 3.2015 C 0 0 0.0296 -0.0754 2.2666 N 0 0 0.9361 -4.5714 1.6872 N 0 0 -2.5965 -2.0529 -0.6130 P 0 0 -1.5034 -1.1205 -1.3539 O 0 0 -0.9541 -1.1899 -2.8724 P 0 0 0.3996 -0.3195 -2.8914 O 0 0 0.7061 1.2594 -2.7949 P 0 0 0.5799 3.0479 0.7172 C 0 0 2 0 0 0 1.0100 1.9760 1.5864 O 0 0 -0.9331 3.1601 0.8811 C 0 0 2 0 0 0 -0.1476 1.3645 2.1792 C 0 0 1 0 0 0 -1.3337 1.7702 1.3209 C 0 0 1 0 0 0 1.0921 2.7771 -0.6961 C 0 0 0.5099 1.5926 -1.2253 O 0 0 2.3095 1.3184 -3.0063 O 0 0 -0.0836 2.1252 -3.7318 O 0 0 -0.4091 -2.7077 -3.0014 O 0 0 -1.9593 -0.8076 -3.9194 O 0 0 -3.9391 -1.9062 -1.5004 O 0 0 -2.1652 -3.4713 -0.3785 O 0 0 -2.9623 -1.2442 0.7367 O 0 0 -2.5459 1.7815 2.0541 O 0 0 -1.5946 3.5546 -0.3046 O 0 0 2.7132 -1.5024 -1.0060 H 0 0 -1.2316 -0.4598 3.9705 H 0 0 1.3867 -5.3224 1.1823 H 0 0 0.3448 -4.7845 2.4790 H 0 0 1.0568 3.9669 1.0775 H 0 0 -1.1720 3.8960 1.6588 H 0 0 -0.2334 1.7394 3.2069 H 0 0 -1.4730 1.1133 0.4565 H 0 0 2.1773 2.6320 -0.6710 H 0 0 0.8653 3.6195 -1.3578 H 0 0 2.6692 1.2405 -3.9154 H 0 0 0.2505 -3.0299 -2.3509 H 0 0 -4.0217 -2.4315 -2.3246 H 0 0 -3.3074 -0.3294 0.6624 H 0 0 -2.4304 2.3609 2.8265 H 0 0 -2.5509 3.5127 -0.1332 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 6 > 0.867529999999999 > -14.25876 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2476 -4.1624 2.2264 N 0 0 2.0387 -3.5381 1.3222 C 0 0 0.2095 -3.4694 2.7777 C 0 0 1.9542 -2.2765 0.8581 N 0 0 0.0345 -2.1409 2.3610 C 0 0 0.9216 -1.6325 1.4238 C 0 0 -0.8941 -1.1906 2.7114 N 0 0 -0.5818 -0.1281 2.0004 C 0 0 0.5104 -0.3451 1.2037 N 0 0 -0.6272 -4.0636 3.7036 N 0 0 -1.8244 -2.4769 -1.5128 P 0 0 -1.6782 -0.9149 -1.8827 O 0 0 -1.3059 -0.1555 -3.2573 P 0 0 -1.1309 1.3792 -2.7932 O 0 0 -2.1897 2.4558 -2.2259 P 0 0 0.5098 2.7558 -0.3462 C 0 0 2 0 0 0 0.0918 1.3802 -0.3227 O 0 0 1.3849 2.9098 0.8923 C 0 0 2 0 0 0 1.1281 0.5985 0.2900 C 0 0 1 0 0 0 2.0964 1.5704 0.9667 C 0 0 1 0 0 0 -0.7198 3.6544 -0.3874 C 0 0 -1.2851 3.6878 -1.6975 O 0 0 -2.8670 3.0434 -3.5720 O 0 0 -3.1729 1.9085 -1.2317 O 0 0 0.2152 -0.6184 -3.5490 O 0 0 -2.2628 -0.3658 -4.3929 O 0 0 -0.3875 -3.1293 -1.8577 O 0 0 -2.3104 -2.7508 -0.1195 O 0 0 -2.7884 -3.0641 -2.6706 O 0 0 3.3135 1.6209 0.2264 O 0 0 0.5761 3.0829 2.0497 O 0 0 2.8480 -4.1362 0.9175 H 0 0 -1.1112 0.8145 2.0238 H 0 0 -0.4701 -5.0245 3.9749 H 0 0 -1.3965 -3.5483 4.1094 H 0 0 1.1055 2.8868 -1.2582 H 0 0 2.0571 3.7689 0.8034 H 0 0 1.6110 0.0187 -0.5051 H 0 0 2.3514 1.2739 1.9892 H 0 0 -0.4429 4.6843 -0.1416 H 0 0 -1.4896 3.3255 0.3184 H 0 0 -2.2855 3.4060 -4.2736 H 0 0 0.3747 -1.5113 -3.9223 H 0 0 0.3470 -3.0243 -1.2166 H 0 0 -2.5338 -2.9372 -3.6092 H 0 0 3.1062 1.8695 -0.6903 H 0 0 1.1716 3.1289 2.8171 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 7 > 0.985279999999999 > -14.14101 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 0 0 999 V2000 -1.4636 -2.0880 2.0817 N 0 0 -1.3803 -0.7513 1.8905 C 0 0 -0.3821 -2.8607 1.7771 C 0 0 -0.3442 -0.0317 1.4209 N 0 0 0.7564 -2.2034 1.2856 C 0 0 0.6996 -0.8246 1.1388 C 0 0 1.9847 -2.6811 0.8986 N 0 0 2.6624 -1.6169 0.5266 C 0 0 1.9267 -0.4666 0.6493 N 0 0 -0.4210 -4.2317 1.9474 N 0 0 -2.7931 -2.9910 -1.6710 P 0 0 -2.2500 -1.4820 -1.5029 O 0 0 -1.4643 -0.5150 -2.5279 P 0 0 -1.1152 0.7988 -1.6639 O 0 0 -2.0468 1.9546 -1.0352 P 0 0 1.4041 2.8652 -0.2901 C 0 0 2 0 0 0 1.4435 1.4612 -0.5884 O 0 0 1.6488 2.9607 1.2138 C 0 0 2 0 0 0 2.4009 0.8569 0.2923 C 0 0 1 0 0 0 2.6087 1.8087 1.4745 C 0 0 1 0 0 0 0.1231 3.4726 -0.8535 C 0 0 -1.0396 2.9352 -0.2382 O 0 0 -2.5267 2.8105 -2.3209 O 0 0 -3.1817 1.4377 -0.1980 O 0 0 -0.0275 -1.2344 -2.7054 O 0 0 -2.1869 -0.2438 -3.8150 O 0 0 -3.4149 -3.3699 -0.2293 O 0 0 -3.7306 -3.2010 -2.8242 O 0 0 -1.4468 -3.8833 -1.7417 O 0 0 3.9531 2.2841 1.4663 O 0 0 0.4562 2.7551 1.9551 O 0 0 -2.2686 -0.1858 2.1500 H 0 0 3.6800 -1.6193 0.1599 H 0 0 -1.2614 -4.6677 2.3016 H 0 0 0.3814 -4.8030 1.7197 H 0 0 2.2555 3.3156 -0.8178 H 0 0 2.0520 3.9420 1.4841 H 0 0 3.3271 0.7239 -0.2805 H 0 0 2.4459 1.3247 2.4428 H 0 0 0.0813 3.2994 -1.9334 H 0 0 0.1162 4.5539 -0.6844 H 0 0 -1.8596 3.1558 -2.9507 H 0 0 0.5006 -1.4415 -1.9055 H 0 0 -4.3109 -3.0440 0.0011 H 0 0 -0.7904 -3.8102 -1.0169 H 0 0 4.1108 2.7385 0.6212 H 0 0 0.6874 2.7917 2.8989 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 8 > 1.02331 > -14.10298 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2439 -3.8994 3.0333 N 0 0 3.0656 -3.2706 2.1598 C 0 0 0.9905 -3.3973 3.2314 C 0 0 2.8258 -2.1714 1.4192 N 0 0 0.6392 -2.2490 2.5040 C 0 0 1.5848 -1.7121 1.6430 C 0 0 -0.5165 -1.5064 2.4729 N 0 0 -0.2791 -0.5374 1.6141 C 0 0 0.9796 -0.6186 1.0817 N 0 0 0.1168 -4.0032 4.1149 N 0 0 -1.2758 -1.8187 -2.2668 P 0 0 -1.9709 -0.3836 -2.0309 O 0 0 -3.4548 0.0193 -1.5447 P 0 0 -3.4873 1.6310 -1.5744 O 0 0 -2.7631 2.7394 -2.4963 P 0 0 0.6956 2.2562 -0.7598 C 0 0 2 0 0 0 0.5515 0.8245 -0.7218 O 0 0 1.4311 2.6292 0.5222 C 0 0 2 0 0 0 1.5871 0.2733 0.1077 C 0 0 1 0 0 0 2.3474 1.4405 0.7374 C 0 0 1 0 0 0 -0.6798 2.8844 -0.9230 C 0 0 -1.1807 2.5532 -2.2157 O 0 0 -2.9387 2.1762 -4.0019 O 0 0 -3.2697 4.1394 -2.3008 O 0 0 -4.3944 -0.4031 -2.7907 O 0 0 -3.8670 -0.5817 -0.2323 O 0 0 0.1479 -1.4798 -2.9504 O 0 0 -1.1880 -2.6900 -1.0481 O 0 0 -2.1229 -2.4653 -3.4828 O 0 0 3.5760 1.6386 0.0419 O 0 0 0.5205 2.7279 1.6105 O 0 0 4.0490 -3.7130 2.0423 H 0 0 -0.9811 0.2399 1.3447 H 0 0 0.4095 -4.8275 4.6219 H 0 0 -0.8116 -3.6296 4.2589 H 0 0 1.3170 2.4754 -1.6369 H 0 0 1.9546 3.5846 0.4177 H 0 0 2.2286 -0.3404 -0.5353 H 0 0 2.5941 1.2693 1.7901 H 0 0 -0.6246 3.9744 -0.8450 H 0 0 -1.3774 2.5007 -0.1713 H 0 0 -2.5820 1.2892 -4.2202 H 0 0 -4.1977 -0.0451 -3.6819 H 0 0 0.8899 -1.1863 -2.3806 H 0 0 -2.2113 -1.9605 -4.3190 H 0 0 3.3801 1.7579 -0.9027 H 0 0 1.0404 2.9226 2.4089 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 9 > 1.18274 > -13.94355 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4697 -3.9445 4.7540 N 0 0 1.9708 -4.2763 3.5397 C 0 0 2.5204 -2.6265 5.1043 C 0 0 1.4920 -3.4664 2.5760 N 0 0 2.0433 -1.6972 4.1667 C 0 0 1.5579 -2.1826 2.9616 C 0 0 1.9577 -0.3265 4.2039 N 0 0 1.4333 0.0158 3.0460 C 0 0 1.1693 -1.0727 2.2589 N 0 0 3.0228 -2.2373 6.3318 N 0 0 -4.0668 -0.6658 -3.4947 P 0 0 -3.7974 0.7725 -4.1735 O 0 0 -2.4987 1.7230 -4.2779 P 0 0 -2.0007 1.9145 -2.7571 O 0 0 -2.5884 2.8024 -1.5445 P 0 0 0.0311 0.7278 -0.4446 C 0 0 2 0 0 0 -0.2820 0.0474 0.7851 O 0 0 1.5042 0.4399 -0.7030 C 0 0 2 0 0 0 0.6030 -1.0785 0.9205 C 0 0 1 0 0 0 1.6573 -0.9766 -0.1837 C 0 0 1 0 0 0 -0.3283 2.2006 -0.3071 C 0 0 -1.7472 2.3235 -0.2478 O 0 0 -2.0224 4.2866 -1.8497 O 0 0 -4.0773 2.7302 -1.3682 O 0 0 -1.3656 0.7678 -4.9237 O 0 0 -2.7227 3.0052 -5.0257 O 0 0 -3.5530 -0.4926 -1.9719 O 0 0 -5.4707 -1.1808 -3.6187 O 0 0 -2.9445 -1.6282 -4.1490 O 0 0 1.3583 -1.9122 -1.2166 O 0 0 2.3230 1.3181 0.0594 O 0 0 1.9557 -5.3373 3.3146 H 0 0 1.2273 1.0300 2.7321 H 0 0 3.3577 -2.9367 6.9802 H 0 0 3.0581 -1.2598 6.5874 H 0 0 -0.5881 0.2553 -1.2165 H 0 0 1.7546 0.5579 -1.7619 H 0 0 -0.0074 -1.9846 0.8303 H 0 0 2.6688 -1.1986 0.1714 H 0 0 0.0658 2.7836 -1.1455 H 0 0 0.0632 2.6189 0.6255 H 0 0 -2.4777 4.8370 -2.5218 H 0 0 -1.1553 -0.0823 -4.4818 H 0 0 -4.1341 -0.0400 -1.3241 H 0 0 -3.0966 -1.9897 -5.0479 H 0 0 0.4482 -1.7570 -1.5207 H 0 0 3.2484 1.0654 -0.0999 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 10 > 1.3707 > -13.75559 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0756 -3.7779 1.8243 N 0 0 0.4879 -2.7643 1.1476 C 0 0 2.2345 -3.5288 2.4986 C 0 0 0.8916 -1.4856 1.0324 N 0 0 2.7412 -2.2207 2.4417 C 0 0 2.0328 -1.2792 1.7075 C 0 0 3.8632 -1.6570 2.9992 N 0 0 3.8411 -0.4003 2.6119 C 0 0 2.7529 -0.1204 1.8242 N 0 0 2.8736 -4.5316 3.2033 N 0 0 -5.1334 0.4676 -1.3540 P 0 0 -4.8150 0.3530 -2.9302 O 0 0 -3.5418 -0.2236 -3.7375 P 0 0 -2.2840 0.5272 -3.0578 O 0 0 -0.6941 0.3350 -3.2667 P 0 0 0.6527 1.9459 0.0098 C 0 0 2 0 0 0 1.7613 1.0277 0.0187 O 0 0 0.2897 2.1595 1.4747 C 0 0 2 0 0 0 2.4759 1.1886 1.2545 C 0 0 1 0 0 0 1.6377 2.0881 2.1652 C 0 0 1 0 0 0 -0.4607 1.3742 -0.8543 C 0 0 -0.0239 1.3635 -2.2110 O 0 0 -0.3943 -1.1234 -2.6331 O 0 0 -0.2160 0.5063 -4.6791 O 0 0 -3.4057 -1.7422 -3.1998 O 0 0 -3.6206 -0.0888 -5.2297 O 0 0 -6.5917 1.1597 -1.2799 O 0 0 -5.0381 -0.8310 -0.6059 O 0 0 -4.1405 1.6171 -0.8048 O 0 0 2.2247 3.3862 2.2219 O 0 0 -0.5400 1.1044 1.9448 O 0 0 -0.4304 -3.0179 0.6291 H 0 0 4.5785 0.3485 2.8678 H 0 0 2.4794 -5.4624 3.2188 H 0 0 3.7340 -4.3447 3.7006 H 0 0 1.0316 2.8768 -0.4310 H 0 0 -0.2381 3.1072 1.6206 H 0 0 3.4458 1.6398 1.0125 H 0 0 1.5771 1.7154 3.1928 H 0 0 -1.3564 1.9985 -0.7913 H 0 0 -0.7103 0.3531 -0.5518 H 0 0 -0.6047 -1.9215 -3.1630 H 0 0 -4.0062 -2.4277 -3.5622 H 0 0 -6.7324 2.0188 -1.7319 H 0 0 -4.1545 2.5000 -1.2316 H 0 0 2.3044 3.7276 1.3152 H 0 0 -0.7055 1.2620 2.8900 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 11 > 1.45328 > -13.67301 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7080 -4.3897 2.2511 N 0 0 1.8283 -3.8682 1.6977 C 0 0 -0.3762 -3.5792 2.4212 C 0 0 2.0492 -2.6109 1.2683 N 0 0 -0.2491 -2.2451 2.0051 C 0 0 0.9604 -1.8484 1.4531 C 0 0 -1.1357 -1.1967 2.0301 N 0 0 -0.4827 -0.1849 1.5005 C 0 0 0.7931 -0.5263 1.1384 N 0 0 -1.5447 -4.0644 2.9774 N 0 0 -1.1791 -1.7644 -2.3921 P 0 0 -1.6022 -0.3007 -1.8621 O 0 0 -3.0219 0.2780 -1.3600 P 0 0 -2.8171 1.8737 -1.2622 O 0 0 -2.0609 2.9642 -2.1785 P 0 0 1.5506 2.1930 -0.9002 C 0 0 2 0 0 0 1.2615 0.7870 -0.7420 O 0 0 2.5099 2.5541 0.2289 C 0 0 2 0 0 0 1.7775 0.3412 0.5231 C 0 0 1 0 0 0 2.1125 1.5896 1.3261 C 0 0 1 0 0 0 0.2263 2.9515 -0.9035 C 0 0 -0.4913 2.5894 -2.0807 O 0 0 -2.4360 2.5434 -3.6941 O 0 0 -2.3830 4.3922 -1.8430 O 0 0 -3.9919 0.0870 -2.6391 O 0 0 -3.5455 -0.3561 -0.1039 O 0 0 -1.4512 -2.7285 -1.1240 O 0 0 -1.8345 -2.2067 -3.6668 O 0 0 0.4345 -1.6929 -2.4539 O 0 0 3.1727 1.3622 2.2383 O 0 0 2.4041 3.9017 0.6410 O 0 0 2.6585 -4.5571 1.5856 H 0 0 -0.8848 0.8079 1.3562 H 0 0 -1.5986 -5.0328 3.2619 H 0 0 -2.3467 -3.4610 3.1002 H 0 0 2.0384 2.3174 -1.8738 H 0 0 3.5459 2.3760 -0.0850 H 0 0 2.6750 -0.2551 0.3217 H 0 0 1.2629 1.9804 1.8968 H 0 0 0.3879 4.0331 -0.9317 H 0 0 -0.3814 2.6997 -0.0294 H 0 0 -2.1643 1.6598 -4.0210 H 0 0 -3.7295 0.4610 -3.5058 H 0 0 -2.3715 -3.0033 -0.9255 H 0 0 0.8601 -1.2362 -3.2105 H 0 0 3.9393 1.0320 1.7398 H 0 0 2.9763 4.0150 1.4191 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 12 > 1.49649 > -13.6298 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4664 -3.9945 1.5734 N 0 0 0.1358 -2.9245 0.8131 C 0 0 1.5292 -3.8905 2.4215 C 0 0 0.7212 -1.7127 0.7629 N 0 0 2.2125 -2.6643 2.4435 C 0 0 1.7614 -1.6500 1.6086 C 0 0 3.3013 -2.2473 3.1701 N 0 0 3.5102 -1.0069 2.7871 C 0 0 2.6052 -0.5975 1.8400 N 0 0 1.9072 -4.9551 3.2187 N 0 0 -3.4387 -1.6666 -1.2668 P 0 0 -4.3206 -0.5330 -2.0006 O 0 0 -3.9084 0.6582 -3.0083 P 0 0 -2.6257 1.3543 -2.3212 O 0 0 -1.6894 2.5778 -2.8016 P 0 0 1.2660 1.7766 -0.3333 C 0 0 2 0 0 0 2.1281 0.6514 -0.1092 O 0 0 0.5909 2.0344 1.0092 C 0 0 2 0 0 0 2.5961 0.7297 1.2486 C 0 0 1 0 0 0 1.7056 1.7294 1.9927 C 0 0 1 0 0 0 0.3347 1.4941 -1.5016 C 0 0 -0.4770 2.6354 -1.7342 O 0 0 -1.0116 2.0357 -4.1664 O 0 0 -2.4238 3.8781 -2.9629 O 0 0 -3.2847 -0.1204 -4.2808 O 0 0 -5.0273 1.6000 -3.3458 O 0 0 -4.5035 -2.5262 -0.4087 O 0 0 -2.5700 -2.4843 -2.1776 O 0 0 -2.6265 -0.8482 -0.1339 O 0 0 2.4670 2.9091 2.2378 O 0 0 -0.4819 1.1240 1.2108 O 0 0 -0.7151 -3.0653 0.1559 H 0 0 4.2930 -0.3589 3.1576 H 0 0 1.3901 -5.8225 3.1730 H 0 0 2.6965 -4.8761 3.8458 H 0 0 1.9056 2.6348 -0.5803 H 0 0 0.2009 3.0550 1.0745 H 0 0 3.6399 1.0653 1.2093 H 0 0 1.3512 1.3507 2.9572 H 0 0 -0.2877 0.6130 -1.3142 H 0 0 0.9261 1.2821 -2.3988 H 0 0 -0.5558 1.1676 -4.1648 H 0 0 -2.5525 -0.7565 -4.1348 H 0 0 -5.0450 -3.2037 -0.8668 H 0 0 -3.1276 -0.2994 0.5061 H 0 0 1.8772 3.5515 2.6681 H 0 0 -0.8446 1.2921 2.0972 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 13 > 1.5416 > -13.58469 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7902 -3.9728 3.6664 N 0 0 3.4268 -3.3085 2.6728 C 0 0 1.5247 -3.5902 4.0042 C 0 0 2.9817 -2.2779 1.9284 N 0 0 0.9668 -2.5209 3.2867 C 0 0 1.7358 -1.9360 2.2916 C 0 0 -0.2562 -1.9016 3.3778 N 0 0 -0.2330 -0.9604 2.4581 C 0 0 0.9502 -0.9425 1.7696 N 0 0 0.8341 -4.2363 5.0122 N 0 0 -2.3424 -1.5457 -2.3972 P 0 0 -1.5838 -0.4560 -3.3129 O 0 0 -2.1055 0.5177 -4.4907 P 0 0 -2.9093 1.6847 -3.7168 O 0 0 -2.5117 2.6938 -2.5201 P 0 0 0.1285 1.7673 -0.1671 C 0 0 2 0 0 0 0.1417 0.3346 -0.0275 O 0 0 0.9558 2.3006 0.9954 C 0 0 2 0 0 0 1.3278 -0.0493 0.6871 C 0 0 1 0 0 0 2.0173 1.2302 1.1631 C 0 0 1 0 0 0 -1.3145 2.2450 -0.2163 C 0 0 -1.9154 1.7091 -1.3888 O 0 0 -1.2081 3.4654 -3.0864 O 0 0 -3.6214 3.5913 -2.0560 O 0 0 -0.7514 1.2462 -4.9903 O 0 0 -2.8766 -0.1732 -5.5767 O 0 0 -2.9484 -2.6195 -3.4412 O 0 0 -1.5004 -2.1497 -1.3110 O 0 0 -3.6555 -0.7708 -1.8589 O 0 0 3.1325 1.5115 0.3207 O 0 0 0.1665 2.3753 2.1762 O 0 0 4.4300 -3.6542 2.4477 H 0 0 -1.0417 -0.2725 2.2525 H 0 0 1.2713 -5.0015 5.5072 H 0 0 -0.1030 -3.9493 5.2609 H 0 0 0.6257 1.9822 -1.1213 H 0 0 1.3546 3.2964 0.7781 H 0 0 1.9527 -0.6258 -0.0050 H 0 0 2.3958 1.1538 2.1875 H 0 0 -1.3669 3.3385 -0.2251 H 0 0 -1.8912 1.8685 0.6341 H 0 0 -1.3322 4.1904 -3.7352 H 0 0 -0.7854 1.8088 -5.7931 H 0 0 -2.3569 -3.3121 -3.8051 H 0 0 -4.2662 -0.3644 -2.5100 H 0 0 2.8227 1.5461 -0.6000 H 0 0 0.7478 2.6717 2.8972 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 14 > 1.57662 > -13.54967 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9756 -3.8848 2.2774 N 0 0 2.8480 -2.9402 1.8527 C 0 0 0.6468 -3.5778 2.3186 C 0 0 2.5945 -1.6823 1.4429 N 0 0 0.2759 -2.2868 1.9128 C 0 0 1.2788 -1.4232 1.4977 C 0 0 -0.9504 -1.6729 1.8389 N 0 0 -0.7010 -0.4641 1.3826 C 0 0 0.6347 -0.2628 1.1591 N 0 0 -0.2834 -4.5083 2.7425 N 0 0 -2.6764 -2.7162 -1.1842 P 0 0 -2.4817 -1.1424 -1.4787 O 0 0 -1.7944 -0.3744 -2.7202 P 0 0 -1.7678 1.1748 -2.2730 O 0 0 -1.1332 2.4811 -2.9777 P 0 0 0.2409 2.9388 -0.0179 C 0 0 2 0 0 0 0.3920 1.5396 -0.3170 O 0 0 0.5032 3.0555 1.4813 C 0 0 2 0 0 0 1.2680 0.9416 0.6499 C 0 0 1 0 0 0 1.5537 1.9891 1.7247 C 0 0 1 0 0 0 -1.1427 3.3983 -0.4626 C 0 0 -1.2083 3.6513 -1.8638 O 0 0 0.4462 2.1455 -3.0774 O 0 0 -1.7539 2.8532 -4.2933 O 0 0 -0.2442 -0.8248 -2.6297 O 0 0 -2.4402 -0.6313 -4.0504 O 0 0 -3.7004 -3.2292 -2.3233 O 0 0 -1.4038 -3.5062 -1.0891 O 0 0 -3.5738 -2.7426 0.1604 O 0 0 2.8561 2.5329 1.5241 O 0 0 -0.6715 2.7429 2.2200 O 0 0 3.8908 -3.2385 1.8412 H 0 0 -1.4481 0.2941 1.1932 H 0 0 0.0234 -5.4293 3.0239 H 0 0 -1.2676 -4.2784 2.7688 H 0 0 1.0192 3.4652 -0.5835 H 0 0 0.8237 4.0669 1.7505 H 0 0 2.1763 0.6342 0.1191 H 0 0 1.5262 1.5766 2.7384 H 0 0 -1.3935 4.3454 0.0260 H 0 0 -1.9175 2.6693 -0.2038 H 0 0 0.7630 1.5772 -3.8113 H 0 0 0.2403 -0.6873 -1.7882 H 0 0 -3.3564 -3.4065 -3.2246 H 0 0 -4.4250 -2.2555 0.1710 H 0 0 2.9101 2.8772 0.6166 H 0 0 -0.4431 2.7891 3.1641 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 15 > 1.61232 > -13.51397 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5278 -3.6504 1.6268 N 0 0 0.0117 -2.4978 1.1403 C 0 0 1.8107 -3.6483 2.0907 C 0 0 0.5982 -1.2906 1.0399 N 0 0 2.5126 -2.4340 2.0278 C 0 0 1.8569 -1.3281 1.5035 C 0 0 3.7924 -2.1057 2.4045 N 0 0 3.9149 -0.8284 2.1163 C 0 0 2.7700 -0.3096 1.5655 N 0 0 2.3826 -4.8003 2.5979 N 0 0 -5.2019 -1.1560 -2.2573 P 0 0 -4.8328 0.3895 -1.9811 O 0 0 -3.6759 1.3439 -2.5767 P 0 0 -2.3083 0.5158 -2.3627 O 0 0 -0.7821 0.8518 -2.7672 P 0 0 0.7731 2.2337 0.3253 C 0 0 2 0 0 0 1.6934 1.1579 0.0633 O 0 0 0.6954 2.3379 1.8437 C 0 0 2 0 0 0 2.6218 1.0786 1.1574 C 0 0 1 0 0 0 2.1082 1.9920 2.2725 C 0 0 1 0 0 0 -0.5480 1.9436 -0.3706 C 0 0 -0.3579 2.0609 -1.7786 O 0 0 0.0476 -0.4197 -2.2085 O 0 0 -0.5625 1.1402 -4.2238 O 0 0 -3.9120 1.2818 -4.1750 O 0 0 -3.6637 2.7325 -2.0070 O 0 0 -6.4294 -1.4715 -1.2554 O 0 0 -5.4718 -1.4979 -3.6937 O 0 0 -3.9703 -1.9736 -1.6018 O 0 0 2.9055 3.1728 2.3258 O 0 0 -0.2097 1.3723 2.3643 O 0 0 -1.0109 -2.5564 0.7835 H 0 0 4.7997 -0.2293 2.2841 H 0 0 1.8443 -5.6554 2.6250 H 0 0 3.3342 -4.7965 2.9396 H 0 0 1.2311 3.1367 -0.0975 H 0 0 0.3634 3.3320 2.1591 H 0 0 3.5986 1.4024 0.7782 H 0 0 2.1562 1.5249 3.2614 H 0 0 -1.3074 2.6751 -0.0784 H 0 0 -0.9145 0.9412 -0.1280 H 0 0 0.0555 -1.2480 -2.7336 H 0 0 -3.9286 0.4066 -4.6175 H 0 0 -7.3323 -1.1822 -1.5063 H 0 0 -3.7442 -1.8156 -0.6605 H 0 0 2.8886 3.5957 1.4506 H 0 0 -0.1783 1.4344 3.3342 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 16 > 1.65191 > -13.47438 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1859 -3.3883 1.6238 N 0 0 3.2434 -2.9137 0.7768 C 0 0 4.3760 -2.7502 2.8143 C 0 0 2.4240 -1.8580 0.9366 N 0 0 3.5681 -1.6327 3.0785 C 0 0 2.6387 -1.2579 2.1173 C 0 0 3.5121 -0.7897 4.1616 N 0 0 2.5680 0.0779 3.8697 C 0 0 2.0051 -0.1632 2.6413 N 0 0 5.3266 -3.1972 3.7131 N 0 0 -4.8509 -0.3417 -3.3732 P 0 0 -4.1502 1.0457 -3.8032 O 0 0 -3.4915 2.2337 -2.9332 P 0 0 -2.0498 1.6725 -2.4769 O 0 0 -0.7682 1.1658 -3.3186 P 0 0 -0.3112 0.3406 0.1214 C 0 0 2 0 0 0 1.0051 0.6065 0.6422 O 0 0 -1.0135 -0.4758 1.1986 C 0 0 2 0 0 0 0.9238 0.6295 2.0775 C 0 0 1 0 0 0 -0.4679 0.1315 2.4747 C 0 0 1 0 0 0 -0.1885 -0.3473 -1.2300 C 0 0 0.2536 0.6041 -2.1954 O 0 0 -1.2908 -0.1684 -4.0691 O 0 0 -0.1664 2.1936 -4.2326 O 0 0 -3.1332 3.3558 -4.0409 O 0 0 -4.3499 2.7326 -1.8074 O 0 0 -6.1199 0.0917 -2.4714 O 0 0 -5.1900 -1.2536 -4.5162 O 0 0 -3.8346 -0.9871 -2.2947 O 0 0 -1.2795 1.2469 2.8345 O 0 0 -0.6369 -1.8440 1.1177 O 0 0 3.1341 -3.4580 -0.1550 H 0 0 2.2468 0.8934 4.5038 H 0 0 5.8888 -4.0054 3.4839 H 0 0 5.4660 -2.7231 4.5949 H 0 0 -0.7976 1.3179 0.0104 H 0 0 -2.1017 -0.4078 1.1005 H 0 0 1.0958 1.6657 2.3934 H 0 0 -0.4592 -0.5668 3.3183 H 0 0 -1.1455 -0.7778 -1.5378 H 0 0 0.5605 -1.1451 -1.2061 H 0 0 -1.8237 -0.0737 -4.8867 H 0 0 -2.5758 3.1036 -4.8075 H 0 0 -6.9436 0.3793 -2.9193 H 0 0 -3.5871 -0.4619 -1.5039 H 0 0 -0.8916 1.6422 3.6339 H 0 0 -1.0717 -2.3099 1.8521 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 17 > 1.65759 > -13.4687 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4583 -4.0343 0.8115 N 0 0 1.2254 -2.9398 0.0505 C 0 0 1.8142 -3.8594 2.1163 C 0 0 1.2909 -1.6409 0.3998 N 0 0 1.9152 -2.5384 2.5808 C 0 0 1.6460 -1.5095 1.6875 C 0 0 2.2482 -2.0353 3.8148 N 0 0 2.1871 -0.7291 3.6773 C 0 0 1.8284 -0.3582 2.4054 N 0 0 2.0645 -4.9456 2.9343 N 0 0 -3.1920 -1.7096 -1.2344 P 0 0 -3.7514 -0.5277 -2.1780 O 0 0 -3.3184 1.0204 -2.3126 P 0 0 -1.8723 0.9863 -3.0309 O 0 0 -0.8810 2.1917 -3.4488 P 0 0 0.9591 1.9711 -0.0205 C 0 0 2 0 0 0 1.9566 1.1215 0.5662 O 0 0 -0.2902 1.7713 0.8303 C 0 0 2 0 0 0 1.6849 1.0236 1.9754 C 0 0 1 0 0 0 0.2870 1.5981 2.2222 C 0 0 1 0 0 0 0.8072 1.6456 -1.4979 C 0 0 -0.0814 2.5767 -2.0978 O 0 0 0.2184 1.4721 -4.3925 O 0 0 -1.5761 3.3514 -4.1033 O 0 0 -4.2969 1.5784 -3.4731 O 0 0 -3.3721 1.8015 -1.0325 O 0 0 -1.6607 -1.9255 -1.6991 O 0 0 -3.3710 -1.4836 0.2385 O 0 0 -3.9401 -3.0286 -1.7953 O 0 0 0.3996 2.8641 2.8676 O 0 0 -0.9591 0.5755 0.4501 O 0 0 0.9500 -3.1376 -0.9798 H 0 0 2.3887 -0.0055 4.4558 H 0 0 1.9833 -5.8815 2.5612 H 0 0 2.3300 -4.8137 3.9009 H 0 0 1.3074 3.0065 0.0883 H 0 0 -0.9848 2.6114 0.7336 H 0 0 2.4619 1.5970 2.4957 H 0 0 -0.3280 0.9603 2.8654 H 0 0 0.4580 0.6188 -1.6486 H 0 0 1.7793 1.7227 -1.9973 H 0 0 0.6868 0.6755 -4.0645 H 0 0 -4.3148 1.1150 -4.3373 H 0 0 -0.9753 -1.3073 -1.3678 H 0 0 -3.8623 -3.2480 -2.7481 H 0 0 0.9575 3.4411 2.3192 H 0 0 -1.7319 0.4752 1.0315 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 18 > 1.70818 > -13.41811 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6623 -4.1675 1.4634 N 0 0 0.1982 -3.1056 0.7635 C 0 0 1.7436 -3.9929 2.2761 C 0 0 0.6606 -1.8407 0.7445 N 0 0 2.3024 -2.7065 2.3294 C 0 0 1.7207 -1.7096 1.5569 C 0 0 3.3705 -2.2106 3.0372 N 0 0 3.4354 -0.9388 2.7085 C 0 0 2.4592 -0.5863 1.8121 N 0 0 2.2557 -5.0461 3.0110 N 0 0 -3.2184 -1.6565 -1.4298 P 0 0 -4.0535 -0.3767 -1.9487 O 0 0 -3.6586 1.1876 -1.9834 P 0 0 -2.4057 1.2642 -2.9971 O 0 0 -1.4145 2.4846 -3.3604 P 0 0 1.1074 1.7447 -0.4377 C 0 0 2 0 0 0 2.0166 0.6789 -0.1251 O 0 0 0.1851 1.8376 0.7731 C 0 0 2 0 0 0 2.2781 0.7542 1.2864 C 0 0 1 0 0 0 1.1222 1.5286 1.9296 C 0 0 1 0 0 0 0.4316 1.4756 -1.7725 C 0 0 -0.3859 2.5848 -2.1167 O 0 0 -0.5308 1.9029 -4.5840 O 0 0 -2.1230 3.7698 -3.6801 O 0 0 -4.8645 1.8630 -2.8220 O 0 0 -3.4188 1.8027 -0.6359 O 0 0 -4.2411 -2.8988 -1.5695 O 0 0 -1.8945 -1.8629 -2.1064 O 0 0 -3.1201 -1.4324 0.1682 O 0 0 1.6186 2.7377 2.4973 O 0 0 -0.8193 0.8334 0.7046 O 0 0 -0.6625 -3.3037 0.1344 H 0 0 4.1599 -0.2296 3.0853 H 0 0 1.8237 -5.9577 2.9466 H 0 0 3.0591 -4.9148 3.6108 H 0 0 1.6963 2.6691 -0.5107 H 0 0 -0.3018 2.8157 0.8375 H 0 0 3.2337 1.2791 1.4099 H 0 0 0.6344 0.9707 2.7356 H 0 0 -0.1607 0.5551 -1.7452 H 0 0 1.1941 1.3410 -2.5475 H 0 0 -0.0801 1.0381 -4.4821 H 0 0 -5.0776 1.5104 -3.7121 H 0 0 -4.3736 -3.3051 -2.4523 H 0 0 -3.9462 -1.2978 0.6794 H 0 0 2.0416 3.2557 1.7916 H 0 0 -1.3667 0.9135 1.5044 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 19 > 1.70863 > -13.41766 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1264 -3.3936 1.3019 N 0 0 -0.3183 -2.1993 0.8476 C 0 0 1.3584 -3.4539 1.8841 C 0 0 0.2989 -1.0039 0.8815 N 0 0 2.0849 -2.2559 1.9723 C 0 0 1.5042 -1.1025 1.4626 C 0 0 3.3268 -1.9840 2.4929 N 0 0 3.4995 -0.6937 2.3059 C 0 0 2.4238 -0.1123 1.6835 N 0 0 1.8573 -4.6507 2.3630 N 0 0 -4.3092 -0.9742 -1.1633 P 0 0 -3.9811 -0.6660 -2.7117 O 0 0 -2.5888 -0.5273 -3.5145 P 0 0 -1.8250 0.6972 -2.7944 O 0 0 -0.3344 1.2870 -2.9801 P 0 0 0.6293 2.5273 0.3462 C 0 0 2 0 0 0 1.5782 1.4632 0.1497 O 0 0 0.3421 2.5454 1.8433 C 0 0 2 0 0 0 2.3395 1.3018 1.3564 C 0 0 1 0 0 0 1.6759 2.1470 2.4450 C 0 0 1 0 0 0 -0.5823 2.2835 -0.5409 C 0 0 -0.2076 2.4848 -1.9011 O 0 0 0.6219 0.1177 -2.4019 O 0 0 -0.0075 1.6980 -4.3871 O 0 0 -1.7432 -1.8278 -3.0601 O 0 0 -2.7404 -0.3749 -5.0001 O 0 0 -4.1055 -2.5681 -0.9998 O 0 0 -3.5496 -0.1414 -0.1723 O 0 0 -5.9145 -0.7997 -1.0764 O 0 0 2.4654 3.3085 2.6908 O 0 0 -0.6396 1.5725 2.1776 O 0 0 -1.3039 -2.2077 0.3967 H 0 0 4.3739 -0.1283 2.5984 H 0 0 1.3033 -5.4922 2.2809 H 0 0 2.7712 -4.6930 2.7933 H 0 0 1.1394 3.4505 0.0437 H 0 0 -0.0186 3.5267 2.1671 H 0 0 3.3612 1.6386 1.1427 H 0 0 1.5782 1.6148 3.3967 H 0 0 -1.3788 2.9979 -0.3117 H 0 0 -0.9739 1.2706 -0.4102 H 0 0 0.4743 -0.2176 -1.4923 H 0 0 -1.5720 -1.9730 -2.1058 H 0 0 -3.1988 -2.9277 -0.9012 H 0 0 -6.4806 -1.3199 -1.6854 H 0 0 2.5776 3.7875 1.8523 H 0 0 -0.7530 1.5920 3.1432 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 20 > 1.91081 > -13.21548 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5789 -3.5415 0.1856 N 0 0 0.4383 -2.3272 -0.3940 C 0 0 1.3519 -3.6464 1.3044 C 0 0 0.9692 -1.1496 -0.0167 N 0 0 1.9533 -2.4706 1.7808 C 0 0 1.7197 -1.2912 1.0865 C 0 0 2.7731 -2.2441 2.8596 N 0 0 3.0305 -0.9550 2.8267 C 0 0 2.4144 -0.3300 1.7714 N 0 0 1.5268 -4.8655 1.9321 N 0 0 -3.5989 -2.4654 -0.8044 P 0 0 -2.9547 -0.9993 -0.9865 O 0 0 -3.1496 0.1193 -2.1326 P 0 0 -2.0437 1.2351 -1.7832 O 0 0 -1.5629 2.5810 -2.5279 P 0 0 1.4446 2.3563 -0.1453 C 0 0 2 0 0 0 2.4247 1.3325 0.0936 O 0 0 0.4885 2.3122 1.0439 C 0 0 2 0 0 0 2.5071 1.0986 1.5092 C 0 0 1 0 0 0 1.4032 1.9140 2.1856 C 0 0 1 0 0 0 0.8234 2.1403 -1.5167 C 0 0 -0.2423 3.0561 -1.7218 O 0 0 -0.9960 2.0616 -3.9509 O 0 0 -2.6261 3.6352 -2.6412 O 0 0 -2.5669 -0.5951 -3.4606 O 0 0 -4.5501 0.6413 -2.2679 O 0 0 -5.1698 -2.2003 -0.5386 O 0 0 -3.3071 -3.4283 -1.9181 O 0 0 -3.0517 -2.9411 0.6408 O 0 0 1.9706 3.0765 2.7850 O 0 0 -0.5018 1.3098 0.8597 O 0 0 -0.1861 -2.3010 -1.2806 H 0 0 3.6472 -0.4195 3.5359 H 0 0 1.0742 -5.6890 1.5596 H 0 0 2.0997 -4.9407 2.7616 H 0 0 1.9737 3.3180 -0.1379 H 0 0 -0.0132 3.2742 1.1894 H 0 0 3.5066 1.4141 1.8321 H 0 0 0.8901 1.3592 2.9776 H 0 0 0.4815 1.1062 -1.6293 H 0 0 1.5755 2.3003 -2.2973 H 0 0 -0.3121 1.3590 -3.9674 H 0 0 -1.6591 -0.9656 -3.4394 H 0 0 -5.7523 -1.9987 -1.3016 H 0 0 -3.2104 -2.3664 1.4195 H 0 0 2.4537 3.5715 2.1019 H 0 0 -1.0502 1.2902 1.6625 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 21 > 1.94275 > -13.18354 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7282 -3.2988 0.4528 N 0 0 1.1366 -2.2009 -0.2236 C 0 0 0.3840 -3.1671 1.7655 C 0 0 1.2616 -0.9375 0.2220 N 0 0 0.4800 -1.8845 2.3279 C 0 0 0.9143 -0.8466 1.5144 C 0 0 0.2139 -1.4284 3.5958 N 0 0 0.4778 -0.1409 3.5563 C 0 0 0.9057 0.2630 2.3162 N 0 0 -0.0411 -4.2591 2.4985 N 0 0 -2.7547 -3.2159 -1.5305 P 0 0 -3.2476 -1.7071 -1.8157 O 0 0 -2.5529 -0.2854 -1.5007 P 0 0 -1.2332 -0.2604 -2.4267 O 0 0 -0.2055 0.9250 -2.8034 P 0 0 1.8327 2.7729 0.0174 C 0 0 2 0 0 0 2.1725 1.6728 0.8899 O 0 0 0.6827 3.5200 0.6874 C 0 0 2 0 0 0 1.2408 1.6377 1.9832 C 0 0 1 0 0 0 0.0382 2.4605 1.5533 C 0 0 1 0 0 0 1.5683 2.2302 -1.3864 C 0 0 0.4271 1.3829 -1.3895 O 0 0 0.9996 0.1374 -3.5409 O 0 0 -0.8094 2.0351 -3.6141 O 0 0 -3.5404 0.7767 -2.2151 O 0 0 -2.3072 -0.0235 -0.0439 O 0 0 -4.0173 -4.1429 -1.9257 O 0 0 -1.4692 -3.6003 -2.2029 O 0 0 -2.7153 -3.3118 0.0828 O 0 0 -0.6397 3.0308 2.6597 O 0 0 -0.2299 4.0812 -0.2355 O 0 0 1.3967 -2.3623 -1.2639 H 0 0 0.3754 0.5467 4.3849 H 0 0 -0.0980 -5.1661 2.0559 H 0 0 -0.2975 -4.1597 3.4713 H 0 0 2.7120 3.4256 -0.0345 H 0 0 1.0772 4.3360 1.3054 H 0 0 1.7416 2.0651 2.8610 H 0 0 -0.6917 1.8773 0.9838 H 0 0 2.4250 1.6363 -1.7216 H 0 0 1.4123 3.0520 -2.0930 H 0 0 1.4301 -0.6113 -3.0760 H 0 0 -3.7508 0.6615 -3.1662 H 0 0 -4.1765 -4.3497 -2.8712 H 0 0 -3.5234 -3.0861 0.5907 H 0 0 0.0010 3.5483 3.1765 H 0 0 -0.9702 4.4519 0.2745 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 22 > 2.03571 > -13.09058 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8356 -3.2870 4.2416 N 0 0 3.5814 -2.1945 3.9530 C 0 0 1.6203 -3.4289 3.6371 C 0 0 3.2962 -1.1760 3.1185 N 0 0 1.2258 -2.4174 2.7478 C 0 0 2.0957 -1.3565 2.5461 C 0 0 0.0866 -2.2573 1.9957 N 0 0 0.2586 -1.1228 1.3513 C 0 0 1.4617 -0.5401 1.6462 N 0 0 0.8227 -4.5270 3.8989 N 0 0 -3.8579 -1.3460 -1.9907 P 0 0 -3.4597 -0.6911 -3.4098 O 0 0 -3.5199 0.8368 -3.9246 P 0 0 -2.2156 1.5459 -3.2927 O 0 0 -0.6362 1.2485 -3.4571 P 0 0 0.8633 2.3110 -0.1564 C 0 0 2 0 0 0 1.3982 0.9737 -0.1572 O 0 0 0.5786 2.6375 1.3045 C 0 0 2 0 0 0 1.9910 0.7113 1.1273 C 0 0 1 0 0 0 1.6957 1.9115 2.0278 C 0 0 1 0 0 0 -0.3468 2.3643 -1.0763 C 0 0 0.1020 2.2474 -2.4229 O 0 0 -0.4377 -0.2201 -2.8083 O 0 0 -0.1337 1.3575 -4.8681 O 0 0 -3.1679 0.7175 -5.4982 O 0 0 -4.8136 1.5414 -3.6352 O 0 0 -2.9047 -0.6214 -0.9073 O 0 0 -5.3212 -1.2966 -1.6604 O 0 0 -3.2507 -2.8416 -2.0796 O 0 0 2.8504 2.7432 2.1083 O 0 0 -0.6751 2.0954 1.7015 O 0 0 4.5367 -2.1331 4.4629 H 0 0 -0.4528 -0.6834 0.6662 H 0 0 1.1461 -5.2371 4.5417 H 0 0 -0.0771 -4.6294 3.4493 H 0 0 1.6604 2.9577 -0.5441 H 0 0 0.5627 3.7184 1.4766 H 0 0 3.0651 0.5630 0.9672 H 0 0 1.4312 1.6227 3.0504 H 0 0 -0.8659 3.3230 -0.9826 H 0 0 -1.0503 1.5593 -0.8476 H 0 0 -0.7485 -0.3915 -1.8945 H 0 0 -2.3393 0.2653 -5.7648 H 0 0 -3.1490 0.2724 -0.5859 H 0 0 -2.2974 -2.9526 -2.2807 H 0 0 3.1292 2.9737 1.2060 H 0 0 -0.7911 2.2899 2.6472 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 23 > 2.03816 > -13.08813 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7248 -1.8976 4.4010 N 0 0 4.1174 -2.8014 3.5961 C 0 0 4.1694 -0.6580 4.5308 C 0 0 2.9929 -2.6596 2.8679 N 0 0 2.9912 -0.4069 3.8104 C 0 0 2.4791 -1.4298 3.0258 C 0 0 2.1990 0.7121 3.7208 N 0 0 1.2259 0.3783 2.8996 C 0 0 1.3470 -0.9108 2.4542 N 0 0 4.7525 0.2995 5.3395 N 0 0 -1.9840 -0.8517 -4.4270 P 0 0 -2.8744 0.1700 -3.5547 O 0 0 -3.3552 1.6827 -3.8452 P 0 0 -4.0676 2.1277 -2.4661 O 0 0 -3.5828 2.1328 -0.9265 P 0 0 -1.4186 -0.7871 0.4343 C 0 0 2 0 0 0 -0.8776 -1.1200 1.7212 O 0 0 -0.2201 -0.4789 -0.4591 C 0 0 2 0 0 0 0.4610 -1.6156 1.5421 C 0 0 1 0 0 0 0.8335 -1.4333 0.0691 C 0 0 1 0 0 0 -2.4334 0.3345 0.5872 C 0 0 -2.9638 0.6604 -0.6864 O 0 0 -2.2881 3.1024 -0.9355 O 0 0 -4.6489 2.5362 0.0510 O 0 0 -1.9756 2.5252 -3.8519 O 0 0 -4.2045 1.8581 -5.0696 O 0 0 -2.8981 -1.2104 -5.7095 O 0 0 -0.6044 -0.3640 -4.7606 O 0 0 -2.0116 -2.2142 -3.5568 O 0 0 0.7389 -2.6861 -0.6047 O 0 0 0.2144 0.8616 -0.2678 O 0 0 4.6031 -3.7690 3.5302 H 0 0 0.4158 1.0285 2.5988 H 0 0 5.6018 0.0805 5.8420 H 0 0 4.3388 1.2176 5.4299 H 0 0 -1.9245 -1.6838 0.0532 H 0 0 -0.4602 -0.6199 -1.5173 H 0 0 0.4598 -2.6700 1.8420 H 0 0 1.8561 -1.0676 -0.0687 H 0 0 -1.9823 1.2158 1.0573 H 0 0 -3.2534 0.0160 1.2401 H 0 0 -1.5544 2.9055 -1.5560 H 0 0 -1.4092 2.4989 -4.6523 H 0 0 -2.9488 -0.5681 -6.4490 H 0 0 -2.8783 -2.5973 -3.3041 H 0 0 -0.1534 -3.0452 -0.4648 H 0 0 1.0039 0.9938 -0.8198 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 24 > 2.05189 > -13.0744 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9939 -3.6515 2.6572 N 0 0 1.1531 -2.4864 3.3285 C 0 0 1.0567 -3.6358 1.2944 C 0 0 1.3737 -1.2528 2.8346 N 0 0 1.2859 -2.3955 0.6792 C 0 0 1.4268 -1.2821 1.4940 C 0 0 1.4012 -2.0427 -0.6428 N 0 0 1.6045 -0.7425 -0.6336 C 0 0 1.6201 -0.2306 0.6359 N 0 0 0.8951 -4.7977 0.5634 N 0 0 -2.7870 -2.5861 -0.5424 P 0 0 -3.6536 -1.3363 -1.0820 O 0 0 -3.2902 0.2340 -1.1673 P 0 0 -2.0881 0.3188 -2.2403 O 0 0 -1.2023 1.5735 -2.7371 P 0 0 1.4776 3.1006 -0.2650 C 0 0 2 0 0 0 2.2843 1.9184 -0.0932 O 0 0 0.6753 3.2464 1.0210 C 0 0 2 0 0 0 1.7968 1.1598 1.0295 C 0 0 1 0 0 0 0.5011 1.8174 1.4867 C 0 0 1 0 0 0 0.6788 2.9741 -1.5644 C 0 0 -0.2832 1.9350 -1.4603 O 0 0 -0.1718 0.9012 -3.7863 O 0 0 -2.0012 2.7159 -3.2940 O 0 0 -4.5488 0.8695 -1.9578 O 0 0 -2.9992 0.8778 0.1567 O 0 0 -1.6214 -2.7908 -1.6415 O 0 0 -2.2990 -2.4538 0.8707 O 0 0 -3.7573 -3.8552 -0.7913 O 0 0 0.3403 1.7508 2.8948 O 0 0 -0.5627 3.9011 0.8274 O 0 0 1.0947 -2.5578 4.4092 H 0 0 1.7435 -0.1331 -1.5155 H 0 0 0.7287 -5.6714 1.0438 H 0 0 0.9375 -4.7819 -0.4466 H 0 0 2.1622 3.9493 -0.3757 H 0 0 1.2498 3.8226 1.7567 H 0 0 2.5735 1.1726 1.8033 H 0 0 -0.3858 1.3561 1.0412 H 0 0 1.3532 2.7354 -2.3935 H 0 0 0.1612 3.9122 -1.7889 H 0 0 0.3607 0.1292 -3.4997 H 0 0 -4.7986 0.4954 -2.8294 H 0 0 -0.8419 -2.1961 -1.6222 H 0 0 -4.1102 -4.0114 -1.6930 H 0 0 1.1268 2.1430 3.3106 H 0 0 -1.0488 3.8613 1.6687 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 25 > 2.05846 > -13.06783 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1770 -3.2740 3.9437 N 0 0 3.9256 -2.3814 3.2532 C 0 0 1.8173 -3.1888 3.8656 C 0 0 3.5153 -1.3725 2.4608 N 0 0 1.2861 -2.1675 3.0627 C 0 0 2.1750 -1.3259 2.4108 C 0 0 -0.0102 -1.8111 2.7788 N 0 0 0.0873 -0.7733 1.9748 C 0 0 1.3902 -0.4426 1.7169 N 0 0 1.0115 -4.0760 4.5546 N 0 0 -3.2155 -2.3438 -4.2115 P 0 0 -3.2041 -0.8804 -3.5349 O 0 0 -2.9936 -0.4155 -2.0044 P 0 0 -3.2347 1.1795 -2.0252 O 0 0 -2.3661 2.3940 -2.6390 P 0 0 0.6372 2.3518 -0.1204 C 0 0 2 0 0 0 0.9008 0.9359 -0.1273 O 0 0 0.9741 2.8245 1.2887 C 0 0 2 0 0 0 1.8808 0.6441 0.8845 C 0 0 1 0 0 0 2.1410 1.9335 1.6649 C 0 0 1 0 0 0 -0.8003 2.5914 -0.5554 C 0 0 -0.9128 2.2752 -1.9403 O 0 0 -2.0831 1.9304 -4.1626 O 0 0 -3.0148 3.7430 -2.5203 O 0 0 -4.3088 -0.9816 -1.2535 O 0 0 -1.6944 -0.8485 -1.3901 O 0 0 -1.6988 -2.8807 -4.0686 O 0 0 -4.2610 -3.2807 -3.6808 O 0 0 -3.3504 -2.0293 -5.7918 O 0 0 3.3653 2.5178 1.2269 O 0 0 -0.1149 2.5791 2.1702 O 0 0 4.9997 -2.4958 3.3530 H 0 0 -0.7496 -0.2306 1.5567 H 0 0 1.4335 -4.7953 5.1261 H 0 0 0.0044 -4.0124 4.4913 H 0 0 1.3296 2.7939 -0.8478 H 0 0 1.2048 3.8942 1.3069 H 0 0 2.7787 0.2780 0.3732 H 0 0 2.2279 1.7690 2.7435 H 0 0 -1.0778 3.6406 -0.4141 H 0 0 -1.4952 1.9511 -0.0024 H 0 0 -1.6580 1.0608 -4.3210 H 0 0 -5.1936 -0.7423 -1.6029 H 0 0 -1.4048 -3.2467 -3.2074 H 0 0 -2.6944 -1.4347 -6.2140 H 0 0 3.3275 2.6259 0.2616 H 0 0 0.1665 2.8445 3.0623 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 26 > 2.06085 > -13.06544 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.0964 -3.8776 0.1873 N 0 0 1.5888 -2.7582 -0.3791 C 0 0 2.7159 -3.7751 1.3984 C 0 0 1.6029 -1.4974 0.0918 N 0 0 2.7800 -2.4985 1.9790 C 0 0 2.2159 -1.4372 1.2839 C 0 0 3.3211 -2.0674 3.1660 N 0 0 3.0905 -0.7729 3.1954 C 0 0 2.4255 -0.3402 2.0760 N 0 0 3.2532 -4.8895 2.0154 N 0 0 -4.9087 0.1628 -0.7174 P 0 0 -4.3612 -0.2963 -2.1648 O 0 0 -2.9233 -0.8479 -2.6467 P 0 0 -1.8769 0.2995 -2.2171 O 0 0 -1.5690 1.7559 -2.8390 P 0 0 0.9293 2.0284 0.0483 C 0 0 2 0 0 0 2.1191 1.3261 0.4373 O 0 0 -0.1597 1.5738 1.0168 C 0 0 2 0 0 0 2.0353 1.0410 1.8432 C 0 0 1 0 0 0 0.6124 1.3649 2.3058 C 0 0 1 0 0 0 0.6555 1.7787 -1.4265 C 0 0 -0.5357 2.4487 -1.8072 O 0 0 -0.6777 1.4340 -4.1496 O 0 0 -2.7944 2.5777 -3.1196 O 0 0 -2.6046 -2.0497 -1.6130 O 0 0 -2.8571 -1.2428 -4.0932 O 0 0 -6.3757 0.7702 -1.0155 O 0 0 -4.8858 -0.9172 0.3250 O 0 0 -4.0256 1.4668 -0.3558 O 0 0 0.6241 2.5701 3.0675 O 0 0 -0.7230 0.3378 0.5986 O 0 0 1.1068 -2.8971 -1.3408 H 0 0 3.3770 -0.1022 3.9941 H 0 0 3.1872 -5.7913 1.5636 H 0 0 3.7134 -4.8112 2.9122 H 0 0 1.1182 3.0985 0.2049 H 0 0 -0.9630 2.3136 1.0921 H 0 0 2.7805 1.6699 2.3455 H 0 0 0.1846 0.5841 2.9429 H 0 0 0.5953 0.7058 -1.6391 H 0 0 1.4814 2.1661 -2.0330 H 0 0 0.1290 0.8840 -4.0566 H 0 0 -2.6175 -1.8627 -0.6502 H 0 0 -6.9554 1.0011 -0.2589 H 0 0 -4.0002 2.2129 -0.9920 H 0 0 1.0140 3.2746 2.5228 H 0 0 -1.3827 0.0774 1.2639 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 27 > 2.11656 > -13.00973 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1048 -3.5297 2.0297 N 0 0 -0.0727 -2.5497 1.1133 C 0 0 1.1037 -3.3934 2.9481 C 0 0 0.6193 -1.4049 0.9613 N 0 0 1.8844 -2.2289 2.8773 C 0 0 1.5896 -1.3056 1.8830 C 0 0 2.9419 -1.7986 3.6411 N 0 0 3.2825 -0.6373 3.1264 C 0 0 2.4961 -0.2944 2.0560 N 0 0 1.3277 -4.3693 3.9012 N 0 0 -3.0875 -2.1126 -2.9030 P 0 0 -3.7971 -0.6718 -2.7561 O 0 0 -3.8099 0.4050 -1.5547 P 0 0 -2.3731 1.1326 -1.6237 O 0 0 -1.6286 1.9725 -2.7835 P 0 0 1.5156 1.7502 -0.5646 C 0 0 2 0 0 0 2.3453 0.6824 -0.0837 O 0 0 0.7330 2.2454 0.6484 C 0 0 2 0 0 0 2.6438 0.9372 1.2990 C 0 0 1 0 0 0 1.7287 2.0667 1.7787 C 0 0 1 0 0 0 0.6790 1.2538 -1.7330 C 0 0 -0.1599 2.3015 -2.1936 O 0 0 -1.3613 0.8883 -3.9528 O 0 0 -2.3835 3.1873 -3.2418 O 0 0 -4.8375 1.5391 -2.0764 O 0 0 -4.1536 -0.1650 -0.2092 O 0 0 -3.6683 -2.9912 -1.6776 O 0 0 -3.2432 -2.7549 -4.2506 O 0 0 -1.5518 -1.8473 -2.4741 O 0 0 2.4944 3.2573 1.9472 O 0 0 -0.4024 1.4218 0.8829 O 0 0 -0.8803 -2.7110 0.4080 H 0 0 4.0819 -0.0024 3.4842 H 0 0 0.7440 -5.1942 3.9181 H 0 0 2.0722 -4.2686 4.5777 H 0 0 2.1820 2.5515 -0.9090 H 0 0 0.3913 3.2766 0.5113 H 0 0 3.7025 1.2189 1.3544 H 0 0 1.2532 1.8479 2.7406 H 0 0 0.0946 0.3731 -1.4486 H 0 0 1.3296 0.9398 -2.5562 H 0 0 -0.8888 0.0560 -3.7388 H 0 0 -4.6750 1.9604 -2.9473 H 0 0 -4.5562 -3.3986 -1.7656 H 0 0 -1.3683 -1.4532 -1.5950 H 0 0 2.9180 3.4732 1.0992 H 0 0 -0.8403 1.7522 1.6858 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 28 > 2.20747 > -12.91882 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3961 -3.0406 4.4311 N 0 0 3.0163 -1.8013 4.8227 C 0 0 3.2777 -3.3773 3.1141 C 0 0 2.5139 -0.7995 4.0760 N 0 0 2.7636 -2.3998 2.2481 C 0 0 2.4158 -1.1716 2.7902 C 0 0 2.5189 -2.4165 0.8962 N 0 0 2.0283 -1.2263 0.6217 C 0 0 1.9471 -0.4337 1.7349 N 0 0 3.6507 -4.6312 2.6675 N 0 0 -4.6764 -0.6265 -1.9874 P 0 0 -3.9331 -0.6250 -3.4185 O 0 0 -2.3742 -0.7018 -3.8258 P 0 0 -1.6696 0.4629 -2.9619 O 0 0 -1.6829 2.0681 -3.1248 P 0 0 0.3692 2.1348 0.1303 C 0 0 2 0 0 0 1.6239 1.5759 0.5491 O 0 0 -0.7122 1.3216 0.8371 C 0 0 2 0 0 0 1.4374 0.9260 1.8196 C 0 0 1 0 0 0 -0.0528 0.9885 2.1607 C 0 0 1 0 0 0 0.3002 2.1472 -1.3889 C 0 0 -0.9663 2.6409 -1.7948 O 0 0 -0.6152 2.3429 -4.3081 O 0 0 -3.0437 2.6491 -3.3816 O 0 0 -1.8493 -2.0570 -3.1182 O 0 0 -2.1073 -0.6316 -5.3012 O 0 0 -4.5629 -2.1451 -1.4489 O 0 0 -4.1935 0.4132 -1.0181 O 0 0 -6.2412 -0.4888 -2.3708 O 0 0 -0.2837 2.0346 3.1009 O 0 0 -0.9800 0.1198 0.1251 O 0 0 3.1332 -1.5893 5.8801 H 0 0 1.7170 -0.8940 -0.3592 H 0 0 4.0179 -5.3072 3.3235 H 0 0 3.5587 -4.8786 1.6915 H 0 0 0.3355 3.1675 0.5006 H 0 0 -1.6440 1.8880 0.9319 H 0 0 2.0560 1.4572 2.5521 H 0 0 -0.4272 0.0620 2.6078 H 0 0 0.4890 1.1486 -1.7978 H 0 0 1.0789 2.8011 -1.7963 H 0 0 0.2928 1.9814 -4.2258 H 0 0 -1.9449 -2.1543 -2.1473 H 0 0 -3.7434 -2.4299 -0.9921 H 0 0 -6.6364 -1.1398 -2.9889 H 0 0 0.0876 2.8588 2.7439 H 0 0 -1.6453 -0.3765 0.6317 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 29 > 2.24082 > -12.88547 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7148 -2.3011 5.2095 N 0 0 4.1616 -1.1645 4.6250 C 0 0 2.6063 -2.9104 4.6976 C 0 0 3.6560 -0.5098 3.5619 N 0 0 2.0009 -2.3058 3.5852 C 0 0 2.5702 -1.1422 3.0894 C 0 0 0.8942 -2.6530 2.8488 N 0 0 0.7896 -1.7198 1.9264 C 0 0 1.7833 -0.7833 2.0263 N 0 0 2.1126 -4.0714 5.2619 N 0 0 -4.3434 -1.6866 -2.3137 P 0 0 -3.2989 -0.5887 -2.8619 O 0 0 -3.1504 0.1548 -4.2847 P 0 0 -1.8354 1.0776 -4.1294 O 0 0 -1.5411 2.3486 -3.1769 P 0 0 0.5458 1.2077 -0.4623 C 0 0 2 0 0 0 1.4312 0.1319 -0.1147 O 0 0 0.0789 1.8129 0.8582 C 0 0 2 0 0 0 1.9802 0.3904 1.1903 C 0 0 1 0 0 0 1.2996 1.6449 1.7415 C 0 0 1 0 0 0 -0.5498 0.6855 -1.3792 C 0 0 -1.4615 1.7296 -1.6846 O 0 0 -0.0106 2.7392 -3.5253 O 0 0 -2.5158 3.4810 -3.3202 O 0 0 -2.6629 -1.0206 -5.2817 O 0 0 -4.3766 0.8897 -4.7420 O 0 0 -4.3142 -2.8803 -3.4017 O 0 0 -4.1003 -2.1310 -0.9006 O 0 0 -5.7893 -1.0019 -2.5486 O 0 0 2.1700 2.7639 1.5923 O 0 0 -1.0031 1.0628 1.3959 O 0 0 5.0450 -0.7238 5.0742 H 0 0 0.0175 -1.6775 1.1704 H 0 0 2.5790 -4.4745 6.0632 H 0 0 1.2906 -4.5215 4.8828 H 0 0 1.1430 1.9535 -1.0022 H 0 0 -0.2423 2.8518 0.7329 H 0 0 3.0617 0.5217 1.0690 H 0 0 1.0546 1.5642 2.8054 H 0 0 -1.1037 -0.1334 -0.9076 H 0 0 -0.1105 0.2657 -2.2913 H 0 0 0.1705 3.2658 -4.3328 H 0 0 -1.8630 -1.5377 -5.0477 H 0 0 -3.5831 -3.5333 -3.3683 H 0 0 -6.0268 -0.6931 -3.4488 H 0 0 2.4364 2.8261 0.6596 H 0 0 -1.2315 1.4558 2.2556 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 30 > 2.24369 > -12.8826 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9774 -2.9009 4.7186 N 0 0 3.0359 -1.5563 4.8677 C 0 0 2.4851 -3.4109 3.5527 C 0 0 2.6640 -0.5961 3.9995 N 0 0 2.0698 -2.4912 2.5779 C 0 0 2.1881 -1.1402 2.8685 C 0 0 1.5382 -2.6703 1.3239 N 0 0 1.3342 -1.4550 0.8620 C 0 0 1.7090 -0.4924 1.7600 N 0 0 2.4041 -4.7765 3.3548 N 0 0 -2.5951 -2.5050 -2.2787 P 0 0 -3.7377 -1.4807 -2.7691 O 0 0 -3.6844 -0.0815 -3.5681 P 0 0 -2.6893 0.8530 -2.7057 O 0 0 -2.1473 2.3502 -2.9778 P 0 0 0.4595 2.1030 -0.0704 C 0 0 2 0 0 0 1.5968 1.2695 0.2000 O 0 0 -0.5485 1.8163 1.0387 C 0 0 2 0 0 0 1.6140 0.9507 1.6035 C 0 0 1 0 0 0 0.3492 1.5423 2.2291 C 0 0 1 0 0 0 -0.0304 1.8516 -1.4882 C 0 0 -1.1511 2.6809 -1.7494 O 0 0 -1.1755 2.1844 -4.2601 O 0 0 -3.2372 3.3662 -3.1667 O 0 0 -2.8326 -0.4200 -4.8995 O 0 0 -5.0295 0.5293 -3.8357 O 0 0 -2.0718 -3.2360 -3.6205 O 0 0 -1.5110 -1.8937 -1.4406 O 0 0 -3.4265 -3.6704 -1.5265 O 0 0 0.6710 2.7624 2.8921 O 0 0 -1.3051 0.6506 0.7360 O 0 0 3.4358 -1.2080 5.8139 H 0 0 0.9196 -1.2212 -0.1085 H 0 0 2.7154 -5.4065 4.0817 H 0 0 2.0361 -5.1509 2.4907 H 0 0 0.7956 3.1444 0.0156 H 0 0 -1.2378 2.6544 1.1823 H 0 0 2.5300 1.3797 2.0261 H 0 0 -0.1094 0.8811 2.9713 H 0 0 -0.2839 0.7970 -1.6393 H 0 0 0.7639 2.0906 -2.2039 H 0 0 -0.4581 1.5164 -4.2339 H 0 0 -1.9275 -0.7844 -4.8051 H 0 0 -1.3996 -2.7893 -4.1771 H 0 0 -4.1443 -4.1287 -2.0132 H 0 0 1.1245 3.3468 2.2614 H 0 0 -1.8956 0.4822 1.4900 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 31 > 2.25306 > -12.87323 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4395 -3.9936 1.1885 N 0 0 1.5193 -3.3499 0.6859 C 0 0 -0.5466 -3.2571 1.7771 C 0 0 1.7825 -2.0292 0.6746 N 0 0 -0.3657 -1.8664 1.8218 C 0 0 0.7910 -1.3436 1.2651 C 0 0 -1.1485 -0.8619 2.3325 N 0 0 -0.4821 0.2484 2.0939 C 0 0 0.6977 0.0148 1.4426 N 0 0 -1.6709 -3.8677 2.3000 N 0 0 -1.0344 -3.4177 -2.3447 P 0 0 -0.9759 -1.8824 -1.8552 O 0 0 -2.1334 -0.7970 -1.5647 P 0 0 -1.3355 0.5664 -1.2425 O 0 0 -1.8479 2.0785 -1.0082 P 0 0 1.8467 2.3899 -0.8700 C 0 0 2 0 0 0 1.6319 1.0316 -0.4364 O 0 0 2.2361 3.1780 0.3767 C 0 0 2 0 0 0 1.6910 0.9739 1.0005 C 0 0 1 0 0 0 1.5583 2.4101 1.4926 C 0 0 1 0 0 0 0.6036 2.8587 -1.6278 C 0 0 -0.5139 2.9540 -0.7540 O 0 0 -2.3621 2.5471 -2.4685 O 0 0 -2.8813 2.2159 0.0729 O 0 0 -2.7746 -0.5234 -3.0233 O 0 0 -3.1262 -1.2029 -0.5150 O 0 0 -1.9160 -3.3973 -3.6983 O 0 0 0.3037 -4.0820 -2.4916 O 0 0 -2.0118 -4.1347 -1.2752 O 0 0 2.2085 2.6055 2.7367 O 0 0 1.8245 4.5294 0.3282 O 0 0 2.2708 -3.9846 0.2290 H 0 0 -0.8235 1.2349 2.3726 H 0 0 -1.7650 -4.8726 2.2450 H 0 0 -2.4016 -3.3194 2.7330 H 0 0 2.6856 2.3780 -1.5754 H 0 0 3.3255 3.1629 0.5056 H 0 0 2.6680 0.5603 1.2829 H 0 0 0.5250 2.7483 1.6053 H 0 0 0.3824 2.1610 -2.4423 H 0 0 0.7705 3.8474 -2.0663 H 0 0 -1.7579 2.4753 -3.2374 H 0 0 -2.1832 -0.2507 -3.7566 H 0 0 -1.4874 -3.1316 -4.5395 H 0 0 -2.9090 -3.7657 -1.1306 H 0 0 3.1378 2.3361 2.6420 H 0 0 2.0224 4.9260 1.1938 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 32 > 2.26906 > -12.85723 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6637 -1.7485 5.8877 N 0 0 4.3826 -1.2275 4.8650 C 0 0 2.3072 -1.8278 5.7616 C 0 0 3.9445 -0.7513 3.6837 N 0 0 1.7480 -1.3563 4.5630 C 0 0 2.6085 -0.8490 3.6006 C 0 0 0.4462 -1.2912 4.1274 N 0 0 0.5126 -0.7549 2.9271 C 0 0 1.8010 -0.4724 2.5598 N 0 0 1.5312 -2.3514 6.7788 N 0 0 -3.6340 0.3869 -6.1944 P 0 0 -4.2680 -0.3064 -4.8841 O 0 0 -4.2766 0.1192 -3.3284 P 0 0 -2.7249 0.1465 -2.8895 O 0 0 -1.6621 -1.0488 -2.6673 P 0 0 0.9639 0.8761 -0.4871 C 0 0 2 0 0 0 1.3670 -0.2889 0.2574 O 0 0 1.0748 2.0425 0.4874 C 0 0 2 0 0 0 2.2524 0.1229 1.3128 C 0 0 1 0 0 0 2.2679 1.6522 1.3378 C 0 0 1 0 0 0 -0.4263 0.6389 -1.0577 C 0 0 -0.3291 -0.3400 -2.0887 O 0 0 -2.2647 -1.8696 -1.4101 O 0 0 -1.4251 -1.8988 -3.8826 O 0 0 -4.6843 1.6835 -3.3574 O 0 0 -5.1548 -0.7299 -2.4556 O 0 0 -3.8541 -0.6928 -7.3758 O 0 0 -4.1615 1.7575 -6.5047 O 0 0 -2.0386 0.3363 -5.9409 O 0 0 3.4721 2.1259 0.7396 O 0 0 -0.0869 2.1216 1.3045 O 0 0 5.4554 -1.1894 5.0199 H 0 0 -0.3364 -0.5533 2.2883 H 0 0 1.9730 -2.6780 7.6275 H 0 0 0.5269 -2.4133 6.6808 H 0 0 1.6926 0.9860 -1.3001 H 0 0 1.1944 2.9934 -0.0413 H 0 0 3.2399 -0.2980 1.0910 H 0 0 2.2276 2.0614 2.3523 H 0 0 -0.8268 1.5583 -1.4955 H 0 0 -1.1094 0.2744 -0.2851 H 0 0 -2.4978 -1.3920 -0.5865 H 0 0 -4.1468 2.3032 -3.8954 H 0 0 -4.7330 -0.7507 -7.8076 H 0 0 -1.6157 -0.5298 -5.7577 H 0 0 3.5383 1.7546 -0.1563 H 0 0 0.0453 2.8557 1.9282 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 33 > 2.28538 > -12.84091 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8504 -3.6048 2.8252 N 0 0 0.4210 -2.8402 1.7953 C 0 0 1.8483 -3.1266 3.6224 C 0 0 0.8472 -1.6206 1.4186 N 0 0 2.3660 -1.8586 3.3112 C 0 0 1.8289 -1.1838 2.2227 C 0 0 3.3554 -1.1130 3.9044 N 0 0 3.4239 -0.0105 3.1910 C 0 0 2.5181 -0.0023 2.1596 N 0 0 2.3218 -3.8696 4.6880 N 0 0 -4.9176 0.6913 -1.9227 P 0 0 -4.3829 0.3892 -3.4154 O 0 0 -2.8898 0.4617 -4.0244 P 0 0 -2.0623 -0.6541 -3.2045 O 0 0 -0.4861 -0.9971 -3.1823 P 0 0 0.6972 1.4570 -0.3736 C 0 0 2 0 0 0 1.7950 0.5994 -0.0074 O 0 0 0.2204 2.0926 0.9274 C 0 0 2 0 0 0 2.3826 1.0918 1.2085 C 0 0 1 0 0 0 1.5060 2.2379 1.7175 C 0 0 1 0 0 0 -0.3495 0.6354 -1.1125 C 0 0 0.2057 0.2072 -2.3529 O 0 0 -0.3913 -2.2809 -2.2031 O 0 0 0.1098 -1.2306 -4.5410 O 0 0 -3.0487 -0.1887 -5.4954 O 0 0 -2.2808 1.8335 -4.0128 O 0 0 -6.5274 0.6511 -2.0428 O 0 0 -4.3495 -0.1992 -0.8565 O 0 0 -4.6009 2.2630 -1.7107 O 0 0 2.1273 3.4842 1.4118 O 0 0 -0.6622 1.2181 1.6199 O 0 0 -0.3718 -3.2691 1.1927 H 0 0 4.1019 0.8133 3.3696 H 0 0 1.9248 -4.7799 4.8778 H 0 0 3.0639 -3.5132 5.2757 H 0 0 1.1181 2.2184 -1.0431 H 0 0 -0.3000 3.0373 0.7411 H 0 0 3.4001 1.4259 0.9694 H 0 0 1.3518 2.2090 2.8012 H 0 0 -1.2373 1.2403 -1.3212 H 0 0 -0.6429 -0.2428 -0.5326 H 0 0 -0.8023 -2.2477 -1.3136 H 0 0 -3.4444 -1.0819 -5.5785 H 0 0 -6.9810 -0.2183 -2.0631 H 0 0 -4.9413 2.9065 -2.3675 H 0 0 2.3049 3.5145 0.4565 H 0 0 -0.9135 1.6575 2.4500 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 34 > 2.28672 > -12.83957 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6106 -3.8644 3.1539 N 0 0 1.8008 -2.6854 3.7922 C 0 0 1.3554 -3.8499 1.8135 C 0 0 1.7748 -1.4383 3.2839 N 0 0 1.3081 -2.5960 1.1853 C 0 0 1.5198 -1.4701 1.9666 C 0 0 1.0806 -2.2395 -0.1212 N 0 0 1.1513 -0.9251 -0.1351 C 0 0 1.4042 -0.4079 1.1069 N 0 0 1.1534 -5.0267 1.1173 N 0 0 -2.9855 -1.6331 -0.5517 P 0 0 -2.1336 -0.7540 -1.6053 O 0 0 -2.4942 -0.3082 -3.1157 P 0 0 -1.1997 0.4988 -3.6407 O 0 0 -0.6703 1.9882 -3.3140 P 0 0 0.6798 2.8153 0.2964 C 0 0 2 0 0 0 1.6835 1.7846 0.2843 O 0 0 -0.4018 2.3506 1.2686 C 0 0 2 0 0 0 1.5628 0.9912 1.4776 C 0 0 1 0 0 0 0.3898 1.5518 2.2841 C 0 0 1 0 0 0 0.2489 3.1126 -1.1348 C 0 0 -0.2766 1.9441 -1.7496 O 0 0 0.7576 2.0435 -4.0719 O 0 0 -1.6223 3.0828 -3.7007 O 0 0 -2.4251 -1.6969 -3.9413 O 0 0 -3.7924 0.4319 -3.2582 O 0 0 -4.2055 -0.6736 -0.1038 O 0 0 -3.4078 -2.9840 -1.0515 O 0 0 -2.0501 -1.6834 0.7648 O 0 0 0.8860 2.4149 3.3049 O 0 0 -1.3494 1.4996 0.6421 O 0 0 2.0003 -2.7568 4.8560 H 0 0 1.0255 -0.3115 -1.0156 H 0 0 1.1942 -5.9104 1.6063 H 0 0 0.9631 -5.0126 0.1244 H 0 0 1.1660 3.7100 0.7055 H 0 0 -0.9357 3.2059 1.6955 H 0 0 2.5136 1.0634 2.0188 H 0 0 -0.2043 0.7756 2.7763 H 0 0 1.1142 3.4430 -1.7191 H 0 0 -0.5124 3.8988 -1.1515 H 0 0 1.4223 1.3487 -3.8785 H 0 0 -1.6066 -2.2353 -3.8935 H 0 0 -4.9808 -0.5848 -0.6981 H 0 0 -1.7351 -0.8429 1.1586 H 0 0 1.4587 3.0834 2.8927 H 0 0 -2.0286 1.2861 1.3045 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 35 > 2.31489 > -12.8114 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5496 -0.2709 5.5836 N 0 0 0.9573 0.3488 4.5364 C 0 0 2.1293 -1.4889 5.3808 C 0 0 0.8471 -0.0723 3.2628 N 0 0 2.0674 -2.0188 4.0820 C 0 0 1.4277 -1.2712 3.1022 C 0 0 2.5424 -3.1972 3.5597 N 0 0 2.2016 -3.1687 2.2900 C 0 0 1.5239 -2.0214 1.9612 N 0 0 2.7479 -2.1610 6.4187 N 0 0 -3.7175 -0.8714 -4.2935 P 0 0 -3.6332 0.7353 -4.4018 O 0 0 -2.4798 1.7805 -3.9762 P 0 0 -2.1842 1.4567 -2.4247 O 0 0 -3.0618 1.7255 -1.0967 P 0 0 0.0118 0.1812 -0.2453 C 0 0 2 0 0 0 -0.1289 -0.8904 0.7066 O 0 0 1.5119 0.4166 -0.3628 C 0 0 2 0 0 0 1.0431 -1.7192 0.6225 C 0 0 1 0 0 0 2.0705 -0.9869 -0.2438 C 0 0 1 0 0 0 -0.7963 1.3825 0.2233 C 0 0 -2.1843 1.0808 0.1008 O 0 0 -2.9256 3.3206 -0.8638 O 0 0 -4.4763 1.2272 -1.1583 O 0 0 -1.1607 1.2295 -4.7312 O 0 0 -2.8026 3.2178 -4.2642 O 0 0 -2.6490 -1.4220 -5.3728 O 0 0 -3.5172 -1.4129 -2.9072 O 0 0 -5.1457 -1.2531 -4.9448 O 0 0 2.0986 -1.5808 -1.5393 O 0 0 1.9807 1.2129 0.7173 O 0 0 0.5126 1.3137 4.7541 H 0 0 2.4181 -3.9406 1.5639 H 0 0 2.7708 -1.7457 7.3399 H 0 0 3.1757 -3.0640 6.2651 H 0 0 -0.3868 -0.2008 -1.1936 H 0 0 1.7629 0.9199 -1.3020 H 0 0 0.7325 -2.6717 0.1761 H 0 0 3.0865 -1.0157 0.1637 H 0 0 -0.5511 2.2735 -0.3635 H 0 0 -0.6128 1.5993 1.2800 H 0 0 -3.4816 3.9254 -1.3995 H 0 0 -0.8829 0.3007 -4.5821 H 0 0 -2.7246 -1.1309 -6.3063 H 0 0 -5.3485 -0.9498 -5.8552 H 0 0 2.4238 -2.4913 -1.4340 H 0 0 2.9457 1.2903 0.6255 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 36 > 2.3346 > -12.79169 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4901 -3.6858 3.8447 N 0 0 2.1567 -3.5368 2.6754 C 0 0 0.5645 -2.7465 4.1956 C 0 0 2.0424 -2.5557 1.7594 N 0 0 0.3679 -1.6790 3.3057 C 0 0 1.1230 -1.6562 2.1425 C 0 0 -0.4671 -0.5892 3.3595 N 0 0 -0.2235 0.0843 2.2551 C 0 0 0.7306 -0.5213 1.4826 N 0 0 -0.1404 -2.8534 5.3799 N 0 0 -1.1868 -2.1085 -2.8068 P 0 0 -2.1083 -0.7929 -2.6847 O 0 0 -2.6650 0.2440 -3.7878 P 0 0 -3.2730 1.4666 -2.9220 O 0 0 -2.7185 2.1497 -1.5655 P 0 0 0.7887 1.9445 -0.8993 C 0 0 2 0 0 0 0.2353 0.6858 -0.4725 O 0 0 1.9420 2.2302 0.0544 C 0 0 2 0 0 0 1.2569 -0.0626 0.2076 C 0 0 1 0 0 0 2.4814 0.8430 0.3446 C 0 0 1 0 0 0 -0.3121 2.9959 -0.9230 C 0 0 -1.2330 2.6544 -1.9536 O 0 0 -3.5719 3.5182 -1.4562 O 0 0 -2.8091 1.2635 -0.3563 O 0 0 -1.3225 0.8715 -4.4349 O 0 0 -3.6158 -0.3474 -4.7870 O 0 0 -0.9313 -2.5732 -1.2808 O 0 0 -1.7318 -3.1831 -3.7017 O 0 0 0.2528 -1.5314 -3.2638 O 0 0 3.4526 0.4813 -0.6343 O 0 0 1.4604 2.8142 1.2585 O 0 0 2.8796 -4.3127 2.4473 H 0 0 -0.7069 1.0094 1.9723 H 0 0 0.0307 -3.6370 5.9950 H 0 0 -0.8271 -2.1567 5.6355 H 0 0 1.1664 1.7778 -1.9160 H 0 0 2.6731 2.9092 -0.3953 H 0 0 1.4656 -0.9540 -0.3947 H 0 0 2.9628 0.7630 1.3245 H 0 0 0.0999 3.9817 -1.1585 H 0 0 -0.8393 3.0570 0.0347 H 0 0 -3.5818 4.1320 -2.2210 H 0 0 -0.6577 1.2810 -3.8412 H 0 0 -1.6343 -3.0716 -0.8125 H 0 0 0.6728 -0.8272 -2.7259 H 0 0 3.0322 0.5061 -1.5104 H 0 0 2.2226 2.9322 1.8506 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 37 > 2.38 > -12.74629 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1773 -3.6704 3.1145 N 0 0 2.9045 -2.5430 3.2990 C 0 0 1.0807 -3.6171 2.3043 C 0 0 2.7041 -1.3165 2.7794 N 0 0 0.7823 -2.3800 1.7130 C 0 0 1.6193 -1.3089 1.9892 C 0 0 -0.2302 -1.9951 0.8693 N 0 0 -0.0164 -0.7179 0.6373 C 0 0 1.0984 -0.2572 1.2833 N 0 0 0.3060 -4.7402 2.0836 N 0 0 -2.7659 -2.5999 -1.4896 P 0 0 -2.3706 -1.1597 -2.1016 O 0 0 -3.1714 0.2412 -2.1037 P 0 0 -2.3654 1.1846 -3.1313 O 0 0 -0.8896 1.8334 -3.1065 P 0 0 1.0194 2.9422 -0.0254 C 0 0 2 0 0 0 1.5097 1.5932 -0.0984 O 0 0 0.1598 2.9918 1.2341 C 0 0 2 0 0 0 1.6343 1.0914 1.2441 C 0 0 1 0 0 0 0.9108 2.0667 2.1765 C 0 0 1 0 0 0 0.3719 3.3212 -1.3512 C 0 0 -0.7546 2.5042 -1.6423 O 0 0 0.0922 0.5502 -3.0364 O 0 0 -0.6145 2.7578 -4.2579 O 0 0 -4.5312 -0.1010 -2.9091 O 0 0 -3.3944 0.8378 -0.7448 O 0 0 -1.4672 -3.5112 -1.8007 O 0 0 -3.2040 -2.6012 -0.0549 O 0 0 -3.8653 -3.1686 -2.5299 O 0 0 1.8697 2.8056 2.9291 O 0 0 -1.1394 2.4688 1.0020 O 0 0 3.7639 -2.6427 3.9531 H 0 0 -0.6319 -0.0867 0.0124 H 0 0 0.5538 -5.6135 2.5275 H 0 0 -0.5056 -4.6975 1.4824 H 0 0 1.8996 3.5827 0.1170 H 0 0 0.0599 4.0169 1.6048 H 0 0 2.7055 1.0265 1.4673 H 0 0 0.2582 1.5609 2.8952 H 0 0 1.1095 3.2189 -2.1552 H 0 0 0.0342 4.3618 -1.3259 H 0 0 -0.0461 -0.1155 -2.3300 H 0 0 -4.4643 -0.4911 -3.8065 H 0 0 -0.6801 -3.4255 -1.2214 H 0 0 -4.7854 -2.8328 -2.4757 H 0 0 2.4693 3.2543 2.3095 H 0 0 -1.6175 2.4851 1.8486 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 38 > 2.41303 > -12.71326 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2665 -3.4793 0.7322 N 0 0 0.6983 -2.3475 0.2552 C 0 0 2.4101 -3.3765 1.4677 C 0 0 1.1072 -1.0734 0.4026 N 0 0 2.9220 -2.0865 1.6788 C 0 0 2.2334 -1.0132 1.1292 C 0 0 4.0326 -1.6525 2.3609 N 0 0 4.0221 -0.3440 2.2306 C 0 0 2.9535 0.0939 1.4895 N 0 0 3.0286 -4.5031 1.9768 N 0 0 -5.3539 -0.6981 -2.7091 P 0 0 -4.4268 -0.5175 -1.4013 O 0 0 -3.1013 -1.3075 -0.9272 P 0 0 -1.9756 -0.8371 -1.9848 O 0 0 -1.4245 0.6226 -2.3969 P 0 0 1.0338 2.5834 -0.0163 C 0 0 2 0 0 0 2.0834 1.6041 -0.1032 O 0 0 0.4950 2.4661 1.4066 C 0 0 2 0 0 0 2.6865 1.4922 1.1972 C 0 0 1 0 0 0 1.7498 2.1627 2.2066 C 0 0 1 0 0 0 0.0521 2.3924 -1.1653 C 0 0 -0.5472 1.1048 -1.1279 O 0 0 -0.3134 0.2873 -3.5239 O 0 0 -2.4850 1.5882 -2.8412 O 0 0 -2.6803 -0.5498 0.4367 O 0 0 -3.2548 -2.7943 -0.7977 O 0 0 -6.5530 0.3667 -2.5143 O 0 0 -4.6331 -0.5888 -4.0210 O 0 0 -6.0809 -2.1228 -2.4715 O 0 0 2.3407 3.3746 2.6703 O 0 0 -0.4127 1.3823 1.5344 O 0 0 -0.2069 -2.4890 -0.3242 H 0 0 4.7540 0.3343 2.6481 H 0 0 2.6288 -5.4149 1.8016 H 0 0 3.8771 -4.4246 2.5209 H 0 0 1.5131 3.5638 -0.1380 H 0 0 -0.0160 3.3842 1.7134 H 0 0 3.6594 1.9965 1.1463 H 0 0 1.5581 1.5405 3.0869 H 0 0 0.5825 2.4935 -2.1183 H 0 0 -0.7378 3.1488 -1.1197 H 0 0 0.4034 -0.3459 -3.3063 H 0 0 -3.1602 -0.7627 1.2651 H 0 0 -6.3897 1.3094 -2.7306 H 0 0 -6.5808 -2.2660 -1.6400 H 0 0 2.5215 3.9420 1.9019 H 0 0 -0.6856 1.3366 2.4666 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 39 > 2.43125 > -12.69504 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0281 -4.0916 3.0935 N 0 0 1.9240 -3.7150 2.1504 C 0 0 -0.0157 -3.2589 3.3754 C 0 0 1.9453 -2.5898 1.4105 N 0 0 -0.0859 -2.0556 2.6566 C 0 0 0.9034 -1.8019 1.7184 C 0 0 -0.9879 -1.0200 2.6976 N 0 0 -0.5581 -0.1551 1.8033 C 0 0 0.5837 -0.5828 1.1809 N 0 0 -0.9555 -3.5990 4.3300 N 0 0 -0.8365 -2.0775 -2.8966 P 0 0 -2.2641 -1.3402 -3.0182 O 0 0 -2.9758 -0.1904 -2.1399 P 0 0 -1.9811 1.0772 -2.2196 O 0 0 -2.2510 2.6537 -2.0054 P 0 0 1.0064 2.2892 -0.6251 C 0 0 2 0 0 0 0.4387 0.9679 -0.5798 O 0 0 1.9565 2.3671 0.5657 C 0 0 2 0 0 0 1.3312 0.0975 0.1359 C 0 0 1 0 0 0 2.4837 0.9500 0.6644 C 0 0 1 0 0 0 -0.1162 3.3168 -0.6138 C 0 0 -0.7841 3.3209 -1.8729 O 0 0 -2.7420 3.1375 -3.4692 O 0 0 -3.2115 2.9837 -0.8992 O 0 0 -4.2305 0.2496 -3.0604 O 0 0 -3.3464 -0.6030 -0.7452 O 0 0 -0.6831 -2.4467 -1.3324 O 0 0 -0.6500 -3.2386 -3.8295 O 0 0 0.2343 -0.8859 -3.1133 O 0 0 3.6206 0.7911 -0.1808 O 0 0 1.2434 2.6901 1.7537 O 0 0 2.7323 -4.4149 1.9679 H 0 0 -1.0361 0.7867 1.5710 H 0 0 -0.8696 -4.4754 4.8261 H 0 0 -1.7281 -2.9805 4.5367 H 0 0 1.5651 2.3490 -1.5672 H 0 0 2.7321 3.1229 0.4077 H 0 0 1.6730 -0.6716 -0.5661 H 0 0 2.7901 0.6716 1.6778 H 0 0 0.2884 4.3224 -0.4634 H 0 0 -0.8377 3.1110 0.1834 H 0 0 -2.1727 2.9463 -4.2446 H 0 0 -4.0633 0.5343 -3.9840 H 0 0 -1.1447 -3.2382 -0.9827 H 0 0 0.1723 -0.0857 -2.5496 H 0 0 3.3558 0.9879 -1.0951 H 0 0 1.8811 2.6821 2.4878 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 40 > 2.47795 > -12.64834 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4031 -3.6637 2.5762 N 0 0 -0.0294 -2.6413 1.8011 C 0 0 1.6822 -3.6309 3.0502 C 0 0 0.6414 -1.5429 1.4056 N 0 0 2.4671 -2.5224 2.6951 C 0 0 1.8919 -1.5465 1.8919 C 0 0 3.7650 -2.1934 3.0033 N 0 0 3.9760 -1.0421 2.4033 C 0 0 2.8728 -0.6088 1.7130 N 0 0 2.1704 -4.6517 3.8450 N 0 0 -3.3710 -1.5452 -3.5351 P 0 0 -4.2134 -0.2170 -3.1759 O 0 0 -4.3902 0.5771 -1.7822 P 0 0 -2.9597 1.2708 -1.5103 O 0 0 -2.1032 2.3581 -2.3405 P 0 0 1.2687 1.6033 -0.4642 C 0 0 2 0 0 0 2.0617 0.4281 -0.2423 O 0 0 0.9091 2.1138 0.9277 C 0 0 2 0 0 0 2.8125 0.6353 0.9659 C 0 0 1 0 0 0 2.1547 1.7870 1.7328 C 0 0 1 0 0 0 0.0957 1.2700 -1.3731 C 0 0 -0.6741 2.4427 -1.5896 O 0 0 -1.7839 1.6227 -3.7448 O 0 0 -2.7882 3.6861 -2.4955 O 0 0 -5.3535 1.8153 -2.1729 O 0 0 -4.8970 -0.2651 -0.6475 O 0 0 -3.6956 -1.8295 -5.0918 O 0 0 -1.9078 -1.4786 -3.2071 O 0 0 -4.1668 -2.7248 -2.7672 O 0 0 3.0345 2.9088 1.7490 O 0 0 -0.1977 1.3906 1.4510 O 0 0 -1.0539 -2.7186 1.4532 H 0 0 4.8991 -0.4790 2.4336 H 0 0 1.5735 -5.4346 4.0751 H 0 0 3.1189 -4.6265 4.1948 H 0 0 1.9112 2.3434 -0.9601 H 0 0 0.6537 3.1780 0.9133 H 0 0 3.8400 0.8794 0.6694 H 0 0 1.9364 1.5332 2.7753 H 0 0 -0.5259 0.4762 -0.9453 H 0 0 0.4683 0.8992 -2.3341 H 0 0 -1.3680 0.7348 -3.7387 H 0 0 -5.0898 2.4086 -2.9081 H 0 0 -3.2198 -1.3129 -5.7765 H 0 0 -5.1259 -2.8376 -2.9381 H 0 0 3.2302 3.1584 0.8300 H 0 0 -0.3633 1.7212 2.3503 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 41 > 2.4788 > -12.64749 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2727 -4.0667 2.6105 N 0 0 2.3488 -3.3083 2.2947 C 0 0 0.0276 -3.5274 2.4694 C 0 0 2.3819 -2.0407 1.8405 N 0 0 -0.0482 -2.2063 2.0019 C 0 0 1.1396 -1.5478 1.7180 C 0 0 -1.1243 -1.3910 1.7502 N 0 0 -0.6036 -0.2626 1.3186 C 0 0 0.7647 -0.3039 1.2819 N 0 0 -1.1021 -4.2630 2.7751 N 0 0 -0.8631 -2.5258 -2.2358 P 0 0 -2.0105 -1.6057 -2.8959 O 0 0 -2.9413 -0.4431 -2.2770 P 0 0 -1.9147 0.7109 -1.8110 O 0 0 -2.1796 2.2232 -1.3091 P 0 0 1.6310 2.2905 -0.9395 C 0 0 2 0 0 0 1.4684 0.8983 -0.5936 O 0 0 1.9749 3.0247 0.3561 C 0 0 2 0 0 0 1.6530 0.7441 0.8220 C 0 0 1 0 0 0 1.4192 2.1165 1.4345 C 0 0 1 0 0 0 0.3826 2.7467 -1.6915 C 0 0 -0.7407 2.7718 -0.8214 O 0 0 -2.4854 3.0386 -2.6720 O 0 0 -3.2583 2.3438 -0.2711 O 0 0 -3.6609 0.1890 -3.5795 O 0 0 -3.8887 -0.9042 -1.2080 O 0 0 -0.5939 -3.6892 -3.3240 O 0 0 0.3701 -1.7890 -1.8033 O 0 0 -1.6259 -3.3045 -1.0422 O 0 0 2.1103 2.2726 2.6620 O 0 0 1.4279 4.3271 0.4203 O 0 0 3.3130 -3.7874 2.4258 H 0 0 -1.1694 0.6080 1.0215 H 0 0 -1.0054 -5.2125 3.1080 H 0 0 -2.0236 -3.8611 2.6687 H 0 0 2.4810 2.3506 -1.6293 H 0 0 3.0637 3.1172 0.4532 H 0 0 2.6838 0.4102 0.9910 H 0 0 0.3634 2.3379 1.6206 H 0 0 0.1882 2.0670 -2.5278 H 0 0 0.5207 3.7554 -2.0928 H 0 0 -1.8410 2.9997 -3.4102 H 0 0 -3.1031 0.5115 -4.3189 H 0 0 -0.0232 -3.4921 -4.0970 H 0 0 -2.4337 -3.8194 -1.2525 H 0 0 3.0525 2.0888 2.5084 H 0 0 1.6187 4.6807 1.3058 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 42 > 2.48512 > -12.64117 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0180 -3.4299 3.8856 N 0 0 3.5601 -2.1940 3.7756 C 0 0 1.8566 -3.6980 3.2212 C 0 0 3.1083 -1.1353 3.0762 N 0 0 1.3007 -2.6579 2.4602 C 0 0 1.9682 -1.4421 2.4380 C 0 0 0.1633 -2.5972 1.6917 N 0 0 0.1373 -1.3709 1.2146 C 0 0 1.2116 -0.6324 1.6325 N 0 0 1.2643 -4.9441 3.3051 N 0 0 -2.6092 -2.2614 -2.2552 P 0 0 -3.4101 -1.2097 -3.1836 O 0 0 -3.4883 0.4020 -3.1474 P 0 0 -2.0175 0.8904 -3.5944 O 0 0 -1.3033 2.3355 -3.5387 P 0 0 0.1949 2.2526 0.0849 C 0 0 2 0 0 0 0.9831 1.0494 0.0048 O 0 0 -0.2732 2.3409 1.5325 C 0 0 2 0 0 0 1.5093 0.7537 1.3101 C 0 0 1 0 0 0 0.8969 1.7506 2.2947 C 0 0 1 0 0 0 -0.9167 2.1835 -0.9507 C 0 0 -0.3344 2.2848 -2.2458 O 0 0 -0.2578 2.2727 -4.7717 O 0 0 -2.2409 3.5069 -3.5905 O 0 0 -4.4061 0.7620 -4.4290 O 0 0 -3.9851 0.9746 -1.8521 O 0 0 -3.0803 -1.8885 -0.7551 O 0 0 -2.7835 -3.7015 -2.6378 O 0 0 -1.0821 -1.7324 -2.3084 O 0 0 1.8485 2.7685 2.5954 O 0 0 -1.4277 1.5347 1.7337 O 0 0 4.4820 -2.0375 4.3254 H 0 0 -0.6314 -0.9713 0.5682 H 0 0 1.6950 -5.6661 3.8667 H 0 0 0.4038 -5.1396 2.8115 H 0 0 0.8771 3.0796 -0.1483 H 0 0 -0.5143 3.3714 1.8114 H 0 0 2.6000 0.8449 1.2499 H 0 0 0.6057 1.2880 3.2432 H 0 0 -1.6264 3.0056 -0.8172 H 0 0 -1.4427 1.2262 -0.8930 H 0 0 0.3868 1.5342 -4.8067 H 0 0 -4.1450 0.4169 -5.3091 H 0 0 -3.9559 -2.2001 -0.4418 H 0 0 -0.3789 -2.2742 -1.8913 H 0 0 2.1501 3.1655 1.7610 H 0 0 -1.6597 1.5879 2.6766 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 43 > 2.51066 > -12.61563 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8415 -3.2325 -0.7833 N 0 0 1.0755 -1.9882 -1.2595 C 0 0 0.8156 -3.4209 0.5669 C 0 0 1.2966 -0.8518 -0.5730 N 0 0 1.0406 -2.2959 1.3755 C 0 0 1.2714 -1.0779 0.7497 C 0 0 1.0839 -2.1561 2.7411 N 0 0 1.3470 -0.8840 2.9444 C 0 0 1.4729 -0.1861 1.7693 N 0 0 0.5777 -4.6728 1.1024 N 0 0 -2.9968 -2.9017 -1.7988 P 0 0 -2.5606 -1.3489 -1.8321 O 0 0 -2.8473 -0.1466 -0.7948 P 0 0 -2.5950 1.2025 -1.6380 O 0 0 -1.2836 1.8694 -2.2962 P 0 0 1.7923 2.8311 -0.0160 C 0 0 2 0 0 0 2.3179 1.5547 0.4029 O 0 0 1.0158 3.3865 1.1745 C 0 0 2 0 0 0 1.7927 1.2299 1.6999 C 0 0 1 0 0 0 0.5945 2.1386 1.9216 C 0 0 1 0 0 0 1.0136 2.6446 -1.3186 C 0 0 -0.2156 1.9674 -1.0868 O 0 0 -0.6946 0.7000 -3.2446 O 0 0 -1.5575 3.1617 -3.0111 O 0 0 -4.4553 -0.1730 -0.6227 O 0 0 -2.0896 -0.2391 0.4969 O 0 0 -2.4100 -3.4744 -0.4080 O 0 0 -4.4631 -3.1505 -2.0016 O 0 0 -2.0497 -3.5873 -2.9152 O 0 0 0.3734 2.4041 3.2963 O 0 0 -0.0877 4.1854 0.7971 O 0 0 1.0862 -1.8966 -2.3401 H 0 0 1.4598 -0.4129 3.9116 H 0 0 0.4189 -5.4581 0.4860 H 0 0 0.5586 -4.8105 2.1038 H 0 0 2.6540 3.4740 -0.2299 H 0 0 1.6768 4.0024 1.7969 H 0 0 2.5877 1.4093 2.4347 H 0 0 -0.3326 1.7236 1.5133 H 0 0 1.5977 2.0524 -2.0307 H 0 0 0.7997 3.6220 -1.7632 H 0 0 -0.5309 -0.1852 -2.8569 H 0 0 -5.0177 -0.1208 -1.4246 H 0 0 -2.8932 -3.2864 0.4246 H 0 0 -1.0774 -3.4838 -2.8403 H 0 0 1.1928 2.7674 3.6730 H 0 0 -0.5769 4.4088 1.6073 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 44 > 2.59424 > -12.53205 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8496 -3.7345 1.6775 N 0 0 -0.1205 -3.5234 0.5566 C 0 0 -0.8606 -2.7703 2.6429 C 0 0 0.6318 -2.4550 0.2303 N 0 0 -0.1042 -1.6136 2.4001 C 0 0 0.5951 -1.5337 1.2060 C 0 0 0.0918 -0.4795 3.1474 N 0 0 0.8880 0.2772 2.4213 C 0 0 1.2251 -0.3136 1.2352 N 0 0 -1.5920 -2.9375 3.8036 N 0 0 -1.2769 -1.8640 -3.2348 P 0 0 -1.9415 -1.8617 -1.7671 O 0 0 -2.7986 -0.7618 -0.9585 P 0 0 -1.8428 0.5358 -0.8687 O 0 0 -2.1532 2.0408 -0.3729 P 0 0 1.4242 2.0518 -1.1878 C 0 0 2 0 0 0 1.1128 0.6945 -0.8393 O 0 0 2.2751 2.6089 -0.0473 C 0 0 2 0 0 0 2.0318 0.2228 0.1553 C 0 0 1 0 0 0 2.9892 1.3743 0.4739 C 0 0 1 0 0 0 0.1246 2.7765 -1.5259 C 0 0 -0.7392 2.8191 -0.3979 O 0 0 -2.9909 2.6868 -1.5965 O 0 0 -2.8598 2.1124 0.9506 O 0 0 -3.9465 -0.3224 -2.0090 O 0 0 -3.3230 -1.2373 0.3653 O 0 0 -0.4411 -3.2445 -3.3033 O 0 0 -2.2413 -1.6674 -4.3680 O 0 0 -0.1219 -0.7376 -3.1481 O 0 0 4.2056 1.1863 -0.2521 O 0 0 1.4809 3.1739 0.9827 O 0 0 -0.1499 -4.3210 -0.1779 H 0 0 1.2399 1.2542 2.7189 H 0 0 -2.1237 -3.7861 3.9414 H 0 0 -1.5988 -2.2210 4.5170 H 0 0 2.0386 1.9978 -2.0955 H 0 0 2.9533 3.3858 -0.4151 H 0 0 2.5818 -0.6246 -0.2714 H 0 0 3.2611 1.4338 1.5310 H 0 0 -0.3791 2.2693 -2.3550 H 0 0 0.3323 3.8066 -1.8308 H 0 0 -2.6158 2.6628 -2.5020 H 0 0 -3.6794 0.0039 -2.8946 H 0 0 -0.9202 -4.0792 -3.4930 H 0 0 0.5545 -0.8080 -2.4413 H 0 0 3.9909 1.0963 -1.1959 H 0 0 2.0832 3.4780 1.6829 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 45 > 2.59556 > -12.53073 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9919 -3.1084 4.7642 N 0 0 2.9052 -1.7921 5.0692 C 0 0 2.6204 -3.5192 3.5174 C 0 0 2.4878 -0.7739 4.2924 N 0 0 2.1675 -2.5328 2.6282 C 0 0 2.1330 -1.2208 3.0771 C 0 0 1.7248 -2.6102 1.3297 N 0 0 1.4253 -1.3729 0.9955 C 0 0 1.6583 -0.4926 2.0178 N 0 0 2.6925 -4.8524 3.1597 N 0 0 -3.6957 -2.6741 -3.3757 P 0 0 -3.0867 -1.2477 -2.9333 O 0 0 -2.9995 0.1606 -3.7155 P 0 0 -2.1764 1.1246 -2.7177 O 0 0 -1.6737 2.6495 -2.8864 P 0 0 0.4919 2.2408 0.3162 C 0 0 2 0 0 0 1.6268 1.4382 0.6751 O 0 0 -0.6676 1.7352 1.1697 C 0 0 2 0 0 0 1.4351 0.9440 2.0125 C 0 0 1 0 0 0 0.0259 1.3392 2.4589 C 0 0 1 0 0 0 0.2823 2.1740 -1.1882 C 0 0 -0.8343 2.9737 -1.5438 O 0 0 -0.5580 2.5661 -4.0545 O 0 0 -2.7785 3.6277 -3.1660 O 0 0 -1.9532 -0.1307 -4.9131 O 0 0 -4.3227 0.7093 -4.1640 O 0 0 -3.3610 -3.6633 -2.1433 O 0 0 -5.1418 -2.6492 -3.7769 O 0 0 -2.6942 -3.1800 -4.5399 O 0 0 0.1018 2.4588 3.3380 O 0 0 -1.2608 0.5864 0.5772 O 0 0 3.2134 -1.5236 6.0739 H 0 0 1.0391 -1.0653 0.0334 H 0 0 3.0263 -5.5326 3.8290 H 0 0 2.4165 -5.1534 2.2348 H 0 0 0.7222 3.2747 0.6046 H 0 0 -1.4390 2.5018 1.2944 H 0 0 2.2121 1.3950 2.6405 H 0 0 -0.4898 0.5381 2.9983 H 0 0 0.1466 1.1394 -1.5216 H 0 0 1.1683 2.5564 -1.7070 H 0 0 0.1827 1.9295 -3.9652 H 0 0 -1.0671 -0.4877 -4.6912 H 0 0 -3.9321 -3.6375 -1.3464 H 0 0 -1.7344 -3.2377 -4.3467 H 0 0 0.5799 3.1740 2.8856 H 0 0 -1.9570 0.2742 1.1801 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 46 > 2.65231 > -12.47398 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7595 -2.2015 2.2224 N 0 0 -1.6911 -0.9751 1.6549 C 0 0 -0.6060 -2.9085 2.3918 C 0 0 -0.6071 -0.3130 1.2086 N 0 0 0.5846 -2.3051 1.9575 C 0 0 0.5054 -1.0406 1.3898 C 0 0 1.8857 -2.7450 1.9830 N 0 0 2.5838 -1.7739 1.4365 C 0 0 1.7930 -0.7204 1.0533 N 0 0 -0.6238 -4.1655 2.9664 N 0 0 -0.8199 -2.4672 -2.4442 P 0 0 -1.8973 -1.4670 -3.1048 O 0 0 -2.9488 -0.4402 -2.4405 P 0 0 -2.0446 0.6569 -1.6752 O 0 0 -2.4761 2.0070 -0.8987 P 0 0 1.3031 2.3935 -0.4535 C 0 0 2 0 0 0 1.3097 0.9584 -0.5294 O 0 0 1.6245 2.7100 1.0051 C 0 0 2 0 0 0 2.2937 0.4765 0.4003 C 0 0 1 0 0 0 2.6218 1.6206 1.3640 C 0 0 1 0 0 0 0.0036 2.9265 -1.0455 C 0 0 -1.1163 2.5807 -0.2457 O 0 0 -2.8363 3.0451 -2.0856 O 0 0 -3.5881 1.8111 0.0919 O 0 0 -3.5333 0.3689 -3.7123 O 0 0 -3.9969 -1.0906 -1.5850 O 0 0 0.4076 -1.5214 -1.9939 O 0 0 -1.3672 -3.3287 -1.3427 O 0 0 -0.2157 -3.3009 -3.6893 O 0 0 3.9518 2.0754 1.1261 O 0 0 0.4822 2.5781 1.8382 O 0 0 -2.6383 -0.4590 1.5459 H 0 0 3.6555 -1.7766 1.2902 H 0 0 -1.5026 -4.5664 3.2644 H 0 0 0.2325 -4.6886 3.0897 H 0 0 2.1299 2.7373 -1.0891 H 0 0 2.0172 3.7260 1.1127 H 0 0 3.1703 0.1741 -0.1860 H 0 0 2.5682 1.3180 2.4149 H 0 0 -0.1273 2.5222 -2.0549 H 0 0 0.0396 4.0182 -1.1117 H 0 0 -2.1814 3.2130 -2.7957 H 0 0 -2.9053 0.8189 -4.3165 H 0 0 0.8292 -0.9379 -2.6598 H 0 0 0.1741 -2.8108 -4.4441 H 0 0 4.0207 2.3512 0.1965 H 0 0 0.7631 2.7572 2.7518 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 47 > 2.74672 > -12.37957 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6790 -3.0672 -0.5450 N 0 0 2.0883 -1.8107 -0.8347 C 0 0 0.9836 -3.2781 0.6087 C 0 0 1.9022 -0.6814 -0.1267 N 0 0 0.7450 -2.1624 1.4266 C 0 0 1.2213 -0.9284 1.0035 C 0 0 0.0979 -2.0456 2.6322 N 0 0 0.1824 -0.7705 2.9413 C 0 0 0.8450 -0.0458 1.9814 N 0 0 0.5413 -4.5432 0.9472 N 0 0 -4.3939 -2.3325 -1.5435 P 0 0 -3.4859 -1.0917 -2.0388 O 0 0 -1.9283 -0.7364 -1.8102 P 0 0 -1.7373 0.7035 -2.5092 O 0 0 -0.4596 1.6714 -2.6930 P 0 0 1.5505 3.0098 0.4354 C 0 0 2 0 0 0 2.0177 1.7980 1.0593 O 0 0 0.3836 3.5006 1.2829 C 0 0 2 0 0 0 1.0829 1.3875 2.0705 C 0 0 1 0 0 0 -0.1740 2.2231 1.8712 C 0 0 1 0 0 0 1.2624 2.7333 -1.0412 C 0 0 0.1212 1.8979 -1.2004 O 0 0 0.6397 0.7166 -3.3975 O 0 0 -0.7579 2.9314 -3.4541 O 0 0 -1.8467 -0.4087 -0.2309 O 0 0 -0.9748 -1.7945 -2.2824 O 0 0 -4.1850 -2.3449 0.0589 O 0 0 -5.8224 -2.2716 -1.9980 O 0 0 -3.5703 -3.6295 -2.0443 O 0 0 -0.8504 2.4673 3.0935 O 0 0 -0.5820 4.2144 0.5370 O 0 0 2.6359 -1.6997 -1.7642 H 0 0 -0.2158 -0.3147 3.8376 H 0 0 0.7345 -5.3214 0.3316 H 0 0 0.0271 -4.6980 1.8037 H 0 0 2.3733 3.7325 0.4835 H 0 0 0.7505 4.1619 2.0777 H 0 0 1.5487 1.5642 3.0479 H 0 0 -0.8911 1.7537 1.1911 H 0 0 2.1169 2.2270 -1.5024 H 0 0 1.0866 3.6769 -1.5682 H 0 0 0.8677 -0.1365 -2.9713 H 0 0 -2.4585 0.2587 0.1459 H 0 0 -4.7233 -2.9586 0.6024 H 0 0 -3.9789 -4.5161 -1.9501 H 0 0 -0.2237 2.8799 3.7119 H 0 0 -1.3274 4.4055 1.1316 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 48 > 2.77255 > -12.35374 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2164 -1.6795 4.3091 N 0 0 -0.2820 -0.6165 3.6360 C 0 0 1.1833 -2.4354 3.7142 C 0 0 0.0472 -0.1676 2.4106 N 0 0 1.5969 -2.0508 2.4288 C 0 0 0.9995 -0.9348 1.8583 C 0 0 2.5292 -2.5907 1.5762 N 0 0 2.5020 -1.8209 0.5103 C 0 0 1.5925 -0.8006 0.6315 N 0 0 1.7248 -3.5303 4.3616 N 0 0 -1.3309 -0.9291 -4.3128 P 0 0 -1.6730 -1.7161 -2.9472 O 0 0 -2.7457 -1.4227 -1.7775 P 0 0 -2.4825 0.1103 -1.3606 O 0 0 -3.2265 1.0992 -0.3292 P 0 0 0.0027 2.1073 -0.3795 C 0 0 2 0 0 0 0.0050 0.6707 -0.3021 O 0 0 1.3520 2.5335 0.1888 C 0 0 2 0 0 0 1.3598 0.2053 -0.3924 C 0 0 1 0 0 0 2.2758 1.4240 -0.2757 C 0 0 1 0 0 0 -1.2086 2.6559 0.3640 C 0 0 -2.3955 2.4840 -0.4075 O 0 0 -4.6055 1.4569 -1.0953 O 0 0 -3.4188 0.5401 1.0509 O 0 0 -4.1609 -1.3725 -2.5571 O 0 0 -2.6987 -2.3965 -0.6363 O 0 0 -0.0693 -1.7205 -4.9386 O 0 0 -2.4863 -0.7610 -5.2560 O 0 0 -0.6807 0.4633 -3.8101 O 0 0 2.8118 1.7394 -1.5586 O 0 0 1.3104 2.5521 1.6103 O 0 0 -1.0487 -0.0515 4.1550 H 0 0 3.1140 -1.9485 -0.3724 H 0 0 1.4025 -3.7736 5.2883 H 0 0 2.4414 -4.0891 3.9182 H 0 0 -0.0618 2.3603 -1.4450 H 0 0 1.6370 3.5294 -0.1647 H 0 0 1.4677 -0.3001 -1.3596 H 0 0 3.1229 1.2579 0.3976 H 0 0 -1.0957 3.7324 0.5260 H 0 0 -1.3439 2.1746 1.3376 H 0 0 -4.5606 1.8185 -2.0059 H 0 0 -4.2636 -0.7577 -3.3145 H 0 0 -0.2296 -2.5512 -5.4348 H 0 0 0.0917 0.4340 -3.2067 H 0 0 2.0736 1.8663 -2.1783 H 0 0 2.2008 2.7828 1.9254 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 49 > 2.78594 > -12.34035 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8898 -4.2295 4.3700 N 0 0 1.7039 -4.3707 3.0362 C 0 0 1.7305 -2.9939 4.9268 C 0 0 1.3680 -3.4335 2.1291 N 0 0 1.3799 -1.9440 4.0643 C 0 0 1.2191 -2.2369 2.7183 C 0 0 1.1529 -0.6090 4.2977 N 0 0 0.8606 -0.0998 3.1196 C 0 0 0.8814 -1.0463 2.1309 N 0 0 1.9109 -2.7996 6.2832 N 0 0 -2.3830 -0.9367 -3.5679 P 0 0 -2.6747 0.4082 -4.4112 O 0 0 -1.8711 1.8049 -4.5102 P 0 0 -1.5881 2.2257 -2.9816 O 0 0 -2.5385 2.8626 -1.8456 P 0 0 0.1132 1.0960 -0.4654 C 0 0 2 0 0 0 -0.3492 0.2075 0.5681 O 0 0 1.6323 1.0051 -0.4198 C 0 0 2 0 0 0 0.6160 -0.8490 0.7162 C 0 0 1 0 0 0 1.8596 -0.4573 -0.0858 C 0 0 1 0 0 0 -0.4675 2.4845 -0.2359 C 0 0 -1.8779 2.4345 -0.4335 O 0 0 -2.2544 4.4506 -1.9588 O 0 0 -3.9890 2.4945 -1.9741 O 0 0 -0.4116 1.3642 -5.0493 O 0 0 -2.5444 2.8599 -5.3384 O 0 0 -3.5646 -1.9530 -3.9928 O 0 0 -0.9988 -1.4967 -3.7223 O 0 0 -2.7681 -0.5401 -2.0488 O 0 0 1.9181 -1.2302 -1.2824 O 0 0 2.1469 1.8190 0.6267 O 0 0 1.8451 -5.3736 2.6482 H 0 0 0.6277 0.9393 2.9313 H 0 0 2.1638 -3.5823 6.8708 H 0 0 1.7936 -1.8834 6.6942 H 0 0 -0.2590 0.6798 -1.4081 H 0 0 2.0812 1.3234 -1.3658 H 0 0 0.1517 -1.7682 0.3403 H 0 0 2.7918 -0.6344 0.4601 H 0 0 -0.0175 3.2174 -0.9122 H 0 0 -0.3068 2.8148 0.7951 H 0 0 -1.3324 4.7798 -1.9067 H 0 0 0.0889 0.6813 -4.5540 H 0 0 -3.4847 -2.4461 -4.8368 H 0 0 -3.6620 -0.1806 -1.8652 H 0 0 1.0808 -1.1196 -1.7637 H 0 0 3.1095 1.6841 0.6544 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 50 > 2.81943 > -12.30686 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0076 -2.4915 2.3927 N 0 0 -1.0767 -1.2257 1.9191 C 0 0 0.2186 -3.0726 2.5288 C 0 0 -0.0727 -0.4133 1.5374 N 0 0 1.3353 -2.3045 2.1632 C 0 0 1.1145 -1.0197 1.6867 C 0 0 2.6794 -2.5879 2.1859 N 0 0 3.2648 -1.5002 1.7335 C 0 0 2.3598 -0.5220 1.4116 N 0 0 0.3415 -4.3628 3.0091 N 0 0 -2.5342 -2.5433 -2.1487 P 0 0 -3.5792 -1.3701 -2.5221 O 0 0 -3.4650 -0.0977 -3.5090 P 0 0 -2.2009 0.7377 -2.9544 O 0 0 -2.0337 1.6198 -1.6123 P 0 0 1.5902 2.4228 -0.3671 C 0 0 2 0 0 0 1.9338 1.0187 -0.3121 O 0 0 2.3006 3.0850 0.8112 C 0 0 2 0 0 0 2.7079 0.7777 0.8731 C 0 0 1 0 0 0 2.4383 1.9477 1.8037 C 0 0 1 0 0 0 0.0700 2.5507 -0.3613 C 0 0 -0.4419 1.8731 -1.5041 O 0 0 -2.6300 3.0622 -2.0346 O 0 0 -2.6707 1.0169 -0.3936 O 0 0 -2.9223 -0.7306 -4.8940 O 0 0 -4.7284 0.7011 -3.6456 O 0 0 -3.2464 -3.2985 -0.9100 O 0 0 -2.1354 -3.4293 -3.2915 O 0 0 -1.3080 -1.7593 -1.4458 O 0 0 3.5068 2.1642 2.7082 O 0 0 1.5847 4.1768 1.3531 O 0 0 -2.0761 -0.8132 1.8345 H 0 0 4.3316 -1.3659 1.6160 H 0 0 -0.4872 -4.8830 3.2628 H 0 0 1.2516 -4.7914 3.1094 H 0 0 1.9778 2.8094 -1.3167 H 0 0 3.2873 3.4495 0.4999 H 0 0 3.7636 0.7377 0.5760 H 0 0 1.5208 1.8283 2.3903 H 0 0 -0.2391 3.5990 -0.4165 H 0 0 -0.3584 2.0989 0.5378 H 0 0 -2.2741 3.5062 -2.8334 H 0 0 -2.0986 -1.2630 -4.8816 H 0 0 -3.9719 -3.9321 -1.0954 H 0 0 -0.5030 -2.2619 -1.1976 H 0 0 4.3235 2.2801 2.1937 H 0 0 2.0581 4.4692 2.1506 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 51 > 2.83684 > -12.28945 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8845 -3.6979 3.6172 N 0 0 2.8360 -2.7913 3.2915 C 0 0 0.6096 -3.4970 3.1740 C 0 0 2.7134 -1.6661 2.5612 N 0 0 0.3747 -2.3498 2.4008 C 0 0 1.4473 -1.5081 2.1448 C 0 0 -0.7697 -1.8640 1.8162 N 0 0 -0.4027 -0.7501 1.2190 C 0 0 0.9317 -0.4922 1.3857 N 0 0 -0.3980 -4.3914 3.4827 N 0 0 -0.7536 -2.3226 -2.3311 P 0 0 -1.4340 -0.8957 -2.6452 O 0 0 -2.9093 -0.4837 -3.1515 P 0 0 -2.8667 1.1282 -3.2576 O 0 0 -2.5922 2.2347 -2.1119 P 0 0 0.9884 2.4074 -0.5188 C 0 0 2 0 0 0 1.1804 0.9786 -0.4349 O 0 0 1.6955 2.9940 0.6967 C 0 0 2 0 0 0 1.6724 0.6464 0.8745 C 0 0 1 0 0 0 1.5336 1.8972 1.7293 C 0 0 1 0 0 0 -0.5096 2.6949 -0.5900 C 0 0 -1.0378 2.0244 -1.7283 O 0 0 -2.5986 3.6299 -2.9292 O 0 0 -3.5520 2.1823 -0.9584 O 0 0 -2.9341 -0.9614 -4.6956 O 0 0 -4.0331 -1.0222 -2.3151 O 0 0 -0.9885 -3.2057 -3.6631 O 0 0 0.6767 -2.2503 -1.8804 O 0 0 -1.7496 -3.0018 -1.2540 O 0 0 2.5328 1.9665 2.7318 O 0 0 1.1355 4.2185 1.1261 O 0 0 3.8305 -3.0008 3.6707 H 0 0 -1.0592 -0.1020 0.6553 H 0 0 -0.1888 -5.2066 4.0425 H 0 0 -1.3423 -4.2378 3.1557 H 0 0 1.4603 2.7459 -1.4481 H 0 0 2.7564 3.1634 0.4752 H 0 0 2.7181 0.3368 0.7616 H 0 0 0.5595 1.9664 2.2273 H 0 0 -0.7002 3.7679 -0.6911 H 0 0 -1.0305 2.3210 0.2967 H 0 0 -2.0043 3.7266 -3.7035 H 0 0 -2.2294 -0.6471 -5.3011 H 0 0 -0.3935 -3.0722 -4.4312 H 0 0 -2.6994 -3.0944 -1.4813 H 0 0 3.4023 1.9061 2.3011 H 0 0 1.5721 4.4630 1.9598 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 52 > 2.85859 > -12.2677 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7965 0.1374 5.4286 N 0 0 0.1238 0.3022 4.2655 C 0 0 1.7869 -0.7992 5.4852 C 0 0 0.2896 -0.3474 3.0981 N 0 0 2.0402 -1.5333 4.3154 C 0 0 1.2709 -1.2576 3.1928 C 0 0 2.9505 -2.5266 4.0466 N 0 0 2.7420 -2.8489 2.7887 C 0 0 1.7320 -2.1104 2.2262 N 0 0 2.5025 -1.0056 6.6501 N 0 0 -0.6211 1.0894 -4.6947 P 0 0 -2.0945 0.4652 -4.4950 O 0 0 -3.5334 1.1495 -4.2413 P 0 0 -3.4133 1.8364 -2.7850 O 0 0 -3.3658 1.1701 -1.3142 P 0 0 -0.4130 -1.2411 -0.3696 C 0 0 2 0 0 0 -0.1303 -2.0473 0.7835 O 0 0 0.8107 -0.3496 -0.5560 C 0 0 2 0 0 0 1.2912 -2.2462 0.8482 C 0 0 1 0 0 0 1.9487 -1.2493 -0.1099 C 0 0 1 0 0 0 -1.7383 -0.5227 -0.1723 C 0 0 -2.0357 0.2511 -1.3237 O 0 0 -2.9690 2.4127 -0.3583 O 0 0 -4.6277 0.4593 -0.9184 O 0 0 -3.5480 2.4092 -5.2544 O 0 0 -4.7011 0.2187 -4.3942 O 0 0 0.3851 -0.1532 -4.4658 O 0 0 -0.4176 1.8233 -5.9882 O 0 0 -0.3962 2.0017 -3.3793 O 0 0 2.4827 -1.9508 -1.2306 O 0 0 0.7377 0.7846 0.2977 O 0 0 -0.6527 1.0593 4.2774 H 0 0 3.2872 -3.6015 2.2350 H 0 0 2.2917 -0.4552 7.4714 H 0 0 3.2361 -1.7003 6.6874 H 0 0 -0.4933 -1.9186 -1.2298 H 0 0 0.9023 -0.0017 -1.5887 H 0 0 1.4859 -3.2846 0.5529 H 0 0 2.7759 -0.6992 0.3504 H 0 0 -1.7187 0.1183 0.7161 H 0 0 -2.5378 -1.2555 -0.0157 H 0 0 -2.1632 2.9313 -0.5671 H 0 0 -2.8197 3.0646 -5.2083 H 0 0 0.5287 -0.7884 -5.1992 H 0 0 -0.5206 1.5983 -2.4944 H 0 0 1.7613 -2.4450 -1.6554 H 0 0 1.5541 1.2974 0.1714 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 53 > 2.87173 > -12.25456 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1012 -3.8922 1.6700 N 0 0 1.5017 -2.9818 0.8674 C 0 0 2.9375 -3.4487 2.6523 C 0 0 1.6102 -1.6399 0.8891 N 0 0 3.1178 -2.0606 2.7606 C 0 0 2.4392 -1.2429 1.8668 C 0 0 3.8762 -1.3094 3.6255 N 0 0 3.6651 -0.0616 3.2676 C 0 0 2.8038 0.0329 2.2036 N 0 0 3.5736 -4.3392 3.4971 N 0 0 -5.8639 -0.5823 -2.2748 P 0 0 -4.3596 -0.3082 -2.7878 O 0 0 -2.9420 -0.8768 -2.2665 P 0 0 -1.8365 -0.0526 -3.1041 O 0 0 -1.5232 1.5280 -3.2060 P 0 0 0.9917 1.7959 -0.1832 C 0 0 2 0 0 0 2.1911 1.1017 0.1915 O 0 0 0.0901 1.7396 1.0459 C 0 0 2 0 0 0 2.3869 1.2892 1.6035 C 0 0 1 0 0 0 1.0851 1.8469 2.1870 C 0 0 1 0 0 0 0.4247 1.1899 -1.4582 C 0 0 -0.7364 1.9089 -1.8452 O 0 0 -0.4032 1.6149 -4.3697 O 0 0 -2.7349 2.3751 -3.4722 O 0 0 -2.8225 -0.2801 -0.7697 O 0 0 -2.8002 -2.3686 -2.3523 O 0 0 -6.1284 -2.1471 -2.5768 O 0 0 -6.1376 -0.1660 -0.8590 O 0 0 -6.7818 0.1684 -3.3739 O 0 0 1.2729 3.2137 2.5459 O 0 0 -0.5740 0.4852 1.1184 O 0 0 0.8473 -3.3892 0.1044 H 0 0 4.1025 0.8089 3.7378 H 0 0 3.4182 -5.3319 3.3861 H 0 0 4.1938 -4.0085 4.2239 H 0 0 1.2676 2.8413 -0.3747 H 0 0 -0.6624 2.5345 1.0314 H 0 0 3.2214 1.9909 1.7239 H 0 0 0.7626 1.3176 3.0893 H 0 0 0.1832 0.1300 -1.3253 H 0 0 1.1767 1.2482 -2.2518 H 0 0 0.3931 1.0456 -4.3166 H 0 0 -2.9080 0.6877 -0.6350 H 0 0 -5.7567 -2.8165 -1.9637 H 0 0 -6.6701 -0.0619 -4.3209 H 0 0 1.5604 3.7023 1.7562 H 0 0 -1.1015 0.4808 1.9352 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 54 > 2.9095 > -12.21679 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0654 -3.5216 1.9603 N 0 0 -0.0617 -2.4722 2.8153 C 0 0 0.5137 -3.3693 0.7348 C 0 0 0.4474 -1.2390 2.6322 N 0 0 1.0797 -2.1183 0.4458 C 0 0 1.0033 -1.1292 1.4157 C 0 0 1.7333 -1.6528 -0.6673 N 0 0 2.0509 -0.4086 -0.3808 C 0 0 1.5988 -0.0274 0.8557 N 0 0 0.5319 -4.4100 -0.1746 N 0 0 -3.1364 -2.4449 -0.2998 P 0 0 -2.2030 -2.4112 -1.6148 O 0 0 -1.9563 -1.2707 -2.7295 P 0 0 -1.3381 -0.0314 -1.9097 O 0 0 -0.7831 1.4143 -2.3562 P 0 0 1.4271 3.3113 0.3097 C 0 0 2 0 0 0 2.3204 2.2024 0.5274 O 0 0 0.5459 3.3531 1.5472 C 0 0 2 0 0 0 1.7377 1.2853 1.4785 C 0 0 1 0 0 0 0.4099 1.8946 1.9299 C 0 0 1 0 0 0 0.7187 3.1336 -1.0381 C 0 0 -0.0995 1.9765 -1.0097 O 0 0 0.4609 1.0560 -3.3247 O 0 0 -1.8141 2.3158 -2.9700 O 0 0 -0.6969 -1.8401 -3.5682 O 0 0 -3.1594 -0.9358 -3.5616 O 0 0 -4.5907 -1.9542 -0.8035 O 0 0 -3.1449 -3.7560 0.4310 O 0 0 -2.6095 -1.2004 0.5881 O 0 0 0.2197 1.7554 3.3309 O 0 0 -0.7068 3.9628 1.3075 O 0 0 -0.5343 -2.6496 3.7752 H 0 0 2.5943 0.2559 -1.0383 H 0 0 0.1092 -5.2949 0.0704 H 0 0 0.9594 -4.2939 -1.0834 H 0 0 2.0348 4.2213 0.2499 H 0 0 1.0484 3.9141 2.3448 H 0 0 2.4490 1.1569 2.3025 H 0 0 -0.4589 1.4344 1.4469 H 0 0 1.4645 3.0131 -1.8306 H 0 0 0.0949 4.0025 -1.2693 H 0 0 1.1532 0.4409 -3.0033 H 0 0 0.1217 -2.0822 -3.0849 H 0 0 -5.1759 -2.5961 -1.2591 H 0 0 -2.5808 -0.3073 0.1835 H 0 0 0.9871 2.1457 3.7827 H 0 0 -1.2377 3.8665 2.1166 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 55 > 2.90979 > -12.2165 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.0422 -0.8574 5.0628 N 0 0 4.2736 -1.9386 4.7905 C 0 0 4.6449 0.3628 4.5988 C 0 0 3.1194 -1.9989 4.0988 N 0 0 3.4508 0.4092 3.8631 C 0 0 2.7651 -0.7797 3.6642 C 0 0 2.7881 1.4533 3.2643 N 0 0 1.7231 0.9119 2.7117 C 0 0 1.6603 -0.4381 2.9293 N 0 0 5.3963 1.4955 4.8493 N 0 0 -2.9081 -1.1007 -5.8618 P 0 0 -3.9642 0.0469 -5.4502 O 0 0 -3.8438 1.3173 -4.4601 P 0 0 -3.3329 0.6656 -3.0762 O 0 0 -2.8775 1.3266 -1.6779 P 0 0 -1.1160 -0.9030 0.9960 C 0 0 2 0 0 0 -0.6014 -0.6508 2.3122 O 0 0 0.0866 -1.2831 0.1365 C 0 0 2 0 0 0 0.6383 -1.3641 2.4678 C 0 0 1 0 0 0 0.9745 -2.0138 1.1243 C 0 0 1 0 0 0 -1.9087 0.3055 0.5241 C 0 0 -2.3911 0.0685 -0.7884 O 0 0 -1.5015 2.0892 -2.0542 O 0 0 -3.9180 2.1963 -1.0340 O 0 0 -2.5465 2.1045 -5.0174 O 0 0 -5.0894 2.1469 -4.3567 O 0 0 -3.7576 -2.1326 -6.7692 O 0 0 -1.6472 -0.6032 -6.5065 O 0 0 -2.6705 -1.9246 -4.4908 O 0 0 0.6289 -3.3962 1.1636 O 0 0 0.7546 -0.1177 -0.3308 O 0 0 4.6378 -2.8818 5.1833 H 0 0 0.9743 1.4508 2.1475 H 0 0 6.2516 1.4205 5.3827 H 0 0 5.0978 2.3984 4.5059 H 0 0 -1.7866 -1.7688 1.0714 H 0 0 -0.2113 -1.8860 -0.7272 H 0 0 0.4912 -2.1039 3.2633 H 0 0 2.0388 -1.9523 0.8755 H 0 0 -1.2968 1.2142 0.5498 H 0 0 -2.7607 0.4808 1.1902 H 0 0 -0.7850 1.5818 -2.4914 H 0 0 -2.3187 2.9760 -4.6293 H 0 0 -3.9232 -1.9108 -7.7101 H 0 0 -3.4478 -2.2933 -4.0197 H 0 0 -0.3021 -3.4742 1.4318 H 0 0 1.5375 -0.4100 -0.8280 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 56 > 2.91196 > -12.21433 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0212 -2.0608 5.0171 N 0 0 3.4657 -0.8403 5.2052 C 0 0 3.9190 -2.6456 3.7886 C 0 0 2.7940 -0.0755 4.3229 N 0 0 3.2360 -1.9287 2.7947 C 0 0 2.7189 -0.6861 3.1300 C 0 0 2.9607 -2.2279 1.4826 N 0 0 2.2888 -1.1914 1.0286 C 0 0 2.1186 -0.2282 1.9867 N 0 0 4.4677 -3.8910 3.5475 N 0 0 -5.5015 -1.4523 -3.8314 P 0 0 -4.0060 -0.8534 -3.8969 O 0 0 -2.6963 -1.1516 -3.0031 P 0 0 -1.6040 -0.0781 -3.5129 O 0 0 -1.6012 1.5365 -3.4788 P 0 0 0.2007 1.7904 0.0054 C 0 0 2 0 0 0 1.5196 1.4735 0.4775 O 0 0 -0.7588 0.9782 0.8698 C 0 0 2 0 0 0 1.4279 1.0438 1.8478 C 0 0 1 0 0 0 -0.0561 0.9717 2.2136 C 0 0 1 0 0 0 0.1269 1.5354 -1.4920 C 0 0 -1.1437 1.9366 -1.9802 O 0 0 -0.3442 1.9327 -4.4167 O 0 0 -2.8989 2.1572 -3.9106 O 0 0 -3.1094 -0.6188 -1.5343 O 0 0 -2.2289 -2.5774 -3.0384 O 0 0 -6.3204 -0.6374 -4.9604 O 0 0 -5.5918 -2.9454 -3.9540 O 0 0 -6.0943 -0.8635 -2.4472 O 0 0 -0.4210 2.1275 2.9637 O 0 0 -0.8568 -0.3555 0.3873 O 0 0 3.5780 -0.4242 6.2006 H 0 0 1.9071 -1.0916 0.0217 H 0 0 4.9538 -4.3758 4.2896 H 0 0 4.3880 -4.3214 2.6361 H 0 0 0.0377 2.8587 0.1978 H 0 0 -1.7592 1.4216 0.8879 H 0 0 1.9718 1.7755 2.4562 H 0 0 -0.3014 0.0974 2.8250 H 0 0 0.3142 0.4825 -1.7288 H 0 0 0.9034 2.1174 -2.0005 H 0 0 0.5314 1.5273 -4.2422 H 0 0 -3.4258 0.3042 -1.4354 H 0 0 -6.2248 -0.9031 -5.8998 H 0 0 -6.0786 0.1061 -2.3005 H 0 0 -0.1658 2.9176 2.4583 H 0 0 -1.4438 -0.8418 0.9909 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 57 > 2.92299 > -12.2033 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0629 -0.7798 5.3843 N 0 0 0.7600 0.1742 4.4724 C 0 0 1.3124 -2.0476 4.9465 C 0 0 0.6631 0.0596 3.1341 N 0 0 1.2329 -2.2742 3.5635 C 0 0 0.9138 -1.1997 2.7446 C 0 0 1.4222 -3.4127 2.8180 N 0 0 1.2274 -3.0400 1.5718 C 0 0 0.9178 -1.7079 1.4739 N 0 0 1.6320 -3.0561 5.8365 N 0 0 -0.3217 -0.5650 -4.4427 P 0 0 -1.9237 -0.4767 -4.2769 O 0 0 -2.8437 -0.1642 -2.9886 P 0 0 -2.5804 1.3944 -2.6563 O 0 0 -3.1963 2.3368 -1.4977 P 0 0 -0.1769 1.0355 -0.4227 C 0 0 2 0 0 0 -0.4399 -0.1257 0.3829 O 0 0 1.3294 1.2476 -0.3205 C 0 0 2 0 0 0 0.6804 -1.0107 0.2237 C 0 0 1 0 0 0 1.8691 -0.1709 -0.2546 C 0 0 1 0 0 0 -1.0275 2.1991 0.0612 C 0 0 -2.4129 1.9416 -0.1407 O 0 0 -2.6736 3.8142 -1.8959 O 0 0 -4.6921 2.2420 -1.3872 O 0 0 -4.3438 -0.1713 -3.5922 O 0 0 -2.6393 -1.1004 -1.8332 O 0 0 -0.0907 -1.1425 -5.9336 O 0 0 0.4191 0.7069 -4.1490 O 0 0 0.0959 -1.8085 -3.4973 O 0 0 2.2671 -0.6055 -1.5513 O 0 0 1.6542 1.9328 0.8829 O 0 0 0.5711 1.1634 4.8752 H 0 0 1.2993 -3.6837 0.7055 H 0 0 1.6858 -2.8539 6.8256 H 0 0 1.8214 -3.9929 5.5064 H 0 0 -0.4425 0.7665 -1.4489 H 0 0 1.7088 1.8320 -1.1647 H 0 0 0.3941 -1.7675 -0.5169 H 0 0 2.7439 -0.2627 0.3974 H 0 0 -0.7373 3.1282 -0.4349 H 0 0 -0.9032 2.3426 1.1397 H 0 0 -1.7265 3.9524 -2.1080 H 0 0 -4.5524 0.4127 -4.3520 H 0 0 -0.1504 -0.5294 -6.6969 H 0 0 -0.3373 -2.6772 -3.6372 H 0 0 1.5138 -0.4903 -2.1550 H 0 0 2.6226 2.0128 0.9199 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 58 > 2.93178 > -12.19451 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1441 -1.1660 4.9843 N 0 0 -0.5388 -0.6163 3.8124 C 0 0 1.1073 -1.7027 5.0665 C 0 0 0.1470 -0.5139 2.6586 N 0 0 1.9062 -1.6446 3.9133 C 0 0 1.3696 -1.0522 2.7790 C 0 0 3.1860 -2.0821 3.6721 N 0 0 3.4240 -1.7635 2.4183 C 0 0 2.3533 -1.1401 1.8311 N 0 0 1.5575 -2.2761 6.2402 N 0 0 -1.4171 0.2187 -4.9808 P 0 0 -2.1295 0.3797 -3.5444 O 0 0 -3.6433 0.7279 -3.1112 P 0 0 -3.5974 0.8326 -1.5012 O 0 0 -3.2307 -0.2691 -0.3789 P 0 0 0.6306 -0.0031 -1.0181 C 0 0 2 0 0 0 1.0849 -1.0695 -0.1534 O 0 0 1.7487 1.0349 -1.0399 C 0 0 2 0 0 0 2.3232 -0.6738 0.4581 C 0 0 1 0 0 0 2.4139 0.8351 0.3064 C 0 0 1 0 0 0 -0.7114 0.5075 -0.5021 C 0 0 -1.6512 -0.5616 -0.5597 O 0 0 -3.3389 0.5526 1.0103 O 0 0 -4.0912 -1.4988 -0.4268 O 0 0 -3.8296 2.2651 -3.5752 O 0 0 -4.6827 -0.2138 -3.6459 O 0 0 -1.7380 1.5911 -5.7700 O 0 0 0.0415 -0.1315 -4.9212 O 0 0 -2.3251 -0.8768 -5.7485 O 0 0 3.7554 1.2899 0.3033 O 0 0 1.2809 2.3579 -1.2096 O 0 0 -1.5418 -0.2035 3.8032 H 0 0 4.3454 -1.9581 1.8858 H 0 0 0.9527 -2.3018 7.0500 H 0 0 2.4860 -2.6719 6.2968 H 0 0 0.4881 -0.4363 -2.0142 H 0 0 2.4501 0.8175 -1.8554 H 0 0 3.1343 -1.1832 -0.0778 H 0 0 1.8773 1.3769 1.0937 H 0 0 -1.0724 1.3376 -1.1161 H 0 0 -0.6370 0.8432 0.5350 H 0 0 -2.8421 1.3920 1.1110 H 0 0 -3.1851 2.9341 -3.2599 H 0 0 -1.1955 2.3853 -5.5771 H 0 0 -3.2896 -0.7181 -5.8332 H 0 0 4.2354 0.8228 -0.4014 H 0 0 2.0424 2.9528 -1.1012 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 59 > 2.93838 > -12.18791 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4967 -2.2860 4.5241 N 0 0 4.5621 -0.9354 4.4505 C 0 0 3.5935 -2.9418 3.7390 C 0 0 3.8377 -0.0972 3.6841 N 0 0 2.7864 -2.1573 2.9004 C 0 0 2.9649 -0.7823 2.9290 C 0 0 1.7976 -2.4962 2.0085 N 0 0 1.3808 -1.3526 1.5072 C 0 0 2.0581 -0.2839 2.0301 N 0 0 3.4880 -4.3194 3.7789 N 0 0 -5.9911 -0.9238 -3.5348 P 0 0 -4.6153 -0.1349 -3.2409 O 0 0 -3.1927 -0.1653 -4.0020 P 0 0 -2.2303 0.7557 -3.0932 O 0 0 -0.6537 1.0848 -3.1982 P 0 0 0.1380 2.0705 0.4551 C 0 0 2 0 0 0 1.3170 1.2441 0.3985 O 0 0 -0.3752 1.9577 1.8857 C 0 0 2 0 0 0 1.8646 1.1247 1.7234 C 0 0 1 0 0 0 0.9055 1.8267 2.6855 C 0 0 1 0 0 0 -0.8372 1.6126 -0.6184 C 0 0 -0.3108 1.9743 -1.8924 O 0 0 0.0624 -0.3375 -2.9126 O 0 0 -0.2420 1.7200 -4.4954 O 0 0 -2.6530 -1.6654 -3.7338 O 0 0 -3.2500 0.2265 -5.4497 O 0 0 -6.5287 -0.3182 -4.9324 O 0 0 -5.8822 -2.4204 -3.5039 O 0 0 -7.0181 -0.3138 -2.4452 O 0 0 1.4149 3.1180 3.0092 O 0 0 -1.1574 0.7804 2.0446 O 0 0 5.2971 -0.4674 5.0965 H 0 0 0.5966 -1.2471 0.7700 H 0 0 4.0873 -4.8492 4.3970 H 0 0 2.8187 -4.8023 3.1949 H 0 0 0.4739 3.0943 0.2484 H 0 0 -0.9869 2.8231 2.1592 H 0 0 2.8573 1.5897 1.7100 H 0 0 0.7727 1.2843 3.6271 H 0 0 -1.8047 2.1107 -0.5037 H 0 0 -0.9844 0.5291 -0.5782 H 0 0 -0.1627 -0.8387 -2.1007 H 0 0 -2.5970 -1.9908 -2.8102 H 0 0 -6.1328 -0.6379 -5.7710 H 0 0 -7.1485 0.6577 -2.4095 H 0 0 1.5907 3.5969 2.1818 H 0 0 -1.4197 0.7287 2.9796 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 60 > 2.94565 > -12.18064 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3780 0.3522 5.3823 N 0 0 0.8487 0.8151 4.2257 C 0 0 1.7699 -0.9529 5.4467 C 0 0 0.6395 0.1538 3.0721 N 0 0 1.5930 -1.7316 4.2917 C 0 0 1.0372 -1.1237 3.1740 C 0 0 1.8785 -3.0506 4.0344 N 0 0 1.5075 -3.2423 2.7873 C 0 0 0.9897 -2.1050 2.2208 N 0 0 2.3171 -1.4726 6.6051 N 0 0 -0.3271 0.1917 -4.8919 P 0 0 -1.8385 0.6576 -5.2017 O 0 0 -2.9293 1.4669 -4.3325 P 0 0 -2.7146 0.9661 -2.8141 O 0 0 -3.4833 1.3567 -1.4486 P 0 0 -0.4304 -0.2986 -0.3950 C 0 0 2 0 0 0 -0.5935 -1.1105 0.7825 O 0 0 1.0757 -0.1723 -0.5851 C 0 0 2 0 0 0 0.5175 -2.0204 0.8489 C 0 0 1 0 0 0 1.5816 -1.5304 -0.1369 C 0 0 1 0 0 0 -1.1712 1.0166 -0.2112 C 0 0 -2.5725 0.7584 -0.2544 O 0 0 -3.2943 2.9593 -1.3346 O 0 0 -4.9173 0.9124 -1.4062 O 0 0 -2.3561 2.9788 -4.3179 O 0 0 -4.3370 1.3467 -4.8393 O 0 0 0.4536 1.5345 -4.4488 O 0 0 -0.2039 -0.9477 -3.9231 O 0 0 0.2809 -0.1261 -6.3561 O 0 0 1.6439 -2.4198 -1.2494 O 0 0 1.6012 0.8376 0.2669 O 0 0 0.5543 1.8590 4.2308 H 0 0 1.5907 -4.1736 2.2435 H 0 0 2.4289 -0.8792 7.4158 H 0 0 2.6068 -2.4403 6.6494 H 0 0 -0.8754 -0.8673 -1.2205 H 0 0 1.3293 0.0805 -1.6192 H 0 0 0.1387 -3.0144 0.5810 H 0 0 2.5835 -1.4922 0.3027 H 0 0 -0.8907 1.7285 -0.9935 H 0 0 -0.9597 1.4633 0.7651 H 0 0 -2.3943 3.3451 -1.3827 H 0 0 -1.4412 3.1370 -4.0024 H 0 0 0.3737 1.8442 -3.5216 H 0 0 0.2450 0.5705 -7.0456 H 0 0 0.7624 -2.4648 -1.6572 H 0 0 2.5665 0.8450 0.1498 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 61 > 2.99144 > -12.13485 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5925 -2.4984 5.2734 N 0 0 2.3662 -3.0047 5.0021 C 0 0 4.0061 -1.3869 4.5987 C 0 0 1.4450 -2.5579 4.1265 N 0 0 3.1174 -0.8410 3.6597 C 0 0 1.8905 -1.4648 3.4878 C 0 0 3.2250 0.2482 2.8292 N 0 0 2.0888 0.2869 2.1658 C 0 0 1.2438 -0.7263 2.5317 N 0 0 5.2494 -0.8330 4.8396 N 0 0 -3.9546 -0.8646 -3.4209 P 0 0 -2.4854 -0.4669 -3.9516 O 0 0 -1.9616 0.7100 -4.9231 P 0 0 -2.2103 2.0758 -4.1035 O 0 0 -1.6908 2.6325 -2.6818 P 0 0 -1.2035 0.1180 0.2920 C 0 0 2 0 0 0 -0.6968 0.2498 1.6283 O 0 0 -0.3747 -0.9799 -0.3686 C 0 0 2 0 0 0 -0.0881 -0.9955 2.0141 C 0 0 1 0 0 0 -0.0906 -1.9149 0.7910 C 0 0 1 0 0 0 -1.1751 1.4739 -0.3949 C 0 0 -1.6341 1.3310 -1.7278 O 0 0 -0.1380 2.9925 -2.9534 O 0 0 -2.4998 3.7770 -2.1425 O 0 0 -0.3573 0.5129 -4.8991 O 0 0 -2.5639 0.6881 -6.2981 O 0 0 -4.8487 -1.0462 -4.7541 O 0 0 -3.9858 -2.0419 -2.4900 O 0 0 -4.5263 0.5007 -2.7707 O 0 0 -1.1416 -2.8702 0.9166 O 0 0 0.8486 -0.4513 -0.8653 O 0 0 2.0903 -3.8888 5.5668 H 0 0 1.8314 1.0231 1.4166 H 0 0 5.8611 -1.2552 5.5247 H 0 0 5.5525 -0.0097 4.3370 H 0 0 -2.2438 -0.2235 0.3721 H 0 0 -0.9156 -1.4475 -1.1976 H 0 0 -0.6800 -1.4037 2.8415 H 0 0 0.8437 -2.4739 0.6768 H 0 0 -0.1667 1.9021 -0.3902 H 0 0 -1.8221 2.1775 0.1408 H 0 0 0.4602 2.3064 -3.3161 H 0 0 0.0958 0.4185 -4.0347 H 0 0 -4.7838 -1.8862 -5.2563 H 0 0 -4.5549 1.3123 -3.3207 H 0 0 -1.9768 -2.3934 1.0578 H 0 0 1.3603 -1.1938 -1.2294 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 62 > 2.99888 > -12.12741 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9392 -3.9924 0.9236 N 0 0 2.2638 -3.0974 0.1661 C 0 0 3.4280 -3.5892 2.1311 C 0 0 1.9866 -1.8080 0.4347 N 0 0 3.1939 -2.2565 2.5052 C 0 0 2.4828 -1.4486 1.6284 C 0 0 3.5485 -1.5553 3.6320 N 0 0 3.0612 -0.3477 3.4487 C 0 0 2.4044 -0.2309 2.2494 N 0 0 4.1216 -4.4670 2.9425 N 0 0 -4.5756 1.2214 -0.6738 P 0 0 -3.9866 0.0664 -1.6342 O 0 0 -3.9586 -0.0547 -3.2438 P 0 0 -2.9026 1.0722 -3.7118 O 0 0 -1.3105 1.2516 -3.5263 P 0 0 0.4719 1.3684 -0.1158 C 0 0 2 0 0 0 1.7879 1.0526 0.3653 O 0 0 -0.4975 0.8635 0.9470 C 0 0 2 0 0 0 1.7446 0.9854 1.8003 C 0 0 1 0 0 0 0.2794 1.0756 2.2314 C 0 0 1 0 0 0 0.2958 0.7949 -1.5129 C 0 0 -1.0380 0.9901 -1.9555 O 0 0 -0.6937 -0.0536 -4.2572 O 0 0 -0.7769 2.5557 -4.0459 O 0 0 -3.1798 -1.4476 -3.5011 O 0 0 -5.3012 0.0403 -3.9075 O 0 0 -3.5164 2.4359 -0.7765 O 0 0 -5.9986 1.6089 -0.9535 O 0 0 -4.3355 0.6337 0.8129 O 0 0 0.0169 2.3778 2.7499 O 0 0 -0.7610 -0.5215 0.7689 O 0 0 1.8970 -3.4706 -0.7840 H 0 0 3.1465 0.4762 4.1443 H 0 0 4.2701 -5.4193 2.6378 H 0 0 4.4833 -4.1662 3.8373 H 0 0 0.4007 2.4628 -0.1662 H 0 0 -1.4449 1.4081 0.9105 H 0 0 2.3374 1.8254 2.1824 H 0 0 0.0204 0.3574 3.0159 H 0 0 0.5203 -0.2765 -1.5370 H 0 0 1.0024 1.2764 -2.1990 H 0 0 -1.0038 -0.9418 -3.9800 H 0 0 -3.6740 -2.2898 -3.4101 H 0 0 -3.5431 3.0237 -1.5612 H 0 0 -3.4375 0.3352 1.0681 H 0 0 0.2612 3.0330 2.0745 H 0 0 -1.3307 -0.8079 1.5030 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 63 > 3.00091 > -12.12538 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6637 -2.7772 4.2097 N 0 0 0.0090 -2.1202 3.2242 C 0 0 2.0247 -2.7002 4.2558 C 0 0 0.5196 -1.3667 2.2325 N 0 0 2.6565 -1.9319 3.2651 C 0 0 1.8583 -1.3139 2.3117 C 0 0 3.9837 -1.6561 3.0397 N 0 0 3.9950 -0.8886 1.9719 C 0 0 2.7320 -0.6566 1.4877 N 0 0 2.7381 -3.3580 5.2399 N 0 0 -2.1592 0.0377 -4.8678 P 0 0 -2.5490 -0.9003 -3.6161 O 0 0 -3.8557 -0.9704 -2.6736 P 0 0 -4.0438 0.5212 -2.0936 O 0 0 -3.4336 1.2817 -0.8073 P 0 0 0.4350 0.7579 -0.6836 C 0 0 2 0 0 0 1.2818 -0.3529 -0.3502 O 0 0 0.7189 1.8253 0.3700 C 0 0 2 0 0 0 2.4489 0.1567 0.3161 C 0 0 1 0 0 0 2.1994 1.6319 0.6401 C 0 0 1 0 0 0 -1.0070 0.2838 -0.7743 C 0 0 -1.8460 1.3821 -1.0925 O 0 0 -3.9355 2.8038 -1.0320 O 0 0 -3.8303 0.6939 0.5157 O 0 0 -5.0721 -1.1170 -3.7292 O 0 0 -3.8151 -2.0468 -1.6277 O 0 0 -0.6364 -0.3681 -5.2239 O 0 0 -3.1047 -0.0305 -6.0316 O 0 0 -2.0080 1.5135 -4.2257 O 0 0 2.9668 2.4451 -0.2447 O 0 0 -0.0203 1.5631 1.5561 O 0 0 -1.0715 -2.2165 3.2362 H 0 0 4.8786 -0.4736 1.5057 H 0 0 2.2456 -3.9081 5.9303 H 0 0 3.7470 -3.3012 5.2725 H 0 0 0.7581 1.1293 -1.6655 H 0 0 0.4569 2.8261 0.0120 H 0 0 3.2954 0.0261 -0.3694 H 0 0 2.4912 1.8998 1.6608 H 0 0 -1.3276 -0.1880 0.1608 H 0 0 -1.0941 -0.4777 -1.5538 H 0 0 -3.8124 3.4517 -0.3059 H 0 0 -5.1629 -0.4506 -4.4432 H 0 0 -0.4743 -1.1758 -5.7561 H 0 0 -1.3965 1.6416 -3.4698 H 0 0 2.7232 2.2177 -1.1580 H 0 0 0.2449 2.2233 2.2187 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 64 > 3.00728 > -12.11901 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1137 -1.8219 5.4390 N 0 0 4.7090 -1.1363 4.4344 C 0 0 2.7814 -2.1011 5.3425 C 0 0 4.1626 -0.6646 3.2973 N 0 0 2.1153 -1.6512 4.1917 C 0 0 2.8550 -0.9622 3.2420 C 0 0 0.8042 -1.7599 3.7948 N 0 0 0.7464 -1.1488 2.6304 C 0 0 1.9636 -0.6522 2.2486 N 0 0 2.1298 -2.7967 6.3434 N 0 0 -6.2642 0.9623 -3.7905 P 0 0 -4.6571 1.0045 -3.9139 O 0 0 -3.5318 -0.1406 -3.7502 P 0 0 -2.1512 0.6826 -3.9000 O 0 0 -0.6049 0.2531 -3.7286 P 0 0 0.8051 0.8580 -0.6080 C 0 0 2 0 0 0 1.3690 -0.3217 -0.0046 O 0 0 0.8675 1.9359 0.4672 C 0 0 2 0 0 0 2.2780 0.0831 1.0343 C 0 0 1 0 0 0 2.1534 1.5990 1.1958 C 0 0 1 0 0 0 -0.5909 0.5370 -1.1197 C 0 0 -0.4896 -0.3483 -2.2323 O 0 0 -0.4692 -1.0573 -4.6669 O 0 0 0.3781 1.3411 -4.0528 O 0 0 -3.5868 -0.5015 -2.1759 O 0 0 -3.6700 -1.3138 -4.6748 O 0 0 -6.5622 0.3107 -2.3426 O 0 0 -6.9463 2.2781 -4.0282 O 0 0 -6.7047 -0.2025 -4.8218 O 0 0 3.2583 2.2383 0.5614 O 0 0 -0.2321 1.8123 1.3608 O 0 0 5.7681 -0.9418 4.5647 H 0 0 -0.1462 -1.0396 2.0296 H 0 0 2.6464 -3.1025 7.1567 H 0 0 1.1426 -3.0021 6.2719 H 0 0 1.4659 1.1161 -1.4444 H 0 0 0.8512 2.9385 0.0287 H 0 0 3.2843 -0.2215 0.7241 H 0 0 2.1521 1.9174 2.2432 H 0 0 -1.1224 1.4469 -1.4175 H 0 0 -1.1827 0.0190 -0.3585 H 0 0 -1.0806 -1.8102 -4.5204 H 0 0 -4.3110 -1.0748 -1.8459 H 0 0 -6.5033 0.8799 -1.5461 H 0 0 -6.3119 -1.0958 -4.7237 H 0 0 3.2988 1.9397 -0.3628 H 0 0 -0.1224 2.4865 2.0529 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 65 > 3.01496 > -12.11133 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2075 -4.3065 3.4541 N 0 0 2.3267 -4.1976 2.1095 C 0 0 1.6727 -3.2623 4.1511 C 0 0 1.9824 -3.1667 1.3139 N 0 0 1.2799 -2.1353 3.4131 C 0 0 1.4606 -2.1647 2.0383 C 0 0 0.7227 -0.9408 3.8010 N 0 0 0.5682 -0.2571 2.6869 C 0 0 0.9968 -0.9561 1.5906 N 0 0 1.5298 -3.3252 5.5244 N 0 0 -2.0514 -1.4867 -2.8954 P 0 0 -2.5413 0.0484 -2.9052 O 0 0 -3.9180 0.7363 -2.4213 P 0 0 -3.6609 2.3240 -2.5886 O 0 0 -2.3904 3.2229 -2.1460 P 0 0 0.3362 1.5433 -0.6818 C 0 0 2 0 0 0 -0.1277 0.3687 0.0095 O 0 0 1.8025 1.6873 -0.2966 C 0 0 2 0 0 0 0.9899 -0.5142 0.2064 C 0 0 1 0 0 0 2.2573 0.2438 -0.1939 C 0 0 1 0 0 0 -0.5553 2.7225 -0.3179 C 0 0 -1.8637 2.4686 -0.8167 O 0 0 -1.2855 2.8653 -3.2723 O 0 0 -2.6709 4.6873 -1.9814 O 0 0 -4.9612 0.3946 -3.6071 O 0 0 -4.3712 0.3247 -1.0508 O 0 0 -0.6068 -1.4609 -3.6178 O 0 0 -2.0564 -2.1441 -1.5461 O 0 0 -3.0017 -2.2060 -3.9873 O 0 0 2.7081 -0.2201 -1.4642 O 0 0 1.9234 2.3160 0.9734 O 0 0 2.7570 -5.0573 1.6073 H 0 0 0.1545 0.7399 2.6211 H 0 0 1.8241 -4.1555 6.0201 H 0 0 1.1305 -2.5507 6.0370 H 0 0 0.2456 1.3166 -1.7507 H 0 0 2.3544 2.2786 -1.0339 H 0 0 0.8203 -1.3994 -0.4175 H 0 0 3.0804 0.1006 0.5136 H 0 0 -0.1686 3.6587 -0.7336 H 0 0 -0.6484 2.8303 0.7671 H 0 0 -1.3623 3.2803 -4.1577 H 0 0 -4.7326 0.6478 -4.5267 H 0 0 0.1776 -1.1849 -3.0980 H 0 0 -3.0371 -1.8413 -4.8970 H 0 0 1.9821 -0.1237 -2.1030 H 0 0 2.8685 2.3347 1.2012 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 66 > 3.01777 > -12.10852 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8289 -3.7892 3.2067 N 0 0 1.1577 -2.8061 3.8522 C 0 0 2.2957 -3.5463 1.9477 C 0 0 0.8657 -1.5632 3.4229 N 0 0 2.0428 -2.2766 1.4058 C 0 0 1.3432 -1.3664 2.1841 C 0 0 2.3646 -1.7239 0.1898 N 0 0 1.8690 -0.5052 0.2258 C 0 0 1.2433 -0.2381 1.4135 N 0 0 2.9847 -4.5186 1.2474 N 0 0 -3.6884 -1.2291 -1.2893 P 0 0 -2.3419 -0.6027 -1.9227 O 0 0 -1.7878 -0.6338 -3.4392 P 0 0 -0.3616 0.1173 -3.3839 O 0 0 0.0220 1.6556 -3.0842 P 0 0 0.0926 2.9752 0.6339 C 0 0 2 0 0 0 1.1435 2.0992 1.0942 O 0 0 -1.2062 2.4428 1.2310 C 0 0 2 0 0 0 0.5596 0.9865 1.7927 C 0 0 1 0 0 0 -0.9171 0.9726 1.4365 C 0 0 1 0 0 0 0.1635 3.0678 -0.8896 C 0 0 -0.1592 1.8186 -1.4869 O 0 0 1.6251 1.6786 -3.2999 O 0 0 -0.7284 2.6548 -3.9165 O 0 0 -1.3816 -2.1826 -3.6637 O 0 0 -2.7393 -0.0883 -4.4640 O 0 0 -3.5703 -0.9597 0.2982 O 0 0 -4.9651 -0.7382 -1.9073 O 0 0 -3.4673 -2.8263 -1.4092 O 0 0 -1.7086 0.4255 2.4774 O 0 0 -2.3286 2.6536 0.3973 O 0 0 0.8089 -3.0548 4.8487 H 0 0 1.9360 0.2159 -0.5761 H 0 0 3.1458 -5.4213 1.6728 H 0 0 3.3292 -4.3362 0.3146 H 0 0 0.3030 3.9713 1.0405 H 0 0 -1.4048 2.9348 2.1912 H 0 0 0.7317 1.1388 2.8650 H 0 0 -1.1241 0.3979 0.5277 H 0 0 1.1780 3.3445 -1.1959 H 0 0 -0.5349 3.8243 -1.2616 H 0 0 2.1792 1.0335 -2.8118 H 0 0 -0.7596 -2.6047 -3.0337 H 0 0 -3.7976 -0.0720 0.6477 H 0 0 -2.6611 -3.2230 -1.0161 H 0 0 -1.5251 0.9211 3.2935 H 0 0 -3.0893 2.2153 0.8154 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 67 > 3.04668 > -12.07961 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8920 0.6626 5.2343 N 0 0 1.2259 1.0425 4.1188 C 0 0 2.4039 -0.6005 5.2927 C 0 0 0.9804 0.3316 3.0026 N 0 0 2.1988 -1.4263 4.1758 C 0 0 1.4991 -0.9022 3.0972 C 0 0 2.5781 -2.7224 3.9240 N 0 0 2.1229 -2.9824 2.7176 C 0 0 1.4637 -1.9104 2.1719 N 0 0 3.0950 -1.0347 6.4085 N 0 0 -1.7481 2.1208 -5.0387 P 0 0 -3.0591 1.2714 -4.6352 O 0 0 -3.2047 -0.2172 -4.0293 P 0 0 -2.8326 -0.0719 -2.4673 O 0 0 -3.5379 0.7141 -1.2473 P 0 0 -0.3074 -0.3021 -0.3558 C 0 0 2 0 0 0 -0.3070 -1.0925 0.8470 O 0 0 1.1629 -0.0574 -0.6725 C 0 0 2 0 0 0 0.8786 -1.9051 0.8415 C 0 0 1 0 0 0 1.8157 -1.3565 -0.2383 C 0 0 1 0 0 0 -1.1382 0.9536 -0.1363 C 0 0 -2.5112 0.5998 -0.0033 O 0 0 -3.4828 2.2684 -1.6911 O 0 0 -4.9239 0.2281 -0.9325 O 0 0 -4.8018 -0.4684 -4.0266 O 0 0 -2.4168 -1.2647 -4.7615 O 0 0 -0.9164 2.2943 -3.6657 O 0 0 -0.9523 1.5514 -6.1769 O 0 0 -2.3254 3.6055 -5.3140 O 0 0 1.8632 -2.2681 -1.3334 O 0 0 1.6701 1.0152 0.1113 O 0 0 0.8395 2.0559 4.1274 H 0 0 2.2422 -3.9188 2.1897 H 0 0 3.2246 -0.4092 7.1919 H 0 0 3.4754 -1.9706 6.4470 H 0 0 -0.7609 -0.9305 -1.1313 H 0 0 1.3086 0.1848 -1.7297 H 0 0 0.5655 -2.9342 0.6272 H 0 0 2.8427 -1.2238 0.1162 H 0 0 -1.0069 1.6571 -0.9621 H 0 0 -0.8550 1.4563 0.7939 H 0 0 -2.6297 2.6682 -1.9615 H 0 0 -5.3836 0.1798 -3.5755 H 0 0 -0.3602 1.5496 -3.3520 H 0 0 -2.8424 4.0502 -4.6089 H 0 0 0.9579 -2.4008 -1.6619 H 0 0 2.6185 1.0992 -0.0871 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 68 > 3.05563 > -12.07066 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0272 -2.7546 4.9113 N 0 0 3.4477 -1.4758 4.7636 C 0 0 2.2054 -3.2885 3.9621 C 0 0 3.1660 -0.6054 3.7749 N 0 0 1.8520 -2.4619 2.8847 C 0 0 2.3589 -1.1708 2.8635 C 0 0 1.0574 -2.6862 1.7868 N 0 0 1.0775 -1.5557 1.1134 C 0 0 1.8514 -0.6055 1.7232 N 0 0 1.7464 -4.5877 4.0717 N 0 0 -3.2965 -2.3519 -1.7607 P 0 0 -4.1573 -1.0084 -1.9819 O 0 0 -4.0058 0.2637 -2.9598 P 0 0 -2.6646 1.0129 -2.4609 O 0 0 -1.8617 2.2671 -3.0868 P 0 0 1.0289 1.8680 -0.4841 C 0 0 2 0 0 0 1.9487 0.8163 -0.1523 O 0 0 0.1485 2.0631 0.7472 C 0 0 2 0 0 0 2.0886 0.7593 1.2794 C 0 0 1 0 0 0 1.1089 1.7676 1.8825 C 0 0 1 0 0 0 0.2963 1.5173 -1.7703 C 0 0 -0.6317 2.5452 -2.0764 O 0 0 -1.1684 1.6583 -4.4153 O 0 0 -2.7205 3.4720 -3.3446 O 0 0 -3.5789 -0.3708 -4.3839 O 0 0 -5.2166 1.1495 -3.0176 O 0 0 -1.7540 -1.9058 -1.9322 O 0 0 -3.5902 -3.0798 -0.4809 O 0 0 -3.5844 -3.2290 -3.0879 O 0 0 1.8117 2.9520 2.2504 O 0 0 -0.9100 1.1130 0.7580 O 0 0 4.0985 -1.1043 5.5481 H 0 0 0.5513 -1.3752 0.1871 H 0 0 2.0230 -5.1516 4.8640 H 0 0 1.1324 -4.9774 3.3693 H 0 0 1.6224 2.7774 -0.6446 H 0 0 -0.2826 3.0687 0.7777 H 0 0 3.1322 0.9977 1.5153 H 0 0 0.6112 1.3922 2.7824 H 0 0 -0.2100 0.5510 -1.6840 H 0 0 1.0119 1.4260 -2.5947 H 0 0 -0.6168 0.8510 -4.3399 H 0 0 -2.7547 -0.8990 -4.4396 H 0 0 -1.3020 -1.4786 -1.1745 H 0 0 -3.4097 -2.8380 -3.9695 H 0 0 2.2896 3.2824 1.4711 H 0 0 -1.4128 1.2461 1.5796 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 69 > 3.09624 > -12.03005 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3455 -3.9177 1.4364 N 0 0 -0.2283 -2.7213 1.1694 C 0 0 1.7024 -3.9797 1.5550 C 0 0 0.3614 -1.5230 0.9945 N 0 0 2.4146 -2.7817 1.3872 C 0 0 1.6936 -1.6263 1.1163 C 0 0 3.7603 -2.5117 1.4436 N 0 0 3.8582 -1.2204 1.2145 C 0 0 2.6340 -0.6381 1.0061 N 0 0 2.3357 -5.1773 1.8303 N 0 0 -4.3468 -0.4041 -0.2154 P 0 0 -3.6119 0.2208 -1.5064 O 0 0 -2.6473 -0.4324 -2.6230 P 0 0 -2.0903 0.8466 -3.4312 O 0 0 -1.7256 2.3586 -3.0035 P 0 0 0.6913 2.1380 0.0782 C 0 0 2 0 0 0 1.4186 0.9411 -0.2546 O 0 0 0.6463 2.1461 1.6007 C 0 0 2 0 0 0 2.4363 0.7763 0.7474 C 0 0 1 0 0 0 2.0047 1.5797 1.9785 C 0 0 1 0 0 0 -0.6627 2.1257 -0.6127 C 0 0 -0.4512 2.2507 -2.0158 O 0 0 -1.0781 2.9612 -4.3592 O 0 0 -2.8835 3.1589 -2.4798 O 0 0 -1.3680 -0.9411 -1.7775 O 0 0 -3.2930 -1.4878 -3.4716 O 0 0 -5.3606 -1.5099 -0.8138 O 0 0 -3.4152 -0.9169 0.8430 O 0 0 -5.3265 0.7855 0.2709 O 0 0 2.9324 2.6381 2.2031 O 0 0 -0.3770 1.2750 2.0676 O 0 0 -1.3089 -2.7331 1.0844 H 0 0 4.7806 -0.6561 1.1892 H 0 0 1.7870 -6.0183 1.9463 H 0 0 3.3419 -5.2200 1.9182 H 0 0 1.2915 2.9790 -0.2928 H 0 0 0.4546 3.1500 1.9923 H 0 0 3.3728 1.1580 0.3220 H 0 0 1.9764 0.9761 2.8916 H 0 0 -1.2710 2.9692 -0.2716 H 0 0 -1.1996 1.1944 -0.4229 H 0 0 -0.3251 2.4887 -4.7735 H 0 0 -0.6748 -1.4647 -2.2326 H 0 0 -5.8442 -2.0951 -0.1927 H 0 0 -5.9568 1.1726 -0.3732 H 0 0 2.9555 3.1985 1.4089 H 0 0 -0.3400 1.2759 3.0393 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 70 > 3.13479 > -11.9915 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9018 -4.0737 -0.6556 N 0 0 1.3506 -2.9809 -1.3161 C 0 0 0.6902 -3.9845 0.6891 C 0 0 1.6303 -1.7577 -0.8271 N 0 0 0.9534 -2.7477 1.2975 C 0 0 1.4010 -1.7104 0.4948 C 0 0 0.8476 -2.3332 2.6007 N 0 0 1.2106 -1.0672 2.5899 C 0 0 1.5386 -0.6311 1.3356 N 0 0 0.2316 -5.0722 1.4079 N 0 0 -2.7655 -0.9751 0.3257 P 0 0 -1.6490 -0.6922 -0.8063 O 0 0 -1.8263 -0.4798 -2.3979 P 0 0 -2.5718 0.9434 -2.5289 O 0 0 -2.0655 2.4672 -2.6729 P 0 0 0.6019 2.4505 0.1830 C 0 0 2 0 0 0 1.0721 1.1244 -0.1183 O 0 0 0.7400 2.5925 1.6909 C 0 0 2 0 0 0 1.9786 0.6897 0.9180 C 0 0 1 0 0 0 2.0085 1.8082 1.9682 C 0 0 1 0 0 0 -0.8037 2.6226 -0.3724 C 0 0 -0.7167 2.5795 -1.7927 O 0 0 -1.5096 2.5233 -4.1916 O 0 0 -3.1111 3.5011 -2.3696 O 0 0 -0.3220 -0.1996 -2.9173 O 0 0 -2.5211 -1.6135 -3.0947 O 0 0 -1.9667 -0.9225 1.7266 O 0 0 -3.9671 -0.0774 0.2668 O 0 0 -3.1007 -2.5463 0.1454 O 0 0 3.1499 2.6382 1.7471 O 0 0 -0.3590 1.9756 2.3494 O 0 0 1.5030 -3.1084 -2.3824 H 0 0 1.2370 -0.4380 3.4676 H 0 0 0.0503 -5.9454 0.9320 H 0 0 0.0725 -5.0024 2.4038 H 0 0 1.2853 3.1382 -0.3309 H 0 0 0.7890 3.6436 1.9915 H 0 0 2.9667 0.5489 0.4630 H 0 0 2.0826 1.4561 2.9981 H 0 0 -1.2231 3.5898 -0.0793 H 0 0 -1.4695 1.8235 -0.0373 H 0 0 -0.8305 1.8727 -4.4702 H 0 0 0.2069 0.5031 -2.4829 H 0 0 -1.7455 -0.0489 2.1141 H 0 0 -2.3652 -3.1941 0.1825 H 0 0 3.1631 2.9086 0.8139 H 0 0 -0.1986 2.0404 3.3064 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 71 > 3.15621 > -11.97008 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.0234 -3.7716 2.0753 N 0 0 1.5433 -2.8860 1.1708 C 0 0 2.6889 -3.2965 3.1671 C 0 0 1.6267 -1.5421 1.1821 N 0 0 2.8291 -1.9037 3.2746 C 0 0 2.2871 -1.1141 2.2691 C 0 0 3.4312 -1.1238 4.2320 N 0 0 3.2617 0.1133 3.8192 C 0 0 2.5785 0.1734 2.6314 N 0 0 3.1992 -4.1609 4.1178 N 0 0 -5.7016 -0.6297 -3.4425 P 0 0 -4.2302 -0.1339 -3.0079 O 0 0 -2.9063 -0.9564 -2.5911 P 0 0 -1.8298 0.1777 -2.1956 O 0 0 -1.1223 1.3259 -3.0825 P 0 0 1.2494 1.9002 -0.0918 C 0 0 2 0 0 0 2.3394 1.1980 0.5221 O 0 0 0.1101 1.8423 0.9218 C 0 0 2 0 0 0 2.2494 1.4083 1.9411 C 0 0 1 0 0 0 0.8435 1.9332 2.2483 C 0 0 1 0 0 0 0.9520 1.2964 -1.4547 C 0 0 -0.0755 2.0465 -2.0844 O 0 0 -0.1961 0.5004 -4.1201 O 0 0 -2.0870 2.2696 -3.7417 O 0 0 -3.2945 -1.6118 -1.1652 O 0 0 -2.4280 -1.9405 -3.6183 O 0 0 -6.5618 0.7279 -3.6059 O 0 0 -5.7364 -1.5352 -4.6389 O 0 0 -6.3025 -1.2895 -2.0943 O 0 0 0.9273 3.2932 2.6681 O 0 0 -0.5656 0.5934 0.8407 O 0 0 1.0221 -3.3187 0.3237 H 0 0 3.6083 0.9997 4.3334 H 0 0 3.0802 -5.1580 4.0016 H 0 0 3.6934 -3.8066 4.9255 H 0 0 1.5629 2.9450 -0.2176 H 0 0 -0.6175 2.6431 0.7566 H 0 0 3.0235 2.1381 2.2089 H 0 0 0.3487 1.3775 3.0513 H 0 0 0.6771 0.2393 -1.3699 H 0 0 1.8464 1.3355 -2.0860 H 0 0 0.4390 -0.1620 -3.7743 H 0 0 -3.6062 -1.0250 -0.4437 H 0 0 -6.4688 1.2521 -4.4296 H 0 0 -6.3202 -0.7541 -1.2727 H 0 0 1.3549 3.8061 1.9614 H 0 0 -1.2475 0.5850 1.5338 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 72 > 3.17336 > -11.95293 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8937 -3.3006 5.1903 N 0 0 3.2658 -3.4046 3.8927 C 0 0 1.8386 -2.4956 5.5076 C 0 0 2.7283 -2.8063 2.8124 N 0 0 1.2054 -1.8247 4.4499 C 0 0 1.6942 -2.0279 3.1681 C 0 0 0.1406 -0.9565 4.4277 N 0 0 -0.0143 -0.6359 3.1602 C 0 0 0.8998 -1.2618 2.3563 N 0 0 1.4239 -2.3553 6.8183 N 0 0 -0.9735 -0.2115 -4.7708 P 0 0 -2.2508 -0.3308 -3.7939 O 0 0 -3.6160 0.5233 -3.6895 P 0 0 -3.1455 2.0374 -3.4014 O 0 0 -2.6822 2.8002 -2.0574 P 0 0 -0.1331 0.2192 -0.5717 C 0 0 2 0 0 0 -0.2527 -0.8842 0.3387 O 0 0 1.0302 1.0587 -0.0543 C 0 0 2 0 0 0 1.0412 -1.1373 0.9152 C 0 0 1 0 0 0 1.9711 0.0040 0.4957 C 0 0 1 0 0 0 -1.4702 0.9330 -0.6838 C 0 0 -1.3452 2.0413 -1.5602 O 0 0 -2.1132 4.2050 -2.6237 O 0 0 -3.7587 2.9521 -1.0217 O 0 0 -4.1476 0.5797 -5.2158 O 0 0 -4.6176 -0.0168 -2.7102 O 0 0 0.0878 -1.2840 -4.1937 O 0 0 -1.2767 -0.3687 -6.2325 O 0 0 -0.3103 1.2111 -4.3841 O 0 0 2.8506 -0.4510 -0.5296 O 0 0 0.5978 1.9067 1.0025 O 0 0 4.1105 -4.0572 3.6997 H 0 0 -0.7665 0.0400 2.7769 H 0 0 1.9088 -2.8539 7.5518 H 0 0 0.6407 -1.7596 7.0504 H 0 0 0.1364 -0.1974 -1.5502 H 0 0 1.4655 1.6770 -0.8456 H 0 0 1.3803 -2.1090 0.5375 H 0 0 2.5943 0.3699 1.3181 H 0 0 -1.8189 1.2803 0.2949 H 0 0 -2.2307 0.2411 -1.0594 H 0 0 -1.4185 4.1906 -3.3159 H 0 0 -3.5500 0.9227 -5.9136 H 0 0 -0.0271 -2.2322 -4.4162 H 0 0 -0.0661 1.3830 -3.4501 H 0 0 2.3166 -0.8251 -1.2507 H 0 0 1.3771 2.3886 1.3275 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 73 > 3.17608 > -11.95021 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5769 -3.1227 4.2724 N 0 0 4.1463 -2.4205 3.2642 C 0 0 2.2597 -2.9086 4.5576 C 0 0 3.5858 -1.4977 2.4587 N 0 0 1.5813 -1.9628 3.7739 C 0 0 2.2931 -1.3196 2.7722 C 0 0 0.2808 -1.5206 3.8013 N 0 0 0.2021 -0.6276 2.8377 C 0 0 1.3940 -0.4712 2.1821 N 0 0 1.6335 -3.6002 5.5773 N 0 0 -3.6796 0.0059 -6.0431 P 0 0 -2.8888 -0.9792 -5.0402 O 0 0 -1.9672 -0.6627 -3.7542 P 0 0 -2.9828 -0.0393 -2.6653 O 0 0 -2.7410 0.3872 -1.1272 P 0 0 0.2470 1.9943 0.0980 C 0 0 2 0 0 0 0.4809 0.5879 0.2957 O 0 0 0.9410 2.6946 1.2603 C 0 0 2 0 0 0 1.6793 0.4210 1.0707 C 0 0 1 0 0 0 2.1473 1.8095 1.5078 C 0 0 1 0 0 0 -1.2512 2.2379 -0.0076 C 0 0 -1.7242 1.6412 -1.2121 O 0 0 -4.1483 1.0620 -0.7038 O 0 0 -2.3005 -0.7392 -0.2371 O 0 0 -1.6323 -2.1301 -3.1640 O 0 0 -0.7598 0.1817 -4.0408 O 0 0 -4.2735 -0.9634 -7.1909 O 0 0 -4.6996 0.8912 -5.3882 O 0 0 -2.5008 0.8068 -6.8067 O 0 0 3.2358 2.2256 0.6867 O 0 0 0.1084 2.6950 2.4135 O 0 0 5.1947 -2.6308 3.0821 H 0 0 -0.6881 -0.0719 2.5766 H 0 0 2.1570 -4.2735 6.1198 H 0 0 0.6576 -3.4391 5.7865 H 0 0 0.7359 2.2516 -0.8500 H 0 0 1.1902 3.7305 1.0100 H 0 0 2.4133 -0.0827 0.4310 H 0 0 2.4959 1.8338 2.5452 H 0 0 -1.4672 3.3091 -0.0610 H 0 0 -1.7904 1.8134 0.8460 H 0 0 -4.5068 1.7915 -1.2526 H 0 0 -2.3742 -2.7356 -2.9519 H 0 0 -5.0950 -1.4675 -7.0087 H 0 0 -1.7997 0.2946 -7.2630 H 0 0 2.9578 2.1738 -0.2434 H 0 0 0.6116 3.1073 3.1364 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 74 > 3.19099 > -11.9353 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8806 -4.2420 2.6838 N 0 0 1.9913 -3.5892 2.2679 C 0 0 -0.3143 -3.5842 2.6568 C 0 0 2.1049 -2.3279 1.8099 N 0 0 -0.3047 -2.2593 2.1941 C 0 0 0.9100 -1.7164 1.8019 C 0 0 -1.3152 -1.3429 2.0380 N 0 0 -0.7302 -0.2683 1.5537 C 0 0 0.6195 -0.4388 1.3996 N 0 0 -1.4767 -4.2089 3.0680 N 0 0 -0.5372 -1.8293 -2.6501 P 0 0 -1.4408 -1.0494 -1.5640 O 0 0 -2.8856 -0.3386 -1.6583 P 0 0 -2.6036 1.1643 -2.1781 O 0 0 -2.3257 2.5342 -1.3662 P 0 0 1.5522 1.9186 -1.0250 C 0 0 2 0 0 0 1.3654 0.5647 -0.5677 O 0 0 1.9873 2.7323 0.1922 C 0 0 2 0 0 0 1.5628 0.5153 0.8532 C 0 0 1 0 0 0 1.4314 1.9442 1.3605 C 0 0 1 0 0 0 0.2792 2.3643 -1.7401 C 0 0 -0.8059 2.4397 -0.8273 O 0 0 -2.2838 3.6590 -2.5284 O 0 0 -3.3370 2.8164 -0.2918 O 0 0 -3.5830 -1.0452 -2.9355 O 0 0 -3.7012 -0.4160 -0.4001 O 0 0 0.8542 -2.0896 -1.8715 O 0 0 -1.1699 -3.0548 -3.2407 O 0 0 -0.1562 -0.6851 -3.7254 O 0 0 2.1839 2.1555 2.5432 O 0 0 1.5090 4.0628 0.1702 O 0 0 2.9124 -4.1604 2.3099 H 0 0 -1.2399 0.6483 1.2922 H 0 0 -1.4419 -5.1649 3.3944 H 0 0 -2.3609 -3.7192 3.0463 H 0 0 2.3636 1.9015 -1.7619 H 0 0 3.0826 2.7728 0.2411 H 0 0 2.5728 0.1298 1.0382 H 0 0 0.4009 2.2445 1.5720 H 0 0 0.0246 1.6506 -2.5280 H 0 0 0.4242 3.3496 -2.1942 H 0 0 -1.6889 3.5330 -3.2978 H 0 0 -3.1216 -1.0237 -3.8008 H 0 0 0.9032 -2.8209 -1.2197 H 0 0 0.3203 -0.9432 -4.5429 H 0 0 3.1077 1.9095 2.3664 H 0 0 1.7514 4.4744 1.0172 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 75 > 3.19757 > -11.92872 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5812 -3.0919 4.3049 N 0 0 3.0508 -1.9042 4.6815 C 0 0 3.6312 -3.3950 2.9754 C 0 0 2.5408 -0.9263 3.9084 N 0 0 3.1224 -2.4395 2.0823 C 0 0 2.6104 -1.2642 2.6115 C 0 0 3.0219 -2.4349 0.7123 N 0 0 2.4580 -1.2835 0.4138 C 0 0 2.1916 -0.5360 1.5291 N 0 0 4.1617 -4.5952 2.5411 N 0 0 -4.0161 1.9700 -4.2679 P 0 0 -4.2955 0.4647 -3.7589 O 0 0 -4.2190 -0.2124 -2.2966 P 0 0 -2.7186 0.0780 -1.7814 O 0 0 -1.2965 -0.5091 -2.2706 P 0 0 0.5570 2.1150 -0.0573 C 0 0 2 0 0 0 1.7811 1.4661 0.3446 O 0 0 -0.4072 1.9736 1.1165 C 0 0 2 0 0 0 1.5633 0.7728 1.5863 C 0 0 1 0 0 0 0.0584 0.7040 1.7953 C 0 0 1 0 0 0 0.0983 1.5259 -1.3910 C 0 0 -0.2415 0.1541 -1.2418 O 0 0 -1.3465 -2.0517 -1.7881 O 0 0 -0.9806 -0.3153 -3.7245 O 0 0 -5.1268 0.7555 -1.3731 O 0 0 -4.6223 -1.6578 -2.2586 O 0 0 -5.2393 2.8408 -3.6721 O 0 0 -2.6532 2.5010 -3.9320 O 0 0 -4.3402 1.8988 -5.8496 O 0 0 -0.2880 0.6915 3.1701 O 0 0 -1.7616 1.9025 0.7176 O 0 0 3.0356 -1.7170 5.7498 H 0 0 2.2249 -0.9488 -0.5875 H 0 0 4.5186 -5.2578 3.2159 H 0 0 4.1952 -4.8170 1.5553 H 0 0 0.7881 3.1741 -0.2198 H 0 0 -0.3013 2.8315 1.7919 H 0 0 2.0696 1.3411 2.3759 H 0 0 -0.3941 -0.1822 1.3369 H 0 0 0.9064 1.5837 -2.1273 H 0 0 -0.7634 2.0821 -1.7738 H 0 0 -1.8676 -2.6950 -2.3142 H 0 0 -4.9194 1.7137 -1.3440 H 0 0 -5.2180 3.8165 -3.7706 H 0 0 -5.2141 1.5606 -6.1392 H 0 0 0.1179 1.4664 3.5945 H 0 0 -2.2904 1.7139 1.5116 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 76 > 3.21761 > -11.90868 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3191 -3.0725 4.4179 N 0 0 3.0110 -1.9118 4.3307 C 0 0 1.3951 -3.3590 3.4552 C 0 0 2.9242 -0.9484 3.3937 N 0 0 1.2276 -2.4163 2.4288 C 0 0 2.0075 -1.2700 2.4675 C 0 0 0.3978 -2.3976 1.3336 N 0 0 0.6633 -1.2630 0.7214 C 0 0 1.6332 -0.5447 1.3671 N 0 0 0.6624 -4.5302 3.5030 N 0 0 -3.2671 -2.4363 -2.6244 P 0 0 -3.8388 -1.0120 -3.1201 O 0 0 -3.1191 0.2739 -3.7770 P 0 0 -2.0296 0.7472 -2.6853 O 0 0 -2.2073 1.4977 -1.2669 P 0 0 1.6376 2.2730 -0.7195 C 0 0 2 0 0 0 2.0678 0.9263 -0.4281 O 0 0 1.6111 3.0152 0.6136 C 0 0 2 0 0 0 2.1570 0.7585 0.9973 C 0 0 1 0 0 0 1.3865 1.9101 1.6224 C 0 0 1 0 0 0 0.3233 2.2110 -1.4978 C 0 0 -0.7128 1.6822 -0.6819 O 0 0 -2.6702 2.9912 -1.6804 O 0 0 -3.1513 0.8111 -0.3220 O 0 0 -2.2151 -0.3534 -4.9617 O 0 0 -4.0607 1.3532 -4.2262 O 0 0 -4.5258 -3.1594 -1.9154 O 0 0 -2.6023 -3.2586 -3.6898 O 0 0 -2.3043 -2.0667 -1.3798 O 0 0 1.8946 2.2575 2.8993 O 0 0 0.6073 4.0087 0.6768 O 0 0 3.7312 -1.7359 5.1227 H 0 0 0.1840 -0.9187 -0.1841 H 0 0 0.8115 -5.1825 4.2606 H 0 0 -0.0230 -4.7393 2.7898 H 0 0 2.3947 2.7197 -1.3743 H 0 0 2.5776 3.5046 0.7871 H 0 0 3.2200 0.7724 1.2666 H 0 0 0.3195 1.6916 1.7421 H 0 0 0.4416 1.5577 -2.3683 H 0 0 0.0391 3.2103 -1.8403 H 0 0 -2.1388 3.4972 -2.3307 H 0 0 -1.5702 -1.0595 -4.7437 H 0 0 -5.1980 -3.5996 -2.4779 H 0 0 -2.6729 -1.5501 -0.6320 H 0 0 2.8445 2.4437 2.8091 H 0 0 0.6051 4.3636 1.5823 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 77 > 3.23269 > -11.8936 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8306 -3.4651 3.6875 N 0 0 2.5675 -2.3447 3.8768 C 0 0 0.9808 -3.5177 2.6211 C 0 0 2.5923 -1.2175 3.1391 N 0 0 0.9326 -2.3908 1.7856 C 0 0 1.7451 -1.3124 2.1025 C 0 0 0.2005 -2.1261 0.6543 N 0 0 0.5563 -0.9114 0.2927 C 0 0 1.4874 -0.3723 1.1386 N 0 0 0.2061 -4.6382 2.3866 N 0 0 -3.0222 -2.6510 -2.3801 P 0 0 -3.7928 -1.2335 -2.3672 O 0 0 -3.3372 0.2294 -1.8615 P 0 0 -2.2051 0.6903 -2.9140 O 0 0 -1.3282 2.0407 -3.0136 P 0 0 1.3875 2.7517 -0.2399 C 0 0 2 0 0 0 1.9932 1.4461 -0.2769 O 0 0 0.5995 2.8107 1.0666 C 0 0 2 0 0 0 2.1031 0.9447 1.0673 C 0 0 1 0 0 0 1.4503 1.9685 1.9974 C 0 0 1 0 0 0 0.6158 2.9899 -1.5324 C 0 0 -0.3709 1.9855 -1.7156 O 0 0 -0.3295 1.7372 -4.2489 O 0 0 -2.1359 3.2976 -3.1593 O 0 0 -4.6006 1.1668 -2.2333 O 0 0 -2.9204 0.2917 -0.4210 O 0 0 -2.5925 -2.9117 -0.8449 O 0 0 -3.7908 -3.7781 -3.0069 O 0 0 -1.6157 -2.3285 -3.1099 O 0 0 2.4596 2.7728 2.6027 O 0 0 -0.6823 2.2141 0.9351 O 0 0 3.2251 -2.3582 4.7392 H 0 0 0.1688 -0.3860 -0.5677 H 0 0 0.2690 -5.4290 3.0131 H 0 0 -0.4231 -4.6744 1.5958 H 0 0 2.2124 3.4743 -0.1919 H 0 0 0.4675 3.8448 1.4001 H 0 0 3.1701 0.8076 1.2791 H 0 0 0.8757 1.5064 2.8067 H 0 0 1.3024 2.9436 -2.3838 H 0 0 0.1353 3.9731 -1.5178 H 0 0 0.2155 0.9221 -4.2259 H 0 0 -4.9250 1.1786 -3.1589 H 0 0 -3.2592 -3.2660 -0.2191 H 0 0 -1.0463 -1.6175 -2.7464 H 0 0 3.0219 3.1437 1.9020 H 0 0 -1.1152 2.2553 1.8049 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 78 > 3.23839 > -11.8879 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.2948 -2.0443 5.3705 N 0 0 4.8246 -1.5454 4.2284 C 0 0 2.9382 -2.1509 5.4714 C 0 0 4.1879 -1.1170 3.1212 N 0 0 2.1799 -1.7312 4.3679 C 0 0 2.8590 -1.2417 3.2622 C 0 0 0.8236 -1.7050 4.1514 N 0 0 0.6794 -1.2086 2.9410 C 0 0 1.8827 -0.9140 2.3582 N 0 0 2.3491 -2.6518 6.6169 N 0 0 -4.6620 -1.3716 -5.3094 P 0 0 -3.2041 -0.7599 -4.9895 O 0 0 -2.7688 0.6448 -4.3244 P 0 0 -3.3377 0.5721 -2.8170 O 0 0 -3.1399 1.5228 -1.5288 P 0 0 0.4784 0.4830 -0.4127 C 0 0 2 0 0 0 1.0160 -0.7095 0.1798 O 0 0 0.8734 1.6334 0.5095 C 0 0 2 0 0 0 2.1126 -0.3485 1.0380 C 0 0 1 0 0 0 2.2169 1.1774 1.0433 C 0 0 1 0 0 0 -1.0134 0.3004 -0.6420 C 0 0 -1.5563 1.4833 -1.2070 O 0 0 -3.3631 3.0130 -2.1159 O 0 0 -4.0289 1.1843 -0.3668 O 0 0 -1.1694 0.4915 -4.1470 O 0 0 -3.1934 1.8581 -5.0996 O 0 0 -4.3663 -2.7516 -6.0953 O 0 0 -5.5644 -1.5164 -4.1188 O 0 0 -5.2422 -0.4024 -6.4660 O 0 0 3.2594 1.5871 0.1615 O 0 0 -0.0487 1.7514 1.5858 O 0 0 5.9071 -1.4833 4.2038 H 0 0 -0.2683 -1.0439 2.4469 H 0 0 2.9299 -2.9436 7.3910 H 0 0 1.3435 -2.7279 6.6885 H 0 0 0.9792 0.6158 -1.3803 H 0 0 0.9062 2.5858 -0.0287 H 0 0 3.0132 -0.8266 0.6357 H 0 0 2.4494 1.5851 2.0323 H 0 0 -1.5324 0.0633 0.2935 H 0 0 -1.1875 -0.5427 -1.3197 H 0 0 -2.8231 3.3084 -2.8796 H 0 0 -0.8171 -0.2893 -3.6696 H 0 0 -4.1144 -3.5465 -5.5789 H 0 0 -4.7160 -0.2719 -7.2835 H 0 0 3.0971 1.1941 -0.7126 H 0 0 0.2707 2.4633 2.1662 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 79 > 3.27409 > -11.8522 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9528 -1.8598 5.8111 N 0 0 3.5327 -2.7759 4.9064 C 0 0 3.5372 -0.5671 5.6754 C 0 0 2.7268 -2.6002 3.8413 N 0 0 2.6932 -0.2771 4.5923 C 0 0 2.3415 -1.3181 3.7460 C 0 0 2.1143 0.8978 4.1775 N 0 0 1.4269 0.5800 3.1010 C 0 0 1.5271 -0.7519 2.8003 N 0 0 3.9377 0.4052 6.5726 N 0 0 -4.1799 -0.3729 -5.9418 P 0 0 -3.7489 0.5407 -4.6848 O 0 0 -3.8969 0.2954 -3.0970 P 0 0 -3.3419 1.6500 -2.4181 O 0 0 -1.8587 2.2847 -2.3484 P 0 0 -0.2505 -0.4920 -0.0979 C 0 0 2 0 0 0 -0.2960 -0.7701 1.3104 O 0 0 1.2260 -0.4864 -0.4828 C 0 0 2 0 0 0 0.9117 -1.4562 1.6862 C 0 0 1 0 0 0 1.8085 -1.5306 0.4493 C 0 0 1 0 0 0 -1.0176 0.7894 -0.3826 C 0 0 -0.9217 1.1056 -1.7622 O 0 0 -1.4104 2.3763 -3.8995 O 0 0 -1.7750 3.5889 -1.6090 O 0 0 -5.4924 0.3789 -2.8495 O 0 0 -3.2565 -0.9663 -2.5959 O 0 0 -3.1930 -1.6505 -5.8858 O 0 0 -5.6399 -0.7141 -6.0059 O 0 0 -3.6379 0.4595 -7.2173 O 0 0 1.7031 -2.8249 -0.1392 O 0 0 1.8099 0.7798 -0.2035 O 0 0 3.8947 -3.7866 5.0615 H 0 0 0.8456 1.2731 2.5083 H 0 0 4.5478 0.1576 7.3395 H 0 0 3.6238 1.3609 6.4708 H 0 0 -0.7458 -1.3285 -0.6075 H 0 0 1.3647 -0.7094 -1.5454 H 0 0 0.6229 -2.4481 2.0523 H 0 0 2.8657 -1.3635 0.6787 H 0 0 -0.6312 1.6255 0.2108 H 0 0 -2.0699 0.6629 -0.1028 H 0 0 -1.4405 1.5650 -4.4500 H 0 0 -5.9775 1.1739 -3.1570 H 0 0 -3.3841 -2.3699 -5.2469 H 0 0 -2.6907 0.7118 -7.2509 H 0 0 0.7635 -3.0177 -0.2966 H 0 0 2.7548 0.7199 -0.4251 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 80 > 3.29454 > -11.83175 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1624 -1.6503 4.3075 N 0 0 -0.4747 -0.5391 3.6009 C 0 0 0.8697 -2.4313 3.8765 C 0 0 0.1050 -0.0626 2.4837 N 0 0 1.5425 -2.0200 2.7153 C 0 0 1.1140 -0.8558 2.0916 C 0 0 2.6000 -2.5733 2.0347 N 0 0 2.8118 -1.7654 1.0189 C 0 0 1.9374 -0.7085 1.0078 N 0 0 1.2258 -3.5762 4.5647 N 0 0 -3.5046 -1.0811 -4.4367 P 0 0 -3.0074 -1.4843 -2.9561 O 0 0 -1.5806 -1.2888 -2.2289 P 0 0 -1.5200 0.2721 -1.8325 O 0 0 -2.4830 1.2140 -0.9456 P 0 0 0.6333 2.2528 -0.2653 C 0 0 2 0 0 0 0.5986 0.8182 -0.1808 O 0 0 1.8233 2.6629 0.5954 C 0 0 2 0 0 0 1.9383 0.3377 -0.0007 C 0 0 1 0 0 0 2.8154 1.5395 0.3546 C 0 0 1 0 0 0 -0.7103 2.8208 0.1744 C 0 0 -1.6992 2.6250 -0.8355 O 0 0 -3.7031 1.5492 -1.9525 O 0 0 -2.9173 0.6182 0.3627 O 0 0 -1.7738 -2.0378 -0.8087 O 0 0 -0.4022 -1.7740 -3.0219 O 0 0 -5.0316 -1.6016 -4.5140 O 0 0 -3.3190 0.3631 -4.8019 O 0 0 -2.7130 -2.1121 -5.3982 O 0 0 3.6549 1.8575 -0.7527 O 0 0 1.4589 2.6855 1.9703 O 0 0 -1.3025 0.0444 3.9888 H 0 0 3.5771 -1.8912 0.2651 H 0 0 0.7132 -3.8396 5.3953 H 0 0 1.9928 -4.1529 4.2463 H 0 0 0.8190 2.4978 -1.3185 H 0 0 2.1939 3.6545 0.3169 H 0 0 2.2452 -0.1320 -0.9433 H 0 0 3.4686 1.3501 1.2124 H 0 0 -0.6302 3.9015 0.3279 H 0 0 -1.0618 2.3673 1.1065 H 0 0 -3.4996 1.9323 -2.8324 H 0 0 -2.5245 -1.7781 -0.2336 H 0 0 -5.7372 -1.0661 -4.0926 H 0 0 -2.7918 -3.0746 -5.2259 H 0 0 3.0922 2.0191 -1.5289 H 0 0 2.2549 2.9170 2.4788 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 81 > 3.31852 > -11.80777 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5107 -3.1317 1.5766 N 0 0 3.5490 -2.5669 0.8098 C 0 0 4.7997 -2.5679 2.7845 C 0 0 2.7969 -1.4807 1.0680 N 0 0 4.0689 -1.4259 3.1490 C 0 0 3.1098 -0.9548 2.2623 C 0 0 4.1174 -0.6382 4.2736 N 0 0 3.2071 0.2909 4.0792 C 0 0 2.5702 0.1456 2.8726 N 0 0 5.7733 -3.1087 3.6036 N 0 0 -6.8620 0.2955 -3.6299 P 0 0 -5.3045 -0.0923 -3.4692 O 0 0 -4.0263 0.7941 -3.0339 P 0 0 -2.7924 -0.2342 -3.1983 O 0 0 -1.2012 -0.0041 -3.0484 P 0 0 0.2587 1.0400 0.4432 C 0 0 2 0 0 0 1.5885 1.1432 0.9736 O 0 0 -0.5069 0.1491 1.4180 C 0 0 2 0 0 0 1.5087 1.0207 2.4034 C 0 0 1 0 0 0 0.1042 0.5226 2.7553 C 0 0 1 0 0 0 0.3214 0.5605 -0.9984 C 0 0 -0.9965 0.3839 -1.4932 O 0 0 -0.6009 -1.5018 -3.1608 O 0 0 -0.6228 0.9742 -4.0295 O 0 0 -3.8364 1.8111 -4.2759 O 0 0 -4.1418 1.4490 -1.6892 O 0 0 -7.5636 -1.0422 -4.2034 O 0 0 -7.5053 0.8529 -2.3935 O 0 0 -6.8841 1.2993 -4.8970 O 0 0 -0.6373 1.5841 3.3522 O 0 0 -0.2518 -1.2282 1.1742 O 0 0 3.3601 -3.0564 -0.1396 H 0 0 2.9649 1.0879 4.7695 H 0 0 6.2779 -3.9315 3.3033 H 0 0 5.9852 -2.6890 4.4987 H 0 0 -0.1784 2.0472 0.4661 H 0 0 -1.5878 0.3183 1.3721 H 0 0 1.7081 2.0143 2.8241 H 0 0 0.1118 -0.3075 3.4699 H 0 0 0.8781 -0.3796 -1.0823 H 0 0 0.8501 1.2968 -1.6142 H 0 0 -0.9476 -2.1967 -2.5617 H 0 0 -3.1516 2.5106 -4.2134 H 0 0 -7.7808 -1.7678 -3.5801 H 0 0 -6.4888 1.0018 -5.7439 H 0 0 -0.6501 2.3346 2.7344 H 0 0 -0.7049 -1.4692 0.3484 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 82 > 3.33929 > -11.787 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3353 -2.5106 4.7868 N 0 0 2.8217 -1.2547 4.6464 C 0 0 1.5864 -3.0402 3.7767 C 0 0 2.6720 -0.4047 3.6127 N 0 0 1.3721 -2.2330 2.6490 C 0 0 1.9312 -0.9638 2.6434 C 0 0 0.6800 -2.4602 1.4849 N 0 0 0.8126 -1.3528 0.7862 C 0 0 1.5572 -0.4123 1.4458 N 0 0 1.0650 -4.3166 3.8738 N 0 0 -3.0315 -0.2254 -5.2020 P 0 0 -3.4499 -1.0532 -3.8822 O 0 0 -2.5598 -1.8993 -2.8358 P 0 0 -1.8535 -0.7932 -1.8991 O 0 0 -2.4489 0.3464 -0.9234 P 0 0 1.0233 2.2054 -0.7820 C 0 0 2 0 0 0 1.7418 1.0033 -0.4368 O 0 0 0.9622 3.0412 0.4905 C 0 0 2 0 0 0 1.8920 0.9284 0.9926 C 0 0 1 0 0 0 0.9937 2.0020 1.5909 C 0 0 1 0 0 0 -0.3117 1.8150 -1.4188 C 0 0 -1.1717 1.2193 -0.4569 O 0 0 -3.2724 1.3254 -1.9124 O 0 0 -3.2655 -0.1915 0.2167 O 0 0 -3.6605 -2.5789 -1.8661 O 0 0 -1.6109 -2.8735 -3.4713 O 0 0 -1.9854 0.8941 -4.6906 O 0 0 -2.5325 -1.0644 -6.3422 O 0 0 -4.3559 0.6355 -5.5463 O 0 0 1.5314 2.5351 2.7906 O 0 0 -0.1877 3.8602 0.5593 O 0 0 3.4100 -0.8852 5.4792 H 0 0 0.3916 -1.1870 -0.1954 H 0 0 1.2373 -4.8659 4.7048 H 0 0 0.5087 -4.7043 3.1238 H 0 0 1.6152 2.7282 -1.5420 H 0 0 1.8426 3.6927 0.5519 H 0 0 2.9517 1.0897 1.2245 H 0 0 -0.0115 1.6332 1.8222 H 0 0 -0.1363 1.1011 -2.2295 H 0 0 -0.8106 2.6984 -1.8291 H 0 0 -2.8240 1.6959 -2.7018 H 0 0 -4.3163 -2.0047 -1.4163 H 0 0 -1.0501 0.6365 -4.5462 H 0 0 -4.7359 1.2171 -4.8538 H 0 0 2.4253 2.8681 2.6020 H 0 0 -0.1870 4.2902 1.4315 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 83 > 3.36824 > -11.75805 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3864 -4.2181 3.5997 N 0 0 2.9997 -3.8490 2.4503 C 0 0 1.3582 -3.4532 4.0687 C 0 0 2.7382 -2.7917 1.6580 N 0 0 1.0062 -2.3232 3.3147 C 0 0 1.7216 -2.0693 2.1539 C 0 0 0.0409 -1.3641 3.5059 N 0 0 0.1644 -0.5452 2.4829 C 0 0 1.1653 -0.9315 1.6324 N 0 0 0.7007 -3.7892 5.2371 N 0 0 -1.5803 -1.0271 -3.3281 P 0 0 -3.1043 -0.6131 -3.6434 O 0 0 -4.1318 0.4150 -2.9472 P 0 0 -3.4706 1.8775 -3.1202 O 0 0 -2.6999 2.8198 -2.0584 P 0 0 0.7341 1.6536 -0.6049 C 0 0 2 0 0 0 0.4173 0.3054 -0.2153 O 0 0 1.8074 2.1144 0.3729 C 0 0 2 0 0 0 1.5767 -0.2755 0.4034 C 0 0 1 0 0 0 2.5984 0.8430 0.6178 C 0 0 1 0 0 0 -0.5423 2.4797 -0.6123 C 0 0 -1.3906 1.9754 -1.6381 O 0 0 -2.1113 4.0110 -2.9802 O 0 0 -3.5541 3.2849 -0.9143 O 0 0 -5.3702 0.4465 -3.9872 O 0 0 -4.5206 0.0615 -1.5411 O 0 0 -1.3722 -2.4324 -4.0981 O 0 0 -0.5526 0.0132 -3.6651 O 0 0 -1.6073 -1.4614 -1.7714 O 0 0 3.6430 0.7240 -0.3450 O 0 0 1.2166 2.5481 1.5918 O 0 0 3.8102 -4.4927 2.1256 H 0 0 -0.4430 0.3332 2.3123 H 0 0 0.9852 -4.6112 5.7522 H 0 0 -0.0615 -3.2212 5.5816 H 0 0 1.1437 1.5892 -1.6208 H 0 0 2.3990 2.9370 -0.0409 H 0 0 1.9499 -1.0536 -0.2726 H 0 0 3.0648 0.8088 1.6077 H 0 0 -0.3215 3.5331 -0.8114 H 0 0 -1.0825 2.3906 0.3355 H 0 0 -1.5619 3.7792 -3.7590 H 0 0 -5.1937 0.6675 -4.9263 H 0 0 -1.1964 -2.4224 -5.0629 H 0 0 -2.2400 -2.1530 -1.4830 H 0 0 3.2455 0.7202 -1.2321 H 0 0 1.9392 2.7847 2.1981 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 84 > 3.38833 > -11.73796 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1752 -2.6211 2.9024 N 0 0 -0.5094 -1.6039 2.0748 C 0 0 1.1441 -2.8387 3.1714 C 0 0 0.2992 -0.7308 1.4455 N 0 0 2.0723 -1.9814 2.5596 C 0 0 1.5865 -0.9778 1.7320 C 0 0 3.4438 -1.9364 2.6231 N 0 0 3.7871 -0.9283 1.8517 C 0 0 2.6978 -0.3142 1.2865 N 0 0 1.5359 -3.8627 4.0135 N 0 0 -3.8529 -1.7960 -4.3835 P 0 0 -3.8291 -2.0501 -2.7910 O 0 0 -2.8665 -1.4908 -1.6234 P 0 0 -3.1793 0.0909 -1.5538 O 0 0 -2.6225 1.2336 -0.5594 P 0 0 1.1893 2.1695 -0.6883 C 0 0 2 0 0 0 1.6906 0.8218 -0.5323 O 0 0 2.1817 3.0736 0.0361 C 0 0 2 0 0 0 2.7810 0.8360 0.4042 C 0 0 1 0 0 0 2.7081 2.1689 1.1304 C 0 0 1 0 0 0 -0.2383 2.2287 -0.1499 C 0 0 -1.0484 1.3386 -0.9108 O 0 0 -3.2464 2.5932 -1.1741 O 0 0 -2.9426 1.0036 0.8893 O 0 0 -3.5428 -2.0697 -0.2740 O 0 0 -1.4148 -1.8362 -1.7864 O 0 0 -2.3490 -2.1104 -4.8825 O 0 0 -4.9203 -2.5488 -5.1236 O 0 0 -3.9649 -0.1890 -4.5247 O 0 0 3.9766 2.5921 1.5974 O 0 0 1.5942 4.2495 0.5551 O 0 0 -1.5713 -1.4763 1.8965 H 0 0 4.7996 -0.5956 1.6668 H 0 0 0.8364 -4.4588 4.4344 H 0 0 2.5143 -4.0203 4.2143 H 0 0 1.1758 2.3877 -1.7622 H 0 0 2.9902 3.3697 -0.6437 H 0 0 3.7103 0.7321 -0.1700 H 0 0 2.0246 2.1475 1.9874 H 0 0 -0.6505 3.2383 -0.2425 H 0 0 -0.2806 1.9203 0.8990 H 0 0 -3.0934 2.7986 -2.1208 H 0 0 -4.4894 -1.8809 -0.0999 H 0 0 -2.0805 -3.0439 -5.0193 H 0 0 -3.2950 0.3735 -4.0810 H 0 0 4.5880 2.6184 0.8419 H 0 0 2.2724 4.7073 1.0808 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 85 > 3.41406 > -11.71223 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2964 -3.7607 1.4784 N 0 0 -0.2419 -2.6311 0.9626 C 0 0 1.5237 -3.6897 2.0688 C 0 0 0.2721 -1.3867 0.9413 N 0 0 2.1476 -2.4327 2.0997 C 0 0 1.4771 -1.3584 1.5306 C 0 0 3.3589 -2.0327 2.6098 N 0 0 3.4265 -0.7440 2.3561 C 0 0 2.3120 -0.2871 1.7002 N 0 0 2.1163 -4.8164 2.6078 N 0 0 -4.1752 -0.8307 -1.0808 P 0 0 -3.0111 -0.4166 -2.1200 O 0 0 -2.9496 0.7289 -3.2544 P 0 0 -1.4802 0.6125 -3.8976 O 0 0 0.0308 0.6979 -3.3426 P 0 0 0.5131 2.1786 0.0039 C 0 0 2 0 0 0 1.4697 1.1044 0.0022 O 0 0 0.0133 2.2597 1.4415 C 0 0 2 0 0 0 2.1138 1.0906 1.2859 C 0 0 1 0 0 0 1.2525 1.9136 2.2482 C 0 0 1 0 0 0 -0.5558 1.9032 -1.0435 C 0 0 0.0523 1.9582 -2.3299 O 0 0 0.1730 -0.6103 -2.4018 O 0 0 1.0586 0.7720 -4.4358 O 0 0 -3.9084 0.1504 -4.4218 O 0 0 -3.3241 2.1043 -2.7849 O 0 0 -5.4959 -1.0239 -1.9906 O 0 0 -3.8417 -2.0129 -0.2186 O 0 0 -4.4709 0.5338 -0.2665 O 0 0 1.9494 3.1038 2.6073 O 0 0 -0.9930 1.2816 1.6738 O 0 0 -1.2177 -2.7466 0.5043 H 0 0 4.2507 -0.0950 2.6200 H 0 0 1.6334 -5.7037 2.5648 H 0 0 3.0282 -4.7627 3.0409 H 0 0 1.0704 3.0861 -0.2596 H 0 0 -0.4044 3.2464 1.6644 H 0 0 3.1099 1.5305 1.1533 H 0 0 1.0257 1.3797 3.1768 H 0 0 -1.3310 2.6732 -1.0044 H 0 0 -1.0217 0.9272 -0.8894 H 0 0 1.0654 -0.8780 -2.0946 H 0 0 -3.7330 -0.7464 -4.7775 H 0 0 -6.3053 -1.3927 -1.5778 H 0 0 -4.7047 1.3436 -0.7680 H 0 0 2.1476 3.6003 1.7952 H 0 0 -1.2351 1.3287 2.6143 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 86 > 3.42421 > -11.70208 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2319 -1.3827 4.8609 N 0 0 -0.5376 -0.5082 3.8743 C 0 0 0.8350 -2.2154 4.6898 C 0 0 0.0796 -0.3239 2.6922 N 0 0 1.5471 -2.1040 3.4849 C 0 0 1.1213 -1.1594 2.5601 C 0 0 2.6453 -2.7821 3.0143 N 0 0 2.8853 -2.2616 1.8305 C 0 0 1.9897 -1.2734 1.5078 N 0 0 1.1887 -3.1235 5.6708 N 0 0 -1.1021 -0.6272 -4.1059 P 0 0 -2.7057 -0.7815 -4.1083 O 0 0 -3.8246 -0.5423 -2.9726 P 0 0 -3.7255 1.0236 -2.5968 O 0 0 -3.0828 1.7723 -1.3188 P 0 0 0.7168 1.2409 -0.5232 C 0 0 2 0 0 0 0.6966 -0.1384 -0.1096 O 0 0 1.8363 1.8838 0.2848 C 0 0 2 0 0 0 2.0320 -0.5113 0.2702 C 0 0 1 0 0 0 2.8628 0.7704 0.3710 C 0 0 1 0 0 0 -0.6630 1.8463 -0.3186 C 0 0 -1.5391 1.2976 -1.2987 O 0 0 -3.0112 3.3156 -1.7971 O 0 0 -3.8304 1.5534 -0.0352 O 0 0 -5.2094 -0.6358 -3.8029 O 0 0 -3.7437 -1.4778 -1.8017 O 0 0 -0.8313 0.9607 -4.2252 O 0 0 -0.3999 -1.3006 -2.9633 O 0 0 -0.6689 -1.1816 -5.5621 O 0 0 3.7582 0.8445 -0.7362 O 0 0 1.3809 2.2159 1.5902 O 0 0 -1.3947 0.1290 4.0632 H 0 0 3.6888 -2.5537 1.1677 H 0 0 0.6518 -3.1699 6.5261 H 0 0 1.9810 -3.7386 5.5435 H 0 0 0.9713 1.2379 -1.5909 H 0 0 2.2047 2.7946 -0.1977 H 0 0 2.4128 -1.1872 -0.5052 H 0 0 3.4697 0.8142 1.2810 H 0 0 -0.6320 2.9325 -0.4476 H 0 0 -1.0645 1.6045 0.6704 H 0 0 -2.5485 3.5294 -2.6350 H 0 0 -5.3330 -0.0550 -4.5837 H 0 0 -0.9078 1.5173 -3.4215 H 0 0 -1.0790 -0.7860 -6.3603 H 0 0 3.2392 0.7901 -1.5563 H 0 0 2.1398 2.5736 2.0818 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 87 > 3.42812 > -11.69817 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2927 -3.4959 3.5449 N 0 0 3.5117 -2.2254 3.9591 C 0 0 2.6030 -3.6976 2.3849 C 0 0 3.1352 -1.0720 3.3739 N 0 0 2.1637 -2.5566 1.6958 C 0 0 2.4621 -1.3158 2.2386 C 0 0 1.4571 -2.4133 0.5267 N 0 0 1.3270 -1.1139 0.3620 C 0 0 1.9178 -0.4039 1.3718 N 0 0 2.3548 -4.9759 1.9210 N 0 0 -5.1397 -0.4125 -3.4907 P 0 0 -4.0674 -0.5494 -2.2933 O 0 0 -2.5730 -1.1582 -2.2765 P 0 0 -1.6669 -0.0594 -3.0339 O 0 0 -1.4088 1.5097 -2.7580 P 0 0 0.7122 2.6369 0.3736 C 0 0 2 0 0 0 1.7688 1.6678 0.2530 O 0 0 -0.1327 2.1889 1.5631 C 0 0 2 0 0 0 1.9715 1.0414 1.5328 C 0 0 1 0 0 0 0.9055 1.5825 2.4874 C 0 0 1 0 0 0 0.0045 2.7923 -0.9668 C 0 0 -0.5031 1.5448 -1.4206 O 0 0 -0.3786 1.9204 -3.9356 O 0 0 -2.6532 2.3479 -2.7023 O 0 0 -2.1303 -1.0271 -0.7280 O 0 0 -2.4607 -2.5475 -2.8337 O 0 0 -4.4454 0.5676 -4.5708 O 0 0 -5.6265 -1.7149 -4.0560 O 0 0 -6.3049 0.5072 -2.8497 O 0 0 1.4761 2.5927 3.3159 O 0 0 -1.0716 1.1908 1.1918 O 0 0 4.0643 -2.1249 4.8869 H 0 0 0.8171 -0.6443 -0.4669 H 0 0 2.6884 -5.7721 2.4467 H 0 0 1.8437 -5.1222 1.0610 H 0 0 1.1951 3.5914 0.6194 H 0 0 -0.6772 3.0320 2.0000 H 0 0 2.9887 1.2872 1.8597 H 0 0 0.4957 0.8138 3.1503 H 0 0 0.7158 3.1522 -1.7176 H 0 0 -0.8163 3.5119 -0.8837 H 0 0 0.4507 1.4068 -4.0386 H 0 0 -2.1744 -0.1487 -0.2938 H 0 0 -3.7598 0.2024 -5.1696 H 0 0 -6.0631 1.3769 -2.4661 H 0 0 1.8922 3.2613 2.7464 H 0 0 -1.5425 0.9176 1.9976 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 88 > 3.44428 > -11.68201 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8984 -3.4231 3.7936 N 0 0 2.7897 -2.4135 3.6523 C 0 0 0.7254 -3.3637 3.0987 C 0 0 2.6936 -1.3053 2.8930 N 0 0 0.5243 -2.2432 2.2779 C 0 0 1.5277 -1.2868 2.2285 C 0 0 -0.5261 -1.8824 1.4692 N 0 0 -0.1707 -0.7308 0.9401 C 0 0 1.0692 -0.3311 1.3607 N 0 0 -0.2146 -4.3710 3.2075 N 0 0 -3.0248 -2.7014 -2.5486 P 0 0 -2.9563 -1.1151 -2.8286 O 0 0 -2.0569 -0.2491 -3.8505 P 0 0 -2.4183 1.2881 -3.5132 O 0 0 -2.3821 2.1088 -2.1231 P 0 0 1.0822 2.6654 -0.3713 C 0 0 2 0 0 0 1.3959 1.2560 -0.3532 O 0 0 1.6472 3.2275 0.9266 C 0 0 2 0 0 0 1.7809 0.8762 0.9804 C 0 0 1 0 0 0 1.4828 2.0645 1.8829 C 0 0 1 0 0 0 -0.4279 2.8263 -0.5353 C 0 0 -0.8103 2.2253 -1.7677 O 0 0 -2.7873 3.6100 -2.5672 O 0 0 -3.2435 1.5271 -1.0394 O 0 0 -0.5528 -0.4254 -3.2841 O 0 0 -2.2217 -0.6211 -5.2953 O 0 0 -4.0941 -2.8617 -1.3483 O 0 0 -3.3171 -3.5460 -3.7545 O 0 0 -1.6131 -3.0337 -1.8342 O 0 0 2.3903 2.1472 2.9684 O 0 0 0.9695 4.3843 1.3728 O 0 0 3.7034 -2.5127 4.2283 H 0 0 -0.7710 -0.1550 0.2497 H 0 0 -0.0309 -5.1624 3.8087 H 0 0 -1.0811 -4.3276 2.6885 H 0 0 1.5853 3.1019 -1.2413 H 0 0 2.7076 3.4791 0.8021 H 0 0 2.8491 0.6301 0.9549 H 0 0 0.4694 2.0361 2.2998 H 0 0 -0.7117 3.8828 -0.5618 H 0 0 -0.9701 2.3296 0.2750 H 0 0 -2.2770 4.0450 -3.2829 H 0 0 -0.3680 -0.1972 -2.3482 H 0 0 -5.0514 -2.8409 -1.5613 H 0 0 -1.3636 -2.5372 -1.0264 H 0 0 3.2937 2.1681 2.6095 H 0 0 1.3179 4.6047 2.2535 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 89 > 3.45473 > -11.67156 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2284 -0.5811 5.7587 N 0 0 -0.2657 -0.1864 4.5619 C 0 0 1.4995 -1.0730 5.8112 C 0 0 0.3331 -0.2056 3.3560 N 0 0 2.2124 -1.1347 4.6033 C 0 0 1.5794 -0.6940 3.4486 C 0 0 3.4857 -1.5677 4.3229 N 0 0 3.6274 -1.3918 3.0273 C 0 0 2.4995 -0.8662 2.4498 N 0 0 2.0498 -1.4878 7.0097 N 0 0 -3.6258 -0.2805 -5.8339 P 0 0 -2.4916 0.7729 -5.3788 O 0 0 -1.5563 0.8667 -4.0677 P 0 0 -2.5586 0.6452 -2.8230 O 0 0 -2.7892 -0.6030 -1.8261 P 0 0 0.6355 0.2566 -0.2736 C 0 0 2 0 0 0 1.0391 -0.8163 0.5973 O 0 0 1.3682 1.4872 0.2458 C 0 0 2 0 0 0 2.3809 -0.5468 1.0370 C 0 0 1 0 0 0 2.6944 0.9158 0.7110 C 0 0 1 0 0 0 -0.8819 0.3618 -0.2764 C 0 0 -1.4095 -0.7505 -0.9951 O 0 0 -3.8524 -0.0380 -0.7461 O 0 0 -3.2283 -1.8649 -2.5117 O 0 0 -0.6810 -0.4919 -4.1236 O 0 0 -0.7365 2.1216 -3.9841 O 0 0 -2.8112 -1.6662 -6.0059 O 0 0 -4.8214 -0.3616 -4.9316 O 0 0 -3.9452 0.1508 -7.3584 O 0 0 3.6487 0.9726 -0.3466 O 0 0 0.6758 2.0476 1.3541 O 0 0 -1.2802 0.1968 4.5785 H 0 0 4.5173 -1.6212 2.4566 H 0 0 1.5040 -1.4267 7.8583 H 0 0 2.9924 -1.8517 7.0456 H 0 0 0.9963 -0.0072 -1.2763 H 0 0 1.4594 2.2540 -0.5300 H 0 0 3.0427 -1.2359 0.4981 H 0 0 3.1212 1.4591 1.5604 H 0 0 -1.1973 1.2949 -0.7527 H 0 0 -1.2904 0.3179 0.7381 H 0 0 -3.6535 0.7958 -0.2696 H 0 0 -1.1454 -1.3535 -4.1888 H 0 0 -3.3101 -2.4866 -6.2060 H 0 0 -4.5191 0.9295 -7.5207 H 0 0 3.2869 0.4950 -1.1122 H 0 0 1.2005 2.8011 1.6743 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 90 > 3.46453 > -11.66176 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6567 -3.8804 3.2252 N 0 0 0.3827 -2.7074 3.8439 C 0 0 1.1363 -3.8510 1.9481 C 0 0 0.5168 -1.4538 3.3700 N 0 0 1.3136 -2.5891 1.3605 C 0 0 0.9895 -1.4710 2.1142 C 0 0 1.7648 -2.2180 0.1172 N 0 0 1.7072 -0.9031 0.1102 C 0 0 1.2440 -0.4015 1.2966 N 0 0 1.4280 -5.0215 1.2732 N 0 0 -2.3998 -1.6167 -0.5842 P 0 0 -2.7102 -0.1806 -1.2451 O 0 0 -2.7092 0.3749 -2.7580 P 0 0 -1.1637 0.3304 -3.2237 O 0 0 -0.0086 1.4576 -3.1647 P 0 0 1.0878 2.9424 0.3309 C 0 0 2 0 0 0 1.8611 1.8215 0.8050 O 0 0 -0.2177 2.9217 1.1176 C 0 0 2 0 0 0 1.0360 0.9941 1.6432 C 0 0 1 0 0 0 -0.3993 1.4548 1.4411 C 0 0 1 0 0 0 0.9772 2.8558 -1.1916 C 0 0 0.1304 1.7830 -1.5863 O 0 0 1.3371 0.6252 -3.4978 O 0 0 -0.2462 2.6497 -4.0451 O 0 0 -3.3854 -0.8117 -3.6229 O 0 0 -3.3662 1.7132 -2.9347 O 0 0 -1.1058 -2.1809 -1.3680 O 0 0 -2.2400 -1.5810 0.9089 O 0 0 -3.5992 -2.5814 -1.0745 O 0 0 -1.1871 1.2714 2.6052 O 0 0 -1.3102 3.4500 0.3925 O 0 0 0.0042 -2.7905 4.8569 H 0 0 1.9859 -0.2751 -0.7244 H 0 0 1.2846 -5.9112 1.7309 H 0 0 1.7813 -4.9966 0.3263 H 0 0 1.6543 3.8487 0.5739 H 0 0 -0.1099 3.5081 2.0384 H 0 0 1.3765 1.1242 2.6775 H 0 0 -0.8997 0.9291 0.6224 H 0 0 1.9672 2.6923 -1.6307 H 0 0 0.5630 3.7869 -1.5918 H 0 0 1.5317 0.3937 -4.4308 H 0 0 -2.9564 -1.6930 -3.6401 H 0 0 -1.1341 -2.2582 -2.3450 H 0 0 -3.7746 -2.6872 -2.0328 H 0 0 -0.7484 1.7243 3.3452 H 0 0 -2.1113 3.3048 0.9244 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 91 > 3.47106 > -11.65523 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6359 -2.4093 2.7235 N 0 0 -0.7429 -1.4424 1.7829 C 0 0 0.5692 -2.5972 3.3340 C 0 0 0.2027 -0.5952 1.3358 N 0 0 1.6261 -1.7635 2.9350 C 0 0 1.3724 -0.8114 1.9567 C 0 0 2.9354 -1.6999 3.3459 N 0 0 3.4682 -0.7304 2.6350 C 0 0 2.5628 -0.1599 1.7761 N 0 0 0.7282 -3.5700 4.3032 N 0 0 -4.2070 -2.0000 -4.3668 P 0 0 -2.7592 -2.1463 -3.6715 O 0 0 -2.1485 -1.5274 -2.3123 P 0 0 -2.4338 0.0577 -2.4142 O 0 0 -2.1282 1.2544 -1.3753 P 0 0 1.6080 2.2074 -0.6346 C 0 0 2 0 0 0 2.0510 0.8732 -0.2946 O 0 0 2.4037 3.1534 0.2586 C 0 0 2 0 0 0 2.8745 0.9414 0.8820 C 0 0 1 0 0 0 2.6377 2.3116 1.4956 C 0 0 1 0 0 0 0.0936 2.2842 -0.4548 C 0 0 -0.5154 1.3495 -1.3394 O 0 0 -2.5737 2.5762 -2.1936 O 0 0 -2.7923 1.0997 -0.0378 O 0 0 -3.1757 -2.0269 -1.1682 O 0 0 -0.7139 -1.8882 -2.0564 O 0 0 -4.0862 -2.8301 -5.7475 O 0 0 -5.3689 -2.3976 -3.5038 O 0 0 -4.2467 -0.4614 -4.8626 O 0 0 3.7565 2.7656 2.2357 O 0 0 1.7203 4.3546 0.5536 O 0 0 -1.7226 -1.3374 1.3301 H 0 0 4.4952 -0.3965 2.6991 H 0 0 -0.0582 -4.1492 4.5639 H 0 0 1.6221 -3.7066 4.7554 H 0 0 1.8513 2.3708 -1.6906 H 0 0 3.3566 3.4130 -0.2190 H 0 0 3.9161 0.8088 0.5633 H 0 0 1.7651 2.3334 2.1587 H 0 0 -0.2794 3.2846 -0.6952 H 0 0 -0.1992 2.0300 0.5683 H 0 0 -2.1908 2.7332 -3.0828 H 0 0 -4.1304 -1.8250 -1.2673 H 0 0 -4.1713 -3.8069 -5.7225 H 0 0 -3.5237 -0.1312 -5.4372 H 0 0 4.5345 2.7541 1.6527 H 0 0 2.2570 4.8442 1.2002 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 92 > 3.47216 > -11.65413 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0332 -1.8656 5.4314 N 0 0 0.3390 -1.4054 4.3642 C 0 0 2.3928 -1.9363 5.3464 C 0 0 0.8060 -0.9866 3.1725 N 0 0 2.9809 -1.5203 4.1414 C 0 0 2.1444 -1.0704 3.1282 C 0 0 4.2951 -1.4664 3.7448 N 0 0 4.2616 -0.9934 2.5182 C 0 0 2.9811 -0.7397 2.0965 N 0 0 3.1462 -2.3999 6.4087 N 0 0 -4.7220 0.6301 -5.3091 P 0 0 -3.1649 0.5848 -4.8945 O 0 0 -2.2937 -0.4824 -4.0559 P 0 0 -3.0240 -0.5847 -2.6206 O 0 0 -3.1126 0.4466 -1.3816 P 0 0 0.6519 0.1894 -0.3291 C 0 0 2 0 0 0 1.4367 -0.8230 0.3175 O 0 0 0.9582 1.4808 0.4228 C 0 0 2 0 0 0 2.6437 -0.2018 0.7901 C 0 0 1 0 0 0 2.4238 1.3142 0.7830 C 0 0 1 0 0 0 -0.8075 -0.2346 -0.3598 C 0 0 -1.5785 0.7752 -0.9930 O 0 0 -3.6233 1.8215 -2.0633 O 0 0 -3.9658 -0.0260 -0.2400 O 0 0 -2.6383 -1.9008 -4.7504 O 0 0 -0.8267 -0.1717 -3.9876 O 0 0 -4.8718 -0.4389 -6.5106 O 0 0 -5.6884 0.4336 -4.1775 O 0 0 -4.8725 2.0530 -6.0625 O 0 0 3.2438 1.9071 -0.2213 O 0 0 0.1836 1.5583 1.6127 O 0 0 -0.7380 -1.3701 4.4870 H 0 0 5.1244 -0.8127 1.8914 H 0 0 2.6853 -2.6908 7.2600 H 0 0 4.1537 -2.4524 6.3421 H 0 0 1.0217 0.2818 -1.3588 H 0 0 0.7458 2.3634 -0.1891 H 0 0 3.4482 -0.4985 0.1057 H 0 0 2.6875 1.7860 1.7354 H 0 0 -1.1955 -0.4136 0.6490 H 0 0 -0.9084 -1.1769 -0.9100 H 0 0 -3.1156 2.1944 -2.8152 H 0 0 -3.5730 -2.1939 -4.7938 H 0 0 -4.9650 -1.3908 -6.2943 H 0 0 -4.2845 2.2510 -6.8222 H 0 0 3.0155 1.5083 -1.0781 H 0 0 0.4409 2.3738 2.0755 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 93 > 3.52378 > -11.60251 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3109 -4.4139 1.9808 N 0 0 1.6863 -3.6816 1.0293 C 0 0 2.9350 -3.7620 3.0037 C 0 0 1.5811 -2.3432 0.9318 N 0 0 2.8815 -2.3590 2.9957 C 0 0 2.2041 -1.7382 1.9547 C 0 0 3.3958 -1.4264 3.8636 N 0 0 3.0387 -0.2632 3.3644 C 0 0 2.3165 -0.3971 2.2056 N 0 0 3.5881 -4.4657 3.9984 N 0 0 -4.3809 -0.0284 -1.3899 P 0 0 -3.8789 1.4780 -1.6614 O 0 0 -3.7152 2.3809 -2.9861 P 0 0 -2.5831 1.6370 -3.8649 O 0 0 -1.0103 1.4080 -3.5813 P 0 0 0.5692 0.8194 -0.5349 C 0 0 2 0 0 0 1.8135 0.3980 0.0427 O 0 0 -0.4625 0.7090 0.5833 C 0 0 2 0 0 0 1.7849 0.7207 1.4433 C 0 0 1 0 0 0 0.3439 1.0862 1.8118 C 0 0 1 0 0 0 0.2827 0.0023 -1.7851 C 0 0 -0.9692 0.3822 -2.3338 O 0 0 -0.5379 0.5044 -4.8367 O 0 0 -0.2255 2.6746 -3.3974 O 0 0 -5.0689 2.1133 -3.8278 O 0 0 -3.4306 3.8308 -2.7207 O 0 0 -3.8322 -0.8977 -2.6358 O 0 0 -4.0118 -0.5772 -0.0423 O 0 0 -5.9755 0.0340 -1.6489 O 0 0 0.2546 2.4905 2.0416 O 0 0 -0.9177 -0.6318 0.7097 O 0 0 1.2071 -4.2510 0.2402 H 0 0 3.2700 0.7020 3.7942 H 0 0 3.6057 -5.4760 3.9677 H 0 0 4.0522 -3.9806 4.7545 H 0 0 0.6819 1.8759 -0.8098 H 0 0 -1.3265 1.3554 0.3988 H 0 0 2.4710 1.5629 1.5951 H 0 0 -0.0016 0.5873 2.7231 H 0 0 0.2539 -1.0696 -1.5625 H 0 0 1.0838 0.1361 -2.5215 H 0 0 -1.0187 -0.3291 -5.0268 H 0 0 -5.2762 1.1984 -4.1134 H 0 0 -2.8965 -1.1921 -2.6317 H 0 0 -6.3115 0.3669 -2.5073 H 0 0 0.5639 2.9528 1.2443 H 0 0 -1.5441 -0.6583 1.4531 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 94 > 3.54047 > -11.58582 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2446 -3.8805 0.1018 N 0 0 2.1038 -2.9429 -0.3617 C 0 0 0.2976 -3.5080 1.0099 C 0 0 2.1639 -1.6318 -0.0585 N 0 0 0.2817 -2.1605 1.4013 C 0 0 1.2144 -1.3062 0.8330 C 0 0 -0.5113 -1.4821 2.2920 N 0 0 -0.0717 -0.2418 2.2676 C 0 0 0.9575 -0.0733 1.3804 N 0 0 -0.5978 -4.4297 1.5190 N 0 0 -3.4127 -2.1182 -0.7645 P 0 0 -2.0673 -2.1119 -1.6498 O 0 0 -1.4747 -1.0673 -2.7244 P 0 0 -1.0395 0.2378 -1.8849 O 0 0 -1.8222 1.5997 -1.5156 P 0 0 1.7096 2.6981 -0.6407 C 0 0 2 0 0 0 1.8352 1.3033 -0.3003 O 0 0 1.6852 3.4580 0.6795 C 0 0 2 0 0 0 1.7151 1.1398 1.1256 C 0 0 1 0 0 0 1.1179 2.4421 1.6473 C 0 0 1 0 0 0 0.4993 2.8607 -1.5593 C 0 0 -0.7054 2.5681 -0.8624 O 0 0 -2.1377 2.2691 -2.9545 O 0 0 -3.0400 1.4091 -0.6593 O 0 0 -0.0553 -1.7281 -3.1293 O 0 0 -2.3727 -0.7924 -3.8955 O 0 0 -3.0490 -1.2929 0.5734 O 0 0 -4.6453 -1.6445 -1.4779 O 0 0 -3.5059 -3.6437 -0.2356 O 0 0 1.5178 2.7127 2.9801 O 0 0 0.9097 4.6386 0.6249 O 0 0 2.8386 -3.2953 -1.0775 H 0 0 -0.4662 0.5607 2.8752 H 0 0 -0.5520 -5.3924 1.2144 H 0 0 -1.2943 -4.1519 2.1972 H 0 0 2.6038 2.9769 -1.2102 H 0 0 2.7051 3.7390 0.9700 H 0 0 2.7173 0.9641 1.5365 H 0 0 0.0234 2.4581 1.6196 H 0 0 0.6027 2.1910 -2.4197 H 0 0 0.4314 3.8873 -1.9324 H 0 0 -1.4043 2.4164 -3.5884 H 0 0 0.5914 -1.9289 -2.4208 H 0 0 -3.0494 -0.3128 0.5449 H 0 0 -2.7421 -4.0242 0.2478 H 0 0 2.4895 2.7098 3.0141 H 0 0 0.8722 5.0053 1.5248 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 95 > 3.54087 > -11.58542 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0802 -2.0651 5.7956 N 0 0 4.5731 -2.2112 4.5429 C 0 0 2.8133 -1.5817 5.9492 C 0 0 3.9762 -1.9408 3.3661 N 0 0 2.1029 -1.2673 4.7805 C 0 0 2.7344 -1.4712 3.5627 C 0 0 0.8370 -0.7685 4.5892 N 0 0 0.7009 -0.6703 3.2836 C 0 0 1.8207 -1.0885 2.6163 N 0 0 2.2673 -1.4138 7.2075 N 0 0 -3.7439 0.8774 -6.1760 P 0 0 -4.5700 0.9866 -4.7950 O 0 0 -4.6752 0.0012 -3.5219 P 0 0 -3.2647 0.1516 -2.7550 O 0 0 -2.5414 1.4062 -2.0426 P 0 0 0.6054 -0.3682 -0.5078 C 0 0 2 0 0 0 0.7737 -1.3502 0.5257 O 0 0 1.4363 0.8375 -0.0797 C 0 0 2 0 0 0 2.0341 -1.1160 1.1784 C 0 0 1 0 0 0 2.6111 0.1896 0.6272 C 0 0 1 0 0 0 -0.8771 -0.1085 -0.7212 C 0 0 -1.0452 0.8903 -1.7148 O 0 0 -2.3109 2.4544 -3.2519 O 0 0 -3.2855 1.9770 -0.8702 O 0 0 -5.7253 0.7530 -2.5491 O 0 0 -5.0518 -1.4125 -3.8580 O 0 0 -4.2331 -0.5068 -6.8501 O 0 0 -3.8604 2.0754 -7.0729 O 0 0 -2.2305 0.5489 -5.7122 O 0 0 3.6447 -0.1046 -0.3095 O 0 0 0.7098 1.6399 0.8429 O 0 0 5.5842 -2.5987 4.4807 H 0 0 -0.1817 -0.3053 2.7762 H 0 0 2.8128 -1.6528 8.0245 H 0 0 1.3282 -1.0563 7.3198 H 0 0 1.0347 -0.7881 -1.4268 H 0 0 1.7174 1.4573 -0.9370 H 0 0 2.6770 -1.9775 0.9626 H 0 0 3.0491 0.8236 1.4050 H 0 0 -1.3626 0.2047 0.2099 H 0 0 -1.3754 -1.0292 -1.0447 H 0 0 -1.8328 2.1544 -4.0541 H 0 0 -5.5495 1.6821 -2.2883 H 0 0 -5.0820 -0.5218 -7.3413 H 0 0 -2.0673 -0.2333 -5.1429 H 0 0 3.2851 -0.6991 -0.9892 H 0 0 1.2917 2.3702 1.1142 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 96 > 3.56238 > -11.56391 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6362 -2.5697 5.6013 N 0 0 3.5410 -2.4563 4.6002 C 0 0 1.3641 -2.1244 5.3885 C 0 0 3.3708 -1.9476 3.3645 N 0 0 1.0819 -1.5740 4.1290 C 0 0 2.1081 -1.5245 3.1975 C 0 0 -0.0712 -1.0427 3.6048 N 0 0 0.2460 -0.6764 2.3809 C 0 0 1.5537 -0.9505 2.0836 N 0 0 0.4050 -2.2164 6.3794 N 0 0 -3.0868 0.4370 -5.5640 P 0 0 -4.0065 0.2649 -4.2497 O 0 0 -3.9328 -0.8009 -3.0403 P 0 0 -2.6967 -0.3120 -2.1264 O 0 0 -2.4329 1.0466 -1.2951 P 0 0 1.4660 0.4497 -1.0482 C 0 0 2 0 0 0 1.3128 -0.7359 -0.2480 O 0 0 2.0319 1.5126 -0.1097 C 0 0 2 0 0 0 2.2542 -0.6805 0.8384 C 0 0 1 0 0 0 2.9236 0.6949 0.8061 C 0 0 1 0 0 0 0.1509 0.7592 -1.7535 C 0 0 -0.8934 0.9625 -0.8117 O 0 0 -2.4451 2.2082 -2.4200 O 0 0 -3.4087 1.2766 -0.1765 O 0 0 -5.2348 -0.4505 -2.1483 O 0 0 -3.8532 -2.2340 -3.4799 O 0 0 -1.5999 0.7315 -5.0057 O 0 0 -3.1678 -0.6967 -6.5445 O 0 0 -3.5482 1.8649 -6.1660 O 0 0 4.2284 0.5768 0.2438 O 0 0 1.0110 2.1308 0.6597 O 0 0 4.5358 -2.8252 4.8254 H 0 0 -0.4311 -0.2121 1.6779 H 0 0 0.6477 -2.6182 7.2745 H 0 0 -0.5367 -1.8859 6.2176 H 0 0 2.2170 0.2112 -1.8123 H 0 0 2.5633 2.2894 -0.6686 H 0 0 2.9719 -1.4954 0.6886 H 0 0 3.0396 1.1350 1.8018 H 0 0 -0.1228 -0.0847 -2.3946 H 0 0 0.2554 1.6563 -2.3712 H 0 0 -1.8638 2.1218 -3.2049 H 0 0 -5.3555 0.4677 -1.8251 H 0 0 -1.0522 -0.0223 -4.6996 H 0 0 -3.5148 2.6556 -5.5866 H 0 0 4.1532 0.1466 -0.6245 H 0 0 1.4401 2.7610 1.2632 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 97 > 3.56766 > -11.55863 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4627 -3.8216 4.5819 N 0 0 2.9110 -3.8677 3.3050 C 0 0 1.6786 -2.7720 4.9636 C 0 0 2.6909 -2.9949 2.3030 N 0 0 1.3867 -1.8045 3.9898 C 0 0 1.9128 -1.9833 2.7189 C 0 0 0.6427 -0.6509 4.0460 N 0 0 0.7116 -0.1392 2.8353 C 0 0 1.4654 -0.9113 1.9925 N 0 0 1.1985 -2.6782 6.2563 N 0 0 -4.3083 -1.5948 -3.5268 P 0 0 -4.2540 -0.1900 -4.3215 O 0 0 -3.3084 1.1114 -4.1942 P 0 0 -3.4309 1.5566 -2.6496 O 0 0 -2.4938 2.4532 -1.6914 P 0 0 1.0665 1.1106 -0.7696 C 0 0 2 0 0 0 0.6119 -0.0239 -0.0080 O 0 0 2.3552 1.5620 -0.0940 C 0 0 2 0 0 0 1.7542 -0.6591 0.5910 C 0 0 1 0 0 0 2.9628 0.2522 0.3708 C 0 0 1 0 0 0 -0.0425 2.1501 -0.8156 C 0 0 -1.1051 1.6311 -1.6084 O 0 0 -2.1350 3.7414 -2.6003 O 0 0 -3.1145 2.7816 -0.3639 O 0 0 -1.8102 0.5150 -4.3124 O 0 0 -3.6148 2.2014 -5.1799 O 0 0 -4.3298 -1.1687 -1.9684 O 0 0 -5.4170 -2.5134 -3.9483 O 0 0 -2.8247 -2.2071 -3.7236 O 0 0 3.7886 -0.2940 -0.6548 O 0 0 2.0660 2.3789 1.0337 O 0 0 3.5293 -4.7238 3.0572 H 0 0 0.2360 0.7795 2.5202 H 0 0 1.4311 -3.3945 6.9302 H 0 0 0.6214 -1.8962 6.5360 H 0 0 1.2740 0.7362 -1.7801 H 0 0 2.9889 2.1295 -0.7827 H 0 0 1.8760 -1.6331 0.1031 H 0 0 3.5845 0.3578 1.2658 H 0 0 0.3121 3.0792 -1.2721 H 0 0 -0.4320 2.3572 0.1864 H 0 0 -1.7382 3.6010 -3.4865 H 0 0 -1.5329 -0.1948 -3.6951 H 0 0 -5.1729 -0.8607 -1.5723 H 0 0 -2.6471 -3.1231 -3.4217 H 0 0 3.2450 -0.4255 -1.4498 H 0 0 2.9130 2.6055 1.4541 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 98 > 3.58936 > -11.53693 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8848 -3.8056 2.8078 N 0 0 0.2246 -2.7634 3.3653 C 0 0 1.6834 -3.5721 1.7266 C 0 0 0.2335 -1.4680 2.9978 N 0 0 1.7622 -2.2497 1.2632 C 0 0 1.0263 -1.2824 1.9311 C 0 0 2.4618 -1.6896 0.2228 N 0 0 2.1576 -0.4095 0.2551 C 0 0 1.2771 -0.1128 1.2611 N 0 0 2.3787 -4.6032 1.1234 N 0 0 -3.5558 -0.9228 -0.2629 P 0 0 -2.6663 -0.3583 -1.4845 O 0 0 -1.7967 -1.1052 -2.6199 P 0 0 -1.1684 0.0824 -3.5063 O 0 0 -0.0634 1.2283 -3.2603 P 0 0 0.3460 3.0670 0.2133 C 0 0 2 0 0 0 1.3454 2.1975 0.7809 O 0 0 -0.9536 2.7415 0.9353 C 0 0 2 0 0 0 0.7098 1.1878 1.5844 C 0 0 1 0 0 0 -0.7827 1.2839 1.3015 C 0 0 1 0 0 0 0.3560 2.9107 -1.3088 C 0 0 -0.2501 1.6908 -1.7217 O 0 0 1.3326 0.4118 -3.2481 O 0 0 -0.1104 2.3382 -4.2716 O 0 0 -0.5384 -1.7059 -1.8042 O 0 0 -2.5638 -2.1250 -3.4109 O 0 0 -2.5833 -1.9289 0.5446 O 0 0 -4.1960 0.1356 0.5876 O 0 0 -4.6125 -1.9181 -0.9751 O 0 0 -1.5668 0.9430 2.4322 O 0 0 -2.1014 2.9651 0.1412 O 0 0 -0.3944 -3.0063 4.2222 H 0 0 2.5407 0.3338 -0.4305 H 0 0 2.2952 -5.5426 1.4873 H 0 0 2.9697 -4.4278 0.3221 H 0 0 0.6536 4.0938 0.4425 H 0 0 -1.0448 3.3565 1.8390 H 0 0 0.9549 1.3860 2.6347 H 0 0 -1.0903 0.6306 0.4808 H 0 0 1.3864 2.9313 -1.6803 H 0 0 -0.2013 3.7327 -1.7699 H 0 0 1.4320 -0.3563 -2.6472 H 0 0 -0.0270 -1.1061 -1.2225 H 0 0 -1.9429 -1.5575 1.1877 H 0 0 -4.2725 -2.6448 -1.5394 H 0 0 -1.2907 1.5053 3.1758 H 0 0 -2.8684 2.6273 0.6345 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 99 > 3.6227 > -11.50359 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2989 -3.6407 3.2654 N 0 0 3.0595 -2.5206 3.2717 C 0 0 1.0848 -3.6042 2.6442 C 0 0 2.7895 -1.3161 2.7326 N 0 0 0.7073 -2.3911 2.0479 C 0 0 1.5890 -1.3230 2.1323 C 0 0 -0.4246 -2.0297 1.3591 N 0 0 -0.2371 -0.7693 1.0326 C 0 0 0.9693 -0.2937 1.4739 N 0 0 0.2717 -4.7214 2.6116 N 0 0 -3.3277 -2.1519 -2.4576 P 0 0 -1.8662 -1.5000 -2.2611 O 0 0 -0.9561 -0.6108 -3.2522 P 0 0 -1.5738 0.8771 -3.1783 O 0 0 -2.1523 1.7822 -1.9745 P 0 0 1.3612 2.6609 -0.4086 C 0 0 2 0 0 0 1.6613 1.2759 -0.1262 O 0 0 1.0394 3.3201 0.9330 C 0 0 2 0 0 0 1.4989 1.0425 1.2827 C 0 0 1 0 0 0 0.6086 2.1590 1.8040 C 0 0 1 0 0 0 0.2732 2.7171 -1.4801 C 0 0 -0.9086 2.0982 -0.9958 O 0 0 -2.4740 3.1963 -2.6915 O 0 0 -3.3361 1.1842 -1.2696 O 0 0 0.4500 -0.4942 -2.4657 O 0 0 -0.8291 -1.1604 -4.6437 O 0 0 -3.6500 -2.8686 -1.0462 O 0 0 -4.3913 -1.2062 -2.9336 O 0 0 -3.0591 -3.3975 -3.4532 O 0 0 0.8364 2.4190 3.1785 O 0 0 0.0374 4.3136 0.8398 O 0 0 4.0143 -2.6065 3.7792 H 0 0 -0.9384 -0.1607 0.4800 H 0 0 0.5789 -5.5766 3.0545 H 0 0 -0.6279 -4.6915 2.1512 H 0 0 2.2698 3.1112 -0.8253 H 0 0 1.9411 3.7945 1.3396 H 0 0 2.4935 1.0812 1.7429 H 0 0 -0.4602 1.9560 1.6801 H 0 0 0.6071 2.1886 -2.3777 H 0 0 0.0521 3.7542 -1.7499 H 0 0 -1.7698 3.6431 -3.2073 H 0 0 0.4579 -0.1395 -1.5525 H 0 0 -3.9587 -2.3184 -0.2951 H 0 0 -2.3866 -4.0663 -3.2036 H 0 0 1.7809 2.6146 3.3005 H 0 0 -0.1587 4.6162 1.7430 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 100 > 3.6434 > -11.48289 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3162 -4.2015 4.1716 N 0 0 1.8444 -4.3969 2.9176 C 0 0 2.3259 -2.9347 4.6787 C 0 0 1.3582 -3.4886 2.0503 N 0 0 1.8386 -1.9113 3.8521 C 0 0 1.3839 -2.2597 2.5891 C 0 0 1.7156 -0.5575 4.0528 N 0 0 1.1973 -0.0915 2.9364 C 0 0 0.9730 -1.0838 2.0204 N 0 0 2.7986 -2.6852 5.9529 N 0 0 -1.9677 -1.0740 -3.7543 P 0 0 -3.2133 -0.0545 -3.6392 O 0 0 -3.4856 1.1637 -2.6155 P 0 0 -2.3002 2.2160 -2.9151 O 0 0 -1.8658 3.5913 -2.1930 P 0 0 -0.2952 0.9776 -0.4219 C 0 0 2 0 0 0 -0.5475 0.1257 0.7032 O 0 0 1.1953 0.8482 -0.7168 C 0 0 2 0 0 0 0.4174 -0.9401 0.6862 C 0 0 1 0 0 0 1.4677 -0.6051 -0.3760 C 0 0 1 0 0 0 -0.8001 2.3799 -0.1214 C 0 0 -0.6067 3.2131 -1.2524 O 0 0 -1.1739 4.4262 -3.3938 O 0 0 -2.9816 4.3239 -1.5056 O 0 0 -4.7935 1.8852 -3.2334 O 0 0 -3.6304 0.7488 -1.1807 O 0 0 -2.4304 -2.1683 -4.8485 O 0 0 -0.6453 -0.4263 -4.0456 O 0 0 -2.0102 -1.8977 -2.3635 O 0 0 1.2629 -1.4255 -1.5233 O 0 0 1.9492 1.6872 0.1489 O 0 0 1.8612 -5.4229 2.5663 H 0 0 0.9666 0.9473 2.7434 H 0 0 3.1413 -3.4510 6.5167 H 0 0 2.8071 -1.7463 6.3277 H 0 0 -0.8527 0.5632 -1.2683 H 0 0 1.4254 1.1155 -1.7530 H 0 0 -0.1241 -1.8650 0.4562 H 0 0 2.4917 -0.7820 -0.0314 H 0 0 -0.2715 2.8197 0.7310 H 0 0 -1.8574 2.3564 0.1646 H 0 0 -0.4388 4.0134 -3.8950 H 0 0 -4.7768 2.1729 -4.1709 H 0 0 -2.3636 -1.9437 -5.8009 H 0 0 -2.8391 -2.3571 -2.1110 H 0 0 0.3477 -1.3062 -1.8282 H 0 0 2.8901 1.5343 -0.0435 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 101 > 3.65015 > -11.47614 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2110 -1.7894 3.4649 N 0 0 -1.2642 -0.6873 2.6815 C 0 0 -0.1185 -2.6014 3.3779 C 0 0 -0.3618 -0.2493 1.7839 N 0 0 0.8854 -2.2294 2.4700 C 0 0 0.6965 -1.0713 1.7285 C 0 0 2.0862 -2.8167 2.1533 N 0 0 2.6186 -2.0333 1.2408 C 0 0 1.8145 -0.9622 0.9463 N 0 0 -0.0165 -3.7380 4.1580 N 0 0 -0.6882 -1.2330 -3.7742 P 0 0 -1.1961 -1.1293 -2.2473 O 0 0 -2.6687 -1.0486 -1.5951 P 0 0 -3.0803 0.5107 -1.6802 O 0 0 -2.9554 1.7004 -0.5933 P 0 0 0.9451 1.8027 -0.9937 C 0 0 2 0 0 0 0.9736 0.3811 -0.7879 O 0 0 1.5952 2.4033 0.2499 C 0 0 2 0 0 0 2.1452 0.0701 -0.0197 C 0 0 1 0 0 0 2.6544 1.3724 0.6044 C 0 0 1 0 0 0 -0.4755 2.2370 -1.3300 C 0 0 -1.3774 1.8734 -0.2957 O 0 0 -3.3662 3.0237 -1.4279 O 0 0 -3.7856 1.4802 0.6391 O 0 0 -3.6211 -1.7462 -2.7005 O 0 0 -2.7807 -1.6486 -0.2239 O 0 0 0.8607 -0.7766 -3.7281 O 0 0 -0.9191 -2.5656 -4.4257 O 0 0 -1.4178 -0.0025 -4.5268 O 0 0 3.8993 1.7275 0.0066 O 0 0 0.6709 2.5174 1.3211 O 0 0 -2.1546 -0.0778 2.7909 H 0 0 3.5758 -2.1892 0.7618 H 0 0 -0.7612 -3.9720 4.8004 H 0 0 0.7955 -4.3368 4.0931 H 0 0 1.5833 2.0054 -1.8637 H 0 0 1.9997 3.3986 0.0399 H 0 0 2.8791 -0.3616 -0.7113 H 0 0 2.8280 1.2870 1.6822 H 0 0 -0.7929 1.7516 -2.2557 H 0 0 -0.5206 3.3214 -1.4701 H 0 0 -2.9027 3.2248 -2.2684 H 0 0 -3.6194 -1.3970 -3.6171 H 0 0 1.5375 -1.4252 -3.4394 H 0 0 -1.2882 0.9103 -4.1948 H 0 0 3.7650 1.8146 -0.9524 H 0 0 1.1553 2.8606 2.0912 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 102 > 3.68573 > -11.44056 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3141 -1.9649 5.4592 N 0 0 3.1482 -0.6479 5.1915 C 0 0 3.0318 -2.8733 4.4809 C 0 0 2.7261 -0.0668 4.0519 N 0 0 2.5844 -2.3692 3.2502 C 0 0 2.4620 -0.9942 3.1184 C 0 0 2.2195 -2.9995 2.0855 N 0 0 1.8767 -2.0299 1.2640 C 0 0 2.0076 -0.7954 1.8409 N 0 0 3.1821 -4.2285 4.7065 N 0 0 -4.4237 -0.1027 -1.4991 P 0 0 -3.8270 -0.4865 -2.9471 O 0 0 -3.7560 0.3549 -4.3227 P 0 0 -2.7317 1.5620 -4.0182 O 0 0 -1.1811 1.6251 -3.5777 P 0 0 0.5619 0.8496 -0.7614 C 0 0 2 0 0 0 1.7958 0.3914 -0.1841 O 0 0 -0.4937 0.7233 0.3322 C 0 0 2 0 0 0 1.7072 0.4989 1.2481 C 0 0 1 0 0 0 0.3050 1.0047 1.5891 C 0 0 1 0 0 0 0.2927 0.0779 -2.0449 C 0 0 -0.9910 0.3826 -2.5637 O 0 0 -0.3876 1.1746 -4.9130 O 0 0 -0.7589 2.9614 -3.0384 O 0 0 -2.9406 -0.6298 -5.3117 O 0 0 -5.0940 0.7877 -4.8483 O 0 0 -4.1618 -1.4100 -0.5873 O 0 0 -3.9028 1.1784 -0.9166 O 0 0 -6.0241 -0.1229 -1.7269 O 0 0 0.3513 2.4077 1.8369 O 0 0 -1.0086 -0.6011 0.3806 O 0 0 3.3878 0.0282 6.0052 H 0 0 1.5273 -2.1705 0.2504 H 0 0 3.5060 -4.5519 5.6077 H 0 0 2.9718 -4.8994 3.9801 H 0 0 0.7004 1.9114 -0.9982 H 0 0 -1.3233 1.4177 0.1697 H 0 0 2.4926 1.1907 1.5739 H 0 0 -0.1147 0.5308 2.4822 H 0 0 0.3410 -1.0021 -1.8673 H 0 0 1.0674 0.2934 -2.7897 H 0 0 -0.6164 0.3272 -5.3483 H 0 0 -2.1058 -1.0350 -4.9954 H 0 0 -3.2641 -1.5610 -0.2223 H 0 0 -6.4396 -0.9307 -2.0967 H 0 0 0.7703 2.8428 1.0755 H 0 0 -1.6214 -0.6471 1.1343 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 103 > 3.69903 > -11.42726 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8937 -2.5517 5.1570 N 0 0 3.2855 -1.3617 5.3757 C 0 0 3.9027 -3.0598 3.8906 C 0 0 2.6577 -0.5614 4.4925 N 0 0 3.2732 -2.3003 2.8923 C 0 0 2.6924 -1.0964 3.2622 C 0 0 3.1054 -2.5230 1.5470 N 0 0 2.4351 -1.4788 1.1075 C 0 0 2.1645 -0.5829 2.1067 N 0 0 4.5087 -4.2717 3.6172 N 0 0 -4.7809 -1.2254 -4.0793 P 0 0 -4.4314 -0.2140 -2.8751 O 0 0 -4.1374 1.3687 -2.7980 P 0 0 -2.7914 1.5876 -3.6617 O 0 0 -1.2673 1.1154 -3.4172 P 0 0 0.3281 1.5110 0.1222 C 0 0 2 0 0 0 1.6187 1.1975 0.6670 O 0 0 -0.6700 0.6254 0.8630 C 0 0 2 0 0 0 1.4433 0.6751 1.9960 C 0 0 1 0 0 0 -0.0593 0.5354 2.2478 C 0 0 1 0 0 0 0.3636 1.3446 -1.3884 C 0 0 -0.9207 1.6220 -1.9226 O 0 0 -1.3847 -0.4909 -3.2655 O 0 0 -0.3058 1.5681 -4.4779 O 0 0 -5.2823 2.0357 -3.7238 O 0 0 -4.0712 1.9223 -1.4040 O 0 0 -3.9366 -0.6925 -5.3491 O 0 0 -4.5647 -2.6761 -3.7586 O 0 0 -6.3088 -0.8653 -4.4661 O 0 0 -0.5102 1.6220 3.0529 O 0 0 -0.7171 -0.6706 0.2789 O 0 0 3.3076 -1.0069 6.4005 H 0 0 2.1242 -1.3264 0.0830 H 0 0 4.9516 -4.7894 4.3639 H 0 0 4.5106 -4.6462 2.6780 H 0 0 0.1203 2.5610 0.3655 H 0 0 -1.6772 1.0535 0.8458 H 0 0 1.9175 1.3804 2.6883 H 0 0 -0.3186 -0.3883 2.7751 H 0 0 0.6852 0.3347 -1.6672 H 0 0 1.0890 2.0384 -1.8274 H 0 0 -1.9991 -0.8594 -2.5955 H 0 0 -5.3354 1.7803 -4.6691 H 0 0 -2.9847 -0.9199 -5.4144 H 0 0 -6.5409 0.0572 -4.7024 H 0 0 -0.2513 2.4539 2.6219 H 0 0 -1.3248 -1.2093 0.8138 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 104 > 3.71584 > -11.41045 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7590 -3.3325 4.7001 N 0 0 4.1602 -3.1588 3.4184 C 0 0 2.6879 -2.6190 5.1540 C 0 0 3.6394 -2.3508 2.4748 N 0 0 2.0695 -1.7463 4.2451 C 0 0 2.5889 -1.6721 2.9612 C 0 0 0.9946 -0.9012 4.3796 N 0 0 0.8633 -0.3233 3.2041 C 0 0 1.8037 -0.7580 2.3093 N 0 0 2.2443 -2.7575 6.4557 N 0 0 -5.6586 -1.2953 -3.7745 P 0 0 -4.4037 -0.7181 -4.6071 O 0 0 -3.6555 0.7111 -4.5781 P 0 0 -2.9176 0.7649 -3.1439 O 0 0 -1.9860 1.8984 -2.4699 P 0 0 0.7805 1.2704 -0.2796 C 0 0 2 0 0 0 0.6860 -0.0050 0.3818 O 0 0 1.8960 2.0173 0.4409 C 0 0 2 0 0 0 1.9752 -0.3296 0.9312 C 0 0 1 0 0 0 2.8670 0.9054 0.7882 C 0 0 1 0 0 0 -0.5795 1.9513 -0.2504 C 0 0 -1.4769 1.2288 -1.0898 O 0 0 -0.6681 1.9103 -3.4074 O 0 0 -2.6538 3.2348 -2.3184 O 0 0 -2.4387 0.5137 -5.6242 O 0 0 -4.5408 1.8866 -4.8728 O 0 0 -6.8319 -0.2014 -3.9674 O 0 0 -6.0582 -2.6979 -4.1311 O 0 0 -5.2256 -1.1083 -2.2279 O 0 0 3.7887 0.7071 -0.2812 O 0 0 1.4046 2.6098 1.6370 O 0 0 5.0168 -3.7500 3.1126 H 0 0 0.1111 0.4117 2.9528 H 0 0 2.7208 -3.3930 7.0812 H 0 0 1.4539 -2.2240 6.7914 H 0 0 1.0727 1.0560 -1.3147 H 0 0 2.3230 2.8040 -0.1888 H 0 0 2.3616 -1.1879 0.3692 H 0 0 3.4548 1.1125 1.6885 H 0 0 -0.5040 2.9903 -0.5873 H 0 0 -1.0104 1.9382 0.7555 H 0 0 -0.1918 1.0674 -3.5645 H 0 0 -1.8238 -0.2398 -5.4976 H 0 0 -7.3575 -0.2084 -4.7956 H 0 0 -4.9727 -0.2152 -1.9110 H 0 0 3.2874 0.4851 -1.0839 H 0 0 2.1579 3.0324 2.0836 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 105 > 3.72422 > -11.40207 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5434 -0.7890 5.7068 N 0 0 3.7648 -1.8500 5.3876 C 0 0 4.2768 0.4173 5.1275 C 0 0 2.7149 -1.9013 4.5452 N 0 0 3.1987 0.4716 4.2308 C 0 0 2.4868 -0.6961 4.0006 C 0 0 2.6792 1.5064 3.4915 N 0 0 1.6748 0.9798 2.8232 C 0 0 1.5137 -0.3512 3.0998 N 0 0 5.0443 1.5292 5.4191 N 0 0 -3.9907 -1.3138 -6.0781 P 0 0 -3.0151 -0.0302 -6.0277 O 0 0 -2.9899 1.2406 -5.0332 P 0 0 -2.6196 0.6226 -3.5898 O 0 0 -2.3595 1.3296 -2.1626 P 0 0 -0.9804 -0.8087 0.8126 C 0 0 2 0 0 0 -0.6462 -0.5016 2.1748 O 0 0 0.3111 -1.2919 0.1585 C 0 0 2 0 0 0 0.5201 -1.2576 2.5461 C 0 0 1 0 0 0 1.0085 -2.0018 1.3020 C 0 0 1 0 0 0 -1.6344 0.4031 0.1684 C 0 0 -1.9384 0.1124 -1.1865 O 0 0 -0.9771 2.1382 -2.3901 O 0 0 -3.5009 2.1719 -1.6708 O 0 0 -1.6467 2.0279 -5.4684 O 0 0 -4.2359 2.0771 -5.0569 O 0 0 -3.5633 -2.1041 -7.4205 O 0 0 -3.9943 -2.1564 -4.8360 O 0 0 -5.4324 -0.6886 -6.4579 O 0 0 0.5867 -3.3621 1.3637 O 0 0 1.0994 -0.1869 -0.2665 O 0 0 4.0227 -2.7830 5.8771 H 0 0 1.0398 1.5163 2.1314 H 0 0 5.8135 1.4492 6.0701 H 0 0 4.8441 2.4214 4.9878 H 0 0 -1.6991 -1.6380 0.8352 H 0 0 0.1087 -1.9309 -0.7069 H 0 0 0.2237 -1.9405 3.3508 H 0 0 2.0991 -2.0043 1.2074 H 0 0 -0.9854 1.2837 0.2321 H 0 0 -2.5607 0.6551 0.6966 H 0 0 -0.1936 1.6506 -2.7221 H 0 0 -0.7951 1.5414 -5.4781 H 0 0 -2.7695 -2.6799 -7.4002 H 0 0 -5.5108 -0.1347 -7.2634 H 0 0 -0.3752 -3.3813 1.5025 H 0 0 1.9293 -0.5426 -0.6274 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 106 > 3.72566 > -11.40063 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4884 -2.2383 4.3568 N 0 0 -0.7862 -1.1235 3.6493 C 0 0 0.5486 -3.0205 3.9400 C 0 0 -0.1870 -0.6434 2.5435 N 0 0 1.2403 -2.6065 2.7904 C 0 0 0.8256 -1.4382 2.1649 C 0 0 2.3076 -3.1596 2.1252 N 0 0 2.5397 -2.3466 1.1178 C 0 0 1.6688 -1.2868 1.0973 N 0 0 0.8934 -4.1676 4.6309 N 0 0 -1.5732 -1.8848 -2.5095 P 0 0 -2.3711 -0.4861 -2.5672 O 0 0 -2.6816 0.5301 -3.7822 P 0 0 -3.2025 1.8795 -3.0642 O 0 0 -2.5776 2.8170 -1.9068 P 0 0 0.3957 1.6713 -0.2267 C 0 0 2 0 0 0 0.3642 0.2343 -0.1425 O 0 0 1.5225 2.1001 0.7032 C 0 0 2 0 0 0 1.7020 -0.2248 0.1061 C 0 0 1 0 0 0 2.5386 0.9861 0.5283 C 0 0 1 0 0 0 -0.9812 2.2228 0.1114 C 0 0 -1.8884 1.7742 -0.8870 O 0 0 -1.3392 3.5585 -2.6351 O 0 0 -3.5658 3.7535 -1.2736 O 0 0 -1.2101 0.9058 -4.3352 O 0 0 -3.6086 -0.0242 -4.8247 O 0 0 -2.4837 -2.9201 -3.3508 O 0 0 -0.1390 -1.8152 -2.9466 O 0 0 -1.7716 -2.3699 -0.9797 O 0 0 3.4518 1.3179 -0.5151 O 0 0 1.0724 2.1248 2.0517 O 0 0 -1.6191 -0.5393 4.0255 H 0 0 3.3193 -2.4696 0.3782 H 0 0 0.3724 -4.4307 5.4563 H 0 0 1.6630 -4.7448 4.3199 H 0 0 0.6487 1.9084 -1.2678 H 0 0 1.8996 3.0942 0.4435 H 0 0 2.0699 -0.6717 -0.8257 H 0 0 3.1315 0.8001 1.4297 H 0 0 -0.9718 3.3167 0.1547 H 0 0 -1.3457 1.8338 1.0668 H 0 0 -0.6464 3.0272 -3.0788 H 0 0 -0.5073 1.1450 -3.6954 H 0 0 -2.4435 -2.8990 -4.3306 H 0 0 -2.6813 -2.4457 -0.6210 H 0 0 2.9434 1.4821 -1.3273 H 0 0 1.8342 2.3579 2.6094 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 107 > 3.77598 > -11.35031 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5132 -3.5200 5.2565 N 0 0 1.2215 -3.5109 4.8502 C 0 0 3.3802 -2.6226 4.7045 C 0 0 0.6305 -2.7131 3.9398 N 0 0 2.8626 -1.7423 3.7421 C 0 0 1.5166 -1.8467 3.4245 C 0 0 3.4551 -0.7432 3.0086 N 0 0 2.4917 -0.2516 2.2584 C 0 0 1.2968 -0.8839 2.4744 N 0 0 4.7086 -2.5942 5.0848 N 0 0 -3.1943 -0.2915 -5.1169 P 0 0 -3.6796 1.1067 -4.4713 O 0 0 -3.8819 1.5386 -2.9293 P 0 0 -2.3879 1.6909 -2.3428 O 0 0 -1.1843 2.7123 -2.6742 P 0 0 -0.3497 0.8146 0.0150 C 0 0 2 0 0 0 -0.0102 0.7594 1.4100 O 0 0 0.0513 -0.5343 -0.5734 C 0 0 2 0 0 0 0.0242 -0.6188 1.8221 C 0 0 1 0 0 0 -0.2098 -1.4819 0.5807 C 0 0 1 0 0 0 0.3025 2.0375 -0.6136 C 0 0 0.1331 2.0422 -2.0219 O 0 0 -0.9427 2.5127 -4.2609 O 0 0 -1.4412 4.1357 -2.2710 O 0 0 -4.4171 3.0607 -3.0276 O 0 0 -4.7683 0.6206 -2.1387 O 0 0 -1.6962 -0.5105 -4.5532 O 0 0 -4.1252 -1.4424 -4.8683 O 0 0 -2.9654 0.0692 -6.6753 O 0 0 -1.5652 -1.9227 0.5546 O 0 0 1.4366 -0.5460 -0.8943 O 0 0 0.5782 -4.2456 5.3222 H 0 0 2.6087 0.5549 1.5477 H 0 0 5.0431 -3.2461 5.7811 H 0 0 5.3490 -1.9282 4.6742 H 0 0 -1.4402 0.9159 -0.0375 H 0 0 -0.5205 -0.7639 -1.4782 H 0 0 -0.7591 -0.7533 2.5771 H 0 0 0.4226 -2.3751 0.5575 H 0 0 1.3769 2.0576 -0.3998 H 0 0 -0.1058 2.9561 -0.1768 H 0 0 -0.7684 1.6102 -4.6031 H 0 0 -3.8893 3.7176 -3.5295 H 0 0 -1.2454 -1.3647 -4.7240 H 0 0 -2.3686 0.8125 -6.9062 H 0 0 -2.1447 -1.1456 0.6260 H 0 0 1.6541 -1.4378 -1.2151 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 108 > 3.80568 > -11.32061 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7399 -3.8305 0.8909 N 0 0 1.4158 -2.7984 0.0778 C 0 0 2.3070 -3.5562 2.1004 C 0 0 1.5740 -1.4777 0.2888 N 0 0 2.5170 -2.2048 2.4172 C 0 0 2.1351 -1.2488 1.4854 C 0 0 3.0555 -1.6082 3.5312 N 0 0 3.0027 -0.3174 3.2849 C 0 0 2.4561 -0.0467 2.0560 N 0 0 2.6558 -4.5752 2.9671 N 0 0 -5.0765 -0.9729 -2.8691 P 0 0 -4.4000 0.1708 -1.9557 O 0 0 -3.3169 1.3210 -2.2837 P 0 0 -2.0101 0.5293 -2.7993 O 0 0 -0.9099 -0.3637 -2.0268 P 0 0 1.5589 2.2811 -0.4721 C 0 0 2 0 0 0 2.4497 1.2992 0.1075 O 0 0 0.7793 2.8999 0.6879 C 0 0 2 0 0 0 2.2579 1.2916 1.5311 C 0 0 1 0 0 0 0.8637 1.8427 1.7687 C 0 0 1 0 0 0 0.7407 1.6141 -1.5759 C 0 0 -0.1538 0.6558 -1.0264 O 0 0 -1.7885 -1.2767 -1.0213 O 0 0 -0.0052 -1.1493 -2.9322 O 0 0 -3.8900 2.0171 -3.6260 O 0 0 -3.0665 2.2757 -1.1535 O 0 0 -5.8983 -1.8960 -1.8286 O 0 0 -5.8929 -0.4635 -4.0211 O 0 0 -3.8399 -1.9188 -3.3041 O 0 0 0.7243 2.4032 3.0624 O 0 0 -0.5562 3.2219 0.3587 O 0 0 0.9687 -3.0748 -0.8709 H 0 0 3.3398 0.4631 3.9536 H 0 0 2.4906 -5.5366 2.7016 H 0 0 3.0779 -4.3694 3.8624 H 0 0 2.1904 3.0471 -0.9371 H 0 0 1.2715 3.8245 1.0143 H 0 0 3.0316 1.9312 1.9751 H 0 0 0.0810 1.0859 1.6449 H 0 0 1.4116 1.1033 -2.2748 H 0 0 0.1576 2.3585 -2.1272 H 0 0 -2.3952 -0.8358 -0.3892 H 0 0 -4.0798 1.4551 -4.4073 H 0 0 -6.7794 -1.5945 -1.5209 H 0 0 -3.2728 -2.3087 -2.6053 H 0 0 1.4090 3.0840 3.1765 H 0 0 -0.9999 3.5025 1.1771 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 109 > 3.85292 > -11.27337 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9020 -2.4374 4.7054 N 0 0 4.4211 -1.8788 3.5865 C 0 0 2.5653 -2.3043 4.9452 C 0 0 3.7904 -1.1772 2.6251 N 0 0 1.8143 -1.5879 4.0002 C 0 0 2.4807 -1.0716 2.8989 C 0 0 0.4775 -1.2748 3.9448 N 0 0 0.3337 -0.5798 2.8360 C 0 0 1.5176 -0.4292 2.1654 N 0 0 1.9907 -2.8550 6.0752 N 0 0 -2.8760 -1.3907 -5.8997 P 0 0 -4.0290 -0.5860 -5.1078 O 0 0 -3.9709 0.4034 -3.8342 P 0 0 -3.2075 -0.4424 -2.6918 O 0 0 -2.7197 -0.0581 -1.2019 P 0 0 0.2484 1.6989 -0.1947 C 0 0 2 0 0 0 0.5207 0.3333 0.1721 O 0 0 0.9809 2.5530 0.8338 C 0 0 2 0 0 0 1.7483 0.2866 0.9201 C 0 0 1 0 0 0 2.2166 1.7269 1.1295 C 0 0 1 0 0 0 -1.2576 1.9112 -0.2539 C 0 0 -1.7789 1.2416 -1.3990 O 0 0 -4.0575 0.5290 -0.5071 O 0 0 -2.0843 -1.1946 -0.4539 O 0 0 -2.8932 1.5275 -4.2682 O 0 0 -5.3047 0.9530 -3.4191 O 0 0 -2.0307 -0.2495 -6.6697 O 0 0 -2.0511 -2.3030 -5.0394 O 0 0 -3.6816 -2.1305 -7.0897 O 0 0 3.2483 2.0344 0.1954 O 0 0 0.2036 2.6855 2.0179 O 0 0 5.4881 -2.0156 3.4467 H 0 0 -0.5993 -0.1646 2.4804 H 0 0 2.5667 -3.3640 6.7316 H 0 0 1.0005 -2.7546 6.2522 H 0 0 0.6879 1.8396 -1.1900 H 0 0 1.1946 3.5526 0.4430 H 0 0 2.4638 -0.3056 0.3380 H 0 0 2.6226 1.9020 2.1308 H 0 0 -1.4933 2.9741 -0.3645 H 0 0 -1.7521 1.5337 0.6476 H 0 0 -4.5372 1.2620 -0.9483 H 0 0 -2.0013 1.2423 -4.5596 H 0 0 -1.2050 -0.5034 -7.1343 H 0 0 -4.2428 -1.5930 -7.6883 H 0 0 2.9248 1.8344 -0.6990 H 0 0 0.7304 3.1945 2.6575 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 110 > 3.85377 > -11.27252 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2639 -3.6156 4.3392 N 0 0 3.6350 -3.5121 3.0410 C 0 0 2.3315 -2.7460 4.8256 C 0 0 3.2032 -2.6412 2.1087 N 0 0 1.8176 -1.7939 3.9321 C 0 0 2.2884 -1.8076 2.6277 C 0 0 0.8898 -0.7945 4.0993 N 0 0 0.7961 -0.2132 2.9220 C 0 0 1.6193 -0.7937 1.9949 N 0 0 1.9202 -2.8115 6.1435 N 0 0 -5.7319 -0.7583 -3.8147 P 0 0 -4.1835 -1.0902 -4.1109 O 0 0 -2.7916 -0.5383 -3.5140 P 0 0 -3.0485 1.0295 -3.2285 O 0 0 -2.0971 2.1769 -2.6066 P 0 0 0.7361 1.3017 -0.5869 C 0 0 2 0 0 0 0.5141 0.0598 0.1068 O 0 0 1.9801 1.9071 0.0506 C 0 0 2 0 0 0 1.7765 -0.4203 0.5995 C 0 0 1 0 0 0 2.8134 0.6819 0.3758 C 0 0 1 0 0 0 -0.5230 2.1505 -0.4979 C 0 0 -1.5529 1.5053 -1.2407 O 0 0 -0.8098 2.1660 -3.5861 O 0 0 -2.7500 3.5175 -2.4379 O 0 0 -2.7190 -1.1954 -2.0386 O 0 0 -1.5962 -0.8302 -4.3741 O 0 0 -5.9242 0.7821 -4.2653 O 0 0 -6.7109 -1.7037 -4.4488 O 0 0 -5.8366 -0.6864 -2.2031 O 0 0 3.6376 0.3412 -0.7364 O 0 0 1.6440 2.5867 1.2539 O 0 0 4.3800 -4.2275 2.7093 H 0 0 0.1513 0.6234 2.6906 H 0 0 2.3149 -3.5117 6.7566 H 0 0 1.2297 -2.1651 6.5008 H 0 0 0.9357 1.0333 -1.6317 H 0 0 2.4706 2.6147 -0.6250 H 0 0 2.0160 -1.3337 0.0428 H 0 0 3.4742 0.8250 1.2368 H 0 0 -0.3482 3.1577 -0.8896 H 0 0 -0.8797 2.2294 0.5336 H 0 0 -0.8774 2.6050 -4.4606 H 0 0 -3.4633 -1.0608 -1.4152 H 0 0 -6.0531 0.9842 -5.2165 H 0 0 -5.2906 -0.0299 -1.7207 H 0 0 3.0655 0.1772 -1.5049 H 0 0 2.4730 2.9047 1.6509 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 111 > 3.85836 > -11.26793 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5268 -2.6260 4.1551 N 0 0 0.6768 -1.7941 3.5099 C 0 0 2.8603 -2.5389 3.8822 C 0 0 0.9591 -0.8476 2.5958 N 0 0 3.2600 -1.5800 2.9379 C 0 0 2.2775 -0.7927 2.3527 C 0 0 4.5012 -1.2480 2.4514 N 0 0 4.2805 -0.2814 1.5873 C 0 0 2.9479 0.0315 1.4893 N 0 0 3.7683 -3.3660 4.5162 N 0 0 -4.5126 -0.7073 -5.8326 P 0 0 -3.7184 -0.9690 -4.4537 O 0 0 -3.7740 -0.2357 -3.0176 P 0 0 -2.6456 -0.9838 -2.1398 O 0 0 -2.0922 -0.7261 -0.6456 P 0 0 0.2436 1.8662 0.3427 C 0 0 2 0 0 0 1.0890 0.7093 0.2033 O 0 0 0.8628 2.6862 1.4678 C 0 0 2 0 0 0 2.4183 1.0666 0.6156 C 0 0 1 0 0 0 2.3475 2.4462 1.2737 C 0 0 1 0 0 0 -1.1896 1.4157 0.5809 C 0 0 -1.6913 0.8395 -0.6218 O 0 0 -3.4244 -0.7991 0.2692 O 0 0 -1.0012 -1.6686 -0.2257 O 0 0 -3.1294 1.2183 -3.3077 O 0 0 -5.1353 -0.1979 -2.3862 O 0 0 -4.2874 0.8580 -6.1622 O 0 0 -4.1437 -1.6341 -6.9545 O 0 0 -6.0709 -0.7790 -5.4072 O 0 0 2.8871 3.4232 0.3864 O 0 0 0.4612 2.1818 2.7353 O 0 0 -0.3716 -1.9063 3.7642 H 0 0 5.0385 0.2286 1.0083 H 0 0 3.4415 -4.0429 5.1921 H 0 0 4.7568 -3.2986 4.3143 H 0 0 0.3121 2.4099 -0.6081 H 0 0 0.5682 3.7383 1.4030 H 0 0 3.0465 1.0725 -0.2834 H 0 0 2.9192 2.5037 2.2055 H 0 0 -1.8280 2.2695 0.8269 H 0 0 -1.2540 0.6838 1.3927 H 0 0 -4.1856 -0.2231 0.0439 H 0 0 -2.2382 1.2678 -3.7144 H 0 0 -3.4481 1.1374 -6.5858 H 0 0 -6.3943 -0.1925 -4.6906 H 0 0 2.4056 3.3729 -0.4566 H 0 0 0.9206 2.7029 3.4159 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 112 > 3.87983 > -11.24646 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8575 -2.2088 5.3775 N 0 0 2.5372 -0.8943 5.3185 C 0 0 2.8819 -2.9294 4.2191 C 0 0 2.2233 -0.1511 4.2395 N 0 0 2.5701 -2.2460 3.0339 C 0 0 2.2609 -0.8971 3.1244 C 0 0 2.5032 -2.6698 1.7289 N 0 0 2.1567 -1.6032 1.0398 C 0 0 2.0002 -0.5025 1.8387 N 0 0 3.2003 -4.2744 4.2271 N 0 0 -4.2482 2.1308 -3.8182 P 0 0 -4.4805 0.5804 -3.4367 O 0 0 -3.5238 -0.7058 -3.6244 P 0 0 -2.2390 -0.3885 -2.7046 O 0 0 -0.9221 -1.2525 -2.3602 P 0 0 0.9793 1.7352 -0.6479 C 0 0 2 0 0 0 2.0329 1.0659 0.0756 O 0 0 -0.0881 2.0944 0.3820 C 0 0 2 0 0 0 1.6036 0.8333 1.4284 C 0 0 1 0 0 0 0.0981 1.0442 1.4557 C 0 0 1 0 0 0 0.5373 0.8457 -1.8096 C 0 0 -0.0896 -0.3343 -1.3247 O 0 0 -1.4860 -2.4437 -1.4234 O 0 0 -0.1456 -1.7204 -3.5569 O 0 0 -4.2984 -1.8704 -2.8144 O 0 0 -3.2055 -1.0453 -5.0513 O 0 0 -5.6566 2.8512 -3.4906 O 0 0 -3.0565 2.7703 -3.1668 O 0 0 -4.1987 2.1280 -5.4343 O 0 0 -0.3504 1.5039 2.7196 O 0 0 -1.3978 2.0880 -0.1504 O 0 0 2.5328 -0.3709 6.2687 H 0 0 2.0079 -1.5777 -0.0308 H 0 0 3.4187 -4.7312 5.1020 H 0 0 3.2169 -4.8056 3.3670 H 0 0 1.4090 2.6508 -1.0703 H 0 0 0.1047 3.0960 0.7859 H 0 0 2.1368 1.5439 2.0714 H 0 0 -0.4628 0.1326 1.2219 H 0 0 1.4056 0.5407 -2.4030 H 0 0 -0.1596 1.3868 -2.4582 H 0 0 -1.9999 -2.2117 -0.6209 H 0 0 -4.5393 -1.7150 -1.8764 H 0 0 -5.8643 3.0827 -2.5603 H 0 0 -4.9475 1.7338 -5.9302 H 0 0 0.1454 2.3092 2.9453 H 0 0 -2.0133 2.2348 0.5879 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 113 > 3.88153 > -11.24476 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0093 -1.3178 5.3315 N 0 0 -0.4989 -0.6672 4.2588 C 0 0 1.1349 -2.0700 5.1665 C 0 0 -0.0422 -0.6472 2.9923 N 0 0 1.6938 -2.1136 3.8795 C 0 0 1.0650 -1.3956 2.8712 C 0 0 2.8026 -2.7630 3.3936 N 0 0 2.8496 -2.4480 2.1176 C 0 0 1.8165 -1.6235 1.7500 N 0 0 1.6909 -2.7549 6.2304 N 0 0 -0.9194 -1.2160 -4.1983 P 0 0 -2.0254 -0.3186 -3.4443 O 0 0 -2.9863 0.8774 -3.9404 P 0 0 -3.7037 1.4114 -2.5984 O 0 0 -3.2142 2.3158 -1.3554 P 0 0 -0.0172 0.2271 -0.5490 C 0 0 2 0 0 0 0.2153 -1.0148 0.1301 O 0 0 1.0455 1.1871 -0.0249 C 0 0 2 0 0 0 1.6229 -1.1107 0.4042 C 0 0 1 0 0 0 2.2401 0.2728 0.1779 C 0 0 1 0 0 0 -1.4617 0.6559 -0.3522 C 0 0 -1.6912 1.8653 -1.0579 O 0 0 -3.0450 3.7867 -2.0076 O 0 0 -4.1300 2.2825 -0.1656 O 0 0 -1.9537 2.0562 -4.3376 O 0 0 -3.9349 0.4898 -5.0376 O 0 0 0.1318 -0.1583 -4.8196 O 0 0 -0.2918 -2.2824 -3.3482 O 0 0 -1.6936 -1.7831 -5.4995 O 0 0 3.0401 0.2472 -1.0022 O 0 0 0.6493 1.7362 1.2249 O 0 0 -1.3943 -0.0844 4.4463 H 0 0 3.6018 -2.7820 1.4158 H 0 0 1.2577 -2.6988 7.1422 H 0 0 2.5256 -3.3119 6.1074 H 0 0 0.1655 0.0535 -1.6166 H 0 0 1.2261 2.0087 -0.7253 H 0 0 2.0357 -1.8589 -0.2836 H 0 0 2.8887 0.5892 1.0012 H 0 0 -1.6981 0.8030 0.7072 H 0 0 -2.1371 -0.1257 -0.7177 H 0 0 -2.4733 3.8969 -2.7964 H 0 0 -1.2673 2.3217 -3.6892 H 0 0 0.8195 0.2249 -4.2346 H 0 0 -2.1195 -1.1470 -6.1126 H 0 0 2.4837 -0.0436 -1.7445 H 0 0 1.3760 2.3007 1.5393 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 114 > 3.91358 > -11.21271 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3485 2.1898 4.4923 N 0 0 1.3317 1.8458 3.6679 C 0 0 3.3536 1.2918 4.7008 C 0 0 1.1509 0.6984 2.9874 N 0 0 3.2590 0.0591 4.0354 C 0 0 2.1576 -0.1584 3.2181 C 0 0 4.0886 -1.0357 4.0324 N 0 0 3.5064 -1.9021 3.2326 C 0 0 2.3299 -1.4202 2.7159 N 0 0 4.4143 1.5965 5.5334 N 0 0 -4.0730 -0.5433 -6.3065 P 0 0 -4.0454 0.0318 -4.8001 O 0 0 -2.8290 0.2425 -3.7611 P 0 0 -3.5491 0.6822 -2.3859 O 0 0 -2.9828 0.9217 -0.8938 P 0 0 -0.4696 -1.5751 0.6776 C 0 0 2 0 0 0 0.1116 -1.7545 1.9773 O 0 0 0.6838 -1.1699 -0.2357 C 0 0 2 0 0 0 1.4787 -2.1657 1.8025 C 0 0 1 0 0 0 1.8428 -1.9696 0.3278 C 0 0 1 0 0 0 -1.6214 -0.5859 0.7577 C 0 0 -2.2047 -0.4460 -0.5282 O 0 0 -1.7940 1.9981 -1.1060 O 0 0 -4.0263 1.3405 0.1014 O 0 0 -2.3209 -1.2639 -3.4668 O 0 0 -1.7570 1.1789 -4.2377 O 0 0 -3.2510 0.5369 -7.1823 O 0 0 -3.5938 -1.9581 -6.4539 O 0 0 -5.6043 -0.3134 -6.7723 O 0 0 1.9168 -3.2399 -0.3155 O 0 0 0.9587 0.2191 -0.1033 O 0 0 0.5589 2.5960 3.5399 H 0 0 3.8859 -2.8850 2.9885 H 0 0 4.4509 2.4996 5.9859 H 0 0 5.1557 0.9272 5.6897 H 0 0 -0.8542 -2.5522 0.3571 H 0 0 0.4617 -1.3844 -1.2858 H 0 0 1.5413 -3.2187 2.1031 H 0 0 2.8120 -1.4796 0.1885 H 0 0 -1.2884 0.3852 1.1408 H 0 0 -2.3860 -0.9519 1.4515 H 0 0 -1.0756 1.7913 -1.7410 H 0 0 -2.9729 -1.9335 -3.1697 H 0 0 -2.2707 0.5044 -7.1749 H 0 0 -5.9890 0.5864 -6.7063 H 0 0 1.0583 -3.6852 -0.2167 H 0 0 1.7266 0.4192 -0.6652 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 115 > 3.91949 > -11.2068 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9446 -3.6594 4.0536 N 0 0 1.3872 -2.5110 4.5056 C 0 0 2.4045 -3.7033 2.7697 C 0 0 1.2082 -1.3471 3.8517 N 0 0 2.2663 -2.5373 2.0007 C 0 0 1.6755 -1.4330 2.5965 C 0 0 2.6165 -2.2549 0.7027 N 0 0 2.2447 -1.0068 0.5113 C 0 0 1.6689 -0.4637 1.6280 N 0 0 2.9788 -4.8530 2.2608 N 0 0 -4.0211 -1.1823 -2.0407 P 0 0 -3.5006 -0.3858 -3.3434 O 0 0 -3.1444 1.1745 -3.5531 P 0 0 -1.7577 1.3920 -2.7611 O 0 0 -0.2717 0.7984 -2.9743 P 0 0 0.8239 2.6454 0.2626 C 0 0 2 0 0 0 1.7941 1.7751 0.8827 O 0 0 -0.5032 2.3763 0.9665 C 0 0 2 0 0 0 1.1163 0.8718 1.7746 C 0 0 1 0 0 0 -0.3637 0.9443 1.4335 C 0 0 1 0 0 0 0.8533 2.4220 -1.2495 C 0 0 0.4543 1.0953 -1.5631 O 0 0 -0.4948 -0.8027 -2.9363 O 0 0 0.4428 1.3025 -4.1935 O 0 0 -2.7186 1.2607 -5.1101 O 0 0 -4.2410 2.1203 -3.1578 O 0 0 -2.8595 -0.9916 -0.9343 O 0 0 -5.3846 -0.7656 -1.5690 O 0 0 -3.9145 -2.7435 -2.4418 O 0 0 -1.1829 0.6800 2.5598 O 0 0 -1.6259 2.5589 0.1276 O 0 0 1.0389 -2.5330 5.5326 H 0 0 2.3695 -0.4576 -0.4113 H 0 0 3.0628 -5.6725 2.8467 H 0 0 3.3149 -4.8822 1.3077 H 0 0 1.1401 3.6769 0.4559 H 0 0 -0.6132 3.0511 1.8245 H 0 0 1.3251 1.2001 2.8000 H 0 0 -0.6522 0.2392 0.6467 H 0 0 1.8715 2.5529 -1.6298 H 0 0 0.1986 3.1398 -1.7548 H 0 0 0.2668 -1.3912 -3.1252 H 0 0 -2.0096 0.6694 -5.4410 H 0 0 -1.9408 -1.2494 -1.1614 H 0 0 -3.0519 -3.0979 -2.7455 H 0 0 -0.9342 1.2956 3.2700 H 0 0 -2.4120 2.2771 0.6258 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 116 > 3.94611 > -11.18018 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1109 -1.7610 6.5104 N 0 0 3.0594 -2.6414 5.4828 C 0 0 2.6443 -0.4941 6.3120 C 0 0 2.5946 -2.4511 4.2330 N 0 0 2.1370 -0.1917 5.0389 C 0 0 2.1446 -1.1958 4.0822 C 0 0 1.6059 0.9643 4.5198 N 0 0 1.2977 0.6710 3.2741 C 0 0 1.6002 -0.6270 2.9611 N 0 0 2.6765 0.4406 7.3297 N 0 0 -5.2648 0.7506 -6.0119 P 0 0 -4.2056 0.9122 -4.8077 O 0 0 -2.7521 1.6061 -4.7252 P 0 0 -2.2297 1.2943 -3.2304 O 0 0 -2.1276 -0.0837 -2.3953 P 0 0 0.6315 -0.4127 -0.3328 C 0 0 2 0 0 0 0.2660 -0.7186 1.0259 O 0 0 2.1361 -0.1745 -0.3035 C 0 0 2 0 0 0 1.4058 -1.2969 1.6858 C 0 0 1 0 0 0 2.6041 -1.1665 0.7436 C 0 0 1 0 0 0 -0.2029 0.7617 -0.8219 C 0 0 -1.5617 0.3493 -0.9443 O 0 0 -3.6726 -0.4526 -2.0905 O 0 0 -1.3587 -1.1762 -3.0808 O 0 0 -1.8227 0.6661 -5.6562 O 0 0 -2.7296 3.0602 -5.0971 O 0 0 -4.4312 0.0840 -7.2243 O 0 0 -6.5205 0.0133 -5.6469 O 0 0 -5.5158 2.2650 -6.5191 O 0 0 2.8731 -2.4283 0.1370 O 0 0 2.4230 1.1484 0.1330 O 0 0 3.4444 -3.6326 5.6969 H 0 0 0.8573 1.3577 2.5643 H 0 0 3.0501 0.1834 8.2331 H 0 0 2.3301 1.3785 7.1798 H 0 0 0.4006 -1.3108 -0.9182 H 0 0 2.5834 -0.3222 -1.2915 H 0 0 1.1599 -2.3428 1.9034 H 0 0 3.5181 -0.8523 1.2577 H 0 0 0.1605 1.1321 -1.7861 H 0 0 -0.1884 1.5858 -0.1018 H 0 0 -4.2394 0.2145 -1.6481 H 0 0 -1.7793 -0.2949 -5.4646 H 0 0 -4.2761 -0.8845 -7.2173 H 0 0 -4.7462 2.8077 -6.7932 H 0 0 2.0615 -2.7420 -0.2965 H 0 0 3.3902 1.2355 0.1834 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 117 > 3.95427 > -11.17202 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0279 -2.9613 -0.2091 N 0 0 0.4794 -1.9335 -0.9632 C 0 0 0.3349 -2.9810 1.1194 C 0 0 1.2144 -0.8720 -0.5837 N 0 0 1.1056 -1.9175 1.6158 C 0 0 1.4899 -0.9205 0.7297 C 0 0 1.5883 -1.6582 2.8746 N 0 0 2.2535 -0.5296 2.7590 C 0 0 2.1939 -0.0176 1.4866 N 0 0 -0.0990 -4.0132 1.9300 N 0 0 -3.7337 -3.2513 -1.7642 P 0 0 -2.9846 -1.8241 -1.7616 O 0 0 -3.1176 -0.5451 -2.7353 P 0 0 -1.9581 0.4618 -2.2404 O 0 0 -1.7765 1.2579 -0.8479 P 0 0 1.6770 2.9073 -0.1037 C 0 0 2 0 0 0 2.3004 1.6152 -0.2230 O 0 0 2.4096 3.5676 1.0502 C 0 0 2 0 0 0 2.8350 1.2202 1.0559 C 0 0 1 0 0 0 2.6160 2.4050 2.0014 C 0 0 1 0 0 0 0.1744 2.7175 0.1124 C 0 0 -0.3575 2.0158 -1.0072 O 0 0 -2.8643 2.4498 -0.9499 O 0 0 -1.9112 0.3958 0.3744 O 0 0 -2.5608 -1.0872 -4.1527 O 0 0 -4.4899 0.0596 -2.7947 O 0 0 -5.2762 -2.9135 -1.4234 O 0 0 -3.5341 -4.0702 -3.0061 O 0 0 -3.2007 -3.9598 -0.4121 O 0 0 3.7393 2.6196 2.8417 O 0 0 1.6734 4.6191 1.6403 O 0 0 0.2084 -1.9689 -2.0128 H 0 0 2.7873 -0.0359 3.5596 H 0 0 -0.6518 -4.7611 1.5339 H 0 0 0.1302 -4.0272 2.9146 H 0 0 1.8393 3.4458 -1.0437 H 0 0 3.3736 3.9675 0.7128 H 0 0 3.8957 0.9786 0.9208 H 0 0 1.7446 2.2748 2.6533 H 0 0 -0.3387 3.6807 0.1900 H 0 0 -0.0257 2.1360 1.0174 H 0 0 -2.8490 3.0383 -1.7344 H 0 0 -1.6696 -1.4954 -4.1860 H 0 0 -5.8545 -2.5690 -2.1369 H 0 0 -3.3002 -3.4866 0.4412 H 0 0 4.5214 2.7438 2.2776 H 0 0 2.1633 4.9121 2.4276 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 118 > 3.95918 > -11.16711 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4831 -2.8350 4.0518 N 0 0 1.9953 -2.4498 2.8496 C 0 0 2.9878 -1.8833 4.8884 C 0 0 1.9270 -1.2111 2.3269 N 0 0 2.9638 -0.5547 4.4352 C 0 0 2.4317 -0.3042 3.1774 C 0 0 3.3866 0.6123 5.0238 N 0 0 3.1186 1.5535 4.1452 C 0 0 2.5392 1.0500 3.0079 N 0 0 3.4977 -2.2280 6.1263 N 0 0 -5.6810 0.0392 -5.5333 P 0 0 -4.2807 0.0773 -4.7331 O 0 0 -3.2685 -1.1073 -4.3125 P 0 0 -2.1388 -0.3777 -3.4200 O 0 0 -0.8587 -0.9714 -2.6352 P 0 0 1.1117 1.3040 -0.1409 C 0 0 2 0 0 0 2.2860 1.1130 0.6624 O 0 0 -0.0262 1.5585 0.8433 C 0 0 2 0 0 0 2.1244 1.8645 1.8772 C 0 0 1 0 0 0 0.6658 2.3236 1.9555 C 0 0 1 0 0 0 0.9286 0.1140 -1.0690 C 0 0 -0.2413 0.3003 -1.8514 O 0 0 -1.5187 -1.8635 -1.4582 O 0 0 0.1144 -1.7119 -3.5065 O 0 0 -4.1140 -1.9636 -3.2329 O 0 0 -2.7342 -1.9098 -5.4630 O 0 0 -5.2960 -0.4433 -7.0262 O 0 0 -6.7649 -0.7663 -4.8783 O 0 0 -6.0466 1.6016 -5.7322 O 0 0 0.5965 3.7247 1.6997 O 0 0 -0.5299 0.3306 1.3535 O 0 0 1.6084 -3.2472 2.2245 H 0 0 3.3169 2.6089 4.2754 H 0 0 3.4977 -3.1972 6.4136 H 0 0 3.8706 -1.5218 6.7463 H 0 0 1.2717 2.2090 -0.7415 H 0 0 -0.8502 2.1039 0.3723 H 0 0 2.8173 2.7132 1.8275 H 0 0 0.2178 2.1522 2.9397 H 0 0 0.8658 -0.8234 -0.5050 H 0 0 1.7924 0.0223 -1.7369 H 0 0 -2.1663 -1.4437 -0.8529 H 0 0 -4.4913 -1.5038 -2.4530 H 0 0 -5.1405 -1.3976 -7.1908 H 0 0 -5.3921 2.1884 -6.1674 H 0 0 0.9899 3.8974 0.8275 H 0 0 -1.2155 0.5463 2.0084 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 119 > 3.99606 > -11.13023 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2894 -3.0503 4.6321 N 0 0 2.6330 -1.7428 4.7085 C 0 0 1.6850 -3.5038 3.4958 C 0 0 2.4624 -0.7720 3.7904 N 0 0 1.4607 -2.5684 2.4740 C 0 0 1.8678 -1.2604 2.6907 C 0 0 0.8849 -2.6946 1.2331 N 0 0 0.9379 -1.4894 0.7066 C 0 0 1.5273 -0.5848 1.5480 N 0 0 1.3146 -4.8296 3.3706 N 0 0 -3.8230 -0.8607 -1.6578 P 0 0 -3.7479 0.0773 -2.9675 O 0 0 -3.0473 1.5058 -3.2311 P 0 0 -1.6912 1.1877 -4.0404 O 0 0 -0.3722 0.3178 -3.7242 P 0 0 1.0106 2.1222 -0.4933 C 0 0 2 0 0 0 1.8940 1.0559 -0.1020 O 0 0 -0.1231 2.1153 0.5281 C 0 0 2 0 0 0 1.7458 0.8335 1.3121 C 0 0 1 0 0 0 0.5935 1.7123 1.8031 C 0 0 1 0 0 0 0.6394 1.9644 -1.9626 C 0 0 0.0160 0.7098 -2.2037 O 0 0 -0.9372 -1.1903 -3.5845 O 0 0 0.7390 0.4651 -4.7228 O 0 0 -3.9915 2.1687 -4.3658 O 0 0 -2.8762 2.3607 -2.0097 O 0 0 -4.7813 -2.0881 -2.0883 O 0 0 -2.5025 -1.2812 -1.0831 O 0 0 -4.7466 -0.0147 -0.6347 O 0 0 1.1174 2.8650 2.4581 O 0 0 -1.1023 1.1372 0.2153 O 0 0 3.1094 -1.4381 5.6341 H 0 0 0.5649 -1.2242 -0.2726 H 0 0 1.4948 -5.4728 4.1292 H 0 0 0.8659 -5.1622 2.5279 H 0 0 1.5826 3.0527 -0.3844 H 0 0 -0.6121 3.0930 0.5827 H 0 0 2.6997 1.0957 1.7844 H 0 0 -0.0564 1.2004 2.5202 H 0 0 1.5484 2.0076 -2.5722 H 0 0 -0.0331 2.7682 -2.2773 H 0 0 -1.1266 -1.7024 -4.3992 H 0 0 -4.1535 1.6720 -5.1959 H 0 0 -4.4047 -2.8179 -2.6245 H 0 0 -5.6357 0.2758 -0.9299 H 0 0 1.7387 3.3076 1.8559 H 0 0 -1.7735 1.1581 0.9185 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 120 > 4.00414 > -11.12215 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7966 -3.4862 3.4352 N 0 0 1.3318 -2.8372 2.3422 C 0 0 2.7049 -2.8555 4.2343 C 0 0 1.6428 -1.6043 1.9008 N 0 0 3.0953 -1.5598 3.8601 C 0 0 2.5350 -1.0159 2.7120 C 0 0 3.9708 -0.6732 4.4386 N 0 0 3.9437 0.3880 3.6623 C 0 0 3.0898 0.2305 2.6001 N 0 0 3.2095 -3.4772 5.3613 N 0 0 -6.0974 -0.8528 -3.3449 P 0 0 -4.6793 -0.1271 -3.0983 O 0 0 -3.8508 0.9326 -3.9886 P 0 0 -2.4514 1.1220 -3.2080 O 0 0 -1.3626 0.0565 -2.6744 P 0 0 1.5053 1.2662 -0.3078 C 0 0 2 0 0 0 2.6170 0.6111 0.3207 O 0 0 0.6285 1.7765 0.8320 C 0 0 2 0 0 0 2.8508 1.2469 1.5885 C 0 0 1 0 0 0 1.6487 2.1452 1.8927 C 0 0 1 0 0 0 0.8336 0.3109 -1.2813 C 0 0 -0.2755 0.9568 -1.8869 O 0 0 -2.1451 -0.7212 -1.4911 O 0 0 -0.7938 -0.8387 -3.7371 O 0 0 -3.4427 0.0924 -5.3082 O 0 0 -4.5800 2.2138 -4.2720 O 0 0 -6.2714 -1.8525 -2.0878 O 0 0 -7.2558 0.0765 -3.5621 O 0 0 -5.8128 -1.8566 -4.5798 O 0 0 2.0298 3.5116 1.7486 O 0 0 -0.2103 0.7373 1.3202 O 0 0 0.6130 -3.3853 1.7428 H 0 0 4.5138 1.2940 3.8175 H 0 0 2.9021 -4.4109 5.5969 H 0 0 3.8828 -3.0078 5.9518 H 0 0 1.9047 2.1260 -0.8616 H 0 0 -0.0031 2.6107 0.5105 H 0 0 3.7786 1.8243 1.4945 H 0 0 1.2722 2.0211 2.9132 H 0 0 0.5121 -0.6077 -0.7778 H 0 0 1.5409 0.0111 -2.0625 H 0 0 -2.5461 -0.1968 -0.7657 H 0 0 -2.9623 -0.7559 -5.2009 H 0 0 -6.5903 -1.4892 -1.2345 H 0 0 -5.0827 -2.5068 -4.5024 H 0 0 2.3781 3.6402 0.8501 H 0 0 -0.7137 1.0964 2.0706 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 121 > 4.00619 > -11.1201 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0254 -1.7469 4.8957 N 0 0 -0.3499 -0.8158 3.9882 C 0 0 1.2002 -2.4129 4.7026 C 0 0 0.2889 -0.4269 2.8692 N 0 0 1.9433 -2.0818 3.5581 C 0 0 1.4360 -1.1051 2.7118 C 0 0 3.1408 -2.5600 3.0833 N 0 0 3.3575 -1.8921 1.9712 C 0 0 2.3533 -0.9970 1.7013 N 0 0 1.6274 -3.3704 5.6036 N 0 0 -3.3063 -1.7464 -4.9484 P 0 0 -4.2649 -0.7065 -4.1722 O 0 0 -4.0854 0.0762 -2.7726 P 0 0 -2.8702 1.1061 -3.0305 O 0 0 -2.1731 2.1844 -2.0527 P 0 0 0.8264 1.5183 -0.1440 C 0 0 2 0 0 0 0.9776 0.1157 0.1414 O 0 0 1.8248 2.2233 0.7653 C 0 0 2 0 0 0 2.3373 -0.1152 0.5457 C 0 0 1 0 0 0 2.9851 1.2470 0.8064 C 0 0 1 0 0 0 -0.6270 1.9206 0.0565 C 0 0 -1.4193 1.2851 -0.9420 O 0 0 -0.9702 2.7774 -2.9566 O 0 0 -3.1106 3.2212 -1.5048 O 0 0 -5.3863 1.0340 -2.7097 O 0 0 -3.9113 -0.8134 -1.5761 O 0 0 -2.9438 -2.8806 -3.8565 O 0 0 -3.8700 -2.2816 -6.2326 O 0 0 -1.9147 -0.9419 -5.1266 O 0 0 3.9082 1.5412 -0.2396 O 0 0 1.2861 2.3757 2.0726 O 0 0 -1.2918 -0.3177 4.1910 H 0 0 4.2172 -2.0091 1.3251 H 0 0 1.0635 -3.5808 6.4158 H 0 0 2.5019 -3.8579 5.4634 H 0 0 1.1113 1.6473 -1.1957 H 0 0 2.0854 3.2136 0.3787 H 0 0 2.8308 -0.6546 -0.2721 H 0 0 3.5424 1.2808 1.7483 H 0 0 -0.7433 3.0077 -0.0054 H 0 0 -1.0073 1.5813 1.0248 H 0 0 -0.3322 2.1533 -3.3634 H 0 0 -5.5643 1.6405 -3.4597 H 0 0 -3.5960 -3.5903 -3.6748 H 0 0 -1.4725 -0.5768 -4.3308 H 0 0 3.4330 1.5070 -1.0870 H 0 0 1.9665 2.8028 2.6204 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 122 > 4.02094 > -11.10535 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7166 -2.8645 5.5473 N 0 0 2.4000 -3.0898 5.3251 C 0 0 4.3465 -1.8937 4.8243 C 0 0 1.5741 -2.4713 4.4593 N 0 0 3.5724 -1.1880 3.8901 C 0 0 2.2322 -1.5246 3.7722 C 0 0 3.8935 -0.1757 3.0183 N 0 0 2.7740 0.0967 2.3816 C 0 0 1.7363 -0.6882 2.8070 N 0 0 5.6897 -1.6287 5.0134 N 0 0 -3.7127 0.1433 -6.7239 P 0 0 -3.2733 1.0679 -5.4776 O 0 0 -2.8171 0.7067 -3.9730 P 0 0 -2.5985 2.1391 -3.2601 O 0 0 -2.2879 2.5078 -1.7189 P 0 0 -0.5669 0.6067 0.6171 C 0 0 2 0 0 0 0.0316 0.6676 1.9201 O 0 0 -0.0190 -0.6581 -0.0373 C 0 0 2 0 0 0 0.3626 -0.6700 2.3326 C 0 0 1 0 0 0 0.1189 -1.6012 1.1427 C 0 0 1 0 0 0 -0.2978 1.9080 -0.1232 C 0 0 -0.8433 1.8437 -1.4310 O 0 0 -1.9784 4.0945 -1.7727 O 0 0 -3.3772 2.1204 -0.7610 O 0 0 -4.1678 0.1451 -3.2847 O 0 0 -1.6398 -0.2196 -3.8778 O 0 0 -4.9144 -0.7803 -6.1652 O 0 0 -4.0452 0.8979 -7.9783 O 0 0 -2.4874 -0.8987 -6.8899 O 0 0 -1.0966 -2.3188 1.3414 O 0 0 1.2640 -0.4119 -0.5999 O 0 0 1.9522 -3.8742 5.9257 H 0 0 2.6635 0.8472 1.6108 H 0 0 6.2123 -2.1608 5.6957 H 0 0 6.1547 -0.9103 4.4753 H 0 0 -1.6479 0.4892 0.7648 H 0 0 -0.6839 -1.0235 -0.8265 H 0 0 -0.2784 -0.9133 3.1878 H 0 0 0.9143 -2.3418 1.0118 H 0 0 0.7769 2.1034 -0.2031 H 0 0 -0.7184 2.7570 0.4286 H 0 0 -1.2938 4.4225 -2.3938 H 0 0 -4.9726 0.7054 -3.2946 H 0 0 -5.8190 -0.4041 -6.1181 H 0 0 -2.2175 -1.4396 -6.1173 H 0 0 -1.8130 -1.6782 1.4870 H 0 0 1.5932 -1.2543 -0.9570 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 123 > 4.04363 > -11.08266 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9464 -3.3483 3.5098 N 0 0 4.3961 -2.3146 2.7594 C 0 0 2.6005 -3.4969 3.6816 C 0 0 3.6851 -1.3643 2.1222 N 0 0 1.7688 -2.5548 3.0570 C 0 0 2.3700 -1.5487 2.3149 C 0 0 0.4016 -2.4207 3.0333 N 0 0 0.1749 -1.3557 2.2934 C 0 0 1.3346 -0.7947 1.8299 N 0 0 2.0930 -4.5333 4.4419 N 0 0 -4.2329 -1.3098 -2.8607 P 0 0 -2.6797 -1.0289 -3.1938 O 0 0 -1.9913 -0.1209 -4.3373 P 0 0 -2.4038 1.3936 -3.9652 O 0 0 -2.0609 2.3429 -2.7050 P 0 0 -0.1686 1.8172 0.1521 C 0 0 2 0 0 0 0.3196 0.4643 0.1263 O 0 0 0.2168 2.3586 1.5230 C 0 0 2 0 0 0 1.4687 0.3815 0.9879 C 0 0 1 0 0 0 1.5541 1.6896 1.7777 C 0 0 1 0 0 0 -1.6597 1.8213 -0.1498 C 0 0 -1.8876 1.3245 -1.4636 O 0 0 -0.5579 2.8473 -3.0231 O 0 0 -3.0512 3.4516 -2.4937 O 0 0 -0.4168 -0.2036 -3.9809 O 0 0 -2.3328 -0.5328 -5.7395 O 0 0 -4.8278 0.1189 -2.3967 O 0 0 -5.0055 -1.9793 -3.9598 O 0 0 -4.1762 -2.1527 -1.4819 O 0 0 2.6114 2.4922 1.2589 O 0 0 -0.7197 1.9338 2.5057 O 0 0 5.4740 -2.2449 2.6590 H 0 0 -0.8026 -0.9542 2.0635 H 0 0 2.7251 -5.1893 4.8797 H 0 0 1.0956 -4.6378 4.5694 H 0 0 0.3791 2.3529 -0.6315 H 0 0 0.2552 3.4527 1.5250 H 0 0 2.3446 0.2253 0.3481 H 0 0 1.7610 1.5310 2.8410 H 0 0 -2.0792 2.8273 -0.0505 H 0 0 -2.2005 1.1535 0.5281 H 0 0 0.1362 2.1852 -3.2266 H 0 0 -0.1261 0.0017 -3.0670 H 0 0 -5.0567 0.7815 -3.0831 H 0 0 -3.6921 -1.7754 -0.7171 H 0 0 2.4482 2.6449 0.3130 H 0 0 -0.4100 2.2633 3.3666 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 124 > 4.0437 > -11.08259 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2279 -3.9541 1.3242 N 0 0 2.0311 -3.2833 0.4652 C 0 0 0.5873 -3.2536 2.3043 C 0 0 2.3092 -1.9661 0.4266 N 0 0 0.8104 -1.8688 2.3505 C 0 0 1.6598 -1.3154 1.4050 C 0 0 0.3277 -0.8958 3.1889 N 0 0 0.8653 0.2265 2.7585 C 0 0 1.6783 0.0314 1.6763 N 0 0 -0.2440 -3.8928 3.2048 N 0 0 -4.1057 -2.0786 -2.5837 P 0 0 -2.6266 -1.7237 -2.0462 O 0 0 -1.4389 -0.8596 -2.7148 P 0 0 -1.9372 0.6725 -2.6270 O 0 0 -2.3268 1.6102 -1.3717 P 0 0 1.4321 2.5221 -0.6046 C 0 0 2 0 0 0 1.7436 1.1410 -0.3578 O 0 0 1.4978 3.2289 0.7473 C 0 0 2 0 0 0 2.4179 1.0161 0.9068 C 0 0 1 0 0 0 2.5530 2.4272 1.4870 C 0 0 1 0 0 0 0.1203 2.6029 -1.3770 C 0 0 -0.9289 1.9771 -0.6486 O 0 0 -2.8026 2.9918 -2.0655 O 0 0 -3.3501 1.0100 -0.4507 O 0 0 -0.2511 -0.9463 -1.6226 O 0 0 -1.0443 -1.3067 -4.0923 O 0 0 -4.8786 -0.6624 -2.6603 O 0 0 -4.1421 -2.8762 -3.8548 O 0 0 -4.8003 -2.8132 -1.3220 O 0 0 3.8493 2.9413 1.1762 O 0 0 0.2623 3.1560 1.4406 O 0 0 2.5143 -3.8896 -0.2933 H 0 0 0.6883 1.1953 3.2027 H 0 0 -0.3787 -4.8924 3.1387 H 0 0 -0.7177 -3.3707 3.9295 H 0 0 2.2355 2.9068 -1.2452 H 0 0 1.7561 4.2853 0.6207 H 0 0 3.4067 0.5800 0.7181 H 0 0 2.4552 2.4656 2.5747 H 0 0 0.2312 2.0877 -2.3366 H 0 0 -0.1483 3.6471 -1.5639 H 0 0 -2.2107 3.4332 -2.7108 H 0 0 -0.4341 -0.6714 -0.6992 H 0 0 -4.7057 -0.0685 -3.4215 H 0 0 -4.8229 -2.3487 -0.4583 H 0 0 3.9883 2.8679 0.2169 H 0 0 0.3833 3.5931 2.3007 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 125 > 4.06071 > -11.06558 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7995 -3.6009 3.4601 N 0 0 2.5182 -2.4833 3.7193 C 0 0 0.9096 -3.5833 2.4254 C 0 0 2.4897 -1.2977 3.0812 N 0 0 0.8023 -2.3903 1.6940 C 0 0 1.6050 -1.3245 2.0720 C 0 0 0.0172 -2.0448 0.6209 N 0 0 0.3323 -0.7946 0.3539 C 0 0 1.2928 -0.3130 1.2015 N 0 0 0.1524 -4.6992 2.1231 N 0 0 -3.3902 -1.8824 -1.5288 P 0 0 -3.6355 -1.1704 -2.9549 O 0 0 -2.7100 -0.2076 -3.8597 P 0 0 -2.0681 0.8379 -2.8159 O 0 0 -0.9525 1.9894 -2.9788 P 0 0 1.1789 2.9329 0.0777 C 0 0 2 0 0 0 1.7376 1.6158 -0.0832 O 0 0 0.3769 2.8791 1.3758 C 0 0 2 0 0 0 1.8791 1.0180 1.2189 C 0 0 1 0 0 0 1.2184 1.9537 2.2336 C 0 0 1 0 0 0 0.4381 3.3294 -1.1936 C 0 0 -0.6163 2.4152 -1.4590 O 0 0 0.3630 1.1750 -3.4511 O 0 0 -1.3465 3.1216 -3.8820 O 0 0 -1.4630 -1.1482 -4.2743 O 0 0 -3.4194 0.4249 -5.0213 O 0 0 -2.2132 -2.9595 -1.7806 O 0 0 -3.1367 -0.9408 -0.3872 O 0 0 -4.7017 -2.8080 -1.3323 O 0 0 2.2199 2.6956 2.9243 O 0 0 -0.9024 2.2939 1.1793 O 0 0 3.2079 -2.5535 4.5541 H 0 0 -0.1072 -0.2001 -0.4357 H 0 0 0.2605 -5.5415 2.6714 H 0 0 -0.5095 -4.6823 1.3589 H 0 0 2.0280 3.6160 0.2071 H 0 0 0.2410 3.8792 1.7989 H 0 0 2.9523 0.8914 1.4051 H 0 0 0.6354 1.4190 2.9900 H 0 0 1.1353 3.3314 -2.0388 H 0 0 0.0095 4.3318 -1.0954 H 0 0 0.6751 0.4242 -2.9029 H 0 0 -0.9314 -1.5740 -3.5696 H 0 0 -1.2794 -2.6624 -1.7418 H 0 0 -4.9314 -3.4570 -2.0311 H 0 0 2.7909 3.1305 2.2693 H 0 0 -1.3336 2.2363 2.0489 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 126 > 4.0615 > -11.06479 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3866 -2.3855 5.6278 N 0 0 1.1024 -2.0771 5.3290 C 0 0 3.3625 -2.0782 4.7248 C 0 0 0.6146 -1.4835 4.2229 N 0 0 2.9576 -1.4560 3.5339 C 0 0 1.6056 -1.1979 3.3641 C 0 0 3.6708 -1.0292 2.4398 N 0 0 2.7724 -0.5246 1.6205 C 0 0 1.5065 -0.5983 2.1362 N 0 0 4.6875 -2.3739 4.9843 N 0 0 -4.0316 -0.7325 -2.4592 P 0 0 -2.9842 0.4691 -2.7099 O 0 0 -3.2020 2.0687 -2.7314 P 0 0 -1.7481 2.6972 -3.0297 O 0 0 -0.4772 2.1995 -3.8880 P 0 0 -0.0394 0.6328 -0.6593 C 0 0 2 0 0 0 0.5672 0.9259 0.6080 O 0 0 -0.1566 -0.8860 -0.7239 C 0 0 2 0 0 0 0.2698 -0.1504 1.5162 C 0 0 1 0 0 0 -0.4389 -1.2490 0.7202 C 0 0 1 0 0 0 0.7642 1.2822 -1.7741 C 0 0 0.1653 0.9902 -3.0285 O 0 0 -1.1317 1.4444 -5.1594 O 0 0 0.4912 3.2878 -4.2530 O 0 0 -4.0099 2.3221 -4.1092 O 0 0 -3.8768 2.6255 -1.5116 O 0 0 -3.2375 -2.0767 -2.8725 O 0 0 -4.6356 -0.7665 -1.0855 O 0 0 -5.1133 -0.5657 -3.6493 O 0 0 -1.8407 -1.1962 0.9734 O 0 0 1.0777 -1.4659 -1.1271 O 0 0 0.3699 -2.3450 6.0829 H 0 0 2.9867 -0.0982 0.6500 H 0 0 4.9386 -2.8227 5.8545 H 0 0 5.4081 -2.1452 4.3130 H 0 0 -1.0462 1.0681 -0.6400 H 0 0 -0.9345 -1.1991 -1.4243 H 0 0 -0.3611 0.2596 2.3134 H 0 0 -0.0989 -2.2550 0.9865 H 0 0 1.7981 0.9213 -1.7865 H 0 0 0.8230 2.3650 -1.6125 H 0 0 -1.7494 0.6991 -5.0020 H 0 0 -3.6267 1.9969 -4.9511 H 0 0 -2.6445 -2.5007 -2.2167 H 0 0 -4.7967 -0.5496 -4.5774 H 0 0 -2.1565 -0.2969 0.7832 H 0 0 0.9679 -2.4318 -1.1025 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 127 > 4.06445 > -11.06184 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8000 -3.8069 4.4724 N 0 0 3.4014 -3.6478 3.2698 C 0 0 1.7035 -3.0489 4.7622 C 0 0 3.0691 -2.8142 2.2659 N 0 0 1.2727 -2.1456 3.7793 C 0 0 1.9873 -2.0896 2.5913 C 0 0 0.2241 -1.2584 3.7554 N 0 0 0.2957 -0.6778 2.5770 C 0 0 1.3462 -1.1472 1.8339 N 0 0 1.0537 -3.1787 5.9750 N 0 0 -2.1295 -0.5800 -4.0385 P 0 0 -2.8967 -0.4226 -2.6284 O 0 0 -4.0669 0.5529 -2.1006 P 0 0 -3.5144 2.0491 -2.3319 O 0 0 -2.4842 2.9748 -1.5048 P 0 0 0.4586 0.4170 -1.1199 C 0 0 2 0 0 0 0.5355 -0.7865 -0.3344 O 0 0 1.8169 1.0997 -0.9815 C 0 0 2 0 0 0 1.7094 -0.7313 0.4934 C 0 0 1 0 0 0 2.2454 0.6906 0.4126 C 0 0 1 0 0 0 -0.7376 1.2321 -0.6359 C 0 0 -1.0525 2.2313 -1.5935 O 0 0 -2.2903 4.2503 -2.4810 O 0 0 -2.9371 3.3304 -0.1180 O 0 0 -5.2259 0.4054 -3.2182 O 0 0 -4.5282 0.2716 -0.6999 O 0 0 -1.6782 0.9244 -4.4174 O 0 0 -1.0258 -1.5961 -4.0440 O 0 0 -3.3180 -0.8862 -5.0905 O 0 0 3.6534 0.7343 0.5654 O 0 0 1.7586 2.5036 -1.1284 O 0 0 4.2663 -4.2781 3.0937 H 0 0 -0.3814 0.0826 2.2143 H 0 0 1.3962 -3.8429 6.6559 H 0 0 0.2399 -2.6179 6.1880 H 0 0 0.2984 0.1349 -2.1655 H 0 0 2.5160 0.7080 -1.7306 H 0 0 2.4262 -1.4591 0.0955 H 0 0 1.8110 1.3564 1.1666 H 0 0 -0.5299 1.7138 0.3255 H 0 0 -1.6019 0.5785 -0.4831 H 0 0 -2.0081 4.0991 -3.4081 H 0 0 -5.0035 0.5800 -4.1574 H 0 0 -0.8978 1.3136 -3.9685 H 0 0 -3.0842 -1.1366 -6.0096 H 0 0 4.0517 0.1598 -0.1102 H 0 0 2.6409 2.8561 -0.9215 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 128 > 4.0712 > -11.05509 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3215 -2.5023 2.0972 N 0 0 -0.5818 -1.2261 1.7305 C 0 0 0.9775 -2.9145 2.1513 C 0 0 0.2856 -0.2549 1.3889 N 0 0 1.9633 -1.9712 1.8214 C 0 0 1.5498 -0.6968 1.4593 C 0 0 3.3335 -2.0640 1.7847 N 0 0 3.7459 -0.8724 1.4102 C 0 0 2.7033 -0.0074 1.1987 N 0 0 1.2945 -4.2087 2.5191 N 0 0 -4.9772 -1.7897 -3.4854 P 0 0 -3.9865 -0.8930 -2.5836 O 0 0 -3.0393 -1.2578 -1.3305 P 0 0 -2.3280 0.1366 -0.9389 O 0 0 -1.3177 1.0776 -1.7752 P 0 0 1.4705 2.9463 -0.2166 C 0 0 2 0 0 0 1.9877 1.6115 -0.3413 O 0 0 1.3358 3.1870 1.2848 C 0 0 2 0 0 0 2.8513 1.3742 0.7801 C 0 0 1 0 0 0 2.5083 2.4066 1.8582 C 0 0 1 0 0 0 0.2175 3.0898 -1.0714 C 0 0 -0.7763 2.1465 -0.6908 O 0 0 -0.0474 0.1133 -2.0449 O 0 0 -1.9158 1.6784 -3.0145 O 0 0 -4.0817 -1.4977 -0.1186 O 0 0 -2.0902 -2.3962 -1.5680 O 0 0 -5.9259 -2.5639 -2.4318 O 0 0 -5.7198 -1.0297 -4.5457 O 0 0 -4.0240 -2.9617 -4.0620 O 0 0 3.6229 3.2748 2.0507 O 0 0 0.1209 2.6579 1.7936 O 0 0 -1.6304 -0.9507 1.7100 H 0 0 4.7791 -0.5811 1.2767 H 0 0 0.5544 -4.8583 2.7481 H 0 0 2.2575 -4.5138 2.5559 H 0 0 2.2407 3.6197 -0.6157 H 0 0 1.3624 4.2572 1.5143 H 0 0 3.8822 1.4941 0.4246 H 0 0 2.2862 1.9500 2.8281 H 0 0 0.4736 2.9397 -2.1262 H 0 0 -0.2064 4.0929 -0.9640 H 0 0 0.3854 -0.3238 -1.2811 H 0 0 -4.7247 -0.7900 0.0997 H 0 0 -6.6892 -2.0872 -2.0420 H 0 0 -3.5069 -3.5053 -3.4300 H 0 0 3.8266 3.7045 1.2026 H 0 0 0.1162 2.8064 2.7545 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 129 > 4.07932 > -11.04697 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3080 -1.9981 3.6941 N 0 0 -0.5847 -1.0089 2.8131 C 0 0 0.9793 -2.4352 3.8035 C 0 0 0.2562 -0.3584 1.9875 N 0 0 1.9369 -1.8191 2.9823 C 0 0 1.5102 -0.8151 2.1235 C 0 0 3.2893 -2.0238 2.8548 N 0 0 3.6790 -1.1631 1.9401 C 0 0 2.6378 -0.4073 1.4634 N 0 0 1.3125 -3.4416 4.6907 N 0 0 -3.3112 -2.2972 -4.7700 P 0 0 -2.8076 -1.4093 -3.5217 O 0 0 -3.6261 -0.5680 -2.4145 P 0 0 -2.4847 0.1700 -1.5468 O 0 0 -2.5802 1.2512 -0.3522 P 0 0 1.2703 2.0405 -0.6071 C 0 0 2 0 0 0 1.6087 0.6624 -0.3719 O 0 0 1.7063 2.7812 0.6539 C 0 0 2 0 0 0 2.7806 0.6346 0.4605 C 0 0 1 0 0 0 2.9681 2.0352 1.0512 C 0 0 1 0 0 0 -0.1917 2.1484 -1.0224 C 0 0 -1.0507 1.6443 -0.0094 O 0 0 -3.1891 2.5679 -1.0674 O 0 0 -3.3719 0.7812 0.8343 O 0 0 -4.2934 0.6334 -3.2659 O 0 0 -4.6001 -1.3765 -1.6081 O 0 0 -1.9570 -2.7610 -5.5190 O 0 0 -4.2394 -3.4216 -4.4140 O 0 0 -3.9447 -1.2132 -5.7887 O 0 0 4.1082 2.6515 0.4568 O 0 0 0.7446 2.6604 1.6913 O 0 0 -1.6232 -0.7000 2.7681 H 0 0 4.6937 -1.0393 1.5864 H 0 0 0.5940 -3.8590 5.2663 H 0 0 2.2678 -3.7625 4.7716 H 0 0 1.8901 2.3731 -1.4503 H 0 0 1.8649 3.8453 0.4521 H 0 0 3.6238 0.3458 -0.1790 H 0 0 3.1368 2.0212 2.1329 H 0 0 -0.3513 1.5691 -1.9377 H 0 0 -0.4535 3.1931 -1.2164 H 0 0 -2.7557 2.9196 -1.8737 H 0 0 -3.7134 1.2032 -3.8143 H 0 0 -1.4525 -3.5209 -5.1586 H 0 0 -3.3918 -0.4566 -6.0781 H 0 0 3.9811 2.6674 -0.5069 H 0 0 1.0994 3.1145 2.4745 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 130 > 4.08735 > -11.03894 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2244 -2.8452 4.0826 N 0 0 3.1303 -1.5418 4.4373 C 0 0 2.6636 -3.2448 2.9043 C 0 0 2.5415 -0.5281 3.7738 N 0 0 2.0207 -2.2620 2.1354 C 0 0 2.0056 -0.9637 2.6229 C 0 0 1.3657 -2.3318 0.9295 N 0 0 0.9611 -1.1028 0.6874 C 0 0 1.3305 -0.2346 1.6796 N 0 0 2.7335 -4.5637 2.4969 N 0 0 -4.5036 -0.8061 -1.7733 P 0 0 -2.9923 -0.6134 -2.3000 O 0 0 -2.2920 -0.9376 -3.7169 P 0 0 -0.7572 -0.4714 -3.5295 O 0 0 -0.1373 0.9977 -3.2727 P 0 0 -0.0363 2.5762 0.2250 C 0 0 2 0 0 0 1.1139 1.7343 0.4163 O 0 0 -1.1165 2.0054 1.1407 C 0 0 2 0 0 0 1.0616 1.1916 1.7468 C 0 0 1 0 0 0 -0.3106 1.5272 2.3356 C 0 0 1 0 0 0 -0.3445 2.6747 -1.2637 C 0 0 -0.6639 1.3997 -1.8009 O 0 0 1.4372 0.7030 -3.0512 O 0 0 -0.4400 1.9958 -4.3525 O 0 0 -2.1934 -2.5511 -3.7351 O 0 0 -2.9814 -0.3424 -4.9102 O 0 0 -4.8739 -2.3437 -2.1005 O 0 0 -4.7262 -0.4068 -0.3437 O 0 0 -5.3952 0.0271 -2.8344 O 0 0 -0.1764 2.5782 3.2892 O 0 0 -1.7755 0.8946 0.5497 O 0 0 3.5927 -1.2804 5.3832 H 0 0 0.4032 -0.7929 -0.1852 H 0 0 3.2067 -5.2423 3.0774 H 0 0 2.3200 -4.8552 1.6215 H 0 0 0.2484 3.5737 0.5831 H 0 0 -1.8671 2.7639 1.3853 H 0 0 1.8778 1.6509 2.3163 H 0 0 -0.7691 0.6783 2.8535 H 0 0 0.5272 3.0774 -1.7917 H 0 0 -1.1949 3.3411 -1.4374 H 0 0 1.7052 0.0527 -2.3679 H 0 0 -1.7497 -3.0067 -2.9886 H 0 0 -4.5603 -3.0471 -1.4933 H 0 0 -5.3112 -0.1818 -3.7891 H 0 0 0.2506 3.3360 2.8556 H 0 0 -2.4252 0.5632 1.1929 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 131 > 4.09244 > -11.03385 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7259 -2.7098 4.4758 N 0 0 2.9588 -1.6750 4.8937 C 0 0 3.8890 -2.9048 3.1353 C 0 0 2.2994 -0.7627 4.1537 N 0 0 3.2423 -2.0047 2.2745 C 0 0 2.4884 -0.9894 2.8443 C 0 0 3.2017 -1.9244 0.9036 N 0 0 2.4367 -0.8852 0.6438 C 0 0 1.9821 -0.2821 1.7858 N 0 0 4.6592 -3.9490 2.6591 N 0 0 -5.2336 1.0287 -2.6793 P 0 0 -4.3833 0.7115 -4.0126 O 0 0 -3.0638 -0.1844 -4.2581 P 0 0 -2.0507 0.2415 -3.0787 O 0 0 -0.5612 -0.2563 -2.7112 P 0 0 0.0773 2.2420 0.2739 C 0 0 2 0 0 0 1.3408 1.7439 0.7628 O 0 0 -0.9862 1.7550 1.2548 C 0 0 2 0 0 0 1.1032 0.8698 1.8794 C 0 0 1 0 0 0 -0.3712 0.5025 1.8417 C 0 0 1 0 0 0 -0.0867 1.8141 -1.1842 C 0 0 -0.2463 0.4050 -1.2723 O 0 0 -0.7618 -1.8210 -2.3553 O 0 0 0.4690 0.0086 -3.7706 O 0 0 -3.5326 -1.6744 -3.8400 O 0 0 -2.4935 -0.0803 -5.6426 O 0 0 -6.4411 1.9791 -3.1785 O 0 0 -5.6733 -0.1786 -1.9034 O 0 0 -4.2857 2.0412 -1.8482 O 0 0 -0.8821 0.2254 3.1346 O 0 0 -2.2339 1.4994 0.6406 O 0 0 2.8635 -1.5678 5.9688 H 0 0 2.1834 -0.5325 -0.3464 H 0 0 5.1071 -4.5779 3.3116 H 0 0 4.7765 -4.0919 1.6650 H 0 0 0.1306 3.3365 0.2999 H 0 0 -1.1460 2.5078 2.0364 H 0 0 1.3732 1.4162 2.7910 H 0 0 -0.5754 -0.3723 1.2145 H 0 0 0.8025 2.0902 -1.7604 H 0 0 -0.9608 2.3017 -1.6278 H 0 0 -1.4168 -2.0690 -1.6687 H 0 0 -3.9177 -1.8179 -2.9493 H 0 0 -7.2185 1.5681 -3.6131 H 0 0 -3.9706 2.8610 -2.2849 H 0 0 -0.6983 0.9903 3.7058 H 0 0 -2.8142 1.1021 1.3122 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 132 > 4.09507 > -11.03122 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2004 -3.3852 3.5391 N 0 0 3.7247 -2.1404 3.6344 C 0 0 2.1190 -3.5805 2.7300 C 0 0 3.3240 -1.0088 3.0232 N 0 0 1.6229 -2.4613 2.0430 C 0 0 2.2630 -1.2457 2.2362 C 0 0 0.5711 -2.3189 1.1703 N 0 0 0.5719 -1.0450 0.8402 C 0 0 1.5791 -0.3526 1.4555 N 0 0 1.5486 -4.8329 2.6022 N 0 0 -5.2055 -0.5833 -3.0554 P 0 0 -3.9399 -1.4530 -2.5604 O 0 0 -2.4854 -1.0525 -1.9873 P 0 0 -1.9335 0.0638 -3.0086 O 0 0 -0.6223 1.0007 -3.0307 P 0 0 0.9329 2.6902 -0.0480 C 0 0 2 0 0 0 1.6687 1.4555 -0.0405 O 0 0 0.0731 2.6576 1.2115 C 0 0 2 0 0 0 1.8704 1.0643 1.3292 C 0 0 1 0 0 0 0.9808 1.9520 2.2042 C 0 0 1 0 0 0 0.2303 2.8610 -1.3887 C 0 0 -0.7041 1.8177 -1.6362 O 0 0 0.5936 -0.0366 -2.7876 O 0 0 -0.4873 1.8525 -4.2593 O 0 0 -2.8207 -0.2194 -0.6434 O 0 0 -1.5658 -2.2208 -1.7799 O 0 0 -4.6207 0.3085 -4.2698 O 0 0 -6.4097 -1.4054 -3.4133 O 0 0 -5.4613 0.4929 -1.8786 O 0 0 1.7901 2.9037 2.8916 O 0 0 -1.1032 1.8872 1.0200 O 0 0 4.5828 -2.0435 4.2911 H 0 0 -0.1286 -0.5759 0.1648 H 0 0 1.9389 -5.6134 3.1126 H 0 0 0.7465 -4.9765 2.0036 H 0 0 1.6762 3.4928 0.0485 H 0 0 -0.2188 3.6674 1.5165 H 0 0 2.9349 1.2014 1.5517 H 0 0 0.4332 1.3862 2.9650 H 0 0 0.9792 2.8733 -2.1888 H 0 0 -0.3121 3.8111 -1.4156 H 0 0 0.9058 -0.5870 -3.5367 H 0 0 -3.4199 0.5549 -0.7019 H 0 0 -3.8272 0.8629 -4.1112 H 0 0 -6.2745 1.0405 -1.9042 H 0 0 2.3004 3.4062 2.2345 H 0 0 -1.5750 1.8557 1.8697 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 133 > 4.11056 > -11.01573 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8754 -4.0867 2.8690 N 0 0 3.0658 -3.6115 1.6154 C 0 0 2.1104 -3.3610 3.7354 C 0 0 2.5934 -2.4772 1.0637 N 0 0 1.5695 -2.1574 3.2575 C 0 0 1.8471 -1.7966 1.9473 C 0 0 0.7764 -1.2108 3.8605 N 0 0 0.5744 -0.2944 2.9374 C 0 0 1.1977 -0.6055 1.7589 N 0 0 1.8870 -3.8049 5.0250 N 0 0 -4.1145 -1.5129 -3.8903 P 0 0 -3.2631 -0.2020 -3.4886 O 0 0 -1.8979 -0.0125 -2.6502 P 0 0 -1.7088 1.5860 -2.5351 O 0 0 -2.5915 2.7265 -1.8103 P 0 0 0.1089 2.1545 -0.0250 C 0 0 2 0 0 0 -0.0952 0.7938 0.3884 O 0 0 1.4405 2.5603 0.5964 C 0 0 2 0 0 0 1.1923 0.1709 0.5317 C 0 0 1 0 0 0 2.2488 1.2785 0.5035 C 0 0 1 0 0 0 -1.0897 2.9946 0.3919 C 0 0 -2.2979 2.5663 -0.2297 O 0 0 -1.8678 4.1041 -2.2502 O 0 0 -4.0498 2.6678 -2.1678 O 0 0 -2.3032 -0.4670 -1.1529 O 0 0 -0.7097 -0.7341 -3.2166 O 0 0 -4.4065 -2.2381 -2.4760 O 0 0 -5.3287 -1.2430 -4.7290 O 0 0 -3.0201 -2.4788 -4.5854 O 0 0 2.9539 1.2323 -0.7345 O 0 0 1.2659 2.9128 1.9630 O 0 0 3.6815 -4.2285 0.9700 H 0 0 -0.0117 0.6048 3.0699 H 0 0 2.2958 -4.6773 5.3313 H 0 0 1.3218 -3.2649 5.6662 H 0 0 0.2078 2.1404 -1.1148 H 0 0 1.8862 3.4099 0.0696 H 0 0 1.3072 -0.5319 -0.3017 H 0 0 2.9909 1.1788 1.3022 H 0 0 -0.9277 4.0546 0.1742 H 0 0 -1.2632 2.9002 1.4689 H 0 0 -0.8998 4.1995 -2.1254 H 0 0 -3.0689 -0.0363 -0.7167 H 0 0 -5.1234 -1.8895 -1.9046 H 0 0 -3.3237 -3.3081 -5.0122 H 0 0 2.3091 1.2936 -1.4593 H 0 0 2.1449 3.1157 2.3260 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 134 > 4.12458 > -11.00171 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4460 -3.3056 -0.8341 N 0 0 2.9590 -2.1223 -1.2422 C 0 0 1.7257 -3.3410 0.3230 C 0 0 2.8535 -0.9138 -0.6588 N 0 0 1.5674 -2.1311 1.0168 C 0 0 2.1368 -0.9872 0.4741 C 0 0 0.9304 -1.8419 2.1972 N 0 0 1.1102 -0.5516 2.3732 C 0 0 1.8012 0.0256 1.3361 N 0 0 1.1840 -4.5262 0.7838 N 0 0 -4.8899 -1.4721 -1.4317 P 0 0 -4.0060 -0.6419 -0.3680 O 0 0 -2.5895 -0.9872 0.3242 P 0 0 -1.5245 -0.9660 -0.8855 O 0 0 -1.0558 0.1974 -1.9000 P 0 0 1.6834 2.7671 -0.6590 C 0 0 2 0 0 0 2.5458 1.7592 -0.1019 O 0 0 1.0681 3.4692 0.5394 C 0 0 2 0 0 0 2.1281 1.4460 1.2421 C 0 0 1 0 0 0 0.9503 2.3660 1.5663 C 0 0 1 0 0 0 0.7218 2.1118 -1.6550 C 0 0 -0.0827 1.1327 -1.0136 O 0 0 -0.0555 -0.5855 -2.9013 O 0 0 -2.1791 0.9198 -2.5852 O 0 0 -2.2510 0.3483 1.1683 O 0 0 -2.5837 -2.2502 1.1349 O 0 0 -6.2281 -0.5900 -1.6323 O 0 0 -4.1821 -1.8253 -2.7073 O 0 0 -5.4102 -2.7493 -0.5878 O 0 0 1.0406 2.8824 2.8864 O 0 0 -0.1816 4.0613 0.2453 O 0 0 3.5265 -2.1520 -2.1659 H 0 0 0.7540 0.0165 3.2216 H 0 0 1.3212 -5.3773 0.2560 H 0 0 0.6497 -4.5503 1.6417 H 0 0 2.3107 3.4714 -1.2177 H 0 0 1.7410 4.2578 0.8977 H 0 0 2.9842 1.6014 1.9088 H 0 0 -0.0189 1.8645 1.4899 H 0 0 1.3023 1.6149 -2.4395 H 0 0 0.0715 2.8584 -2.1216 H 0 0 0.6849 -1.1029 -2.5204 H 0 0 -2.2499 1.2132 0.7058 H 0 0 -6.1971 0.1878 -2.2289 H 0 0 -5.8922 -2.5957 0.2524 H 0 0 1.8981 3.3314 2.9791 H 0 0 -0.5455 4.4052 1.0789 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 135 > 4.14104 > -10.98525 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3532 -2.0849 6.1775 N 0 0 2.2264 -2.6577 5.6917 C 0 0 3.8371 -0.9671 5.5621 C 0 0 1.4730 -2.2774 4.6415 N 0 0 3.1211 -0.4853 4.4557 C 0 0 1.9819 -1.1755 4.0686 C 0 0 3.3364 0.5924 3.6310 N 0 0 2.3496 0.5595 2.7607 C 0 0 1.4996 -0.4904 2.9849 N 0 0 4.9857 -0.3481 6.0174 N 0 0 -3.1307 -0.5973 -7.1338 P 0 0 -3.0056 0.3599 -5.8419 O 0 0 -2.5095 0.0593 -4.3363 P 0 0 -2.7567 1.4446 -3.5456 O 0 0 -2.7070 1.7807 -1.9674 P 0 0 -0.7009 0.2650 0.4394 C 0 0 2 0 0 0 -0.3448 0.3818 1.8245 O 0 0 0.3375 -0.6695 -0.1745 C 0 0 2 0 0 0 0.3112 -0.8348 2.2231 C 0 0 1 0 0 0 0.6079 -1.6438 0.9573 C 0 0 1 0 0 0 -0.7977 1.6506 -0.1816 C 0 0 -1.1647 1.5381 -1.5482 O 0 0 -2.8691 3.3893 -1.9275 O 0 0 -3.7213 1.0363 -1.1475 O 0 0 -3.6529 -0.9201 -3.7466 O 0 0 -1.1125 -0.4807 -4.2287 O 0 0 -3.8663 0.3112 -8.2497 O 0 0 -1.8420 -1.2177 -7.5894 O 0 0 -4.2697 -1.6668 -6.7174 O 0 0 -0.2890 -2.7489 0.8774 O 0 0 1.5289 0.0436 -0.4804 O 0 0 1.8879 -3.5426 6.2199 H 0 0 2.2043 1.2679 1.9572 H 0 0 5.4773 -0.7284 6.8140 H 0 0 5.3417 0.4799 5.5581 H 0 0 -1.6840 -0.2211 0.3993 H 0 0 -0.0345 -1.1393 -1.0905 H 0 0 -0.3697 -1.3640 2.8999 H 0 0 1.6239 -2.0519 0.9421 H 0 0 0.1561 2.1851 -0.1174 H 0 0 -1.5242 2.2639 0.3640 H 0 0 -2.2603 3.9401 -2.4639 H 0 0 -4.5878 -0.6248 -3.7721 H 0 0 -3.3352 0.9610 -8.7564 H 0 0 -5.1424 -1.3354 -6.4174 H 0 0 -1.1992 -2.4086 0.8840 H 0 0 2.1762 -0.5993 -0.8168 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 136 > 4.16407 > -10.96222 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6646 -3.6902 1.8018 N 0 0 2.8548 -2.9617 0.9985 C 0 0 4.1203 -3.1256 2.9571 C 0 0 2.4075 -1.7041 1.1725 N 0 0 3.7089 -1.8119 3.2330 C 0 0 2.8745 -1.1841 2.3178 C 0 0 3.9837 -0.9781 4.2896 N 0 0 3.3302 0.1325 4.0262 C 0 0 2.6433 0.0598 2.8407 N 0 0 4.9507 -3.8287 3.8099 N 0 0 -5.9702 0.6898 -2.5727 P 0 0 -5.1466 0.9336 -3.9390 O 0 0 -3.7204 0.3762 -4.4484 P 0 0 -2.6934 0.7282 -3.2552 O 0 0 -1.1399 0.3512 -3.0359 P 0 0 0.6039 1.3450 0.3389 C 0 0 2 0 0 0 1.9205 1.1365 0.8708 O 0 0 -0.3529 0.7359 1.3592 C 0 0 2 0 0 0 1.8248 1.1349 2.3051 C 0 0 1 0 0 0 0.3433 1.0237 2.6767 C 0 0 1 0 0 0 0.5259 0.7743 -1.0681 C 0 0 -0.7824 0.9651 -1.5839 O 0 0 -1.1730 -1.2460 -2.7821 O 0 0 -0.2326 0.7866 -4.1501 O 0 0 -3.8797 -1.2301 -4.3576 O 0 0 -3.3042 0.8816 -5.7991 O 0 0 -6.4390 -0.8544 -2.6428 O 0 0 -5.2251 1.0592 -1.3232 O 0 0 -7.3416 1.5118 -2.8078 O 0 0 -0.1077 2.2693 3.2041 O 0 0 -0.4533 -0.6699 1.1717 O 0 0 2.5225 -3.4592 0.0938 H 0 0 3.3149 1.0149 4.6515 H 0 0 5.2252 -4.7727 3.5747 H 0 0 5.2877 -3.4080 4.6653 H 0 0 0.4370 2.4295 0.2984 H 0 0 -1.3548 1.1697 1.2798 H 0 0 2.2648 2.0752 2.6593 H 0 0 0.1522 0.2620 3.4395 H 0 0 0.7831 -0.2906 -1.0809 H 0 0 1.2476 1.2823 -1.7175 H 0 0 -1.7519 -1.5999 -2.0738 H 0 0 -4.1494 -1.6321 -3.5046 H 0 0 -6.8738 -1.2538 -1.8596 H 0 0 -7.8762 1.3217 -3.6078 H 0 0 0.0598 2.9616 2.5425 H 0 0 -1.0320 -1.0170 1.8717 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 137 > 4.17082 > -10.95547 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5539 -3.7442 4.6789 N 0 0 1.5391 -3.9465 3.8055 C 0 0 3.1030 -2.4980 4.7708 C 0 0 0.9571 -3.0629 2.9727 N 0 0 2.5690 -1.5021 3.9380 C 0 0 1.5250 -1.8531 3.0950 C 0 0 2.8898 -0.1748 3.7801 N 0 0 2.0600 0.2714 2.8604 C 0 0 1.2067 -0.7043 2.4209 N 0 0 4.1383 -2.2423 5.6501 N 0 0 -3.0523 -1.7865 -4.4188 P 0 0 -2.4665 -0.5004 -3.6433 O 0 0 -3.0270 1.0054 -3.4990 P 0 0 -1.9124 1.7551 -2.6122 O 0 0 -1.7658 3.2722 -2.0917 P 0 0 -0.4641 1.2395 0.1125 C 0 0 2 0 0 0 -0.3636 0.7604 1.4623 O 0 0 0.6413 0.5253 -0.6578 C 0 0 2 0 0 0 0.1618 -0.5789 1.4195 C 0 0 1 0 0 0 0.6534 -0.8444 -0.0062 C 0 0 1 0 0 0 -0.4105 2.7606 0.1031 C 0 0 -0.4041 3.2814 -1.2189 O 0 0 -1.3522 4.0847 -3.4272 O 0 0 -2.9770 3.8158 -1.3908 O 0 0 -2.8287 1.6299 -4.9764 O 0 0 -4.4244 1.1018 -2.9600 O 0 0 -4.3755 -2.2044 -3.5921 O 0 0 -3.2696 -1.5942 -5.8911 O 0 0 -2.0002 -2.9585 -4.0533 O 0 0 -0.2596 -1.7125 -0.6739 O 0 0 1.8906 1.1687 -0.4369 O 0 0 1.1433 -4.9556 3.7743 H 0 0 2.0360 1.2845 2.4822 H 0 0 4.4913 -2.9867 6.2353 H 0 0 4.5409 -1.3175 5.7189 H 0 0 -1.4391 0.9073 -0.2627 H 0 0 0.4422 0.5054 -1.7339 H 0 0 -0.6500 -1.2558 1.7104 H 0 0 1.6363 -1.3253 -0.0350 H 0 0 0.4883 3.1210 0.6164 H 0 0 -1.2571 3.1773 0.6614 H 0 0 -0.5724 3.7859 -3.9414 H 0 0 -1.9404 1.5936 -5.3911 H 0 0 -5.2026 -1.6957 -3.7320 H 0 0 -1.8104 -3.1473 -3.1099 H 0 0 -1.1471 -1.3187 -0.6308 H 0 0 2.5719 0.6452 -0.8924 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 138 > 4.17845 > -10.94784 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0669 -3.9136 0.3256 N 0 0 1.9411 -3.0665 -0.2667 C 0 0 0.2605 -3.4349 1.3164 C 0 0 2.1439 -1.7580 -0.0204 N 0 0 0.3958 -2.0791 1.6523 C 0 0 1.3269 -1.3262 0.9537 C 0 0 -0.2465 -1.3029 2.5840 N 0 0 0.2746 -0.1013 2.4485 C 0 0 1.2114 -0.0516 1.4525 N 0 0 -0.6483 -4.2607 1.9509 N 0 0 -3.0640 -2.8049 -2.6248 P 0 0 -2.9298 -1.2160 -2.3757 O 0 0 -1.9663 -0.3662 -1.3988 P 0 0 -2.4558 1.1625 -1.5659 O 0 0 -2.3497 2.4337 -0.5754 P 0 0 1.5910 2.6311 -0.7496 C 0 0 2 0 0 0 1.7502 1.2382 -0.4200 O 0 0 1.9957 3.4046 0.4993 C 0 0 2 0 0 0 1.9780 1.0944 0.9962 C 0 0 1 0 0 0 1.6510 2.4472 1.6208 C 0 0 1 0 0 0 0.1689 2.8491 -1.2725 C 0 0 -0.7802 2.6141 -0.2427 O 0 0 -2.7190 3.6885 -1.5267 O 0 0 -3.2186 2.3224 0.6451 O 0 0 -2.4757 -0.7712 0.0807 O 0 0 -0.5014 -0.5819 -1.6383 O 0 0 -3.3331 -3.4424 -1.1649 O 0 0 -4.0740 -3.1948 -3.6646 O 0 0 -1.5550 -3.2779 -2.9636 O 0 0 2.4291 2.6956 2.7797 O 0 0 1.3237 4.6421 0.6235 O 0 0 2.5585 -3.5011 -1.0453 H 0 0 -0.0015 0.7549 3.0475 H 0 0 -0.7158 -5.2319 1.6787 H 0 0 -1.2452 -3.9036 2.6845 H 0 0 2.2861 2.8567 -1.5664 H 0 0 3.0739 3.6064 0.4841 H 0 0 3.0335 0.8335 1.1457 H 0 0 0.6001 2.5600 1.9023 H 0 0 -0.0312 2.1634 -2.1017 H 0 0 0.0493 3.8761 -1.6311 H 0 0 -2.2294 3.8129 -2.3673 H 0 0 -3.4240 -0.6575 0.3033 H 0 0 -4.2408 -3.4125 -0.7944 H 0 0 -0.8406 -3.0771 -2.3220 H 0 0 3.3679 2.6169 2.5397 H 0 0 1.5642 5.0193 1.4869 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 139 > 4.18067 > -10.94562 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3897 -3.9192 0.4884 N 0 0 0.8932 -3.1548 -0.5091 C 0 0 0.3735 -3.4143 1.7558 C 0 0 1.4078 -1.9123 -0.4401 N 0 0 0.8857 -2.1200 1.9352 C 0 0 1.3734 -1.4545 0.8214 C 0 0 1.0001 -1.3311 3.0526 N 0 0 1.5351 -0.2057 2.6265 C 0 0 1.7948 -0.2319 1.2843 N 0 0 -0.1349 -4.1542 2.8066 N 0 0 -2.9538 -2.5497 -2.6685 P 0 0 -2.3752 -1.1623 -2.0861 O 0 0 -2.5602 -0.4264 -0.6632 P 0 0 -1.7282 0.9468 -0.8030 O 0 0 -1.9626 2.2833 -1.6762 P 0 0 1.3733 2.8249 -0.2360 C 0 0 2 0 0 0 1.2587 1.3921 -0.2745 O 0 0 2.1385 3.1334 1.0441 C 0 0 2 0 0 0 2.3570 0.8134 0.4507 C 0 0 1 0 0 0 3.1011 1.9632 1.1412 C 0 0 1 0 0 0 -0.0176 3.4340 -0.3374 C 0 0 -0.5612 3.0873 -1.6089 O 0 0 -2.0004 1.7412 -3.1993 O 0 0 -3.1666 3.0868 -1.2779 O 0 0 -4.1043 0.0524 -0.6718 O 0 0 -2.1805 -1.2608 0.5250 O 0 0 -4.5541 -2.4602 -2.4674 O 0 0 -2.5234 -2.8690 -4.0707 O 0 0 -2.5012 -3.6518 -1.5756 O 0 0 4.2932 2.2596 0.4127 O 0 0 1.2589 3.1248 2.1608 O 0 0 0.8774 -3.6043 -1.4960 H 0 0 1.7472 0.6468 3.2559 H 0 0 -0.4943 -5.0836 2.6371 H 0 0 -0.1490 -3.7761 3.7440 H 0 0 1.9663 3.1050 -1.1158 H 0 0 2.6281 4.1109 0.9908 H 0 0 3.0119 0.3139 -0.2742 H 0 0 3.4114 1.7347 2.1636 H 0 0 0.0283 4.5252 -0.2749 H 0 0 -0.6774 3.0638 0.4542 H 0 0 -1.2454 1.2087 -3.5287 H 0 0 -4.4280 0.6021 -1.4169 H 0 0 -5.0851 -1.9497 -3.1150 H 0 0 -2.7523 -3.5186 -0.6368 H 0 0 4.0548 2.4386 -0.5124 H 0 0 1.7961 3.2806 2.9562 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 140 > 4.18316 > -10.94313 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0542 -2.5201 5.1757 N 0 0 2.7105 -2.6748 5.2439 C 0 0 4.5723 -1.7131 4.2049 C 0 0 1.7587 -2.1263 4.4644 N 0 0 3.6617 -1.0932 3.3353 C 0 0 2.3106 -1.3408 3.5266 C 0 0 3.8504 -0.2437 2.2719 N 0 0 2.6406 0.0208 1.8256 C 0 0 1.6726 -0.6164 2.5543 N 0 0 5.9369 -1.5238 4.0937 N 0 0 -4.9734 -0.3886 -3.7214 P 0 0 -3.8749 -0.0471 -4.8542 O 0 0 -2.3590 0.4947 -4.7289 P 0 0 -2.4750 1.8235 -3.8221 O 0 0 -1.5012 2.4758 -2.7142 P 0 0 -0.9229 0.5021 0.6261 C 0 0 2 0 0 0 -0.1063 0.7163 1.7862 O 0 0 -0.5720 -0.8921 0.1138 C 0 0 2 0 0 0 0.2345 -0.5633 2.3488 C 0 0 1 0 0 0 -0.2813 -1.6448 1.3972 C 0 0 1 0 0 0 -0.7157 1.6396 -0.3609 C 0 0 -1.5060 1.3983 -1.5117 O 0 0 -0.0283 2.3377 -3.3671 O 0 0 -1.8764 3.8727 -2.3116 O 0 0 -1.6538 -0.5883 -3.7565 O 0 0 -1.6555 0.6948 -6.0397 O 0 0 -6.2910 -0.8297 -4.5453 O 0 0 -4.5294 -1.3794 -2.6847 O 0 0 -5.3771 1.0579 -3.1223 O 0 0 -1.4844 -2.2043 1.9187 O 0 0 0.6012 -0.8477 -0.6889 O 0 0 2.3549 -3.3293 6.0324 H 0 0 2.4146 0.6622 0.9848 H 0 0 6.5605 -1.9871 4.7404 H 0 0 6.3173 -0.9250 3.3733 H 0 0 -1.9680 0.5036 0.9621 H 0 0 -1.3864 -1.3194 -0.4799 H 0 0 -0.2361 -0.6205 3.3372 H 0 0 0.4280 -2.4680 1.2641 H 0 0 0.3380 1.7371 -0.6444 H 0 0 -1.0132 2.5901 0.0958 H 0 0 0.2789 1.4546 -3.6632 H 0 0 -2.0566 -0.7726 -2.8813 H 0 0 -6.3433 -1.7416 -4.9025 H 0 0 -5.6872 1.7556 -3.7379 H 0 0 -2.1193 -1.4844 2.0714 H 0 0 0.8131 -1.7611 -0.9465 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 141 > 4.20304 > -10.92325 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2471 -3.2017 3.7965 N 0 0 4.0027 -2.2689 3.1698 C 0 0 1.8935 -3.1710 3.6269 C 0 0 3.6050 -1.2656 2.3638 N 0 0 1.3753 -2.1601 2.8025 C 0 0 2.2702 -1.2730 2.2231 C 0 0 0.0873 -1.8542 2.4346 N 0 0 0.1951 -0.8030 1.6497 C 0 0 1.4975 -0.4131 1.4873 N 0 0 1.0803 -4.1010 4.2470 N 0 0 -4.8503 -1.3227 -3.8774 P 0 0 -3.3961 -0.8507 -3.3672 O 0 0 -2.8450 -0.4051 -1.9184 P 0 0 -1.3230 0.0567 -2.1892 O 0 0 -0.6979 1.2335 -3.0997 P 0 0 0.7423 2.3952 -0.3280 C 0 0 2 0 0 0 1.0514 0.9892 -0.3467 O 0 0 1.0138 2.8407 1.1061 C 0 0 2 0 0 0 1.9976 0.6993 0.6953 C 0 0 1 0 0 0 2.1963 1.9805 1.5039 C 0 0 1 0 0 0 -0.6932 2.6003 -0.7942 C 0 0 -0.8113 2.5814 -2.2139 O 0 0 0.8858 0.9067 -3.1151 O 0 0 -1.2960 1.3563 -4.4718 O 0 0 -3.6269 0.9779 -1.6199 O 0 0 -2.9933 -1.4457 -0.8467 O 0 0 -5.8590 -0.1387 -3.4410 O 0 0 -4.9167 -1.6842 -5.3329 O 0 0 -5.2423 -2.5341 -2.8809 O 0 0 3.4137 2.6090 1.1107 O 0 0 -0.0970 2.5343 1.9410 O 0 0 5.0714 -2.3411 3.3406 H 0 0 -0.6338 -0.2922 1.1790 H 0 0 1.4924 -4.8130 4.8343 H 0 0 0.0779 -4.0768 4.1172 H 0 0 1.4422 2.8793 -1.0197 H 0 0 1.2056 3.9169 1.1595 H 0 0 2.9223 0.3608 0.2136 H 0 0 2.2564 1.8002 2.5820 H 0 0 -1.0479 3.5868 -0.4785 H 0 0 -1.3661 1.8498 -0.3697 H 0 0 1.2238 0.2329 -3.7425 H 0 0 -3.5775 1.7028 -2.2789 H 0 0 -5.9075 0.6700 -3.9939 H 0 0 -5.2358 -2.3728 -1.9134 H 0 0 3.4008 2.7304 0.1464 H 0 0 0.1401 2.7925 2.8480 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 142 > 4.20827 > -10.91802 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3783 -2.1388 5.1523 N 0 0 0.9014 -1.9930 3.8939 C 0 0 2.5112 -1.4657 5.5049 C 0 0 1.3977 -1.2505 2.8864 N 0 0 3.1080 -0.6592 4.5229 C 0 0 2.5094 -0.6048 3.2712 C 0 0 4.2311 0.1312 4.5579 N 0 0 4.3166 0.6550 3.3547 C 0 0 3.2982 0.2380 2.5354 N 0 0 3.0377 -1.5823 6.7780 N 0 0 -5.6086 1.1234 -5.4015 P 0 0 -4.3076 0.6523 -4.5724 O 0 0 -4.0223 -0.6900 -3.7232 P 0 0 -2.5739 -0.4455 -3.0555 O 0 0 -1.6986 -1.3550 -2.0493 P 0 0 1.5801 0.1167 -0.4816 C 0 0 2 0 0 0 2.5892 -0.4216 0.3856 O 0 0 1.0048 1.3234 0.2550 C 0 0 2 0 0 0 3.1383 0.6614 1.1543 C 0 0 1 0 0 0 2.2165 1.8721 0.9854 C 0 0 1 0 0 0 0.5917 -0.9775 -0.8513 C 0 0 -0.4103 -0.4422 -1.7022 O 0 0 -2.5605 -1.3397 -0.6806 O 0 0 -1.3829 -2.7271 -2.5711 O 0 0 -5.0436 -0.5731 -2.4756 O 0 0 -4.1425 -1.9627 -4.5097 O 0 0 -5.7227 0.0773 -6.6271 O 0 0 -6.8613 1.2697 -4.5879 O 0 0 -5.1247 2.4872 -6.1228 O 0 0 2.8683 2.8542 0.1832 O 0 0 0.0357 0.9338 1.2196 O 0 0 -0.0018 -2.5499 3.6688 H 0 0 5.0863 1.3376 3.0207 H 0 0 2.5780 -2.1742 7.4563 H 0 0 3.8775 -1.0827 7.0373 H 0 0 2.0863 0.4664 -1.3909 H 0 0 0.5462 2.0446 -0.4292 H 0 0 4.1446 0.8570 0.7638 H 0 0 1.9620 2.3499 1.9372 H 0 0 0.1349 -1.4198 0.0410 H 0 0 1.1101 -1.7885 -1.3751 H 0 0 -2.8153 -0.4760 -0.2919 H 0 0 -5.0245 0.2362 -1.9219 H 0 0 -6.1031 -0.8109 -6.4582 H 0 0 -4.3213 2.4653 -6.6849 H 0 0 3.0998 2.4492 -0.6697 H 0 0 -0.7613 0.6546 0.7381 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 143 > 4.21055 > -10.91574 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1299 -3.4362 3.1412 N 0 0 -0.0264 -2.9638 1.8823 C 0 0 1.0055 -2.8029 3.9739 C 0 0 0.5793 -1.9140 1.2958 N 0 0 1.6879 -1.6900 3.4574 C 0 0 1.4299 -1.3186 2.1448 C 0 0 2.6133 -0.8485 4.0256 N 0 0 2.9135 0.0156 3.0804 C 0 0 2.2279 -0.2301 1.9184 N 0 0 1.2037 -3.2501 5.2671 N 0 0 -3.3022 2.6784 -1.7943 P 0 0 -2.7451 1.2059 -2.1427 O 0 0 -3.2221 0.0952 -3.2102 P 0 0 -2.2298 -1.1563 -2.9899 O 0 0 -1.4941 -1.7695 -1.6919 P 0 0 1.8260 0.3569 -1.5619 C 0 0 2 0 0 0 2.4204 -0.3228 -0.4319 O 0 0 1.3598 1.7216 -1.0541 C 0 0 2 0 0 0 2.3636 0.5525 0.7059 C 0 0 1 0 0 0 1.2122 1.5054 0.4385 C 0 0 1 0 0 0 0.7643 -0.5496 -2.1807 C 0 0 -0.3481 -0.6951 -1.3070 O 0 0 -2.5775 -1.5926 -0.5042 O 0 0 -0.9996 -3.1769 -1.8646 O 0 0 -4.6288 -0.4305 -2.6104 O 0 0 -3.3011 0.5788 -4.6292 O 0 0 -4.8964 2.4964 -1.6077 O 0 0 -2.6182 3.3523 -0.6404 O 0 0 -3.1792 3.4813 -3.1924 O 0 0 1.3432 2.7171 1.1603 O 0 0 0.1609 2.1624 -1.6569 O 0 0 -0.7348 -3.5052 1.2646 H 0 0 3.6156 0.8326 3.1781 H 0 0 0.6958 -4.0581 5.6004 H 0 0 1.8573 -2.7826 5.8808 H 0 0 2.6234 0.4961 -2.3014 H 0 0 2.1289 2.4767 -1.2592 H 0 0 3.3226 1.0832 0.7662 H 0 0 0.2348 1.0736 0.6807 H 0 0 1.1881 -1.5418 -2.3689 H 0 0 0.4097 -0.1316 -3.1284 H 0 0 -2.9133 -0.6940 -0.3000 H 0 0 -4.6568 -0.7754 -1.6930 H 0 0 -5.2378 2.1479 -0.7569 H 0 0 -3.6094 3.1092 -3.9915 H 0 0 2.2102 3.1047 0.9526 H 0 0 -0.1121 2.9783 -1.2037 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 144 > 4.21525 > -10.91104 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1587 -3.4186 3.9905 N 0 0 0.7613 -2.9522 2.7832 C 0 0 2.1109 -2.7254 4.6788 C 0 0 1.1821 -1.8562 2.1235 N 0 0 2.6152 -1.5618 4.0762 C 0 0 2.1160 -1.2025 2.8313 C 0 0 3.5587 -0.6574 4.4993 N 0 0 3.6341 0.2331 3.5346 C 0 0 2.7831 -0.0546 2.4980 N 0 0 2.5511 -3.1614 5.9148 N 0 0 -5.3800 0.1081 -3.0629 P 0 0 -4.1168 1.0565 -2.7461 O 0 0 -2.8852 1.6068 -3.6277 P 0 0 -2.0683 0.2889 -4.0765 O 0 0 -1.1930 -0.7736 -3.2334 P 0 0 1.4692 0.5329 -0.6795 C 0 0 2 0 0 0 2.4409 -0.0988 0.1660 O 0 0 0.5430 1.2924 0.2655 C 0 0 2 0 0 0 2.6520 0.7577 1.3009 C 0 0 1 0 0 0 1.4922 1.7569 1.3557 C 0 0 1 0 0 0 0.8024 -0.5077 -1.5642 C 0 0 -0.1433 0.1335 -2.4052 O 0 0 -2.2209 -1.3057 -2.1033 O 0 0 -0.5738 -1.8583 -4.0667 O 0 0 -3.5680 2.1037 -5.0060 O 0 0 -2.0469 2.6487 -2.9454 O 0 0 -4.8400 -0.9921 -4.1151 O 0 0 -6.0438 -0.4730 -1.8482 O 0 0 -6.3567 1.0358 -3.9565 O 0 0 1.9781 3.0633 1.0559 O 0 0 -0.4263 0.4141 0.8236 O 0 0 0.0022 -3.5421 2.2810 H 0 0 4.2803 1.1005 3.5303 H 0 0 2.1636 -4.0052 6.3146 H 0 0 3.2578 -2.6461 6.4220 H 0 0 2.0046 1.2549 -1.3104 H 0 0 0.0206 2.1052 -0.2491 H 0 0 3.6153 1.2608 1.1506 H 0 0 1.0205 1.8067 2.3424 H 0 0 0.3159 -1.2872 -0.9674 H 0 0 1.5525 -1.0076 -2.1869 H 0 0 -2.6675 -0.6524 -1.5240 H 0 0 -4.0649 1.4565 -5.5499 H 0 0 -4.3308 -1.7599 -3.7784 H 0 0 -6.0134 1.4466 -4.7775 H 0 0 2.3941 3.0414 0.1775 H 0 0 -0.9615 0.9306 1.4500 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 145 > 4.21579 > -10.9105 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1555 -2.6830 1.9659 N 0 0 -1.2412 -1.3348 1.8934 C 0 0 0.0364 -3.2775 1.6752 C 0 0 -0.2877 -0.4467 1.5538 N 0 0 1.1028 -2.4358 1.3225 C 0 0 0.8707 -1.0672 1.2865 C 0 0 2.4053 -2.7156 0.9906 N 0 0 2.9584 -1.5436 0.7686 C 0 0 2.0725 -0.5098 0.9417 N 0 0 0.1741 -4.6516 1.7317 N 0 0 -2.5717 -2.2576 -2.1682 P 0 0 -2.5446 -1.0656 -1.0842 O 0 0 -3.2076 0.4040 -1.0685 P 0 0 -2.5676 1.1638 -2.3380 O 0 0 -1.0705 1.6715 -2.6591 P 0 0 1.5371 2.7466 -0.2819 C 0 0 2 0 0 0 1.8095 1.3466 -0.4560 O 0 0 1.0810 2.8686 1.1681 C 0 0 2 0 0 0 2.4086 0.8888 0.7671 C 0 0 1 0 0 0 1.9612 1.8479 1.8796 C 0 0 1 0 0 0 0.5981 3.2382 -1.3752 C 0 0 -0.6440 2.5474 -1.3682 O 0 0 -0.1724 0.3330 -2.5293 O 0 0 -0.9400 2.3779 -3.9782 O 0 0 -4.7378 0.1465 -1.5224 O 0 0 -3.0693 1.1432 0.2303 O 0 0 -4.0235 -2.9456 -1.9997 O 0 0 -2.2368 -1.8514 -3.5737 O 0 0 -1.5685 -3.3618 -1.5454 O 0 0 3.1059 2.4940 2.4339 O 0 0 -0.2828 2.5023 1.3094 O 0 0 -2.2106 -0.9153 2.1391 H 0 0 3.9891 -1.3829 0.4823 H 0 0 -0.6182 -5.2232 1.9913 H 0 0 1.0589 -5.0907 1.5163 H 0 0 2.4951 3.2713 -0.3993 H 0 0 1.2024 3.8920 1.5373 H 0 0 3.4967 0.9400 0.6320 H 0 0 1.4530 1.3448 2.7071 H 0 0 1.0799 3.1078 -2.3506 H 0 0 0.3891 4.3043 -1.2430 H 0 0 -0.2112 -0.1845 -1.6969 H 0 0 -4.9102 -0.2939 -2.3814 H 0 0 -4.8009 -2.5297 -2.4289 H 0 0 -1.7382 -3.6966 -0.6393 H 0 0 3.5557 2.9822 1.7234 H 0 0 -0.5029 2.5506 2.2553 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 146 > 4.23337 > -10.89292 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8023 -3.4788 2.4415 N 0 0 4.3719 -2.3946 1.8638 C 0 0 2.4453 -3.5094 2.5826 C 0 0 3.7766 -1.2863 1.3825 N 0 0 1.7281 -2.3989 2.1111 C 0 0 2.4456 -1.3586 1.5394 C 0 0 0.3832 -2.1176 2.1040 N 0 0 0.2841 -0.9306 1.5438 C 0 0 1.5050 -0.4293 1.1801 N 0 0 1.8187 -4.5930 3.1690 N 0 0 -4.9140 -1.0219 -2.8260 P 0 0 -3.3258 -1.2846 -2.8971 O 0 0 -2.1244 -1.1452 -1.8318 P 0 0 -2.0743 0.4248 -1.4654 O 0 0 -1.7581 1.7232 -2.3699 P 0 0 0.2934 2.6090 0.1382 C 0 0 2 0 0 0 0.6253 1.2521 -0.2069 O 0 0 0.8444 2.8060 1.5470 C 0 0 2 0 0 0 1.7832 0.8468 0.5415 C 0 0 1 0 0 0 2.1056 1.9653 1.5322 C 0 0 1 0 0 0 -1.2106 2.8105 0.0089 C 0 0 -1.6103 2.9679 -1.3496 O 0 0 -0.2550 1.4645 -2.9077 O 0 0 -2.7491 1.9594 -3.4742 O 0 0 -2.7014 -1.8209 -0.4816 O 0 0 -0.8117 -1.7101 -2.2916 O 0 0 -5.0972 0.2502 -1.8474 O 0 0 -5.5845 -0.8764 -4.1615 O 0 0 -5.4779 -2.2559 -1.9466 O 0 0 3.2022 2.7346 1.0446 O 0 0 -0.0615 2.2839 2.5121 O 0 0 5.4528 -2.4243 1.7782 H 0 0 -0.6419 -0.3962 1.3809 H 0 0 2.3717 -5.3728 3.4972 H 0 0 0.8131 -4.6137 3.2714 H 0 0 0.8248 3.2501 -0.5757 H 0 0 1.0153 3.8650 1.7641 H 0 0 2.5942 0.6777 -0.1763 H 0 0 2.3863 1.5908 2.5218 H 0 0 -1.5058 3.7323 0.5208 H 0 0 -1.7750 1.9848 0.4533 H 0 0 0.4596 1.2732 -2.2646 H 0 0 -3.5130 -1.4500 -0.0751 H 0 0 -4.9470 1.1500 -2.2078 H 0 0 -5.1064 -2.4201 -1.0545 H 0 0 2.9893 3.0408 0.1470 H 0 0 0.3510 2.3896 3.3863 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 147 > 4.24084 > -10.88545 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5138 -1.7447 5.6444 N 0 0 2.4843 -0.8660 5.6730 C 0 0 3.9092 -2.2523 4.4410 C 0 0 1.7539 -0.3911 4.6457 N 0 0 3.2094 -1.8203 3.3035 C 0 0 2.1757 -0.9127 3.4831 C 0 0 3.3511 -2.1326 1.9727 N 0 0 2.4256 -1.4291 1.3554 C 0 0 1.6897 -0.6701 2.2254 N 0 0 4.9558 -3.1517 4.3622 N 0 0 -3.0965 -1.5129 -4.0021 P 0 0 -4.1223 -0.2871 -4.2088 O 0 0 -4.2309 1.1546 -3.4944 P 0 0 -2.8749 1.9281 -3.9018 O 0 0 -1.5873 2.3469 -3.0226 P 0 0 -0.2620 0.8705 -0.1694 C 0 0 2 0 0 0 0.9064 0.8971 0.6628 O 0 0 -1.0180 -0.3948 0.2222 C 0 0 2 0 0 0 0.5946 0.2253 1.8959 C 0 0 1 0 0 0 -0.7481 -0.4879 1.7130 C 0 0 1 0 0 0 0.1527 0.9736 -1.6288 C 0 0 -0.9952 0.9507 -2.4634 O 0 0 -0.5116 2.8015 -4.1418 O 0 0 -1.8703 3.3862 -1.9765 O 0 0 -5.3657 1.9107 -4.3636 O 0 0 -4.5109 1.1066 -2.0203 O 0 0 -1.7119 -1.0229 -4.6742 O 0 0 -2.9674 -1.9992 -2.5882 O 0 0 -3.6315 -2.6336 -5.0379 O 0 0 -1.7588 0.2113 2.4359 O 0 0 -0.4620 -1.5290 -0.4313 O 0 0 2.2127 -0.4957 6.6555 H 0 0 2.2496 -1.4314 0.2886 H 0 0 5.4352 -3.4343 5.2061 H 0 0 5.2496 -3.5271 3.4707 H 0 0 -0.8695 1.7440 0.0987 H 0 0 -2.0793 -0.3267 -0.0371 H 0 0 0.5499 0.9907 2.6792 H 0 0 -0.7369 -1.5173 2.0857 H 0 0 0.8103 0.1464 -1.9169 H 0 0 0.7315 1.8897 -1.7966 H 0 0 -0.2953 2.1814 -4.8703 H 0 0 -5.2506 1.9829 -5.3349 H 0 0 -1.1221 -0.4277 -4.1643 H 0 0 -3.7344 -2.3938 -5.9833 H 0 0 -1.7622 1.1377 2.1415 H 0 0 -0.9505 -2.3112 -0.1228 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 148 > 4.25075 > -10.87554 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6622 -1.4326 5.7677 N 0 0 3.6758 -0.1107 5.4729 C 0 0 3.1524 -2.3034 4.8496 C 0 0 3.2413 0.5088 4.3580 N 0 0 2.6710 -1.7577 3.6500 C 0 0 2.7499 -0.3830 3.4837 C 0 0 2.1047 -2.3448 2.5454 N 0 0 1.8446 -1.3504 1.7237 C 0 0 2.2165 -0.1401 2.2446 N 0 0 3.1171 -3.6617 5.1025 N 0 0 -5.3241 -1.6540 -5.1642 P 0 0 -3.9772 -1.0000 -4.5649 O 0 0 -2.6276 -1.6830 -4.0027 P 0 0 -1.7811 -0.4680 -3.3613 O 0 0 -2.1954 0.6853 -2.3103 P 0 0 0.8096 1.6294 -0.2851 C 0 0 2 0 0 0 2.0110 1.0060 0.1979 O 0 0 -0.1342 1.7170 0.9113 C 0 0 2 0 0 0 2.0823 1.1704 1.6258 C 0 0 1 0 0 0 0.8262 1.9236 2.0658 C 0 0 1 0 0 0 0.2888 0.8543 -1.4863 C 0 0 -0.8376 1.5183 -2.0379 O 0 0 -3.0778 1.7062 -3.2014 O 0 0 -2.8925 0.1891 -1.0769 O 0 0 -3.1326 -2.5174 -2.7128 O 0 0 -1.8746 -2.5011 -5.0111 O 0 0 -4.8629 -2.3886 -6.5273 O 0 0 -6.0812 -2.5316 -4.2104 O 0 0 -6.1633 -0.3785 -5.6959 O 0 0 1.1242 3.3090 2.2139 O 0 0 -0.8275 0.4893 1.0957 O 0 0 4.0924 0.5341 6.2393 H 0 0 1.3886 -1.4552 0.7488 H 0 0 3.4770 -4.0171 5.9776 H 0 0 2.7396 -4.3037 4.4189 H 0 0 1.0802 2.6453 -0.6002 H 0 0 -0.8671 2.5204 0.7877 H 0 0 3.0014 1.7254 1.8468 H 0 0 0.4314 1.5707 3.0242 H 0 0 0.0489 -0.1817 -1.2204 H 0 0 1.0636 0.7990 -2.2590 H 0 0 -2.6867 2.0746 -4.0221 H 0 0 -3.6321 -2.0483 -2.0104 H 0 0 -4.4375 -3.2705 -6.4701 H 0 0 -5.7418 0.2324 -6.3375 H 0 0 1.5299 3.6282 1.3903 H 0 0 -1.3739 0.5789 1.8953 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 149 > 4.25456 > -10.87173 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1502 -3.1151 4.2951 N 0 0 3.1183 -2.2761 3.8567 C 0 0 0.8930 -2.9922 3.7791 C 0 0 3.0279 -1.2899 2.9437 N 0 0 0.6924 -1.9915 2.8158 C 0 0 1.7784 -1.2049 2.4614 C 0 0 -0.4266 -1.6117 2.1152 N 0 0 -0.0313 -0.6147 1.3520 C 0 0 1.2968 -0.3299 1.5235 N 0 0 -0.1289 -3.8232 4.1981 N 0 0 -3.4976 -2.5095 -4.8287 P 0 0 -3.3088 -1.0602 -4.1466 O 0 0 -2.5624 -0.5943 -2.7948 P 0 0 -2.8253 0.9977 -2.7138 O 0 0 -2.4395 2.0557 -1.5557 P 0 0 1.3438 2.4037 -0.5912 C 0 0 2 0 0 0 1.4981 0.9768 -0.4316 O 0 0 2.2083 3.0305 0.4941 C 0 0 2 0 0 0 2.0700 0.7061 0.8607 C 0 0 1 0 0 0 2.0908 2.0248 1.6210 C 0 0 1 0 0 0 -0.1425 2.7468 -0.5028 C 0 0 -0.8242 2.0450 -1.5362 O 0 0 -2.8074 3.4850 -2.2157 O 0 0 -3.1019 1.7904 -0.2345 O 0 0 -3.4950 -1.1903 -1.6164 O 0 0 -1.1176 -0.9919 -2.7054 O 0 0 -4.0968 -3.4525 -3.6620 O 0 0 -4.3012 -2.5067 -6.0966 O 0 0 -1.9860 -3.0547 -5.0091 O 0 0 3.1895 2.1058 2.5124 O 0 0 1.7694 4.3173 0.8787 O 0 0 4.0972 -2.4188 4.3011 H 0 0 -0.6647 -0.0723 0.6642 H 0 0 0.0563 -4.5299 4.8968 H 0 0 -1.0595 -3.7305 3.8139 H 0 0 1.7124 2.6642 -1.5897 H 0 0 3.2481 3.1105 0.1541 H 0 0 3.0767 0.3039 0.6958 H 0 0 1.1784 2.1911 2.2054 H 0 0 -0.3107 3.8191 -0.6412 H 0 0 -0.5624 2.4398 0.4598 H 0 0 -2.4249 3.7146 -3.0891 H 0 0 -4.4491 -0.9634 -1.6075 H 0 0 -5.0528 -3.3960 -3.4506 H 0 0 -1.4013 -3.0984 -4.2227 H 0 0 4.0058 1.9584 2.0053 H 0 0 2.3084 4.5944 1.6392 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 150 > 4.29107 > -10.83522 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4472 -3.9157 2.0536 N 0 0 2.4822 -3.4050 1.2537 C 0 0 4.0048 -3.1101 3.0028 C 0 0 1.9630 -2.1631 1.2495 N 0 0 3.5294 -1.7913 3.0819 C 0 0 2.5343 -1.4020 2.1953 C 0 0 3.8729 -0.7516 3.9111 N 0 0 3.1046 0.2492 3.5398 C 0 0 2.2764 -0.0928 2.5010 N 0 0 4.9932 -3.5859 3.8443 N 0 0 -4.8292 1.3378 -2.6141 P 0 0 -4.4089 0.3495 -3.8156 O 0 0 -3.1357 0.3126 -4.8040 P 0 0 -1.8543 0.1081 -3.8464 O 0 0 -0.8479 1.1734 -3.1688 P 0 0 -0.1992 0.5415 0.1462 C 0 0 2 0 0 0 1.1974 0.5231 0.4956 O 0 0 -0.9346 0.1050 1.4071 C 0 0 2 0 0 0 1.3102 0.8114 1.8991 C 0 0 1 0 0 0 -0.0885 0.7083 2.5120 C 0 0 1 0 0 0 -0.4226 -0.3439 -1.0709 C 0 0 0.1241 0.2888 -2.2256 O 0 0 0.1176 1.5989 -4.3949 O 0 0 -1.5143 2.3330 -2.4875 O 0 0 -3.2854 -1.1230 -5.5334 O 0 0 -3.0364 1.4748 -5.7487 O 0 0 -3.9213 0.8771 -1.3606 O 0 0 -4.7426 2.7980 -2.9499 O 0 0 -6.3085 0.8275 -2.2087 O 0 0 -0.5635 2.0136 2.8331 O 0 0 -0.9297 -1.3120 1.5227 O 0 0 2.0736 -4.0894 0.5182 H 0 0 3.1010 1.2357 3.9829 H 0 0 5.3052 -4.5436 3.7576 H 0 0 5.4051 -2.9867 4.5468 H 0 0 -0.4401 1.5852 -0.0890 H 0 0 -1.9734 0.4495 1.4016 H 0 0 1.7230 1.8237 1.9897 H 0 0 -0.1055 0.1214 3.4361 H 0 0 -1.4879 -0.5381 -1.2298 H 0 0 0.0927 -1.3034 -0.9643 H 0 0 0.5890 0.8963 -4.8907 H 0 0 -3.3609 -1.9294 -4.9805 H 0 0 -3.9333 1.4165 -0.5414 H 0 0 -6.4369 -0.1179 -1.9806 H 0 0 -0.5541 2.5516 2.0234 H 0 0 -1.3614 -1.5375 2.3643 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 151 > 4.30186 > -10.82443 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0473 -3.1795 -0.2692 N 0 0 2.0776 -2.3253 -0.4714 C 0 0 0.0840 -2.8399 0.6347 C 0 0 2.3080 -1.1316 0.1083 N 0 0 0.2290 -1.6089 1.2924 C 0 0 1.3358 -0.8330 0.9849 C 0 0 -0.5430 -0.9886 2.2411 N 0 0 0.0839 0.1371 2.5115 C 0 0 1.2202 0.2934 1.7649 N 0 0 -0.9787 -3.6859 0.8879 N 0 0 -4.0929 -3.0860 -1.2679 P 0 0 -3.1174 -1.8021 -1.2220 O 0 0 -2.3958 -0.9769 -2.4060 P 0 0 -1.5846 0.1933 -1.6481 O 0 0 -0.5878 1.3317 -2.2098 P 0 0 1.7814 3.1355 0.2610 C 0 0 2 0 0 0 2.3656 1.8300 0.4389 O 0 0 1.0915 3.5067 1.5752 C 0 0 2 0 0 0 2.1784 1.3879 1.7966 C 0 0 1 0 0 0 1.8134 2.6421 2.5901 C 0 0 1 0 0 0 0.9199 3.1067 -0.9962 C 0 0 -0.0662 2.0875 -0.8827 O 0 0 0.6990 0.4892 -2.7098 O 0 0 -1.1897 2.2287 -3.2522 O 0 0 -1.2344 -1.9791 -2.9158 O 0 0 -3.3212 -0.4951 -3.4850 O 0 0 -4.2896 -3.5106 0.2781 O 0 0 -5.3741 -2.8791 -2.0221 O 0 0 -3.1595 -4.2641 -1.8632 O 0 0 3.0132 3.2952 3.0081 O 0 0 -0.2912 3.1875 1.5619 O 0 0 2.8151 -2.6460 -1.1992 H 0 0 -0.2552 0.8620 3.2374 H 0 0 -1.0346 -4.5750 0.4106 H 0 0 -1.6919 -3.4327 1.5583 H 0 0 2.6220 3.8211 0.0978 H 0 0 1.1874 4.5801 1.7690 H 0 0 3.1237 0.9540 2.1437 H 0 0 1.2327 2.4422 3.4931 H 0 0 1.5506 2.8936 -1.8660 H 0 0 0.4194 4.0669 -1.1535 H 0 0 1.1405 -0.1173 -2.0787 H 0 0 -0.5924 -2.3316 -2.2637 H 0 0 -4.9318 -3.0134 0.8280 H 0 0 -2.3060 -4.4613 -1.4227 H 0 0 3.5794 3.4280 2.2291 H 0 0 -0.6525 3.4152 2.4356 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 152 > 4.31605 > -10.81024 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4921 -1.6344 4.6344 N 0 0 -0.7540 -0.7238 3.6681 C 0 0 0.5972 -2.4433 4.4932 C 0 0 -0.0709 -0.4809 2.5340 N 0 0 1.3770 -2.2714 3.3384 C 0 0 0.9909 -1.2947 2.4301 C 0 0 2.5121 -2.9136 2.9064 N 0 0 2.8134 -2.3396 1.7622 C 0 0 1.9229 -1.3501 1.4289 N 0 0 0.9091 -3.3856 5.4556 N 0 0 -0.8972 -0.2153 -4.3697 P 0 0 -2.4777 -0.5223 -4.4052 O 0 0 -3.6306 -0.4489 -3.2810 P 0 0 -3.6276 1.0796 -2.7646 O 0 0 -3.0445 1.7421 -1.4122 P 0 0 0.7429 1.2557 -0.5345 C 0 0 2 0 0 0 0.7138 -0.1454 -0.2024 O 0 0 1.8193 1.8582 0.3591 C 0 0 2 0 0 0 2.0284 -0.5320 0.2312 C 0 0 1 0 0 0 2.8466 0.7452 0.4362 C 0 0 1 0 0 0 -0.6495 1.8413 -0.3578 C 0 0 -1.4818 1.3346 -1.3959 O 0 0 -3.0338 3.3229 -1.7537 O 0 0 -3.8065 1.3794 -0.1703 O 0 0 -4.9914 -0.5432 -4.1501 O 0 0 -3.5193 -1.4804 -2.1962 O 0 0 -0.3155 -0.9091 -5.7081 O 0 0 -0.5512 1.2408 -4.2460 O 0 0 -0.3133 -1.1385 -3.1799 O 0 0 3.7920 0.8786 -0.6227 O 0 0 1.3012 2.1195 1.6572 O 0 0 -1.6317 -0.1078 3.8310 H 0 0 3.6593 -2.5913 1.1368 H 0 0 0.3249 -3.4753 6.2757 H 0 0 1.7197 -3.9808 5.3512 H 0 0 1.0450 1.3146 -1.5879 H 0 0 2.2053 2.7942 -0.0567 H 0 0 2.4537 -1.1711 -0.5522 H 0 0 3.4102 0.7444 1.3747 H 0 0 -0.6234 2.9325 -0.4344 H 0 0 -1.0866 1.5508 0.6026 H 0 0 -2.5657 3.6286 -2.5595 H 0 0 -5.1333 0.0988 -4.8779 H 0 0 -0.4852 -1.8633 -5.8588 H 0 0 -0.4827 -2.1043 -3.2012 H 0 0 3.3117 0.8645 -1.4677 H 0 0 2.0335 2.4562 2.2013 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 153 > 4.31944 > -10.80685 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0663 -3.1995 3.7266 N 0 0 1.4429 -1.9415 4.0574 C 0 0 0.8068 -3.4826 2.4173 C 0 0 1.6083 -0.8731 3.2541 N 0 0 0.9510 -2.4341 1.4958 C 0 0 1.3421 -1.1943 1.9785 C 0 0 0.7731 -2.3864 0.1352 N 0 0 1.0454 -1.1439 -0.2030 C 0 0 1.3899 -0.3796 0.8776 N 0 0 0.4187 -4.7513 2.0298 N 0 0 -1.7770 -1.9622 -2.8580 P 0 0 -1.9925 -1.3143 -1.3956 O 0 0 -3.0315 -0.1970 -0.8691 P 0 0 -2.9355 0.9952 -1.9477 O 0 0 -2.0030 2.3058 -2.0492 P 0 0 1.5425 2.7467 -0.7039 C 0 0 2 0 0 0 2.1042 1.4437 -0.4456 O 0 0 0.9509 3.2250 0.6171 C 0 0 2 0 0 0 1.7420 1.0292 0.8846 C 0 0 1 0 0 0 0.6006 1.9339 1.3220 C 0 0 1 0 0 0 0.5914 2.6579 -1.8987 C 0 0 -0.5209 1.8114 -1.6293 O 0 0 -1.8997 2.5469 -3.6460 O 0 0 -2.5217 3.4853 -1.2789 O 0 0 -4.4759 -0.8577 -1.1741 O 0 0 -2.8355 0.2225 0.5582 O 0 0 -0.5800 -3.0298 -2.6692 O 0 0 -3.0154 -2.5273 -3.4905 O 0 0 -1.0825 -0.7750 -3.7083 O 0 0 0.5593 2.1048 2.7282 O 0 0 -0.1655 4.0738 0.4565 O 0 0 1.6367 -1.7736 5.1113 H 0 0 1.0033 -0.7524 -1.2100 H 0 0 0.3239 -5.4790 2.7249 H 0 0 0.2266 -4.9581 1.0590 H 0 0 2.3717 3.4045 -0.9897 H 0 0 1.7094 3.7770 1.1862 H 0 0 2.6289 1.1353 1.5213 H 0 0 -0.3794 1.5623 1.0053 H 0 0 1.1148 2.2258 -2.7579 H 0 0 0.2454 3.6588 -2.1790 H 0 0 -1.5965 1.8088 -4.2164 H 0 0 -4.6762 -1.1578 -2.0862 H 0 0 -0.7826 -3.9053 -2.2762 H 0 0 -0.2616 -0.3634 -3.3638 H 0 0 1.4307 2.4188 3.0236 H 0 0 -0.5360 4.2408 1.3399 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 154 > 4.33251 > -10.79378 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5972 -1.0316 4.6312 N 0 0 -0.6128 0.0615 3.8333 C 0 0 0.1058 -2.1277 4.2249 C 0 0 -0.0099 0.2433 2.6436 N 0 0 0.7721 -2.0407 2.9922 C 0 0 0.6709 -0.8538 2.2793 C 0 0 1.5489 -2.9484 2.3137 N 0 0 1.9154 -2.3281 1.2133 C 0 0 1.4098 -1.0550 1.1446 N 0 0 0.1531 -3.2680 5.0050 N 0 0 -2.3829 -2.0376 -5.0195 P 0 0 -2.7035 -0.8523 -3.9722 O 0 0 -1.7863 -0.1585 -2.8401 P 0 0 -2.7646 0.9077 -2.1242 O 0 0 -2.5739 1.7769 -0.7762 P 0 0 0.8708 1.9970 -0.4451 C 0 0 2 0 0 0 0.4749 0.6374 -0.1955 O 0 0 2.1281 2.2029 0.3898 C 0 0 2 0 0 0 1.6602 -0.1341 0.0495 C 0 0 1 0 0 0 2.8058 0.8463 0.3134 C 0 0 1 0 0 0 -0.2885 2.9290 -0.1241 C 0 0 -1.3140 2.7388 -1.0938 O 0 0 -3.8331 2.7914 -0.8176 O 0 0 -2.4921 0.9530 0.4767 O 0 0 -1.6089 -1.3188 -1.7283 O 0 0 -0.4974 0.4177 -3.3493 O 0 0 -3.7953 -2.3238 -5.7497 O 0 0 -1.2474 -1.7455 -5.9566 O 0 0 -2.1705 -3.3366 -4.0821 O 0 0 3.7156 0.8167 -0.7839 O 0 0 1.7879 2.4907 1.7398 O 0 0 -1.1883 0.9031 4.2032 H 0 0 2.5424 -2.7452 0.4370 H 0 0 -0.3372 -3.2902 5.8887 H 0 0 0.6758 -4.0788 4.7021 H 0 0 1.1111 2.0559 -1.5143 H 0 0 2.7345 3.0274 0.0018 H 0 0 1.8411 -0.7431 -0.8448 H 0 0 3.3775 0.5998 1.2139 H 0 0 0.0328 3.9729 -0.1903 H 0 0 -0.6948 2.7565 0.8774 H 0 0 -3.9770 3.3330 -1.6226 H 0 0 -2.4102 -1.7369 -1.3477 H 0 0 -3.8164 -2.9345 -6.5169 H 0 0 -2.8752 -3.5814 -3.4454 H 0 0 3.2249 1.0317 -1.5953 H 0 0 2.6180 2.5610 2.2413 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 155 > 4.36191 > -10.76438 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3719 -3.3015 0.0331 N 0 0 0.8760 -2.2475 -0.6477 C 0 0 0.2770 -3.2176 1.3903 C 0 0 1.3162 -1.0699 -0.1686 N 0 0 0.7236 -2.0307 1.9921 C 0 0 1.2127 -1.0246 1.1696 C 0 0 0.7894 -1.6545 3.3101 N 0 0 1.3266 -0.4546 3.2944 C 0 0 1.5703 -0.0076 2.0187 N 0 0 -0.2309 -4.2688 2.1303 N 0 0 -2.7146 -3.2833 -1.9447 P 0 0 -2.3109 -1.7267 -2.0701 O 0 0 -2.7851 -0.4362 -1.2258 P 0 0 -2.4599 0.8250 -2.1739 O 0 0 -1.0883 1.5201 -2.6573 P 0 0 1.5592 2.7511 0.0054 C 0 0 2 0 0 0 2.1623 1.4753 0.2763 O 0 0 0.7411 3.0972 1.2454 C 0 0 2 0 0 0 2.2153 1.2607 1.6990 C 0 0 1 0 0 0 1.5755 2.4904 2.3556 C 0 0 1 0 0 0 0.8348 2.6984 -1.3346 C 0 0 -0.2715 1.8080 -1.2933 O 0 0 -0.2674 0.3121 -3.3504 O 0 0 -1.2937 2.7145 -3.5446 O 0 0 -4.3993 -0.5227 -1.2772 O 0 0 -2.2169 -0.3491 0.1605 O 0 0 -1.7247 -4.0497 -2.9655 O 0 0 -2.7159 -3.8321 -0.5480 O 0 0 -4.1488 -3.3683 -2.6869 O 0 0 2.5961 3.4019 2.7581 O 0 0 -0.5334 2.4706 1.2330 O 0 0 0.9307 -2.3700 -1.7237 H 0 0 1.5612 0.1344 4.1707 H 0 0 -0.5426 -5.1071 1.6593 H 0 0 -0.2988 -4.2056 3.1370 H 0 0 2.3898 3.4624 -0.0881 H 0 0 0.5986 4.1787 1.3356 H 0 0 3.2680 1.1418 1.9815 H 0 0 0.9864 2.2570 3.2466 H 0 0 1.5201 2.3522 -2.1158 H 0 0 0.4688 3.6956 -1.5993 H 0 0 -0.1187 -0.5120 -2.8407 H 0 0 -4.8422 -0.5842 -2.1501 H 0 0 -0.8062 -4.2419 -2.6801 H 0 0 -4.2241 -3.0422 -3.6088 H 0 0 3.1803 3.5679 1.9995 H 0 0 -0.9809 2.6999 2.0652 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 156 > 4.38775 > -10.73854 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5360 -3.2333 4.0700 N 0 0 4.2146 -2.3529 3.2965 C 0 0 2.1730 -3.1740 4.0894 C 0 0 3.7279 -1.3794 2.5029 N 0 0 1.5646 -2.1906 3.2940 C 0 0 2.3868 -1.3575 2.5499 C 0 0 0.2441 -1.8678 3.0944 N 0 0 0.2616 -0.8601 2.2478 C 0 0 1.5357 -0.5153 1.8839 N 0 0 1.4364 -4.0500 4.8646 N 0 0 -4.3592 -1.5761 -3.6820 P 0 0 -3.1054 -1.1908 -4.6156 O 0 0 -1.8007 -0.2708 -4.3943 P 0 0 -2.3512 1.1418 -3.8420 O 0 0 -2.5599 1.7237 -2.3514 P 0 0 0.5810 2.1482 -0.0553 C 0 0 2 0 0 0 0.8949 0.7436 0.0040 O 0 0 0.9744 2.7137 1.3038 C 0 0 2 0 0 0 1.9387 0.5436 0.9727 C 0 0 1 0 0 0 2.1888 1.8823 1.6687 C 0 0 1 0 0 0 -0.8851 2.3106 -0.4259 C 0 0 -1.0591 1.8655 -1.7674 O 0 0 -3.0167 3.2531 -2.6120 O 0 0 -3.5026 0.9331 -1.4918 O 0 0 -1.0709 -0.9429 -3.1170 O 0 0 -0.9253 -0.1551 -5.6089 O 0 0 -5.2273 -2.6092 -4.5708 O 0 0 -4.0049 -2.0862 -2.3157 O 0 0 -5.2702 -0.2405 -3.6828 O 0 0 3.3690 2.4815 1.1393 O 0 0 -0.0586 2.4885 2.2554 O 0 0 5.2950 -2.4458 3.3203 H 0 0 -0.6143 -0.3502 1.8708 H 0 0 1.9122 -4.7413 5.4286 H 0 0 0.4263 -4.0045 4.8738 H 0 0 1.2172 2.5685 -0.8443 H 0 0 1.1691 3.7892 1.2475 H 0 0 2.8216 0.1849 0.4311 H 0 0 2.3334 1.7799 2.7490 H 0 0 -1.1912 3.3593 -0.3642 H 0 0 -1.5245 1.7030 0.2226 H 0 0 -2.4520 3.8269 -3.1722 H 0 0 -1.5819 -1.0677 -2.2890 H 0 0 -4.9420 -3.5463 -4.6219 H 0 0 -5.5551 0.1378 -4.5417 H 0 0 3.2771 2.5438 0.1736 H 0 0 0.2567 2.8227 3.1124 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 157 > 4.40356 > -10.72273 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9081 -2.5462 5.0285 N 0 0 3.1515 -3.3769 4.2727 C 0 0 3.7174 -1.2001 4.9129 C 0 0 2.1912 -3.0647 3.3807 N 0 0 2.7361 -0.7684 4.0070 C 0 0 2.0348 -1.7341 3.3003 C 0 0 2.3072 0.4897 3.6596 N 0 0 1.3660 0.2948 2.7603 C 0 0 1.1598 -1.0355 2.5101 N 0 0 4.4655 -0.3111 5.6616 N 0 0 -3.9558 -0.4206 -3.9688 P 0 0 -3.2412 0.6336 -4.9548 O 0 0 -2.1488 1.7970 -4.7252 P 0 0 -2.6778 2.6168 -3.4427 O 0 0 -2.2398 2.6842 -1.8932 P 0 0 -1.1974 -0.4992 0.0882 C 0 0 2 0 0 0 -0.9350 -0.7538 1.4772 O 0 0 0.1290 -0.7098 -0.6367 C 0 0 2 0 0 0 0.2071 -1.6220 1.5811 C 0 0 1 0 0 0 0.7727 -1.8182 0.1737 C 0 0 1 0 0 0 -1.8209 0.8798 -0.0566 C 0 0 -2.0988 1.1437 -1.4228 O 0 0 -0.7101 3.2074 -1.9567 O 0 0 -3.1436 3.5266 -1.0395 O 0 0 -0.8430 1.0068 -4.1936 O 0 0 -1.8980 2.6467 -5.9375 O 0 0 -2.7842 -1.4235 -3.4897 O 0 0 -4.7463 0.1906 -2.8486 O 0 0 -4.8391 -1.3373 -4.9664 O 0 0 0.3668 -3.0890 -0.3295 O 0 0 0.9316 0.4616 -0.5620 O 0 0 3.3462 -4.4358 4.4044 H 0 0 0.8084 1.0778 2.2650 H 0 0 5.1624 -0.6615 6.3047 H 0 0 4.3216 0.6857 5.5733 H 0 0 -1.9135 -1.2592 -0.2498 H 0 0 -0.0232 -0.9617 -1.6904 H 0 0 -0.1390 -2.5628 2.0246 H 0 0 1.8669 -1.7934 0.1474 H 0 0 -1.1661 1.6542 0.3594 H 0 0 -2.7590 0.9286 0.5074 H 0 0 -0.0646 2.7156 -2.5077 H 0 0 -0.9227 0.4342 -3.4022 H 0 0 -2.2160 -1.1630 -2.7347 H 0 0 -4.3926 -1.7864 -5.7152 H 0 0 -0.6020 -3.1474 -0.2754 H 0 0 1.7808 0.2614 -0.9915 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 158 > 4.43025 > -10.69604 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3126 -3.7102 2.2100 N 0 0 -0.0189 -2.7466 1.3192 C 0 0 1.4121 -3.5238 2.9957 C 0 0 0.5994 -1.5756 1.0778 N 0 0 2.1297 -2.3297 2.8210 C 0 0 1.6741 -1.4284 1.8681 C 0 0 3.2581 -1.8511 3.4415 N 0 0 3.4868 -0.6848 2.8785 C 0 0 2.5564 -0.3823 1.9159 N 0 0 1.7937 -4.4791 3.9196 N 0 0 -3.4818 -2.2545 -2.2071 P 0 0 -3.9244 -1.0723 -3.2140 O 0 0 -3.2963 0.3911 -3.4830 P 0 0 -3.1079 1.0223 -2.0131 O 0 0 -2.4035 2.3611 -1.4578 P 0 0 1.0235 1.6603 -0.4130 C 0 0 2 0 0 0 1.9523 0.5972 -0.1443 O 0 0 0.5656 2.1545 0.9559 C 0 0 2 0 0 0 2.5686 0.8425 1.1309 C 0 0 1 0 0 0 1.8211 2.0024 1.7941 C 0 0 1 0 0 0 -0.0666 1.1516 -1.3447 C 0 0 -0.8399 2.2333 -1.8424 O 0 0 -2.9364 3.5139 -2.4600 O 0 0 -2.6789 2.6464 -0.0099 O 0 0 -1.7913 0.0703 -3.9761 O 0 0 -4.0909 1.2366 -4.4355 O 0 0 -2.0512 -2.7582 -2.7623 O 0 0 -3.4836 -1.8669 -0.7571 O 0 0 -4.4828 -3.4660 -2.5835 O 0 0 2.6099 3.1870 1.7166 O 0 0 -0.4467 1.3058 1.4828 O 0 0 -0.9005 -2.9462 0.7196 H 0 0 4.3028 -0.0186 3.1235 H 0 0 1.2493 -5.3249 4.0193 H 0 0 2.6123 -4.3401 4.4968 H 0 0 1.5855 2.4591 -0.9143 H 0 0 0.1793 3.1772 0.9077 H 0 0 3.6215 1.0851 0.9421 H 0 0 1.6121 1.8224 2.8535 H 0 0 -0.7009 0.3983 -0.8649 H 0 0 0.3962 0.6532 -2.2037 H 0 0 -2.8006 3.4017 -3.4248 H 0 0 -1.2296 -0.5195 -3.4300 H 0 0 -1.5364 -3.4013 -2.2300 H 0 0 -4.5354 -3.7652 -3.5160 H 0 0 2.8311 3.3508 0.7844 H 0 0 -0.6686 1.6332 2.3711 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 159 > 4.43307 > -10.69322 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.3799 -0.3255 5.8486 N 0 0 4.8983 -0.0038 4.6396 C 0 0 3.1155 -0.8359 5.9048 C 0 0 4.3313 -0.1161 3.4231 N 0 0 2.4351 -0.9934 4.6878 C 0 0 3.0928 -0.6229 3.5244 C 0 0 1.1770 -1.4649 4.4008 N 0 0 1.0697 -1.3807 3.0916 C 0 0 2.2051 -0.8804 2.5131 N 0 0 2.5418 -1.1776 7.1149 N 0 0 -5.5291 1.5895 -4.9114 P 0 0 -3.9352 1.4594 -5.1100 O 0 0 -2.8342 0.4040 -4.5877 P 0 0 -3.3075 0.0053 -3.0978 O 0 0 -2.7571 -1.1162 -2.0762 P 0 0 0.8680 -0.7616 -0.6178 C 0 0 2 0 0 0 1.6280 -1.5321 0.3258 O 0 0 0.7887 0.6523 -0.0485 C 0 0 2 0 0 0 2.4483 -0.6392 1.0996 C 0 0 1 0 0 0 2.1182 0.7900 0.6664 C 0 0 1 0 0 0 -0.4644 -1.4487 -0.8711 C 0 0 -1.2354 -0.6680 -1.7695 O 0 0 -3.5462 -0.7815 -0.7046 O 0 0 -2.9208 -2.5282 -2.5595 O 0 0 -3.1334 -0.9268 -5.4555 O 0 0 -1.4170 0.8908 -4.6814 O 0 0 -5.7328 1.8847 -3.3355 O 0 0 -6.1959 2.5909 -5.8093 O 0 0 -6.0889 0.0821 -5.0773 O 0 0 3.1168 1.2556 -0.2381 O 0 0 -0.2710 0.7523 0.8950 O 0 0 5.9057 0.3980 4.6552 H 0 0 0.1967 -1.6658 2.5208 H 0 0 3.0649 -1.0490 7.9703 H 0 0 1.6048 -1.5553 7.1530 H 0 0 1.4442 -0.7360 -1.5517 H 0 0 0.6266 1.3942 -0.8368 H 0 0 3.4939 -0.9037 0.9035 H 0 0 2.0868 1.4932 1.5049 H 0 0 -1.0158 -1.6015 0.0634 H 0 0 -0.2975 -2.4405 -1.3059 H 0 0 -3.4970 0.1281 -0.3409 H 0 0 -4.0341 -1.3132 -5.4478 H 0 0 -5.6106 2.8002 -3.0055 H 0 0 -5.7667 -0.6129 -4.4650 H 0 0 3.1858 0.6241 -0.9738 H 0 0 -0.2483 1.6514 1.2646 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 160 > 4.45242 > -10.67387 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9567 -3.3487 2.4173 N 0 0 0.6307 -2.4271 1.4815 C 0 0 1.9354 -3.0477 3.3179 C 0 0 1.1488 -1.1989 1.2934 N 0 0 2.5416 -1.7863 3.2073 C 0 0 2.1063 -0.9400 2.1965 C 0 0 3.5361 -1.1901 3.9440 N 0 0 3.7027 -0.0063 3.3958 C 0 0 2.8625 0.1931 2.3299 N 0 0 2.3049 -3.9555 4.2926 N 0 0 -5.4119 -1.4889 -3.0505 P 0 0 -4.0305 -0.7457 -2.6813 O 0 0 -3.4061 0.6717 -3.1306 P 0 0 -1.9594 0.7254 -2.4182 O 0 0 -0.7027 -0.2874 -2.4530 P 0 0 1.6841 2.0527 -0.3779 C 0 0 2 0 0 0 2.5973 1.0821 0.1617 O 0 0 0.7747 2.4382 0.7861 C 0 0 2 0 0 0 2.8200 1.4133 1.5425 C 0 0 1 0 0 0 1.7210 2.3892 1.9733 C 0 0 1 0 0 0 1.0210 1.4985 -1.6322 C 0 0 0.3274 0.2911 -1.3513 O 0 0 -1.2774 -1.6253 -1.7496 O 0 0 -0.1138 -0.5118 -3.8157 O 0 0 -3.0547 0.4608 -4.6947 O 0 0 -4.2796 1.8591 -2.8470 O 0 0 -5.4682 -1.5029 -4.6647 O 0 0 -5.5891 -2.8372 -2.4149 O 0 0 -6.5534 -0.4175 -2.6465 O 0 0 2.2917 3.6765 2.1972 O 0 0 -0.2649 1.4895 0.9747 O 0 0 -0.1530 -2.7196 0.7916 H 0 0 4.4093 0.7437 3.7248 H 0 0 1.8459 -4.8549 4.3396 H 0 0 3.0318 -3.7302 4.9583 H 0 0 2.2876 2.9240 -0.6646 H 0 0 0.3191 3.4200 0.6222 H 0 0 3.8159 1.8688 1.6079 H 0 0 1.2277 2.0897 2.9038 H 0 0 1.7830 1.2690 -2.3842 H 0 0 0.3254 2.2345 -2.0483 H 0 0 -1.6843 -1.5534 -0.8602 H 0 0 -2.4813 -0.2918 -4.9535 H 0 0 -4.9635 -2.1881 -5.1523 H 0 0 -6.5180 0.4826 -3.0349 H 0 0 2.7364 3.9615 1.3810 H 0 0 -0.7799 1.7700 1.7503 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 161 > 4.47007 > -10.65622 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7107 -3.4447 4.2601 N 0 0 3.5096 -2.5440 3.6403 C 0 0 1.3615 -3.3614 4.0739 C 0 0 3.1611 -1.5294 2.8257 N 0 0 0.8930 -2.3333 3.2414 C 0 0 1.8289 -1.4850 2.6682 C 0 0 -0.3782 -1.9782 2.8591 N 0 0 -0.2203 -0.9372 2.0696 C 0 0 1.0988 -0.6047 1.9145 N 0 0 0.5047 -4.2580 4.6841 N 0 0 -2.0826 -2.2028 -3.8933 P 0 0 -2.4964 -0.7861 -4.5484 O 0 0 -3.6686 0.2541 -4.1581 P 0 0 -3.1832 0.8600 -2.7434 O 0 0 -1.9537 1.8219 -2.3326 P 0 0 0.5704 2.0698 -0.2393 C 0 0 2 0 0 0 0.8140 0.6604 -0.0517 O 0 0 1.5436 2.7883 0.6887 C 0 0 2 0 0 0 1.6394 0.4768 1.1119 C 0 0 1 0 0 0 1.6783 1.8121 1.8388 C 0 0 1 0 0 0 -0.9053 2.3595 0.0363 C 0 0 -1.7532 1.5357 -0.7560 O 0 0 -0.6746 1.1143 -3.0241 O 0 0 -2.1458 3.2627 -2.7087 O 0 0 -3.4476 1.4778 -5.1905 O 0 0 -5.0540 -0.3217 -4.1497 O 0 0 -1.5583 -1.8115 -2.4147 O 0 0 -3.1425 -3.2639 -3.9201 O 0 0 -0.7188 -2.5922 -4.6694 O 0 0 2.8928 1.9968 2.5448 O 0 0 1.0759 4.0524 1.1132 O 0 0 4.5725 -2.6566 3.8248 H 0 0 -1.0217 -0.3945 1.5877 H 0 0 0.8812 -4.9864 5.2752 H 0 0 -0.4944 -4.1941 4.5425 H 0 0 0.7988 2.3087 -1.2826 H 0 0 2.5094 2.9323 0.1889 H 0 0 2.6314 0.1644 0.7644 H 0 0 0.8564 1.9299 2.5545 H 0 0 -1.1476 3.4102 -0.1524 H 0 0 -1.1542 2.1412 1.0796 H 0 0 -0.4974 0.1684 -2.8345 H 0 0 -3.7648 1.3815 -6.1135 H 0 0 -2.2167 -1.6172 -1.7140 H 0 0 -0.7799 -2.9771 -5.5695 H 0 0 3.6289 1.8867 1.9192 H 0 0 1.7017 4.3870 1.7781 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 162 > 4.47347 > -10.65282 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7848 -4.1461 1.7161 N 0 0 1.4165 -3.2423 0.7792 C 0 0 2.4755 -3.7106 2.8085 C 0 0 1.6376 -1.9151 0.7595 N 0 0 2.7575 -2.3375 2.8838 C 0 0 2.3160 -1.5242 1.8490 C 0 0 3.4205 -1.5977 3.8328 N 0 0 3.3804 -0.3603 3.3890 C 0 0 2.7209 -0.2615 2.1896 N 0 0 2.8744 -4.5954 3.7925 N 0 0 -5.1953 -0.5992 -2.1719 P 0 0 -4.9439 0.9654 -2.4612 O 0 0 -3.6291 1.8936 -2.3659 P 0 0 -2.5711 1.2442 -3.3969 O 0 0 -1.2743 0.3127 -3.1574 P 0 0 1.3498 1.3960 -0.5030 C 0 0 2 0 0 0 2.4941 0.7404 0.0647 O 0 0 0.3216 1.5005 0.6203 C 0 0 2 0 0 0 2.5068 0.9902 1.4800 C 0 0 1 0 0 0 1.1924 1.6822 1.8480 C 0 0 1 0 0 0 0.9007 0.6421 -1.7449 C 0 0 -0.2966 1.2176 -2.2417 O 0 0 -1.8015 -0.8328 -2.1450 O 0 0 -0.6474 -0.2118 -4.4167 O 0 0 -4.0891 3.2511 -3.1152 O 0 0 -3.1079 2.1055 -0.9743 O 0 0 -6.8005 -0.7413 -2.0560 O 0 0 -4.5648 -1.5381 -3.1585 O 0 0 -4.6959 -0.7996 -0.6473 O 0 0 1.4335 3.0696 2.0721 O 0 0 -0.4210 0.2939 0.7360 O 0 0 0.8702 -3.6422 -0.0682 H 0 0 3.8040 0.5003 3.8890 H 0 0 2.6549 -5.5778 3.7006 H 0 0 3.3881 -4.2710 4.6006 H 0 0 1.6651 2.4080 -0.7888 H 0 0 -0.3786 2.3236 0.4460 H 0 0 3.3766 1.6247 1.6893 H 0 0 0.7406 1.2809 2.7608 H 0 0 0.7547 -0.4214 -1.5271 H 0 0 1.6716 0.6990 -2.5212 H 0 0 -2.2130 -0.5631 -1.2964 H 0 0 -4.4440 3.1905 -4.0275 H 0 0 -7.3330 -0.7843 -2.8786 H 0 0 -5.0808 -0.2329 0.0547 H 0 0 1.8601 3.4397 1.2808 H 0 0 -1.0294 0.3965 1.4875 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 163 > 4.48812 > -10.63817 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5856 -1.6831 4.1052 N 0 0 -0.7888 -0.6240 3.2876 C 0 0 0.5221 -2.4553 3.9123 C 0 0 -0.0277 -0.1933 2.2646 N 0 0 1.3818 -2.0915 2.8635 C 0 0 1.0497 -0.9769 2.1050 C 0 0 2.5540 -2.6507 2.4159 N 0 0 2.9297 -1.8934 1.4086 C 0 0 2.0524 -0.8633 1.1798 N 0 0 0.7756 -3.5452 4.7242 N 0 0 -2.8761 -2.3119 -3.0211 P 0 0 -2.9089 -1.0997 -4.0802 O 0 0 -2.3962 0.4276 -4.0326 P 0 0 -3.0076 1.0501 -2.6755 O 0 0 -2.4217 1.1906 -1.1787 P 0 0 0.9766 2.0362 -0.3816 C 0 0 2 0 0 0 0.9445 0.5991 -0.3045 O 0 0 1.9982 2.4738 0.6606 C 0 0 2 0 0 0 2.2304 0.1398 0.1420 C 0 0 1 0 0 0 3.0275 1.3616 0.6042 C 0 0 1 0 0 0 -0.4288 2.5842 -0.1811 C 0 0 -1.2132 2.2547 -1.3235 O 0 0 -3.5736 2.0250 -0.4086 O 0 0 -2.0537 -0.1071 -0.5206 O 0 0 -0.8131 0.2906 -3.7306 O 0 0 -2.7180 1.2163 -5.2693 O 0 0 -3.5179 -3.5642 -3.8153 O 0 0 -1.5331 -2.5916 -2.4122 O 0 0 -4.0282 -1.9281 -1.9539 O 0 0 4.0276 1.6703 -0.3639 O 0 0 1.4078 2.5101 1.9537 O 0 0 -1.6849 -0.0455 3.4847 H 0 0 3.8217 -2.0364 0.8138 H 0 0 0.1345 -3.7712 5.4724 H 0 0 1.5993 -4.1142 4.5826 H 0 0 1.3327 2.2789 -1.3910 H 0 0 2.3998 3.4663 0.4334 H 0 0 2.7077 -0.3650 -0.7068 H 0 0 3.5397 1.2002 1.5583 H 0 0 -0.4100 3.6751 -0.0997 H 0 0 -0.9010 2.1741 0.7177 H 0 0 -3.8698 2.8805 -0.7858 H 0 0 -0.5216 -0.2222 -2.9467 H 0 0 -2.9578 -4.0612 -4.4488 H 0 0 -4.9367 -1.7541 -2.2799 H 0 0 3.5940 1.7984 -1.2244 H 0 0 2.1064 2.7477 2.5870 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 164 > 4.52137 > -10.60492 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1240 -3.0837 2.6869 N 0 0 -0.0758 -2.1800 1.7001 C 0 0 1.2715 -3.0080 3.4205 C 0 0 0.7233 -1.1692 1.3120 N 0 0 2.1738 -1.9821 3.0962 C 0 0 1.8382 -1.1241 2.0572 C 0 0 3.3912 -1.6400 3.6335 N 0 0 3.7879 -0.5954 2.9399 C 0 0 2.8817 -0.2412 1.9722 N 0 0 1.5216 -3.9108 4.4368 N 0 0 -4.9521 -1.8691 -3.3256 P 0 0 -4.0911 -0.6516 -2.7121 O 0 0 -2.9724 -0.6255 -1.5496 P 0 0 -2.5600 0.9284 -1.4185 O 0 0 -1.8330 1.9474 -2.4390 P 0 0 1.6268 1.6881 -0.5909 C 0 0 2 0 0 0 2.4490 0.5779 -0.1972 O 0 0 1.2242 2.3964 0.6997 C 0 0 2 0 0 0 3.0567 0.8849 1.0679 C 0 0 1 0 0 0 2.4393 2.1870 1.5823 C 0 0 1 0 0 0 0.4835 1.1777 -1.4537 C 0 0 -0.3807 2.2490 -1.7942 O 0 0 -1.5152 1.0490 -3.7465 O 0 0 -2.6346 3.1828 -2.7344 O 0 0 -3.8196 -0.9032 -0.2013 O 0 0 -1.8244 -1.5679 -1.7672 O 0 0 -3.8743 -2.8000 -4.0887 O 0 0 -5.8159 -2.5970 -2.3374 O 0 0 -5.7704 -1.1809 -4.5384 O 0 0 3.3651 3.2553 1.3957 O 0 0 0.0930 1.7671 1.2875 O 0 0 -1.0040 -2.2857 1.1494 H 0 0 4.7122 -0.0552 3.0930 H 0 0 0.8461 -4.6352 4.6386 H 0 0 2.3737 -3.8562 4.9779 H 0 0 2.2572 2.3624 -1.1847 H 0 0 0.9809 3.4485 0.5189 H 0 0 4.1351 0.9839 0.8926 H 0 0 2.1974 2.1507 2.6492 H 0 0 -0.0715 0.3925 -0.9325 H 0 0 0.8822 0.7294 -2.3699 H 0 0 -1.0183 0.2099 -3.6438 H 0 0 -4.5891 -0.3299 0.0023 H 0 0 -3.3187 -3.4115 -3.5600 H 0 0 -5.2731 -0.7011 -5.2344 H 0 0 3.6135 3.2865 0.4563 H 0 0 -0.0925 2.2247 2.1251 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 165 > 4.52755 > -10.59874 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7118 -2.7048 4.4759 N 0 0 3.1326 -1.5590 4.9073 C 0 0 3.6949 -2.9852 3.1406 C 0 0 2.5126 -0.6054 4.1859 N 0 0 3.0653 -2.0549 2.2997 C 0 0 2.5173 -0.9219 2.8818 C 0 0 2.8701 -2.0402 0.9400 N 0 0 2.2134 -0.9247 0.6999 C 0 0 1.9808 -0.2081 1.8422 N 0 0 4.2780 -4.1389 2.6506 N 0 0 -5.7505 -0.4095 -3.5834 P 0 0 -4.2383 0.1314 -3.7389 O 0 0 -2.9198 -0.0916 -2.8357 P 0 0 -1.7799 0.7932 -3.5572 O 0 0 -0.1799 0.8754 -3.3603 P 0 0 -0.0366 2.1430 0.3749 C 0 0 2 0 0 0 1.3067 1.7438 0.7012 O 0 0 -0.9445 1.1591 1.1084 C 0 0 2 0 0 0 1.2871 1.0643 1.9706 C 0 0 1 0 0 0 -0.1759 0.9123 2.3921 C 0 0 1 0 0 0 -0.1887 2.2528 -1.1369 C 0 0 0.0602 1.0056 -1.7681 O 0 0 0.3141 -0.6312 -3.6822 O 0 0 0.4954 1.9278 -4.1918 O 0 0 -3.2507 0.7332 -1.4858 O 0 0 -2.5531 -1.5300 -2.6139 O 0 0 -6.1935 -0.0075 -2.0829 O 0 0 -6.6960 0.0548 -4.6529 O 0 0 -5.5847 -2.0160 -3.5047 O 0 0 -0.5007 1.9054 3.3615 O 0 0 -1.0674 -0.0677 0.4036 O 0 0 3.1748 -1.3879 5.9775 H 0 0 1.8872 -0.5960 -0.2773 H 0 0 4.7291 -4.7807 3.2877 H 0 0 4.2702 -4.3391 1.6597 H 0 0 -0.1720 3.1447 0.8026 H 0 0 -1.9436 1.5793 1.2601 H 0 0 1.8648 1.6724 2.6768 H 0 0 -0.3926 -0.0620 2.8417 H 0 0 0.5388 2.9717 -1.5286 H 0 0 -1.1947 2.5967 -1.3949 H 0 0 -0.0800 -1.3754 -3.1792 H 0 0 -3.5085 1.6766 -1.5578 H 0 0 -6.4867 0.9115 -1.9043 H 0 0 -4.9944 -2.3992 -2.8212 H 0 0 -0.2566 2.7764 3.0064 H 0 0 -1.6378 -0.6521 0.9314 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 166 > 4.53892 > -10.58737 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0607 -2.6258 4.3985 N 0 0 2.7419 -2.6337 4.7057 C 0 0 4.4877 -1.8487 3.3613 C 0 0 1.7362 -1.9585 4.1169 N 0 0 3.5147 -1.1015 2.6797 C 0 0 2.1990 -1.2057 3.1065 C 0 0 3.6093 -0.2403 1.6133 N 0 0 2.3787 0.1719 1.3959 C 0 0 1.4877 -0.3791 2.2778 N 0 0 5.8235 -1.8079 3.0085 N 0 0 -3.7830 -1.4530 -3.3836 P 0 0 -2.7033 -0.2715 -3.1910 O 0 0 -1.4019 0.1333 -4.0526 P 0 0 -0.7250 1.3499 -3.2361 O 0 0 -1.3763 2.6837 -2.5995 P 0 0 -1.2796 1.3488 1.1161 C 0 0 2 0 0 0 -0.2132 1.2379 2.0802 O 0 0 -1.9065 -0.0399 1.0329 C 0 0 2 0 0 0 0.0546 -0.1547 2.3258 C 0 0 1 0 0 0 -0.7190 -0.9465 1.2826 C 0 0 1 0 0 0 -0.6902 1.8865 -0.1878 C 0 0 -1.7271 2.3000 -1.0667 O 0 0 -0.1239 3.7024 -2.4946 O 0 0 -2.5372 3.2287 -3.3813 O 0 0 -0.3822 -1.0964 -3.8076 O 0 0 -1.6813 0.4340 -5.4964 O 0 0 -4.5219 -1.1190 -4.7811 O 0 0 -3.2262 -2.8436 -3.2910 O 0 0 -4.9144 -1.1177 -2.2783 O 0 0 -1.1171 -2.2165 1.7691 O 0 0 -2.5257 -0.3043 -0.2071 O 0 0 2.4595 -3.2685 5.5386 H 0 0 2.0819 0.8626 0.6194 H 0 0 6.4949 -2.3591 3.5255 H 0 0 6.1352 -1.2323 2.2379 H 0 0 -2.0186 2.0654 1.4938 H 0 0 -2.6574 -0.1643 1.8231 H 0 0 -0.2824 -0.3772 3.3451 H 0 0 -0.1487 -1.1103 0.3609 H 0 0 -0.0612 1.1361 -0.6781 H 0 0 -0.0534 2.7507 0.0306 H 0 0 0.7009 3.4070 -2.0543 H 0 0 -0.1564 -1.3478 -2.8869 H 0 0 -4.0682 -1.3444 -5.6208 H 0 0 -5.3365 -0.2321 -2.2873 H 0 0 -1.6202 -2.0857 2.5907 H 0 0 -2.8039 -1.2360 -0.2033 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 167 > 4.54927 > -10.57702 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6134 -4.0684 2.6212 N 0 0 0.5753 -3.7224 1.3125 C 0 0 1.0445 -3.1466 3.5303 C 0 0 0.9174 -2.5519 0.7410 N 0 0 1.4197 -1.8881 3.0353 C 0 0 1.3350 -1.6754 1.6676 C 0 0 1.8753 -0.7595 3.6705 N 0 0 2.0564 0.1235 2.7113 C 0 0 1.7609 -0.3850 1.4755 N 0 0 1.1028 -3.4517 4.8773 N 0 0 -3.4963 -1.3120 -4.4382 P 0 0 -3.1603 -0.6736 -2.9959 O 0 0 -1.7574 -0.4639 -2.2265 P 0 0 -2.1547 0.2490 -0.8347 O 0 0 -2.7023 1.7278 -0.4908 P 0 0 0.7369 2.2149 -0.5705 C 0 0 2 0 0 0 0.5362 0.9049 -0.0135 O 0 0 2.0747 2.6781 -0.0081 C 0 0 2 0 0 0 1.8194 0.2946 0.1955 C 0 0 1 0 0 0 2.8802 1.3911 0.0374 C 0 0 1 0 0 0 -0.4547 3.0917 -0.2182 C 0 0 -1.5731 2.7493 -1.0342 O 0 0 -3.9138 1.9307 -1.5442 O 0 0 -3.1097 1.9207 0.9419 O 0 0 -1.3448 -1.9599 -1.7734 O 0 0 -0.7096 0.2515 -3.0280 O 0 0 -5.1100 -1.3474 -4.5074 O 0 0 -2.8410 -0.6264 -5.6020 O 0 0 -3.0971 -2.8703 -4.2773 O 0 0 3.5681 1.2092 -1.2006 O 0 0 1.9058 3.1912 1.3070 O 0 0 0.2213 -4.4926 0.6352 H 0 0 2.4013 1.1355 2.8663 H 0 0 0.8242 -4.3700 5.1948 H 0 0 1.4288 -2.7692 5.5482 H 0 0 0.8062 2.0879 -1.6575 H 0 0 2.5192 3.4599 -0.6320 H 0 0 1.9498 -0.4781 -0.5715 H 0 0 3.6398 1.3794 0.8239 H 0 0 -0.2266 4.1427 -0.4216 H 0 0 -0.7301 2.9956 0.8369 H 0 0 -3.7336 1.8163 -2.5016 H 0 0 -1.9799 -2.4874 -1.2439 H 0 0 -5.5930 -0.5239 -4.7323 H 0 0 -3.4998 -3.3901 -3.5496 H 0 0 2.9138 1.1942 -1.9195 H 0 0 2.7858 3.4399 1.6375 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 168 > 4.61547 > -10.51082 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8475 -3.2173 3.8239 N 0 0 3.1353 -1.9370 4.1582 C 0 0 2.2651 -3.4638 2.6147 C 0 0 2.9257 -0.8131 3.4459 N 0 0 2.0035 -2.3564 1.7933 C 0 0 2.3539 -1.1004 2.2660 C 0 0 1.4359 -2.2610 0.5457 N 0 0 1.4377 -0.9749 0.2659 C 0 0 1.9859 -0.2292 1.2748 N 0 0 1.9506 -4.7533 2.2291 N 0 0 -4.3755 -2.0521 -4.0404 P 0 0 -3.4888 -1.2203 -2.9814 O 0 0 -3.8004 -0.6801 -1.4938 P 0 0 -2.4986 0.1807 -1.0835 O 0 0 -1.6935 1.3476 -1.8552 P 0 0 1.5060 2.9263 -0.1601 C 0 0 2 0 0 0 2.2886 1.7224 -0.0160 O 0 0 0.9798 3.2660 1.2312 C 0 0 2 0 0 0 2.1341 1.2150 1.3206 C 0 0 1 0 0 0 0.9295 1.9206 1.9228 C 0 0 1 0 0 0 0.4619 2.7055 -1.2544 C 0 0 -0.4930 1.7353 -0.8463 O 0 0 -0.9521 0.5586 -3.0569 O 0 0 -2.5453 2.5014 -2.2995 O 0 0 -4.9408 0.4430 -1.7226 O 0 0 -4.1727 -1.7465 -0.5051 O 0 0 -5.7435 -1.2084 -4.2041 O 0 0 -3.6816 -2.3600 -5.3355 O 0 0 -4.8423 -3.3629 -3.2169 O 0 0 1.0411 2.0530 3.3302 O 0 0 -0.2824 3.9025 1.2060 O 0 0 3.5959 -1.7999 5.1306 H 0 0 1.0567 -0.5380 -0.6465 H 0 0 2.1533 -5.5246 2.8501 H 0 0 1.5174 -4.9329 1.3335 H 0 0 2.1869 3.7152 -0.5001 H 0 0 1.6823 3.9355 1.7429 H 0 0 3.0604 1.4316 1.8662 H 0 0 -0.0133 1.4021 1.7164 H 0 0 0.9489 2.3426 -2.1656 H 0 0 -0.0588 3.6414 -1.4809 H 0 0 -0.3904 -0.2153 -2.8388 H 0 0 -4.7655 1.1755 -2.3509 H 0 0 -5.7479 -0.4215 -4.7895 H 0 0 -5.3179 -3.2443 -2.3674 H 0 0 1.8794 2.5033 3.5292 H 0 0 -0.5838 3.9909 2.1263 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 169 > 4.65911 > -10.46718 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.0652 -3.3486 -0.7968 N 0 0 2.6662 -2.2061 -1.2044 C 0 0 1.3778 -3.3421 0.3815 C 0 0 2.6917 -1.0048 -0.5962 N 0 0 1.3409 -2.1333 1.0936 C 0 0 2.0014 -1.0402 0.5548 C 0 0 0.7488 -1.7963 2.2840 N 0 0 1.0438 -0.5262 2.4675 C 0 0 1.7947 -0.0132 1.4453 N 0 0 0.7463 -4.4829 0.8401 N 0 0 -4.7776 -2.2474 -1.5271 P 0 0 -3.7461 -1.5980 -0.4703 O 0 0 -2.2843 -0.9492 -0.6862 P 0 0 -2.5562 0.3937 -1.5364 O 0 0 -1.5747 1.5648 -2.0533 P 0 0 1.2017 3.0685 0.2052 C 0 0 2 0 0 0 1.9068 1.8282 0.0252 O 0 0 0.7988 3.1197 1.6757 C 0 0 2 0 0 0 2.3428 1.3265 1.3054 C 0 0 1 0 0 0 1.9430 2.3810 2.3434 C 0 0 1 0 0 0 0.0971 3.1695 -0.8382 C 0 0 -0.8096 2.0800 -0.7265 O 0 0 -0.4304 0.7654 -2.8715 O 0 0 -2.2648 2.6393 -2.8433 O 0 0 -1.9006 -0.3999 0.7840 O 0 0 -1.2739 -1.8796 -1.2906 O 0 0 -5.2544 -1.0152 -2.4568 O 0 0 -4.2480 -3.4304 -2.2839 O 0 0 -6.0865 -2.5653 -0.6328 O 0 0 3.0371 3.2746 2.5568 O 0 0 -0.4182 2.4287 1.9124 O 0 0 3.1983 -2.2686 -2.1475 H 0 0 0.7281 0.0511 3.3244 H 0 0 0.7952 -5.3341 0.2972 H 0 0 0.2348 -4.4740 1.7121 H 0 0 1.9297 3.8658 0.0084 H 0 0 0.6828 4.1542 2.0142 H 0 0 3.4320 1.2039 1.2652 H 0 0 1.6860 1.9712 3.3218 H 0 0 0.5430 3.1537 -1.8389 H 0 0 -0.4634 4.1020 -0.7207 H 0 0 0.0564 0.0430 -2.4204 H 0 0 -2.5169 0.2134 1.2377 H 0 0 -4.6598 -0.7040 -3.1721 H 0 0 -6.4957 -1.8375 -0.1183 H 0 0 3.3601 3.5829 1.6936 H 0 0 -0.5906 2.4600 2.8688 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 170 > 4.6651 > -10.46119 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0692 -3.0299 -1.2923 N 0 0 1.5015 -1.8140 -1.6987 C 0 0 0.9565 -3.2695 0.0451 C 0 0 1.8444 -0.7499 -0.9497 N 0 0 1.3052 -2.2247 0.9153 C 0 0 1.7189 -1.0219 0.3594 C 0 0 1.3289 -2.1573 2.2851 N 0 0 1.7626 -0.9463 2.5590 C 0 0 1.9659 -0.1954 1.4281 N 0 0 0.5216 -4.4961 0.5102 N 0 0 -4.3615 -2.6266 -0.5890 P 0 0 -3.8348 -1.1866 -1.0916 O 0 0 -2.3594 -0.6621 -1.4813 P 0 0 -2.5629 0.8976 -1.8365 O 0 0 -1.5178 2.0733 -2.1970 P 0 0 1.4365 2.9550 0.2765 C 0 0 2 0 0 0 2.1956 1.7460 0.1108 O 0 0 0.8209 2.8774 1.6691 C 0 0 2 0 0 0 2.4814 1.1687 1.4008 C 0 0 1 0 0 0 1.8841 2.1236 2.4428 C 0 0 1 0 0 0 0.4929 3.1331 -0.9072 C 0 0 -0.4698 2.0892 -0.9661 O 0 0 -0.6600 1.4582 -3.4225 O 0 0 -2.1666 3.3940 -2.4975 O 0 0 -1.5844 -0.6299 -0.0639 O 0 0 -1.6781 -1.4619 -2.5528 O 0 0 -3.4165 -3.0101 0.6639 O 0 0 -5.8327 -2.6904 -0.2975 O 0 0 -3.8758 -3.6451 -1.7474 O 0 0 2.8929 3.0247 2.8972 O 0 0 -0.3814 2.1213 1.6765 O 0 0 1.5756 -1.6787 -2.7723 H 0 0 1.9455 -0.5663 3.5545 H 0 0 0.2803 -5.2234 -0.1489 H 0 0 0.4396 -4.6721 1.5024 H 0 0 2.1666 3.7739 0.2526 H 0 0 0.6084 3.8765 2.0623 H 0 0 3.5698 1.0798 1.4975 H 0 0 1.4839 1.6244 3.3280 H 0 0 1.0636 3.1178 -1.8418 H 0 0 -0.0311 4.0908 -0.8271 H 0 0 -0.2215 0.5889 -3.3036 H 0 0 -1.9715 -0.1187 0.6781 H 0 0 -3.6067 -2.6136 1.5406 H 0 0 -2.9255 -3.6683 -1.9894 H 0 0 3.3262 3.4219 2.1233 H 0 0 -0.6957 2.0807 2.5958 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 171 > 4.69301 > -10.43328 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6926 -3.6294 0.5107 N 0 0 1.2766 -2.8435 -0.4237 C 0 0 0.6094 -3.1704 1.7928 C 0 0 1.8112 -1.6162 -0.2768 N 0 0 1.1384 -1.8963 2.0515 C 0 0 1.7003 -1.1981 0.9940 C 0 0 1.2173 -1.1610 3.2068 N 0 0 1.8079 -0.0368 2.8590 C 0 0 2.1014 0.0058 1.5233 N 0 0 0.0256 -3.9373 2.7835 N 0 0 -4.2039 -2.3775 -2.5875 P 0 0 -3.4670 -0.9730 -2.2988 O 0 0 -3.0670 -0.2544 -0.9112 P 0 0 -2.3606 1.1271 -1.3558 O 0 0 -1.1110 1.3970 -2.3458 P 0 0 1.3824 2.7982 -0.1369 C 0 0 2 0 0 0 1.8134 1.4328 -0.2887 O 0 0 1.8406 3.2419 1.2501 C 0 0 2 0 0 0 2.7285 1.0763 0.7646 C 0 0 1 0 0 0 3.0623 2.3786 1.4927 C 0 0 1 0 0 0 -0.1219 2.8658 -0.3697 C 0 0 -0.4039 2.7292 -1.7608 O 0 0 -0.0811 0.2054 -1.9847 O 0 0 -1.4813 1.4652 -3.7989 O 0 0 -4.4860 0.2258 -0.3043 O 0 0 -2.2460 -1.1007 0.0183 O 0 0 -3.1627 -3.5047 -2.0818 O 0 0 -5.5844 -2.4997 -2.0116 O 0 0 -4.1427 -2.5117 -4.1976 O 0 0 4.2037 2.9798 0.8797 O 0 0 0.8455 2.9584 2.2253 O 0 0 1.3182 -3.2590 -1.4247 H 0 0 2.0319 0.7684 3.5438 H 0 0 -0.3488 -4.8478 2.5552 H 0 0 -0.0325 -3.5960 3.7333 H 0 0 1.9127 3.3663 -0.9107 H 0 0 2.0458 4.3172 1.2695 H 0 0 3.6215 0.6383 0.3024 H 0 0 3.3069 2.2458 2.5486 H 0 0 -0.5150 3.8396 -0.0615 H 0 0 -0.6419 2.0847 0.1942 H 0 0 0.7091 0.0726 -2.5502 H 0 0 -5.0724 0.7841 -0.8576 H 0 0 -3.0960 -3.6909 -1.1208 H 0 0 -3.2719 -2.4507 -4.6447 H 0 0 4.0452 3.0390 -0.0776 H 0 0 1.2004 3.2260 3.0902 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 172 > 4.69341 > -10.43288 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3472 -3.1328 2.6321 N 0 0 -0.1722 -1.9283 2.2991 C 0 0 1.6998 -3.3009 2.5738 C 0 0 0.4722 -0.8164 1.8984 N 0 0 2.4650 -2.1979 2.1634 C 0 0 1.7966 -1.0232 1.8483 C 0 0 3.8205 -2.0405 2.0043 N 0 0 3.9745 -0.7981 1.6000 C 0 0 2.7772 -0.1404 1.4839 N 0 0 2.2782 -4.5112 2.9080 N 0 0 -5.3310 -0.4927 -2.8509 P 0 0 -4.0109 -1.4134 -2.9596 O 0 0 -2.6235 -1.2140 -3.7589 P 0 0 -1.8437 -0.0474 -2.9630 O 0 0 -1.2574 0.0385 -1.4613 P 0 0 0.9613 2.4882 -0.0160 C 0 0 2 0 0 0 1.7529 1.2797 -0.0855 O 0 0 1.4592 3.2585 1.2065 C 0 0 2 0 0 0 2.6295 1.2351 1.0519 C 0 0 1 0 0 0 2.0317 2.1697 2.0892 C 0 0 1 0 0 0 -0.5142 2.0987 0.0084 C 0 0 -0.8847 1.5993 -1.2746 O 0 0 -2.5630 -0.1674 -0.5294 O 0 0 -0.1375 -0.9224 -1.1866 O 0 0 -1.7875 -2.5509 -3.4012 O 0 0 -2.7830 -0.9626 -5.2302 O 0 0 -5.8244 -0.2827 -4.3749 O 0 0 -6.3904 -1.0203 -1.9274 O 0 0 -4.7670 0.9657 -2.4393 O 0 0 3.0129 2.6735 2.9785 O 0 0 0.4422 3.9890 1.8627 O 0 0 -1.2521 -1.8502 2.3633 H 0 0 4.9213 -0.3254 1.3766 H 0 0 1.6917 -5.2820 3.1973 H 0 0 3.2809 -4.6332 2.8655 H 0 0 1.1673 3.0579 -0.9298 H 0 0 2.2420 3.9673 0.9092 H 0 0 3.6166 1.5841 0.7230 H 0 0 1.2434 1.7046 2.6905 H 0 0 -1.1490 2.9690 0.1972 H 0 0 -0.7203 1.3469 0.7755 H 0 0 -3.3391 0.4164 -0.6666 H 0 0 -1.6455 -2.7839 -2.4590 H 0 0 -6.3454 -0.9925 -4.8072 H 0 0 -4.0864 1.3879 -3.0056 H 0 0 3.7145 3.0946 2.4533 H 0 0 0.8267 4.3599 2.6752 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 173 > 4.71624 > -10.41005 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7412 -3.9738 -0.0793 N 0 0 1.2818 -3.0029 -0.8515 C 0 0 0.5292 -3.7164 1.2434 C 0 0 1.6589 -1.7597 -0.4986 N 0 0 0.8950 -2.4459 1.7147 C 0 0 1.4317 -1.5451 0.8071 C 0 0 0.8298 -1.8864 2.9665 N 0 0 1.3230 -0.6745 2.8259 C 0 0 1.6702 -0.4017 1.5289 N 0 0 -0.0225 -4.6757 2.0713 N 0 0 -3.0622 -1.7988 -0.5593 P 0 0 -3.4144 -1.0476 -1.9408 O 0 0 -2.5286 -0.4978 -3.1705 P 0 0 -2.5781 1.1092 -3.0263 O 0 0 -2.3153 2.0852 -1.7683 P 0 0 1.3071 2.4818 -0.3453 C 0 0 2 0 0 0 1.7104 1.1005 -0.2774 O 0 0 2.0320 3.1654 0.8030 C 0 0 2 0 0 0 2.2704 0.8222 1.0227 C 0 0 1 0 0 0 2.0444 2.0802 1.8588 C 0 0 1 0 0 0 -0.2175 2.5433 -0.2745 C 0 0 -0.7475 1.8944 -1.4266 O 0 0 -2.3861 3.5611 -2.4267 O 0 0 -3.2530 1.8784 -0.6143 O 0 0 -1.0054 -0.8710 -2.7766 O 0 0 -2.9570 -1.0060 -4.5168 O 0 0 -1.8894 -0.9001 0.0961 O 0 0 -4.2289 -2.0531 0.3491 O 0 0 -2.2846 -3.1340 -1.0342 O 0 0 3.0824 2.2825 2.8023 O 0 0 1.3826 4.3382 1.2492 O 0 0 1.4279 -3.2613 -1.8947 H 0 0 1.4467 0.0375 3.6305 H 0 0 -0.2755 -5.5778 1.6916 H 0 0 -0.1799 -4.4832 3.0512 H 0 0 1.6377 2.8773 -1.3122 H 0 0 3.0544 3.4303 0.5070 H 0 0 3.3378 0.6044 0.8933 H 0 0 1.0941 2.0693 2.4047 H 0 0 -0.5682 3.5799 -0.2604 H 0 0 -0.6007 2.0191 0.6065 H 0 0 -1.8156 3.7632 -3.1984 H 0 0 -0.6495 -0.5657 -1.9148 H 0 0 -2.1322 -0.0752 0.5677 H 0 0 -2.8094 -3.8997 -1.3508 H 0 0 3.9280 2.3106 2.3234 H 0 0 1.8521 4.6481 2.0425 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 174 > 4.73979 > -10.3865 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4518 -2.1866 5.3478 N 0 0 4.1249 -1.1404 4.8132 C 0 0 2.2832 -2.5813 4.7643 C 0 0 3.8040 -0.3924 3.7399 N 0 0 1.8582 -1.8641 3.6355 C 0 0 2.6516 -0.8146 3.1964 C 0 0 0.7503 -1.9989 2.8341 N 0 0 0.8651 -1.0512 1.9278 C 0 0 2.0028 -0.3096 2.1002 N 0 0 1.5589 -3.6422 5.2744 N 0 0 -5.2753 -0.6282 -5.2850 P 0 0 -3.8565 -0.5007 -4.5295 O 0 0 -2.8326 -1.6234 -3.9869 P 0 0 -1.7152 -0.8010 -3.1626 O 0 0 -1.8364 0.2674 -1.9585 P 0 0 1.4368 1.8935 -0.5271 C 0 0 2 0 0 0 1.9993 0.6481 -0.0581 O 0 0 1.8592 2.9454 0.4914 C 0 0 2 0 0 0 2.4473 0.8170 1.2994 C 0 0 1 0 0 0 1.9000 2.1522 1.7803 C 0 0 1 0 0 0 -0.0726 1.7170 -0.6805 C 0 0 -0.3135 0.7389 -1.6887 O 0 0 -2.5195 1.5535 -2.6626 O 0 0 -2.5668 -0.2410 -0.7491 O 0 0 -3.6725 -2.3866 -2.8354 O 0 0 -2.2796 -2.5267 -5.0507 O 0 0 -5.7690 0.8959 -5.4929 O 0 0 -5.2538 -1.4498 -6.5408 O 0 0 -6.2734 -1.1880 -4.1429 O 0 0 2.7456 2.7578 2.7424 O 0 0 0.9684 4.0396 0.5667 O 0 0 5.0459 -0.8698 5.3182 H 0 0 0.1569 -0.8632 1.1328 H 0 0 1.8983 -4.1328 6.0904 H 0 0 0.6932 -3.9319 4.8399 H 0 0 1.8752 2.1022 -1.5095 H 0 0 2.8552 3.3334 0.2450 H 0 0 3.5437 0.7968 1.2878 H 0 0 0.9006 2.0670 2.2225 H 0 0 -0.5491 2.6521 -0.9899 H 0 0 -0.5294 1.3719 0.2520 H 0 0 -2.1001 1.9310 -3.4648 H 0 0 -4.0661 -1.8599 -2.1076 H 0 0 -5.4006 1.4157 -6.2387 H 0 0 -6.3546 -0.6918 -3.3008 H 0 0 3.6364 2.8335 2.3603 H 0 0 1.2571 4.6003 1.3070 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 175 > 4.75038 > -10.37591 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4736 -3.5083 4.8123 N 0 0 1.2291 -3.5840 4.2840 C 0 0 3.2768 -2.4659 4.4514 C 0 0 0.6310 -2.7474 3.4143 N 0 0 2.7466 -1.5345 3.5453 C 0 0 1.4531 -1.7381 3.0878 C 0 0 3.2819 -0.3986 2.9879 N 0 0 2.3355 0.0790 2.2075 C 0 0 1.2052 -0.6931 2.2372 N 0 0 4.5551 -2.3453 4.9631 N 0 0 -3.7407 -1.2408 -2.8212 P 0 0 -2.4951 -0.5524 -3.5799 O 0 0 -2.2689 0.9643 -4.0816 P 0 0 -2.3508 1.8494 -2.7367 O 0 0 -1.6906 3.2553 -2.3047 P 0 0 -0.4809 1.1795 -0.0815 C 0 0 2 0 0 0 -0.2109 0.9385 1.3094 O 0 0 0.1343 0.0056 -0.8356 C 0 0 2 0 0 0 -0.0335 -0.4747 1.5079 C 0 0 1 0 0 0 -0.0542 -1.1450 0.1338 C 0 0 1 0 0 0 0.0370 2.5629 -0.4515 C 0 0 -0.1950 2.8779 -1.8166 O 0 0 -1.4429 4.0108 -3.7134 O 0 0 -2.5057 4.0477 -1.3234 O 0 0 -0.7036 0.9986 -4.4836 O 0 0 -3.1960 1.4082 -5.1754 O 0 0 -3.3558 -2.8071 -2.7349 O 0 0 -4.1032 -0.6167 -1.5052 O 0 0 -4.9271 -1.2083 -3.9190 O 0 0 -1.3228 -1.7599 -0.0782 O 0 0 1.5221 0.2226 -1.0537 O 0 0 0.6358 -4.4330 4.6060 H 0 0 2.4188 0.9738 1.6061 H 0 0 4.9012 -3.0383 5.6124 H 0 0 5.1470 -1.5709 4.6946 H 0 0 -1.5708 1.1501 -0.2004 H 0 0 -0.3508 -0.1520 -1.8014 H 0 0 -0.8522 -0.8185 2.1506 H 0 0 0.7056 -1.9263 0.0299 H 0 0 1.1134 2.6397 -0.2624 H 0 0 -0.4248 3.3257 0.1860 H 0 0 -0.9195 3.5599 -4.4096 H 0 0 -0.0311 0.7313 -3.8224 H 0 0 -2.7358 -3.1043 -2.0354 H 0 0 -4.7669 -1.6052 -4.8014 H 0 0 -2.0158 -1.0896 0.0459 H 0 0 1.8771 -0.5717 -1.4880 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 176 > 4.7512 > -10.37509 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5353 -3.6341 -0.0985 N 0 0 3.0914 -2.4282 -0.3602 C 0 0 1.5340 -3.7061 0.8251 C 0 0 2.7926 -1.2295 0.1754 N 0 0 1.1462 -2.5072 1.4430 C 0 0 1.7997 -1.3425 1.0726 C 0 0 0.1950 -2.2410 2.3948 N 0 0 0.2703 -0.9429 2.6030 C 0 0 1.2135 -0.3427 1.8136 N 0 0 0.9362 -4.9147 1.1293 N 0 0 -3.3938 -0.9731 -0.0375 P 0 0 -3.5815 0.1838 -1.1486 O 0 0 -3.3380 0.1756 -2.7445 P 0 0 -1.7622 -0.1266 -2.9254 O 0 0 -0.4932 0.8714 -2.9082 P 0 0 0.8899 2.6475 0.2191 C 0 0 2 0 0 0 1.6756 1.4595 0.4075 O 0 0 -0.1016 2.6761 1.3753 C 0 0 2 0 0 0 1.6161 1.0550 1.7924 C 0 0 1 0 0 0 0.7159 2.0749 2.5028 C 0 0 1 0 0 0 0.3378 2.6684 -1.1999 C 0 0 -0.5228 1.5637 -1.4475 O 0 0 0.7710 -0.1339 -2.8243 O 0 0 -0.4512 1.8273 -4.0657 O 0 0 -4.0418 -1.1957 -3.2333 O 0 0 -3.8226 1.4048 -3.4567 O 0 0 -3.5687 -0.1910 1.3652 O 0 0 -4.2793 -2.1716 -0.2122 O 0 0 -1.8115 -1.2954 -0.0927 O 0 0 1.5262 3.0836 3.1081 O 0 0 -1.2279 1.8523 1.1179 O 0 0 3.8834 -2.4293 -1.1011 H 0 0 -0.3426 -0.4082 3.3138 H 0 0 1.2451 -5.7566 0.6627 H 0 0 0.1951 -4.9657 1.8151 H 0 0 1.5835 3.4919 0.3212 H 0 0 -0.4489 3.6951 1.5728 H 0 0 2.6370 1.0781 2.1927 H 0 0 0.1021 1.6567 3.3015 H 0 0 1.1725 2.6344 -1.9095 H 0 0 -0.2298 3.5873 -1.3767 H 0 0 0.8036 -0.7918 -2.0975 H 0 0 -3.7713 -2.0421 -2.8181 H 0 0 -4.4727 0.0300 1.6747 H 0 0 -1.4721 -2.0650 0.4112 H 0 0 2.1551 3.4174 2.4469 H 0 0 -1.7924 1.8709 1.9094 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 177 > 4.75292 > -10.37337 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3396 -2.8467 4.2750 N 0 0 1.2084 -1.5297 4.5602 C 0 0 1.7402 -3.2081 3.0219 C 0 0 1.4224 -0.4688 3.7587 N 0 0 1.9892 -2.1736 2.1067 C 0 0 1.8095 -0.8674 2.5372 C 0 0 2.3963 -2.1966 0.7958 N 0 0 2.4595 -0.9327 0.4345 C 0 0 2.0976 -0.0854 1.4481 N 0 0 1.8850 -4.5400 2.6818 N 0 0 -4.1380 -1.7796 -2.8097 P 0 0 -3.6915 -0.3877 -2.1301 O 0 0 -2.8646 0.8786 -2.6902 P 0 0 -1.4336 0.2808 -3.1355 O 0 0 -0.2096 -0.3364 -2.2840 P 0 0 1.5526 2.6895 -0.4863 C 0 0 2 0 0 0 2.5325 1.8399 0.1410 O 0 0 0.6091 3.1097 0.6299 C 0 0 2 0 0 0 2.0274 1.3699 1.4076 C 0 0 1 0 0 0 0.6074 1.9104 1.5530 C 0 0 1 0 0 0 0.9308 1.9462 -1.6723 C 0 0 0.1988 0.8134 -1.2271 O 0 0 -0.9145 -1.4522 -1.3490 O 0 0 0.9222 -0.8671 -3.1159 O 0 0 -3.5812 1.2206 -4.0986 O 0 0 -2.7887 2.0384 -1.7408 O 0 0 -5.3994 -1.4054 -3.7467 O 0 0 -3.0427 -2.5288 -3.5110 O 0 0 -4.8169 -2.5951 -1.5893 O 0 0 0.3227 2.2965 2.8893 O 0 0 -0.6850 3.4305 0.1618 O 0 0 0.8854 -1.2998 5.5697 H 0 0 2.7532 -0.5860 -0.5470 H 0 0 1.6889 -5.2540 3.3699 H 0 0 2.1762 -4.8069 1.7510 H 0 0 2.0792 3.5656 -0.8816 H 0 0 1.0098 3.9910 1.1464 H 0 0 2.7008 1.7345 2.1924 H 0 0 -0.1569 1.1813 1.2623 H 0 0 1.7241 1.6062 -2.3466 H 0 0 0.2538 2.6017 -2.2290 H 0 0 -1.6584 -1.1836 -0.7690 H 0 0 -3.6403 0.5210 -4.7831 H 0 0 -5.2376 -1.0140 -4.6311 H 0 0 -5.5528 -2.1782 -1.0925 H 0 0 0.9976 2.9365 3.1729 H 0 0 -1.2473 3.5876 0.9392 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 178 > 4.78977 > -10.33652 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1503 -3.8813 3.2388 N 0 0 0.6978 -3.1987 2.1610 C 0 0 2.1426 -3.3282 3.9936 C 0 0 1.0958 -1.9995 1.6963 N 0 0 2.6286 -2.0737 3.5922 C 0 0 2.0703 -1.4880 2.4639 C 0 0 3.6026 -1.2655 4.1261 N 0 0 3.6371 -0.2100 3.3424 C 0 0 2.7283 -0.2963 2.3182 N 0 0 2.6387 -3.9859 5.1038 N 0 0 -4.8132 -0.8263 -2.2209 P 0 0 -3.6825 0.2491 -2.6221 O 0 0 -3.6646 1.4260 -3.7243 P 0 0 -2.1540 1.9900 -3.7057 O 0 0 -0.7169 1.2938 -3.4750 P 0 0 1.1089 0.8676 -0.5191 C 0 0 2 0 0 0 2.1868 0.1169 0.0597 O 0 0 0.3405 1.4619 0.6573 C 0 0 2 0 0 0 2.5390 0.7333 1.3094 C 0 0 1 0 0 0 1.4427 1.7426 1.6615 C 0 0 1 0 0 0 0.3089 -0.0277 -1.4522 C 0 0 -0.7988 0.6847 -1.9797 O 0 0 -0.7543 -0.0160 -4.4230 O 0 0 0.4541 2.2017 -3.7192 O 0 0 -3.7670 0.6380 -5.1319 O 0 0 -4.7192 2.4771 -3.5327 O 0 0 -6.0140 0.0474 -1.5854 O 0 0 -5.2313 -1.7492 -3.3282 O 0 0 -4.1793 -1.5781 -0.9374 O 0 0 1.9412 3.0663 1.4811 O 0 0 -0.5628 0.5062 1.1978 O 0 0 -0.0912 -3.6845 1.5971 H 0 0 4.2916 0.6423 3.4662 H 0 0 2.2632 -4.8886 5.3606 H 0 0 3.3747 -3.5738 5.6613 H 0 0 1.5584 1.6847 -1.0976 H 0 0 -0.2280 2.3485 0.3590 H 0 0 3.5116 1.2200 1.1671 H 0 0 1.1085 1.6624 2.7010 H 0 0 -0.0664 -0.9134 -0.9285 H 0 0 0.9478 -0.4036 -2.2599 H 0 0 -1.4490 -0.6910 -4.2710 H 0 0 -3.1179 -0.0664 -5.3389 H 0 0 -6.6288 0.5171 -2.1884 H 0 0 -3.8876 -1.0407 -0.1705 H 0 0 2.2510 3.1557 0.5639 H 0 0 -0.9901 0.9131 1.9707 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 179 > 4.80594 > -10.32035 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0229 -3.9526 3.6919 N 0 0 3.5789 -3.5156 2.5372 C 0 0 2.0038 -3.2316 4.2427 C 0 0 3.2634 -2.4268 1.8101 N 0 0 1.5993 -2.0731 3.5619 C 0 0 2.2566 -1.7497 2.3840 C 0 0 0.6256 -1.1450 3.8420 N 0 0 0.6818 -0.2806 2.8514 C 0 0 1.6502 -0.6053 1.9392 N 0 0 1.4026 -3.6384 5.4188 N 0 0 -4.4847 -1.8872 -3.5777 P 0 0 -3.8808 -0.6272 -4.3812 O 0 0 -2.7504 0.4700 -4.0384 P 0 0 -3.3437 1.2870 -2.7796 O 0 0 -2.7046 2.4253 -1.8309 P 0 0 0.8712 1.8629 -0.3538 C 0 0 2 0 0 0 0.7334 0.5026 0.0938 O 0 0 1.8614 2.5052 0.6097 C 0 0 2 0 0 0 1.9669 0.1043 0.7132 C 0 0 1 0 0 0 2.8118 1.3631 0.9222 C 0 0 1 0 0 0 -0.5051 2.5067 -0.4064 C 0 0 -1.2725 1.8234 -1.3910 O 0 0 -2.3241 3.6113 -2.8624 O 0 0 -3.5947 2.8501 -0.6987 O 0 0 -1.5404 -0.3901 -3.3981 O 0 0 -2.3484 1.3337 -5.1985 O 0 0 -4.5104 -1.4363 -2.0267 O 0 0 -5.8010 -2.3876 -4.0982 O 0 0 -3.3040 -2.9904 -3.6286 O 0 0 3.8966 1.3656 -0.0032 O 0 0 1.2025 2.9139 1.8021 O 0 0 4.3861 -4.1261 2.1469 H 0 0 0.0449 0.5867 2.7446 H 0 0 1.7224 -4.4801 5.8783 H 0 0 0.6499 -3.1011 5.8275 H 0 0 1.2979 1.8097 -1.3635 H 0 0 2.3445 3.3795 0.1623 H 0 0 2.4535 -0.6073 0.0361 H 0 0 3.2434 1.4228 1.9267 H 0 0 -0.4305 3.5650 -0.6751 H 0 0 -1.0305 2.4067 0.5487 H 0 0 -1.7624 3.4021 -3.6387 H 0 0 -1.7090 -0.9144 -2.5868 H 0 0 -5.2443 -0.8672 -1.7111 H 0 0 -2.4115 -2.7553 -3.2988 H 0 0 3.5334 1.2993 -0.9026 H 0 0 1.8790 3.2753 2.3998 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 180 > 4.80709 > -10.3192 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2812 11.4147 2.1157 N 0 0 2.1321 11.2929 1.0694 C 0 0 0.4220 10.3893 2.3846 C 0 0 2.2692 10.2644 0.2106 N 0 0 0.4843 9.2663 1.5452 C 0 0 1.4088 9.2791 0.5113 C 0 0 -0.2282 8.0915 1.5403 N 0 0 0.2502 7.4047 0.5244 C 0 0 1.2470 8.0784 -0.1287 N 0 0 -0.4669 10.4678 3.4402 N 0 0 0.0916 -1.6697 1.8612 P 0 0 0.1500 -0.2830 1.0374 O 0 0 -1.0214 0.6127 0.3815 P 0 0 -0.2454 1.8336 -0.3337 O 0 0 -0.7909 3.0553 -1.2373 P 0 0 1.7606 5.6992 -2.6044 C 0 0 2 0 0 0 2.0841 6.1992 -1.2881 O 0 0 1.7967 6.9128 -3.5251 C 0 0 2 0 0 0 1.9906 7.6355 -1.2948 C 0 0 1 0 0 0 1.3370 8.0287 -2.6111 C 0 0 1 0 0 0 0.4122 4.9849 -2.5338 C 0 0 0.5441 3.8557 -1.6743 O 0 0 -1.2714 2.3300 -2.6006 O 0 0 -1.8447 3.8930 -0.5723 O 0 0 -1.5411 -0.2877 -0.8566 O 0 0 -2.0968 1.0334 1.3403 O 0 0 1.6398 -2.0508 2.1204 O 0 0 -0.7503 -1.6148 3.1027 O 0 0 -0.3879 -2.7548 0.7642 O 0 0 1.7793 9.2957 -3.0665 O 0 0 0.9662 6.7772 -4.6603 O 0 0 2.7911 12.1379 0.9020 H 0 0 -0.0893 6.4234 0.2240 H 0 0 -0.4813 11.2949 4.0211 H 0 0 -1.1029 9.7068 3.6369 H 0 0 2.5359 4.9756 -2.8804 H 0 0 2.8213 7.0951 -3.8721 H 0 0 3.0091 8.0310 -1.2012 H 0 0 0.2430 8.0616 -2.5485 H 0 0 0.1028 4.6273 -3.5204 H 0 0 -0.3644 5.6416 -2.1300 H 0 0 -0.6365 1.7561 -3.0796 H 0 0 -0.8908 -0.5983 -1.5219 H 0 0 1.8494 -2.8014 2.7161 H 0 0 0.1195 -2.8406 -0.0707 H 0 0 2.7497 9.2776 -3.1222 H 0 0 0.9742 7.6283 -5.1309 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 181 > 4.82337 > -10.30292 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5567 -1.9120 3.1537 N 0 0 -1.4553 -0.6495 2.6764 C 0 0 -0.6121 -2.8263 2.7905 C 0 0 -0.5219 -0.1318 1.8553 N 0 0 0.4108 -2.3849 1.9368 C 0 0 0.3865 -1.0605 1.5221 C 0 0 1.4911 -3.0408 1.3988 N 0 0 2.1124 -2.1361 0.6740 C 0 0 1.4786 -0.9210 0.7100 N 0 0 -0.6723 -4.1281 3.2511 N 0 0 -1.2728 -2.5730 -2.3138 P 0 0 -2.0465 -1.4514 -3.1683 O 0 0 -2.1861 0.1510 -3.1013 P 0 0 -2.3881 0.4983 -1.5370 O 0 0 -2.6410 1.8976 -0.7711 P 0 0 0.9854 2.2748 -0.7371 C 0 0 2 0 0 0 0.8318 0.8348 -0.7258 O 0 0 2.2845 2.5744 0.0130 C 0 0 2 0 0 0 1.9284 0.2640 0.0074 C 0 0 1 0 0 0 2.4510 1.3664 0.9093 C 0 0 1 0 0 0 -0.2736 2.8988 -0.1431 C 0 0 -1.3398 2.8012 -1.0838 O 0 0 -3.7930 2.6029 -1.6633 O 0 0 -3.0104 1.7598 0.6776 O 0 0 -0.7056 0.7012 -3.4388 O 0 0 -3.2561 0.7025 -3.9997 O 0 0 -1.7291 -2.3310 -0.7838 O 0 0 -1.4831 -3.9804 -2.7932 O 0 0 0.2742 -2.1098 -2.3229 O 0 0 3.8045 1.1616 1.2721 O 0 0 2.2458 3.7776 0.7542 O 0 0 -2.2311 0.0357 3.0003 H 0 0 3.0164 -2.3029 0.1040 H 0 0 -1.4256 -4.4070 3.8648 H 0 0 0.0291 -4.8040 2.9804 H 0 0 1.0800 2.5785 -1.7862 H 0 0 3.1173 2.6473 -0.6975 H 0 0 2.6851 -0.0538 -0.7213 H 0 0 1.8684 1.4818 1.8301 H 0 0 -0.1329 3.9669 0.0448 H 0 0 -0.5501 2.4172 0.7985 H 0 0 -3.6407 2.7232 -2.6248 H 0 0 0.0526 0.4259 -2.8836 H 0 0 -2.5855 -2.6993 -0.4791 H 0 0 0.5137 -1.2411 -1.9396 H 0 0 4.3279 1.0628 0.4588 H 0 0 3.0719 3.8335 1.2642 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 182 > 4.82515 > -10.30114 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2478 -3.5955 0.1838 N 0 0 0.5624 -2.5508 -0.6157 C 0 0 0.4851 -3.4886 1.5224 C 0 0 1.0965 -1.3636 -0.2756 N 0 0 1.0473 -2.2862 1.9803 C 0 0 1.3134 -1.2929 1.0476 C 0 0 1.4153 -1.8799 3.2389 N 0 0 1.9045 -0.6700 3.0770 C 0 0 1.8407 -0.2525 1.7706 N 0 0 0.1827 -4.5299 2.3797 N 0 0 -3.2499 -2.2746 -0.7048 P 0 0 -2.5302 -1.1410 -1.5959 O 0 0 -2.7490 -0.6815 -3.1265 P 0 0 -1.6037 0.4275 -3.3864 O 0 0 -1.2665 1.7822 -2.5718 P 0 0 1.1562 2.4657 -0.1540 C 0 0 2 0 0 0 1.8996 1.2368 -0.0697 O 0 0 1.6517 3.2925 1.0201 C 0 0 2 0 0 0 2.3373 1.0304 1.2869 C 0 0 1 0 0 0 1.8472 2.2367 2.0899 C 0 0 1 0 0 0 -0.3408 2.1516 -0.1256 C 0 0 -0.6649 1.2473 -1.1735 O 0 0 0.0187 2.3731 -3.3541 O 0 0 -2.4213 2.7344 -2.4560 O 0 0 -2.2426 -1.9540 -3.9847 O 0 0 -4.1422 -0.2252 -3.4485 O 0 0 -4.7937 -1.8096 -0.6062 O 0 0 -3.0514 -3.6817 -1.1876 O 0 0 -2.6853 -1.9986 0.7849 O 0 0 2.8011 2.6506 3.0547 O 0 0 0.7363 4.2932 1.4156 O 0 0 0.3519 -2.6888 -1.6707 H 0 0 2.3132 -0.0521 3.8648 H 0 0 -0.2217 -5.3797 2.0107 H 0 0 0.3597 -4.4495 3.3718 H 0 0 1.4074 2.9429 -1.1065 H 0 0 2.6053 3.7749 0.7733 H 0 0 3.4305 0.9470 1.2804 H 0 0 0.9099 2.0392 2.6227 H 0 0 -0.9396 3.0632 -0.2178 H 0 0 -0.6250 1.6538 0.8064 H 0 0 0.7985 1.7936 -3.4883 H 0 0 -1.3410 -2.3049 -3.8240 H 0 0 -5.3893 -1.9796 -1.3667 H 0 0 -2.7824 -1.1016 1.1695 H 0 0 3.6389 2.8326 2.5960 H 0 0 1.0806 4.6981 2.2300 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 183 > 4.86833 > -10.25796 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5341 -3.7035 -0.5208 N 0 0 3.2465 -2.5674 -0.7080 C 0 0 1.4707 -3.6761 0.3335 C 0 0 3.0581 -1.3540 -0.1544 N 0 0 1.1903 -2.4552 0.9660 C 0 0 2.0048 -1.3712 0.6778 C 0 0 0.2126 -2.0959 1.8587 N 0 0 0.4225 -0.8193 2.1035 C 0 0 1.4958 -0.3277 1.4126 N 0 0 0.7091 -4.8083 0.5542 N 0 0 -3.8772 -2.1131 -0.3683 P 0 0 -3.2968 -1.8356 -1.8475 O 0 0 -2.2207 -0.7653 -2.3954 P 0 0 -2.7804 0.6680 -1.9100 O 0 0 -2.1155 2.1385 -1.8979 P 0 0 1.0832 2.8454 0.2725 C 0 0 2 0 0 0 1.7468 1.5803 0.1121 O 0 0 0.4901 2.8399 1.6787 C 0 0 2 0 0 0 2.0330 1.0219 1.4087 C 0 0 1 0 0 0 1.4973 2.0090 2.4515 C 0 0 1 0 0 0 0.1190 3.0601 -0.8873 C 0 0 -0.7936 1.9749 -0.9843 O 0 0 -1.5404 2.3077 -3.4001 O 0 0 -3.0503 3.2306 -1.4643 O 0 0 -0.9269 -1.0131 -1.4590 O 0 0 -1.9446 -0.8616 -3.8677 O 0 0 -5.0120 -3.2436 -0.5772 O 0 0 -2.8445 -2.4564 0.6654 O 0 0 -4.7355 -0.7852 -0.0304 O 0 0 2.5644 2.8445 2.9030 O 0 0 -0.7804 2.2079 1.7073 O 0 0 4.0803 -2.6470 -1.3972 H 0 0 -0.1815 -0.2210 2.7701 H 0 0 0.9427 -5.6686 0.0776 H 0 0 -0.0802 -4.7840 1.1854 H 0 0 1.8646 3.6139 0.2190 H 0 0 0.3759 3.8604 2.0584 H 0 0 3.1217 0.9192 1.4967 H 0 0 1.0824 1.5291 3.3409 H 0 0 0.6763 3.1011 -1.8289 H 0 0 -0.4296 3.9990 -0.7601 H 0 0 -0.9337 1.6236 -3.7551 H 0 0 -1.0335 -0.9639 -0.4855 H 0 0 -4.7362 -4.1805 -0.6678 H 0 0 -5.4394 -0.5054 -0.6535 H 0 0 2.9991 3.2384 2.1280 H 0 0 -1.0840 2.2044 2.6311 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 184 > 4.8694 > -10.25689 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9614 -3.6909 1.1687 N 0 0 0.4900 -2.6087 0.5068 C 0 0 2.0084 -3.5275 2.0277 C 0 0 0.9164 -1.3333 0.5685 N 0 0 2.5277 -2.2304 2.1646 C 0 0 1.9444 -1.2129 1.4218 C 0 0 3.5563 -1.7410 2.9325 N 0 0 3.5984 -0.4540 2.6653 C 0 0 2.6437 -0.0837 1.7527 N 0 0 2.5253 -4.6019 2.7273 N 0 0 -4.9887 -0.8204 -3.2790 P 0 0 -3.4555 -1.1418 -3.6547 O 0 0 -2.0501 -0.4404 -3.2935 P 0 0 -1.8565 -0.6476 -1.7077 O 0 0 -2.2217 0.2397 -0.4117 P 0 0 1.1354 2.3451 -0.3371 C 0 0 2 0 0 0 2.0615 1.2599 -0.1027 O 0 0 0.9823 3.0820 0.9932 C 0 0 2 0 0 0 2.4491 1.2744 1.2801 C 0 0 1 0 0 0 1.3590 2.0316 2.0177 C 0 0 1 0 0 0 -0.1390 1.7778 -0.9618 C 0 0 -0.8603 1.0112 -0.0088 O 0 0 -3.1989 1.4006 -0.9703 O 0 0 -2.8128 -0.5575 0.7164 O 0 0 -0.9669 -1.4618 -3.9267 O 0 0 -1.9090 0.9735 -3.7770 O 0 0 -5.1201 0.7766 -3.4934 O 0 0 -6.0130 -1.6315 -4.0171 O 0 0 -5.0442 -0.9838 -1.6724 O 0 0 1.8347 2.6165 3.2176 O 0 0 -0.3193 3.5926 1.2034 O 0 0 -0.3428 -2.7959 -0.1623 H 0 0 4.2908 0.2547 3.0993 H 0 0 2.1222 -5.5203 2.6014 H 0 0 3.3011 -4.4784 3.3639 H 0 0 1.6056 3.0080 -1.0728 H 0 0 1.6806 3.9272 1.0331 H 0 0 3.4191 1.7833 1.3488 H 0 0 0.5008 1.3997 2.2720 H 0 0 0.1228 1.1294 -1.8032 H 0 0 -0.7761 2.5919 -1.3195 H 0 0 -2.9097 1.9524 -1.7274 H 0 0 -0.9981 -2.4063 -3.6643 H 0 0 -5.2362 1.1243 -4.4031 H 0 0 -5.1018 -1.8846 -1.2888 H 0 0 2.6035 3.1721 3.0042 H 0 0 -0.3496 3.9523 2.1064 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 185 > 4.88471 > -10.24158 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5319 -2.8330 2.6254 N 0 0 -0.3008 -2.2122 1.4464 C 0 0 0.1858 -2.4464 3.7181 C 0 0 0.5683 -1.2213 1.1746 N 0 0 1.1247 -1.4178 3.5386 C 0 0 1.2542 -0.8646 2.2715 C 0 0 1.9920 -0.8206 4.4195 N 0 0 2.6391 0.0743 3.7062 C 0 0 2.2200 0.0993 2.3984 N 0 0 -0.0119 -3.0521 4.9446 N 0 0 -3.0991 -0.9330 -5.3057 P 0 0 -3.6391 -1.2481 -3.8172 O 0 0 -2.9960 -2.1338 -2.6315 P 0 0 -1.7817 -1.2399 -2.0597 O 0 0 -1.7441 0.1960 -1.3245 P 0 0 1.7541 1.8105 -0.5666 C 0 0 2 0 0 0 2.2882 0.6383 0.0846 O 0 0 2.3424 2.9877 0.1972 C 0 0 2 0 0 0 2.7694 0.9979 1.3923 C 0 0 1 0 0 0 2.3957 2.4589 1.6153 C 0 0 1 0 0 0 0.2283 1.7299 -0.5513 C 0 0 -0.1729 0.5729 -1.2779 O 0 0 -2.3481 1.2137 -2.4262 O 0 0 -2.4498 0.2299 0.0006 O 0 0 -4.1100 -2.0676 -1.4619 O 0 0 -2.6073 -3.5260 -3.0365 O 0 0 -1.6872 -0.1800 -5.0856 O 0 0 -3.0289 -2.1334 -6.2039 O 0 0 -4.0800 0.2423 -5.8229 O 0 0 3.3887 3.1269 2.3748 O 0 0 1.5951 4.1818 0.0872 O 0 0 -0.8972 -2.5597 0.6097 H 0 0 3.4132 0.7319 4.0778 H 0 0 -0.6963 -3.7907 5.0337 H 0 0 0.5218 -2.7646 5.7537 H 0 0 2.1024 1.7992 -1.6054 H 0 0 3.3577 3.1996 -0.1599 H 0 0 3.8555 0.8431 1.4011 H 0 0 1.4359 2.5744 2.1328 H 0 0 -0.2180 2.6084 -1.0271 H 0 0 -0.1529 1.6413 0.4708 H 0 0 -1.9434 1.2380 -3.3193 H 0 0 -4.4179 -1.1907 -1.1484 H 0 0 -1.1206 0.0030 -5.8649 H 0 0 -4.1736 1.0537 -5.2799 H 0 0 3.1572 4.0713 2.3895 H 0 0 0.7540 4.0656 0.5601 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 186 > 4.90269 > -10.2236 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5214 -3.8128 1.2728 N 0 0 2.4459 -2.9146 0.8582 C 0 0 0.3949 -3.3547 1.8910 C 0 0 2.4246 -1.5723 0.9677 N 0 0 0.2755 -1.9662 2.0552 C 0 0 1.3020 -1.1646 1.5807 C 0 0 -0.7145 -1.1969 2.6136 N 0 0 -0.3055 0.0465 2.4706 C 0 0 0.9182 0.1232 1.8646 N 0 0 -0.5817 -4.2312 2.3253 N 0 0 -2.3319 -2.5727 -1.3566 P 0 0 -2.5136 -1.7160 -2.7115 O 0 0 -3.3272 -0.3541 -3.0077 P 0 0 -2.4364 0.8158 -2.3411 O 0 0 -0.9166 1.2935 -2.6037 P 0 0 1.3235 2.9137 -0.1088 C 0 0 2 0 0 0 1.5761 1.5195 0.1282 O 0 0 0.6212 3.4178 1.1472 C 0 0 2 0 0 0 1.6975 1.3059 1.5474 C 0 0 1 0 0 0 1.3121 2.6205 2.2400 C 0 0 1 0 0 0 0.6080 3.0857 -1.4426 C 0 0 -0.6397 2.4040 -1.4621 O 0 0 -0.0279 0.0280 -2.1301 O 0 0 -0.6480 1.7499 -4.0091 O 0 0 -3.1272 -0.1333 -4.5968 O 0 0 -4.7608 -0.3745 -2.5633 O 0 0 -3.8125 -3.1124 -1.0014 O 0 0 -1.2818 -3.6429 -1.4237 O 0 0 -2.0648 -1.4543 -0.2214 O 0 0 2.4957 3.3003 2.6605 O 0 0 -0.7626 3.1025 1.1303 O 0 0 3.3204 -3.3343 0.3729 H 0 0 -0.8646 0.9132 2.7927 H 0 0 -0.4600 -5.2247 2.1845 H 0 0 -1.4177 -3.8885 2.7790 H 0 0 2.3057 3.3973 -0.1885 H 0 0 0.7311 4.5018 1.2528 H 0 0 2.7440 1.0537 1.7594 H 0 0 0.7010 2.4848 3.1354 H 0 0 1.2438 2.7007 -2.2477 H 0 0 0.4164 4.1452 -1.6385 H 0 0 -0.1529 -0.3248 -1.2234 H 0 0 -2.2171 -0.1116 -4.9620 H 0 0 -4.1578 -3.8972 -1.4775 H 0 0 -2.7168 -0.7315 -0.1019 H 0 0 3.0870 3.3979 1.8955 H 0 0 -1.1427 3.4109 1.9706 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 187 > 4.92777 > -10.19852 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9541 -4.4268 3.2374 N 0 0 0.8398 -4.2443 1.9003 C 0 0 0.9968 -3.3294 4.0480 C 0 0 0.7585 -3.0894 1.2122 N 0 0 0.9185 -2.0728 3.4271 C 0 0 0.8042 -2.0382 2.0454 C 0 0 0.9368 -0.7981 3.9408 N 0 0 0.8426 -0.0046 2.8944 C 0 0 0.7566 -0.7077 1.7232 N 0 0 1.1150 -3.4645 5.4187 N 0 0 -2.1437 -2.0649 -3.0921 P 0 0 -2.2067 -0.6310 -2.3617 O 0 0 -2.6231 0.8374 -2.8829 P 0 0 -2.1988 1.8054 -1.6715 O 0 0 -2.1675 3.4013 -1.4662 P 0 0 0.5300 1.9998 -0.4418 C 0 0 2 0 0 0 -0.1129 1.0429 0.4161 O 0 0 2.0173 1.6893 -0.3238 C 0 0 2 0 0 0 0.6622 -0.1686 0.3784 C 0 0 1 0 0 0 2.0223 0.1724 -0.2392 C 0 0 1 0 0 0 0.1124 3.4116 -0.0491 C 0 0 -1.2950 3.6295 -0.1254 O 0 0 -1.2426 3.9472 -2.6746 O 0 0 -3.5332 4.0254 -1.4171 O 0 0 -1.5308 1.1579 -4.0306 O 0 0 -4.0513 0.9671 -3.3241 O 0 0 -1.5625 -3.0709 -1.9692 O 0 0 -3.4291 -2.5135 -3.7235 O 0 0 -0.9101 -1.9177 -4.1267 O 0 0 2.1065 -0.3946 -1.5448 O 0 0 2.5433 2.2346 0.8795 O 0 0 0.8113 -5.1505 1.3050 H 0 0 0.8336 1.0761 2.9313 H 0 0 1.1679 -4.3874 5.8282 H 0 0 1.1441 -2.6490 6.0155 H 0 0 0.2058 1.7797 -1.4635 H 0 0 2.5817 2.0922 -1.1705 H 0 0 0.1030 -0.8928 -0.2260 H 0 0 2.8642 -0.2222 0.3392 H 0 0 0.6157 4.1561 -0.6741 H 0 0 0.3832 3.6123 0.9925 H 0 0 -0.3518 3.5631 -2.8154 H 0 0 -0.5777 1.0809 -3.8128 H 0 0 -2.1680 -3.4107 -1.2765 H 0 0 -0.0341 -1.6444 -3.7805 H 0 0 1.3522 -0.0779 -2.0697 H 0 0 3.4755 1.9645 0.9389 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 188 > 4.95003 > -10.17626 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0313 -2.1375 3.8685 N 0 0 -0.3282 -1.1542 2.9866 C 0 0 1.2790 -2.4508 4.0824 C 0 0 0.5117 -0.3994 2.2538 N 0 0 2.2374 -1.7214 3.3620 C 0 0 1.7876 -0.7388 2.4911 C 0 0 3.6097 -1.7884 3.3489 N 0 0 3.9882 -0.8641 2.4928 C 0 0 2.9210 -0.2008 1.9444 N 0 0 1.6327 -3.4445 4.9755 N 0 0 -4.3105 -2.4929 -5.1315 P 0 0 -3.4216 -1.6675 -4.0690 O 0 0 -3.8435 -0.7950 -2.7790 P 0 0 -2.4509 -0.1944 -2.2284 O 0 0 -2.1335 0.8371 -1.0285 P 0 0 1.5720 2.0009 -0.4663 C 0 0 2 0 0 0 2.0635 0.7018 -0.0598 O 0 0 2.3652 3.0313 0.3358 C 0 0 2 0 0 0 3.0296 0.8834 0.9880 C 0 0 1 0 0 0 2.7645 2.2585 1.5751 C 0 0 1 0 0 0 0.0612 2.0372 -0.2563 C 0 0 -0.5385 1.0807 -1.1257 O 0 0 -2.7728 2.2278 -1.5508 O 0 0 -2.6270 0.3925 0.3178 O 0 0 -4.5881 0.4906 -3.4169 O 0 0 -4.6509 -1.5397 -1.7560 O 0 0 -3.2530 -3.0126 -6.2365 O 0 0 -5.1664 -3.5726 -4.5362 O 0 0 -5.1368 -1.3484 -5.9192 O 0 0 3.9158 2.8081 2.1904 O 0 0 1.6222 4.1912 0.6535 O 0 0 -1.3846 -0.9469 2.8555 H 0 0 5.0124 -0.6306 2.2339 H 0 0 0.9113 -3.9461 5.4754 H 0 0 2.6045 -3.6724 5.1367 H 0 0 1.7872 2.1019 -1.5366 H 0 0 3.2520 3.3453 -0.2289 H 0 0 4.0271 0.8215 0.5347 H 0 0 1.9543 2.2583 2.3133 H 0 0 -0.3454 3.0223 -0.5033 H 0 0 -0.2047 1.7868 0.7745 H 0 0 -2.5089 2.5696 -2.4313 H 0 0 -4.1165 1.0223 -4.0929 H 0 0 -2.7093 -3.8038 -6.0366 H 0 0 -4.6426 -0.6166 -6.3458 H 0 0 4.6391 2.8080 1.5407 H 0 0 2.1762 4.7428 1.2322 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 189 > 5.00434 > -10.12195 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2751 -4.0924 0.4222 N 0 0 0.6351 -3.1815 -0.5115 C 0 0 0.4051 -3.7649 1.7400 C 0 0 1.1206 -1.9387 -0.3313 N 0 0 0.9058 -2.4872 2.0361 C 0 0 1.2260 -1.6515 0.9762 C 0 0 1.1648 -1.8678 3.2333 N 0 0 1.6417 -0.6847 2.9105 C 0 0 1.6695 -0.4874 1.5545 N 0 0 0.0566 -4.6638 2.7306 N 0 0 -3.1678 -1.5349 -0.1815 P 0 0 -2.0965 -1.3581 -1.3726 O 0 0 -2.2603 -0.9091 -2.9135 P 0 0 -2.6944 0.6445 -2.8526 O 0 0 -1.9669 1.9594 -2.2591 P 0 0 0.9533 2.2387 -0.4215 C 0 0 2 0 0 0 1.4041 0.8747 -0.3426 O 0 0 1.8638 3.0112 0.5187 C 0 0 2 0 0 0 2.1770 0.6860 0.8595 C 0 0 1 0 0 0 2.0990 2.0055 1.6271 C 0 0 1 0 0 0 -0.5325 2.2876 -0.0627 C 0 0 -1.2641 1.4122 -0.9117 O 0 0 -0.7326 2.1902 -3.2774 O 0 0 -2.8660 3.1473 -2.0793 O 0 0 -0.7373 -0.8698 -3.4548 O 0 0 -3.1801 -1.7797 -3.7193 O 0 0 -4.2366 -2.6125 -0.7349 O 0 0 -2.5599 -1.9061 1.1405 O 0 0 -4.0014 -0.1514 -0.1490 O 0 0 3.2986 2.2794 2.3316 O 0 0 1.2803 4.2069 0.9940 O 0 0 0.5124 -3.4947 -1.5427 H 0 0 1.9779 0.0597 3.6191 H 0 0 -0.3008 -5.5744 2.4760 H 0 0 0.1539 -4.4193 3.7067 H 0 0 1.0887 2.5732 -1.4545 H 0 0 2.8067 3.2633 0.0181 H 0 0 3.2056 0.4412 0.5677 H 0 0 1.2765 2.0328 2.3508 H 0 0 -0.9299 3.3043 -0.1432 H 0 0 -0.7028 1.9358 0.9594 H 0 0 -0.9098 2.5999 -4.1508 H 0 0 -0.0758 -0.3328 -2.9686 H 0 0 -4.6902 -2.4371 -1.5867 H 0 0 -4.4441 0.1558 -0.9684 H 0 0 4.0344 2.2700 1.6962 H 0 0 1.8801 4.5781 1.6634 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 190 > 5.01576 > -10.11053 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1365 -2.9749 3.9515 N 0 0 4.4225 -1.6532 3.8875 C 0 0 3.1541 -3.4733 3.1461 C 0 0 3.8601 -0.7069 3.1117 N 0 0 2.5027 -2.5661 2.2961 C 0 0 2.9033 -1.2387 2.3352 C 0 0 1.4904 -2.7367 1.3828 N 0 0 1.2786 -1.5396 0.8775 C 0 0 2.1122 -0.5981 1.4185 N 0 0 2.8268 -4.8156 3.1781 N 0 0 -5.2988 -2.1452 -2.4090 P 0 0 -4.7081 -0.6466 -2.4920 O 0 0 -3.2012 -0.0905 -2.3274 P 0 0 -3.3575 1.5075 -2.4144 O 0 0 -2.3624 2.7531 -2.6432 P 0 0 0.7171 2.0148 -0.2852 C 0 0 2 0 0 0 1.7486 1.0164 -0.2539 O 0 0 0.0746 2.0035 1.0987 C 0 0 2 0 0 0 2.1615 0.8223 1.1102 C 0 0 1 0 0 0 1.2471 1.6667 1.9995 C 0 0 1 0 0 0 -0.2118 1.7396 -1.4590 C 0 0 -1.2529 2.6991 -1.4708 O 0 0 -1.5780 2.3771 -4.0069 O 0 0 -3.0861 4.0686 -2.7153 O 0 0 -2.8776 -0.3646 -0.7680 O 0 0 -2.2143 -0.6852 -3.2893 O 0 0 -4.7010 -2.9017 -3.7052 O 0 0 -5.0561 -2.8518 -1.1074 O 0 0 -6.8619 -1.9577 -2.7776 O 0 0 1.9270 2.8589 2.3852 O 0 0 -0.9021 0.9748 1.1881 O 0 0 5.2109 -1.3131 4.5504 H 0 0 0.5391 -1.3052 0.1242 H 0 0 3.3235 -5.4359 3.8033 H 0 0 2.0974 -5.1837 2.5825 H 0 0 1.2107 2.9834 -0.4378 H 0 0 -0.4035 2.9612 1.3275 H 0 0 3.2108 1.1318 1.1797 H 0 0 0.9515 1.1500 2.9182 H 0 0 -0.6204 0.7286 -1.4069 H 0 0 0.3615 1.8031 -2.3900 H 0 0 -1.1353 1.5052 -4.0819 H 0 0 -3.4914 -0.0143 -0.0878 H 0 0 -3.7769 -3.2293 -3.6778 H 0 0 -7.1010 -1.5163 -3.6203 H 0 0 2.2323 3.3134 1.5821 H 0 0 -1.2525 0.9833 2.0952 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 191 > 5.02314 > -10.10315 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4212 -3.8675 1.6285 N 0 0 2.2518 -3.0827 0.5400 C 0 0 2.4597 -3.2788 2.8572 C 0 0 2.1044 -1.7460 0.4805 N 0 0 2.3221 -1.8825 2.9043 C 0 0 2.1484 -1.2022 1.7064 C 0 0 2.3262 -1.0081 3.9631 N 0 0 2.1571 0.1793 3.4242 C 0 0 2.0360 0.1165 2.0579 N 0 0 2.6275 -4.0381 3.9999 N 0 0 -3.5394 2.5198 -2.9424 P 0 0 -2.8501 1.0734 -2.7619 O 0 0 -3.4148 -0.3272 -2.1960 P 0 0 -2.2012 -1.3676 -2.3936 O 0 0 -0.9051 -1.7677 -1.5241 P 0 0 1.1585 1.5596 -1.0266 C 0 0 2 0 0 0 2.1517 0.9820 -0.1507 O 0 0 0.2558 2.4132 -0.1420 C 0 0 2 0 0 0 1.8114 1.2795 1.2134 C 0 0 1 0 0 0 0.3632 1.7428 1.2099 C 0 0 1 0 0 0 0.4880 0.4359 -1.8190 C 0 0 -0.2981 -0.3805 -0.9623 O 0 0 -1.5408 -2.4496 -0.2015 O 0 0 0.0721 -2.6494 -2.2473 O 0 0 -3.4862 -0.0887 -0.5985 O 0 0 -4.7098 -0.7646 -2.8171 O 0 0 -4.2554 2.8311 -1.5282 O 0 0 -2.6135 3.6006 -3.4197 O 0 0 -4.7845 2.2364 -3.9344 O 0 0 0.0911 2.6509 2.2639 O 0 0 -1.0785 2.4745 -0.6004 O 0 0 2.2319 -3.6024 -0.4114 H 0 0 2.1086 1.1144 3.9659 H 0 0 2.7211 -5.0418 3.9228 H 0 0 2.6530 -3.6018 4.9116 H 0 0 1.6924 2.1998 -1.7384 H 0 0 0.6410 3.4395 -0.0947 H 0 0 2.4965 2.0608 1.5649 H 0 0 -0.3467 0.9132 1.2999 H 0 0 1.2542 -0.1903 -2.2879 H 0 0 -0.1562 0.8477 -2.6009 H 0 0 -2.1969 -1.9459 0.3254 H 0 0 -2.6863 0.2380 -0.1343 H 0 0 -3.7129 3.1711 -0.7855 H 0 0 -5.4400 1.5507 -3.6851 H 0 0 0.7205 3.3893 2.2016 H 0 0 -1.5940 2.9574 0.0679 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 192 > 5.03898 > -10.08731 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1524 -4.4370 2.5295 N 0 0 3.5132 -3.8025 1.3890 C 0 0 2.2141 -3.8573 3.3325 C 0 0 3.0668 -2.6295 0.9004 N 0 0 1.6820 -2.6293 2.9116 C 0 0 2.1445 -2.0970 1.7172 C 0 0 0.7400 -1.8035 3.4758 N 0 0 0.6264 -0.7932 2.6403 C 0 0 1.4554 -0.9243 1.5583 N 0 0 1.8138 -4.4656 4.5070 N 0 0 -4.0397 -1.0773 -2.0275 P 0 0 -3.7299 -0.3798 -3.4493 O 0 0 -2.7845 0.8685 -3.8425 P 0 0 -3.2966 2.0793 -2.9066 O 0 0 -2.5394 3.0506 -1.8650 P 0 0 0.3631 1.9070 -0.0866 C 0 0 2 0 0 0 0.2790 0.4828 0.1019 O 0 0 1.5018 2.3677 0.8142 C 0 0 2 0 0 0 1.5868 -0.0057 0.4418 C 0 0 1 0 0 0 2.4743 1.2045 0.7408 C 0 0 1 0 0 0 -0.9967 2.5238 0.2032 C 0 0 -1.9199 2.0416 -0.7674 O 0 0 -1.2585 3.5767 -2.7012 O 0 0 -3.4026 4.1414 -1.3000 O 0 0 -1.3465 0.4571 -3.2263 O 0 0 -2.7563 1.1881 -5.3088 O 0 0 -5.1716 -2.1837 -2.3499 O 0 0 -2.8363 -1.6122 -1.3071 O 0 0 -4.8516 0.0551 -1.2073 O 0 0 3.3883 1.3998 -0.3359 O 0 0 1.0483 2.5243 2.1528 O 0 0 4.2621 -4.3087 0.7896 H 0 0 -0.0385 0.0498 2.7698 H 0 0 2.2202 -5.3522 4.7727 H 0 0 1.1247 -4.0313 5.1059 H 0 0 0.6268 2.0567 -1.1409 H 0 0 1.9195 3.3207 0.4749 H 0 0 1.9513 -0.5808 -0.4171 H 0 0 3.0688 1.0798 1.6518 H 0 0 -0.9508 3.6173 0.1727 H 0 0 -1.3759 2.2128 1.1814 H 0 0 -0.6582 2.9202 -3.1146 H 0 0 -1.2876 0.2163 -2.2771 H 0 0 -4.8998 -3.0420 -2.7392 H 0 0 -5.6552 0.4466 -1.6111 H 0 0 2.8781 1.5226 -1.1542 H 0 0 1.8164 2.7808 2.6915 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 193 > 5.06091 > -10.06538 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4395 -3.3050 4.0306 N 0 0 3.1841 -2.1740 4.0468 C 0 0 1.4006 -3.3928 3.1499 C 0 0 3.0525 -1.0676 3.2897 N 0 0 1.1775 -2.2891 2.3121 C 0 0 2.0234 -1.1971 2.4377 C 0 0 0.2350 -2.0591 1.3395 N 0 0 0.4995 -0.8527 0.8842 C 0 0 1.5770 -0.2896 1.5129 N 0 0 0.6094 -4.5249 3.0969 N 0 0 -3.3710 -2.4803 -2.0750 P 0 0 -4.1793 -1.1891 -2.6031 O 0 0 -3.6986 0.1369 -3.3867 P 0 0 -2.4942 0.7306 -2.4918 O 0 0 -1.4839 1.9627 -2.7487 P 0 0 1.3715 2.7216 -0.1274 C 0 0 2 0 0 0 1.9291 1.3960 -0.0935 O 0 0 0.6483 2.8993 1.2052 C 0 0 2 0 0 0 2.1479 1.0272 1.2802 C 0 0 1 0 0 0 1.5311 2.1167 2.1596 C 0 0 1 0 0 0 0.5527 2.8995 -1.4001 C 0 0 -0.4945 1.9411 -1.4713 O 0 0 -0.5560 1.4385 -3.9655 O 0 0 -2.1629 3.2772 -3.0044 O 0 0 -2.9537 -0.4408 -4.7002 O 0 0 -4.7983 1.1157 -3.6804 O 0 0 -2.8926 -3.2535 -3.4103 O 0 0 -2.2564 -2.1653 -1.1194 O 0 0 -4.5048 -3.4532 -1.4601 O 0 0 2.5630 2.9551 2.6738 O 0 0 -0.6468 2.3170 1.1798 O 0 0 3.9952 -2.1589 4.7668 H 0 0 -0.0564 -0.3476 0.1068 H 0 0 0.8008 -5.2985 3.7183 H 0 0 -0.1607 -4.5858 2.4446 H 0 0 2.2223 3.4139 -0.1678 H 0 0 0.5477 3.9587 1.4615 H 0 0 3.2311 0.9398 1.4244 H 0 0 0.9857 1.7122 3.0184 H 0 0 1.1967 2.7563 -2.2742 H 0 0 0.1228 3.9055 -1.4380 H 0 0 -0.0947 0.5782 -3.8707 H 0 0 -2.2235 -1.0856 -4.5860 H 0 0 -3.5658 -3.5122 -4.0750 H 0 0 -5.2596 -3.7192 -2.0270 H 0 0 3.0874 3.2923 1.9282 H 0 0 -1.0331 2.4240 2.0657 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 194 > 5.07831 > -10.04798 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5968 -3.9210 0.7056 N 0 0 1.0821 -2.8719 0.0228 C 0 0 2.3110 -3.6750 1.8409 C 0 0 1.1719 -1.5585 0.3044 N 0 0 2.4619 -2.3332 2.2243 C 0 0 1.8788 -1.3578 1.4267 C 0 0 3.1066 -1.7627 3.2946 N 0 0 2.9179 -0.4687 3.1554 C 0 0 2.1817 -0.1708 2.0372 N 0 0 2.8552 -4.7126 2.5742 N 0 0 -4.5052 -0.3605 -0.3164 P 0 0 -4.4163 0.3397 -1.7673 O 0 0 -3.2143 1.1633 -2.4631 P 0 0 -2.0553 0.0672 -2.6843 O 0 0 -0.5630 0.1375 -3.2872 P 0 0 0.8241 2.1039 -0.2421 C 0 0 2 0 0 0 1.9276 1.3048 0.2175 O 0 0 -0.3341 1.7536 0.6880 C 0 0 2 0 0 0 1.8014 1.1742 1.6434 C 0 0 1 0 0 0 0.3647 1.5479 2.0215 C 0 0 1 0 0 0 0.6182 1.8949 -1.7366 C 0 0 0.3857 0.5278 -2.0396 O 0 0 -0.2086 -1.4222 -3.5322 O 0 0 -0.4138 0.9943 -4.5110 O 0 0 -3.7658 1.4374 -3.9579 O 0 0 -2.8023 2.3983 -1.7178 O 0 0 -3.4421 -1.5758 -0.3713 O 0 0 -4.2983 0.5803 0.8358 O 0 0 -5.9374 -1.1073 -0.3052 O 0 0 0.3717 2.7650 2.7639 O 0 0 -0.9672 0.5440 0.3002 O 0 0 0.5222 -3.1262 -0.8700 H 0 0 3.2847 0.2946 3.8281 H 0 0 2.7220 -5.6659 2.2659 H 0 0 3.3825 -4.5278 3.4167 H 0 0 1.1081 3.1520 -0.0795 H 0 0 -1.0861 2.5489 0.7007 H 0 0 2.5304 1.8580 2.0954 H 0 0 -0.1199 0.7920 2.6479 H 0 0 1.5234 2.1886 -2.2783 H 0 0 -0.2100 2.5118 -2.0961 H 0 0 -0.3051 -2.0509 -2.7862 H 0 0 -4.0677 0.6758 -4.4970 H 0 0 -3.5175 -2.2403 -1.0886 H 0 0 -6.1448 -1.7470 -1.0191 H 0 0 0.7902 3.4539 2.2204 H 0 0 -1.6730 0.3633 0.9442 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 195 > 5.09899 > -10.0273 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9585 -2.6798 4.7228 N 0 0 4.0981 -1.3355 4.6420 C 0 0 3.1915 -3.3166 3.7910 C 0 0 3.5717 -0.4872 3.7381 N 0 0 2.5945 -2.5199 2.8013 C 0 0 2.8280 -1.1531 2.8410 C 0 0 1.7767 -2.8382 1.7436 N 0 0 1.5147 -1.6904 1.1545 C 0 0 2.1355 -0.6405 1.7762 N 0 0 3.0180 -4.6873 3.8346 N 0 0 -5.3149 -0.8037 -4.0838 P 0 0 -3.9123 -1.2101 -3.3986 O 0 0 -2.3935 -0.8037 -3.7650 P 0 0 -2.3229 0.7707 -3.4154 O 0 0 -2.5722 1.5961 -2.0518 P 0 0 0.9544 1.8540 -0.3446 C 0 0 2 0 0 0 1.9672 0.8814 -0.0187 O 0 0 0.6053 2.5559 0.9668 C 0 0 2 0 0 0 2.0589 0.7626 1.4123 C 0 0 1 0 0 0 0.8429 1.4676 1.9916 C 0 0 1 0 0 0 -0.1994 1.1339 -1.0398 C 0 0 -1.1099 2.0841 -1.5687 O 0 0 -3.2467 2.9686 -2.5806 O 0 0 -3.3854 0.8796 -1.0126 O 0 0 -1.5278 -1.4981 -2.5902 O 0 0 -1.9590 -1.1531 -5.1579 O 0 0 -5.4879 0.7743 -3.7860 O 0 0 -5.4467 -1.1830 -5.5300 O 0 0 -6.4179 -1.4857 -3.1181 O 0 0 1.1020 2.0031 3.2778 O 0 0 -0.7183 3.0470 1.0163 O 0 0 4.7175 -0.8830 5.4089 H 0 0 0.8860 -1.5660 0.2836 H 0 0 3.4653 -5.2248 4.5647 H 0 0 2.4495 -5.1575 3.1434 H 0 0 1.3859 2.5812 -1.0424 H 0 0 1.2864 3.3992 1.1359 H 0 0 2.9991 1.2348 1.7213 H 0 0 -0.0299 0.8095 2.0747 H 0 0 -0.7160 0.4587 -0.3491 H 0 0 0.1867 0.5236 -1.8631 H 0 0 -2.7763 3.4948 -3.2617 H 0 0 -1.3373 -2.4586 -2.6463 H 0 0 -4.9954 1.4181 -4.3382 H 0 0 -6.4024 -1.2760 -2.1601 H 0 0 1.8785 2.5850 3.2162 H 0 0 -0.8735 3.3792 1.9170 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 196 > 5.10151 > -10.02478 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3805 -2.3524 5.8005 N 0 0 2.0616 -2.5407 5.5578 C 0 0 4.0812 -1.5053 4.9921 C 0 0 1.2959 -1.9930 4.5944 N 0 0 3.3736 -0.8809 3.9537 C 0 0 2.0227 -1.1672 3.8258 C 0 0 3.7725 0.0044 2.9817 N 0 0 2.6891 0.2495 2.2755 C 0 0 1.6010 -0.4336 2.7482 N 0 0 5.4295 -1.2826 5.1980 N 0 0 -4.2430 -1.1213 -4.2520 P 0 0 -3.4928 -0.1918 -5.3323 O 0 0 -2.9175 1.3129 -5.2951 P 0 0 -1.7704 1.3080 -4.1617 O 0 0 -1.7692 1.8651 -2.6467 P 0 0 -0.4585 0.5671 0.2212 C 0 0 2 0 0 0 0.0192 0.8329 1.5494 O 0 0 0.0272 -0.8352 -0.1327 C 0 0 2 0 0 0 0.2470 -0.4209 2.2174 C 0 0 1 0 0 0 -0.0152 -1.5406 1.2084 C 0 0 1 0 0 0 -0.0082 1.6839 -0.7092 C 0 0 -0.3472 1.3816 -2.0528 O 0 0 -1.5884 3.4607 -2.8393 O 0 0 -2.9718 1.4696 -1.8401 O 0 0 -2.0738 1.4113 -6.6716 O 0 0 -3.9579 2.3832 -5.1356 O 0 0 -5.2679 -0.1381 -3.4827 O 0 0 -4.8835 -2.3521 -4.8257 O 0 0 -3.1125 -1.4357 -3.1402 O 0 0 -1.3111 -2.0909 1.4321 O 0 0 1.3674 -0.7942 -0.6062 O 0 0 1.5557 -3.2250 6.2302 H 0 0 2.6424 0.9072 1.4184 H 0 0 5.9031 -1.7523 5.9574 H 0 0 5.9470 -0.6546 4.5980 H 0 0 -1.5538 0.5580 0.2753 H 0 0 -0.6023 -1.2966 -0.9003 H 0 0 -0.4352 -0.4630 3.0743 H 0 0 0.7040 -2.3622 1.2870 H 0 0 1.0762 1.8282 -0.6522 H 0 0 -0.4552 2.6382 -0.4071 H 0 0 -0.8378 3.7906 -3.3776 H 0 0 -1.3751 0.7455 -6.8466 H 0 0 -6.1243 0.0810 -3.9075 H 0 0 -2.6620 -0.6905 -2.6909 H 0 0 -1.9607 -1.3680 1.4189 H 0 0 1.6476 -1.7113 -0.7676 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 197 > 5.12665 > -9.99964 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7366 -2.3284 3.0716 N 0 0 -0.8878 -1.1058 2.5119 C 0 0 0.5053 -2.8922 3.0842 C 0 0 0.0433 -0.3232 1.9343 N 0 0 1.5508 -2.1517 2.5103 C 0 0 1.2487 -0.9099 1.9688 C 0 0 2.8895 -2.4275 2.3714 N 0 0 3.3920 -1.3773 1.7593 C 0 0 2.4378 -0.4304 1.4894 N 0 0 0.7099 -4.1404 3.6419 N 0 0 -2.9818 -2.3087 -3.8600 P 0 0 -2.7630 -0.7227 -4.0630 O 0 0 -3.4984 0.5456 -3.3897 P 0 0 -2.4020 1.1936 -2.4003 O 0 0 -1.6309 0.6058 -1.1109 P 0 0 1.4031 2.4028 -0.2867 C 0 0 2 0 0 0 1.7318 1.0052 -0.2291 O 0 0 1.4855 2.8936 1.1564 C 0 0 2 0 0 0 2.6962 0.8311 0.8199 C 0 0 1 0 0 0 2.6208 2.0605 1.7309 C 0 0 1 0 0 0 0.0849 2.5917 -1.0272 C 0 0 -0.9800 1.8981 -0.3899 O 0 0 -2.8351 0.1940 -0.1131 O 0 0 -0.6668 -0.5057 -1.4091 O 0 0 -3.5749 1.6162 -4.5994 O 0 0 -4.8223 0.2419 -2.7507 O 0 0 -2.6642 -2.5533 -2.2943 O 0 0 -4.3066 -2.8428 -4.3187 O 0 0 -1.7002 -2.9624 -4.5978 O 0 0 3.8467 2.7839 1.6479 O 0 0 0.2901 2.6212 1.8714 O 0 0 -1.8948 -0.7039 2.5325 H 0 0 4.4307 -1.2483 1.4874 H 0 0 -0.0711 -4.6421 4.0423 H 0 0 1.6299 -4.5596 3.6458 H 0 0 2.1972 2.8869 -0.8711 H 0 0 1.6661 3.9730 1.1940 H 0 0 3.6804 0.7456 0.3425 H 0 0 2.4722 1.8006 2.7838 H 0 0 0.1837 2.2317 -2.0571 H 0 0 -0.1802 3.6527 -1.0653 H 0 0 -3.5064 0.8698 0.1211 H 0 0 -2.7476 1.8666 -5.0630 H 0 0 -3.3441 -2.3138 -1.6292 H 0 0 -1.7052 -3.0406 -5.5754 H 0 0 3.9868 3.0428 0.7212 H 0 0 0.4228 2.9181 2.7879 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 198 > 5.12734 > -9.99895 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2516 -3.4189 1.8120 N 0 0 -0.6134 -2.1228 1.9478 C 0 0 1.0222 -3.7022 1.4184 C 0 0 0.1236 -1.0161 1.7367 N 0 0 1.8789 -2.6143 1.1877 C 0 0 1.3718 -1.3328 1.3612 C 0 0 3.1949 -2.5671 0.8010 N 0 0 3.4852 -1.2865 0.7418 C 0 0 2.4144 -0.4928 1.0746 N 0 0 1.4392 -5.0104 1.2592 N 0 0 -4.5164 -0.9331 -0.5651 P 0 0 -3.6122 -1.3720 -1.8273 O 0 0 -2.2564 -0.7431 -2.4369 P 0 0 -2.5367 0.8438 -2.5060 O 0 0 -1.5543 2.1138 -2.6628 P 0 0 1.2901 2.6626 0.0194 C 0 0 2 0 0 0 1.9281 1.3949 -0.2069 O 0 0 0.6501 2.5264 1.3977 C 0 0 2 0 0 0 2.4530 0.9558 1.0585 C 0 0 1 0 0 0 1.6816 1.7020 2.1573 C 0 0 1 0 0 0 0.3873 3.0064 -1.1574 C 0 0 -0.6048 2.0104 -1.3566 O 0 0 -0.5775 1.6896 -3.8801 O 0 0 -2.2509 3.4311 -2.8405 O 0 0 -1.1924 -0.8937 -1.2298 O 0 0 -1.8112 -1.3568 -3.7321 O 0 0 -5.7092 -2.0209 -0.5134 O 0 0 -3.7698 -0.7691 0.7263 O 0 0 -5.2614 0.4098 -1.0712 O 0 0 2.5759 2.5695 2.8544 O 0 0 -0.5752 1.8132 1.3267 O 0 0 -1.6354 -1.9548 2.2689 H 0 0 4.4456 -0.8750 0.4616 H 0 0 0.7908 -5.7664 1.4318 H 0 0 2.3832 -5.2181 0.9632 H 0 0 2.0886 3.4154 0.0661 H 0 0 0.4535 3.5075 1.8417 H 0 0 3.5128 1.2404 1.0839 H 0 0 1.2425 1.0415 2.9090 H 0 0 0.9885 3.0719 -2.0707 H 0 0 -0.1052 3.9694 -0.9899 H 0 0 -0.9122 1.7530 -4.7998 H 0 0 -1.4053 -0.4959 -0.3590 H 0 0 -5.5343 -2.8981 -0.1109 H 0 0 -5.7817 0.3786 -1.9020 H 0 0 2.9551 3.1970 2.2160 H 0 0 -0.9023 1.7020 2.2357 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 199 > 5.14222 > -9.98407 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3692 -3.2800 2.5317 N 0 0 -0.0085 -2.2868 1.6943 C 0 0 1.6558 -3.2999 2.9840 C 0 0 0.7269 -1.2664 1.2162 N 0 0 2.5066 -2.2736 2.5433 C 0 0 1.9837 -1.3177 1.6831 C 0 0 3.8290 -2.0143 2.8093 N 0 0 4.1070 -0.9253 2.1266 C 0 0 3.0218 -0.4625 1.4253 N 0 0 2.0900 -4.2949 3.8393 N 0 0 -4.6003 -1.7101 -4.2021 P 0 0 -4.0073 -0.3898 -3.4916 O 0 0 -3.3954 -0.1368 -2.0207 P 0 0 -3.1077 1.4503 -1.9736 O 0 0 -2.5153 2.4075 -0.8172 P 0 0 1.2657 1.7533 -0.5238 C 0 0 2 0 0 0 2.0854 0.5750 -0.4750 O 0 0 1.3185 2.3666 0.8732 C 0 0 2 0 0 0 3.0455 0.7237 0.5830 C 0 0 1 0 0 0 2.7198 2.0163 1.3336 C 0 0 1 0 0 0 -0.1184 1.3753 -1.0253 C 0 0 -0.9323 2.5314 -1.1186 O 0 0 -3.0724 3.8682 -1.2341 O 0 0 -2.8684 1.9980 0.5836 O 0 0 -4.6699 -0.3154 -1.0419 O 0 0 -2.2252 -1.0114 -1.6784 O 0 0 -5.8015 -2.2065 -3.2427 O 0 0 -4.9951 -1.5232 -5.6382 O 0 0 -3.4544 -2.8284 -3.9771 O 0 0 3.6317 3.0380 0.9363 O 0 0 0.3701 1.7474 1.7326 O 0 0 -1.0414 -2.3186 1.3650 H 0 0 5.0672 -0.4280 2.1010 H 0 0 1.4469 -5.0164 4.1352 H 0 0 3.0444 -4.3076 4.1726 H 0 0 1.7361 2.4446 -1.2347 H 0 0 1.1127 3.4414 0.8458 H 0 0 4.0381 0.7588 0.1179 H 0 0 2.8043 1.9108 2.4199 H 0 0 -0.5804 0.6317 -0.3685 H 0 0 -0.0470 0.9176 -2.0179 H 0 0 -2.8816 4.2064 -2.1347 H 0 0 -5.4763 0.2160 -1.2130 H 0 0 -6.6772 -1.7705 -3.3148 H 0 0 -3.1504 -3.0186 -3.0642 H 0 0 3.5939 3.1252 -0.0312 H 0 0 0.4733 2.1432 2.6147 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 200 > 5.15357 > -9.97272 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4788 0.1945 5.9488 N 0 0 5.0172 0.1590 4.7068 C 0 0 3.1568 -0.1086 6.0986 C 0 0 4.4206 -0.1456 3.5383 N 0 0 2.4413 -0.4408 4.9378 C 0 0 3.1253 -0.4389 3.7312 C 0 0 1.1248 -0.7839 4.7450 N 0 0 1.0087 -0.9832 3.4490 C 0 0 2.1947 -0.7951 2.7915 N 0 0 2.5608 -0.0839 7.3455 N 0 0 -5.0132 0.6775 -6.4118 P 0 0 -4.1487 0.1643 -5.1501 O 0 0 -4.4533 0.2179 -3.5661 P 0 0 -3.1150 -0.3620 -2.8759 O 0 0 -2.7018 -0.5185 -1.3233 P 0 0 0.9835 -1.4797 -0.3886 C 0 0 2 0 0 0 1.5985 -1.9549 0.8254 O 0 0 1.7290 -0.1999 -0.7618 C 0 0 2 0 0 0 2.4351 -0.9154 1.3650 C 0 0 1 0 0 0 2.1156 0.3552 0.5925 C 0 0 1 0 0 0 -0.5150 -1.3208 -0.1402 C 0 0 -1.1853 -1.0760 -1.3675 O 0 0 -2.5357 1.0107 -0.8225 O 0 0 -3.6561 -1.3413 -0.5068 O 0 0 -4.4061 1.7974 -3.2251 O 0 0 -5.7201 -0.4714 -3.1501 O 0 0 -6.3162 -0.2769 -6.4400 O 0 0 -5.3170 2.1473 -6.4171 O 0 0 -4.1570 0.1746 -7.6877 O 0 0 3.2345 1.2203 0.5063 O 0 0 0.9523 0.7157 -1.5061 O 0 0 6.0709 0.4098 4.6471 H 0 0 0.0957 -1.2619 2.9414 H 0 0 3.1105 0.1608 8.1578 H 0 0 1.5807 -0.3076 7.4530 H 0 0 1.1336 -2.2323 -1.1713 H 0 0 2.6240 -0.4418 -1.3483 H 0 0 3.4767 -1.2314 1.2327 H 0 0 1.2895 0.9245 1.0343 H 0 0 -0.7135 -0.5078 0.5669 H 0 0 -0.9221 -2.2367 0.3024 H 0 0 -1.9345 1.6070 -1.3174 H 0 0 -3.6073 2.3110 -3.4705 H 0 0 -7.0516 -0.0933 -5.8174 H 0 0 -3.9305 -0.7770 -7.7605 H 0 0 3.9761 0.7233 0.1212 H 0 0 1.4751 1.5297 -1.6045 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 201 > 5.16693 > -9.95936 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3170 -0.6996 5.6015 N 0 0 0.6971 0.0136 4.6325 C 0 0 2.1629 -1.7049 5.2345 C 0 0 0.7912 -0.1233 3.2966 N 0 0 2.3319 -1.9292 3.8590 C 0 0 1.6314 -1.1189 2.9757 C 0 0 3.0963 -2.8435 3.1753 N 0 0 2.8691 -2.5950 1.9040 C 0 0 1.9859 -1.5602 1.7294 N 0 0 2.8190 -2.4620 6.1870 N 0 0 -4.4862 -1.9084 -4.1270 P 0 0 -3.8907 -0.7218 -3.2093 O 0 0 -3.3020 0.7301 -3.5956 P 0 0 -2.7296 1.3117 -2.2056 O 0 0 -1.9531 2.6802 -1.8492 P 0 0 0.0064 0.5378 -0.2209 C 0 0 2 0 0 0 0.1701 -0.6904 0.5067 O 0 0 1.3267 1.2836 -0.0603 C 0 0 2 0 0 0 1.5561 -1.0630 0.4339 C 0 0 1 0 0 0 2.3440 0.1568 -0.0531 C 0 0 1 0 0 0 -1.2347 1.2577 0.2823 C 0 0 -1.4215 2.5241 -0.3302 O 0 0 -0.6148 2.6104 -2.7544 O 0 0 -2.7625 3.9236 -2.0855 O 0 0 -1.9678 0.3860 -4.4413 O 0 0 -4.2729 1.6315 -4.3007 O 0 0 -4.8130 -3.0785 -3.0615 O 0 0 -5.6291 -1.5147 -5.0150 O 0 0 -3.1858 -2.4711 -4.9058 O 0 0 2.8156 -0.0820 -1.3773 O 0 0 1.3645 1.9656 1.1867 O 0 0 0.0364 0.8002 4.9804 H 0 0 3.3118 -3.1255 1.0718 H 0 0 2.6704 -2.2698 7.1683 H 0 0 3.4451 -3.2070 5.9129 H 0 0 -0.1304 0.2602 -1.2723 H 0 0 1.4793 2.0154 -0.8591 H 0 0 1.6287 -1.9016 -0.2695 H 0 0 3.2197 0.3723 0.5676 H 0 0 -1.1726 1.4163 1.3649 H 0 0 -2.1256 0.6364 0.1375 H 0 0 -0.0414 1.8173 -2.7219 H 0 0 -1.2926 -0.2016 -4.0402 H 0 0 -5.6264 -3.0103 -2.5177 H 0 0 -3.3082 -3.1538 -5.5993 H 0 0 2.0506 -0.2746 -1.9455 H 0 0 2.2376 2.3870 1.2626 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 202 > 5.16831 > -9.95798 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0487 -4.3463 3.7647 N 0 0 3.0052 -4.2884 2.4127 C 0 0 2.4022 -3.3834 4.4832 C 0 0 2.3900 -3.3828 1.6278 N 0 0 1.7292 -2.3881 3.7579 C 0 0 1.7666 -2.4569 2.3733 C 0 0 1.0007 -1.2977 4.1674 N 0 0 0.6039 -0.7139 3.0564 C 0 0 1.0375 -1.3798 1.9414 N 0 0 2.4173 -3.4007 5.8649 N 0 0 -3.6577 -0.6666 -2.6838 P 0 0 -4.0020 0.6940 -3.4766 O 0 0 -3.1598 2.0392 -3.7622 P 0 0 -2.4622 2.4003 -2.3535 O 0 0 -1.3762 3.5265 -1.9560 P 0 0 -0.1950 0.9221 -0.2726 C 0 0 2 0 0 0 -0.4345 -0.2922 0.4595 O 0 0 1.2875 1.2320 -0.0906 C 0 0 2 0 0 0 0.7999 -1.0260 0.5508 C 0 0 1 0 0 0 1.9044 -0.1525 -0.0470 C 0 0 1 0 0 0 -1.1648 1.9916 0.2059 C 0 0 -0.9524 3.2456 -0.4215 O 0 0 -0.0678 3.1125 -2.8118 O 0 0 -1.8301 4.9352 -2.2127 O 0 0 -1.9300 1.5337 -4.6817 O 0 0 -3.9605 3.1562 -4.3662 O 0 0 -2.3966 -1.3128 -3.4589 O 0 0 -3.4577 -0.5067 -1.2049 O 0 0 -4.8765 -1.6555 -3.0735 O 0 0 2.2029 -0.5977 -1.3679 O 0 0 1.5105 1.8902 1.1506 O 0 0 3.5375 -5.0781 1.8938 H 0 0 0.0068 0.1863 3.0071 H 0 0 2.9088 -4.1393 6.3493 H 0 0 1.9372 -2.6874 6.3965 H 0 0 -0.3926 0.6928 -1.3261 H 0 0 1.6731 1.8654 -0.8946 H 0 0 0.6641 -1.9633 -0.0013 H 0 0 2.8357 -0.1916 0.5268 H 0 0 -1.0696 2.1383 1.2878 H 0 0 -2.2014 1.6723 0.0543 H 0 0 0.2823 2.1993 -2.7559 H 0 0 -1.3539 0.8118 -4.3532 H 0 0 -1.4919 -1.0158 -3.2246 H 0 0 -5.0629 -1.8261 -4.0212 H 0 0 1.3759 -0.6309 -1.8775 H 0 0 2.4701 2.0154 1.2465 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 203 > 5.21844 > -9.90785 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1654 -2.1096 5.1556 N 0 0 2.7469 -0.8223 5.1890 C 0 0 3.1703 -2.7658 3.9593 C 0 0 2.3150 -0.0500 4.1732 N 0 0 2.7315 -2.0495 2.8354 C 0 0 2.3340 -0.7333 3.0183 C 0 0 2.6082 -2.4116 1.5160 N 0 0 2.1434 -1.3404 0.9089 C 0 0 1.9650 -0.2940 1.7738 N 0 0 3.5912 -4.0795 3.8718 N 0 0 -4.6596 1.5486 -3.1770 P 0 0 -4.0855 0.3323 -4.0713 O 0 0 -2.5906 -0.2698 -4.1748 P 0 0 -2.3121 -0.9074 -2.7201 O 0 0 -0.9593 -1.4228 -2.0104 P 0 0 0.5153 1.9147 -0.5008 C 0 0 2 0 0 0 1.6979 1.3202 0.0718 O 0 0 -0.4210 2.2134 0.6649 C 0 0 2 0 0 0 1.4625 1.0337 1.4615 C 0 0 1 0 0 0 -0.0337 1.1766 1.6971 C 0 0 1 0 0 0 -0.0232 0.9906 -1.5932 C 0 0 -0.5079 -0.2202 -1.0316 O 0 0 -1.4958 -2.5438 -0.9746 O 0 0 0.1008 -1.9170 -2.9514 O 0 0 -2.7719 -1.5652 -5.1247 O 0 0 -1.5577 0.7088 -4.6520 O 0 0 -4.5448 1.0243 -1.6532 O 0 0 -3.9945 2.8700 -3.4308 O 0 0 -6.2484 1.5228 -3.4700 O 0 0 -0.3214 1.6223 3.0125 O 0 0 -1.7881 2.1325 0.3121 O 0 0 2.7620 -0.3512 6.1658 H 0 0 1.9232 -1.2738 -0.1475 H 0 0 3.9032 -4.5623 4.7032 H 0 0 3.5971 -4.5594 2.9818 H 0 0 0.8229 2.8525 -0.9775 H 0 0 -0.2322 3.2248 1.0455 H 0 0 2.0498 1.7479 2.0511 H 0 0 -0.5789 0.2388 1.5443 H 0 0 0.7739 0.7468 -2.3032 H 0 0 -0.8412 1.4798 -2.1298 H 0 0 -2.1925 -2.2978 -0.3296 H 0 0 -3.4363 -2.2432 -4.8777 H 0 0 -4.7190 1.6518 -0.9199 H 0 0 -6.7432 0.6890 -3.3224 H 0 0 0.1595 2.4537 3.1645 H 0 0 -2.3072 2.2399 1.1274 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 204 > 5.27237 > -9.85392 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.0761 -3.9986 3.8818 N 0 0 2.1360 -3.9337 2.5305 C 0 0 1.7334 -2.8758 4.5776 C 0 0 1.8978 -2.8798 1.7265 N 0 0 1.4617 -1.7185 3.8304 C 0 0 1.5636 -1.7995 2.4493 C 0 0 1.1000 -0.4487 4.2131 N 0 0 0.9812 0.2274 3.0898 C 0 0 1.2462 -0.5475 1.9925 N 0 0 1.6603 -2.8939 5.9580 N 0 0 -4.4717 -1.4560 -4.0980 P 0 0 -3.5569 -0.4172 -3.2723 O 0 0 -1.9941 -0.0324 -3.3686 P 0 0 -1.7512 0.9804 -2.1399 O 0 0 -2.2175 2.5024 -1.8834 P 0 0 0.6118 1.8623 -0.4216 C 0 0 2 0 0 0 0.1372 0.7943 0.4152 O 0 0 2.0936 1.9954 -0.0894 C 0 0 2 0 0 0 1.2183 -0.1359 0.6001 C 0 0 1 0 0 0 2.5068 0.5519 0.1378 C 0 0 1 0 0 0 -0.2297 3.1087 -0.1875 C 0 0 -1.6157 2.8969 -0.4379 O 0 0 -1.3634 3.3590 -2.9560 O 0 0 -3.7031 2.6971 -1.9943 O 0 0 -1.2380 -1.3779 -2.8865 O 0 0 -1.5496 0.4851 -4.7054 O 0 0 -3.6951 -2.8692 -4.0064 O 0 0 -5.9074 -1.5106 -3.6631 O 0 0 -4.2674 -1.0161 -5.6403 O 0 0 2.9443 -0.0315 -1.0870 O 0 0 2.2714 2.7333 1.1129 O 0 0 2.4131 -4.8548 2.0294 H 0 0 0.7053 1.2706 3.0163 H 0 0 1.8653 -3.7481 6.4588 H 0 0 1.4046 -2.0619 6.4722 H 0 0 0.5079 1.5232 -1.4572 H 0 0 2.6412 2.4971 -0.8931 H 0 0 0.9875 -1.0241 0.0000 H 0 0 3.3261 0.4468 0.8563 H 0 0 0.1216 3.9432 -0.8018 H 0 0 -0.1669 3.4190 0.8603 H 0 0 -0.3910 3.2417 -2.9997 H 0 0 -1.4694 -1.7652 -2.0155 H 0 0 -3.7823 -3.4065 -3.1905 H 0 0 -3.3575 -0.9707 -6.0035 H 0 0 2.2207 0.0282 -1.7332 H 0 0 3.2241 2.7489 1.3071 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 205 > 5.30527 > -9.82102 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3982 -3.8686 3.6803 N 0 0 2.1237 -2.6555 4.2161 C 0 0 2.3735 -4.0058 2.3229 C 0 0 1.8162 -1.5058 3.5851 N 0 0 2.0629 -2.8630 1.5702 C 0 0 1.8058 -1.6846 2.2551 C 0 0 1.9526 -2.6675 0.2148 N 0 0 1.6313 -1.3987 0.0772 C 0 0 1.5366 -0.7577 1.2834 N 0 0 2.6429 -5.2239 1.7278 N 0 0 -3.1002 -1.0931 -0.6825 P 0 0 -2.8064 0.1015 -1.7272 O 0 0 -2.5149 0.0548 -3.3146 P 0 0 -2.2711 1.5935 -3.7106 O 0 0 -1.0938 2.6832 -3.5942 P 0 0 0.6042 2.2873 -0.0470 C 0 0 2 0 0 0 1.6661 1.4363 0.4276 O 0 0 -0.4743 2.2476 1.0314 C 0 0 2 0 0 0 1.1745 0.6303 1.5131 C 0 0 1 0 0 0 -0.3291 0.8456 1.5817 C 0 0 1 0 0 0 0.1776 1.7992 -1.4320 C 0 0 -0.6652 2.7624 -2.0393 O 0 0 0.1489 1.9954 -4.3681 O 0 0 -1.4845 4.0169 -4.1684 O 0 0 -1.0515 -0.6213 -3.4266 O 0 0 -3.5791 -0.6254 -4.1257 O 0 0 -4.4761 -1.7662 -1.1964 O 0 0 -1.9688 -2.0609 -0.4917 O 0 0 -3.5502 -0.3210 0.6647 O 0 0 -0.8214 0.7452 2.9063 O 0 0 -1.7756 2.4915 0.5391 O 0 0 2.1562 -2.6048 5.2990 H 0 0 1.4550 -0.9018 -0.8665 H 0 0 2.8612 -6.0248 2.3045 H 0 0 2.6215 -5.3220 0.7218 H 0 0 0.9940 3.3078 -0.1384 H 0 0 -0.2591 2.9905 1.8093 H 0 0 1.6868 0.9579 2.4253 H 0 0 -0.8807 0.1260 0.9699 H 0 0 -0.3357 0.8382 -1.3680 H 0 0 1.0719 1.6526 -2.0465 H 0 0 0.4224 1.0857 -4.1242 H 0 0 -0.9716 -1.5950 -3.3399 H 0 0 -4.4449 -2.3910 -1.9518 H 0 0 -4.2913 0.3197 0.6181 H 0 0 -0.3371 1.3804 3.4607 H 0 0 -2.3985 2.3360 1.2694 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 206 > 5.37716 > -9.74913 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5845 -3.9143 3.7119 N 0 0 1.0228 -3.3254 2.6298 C 0 0 2.6046 -3.2722 4.3510 C 0 0 1.3313 -2.1457 2.0580 N 0 0 3.0029 -2.0302 3.8323 C 0 0 2.3376 -1.5478 2.7136 C 0 0 3.9746 -1.1465 4.2358 N 0 0 3.9028 -0.1476 3.3830 C 0 0 2.9299 -0.3451 2.4375 N 0 0 3.2100 -3.8323 5.4606 N 0 0 -4.5461 2.6967 -4.0466 P 0 0 -4.4765 1.2049 -4.6567 O 0 0 -4.1430 -0.2200 -3.9759 P 0 0 -2.7234 -0.0038 -3.2417 O 0 0 -1.8914 -0.9360 -2.2211 P 0 0 1.4182 0.4817 -0.6366 C 0 0 2 0 0 0 2.4712 -0.1327 0.1351 O 0 0 0.9692 1.7177 0.1462 C 0 0 2 0 0 0 2.6162 0.5857 1.3710 C 0 0 1 0 0 0 1.3203 1.3514 1.5735 C 0 0 1 0 0 0 0.3372 -0.5613 -0.9040 C 0 0 -0.5853 -0.0566 -1.8582 O 0 0 -2.7768 -0.8920 -0.8682 O 0 0 -1.6035 -2.3174 -2.7338 O 0 0 -5.1981 -0.3158 -2.7545 O 0 0 -4.1844 -1.3845 -4.9219 O 0 0 -4.8369 3.6490 -5.3186 O 0 0 -5.5078 2.8719 -2.9075 O 0 0 -3.0102 3.0368 -3.6730 O 0 0 1.5009 2.4999 2.3823 O 0 0 -0.4046 2.0176 0.0038 O 0 0 0.2162 -3.8794 2.1615 H 0 0 4.5243 0.7376 3.4011 H 0 0 2.8937 -4.7291 5.8029 H 0 0 3.9663 -3.3549 5.9324 H 0 0 1.8438 0.8006 -1.5957 H 0 0 1.5403 2.5961 -0.1795 H 0 0 3.4742 1.2614 1.2633 H 0 0 0.5298 0.7420 2.0261 H 0 0 -0.1903 -0.8268 0.0183 H 0 0 0.7874 -1.4795 -1.2970 H 0 0 -3.0095 -0.0196 -0.4850 H 0 0 -5.2289 0.4108 -2.0963 H 0 0 -5.7543 3.7197 -5.6582 H 0 0 -2.3241 2.9552 -4.3691 H 0 0 2.1996 3.0465 1.9845 H 0 0 -0.6046 2.7603 0.5988 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 207 > 5.46229 > -9.664 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1716 -2.4763 2.5619 N 0 0 -1.2321 -1.1712 2.2097 C 0 0 0.0067 -3.1438 2.3992 C 0 0 -0.2630 -0.3930 1.6922 N 0 0 1.0863 -2.4176 1.8726 C 0 0 0.8786 -1.0833 1.5515 C 0 0 2.3817 -2.7848 1.5992 N 0 0 2.9518 -1.6977 1.1261 C 0 0 2.0827 -0.6384 1.0761 N 0 0 0.1186 -4.4774 2.7456 N 0 0 -3.2160 -2.2301 -2.0071 P 0 0 -2.8090 -1.5108 -3.3876 O 0 0 -2.0269 -0.1584 -3.7764 P 0 0 -2.6886 1.0194 -2.8952 O 0 0 -2.3983 1.5886 -1.4141 P 0 0 1.2548 2.4397 -0.4344 C 0 0 2 0 0 0 1.5373 1.0220 -0.4893 O 0 0 2.0872 3.0037 0.7149 C 0 0 2 0 0 0 2.4196 0.6849 0.5911 C 0 0 1 0 0 0 2.2864 1.8006 1.6142 C 0 0 1 0 0 0 -0.2539 2.6221 -0.3043 C 0 0 -0.8622 2.0845 -1.4736 O 0 0 -3.2429 2.9672 -1.3756 O 0 0 -2.7178 0.6401 -0.2971 O 0 0 -0.5582 -0.3653 -3.1318 O 0 0 -2.0066 0.1240 -5.2515 O 0 0 -1.8415 -2.3330 -1.1655 O 0 0 -4.3590 -1.5865 -1.2782 O 0 0 -3.4906 -3.7586 -2.4579 O 0 0 3.4483 1.9284 2.4148 O 0 0 1.4523 4.0705 1.3914 O 0 0 -2.1914 -0.6895 2.3628 H 0 0 3.9819 -1.6196 0.8057 H 0 0 -0.6810 -4.9637 3.1276 H 0 0 0.9930 -4.9702 2.6246 H 0 0 1.5860 2.8658 -1.3885 H 0 0 3.0495 3.3699 0.3371 H 0 0 3.4383 0.6367 0.1860 H 0 0 1.4305 1.6743 2.2856 H 0 0 -0.5229 3.6805 -0.2415 H 0 0 -0.6384 2.1020 0.5777 H 0 0 -3.0897 3.6350 -2.0773 H 0 0 -0.4826 -0.5652 -2.1744 H 0 0 -1.8725 -2.6816 -0.2495 H 0 0 -2.7901 -4.2396 -2.9480 H 0 0 4.2141 2.0436 1.8270 H 0 0 2.0006 4.2965 2.1619 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 208 > 5.46705 > -9.65924 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7689 -3.6896 3.2077 N 0 0 3.4619 -2.5272 3.1622 C 0 0 1.5152 -3.7258 2.6701 C 0 0 3.0871 -1.3426 2.6412 N 0 0 1.0279 -2.5385 2.1028 C 0 0 1.8509 -1.4215 2.1247 C 0 0 -0.1690 -2.2455 1.4949 N 0 0 -0.0759 -0.9787 1.1534 C 0 0 1.1310 -0.4355 1.5044 N 0 0 0.7683 -4.8886 2.6883 N 0 0 -3.2917 -2.2011 -1.9222 P 0 0 -3.1282 -1.0716 -3.0599 O 0 0 -1.8717 -0.1918 -3.5585 P 0 0 -2.1970 1.3137 -3.0806 O 0 0 -2.5194 1.9684 -1.6421 P 0 0 1.2071 2.5189 -0.4224 C 0 0 2 0 0 0 1.5568 1.1407 -0.1707 O 0 0 0.9763 3.1730 0.9408 C 0 0 2 0 0 0 1.5710 0.9204 1.2480 C 0 0 1 0 0 0 0.6868 1.9988 1.8521 C 0 0 1 0 0 0 0.0456 2.5549 -1.4128 C 0 0 -1.1202 1.9839 -0.8326 O 0 0 -2.8061 3.5212 -1.9953 O 0 0 -3.6484 1.3067 -0.9053 O 0 0 -0.6545 -0.6511 -2.5992 O 0 0 -1.5771 -0.3190 -5.0251 O 0 0 -2.3072 -3.3981 -2.3784 O 0 0 -3.0816 -1.7269 -0.5144 O 0 0 -4.7645 -2.8071 -2.2004 O 0 0 1.0355 2.2775 3.1969 O 0 0 -0.0803 4.1129 0.9375 O 0 0 4.4520 -2.5551 3.6038 H 0 0 -0.8459 -0.4077 0.6545 H 0 0 1.1540 -5.7250 3.1043 H 0 0 -0.1590 -4.9118 2.2855 H 0 0 2.0763 2.9835 -0.9032 H 0 0 1.8849 3.6979 1.2610 H 0 0 2.6082 1.0131 1.5915 H 0 0 -0.3792 1.7470 1.8310 H 0 0 0.3019 1.9768 -2.3061 H 0 0 -0.1604 3.5872 -1.7087 H 0 0 -2.1548 4.0234 -2.5291 H 0 0 -0.7694 -0.5910 -1.6278 H 0 0 -1.3462 -3.3133 -2.2016 H 0 0 -4.9739 -3.1509 -3.0948 H 0 0 1.9830 2.4934 3.2284 H 0 0 -0.2182 4.4005 1.8561 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 209 > 5.52489 > -9.6014 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2052 -3.3407 5.1258 N 0 0 0.9953 -2.7562 4.9581 C 0 0 3.2016 -3.0519 4.2393 C 0 0 0.6038 -1.8897 4.0042 N 0 0 2.8953 -2.1569 3.2028 C 0 0 1.6121 -1.6332 3.1564 C 0 0 3.6522 -1.6701 2.1646 N 0 0 2.8462 -0.8709 1.4979 C 0 0 1.5998 -0.8106 2.0605 N 0 0 4.4527 -3.6249 4.3673 N 0 0 -4.2269 -0.7541 -2.9102 P 0 0 -4.3223 0.8002 -3.3248 O 0 0 -3.5191 2.1111 -2.8389 P 0 0 -1.9582 1.7241 -2.9677 O 0 0 -0.6448 2.6495 -3.1240 P 0 0 0.2494 1.0711 -0.4464 C 0 0 2 0 0 0 0.9162 1.0768 0.8271 O 0 0 -0.1832 -0.3706 -0.6876 C 0 0 2 0 0 0 0.4523 -0.0453 1.5986 C 0 0 1 0 0 0 -0.4954 -0.8559 0.7140 C 0 0 1 0 0 0 1.1731 1.6780 -1.4931 C 0 0 0.5966 1.6692 -2.7903 O 0 0 -0.5356 2.8479 -4.7258 O 0 0 -0.6857 3.9351 -2.3490 O 0 0 -3.7567 3.1566 -4.0494 O 0 0 -3.9195 2.6268 -1.4873 O 0 0 -3.9394 -0.7535 -1.3216 O 0 0 -5.4032 -1.5864 -3.3310 O 0 0 -2.8233 -1.2354 -3.5524 O 0 0 -1.8443 -0.5446 1.0536 O 0 0 0.8893 -1.1316 -1.2277 O 0 0 0.2417 -3.0228 5.6913 H 0 0 3.1159 -0.3193 0.6077 H 0 0 4.6332 -4.2664 5.1273 H 0 0 5.1889 -3.4092 3.7089 H 0 0 -0.6442 1.6983 -0.3384 H 0 0 -1.0316 -0.4255 -1.3732 H 0 0 -0.0461 0.3541 2.4896 H 0 0 -0.3719 -1.9370 0.8334 H 0 0 2.1219 1.1320 -1.5385 H 0 0 1.4399 2.7050 -1.2181 H 0 0 -0.5219 2.0538 -5.3014 H 0 0 -3.5121 2.8878 -4.9603 H 0 0 -4.6879 -0.6146 -0.7032 H 0 0 -2.0101 -0.7239 -3.3571 H 0 0 -1.9643 0.4181 0.9945 H 0 0 0.5803 -2.0494 -1.3154 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 210 > 5.54641 > -9.57988 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8722 -2.6216 3.8599 N 0 0 -1.2858 -2.4285 2.5855 C 0 0 0.3666 -2.1779 4.2208 C 0 0 -0.6299 -1.8383 1.5688 N 0 0 1.1325 -1.5435 3.2304 C 0 0 0.5814 -1.4170 1.9651 C 0 0 2.3879 -0.9904 3.2632 N 0 0 2.5951 -0.5344 2.0452 C 0 0 1.5322 -0.7656 1.2163 N 0 0 0.8331 -2.3519 5.5101 N 0 0 -1.6244 -2.2613 -2.8847 P 0 0 -1.7841 -0.6952 -3.2314 O 0 0 -2.8306 0.4119 -2.7006 P 0 0 -2.4320 0.6345 -1.1548 O 0 0 -2.5101 1.9126 -0.1743 P 0 0 0.6618 1.6868 -0.9585 C 0 0 2 0 0 0 0.2679 0.4885 -0.2676 O 0 0 2.1833 1.7263 -0.8685 C 0 0 2 0 0 0 1.3792 -0.4222 -0.1867 C 0 0 1 0 0 0 2.5519 0.2559 -0.9002 C 0 0 1 0 0 0 -0.0536 2.8811 -0.3368 C 0 0 -1.4156 2.9520 -0.7550 O 0 0 -3.9207 2.6010 -0.5663 O 0 0 -2.3740 1.5869 1.2854 O 0 0 -2.3398 1.7651 -3.4364 O 0 0 -4.2747 0.0742 -2.9315 O 0 0 -0.3793 -2.7570 -3.7865 O 0 0 -1.4985 -2.5802 -1.4240 O 0 0 -2.9002 -2.9465 -3.6031 O 0 0 2.6077 -0.1974 -2.2540 O 0 0 2.5945 2.3010 0.3652 O 0 0 -2.2784 -2.7996 2.3539 H 0 0 3.4980 -0.0315 1.7300 H 0 0 0.2504 -2.8145 6.1942 H 0 0 1.7511 -2.0223 5.7754 H 0 0 0.3477 1.5571 -2.0003 H 0 0 2.6130 2.3113 -1.6878 H 0 0 1.0950 -1.3498 -0.6985 H 0 0 3.5270 0.0380 -0.4591 H 0 0 0.4180 3.8135 -0.6627 H 0 0 -0.0282 2.8457 0.7573 H 0 0 -4.0874 2.8413 -1.5026 H 0 0 -1.4053 2.0470 -3.3466 H 0 0 0.5328 -2.5722 -3.4767 H 0 0 -3.0424 -2.7936 -4.5614 H 0 0 1.7285 -0.0899 -2.6540 H 0 0 3.5656 2.2621 0.3951 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 211 > 5.60344 > -9.52285 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4303 -3.8206 1.3187 N 0 0 2.4832 -2.8521 0.3761 C 0 0 2.1908 -3.4611 2.6122 C 0 0 2.3221 -1.5244 0.5257 N 0 0 2.0168 -2.0933 2.8762 C 0 0 2.0867 -1.2080 1.8087 C 0 0 1.7776 -1.4212 4.0495 N 0 0 1.6993 -0.1546 3.7059 C 0 0 1.8599 0.0284 2.3539 N 0 0 2.1229 -4.4148 3.6103 N 0 0 -4.2361 1.8710 -2.9629 P 0 0 -3.9331 0.3879 -3.5242 O 0 0 -2.5773 -0.4877 -3.4734 P 0 0 -2.3228 -0.7446 -1.9017 O 0 0 -1.0653 -1.3648 -1.1052 P 0 0 1.1782 1.8391 -0.5192 C 0 0 2 0 0 0 2.1705 1.2162 0.3197 O 0 0 0.3120 2.6754 0.4129 C 0 0 2 0 0 0 1.7756 1.3273 1.6983 C 0 0 1 0 0 0 0.3660 1.9078 1.7152 C 0 0 1 0 0 0 0.4617 0.7593 -1.3338 C 0 0 -0.2881 -0.0943 -0.4832 O 0 0 -1.7527 -2.0315 0.1989 O 0 0 -0.2172 -2.3136 -1.9015 O 0 0 -3.0418 -1.9358 -4.0213 O 0 0 -1.4200 0.1129 -4.2165 O 0 0 -5.7101 2.2311 -3.5170 O 0 0 -4.0716 2.0309 -1.4795 O 0 0 -3.2660 2.8199 -3.8420 O 0 0 0.1597 2.7633 2.8285 O 0 0 -1.0106 2.8364 -0.0599 O 0 0 2.6801 -3.1921 -0.6348 H 0 0 1.5194 0.6693 4.3830 H 0 0 2.2465 -5.3908 3.3784 H 0 0 1.9403 -4.1470 4.5681 H 0 0 1.7070 2.4926 -1.2227 H 0 0 0.7499 3.6733 0.5368 H 0 0 2.5024 1.9756 2.2027 H 0 0 -0.4100 1.1353 1.7562 H 0 0 1.1950 0.1495 -1.8719 H 0 0 -0.2157 1.2215 -2.0571 H 0 0 -2.3168 -1.4721 0.7739 H 0 0 -3.7953 -2.3888 -3.5866 H 0 0 -6.4940 1.8695 -3.0515 H 0 0 -3.3161 2.7705 -4.8203 H 0 0 0.8391 3.4585 2.8093 H 0 0 -1.5174 3.2869 0.6371 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 212 > 5.60769 > -9.5186 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5919 -3.7267 1.2570 N 0 0 1.1482 -3.0439 0.2293 C 0 0 0.5394 -3.1340 2.4844 C 0 0 1.6785 -1.8063 0.2301 N 0 0 1.0702 -1.8392 2.5933 C 0 0 1.5997 -1.2554 1.4520 C 0 0 1.1849 -0.9895 3.6655 N 0 0 1.7782 0.0849 3.1896 C 0 0 2.0207 -0.0084 1.8445 N 0 0 -0.0121 -3.7951 3.5659 N 0 0 -3.9745 -2.9282 -3.3929 P 0 0 -3.4871 -1.4204 -3.0903 O 0 0 -2.7648 -0.7821 -1.7960 P 0 0 -2.7168 0.8036 -2.0969 O 0 0 -2.1725 2.0241 -1.1904 P 0 0 1.6864 2.3985 -0.5920 C 0 0 2 0 0 0 1.9790 1.0278 -0.2600 O 0 0 2.6513 3.2193 0.2469 C 0 0 2 0 0 0 2.6810 0.9731 0.9988 C 0 0 1 0 0 0 2.7242 2.4078 1.5243 C 0 0 1 0 0 0 0.2066 2.6585 -0.3123 C 0 0 -0.5691 1.8197 -1.1635 O 0 0 -2.3777 3.3143 -2.1434 O 0 0 -2.8286 2.1354 0.1556 O 0 0 -3.8825 -0.9128 -0.6349 O 0 0 -1.4377 -1.3945 -1.4543 O 0 0 -2.6178 -3.8039 -3.4403 O 0 0 -5.0238 -3.4552 -2.4583 O 0 0 -4.4363 -2.8730 -4.9414 O 0 0 3.9166 2.6718 2.2441 O 0 0 2.2020 4.5396 0.4741 O 0 0 1.1666 -3.5642 -0.7223 H 0 0 2.0494 0.9499 3.7789 H 0 0 -0.3807 -4.7287 3.4458 H 0 0 -0.0509 -3.3549 4.4752 H 0 0 1.8782 2.5311 -1.6627 H 0 0 3.6347 3.2683 -0.2366 H 0 0 3.6871 0.5802 0.8093 H 0 0 1.8809 2.6552 2.1786 H 0 0 -0.0536 3.7026 -0.5137 H 0 0 -0.0559 2.4138 0.7219 H 0 0 -1.9866 3.3056 -3.0429 H 0 0 -4.7733 -0.5330 -0.7914 H 0 0 -2.2008 -4.0770 -2.5954 H 0 0 -3.8010 -2.5452 -5.6128 H 0 0 4.6725 2.4697 1.6670 H 0 0 2.8223 4.9561 1.0966 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 213 > 5.61744 > -9.50885 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0568 -2.7754 4.7597 N 0 0 3.8108 -1.7168 4.3805 C 0 0 1.8076 -2.9137 4.2287 C 0 0 3.5025 -0.7290 3.5180 N 0 0 1.3881 -1.9329 3.3168 C 0 0 2.2678 -0.9017 3.0202 C 0 0 0.2153 -1.7839 2.6174 N 0 0 0.3791 -0.6892 1.9068 C 0 0 1.6061 -0.1172 2.1128 N 0 0 1.0011 -3.9806 4.5785 N 0 0 -5.2683 -1.4580 -3.7071 P 0 0 -3.9996 -0.5527 -3.2977 O 0 0 -2.7414 0.0009 -4.1412 P 0 0 -1.7998 0.7230 -3.0461 O 0 0 -1.2695 0.2213 -1.6056 P 0 0 1.9451 2.0371 -0.6598 C 0 0 2 0 0 0 2.2214 0.8149 0.0584 O 0 0 1.6627 3.1097 0.3920 C 0 0 2 0 0 0 2.1230 1.0726 1.4680 C 0 0 1 0 0 0 1.2562 2.3129 1.6147 C 0 0 1 0 0 0 0.8492 1.7596 -1.6858 C 0 0 -0.3750 1.4414 -1.0366 O 0 0 -2.5936 0.2749 -0.6782 O 0 0 -0.5822 -1.1137 -1.6198 O 0 0 -1.9178 -1.3359 -4.5271 O 0 0 -3.1037 0.8642 -5.3144 O 0 0 -4.6425 -2.7796 -4.3935 O 0 0 -6.2280 -1.7372 -2.5869 O 0 0 -5.9250 -0.6654 -4.9540 O 0 0 1.5351 3.0138 2.8151 O 0 0 0.6622 4.0276 -0.0026 O 0 0 4.7958 -1.6586 4.8311 H 0 0 -0.3533 -0.2684 1.2335 H 0 0 1.3373 -4.6662 5.2407 H 0 0 0.0806 -4.0847 4.1733 H 0 0 2.8590 2.2987 -1.2064 H 0 0 2.5768 3.6821 0.5918 H 0 0 3.1361 1.2506 1.8479 H 0 0 0.1822 2.0987 1.6000 H 0 0 1.1482 0.9240 -2.3285 H 0 0 0.6796 2.6351 -2.3205 H 0 0 -3.0963 1.1149 -0.6192 H 0 0 -1.6458 -1.9489 -3.8113 H 0 0 -4.2824 -3.4882 -3.8189 H 0 0 -5.3643 -0.4558 -5.7312 H 0 0 2.4874 3.2079 2.8432 H 0 0 0.4973 4.6208 0.7501 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 214 > 5.64257 > -9.48372 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0090 -2.2075 5.0373 N 0 0 4.4690 -1.0672 4.4700 C 0 0 2.8245 -2.7248 4.6006 C 0 0 3.9108 -0.3283 3.4917 N 0 0 2.1596 -2.0277 3.5804 C 0 0 2.7512 -0.8727 3.0909 C 0 0 0.9730 -2.2733 2.9333 N 0 0 0.8439 -1.2892 2.0688 C 0 0 1.8969 -0.4161 2.1213 N 0 0 2.3135 -3.8865 5.1475 N 0 0 -5.0161 -0.7453 -4.7578 P 0 0 -3.8973 0.4077 -4.6352 O 0 0 -2.3145 0.3695 -4.3292 P 0 0 -2.1744 -0.4742 -2.9621 O 0 0 -2.5988 -0.1698 -1.4354 P 0 0 0.6671 1.7396 -0.2613 C 0 0 2 0 0 0 1.4819 0.5919 0.0346 O 0 0 0.2442 2.3033 1.0928 C 0 0 2 0 0 0 2.0891 0.7847 1.3248 C 0 0 1 0 0 0 1.4658 2.0336 1.9518 C 0 0 1 0 0 0 -0.4384 1.3465 -1.2349 C 0 0 -1.2532 0.3211 -0.6882 O 0 0 -3.5254 1.1527 -1.5296 O 0 0 -3.2723 -1.3276 -0.7550 O 0 0 -1.7230 -0.6364 -5.4478 O 0 0 -1.6563 1.7184 -4.3076 O 0 0 -4.7009 -1.5000 -6.1507 O 0 0 -5.1264 -1.6562 -3.5699 O 0 0 -6.3730 0.0721 -5.0832 O 0 0 2.3822 3.1216 1.8579 O 0 0 -0.8691 1.6015 1.6270 O 0 0 5.4143 -0.7016 4.8561 H 0 0 0.0128 -1.1656 1.3886 H 0 0 2.8246 -4.3609 5.8791 H 0 0 1.4365 -4.2688 4.8205 H 0 0 1.3226 2.4639 -0.7620 H 0 0 -0.0186 3.3631 1.0148 H 0 0 3.1676 0.8960 1.1627 H 0 0 1.2269 1.9035 3.0123 H 0 0 0.0098 0.9578 -2.1548 H 0 0 -1.0514 2.2195 -1.4752 H 0 0 -3.1848 1.9518 -1.9840 H 0 0 -2.0767 -1.5491 -5.5006 H 0 0 -4.0211 -2.2063 -6.1686 H 0 0 -6.3900 0.6729 -5.8583 H 0 0 2.6532 3.2182 0.9295 H 0 0 -1.0570 1.9743 2.5051 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 215 > 5.76851 > -9.35778 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5542 -3.8050 1.2132 N 0 0 0.7112 -2.9692 0.1605 C 0 0 0.9252 -3.3728 2.4526 C 0 0 1.1970 -1.7136 0.1481 N 0 0 1.4456 -2.0726 2.5482 C 0 0 1.5417 -1.3221 1.3854 C 0 0 1.9147 -1.3585 3.6222 N 0 0 2.2966 -0.2020 3.1241 C 0 0 2.0608 -0.1124 1.7771 N 0 0 0.7934 -4.1934 3.5569 N 0 0 -3.8318 -2.7878 -3.3505 P 0 0 -3.8081 -1.3037 -2.7190 O 0 0 -2.6238 -0.2121 -2.6191 P 0 0 -3.2435 0.9747 -1.7177 O 0 0 -2.5675 2.2791 -1.0460 P 0 0 0.8750 2.4641 -0.1538 C 0 0 2 0 0 0 1.3723 1.1142 -0.1066 O 0 0 1.9631 3.3037 0.4948 C 0 0 2 0 0 0 2.3911 1.0080 0.9090 C 0 0 1 0 0 0 2.4665 2.3789 1.5829 C 0 0 1 0 0 0 -0.4823 2.5073 0.5491 C 0 0 -1.3849 1.6499 -0.1422 O 0 0 -1.7860 2.9759 -2.2782 O 0 0 -3.5202 3.1767 -0.3121 O 0 0 -1.5452 -0.9145 -1.6412 O 0 0 -2.0679 0.2298 -3.9414 O 0 0 -5.2974 -3.3652 -2.9922 O 0 0 -3.4743 -2.8626 -4.8063 O 0 0 -2.8531 -3.6377 -2.3839 O 0 0 3.7908 2.7026 1.9727 O 0 0 1.4971 4.5270 1.0263 O 0 0 0.4025 -3.3649 -0.8011 H 0 0 2.7456 0.5979 3.6963 H 0 0 0.4190 -5.1258 3.4446 H 0 0 1.0735 -3.8736 4.4743 H 0 0 0.7460 2.7340 -1.2071 H 0 0 2.7665 3.5218 -0.2195 H 0 0 3.3340 0.7399 0.4170 H 0 0 1.8324 2.4563 2.4732 H 0 0 -0.8844 3.5248 0.5817 H 0 0 -0.4148 2.1286 1.5736 H 0 0 -2.3001 3.4950 -2.9326 H 0 0 -1.8386 -1.2285 -0.7595 H 0 0 -6.0612 -3.1000 -3.5476 H 0 0 -3.0316 -3.6467 -1.4195 H 0 0 4.3605 2.6567 1.1862 H 0 0 1.1153 5.0366 0.2912 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 216 > 5.77515 > -9.35114 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8866 -0.5257 4.7180 N 0 0 -0.9068 -0.1326 3.4227 C 0 0 0.2875 -0.9739 5.2487 C 0 0 0.1041 -0.1140 2.5333 N 0 0 1.4055 -0.9952 4.4008 C 0 0 1.2386 -0.5621 3.0924 C 0 0 2.7068 -1.3782 4.6218 N 0 0 3.3200 -1.1782 3.4755 C 0 0 2.4734 -0.6879 2.5153 N 0 0 0.3585 -1.3846 6.5663 N 0 0 -4.8232 -0.9599 -4.3779 P 0 0 -4.2567 -0.2278 -3.0592 O 0 0 -3.1431 0.9097 -2.8087 P 0 0 -1.7627 0.2672 -3.3402 O 0 0 -0.8554 -0.9555 -2.8057 P 0 0 1.7817 0.0625 -0.8698 C 0 0 2 0 0 0 1.8942 -0.8622 0.2368 O 0 0 2.7961 1.1761 -0.6101 C 0 0 2 0 0 0 2.8696 -0.3545 1.1613 C 0 0 1 0 0 0 2.9689 1.1362 0.8932 C 0 0 1 0 0 0 0.3300 0.5208 -0.9814 C 0 0 -0.5090 -0.5956 -1.2673 O 0 0 -1.9050 -2.1795 -2.6718 O 0 0 0.3321 -1.2660 -3.6708 O 0 0 -3.4704 2.0424 -3.9145 O 0 0 -3.0828 1.4247 -1.4000 O 0 0 -3.5526 -1.1191 -5.3628 O 0 0 -5.5621 -2.2391 -4.1104 O 0 0 -5.7220 0.1725 -5.1014 O 0 0 4.2202 1.6666 1.2916 O 0 0 2.3634 2.4459 -1.0567 O 0 0 -1.8656 0.2138 3.0531 H 0 0 4.3670 -1.3665 3.2836 H 0 0 -0.4698 -1.3541 7.1447 H 0 0 1.2294 -1.7185 6.9557 H 0 0 2.0602 -0.4928 -1.7712 H 0 0 3.7423 0.9479 -1.1162 H 0 0 3.8185 -0.8686 0.9598 H 0 0 2.1828 1.7147 1.3919 H 0 0 0.2065 1.2743 -1.7658 H 0 0 -0.0187 0.9495 -0.0375 H 0 0 -2.7134 -2.0555 -2.1303 H 0 0 -3.4444 1.8004 -4.8640 H 0 0 -2.9191 -1.8512 -5.2030 H 0 0 -5.3201 1.0393 -5.3212 H 0 0 4.9230 1.1509 0.8607 H 0 0 3.0162 3.1002 -0.7544 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 217 > 5.80786 > -9.31843 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4627 -0.2593 5.8460 N 0 0 0.7594 0.2527 4.8089 C 0 0 2.3795 -1.2374 5.5948 C 0 0 0.8281 -0.0709 3.5038 N 0 0 2.5317 -1.6446 4.2598 C 0 0 1.7413 -1.0319 3.2964 C 0 0 3.3553 -2.5827 3.6863 N 0 0 3.0739 -2.5435 2.4026 C 0 0 2.0976 -1.6233 2.1144 N 0 0 3.1186 -1.7957 6.6208 N 0 0 -3.0661 -0.6301 -5.8596 P 0 0 -2.9244 -0.1078 -4.3408 O 0 0 -4.0113 0.1555 -3.1785 P 0 0 -3.1623 0.7559 -1.9446 O 0 0 -2.1613 2.0169 -1.8314 P 0 0 -0.0628 0.0393 -0.0525 C 0 0 2 0 0 0 0.1898 -1.0517 0.8489 O 0 0 1.2214 0.8601 -0.0631 C 0 0 2 0 0 0 1.5912 -1.3653 0.7768 C 0 0 1 0 0 0 2.2940 -0.2062 0.0641 C 0 0 1 0 0 0 -1.3259 0.7693 0.3747 C 0 0 -1.5335 1.9750 -0.3434 O 0 0 -0.9348 1.6279 -2.8102 O 0 0 -2.7977 3.3329 -2.1801 O 0 0 -4.8522 1.4265 -3.7187 O 0 0 -4.8517 -1.0380 -2.8279 O 0 0 -4.1599 0.3419 -6.5438 O 0 0 -1.7708 -0.7289 -6.6120 O 0 0 -3.8527 -2.0359 -5.7191 O 0 0 2.7142 -0.6308 -1.2310 O 0 0 1.2693 1.7200 1.0681 O 0 0 0.0445 1.0268 5.0661 H 0 0 3.5404 -3.1511 1.6389 H 0 0 2.9772 -1.4774 7.5698 H 0 0 3.7953 -2.5229 6.4328 H 0 0 -0.2186 -0.4077 -1.0406 H 0 0 1.3055 1.4697 -0.9677 H 0 0 1.6832 -2.3039 0.2167 H 0 0 3.1861 0.1422 0.5948 H 0 0 -1.2748 1.0234 1.4399 H 0 0 -2.1987 0.1146 0.2796 H 0 0 -0.4893 0.7605 -2.7212 H 0 0 -4.3694 2.2435 -3.9671 H 0 0 -3.8773 1.2267 -6.8591 H 0 0 -4.7169 -2.0512 -5.2551 H 0 0 1.9356 -0.9517 -1.7168 H 0 0 2.1186 2.1927 1.0391 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 218 > 5.84763 > -9.27866 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8723 -3.8562 1.6686 N 0 0 2.7276 -3.1772 0.5061 C 0 0 2.9808 -3.1495 2.8308 C 0 0 2.6734 -1.8459 0.3097 N 0 0 2.9346 -1.7500 2.7348 C 0 0 2.7855 -1.1898 1.4756 C 0 0 3.0072 -0.7680 3.6908 N 0 0 2.8986 0.3651 3.0288 C 0 0 2.7679 0.1683 1.6818 N 0 0 3.1261 -3.7973 4.0432 N 0 0 -5.1696 -1.6878 -4.5913 P 0 0 -4.2271 -0.8875 -3.5564 O 0 0 -3.7412 -1.2485 -2.0609 P 0 0 -2.8745 0.0319 -1.6010 O 0 0 -2.1706 0.3927 -0.1944 P 0 0 0.7065 2.4813 0.2230 C 0 0 2 0 0 0 1.2101 1.1353 0.2657 O 0 0 1.6113 3.2874 1.1456 C 0 0 2 0 0 0 2.5998 1.1585 0.6342 C 0 0 1 0 0 0 2.9580 2.6132 0.9585 C 0 0 1 0 0 0 -0.7673 2.4685 0.6020 C 0 0 -1.5030 1.8434 -0.4466 O 0 0 -3.4206 0.7095 0.7820 O 0 0 -1.2349 -0.6649 0.3162 O 0 0 -5.0919 -1.1316 -1.1808 O 0 0 -3.0273 -2.5629 -1.9360 O 0 0 -5.3337 -0.6920 -5.8527 O 0 0 -4.6929 -3.0659 -4.9468 O 0 0 -6.6292 -1.6500 -3.8971 O 0 0 3.6322 3.1931 -0.1593 O 0 0 1.1879 3.1571 2.4961 O 0 0 2.6443 -3.7892 -0.3855 H 0 0 2.9096 1.3432 3.4878 H 0 0 3.1522 -4.8074 4.0702 H 0 0 3.2016 -3.2712 4.9033 H 0 0 0.8234 2.8164 -0.8152 H 0 0 1.6042 4.3491 0.8795 H 0 0 3.1811 0.8027 -0.2255 H 0 0 3.6266 2.7203 1.8161 H 0 0 -1.1489 3.4884 0.7084 H 0 0 -0.9388 1.9290 1.5397 H 0 0 -4.0822 1.3769 0.5017 H 0 0 -5.6078 -0.2982 -1.2136 H 0 0 -4.6089 -0.6383 -6.5113 H 0 0 -7.0148 -0.7825 -3.6508 H 0 0 3.0804 3.0718 -0.9503 H 0 0 1.8172 3.6529 3.0475 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 219 > 5.88855 > -9.23774 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4122 -1.7114 5.3191 N 0 0 -0.1324 -0.8600 4.4190 C 0 0 1.3764 -2.5797 4.8984 C 0 0 0.1450 -0.7309 3.1078 N 0 0 1.7388 -2.5259 3.5429 C 0 0 1.0969 -1.5990 2.7326 C 0 0 2.6569 -3.2485 2.8200 N 0 0 2.5787 -2.7714 1.5970 C 0 0 1.6478 -1.7690 1.4910 N 0 0 1.9642 -3.4670 5.7806 N 0 0 -2.7146 -1.4760 -3.5054 P 0 0 -3.3701 -0.1308 -4.0994 O 0 0 -3.0157 1.4379 -4.0064 P 0 0 -2.5499 1.6849 -2.4806 O 0 0 -1.9437 2.9983 -1.7606 P 0 0 -0.1365 0.6417 -0.2745 C 0 0 2 0 0 0 -0.0282 -0.7043 0.2166 O 0 0 1.1247 1.3505 0.2067 C 0 0 2 0 0 0 1.3677 -1.0442 0.2628 C 0 0 1 0 0 0 2.1696 0.2530 0.1192 C 0 0 1 0 0 0 -1.4567 1.2418 0.1800 C 0 0 -1.6144 2.5897 -0.2314 O 0 0 -0.4903 3.1723 -2.4486 O 0 0 -2.8079 4.2208 -1.8871 O 0 0 -1.6479 1.5767 -4.8570 O 0 0 -4.1174 2.3453 -4.4728 O 0 0 -2.8999 -1.3654 -1.9047 O 0 0 -3.2551 -2.7482 -4.0920 O 0 0 -1.1222 -1.2883 -3.7072 O 0 0 2.8009 0.2815 -1.1592 O 0 0 0.9794 1.7606 1.5601 O 0 0 -0.8939 -0.1928 4.8078 H 0 0 3.1676 -3.1059 0.7536 H 0 0 1.6785 -3.4714 6.7503 H 0 0 2.6791 -4.1095 5.4675 H 0 0 -0.1200 0.5782 -1.3678 H 0 0 1.3531 2.2316 -0.4002 H 0 0 1.5593 -1.7370 -0.5659 H 0 0 2.9591 0.3508 0.8714 H 0 0 -1.5353 1.2134 1.2726 H 0 0 -2.3006 0.6443 -0.1797 H 0 0 0.1368 2.4201 -2.4632 H 0 0 -0.8737 1.0255 -4.6182 H 0 0 -3.7633 -1.6106 -1.5092 H 0 0 -0.6755 -0.5266 -3.2825 H 0 0 2.1153 0.1931 -1.8427 H 0 0 1.8232 2.1563 1.8376 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 220 > 5.91274 > -9.21355 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4667 -3.5256 3.6168 N 0 0 1.3807 -3.4708 2.6196 C 0 0 -0.0356 -2.3567 4.1095 C 0 0 1.8973 -2.3870 2.0094 N 0 0 0.4395 -1.1657 3.5392 C 0 0 1.3778 -1.2608 2.5236 C 0 0 0.1458 0.1493 3.7984 N 0 0 0.8860 0.8395 2.9560 C 0 0 1.6475 0.0350 2.1541 N 0 0 -0.9711 -2.3609 5.1271 N 0 0 -2.8855 -1.0045 -5.3441 P 0 0 -3.7887 -0.4292 -4.1366 O 0 0 -3.3941 0.3277 -2.7667 P 0 0 -2.3064 -0.6360 -2.0673 O 0 0 -1.4234 -0.4898 -0.7251 P 0 0 1.8106 1.1061 -1.0242 C 0 0 2 0 0 0 1.9697 -0.0165 -0.1411 O 0 0 1.9819 2.3642 -0.1741 C 0 0 2 0 0 0 2.5666 0.4132 1.0948 C 0 0 1 0 0 0 2.9092 1.8957 0.9315 C 0 0 1 0 0 0 0.5015 0.9517 -1.7912 C 0 0 -0.6064 0.8929 -0.8999 O 0 0 -2.5170 -0.1316 0.4114 O 0 0 -0.5848 -1.6935 -0.4048 O 0 0 -2.5277 1.5970 -3.2671 O 0 0 -4.5664 0.6827 -1.8990 O 0 0 -2.2998 0.3071 -6.0832 O 0 0 -1.8438 -1.9989 -4.9211 O 0 0 -3.9753 -1.5740 -6.3928 O 0 0 4.2658 2.0183 0.5004 O 0 0 0.7514 2.8012 0.3803 O 0 0 1.7445 -4.4294 2.2656 H 0 0 0.8954 1.9182 2.8975 H 0 0 -1.2850 -3.2405 5.5140 H 0 0 -1.3397 -1.4934 5.4928 H 0 0 2.6407 1.0482 -1.7393 H 0 0 2.3929 3.1826 -0.7742 H 0 0 3.4760 -0.1797 1.2527 H 0 0 2.8218 2.4709 1.8564 H 0 0 0.5251 0.0392 -2.3971 H 0 0 0.3520 1.8018 -2.4638 H 0 0 -3.1109 0.6364 0.2720 H 0 0 -1.7566 1.4431 -3.8533 H 0 0 -1.6321 0.1928 -6.7925 H 0 0 -4.6871 -0.9778 -6.7091 H 0 0 4.3890 1.4676 -0.2911 H 0 0 0.9390 3.5808 0.9304 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 221 > 5.9868 > -9.13949 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8919 -3.6645 1.3704 N 0 0 0.1800 -2.5386 1.1319 C 0 0 2.2299 -3.5534 1.6085 C 0 0 0.6097 -1.2624 1.0868 N 0 0 2.7779 -2.2612 1.5918 C 0 0 1.9276 -1.1952 1.3307 C 0 0 4.0615 -1.8179 1.7971 N 0 0 3.9950 -0.5105 1.6701 C 0 0 2.7234 -0.0823 1.3873 N 0 0 3.0001 -4.6737 1.8583 N 0 0 -5.8855 -0.9380 -1.9175 P 0 0 -4.4020 -0.6141 -2.4615 O 0 0 -3.0910 -0.0596 -1.6996 P 0 0 -2.0143 0.1572 -2.8739 O 0 0 -0.4388 0.4794 -2.9557 P 0 0 0.8475 2.5302 -0.1129 C 0 0 2 0 0 0 1.8296 1.4676 -0.1316 O 0 0 0.7239 2.9898 1.3410 C 0 0 2 0 0 0 2.3462 1.3031 1.1964 C 0 0 1 0 0 0 1.2655 1.8165 2.1310 C 0 0 1 0 0 0 -0.4307 2.0101 -0.7626 C 0 0 -0.1909 1.8587 -2.1569 O 0 0 0.2509 -0.6713 -2.0544 O 0 0 0.0778 0.5129 -4.3672 O 0 0 -3.5182 1.4406 -1.2775 O 0 0 -2.6287 -0.9247 -0.5640 O 0 0 -5.6935 -2.1747 -0.8961 O 0 0 -6.6211 0.2374 -1.3428 O 0 0 -6.6160 -1.6171 -3.1901 O 0 0 1.7936 2.2224 3.3814 O 0 0 -0.6016 3.3058 1.7205 O 0 0 -0.8792 -2.6865 0.9520 H 0 0 4.8287 0.1712 1.7715 H 0 0 2.5665 -5.5869 1.8648 H 0 0 3.9915 -4.5893 2.0377 H 0 0 1.2569 3.3442 -0.7233 H 0 0 1.3374 3.8848 1.5023 H 0 0 3.2590 1.9073 1.2777 H 0 0 0.4729 1.0868 2.3244 H 0 0 -1.2426 2.7345 -0.6584 H 0 0 -0.7388 1.0620 -0.3171 H 0 0 -0.0540 -0.8127 -1.1340 H 0 0 -3.8514 2.0508 -1.9693 H 0 0 -5.3636 -1.9944 0.0099 H 0 0 -6.2003 -2.3986 -3.6126 H 0 0 2.4923 2.8789 3.2199 H 0 0 -0.5932 3.5034 2.6727 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 222 > 5.99348 > -9.13281 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9575 -3.6014 1.7871 N 0 0 1.4496 -2.9159 0.7303 C 0 0 0.8696 -2.9684 2.9916 C 0 0 1.8789 -1.6412 0.6811 N 0 0 1.3016 -1.6337 3.0491 C 0 0 1.7743 -1.0493 1.8816 C 0 0 1.3566 -0.7447 4.0940 N 0 0 1.8524 0.3579 3.5766 C 0 0 2.0999 0.2359 2.2306 N 0 0 0.3785 -3.6286 4.1022 N 0 0 -4.6029 -1.6081 -2.8120 P 0 0 -3.2318 -1.0344 -3.4397 O 0 0 -2.5725 0.4379 -3.3761 P 0 0 -2.2262 0.6675 -1.8172 O 0 0 -1.3114 -0.1685 -0.7838 P 0 0 2.1470 1.7407 -0.8673 C 0 0 2 0 0 0 2.8112 0.8517 0.0503 O 0 0 1.8910 3.0192 -0.0831 C 0 0 2 0 0 0 2.6220 1.3147 1.3992 C 0 0 1 0 0 0 1.6906 2.5219 1.3310 C 0 0 1 0 0 0 0.9245 1.0301 -1.4552 C 0 0 -0.0534 0.7883 -0.4553 O 0 0 -2.1681 -0.1126 0.5878 O 0 0 -0.9656 -1.5598 -1.2297 O 0 0 -1.1287 0.2301 -4.0721 O 0 0 -3.4082 1.5209 -3.9938 O 0 0 -4.7114 -3.1201 -3.3708 O 0 0 -4.7151 -1.4887 -1.3199 O 0 0 -5.7588 -0.8252 -3.6275 O 0 0 2.0467 3.5154 2.2801 O 0 0 0.7757 3.7448 -0.5596 O 0 0 1.5020 -3.4675 -0.2023 H 0 0 2.0450 1.2729 4.1202 H 0 0 0.0779 -4.5901 4.0190 H 0 0 0.3116 -3.1590 4.9951 H 0 0 2.8420 1.9418 -1.6910 H 0 0 2.7689 3.6746 -0.1403 H 0 0 3.6077 1.5660 1.8086 H 0 0 0.6433 2.2612 1.5180 H 0 0 1.2292 0.0681 -1.8807 H 0 0 0.4734 1.6390 -2.2444 H 0 0 -2.4424 0.7613 0.9385 H 0 0 -0.5376 -0.4750 -3.7322 H 0 0 -4.1857 -3.8240 -2.9345 H 0 0 -5.7564 -0.8639 -4.6075 H 0 0 2.9787 3.7534 2.1378 H 0 0 0.6472 4.5047 0.0337 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 223 > 6.04156 > -9.08473 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6249 -3.0476 5.0987 N 0 0 3.4611 -2.2190 4.4295 C 0 0 1.2995 -3.0440 4.7735 C 0 0 3.1730 -1.3498 3.4417 N 0 0 0.8938 -2.1698 3.7526 C 0 0 1.8629 -1.3798 3.1519 C 0 0 -0.3397 -1.9226 3.1993 N 0 0 -0.1268 -1.0005 2.2841 C 0 0 1.1925 -0.6431 2.2114 N 0 0 0.4073 -3.8699 5.4311 N 0 0 -2.8414 -2.2921 -4.6306 P 0 0 -3.6173 -0.9339 -5.0179 O 0 0 -3.3068 0.6298 -4.7769 P 0 0 -2.6010 0.6977 -3.3282 O 0 0 -1.9957 1.9340 -2.4869 P 0 0 0.8589 1.7494 -0.3069 C 0 0 2 0 0 0 1.0707 0.3743 0.0841 O 0 0 1.7274 2.5863 0.6265 C 0 0 2 0 0 0 1.7870 0.3470 1.3319 C 0 0 1 0 0 0 1.7386 1.7588 1.8939 C 0 0 1 0 0 0 -0.6375 2.0501 -0.2380 C 0 0 -1.3182 1.2398 -1.1934 O 0 0 -0.7340 2.4146 -3.3772 O 0 0 -2.9899 3.0166 -2.1792 O 0 0 -2.1040 0.9466 -5.8095 O 0 0 -4.5012 1.5257 -4.9334 O 0 0 -2.8497 -2.3342 -3.0149 O 0 0 -3.3861 -3.5336 -5.2755 O 0 0 -1.2919 -1.9942 -4.9821 O 0 0 2.8660 2.0489 2.7016 O 0 0 1.2218 3.8875 0.8457 O 0 0 4.5024 -2.2625 4.7302 H 0 0 -0.8879 -0.5623 1.6536 H 0 0 0.7399 -4.4843 6.1620 H 0 0 -0.5747 -3.8640 5.1905 H 0 0 1.1994 1.8490 -1.3433 H 0 0 2.7407 2.6803 0.2172 H 0 0 2.8116 0.0211 1.1161 H 0 0 0.8404 1.9464 2.4938 H 0 0 -0.8403 3.1066 -0.4399 H 0 0 -1.0491 1.8003 0.7444 H 0 0 -0.0534 1.7544 -3.6280 H 0 0 -1.2915 0.3992 -5.7837 H 0 0 -3.6555 -2.6507 -2.5535 H 0 0 -0.8385 -1.2512 -4.5303 H 0 0 3.6675 1.8888 2.1750 H 0 0 1.7768 4.3057 1.5260 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 224 > 6.05255 > -9.07374 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3486 -3.8180 2.8342 N 0 0 3.2416 -3.0936 2.1196 C 0 0 1.1475 -3.2517 3.1475 C 0 0 3.1226 -1.8378 1.6477 N 0 0 0.9224 -1.9406 2.7001 C 0 0 1.9295 -1.3181 1.9767 C 0 0 -0.1581 -1.1044 2.8414 N 0 0 0.1819 0.0015 2.2151 C 0 0 1.4382 -0.0755 1.6747 N 0 0 0.2018 -3.9511 3.8734 N 0 0 -3.9342 -2.6976 -3.4369 P 0 0 -3.3095 -1.2636 -3.0473 O 0 0 -3.9030 0.2308 -3.1801 P 0 0 -2.6936 1.1922 -2.7134 O 0 0 -1.9992 1.3896 -1.2691 P 0 0 1.3130 2.6066 -0.5493 C 0 0 2 0 0 0 1.3749 1.1849 -0.2999 O 0 0 2.2869 3.2454 0.4364 C 0 0 2 0 0 0 2.1166 0.9526 0.9103 C 0 0 1 0 0 0 2.2399 2.2959 1.6144 C 0 0 1 0 0 0 -0.1417 3.0542 -0.4170 C 0 0 -0.8861 2.5343 -1.5171 O 0 0 -3.1441 2.1373 -0.4053 O 0 0 -1.4874 0.1178 -0.6582 O 0 0 -3.9752 0.4734 -4.7767 O 0 0 -5.1980 0.4588 -2.4566 O 0 0 -2.7607 -3.7601 -3.1150 O 0 0 -5.2391 -3.0077 -2.7614 O 0 0 -4.0134 -2.6969 -5.0504 O 0 0 3.4146 2.3743 2.4029 O 0 0 1.9322 4.5639 0.8012 O 0 0 4.1780 -3.5939 1.8981 H 0 0 -0.4406 0.8804 2.1223 H 0 0 0.4004 -4.8953 4.1748 H 0 0 -0.6868 -3.5282 4.1053 H 0 0 1.6470 2.7718 -1.5800 H 0 0 3.2951 3.2739 0.0046 H 0 0 3.1012 0.5648 0.6238 H 0 0 1.3890 2.5273 2.2641 H 0 0 -0.2259 4.1435 -0.4687 H 0 0 -0.5859 2.7153 0.5239 H 0 0 -3.5442 2.9592 -0.7606 H 0 0 -3.1621 0.3500 -5.3111 H 0 0 -1.8818 -3.6379 -3.5325 H 0 0 -3.1983 -2.5155 -5.5647 H 0 0 4.1794 2.1904 1.8315 H 0 0 2.5464 4.8492 1.4992 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 225 > 6.09056 > -9.03573 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2685 -3.7158 3.6406 N 0 0 2.0106 -3.5081 2.5276 C 0 0 0.7246 -2.6375 4.2749 C 0 0 2.3074 -2.3444 1.9190 N 0 0 0.9749 -1.3738 3.7177 C 0 0 1.7487 -1.3104 2.5683 C 0 0 0.5941 -0.1155 4.1115 N 0 0 1.1312 0.6974 3.2266 C 0 0 1.8161 0.0236 2.2495 N 0 0 -0.0335 -2.7975 5.4196 N 0 0 -3.1101 -1.7210 -4.2255 P 0 0 -3.9758 -0.7595 -3.2637 O 0 0 -3.8100 0.7897 -2.8468 P 0 0 -2.3493 0.8803 -2.1669 O 0 0 -1.7860 0.2594 -0.7871 P 0 0 2.1121 0.5956 -1.1736 C 0 0 2 0 0 0 2.3689 -0.2254 -0.0195 O 0 0 2.4487 2.0194 -0.7543 C 0 0 2 0 0 0 2.5603 0.6052 1.1428 C 0 0 1 0 0 0 2.1543 2.0174 0.7302 C 0 0 1 0 0 0 0.6838 0.3263 -1.6486 C 0 0 -0.2598 0.7776 -0.6867 O 0 0 -2.5418 1.1267 0.3495 O 0 0 -1.9612 -1.2251 -0.6460 O 0 0 -3.6144 1.5577 -4.2558 O 0 0 -4.9237 1.3293 -1.9973 O 0 0 -3.5310 -1.3035 -5.7284 O 0 0 -1.6314 -1.7164 -3.9678 O 0 0 -3.8063 -3.1685 -4.0384 O 0 0 2.9128 3.0041 1.4110 O 0 0 1.6953 2.9928 -1.4493 O 0 0 2.4198 -4.3998 2.0652 H 0 0 1.0511 1.7752 3.2535 H 0 0 -0.1841 -3.7245 5.7939 H 0 0 -0.4338 -1.9970 5.8899 H 0 0 2.7956 0.2705 -1.9663 H 0 0 3.5116 2.2224 -0.9350 H 0 0 3.6179 0.5522 1.4291 H 0 0 1.0970 2.2351 0.9131 H 0 0 0.5420 -0.7497 -1.7974 H 0 0 0.4879 0.8397 -2.5953 H 0 0 -2.4703 2.1046 0.3221 H 0 0 -2.8803 1.2855 -4.8461 H 0 0 -3.1209 -0.5121 -6.1368 H 0 0 -4.7696 -3.2537 -4.2015 H 0 0 3.8554 2.8276 1.2512 H 0 0 1.9041 3.8576 -1.0566 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 226 > 6.14521 > -8.98108 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7755 -2.8727 2.6345 N 0 0 -0.9581 -1.5598 2.3632 C 0 0 0.4295 -3.4388 2.3404 C 0 0 -0.0934 -0.6844 1.8163 N 0 0 1.4074 -2.6055 1.7744 C 0 0 1.0807 -1.2750 1.5481 C 0 0 2.6965 -2.8624 1.3774 N 0 0 3.1460 -1.7146 0.9196 C 0 0 2.2056 -0.7181 1.0018 N 0 0 0.6644 -4.7768 2.5960 N 0 0 -1.5276 -1.6612 -2.3870 P 0 0 -3.0033 -1.3097 -1.8456 O 0 0 -3.6032 -0.0303 -1.0698 P 0 0 -3.3150 1.2210 -2.0440 O 0 0 -2.2579 2.4355 -1.9417 P 0 0 1.3743 2.2312 -0.7385 C 0 0 2 0 0 0 1.7145 0.8362 -0.6817 O 0 0 0.9845 2.5806 0.6939 C 0 0 2 0 0 0 2.4221 0.6439 0.5572 C 0 0 1 0 0 0 1.9743 1.7603 1.5127 C 0 0 1 0 0 0 0.3552 2.4958 -1.8380 C 0 0 -0.8284 1.7271 -1.6735 O 0 0 -2.1618 2.9573 -3.4701 O 0 0 -2.6302 3.4963 -0.9465 O 0 0 -5.2010 -0.2418 -1.2010 O 0 0 -3.1184 0.1444 0.3389 O 0 0 -1.2980 -0.6865 -3.6545 O 0 0 -0.4394 -1.6075 -1.3565 O 0 0 -1.7110 -3.1148 -3.0712 O 0 0 3.1009 2.5623 1.8630 O 0 0 -0.3386 2.1530 0.9800 O 0 0 -1.9326 -1.1608 2.6227 H 0 0 4.1358 -1.5462 0.5170 H 0 0 -0.0665 -5.3431 3.0047 H 0 0 1.5578 -5.1953 2.3749 H 0 0 2.2948 2.7710 -1.0002 H 0 0 1.0465 3.6587 0.8722 H 0 0 3.4930 0.7378 0.3340 H 0 0 1.5514 1.3877 2.4498 H 0 0 0.7789 2.2132 -2.8074 H 0 0 0.1135 3.5640 -1.8692 H 0 0 -1.9466 2.3140 -4.1785 H 0 0 -5.5900 -0.3613 -2.0934 H 0 0 -1.0165 0.2389 -3.4945 H 0 0 -2.3938 -3.2273 -3.7661 H 0 0 3.4713 2.9411 1.0479 H 0 0 -0.5164 2.3546 1.9145 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 227 > 6.15384 > -8.97245 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4410 -3.4252 4.7665 N 0 0 1.7696 -2.1263 4.9624 C 0 0 1.0910 -3.8306 3.5111 C 0 0 1.8094 -1.1230 4.0646 N 0 0 1.0951 -2.8567 2.5002 C 0 0 1.4590 -1.5641 2.8467 C 0 0 0.7953 -2.9304 1.1617 N 0 0 0.9713 -1.7090 0.7035 C 0 0 1.3793 -0.8443 1.6833 N 0 0 0.7501 -5.1468 3.2615 N 0 0 -2.1764 -2.0543 -2.7215 P 0 0 -2.9162 -0.9037 -3.5761 O 0 0 -3.2058 0.6467 -3.2360 P 0 0 -1.7469 1.2932 -3.0063 O 0 0 -1.2951 2.7960 -2.6308 P 0 0 1.1815 1.8976 -0.3241 C 0 0 2 0 0 0 2.0297 0.8494 0.1811 O 0 0 -0.0559 1.8969 0.5681 C 0 0 2 0 0 0 1.6792 0.5731 1.5484 C 0 0 1 0 0 0 0.5044 1.4782 1.9135 C 0 0 1 0 0 0 0.9543 1.6567 -1.8099 C 0 0 0.3088 2.7514 -2.4394 O 0 0 -1.4676 3.5916 -4.0297 O 0 0 -2.0540 3.4155 -1.4935 O 0 0 -3.6798 1.2617 -4.6536 O 0 0 -4.1707 0.8651 -2.1068 O 0 0 -0.6027 -1.7107 -2.8332 O 0 0 -2.6734 -2.1958 -1.3117 O 0 0 -2.3347 -3.3933 -3.6121 O 0 0 0.9827 2.6196 2.6211 O 0 0 -0.9945 0.9234 0.1276 O 0 0 2.0367 -1.8601 5.9794 H 0 0 0.8177 -1.4036 -0.3223 H 0 0 0.7614 -5.8182 4.0175 H 0 0 0.4931 -5.4448 2.3300 H 0 0 1.7236 2.8415 -0.1862 H 0 0 -0.5407 2.8768 0.5836 H 0 0 2.5662 0.7729 2.1607 H 0 0 -0.2339 0.9837 2.5534 H 0 0 0.4176 0.7209 -1.9908 H 0 0 1.9247 1.5291 -2.3037 H 0 0 -1.0068 3.2522 -4.8262 H 0 0 -3.0983 1.1501 -5.4356 H 0 0 -0.1974 -1.6184 -3.7213 H 0 0 -2.0266 -3.3834 -4.5433 H 0 0 1.6784 3.0431 2.0905 H 0 0 -1.7427 0.9363 0.7488 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 228 > 6.15795 > -8.96834 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0254 -0.6245 5.8918 N 0 0 -0.1164 0.2315 4.8526 C 0 0 0.7891 -1.7413 5.7199 C 0 0 0.4060 0.1461 3.6144 N 0 0 1.3822 -1.9234 4.4608 C 0 0 1.1513 -0.9624 3.4860 C 0 0 2.1941 -2.9203 3.9763 N 0 0 2.4558 -2.5729 2.7351 C 0 0 1.8453 -1.3947 2.3884 N 0 0 0.9650 -2.6454 6.7509 N 0 0 -2.9078 -1.5160 -5.9364 P 0 0 -2.7881 -0.6659 -4.5723 O 0 0 -3.5789 0.6327 -4.0333 P 0 0 -2.8826 0.9846 -2.6209 O 0 0 -1.3516 1.3095 -2.2245 P 0 0 0.9648 1.0497 0.0478 C 0 0 2 0 0 0 0.7027 -0.2001 0.7096 O 0 0 2.1987 1.6114 0.7438 C 0 0 2 0 0 0 1.9701 -0.7625 1.0871 C 0 0 1 0 0 0 3.0094 0.3618 1.0409 C 0 0 1 0 0 0 -0.2758 1.9287 0.1094 C 0 0 -1.3598 1.3452 -0.6086 O 0 0 -0.5822 -0.0694 -2.5762 O 0 0 -0.7853 2.5273 -2.8960 O 0 0 -3.0817 1.8188 -5.0129 O 0 0 -5.0696 0.4705 -3.9644 O 0 0 -2.7356 -0.4368 -7.1262 O 0 0 -1.9528 -2.6719 -6.0201 O 0 0 -4.4626 -1.9451 -6.0294 O 0 0 3.9295 0.1123 -0.0191 O 0 0 1.8372 2.2458 1.9639 O 0 0 -0.7334 1.1021 5.0453 H 0 0 3.0766 -3.1289 2.0457 H 0 0 0.5214 -2.4778 7.6434 H 0 0 1.5310 -3.4729 6.6199 H 0 0 1.2105 0.8068 -0.9919 H 0 0 2.7161 2.3410 0.1129 H 0 0 2.1986 -1.5573 0.3661 H 0 0 3.5933 0.4395 1.9637 H 0 0 -0.0752 2.9264 -0.2942 H 0 0 -0.6219 2.0407 1.1419 H 0 0 -0.9138 -0.9066 -2.1880 H 0 0 -2.1188 1.9797 -5.1101 H 0 0 -3.3316 0.3419 -7.1504 H 0 0 -5.1498 -1.2465 -5.9837 H 0 0 3.4299 0.0517 -0.8508 H 0 0 2.6578 2.5374 2.3962 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 229 > 6.18311 > -8.94318 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6245 -4.2560 3.4063 N 0 0 1.7127 -3.9791 2.0839 C 0 0 1.7872 -3.2384 4.3003 C 0 0 1.9454 -2.7954 1.4849 N 0 0 2.0370 -1.9604 3.7764 C 0 0 2.0947 -1.8224 2.3977 C 0 0 2.2562 -0.7524 4.3900 N 0 0 2.4499 0.1015 3.4070 C 0 0 2.3357 -0.4885 2.1767 N 0 0 1.7090 -3.4712 5.6604 N 0 0 -4.4432 -1.9185 -4.1319 P 0 0 -4.1529 -0.7431 -3.0638 O 0 0 -3.1696 0.5347 -3.1378 P 0 0 -3.3018 1.2281 -1.6872 O 0 0 -2.5721 2.5070 -1.0255 P 0 0 0.9807 0.8662 -0.7404 C 0 0 2 0 0 0 1.4301 -0.2664 0.0253 O 0 0 2.0519 1.9370 -0.5651 C 0 0 2 0 0 0 2.5240 0.1305 0.8764 C 0 0 1 0 0 0 2.5527 1.6552 0.8359 C 0 0 1 0 0 0 -0.4198 1.2410 -0.2603 C 0 0 -0.9893 2.2012 -1.1375 O 0 0 -2.8017 3.6805 -2.1149 O 0 0 -3.0530 2.8506 0.3550 O 0 0 -1.6946 -0.1262 -3.1222 O 0 0 -3.4278 1.4507 -4.2987 O 0 0 -5.2138 -1.1598 -5.3326 O 0 0 -3.2430 -2.7177 -4.5449 O 0 0 -5.6166 -2.7768 -3.4247 O 0 0 3.8574 2.1686 1.0385 O 0 0 1.5645 3.2557 -0.6992 O 0 0 1.5770 -4.8255 1.4192 H 0 0 2.6762 1.1502 3.5404 H 0 0 1.5264 -4.4066 5.9974 H 0 0 1.8302 -2.7157 6.3211 H 0 0 0.9250 0.5736 -1.7954 H 0 0 2.8554 1.7944 -1.2983 H 0 0 3.4470 -0.2993 0.4670 H 0 0 1.8892 2.1192 1.5740 H 0 0 -0.3986 1.6471 0.7568 H 0 0 -1.0558 0.3487 -0.2338 H 0 0 -2.5143 3.5307 -3.0407 H 0 0 -1.4638 -0.7547 -2.4054 H 0 0 -4.6915 -0.6263 -5.9687 H 0 0 -5.9172 -3.6082 -3.8496 H 0 0 4.4476 1.7727 0.3751 H 0 0 2.2901 3.8604 -0.4681 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 230 > 6.18483 > -8.94146 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6457 -3.1505 3.8401 N 0 0 -0.6667 -3.2269 2.4884 C 0 0 0.2152 -2.2736 4.4331 C 0 0 0.0689 -2.5384 1.5948 N 0 0 1.0279 -1.5037 3.5868 C 0 0 0.9007 -1.6893 2.2193 C 0 0 1.9754 -0.5476 3.8544 N 0 0 2.4104 -0.1545 2.6752 C 0 0 1.7946 -0.8154 1.6486 N 0 0 0.2718 -2.1574 5.8091 N 0 0 -2.3251 0.2267 -4.7135 P 0 0 -3.3634 -0.6105 -3.8106 O 0 0 -3.4215 -0.9695 -2.2403 P 0 0 -3.5381 0.4485 -1.4765 O 0 0 -2.4845 1.2078 -0.5155 P 0 0 1.0781 1.0808 -1.0791 C 0 0 2 0 0 0 0.7704 -0.0843 -0.2948 O 0 0 2.4555 1.5418 -0.6205 C 0 0 2 0 0 0 1.9867 -0.6566 0.2183 C 0 0 1 0 0 0 3.1367 0.2340 -0.2640 C 0 0 1 0 0 0 -0.0435 2.0954 -0.9122 C 0 0 -1.2306 1.5466 -1.4767 O 0 0 -3.1773 2.6477 -0.2681 O 0 0 -2.1494 0.4559 0.7407 O 0 0 -4.8995 -1.6034 -2.0681 O 0 0 -2.3116 -1.8570 -1.7564 O 0 0 -0.8609 -0.1710 -4.1597 O 0 0 -2.4960 0.0442 -6.1940 O 0 0 -2.5153 1.7543 -4.2209 O 0 0 3.7184 -0.3390 -1.4362 O 0 0 2.3491 2.3609 0.5363 O 0 0 -1.3711 -3.9383 2.0710 H 0 0 3.1650 0.6043 2.5265 H 0 0 -0.3310 -2.7295 6.3845 H 0 0 0.9099 -1.5062 6.2461 H 0 0 1.1181 0.7390 -2.1206 H 0 0 2.9645 2.1107 -1.4049 H 0 0 2.0823 -1.6694 -0.1924 H 0 0 3.9454 0.3422 0.4622 H 0 0 0.1859 3.0205 -1.4495 H 0 0 -0.2184 2.3359 0.1419 H 0 0 -3.4455 3.1838 -1.0444 H 0 0 -5.6752 -1.0836 -2.3681 H 0 0 -0.4540 -1.0126 -4.4566 H 0 0 -2.4067 1.9640 -3.2695 H 0 0 3.0129 -0.5019 -2.0847 H 0 0 3.2521 2.5919 0.8134 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 231 > 6.18552 > -8.94077 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0170 -3.3680 1.4346 N 0 0 -0.4054 -2.1037 1.2002 C 0 0 1.3363 -3.5753 1.7098 C 0 0 0.3106 -0.9637 1.1884 N 0 0 2.1696 -2.4462 1.7356 C 0 0 1.5984 -1.2090 1.4710 C 0 0 3.5137 -2.3149 1.9872 N 0 0 3.7550 -1.0259 1.8843 C 0 0 2.6270 -0.3125 1.5711 N 0 0 1.8171 -4.8478 1.9551 N 0 0 -4.1522 -1.8917 -1.1462 P 0 0 -4.4260 -0.9731 -2.4402 O 0 0 -3.4956 -0.0130 -3.3397 P 0 0 -2.4546 0.6640 -2.3064 O 0 0 -1.2853 1.7484 -2.5610 P 0 0 1.3582 2.6711 0.2042 C 0 0 2 0 0 0 2.0452 1.4135 0.0923 O 0 0 0.6986 2.6286 1.5790 C 0 0 2 0 0 0 2.5827 1.1252 1.3936 C 0 0 1 0 0 0 1.7259 1.8796 2.4183 C 0 0 1 0 0 0 0.4710 2.8900 -1.0127 C 0 0 -0.5218 1.8798 -1.1401 O 0 0 -0.2265 0.9505 -3.4879 O 0 0 -1.7664 3.0454 -3.1455 O 0 0 -2.5815 -1.0439 -4.1855 O 0 0 -4.2591 0.9643 -4.1860 O 0 0 -3.7621 -0.8514 0.0271 O 0 0 -5.2733 -2.8232 -0.7868 O 0 0 -2.7539 -2.6375 -1.4642 O 0 0 2.5454 2.8035 3.1304 O 0 0 -0.5143 1.8912 1.5485 O 0 0 -1.4645 -1.9968 0.9989 H 0 0 4.7192 -0.5564 2.0243 H 0 0 1.1837 -5.6350 1.9267 H 0 0 2.7960 -4.9990 2.1574 H 0 0 2.1315 3.4515 0.2035 H 0 0 0.4779 3.6368 1.9440 H 0 0 3.6196 1.4844 1.4022 H 0 0 1.2688 1.2183 3.1613 H 0 0 1.0895 2.8772 -1.9171 H 0 0 -0.0301 3.8610 -0.9453 H 0 0 0.1218 0.0893 -3.1734 H 0 0 -2.0537 -1.7192 -3.7101 H 0 0 -4.4801 -0.3785 0.4992 H 0 0 -1.9541 -2.0947 -1.6295 H 0 0 2.9317 3.4246 2.4898 H 0 0 -0.8640 1.8652 2.4555 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 232 > 6.19633 > -8.92996 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4891 -3.6206 2.4422 N 0 0 -0.4365 -3.1232 1.1847 C 0 0 0.2979 -3.0558 3.4024 C 0 0 0.3055 -2.1033 0.7132 N 0 0 1.1142 -1.9828 3.0117 C 0 0 1.0592 -1.5702 1.6883 C 0 0 2.0147 -1.2234 3.7161 N 0 0 2.5042 -0.3725 2.8399 C 0 0 1.9340 -0.5152 1.6017 N 0 0 0.2847 -3.5329 4.6996 N 0 0 -2.0448 -1.8698 -3.3733 P 0 0 -2.6027 -0.5508 -2.6340 O 0 0 -3.5395 -0.3707 -1.3334 P 0 0 -3.6867 1.2276 -1.1521 O 0 0 -2.5615 2.3792 -1.0119 P 0 0 0.9153 1.7790 -0.7536 C 0 0 2 0 0 0 1.0738 0.3951 -0.3892 O 0 0 2.2942 2.3930 -0.5785 C 0 0 2 0 0 0 2.2698 0.2348 0.4006 C 0 0 1 0 0 0 2.8236 1.6417 0.6249 C 0 0 1 0 0 0 -0.1817 2.3904 0.1196 C 0 0 -1.4035 1.6979 -0.1155 O 0 0 -1.9239 2.4542 -2.4965 O 0 0 -3.0832 3.6887 -0.4954 O 0 0 -5.0027 -0.8272 -1.8462 O 0 0 -3.0555 -1.0925 -0.1098 O 0 0 -1.2791 -1.3131 -4.6823 O 0 0 -1.2173 -2.7776 -2.5111 O 0 0 -3.3709 -2.5631 -3.9851 O 0 0 4.2407 1.6525 0.6629 O 0 0 2.2551 3.7889 -0.3650 O 0 0 -1.0800 -3.6123 0.4615 H 0 0 3.2681 0.3624 3.0538 H 0 0 -0.3176 -4.3080 4.9412 H 0 0 0.8708 -3.1145 5.4092 H 0 0 0.6048 1.8104 -1.8027 H 0 0 2.9155 2.1972 -1.4610 H 0 0 2.9677 -0.3964 -0.1630 H 0 0 2.4636 2.1024 1.5518 H 0 0 -0.3124 3.4567 -0.0900 H 0 0 0.0444 2.2723 1.1837 H 0 0 -1.5969 1.6285 -2.9130 H 0 0 -5.3834 -0.3935 -2.6393 H 0 0 -0.3713 -0.9550 -4.5839 H 0 0 -3.9540 -2.0348 -4.5706 H 0 0 4.5712 1.2581 -0.1620 H 0 0 3.1602 4.0780 -0.1578 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 233 > 6.2507 > -8.87559 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0073 -3.5425 3.0039 N 0 0 0.0471 -3.1333 1.7149 C 0 0 0.7342 -2.8550 3.9305 C 0 0 0.7230 -2.0988 1.1808 N 0 0 1.4788 -1.7560 3.4738 C 0 0 1.4195 -1.4431 2.1232 C 0 0 2.3099 -0.8865 4.1350 N 0 0 2.7543 -0.0670 3.2069 C 0 0 2.2195 -0.3379 1.9729 N 0 0 0.7325 -3.2383 5.2585 N 0 0 -3.1030 -0.7344 -4.8836 P 0 0 -2.4201 -1.1922 -3.4976 O 0 0 -2.9738 -1.2659 -1.9851 P 0 0 -3.3504 0.2554 -1.5997 O 0 0 -2.4296 1.5610 -1.3659 P 0 0 1.0630 1.5160 -0.6885 C 0 0 2 0 0 0 1.4396 0.2200 -0.1851 O 0 0 2.2708 2.4018 -0.4341 C 0 0 2 0 0 0 2.5421 0.3581 0.7347 C 0 0 1 0 0 0 2.7919 1.8591 0.8794 C 0 0 1 0 0 0 -0.2233 1.9552 0.0125 C 0 0 -1.2752 1.0639 -0.3497 O 0 0 -1.6608 1.7428 -2.7767 O 0 0 -3.1916 2.7743 -0.9160 O 0 0 -4.4158 -1.9819 -2.1295 O 0 0 -2.0463 -1.9392 -1.0160 O 0 0 -4.0523 -1.9687 -5.3130 O 0 0 -3.7933 0.5977 -4.8468 O 0 0 -1.8885 -0.8174 -5.9480 O 0 0 4.1681 2.1534 1.0513 O 0 0 1.9462 3.7742 -0.3565 O 0 0 -0.5459 -3.7182 1.0204 H 0 0 3.4592 0.7354 3.3760 H 0 0 0.1867 -4.0381 5.5481 H 0 0 1.2735 -2.7280 5.9432 H 0 0 0.8749 1.4118 -1.7618 H 0 0 3.0149 2.2696 -1.2291 H 0 0 3.4064 -0.1673 0.3106 H 0 0 2.2500 2.3024 1.7228 H 0 0 -0.4976 2.9790 -0.2596 H 0 0 -0.1247 1.8998 1.1008 H 0 0 -1.1625 0.9833 -3.1462 H 0 0 -5.0894 -1.5783 -2.7165 H 0 0 -4.9362 -2.0575 -4.8975 H 0 0 -1.3940 -1.6599 -6.0364 H 0 0 4.6577 1.7687 0.3047 H 0 0 2.7547 4.2514 -0.1030 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 234 > 6.27489 > -8.8514 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6147 -1.2857 6.2376 N 0 0 3.5372 -2.2394 5.2792 C 0 0 2.9362 -0.1161 6.0549 C 0 0 2.8603 -2.2107 4.1148 N 0 0 2.1958 0.0145 4.8699 C 0 0 2.2068 -1.0468 3.9767 C 0 0 1.4204 1.0414 4.3881 N 0 0 0.9717 0.6162 3.2261 C 0 0 1.4152 -0.6455 2.9337 N 0 0 2.9871 0.8886 7.0029 N 0 0 -4.2149 -1.1554 -4.9621 P 0 0 -3.6000 0.1997 -5.5782 O 0 0 -3.2535 1.6334 -4.9278 P 0 0 -2.1347 1.3408 -3.8027 O 0 0 -2.2638 1.0724 -2.2163 P 0 0 -0.1878 -0.8751 -0.1252 C 0 0 2 0 0 0 -0.2048 -1.1351 1.2923 O 0 0 1.1759 -1.3515 -0.6190 C 0 0 2 0 0 0 1.1355 -1.4156 1.7350 C 0 0 1 0 0 0 2.0649 -1.0839 0.5772 C 0 0 1 0 0 0 -0.4905 0.6063 -0.3461 C 0 0 -0.7401 0.8613 -1.7206 O 0 0 -2.6602 2.5260 -1.6270 O 0 0 -3.2140 -0.0265 -1.8388 O 0 0 -2.4152 2.3694 -6.0991 O 0 0 -4.4440 2.4095 -4.4450 O 0 0 -2.9721 -1.8939 -4.2418 O 0 0 -5.4248 -0.9676 -4.0941 O 0 0 -4.4796 -2.0746 -6.2660 O 0 0 3.2179 -1.9079 0.5710 O 0 0 1.6262 -0.6777 -1.7759 O 0 0 4.0963 -3.1475 5.4780 H 0 0 0.3297 1.1800 2.5639 H 0 0 3.5332 0.7554 7.8432 H 0 0 2.4850 1.7549 6.8646 H 0 0 -0.9765 -1.4732 -0.5958 H 0 0 1.1436 -2.4251 -0.8418 H 0 0 1.1746 -2.4765 2.0087 H 0 0 2.4039 -0.0417 0.5901 H 0 0 0.3470 1.2352 -0.0273 H 0 0 -1.3518 0.9132 0.2587 H 0 0 -2.0872 3.2935 -1.8376 H 0 0 -1.6233 1.9224 -6.4665 H 0 0 -2.6959 -1.5978 -3.3488 H 0 0 -3.7357 -2.2506 -6.8807 H 0 0 2.9296 -2.8363 0.5508 H 0 0 2.5387 -0.9673 -1.9469 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 235 > 6.45517 > -8.67112 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9986 -1.6982 5.8487 N 0 0 4.2060 -0.4556 5.3522 C 0 0 3.1910 -2.5534 5.1570 C 0 0 3.7138 0.0947 4.2252 N 0 0 2.6287 -2.0769 3.9630 C 0 0 2.9297 -0.7792 3.5752 C 0 0 1.7903 -2.6712 3.0511 N 0 0 1.5832 -1.7554 2.1292 C 0 0 2.2541 -0.5925 2.3985 N 0 0 2.9449 -3.8308 5.6239 N 0 0 -5.3123 -1.2573 -3.9848 P 0 0 -4.8368 0.2824 -3.9601 O 0 0 -3.6573 1.0754 -4.7224 P 0 0 -2.4346 1.1361 -3.6731 O 0 0 -1.6977 0.0161 -2.7780 P 0 0 1.3510 1.0707 -0.5174 C 0 0 2 0 0 0 2.3094 0.2804 0.2136 O 0 0 0.8558 2.1413 0.4537 C 0 0 2 0 0 0 2.2352 0.6243 1.6082 C 0 0 1 0 0 0 0.9691 1.4455 1.7937 C 0 0 1 0 0 0 0.2823 0.1337 -1.0760 C 0 0 -0.5359 0.8308 -2.0034 O 0 0 -2.7781 -0.3101 -1.6194 O 0 0 -1.2231 -1.1823 -3.5483 O 0 0 -3.1405 0.0373 -5.8498 O 0 0 -4.0648 2.4157 -5.2629 O 0 0 -5.9975 -1.4551 -5.4348 O 0 0 -4.2492 -2.2650 -3.6585 O 0 0 -6.5745 -1.2794 -2.9742 O 0 0 1.0914 2.3714 2.8597 O 0 0 -0.4633 2.5766 0.1952 O 0 0 4.8564 0.1806 5.9429 H 0 0 0.9591 -1.8803 1.2551 H 0 0 3.3673 -4.1375 6.4894 H 0 0 2.3432 -4.4601 5.1094 H 0 0 1.8691 1.5520 -1.3552 H 0 0 1.5151 3.0173 0.4175 H 0 0 3.1378 1.1962 1.8539 H 0 0 0.0851 0.8279 1.9900 H 0 0 -0.3403 -0.2800 -0.2755 H 0 0 0.7585 -0.7119 -1.5853 H 0 0 -3.1374 0.4308 -1.0865 H 0 0 -2.8319 -0.8510 -5.5712 H 0 0 -5.4209 -1.5805 -6.2181 H 0 0 -7.3196 -0.6621 -3.1339 H 0 0 1.8730 2.9257 2.6946 H 0 0 -0.7214 3.1729 0.9189 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 236 > 6.59334 > -8.53295 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7679 -2.6657 1.4976 N 0 0 4.8920 -1.3393 1.7395 C 0 0 3.5161 -3.1994 1.4005 C 0 0 3.9226 -0.4192 1.9049 N 0 0 2.4326 -2.3215 1.5586 C 0 0 2.7093 -0.9841 1.7980 C 0 0 1.0770 -2.5334 1.5289 N 0 0 0.5397 -1.3521 1.7511 C 0 0 1.4838 -0.3723 1.8990 N 0 0 3.3379 -4.5488 1.1606 N 0 0 -5.6500 -0.9645 -2.3742 P 0 0 -4.1252 -0.5279 -2.0830 O 0 0 -2.7300 -1.0914 -2.6651 P 0 0 -1.5956 -0.2690 -1.8663 O 0 0 -1.1703 1.2866 -1.9302 P 0 0 1.1500 2.8761 0.6998 C 0 0 2 0 0 0 1.9780 1.7899 1.1560 O 0 0 0.0067 2.9756 1.7013 C 0 0 2 0 0 0 1.2779 1.0396 2.1703 C 0 0 1 0 0 0 -0.1619 1.5456 2.1666 C 0 0 1 0 0 0 0.7679 2.6194 -0.7591 C 0 0 0.0470 1.4014 -0.8775 O 0 0 -0.4530 1.4210 -3.3732 O 0 0 -2.3015 2.2470 -1.7026 O 0 0 -2.6269 -2.5765 -2.0346 O 0 0 -2.6053 -1.0399 -4.1598 O 0 0 -5.9193 -0.5398 -3.9095 O 0 0 -5.9722 -2.3956 -2.0567 O 0 0 -6.5181 0.1106 -1.5343 O 0 0 -0.7474 1.4791 3.4562 O 0 0 -1.1776 3.4998 1.1358 O 0 0 5.9094 -0.9698 1.8083 H 0 0 -0.5235 -1.1673 1.8133 H 0 0 4.1448 -5.1491 1.0584 H 0 0 2.4089 -4.9425 1.0939 H 0 0 1.7517 3.7915 0.7337 H 0 0 0.2956 3.6213 2.5399 H 0 0 1.7648 1.2379 3.1337 H 0 0 -0.8196 1.0028 1.4817 H 0 0 1.6723 2.5156 -1.3678 H 0 0 0.1794 3.4529 -1.1567 H 0 0 0.2838 0.8128 -3.5948 H 0 0 -2.6957 -2.6837 -1.0621 H 0 0 -5.5793 -1.1155 -4.6272 H 0 0 -6.3668 1.0670 -1.6912 H 0 0 -0.1883 1.9826 4.0720 H 0 0 -1.8745 3.4414 1.8115 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 237 > 6.61138 > -8.51491 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9429 -3.9244 0.5320 N 0 0 1.3883 -2.9644 -0.3112 C 0 0 0.6559 -3.5822 1.8209 C 0 0 1.5952 -1.6574 -0.0639 N 0 0 0.8421 -2.2386 2.1832 C 0 0 1.2942 -1.3595 1.2103 C 0 0 0.6632 -1.5839 3.3764 N 0 0 1.0034 -0.3349 3.1371 C 0 0 1.3593 -0.1352 1.8293 N 0 0 0.2058 -4.5306 2.7200 N 0 0 -3.4736 -1.1941 -0.6557 P 0 0 -3.1392 -1.6282 -2.1712 O 0 0 -2.1627 -1.0327 -3.3084 P 0 0 -2.4709 0.5516 -3.3030 O 0 0 -1.7404 1.8258 -2.6343 P 0 0 0.6021 2.4687 -0.2780 C 0 0 2 0 0 0 1.2379 1.1900 -0.1034 O 0 0 1.2182 3.3625 0.7862 C 0 0 2 0 0 0 1.8069 1.1075 1.2200 C 0 0 1 0 0 0 1.4078 2.3966 1.9376 C 0 0 1 0 0 0 -0.9112 2.2814 -0.1651 C 0 0 -1.3721 1.3499 -1.1370 O 0 0 -0.3141 1.8708 -3.3955 O 0 0 -2.5321 3.0982 -2.7294 O 0 0 -0.6890 -1.1533 -2.6551 O 0 0 -2.3000 -1.6833 -4.6540 O 0 0 -2.0840 -1.3731 0.1471 O 0 0 -4.1070 0.1599 -0.5195 O 0 0 -4.3833 -2.4128 -0.1078 O 0 0 2.4175 2.8394 2.8290 O 0 0 0.3937 4.4555 1.1346 O 0 0 1.6057 -3.2933 -1.3216 H 0 0 1.0056 0.4548 3.8758 H 0 0 0.0858 -5.4879 2.4184 H 0 0 -0.0007 -4.2781 3.6769 H 0 0 0.8510 2.8338 -1.2789 H 0 0 2.1845 3.7544 0.4456 H 0 0 2.8950 1.0181 1.1165 H 0 0 0.4788 2.3030 2.5106 H 0 0 -1.4433 3.2300 -0.2847 H 0 0 -1.1831 1.8623 0.8088 H 0 0 0.2456 1.0651 -3.3979 H 0 0 -0.2318 -2.0204 -2.6786 H 0 0 -2.0269 -1.0526 1.0723 H 0 0 -4.0346 -3.3275 -0.1655 H 0 0 3.2433 2.9446 2.3266 H 0 0 0.8025 4.8967 1.8988 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 238 > 6.74984 > -8.37645 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2241 -3.4889 5.2687 N 0 0 2.6080 -3.6321 3.9782 C 0 0 1.8400 -2.2542 5.7040 C 0 0 2.6715 -2.6982 3.0094 N 0 0 1.8717 -1.2078 4.7691 C 0 0 2.2840 -1.5014 3.4782 C 0 0 1.5656 0.1253 4.8838 N 0 0 1.7947 0.6342 3.6914 C 0 0 2.2105 -0.3124 2.7946 N 0 0 1.4430 -2.0561 7.0133 N 0 0 -4.4333 -1.0616 -5.0009 P 0 0 -4.6030 0.4271 -4.4063 O 0 0 -3.5884 1.6761 -4.2975 P 0 0 -2.3132 1.1056 -3.4896 O 0 0 -2.1541 0.6456 -1.9503 P 0 0 1.3974 -0.3787 -0.6048 C 0 0 2 0 0 0 1.8194 -1.0392 0.6032 O 0 0 2.1883 0.9251 -0.6647 C 0 0 2 0 0 0 2.5890 -0.1224 1.4063 C 0 0 1 0 0 0 2.3580 1.2587 0.8026 C 0 0 1 0 0 0 -0.1224 -0.2329 -0.5618 C 0 0 -0.6012 0.2171 -1.8202 O 0 0 -2.2406 2.0399 -1.1347 O 0 0 -3.1397 -0.3965 -1.5067 O 0 0 -3.0257 1.8579 -5.8021 O 0 0 -4.1909 2.9194 -3.7105 O 0 0 -4.4578 -0.8827 -6.6061 O 0 0 -3.2515 -1.8264 -4.4798 O 0 0 -5.8577 -1.7608 -4.6887 O 0 0 3.4566 2.1258 1.0210 O 0 0 1.5318 1.9579 -1.3699 O 0 0 2.9032 -4.6343 3.6867 H 0 0 1.6752 1.6784 3.4386 H 0 0 1.4361 -2.8353 7.6572 H 0 0 1.1596 -1.1398 7.3330 H 0 0 1.6671 -1.0099 -1.4596 H 0 0 3.1639 0.7565 -1.1373 H 0 0 3.6452 -0.4129 1.3370 H 0 0 1.4566 1.7533 1.1803 H 0 0 -0.4308 0.4609 0.2281 H 0 0 -0.5846 -1.2005 -0.3364 H 0 0 -1.6334 2.7698 -1.3810 H 0 0 -2.5794 1.1010 -6.2367 H 0 0 -3.6352 -0.6193 -7.0701 H 0 0 -6.6775 -1.3316 -5.0142 H 0 0 4.2579 1.6975 0.6748 H 0 0 2.0610 2.7668 -1.2629 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 239 > 6.75457 > -8.37172 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6487 -2.9367 1.8827 N 0 0 4.0876 -1.7671 1.3615 C 0 0 2.4610 -2.9493 2.5535 C 0 0 3.5012 -0.5557 1.4007 N 0 0 1.7696 -1.7322 2.6534 C 0 0 2.3341 -0.6122 2.0627 C 0 0 0.5824 -1.4086 3.2591 N 0 0 0.4272 -0.1194 3.0429 C 0 0 1.4434 0.4096 2.2931 N 0 0 1.9735 -4.1174 3.1089 N 0 0 -5.5087 -0.4902 -3.3325 P 0 0 -4.0695 -0.8921 -2.7249 O 0 0 -2.6612 -0.1032 -2.7228 P 0 0 -1.6187 -1.1502 -2.0804 O 0 0 -0.0087 -1.2231 -2.0338 P 0 0 0.9261 2.2219 -0.3674 C 0 0 2 0 0 0 2.0030 1.7475 0.4648 O 0 0 -0.2715 2.4742 0.5501 C 0 0 2 0 0 0 1.6094 1.7868 1.8511 C 0 0 1 0 0 0 0.3858 2.7026 1.8972 C 0 0 1 0 0 0 0.7327 1.2422 -1.5194 C 0 0 0.4546 -0.0582 -1.0178 O 0 0 0.2614 -2.5692 -1.1766 O 0 0 0.6622 -1.2135 -3.3772 O 0 0 -2.2499 -0.0644 -4.2858 O 0 0 -2.7096 1.2413 -2.0580 O 0 0 -5.9916 0.7791 -2.4575 O 0 0 -5.5317 -0.2692 -4.8169 O 0 0 -6.4790 -1.6806 -2.8264 O 0 0 0.8186 4.0597 2.0000 O 0 0 -1.1346 1.3498 0.6242 O 0 0 5.0394 -1.8141 0.8434 H 0 0 -0.4084 0.4614 3.4059 H 0 0 2.5044 -4.9729 3.0197 H 0 0 1.0924 -4.1241 3.6047 H 0 0 1.2659 3.1810 -0.7769 H 0 0 -0.8562 3.3291 0.1954 H 0 0 2.4463 2.1944 2.4301 H 0 0 -0.2769 2.5186 2.7450 H 0 0 1.6565 1.1742 -2.1037 H 0 0 -0.0747 1.5710 -2.1791 H 0 0 -0.1427 -2.6514 -0.2868 H 0 0 -2.2132 -0.9069 -4.7867 H 0 0 -5.6188 1.6634 -2.6603 H 0 0 -6.5230 -1.8787 -1.8667 H 0 0 1.4755 4.2278 1.3036 H 0 0 -1.8454 1.5672 1.2511 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 240 > 6.78948 > -8.33681 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5882 -3.8637 2.3841 N 0 0 2.6558 -3.3454 1.5505 C 0 0 4.1329 -3.0566 3.3396 C 0 0 2.1584 -2.0941 1.5164 N 0 0 3.6801 -1.7288 3.3892 C 0 0 2.7190 -1.3335 2.4690 C 0 0 4.0169 -0.6844 4.2160 N 0 0 3.2764 0.3243 3.8103 C 0 0 2.4756 -0.0164 2.7512 N 0 0 5.0878 -3.5392 4.2152 N 0 0 -5.6018 1.6281 -3.8888 P 0 0 -4.8643 0.2430 -4.2579 O 0 0 -3.6782 -0.6080 -3.5746 P 0 0 -2.3814 0.3480 -3.6678 O 0 0 -0.8726 0.1821 -3.1197 P 0 0 0.4011 0.9054 0.0558 C 0 0 2 0 0 0 1.6996 0.7731 0.6718 O 0 0 -0.5860 1.2163 1.1832 C 0 0 2 0 0 0 1.5476 0.8844 2.0958 C 0 0 1 0 0 0 0.0857 0.5991 2.3926 C 0 0 1 0 0 0 0.1146 -0.3594 -0.7494 C 0 0 -1.0420 -0.1805 -1.5539 O 0 0 -0.3787 -1.2063 -3.7869 O 0 0 0.0160 1.3573 -3.4095 O 0 0 -4.0375 -0.6060 -1.9988 O 0 0 -3.4775 -1.9755 -4.1609 O 0 0 -4.4385 2.5839 -3.3035 O 0 0 -6.3792 2.2264 -5.0254 O 0 0 -6.4936 1.2676 -2.5905 O 0 0 -0.3402 1.2061 3.5995 O 0 0 -1.8793 0.6867 0.9729 O 0 0 2.2565 -4.0316 0.8114 H 0 0 3.2776 1.3160 4.2422 H 0 0 5.3870 -4.5024 4.1477 H 0 0 5.4901 -2.9385 4.9221 H 0 0 0.4400 1.7607 -0.6286 H 0 0 -0.6838 2.3019 1.3075 H 0 0 1.8263 1.9069 2.3808 H 0 0 -0.1367 -0.4720 2.4582 H 0 0 -0.0570 -1.2150 -0.0882 H 0 0 0.9754 -0.6204 -1.3759 H 0 0 -0.9229 -2.0124 -3.6597 H 0 0 -4.0916 0.2511 -1.5255 H 0 0 -4.6382 3.5316 -3.1482 H 0 0 -6.0629 0.8704 -1.8049 H 0 0 -0.1570 2.1592 3.5434 H 0 0 -2.3965 0.8496 1.7801 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 241 > 6.87554 > -8.25075 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6474 -4.2482 3.4158 N 0 0 2.0515 -3.9521 2.1581 C 0 0 1.4513 -3.2261 4.2979 C 0 0 2.3005 -2.7447 1.6159 N 0 0 1.6856 -1.9235 3.8303 C 0 0 2.0916 -1.7682 2.5134 C 0 0 1.5965 -0.7034 4.4527 N 0 0 1.9475 0.1751 3.5373 C 0 0 2.2315 -0.4138 2.3341 N 0 0 1.0438 -3.4779 5.5945 N 0 0 -3.7083 -1.6941 -3.8828 P 0 0 -4.4800 -0.8404 -2.7527 O 0 0 -4.3827 0.7126 -2.3250 P 0 0 -2.8098 0.9754 -2.0871 O 0 0 -1.9882 2.3165 -1.7285 P 0 0 1.5341 0.7874 -0.8591 C 0 0 2 0 0 0 1.9225 -0.2898 0.0124 O 0 0 2.3843 1.9819 -0.4405 C 0 0 2 0 0 0 2.6879 0.2344 1.1166 C 0 0 1 0 0 0 2.5407 1.7517 1.0480 C 0 0 1 0 0 0 0.0223 0.9731 -0.7431 C 0 0 -0.4348 1.8692 -1.7451 O 0 0 -2.1268 3.2136 -3.0669 O 0 0 -2.4344 3.0084 -0.4729 O 0 0 -4.7030 1.5075 -3.6957 O 0 0 -5.2610 1.0927 -1.1685 O 0 0 -4.2350 -3.2085 -3.6853 O 0 0 -3.8460 -1.1672 -5.2815 O 0 0 -2.1840 -1.7596 -3.3468 O 0 0 3.6788 2.4194 1.5648 O 0 0 1.7883 3.2304 -0.7249 O 0 0 2.1928 -4.8027 1.5001 H 0 0 2.0109 1.2416 3.7027 H 0 0 0.8933 -4.4312 5.8957 H 0 0 0.9035 -2.7191 6.2477 H 0 0 1.7766 0.5071 -1.8908 H 0 0 3.3602 1.9477 -0.9404 H 0 0 3.7326 -0.0739 0.9834 H 0 0 1.6601 2.1254 1.5822 H 0 0 -0.2568 1.3480 0.2477 H 0 0 -0.4825 0.0092 -0.8748 H 0 0 -1.8551 2.8258 -3.9258 H 0 0 -4.1705 1.3084 -4.4950 H 0 0 -5.1088 -3.4587 -4.0540 H 0 0 -2.0138 -2.1053 -2.4448 H 0 0 4.4614 2.1070 1.0797 H 0 0 2.3512 3.9193 -0.3320 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 242 > 6.90361 > -8.22268 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5768 -2.1785 3.4407 N 0 0 -0.7682 -1.0490 2.7200 C 0 0 0.6687 -2.7335 3.4679 C 0 0 0.1242 -0.3555 1.9882 N 0 0 1.6751 -2.0835 2.7363 C 0 0 1.3344 -0.9315 2.0405 C 0 0 3.0062 -2.3771 2.5651 N 0 0 3.4675 -1.4239 1.7850 C 0 0 2.4928 -0.5245 1.4360 N 0 0 0.9154 -3.8852 4.1917 N 0 0 -3.4461 -2.1196 -3.2890 P 0 0 -3.6064 -0.6408 -3.9041 O 0 0 -2.7908 0.7382 -3.7297 P 0 0 -2.7623 1.0340 -2.1463 O 0 0 -1.8828 0.4831 -0.9132 P 0 0 1.3693 2.1236 -0.5645 C 0 0 2 0 0 0 1.6469 0.7272 -0.3674 O 0 0 1.5994 2.7681 0.7996 C 0 0 2 0 0 0 2.7118 0.6362 0.5928 C 0 0 1 0 0 0 2.7659 1.9651 1.3540 C 0 0 1 0 0 0 0.0002 2.2940 -1.2102 C 0 0 -1.0348 1.7588 -0.3979 O 0 0 -2.9827 0.2927 0.2579 O 0 0 -1.0690 -0.7460 -1.1958 O 0 0 -1.2683 0.3349 -4.0935 O 0 0 -3.3357 1.8707 -4.5522 O 0 0 -4.6268 -2.9787 -3.9813 O 0 0 -2.0810 -2.7266 -3.4318 O 0 0 -3.9541 -1.9697 -1.7622 O 0 0 3.9958 2.6260 1.0651 O 0 0 0.4735 2.6084 1.6494 O 0 0 -1.7765 -0.6501 2.7365 H 0 0 4.4898 -1.3334 1.4434 H 0 0 0.1642 -4.3215 4.7084 H 0 0 1.8400 -4.2937 4.2121 H 0 0 2.1265 2.4961 -1.2673 H 0 0 1.8054 3.8387 0.7006 H 0 0 3.6370 0.4557 0.0316 H 0 0 2.7187 1.8346 2.4400 H 0 0 -0.0096 1.7962 -2.1848 H 0 0 -0.2139 3.3551 -1.3710 H 0 0 -3.5424 1.0579 0.5092 H 0 0 -0.8450 -0.4059 -3.6093 H 0 0 -4.4946 -3.3192 -4.8917 H 0 0 -4.8475 -1.6017 -1.5938 H 0 0 4.0492 2.7661 0.1044 H 0 0 0.6974 3.0027 2.5096 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 243 > 6.90573 > -8.22056 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8177 -1.7087 5.4153 N 0 0 0.1014 -1.1584 4.4076 C 0 0 2.1300 -2.0095 5.1965 C 0 0 0.5047 -0.8474 3.1620 N 0 0 2.6500 -1.7214 3.9248 C 0 0 1.7982 -1.1566 2.9854 C 0 0 3.9056 -1.8987 3.3960 N 0 0 3.8213 -1.4535 2.1613 C 0 0 2.5630 -0.9960 1.8611 N 0 0 2.9019 -2.5747 6.1941 N 0 0 -3.9565 -0.2061 -5.0888 P 0 0 -2.3497 -0.1384 -5.0196 O 0 0 -1.2966 0.0185 -3.8087 P 0 0 -1.8257 1.2689 -2.9409 O 0 0 -2.8712 1.4320 -1.7252 P 0 0 0.1628 0.4225 -0.1909 C 0 0 2 0 0 0 0.8015 -0.7604 0.3113 O 0 0 0.9266 1.5959 0.4147 C 0 0 2 0 0 0 2.1812 -0.4505 0.5688 C 0 0 1 0 0 0 2.3480 1.0682 0.4690 C 0 0 1 0 0 0 -1.3254 0.3682 0.1163 C 0 0 -1.9689 1.5275 -0.3871 O 0 0 -3.3955 2.9523 -1.9060 O 0 0 -3.9713 0.4115 -1.6782 O 0 0 -1.5830 -1.2741 -2.8819 O 0 0 0.1301 0.1440 -4.2606 O 0 0 -4.3647 -1.5118 -4.2299 O 0 0 -4.6504 1.0548 -4.6602 O 0 0 -4.2811 -0.6395 -6.6114 O 0 0 3.0337 1.3914 -0.7387 O 0 0 0.4699 1.8635 1.7342 O 0 0 -0.9362 -0.9403 4.6356 H 0 0 4.6300 -1.4363 1.4433 H 0 0 2.4898 -2.7674 7.0968 H 0 0 3.8740 -2.8001 6.0301 H 0 0 0.3115 0.4302 -1.2771 H 0 0 0.8095 2.5037 -0.1855 H 0 0 2.7780 -0.9777 -0.1855 H 0 0 2.9322 1.4873 1.2944 H 0 0 -1.5062 0.3131 1.1951 H 0 0 -1.7717 -0.5390 -0.3045 H 0 0 -2.7367 3.6784 -1.9350 H 0 0 -2.4977 -1.4382 -2.5677 H 0 0 -3.9676 -2.3774 -4.4640 H 0 0 -3.8760 -1.4587 -6.9673 H 0 0 2.5336 1.0201 -1.4852 H 0 0 1.0152 2.5851 2.0912 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 244 > 6.9351 > -8.19119 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9021 -3.2657 5.1681 N 0 0 3.3116 -3.3211 3.8787 C 0 0 2.3421 -2.1097 5.6277 C 0 0 3.2467 -2.3647 2.9322 N 0 0 2.2280 -1.0478 4.7169 C 0 0 2.6863 -1.2478 3.4235 C 0 0 1.7330 0.2244 4.8598 N 0 0 1.8940 0.7897 3.6818 C 0 0 2.4442 -0.0665 2.7662 N 0 0 1.9132 -2.0020 6.9374 N 0 0 -5.9628 -0.4488 -4.8851 P 0 0 -4.5058 -0.1963 -4.2424 O 0 0 -3.5317 1.0888 -4.2852 P 0 0 -2.1948 0.6119 -3.5174 O 0 0 -1.9504 0.2088 -1.9731 P 0 0 1.7116 -0.2479 -0.6457 C 0 0 2 0 0 0 2.2512 -0.8266 0.5573 O 0 0 2.2178 1.1911 -0.6772 C 0 0 2 0 0 0 2.8011 0.2163 1.3873 C 0 0 1 0 0 0 2.2970 1.5290 0.7965 C 0 0 1 0 0 0 0.1937 -0.4164 -0.6170 C 0 0 -0.3580 -0.0483 -1.8724 O 0 0 -2.1668 1.6049 -1.1848 O 0 0 -2.8078 -0.9222 -1.4831 O 0 0 -3.0686 1.1632 -5.8322 O 0 0 -4.1400 2.3552 -3.7572 O 0 0 -6.9494 0.5508 -4.0870 O 0 0 -6.0267 -0.3275 -6.3797 O 0 0 -6.3750 -1.9067 -4.3205 O 0 0 3.1895 2.6013 1.0409 O 0 0 1.3719 2.0785 -1.3785 O 0 0 3.7496 -4.2634 3.5674 H 0 0 1.6293 1.8123 3.4517 H 0 0 2.0136 -2.7896 7.5631 H 0 0 1.4995 -1.1436 7.2751 H 0 0 2.1121 -0.7963 -1.5063 H 0 0 3.2128 1.2342 -1.1370 H 0 0 3.8956 0.1503 1.3373 H 0 0 1.3088 1.8202 1.1692 H 0 0 -0.2547 0.1811 0.1848 H 0 0 -0.0641 -1.4624 -0.4169 H 0 0 -1.6466 2.3889 -1.4618 H 0 0 -2.6615 0.3710 -6.2428 H 0 0 -6.9658 1.4994 -4.3358 H 0 0 -6.3615 -2.0590 -3.3517 H 0 0 4.0652 2.3541 0.6984 H 0 0 1.7218 2.9771 -1.2524 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 245 > 6.96816 > -8.15813 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7887 -2.9548 5.8460 N 0 0 0.2489 -3.3595 4.6721 C 0 0 1.6902 -1.9306 5.8338 C 0 0 0.4748 -2.8832 3.4325 N 0 0 1.9967 -1.3634 4.5872 C 0 0 1.3648 -1.8785 3.4660 C 0 0 2.8474 -0.3461 4.2334 N 0 0 2.7394 -0.2468 2.9248 C 0 0 1.8433 -1.1428 2.4095 N 0 0 2.2701 -1.4826 7.0057 N 0 0 -3.6648 0.2912 -5.4425 P 0 0 -2.3160 0.9310 -4.8324 O 0 0 -1.9600 2.4409 -4.3905 P 0 0 -2.6495 2.6275 -2.9430 O 0 0 -2.6008 1.7271 -1.6032 P 0 0 -0.1714 -0.3720 -0.3403 C 0 0 2 0 0 0 0.0657 -1.0801 0.8922 O 0 0 1.1311 -0.4662 -1.1306 C 0 0 2 0 0 0 1.4753 -1.3503 1.0220 C 0 0 1 0 0 0 2.1686 -0.4896 -0.0279 C 0 0 1 0 0 0 -0.6477 1.0384 0.0096 C 0 0 -1.0489 1.7477 -1.1525 O 0 0 -3.3340 2.6637 -0.5069 O 0 0 -3.2049 0.3607 -1.7496 O 0 0 -0.3798 2.3706 -4.0559 O 0 0 -2.3288 3.4909 -5.3979 O 0 0 -4.8109 0.5881 -4.3441 O 0 0 -4.0048 0.7431 -6.8327 O 0 0 -3.4208 -1.3013 -5.3045 O 0 0 3.3890 -1.0615 -0.4630 O 0 0 1.3339 0.6062 -2.0260 O 0 0 -0.4605 -4.1771 4.7409 H 0 0 3.2927 0.4561 2.3185 H 0 0 2.0236 -1.9185 7.8838 H 0 0 2.9399 -0.7255 6.9936 H 0 0 -0.9645 -0.8917 -0.8882 H 0 0 1.1594 -1.4000 -1.7061 H 0 0 1.6361 -2.4173 0.8193 H 0 0 2.3752 0.5317 0.3079 H 0 0 0.1464 1.6092 0.5027 H 0 0 -1.4771 0.9926 0.7252 H 0 0 -3.0055 3.5773 -0.3687 H 0 0 -0.0613 1.7077 -3.4066 H 0 0 -5.2136 1.4815 -4.3084 H 0 0 -3.1993 -1.6707 -4.4233 H 0 0 3.2077 -1.9614 -0.7835 H 0 0 2.2248 0.5072 -2.4032 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 246 > 6.99789 > -8.1284 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7904 -4.1799 2.4829 N 0 0 3.2208 -3.4240 1.4456 C 0 0 2.1696 -3.5625 3.5289 C 0 0 3.1244 -2.0914 1.2778 N 0 0 2.0182 -2.1690 3.4513 C 0 0 2.5026 -1.5230 2.3234 C 0 0 1.4645 -1.2653 4.3232 N 0 0 1.6139 -0.0937 3.7425 C 0 0 2.2113 -0.1946 2.5134 N 0 0 1.7198 -4.2898 4.6149 N 0 0 -5.3545 -1.7630 -2.8641 P 0 0 -4.0203 -0.8663 -2.7413 O 0 0 -3.0386 -0.2305 -3.8520 P 0 0 -1.8821 0.5040 -2.9999 O 0 0 -1.9397 1.7896 -2.0253 P 0 0 1.6595 1.5543 -0.4426 C 0 0 2 0 0 0 2.3186 0.4902 0.2663 O 0 0 1.8327 2.7946 0.4260 C 0 0 2 0 0 0 2.5746 0.8985 1.6256 C 0 0 1 0 0 0 1.8153 2.2080 1.8214 C 0 0 1 0 0 0 0.2187 1.1261 -0.7149 C 0 0 -0.4049 2.0522 -1.5916 O 0 0 -2.2512 3.0122 -3.0372 O 0 0 -2.9099 1.6700 -0.8857 O 0 0 -2.2808 -1.5159 -4.4739 O 0 0 -3.7165 0.6430 -4.8669 O 0 0 -4.9538 -2.9896 -3.8360 O 0 0 -5.9515 -2.1832 -1.5525 O 0 0 -6.3432 -0.8694 -3.7798 O 0 0 2.4586 3.0611 2.7527 O 0 0 0.8197 3.7618 0.2443 O 0 0 3.7085 -3.9662 0.6428 H 0 0 1.3076 0.8498 4.1727 H 0 0 1.8562 -5.2913 4.6377 H 0 0 1.2681 -3.8289 5.3932 H 0 0 2.1691 1.7036 -1.4016 H 0 0 2.7995 3.2704 0.2199 H 0 0 3.6569 1.0348 1.7426 H 0 0 0.7834 2.0594 2.1594 H 0 0 -0.3566 1.0522 0.2144 H 0 0 0.2076 0.1330 -1.1785 H 0 0 -1.6605 3.1492 -3.8081 H 0 0 -1.8097 -2.1265 -3.8680 H 0 0 -4.4596 -3.7494 -3.4612 H 0 0 -6.0315 -0.5678 -4.6596 H 0 0 3.3709 3.2096 2.4513 H 0 0 0.9569 4.4576 0.9097 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 247 > 7.14227 > -7.98402 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7266 -4.3198 2.6254 N 0 0 2.4417 -3.7229 1.6430 C 0 0 0.8883 -3.5544 3.3827 C 0 0 2.4536 -2.4266 1.2790 N 0 0 0.8254 -2.1850 3.0812 C 0 0 1.6143 -1.7111 2.0442 C 0 0 0.1049 -1.1606 3.6427 N 0 0 0.4529 -0.0852 2.9672 C 0 0 1.3524 -0.3650 1.9744 N 0 0 0.1418 -4.1170 4.4011 N 0 0 -2.2815 -1.8209 -2.7689 P 0 0 -2.1673 -0.3443 -3.4076 O 0 0 -3.1628 0.9232 -3.3352 P 0 0 -3.2024 1.3061 -1.7750 O 0 0 -2.2472 2.0100 -0.6892 P 0 0 1.4923 1.2398 -1.1424 C 0 0 2 0 0 0 1.7324 0.1038 -0.2870 O 0 0 1.8269 2.4715 -0.3101 C 0 0 2 0 0 0 1.9899 0.5602 1.0559 C 0 0 1 0 0 0 1.5356 2.0147 1.1028 C 0 0 1 0 0 0 0.0687 1.1367 -1.6962 C 0 0 -0.8797 1.1536 -0.6419 O 0 0 -1.8428 3.4200 -1.3694 O 0 0 -2.8880 2.1620 0.6617 O 0 0 -2.3084 2.1115 -4.0198 O 0 0 -4.5067 0.6838 -3.9593 O 0 0 -1.0010 -2.6182 -3.3469 O 0 0 -2.4111 -1.8565 -1.2740 O 0 0 -3.5237 -2.4888 -3.5591 O 0 0 2.2634 2.7671 2.0578 O 0 0 1.0756 3.6105 -0.6740 O 0 0 3.0917 -4.3787 1.0736 H 0 0 0.0810 0.9098 3.1680 H 0 0 0.2165 -5.1078 4.5870 H 0 0 -0.4790 -3.5476 4.9603 H 0 0 2.1869 1.1687 -1.9873 H 0 0 2.8895 2.7213 -0.4211 H 0 0 3.0688 0.4780 1.2412 H 0 0 0.4714 2.1358 1.3261 H 0 0 -0.0361 0.1780 -2.2097 H 0 0 -0.1228 1.9382 -2.4139 H 0 0 -2.4515 4.1828 -1.2728 H 0 0 -2.7491 2.9691 -4.1991 H 0 0 -0.1259 -2.4761 -2.9272 H 0 0 -3.5029 -2.5129 -4.5396 H 0 0 3.2109 2.6812 1.8574 H 0 0 1.2735 4.3099 -0.0279 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 248 > 7.2605 > -7.86579 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1104 -3.9274 2.1260 N 0 0 0.3823 -3.3470 0.9338 C 0 0 0.4889 -3.2846 3.2681 C 0 0 0.9948 -2.1730 0.6893 N 0 0 1.1400 -2.0498 3.1220 C 0 0 1.3456 -1.5706 1.8368 C 0 0 1.6511 -1.1754 4.0486 N 0 0 2.1651 -0.1900 3.3434 C 0 0 1.9791 -0.3626 1.9974 N 0 0 0.2394 -3.8401 4.5089 N 0 0 -2.9210 -2.3522 -2.6882 P 0 0 -3.3661 -0.9576 -3.3674 O 0 0 -4.1842 0.2941 -2.7596 P 0 0 -3.2087 0.9195 -1.6380 O 0 0 -1.7690 1.6434 -1.7279 P 0 0 1.1859 1.9601 -0.4335 C 0 0 2 0 0 0 1.4017 0.5855 -0.0681 O 0 0 2.4245 2.7013 0.0460 C 0 0 2 0 0 0 2.4424 0.5049 0.9268 C 0 0 1 0 0 0 2.7754 1.9456 1.3109 C 0 0 1 0 0 0 -0.1282 2.4326 0.1911 C 0 0 -1.2228 1.6138 -0.2084 O 0 0 -0.8471 0.5554 -2.4910 O 0 0 -1.7984 2.9970 -2.3770 O 0 0 -4.1522 1.3836 -3.9534 O 0 0 -5.5610 -0.0449 -2.2668 O 0 0 -2.2060 -3.1791 -3.8770 O 0 0 -2.0954 -2.2162 -1.4421 O 0 0 -4.3165 -3.1398 -2.4739 O 0 0 4.1433 2.1002 1.6493 O 0 0 2.1879 4.0729 0.2888 O 0 0 0.0637 -3.9039 0.0594 H 0 0 2.6783 0.6642 3.7626 H 0 0 -0.2330 -4.7316 4.5712 H 0 0 0.5225 -3.3627 5.3538 H 0 0 1.1106 2.0103 -1.5241 H 0 0 3.2315 2.6168 -0.6921 H 0 0 3.3037 -0.0046 0.4772 H 0 0 2.1806 2.3167 2.1526 H 0 0 -0.3475 3.4712 -0.0762 H 0 0 -0.0843 2.3685 1.2829 H 0 0 -0.7840 -0.3514 -2.1225 H 0 0 -3.2858 1.6504 -4.3279 H 0 0 -1.2783 -2.9644 -4.1122 H 0 0 -4.9052 -3.2780 -3.2461 H 0 0 4.6789 1.7877 0.9005 H 0 0 2.9929 4.4410 0.6912 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 249 > 7.34939 > -7.7769 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7911 -3.7532 -1.0144 N 0 0 1.1652 -2.6024 -1.6195 C 0 0 0.6210 -3.7553 0.3387 C 0 0 1.4051 -1.4001 -1.0645 N 0 0 0.8474 -2.5462 1.0147 C 0 0 1.2222 -1.4404 0.2649 C 0 0 0.7788 -2.2254 2.3474 N 0 0 1.1183 -0.9561 2.4108 C 0 0 1.3658 -0.4211 1.1722 N 0 0 0.2436 -4.9072 1.0028 N 0 0 -2.9092 -2.5320 -0.9456 P 0 0 -2.1532 -1.1123 -0.8361 O 0 0 -2.3481 0.1157 0.1919 P 0 0 -1.4485 1.3118 -0.4130 O 0 0 -1.3977 1.9568 -1.8930 P 0 0 1.6174 2.7323 -0.5002 C 0 0 2 0 0 0 1.4794 1.3056 -0.4284 O 0 0 1.1973 3.2626 0.8711 C 0 0 2 0 0 0 1.8249 0.9329 0.9132 C 0 0 1 0 0 0 1.1887 2.0268 1.7665 C 0 0 1 0 0 0 0.9372 3.2673 -1.7542 C 0 0 -0.4807 3.2746 -1.7184 O 0 0 -0.5031 0.9127 -2.7429 O 0 0 -2.7481 2.2413 -2.4858 O 0 0 -3.8642 0.6068 -0.0838 O 0 0 -2.0658 -0.2162 1.6278 O 0 0 -2.2550 -3.2513 -2.2353 O 0 0 -2.8587 -3.3581 0.3073 O 0 0 -4.4067 -2.1718 -1.4332 O 0 0 1.9358 2.2557 2.9517 O 0 0 -0.0954 3.8484 0.8632 O 0 0 1.2860 -2.6578 -2.6959 H 0 0 1.1969 -0.3802 3.3224 H 0 0 0.0882 -5.7578 0.4793 H 0 0 0.1156 -4.9061 2.0056 H 0 0 2.6963 2.9066 -0.6148 H 0 0 1.8960 4.0363 1.2080 H 0 0 2.9180 0.9089 1.0106 H 0 0 0.1661 1.7675 2.0638 H 0 0 1.2626 2.7056 -2.6360 H 0 0 1.2453 4.3075 -1.9045 H 0 0 -0.9210 0.0884 -3.0711 H 0 0 -4.1271 0.8430 -0.9987 H 0 0 -2.2610 -2.7805 -3.0956 H 0 0 -4.5254 -1.6466 -2.2529 H 0 0 2.8449 2.4878 2.6964 H 0 0 -0.2992 4.1196 1.7746 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 250 > 7.59055 > -7.53574 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2003 -3.4259 -1.7751 N 0 0 2.2406 -2.1160 -2.1121 C 0 0 1.9878 -3.7590 -0.4697 C 0 0 2.0908 -1.0386 -1.3191 N 0 0 1.8219 -2.7045 0.4418 C 0 0 1.8759 -1.4064 -0.0459 C 0 0 1.6136 -2.7028 1.7986 N 0 0 1.5501 -1.4320 2.1322 C 0 0 1.6614 -0.6026 1.0449 N 0 0 1.9436 -5.0829 -0.0748 N 0 0 -4.6054 -0.2487 0.0496 P 0 0 -3.4769 -1.0446 -0.7846 O 0 0 -1.8702 -1.1357 -0.6771 P 0 0 -1.3554 0.3879 -0.8145 O 0 0 -1.3780 1.3924 -2.0792 P 0 0 0.9406 2.7448 0.0291 C 0 0 2 0 0 0 1.3098 1.3770 -0.1914 O 0 0 0.1858 2.7495 1.3562 C 0 0 2 0 0 0 1.6737 0.8499 1.0926 C 0 0 1 0 0 0 0.6793 1.4903 2.0645 C 0 0 1 0 0 0 0.2723 3.3222 -1.2126 C 0 0 -1.0382 2.8493 -1.4749 O 0 0 -0.0887 0.9483 -2.9469 O 0 0 -2.6705 1.3489 -2.8449 O 0 0 -1.6062 -1.4886 0.8773 O 0 0 -1.2420 -2.0952 -1.6454 O 0 0 -4.0614 1.2711 0.1128 O 0 0 -6.0010 -0.4006 -0.4803 O 0 0 -4.4084 -0.7765 1.5652 O 0 0 1.3236 1.8189 3.2880 O 0 0 -1.2198 2.6577 1.1758 O 0 0 2.4145 -1.9080 -3.1623 H 0 0 1.4198 -1.0595 3.1389 H 0 0 2.0673 -5.8139 -0.7619 H 0 0 1.7854 -5.3274 0.8934 H 0 0 1.8884 3.2829 0.1709 H 0 0 0.3832 3.6734 1.9099 H 0 0 2.7108 1.1358 1.3110 H 0 0 -0.1543 0.8200 2.3021 H 0 0 0.8917 3.1468 -2.0981 H 0 0 0.1878 4.4074 -1.0917 H 0 0 0.7822 0.8674 -2.5028 H 0 0 -1.9869 -0.9050 1.5674 H 0 0 -4.1756 1.8483 -0.6720 H 0 0 -5.0711 -0.5256 2.2434 H 0 0 2.0479 2.4373 3.0914 H 0 0 -1.6281 2.6426 2.0583 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 251 > 7.66998 > -7.45631 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6371 -3.8413 2.6703 N 0 0 3.5318 -2.8853 2.3264 C 0 0 1.3117 -3.5186 2.6951 C 0 0 3.3043 -1.6016 1.9878 N 0 0 0.9679 -2.1995 2.3605 C 0 0 1.9915 -1.3247 2.0261 C 0 0 -0.2496 -1.5679 2.2887 N 0 0 0.0252 -0.3375 1.9120 C 0 0 1.3696 -0.1378 1.7384 N 0 0 0.3579 -4.4607 3.0325 N 0 0 -4.0457 -1.9596 -2.2715 P 0 0 -3.8208 -0.7438 -3.3050 O 0 0 -2.5665 -0.2908 -4.2118 P 0 0 -1.8000 0.8387 -3.3530 O 0 0 -1.3026 0.9012 -1.8203 P 0 0 1.2823 2.7318 -0.2113 C 0 0 2 0 0 0 1.6071 1.3332 -0.0662 O 0 0 1.8231 3.4096 1.0439 C 0 0 2 0 0 0 2.0153 1.0804 1.2898 C 0 0 1 0 0 0 1.6758 2.3277 2.0944 C 0 0 1 0 0 0 -0.2263 2.8617 -0.4186 C 0 0 -0.5820 2.3438 -1.6987 O 0 0 -2.6807 1.0781 -0.9917 O 0 0 -0.4632 -0.2695 -1.3995 O 0 0 -1.5615 -1.5568 -4.1631 O 0 0 -2.9376 0.1460 -5.5997 O 0 0 -4.1133 -3.2826 -3.1972 O 0 0 -3.0330 -2.0434 -1.1661 O 0 0 -5.5656 -1.7824 -1.7531 O 0 0 2.5714 2.5187 3.1766 O 0 0 1.1226 4.5874 1.3890 O 0 0 4.5709 -3.1963 2.3229 H 0 0 -0.7080 0.4401 1.7483 H 0 0 0.6440 -5.4032 3.2591 H 0 0 -0.6241 -4.2191 3.0437 H 0 0 1.8006 3.0994 -1.1042 H 0 0 2.8796 3.6713 0.9054 H 0 0 3.0968 0.9022 1.2790 H 0 0 0.6602 2.3209 2.5048 H 0 0 -0.5316 3.9118 -0.4133 H 0 0 -0.7887 2.3388 0.3597 H 0 0 -3.2847 1.8133 -1.2292 H 0 0 -1.2648 -1.8948 -3.2913 H 0 0 -4.7608 -3.3127 -3.9331 H 0 0 -6.2918 -1.7487 -2.4112 H 0 0 3.4763 2.5420 2.8221 H 0 0 1.4669 4.8922 2.2458 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 252 > 7.89935 > -7.22694 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3565 -3.9287 1.0184 N 0 0 1.4137 -3.0443 -0.0043 C 0 0 1.6588 -3.4949 2.2757 C 0 0 1.7330 -1.7370 0.0309 N 0 0 2.0039 -2.1420 2.4206 C 0 0 2.0092 -1.3447 1.2854 C 0 0 2.3731 -1.4131 3.5224 N 0 0 2.6090 -0.2013 3.0669 C 0 0 2.3528 -0.0882 1.7247 N 0 0 1.6290 -4.3633 3.3510 N 0 0 -4.9571 -0.3912 -3.2284 P 0 0 -3.8985 -1.2634 -2.3780 O 0 0 -2.2967 -1.4056 -2.5173 P 0 0 -1.7033 -0.0221 -1.9389 O 0 0 -1.7223 0.6372 -0.4663 P 0 0 1.2446 2.4176 -0.4836 C 0 0 2 0 0 0 1.6207 1.0641 -0.1943 O 0 0 1.2147 3.0968 0.8767 C 0 0 2 0 0 0 2.5682 1.0884 0.8956 C 0 0 1 0 0 0 2.4075 2.4622 1.5736 C 0 0 1 0 0 0 -0.0101 2.4542 -1.3500 C 0 0 -1.2126 2.1569 -0.6584 O 0 0 -3.2995 0.8277 -0.1586 O 0 0 -1.0010 -0.1503 0.5876 O 0 0 -1.9128 -2.4950 -1.3862 O 0 0 -1.8228 -1.7559 -3.8979 O 0 0 -4.5267 1.1472 -2.9884 O 0 0 -5.0840 -0.7822 -4.6720 O 0 0 -6.3285 -0.5295 -2.3834 O 0 0 3.5803 3.2419 1.3465 O 0 0 0.0371 2.7645 1.5987 O 0 0 1.1681 -3.4435 -0.9824 H 0 0 2.9701 0.6195 3.6705 H 0 0 1.3760 -5.3309 3.2045 H 0 0 1.8575 -4.0407 4.2816 H 0 0 2.0650 2.8353 -1.0828 H 0 0 1.2775 4.1855 0.7842 H 0 0 3.5713 0.9663 0.4681 H 0 0 2.2659 2.4142 2.6553 H 0 0 0.0957 1.7707 -2.1988 H 0 0 -0.1308 3.4642 -1.7555 H 0 0 -3.8471 1.3342 -0.7956 H 0 0 -2.1902 -2.3353 -0.4591 H 0 0 -3.7734 1.5135 -3.4989 H 0 0 -6.3269 -0.2812 -1.4345 H 0 0 3.7219 3.3130 0.3875 H 0 0 0.0930 3.2000 2.4663 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 253 > 8.68462 > -6.44167 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4827 -2.4602 4.7563 N 0 0 2.5109 -1.1120 4.8757 C 0 0 2.3497 -3.0036 3.5122 C 0 0 2.4181 -0.1788 3.9094 N 0 0 2.2473 -2.1130 2.4322 C 0 0 2.2785 -0.7533 2.7043 C 0 0 2.1267 -2.3315 1.0828 N 0 0 2.0940 -1.1314 0.5443 C 0 0 2.1318 -0.1372 1.4869 N 0 0 2.3206 -4.3742 3.3358 N 0 0 -5.6231 -1.4708 -3.9436 P 0 0 -4.3585 -0.5550 -3.5419 O 0 0 -2.8043 -0.9273 -3.3212 P 0 0 -2.1402 0.4339 -2.7645 O 0 0 -0.6466 0.7469 -2.2359 P 0 0 1.1321 2.8332 -0.1536 C 0 0 2 0 0 0 1.7965 1.5612 -0.1255 O 0 0 0.2973 2.8556 1.1196 C 0 0 2 0 0 0 2.1537 1.2973 1.2457 C 0 0 1 0 0 0 1.1898 2.1256 2.1114 C 0 0 1 0 0 0 0.4283 3.0463 -1.4901 C 0 0 -0.7373 2.2574 -1.6728 O 0 0 -0.5448 -0.1585 -0.9018 O 0 0 0.4308 0.4898 -3.2491 O 0 0 -2.8257 -1.8993 -2.0294 O 0 0 -2.1231 -1.5086 -4.5257 O 0 0 -6.8819 -0.4583 -3.9399 O 0 0 -5.4598 -2.2527 -5.2141 O 0 0 -5.8772 -2.3823 -2.6328 O 0 0 1.9347 3.0628 2.8847 O 0 0 -0.9102 2.1230 0.9701 O 0 0 2.6227 -0.7342 5.8864 H 0 0 2.0438 -0.9331 -0.5175 H 0 0 2.3977 -4.9837 4.1385 H 0 0 2.2228 -4.7735 2.4122 H 0 0 1.9265 3.5882 -0.0762 H 0 0 0.0465 3.8795 1.4140 H 0 0 3.1975 1.6062 1.3843 H 0 0 0.6085 1.5191 2.8124 H 0 0 1.1186 2.8571 -2.3188 H 0 0 0.1094 4.0914 -1.5614 H 0 0 -1.2262 -0.0535 -0.2043 H 0 0 -3.2571 -1.5854 -1.2065 H 0 0 -7.0279 0.1184 -4.7197 H 0 0 -6.0072 -1.9403 -1.7669 H 0 0 2.4371 3.6309 2.2763 H 0 0 -1.3817 2.1598 1.8199 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 10 > 254 > 9.53389 > -5.5924 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7292 -3.9779 3.4645 N 0 0 -4.1838 -2.7044 3.3905 C 0 0 -2.4571 -4.2448 3.0494 C 0 0 -3.5428 -1.6054 2.9485 N 0 0 -1.7014 -3.1639 2.5686 C 0 0 -2.2988 -1.9119 2.5492 C 0 0 -0.4149 -3.0921 2.0902 N 0 0 -0.2314 -1.8240 1.7900 C 0 0 -1.3463 -1.0693 2.0420 N 0 0 -1.9473 -5.5284 3.1080 N 0 0 3.4866 -0.8118 -4.7566 P 0 0 2.0971 -0.1370 -5.2255 O 0 0 0.9057 0.5243 -4.3583 P 0 0 1.5975 1.8287 -3.7041 O 0 0 0.9915 2.9441 -2.7040 P 0 0 0.1175 1.7931 0.9375 C 0 0 3 0 0 0 -0.8087 0.7343 0.6303 O 0 0 -0.3849 2.4093 2.2312 C 0 0 3 0 0 0 -1.4909 0.3614 1.8418 C 0 0 3 0 0 0 -0.8903 1.1897 2.9703 C 0 0 3 0 0 0 0.1661 2.7736 -0.2238 C 0 0 0.7532 2.1123 -1.3390 O 0 0 2.2758 3.8698 -2.3750 O 0 0 -0.2010 3.6806 -3.2401 O 0 0 -0.0733 1.1414 -5.4867 O 0 0 0.2443 -0.4082 -3.3867 O 0 0 3.0178 -2.1252 -3.9385 O 0 0 4.4279 0.0885 -4.0124 O 0 0 4.0851 -1.4310 -6.1249 O 0 0 -1.8702 1.5528 3.9273 O 0 0 0.6522 3.0462 2.9528 O 0 0 -5.2012 -2.5508 3.7340 H 0 0 0.6815 -1.4017 1.3925 H 0 0 -2.5218 -6.2794 3.4661 H 0 0 -1.0056 -5.7230 2.7954 H 0 0 1.1059 1.3346 1.0715 H 0 0 -1.1954 3.1299 2.0677 H 0 0 -2.5570 0.5714 1.6962 H 0 0 -0.0738 0.6788 3.4949 H 0 0 0.7706 3.6505 0.0267 H 0 0 -0.8414 3.0943 -0.5084 H 0 0 2.1494 4.6879 -1.8489 H 0 0 -0.9308 1.5278 -5.2084 H 0 0 2.6938 -2.0192 -3.0189 H 0 0 4.5321 -0.8324 -6.7605 H 0 0 -2.2243 0.7311 4.3082 H 0 0 0.9860 3.7766 2.4051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 1 > 0 > -15.3631 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.9087 2.5999 2.8044 N 0 0 4.0148 1.5893 2.9202 C 0 0 4.5027 3.7731 2.2384 C 0 0 2.7209 1.5627 2.5467 N 0 0 3.1678 3.8487 1.8121 C 0 0 2.3626 2.7345 1.9989 C 0 0 2.4599 4.8611 1.2103 N 0 0 1.2503 4.3741 1.0330 C 0 0 1.1372 3.0931 1.5047 N 0 0 5.3793 4.8322 2.0960 N 0 0 -3.9017 8.9543 4.2576 P 0 0 -4.7465 8.7344 2.8998 O 0 0 -4.6476 7.5800 1.7743 P 0 0 -5.1009 6.2477 2.5658 O 0 0 -5.2898 4.7281 2.0503 P 0 0 -2.1303 2.9053 0.6373 C 0 0 3 0 0 0 -1.2040 3.0778 1.7253 O 0 0 -1.7754 1.5670 0.0150 C 0 0 3 0 0 0 -0.0491 2.2566 1.4719 C 0 0 3 0 0 0 -0.2662 1.5743 0.1270 C 0 0 3 0 0 0 -3.5526 2.9745 1.1696 C 0 0 -3.7905 4.3028 1.6228 O 0 0 -5.5522 3.9129 3.4219 O 0 0 -6.3430 4.5533 0.9960 O 0 0 -5.9074 7.8961 0.8123 O 0 0 -3.3224 7.4940 1.0762 O 0 0 -2.4074 9.2757 3.7310 O 0 0 -3.9870 7.8441 5.2628 O 0 0 -4.4151 10.3908 4.7929 O 0 0 0.2429 0.2519 0.1273 O 0 0 -2.1830 1.4855 -1.3374 O 0 0 4.3933 0.6806 3.3755 H 0 0 0.4262 4.9018 0.5724 H 0 0 6.3347 4.7371 2.4129 H 0 0 5.0740 5.7013 1.6791 H 0 0 -1.9641 3.7294 -0.0689 H 0 0 -2.2033 0.7200 0.5650 H 0 0 0.0284 1.5365 2.2948 H 0 0 0.1905 2.1149 -0.7110 H 0 0 -3.6894 2.2955 2.0173 H 0 0 -4.2763 2.7298 0.3861 H 0 0 -5.7814 2.9606 3.3712 H 0 0 -6.0199 7.3710 -0.0085 H 0 0 -1.8402 8.5325 3.4342 H 0 0 -5.2762 10.4432 5.2597 H 0 0 1.1995 0.3079 0.2928 H 0 0 -3.1523 1.5573 -1.3572 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 2 > 0.11999 > -15.24311 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8393 3.1868 -2.3996 N 0 0 0.9386 2.4299 -1.7298 C 0 0 3.0360 2.6293 -2.7436 C 0 0 1.0465 1.1484 -1.3304 N 0 0 3.2499 1.2930 -2.3707 C 0 0 2.2368 0.6387 -1.6839 C 0 0 4.3226 0.4559 -2.5629 N 0 0 3.9717 -0.6833 -2.0061 C 0 0 2.7185 -0.6228 -1.4551 N 0 0 3.9874 3.3604 -3.4302 N 0 0 -4.1717 0.8169 -0.8684 P 0 0 -4.1349 1.4667 0.6069 O 0 0 -2.9687 1.6624 1.7040 P 0 0 -2.2747 0.2107 1.7940 O 0 0 -2.7045 -1.1461 2.5535 P 0 0 0.1198 -1.6067 0.5148 C 0 0 3 0 0 0 1.5071 -1.2390 0.4648 O 0 0 -0.0432 -2.7520 -0.4735 C 0 0 3 0 0 0 2.0569 -1.7211 -0.7749 C 0 0 3 0 0 0 0.9130 -2.3376 -1.5709 C 0 0 3 0 0 0 -0.2685 -1.9598 1.9441 C 0 0 -1.6558 -2.2553 2.0147 O 0 0 -2.2443 -0.8888 4.0827 O 0 0 -4.1452 -1.5364 2.3962 O 0 0 -1.8602 2.5491 0.9302 O 0 0 -3.4143 2.2285 3.0199 O 0 0 -2.8951 1.4580 -1.6256 O 0 0 -5.4688 1.0019 -1.6011 O 0 0 -3.7440 -0.7274 -0.6675 O 0 0 1.3449 -3.4645 -2.3135 O 0 0 -1.3657 -2.8522 -0.9658 O 0 0 0.0056 2.9242 -1.4825 H 0 0 4.5793 -1.5775 -1.9718 H 0 0 4.8730 2.9441 -3.6838 H 0 0 3.7950 4.3204 -3.6820 H 0 0 -0.4742 -0.7471 0.1815 H 0 0 0.2478 -3.7193 -0.0468 H 0 0 2.8242 -2.4646 -0.5264 H 0 0 0.4365 -1.6349 -2.2649 H 0 0 0.2892 -2.8369 2.2900 H 0 0 -0.0094 -1.1426 2.6266 H 0 0 -2.8126 -0.3364 4.6606 H 0 0 -2.0108 3.5134 0.8319 H 0 0 -2.0057 1.3485 -1.2271 H 0 0 -4.4169 -1.3691 -0.3553 H 0 0 2.0127 -3.1555 -2.9493 H 0 0 -1.9495 -3.0139 -0.2051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 3 > 0.340769999999999 > -15.02233 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4455 2.8386 -1.6253 N 0 0 -2.5496 1.4942 -1.5049 C 0 0 -1.2028 3.3945 -1.7162 C 0 0 -1.5669 0.5756 -1.4620 N 0 0 -0.1065 2.5194 -1.6802 C 0 0 -0.3638 1.1617 -1.5589 C 0 0 1.2464 2.7508 -1.7486 N 0 0 1.8005 1.5589 -1.6865 C 0 0 0.8669 0.5627 -1.5773 N 0 0 -1.0463 4.7626 -1.8348 N 0 0 -1.5028 3.1422 2.1981 P 0 0 -1.3972 1.5366 2.0541 O 0 0 -0.3391 0.5037 2.7047 P 0 0 -0.7864 -0.9309 2.1066 O 0 0 -0.3940 -2.4216 2.5970 P 0 0 -0.2424 -2.5717 -0.7873 C 0 0 3 0 0 0 0.5160 -1.4214 -0.3762 O 0 0 0.3259 -2.9706 -2.1416 C 0 0 3 0 0 0 1.1626 -0.8565 -1.5280 C 0 0 3 0 0 0 0.6762 -1.6298 -2.7459 C 0 0 3 0 0 0 -0.1045 -3.6775 0.2500 C 0 0 -0.8762 -3.4102 1.4145 O 0 0 1.2229 -2.4234 2.5586 O 0 0 -0.9675 -2.7641 3.9432 O 0 0 1.0367 0.8218 1.9185 O 0 0 -0.2393 0.5544 4.2011 O 0 0 -2.9399 3.4935 1.5478 O 0 0 -0.3496 3.9224 1.6401 O 0 0 -1.7627 3.3679 3.7783 O 0 0 1.7007 -1.7678 -3.7157 O 0 0 -0.6294 -3.6480 -2.9368 O 0 0 -3.5605 1.1080 -1.4326 H 0 0 2.8629 1.3592 -1.7208 H 0 0 -1.8620 5.3593 -1.8549 H 0 0 -0.1245 5.1727 -1.8991 H 0 0 -1.2935 -2.2679 -0.8655 H 0 0 1.2187 -3.6016 -2.0528 H 0 0 2.2447 -0.9650 -1.3859 H 0 0 -0.1944 -1.1792 -3.2360 H 0 0 0.9398 -3.8421 0.5319 H 0 0 -0.4848 -4.6201 -0.1569 H 0 0 1.6829 -2.1103 1.7510 H 0 0 1.5571 1.6126 2.1749 H 0 0 -3.0215 3.5477 0.5723 H 0 0 -1.0030 3.3094 4.3959 H 0 0 1.9468 -0.8736 -4.0080 H 0 0 -0.8682 -4.4692 -2.4747 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 4 > 0.43493 > -14.92817 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7996 3.1974 -0.5607 N 0 0 5.8834 1.9985 0.0631 C 0 0 4.6137 3.5586 -1.1300 C 0 0 4.9284 1.0609 0.2173 N 0 0 3.5509 2.6489 -1.0250 C 0 0 3.7798 1.4562 -0.3537 C 0 0 2.2556 2.7088 -1.4793 N 0 0 1.7057 1.5788 -1.0905 C 0 0 2.5867 0.7873 -0.4007 N 0 0 4.4774 4.7717 -1.7779 N 0 0 -5.4396 2.2116 1.8564 P 0 0 -4.7338 0.7870 2.1383 O 0 0 -4.2641 -0.4030 1.1546 P 0 0 -3.6774 -1.5085 2.1758 O 0 0 -3.0785 -2.9867 1.9160 P 0 0 0.1536 -1.3734 0.4463 C 0 0 3 0 0 0 1.0876 -0.4060 0.9456 O 0 0 0.9975 -2.4454 -0.2249 C 0 0 3 0 0 0 2.3016 -0.5124 0.1785 C 0 0 3 0 0 0 2.0911 -1.6108 -0.8584 C 0 0 3 0 0 0 -0.7112 -1.8837 1.5873 C 0 0 -1.7239 -2.7329 1.0699 O 0 0 -2.5562 -3.4378 3.3788 O 0 0 -4.0467 -3.9416 1.2808 O 0 0 -5.6546 -1.0614 0.6586 O 0 0 -3.3255 0.0017 0.0567 O 0 0 -4.4483 2.9250 0.7983 O 0 0 -5.7301 3.0101 3.0931 O 0 0 -6.7350 1.8297 0.9691 O 0 0 3.2800 -2.3611 -1.0398 O 0 0 0.2725 -3.1606 -1.2066 O 0 0 6.8492 1.7639 0.4973 H 0 0 0.6825 1.2836 -1.2791 H 0 0 3.5972 5.0360 -2.1993 H 0 0 5.2667 5.4010 -1.8317 H 0 0 -0.4895 -0.8836 -0.2968 H 0 0 1.4197 -3.1593 0.4925 H 0 0 3.1103 -0.7566 0.8766 H 0 0 1.7847 -1.2228 -1.8371 H 0 0 -1.1575 -1.0368 2.1198 H 0 0 -0.1121 -2.4401 2.3163 H 0 0 -2.2740 -4.3673 3.5145 H 0 0 -6.1728 -0.6056 -0.0384 H 0 0 -4.6076 3.8622 0.5568 H 0 0 -7.3951 2.5269 0.7684 H 0 0 3.0647 -3.1119 -1.6191 H 0 0 -0.4727 -3.5965 -0.7591 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 5 > 0.501749999999999 > -14.86135 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 6.1539 -0.4345 N 0 0 3.2891 5.3231 -1.3757 C 0 0 2.0374 5.6216 0.5777 C 0 0 3.1666 3.9852 -1.4720 N 0 0 1.8489 4.2312 0.5694 C 0 0 2.4298 3.5038 -0.4587 C 0 0 1.1645 3.3990 1.4218 N 0 0 1.3227 2.1914 0.9225 C 0 0 2.0838 2.2002 -0.2154 N 0 0 1.4982 6.4293 1.5613 N 0 0 -5.2565 -3.8457 1.0598 P 0 0 -3.6601 -3.8622 1.2998 O 0 0 -2.6090 -2.7031 1.6950 P 0 0 -1.1837 -3.4619 1.6472 O 0 0 -0.4044 -4.2092 0.4453 P 0 0 1.6612 -1.1242 -0.8625 C 0 0 3 0 0 0 2.4688 -0.1236 -0.2224 O 0 0 0.6747 -0.3654 -1.7453 C 0 0 3 0 0 0 2.4617 1.0620 -1.0380 C 0 0 3 0 0 0 1.5074 0.8139 -2.2069 C 0 0 3 0 0 0 1.0578 -2.0347 0.1953 C 0 0 0.2432 -3.0136 -0.4313 O 0 0 0.8602 -4.8894 1.1907 O 0 0 -1.2495 -5.1740 -0.3346 O 0 0 -2.5751 -1.7525 0.3884 O 0 0 -2.8913 -1.9930 2.9860 O 0 0 -5.8350 -3.1477 2.3975 O 0 0 -5.8453 -5.1874 0.7371 O 0 0 -5.4620 -2.7167 -0.0779 O 0 0 2.2819 0.4421 -3.3442 O 0 0 -0.4307 0.1250 -0.9988 O 0 0 3.8720 5.8009 -2.1556 H 0 0 0.9081 1.2860 1.3442 H 0 0 0.9460 6.0319 2.3093 H 0 0 1.6570 7.4271 1.5317 H 0 0 2.3282 -1.7124 -1.5066 H 0 0 0.2985 -0.9834 -2.5668 H 0 0 3.4922 1.2340 -1.3704 H 0 0 0.9159 1.6965 -2.4722 H 0 0 0.4657 -1.4641 0.9188 H 0 0 1.8601 -2.5238 0.7585 H 0 0 1.4109 -5.5326 0.6956 H 0 0 -3.3104 -1.1195 0.2449 H 0 0 -6.8055 -3.1225 2.5375 H 0 0 -6.3524 -2.5982 -0.4721 H 0 0 1.6606 0.2351 -4.0631 H 0 0 -0.9853 -0.6375 -0.7616 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 6 > 0.52745 > -14.83565 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4889 4.4730 1.0312 N 0 0 -0.7363 3.8879 1.9928 C 0 0 -1.5817 3.8666 -0.1876 C 0 0 -0.0308 2.7421 1.9300 N 0 0 -0.8797 2.6636 -0.3583 C 0 0 -0.1503 2.1793 0.7175 C 0 0 -0.7680 1.8195 -1.4360 N 0 0 0.0089 0.8403 -1.0244 C 0 0 0.4068 1.0086 0.2751 N 0 0 -2.3406 4.4226 -1.2002 N 0 0 -3.8909 0.1845 0.4103 P 0 0 -2.7004 -0.8799 0.1915 O 0 0 -2.5790 -2.1657 -0.7754 P 0 0 -1.1056 -2.7421 -0.4803 O 0 0 -0.3224 -4.0628 -0.9669 P 0 0 2.2338 -1.8724 0.3305 C 0 0 3 0 0 0 0.9840 -1.2332 0.6437 O 0 0 3.2074 -0.7425 0.0111 C 0 0 3 0 0 0 1.2357 0.1148 1.0664 C 0 0 3 0 0 0 2.7353 0.3702 0.9256 C 0 0 3 0 0 0 2.0104 -2.8731 -0.7960 C 0 0 1.1607 -3.9215 -0.3327 O 0 0 -0.9911 -5.2432 -0.0874 O 0 0 -0.3542 -4.3022 -2.4488 O 0 0 -3.5610 -3.2520 -0.0916 O 0 0 -2.8629 -1.8887 -2.2228 O 0 0 -3.3824 1.0701 1.6637 O 0 0 -4.2514 0.9894 -0.8040 O 0 0 -5.1097 -0.6730 1.0335 O 0 0 3.3577 0.2100 2.1979 O 0 0 3.0788 -0.3316 -1.3440 O 0 0 -0.6980 4.4137 2.9407 H 0 0 0.3032 -0.0110 -1.6225 H 0 0 -2.8338 5.2896 -1.0371 H 0 0 -2.4102 3.9690 -2.1011 H 0 0 2.5420 -2.3948 1.2448 H 0 0 4.2432 -1.0527 0.1823 H 0 0 0.8968 0.1943 2.1057 H 0 0 2.9735 1.3723 0.5542 H 0 0 1.5516 -2.3962 -1.6687 H 0 0 2.9579 -3.3252 -1.1041 H 0 0 -1.0037 -5.1565 0.8894 H 0 0 -3.4299 -3.4801 0.8532 H 0 0 -3.1319 0.6146 2.4953 H 0 0 -5.6640 -1.2141 0.4319 H 0 0 3.0149 0.9105 2.7790 H 0 0 3.6831 0.4179 -1.4802 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 7 > 0.660039999999999 > -14.70306 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6123 0.8285 -1.8126 N 0 0 1.4543 0.1388 -1.9288 C 0 0 3.2465 0.8422 -0.6055 C 0 0 0.7999 -0.5688 -0.9898 N 0 0 2.6418 0.1331 0.4442 C 0 0 1.4500 -0.5284 0.1825 C 0 0 3.0161 -0.0425 1.7539 N 0 0 2.0703 -0.7891 2.2807 C 0 0 1.0952 -1.1102 1.3698 N 0 0 4.4315 1.5334 -0.4362 N 0 0 0.5676 3.5162 1.5594 P 0 0 -0.3853 2.4096 0.8696 O 0 0 -1.3968 2.5207 -0.3838 P 0 0 -2.1008 1.0701 -0.4151 O 0 0 -3.3160 0.4825 -1.2990 P 0 0 -1.8293 -2.4770 0.2419 C 0 0 3 0 0 0 -1.2060 -1.3955 0.9574 O 0 0 -0.7342 -3.5089 0.0369 C 0 0 3 0 0 0 -0.0725 -1.9160 1.6784 C 0 0 3 0 0 0 0.0261 -3.4040 1.3415 C 0 0 3 0 0 0 -2.4255 -1.9724 -1.0643 C 0 0 -3.4657 -1.0426 -0.7758 O 0 0 -4.6197 1.2078 -0.6757 O 0 0 -3.1629 0.6324 -2.7843 O 0 0 -2.5679 3.4920 0.1625 O 0 0 -0.7719 2.9461 -1.6793 O 0 0 1.6917 3.7966 0.4334 O 0 0 -0.1522 4.7323 2.0625 O 0 0 1.3600 2.6716 2.6857 O 0 0 1.3567 -3.8686 1.2283 O 0 0 -1.2834 -4.7990 -0.1541 O 0 0 0.9920 0.1615 -2.9096 H 0 0 2.0371 -1.1271 3.3076 H 0 0 4.8987 1.5443 0.4603 H 0 0 4.8339 2.0340 -1.2167 H 0 0 -2.6335 -2.8666 0.8796 H 0 0 -0.0908 -3.2731 -0.8183 H 0 0 -0.2776 -1.7816 2.7471 H 0 0 -0.4706 -3.9971 2.1196 H 0 0 -1.6653 -1.4924 -1.6882 H 0 0 -2.8645 -2.7971 -1.6340 H 0 0 -4.8076 2.1378 -0.9243 H 0 0 -2.4012 4.4577 0.2028 H 0 0 2.3497 4.5076 0.5865 H 0 0 1.9477 3.1476 3.3101 H 0 0 1.3207 -4.7961 0.9391 H 0 0 -0.5446 -5.4303 -0.1818 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 8 > 0.677159999999999 > -14.68594 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1834 -4.4290 3.4552 N 0 0 0.3045 -3.4451 3.7607 C 0 0 2.0410 -4.2405 2.4107 C 0 0 0.1374 -2.2494 3.1637 N 0 0 1.9476 -3.0230 1.7184 C 0 0 0.9973 -2.1059 2.1435 C 0 0 2.6496 -2.5283 0.6452 N 0 0 2.1396 -1.3357 0.4228 C 0 0 1.1324 -1.0355 1.3011 N 0 0 2.9580 -5.2145 2.0622 N 0 0 -2.5270 -1.3818 -1.5436 P 0 0 -3.1556 0.0491 -1.1415 O 0 0 -3.9515 1.1534 -2.0095 P 0 0 -2.9777 1.5068 -3.2433 O 0 0 -1.7625 2.5524 -3.4171 P 0 0 0.3912 1.9440 -0.1994 C 0 0 3 0 0 0 0.0189 0.5684 -0.0017 O 0 0 0.5396 2.5337 1.1929 C 0 0 3 0 0 0 0.3586 0.1908 1.3438 C 0 0 3 0 0 0 1.1090 1.3621 1.9622 C 0 0 3 0 0 0 -0.6756 2.6333 -1.0349 C 0 0 -0.6323 2.0998 -2.3544 O 0 0 -1.1197 2.1173 -4.8369 O 0 0 -2.1666 3.9970 -3.3491 O 0 0 -5.1384 0.3026 -2.7049 O 0 0 -4.4298 2.3420 -1.2272 O 0 0 -1.2399 -1.0060 -2.4466 O 0 0 -3.4827 -2.3319 -2.2048 O 0 0 -1.8722 -1.9452 -0.1789 O 0 0 0.8314 1.4862 3.3460 O 0 0 1.4306 3.6329 1.2090 O 0 0 -0.3523 -3.6491 4.5995 H 0 0 2.4596 -0.6527 -0.3524 H 0 0 2.9968 -6.0770 2.5882 H 0 0 3.5919 -5.0719 1.2876 H 0 0 1.3459 1.9501 -0.7408 H 0 0 -0.4193 2.8515 1.6202 H 0 0 -0.5783 -0.0209 1.8722 H 0 0 2.1963 1.2968 1.8352 H 0 0 -0.4911 3.7104 -1.0917 H 0 0 -1.6708 2.4587 -0.6166 H 0 0 -0.8417 1.1852 -4.9634 H 0 0 -4.9062 -0.4881 -3.2368 H 0 0 -0.5599 -0.4053 -2.0737 H 0 0 -2.4541 -2.3645 0.4900 H 0 0 1.1340 0.6695 3.7784 H 0 0 1.0496 4.3282 0.6463 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 9 > 0.8986 > -14.4645 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7369 0.9252 0.2879 N 0 0 4.2751 0.1378 1.2879 C 0 0 3.9406 1.1380 -0.7994 C 0 0 3.0915 -0.4986 1.3811 N 0 0 2.6830 0.5153 -0.8024 C 0 0 2.3409 -0.2623 0.2940 C 0 0 1.6635 0.5268 -1.7227 N 0 0 0.7193 -0.2240 -1.1966 C 0 0 1.0784 -0.7224 0.0273 N 0 0 4.3652 1.9375 -1.8438 N 0 0 0.5832 3.5915 0.5644 P 0 0 -0.5818 2.4823 0.4639 O 0 0 -2.0158 2.5001 -0.2750 P 0 0 -2.6338 1.0459 0.0308 O 0 0 -4.0679 0.3747 -0.2641 P 0 0 -1.8657 -2.3896 0.4666 C 0 0 3 0 0 0 -1.1017 -1.2021 0.7416 O 0 0 -0.8714 -3.3996 -0.0993 C 0 0 3 0 0 0 0.2786 -1.5557 0.9094 C 0 0 3 0 0 0 0.4073 -3.0530 0.6369 C 0 0 3 0 0 0 -3.0268 -2.0268 -0.4498 C 0 0 -3.9199 -1.1559 0.2429 O 0 0 -5.0329 1.0429 0.8479 O 0 0 -4.5546 0.5265 -1.6763 O 0 0 -2.9038 3.4952 0.6377 O 0 0 -1.9648 2.8635 -1.7302 O 0 0 1.6275 2.9502 1.6189 O 0 0 1.1982 3.9842 -0.7471 O 0 0 -0.0733 4.8143 1.3909 O 0 0 0.4241 -3.7532 1.8785 O 0 0 -0.6563 -3.2091 -1.4916 O 0 0 4.9500 0.0031 2.1263 H 0 0 -0.2381 -0.4287 -1.6554 H 0 0 5.2771 2.3714 -1.8026 H 0 0 3.7709 2.0966 -2.6461 H 0 0 -2.2452 -2.7335 1.4370 H 0 0 -1.2016 -4.4305 0.0643 H 0 0 0.5543 -1.2957 1.9378 H 0 0 1.3141 -3.3193 0.0835 H 0 0 -2.6753 -1.5317 -1.3613 H 0 0 -3.5892 -2.9215 -0.7333 H 0 0 -4.7799 0.9802 1.7934 H 0 0 -2.9797 3.3148 1.5988 H 0 0 1.3000 2.6722 2.5005 H 0 0 -0.6681 5.4373 0.9219 H 0 0 1.2338 -3.4906 2.3488 H 0 0 -1.4506 -3.5211 -1.9573 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 10 > 0.972009999999999 > -14.39109 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7982 3.9036 -1.5423 N 0 0 2.1756 3.5404 -0.3960 C 0 0 2.9516 2.9727 -2.5283 C 0 0 1.6577 2.3429 -0.0623 N 0 0 2.4429 1.6882 -2.2795 C 0 0 1.8243 1.4604 -1.0592 C 0 0 2.4387 0.5450 -3.0425 N 0 0 1.8340 -0.3596 -2.3017 C 0 0 1.4316 0.1490 -1.0959 N 0 0 3.5845 3.2943 -3.7146 N 0 0 -2.0901 2.4853 0.8762 P 0 0 -2.7711 1.0332 1.0292 O 0 0 -3.2735 0.1900 2.3090 P 0 0 -3.9224 -1.1391 1.6563 O 0 0 -3.3857 -2.1221 0.4928 P 0 0 0.1316 -2.8155 0.0637 C 0 0 3 0 0 0 -0.1095 -1.5656 -0.6077 O 0 0 0.8631 -2.4642 1.3512 C 0 0 3 0 0 0 0.7470 -0.5630 -0.0321 C 0 0 3 0 0 0 1.6962 -1.2789 0.9178 C 0 0 3 0 0 0 -1.1895 -3.5482 0.2662 C 0 0 -2.0431 -2.7792 1.1056 O 0 0 -4.4496 -3.3401 0.5140 O 0 0 -3.2287 -1.4604 -0.8462 O 0 0 -1.9033 -0.3529 2.9728 O 0 0 -4.1814 0.9254 3.2499 O 0 0 -0.8900 2.4846 1.9590 O 0 0 -1.6563 2.8319 -0.5185 O 0 0 -3.1590 3.5172 1.5113 O 0 0 2.0307 -0.4684 2.0310 O 0 0 1.6847 -3.5282 1.7949 O 0 0 2.0824 4.3195 0.3528 H 0 0 1.6641 -1.3886 -2.5883 H 0 0 3.9378 4.2309 -3.8558 H 0 0 3.6928 2.6023 -4.4436 H 0 0 0.7704 -3.4237 -0.5892 H 0 0 0.1903 -2.1828 2.1689 H 0 0 0.1065 0.1577 0.4887 H 0 0 2.6264 -1.6036 0.4357 H 0 0 -1.0251 -4.5160 0.7494 H 0 0 -1.6807 -3.7249 -0.6967 H 0 0 -4.6199 -3.8043 1.3609 H 0 0 -1.3780 0.2474 3.5429 H 0 0 -1.1019 2.3222 2.9024 H 0 0 -3.9229 3.8030 0.9665 H 0 0 2.4844 0.3217 1.6912 H 0 0 1.1044 -4.2825 1.9940 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 11 > 1.03679 > -14.32631 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8697 2.1491 -3.3909 N 0 0 3.1391 1.0122 -3.3106 C 0 0 3.9770 2.9384 -2.2831 C 0 0 2.4686 0.5157 -2.2539 N 0 0 3.3123 2.5087 -1.1242 C 0 0 2.5977 1.3210 -1.1883 C 0 0 3.2228 3.0596 0.1318 N 0 0 2.4696 2.2266 0.8175 C 0 0 2.0627 1.1593 0.0610 N 0 0 4.7125 4.1081 -2.3159 N 0 0 -2.4281 1.0213 2.8734 P 0 0 -3.6383 0.6316 1.8804 O 0 0 -4.8194 -0.4639 1.9833 P 0 0 -4.0484 -1.8814 1.9059 O 0 0 -3.3507 -2.6260 0.6537 P 0 0 0.1151 -1.5556 -0.7099 C 0 0 3 0 0 0 0.1689 -0.1466 -0.4242 O 0 0 0.8477 -2.2408 0.4332 C 0 0 3 0 0 0 1.2188 0.0794 0.5341 C 0 0 3 0 0 0 1.9479 -1.2431 0.7262 C 0 0 3 0 0 0 -1.3312 -1.9943 -0.8881 C 0 0 -2.0760 -1.7041 0.2883 O 0 0 -2.6887 -3.9401 1.3249 O 0 0 -4.2803 -2.9136 -0.4899 O 0 0 -5.2854 -0.3730 3.5284 O 0 0 -5.9239 -0.2860 0.9835 O 0 0 -1.5708 -0.3415 3.0039 O 0 0 -2.8668 1.6125 4.1816 O 0 0 -1.4814 1.9873 1.9902 O 0 0 2.4219 -1.3655 2.0557 O 0 0 1.3635 -3.4933 0.0235 O 0 0 3.0880 0.4238 -4.2202 H 0 0 2.1877 2.3449 1.8550 H 0 0 4.7947 4.6910 -1.4940 H 0 0 5.1768 4.3820 -3.1710 H 0 0 0.6432 -1.7242 -1.6571 H 0 0 0.2122 -2.3975 1.3119 H 0 0 0.7502 0.4162 1.4656 H 0 0 2.7981 -1.3685 0.0455 H 0 0 -1.3811 -3.0655 -1.1104 H 0 0 -1.7962 -1.4404 -1.7097 H 0 0 -2.0788 -3.8258 2.0845 H 0 0 -6.0812 -0.8706 3.8129 H 0 0 -1.2678 -0.7877 2.1853 H 0 0 -0.7382 2.4535 2.4287 H 0 0 2.7927 -2.2591 2.1525 H 0 0 1.9058 -3.8391 0.7527 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 12 > 1.06177 > -14.30133 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8599 3.8855 2.3668 N 0 0 0.3903 3.4641 2.6719 C 0 0 -1.5033 3.3152 1.3072 C 0 0 1.1342 2.5217 2.0614 N 0 0 -0.8125 2.3183 0.6009 C 0 0 0.4647 1.9866 1.0289 C 0 0 -1.1658 1.5645 -0.4929 N 0 0 -0.1256 0.7932 -0.7279 C 0 0 0.8854 1.0059 0.1714 N 0 0 -2.7792 3.7136 0.9549 N 0 0 6.4926 -7.2154 -1.2415 P 0 0 5.9639 -6.7151 -2.6819 O 0 0 4.4668 -6.5919 -3.2757 P 0 0 3.7786 -5.4905 -2.3197 O 0 0 2.3436 -4.7540 -2.3904 P 0 0 2.8780 -1.3923 -1.1947 C 0 0 3 0 0 0 1.9921 -1.0507 -0.1132 O 0 0 3.9576 -0.3249 -1.1908 C 0 0 3 0 0 0 2.1762 0.3424 0.2004 C 0 0 3 0 0 0 3.1653 0.9068 -0.8108 C 0 0 3 0 0 0 3.4252 -2.7956 -0.9837 C 0 0 2.3629 -3.7331 -1.1362 O 0 0 2.4707 -3.7963 -3.6877 O 0 0 1.1706 -5.6899 -2.4208 O 0 0 4.6917 -5.8031 -4.6685 O 0 0 3.7285 -7.8922 -3.3954 O 0 0 8.0921 -7.0033 -1.3321 O 0 0 6.0637 -8.6056 -0.8728 O 0 0 6.0169 -6.0691 -0.2073 O 0 0 3.9882 1.8920 -0.2109 O 0 0 4.5514 -0.2006 -2.4688 O 0 0 0.8533 3.9524 3.5225 H 0 0 -0.0507 0.0714 -1.5297 H 0 0 -3.2421 4.4375 1.4873 H 0 0 -3.2530 3.2896 0.1689 H 0 0 2.2896 -1.3614 -2.1206 H 0 0 4.7437 -0.5341 -0.4552 H 0 0 2.5570 0.3992 1.2270 H 0 0 2.6751 1.3553 -1.6833 H 0 0 3.8146 -2.9153 0.0325 H 0 0 4.2306 -3.0127 -1.6924 H 0 0 1.6697 -3.3343 -4.0145 H 0 0 3.9247 -5.6680 -5.2649 H 0 0 8.4397 -6.1189 -1.5750 H 0 0 6.1405 -6.2179 0.7543 H 0 0 4.6678 2.1398 -0.8605 H 0 0 5.1637 0.5538 -2.4347 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 13 > 1.06378 > -14.29932 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5508 -2.0795 3.1256 N 0 0 4.0737 -0.8884 2.6939 C 0 0 3.7481 -3.1789 3.0334 C 0 0 2.8698 -0.6072 2.1605 N 0 0 2.4677 -2.9923 2.4882 C 0 0 2.1128 -1.7126 2.0852 C 0 0 1.4366 -3.8728 2.2639 N 0 0 0.4740 -3.1454 1.7385 C 0 0 0.8352 -1.8301 1.6069 N 0 0 4.1897 -4.4162 3.4639 N 0 0 -3.5705 -0.2337 -1.4421 P 0 0 -3.8006 1.3579 -1.5515 O 0 0 -3.7822 2.3775 -2.8008 P 0 0 -2.3289 2.1847 -3.4763 O 0 0 -0.8690 2.6761 -2.9927 P 0 0 0.6239 1.3581 0.4060 C 0 0 3 0 0 0 0.7195 -0.0413 0.0825 O 0 0 -0.5944 1.4875 1.3075 C 0 0 3 0 0 0 -0.0166 -0.7837 1.0724 C 0 0 3 0 0 0 -0.5003 0.2132 2.1188 C 0 0 3 0 0 0 0.5751 2.1840 -0.8718 C 0 0 -0.6277 1.9214 -1.5838 O 0 0 0.1309 1.9190 -4.0139 O 0 0 -0.7036 4.1680 -2.9532 O 0 0 -4.7847 1.7035 -3.8747 O 0 0 -4.1186 3.7981 -2.4513 O 0 0 -3.7182 -0.5315 0.1401 O 0 0 -2.2887 -0.7360 -2.0400 O 0 0 -4.9044 -0.8996 -2.0642 O 0 0 -1.7672 -0.1494 2.6388 O 0 0 -0.5155 2.6292 2.1395 O 0 0 4.7538 -0.0491 2.7917 H 0 0 -0.4975 -3.5139 1.4380 H 0 0 5.1182 -4.5089 3.8530 H 0 0 3.5922 -5.2290 3.3956 H 0 0 1.5358 1.6326 0.9514 H 0 0 -1.5404 1.5219 0.7552 H 0 0 -0.8548 -1.2719 0.5613 H 0 0 0.1910 0.3327 2.9613 H 0 0 1.4199 1.9266 -1.5192 H 0 0 0.6174 3.2520 -0.6361 H 0 0 0.0644 0.9447 -4.1050 H 0 0 -4.6034 0.7932 -4.1899 H 0 0 -4.5350 -0.2454 0.6016 H 0 0 -4.9818 -0.9965 -3.0368 H 0 0 -1.6681 -1.0156 3.0694 H 0 0 -0.5078 3.4116 1.5623 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 14 > 1.13477 > -14.22833 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7042 4.7033 -1.8943 N 0 0 1.6468 3.7813 -1.5861 C 0 0 -0.5926 4.2979 -2.0202 C 0 0 1.4948 2.4602 -1.3736 N 0 0 -0.8592 2.9350 -1.8171 C 0 0 0.2074 2.1047 -1.5045 C 0 0 -2.0307 2.2180 -1.8683 N 0 0 -1.6858 0.9789 -1.5907 C 0 0 -0.3415 0.8597 -1.3569 N 0 0 -1.5904 5.2015 -2.3339 N 0 0 -1.0678 1.0027 3.1126 P 0 0 0.4277 0.7913 3.6799 O 0 0 1.8068 0.3355 2.9754 P 0 0 1.4163 -1.0169 2.1890 O 0 0 1.1597 -2.5227 2.7054 P 0 0 -0.5365 -2.4222 -0.4103 C 0 0 3 0 0 0 -0.3885 -1.0526 -0.0013 O 0 0 0.5412 -2.6573 -1.4582 C 0 0 3 0 0 0 0.3690 -0.3536 -1.0054 C 0 0 3 0 0 0 0.5640 -1.3180 -2.1686 C 0 0 3 0 0 0 -0.4771 -3.3397 0.8049 C 0 0 0.8269 -3.3767 1.3737 O 0 0 2.6455 -3.0288 3.0984 O 0 0 0.1594 -2.6469 3.8180 O 0 0 1.9958 1.4177 1.7896 O 0 0 2.9771 0.2198 3.9069 O 0 0 -0.9332 2.1696 2.0038 O 0 0 -1.7345 -0.2490 2.6225 O 0 0 -1.8323 1.7329 4.3353 O 0 0 1.7925 -1.0953 -2.8384 O 0 0 0.2121 -3.7218 -2.3303 O 0 0 2.6597 4.1595 -1.4991 H 0 0 -2.3619 0.1359 -1.5443 H 0 0 -2.5506 4.8982 -2.4248 H 0 0 -1.3578 6.1754 -2.4719 H 0 0 -1.5352 -2.5170 -0.8559 H 0 0 1.5198 -2.8731 -1.0155 H 0 0 1.3240 -0.0638 -0.5534 H 0 0 -0.2372 -1.2517 -2.9137 H 0 0 -0.7297 -4.3634 0.5115 H 0 0 -1.1989 -3.0176 1.5625 H 0 0 3.3577 -2.9699 2.4267 H 0 0 2.8296 1.4152 1.2731 H 0 0 -1.7108 2.3874 1.4471 H 0 0 -1.4524 2.5576 4.7060 H 0 0 2.5117 -1.1606 -2.1874 H 0 0 -0.6482 -3.5267 -2.7391 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 15 > 1.19527 > -14.16783 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0524 -4.3382 2.9651 N 0 0 -3.6302 -3.1150 2.9068 C 0 0 -1.7509 -4.4674 2.5756 C 0 0 -3.0934 -1.9481 2.5020 N 0 0 -1.0962 -3.3057 2.1373 C 0 0 -1.8158 -2.1194 2.1284 C 0 0 0.1875 -3.0942 1.6934 N 0 0 0.2488 -1.8076 1.4229 C 0 0 -0.9421 -1.1747 1.6618 N 0 0 -1.1180 -5.6958 2.6182 N 0 0 -0.0175 -0.8191 -3.4503 P 0 0 1.4710 -0.2402 -3.2214 O 0 0 2.3776 0.7319 -4.1380 P 0 0 1.5807 2.1341 -4.1718 O 0 0 1.1275 3.1725 -3.0225 P 0 0 0.1804 1.8175 0.4926 C 0 0 3 0 0 0 -0.6503 0.6705 0.2333 O 0 0 -0.3072 2.3801 1.8164 C 0 0 3 0 0 0 -1.2253 0.2370 1.4808 C 0 0 3 0 0 0 -0.6415 1.1167 2.5792 C 0 0 3 0 0 0 0.0663 2.8076 -0.6551 C 0 0 0.6366 2.2153 -1.8160 O 0 0 2.5294 3.7702 -2.4800 O 0 0 0.1330 4.2069 -3.4620 O 0 0 3.6652 1.0338 -3.2086 O 0 0 2.7101 0.1749 -5.4917 O 0 0 0.1522 -1.8504 -4.6837 O 0 0 -1.0777 0.2220 -3.6633 O 0 0 -0.2834 -1.7902 -2.1874 O 0 0 -1.6010 1.3596 3.5929 O 0 0 0.6828 3.1527 2.4676 O 0 0 -4.6645 -3.0712 3.2309 H 0 0 1.1219 -1.2869 1.0537 H 0 0 -1.6267 -6.5096 2.9362 H 0 0 -0.1537 -5.7888 2.3285 H 0 0 1.2156 1.4599 0.5633 H 0 0 -1.2004 3.0045 1.6939 H 0 0 -2.3121 0.3527 1.3965 H 0 0 0.2475 0.6796 3.0488 H 0 0 0.5971 3.7359 -0.4202 H 0 0 -0.9809 3.0353 -0.8787 H 0 0 2.9844 4.4603 -3.0082 H 0 0 3.5256 1.3933 -2.3067 H 0 0 0.8146 -2.5702 -4.6127 H 0 0 -0.5664 -1.3914 -1.3375 H 0 0 -1.2223 2.0191 4.1989 H 0 0 1.4798 2.6052 2.5687 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 16 > 1.25111 > -14.11199 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7193 3.3853 -1.3619 N 0 0 0.9103 2.3014 -1.4126 C 0 0 2.9950 3.2287 -0.9046 C 0 0 1.1810 1.0306 -1.0587 N 0 0 3.3830 1.9355 -0.5203 C 0 0 2.4452 0.9178 -0.6222 C 0 0 4.5744 1.4487 -0.0385 N 0 0 4.3698 0.1615 0.1416 C 0 0 3.0951 -0.2102 -0.1966 N 0 0 3.8591 4.3053 -0.8335 N 0 0 -4.0397 3.2199 2.5349 P 0 0 -3.0247 1.9759 2.3786 O 0 0 -1.7786 1.7397 1.3810 P 0 0 -1.3108 0.2202 1.6540 O 0 0 -2.1522 -1.1493 1.8112 P 0 0 0.3302 -2.1927 0.0765 C 0 0 3 0 0 0 1.4178 -1.5419 0.7552 O 0 0 0.9668 -3.0240 -1.0269 C 0 0 3 0 0 0 2.5690 -1.5590 -0.1068 C 0 0 3 0 0 0 2.1346 -2.1555 -1.4399 C 0 0 3 0 0 0 -0.4619 -3.0388 1.0655 C 0 0 -1.0130 -2.2546 2.1176 O 0 0 -2.8696 -0.9726 3.2504 O 0 0 -3.0872 -1.4697 0.6822 O 0 0 -2.4686 1.6678 -0.0793 O 0 0 -0.6833 2.7587 1.5018 O 0 0 -4.9275 2.8197 3.8253 O 0 0 -4.8352 3.5679 1.3119 O 0 0 -3.1024 4.4120 3.0946 O 0 0 3.1802 -2.9265 -2.0073 O 0 0 0.0808 -3.2307 -2.1107 O 0 0 -0.0915 2.4830 -1.7858 H 0 0 5.1022 -0.5431 0.5116 H 0 0 3.5423 5.2208 -1.1228 H 0 0 4.8045 4.1863 -0.4952 H 0 0 -0.3110 -1.4097 -0.3445 H 0 0 1.3177 -4.0000 -0.6703 H 0 0 3.3327 -2.1789 0.3784 H 0 0 1.8345 -1.4030 -2.1772 H 0 0 0.1931 -3.7755 1.5422 H 0 0 -1.2719 -3.5807 0.5667 H 0 0 -3.6589 -0.3942 3.3179 H 0 0 -3.1904 1.0211 -0.2310 H 0 0 -5.6555 2.1715 3.7162 H 0 0 -2.5194 4.8900 2.4671 H 0 0 2.8168 -3.3804 -2.7868 H 0 0 -0.6853 -3.7251 -1.7733 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 17 > 1.51855 > -13.84455 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7302 1.3486 -1.9215 N 0 0 1.4497 0.9720 -1.7003 C 0 0 3.7307 0.4679 -1.6308 C 0 0 0.9889 -0.1941 -1.2111 N 0 0 3.3537 -0.7825 -1.1160 C 0 0 2.0002 -1.0313 -0.9365 C 0 0 4.1007 -1.8695 -0.7317 N 0 0 3.2224 -2.7591 -0.3223 C 0 0 1.9349 -2.2970 -0.4192 N 0 0 5.0546 0.8067 -1.8378 N 0 0 -1.3439 3.4222 4.3700 P 0 0 -0.5653 2.1874 3.6859 O 0 0 -0.3791 1.6889 2.1627 P 0 0 -1.8914 1.5278 1.6225 O 0 0 -2.4761 1.2761 0.1394 P 0 0 -1.4858 -2.5254 0.2468 C 0 0 3 0 0 0 -0.1536 -2.1708 0.6514 O 0 0 -1.3488 -3.0370 -1.1856 C 0 0 3 0 0 0 0.7609 -3.0512 -0.0175 C 0 0 3 0 0 0 0.0122 -3.7126 -1.1769 C 0 0 3 0 0 0 -2.4137 -1.3424 0.4947 C 0 0 -2.0091 -0.2149 -0.2696 O 0 0 -4.0717 1.1568 0.3765 O 0 0 -2.0875 2.3327 -0.8549 O 0 0 0.1649 3.0030 1.3949 O 0 0 0.4888 0.4744 2.0152 O 0 0 -2.8459 3.3189 3.7812 O 0 0 -1.2686 3.4753 5.8676 O 0 0 -0.7482 4.7282 3.6265 O 0 0 -0.1630 -5.0974 -0.8873 O 0 0 -1.3492 -1.9936 -2.1483 O 0 0 0.6948 1.7095 -1.9503 H 0 0 3.4576 -3.7452 0.0547 H 0 0 5.2854 1.7175 -2.2103 H 0 0 5.7944 0.1543 -1.6157 H 0 0 -1.7959 -3.3564 0.8942 H 0 0 -2.1681 -3.7172 -1.4385 H 0 0 1.0935 -3.7889 0.7235 H 0 0 0.5356 -3.6343 -2.1358 H 0 0 -2.3887 -1.0741 1.5560 H 0 0 -3.4407 -1.6005 0.2190 H 0 0 -4.4107 0.5211 1.0419 H 0 0 0.4571 2.9205 0.4625 H 0 0 -3.4653 2.6691 4.1761 H 0 0 0.1264 5.0739 3.9053 H 0 0 0.7212 -5.5011 -0.8566 H 0 0 -0.6969 -1.3279 -1.8732 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 18 > 1.5345 > -13.8286 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5907 4.1364 -3.1610 N 0 0 -0.8841 2.9440 -3.7311 C 0 0 0.1660 4.1505 -2.0259 C 0 0 -0.5310 1.7085 -3.3281 N 0 0 0.5906 2.9105 -1.5249 C 0 0 0.2063 1.7662 -2.2082 C 0 0 1.3561 2.5859 -0.4331 N 0 0 1.4344 1.2728 -0.4497 C 0 0 0.7277 0.7231 -1.4865 N 0 0 0.4927 5.3419 -1.4060 N 0 0 -1.5827 1.9358 2.0705 P 0 0 -0.5719 0.6922 2.2506 O 0 0 0.6044 0.4093 3.3189 P 0 0 1.3067 -0.9226 2.7387 O 0 0 0.9663 -2.4861 2.9568 P 0 0 0.1350 -2.2247 -0.1006 C 0 0 3 0 0 0 1.1790 -1.4722 -0.7363 O 0 0 -0.8596 -2.4934 -1.2093 C 0 0 3 0 0 0 0.5870 -0.6935 -1.7992 C 0 0 3 0 0 0 -0.8669 -1.1582 -1.9223 C 0 0 3 0 0 0 0.7022 -3.4879 0.5302 C 0 0 1.5642 -3.1866 1.6254 O 0 0 2.0210 -2.9245 4.1018 O 0 0 -0.4671 -2.8007 3.2714 O 0 0 1.6832 1.5695 2.9976 O 0 0 0.1627 0.3360 4.7503 O 0 0 -2.5013 1.4926 0.8170 O 0 0 -0.9282 3.2789 1.9378 O 0 0 -2.5820 1.7918 3.3330 O 0 0 -1.2449 -1.3351 -3.2780 O 0 0 -2.1326 -2.8212 -0.6878 O 0 0 -1.4853 2.9921 -4.6325 H 0 0 1.9838 0.6787 0.2673 H 0 0 1.0513 5.3490 -0.5634 H 0 0 0.1649 6.2147 -1.7963 H 0 0 -0.3141 -1.5888 0.6705 H 0 0 -0.5295 -3.2999 -1.8752 H 0 0 1.1678 -0.8675 -2.7124 H 0 0 -1.5815 -0.4679 -1.4582 H 0 0 -0.0952 -4.1478 0.8869 H 0 0 1.3031 -4.0424 -0.1980 H 0 0 1.8392 -2.6741 5.0325 H 0 0 2.4743 1.6530 3.5711 H 0 0 -2.1410 1.5870 -0.0903 H 0 0 -3.2471 2.4947 3.4929 H 0 0 -1.1614 -0.4727 -3.7191 H 0 0 -2.7511 -2.8653 -1.4369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 19 > 1.57747 > -13.78563 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7819 4.9130 0.8262 N 0 0 3.5156 4.5539 0.5083 C 0 0 5.7530 3.9545 0.8305 C 0 0 3.0425 3.3361 0.1806 N 0 0 5.3635 2.6473 0.5005 C 0 0 4.0278 2.4251 0.1990 C 0 0 6.0805 1.4783 0.4090 N 0 0 5.2011 0.5642 0.0580 C 0 0 3.9415 1.0862 -0.0730 N 0 0 7.0601 4.2718 1.1478 N 0 0 -4.8350 -3.8028 -0.7143 P 0 0 -3.6820 -2.7022 -0.9686 O 0 0 -3.0124 -1.6200 0.0247 P 0 0 -2.0463 -2.5083 0.9660 O 0 0 -0.8176 -3.4985 0.6187 P 0 0 2.4965 -1.9289 -0.8027 C 0 0 3 0 0 0 2.7403 -0.9189 0.1933 O 0 0 1.8915 -1.2013 -1.9948 C 0 0 3 0 0 0 2.7395 0.3676 -0.4530 C 0 0 3 0 0 0 2.6359 0.1159 -1.9517 C 0 0 3 0 0 0 1.6185 -3.0242 -0.2129 C 0 0 0.3496 -2.4871 0.1417 O 0 0 -0.3299 -3.9894 2.0806 O 0 0 -1.1522 -4.6037 -0.3395 O 0 0 -1.9806 -0.8218 -0.9303 O 0 0 -3.9820 -0.7490 0.7677 O 0 0 -4.2233 -4.7969 0.4021 O 0 0 -6.1752 -3.2246 -0.3644 O 0 0 -4.8140 -4.6901 -2.0648 O 0 0 1.9228 1.1477 -2.6114 O 0 0 2.1375 -1.8857 -3.2089 O 0 0 2.7854 5.3559 0.5199 H 0 0 5.4202 -0.4807 -0.1146 H 0 0 7.3004 5.2257 1.3802 H 0 0 7.7783 3.5602 1.1503 H 0 0 3.4659 -2.3684 -1.0705 H 0 0 0.8122 -1.0390 -1.9002 H 0 0 1.8799 0.9271 -0.0658 H 0 0 3.6159 0.0286 -2.4356 H 0 0 2.0786 -3.4296 0.6939 H 0 0 1.4780 -3.8336 -0.9362 H 0 0 0.3654 -4.6784 2.1416 H 0 0 -2.3296 -0.1285 -1.5299 H 0 0 -4.8021 -5.4866 0.7911 H 0 0 -3.9674 -5.0930 -2.3529 H 0 0 1.0487 1.2298 -2.1936 H 0 0 1.6970 -2.7506 -3.1518 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 20 > 1.61551 > -13.74759 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8325 4.3025 3.1660 N 0 0 3.5543 3.1661 3.0193 C 0 0 1.5904 4.3666 2.6047 C 0 0 3.2190 2.0324 2.3738 N 0 0 1.1451 3.2336 1.9065 C 0 0 1.9924 2.1379 1.8393 C 0 0 -0.0271 2.9776 1.2384 N 0 0 0.1035 1.7526 0.7745 C 0 0 1.3048 1.1945 1.1199 N 0 0 0.8152 5.5044 2.7264 N 0 0 -2.5322 1.0006 3.7333 P 0 0 -2.9436 0.6657 2.2062 O 0 0 -4.3803 0.3569 1.5354 P 0 0 -4.0379 0.0340 -0.0071 O 0 0 -3.2282 -1.1349 -0.7662 P 0 0 0.4864 -1.9801 0.2115 C 0 0 3 0 0 0 0.9694 -0.7023 -0.2416 O 0 0 0.5897 -1.9558 1.7340 C 0 0 3 0 0 0 1.8061 -0.1289 0.7786 C 0 0 3 0 0 0 1.8234 -1.1051 1.9557 C 0 0 3 0 0 0 -0.8856 -2.2404 -0.3969 C 0 0 -1.8137 -1.2405 0.0062 O 0 0 -4.0092 -2.4847 -0.3369 O 0 0 -3.1223 -0.9342 -2.2509 O 0 0 -4.7890 -1.0823 2.1476 O 0 0 -5.4115 1.4311 1.7227 O 0 0 -3.5225 2.2139 4.1358 O 0 0 -1.0774 1.2897 3.9568 O 0 0 -3.1159 -0.2496 4.5750 O 0 0 2.9920 -1.9142 1.8454 O 0 0 -0.5131 -1.3137 2.3524 O 0 0 4.5337 3.1713 3.4853 H 0 0 -0.6419 1.2328 0.1895 H 0 0 -0.1049 5.5486 2.3095 H 0 0 1.1720 6.3003 3.2371 H 0 0 1.1885 -2.7275 -0.1802 H 0 0 0.6774 -2.9661 2.1462 H 0 0 2.8016 0.0174 0.3429 H 0 0 1.8457 -0.6068 2.9303 H 0 0 -1.2643 -3.2190 -0.0861 H 0 0 -0.8111 -2.2194 -1.4893 H 0 0 -4.1333 -2.6768 0.6169 H 0 0 -5.1607 -1.1218 3.0544 H 0 0 -3.3921 2.6656 4.9966 H 0 0 -2.6162 -1.0936 4.5752 H 0 0 2.9676 -2.5598 2.5722 H 0 0 -1.3027 -1.8552 2.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 21 > 1.63986 > -13.72324 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1508 1.9730 4.1728 N 0 0 1.1776 2.0760 3.2964 C 0 0 -0.6060 0.8378 4.1643 C 0 0 1.5877 1.1869 2.3718 N 0 0 -0.2595 -0.1548 3.2347 C 0 0 0.8178 0.0874 2.3970 C 0 0 -0.8074 -1.3844 2.9677 N 0 0 -0.0844 -1.8766 1.9833 C 0 0 0.9157 -1.0266 1.5990 N 0 0 -1.6679 0.6875 5.0362 N 0 0 -3.5454 0.8200 -0.6159 P 0 0 -2.8450 2.2394 -0.9315 O 0 0 -1.3401 2.6162 -1.3754 P 0 0 -1.1734 1.9689 -2.8432 O 0 0 0.0982 1.8858 -3.8333 P 0 0 1.6583 -1.0435 -1.7749 C 0 0 3 0 0 0 1.5162 -0.3312 -0.5336 O 0 0 1.4350 -2.5063 -1.4158 C 0 0 3 0 0 0 1.9005 -1.2015 0.5477 C 0 0 3 0 0 0 2.0793 -2.6052 -0.0457 C 0 0 3 0 0 0 0.6865 -0.4662 -2.7920 C 0 0 1.1227 0.8466 -3.1363 O 0 0 -0.4756 1.0897 -5.1192 O 0 0 0.7046 3.2193 -4.1635 O 0 0 -1.4220 4.2035 -1.6703 O 0 0 -0.2808 2.2241 -0.3877 O 0 0 -3.2967 -0.0461 -1.9584 O 0 0 -4.9788 0.8920 -0.1790 O 0 0 -2.5521 0.1256 0.4533 O 0 0 3.4739 -2.8574 -0.2226 O 0 0 0.0508 -2.8199 -1.3287 O 0 0 1.7444 2.9994 3.3468 H 0 0 -0.2573 -2.8381 1.5215 H 0 0 -1.8875 1.4278 5.6885 H 0 0 -2.2294 -0.1531 5.0249 H 0 0 2.6926 -0.8827 -2.1051 H 0 0 1.8861 -3.1714 -2.1585 H 0 0 2.8509 -0.8297 0.9507 H 0 0 1.6782 -3.4148 0.5690 H 0 0 -0.3247 -0.4063 -2.3785 H 0 0 0.6730 -1.0732 -3.7021 H 0 0 -0.9222 0.2265 -4.9882 H 0 0 -2.0933 4.5334 -2.3047 H 0 0 -3.8724 0.1115 -2.7367 H 0 0 -2.5995 0.4030 1.3927 H 0 0 3.8773 -2.8876 0.6619 H 0 0 -0.3824 -2.1477 -0.7766 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 22 > 1.66534 > -13.69776 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8475 -4.0791 2.0358 N 0 0 0.1621 -3.1213 1.3678 C 0 0 2.0081 -3.7356 2.6647 C 0 0 0.4640 -1.8170 1.2196 N 0 0 2.4113 -2.3942 2.5744 C 0 0 1.6075 -1.5194 1.8565 C 0 0 3.5059 -1.7385 3.0847 N 0 0 3.3709 -0.4911 2.6895 C 0 0 2.2332 -0.3053 1.9482 N 0 0 2.7444 -4.6777 3.3587 N 0 0 -3.2082 -1.8859 -1.1950 P 0 0 -3.7022 -0.8873 -2.3606 O 0 0 -2.9211 0.2042 -3.2550 P 0 0 -2.3011 1.2525 -2.1983 O 0 0 -2.9915 2.4223 -1.3279 P 0 0 -0.1735 1.5598 0.3186 C 0 0 3 0 0 0 0.3968 1.1182 1.5631 O 0 0 0.9898 2.0392 -0.5377 C 0 0 3 0 0 0 1.8151 0.9632 1.3822 C 0 0 3 0 0 0 2.0919 1.0953 -0.1082 C 0 0 3 0 0 0 -1.2194 2.6279 0.6052 C 0 0 -1.7677 3.1712 -0.5845 O 0 0 -3.4422 3.4949 -2.4525 O 0 0 -4.1093 1.9686 -0.4341 O 0 0 -1.6227 -0.5958 -3.7923 O 0 0 -3.7505 0.8290 -4.3391 O 0 0 -2.8616 -0.9092 0.0449 O 0 0 -2.0888 -2.8069 -1.5846 O 0 0 -4.5504 -2.6401 -0.7058 O 0 0 3.3655 1.6648 -0.3543 O 0 0 0.7249 1.9099 -1.9216 O 0 0 -0.7539 -3.4513 0.8904 H 0 0 4.0591 0.3142 2.9079 H 0 0 2.4200 -5.6341 3.4016 H 0 0 3.6044 -4.4201 3.8239 H 0 0 -0.6548 0.6979 -0.1572 H 0 0 1.2643 3.0802 -0.3288 H 0 0 2.3087 1.7569 1.9569 H 0 0 2.0296 0.1427 -0.6481 H 0 0 -0.7709 3.4507 1.1735 H 0 0 -2.0158 2.2252 1.2414 H 0 0 -2.7692 3.8305 -3.0820 H 0 0 -1.0262 -1.0241 -3.1419 H 0 0 -3.5486 -0.2867 0.3652 H 0 0 -4.8920 -3.3905 -1.2370 H 0 0 4.0318 1.0570 0.0092 H 0 0 -0.0447 2.4685 -2.1245 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 23 > 1.69396 > -13.66914 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.4171 -2.9562 4.7130 N 0 0 -4.1805 -1.6335 4.5460 C 0 0 -3.7652 -3.8452 3.9086 C 0 0 -3.3612 -1.0289 3.6645 N 0 0 -2.8859 -3.3156 2.9508 C 0 0 -2.7442 -1.9369 2.8926 C 0 0 -2.0882 -3.9220 2.0095 N 0 0 -1.4731 -2.9351 1.3931 C 0 0 -1.8422 -1.7127 1.8871 N 0 0 -3.9701 -5.2057 4.0433 N 0 0 4.0279 3.2794 -2.9626 P 0 0 3.8406 2.1467 -4.0969 O 0 0 2.8484 0.8766 -4.1832 P 0 0 1.3668 1.5144 -4.1887 O 0 0 -0.0902 0.8227 -4.1317 P 0 0 0.1286 0.0664 -0.2837 C 0 0 3 0 0 0 -1.1905 -0.4198 0.0290 O 0 0 0.6095 0.7866 0.9665 C 0 0 3 0 0 0 -1.3499 -0.4162 1.4601 C 0 0 3 0 0 0 0.0017 -0.0591 2.0635 C 0 0 3 0 0 0 0.0613 0.9755 -1.5023 C 0 0 -0.2045 0.1778 -2.6525 O 0 0 -1.1037 2.0829 -4.1070 O 0 0 -0.3540 -0.1460 -5.2487 O 0 0 3.0420 0.3500 -5.6988 O 0 0 3.0808 -0.1664 -3.1290 O 0 0 2.5939 4.0248 -2.9129 O 0 0 5.1878 4.2060 -3.1849 O 0 0 4.0770 2.4745 -1.5626 O 0 0 -0.1397 0.6927 3.2559 O 0 0 2.0218 0.8325 1.0450 O 0 0 -4.7245 -0.9740 5.2132 H 0 0 -0.7571 -3.0488 0.5904 H 0 0 -4.6095 -5.5500 4.7465 H 0 0 -3.4832 -5.8605 3.4464 H 0 0 0.7521 -0.8080 -0.5089 H 0 0 0.2341 1.8154 1.0186 H 0 0 -2.1179 0.3277 1.7020 H 0 0 0.6224 -0.9362 2.2816 H 0 0 1.0113 1.4995 -1.6387 H 0 0 -0.7466 1.7065 -1.3987 H 0 0 -0.9771 2.7859 -3.4356 H 0 0 2.9114 0.9796 -6.4395 H 0 0 1.7855 3.4907 -2.7624 H 0 0 4.9162 2.0444 -1.2933 H 0 0 -0.6175 0.1372 3.8951 H 0 0 2.3588 -0.0783 0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 24 > 1.73864 > -13.62446 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6386 0.5798 0.0346 N 0 0 4.0605 -0.3675 0.8100 C 0 0 4.0770 0.8684 -1.1748 C 0 0 2.9605 -1.1036 0.5609 N 0 0 2.9231 0.1534 -1.5312 C 0 0 2.4377 -0.7858 -0.6341 C 0 0 2.1339 0.1983 -2.6535 N 0 0 1.1895 -0.6951 -2.4454 C 0 0 1.3123 -1.3044 -1.2260 N 0 0 4.6315 1.8260 -2.0030 N 0 0 0.3285 1.7674 3.7768 P 0 0 -0.0732 2.7801 2.5840 O 0 0 -0.6260 2.4781 1.0976 P 0 0 -2.0724 1.8096 1.3621 O 0 0 -3.0646 1.0326 0.3501 P 0 0 -1.2555 -2.4349 0.9236 C 0 0 3 0 0 0 0.0698 -1.9345 0.6530 O 0 0 -1.6590 -3.2662 -0.2907 C 0 0 3 0 0 0 0.4767 -2.3489 -0.6642 C 0 0 3 0 0 0 -0.8145 -2.6790 -1.4018 C 0 0 3 0 0 0 -2.1519 -1.2529 1.2871 C 0 0 -2.3725 -0.4174 0.1569 O 0 0 -4.3698 0.7395 1.2590 O 0 0 -3.3476 1.7719 -0.9250 O 0 0 -0.9953 3.9437 0.5254 O 0 0 0.2905 1.6717 0.2272 O 0 0 1.0454 2.7358 4.8547 O 0 0 -0.8015 0.9474 4.3251 O 0 0 1.5601 0.9218 3.1606 O 0 0 -0.6055 -3.6103 -2.4492 O 0 0 -3.0374 -3.2018 -0.5980 O 0 0 4.5491 -0.5566 1.7597 H 0 0 0.4021 -0.9305 -3.1477 H 0 0 4.2138 2.0376 -2.8990 H 0 0 5.4638 2.3191 -1.7098 H 0 0 -1.1793 -3.0838 1.8038 H 0 0 -1.3994 -4.3208 -0.1359 H 0 0 1.1182 -3.2342 -0.5660 H 0 0 -1.3049 -1.7976 -1.8284 H 0 0 -3.1206 -1.6096 1.6508 H 0 0 -1.6766 -0.6601 2.0747 H 0 0 -5.1740 0.3783 0.8291 H 0 0 -0.2727 4.5197 0.1967 H 0 0 1.3043 2.3652 5.7251 H 0 0 1.3680 0.2033 2.5207 H 0 0 -0.1753 -4.3985 -2.0764 H 0 0 -3.5236 -3.5551 0.1664 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 25 > 1.78805 > -13.57505 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.8361 1.2241 -1.8062 N 0 0 4.2889 -0.0004 -1.6266 C 0 0 4.1903 2.3100 -1.2931 C 0 0 3.1508 -0.3288 -0.9865 N 0 0 2.9879 2.0754 -0.6074 C 0 0 2.5439 0.7644 -0.4989 C 0 0 2.1149 2.9362 0.0124 N 0 0 1.1597 2.1678 0.4879 C 0 0 1.3711 0.8423 0.2028 N 0 0 4.7081 3.5820 -1.4505 N 0 0 8.4983 -2.9518 -1.8188 P 0 0 6.9341 -3.1609 -2.1580 O 0 0 5.7272 -3.7694 -1.2769 P 0 0 4.4643 -3.7805 -2.2807 O 0 0 2.9697 -4.3643 -2.1064 P 0 0 0.4762 -2.5320 0.3409 C 0 0 3 0 0 0 0.4996 -1.2795 -0.3656 O 0 0 1.2410 -2.2693 1.6347 C 0 0 3 0 0 0 0.4782 -0.2277 0.6144 C 0 0 3 0 0 0 0.8393 -0.8440 1.9693 C 0 0 3 0 0 0 0.9847 -3.6448 -0.5653 C 0 0 2.3190 -3.3960 -0.9861 O 0 0 2.2372 -3.9044 -3.4732 O 0 0 2.8896 -5.8331 -1.8097 O 0 0 6.1131 -5.3329 -1.1344 O 0 0 5.4867 -3.0661 0.0270 O 0 0 8.4849 -1.7934 -0.6909 O 0 0 9.2400 -4.1970 -1.4325 O 0 0 9.0670 -2.1893 -3.1253 O 0 0 -0.3243 -0.8740 2.7926 O 0 0 2.6490 -2.3332 1.4628 O 0 0 4.8430 -0.8260 -2.0587 H 0 0 0.2969 2.5097 1.0437 H 0 0 5.5762 3.7098 -1.9525 H 0 0 4.2262 4.3856 -1.0710 H 0 0 -0.5760 -2.7346 0.5811 H 0 0 0.9663 -2.9909 2.4101 H 0 0 -0.5364 0.1896 0.6134 H 0 0 1.6189 -0.2940 2.5070 H 0 0 0.9534 -4.6055 -0.0415 H 0 0 0.3531 -3.7078 -1.4579 H 0 0 2.4119 -4.4078 -4.2966 H 0 0 6.2853 -5.8544 -1.9471 H 0 0 9.3288 -1.5455 -0.2569 H 0 0 9.2541 -2.7111 -3.9344 H 0 0 -0.5812 0.0478 2.9666 H 0 0 2.8861 -1.7932 0.6903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 26 > 1.8236 > -13.5395 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7774 -4.3399 1.6952 N 0 0 -2.6024 -3.2776 1.5389 C 0 0 -0.4305 -4.1244 1.7273 C 0 0 -2.2833 -1.9762 1.4014 N 0 0 0.0082 -2.7977 1.5939 C 0 0 -0.9523 -1.8090 1.4362 C 0 0 1.2693 -2.2507 1.5862 N 0 0 1.0808 -0.9576 1.4307 C 0 0 -0.2474 -0.6412 1.3242 N 0 0 0.4516 -5.1768 1.8853 N 0 0 -0.0844 -2.3585 -2.8227 P 0 0 -0.1471 -0.7467 -2.7902 O 0 0 0.9329 0.3635 -3.2432 P 0 0 0.1451 1.7677 -3.1339 O 0 0 0.6640 3.2938 -3.0444 P 0 0 0.3183 2.6579 0.5981 C 0 0 3 0 0 0 -0.0799 1.3625 0.1115 O 0 0 -0.5641 2.9317 1.8059 C 0 0 3 0 0 0 -0.8075 0.6855 1.1522 C 0 0 3 0 0 0 -0.7149 1.5499 2.4025 C 0 0 3 0 0 0 0.1403 3.6894 -0.5056 C 0 0 1.1323 3.4839 -1.5080 O 0 0 2.0598 3.2767 -3.8614 O 0 0 -0.3194 4.3168 -3.5364 O 0 0 1.9753 0.4051 -2.0084 O 0 0 1.5667 0.1117 -4.5804 O 0 0 1.2098 -2.7196 -1.9245 O 0 0 -0.0601 -2.9600 -4.1978 O 0 0 -1.3235 -2.8389 -1.9053 O 0 0 -1.8941 1.4647 3.1833 O 0 0 0.0367 3.8418 2.7080 O 0 0 -3.6623 -3.5073 1.5220 H 0 0 1.8625 -0.2115 1.3867 H 0 0 0.0955 -6.1184 1.9786 H 0 0 1.4492 -5.0144 1.9053 H 0 0 1.3774 2.5907 0.8764 H 0 0 -1.5417 3.3362 1.5173 H 0 0 -1.8427 0.5734 0.8093 H 0 0 0.1387 1.2989 3.0433 H 0 0 0.2732 4.7039 -0.1178 H 0 0 -0.8584 3.6105 -0.9494 H 0 0 2.7575 2.6399 -3.5975 H 0 0 1.6321 0.5744 -1.1058 H 0 0 1.2700 -2.3649 -1.0130 H 0 0 -2.2251 -2.8454 -2.2910 H 0 0 -1.9919 0.5386 3.4632 H 0 0 0.9040 3.4868 2.9671 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 27 > 1.86298 > -13.50012 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6069 -1.0636 -3.3723 N 0 0 -2.9116 0.1084 -2.7665 C 0 0 -1.8736 -1.9854 -2.6838 C 0 0 -2.5858 0.5256 -1.5281 N 0 0 -1.4882 -1.6492 -1.3773 C 0 0 -1.8716 -0.4113 -0.8848 C 0 0 -0.7632 -2.3366 -0.4368 N 0 0 -0.7038 -1.5335 0.6046 C 0 0 -1.3582 -0.3526 0.3868 N 0 0 -1.5295 -3.1932 -3.2611 N 0 0 1.2646 0.9286 -3.0032 P 0 0 1.6929 -0.4703 -2.3211 O 0 0 2.8182 -0.7996 -1.2101 P 0 0 2.2931 -0.0161 0.0987 O 0 0 2.9302 0.1386 1.5733 P 0 0 -0.0300 2.4489 2.0691 C 0 0 3 0 0 0 -0.4998 1.7517 0.8933 O 0 0 -0.8481 1.9163 3.2424 C 0 0 3 0 0 0 -1.4868 0.7804 1.2803 C 0 0 3 0 0 0 -1.2692 0.5385 2.7685 C 0 0 3 0 0 0 1.4787 2.2360 2.1778 C 0 0 1.7863 0.8744 2.4453 O 0 0 2.9229 -1.3717 2.1506 O 0 0 4.2762 0.8031 1.6063 O 0 0 2.5456 -2.3540 -0.8608 O 0 0 4.2236 -0.4823 -1.6280 O 0 0 2.5995 1.4017 -3.7817 O 0 0 0.7057 1.9406 -2.0464 O 0 0 0.2613 0.5084 -4.1967 O 0 0 -2.4366 0.0812 3.4213 O 0 0 -1.9956 2.7548 3.3896 O 0 0 -3.4950 0.8040 -3.3601 H 0 0 -0.1950 -1.7686 1.5277 H 0 0 -1.8223 -3.3968 -4.2069 H 0 0 -0.9822 -3.8719 -2.7492 H 0 0 -0.2206 3.5155 1.9027 H 0 0 -0.3135 1.9159 4.1966 H 0 0 -2.4823 1.2096 1.1072 H 0 0 -0.4604 -0.1689 2.9700 H 0 0 1.8883 2.8369 2.9956 H 0 0 1.9643 2.5458 1.2457 H 0 0 2.0808 -1.8737 2.1594 H 0 0 3.1687 -2.8219 -0.2650 H 0 0 3.0193 0.7858 -4.4193 H 0 0 -0.2259 1.2115 -4.6766 H 0 0 -2.6909 -0.7618 3.0085 H 0 0 -2.5645 2.3467 4.0646 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 28 > 1.97579 > -13.38731 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6710 0.2463 5.2011 N 0 0 0.6990 -0.2458 4.3970 C 0 0 2.8834 0.5491 4.6532 C 0 0 0.7460 -0.4956 3.0741 N 0 0 3.0369 0.3249 3.2761 C 0 0 1.9530 -0.1856 2.5760 C 0 0 4.1056 0.5231 2.4351 N 0 0 3.6814 0.1450 1.2485 C 0 0 2.3845 -0.2961 1.2817 N 0 0 3.9069 1.0549 5.4327 N 0 0 0.4637 3.7022 -0.1707 P 0 0 -0.3897 2.3343 -0.1765 O 0 0 -1.8430 1.9924 -0.7887 P 0 0 -1.6170 2.0903 -2.3841 O 0 0 -1.4405 0.9923 -3.5523 P 0 0 1.9309 -0.2930 -2.1145 C 0 0 3 0 0 0 1.5945 0.2800 -0.8402 O 0 0 1.7431 -1.7950 -1.9609 C 0 0 3 0 0 0 1.6070 -0.7609 0.1504 C 0 0 3 0 0 0 2.1587 -2.0118 -0.5208 C 0 0 3 0 0 0 1.0780 0.3573 -3.1959 C 0 0 -0.2864 -0.0100 -3.0302 O 0 0 -2.7861 0.1016 -3.4357 O 0 0 -1.2103 1.5702 -4.9192 O 0 0 -1.9972 0.4079 -0.5060 O 0 0 -2.9667 2.8373 -0.2651 O 0 0 1.8621 3.2764 0.5195 O 0 0 -0.2141 4.8687 0.4870 O 0 0 0.8721 3.9481 -1.7140 O 0 0 1.5626 -3.1756 0.0252 O 0 0 2.5749 -2.4994 -2.8639 O 0 0 -0.2437 -0.4677 4.8856 H 0 0 4.2636 0.1705 0.3374 H 0 0 3.7566 1.2016 6.4216 H 0 0 4.8046 1.2784 5.0248 H 0 0 2.9832 -0.0515 -2.3118 H 0 0 0.7076 -2.1161 -2.1198 H 0 0 0.5740 -0.9090 0.4857 H 0 0 3.2465 -2.1092 -0.4284 H 0 0 1.3987 0.0282 -4.1890 H 0 0 1.1645 1.4472 -3.1366 H 0 0 -3.0086 -0.3087 -2.5730 H 0 0 -2.2347 0.1084 0.3972 H 0 0 2.3725 2.5339 0.1325 H 0 0 0.2077 4.3321 -2.3248 H 0 0 1.8624 -3.9339 -0.5045 H 0 0 2.5014 -3.4455 -2.6524 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 29 > 1.98187 > -13.38123 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5056 1.9910 -1.2001 N 0 0 1.2244 1.5894 -1.0305 C 0 0 3.5013 1.0658 -1.0883 C 0 0 0.7582 0.3584 -0.7477 N 0 0 3.1193 -0.2547 -0.8041 C 0 0 1.7664 -0.5219 -0.6494 C 0 0 3.8600 -1.4005 -0.6429 N 0 0 2.9778 -2.3458 -0.4005 C 0 0 1.6942 -1.8641 -0.3891 N 0 0 4.8254 1.4265 -1.2549 N 0 0 0.3048 2.2341 3.0950 P 0 0 -1.1508 2.8294 2.7341 O 0 0 -1.9088 3.0584 1.3285 P 0 0 -2.0075 1.5905 0.6712 O 0 0 -2.7871 1.0398 -0.6296 P 0 0 -1.7035 -2.5141 0.5293 C 0 0 3 0 0 0 -0.3822 -1.9660 0.7272 O 0 0 -1.6498 -3.3860 -0.7326 C 0 0 3 0 0 0 0.5193 -2.6696 -0.1376 C 0 0 3 0 0 0 -0.3020 -3.0725 -1.3568 C 0 0 3 0 0 0 -2.6940 -1.3564 0.4670 C 0 0 -2.4295 -0.5378 -0.6649 O 0 0 -4.3440 1.0760 -0.1931 O 0 0 -2.4796 1.7667 -1.9060 O 0 0 -3.4290 3.3798 1.7752 O 0 0 -1.2894 4.1011 0.4445 O 0 0 0.2558 0.7189 2.5358 O 0 0 0.6700 2.3500 4.5464 O 0 0 1.3215 2.9841 2.0890 O 0 0 -0.4505 -2.0070 -2.2864 O 0 0 -1.6512 -4.7599 -0.3473 O 0 0 0.4743 2.3652 -1.1347 H 0 0 3.2077 -3.3881 -0.2256 H 0 0 5.5615 0.7383 -1.1744 H 0 0 5.0594 2.3880 -1.4611 H 0 0 -1.9332 -3.1184 1.4150 H 0 0 -2.4958 -3.2229 -1.4077 H 0 0 0.8430 -3.5634 0.4120 H 0 0 0.1499 -3.9185 -1.8840 H 0 0 -3.7184 -1.7326 0.3854 H 0 0 -2.6138 -0.7566 1.3794 H 0 0 -4.8235 1.9312 -0.2227 H 0 0 -3.8962 2.7424 2.3561 H 0 0 0.0087 0.5655 1.5991 H 0 0 2.2867 2.8627 2.2120 H 0 0 -0.8179 -1.2397 -1.8157 H 0 0 -2.5080 -4.9417 0.0756 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 30 > 2.13497 > -13.22813 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1143 2.4740 2.3042 N 0 0 -0.3386 1.3678 2.3735 C 0 0 -0.9585 3.3155 1.2430 C 0 0 0.6076 0.9481 1.5133 N 0 0 0.0137 2.9722 0.2903 C 0 0 0.7375 1.8035 0.4874 C 0 0 0.4122 3.6017 -0.8632 N 0 0 1.3623 2.8383 -1.3560 C 0 0 1.5964 1.7323 -0.5768 N 0 0 -1.7315 4.4551 1.1240 N 0 0 -3.9944 0.5648 -0.5012 P 0 0 -3.7957 -0.9459 -1.0335 O 0 0 -2.4739 -1.8528 -1.2179 P 0 0 -1.8809 -2.0279 0.2721 O 0 0 -0.5714 -2.8031 0.8094 P 0 0 3.0216 -1.4426 -0.0798 C 0 0 3 0 0 0 2.9124 -0.0487 0.2772 O 0 0 2.9180 -1.5055 -1.6003 C 0 0 3 0 0 0 2.5867 0.7152 -0.8951 C 0 0 3 0 0 0 2.1094 -0.2746 -1.9440 C 0 0 3 0 0 0 1.9838 -2.2411 0.7094 C 0 0 0.6674 -1.9041 0.2925 O 0 0 -0.6142 -2.5336 2.4033 O 0 0 -0.5097 -4.2536 0.4268 O 0 0 -3.0691 -3.3158 -1.5627 O 0 0 -1.4958 -1.3290 -2.2282 O 0 0 -2.8990 1.4192 -1.3268 O 0 0 -5.4016 1.0748 -0.6147 O 0 0 -3.4131 0.5495 1.0053 O 0 0 2.4054 0.1896 -3.2501 O 0 0 2.3090 -2.6940 -2.0648 O 0 0 -0.5038 0.7357 3.2391 H 0 0 1.9119 3.0297 -2.2677 H 0 0 -1.6145 5.0780 0.3363 H 0 0 -2.4211 4.6676 1.8318 H 0 0 4.0156 -1.7790 0.2371 H 0 0 3.9178 -1.4427 -2.0477 H 0 0 3.4937 1.2458 -1.2114 H 0 0 1.0329 -0.4631 -1.8855 H 0 0 2.0670 -2.0116 1.7768 H 0 0 2.1422 -3.3150 0.5665 H 0 0 -0.6780 -1.6101 2.7259 H 0 0 -3.7183 -3.7195 -0.9483 H 0 0 -1.9591 1.1401 -1.2980 H 0 0 -3.5431 1.3398 1.5716 H 0 0 2.1561 -0.5135 -3.8737 H 0 0 2.2122 -2.6174 -3.0292 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 31 > 2.17349 > -13.18961 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0151 3.9593 -1.2465 N 0 0 -0.0025 2.8880 -0.4195 C 0 0 -0.0624 3.7489 -2.5924 C 0 0 -0.0895 1.5823 -0.7360 N 0 0 -0.1541 2.4176 -3.0280 C 0 0 -0.1594 1.4178 -2.0657 C 0 0 -0.2470 1.8764 -4.2879 N 0 0 -0.3077 0.5759 -4.0977 C 0 0 -0.2527 0.2465 -2.7688 N 0 0 -0.0504 4.8109 -3.4771 N 0 0 -1.7407 1.3946 3.1531 P 0 0 -0.6367 0.2309 2.9982 O 0 0 0.2876 -0.5285 4.0805 P 0 0 1.2568 -1.4348 3.1622 O 0 0 2.4519 -1.0669 2.1419 P 0 0 0.1723 -1.7895 -0.0673 C 0 0 3 0 0 0 0.7505 -1.2710 -1.2777 O 0 0 -1.1534 -2.4097 -0.4768 C 0 0 3 0 0 0 -0.3015 -1.1064 -2.2460 C 0 0 3 0 0 0 -1.6140 -1.4516 -1.5535 C 0 0 3 0 0 0 1.1296 -2.7807 0.5795 C 0 0 2.3613 -2.1782 0.9689 O 0 0 1.9602 0.2947 1.4206 O 0 0 3.8091 -0.9545 2.7742 O 0 0 1.2658 0.6320 4.6362 O 0 0 -0.4604 -1.2880 5.1360 O 0 0 -2.8809 0.7237 4.0811 O 0 0 -1.1993 2.6979 3.6634 O 0 0 -2.4400 1.4820 1.6996 O 0 0 -2.5179 -2.0886 -2.4397 O 0 0 -2.0740 -2.4451 0.5976 O 0 0 0.0617 3.1130 0.6397 H 0 0 -0.3915 -0.1687 -4.8778 H 0 0 0.0161 5.7553 -3.1228 H 0 0 -0.1078 4.6526 -4.4740 H 0 0 -0.0041 -0.9449 0.6046 H 0 0 -1.0394 -3.4238 -0.8785 H 0 0 -0.0912 -1.7890 -3.0784 H 0 0 -2.1199 -0.5816 -1.1181 H 0 0 1.3887 -3.5696 -0.1349 H 0 0 0.6782 -3.2611 1.4532 H 0 0 2.0786 1.1480 1.8893 H 0 0 0.9176 1.2696 5.2952 H 0 0 -3.2734 -0.1316 3.8049 H 0 0 -3.0708 2.2111 1.5197 H 0 0 -2.7130 -1.4616 -3.1569 H 0 0 -1.6958 -3.0127 1.2903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 32 > 2.23213 > -13.13097 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1401 -4.7820 1.5767 N 0 0 0.9829 -4.2161 1.1599 C 0 0 3.1842 -3.9697 1.9114 C 0 0 0.6879 -2.9099 1.0180 N 0 0 2.9799 -2.5856 1.7965 C 0 0 1.7398 -2.1472 1.3545 C 0 0 3.8079 -1.5174 2.0462 N 0 0 3.0896 -0.4524 1.7604 C 0 0 1.8293 -0.7813 1.3373 N 0 0 4.3846 -4.5024 2.3426 N 0 0 -4.0242 0.3775 -0.3978 P 0 0 -2.7190 -0.2717 -1.0895 O 0 0 -2.3573 -0.5057 -2.6460 P 0 0 -2.2685 0.9737 -3.2844 O 0 0 -1.2242 2.1890 -3.0950 P 0 0 0.7935 2.3704 0.2439 C 0 0 3 0 0 0 1.3253 1.0577 -0.0236 O 0 0 -0.2627 2.2023 1.3309 C 0 0 3 0 0 0 0.7850 0.1409 0.9406 C 0 0 3 0 0 0 0.2331 0.9845 2.0779 C 0 0 3 0 0 0 0.2520 2.9483 -1.0583 C 0 0 -0.7792 2.0998 -1.5469 O 0 0 0.0792 1.6894 -3.9126 O 0 0 -1.7496 3.5267 -3.5289 O 0 0 -0.8242 -1.0164 -2.5964 O 0 0 -3.2956 -1.4355 -3.3595 O 0 0 -3.7502 0.1966 1.1848 O 0 0 -5.3334 -0.1935 -0.8593 O 0 0 -3.8715 1.9694 -0.6257 O 0 0 -0.8347 0.3326 2.7413 O 0 0 -0.3153 3.3322 2.1838 O 0 0 0.1885 -4.9097 0.9070 H 0 0 3.4269 0.5722 1.8419 H 0 0 4.4890 -5.5057 2.4106 H 0 0 5.1576 -3.9001 2.5912 H 0 0 1.6211 2.9982 0.5953 H 0 0 -1.2680 2.0323 0.9313 H 0 0 -0.0076 -0.4345 0.4471 H 0 0 0.9884 1.2611 2.8226 H 0 0 1.0521 2.9991 -1.8043 H 0 0 -0.1589 3.9506 -0.9045 H 0 0 0.4654 0.8117 -3.7077 H 0 0 -0.1666 -0.4927 -2.0915 H 0 0 -2.9195 0.5464 1.5700 H 0 0 -4.1192 2.3489 -1.4953 H 0 0 -0.4800 -0.4837 3.1327 H 0 0 -0.5528 4.1005 1.6371 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 33 > 2.28616 > -13.07694 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3194 -0.4044 -3.2139 N 0 0 -4.6648 0.4945 -2.2621 C 0 0 -3.0995 -1.0103 -3.1324 C 0 0 -3.9542 0.9050 -1.1942 N 0 0 -2.2786 -0.6513 -2.0519 C 0 0 -2.7628 0.2883 -1.1533 C 0 0 -1.0220 -1.0690 -1.6837 N 0 0 -0.7476 -0.3999 -0.5840 C 0 0 -1.7671 0.4420 -0.2264 N 0 0 -2.7030 -1.9355 -4.0795 N 0 0 -0.9453 5.3736 8.7861 P 0 0 -0.0597 5.3401 7.4390 O 0 0 -0.4840 5.4592 5.8868 P 0 0 0.8749 5.1704 5.0663 O 0 0 1.8890 3.9141 5.0697 P 0 0 -0.0822 1.7214 2.4508 C 0 0 3 0 0 0 -0.5117 1.9278 1.0960 O 0 0 -1.3391 1.3877 3.2407 C 0 0 3 0 0 0 -1.8047 1.3165 0.9312 C 0 0 3 0 0 0 -2.1273 0.5861 2.2284 C 0 0 3 0 0 0 0.6495 2.9598 2.9474 C 0 0 1.1339 2.7346 4.2619 O 0 0 3.0804 4.3901 4.0844 O 0 0 2.3612 3.5140 6.4383 O 0 0 -1.3794 4.1374 5.6358 O 0 0 -1.1658 6.7465 5.5247 O 0 0 0.1598 5.3579 9.9661 O 0 0 -1.9750 4.2872 8.8956 O 0 0 -1.5420 6.8731 8.8559 O 0 0 -3.5131 0.6311 2.5206 O 0 0 -1.0579 0.6161 4.3926 O 0 0 -5.6457 0.9431 -2.3771 H 0 0 0.1652 -0.4866 -0.0104 H 0 0 -3.3236 -2.1659 -4.8434 H 0 0 -1.7989 -2.3837 -4.0169 H 0 0 0.6085 0.8679 2.4676 H 0 0 -1.8953 2.2828 3.5427 H 0 0 -2.5222 2.1185 0.7216 H 0 0 -1.8122 -0.4643 2.2243 H 0 0 -0.0133 3.8320 2.9355 H 0 0 1.4892 3.1813 2.2804 H 0 0 2.8599 4.7234 3.1890 H 0 0 -1.0026 3.2597 5.8581 H 0 0 0.8594 6.0454 9.9693 H 0 0 -2.3186 7.1001 8.3013 H 0 0 -3.9787 0.1819 1.7947 H 0 0 -0.4597 1.1371 4.9548 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 34 > 2.32348 > -13.03962 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3747 5.3763 -0.9205 N 0 0 1.4992 4.5673 -0.2787 C 0 0 3.2659 4.8178 -1.7892 C 0 0 1.3660 3.2301 -0.3689 N 0 0 3.2085 3.4258 -1.9574 C 0 0 2.2596 2.7208 -1.2314 C 0 0 3.9491 2.5737 -2.7381 N 0 0 3.4667 1.3754 -2.4883 C 0 0 2.4406 1.4075 -1.5818 N 0 0 4.1821 5.6009 -2.4660 N 0 0 6.7550 1.7668 -0.2041 P 0 0 6.6303 0.5408 -1.2467 O 0 0 7.6950 -0.0794 -2.2909 P 0 0 6.8565 -1.2352 -3.0468 O 0 0 6.0571 -2.5070 -2.4512 P 0 0 2.4696 -1.9285 -1.0256 C 0 0 3 0 0 0 2.6159 -0.6245 -0.4330 O 0 0 1.8238 -1.6987 -2.3852 C 0 0 3 0 0 0 1.6878 0.2784 -1.0668 C 0 0 3 0 0 0 0.8944 -0.5413 -2.0849 C 0 0 3 0 0 0 3.8224 -2.6252 -1.0791 C 0 0 4.7348 -1.8283 -1.8205 O 0 0 5.5005 -3.2496 -3.7752 O 0 0 6.8450 -3.3767 -1.5165 O 0 0 7.8367 1.0749 -3.4132 O 0 0 8.9875 -0.5281 -1.6755 O 0 0 6.7684 3.0766 -1.1498 O 0 0 7.8955 1.6640 0.7649 O 0 0 5.2923 1.8173 0.4822 O 0 0 0.5411 0.1712 -3.2532 O 0 0 1.1228 -2.8439 -2.8375 O 0 0 0.8140 5.0646 0.3993 H 0 0 3.8276 0.4615 -2.9360 H 0 0 4.8432 5.1835 -3.1070 H 0 0 4.1933 6.6005 -2.3157 H 0 0 1.8051 -2.5141 -0.3776 H 0 0 2.5460 -1.4296 -3.1617 H 0 0 1.0146 0.6556 -0.2894 H 0 0 -0.0312 -0.9162 -1.6302 H 0 0 4.2310 -2.7368 -0.0697 H 0 0 3.7308 -3.6147 -1.5386 H 0 0 6.1186 -3.7938 -4.3079 H 0 0 8.5101 0.9697 -4.1185 H 0 0 7.5950 3.3112 -1.6226 H 0 0 5.1397 2.4353 1.2283 H 0 0 -0.0034 0.9289 -2.9795 H 0 0 0.4707 -3.0908 -2.1600 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 35 > 2.34928 > -13.01382 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3911 3.5571 -2.3286 N 0 0 2.8440 2.3403 -2.0999 C 0 0 2.9357 4.6246 -1.6119 C 0 0 1.8724 2.0042 -1.2308 N 0 0 1.9154 4.3802 -0.6789 C 0 0 1.4497 3.0785 -0.5469 C 0 0 1.2521 5.2221 0.1805 N 0 0 0.4043 4.4511 0.8255 C 0 0 0.4856 3.1418 0.4228 N 0 0 3.4689 5.8858 -1.8028 N 0 0 -0.9734 -5.3836 2.3220 P 0 0 -2.3128 -5.1192 1.4639 O 0 0 -3.2954 -3.8401 1.4013 P 0 0 -2.5084 -2.7854 0.4665 O 0 0 -2.0902 -2.8136 -1.0924 P 0 0 -0.3843 -0.2228 0.5960 C 0 0 3 0 0 0 -0.5632 1.0695 -0.0136 O 0 0 0.6874 -0.0114 1.6589 C 0 0 3 0 0 0 -0.3118 2.0672 0.9906 C 0 0 3 0 0 0 0.3589 1.3736 2.1793 C 0 0 3 0 0 0 -0.0438 -1.2446 -0.4779 C 0 0 -1.1884 -1.4836 -1.2920 O 0 0 -1.0315 -4.0323 -1.1963 O 0 0 -3.2415 -2.9144 -2.0507 O 0 0 -4.5089 -4.3463 0.4600 O 0 0 -3.7210 -3.2978 2.7340 O 0 0 -0.4132 -6.8008 1.7862 O 0 0 -1.1734 -5.3326 3.8095 O 0 0 0.1061 -4.3176 1.7701 O 0 0 -0.5823 1.2547 3.2430 O 0 0 1.9913 0.0140 1.0929 O 0 0 3.2441 1.5283 -2.6973 H 0 0 -0.2842 4.7789 1.5927 H 0 0 4.2087 6.0187 -2.4787 H 0 0 3.1374 6.6733 -1.2623 H 0 0 -1.3411 -0.4713 1.0710 H 0 0 0.6559 -0.7867 2.4314 H 0 0 -1.2818 2.5015 1.2619 H 0 0 1.2347 1.9090 2.5615 H 0 0 0.7405 -0.8700 -1.1433 H 0 0 0.2989 -2.1804 -0.0304 H 0 0 -1.3718 -4.9508 -1.2481 H 0 0 -5.2018 -4.9219 0.8488 H 0 0 -0.2336 -6.9089 0.8280 H 0 0 0.3181 -4.3141 0.8127 H 0 0 -0.8070 2.1554 3.5331 H 0 0 2.2149 -0.8936 0.8261 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 36 > 2.41934 > -12.94376 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1104 4.2644 2.5863 N 0 0 0.6483 3.1905 2.9093 C 0 0 -0.3606 4.5172 1.2691 C 0 0 1.2231 2.2890 2.0905 N 0 0 0.1953 3.6334 0.3313 C 0 0 0.9548 2.5750 0.8067 C 0 0 0.1308 3.6003 -1.0396 N 0 0 0.8274 2.5398 -1.3907 C 0 0 1.3579 1.8883 -0.3110 N 0 0 -1.1324 5.5995 0.8899 N 0 0 -2.6327 0.2847 0.1017 P 0 0 -2.4064 -1.2885 -0.1698 O 0 0 -2.8884 -2.6076 0.6228 P 0 0 -2.1585 -3.8093 -0.1689 O 0 0 -0.6754 -4.4417 -0.1239 P 0 0 1.7596 -1.5023 -0.9732 C 0 0 3 0 0 0 1.2746 -0.4325 -0.1422 O 0 0 2.3639 -0.8026 -2.1813 C 0 0 3 0 0 0 2.1675 0.6857 -0.3035 C 0 0 3 0 0 0 3.0221 0.4111 -1.5496 C 0 0 3 0 0 0 0.6252 -2.4689 -1.2735 C 0 0 0.3175 -3.1671 -0.0706 O 0 0 -0.5724 -5.0353 1.3782 O 0 0 -0.3768 -5.4444 -1.2004 O 0 0 -2.0942 -2.5242 2.0279 O 0 0 -4.3756 -2.7635 0.7479 O 0 0 -4.2121 0.4044 0.4216 O 0 0 -2.1566 1.1698 -1.0126 O 0 0 -1.9310 0.5657 1.5289 O 0 0 4.3406 0.0494 -1.1397 O 0 0 1.3386 -0.3905 -3.0752 O 0 0 0.8138 3.0368 3.9701 H 0 0 0.9699 2.2081 -2.4092 H 0 0 -1.3191 5.7824 -0.0867 H 0 0 -1.5162 6.2122 1.5965 H 0 0 2.5423 -2.0130 -0.3966 H 0 0 3.0568 -1.4578 -2.7187 H 0 0 2.8007 0.7328 0.5909 H 0 0 3.1133 1.2628 -2.2296 H 0 0 0.9314 -3.1922 -2.0356 H 0 0 -0.2756 -1.9465 -1.6071 H 0 0 -0.9968 -5.8971 1.5759 H 0 0 -2.4215 -1.9130 2.7216 H 0 0 -4.5961 -0.1501 1.1335 H 0 0 -1.8373 1.4925 1.8359 H 0 0 4.7322 0.8262 -0.7048 H 0 0 1.7650 0.0917 -3.8040 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 37 > 2.4248 > -12.9383 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8623 -2.8228 -1.6595 N 0 0 -0.3332 -2.2667 -0.5452 C 0 0 -1.8763 -2.1710 -2.2969 C 0 0 -0.6655 -1.1099 0.0579 N 0 0 -2.3019 -0.9533 -1.7436 C 0 0 -1.6646 -0.4998 -0.5965 C 0 0 -3.2794 -0.0720 -2.1359 N 0 0 -3.2392 0.8976 -1.2484 C 0 0 -2.2736 0.6887 -0.2968 N 0 0 -2.4493 -2.6978 -3.4390 N 0 0 1.5623 1.0763 -3.0438 P 0 0 3.0724 0.8658 -2.5244 O 0 0 3.7198 -0.0382 -1.3573 P 0 0 2.7735 0.1946 -0.0709 O 0 0 2.8780 -0.3776 1.4363 P 0 0 -0.2453 1.7208 2.3202 C 0 0 3 0 0 0 -0.5722 1.7778 0.9209 O 0 0 -1.2525 0.7400 2.8965 C 0 0 3 0 0 0 -1.9980 1.5987 0.7995 C 0 0 3 0 0 0 -2.5220 1.1292 2.1591 C 0 0 3 0 0 0 1.2200 1.3491 2.4996 C 0 0 1.4491 0.0080 2.0871 O 0 0 2.7648 -1.9785 1.2410 O 0 0 4.0788 0.0741 2.2145 O 0 0 3.3852 -1.5544 -1.8066 O 0 0 5.1775 0.2230 -1.1110 O 0 0 1.7382 2.0051 -4.3561 O 0 0 0.6156 1.6412 -2.0260 O 0 0 1.1149 -0.3476 -3.6599 O 0 0 -3.1479 2.2303 2.8163 O 0 0 -1.3564 0.8501 4.3000 O 0 0 0.4656 -2.8311 -0.0777 H 0 0 -3.8784 1.7702 -1.2443 H 0 0 -2.1138 -3.5777 -3.8065 H 0 0 -3.2004 -2.2123 -3.9104 H 0 0 -0.3937 2.7249 2.7391 H 0 0 -0.9877 -0.2921 2.6437 H 0 0 -2.4160 2.5737 0.5211 H 0 0 -3.2507 0.3140 2.1141 H 0 0 1.5107 1.4303 3.5515 H 0 0 1.8489 2.0221 1.9065 H 0 0 3.5528 -2.4742 0.9324 H 0 0 2.4521 -1.8106 -1.9630 H 0 0 2.3332 1.7016 -5.0743 H 0 0 0.7760 -1.0421 -3.0570 H 0 0 -3.9333 2.4703 2.2953 H 0 0 -2.1028 0.2942 4.5816 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 38 > 2.48837 > -12.87473 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8670 5.4170 1.0986 N 0 0 1.9493 4.7317 1.5370 C 0 0 -0.0352 4.7754 0.3016 C 0 0 2.2895 3.4507 1.2968 N 0 0 0.2291 3.4334 -0.0116 C 0 0 1.3783 2.8571 0.5099 C 0 0 -0.4640 2.5251 -0.7724 N 0 0 0.2416 1.4169 -0.7079 C 0 0 1.3714 1.5655 0.0522 N 0 0 -1.1583 5.4295 -0.1689 N 0 0 -3.7393 1.1299 0.0099 P 0 0 -3.0330 -0.3157 -0.1025 O 0 0 -2.6276 -1.4063 1.0149 P 0 0 -1.9786 -2.6315 0.1909 O 0 0 -1.0337 -2.7092 -1.1147 P 0 0 2.2741 -1.7459 0.8125 C 0 0 3 0 0 0 1.7653 -0.4463 1.1841 O 0 0 3.3187 -1.5095 -0.2773 C 0 0 3 0 0 0 2.3658 0.5502 0.3403 C 0 0 3 0 0 0 2.9108 -0.1809 -0.8775 C 0 0 3 0 0 0 1.0930 -2.6456 0.4520 C 0 0 0.3897 -2.0993 -0.6542 O 0 0 -0.7446 -4.2926 -1.2770 O 0 0 -1.6056 -2.0622 -2.3430 O 0 0 -1.3704 -0.7276 1.7693 O 0 0 -3.7472 -1.8078 1.9311 O 0 0 -5.1692 0.8442 0.7058 O 0 0 -3.8224 1.8900 -1.2819 O 0 0 -2.9081 1.8905 1.1694 O 0 0 4.0149 0.4988 -1.4507 O 0 0 3.3560 -2.5402 -1.2448 O 0 0 2.6330 5.2908 2.1666 H 0 0 -0.0225 0.4868 -1.1900 H 0 0 -1.3147 6.3966 0.0801 H 0 0 -1.8262 4.9496 -0.7570 H 0 0 2.7630 -2.1696 1.6974 H 0 0 4.3166 -1.4393 0.1730 H 0 0 3.1754 1.0236 0.9084 H 0 0 2.1694 -0.3259 -1.6696 H 0 0 0.4099 -2.7163 1.3037 H 0 0 1.4357 -3.6535 0.1984 H 0 0 -1.4189 -4.8534 -1.7160 H 0 0 -0.5986 -0.4358 1.2404 H 0 0 -5.9074 0.5102 0.1531 H 0 0 -2.8212 1.4641 2.0483 H 0 0 4.6900 0.6217 -0.7620 H 0 0 3.9807 -2.2674 -1.9384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 39 > 2.54128 > -12.82182 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2440 2.9475 -0.7079 N 0 0 2.4051 2.8008 0.3450 C 0 0 3.2685 1.9773 -1.6672 C 0 0 1.5485 1.7946 0.6049 N 0 0 2.4105 0.8814 -1.4899 C 0 0 1.6051 0.8647 -0.3613 C 0 0 2.1959 -0.2418 -2.2512 N 0 0 1.2818 -0.9290 -1.5989 C 0 0 0.8917 -0.3024 -0.4464 N 0 0 4.1068 2.0830 -2.7609 N 0 0 2.8516 -9.8275 1.1031 P 0 0 1.8452 -8.5828 0.9035 O 0 0 1.6469 -7.5558 -0.3247 P 0 0 0.5494 -6.4987 0.2038 O 0 0 -1.0137 -6.6826 0.5676 P 0 0 -1.0678 -2.8444 0.8369 C 0 0 3 0 0 0 -0.9367 -1.7485 -0.0790 O 0 0 0.2187 -2.8500 1.6567 C 0 0 3 0 0 0 -0.0919 -0.7530 0.5254 C 0 0 3 0 0 0 0.5311 -1.3717 1.7805 C 0 0 3 0 0 0 -1.3659 -4.1199 0.0661 C 0 0 -1.5019 -5.1977 0.9790 O 0 0 -1.7097 -6.9503 -0.8676 O 0 0 -1.2851 -7.7391 1.5987 O 0 0 3.0164 -6.6966 -0.3306 O 0 0 1.3121 -8.2030 -1.6366 O 0 0 4.3081 -9.1356 1.2099 O 0 0 2.7360 -10.8925 0.0518 O 0 0 2.5638 -10.3399 2.6079 O 0 0 -0.1319 -0.8558 2.9320 O 0 0 1.2779 -3.5092 0.9738 O 0 0 2.4276 3.6021 1.0757 H 0 0 0.8752 -1.8788 -1.9186 H 0 0 4.7072 2.8909 -2.8544 H 0 0 4.1222 1.3632 -3.4708 H 0 0 -1.9108 -2.6141 1.5017 H 0 0 0.0778 -3.3486 2.6206 H 0 0 -0.7248 0.1121 0.7570 H 0 0 1.6018 -1.1682 1.8870 H 0 0 -2.3043 -4.0129 -0.4892 H 0 0 -0.5880 -4.3235 -0.6782 H 0 0 -2.6513 -7.2238 -0.8930 H 0 0 3.2927 -6.2415 0.4931 H 0 0 4.4495 -8.4301 1.8764 H 0 0 2.9784 -11.1752 2.9117 H 0 0 0.0568 0.0975 2.9722 H 0 0 1.3739 -3.1087 0.0943 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 40 > 2.56037 > -12.80273 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3386 5.7268 -1.8984 N 0 0 0.0012 4.7964 -2.8218 C 0 0 -0.6719 5.3124 -0.6420 C 0 0 0.0649 3.4579 -2.6849 N 0 0 -0.6397 3.9311 -0.3953 C 0 0 -0.2724 3.0937 -1.4380 C 0 0 -0.9130 3.2002 0.7352 N 0 0 -0.7136 1.9461 0.3888 C 0 0 -0.3186 1.8262 -0.9162 N 0 0 -1.0222 6.2249 0.3350 N 0 0 2.5177 1.2742 3.0610 P 0 0 1.0531 0.6439 3.3162 O 0 0 0.4808 -0.2073 4.5648 P 0 0 -0.9481 -0.7476 4.0446 O 0 0 -1.3896 -1.8048 2.9081 P 0 0 0.1156 -1.5305 -0.6945 C 0 0 3 0 0 0 -0.7804 -0.4770 -1.0963 O 0 0 1.4562 -0.8528 -0.4575 C 0 0 3 0 0 0 0.0024 0.6072 -1.6395 C 0 0 3 0 0 0 1.4651 0.1644 -1.5778 C 0 0 3 0 0 0 -0.4570 -2.2723 0.5052 C 0 0 -0.4460 -1.4308 1.6507 O 0 0 -0.7846 -3.2083 3.4382 O 0 0 -2.8604 -1.8297 2.6102 O 0 0 1.4100 -1.5300 4.5849 O 0 0 0.4251 0.5390 5.8656 O 0 0 2.7245 2.2876 4.3033 O 0 0 3.6258 0.2805 2.8748 O 0 0 2.2975 2.2769 1.8134 O 0 0 2.3832 1.2094 -1.3303 O 0 0 2.5353 -1.7594 -0.5805 O 0 0 0.2569 5.1833 -3.8025 H 0 0 -0.8359 1.0974 1.0454 H 0 0 -1.0300 7.2117 0.1162 H 0 0 -1.2657 5.9169 1.2666 H 0 0 0.1832 -2.2370 -1.5322 H 0 0 1.5281 -0.3547 0.5148 H 0 0 -0.3158 0.7558 -2.6774 H 0 0 1.7566 -0.3225 -2.5175 H 0 0 0.1416 -3.1610 0.7275 H 0 0 -1.4877 -2.5784 0.2992 H 0 0 -1.2616 -3.6904 4.1468 H 0 0 2.3049 -1.4744 4.9826 H 0 0 2.9906 1.9224 5.1736 H 0 0 2.2790 1.9107 0.9040 H 0 0 2.3181 1.8357 -2.0713 H 0 0 2.4366 -2.4286 0.1179 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 41 > 2.58315 > -12.77995 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9083 1.4042 -3.5956 N 0 0 -2.4587 0.2080 -3.1489 C 0 0 -2.1730 2.5219 -3.3277 C 0 0 -1.3429 -0.0624 -2.4456 N 0 0 -0.9875 2.3479 -2.5967 C 0 0 -0.6517 1.0613 -2.2005 C 0 0 -0.0395 3.2476 -2.1717 N 0 0 0.8529 2.5254 -1.5289 C 0 0 0.5246 1.1955 -1.5135 N 0 0 -2.5902 3.7656 -3.7632 N 0 0 1.0239 1.7627 3.3942 P 0 0 -0.4757 1.2863 3.7518 O 0 0 -1.6514 0.6546 2.8460 P 0 0 -1.1158 -0.8089 2.4236 O 0 0 -1.8325 -1.9748 1.5630 P 0 0 0.6651 -2.0377 -0.3407 C 0 0 3 0 0 0 0.4136 -0.6459 -0.0649 O 0 0 2.0275 -2.0740 -1.0184 C 0 0 3 0 0 0 1.2982 0.1559 -0.8642 C 0 0 3 0 0 0 2.0088 -0.7896 -1.8207 C 0 0 3 0 0 0 0.6219 -2.8265 0.9646 C 0 0 -0.7058 -3.1194 1.3929 O 0 0 -2.8586 -2.6316 2.6277 O 0 0 -2.4837 -1.5118 0.2925 O 0 0 -2.8189 0.3359 3.9179 O 0 0 -2.0846 1.5157 1.6951 O 0 0 1.7264 0.4331 2.8043 O 0 0 1.7554 2.3984 4.5404 O 0 0 0.8590 2.7133 2.0987 O 0 0 3.3166 -0.3413 -2.1312 O 0 0 2.1649 -3.1973 -1.8683 O 0 0 -3.0822 -0.6460 -3.3906 H 0 0 1.7468 2.9090 -1.0560 H 0 0 -2.0441 4.5924 -3.5627 H 0 0 -3.4518 3.8493 -4.2852 H 0 0 -0.1214 -2.3941 -1.0172 H 0 0 2.8543 -2.0755 -0.2978 H 0 0 2.0029 0.6489 -0.1837 H 0 0 1.4713 -0.9249 -2.7662 H 0 0 1.1192 -3.7932 0.8382 H 0 0 1.1272 -2.2912 1.7742 H 0 0 -3.5177 -3.2838 2.3081 H 0 0 -2.6077 -0.2238 4.6951 H 0 0 1.2975 -0.0307 2.0549 H 0 0 1.6362 3.2185 1.7785 H 0 0 3.8084 -0.2336 -1.2994 H 0 0 2.0905 -3.9946 -1.3170 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 42 > 2.60178 > -12.76132 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8233 -0.0483 -3.4920 N 0 0 -0.2883 0.1591 -2.2657 C 0 0 -2.1778 -0.1687 -3.6034 C 0 0 -0.9177 0.2718 -1.0809 N 0 0 -2.9289 -0.0673 -2.4222 C 0 0 -2.2452 0.1495 -1.2346 C 0 0 -4.2819 -0.1451 -2.1945 N 0 0 -4.4197 0.0215 -0.8966 C 0 0 -3.2154 0.2073 -0.2707 N 0 0 -2.7714 -0.3816 -4.8332 N 0 0 -6.9400 4.5593 5.7757 P 0 0 -6.1004 3.3849 6.4953 O 0 0 -4.8730 2.4824 5.9635 P 0 0 -3.6314 3.5077 5.8461 O 0 0 -2.0855 3.2416 5.4644 P 0 0 -1.1771 1.1836 2.3310 C 0 0 3 0 0 0 -2.1727 1.5445 1.3552 O 0 0 -1.6943 -0.0751 3.0149 C 0 0 3 0 0 0 -3.0416 0.4158 1.1534 C 0 0 3 0 0 0 -2.4168 -0.7667 1.8803 C 0 0 3 0 0 0 -0.9414 2.3565 3.2732 C 0 0 -2.1487 2.6570 3.9613 O 0 0 -1.4867 4.7316 5.2780 O 0 0 -1.3426 2.3878 6.4510 O 0 0 -4.4927 1.5736 7.2452 O 0 0 -5.1632 1.7038 4.7133 O 0 0 -7.8763 5.1375 6.9603 O 0 0 -7.6924 4.1384 4.5471 O 0 0 -5.8729 5.7477 5.5332 O 0 0 -3.4034 -1.6529 2.3789 O 0 0 -0.6363 -0.8750 3.5092 O 0 0 0.7923 0.2458 -2.2354 H 0 0 -5.3590 0.0172 -0.3606 H 0 0 -2.1958 -0.4480 -5.6616 H 0 0 -3.7751 -0.4729 -4.9138 H 0 0 -0.2443 0.9765 1.7917 H 0 0 -2.3856 0.1328 3.8399 H 0 0 -4.0221 0.6746 1.5722 H 0 0 -1.7190 -1.3427 1.2611 H 0 0 -0.6551 3.2496 2.7090 H 0 0 -0.1477 2.1193 3.9886 H 0 0 -1.9344 5.3466 4.6588 H 0 0 -4.2887 2.0167 8.0961 H 0 0 -7.4534 5.4467 7.7896 H 0 0 -5.2545 5.6811 4.7748 H 0 0 -3.8925 -2.0037 1.6152 H 0 0 -0.1682 -0.3551 4.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 43 > 2.67561 > -12.68749 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.2375 -3.5630 2.6979 N 0 0 3.7968 -2.7761 1.6885 C 0 0 3.7639 -3.3398 3.9578 C 0 0 2.9174 -1.7580 1.7387 N 0 0 2.8422 -2.2940 4.1193 C 0 0 2.4764 -1.5721 2.9923 C 0 0 2.1923 -1.8155 5.2320 N 0 0 1.4446 -0.8263 4.7919 C 0 0 1.5750 -0.6445 3.4404 N 0 0 4.1830 -4.1194 5.0194 N 0 0 -5.7033 0.1407 -4.4389 P 0 0 -4.4196 0.6422 -3.6038 O 0 0 -4.0134 2.0794 -2.9945 P 0 0 -2.5353 1.8660 -2.3856 O 0 0 -1.1594 1.3370 -3.0422 P 0 0 0.6628 0.4679 0.3442 C 0 0 3 0 0 0 0.2887 -0.2833 1.5090 O 0 0 1.0806 1.8420 0.8497 C 0 0 3 0 0 0 0.8653 0.3536 2.6633 C 0 0 3 0 0 0 1.7468 1.4907 2.1622 C 0 0 3 0 0 0 -0.5016 0.4960 -0.6342 C 0 0 -0.1218 1.1914 -1.8110 O 0 0 -1.4955 -0.1846 -3.4746 O 0 0 -0.6524 2.1888 -4.1708 O 0 0 -3.7619 2.9974 -4.3010 O 0 0 -5.0052 2.6470 -2.0211 O 0 0 -6.9635 0.5985 -3.5353 O 0 0 -5.6967 -1.3205 -4.7817 O 0 0 -5.7864 1.1228 -5.7184 O 0 0 1.7230 2.5948 3.0500 O 0 0 1.9909 2.4807 -0.0251 O 0 0 4.2079 -2.9972 0.7095 H 0 0 0.7916 -0.2145 5.3996 H 0 0 4.8463 -4.8655 4.8604 H 0 0 3.8291 -3.9556 5.9523 H 0 0 1.5167 -0.0315 -0.1326 H 0 0 0.2242 2.5078 1.0133 H 0 0 0.0391 0.7263 3.2807 H 0 0 2.7926 1.1998 2.0086 H 0 0 -1.3722 0.9828 -0.1810 H 0 0 -0.7971 -0.5279 -0.8861 H 0 0 -1.8822 -0.7990 -2.8157 H 0 0 -3.1276 2.6910 -4.9835 H 0 0 -7.0478 1.5434 -3.2845 H 0 0 -5.1992 0.9537 -6.4858 H 0 0 2.0864 2.2926 3.8999 H 0 0 1.5439 2.5945 -0.8811 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 44 > 2.72003 > -12.64307 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4756 0.3349 4.9204 N 0 0 1.6258 0.3259 4.2057 C 0 0 -0.6883 -0.0021 4.2931 C 0 0 1.8076 0.0219 2.9061 N 0 0 -0.6074 -0.3390 2.9334 C 0 0 0.6401 -0.3016 2.3288 C 0 0 -1.5705 -0.7146 2.0289 N 0 0 -0.9241 -0.8983 0.8973 C 0 0 0.4171 -0.6567 1.0245 N 0 0 -1.8883 -0.0050 4.9789 N 0 0 -1.4144 2.9963 0.5580 P 0 0 -1.2436 2.1380 -0.7952 O 0 0 -2.2239 1.8692 -2.0473 P 0 0 -1.4288 0.7993 -2.9561 O 0 0 -0.0860 0.9558 -3.8388 P 0 0 1.3453 -1.4109 -2.2425 C 0 0 3 0 0 0 0.8123 -0.4804 -1.2843 O 0 0 1.6749 -2.6561 -1.4262 C 0 0 3 0 0 0 1.4311 -0.7268 -0.0133 C 0 0 3 0 0 0 2.1364 -2.0812 -0.0998 C 0 0 3 0 0 0 0.3265 -1.6216 -3.3560 C 0 0 0.3197 -0.5425 -4.2889 O 0 0 -0.6235 1.6181 -5.2135 O 0 0 1.0144 1.7389 -3.1819 O 0 0 -3.4285 0.9972 -1.4140 O 0 0 -2.6666 3.1028 -2.7785 O 0 0 -1.8592 4.4611 0.0378 O 0 0 -0.2075 3.0078 1.4506 O 0 0 -2.7542 2.4259 1.2570 O 0 0 3.5446 -1.8689 -0.1558 O 0 0 0.5271 -3.4718 -1.2247 O 0 0 2.5195 0.6014 4.7550 H 0 0 -1.3810 -1.1958 -0.0363 H 0 0 -1.9050 0.2465 5.9577 H 0 0 -2.7494 -0.2540 4.5113 H 0 0 2.2632 -0.9604 -2.6405 H 0 0 2.4344 -3.2665 -1.9244 H 0 0 2.1326 0.0961 0.1685 H 0 0 1.9271 -2.7399 0.7497 H 0 0 -0.6882 -1.7372 -2.9611 H 0 0 0.5764 -2.5206 -3.9280 H 0 0 -1.3443 1.1686 -5.7038 H 0 0 -3.2141 0.1724 -0.9291 H 0 0 -2.6462 4.5391 -0.5424 H 0 0 -2.7027 1.5940 1.7738 H 0 0 3.8112 -1.4676 0.6891 H 0 0 -0.1709 -2.9277 -0.8257 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 45 > 2.75709 > -12.60601 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2035 3.7286 -3.7585 N 0 0 -0.5314 3.7593 -2.5836 C 0 0 -1.5809 2.5201 -4.2670 C 0 0 -0.1599 2.7294 -1.7996 N 0 0 -1.2397 1.3791 -3.5242 C 0 0 -0.5507 1.5617 -2.3342 C 0 0 -1.4615 0.0425 -3.7521 N 0 0 -0.9171 -0.5757 -2.7254 C 0 0 -0.3548 0.3000 -1.8353 N 0 0 -2.2687 2.4399 -5.4634 N 0 0 -2.8715 -6.5061 -2.7675 P 0 0 -1.4967 -7.3496 -2.6720 O 0 0 0.0182 -6.9403 -3.0516 P 0 0 0.4450 -5.9146 -1.8799 O 0 0 0.5623 -6.0881 -0.2787 P 0 0 0.6143 -2.2010 0.2009 C 0 0 3 0 0 0 -0.3353 -1.1373 0.0240 O 0 0 1.7410 -1.9268 -0.7853 C 0 0 3 0 0 0 0.3344 -0.0216 -0.5976 C 0 0 3 0 0 0 1.8034 -0.4151 -0.7442 C 0 0 3 0 0 0 -0.0683 -3.5445 -0.0073 C 0 0 0.8527 -4.5907 0.2606 O 0 0 -0.9524 -6.3902 0.2005 O 0 0 1.5706 -7.1044 0.1723 O 0 0 0.8647 -8.2751 -2.7120 O 0 0 0.2081 -6.4125 -4.4431 O 0 0 -3.9830 -7.5548 -2.2423 O 0 0 -2.8498 -5.1863 -2.0550 O 0 0 -3.1487 -6.4263 -4.3575 O 0 0 2.4214 0.1357 -1.8898 O 0 0 2.9543 -2.5156 -0.3568 O 0 0 -0.2562 4.7463 -2.2277 H 0 0 -0.9029 -1.6471 -2.5816 H 0 0 -2.4962 3.2866 -5.9669 H 0 0 -2.5479 1.5436 -5.8386 H 0 0 0.9962 -2.1515 1.2294 H 0 0 1.5124 -2.2907 -1.7936 H 0 0 0.2270 0.8417 0.0685 H 0 0 2.3697 -0.0838 0.1355 H 0 0 -0.9234 -3.6416 0.6704 H 0 0 -0.4565 -3.6259 -1.0281 H 0 0 -1.3117 -7.2961 0.0906 H 0 0 0.8525 -9.0192 -3.3509 H 0 0 -4.9062 -7.2455 -2.1240 H 0 0 -3.9003 -5.8861 -4.6816 H 0 0 3.3218 -0.2273 -1.9414 H 0 0 3.6503 -2.2339 -0.9744 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 46 > 2.80525 > -12.55785 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7589 -2.5388 0.8352 N 0 0 3.5033 -1.2307 0.5983 C 0 0 2.7910 -3.2993 1.4238 C 0 0 2.3858 -0.5297 0.8672 N 0 0 1.5826 -2.6612 1.7448 C 0 0 1.4599 -1.3127 1.4418 C 0 0 0.4326 -3.1309 2.3328 N 0 0 -0.3732 -2.0920 2.3862 C 0 0 0.2016 -0.9672 1.8561 N 0 0 3.0055 -4.6393 1.6867 N 0 0 -3.7829 -1.4391 -1.7996 P 0 0 -3.8668 0.1475 -2.0769 O 0 0 -2.9168 1.1435 -2.9192 P 0 0 -1.4257 0.8258 -2.3957 O 0 0 0.0032 1.4850 -2.7506 P 0 0 0.2063 2.1662 0.4632 C 0 0 3 0 0 0 -0.2972 0.8176 0.4189 O 0 0 -0.0658 2.6475 1.8810 C 0 0 3 0 0 0 -0.4391 0.3302 1.7630 C 0 0 3 0 0 0 0.1507 1.3853 2.6865 C 0 0 3 0 0 0 -0.5004 3.0016 -0.5971 C 0 0 0.0798 2.8499 -1.8897 O 0 0 1.0598 0.4954 -2.0297 O 0 0 0.2538 1.6595 -4.2209 O 0 0 -2.9346 0.5199 -4.4108 O 0 0 -3.3159 2.5886 -2.8485 O 0 0 -2.4918 -1.5993 -0.8394 O 0 0 -3.7441 -2.2979 -3.0300 O 0 0 -5.0206 -1.7488 -0.8086 O 0 0 -0.5477 1.4482 3.9177 O 0 0 0.8400 3.6603 2.2778 O 0 0 4.3076 -0.6744 0.1291 H 0 0 -1.3754 -2.0962 2.7928 H 0 0 3.8897 -5.0619 1.4388 H 0 0 2.2856 -5.2012 2.1203 H 0 0 1.2830 2.1328 0.2563 H 0 0 -1.0892 3.0210 2.0091 H 0 0 -1.5100 0.1842 1.9499 H 0 0 1.2141 1.2326 2.9043 H 0 0 -0.4154 4.0658 -0.3557 H 0 0 -1.5653 2.7572 -0.6543 H 0 0 2.0131 0.5837 -2.2422 H 0 0 -2.6879 -0.4215 -4.5337 H 0 0 -2.4538 -1.0801 -0.0084 H 0 0 -5.9208 -1.8373 -1.1879 H 0 0 -0.4481 0.5846 4.3534 H 0 0 0.7091 4.4206 1.6864 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 47 > 2.83315 > -12.52995 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0636 -2.0661 -1.4568 N 0 0 5.1822 -2.6702 -2.2884 C 0 0 5.5873 -1.4231 -0.3515 C 0 0 3.8410 -2.7399 -2.1874 N 0 0 4.1978 -1.4352 -0.1541 C 0 0 3.4155 -2.0982 -1.0881 C 0 0 3.4121 -0.8901 0.8325 N 0 0 2.1784 -1.2128 0.5060 C 0 0 2.1273 -1.9521 -0.6452 N 0 0 6.4481 -0.7916 0.5265 N 0 0 -4.5661 4.2888 1.0389 P 0 0 -4.1706 2.8262 1.5959 O 0 0 -2.7518 2.0789 1.7774 P 0 0 -3.1709 0.5993 2.2729 O 0 0 -4.1143 -0.5282 1.6019 P 0 0 -1.2567 -2.1175 -0.5936 C 0 0 3 0 0 0 -0.0372 -2.8172 -0.3001 O 0 0 -0.8419 -0.9187 -1.4342 C 0 0 3 0 0 0 0.9435 -2.4797 -1.3032 C 0 0 3 0 0 0 0.2915 -1.4883 -2.2651 C 0 0 3 0 0 0 -1.9606 -1.7473 0.7040 C 0 0 -3.2172 -1.1558 0.4114 O 0 0 -4.1614 -1.6900 2.7267 O 0 0 -5.4639 -0.0288 1.1749 O 0 0 -2.2469 1.8396 0.2611 O 0 0 -1.7667 2.7767 2.6680 O 0 0 -3.6511 5.2904 1.9169 O 0 0 -6.0373 4.5819 1.0674 O 0 0 -3.8870 4.3383 -0.4266 O 0 0 -0.2023 -2.1919 -3.4037 O 0 0 -1.8901 -0.4045 -2.2273 O 0 0 5.6167 -3.1644 -3.1507 H 0 0 1.2950 -0.9378 1.0656 H 0 0 6.0921 -0.3142 1.3436 H 0 0 7.4432 -0.8068 0.3493 H 0 0 -1.9111 -2.7814 -1.1731 H 0 0 -0.4519 -0.1161 -0.7969 H 0 0 1.2332 -3.4132 -1.7991 H 0 0 0.9682 -0.7144 -2.6398 H 0 0 -1.3479 -1.0588 1.2960 H 0 0 -2.1166 -2.6456 1.3111 H 0 0 -4.7948 -2.4305 2.6153 H 0 0 -1.8530 2.5910 -0.2311 H 0 0 -3.7963 6.2571 1.8375 H 0 0 -4.0813 5.0999 -1.0133 H 0 0 -0.7722 -2.9171 -3.0979 H 0 0 -2.6057 -0.1344 -1.6268 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 48 > 2.8467 > -12.5164 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.4725 1.4449 -0.6559 N 0 0 5.7619 0.9248 -1.6848 C 0 0 5.9637 1.3491 0.6067 C 0 0 4.5712 0.2961 -1.6535 N 0 0 4.7211 0.7115 0.7485 C 0 0 4.1064 0.2271 -0.3965 C 0 0 3.9491 0.4526 1.8560 N 0 0 2.8896 -0.1787 1.3955 C 0 0 2.9351 -0.3356 0.0360 N 0 0 6.6556 1.8605 1.6887 N 0 0 -1.3779 1.5955 1.9051 P 0 0 -1.5998 0.5764 3.1360 O 0 0 -2.9286 -0.0832 3.7726 P 0 0 -3.4265 -1.1293 2.6484 O 0 0 -2.7383 -2.4092 1.9457 P 0 0 -0.0635 -2.1322 -0.4280 C 0 0 3 0 0 0 0.6541 -0.8987 -0.2043 O 0 0 0.8165 -2.9961 -1.3302 C 0 0 3 0 0 0 1.9561 -0.9933 -0.8045 C 0 0 3 0 0 0 2.2159 -2.4720 -1.0772 C 0 0 3 0 0 0 -0.3345 -2.7606 0.9357 C 0 0 -1.2298 -1.9125 1.6471 O 0 0 -2.5528 -3.4606 3.1604 O 0 0 -3.4797 -2.9480 0.7572 O 0 0 -2.3496 -1.0339 4.9450 O 0 0 -3.9752 0.8940 4.2212 O 0 0 -2.2043 0.9311 0.6847 O 0 0 0.0515 1.9180 1.5848 O 0 0 -2.2801 2.8786 2.2976 O 0 0 2.7573 -3.1148 0.0710 O 0 0 0.4628 -2.7769 -2.6943 O 0 0 6.2142 1.0297 -2.6650 H 0 0 2.0697 -0.5429 1.9997 H 0 0 6.2766 1.7875 2.6234 H 0 0 7.5504 2.3079 1.5441 H 0 0 -1.0103 -1.8670 -0.9122 H 0 0 0.7012 -4.0651 -1.1276 H 0 0 1.8987 -0.4306 -1.7443 H 0 0 2.9081 -2.6094 -1.9140 H 0 0 -0.7666 -3.7611 0.8311 H 0 0 0.5761 -2.8342 1.5366 H 0 0 -3.3286 -3.9816 3.4585 H 0 0 -2.0946 -0.6290 5.8010 H 0 0 -1.7982 0.1902 0.1871 H 0 0 -1.9250 3.5264 2.9426 H 0 0 2.8665 -4.0563 -0.1467 H 0 0 0.4662 -1.8201 -2.8659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 49 > 2.91806 > -12.44504 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6323 -3.0953 5.2844 N 0 0 2.9670 -1.9373 5.5073 C 0 0 3.6781 -3.5912 4.0142 C 0 0 2.3097 -1.1605 4.6248 N 0 0 3.0218 -2.8546 3.0162 C 0 0 2.3770 -1.6845 3.3909 C 0 0 2.8848 -3.0709 1.6659 N 0 0 2.1745 -2.0537 1.2269 C 0 0 1.8353 -1.1903 2.2348 N 0 0 4.3463 -4.7685 3.7364 N 0 0 -4.8063 -0.8075 -5.0546 P 0 0 -3.3163 -0.7372 -4.4404 O 0 0 -2.3917 0.5293 -4.0575 P 0 0 -3.1832 1.2632 -2.8589 O 0 0 -2.8193 2.5345 -1.9342 P 0 0 -0.0112 0.8062 0.1853 C 0 0 3 0 0 0 -0.0335 -0.2008 1.2085 O 0 0 0.8307 1.9460 0.7399 C 0 0 3 0 0 0 1.0697 0.0356 2.1026 C 0 0 3 0 0 0 1.8787 1.1913 1.5276 C 0 0 3 0 0 0 -1.4353 1.2073 -0.1653 C 0 0 -1.4199 2.1566 -1.2198 O 0 0 -2.3960 3.6724 -3.0025 O 0 0 -3.9146 2.9527 -0.9960 O 0 0 -1.1189 -0.1493 -3.3281 O 0 0 -2.0428 1.4161 -5.2173 O 0 0 -5.1239 -2.3922 -5.0973 O 0 0 -4.9826 -0.1092 -6.3713 O 0 0 -5.7699 -0.2693 -3.8750 O 0 0 2.4207 2.0071 2.5517 O 0 0 1.4252 2.7194 -0.2850 O 0 0 2.9635 -1.5904 6.5349 H 0 0 1.8821 -1.8925 0.1983 H 0 0 4.8083 -5.2686 4.4833 H 0 0 4.3779 -5.1353 2.7949 H 0 0 0.4709 0.3829 -0.7059 H 0 0 0.2565 2.6119 1.3954 H 0 0 0.6499 0.2766 3.0860 H 0 0 2.7016 0.8653 0.8797 H 0 0 -1.9438 1.6393 0.7038 H 0 0 -2.0103 0.3250 -0.4678 H 0 0 -1.6904 3.4727 -3.6539 H 0 0 -1.2734 -0.7641 -2.5798 H 0 0 -5.0436 -2.9127 -4.2698 H 0 0 -5.8342 0.6969 -3.7189 H 0 0 3.0176 1.4519 3.0821 H 0 0 0.7060 3.1155 -0.8061 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 50 > 2.96375 > -12.39935 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4781 1.0424 1.2853 N 0 0 2.1455 0.8155 1.2326 C 0 0 4.3140 0.1789 0.6406 C 0 0 1.4863 -0.1788 0.6100 N 0 0 3.7231 -0.8975 -0.0400 C 0 0 2.3394 -1.0067 -0.0108 C 0 0 4.2746 -1.9213 -0.7708 N 0 0 3.2505 -2.6380 -1.1793 C 0 0 2.0532 -2.1268 -0.7448 N 0 0 5.6831 0.3682 0.6651 N 0 0 -0.7295 3.1680 -0.7146 P 0 0 -1.5309 2.2560 0.3504 O 0 0 -2.1664 2.6509 1.7828 P 0 0 -2.6751 1.2459 2.3930 O 0 0 -3.7942 0.1987 1.8861 P 0 0 -1.3073 -2.0692 -0.1725 C 0 0 3 0 0 0 -0.0545 -2.7024 0.1347 O 0 0 -1.0363 -1.1739 -1.3708 C 0 0 3 0 0 0 0.7586 -2.7066 -1.0555 C 0 0 3 0 0 0 -0.0457 -2.0091 -2.1525 C 0 0 3 0 0 0 -1.8230 -1.3294 1.0530 C 0 0 -3.0489 -0.6811 0.7502 O 0 0 -3.9454 -0.8224 3.1319 O 0 0 -5.0850 0.8199 1.4381 O 0 0 -0.8722 2.9919 2.6896 O 0 0 -3.2091 3.7289 1.7447 O 0 0 -0.5787 2.2475 -2.0327 O 0 0 0.5706 3.7180 -0.2024 O 0 0 -1.7862 4.3035 -1.1674 O 0 0 0.7499 -1.2288 -3.0229 O 0 0 -2.2177 -0.9297 -2.1107 O 0 0 1.5275 1.5311 1.7633 H 0 0 3.3127 -3.5288 -1.7896 H 0 0 6.0694 1.1564 1.1663 H 0 0 6.3010 -0.2724 0.1858 H 0 0 -2.0307 -2.8492 -0.4453 H 0 0 -0.6041 -0.2131 -1.0784 H 0 0 0.9341 -3.7549 -1.3250 H 0 0 -0.5740 -2.7546 -2.7599 H 0 0 -1.0919 -0.5917 1.3974 H 0 0 -1.9742 -2.0378 1.8747 H 0 0 -4.4962 -0.5549 3.8981 H 0 0 -0.4381 3.8653 2.5855 H 0 0 -1.3860 1.8713 -2.4432 H 0 0 -2.6562 4.0261 -1.5254 H 0 0 0.1511 -0.7635 -3.6311 H 0 0 -1.9652 -0.4446 -2.9145 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 51 > 2.99773 > -12.36537 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8574 -4.0360 4.1974 N 0 0 1.0792 -3.0156 4.6300 C 0 0 2.4105 -3.9556 2.9526 C 0 0 0.7488 -1.8776 3.9894 N 0 0 2.1273 -2.8053 2.2000 C 0 0 1.3103 -1.8400 2.7710 C 0 0 2.5214 -2.4219 0.9405 N 0 0 1.9577 -1.2487 0.7488 C 0 0 1.2074 -0.8555 1.8258 N 0 0 3.2137 -4.9703 2.4668 N 0 0 -2.4229 -1.6348 -1.7904 P 0 0 -2.9870 -1.2890 -3.2602 O 0 0 -3.3710 0.1029 -3.9778 P 0 0 -2.0147 0.9773 -3.9677 O 0 0 -1.5522 2.2055 -3.0261 P 0 0 -0.0217 1.8444 0.1925 C 0 0 3 0 0 0 -0.3283 0.5539 0.7510 O 0 0 0.5395 2.6601 1.3438 C 0 0 3 0 0 0 0.4537 0.3787 1.9464 C 0 0 3 0 0 0 1.3315 1.6150 2.0992 C 0 0 3 0 0 0 -1.2779 2.4444 -0.4200 C 0 0 -1.6825 1.6376 -1.5206 O 0 0 0.0428 2.2830 -3.2816 O 0 0 -2.2876 3.4888 -3.2848 O 0 0 -3.5268 -0.3206 -5.5308 O 0 0 -4.5720 0.7972 -3.4047 O 0 0 -2.3987 -3.2508 -1.7667 O 0 0 -3.1891 -1.0052 -0.6639 O 0 0 -0.8578 -1.2395 -1.8484 O 0 0 1.4780 1.9816 3.4603 O 0 0 1.3793 3.7052 0.8916 O 0 0 0.6669 -3.1326 5.6264 H 0 0 2.0567 -0.6446 -0.1429 H 0 0 3.3983 -5.7813 3.0415 H 0 0 3.6209 -4.9076 1.5435 H 0 0 0.7314 1.6901 -0.5903 H 0 0 -0.2458 3.0881 1.9787 H 0 0 -0.2460 0.2673 2.7826 H 0 0 2.3335 1.4938 1.6710 H 0 0 -1.1065 3.4741 -0.7493 H 0 0 -2.1031 2.4407 0.2992 H 0 0 0.5815 1.4730 -3.1560 H 0 0 -2.7816 -0.7811 -5.9720 H 0 0 -1.9178 -3.7275 -2.4764 H 0 0 -0.3349 -1.2635 -1.0193 H 0 0 1.9077 1.2383 3.9170 H 0 0 0.8336 4.3145 0.3660 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 52 > 3.01062 > -12.35248 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1902 -0.8902 5.2410 N 0 0 1.4250 -1.0922 4.7229 C 0 0 -0.8288 -0.5585 4.3961 C 0 0 1.8233 -1.0116 3.4387 N 0 0 -0.5181 -0.4491 3.0319 C 0 0 0.7928 -0.6828 2.6441 C 0 0 -1.2948 -0.1403 1.9421 N 0 0 -0.4740 -0.1821 0.9140 C 0 0 0.8023 -0.5084 1.2845 N 0 0 -2.1065 -0.3424 4.8769 N 0 0 -2.7206 2.8910 0.0628 P 0 0 -2.1793 2.2851 -1.3302 O 0 0 -0.9722 2.7506 -2.2937 P 0 0 -1.1031 1.8248 -3.6079 O 0 0 -1.2205 0.2289 -3.8148 P 0 0 2.0670 -0.7736 -1.9021 C 0 0 3 0 0 0 1.7515 0.0829 -0.7907 O 0 0 1.8892 -2.2019 -1.3919 C 0 0 3 0 0 0 1.9734 -0.6397 0.4313 C 0 0 3 0 0 0 2.3042 -2.0867 0.0620 C 0 0 3 0 0 0 1.2354 -0.3542 -3.1077 C 0 0 -0.1497 -0.4232 -2.7984 O 0 0 -2.6403 -0.1327 -3.1285 O 0 0 -1.1004 -0.2240 -5.2413 O 0 0 -1.4423 4.2059 -2.8185 O 0 0 0.3813 2.7375 -1.6459 O 0 0 -3.5227 4.2229 -0.3806 O 0 0 -1.6670 3.1271 1.1054 O 0 0 -3.8975 1.8830 0.5191 O 0 0 3.7145 -2.2767 0.1517 O 0 0 0.5474 -2.6595 -1.4699 O 0 0 2.1956 -1.3538 5.4400 H 0 0 -0.7567 0.0171 -0.1098 H 0 0 -2.2897 -0.4312 5.8670 H 0 0 -2.8593 -0.0957 4.2488 H 0 0 3.1277 -0.6065 -2.1296 H 0 0 2.5090 -2.9001 -1.9632 H 0 0 2.8001 -0.1438 0.9537 H 0 0 1.8212 -2.8273 0.7080 H 0 0 1.4417 -1.0036 -3.9641 H 0 0 1.4747 0.6787 -3.3813 H 0 0 -2.7968 0.1338 -2.1975 H 0 0 -2.3178 4.2929 -3.2521 H 0 0 -4.2376 4.1449 -1.0475 H 0 0 -3.6544 1.0386 0.9552 H 0 0 3.9627 -2.1710 1.0861 H 0 0 -0.0320 -1.9782 -1.0919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 53 > 3.06803 > -12.29507 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5771 -2.9148 -1.6037 N 0 0 -1.0031 -2.5595 -0.4315 C 0 0 -2.3435 -1.9977 -2.2605 C 0 0 -1.0737 -1.3819 0.2154 N 0 0 -2.4829 -0.7342 -1.6646 C 0 0 -1.8339 -0.5072 -0.4587 C 0 0 -3.1705 0.3859 -2.0625 N 0 0 -2.9423 1.2773 -1.1228 C 0 0 -2.1347 0.7871 -0.1275 N 0 0 -2.9497 -2.3127 -3.4620 N 0 0 2.1465 -2.5781 -3.1032 P 0 0 2.0004 -1.5713 -1.8522 O 0 0 1.9160 0.0386 -1.7949 P 0 0 1.9416 0.3976 -0.2252 O 0 0 3.0431 0.1912 0.9340 P 0 0 -0.0778 0.9345 2.5928 C 0 0 3 0 0 0 -0.2938 1.3277 1.2267 O 0 0 -1.4054 0.3715 3.0718 C 0 0 3 0 0 0 -1.6999 1.5561 1.0242 C 0 0 3 0 0 0 -2.3973 1.2590 2.3506 C 0 0 3 0 0 0 1.0579 -0.0780 2.6704 C 0 0 2.2858 0.5508 2.3176 O 0 0 3.2673 -1.4098 0.9857 O 0 0 4.3090 0.9700 0.7154 O 0 0 3.3659 0.5181 -2.3251 O 0 0 0.7578 0.6276 -2.5467 O 0 0 1.9439 -4.0389 -2.4412 O 0 0 3.4161 -2.4310 -3.8902 O 0 0 0.7968 -2.3710 -3.9659 O 0 0 -3.6592 0.6408 2.1932 O 0 0 -1.5207 0.4851 4.4786 O 0 0 -0.4043 -3.3258 0.0482 H 0 0 -3.3302 2.2868 -1.1096 H 0 0 -2.8241 -3.2337 -3.8591 H 0 0 -3.5184 -1.6319 -3.9470 H 0 0 0.1999 1.8376 3.1511 H 0 0 -1.5392 -0.6809 2.7996 H 0 0 -1.8218 2.6147 0.7657 H 0 0 -2.5490 2.1910 2.9091 H 0 0 0.8712 -0.9291 2.0113 H 0 0 1.1662 -0.4550 3.6921 H 0 0 2.4952 -2.0073 1.0734 H 0 0 4.1704 0.1719 -1.8834 H 0 0 1.1258 -4.2189 -1.9313 H 0 0 0.7244 -1.5885 -4.5529 H 0 0 -3.9862 0.4116 3.0796 H 0 0 -2.4187 0.2034 4.7220 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 54 > 3.0764 > -12.2867 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8805 2.9447 -6.1436 N 0 0 -0.9731 1.5938 -6.1384 C 0 0 -0.5121 3.5809 -4.9941 C 0 0 -0.7449 0.7380 -5.1239 N 0 0 -0.2513 2.7772 -3.8738 C 0 0 -0.3838 1.4036 -4.0160 C 0 0 0.1264 3.0963 -2.5916 N 0 0 0.2187 1.9427 -1.9651 C 0 0 -0.0709 0.8864 -2.7877 N 0 0 -0.4063 4.9583 -4.9488 N 0 0 1.5648 3.3980 3.3010 P 0 0 1.3569 1.8342 2.9660 O 0 0 1.6509 0.4924 3.8116 P 0 0 1.2775 -0.7021 2.7968 O 0 0 1.3934 -2.3057 2.9199 P 0 0 0.4663 -1.3440 -0.3183 C 0 0 3 0 0 0 1.0095 -0.7717 -1.5167 O 0 0 -0.8599 -1.9649 -0.7260 C 0 0 3 0 0 0 -0.0776 -0.5205 -2.4274 C 0 0 3 0 0 0 -1.3640 -0.9531 -1.7322 C 0 0 3 0 0 0 1.4612 -2.3291 0.2774 C 0 0 0.9483 -2.8859 1.4781 O 0 0 2.9862 -2.5777 2.9916 O 0 0 0.6273 -2.8879 4.0729 O 0 0 3.2643 0.4339 3.8901 O 0 0 0.9585 0.4228 5.1414 O 0 0 3.1163 3.5284 3.7314 O 0 0 1.1504 4.3216 2.1924 O 0 0 0.7633 3.6098 4.6881 O 0 0 -2.2677 -1.5580 -2.6411 O 0 0 -1.7520 -2.0832 0.3658 O 0 0 -1.2710 1.1426 -7.0788 H 0 0 0.4874 1.8169 -0.9250 H 0 0 -0.6064 5.5029 -5.7768 H 0 0 -0.1319 5.4266 -4.0959 H 0 0 0.2889 -0.5321 0.3976 H 0 0 -0.7378 -2.9505 -1.1913 H 0 0 0.1171 -1.0986 -3.3380 H 0 0 -1.8855 -0.1263 -1.2345 H 0 0 1.6593 -3.1475 -0.4234 H 0 0 2.4240 -1.8373 0.4530 H 0 0 3.5718 -2.2075 2.2979 H 0 0 3.7799 0.4720 3.0566 H 0 0 3.5003 4.4223 3.8544 H 0 0 0.9792 3.0342 5.4524 H 0 0 -2.4936 -0.8930 -3.3139 H 0 0 -1.3342 -2.6669 1.0217 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 55 > 3.07983 > -12.28327 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6003 -2.1661 -2.6785 N 0 0 -3.8537 -2.3528 -1.3615 C 0 0 -2.7124 -1.1966 -3.0439 C 0 0 -3.3377 -1.6983 -0.3033 N 0 0 -2.1175 -0.4535 -2.0130 C 0 0 -2.4690 -0.7580 -0.7068 C 0 0 -1.2064 0.5734 -2.0392 N 0 0 -1.0031 0.8836 -0.7765 C 0 0 -1.7364 0.0999 0.0724 N 0 0 -2.4206 -0.9676 -4.3753 N 0 0 1.8865 -1.5030 -1.7095 P 0 0 2.2743 -0.0656 -1.0917 O 0 0 2.9123 1.2653 -1.7420 P 0 0 3.3619 2.1649 -0.4804 O 0 0 2.5041 2.8675 0.6922 P 0 0 -0.0233 0.9264 2.8681 C 0 0 3 0 0 0 -1.0735 1.3384 1.9737 O 0 0 0.2431 -0.5293 2.5206 C 0 0 3 0 0 0 -1.7897 0.1670 1.5248 C 0 0 3 0 0 0 -1.1529 -1.0352 2.2217 C 0 0 3 0 0 0 1.1731 1.8591 2.7230 C 0 0 1.8209 1.6343 1.4777 O 0 0 3.6425 3.3987 1.7108 O 0 0 1.5499 3.9244 0.2167 O 0 0 4.3206 0.7582 -2.3528 O 0 0 2.0262 1.9691 -2.7280 O 0 0 1.1760 -1.1543 -3.1190 O 0 0 1.0601 -2.3720 -0.8064 O 0 0 3.2927 -2.1605 -2.1571 O 0 0 -1.8517 -1.2855 3.4400 O 0 0 0.8792 -1.2177 3.5758 O 0 0 -4.5683 -3.1351 -1.1293 H 0 0 -0.3382 1.6632 -0.4330 H 0 0 -2.8702 -1.5250 -5.0887 H 0 0 -1.7611 -0.2494 -4.6426 H 0 0 -0.4094 1.0227 3.8909 H 0 0 0.8587 -0.6191 1.6187 H 0 0 -2.8434 0.3031 1.7946 H 0 0 -1.1492 -1.9647 1.6449 H 0 0 1.9030 1.6704 3.5162 H 0 0 0.8472 2.9030 2.7816 H 0 0 4.3087 2.7632 2.0490 H 0 0 4.9520 0.2932 -1.7636 H 0 0 1.6591 -0.6037 -3.7712 H 0 0 3.8526 -2.5907 -1.4763 H 0 0 -2.7528 -1.5656 3.2046 H 0 0 0.9019 -2.1601 3.3374 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 56 > 3.08494 > -12.27816 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1618 -2.4147 1.8505 N 0 0 3.8514 -1.1006 1.7539 C 0 0 3.1606 -3.3342 1.7342 C 0 0 2.6477 -0.5328 1.5498 N 0 0 1.8631 -2.8437 1.5190 C 0 0 1.6926 -1.4688 1.4397 C 0 0 0.6603 -3.4896 1.3638 N 0 0 -0.2235 -2.5297 1.1952 C 0 0 0.3521 -1.2870 1.2300 N 0 0 3.4271 -4.6874 1.8270 N 0 0 -3.9129 -1.3037 -0.8347 P 0 0 -2.5631 -1.1409 -1.7047 O 0 0 -2.0779 0.0255 -2.7092 P 0 0 -1.7605 1.2841 -1.7534 O 0 0 -1.6033 2.8571 -2.0678 P 0 0 0.5534 2.0654 0.6516 C 0 0 3 0 0 0 0.3143 0.7657 0.0854 O 0 0 -0.4455 2.2063 1.7882 C 0 0 3 0 0 0 -0.3634 -0.0359 1.0698 C 0 0 3 0 0 0 -0.4661 0.7966 2.3418 C 0 0 3 0 0 0 0.4909 3.1373 -0.4306 C 0 0 -0.8396 3.4821 -0.7900 O 0 0 -0.5406 2.9091 -3.2854 O 0 0 -2.9099 3.5294 -2.3823 O 0 0 -0.6105 -0.4673 -3.1755 O 0 0 -3.0264 0.3130 -3.8362 O 0 0 -4.0128 0.0761 0.0029 O 0 0 -3.9694 -2.5399 0.0147 O 0 0 -5.1182 -1.1773 -1.9028 O 0 0 -1.6796 0.5449 3.0293 O 0 0 -0.0080 3.1328 2.7633 O 0 0 4.6852 -0.4143 1.8548 H 0 0 -1.2843 -2.6748 1.0451 H 0 0 4.3754 -5.0012 1.9815 H 0 0 2.6833 -5.3665 1.7398 H 0 0 1.5789 2.0549 1.0433 H 0 0 -1.4471 2.4970 1.4510 H 0 0 -1.3542 -0.2767 0.6715 H 0 0 0.3620 0.6324 3.0411 H 0 0 1.0546 2.8223 -1.3122 H 0 0 0.9536 4.0555 -0.0543 H 0 0 0.2960 2.4017 -3.2251 H 0 0 0.0578 -0.6762 -2.4885 H 0 0 -3.9989 0.9280 -0.4831 H 0 0 -5.3546 -1.9593 -2.4455 H 0 0 -1.6820 -0.3945 3.2806 H 0 0 0.0591 4.0015 2.3319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 57 > 3.12911 > -12.23399 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1286 -4.1510 2.0681 N 0 0 0.3427 -3.1842 2.5982 C 0 0 1.7909 -3.8914 0.9038 C 0 0 0.1008 -1.9443 2.1304 N 0 0 1.6056 -2.6235 0.3315 C 0 0 0.7679 -1.7319 0.9853 C 0 0 2.1187 -2.0557 -0.8096 N 0 0 1.6068 -0.8439 -0.8487 C 0 0 0.7770 -0.6007 0.2131 N 0 0 2.6070 -4.8447 0.3245 N 0 0 -0.2125 7.2577 -0.2612 P 0 0 1.3893 7.0799 -0.2395 O 0 0 2.5646 7.4249 -1.2902 P 0 0 2.2101 6.5241 -2.5825 O 0 0 2.2723 4.9253 -2.8017 P 0 0 -0.1430 2.6254 -0.7231 C 0 0 3 0 0 0 -0.3959 1.2039 -0.7464 O 0 0 0.2353 2.9660 0.7153 C 0 0 3 0 0 0 0.0561 0.6274 0.4938 C 0 0 3 0 0 0 0.9059 1.6886 1.1781 C 0 0 3 0 0 0 0.9575 2.9335 -1.7332 C 0 0 1.1688 4.3349 -1.7806 O 0 0 1.5985 4.7281 -4.2586 O 0 0 3.6460 4.3348 -2.6658 O 0 0 2.2202 8.9286 -1.7735 O 0 0 3.9531 7.2420 -0.7518 O 0 0 -0.4306 8.8560 -0.3742 O 0 0 -0.9261 6.6290 0.9005 O 0 0 -0.6903 6.7142 -1.7052 O 0 0 0.9021 1.5664 2.5863 O 0 0 -0.9713 3.1837 1.4470 O 0 0 -0.1587 -3.4451 3.5240 H 0 0 1.8041 -0.1092 -1.6170 H 0 0 2.7150 -5.7467 0.7679 H 0 0 3.0974 -4.6488 -0.5376 H 0 0 -1.0661 3.1384 -1.0172 H 0 0 0.8578 3.8583 0.8243 H 0 0 -0.8307 0.3652 1.0832 H 0 0 1.9446 1.6635 0.8275 H 0 0 0.6655 2.5746 -2.7264 H 0 0 1.8950 2.4320 -1.4717 H 0 0 0.7074 5.1037 -4.4222 H 0 0 2.8663 9.4039 -2.3380 H 0 0 -0.0059 9.3398 -1.1142 H 0 0 -0.7817 5.7469 -1.8398 H 0 0 1.2663 0.6920 2.8057 H 0 0 -0.7265 3.2763 2.3836 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 58 > 3.15488 > -12.20822 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2982 3.3972 -1.6358 N 0 0 1.0510 2.8699 -1.6515 C 0 0 3.2962 2.7001 -1.0193 C 0 0 0.6213 1.7066 -1.1256 N 0 0 2.9520 1.4702 -0.4379 C 0 0 1.6320 1.0553 -0.5291 C 0 0 3.7026 0.5419 0.2401 N 0 0 2.8565 -0.4129 0.5624 C 0 0 1.5873 -0.1494 0.1243 N 0 0 4.5858 3.1957 -0.9765 N 0 0 3.6421 0.8734 4.2031 P 0 0 3.8286 -0.7150 3.9706 O 0 0 5.1727 -1.6116 3.9687 P 0 0 4.6415 -3.1311 4.0099 O 0 0 3.7051 -4.0554 3.0820 P 0 0 0.2642 -2.8327 1.7036 C 0 0 3 0 0 0 0.8248 -2.3507 0.4680 O 0 0 -0.0288 -1.5914 2.5297 C 0 0 3 0 0 0 0.4064 -0.9823 0.2760 C 0 0 3 0 0 0 -0.5048 -0.6386 1.4549 C 0 0 3 0 0 0 1.2060 -3.8409 2.3483 C 0 0 2.3487 -3.1932 2.8976 O 0 0 4.3997 -3.9741 1.6240 O 0 0 3.5025 -5.4508 3.5981 O 0 0 5.7447 -1.4408 2.4670 O 0 0 6.1553 -1.2772 5.0530 O 0 0 4.5443 1.5473 3.0435 O 0 0 3.9459 1.3621 5.5887 O 0 0 2.1329 1.1634 3.7049 O 0 0 -0.4332 0.7133 1.8586 O 0 0 -1.0394 -1.8230 3.4919 O 0 0 0.2980 3.4659 -2.1556 H 0 0 3.1149 -1.3085 1.1078 H 0 0 5.3227 2.6770 -0.5184 H 0 0 4.7938 4.0860 -1.4075 H 0 0 -0.6667 -3.3557 1.4480 H 0 0 0.8521 -1.1866 3.0377 H 0 0 -0.1414 -0.9315 -0.6719 H 0 0 -1.5489 -0.8547 1.1948 H 0 0 1.5335 -4.5749 1.6039 H 0 0 0.6993 -4.3657 3.1642 H 0 0 5.1907 -4.5257 1.4452 H 0 0 6.2377 -0.6246 2.2372 H 0 0 5.5147 1.6067 3.1725 H 0 0 1.3862 0.9522 4.3047 H 0 0 -0.9633 0.8050 2.6685 H 0 0 -0.7080 -2.4994 4.1068 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 59 > 3.16808 > -12.19502 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3361 -3.0250 4.5486 N 0 0 0.3373 -1.8652 4.3689 C 0 0 -1.1465 -3.4722 3.5472 C 0 0 0.3276 -1.0432 3.3033 N 0 0 -1.2222 -2.6874 2.3857 C 0 0 -0.4765 -1.5175 2.3403 C 0 0 -1.9283 -2.8574 1.2197 N 0 0 -1.6212 -1.8138 0.4805 C 0 0 -0.7442 -0.9708 1.1143 N 0 0 -1.8565 -4.6502 3.6836 N 0 0 -2.7302 -0.2547 6.5870 P 0 0 -2.4852 1.3310 6.7524 O 0 0 -1.5542 2.3663 5.9354 P 0 0 -0.1196 1.6294 5.8827 O 0 0 1.2473 1.9574 5.0911 P 0 0 1.3287 1.9059 1.1405 C 0 0 3 0 0 0 1.1094 0.4870 0.9553 O 0 0 0.0049 2.6019 0.8272 C 0 0 3 0 0 0 -0.2519 0.2729 0.5488 C 0 0 3 0 0 0 -1.0203 1.4993 1.0091 C 0 0 3 0 0 0 1.8542 2.1413 2.5553 C 0 0 0.8444 1.9002 3.5261 O 0 0 1.4843 3.5320 5.3753 O 0 0 2.4027 1.0801 5.4797 O 0 0 -2.1009 2.2462 4.4201 O 0 0 -1.5248 3.7627 6.4830 O 0 0 -1.3728 -0.9178 7.1625 O 0 0 -3.0968 -0.7017 5.2018 O 0 0 -3.8250 -0.6207 7.7172 O 0 0 -2.1928 1.7302 0.2550 O 0 0 0.0261 3.0508 -0.5294 O 0 0 0.9666 -1.5574 5.1967 H 0 0 -2.0025 -1.6138 -0.5118 H 0 0 -1.7750 -5.1871 4.5362 H 0 0 -2.4569 -4.9797 2.9399 H 0 0 2.1103 2.1965 0.4290 H 0 0 -0.1932 3.4805 1.4475 H 0 0 -0.2690 0.1605 -0.5423 H 0 0 -1.2955 1.4163 2.0650 H 0 0 2.1916 3.1774 2.6608 H 0 0 2.6962 1.4707 2.7565 H 0 0 0.7674 4.1654 5.1592 H 0 0 -2.9284 2.7123 4.1755 H 0 0 -1.0792 -0.6849 8.0688 H 0 0 -4.7707 -0.4292 7.5410 H 0 0 -2.7745 0.9602 0.3730 H 0 0 0.2390 2.2957 -1.1030 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 60 > 3.17549 > -12.18761 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8138 5.3571 0.9290 N 0 0 1.9789 4.8795 0.4308 C 0 0 -0.1769 4.4722 1.2412 C 0 0 2.3291 3.6025 0.1840 N 0 0 0.0881 3.1116 1.0207 C 0 0 1.3291 2.7673 0.5060 C 0 0 -0.6778 1.9893 1.2228 N 0 0 0.0808 0.9850 0.8390 C 0 0 1.3040 1.4018 0.3900 N 0 0 -1.3844 4.9112 1.7508 N 0 0 -2.4200 -0.9797 -2.1767 P 0 0 -2.3945 -0.9066 -0.5655 O 0 0 -3.1067 -1.8042 0.5702 P 0 0 -2.3629 -3.2304 0.4720 O 0 0 -0.8640 -3.7530 0.7506 P 0 0 2.2665 -1.7247 -0.5191 C 0 0 3 0 0 0 2.3088 -0.7242 0.5147 O 0 0 1.7066 -1.0136 -1.7392 C 0 0 3 0 0 0 2.3874 0.5756 -0.1129 C 0 0 3 0 0 0 2.3879 0.3334 -1.6245 C 0 0 3 0 0 0 1.4812 -2.9444 -0.0561 C 0 0 0.0886 -2.6603 0.0288 O 0 0 -0.6425 -3.4573 2.3254 O 0 0 -0.6157 -5.1772 0.3453 O 0 0 -2.5537 -1.1759 1.9528 O 0 0 -4.6026 -1.8776 0.4753 O 0 0 -1.9008 -2.4740 -2.5097 O 0 0 -1.6738 0.1132 -2.8836 O 0 0 -3.9946 -1.0536 -2.5366 O 0 0 1.7162 1.3227 -2.3776 O 0 0 2.0270 -1.6828 -2.9431 O 0 0 2.7297 5.6274 0.1997 H 0 0 -0.2053 -0.0557 0.8674 H 0 0 -2.1172 4.2535 1.9804 H 0 0 -1.5365 5.9002 1.8940 H 0 0 3.3025 -2.0422 -0.6971 H 0 0 0.6207 -0.8920 -1.6964 H 0 0 3.3251 1.0424 0.2090 H 0 0 3.4165 0.2655 -2.0003 H 0 0 1.6143 -3.7667 -0.7665 H 0 0 1.8331 -3.2650 0.9302 H 0 0 -1.0236 -4.0789 2.9814 H 0 0 -2.9539 -0.3462 2.2895 H 0 0 -0.9389 -2.6618 -2.4715 H 0 0 -4.5227 -0.2272 -2.5239 H 0 0 2.1871 2.1626 -2.2419 H 0 0 2.9931 -1.7814 -2.9899 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 61 > 3.19212 > -12.17098 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9333 2.8161 -2.2320 N 0 0 1.1937 1.6825 -2.2346 C 0 0 3.0108 2.8927 -1.3986 C 0 0 1.3653 0.5644 -1.5047 N 0 0 3.2780 1.7749 -0.5927 C 0 0 2.4314 0.6805 -0.6979 C 0 0 4.2666 1.5345 0.3312 N 0 0 4.0269 0.3213 0.7803 C 0 0 2.9214 -0.2362 0.1933 N 0 0 3.7973 4.0286 -1.3598 N 0 0 -2.9802 2.6164 -0.5855 P 0 0 -3.5246 2.0380 0.8204 O 0 0 -4.5540 0.8343 1.1354 P 0 0 -3.7301 -0.4905 0.7185 O 0 0 -2.3668 -1.1432 1.2876 P 0 0 0.4110 -2.4990 -0.2909 C 0 0 3 0 0 0 0.9676 -1.4905 0.5721 O 0 0 1.5283 -3.5101 -0.4901 C 0 0 3 0 0 0 2.4023 -1.5575 0.4938 C 0 0 3 0 0 0 2.7447 -2.6084 -0.5542 C 0 0 3 0 0 0 -0.8365 -3.0883 0.3510 C 0 0 -1.9421 -2.2113 0.1520 O 0 0 -1.2875 0.0501 1.1329 O 0 0 -2.4840 -1.6983 2.6780 O 0 0 -4.5787 0.7715 2.7502 O 0 0 -5.9020 0.9615 0.4891 O 0 0 -4.2408 3.4041 -1.2179 O 0 0 -2.3738 1.5831 -1.4897 O 0 0 -1.9742 3.8010 -0.1434 O 0 0 3.9358 -3.3056 -0.2335 O 0 0 1.3595 -4.2649 -1.6749 O 0 0 0.3511 1.6755 -2.9175 H 0 0 4.6135 -0.1994 1.5253 H 0 0 4.5938 4.0826 -0.7396 H 0 0 3.5717 4.8135 -1.9554 H 0 0 0.1420 -2.0134 -1.2374 H 0 0 1.6032 -4.2091 0.3512 H 0 0 2.7712 -1.8341 1.4889 H 0 0 2.8703 -2.1825 -1.5564 H 0 0 -0.6937 -3.2657 1.4218 H 0 0 -1.1022 -4.0369 -0.1252 H 0 0 -1.1581 0.4611 0.2518 H 0 0 -5.1177 1.4270 3.2417 H 0 0 -4.1715 3.7536 -2.1316 H 0 0 -2.3070 4.5089 0.4484 H 0 0 3.8305 -3.7005 0.6486 H 0 0 1.2939 -3.6474 -2.4230 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 62 > 3.23153 > -12.13157 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9917 -3.7603 -0.2837 N 0 0 -2.0980 -2.4776 -0.7014 C 0 0 -1.5714 -4.0007 0.9917 C 0 0 -1.8348 -1.3471 -0.0197 N 0 0 -1.2704 -2.8847 1.7881 C 0 0 -1.4150 -1.6254 1.2253 C 0 0 -0.8433 -2.7844 3.0886 N 0 0 -0.7316 -1.4926 3.3140 C 0 0 -1.0308 -0.7436 2.2063 N 0 0 -1.4530 -5.2934 1.4663 N 0 0 1.7493 -1.2730 -2.2656 P 0 0 0.3283 -0.6826 -2.7461 O 0 0 -0.1262 0.1277 -4.0654 P 0 0 0.6347 1.5503 -3.9664 O 0 0 0.4003 2.7780 -2.9408 P 0 0 0.5218 1.9438 0.8604 C 0 0 3 0 0 0 -0.6121 1.0669 0.7747 O 0 0 0.3906 2.6109 2.2127 C 0 0 3 0 0 0 -1.0302 0.7083 2.1074 C 0 0 3 0 0 0 -0.0932 1.4530 3.0629 C 0 0 3 0 0 0 0.4976 2.9057 -0.3151 C 0 0 0.6963 2.1338 -1.4924 O 0 0 1.6735 3.7378 -3.2071 O 0 0 -0.9334 3.4526 -3.0827 O 0 0 0.6398 -0.6292 -5.2709 O 0 0 -1.6128 0.2328 -4.2460 O 0 0 2.7225 0.0166 -2.2118 O 0 0 2.2793 -2.4024 -3.1004 O 0 0 1.5389 -1.6411 -0.7068 O 0 0 -0.7851 1.9364 4.2020 O 0 0 1.6210 3.1374 2.6708 O 0 0 -2.4384 -2.3441 -1.7226 H 0 0 -0.4356 -1.0556 4.2575 H 0 0 -1.6798 -6.0706 0.8611 H 0 0 -1.1413 -5.4691 2.4118 H 0 0 1.4239 1.3204 0.8037 H 0 0 -0.3479 3.4213 2.2037 H 0 0 -2.0742 1.0202 2.2326 H 0 0 0.7527 0.8460 3.4057 H 0 0 1.2981 3.6477 -0.2409 H 0 0 -0.4694 3.4143 -0.3841 H 0 0 2.5747 3.3549 -3.1516 H 0 0 1.6144 -0.7297 -5.2257 H 0 0 2.4572 0.7870 -1.6661 H 0 0 1.0972 -2.4855 -0.4748 H 0 0 -1.1660 1.1700 4.6628 H 0 0 2.2765 2.4193 2.6780 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 63 > 3.25011 > -12.11299 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3727 -0.0916 2.9495 N 0 0 -2.1391 -0.5225 1.6886 C 0 0 -1.3158 0.0413 3.8002 C 0 0 -0.9661 -0.8503 1.1137 N 0 0 -0.0458 -0.2866 3.3003 C 0 0 0.0467 -0.7125 1.9820 C 0 0 1.1936 -0.2659 3.8908 N 0 0 2.0233 -0.6704 2.9542 C 0 0 1.3783 -0.9536 1.7768 N 0 0 -1.5020 0.4802 5.0975 N 0 0 -0.4757 3.1229 -0.0835 P 0 0 -1.4430 1.9086 -0.5225 O 0 0 -2.5611 1.8226 -1.6843 P 0 0 -1.7374 2.0074 -3.0568 O 0 0 -0.5244 1.1940 -3.7400 P 0 0 1.9945 -0.9857 -1.6930 C 0 0 3 0 0 0 1.9849 -0.3469 -0.4053 O 0 0 1.1208 -2.2218 -1.5056 C 0 0 3 0 0 0 2.0414 -1.4033 0.5696 C 0 0 3 0 0 0 1.4640 -2.6635 -0.0895 C 0 0 3 0 0 0 1.5913 -0.0003 -2.7801 C 0 0 0.3296 0.5917 -2.5058 O 0 0 -1.2459 -0.1068 -4.3748 O 0 0 0.2678 1.9997 -4.7293 O 0 0 -2.9914 0.2653 -1.6858 O 0 0 -3.7051 2.7791 -1.5118 O 0 0 -1.4850 4.2022 0.5722 O 0 0 0.3856 3.6755 -1.1817 O 0 0 0.3470 2.5640 1.1885 O 0 0 2.4780 -3.6638 -0.1493 O 0 0 -0.2626 -1.9102 -1.5852 O 0 0 -3.0157 -0.6135 1.0568 H 0 0 3.0938 -0.7744 3.0695 H 0 0 -2.4329 0.7076 5.4192 H 0 0 -0.7165 0.5796 5.7261 H 0 0 3.0282 -1.3045 -1.8844 H 0 0 1.3367 -2.9811 -2.2635 H 0 0 3.0998 -1.5505 0.8206 H 0 0 0.6090 -3.0916 0.4431 H 0 0 1.5645 -0.5037 -3.7524 H 0 0 2.3213 0.8144 -2.8289 H 0 0 -1.7927 -0.6807 -3.7981 H 0 0 -2.2952 -0.4217 -1.7481 H 0 0 -2.0709 3.9172 1.3054 H 0 0 1.1259 1.9889 1.0324 H 0 0 2.7075 -3.8987 0.7662 H 0 0 -0.4392 -1.1842 -0.9632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 64 > 3.31299 > -12.05011 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8207 3.2978 0.3782 N 0 0 -1.4121 2.5164 -0.6467 C 0 0 -0.9737 3.4907 1.4282 C 0 0 -0.2437 1.8643 -0.7941 N 0 0 0.2784 2.8583 1.3674 C 0 0 0.5667 2.0792 0.2534 C 0 0 1.3321 2.8594 2.2463 N 0 0 2.2435 2.0994 1.6823 C 0 0 1.8310 1.5995 0.4693 N 0 0 -1.3449 4.2796 2.5008 N 0 0 -2.8111 -1.2027 -1.9133 P 0 0 -2.2359 -0.6775 -0.5002 O 0 0 -2.5839 -1.1155 1.0134 P 0 0 -2.0144 -2.6178 1.1515 O 0 0 -0.5269 -3.2401 1.0880 P 0 0 2.2939 -1.5146 -0.9242 C 0 0 3 0 0 0 2.4930 -0.6176 0.1818 O 0 0 1.6115 -0.6604 -1.9785 C 0 0 3 0 0 0 2.6499 0.7203 -0.3430 C 0 0 3 0 0 0 2.3696 0.6492 -1.8480 C 0 0 3 0 0 0 1.5200 -2.7423 -0.4664 C 0 0 0.2025 -2.3814 -0.0725 O 0 0 0.1668 -2.6956 2.4442 O 0 0 -0.4739 -4.7294 0.9098 O 0 0 -1.5714 -0.2301 1.9095 O 0 0 -4.0305 -0.9638 1.3842 O 0 0 -1.9309 -0.3989 -3.0052 O 0 0 -4.2950 -1.0791 -2.0953 O 0 0 -2.2405 -2.7109 -2.0281 O 0 0 3.6166 0.5451 -2.5403 O 0 0 1.6766 -1.2239 -3.2710 O 0 0 -2.1242 2.3970 -1.4559 H 0 0 3.2149 1.8710 2.0999 H 0 0 -0.7152 4.4222 3.2789 H 0 0 -2.2561 4.7172 2.5075 H 0 0 3.2823 -1.8469 -1.2677 H 0 0 0.5596 -0.5007 -1.7254 H 0 0 3.6915 1.0159 -0.1638 H 0 0 1.8427 1.5051 -2.2757 H 0 0 2.0338 -3.2080 0.3816 H 0 0 1.4421 -3.4738 -1.2766 H 0 0 -0.0428 -3.1393 3.2934 H 0 0 -0.6093 -0.2789 1.7252 H 0 0 -2.1637 0.5314 -3.2102 H 0 0 -2.6828 -3.4243 -1.5207 H 0 0 4.0902 1.3846 -2.4106 H 0 0 2.6145 -1.3167 -3.5099 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 65 > 3.32183 > -12.04127 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1071 -2.8841 4.6545 N 0 0 -5.1354 -1.8258 3.8102 C 0 0 -3.9316 -3.5563 4.8230 C 0 0 -4.1335 -1.3092 3.0729 N 0 0 -2.8216 -3.0955 4.0985 C 0 0 -2.9991 -1.9999 3.2661 C 0 0 -1.5204 -3.5351 4.0471 N 0 0 -0.9182 -2.7241 3.2037 C 0 0 -1.7738 -1.7831 2.6954 N 0 0 -3.8522 -4.6422 5.6744 N 0 0 4.3062 1.5233 -6.2220 P 0 0 3.2736 1.4318 -4.9875 O 0 0 2.3516 2.5386 -4.2622 P 0 0 1.6152 1.7363 -3.0714 O 0 0 0.5242 0.5471 -3.1156 P 0 0 0.6149 -0.4080 0.7000 C 0 0 3 0 0 0 -0.5408 -1.2627 0.7608 O 0 0 0.1697 0.9218 1.2897 C 0 0 3 0 0 0 -1.4449 -0.7328 1.7491 C 0 0 3 0 0 0 -0.7590 0.4655 2.3947 C 0 0 3 0 0 0 1.1268 -0.3332 -0.7312 C 0 0 0.1470 0.2694 -1.5688 O 0 0 -0.7989 1.2761 -3.6928 O 0 0 0.9500 -0.6651 -3.8924 O 0 0 3.4160 3.4700 -3.4794 O 0 0 1.4263 3.2860 -5.1776 O 0 0 3.4225 2.1461 -7.4244 O 0 0 4.9841 0.2298 -6.5693 O 0 0 5.3175 2.7239 -5.8414 O 0 0 -1.6885 1.4834 2.7224 O 0 0 1.2606 1.6768 1.7824 O 0 0 -6.0947 -1.3285 3.7157 H 0 0 0.1266 -2.7721 2.9283 H 0 0 -4.6758 -4.9439 6.1771 H 0 0 -2.9806 -5.1394 5.7978 H 0 0 1.3957 -0.8661 1.3206 H 0 0 -0.3726 1.5434 0.5685 H 0 0 -2.3681 -0.4494 1.2303 H 0 0 -0.2010 0.2074 3.3027 H 0 0 1.3251 -1.3396 -1.1139 H 0 0 2.0484 0.2558 -0.7771 H 0 0 -1.1337 2.0773 -3.2367 H 0 0 4.0439 3.0478 -2.8552 H 0 0 2.9565 2.9967 -7.2782 H 0 0 6.0525 2.5454 -5.2168 H 0 0 -2.3154 1.1101 3.3655 H 0 0 1.7370 1.1350 2.4342 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 66 > 3.33694 > -12.02616 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2165 -2.3014 2.7546 N 0 0 3.0184 -0.9673 2.8608 C 0 0 2.3819 -3.0245 1.9541 C 0 0 2.0791 -0.2077 2.2678 N 0 0 1.3627 -2.3227 1.2908 C 0 0 1.2773 -0.9519 1.4925 C 0 0 0.3758 -2.7489 0.4359 N 0 0 -0.2998 -1.6633 0.1278 C 0 0 0.2079 -0.5457 0.7405 N 0 0 2.5429 -4.3902 1.8135 N 0 0 1.0956 1.0726 6.2263 P 0 0 1.9023 2.1075 5.2868 O 0 0 2.7711 3.4171 5.6516 P 0 0 3.2295 4.0258 4.2283 O 0 0 3.9547 3.3224 2.9683 P 0 0 0.4927 2.8674 1.2076 C 0 0 3 0 0 0 0.7098 1.7305 0.3534 O 0 0 -0.1776 2.2892 2.4406 C 0 0 3 0 0 0 -0.3535 0.7865 0.6027 C 0 0 3 0 0 0 -1.1243 1.2716 1.8329 C 0 0 3 0 0 0 1.8017 3.5992 1.4699 C 0 0 2.7525 2.7262 2.0671 O 0 0 4.5323 4.5691 2.1145 O 0 0 4.9982 2.3128 3.3518 O 0 0 1.6682 4.4775 6.1728 O 0 0 3.8981 3.1684 6.6113 O 0 0 -0.1430 1.9449 6.7882 O 0 0 1.9338 0.4162 7.2844 O 0 0 0.3969 0.0431 5.1964 O 0 0 -2.3208 1.9188 1.4025 O 0 0 -0.8244 3.2781 3.2120 O 0 0 3.7081 -0.4416 3.5121 H 0 0 -1.1603 -1.6258 -0.5264 H 0 0 3.2887 -4.8593 2.3090 H 0 0 1.9224 -4.9245 1.2205 H 0 0 -0.1848 3.5584 0.6888 H 0 0 0.5531 1.7775 3.0703 H 0 0 -0.9861 0.7791 -0.2932 H 0 0 -1.4095 0.4846 2.5379 H 0 0 1.6279 4.4647 2.1174 H 0 0 2.2298 3.9456 0.5238 H 0 0 3.9295 5.3005 1.8626 H 0 0 0.9066 4.6921 5.5932 H 0 0 -0.7296 2.4017 6.1487 H 0 0 -0.0499 -0.7542 5.5521 H 0 0 -2.8828 1.2424 0.9870 H 0 0 -1.3435 2.8209 3.8953 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 67 > 3.3931 > -11.97 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9852 -1.2428 2.2288 N 0 0 3.7538 -0.1011 1.5414 C 0 0 2.9216 -2.0178 2.5835 C 0 0 2.5783 0.4160 1.1395 N 0 0 1.6466 -1.5699 2.2030 C 0 0 1.5560 -0.3743 1.5021 C 0 0 0.4020 -2.1170 2.3938 N 0 0 -0.4285 -1.2831 1.8085 C 0 0 0.2183 -0.2010 1.2624 N 0 0 3.1063 -3.1923 3.2883 N 0 0 1.8996 1.3480 5.4993 P 0 0 2.6038 2.3170 4.4186 O 0 0 4.1303 2.8269 4.2932 P 0 0 4.0761 4.0472 3.2427 O 0 0 3.7254 4.1201 1.6707 P 0 0 0.1738 3.0947 0.3368 C 0 0 3 0 0 0 0.5103 1.7527 -0.0559 O 0 0 -0.5870 2.9331 1.6411 C 0 0 3 0 0 0 -0.4597 0.8485 0.5144 C 0 0 3 0 0 0 -1.4143 1.6953 1.3599 C 0 0 3 0 0 0 1.4307 3.9531 0.4115 C 0 0 2.1857 3.6402 1.5754 O 0 0 3.6645 5.7132 1.3934 O 0 0 4.6778 3.3728 0.7832 O 0 0 4.3948 3.5717 5.7043 O 0 0 5.1292 1.7559 3.9668 O 0 0 0.4200 1.1082 4.8945 O 0 0 1.9068 1.8622 6.9095 O 0 0 2.6171 -0.0856 5.3085 O 0 0 -2.5502 2.0393 0.5680 O 0 0 -1.3598 4.0725 1.9496 O 0 0 4.6358 0.4735 1.2812 H 0 0 -1.5016 -1.4052 1.7474 H 0 0 4.0411 -3.4777 3.5465 H 0 0 2.3165 -3.7647 3.5543 H 0 0 -0.4718 3.5097 -0.4481 H 0 0 0.0931 2.7280 2.4752 H 0 0 -0.9709 0.3500 -0.3178 H 0 0 -1.7814 1.2190 2.2738 H 0 0 1.1566 5.0113 0.4659 H 0 0 2.0560 3.7899 -0.4726 H 0 0 3.0775 6.2677 1.9502 H 0 0 3.7799 4.2817 5.9867 H 0 0 0.3319 0.7524 3.9856 H 0 0 3.5018 -0.2310 5.7061 H 0 0 -3.0301 1.2154 0.3763 H 0 0 -1.9106 3.8518 2.7199 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 68 > 3.39959 > -11.96351 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1737 0.8551 1.4412 N 0 0 2.9359 0.6893 1.9632 C 0 0 4.5256 0.1205 0.3470 C 0 0 1.9479 -0.1256 1.5463 N 0 0 3.5622 -0.7606 -0.1692 C 0 0 2.3296 -0.8213 0.4633 C 0 0 3.5996 -1.6291 -1.2307 N 0 0 2.4168 -2.2070 -1.2447 C 0 0 1.5964 -1.7347 -0.2555 N 0 0 5.7802 0.2486 -0.2190 N 0 0 -4.1123 1.7303 2.0404 P 0 0 -2.6646 1.6769 1.3328 O 0 0 -1.2294 2.2717 1.7658 P 0 0 -0.2703 1.9096 0.5216 O 0 0 -0.4078 2.0545 -1.0782 P 0 0 -1.7758 -1.0497 -0.5444 C 0 0 3 0 0 0 -0.5578 -0.9542 0.2238 O 0 0 -1.9275 -2.5297 -0.8552 C 0 0 3 0 0 0 0.2337 -2.1466 0.0382 C 0 0 3 0 0 0 -0.4876 -2.9647 -1.0325 C 0 0 3 0 0 0 -1.6276 -0.1813 -1.7920 C 0 0 -1.7300 1.2001 -1.4538 O 0 0 -0.9069 3.5808 -1.2730 O 0 0 0.8298 1.7091 -1.8546 O 0 0 -1.4329 3.8708 1.6464 O 0 0 -0.7367 1.8002 3.1021 O 0 0 -4.5493 3.2789 1.8864 O 0 0 -4.1595 1.1965 3.4414 O 0 0 -5.0689 0.9716 0.9812 O 0 0 -0.3381 -4.3586 -0.8486 O 0 0 -2.5040 -3.1617 0.2875 O 0 0 2.7096 1.2959 2.8332 H 0 0 2.1177 -2.9703 -1.9502 H 0 0 6.0400 -0.2973 -1.0293 H 0 0 6.4444 0.8971 0.1810 H 0 0 -2.5883 -0.6774 0.0877 H 0 0 -2.5657 -2.7449 -1.7165 H 0 0 0.2764 -2.6829 0.9944 H 0 0 -0.1587 -2.7066 -2.0454 H 0 0 -0.6785 -0.3555 -2.3075 H 0 0 -2.4401 -0.3918 -2.4951 H 0 0 -0.2489 4.3051 -1.2101 H 0 0 -0.7219 4.4640 1.9698 H 0 0 -5.3848 3.5791 2.3037 H 0 0 -5.0466 -0.0082 0.9412 H 0 0 0.6119 -4.5621 -0.8770 H 0 0 -2.4893 -4.1202 0.1243 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 69 > 3.44409 > -11.91901 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8144 4.5131 -2.3009 N 0 0 1.6665 3.5233 -2.6578 C 0 0 -0.2818 4.1960 -1.5530 C 0 0 1.5969 2.2084 -2.3735 N 0 0 -0.4485 2.8475 -1.2020 C 0 0 0.5078 1.9411 -1.6358 C 0 0 -1.4248 2.2082 -0.4766 N 0 0 -1.0720 0.9402 -0.4697 C 0 0 0.0959 0.7277 -1.1518 N 0 0 -1.1817 5.1708 -1.1656 N 0 0 3.5292 -4.8619 -1.7637 P 0 0 3.4948 -5.9994 -0.6189 O 0 0 2.3308 -6.5089 0.3768 P 0 0 1.6235 -5.1480 0.8761 O 0 0 0.5701 -4.8668 2.0665 P 0 0 0.0890 -2.6317 -0.5675 C 0 0 3 0 0 0 0.6094 -1.3510 -0.1738 O 0 0 -0.6508 -2.3726 -1.8691 C 0 0 3 0 0 0 0.7747 -0.5406 -1.3564 C 0 0 3 0 0 0 0.2274 -1.3352 -2.5421 C 0 0 3 0 0 0 -0.8069 -3.1945 0.5263 C 0 0 -0.0605 -3.4190 1.7184 O 0 0 -0.6248 -5.9195 1.7818 O 0 0 1.1675 -4.9736 3.4399 O 0 0 1.2373 -7.1526 -0.6249 O 0 0 2.8040 -7.4256 1.4661 O 0 0 3.6374 -3.4870 -0.9211 O 0 0 2.4037 -4.9296 -2.7527 O 0 0 5.0090 -5.0274 -2.3928 O 0 0 1.3088 -1.9444 -3.2436 O 0 0 -0.8351 -3.5408 -2.6398 O 0 0 2.5197 3.8324 -3.2521 H 0 0 -1.6228 0.1431 0.0100 H 0 0 -1.0270 6.1310 -1.4405 H 0 0 -1.9926 4.9335 -0.6106 H 0 0 0.9402 -3.3006 -0.7207 H 0 0 -1.6348 -1.9342 -1.6649 H 0 0 1.8458 -0.3292 -1.4563 H 0 0 -0.3213 -0.7317 -3.2713 H 0 0 -1.5930 -2.4773 0.7837 H 0 0 -1.2885 -4.1207 0.1987 H 0 0 -1.3120 -6.0526 2.4690 H 0 0 0.4746 -7.6373 -0.2434 H 0 0 3.6329 -2.6320 -1.4014 H 0 0 5.2557 -4.4859 -3.1725 H 0 0 1.8196 -2.4840 -2.6180 H 0 0 0.0420 -3.9069 -2.8453 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 70 > 3.45971 > -11.90339 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7563 -1.8795 -2.5059 N 0 0 -0.8997 -1.6034 -1.4952 C 0 0 -2.9818 -1.2829 -2.5036 C 0 0 -1.0754 -0.7862 -0.4379 N 0 0 -3.2705 -0.4171 -1.4375 C 0 0 -2.2935 -0.2230 -0.4698 C 0 0 -4.3948 0.3160 -1.1471 N 0 0 -4.1126 0.9403 -0.0249 C 0 0 -2.8502 0.6498 0.4265 N 0 0 -3.8938 -1.5304 -3.5125 N 0 0 3.5305 -1.4412 -3.0683 P 0 0 2.3451 -0.5449 -2.4445 O 0 0 2.3333 0.8857 -1.7010 P 0 0 3.1354 0.6542 -0.3210 O 0 0 2.7764 -0.1600 1.0256 P 0 0 -0.2209 1.9752 2.4323 C 0 0 3 0 0 0 -1.0961 1.9522 1.2817 O 0 0 -0.8224 1.0167 3.4663 C 0 0 3 0 0 0 -2.2664 1.2015 1.6311 C 0 0 3 0 0 0 -1.8064 0.1895 2.6640 C 0 0 3 0 0 0 1.2041 1.6992 1.9680 C 0 0 1.3169 0.3711 1.4743 O 0 0 2.4770 -1.6604 0.5042 O 0 0 3.8311 -0.0862 2.0919 O 0 0 3.3507 1.7845 -2.5795 O 0 0 0.9690 1.4902 -1.5391 O 0 0 4.5030 -1.7450 -1.8136 O 0 0 4.2287 -0.8344 -4.2504 O 0 0 2.8468 -2.8750 -3.3637 O 0 0 -2.8770 -0.2485 3.4816 O 0 0 0.1260 0.1894 4.1127 O 0 0 0.0561 -2.1125 -1.5476 H 0 0 -4.7783 1.6109 0.5018 H 0 0 -3.6498 -2.1601 -4.2647 H 0 0 -4.8028 -1.0874 -3.5054 H 0 0 -0.2577 2.9964 2.8301 H 0 0 -1.3500 1.5823 4.2447 H 0 0 -2.9987 1.8960 2.0637 H 0 0 -1.3153 -0.6902 2.2351 H 0 0 1.9086 1.8351 2.7949 H 0 0 1.4751 2.3865 1.1600 H 0 0 1.7990 -1.7926 -0.1907 H 0 0 4.2628 1.4579 -2.7324 H 0 0 4.1248 -2.1601 -1.0095 H 0 0 2.3041 -2.9839 -4.1735 H 0 0 -3.5247 -0.6864 2.9035 H 0 0 0.7329 0.7684 4.6044 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 71 > 3.45972 > -11.90338 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1216 -0.4143 0.2945 N 0 0 4.9557 -1.0873 0.4296 C 0 0 6.1434 0.7072 -0.4816 C 0 0 3.7557 -0.8057 -0.1104 N 0 0 4.9379 1.0878 -1.0919 C 0 0 3.8162 0.3026 -0.8639 C 0 0 4.6306 2.1443 -1.9143 N 0 0 3.3490 2.0098 -2.1771 C 0 0 2.8069 0.9108 -1.5604 N 0 0 7.3098 1.4299 -0.6483 N 0 0 0.8231 2.2029 2.5866 P 0 0 0.1825 0.8241 3.1257 O 0 0 0.4164 0.0033 4.4956 P 0 0 -0.2029 -1.4556 4.1786 O 0 0 0.1059 -2.5436 3.0252 P 0 0 0.3400 -1.3087 -0.6919 C 0 0 3 0 0 0 0.9917 -0.0578 -0.4064 O 0 0 0.9536 -1.7742 -2.0015 C 0 0 3 0 0 0 1.4070 0.5342 -1.6527 C 0 0 3 0 0 0 1.0996 -0.4702 -2.7610 C 0 0 3 0 0 0 0.5625 -2.2795 0.4579 C 0 0 0.0311 -1.7054 1.6456 O 0 0 1.6802 -2.8626 3.2190 O 0 0 -0.7777 -3.7567 3.0703 O 0 0 2.0120 -0.2560 4.5195 O 0 0 -0.1298 0.6582 5.7300 O 0 0 2.3022 1.7957 2.0810 O 0 0 0.7871 3.3314 3.5753 O 0 0 0.0148 2.4815 1.2155 O 0 0 -0.1416 -0.0969 -3.3587 O 0 0 0.1509 -2.7118 -2.6864 O 0 0 4.9948 -1.9710 1.0572 H 0 0 2.7629 2.6722 -2.7997 H 0 0 7.3229 2.2630 -1.2208 H 0 0 8.1566 1.1244 -0.1886 H 0 0 -0.7338 -1.1063 -0.7942 H 0 0 1.9461 -2.2099 -1.8361 H 0 0 0.8355 1.4625 -1.7732 H 0 0 1.8500 -0.5116 -3.5563 H 0 0 1.6303 -2.4580 0.6145 H 0 0 0.0649 -3.2354 0.2671 H 0 0 2.3180 -2.1175 3.2144 H 0 0 2.6059 0.4746 4.7945 H 0 0 2.9174 2.5032 1.7929 H 0 0 -0.0226 1.7747 0.5369 H 0 0 -0.3922 -0.8106 -3.9700 H 0 0 0.0538 -3.4912 -2.1136 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 72 > 3.4708 > -11.8923 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5707 -3.8034 3.2072 N 0 0 -0.0857 -2.6580 3.5083 C 0 0 1.3863 -3.8235 2.1134 C 0 0 -0.0592 -1.4772 2.8610 N 0 0 1.4856 -2.6385 1.3681 C 0 0 0.7493 -1.5422 1.7919 C 0 0 2.2077 -2.3274 0.2411 N 0 0 1.9174 -1.0696 -0.0158 C 0 0 1.0259 -0.5535 0.8859 N 0 0 2.0788 -4.9684 1.7667 N 0 0 -2.9102 -1.8966 -0.6471 P 0 0 -2.5826 -0.3599 -1.0057 O 0 0 -2.7578 0.4804 -2.3719 P 0 0 -1.9299 1.8396 -2.1175 O 0 0 -2.1199 3.0179 -1.0322 P 0 0 1.0875 2.5401 -0.5113 C 0 0 3 0 0 0 0.3973 1.2809 -0.4516 O 0 0 1.0995 3.0644 0.9137 C 0 0 3 0 0 0 0.4693 0.7875 0.8990 C 0 0 3 0 0 0 1.3034 1.7834 1.6959 C 0 0 3 0 0 0 0.4486 3.4553 -1.5510 C 0 0 -0.8204 3.9694 -1.1644 O 0 0 -3.3001 3.9206 -1.6724 O 0 0 -2.4109 2.5487 0.3640 O 0 0 -1.8379 -0.3194 -3.4338 O 0 0 -4.1799 0.6827 -2.8061 O 0 0 -1.6913 -2.7180 -1.3207 O 0 0 -4.2743 -2.3677 -1.0589 O 0 0 -2.6113 -2.0234 0.9347 O 0 0 0.8217 1.9241 3.0211 O 0 0 2.1634 3.9707 1.1335 O 0 0 -0.7179 -2.6992 4.3886 H 0 0 2.3202 -0.4926 -0.8371 H 0 0 1.9782 -5.8029 2.3284 H 0 0 2.6818 -4.9807 0.9553 H 0 0 2.1114 2.3252 -0.8454 H 0 0 0.1610 3.5486 1.2053 H 0 0 -0.5563 0.7078 1.2772 H 0 0 2.3654 1.5134 1.7447 H 0 0 0.3380 2.9361 -2.5086 H 0 0 1.0973 4.3209 -1.7202 H 0 0 -3.1874 4.2683 -2.5824 H 0 0 -0.8970 -0.4860 -3.2127 H 0 0 -0.7706 -2.4776 -1.0832 H 0 0 -3.2824 -1.6997 1.5724 H 0 0 0.8939 1.0553 3.4517 H 0 0 2.0148 4.7413 0.5596 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 73 > 3.52924 > -11.83386 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5619 2.2903 -0.4848 N 0 0 4.1573 1.7053 0.6673 C 0 0 3.9765 1.9060 -1.6558 C 0 0 3.2185 0.7558 0.8455 N 0 0 2.9829 0.9174 -1.5795 C 0 0 2.6682 0.4082 -0.3284 C 0 0 2.2167 0.3192 -2.5497 N 0 0 1.4517 -0.5350 -1.9038 C 0 0 1.6860 -0.5205 -0.5551 N 0 0 4.3551 2.4745 -2.8577 N 0 0 4.1630 -7.9235 -3.0931 P 0 0 2.8635 -6.9840 -3.2712 O 0 0 1.3773 -7.0884 -2.6520 P 0 0 0.5554 -5.8910 -3.3541 O 0 0 0.7276 -4.2874 -3.3058 P 0 0 -0.4246 -3.1649 0.2815 C 0 0 3 0 0 0 -0.2490 -1.7622 -0.0114 O 0 0 0.7230 -3.5438 1.2110 C 0 0 3 0 0 0 1.0403 -1.3331 0.4632 C 0 0 3 0 0 0 1.8266 -2.5867 0.8173 C 0 0 3 0 0 0 -0.5367 -3.9296 -1.0380 C 0 0 0.6990 -3.8974 -1.7386 O 0 0 2.2769 -4.0580 -3.7106 O 0 0 -0.2433 -3.5320 -4.1670 O 0 0 0.7682 -8.4153 -3.3465 O 0 0 1.3240 -7.0944 -1.1522 O 0 0 3.7663 -9.2790 -3.8778 O 0 0 4.6246 -8.1117 -1.6785 O 0 0 5.2498 -7.2339 -4.0717 O 0 0 2.7017 -2.3655 1.9108 O 0 0 1.1162 -4.8982 1.1183 O 0 0 4.6576 2.0489 1.5664 H 0 0 0.7171 -1.1795 -2.3658 H 0 0 5.0720 3.1871 -2.8702 H 0 0 3.9210 2.1852 -3.7237 H 0 0 -1.3793 -3.2693 0.8099 H 0 0 0.4299 -3.3627 2.2527 H 0 0 0.8746 -0.6875 1.3342 H 0 0 2.4217 -2.9745 -0.0168 H 0 0 -0.8080 -4.9744 -0.8588 H 0 0 -1.3074 -3.4686 -1.6648 H 0 0 2.9736 -4.5170 -3.1951 H 0 0 0.7739 -8.4819 -4.3251 H 0 0 3.1631 -9.9185 -3.4427 H 0 0 6.1701 -7.5733 -4.0710 H 0 0 3.3437 -1.6879 1.6389 H 0 0 1.4743 -5.0533 0.2280 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 74 > 3.55578 > -11.80732 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7783 -1.7398 2.5323 N 0 0 -2.2893 -1.4699 1.3000 C 0 0 -1.9150 -1.7612 3.5876 C 0 0 -1.0203 -1.2057 0.9382 N 0 0 -0.5641 -1.4933 3.3158 C 0 0 -0.2033 -1.2294 2.0014 C 0 0 0.5327 -1.4360 4.1407 N 0 0 1.5382 -1.1343 3.3488 C 0 0 1.1436 -0.9901 2.0424 N 0 0 -2.3661 -2.0326 4.8655 N 0 0 -0.8060 2.8810 1.0597 P 0 0 -1.4401 1.8591 -0.0158 O 0 0 -2.5094 2.0822 -1.2036 P 0 0 -2.8107 0.6089 -1.7817 O 0 0 -2.0065 -0.3528 -2.7951 P 0 0 1.6434 -0.3411 -1.3163 C 0 0 3 0 0 0 1.3381 0.1747 -0.0089 O 0 0 1.8595 -1.8285 -1.0856 C 0 0 3 0 0 0 2.0434 -0.6298 0.9600 C 0 0 3 0 0 0 2.6344 -1.8305 0.2191 C 0 0 3 0 0 0 0.5386 0.0207 -2.3001 C 0 0 -0.6355 -0.7327 -2.0313 O 0 0 -2.8532 -1.7296 -2.7285 O 0 0 -1.8442 0.1957 -4.1834 O 0 0 -3.8738 2.4497 -0.4169 O 0 0 -2.1025 3.0898 -2.2390 O 0 0 -0.1656 4.0551 0.1512 O 0 0 0.1598 2.2657 2.0295 O 0 0 -2.0728 3.6001 1.7582 O 0 0 4.0158 -1.5803 -0.0352 O 0 0 2.5405 -2.4581 -2.1493 O 0 0 -3.0196 -1.4643 0.4984 H 0 0 2.5659 -1.0045 3.6607 H 0 0 -3.3473 -2.2198 5.0202 H 0 0 -1.7249 -2.0461 5.6469 H 0 0 2.5686 0.1446 -1.6540 H 0 0 0.9072 -2.3469 -0.9298 H 0 0 2.8231 0.0078 1.3943 H 0 0 2.5636 -2.7836 0.7523 H 0 0 0.8585 -0.2048 -3.3225 H 0 0 0.2991 1.0862 -2.2271 H 0 0 -3.0106 -2.1477 -1.8556 H 0 0 -4.2040 1.8323 0.2700 H 0 0 -0.7394 4.5228 -0.4924 H 0 0 -2.5558 3.1237 2.4665 H 0 0 4.4682 -1.5530 0.8254 H 0 0 3.4093 -2.0316 -2.2429 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 75 > 3.55733 > -11.80577 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.1539 -0.8564 -2.7549 N 0 0 6.3668 0.2354 -2.6066 C 0 0 6.6878 -2.0630 -2.3209 C 0 0 5.1346 0.3190 -2.0688 N 0 0 5.4090 -2.0848 -1.7430 C 0 0 4.7158 -0.8867 -1.6534 C 0 0 4.6641 -3.1131 -1.2191 N 0 0 3.5421 -2.5538 -0.8188 C 0 0 3.5239 -1.2052 -1.0559 N 0 0 7.4532 -3.2066 -2.4510 N 0 0 -4.8771 0.5451 -1.1248 P 0 0 -4.3639 -0.3873 0.0892 O 0 0 -4.3872 -1.9889 0.2842 P 0 0 -3.7503 -2.2016 1.7534 O 0 0 -2.3026 -1.8207 2.3623 P 0 0 0.5124 -0.8829 0.4052 C 0 0 3 0 0 0 1.9164 -0.6120 0.5496 O 0 0 0.2885 -1.1940 -1.0681 C 0 0 3 0 0 0 2.4557 -0.2719 -0.7436 C 0 0 3 0 0 0 1.2815 -0.2564 -1.7202 C 0 0 3 0 0 0 0.1088 -2.0097 1.3453 C 0 0 -1.2743 -2.2939 1.2085 O 0 0 -2.2805 -0.2059 2.2747 O 0 0 -2.0438 -2.3786 3.7313 O 0 0 -5.9522 -2.3230 0.5129 O 0 0 -3.7259 -2.7781 -0.8069 O 0 0 -4.6144 2.0412 -0.5733 O 0 0 -4.2538 0.2360 -2.4537 O 0 0 -6.4848 0.3956 -1.0628 O 0 0 1.6319 -0.6589 -3.0289 O 0 0 -1.0327 -0.8952 -1.4794 O 0 0 6.7863 1.1672 -2.9703 H 0 0 2.7185 -3.0779 -0.3548 H 0 0 7.1047 -4.0995 -2.1292 H 0 0 8.3699 -3.1495 -2.8730 H 0 0 -0.0382 0.0262 0.6788 H 0 0 0.5063 -2.2374 -1.3228 H 0 0 2.9052 0.7239 -0.6622 H 0 0 0.8605 0.7552 -1.7818 H 0 0 0.6703 -2.9227 1.1203 H 0 0 0.3512 -1.7478 2.3817 H 0 0 -1.5371 0.2808 2.6900 H 0 0 -6.5479 -2.3531 -0.2658 H 0 0 -4.7588 2.8010 -1.1765 H 0 0 -7.0278 0.8157 -1.7634 H 0 0 0.8105 -0.7155 -3.5465 H 0 0 -1.6335 -1.4594 -0.9633 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 76 > 3.56479 > -11.79831 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3748 -3.9291 2.1968 N 0 0 -0.6878 -2.9958 1.2677 C 0 0 0.6859 -3.6997 3.0233 C 0 0 -0.0863 -1.8158 1.0233 N 0 0 1.3858 -2.4958 2.8477 C 0 0 0.9498 -1.6291 1.8556 C 0 0 2.4804 -1.9768 3.4969 N 0 0 2.7088 -0.8212 2.9112 C 0 0 1.8070 -0.5626 1.9127 N 0 0 1.0460 -4.6235 3.9863 N 0 0 -2.1213 -1.2350 -3.1216 P 0 0 -2.3645 -1.1312 -1.5351 O 0 0 -3.4003 -0.3387 -0.5911 P 0 0 -3.2363 1.2145 -1.0034 O 0 0 -3.3473 2.5552 -0.1109 P 0 0 0.0270 1.4735 -0.1697 C 0 0 3 0 0 0 0.5038 1.2420 1.1673 O 0 0 1.2561 1.4295 -1.0625 C 0 0 3 0 0 0 1.8024 0.6284 1.0848 C 0 0 3 0 0 0 2.0901 0.3636 -0.3879 C 0 0 3 0 0 0 -0.7072 2.8049 -0.2347 C 0 0 -1.8886 2.7499 0.5586 O 0 0 -3.4700 3.7371 -1.2081 O 0 0 -4.4788 2.5347 0.8769 O 0 0 -4.8587 -0.7209 -1.1722 O 0 0 -3.2312 -0.6067 0.8765 O 0 0 -3.3869 -2.0781 -3.6687 O 0 0 -0.7941 -1.8194 -3.5112 O 0 0 -2.3829 0.2510 -3.6976 O 0 0 3.4648 0.5373 -0.6858 O 0 0 0.9306 1.0562 -2.3883 O 0 0 -1.5379 -3.2319 0.6368 H 0 0 3.5059 -0.1359 3.1660 H 0 0 0.5164 -5.4794 4.0805 H 0 0 1.8331 -4.4517 4.5969 H 0 0 -0.6615 0.6590 -0.4123 H 0 0 1.7925 2.3861 -1.0877 H 0 0 2.5262 1.3321 1.5139 H 0 0 1.7955 -0.6377 -0.7222 H 0 0 -0.9520 3.0625 -1.2682 H 0 0 -0.0866 3.6059 0.1800 H 0 0 -2.8249 3.7885 -1.9442 H 0 0 -5.0792 -0.4839 -2.0974 H 0 0 -4.2947 -1.7521 -3.4965 H 0 0 -1.6695 0.9199 -3.6259 H 0 0 3.9601 -0.1159 -0.1625 H 0 0 0.3489 1.7449 -2.7521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 77 > 3.56615 > -11.79695 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3149 -0.3768 -0.6940 N 0 0 4.9123 -1.6078 -1.0899 C 0 0 4.3813 0.4940 -0.2125 C 0 0 3.6715 -2.1324 -1.0803 N 0 0 3.0532 0.0439 -0.1624 C 0 0 2.7868 -1.2453 -0.5993 C 0 0 1.8990 0.6592 0.2547 N 0 0 0.9495 -0.2327 0.0719 C 0 0 1.4370 -1.4076 -0.4323 N 0 0 4.7411 1.7618 0.2044 N 0 0 0.1517 3.3867 1.6768 P 0 0 -1.1124 2.3818 1.6538 O 0 0 -2.3871 2.2706 0.6708 P 0 0 -3.3769 1.2546 1.4395 O 0 0 -3.2685 -0.3102 1.8142 P 0 0 -1.6149 -2.9504 -0.4725 C 0 0 3 0 0 0 -0.3731 -2.7582 0.2280 O 0 0 -1.4198 -2.2460 -1.8059 C 0 0 3 0 0 0 0.6808 -2.6068 -0.7465 C 0 0 3 0 0 0 0.0273 -2.5726 -2.1284 C 0 0 3 0 0 0 -2.7726 -2.4465 0.3800 C 0 0 -2.7622 -1.0264 0.4572 O 0 0 -1.9809 -0.3825 2.7899 O 0 0 -4.5243 -0.8829 2.4063 O 0 0 -3.1312 3.6953 0.8465 O 0 0 -2.0773 1.8944 -0.7481 O 0 0 0.6089 3.4662 0.1290 O 0 0 1.2320 2.9960 2.6418 O 0 0 -0.5157 4.8332 1.9481 O 0 0 0.1486 -3.8559 -2.7394 O 0 0 -2.3141 -2.6950 -2.8010 O 0 0 5.6958 -2.2577 -1.4644 H 0 0 -0.0978 -0.0799 0.2880 H 0 0 5.7091 2.0486 0.1544 H 0 0 4.0467 2.4032 0.5629 H 0 0 -1.7497 -4.0302 -0.6140 H 0 0 -1.5199 -1.1595 -1.7035 H 0 0 1.3560 -3.4619 -0.6277 H 0 0 0.4761 -1.8512 -2.8179 H 0 0 -2.7002 -2.8652 1.3898 H 0 0 -3.7291 -2.7473 -0.0583 H 0 0 -1.1303 -0.0030 2.4829 H 0 0 -2.7694 4.4787 0.3802 H 0 0 1.4417 3.9326 -0.0962 H 0 0 0.0706 5.6018 2.1141 H 0 0 -0.2161 -4.5239 -2.1353 H 0 0 -3.2162 -2.5033 -2.4932 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 78 > 3.5953 > -11.7678 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4361 1.5351 3.6404 N 0 0 0.1577 1.6915 2.4354 C 0 0 -0.3654 0.3176 4.2497 C 0 0 0.8349 0.7844 1.7072 N 0 0 0.3268 -0.6992 3.5728 C 0 0 0.8820 -0.4001 2.3352 C 0 0 0.5763 -2.0055 3.9144 N 0 0 1.2675 -2.4932 2.9083 C 0 0 1.4695 -1.5639 1.9168 N 0 0 -0.9541 0.1080 5.4826 N 0 0 -2.8367 -0.7336 0.3299 P 0 0 -2.0762 0.6621 0.0575 O 0 0 -2.5107 1.9919 -0.7476 P 0 0 -1.1945 2.9241 -0.7511 O 0 0 0.2715 2.7672 -1.4063 P 0 0 2.0903 -0.7107 -1.3508 C 0 0 3 0 0 0 2.5399 -0.6198 0.0142 O 0 0 0.9125 -1.6700 -1.2979 C 0 0 3 0 0 0 2.1972 -1.8498 0.6885 C 0 0 3 0 0 0 1.4033 -2.7028 -0.3037 C 0 0 3 0 0 0 1.7762 0.6758 -1.8981 C 0 0 0.6105 1.1948 -1.2741 O 0 0 0.0081 2.9865 -2.9867 O 0 0 1.3037 3.6886 -0.8227 O 0 0 -2.6427 1.4813 -2.2756 O 0 0 -3.7428 2.6608 -0.2106 O 0 0 -4.2659 -0.2885 0.9411 O 0 0 -2.0841 -1.7074 1.1887 O 0 0 -3.2166 -1.3003 -1.1345 O 0 0 2.2945 -3.6117 -0.9482 O 0 0 0.5843 -2.2103 -2.5595 O 0 0 0.0739 2.6802 1.9977 H 0 0 1.6424 -3.5052 2.8353 H 0 0 -1.4437 0.8660 5.9381 H 0 0 -0.9003 -0.7955 5.9331 H 0 0 2.9155 -1.1294 -1.9412 H 0 0 0.0226 -1.1810 -0.8885 H 0 0 3.1374 -2.3273 0.9891 H 0 0 0.5891 -3.2904 0.1311 H 0 0 1.5929 0.6266 -2.9759 H 0 0 2.6130 1.3555 -1.7067 H 0 0 -0.6656 2.4402 -3.4430 H 0 0 -1.9088 0.9610 -2.6658 H 0 0 -4.8274 0.3326 0.4303 H 0 0 -2.5262 -1.7604 -1.6577 H 0 0 2.6173 -4.2301 -0.2706 H 0 0 1.3602 -2.6960 -2.8876 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 79 > 3.67872 > -11.68438 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4586 4.1127 -2.4870 N 0 0 1.3802 2.7637 -2.4160 C 0 0 1.7323 4.8128 -1.3488 C 0 0 1.5389 1.9677 -1.3424 N 0 0 1.9129 4.0728 -0.1696 C 0 0 1.8038 2.6909 -0.2443 C 0 0 2.1909 4.4679 1.1162 N 0 0 2.2488 3.3525 1.8103 C 0 0 2.0212 2.2457 1.0319 N 0 0 1.8237 6.1919 -1.3703 N 0 0 -5.5837 -2.9134 1.6079 P 0 0 -5.3691 -1.7293 0.5329 O 0 0 -4.0246 -0.9809 0.0430 P 0 0 -3.2094 -2.1418 -0.7291 O 0 0 -1.8258 -2.0738 -1.5612 P 0 0 1.4140 -1.0709 0.4045 C 0 0 3 0 0 0 0.9172 0.1717 0.9339 O 0 0 2.8809 -0.8221 0.1046 C 0 0 3 0 0 0 2.0195 0.8834 1.5307 C 0 0 3 0 0 0 3.2814 0.0594 1.2681 C 0 0 3 0 0 0 0.6097 -1.4708 -0.8224 C 0 0 -0.7343 -1.7146 -0.4237 O 0 0 -1.5305 -3.6263 -1.9027 O 0 0 -1.8600 -1.1584 -2.7499 O 0 0 -4.5510 -0.0286 -1.1523 O 0 0 -3.2666 -0.2745 1.1279 O 0 0 -5.1880 -2.2269 3.0172 O 0 0 -4.8677 -4.1980 1.3124 O 0 0 -7.1920 -3.0439 1.7063 O 0 0 4.4267 0.8297 0.9614 O 0 0 3.6099 -2.0351 0.0858 O 0 0 1.1600 2.2576 -3.3496 H 0 0 2.4515 3.2835 2.8705 H 0 0 1.6840 6.6883 -2.2397 H 0 0 2.0269 6.7084 -0.5253 H 0 0 1.2875 -1.8318 1.1859 H 0 0 3.0320 -0.3123 -0.8534 H 0 0 1.8238 0.9364 2.6083 H 0 0 3.5193 -0.5615 2.1407 H 0 0 1.0148 -2.3809 -1.2756 H 0 0 0.6060 -0.6687 -1.5665 H 0 0 -0.7752 -3.8484 -2.4876 H 0 0 -3.9251 0.6055 -1.5624 H 0 0 -4.2389 -2.1120 3.2369 H 0 0 -7.6717 -3.5289 1.0015 H 0 0 4.6155 1.3919 1.7319 H 0 0 4.5510 -1.8070 -0.0037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 80 > 3.71432 > -11.64878 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2332 -5.2645 2.5226 N 0 0 -2.4049 -4.4948 1.4220 C 0 0 -1.4376 -4.8012 3.5301 C 0 0 -1.8850 -3.2822 1.1544 N 0 0 -0.8461 -3.5413 3.3495 C 0 0 -1.1095 -2.8653 2.1672 C 0 0 -0.0114 -2.8015 4.1532 N 0 0 0.2321 -1.7011 3.4735 C 0 0 -0.4069 -1.6946 2.2622 N 0 0 -1.2317 -5.5520 4.6720 N 0 0 -0.9399 0.0988 -4.0531 P 0 0 -0.6516 1.5368 -4.7205 O 0 0 0.5195 2.6316 -4.5519 P 0 0 0.8861 2.6214 -2.9815 O 0 0 2.0592 3.3586 -2.1523 P 0 0 1.1081 1.1345 0.8895 C 0 0 3 0 0 0 1.0282 -0.2918 1.0532 O 0 0 -0.3246 1.6554 0.8350 C 0 0 3 0 0 0 -0.3470 -0.6509 1.2594 C 0 0 3 0 0 0 -1.0774 0.6247 1.6474 C 0 0 3 0 0 0 1.9066 1.4308 -0.3725 C 0 0 1.9130 2.8249 -0.6328 O 0 0 3.4145 2.6599 -2.6930 O 0 0 2.0503 4.8549 -2.2780 O 0 0 1.7984 1.9349 -5.2534 O 0 0 0.1823 3.9861 -5.1045 O 0 0 0.5065 -0.6186 -3.9764 O 0 0 -1.9910 -0.7171 -4.7483 O 0 0 -1.2752 0.4136 -2.5047 O 0 0 -2.4412 0.5837 1.2665 O 0 0 -0.4412 2.9540 1.3888 O 0 0 -3.0465 -4.9133 0.6542 H 0 0 0.8585 -0.8846 3.8064 H 0 0 -1.6736 -6.4566 4.7611 H 0 0 -0.6409 -5.2082 5.4171 H 0 0 1.6359 1.5507 1.7570 H 0 0 -0.7084 1.6975 -0.1897 H 0 0 -0.7284 -1.0628 0.3172 H 0 0 -1.0232 0.8483 2.7193 H 0 0 1.4885 0.8795 -1.2224 H 0 0 2.9400 1.0874 -0.2535 H 0 0 3.4906 1.6825 -2.6683 H 0 0 2.0836 1.0454 -4.9567 H 0 0 1.2244 -0.1869 -3.4668 H 0 0 -2.1782 0.7134 -2.2664 H 0 0 -2.8565 -0.1530 1.7466 H 0 0 -0.1122 2.9270 2.3033 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 81 > 3.71743 > -11.64567 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 0 0 999 V2000 4.7133 3.4784 0.5974 N 0 0 5.0869 2.2023 0.8521 C 0 0 3.4318 3.7171 0.1938 C 0 0 4.3533 1.0758 0.7639 N 0 0 2.5821 2.6063 0.0702 C 0 0 3.1021 1.3542 0.3656 C 0 0 1.2645 2.5059 -0.3072 N 0 0 0.9877 1.2212 -0.2440 C 0 0 2.0672 0.4810 0.1620 N 0 0 3.0021 5.0030 -0.0762 N 0 0 -1.7345 2.1058 2.7114 P 0 0 -3.0636 1.4071 2.1197 O 0 0 -3.3051 0.6179 0.7305 P 0 0 -2.4986 -0.7592 0.9467 O 0 0 -2.7653 -2.0700 1.8454 P 0 0 0.1965 -2.2972 0.3600 C 0 0 1 0 0 0 0.9629 -1.3509 1.1236 O 0 0 1.1907 -2.9321 -0.5962 C 0 0 2 0 0 0 2.1059 -0.9595 0.3395 C 0 0 1 0 0 0 2.0469 -1.7389 -0.9720 C 0 0 1 0 0 0 -0.4832 -3.2901 1.2913 C 0 0 -1.2981 -2.6156 2.2441 O 0 0 -3.3152 -1.4684 3.2431 O 0 0 -3.6793 -3.0814 1.2165 O 0 0 -4.8581 0.1778 0.8144 O 0 0 -2.9310 1.3914 -0.4993 O 0 0 -2.1160 2.4905 4.2333 O 0 0 -1.2344 3.2655 1.8988 O 0 0 -0.6589 0.9125 2.8794 O 0 0 3.3374 -2.1575 -1.3823 O 0 0 0.5563 -3.5140 -1.7188 O 0 0 6.1155 2.0715 1.1702 H 0 0 0.0304 0.7763 -0.4791 H 0 0 2.0509 5.1772 -0.3720 H 0 0 3.6437 5.7771 0.0294 H 0 0 -0.5616 -1.7364 -0.1969 H 0 0 1.7967 -3.7043 -0.1079 H 0 0 3.0009 -1.2044 0.9226 H 0 0 1.5986 -1.1707 -1.7958 H 0 0 -1.0884 -4.0119 0.7336 H 0 0 0.2653 -3.8461 1.8656 H 0 0 -2.7830 -0.7946 3.7158 H 0 0 -5.2743 -0.2478 0.0347 H 0 0 -2.4443 1.7863 4.8318 H 0 0 -0.8835 0.1328 3.4296 H 0 0 3.8712 -1.3569 -1.5231 H 0 0 0.0255 -2.8281 -2.1580 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 82 > 3.72161 > -11.64149 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3833 -4.0551 3.4394 N 0 0 2.1067 -3.8103 3.8189 C 0 0 3.8945 -3.3675 2.3772 C 0 0 1.2187 -2.9508 3.2832 N 0 0 3.0471 -2.4436 1.7458 C 0 0 1.7603 -2.2988 2.2426 C 0 0 3.2473 -1.6041 0.6764 N 0 0 2.1089 -0.9599 0.5275 C 0 0 1.1733 -1.3497 1.4474 N 0 0 5.1928 -3.5813 1.9539 N 0 0 -0.5962 6.1563 -3.1313 P 0 0 -1.3845 5.2243 -4.1865 O 0 0 -1.5629 3.6211 -4.2433 P 0 0 -2.4922 3.2735 -2.9719 O 0 0 -3.0930 1.8730 -2.4398 P 0 0 -1.1391 0.9092 0.3877 C 0 0 3 0 0 0 -0.6847 -0.4545 0.2988 O 0 0 -0.3340 1.5123 1.5245 C 0 0 3 0 0 0 -0.1845 -0.8523 1.5937 C 0 0 3 0 0 0 -0.2861 0.3639 2.5127 C 0 0 3 0 0 0 -0.9259 1.6152 -0.9431 C 0 0 -1.8024 1.0505 -1.9143 O 0 0 -3.8763 2.2887 -1.0869 O 0 0 -3.9331 1.1283 -3.4362 O 0 0 -2.5472 3.3975 -5.5058 O 0 0 -0.2768 2.8508 -4.3125 O 0 0 0.9617 5.8454 -3.4323 O 0 0 -0.9951 5.9664 -1.6968 O 0 0 -0.7877 7.6612 -3.6860 O 0 0 -1.5130 0.2937 3.2372 O 0 0 -0.9383 2.6771 2.0442 O 0 0 1.7535 -4.3845 4.6686 H 0 0 1.9140 -0.2073 -0.2241 H 0 0 5.7713 -4.2556 2.4361 H 0 0 5.5699 -3.0697 1.1677 H 0 0 -2.2103 0.8847 0.6237 H 0 0 0.6805 1.7578 1.1875 H 0 0 -0.8040 -1.6896 1.9345 H 0 0 0.5245 0.4633 3.2412 H 0 0 0.0948 1.4629 -1.3078 H 0 0 -1.1036 2.6913 -0.8510 H 0 0 -4.7712 2.6834 -1.1609 H 0 0 -3.4050 3.8725 -5.5278 H 0 0 1.2986 5.9602 -4.3463 H 0 0 -1.6307 8.1293 -3.5061 H 0 0 -1.4582 -0.4786 3.8259 H 0 0 -0.4382 2.9361 2.8369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 83 > 3.72236 > -11.64074 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1842 -0.1589 1.6081 N 0 0 2.8329 -0.1858 1.6751 C 0 0 4.8087 -0.9403 0.6806 C 0 0 1.9685 -0.9009 0.9314 N 0 0 3.9931 -1.7250 -0.1499 C 0 0 2.6189 -1.6534 0.0320 C 0 0 4.3017 -2.5983 -1.1646 N 0 0 3.1419 -3.0473 -1.5928 C 0 0 2.0901 -2.5067 -0.8985 N 0 0 6.1870 -0.9497 0.5741 N 0 0 -2.5637 5.6395 0.1053 P 0 0 -2.4248 4.0355 0.1910 O 0 0 -3.5177 2.8602 0.3555 P 0 0 -2.6189 1.5217 0.4380 O 0 0 -1.3744 1.1123 1.3819 P 0 0 -1.3623 -2.5186 -0.0697 C 0 0 3 0 0 0 0.0005 -2.9819 0.0887 O 0 0 -1.4888 -2.0139 -1.5071 C 0 0 3 0 0 0 0.6945 -2.8052 -1.1580 C 0 0 3 0 0 0 -0.0546 -1.7077 -1.8943 C 0 0 3 0 0 0 -1.6526 -1.4646 0.9957 C 0 0 -0.8829 -0.2953 0.7610 O 0 0 -0.2024 2.1287 0.9249 O 0 0 -1.6553 1.0970 2.8557 O 0 0 -4.0551 3.0432 1.8690 O 0 0 -4.5882 2.8274 -0.6951 O 0 0 -3.5791 5.8765 -1.1294 O 0 0 -1.2540 6.3630 -0.0152 O 0 0 -3.4352 6.0503 1.4017 O 0 0 0.1394 -1.7547 -3.2935 O 0 0 -1.9914 -3.0896 -2.3018 O 0 0 2.3882 0.4552 2.4289 H 0 0 3.0023 -3.7574 -2.3967 H 0 0 6.7408 -0.3738 1.1936 H 0 0 6.6475 -1.5321 -0.1116 H 0 0 -2.0115 -3.3837 0.1089 H 0 0 -2.1717 -1.1678 -1.6270 H 0 0 0.6594 -3.7568 -1.7035 H 0 0 0.2291 -0.7120 -1.5356 H 0 0 -1.3895 -1.8428 1.9888 H 0 0 -2.7169 -1.2072 0.9850 H 0 0 -0.2256 3.0539 1.2492 H 0 0 -4.7060 3.7523 2.0575 H 0 0 -4.4523 5.4295 -1.1184 H 0 0 -3.5356 7.0003 1.6233 H 0 0 1.0868 -1.6168 -3.4630 H 0 0 -1.9553 -2.8021 -3.2302 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 84 > 3.73133 > -11.63177 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9405 -3.0189 5.6706 N 0 0 2.9758 -1.6933 5.3963 C 0 0 2.2111 -3.8371 4.8581 C 0 0 2.3726 -1.0233 4.3951 N 0 0 1.5412 -3.2359 3.7814 C 0 0 1.6666 -1.8632 3.6224 C 0 0 0.7423 -3.7657 2.7971 N 0 0 0.3894 -2.7390 2.0540 C 0 0 0.9187 -1.5628 2.5161 N 0 0 2.1433 -5.1972 5.0954 N 0 0 -1.8278 -1.1029 -4.0885 P 0 0 -3.3127 -0.6770 -3.6273 O 0 0 -4.2892 0.5364 -4.0473 P 0 0 -3.5657 1.8636 -3.4744 O 0 0 -3.2817 2.3069 -1.9462 P 0 0 -0.7811 0.2163 0.2298 C 0 0 3 0 0 0 -0.6597 -0.0670 1.6309 O 0 0 0.5618 0.8008 -0.1781 C 0 0 3 0 0 0 0.7375 -0.2459 1.9333 C 0 0 3 0 0 0 1.5135 -0.0491 0.6350 C 0 0 3 0 0 0 -1.9569 1.1473 -0.0134 C 0 0 -2.2124 1.2230 -1.4066 O 0 0 -2.4076 3.6579 -2.1040 O 0 0 -4.5189 2.4597 -1.1091 O 0 0 -4.1008 0.6637 -5.6476 O 0 0 -5.7135 0.3704 -3.6028 O 0 0 -2.0686 -1.8432 -5.5061 O 0 0 -1.0706 -1.9294 -3.0900 O 0 0 -1.0980 0.2743 -4.5121 O 0 0 2.7337 0.6360 0.8598 O 0 0 0.8076 0.6626 -1.5630 O 0 0 3.5702 -1.0911 6.0753 H 0 0 -0.2392 -2.7897 1.1756 H 0 0 2.6378 -5.5935 5.8830 H 0 0 1.6015 -5.8003 4.4911 H 0 0 -0.9579 -0.7293 -0.3001 H 0 0 0.6593 1.8590 0.0932 H 0 0 1.0065 0.4991 2.6909 H 0 0 1.7432 -0.9882 0.1176 H 0 0 -1.7591 2.1479 0.3883 H 0 0 -2.8513 0.7647 0.4904 H 0 0 -1.5955 3.6351 -2.6535 H 0 0 -3.2007 0.8089 -6.0091 H 0 0 -2.5539 -1.3684 -6.2137 H 0 0 -0.7598 0.8691 -3.8109 H 0 0 3.2710 0.0851 1.4544 H 0 0 0.1667 1.2297 -2.0232 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 85 > 3.75949 > -11.60361 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3302 -3.7530 0.6773 N 0 0 -3.8895 -2.5225 0.7564 C 0 0 -1.9817 -3.8717 0.8469 C 0 0 -3.2907 -1.3384 0.9878 N 0 0 -1.2620 -2.6927 1.0954 C 0 0 -1.9681 -1.4993 1.1491 C 0 0 0.0779 -2.4718 1.3037 N 0 0 0.1866 -1.1721 1.4748 C 0 0 -1.0248 -0.5370 1.3898 N 0 0 -1.3636 -5.1056 0.7718 N 0 0 2.1246 -2.4253 -3.5514 P 0 0 1.8533 -0.8352 -3.5062 O 0 0 1.2938 0.1013 -2.3167 P 0 0 1.1115 1.5566 -2.9920 O 0 0 0.3646 2.8810 -2.4451 P 0 0 0.3495 2.5224 1.0091 C 0 0 3 0 0 0 -0.5043 1.5235 0.4274 O 0 0 -0.2994 2.8754 2.3358 C 0 0 3 0 0 0 -1.2537 0.8920 1.4799 C 0 0 3 0 0 0 -0.8094 1.5243 2.7957 C 0 0 3 0 0 0 0.4823 3.7041 0.0597 C 0 0 1.1802 3.2801 -1.1069 O 0 0 0.8135 4.0165 -3.5057 O 0 0 -1.1226 2.7287 -2.3024 O 0 0 -0.2236 -0.4176 -2.1118 O 0 0 2.1313 0.0920 -1.0714 O 0 0 2.8267 -2.6492 -4.9905 O 0 0 0.9146 -3.2819 -3.3173 O 0 0 3.3321 -2.6710 -2.5067 O 0 0 -1.8983 1.6768 3.6902 O 0 0 0.6237 3.4391 3.2478 O 0 0 -4.9642 -2.4875 0.6135 H 0 0 1.1104 -0.6401 1.6572 H 0 0 -1.9167 -5.9313 0.5874 H 0 0 -0.3638 -5.1903 0.8961 H 0 0 1.3358 2.0634 1.1547 H 0 0 -1.1303 3.5800 2.2114 H 0 0 -2.3159 1.0787 1.2852 H 0 0 -0.0257 0.9591 3.3126 H 0 0 1.0681 4.5048 0.5214 H 0 0 -0.4942 4.1128 -0.2195 H 0 0 1.7694 4.1458 -3.6829 H 0 0 -0.8262 -0.4373 -2.8854 H 0 0 3.6291 -2.1297 -5.2102 H 0 0 3.1298 -2.6961 -1.5472 H 0 0 -2.2482 0.7887 3.8761 H 0 0 1.3634 2.8175 3.3563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 86 > 3.81062 > -11.55248 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4064 -3.4116 0.9590 N 0 0 2.7925 -2.8296 -0.0982 C 0 0 3.1614 -2.9230 2.2090 C 0 0 1.9344 -1.7914 -0.1071 N 0 0 2.2778 -1.8373 2.3092 C 0 0 1.7218 -1.3420 1.1399 C 0 0 1.8303 -1.1242 3.3931 N 0 0 1.0203 -0.2143 2.8941 C 0 0 0.9196 -0.2993 1.5328 N 0 0 3.7662 -3.4810 3.3195 N 0 0 2.8900 3.1155 4.8609 P 0 0 3.4484 1.8647 4.0095 O 0 0 4.8950 1.5551 3.3653 P 0 0 5.1487 2.7521 2.3136 O 0 0 4.5471 3.0049 0.8370 P 0 0 0.8026 2.6838 0.0089 C 0 0 3 0 0 0 1.0579 1.2793 -0.1736 O 0 0 0.0391 2.7849 1.3191 C 0 0 3 0 0 0 0.1280 0.5216 0.6337 C 0 0 3 0 0 0 -0.8245 1.5398 1.2638 C 0 0 3 0 0 0 2.1168 3.4505 -0.0385 C 0 0 2.9471 3.0670 1.0512 O 0 0 4.9602 4.5382 0.5305 O 0 0 5.0089 2.0162 -0.1943 O 0 0 5.9282 1.8834 4.5647 O 0 0 5.0418 0.1786 2.7857 O 0 0 2.9577 4.3598 3.8312 O 0 0 3.5954 3.3608 6.1631 O 0 0 1.3047 2.8418 5.0065 O 0 0 -1.9206 1.7554 0.3727 O 0 0 -0.7045 3.9816 1.4071 O 0 0 3.0241 -3.2583 -1.0672 H 0 0 0.4930 0.5226 3.4827 H 0 0 4.3987 -4.2612 3.2052 H 0 0 3.5854 -3.1145 4.2442 H 0 0 0.1808 3.0201 -0.8306 H 0 0 0.7168 2.7288 2.1773 H 0 0 -0.4078 -0.1679 -0.0297 H 0 0 -1.2489 1.2607 2.2313 H 0 0 1.9398 4.5280 0.0320 H 0 0 2.6353 3.2391 -0.9799 H 0 0 4.7053 5.2339 1.1732 H 0 0 5.8989 2.7680 4.9874 H 0 0 2.5043 4.2838 2.9649 H 0 0 0.9937 2.2098 5.6890 H 0 0 -2.4232 0.9242 0.3250 H 0 0 -1.2589 3.9223 2.2037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 87 > 3.86063 > -11.50247 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2792 -4.3925 0.5030 N 0 0 -2.5341 -3.2441 -0.1675 C 0 0 -1.4119 -4.3579 1.5560 C 0 0 -2.0416 -2.0111 0.0570 N 0 0 -0.8381 -3.1161 1.8711 C 0 0 -1.1946 -2.0208 1.0981 C 0 0 0.0595 -2.7478 2.8440 N 0 0 0.2517 -1.4584 2.6624 C 0 0 -0.4916 -0.9684 1.6224 N 0 0 -1.1199 -5.5044 2.2714 N 0 0 1.2491 -1.3186 -2.2104 P 0 0 0.0386 -0.2605 -2.1117 O 0 0 -0.6448 0.7552 -3.1593 P 0 0 0.5206 1.7982 -3.5482 O 0 0 1.0933 3.1248 -2.8330 P 0 0 1.0126 2.1488 0.9621 C 0 0 3 0 0 0 0.8294 0.7406 0.7318 O 0 0 0.1708 2.4505 2.1955 C 0 0 3 0 0 0 -0.5055 0.3950 1.1323 C 0 0 3 0 0 0 -0.9681 1.4456 2.1425 C 0 0 3 0 0 0 0.5578 2.9131 -0.2794 C 0 0 1.4902 2.6740 -1.3312 O 0 0 2.5315 3.3207 -3.5478 O 0 0 0.1951 4.3244 -2.9311 O 0 0 -0.8148 -0.1207 -4.5076 O 0 0 -1.9152 1.3946 -2.6795 O 0 0 0.6497 -2.5222 -3.1079 O 0 0 1.8004 -1.7719 -0.8897 O 0 0 2.3405 -0.6307 -3.1825 O 0 0 -2.1393 2.0900 1.6502 O 0 0 0.9544 2.2081 3.3632 O 0 0 -3.2287 -3.3308 -0.9960 H 0 0 0.9136 -0.8393 3.2508 H 0 0 -1.5557 -6.3796 2.0140 H 0 0 -0.4773 -5.4764 3.0514 H 0 0 2.0821 2.3117 1.1355 H 0 0 -0.1599 3.4926 2.2361 H 0 0 -1.1336 0.4147 0.2347 H 0 0 -1.2087 1.0299 3.1267 H 0 0 0.5415 3.9897 -0.0827 H 0 0 -0.4340 2.5966 -0.6137 H 0 0 3.1681 2.5747 -3.5414 H 0 0 -0.0154 -0.4984 -4.9315 H 0 0 0.2835 -2.3252 -3.9952 H 0 0 2.9460 0.0452 -2.8103 H 0 0 -2.8358 1.4144 1.5833 H 0 0 1.3515 1.3247 3.2851 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 88 > 3.87776 > -11.48534 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6413 -2.2831 3.0054 N 0 0 -2.3041 -2.0887 1.7092 C 0 0 -1.7000 -2.0603 3.9672 C 0 0 -1.1251 -1.6880 1.1980 N 0 0 -0.4316 -1.6405 3.5370 C 0 0 -0.2275 -1.4786 2.1737 C 0 0 0.7119 -1.3393 4.2370 N 0 0 1.5920 -0.9971 3.3215 C 0 0 1.0702 -1.0597 2.0545 N 0 0 -1.9984 -2.2410 5.3048 N 0 0 0.7551 3.7609 -0.9405 P 0 0 -0.7714 3.2441 -0.9274 O 0 0 -2.0292 3.5275 -1.8974 P 0 0 -1.6842 2.7691 -3.2784 O 0 0 -1.2922 1.2498 -3.6531 P 0 0 1.2576 -0.6586 -1.4065 C 0 0 3 0 0 0 0.9007 -0.1500 -0.1093 O 0 0 1.7961 -2.0594 -1.1481 C 0 0 3 0 0 0 1.8060 -0.7163 0.8505 C 0 0 3 0 0 0 2.5031 -1.9068 0.1864 C 0 0 3 0 0 0 0.0483 -0.5802 -2.3239 C 0 0 -0.2979 0.7907 -2.4689 O 0 0 -2.6514 0.4163 -3.3874 O 0 0 -0.7343 1.0855 -5.0377 O 0 0 -3.2055 2.6425 -1.2298 O 0 0 -2.3699 4.9815 -2.0509 O 0 0 1.2677 3.4543 -2.4428 O 0 0 1.6244 3.1727 0.1328 O 0 0 0.6524 5.3726 -0.9038 O 0 0 3.8680 -1.5728 -0.0523 O 0 0 0.7457 -3.0109 -1.0272 O 0 0 -3.0903 -2.2811 0.9871 H 0 0 2.6129 -0.6952 3.5132 H 0 0 -2.9272 -2.5359 5.5731 H 0 0 -1.3015 -2.0678 6.0163 H 0 0 2.0562 -0.0046 -1.7806 H 0 0 2.4543 -2.3888 -1.9579 H 0 0 2.5165 0.0725 1.1266 H 0 0 2.4795 -2.8202 0.7903 H 0 0 -0.8173 -1.0929 -1.8934 H 0 0 0.2757 -1.0075 -3.3053 H 0 0 -3.0799 0.4526 -2.5075 H 0 0 -3.0186 1.7141 -0.9770 H 0 0 0.7598 3.8153 -3.2003 H 0 0 0.4917 5.8176 -0.0446 H 0 0 4.2917 -1.4478 0.8141 H 0 0 0.1383 -2.7085 -0.3317 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 89 > 3.88511 > -11.47799 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0506 3.6424 0.4292 N 0 0 2.4207 2.9443 1.4035 C 0 0 3.0509 3.1420 -0.8404 C 0 0 1.7606 1.7740 1.3085 N 0 0 2.3884 1.9222 -1.0468 C 0 0 1.7835 1.3192 0.0460 C 0 0 2.2092 1.1621 -2.1770 N 0 0 1.5114 0.1187 -1.7812 C 0 0 1.2248 0.1681 -0.4435 N 0 0 3.6802 3.8182 -1.8686 N 0 0 5.1173 -7.4162 -2.4942 P 0 0 3.8730 -6.4865 -2.9258 O 0 0 2.3064 -6.5699 -2.5464 P 0 0 1.6431 -5.3864 -3.4205 O 0 0 1.7323 -3.7788 -3.3153 P 0 0 -0.5092 -2.8643 -0.2190 C 0 0 3 0 0 0 -0.4880 -1.4505 -0.5080 O 0 0 0.3891 -3.0643 0.9972 C 0 0 3 0 0 0 0.4865 -0.8114 0.3339 C 0 0 3 0 0 0 1.3649 -1.9120 0.9054 C 0 0 3 0 0 0 -0.1371 -3.6283 -1.4896 C 0 0 1.2281 -3.4166 -1.8235 O 0 0 3.3216 -3.4858 -3.2479 O 0 0 1.0236 -3.0447 -4.4172 O 0 0 1.8071 -7.9061 -3.3073 O 0 0 1.9972 -6.5277 -1.0796 O 0 0 6.4118 -6.7024 -3.1456 O 0 0 4.9664 -8.8629 -2.8679 O 0 0 5.2985 -7.1623 -0.9091 O 0 0 1.8576 -1.5762 2.1913 O 0 0 1.0396 -4.3187 1.0076 O 0 0 2.4528 3.3886 2.3924 H 0 0 1.1903 -0.6918 -2.4200 H 0 0 4.1427 4.6970 -1.6796 H 0 0 3.6787 3.4453 -2.8083 H 0 0 -1.5425 -3.1245 0.0380 H 0 0 -0.2050 -2.9878 1.9166 H 0 0 -0.0563 -0.2681 1.1170 H 0 0 2.2208 -2.1608 0.2678 H 0 0 -0.2971 -4.7021 -1.3526 H 0 0 -0.7597 -3.2844 -2.3226 H 0 0 3.8554 -3.9276 -2.5537 H 0 0 2.0147 -8.7802 -2.9136 H 0 0 6.5878 -5.7597 -2.9403 H 0 0 5.4179 -6.2441 -0.5858 H 0 0 2.4062 -0.7792 2.0955 H 0 0 1.6554 -4.3221 1.7601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 90 > 3.88684 > -11.47626 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.9822 0.9243 2.3342 N 0 0 4.7141 1.3514 2.1300 C 0 0 6.3482 -0.2976 1.8494 C 0 0 3.7085 0.7265 1.4882 N 0 0 5.3688 -1.0336 1.1641 C 0 0 4.1100 -0.4681 1.0259 C 0 0 5.4068 -2.2739 0.5749 N 0 0 4.1957 -2.4627 0.0953 C 0 0 3.3747 -1.3931 0.3302 N 0 0 7.6302 -0.7795 2.0363 N 0 0 -2.4036 2.6577 0.7641 P 0 0 -1.9518 1.2248 1.3538 O 0 0 -1.2075 0.8304 2.7316 P 0 0 -0.9586 -0.7536 2.5768 O 0 0 -1.9695 -2.0114 2.5593 P 0 0 0.0386 -2.4882 0.2038 C 0 0 3 0 0 0 1.2185 -2.0588 0.9019 O 0 0 0.5379 -2.8068 -1.2003 C 0 0 3 0 0 0 1.9772 -1.2657 -0.0250 C 0 0 3 0 0 0 1.5829 -1.7245 -1.4367 C 0 0 3 0 0 0 -0.6172 -3.6368 0.9583 C 0 0 -0.9907 -3.2689 2.2852 O 0 0 -2.3558 -2.1865 4.1198 O 0 0 -3.1419 -1.8914 1.6307 O 0 0 0.2721 1.4556 2.5474 O 0 0 -1.9227 1.2511 3.9808 O 0 0 -1.0045 3.3932 0.4284 O 0 0 -3.3453 3.4361 1.6344 O 0 0 -2.9865 2.2858 -0.6973 O 0 0 0.9715 -0.6361 -2.1254 O 0 0 1.1560 -4.0869 -1.2526 O 0 0 4.4777 2.3277 2.5385 H 0 0 3.8685 -3.3501 -0.4274 H 0 0 7.8970 -1.6863 1.6776 H 0 0 8.3063 -0.2209 2.5391 H 0 0 -0.6373 -1.6260 0.1593 H 0 0 -0.2776 -2.7958 -1.9299 H 0 0 1.6916 -0.2182 0.1315 H 0 0 2.4246 -2.0703 -2.0447 H 0 0 -1.5072 -3.9939 0.4307 H 0 0 0.0755 -4.4770 1.0663 H 0 0 -3.0019 -1.5661 4.5194 H 0 0 0.9015 1.4129 3.2985 H 0 0 -0.4881 3.7863 1.1639 H 0 0 -3.4215 2.9879 -1.2264 H 0 0 1.6463 0.0566 -2.2291 H 0 0 1.8068 -4.1399 -0.5331 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 91 > 3.90786 > -11.45524 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3982 -3.6048 2.6173 N 0 0 -3.9008 -2.9235 1.5585 C 0 0 -3.7171 -3.5682 3.7992 C 0 0 -2.7823 -2.1775 1.4885 N 0 0 -2.5326 -2.8157 3.8317 C 0 0 -2.1439 -2.1660 2.6689 C 0 0 -1.6294 -2.5814 4.8408 N 0 0 -0.7103 -1.8073 4.3047 C 0 0 -0.9790 -1.5232 2.9918 N 0 0 -4.1849 -4.2484 4.9079 N 0 0 3.5990 0.5954 -3.3245 P 0 0 2.1382 1.2476 -3.5267 O 0 0 1.4835 2.0743 -4.7477 P 0 0 0.0329 2.5370 -4.2151 O 0 0 -0.5203 2.9528 -2.7576 P 0 0 -0.7011 0.2200 0.0594 C 0 0 3 0 0 0 -0.9915 0.2626 1.4652 O 0 0 0.6491 -0.4716 -0.0719 C 0 0 3 0 0 0 -0.1522 -0.6974 2.1322 C 0 0 3 0 0 0 0.5900 -1.4796 1.0557 C 0 0 3 0 0 0 -0.7280 1.6301 -0.5099 C 0 0 -0.4316 1.5889 -1.8956 O 0 0 0.6530 3.8805 -2.1420 O 0 0 -1.8768 3.5964 -2.7731 O 0 0 2.3308 3.4509 -4.7798 O 0 0 1.4548 1.3417 -6.0576 O 0 0 3.7759 -0.3749 -4.6059 O 0 0 3.8069 -0.0903 -2.0056 O 0 0 4.6419 1.7936 -3.6188 O 0 0 1.8946 -1.8369 1.4781 O 0 0 0.8138 -1.0950 -1.3322 O 0 0 -4.4825 -2.9883 0.6454 H 0 0 0.1636 -1.4255 4.8151 H 0 0 -5.0426 -4.7795 4.8436 H 0 0 -3.6779 -4.2204 5.7822 H 0 0 -1.4791 -0.3752 -0.4359 H 0 0 1.4825 0.2257 0.0743 H 0 0 0.5394 -0.1398 2.7756 H 0 0 0.0709 -2.3936 0.7447 H 0 0 -0.0003 2.2691 0.0027 H 0 0 -1.7161 2.0781 -0.3570 H 0 0 1.5549 3.5057 -2.0535 H 0 0 2.3900 3.9975 -3.9682 H 0 0 3.6764 0.0044 -5.5051 H 0 0 4.8223 2.4496 -2.9124 H 0 0 1.8012 -2.4135 2.2555 H 0 0 0.0777 -1.7163 -1.4640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 92 > 3.91312 > -11.44998 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2974 -1.3022 -3.0372 N 0 0 -1.3020 -1.0569 -2.1539 C 0 0 -3.5642 -0.9107 -2.7193 C 0 0 -1.3723 -0.4574 -0.9506 N 0 0 -3.7456 -0.2718 -1.4825 C 0 0 -2.6315 -0.0852 -0.6750 C 0 0 -4.8717 0.2332 -0.8794 N 0 0 -4.4542 0.7172 0.2698 C 0 0 -3.1027 0.5529 0.4404 N 0 0 -4.6151 -1.1388 -3.5879 N 0 0 3.7069 -2.1210 -1.7580 P 0 0 4.0127 -0.6128 -2.2427 O 0 0 3.3311 0.7870 -1.8171 P 0 0 3.6987 0.9518 -0.2556 O 0 0 3.3443 2.1044 0.8156 P 0 0 -0.1041 0.8006 2.1141 C 0 0 3 0 0 0 -1.0566 1.4313 1.2384 O 0 0 -0.7541 -0.5171 2.4955 C 0 0 3 0 0 0 -2.3747 0.9865 1.6207 C 0 0 3 0 0 0 -2.2033 -0.1085 2.6741 C 0 0 3 0 0 0 1.2313 0.6337 1.4060 C 0 0 1.7738 1.9260 1.1540 O 0 0 4.1060 1.6187 2.1576 O 0 0 3.7243 3.4894 0.3762 O 0 0 4.2596 1.8924 -2.5443 O 0 0 1.8694 0.8950 -2.1391 O 0 0 2.2583 -2.4467 -2.3963 O 0 0 3.7877 -2.3381 -0.2749 O 0 0 4.7096 -3.0441 -2.6246 O 0 0 -2.3905 0.4636 3.9677 O 0 0 -0.1795 -1.0788 3.6559 O 0 0 -0.3159 -1.3873 -2.4591 H 0 0 -5.0782 1.1929 1.0143 H 0 0 -4.4432 -1.6007 -4.4704 H 0 0 -5.5531 -0.8459 -3.3506 H 0 0 0.0284 1.4532 2.9870 H 0 0 -0.6692 -1.2378 1.6736 H 0 0 -2.9031 1.8610 2.0189 H 0 0 -2.8954 -0.9511 2.5814 H 0 0 1.1048 0.1288 0.4442 H 0 0 1.9227 0.0547 2.0246 H 0 0 3.9584 0.7105 2.4959 H 0 0 5.2270 1.8792 -2.3826 H 0 0 2.1310 -2.3380 -3.3627 H 0 0 5.6461 -3.1190 -2.3433 H 0 0 -3.3197 0.7442 4.0287 H 0 0 -0.7200 -1.8475 3.9057 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 93 > 3.93551 > -11.42759 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2100 -2.8763 4.2642 N 0 0 -2.1908 -2.4609 2.9763 C 0 0 -1.1025 -2.6723 5.0338 C 0 0 -1.1984 -1.8467 2.3052 N 0 0 -0.0069 -2.0400 4.4253 C 0 0 -0.1283 -1.6654 3.0944 C 0 0 1.2315 -1.6991 4.9133 N 0 0 1.8508 -1.1287 3.9028 C 0 0 1.0676 -1.0796 2.7779 N 0 0 -1.0749 -3.0754 6.3554 N 0 0 -0.1217 4.6855 -2.2594 P 0 0 -0.6344 4.2387 -3.7210 O 0 0 -1.8759 3.3341 -4.2118 P 0 0 -1.6924 1.9275 -3.4440 O 0 0 -0.5692 0.7778 -3.5935 P 0 0 0.4242 -0.1412 -0.5157 C 0 0 3 0 0 0 0.3633 0.1400 0.8901 O 0 0 1.0698 -1.5179 -0.6293 C 0 0 3 0 0 0 1.4880 -0.5002 1.5141 C 0 0 3 0 0 0 2.0578 -1.5195 0.5230 C 0 0 3 0 0 0 -0.9649 -0.0030 -1.1184 C 0 0 -0.9636 -0.3422 -2.4966 O 0 0 -0.9501 0.0676 -4.9961 O 0 0 0.8472 1.2709 -3.5248 O 0 0 -3.1574 3.9934 -3.4799 O 0 0 -2.0096 3.2140 -5.7021 O 0 0 1.2175 5.5367 -2.5708 O 0 0 0.0837 3.5644 -1.2827 O 0 0 -1.1674 5.8149 -1.7694 O 0 0 3.3178 -1.0519 0.0481 O 0 0 0.1200 -2.5606 -0.4489 O 0 0 -3.0969 -2.6486 2.4104 H 0 0 2.8579 -0.7346 3.9251 H 0 0 -1.8853 -3.5261 6.7576 H 0 0 -0.2532 -2.9231 6.9245 H 0 0 1.0973 0.6025 -0.9594 H 0 0 1.5392 -1.6592 -1.6079 H 0 0 2.2139 0.2874 1.7513 H 0 0 2.2089 -2.5139 0.9563 H 0 0 -1.3422 1.0162 -0.9784 H 0 0 -1.6812 -0.6548 -0.6064 H 0 0 -1.8603 -0.2762 -5.1193 H 0 0 -3.1617 4.0631 -2.5019 H 0 0 1.1622 6.2976 -3.1873 H 0 0 -2.0164 5.5359 -1.3659 H 0 0 3.9245 -1.0304 0.8080 H 0 0 -0.3294 -2.4203 0.4009 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 94 > 3.95267 > -11.41043 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6484 3.3518 -1.2249 N 0 0 1.6029 2.4955 -1.1477 C 0 0 3.8989 2.8862 -0.9399 C 0 0 1.6071 1.1910 -0.8152 N 0 0 4.0119 1.5339 -0.5807 C 0 0 2.8520 0.7735 -0.5395 C 0 0 5.1030 0.7692 -0.2444 N 0 0 4.6189 -0.4304 -0.0035 C 0 0 3.2590 -0.4785 -0.1628 N 0 0 4.9984 3.7213 -1.0066 N 0 0 -5.6762 1.6118 1.3178 P 0 0 -5.3769 0.2457 0.5161 O 0 0 -4.2932 -0.9398 0.6677 P 0 0 -2.8842 -0.1680 0.8055 O 0 0 -1.9002 0.1127 2.0533 P 0 0 0.1216 -1.7172 0.2982 C 0 0 3 0 0 0 1.3545 -1.3224 0.9236 O 0 0 0.5060 -2.7588 -0.7398 C 0 0 3 0 0 0 2.4386 -1.6582 0.0380 C 0 0 3 0 0 0 1.8254 -2.2135 -1.2421 C 0 0 3 0 0 0 -0.8486 -2.2471 1.3440 C 0 0 -1.1600 -1.2920 2.3519 O 0 0 -0.7442 1.0434 1.4105 O 0 0 -2.5662 0.7293 3.2495 O 0 0 -4.5746 -1.5248 2.1484 O 0 0 -4.3479 -1.9642 -0.4278 O 0 0 -4.2962 2.4450 1.1959 O 0 0 -6.8891 2.3600 0.8478 O 0 0 -5.7117 1.1648 2.8697 O 0 0 2.6200 -3.2498 -1.7925 O 0 0 -0.4625 -2.8354 -1.7680 O 0 0 0.6329 2.9183 -1.3856 H 0 0 5.2008 -1.2941 0.2885 H 0 0 5.9241 3.3735 -0.7960 H 0 0 4.8767 4.6894 -1.2708 H 0 0 -0.3048 -0.8350 -0.1909 H 0 0 0.6312 -3.7556 -0.2997 H 0 0 3.0572 -2.4078 0.5464 H 0 0 1.6688 -1.4562 -2.0189 H 0 0 -1.7772 -2.5950 0.8822 H 0 0 -0.4018 -3.1003 1.8658 H 0 0 -0.1063 1.4876 2.0085 H 0 0 -4.1071 -2.3394 2.4310 H 0 0 -4.2771 3.3757 1.5051 H 0 0 -6.5199 0.7339 3.2204 H 0 0 3.4848 -2.8658 -2.0171 H 0 0 -0.1120 -3.4296 -2.4533 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 95 > 3.99076 > -11.37234 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5042 2.0928 -2.8978 N 0 0 2.3309 1.4505 -3.1073 C 0 0 3.9966 2.1572 -1.6274 C 0 0 1.5376 0.8322 -2.2119 N 0 0 3.2416 1.5426 -0.6169 C 0 0 2.0611 0.9123 -0.9781 C 0 0 3.4509 1.4307 0.7336 N 0 0 2.4215 0.7453 1.1855 C 0 0 1.5554 0.3877 0.1881 N 0 0 5.1901 2.8013 -1.3611 N 0 0 5.6323 -1.6810 -0.4114 P 0 0 6.0915 -3.2276 -0.3228 O 0 0 5.1916 -4.5571 -0.1399 P 0 0 4.2520 -4.5346 -1.4525 O 0 0 2.7014 -4.9315 -1.6528 P 0 0 -0.0808 -2.6135 -0.0661 C 0 0 3 0 0 0 0.3005 -1.3773 -0.6914 O 0 0 0.3149 -2.4574 1.3966 C 0 0 3 0 0 0 0.2933 -0.3267 0.3022 C 0 0 3 0 0 0 -0.0308 -1.0019 1.6435 C 0 0 3 0 0 0 0.4986 -3.7915 -0.8383 C 0 0 1.9183 -3.7542 -0.8632 O 0 0 2.4338 -4.5860 -3.2099 O 0 0 2.3451 -6.3300 -1.2422 O 0 0 6.2268 -5.7591 -0.4452 O 0 0 4.4602 -4.6615 1.1656 O 0 0 5.0135 -1.3866 1.0514 O 0 0 4.7142 -1.3796 -1.5597 O 0 0 7.0126 -0.8434 -0.4169 O 0 0 -1.4347 -0.9017 1.8874 O 0 0 1.7078 -2.6541 1.5860 O 0 0 1.9859 1.4311 -4.1355 H 0 0 2.2748 0.4907 2.2249 H 0 0 5.5510 2.8493 -0.4179 H 0 0 5.7071 3.2284 -2.1173 H 0 0 -1.1751 -2.6711 -0.1380 H 0 0 -0.2332 -3.1594 2.0327 H 0 0 -0.4854 0.3928 0.0201 H 0 0 0.4768 -0.5781 2.5114 H 0 0 0.1762 -4.7340 -0.3838 H 0 0 0.1454 -3.7595 -1.8748 H 0 0 2.7618 -5.2066 -3.8949 H 0 0 6.8737 -6.0160 0.2456 H 0 0 5.5594 -1.5737 1.8444 H 0 0 6.9772 0.1246 -0.5713 H 0 0 -1.6418 0.0419 2.0002 H 0 0 1.9025 -2.4845 2.5233 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 96 > 3.99297 > -11.37013 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2039 -1.4263 3.9333 N 0 0 -2.1526 -1.4148 2.5809 C 0 0 -1.0477 -1.2434 4.6337 C 0 0 -1.0837 -1.2425 1.7808 N 0 0 0.1278 -1.0528 3.8902 C 0 0 0.0319 -1.0640 2.5053 C 0 0 1.4278 -0.8465 4.2839 N 0 0 2.1091 -0.7346 3.1646 C 0 0 1.3085 -0.8568 2.0572 N 0 0 -1.0486 -1.2484 6.0161 N 0 0 -2.0279 3.4847 -0.8347 P 0 0 -1.2610 4.2111 -2.0518 O 0 0 -0.1621 3.7161 -3.1222 P 0 0 -0.8766 2.5337 -3.9576 O 0 0 -0.6097 0.9405 -3.9601 P 0 0 0.7671 -0.9647 -1.3885 C 0 0 3 0 0 0 0.7651 -0.2295 -0.1514 O 0 0 1.1979 -2.3752 -1.0079 C 0 0 3 0 0 0 1.7932 -0.7775 0.6895 C 0 0 3 0 0 0 2.2037 -2.1303 0.1013 C 0 0 3 0 0 0 -0.6030 -0.8573 -2.0397 C 0 0 -0.8232 0.4951 -2.4234 O 0 0 -1.9089 0.3486 -4.7193 O 0 0 0.7033 0.5371 -4.5665 O 0 0 -0.1118 4.9373 -4.1814 O 0 0 1.1716 3.3557 -2.5348 O 0 0 -2.9421 2.3665 -1.5606 O 0 0 -2.7858 4.3990 0.0825 O 0 0 -0.8787 2.6103 -0.1084 O 0 0 3.5028 -2.0130 -0.4733 O 0 0 0.1076 -3.1394 -0.5074 O 0 0 -3.1005 -1.5650 2.0755 H 0 0 3.1754 -0.5673 3.0923 H 0 0 -1.9162 -1.3906 6.5152 H 0 0 -0.1902 -1.1149 6.5334 H 0 0 1.5282 -0.4924 -2.0223 H 0 0 1.6151 -2.9095 -1.8669 H 0 0 2.6241 -0.0613 0.6896 H 0 0 2.2325 -2.9387 0.8397 H 0 0 -1.4001 -1.1160 -1.3361 H 0 0 -0.6804 -1.5121 -2.9137 H 0 0 -2.8001 0.5877 -4.3868 H 0 0 -0.9465 5.2301 -4.6051 H 0 0 -3.7881 2.6415 -1.9737 H 0 0 -0.2567 3.0585 0.5032 H 0 0 4.1239 -1.8217 0.2502 H 0 0 -0.2972 -2.6494 0.2276 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 97 > 4.03545 > -11.32765 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3038 -3.2566 6.0039 N 0 0 -0.8053 -2.7996 5.3755 C 0 0 1.4851 -3.2693 5.3212 C 0 0 -0.9291 -2.3321 4.1181 N 0 0 1.4641 -2.8024 3.9979 C 0 0 0.2531 -2.3639 3.4834 C 0 0 2.4578 -2.6864 3.0566 N 0 0 1.8649 -2.1901 1.9913 C 0 0 0.5293 -1.9733 2.1987 N 0 0 2.6446 -3.7256 5.9192 N 0 0 -2.5918 4.8916 -2.4167 P 0 0 -1.7160 3.7940 -3.2090 O 0 0 -0.1743 3.8081 -3.6839 P 0 0 0.0158 2.4335 -4.5073 O 0 0 -0.1040 0.8881 -4.0544 P 0 0 -0.1611 -0.4686 -0.8413 C 0 0 3 0 0 0 0.0274 -1.6732 -0.0848 O 0 0 -0.0676 0.6717 0.1667 C 0 0 3 0 0 0 -0.4409 -1.4420 1.2553 C 0 0 3 0 0 0 -0.6871 0.0620 1.4099 C 0 0 3 0 0 0 0.8377 -0.4317 -1.9876 C 0 0 0.7511 0.7996 -2.6862 O 0 0 -1.6417 0.7580 -3.5707 O 0 0 0.2945 -0.0934 -5.1187 O 0 0 -0.1411 4.9426 -4.8352 O 0 0 0.8186 4.0164 -2.5775 O 0 0 -3.9935 4.1328 -2.1456 O 0 0 -2.7327 6.2138 -3.1128 O 0 0 -1.9251 4.9738 -0.9475 O 0 0 -2.0913 0.3070 1.3894 O 0 0 1.2819 1.0356 0.4276 O 0 0 -1.7153 -2.8121 5.9657 H 0 0 2.3567 -1.9727 1.0530 H 0 0 2.6183 -4.0540 6.8748 H 0 0 3.5188 -3.7334 5.4113 H 0 0 -1.1815 -0.5010 -1.2430 H 0 0 -0.5924 1.5637 -0.1902 H 0 0 -1.3592 -2.0280 1.3811 H 0 0 -0.2846 0.4796 2.3388 H 0 0 0.6675 -1.2747 -2.6672 H 0 0 1.8628 -0.5470 -1.6189 H 0 0 -1.9779 1.3796 -2.8904 H 0 0 -0.7636 4.8701 -5.5897 H 0 0 -3.9817 3.2678 -1.6833 H 0 0 -1.1023 5.4945 -0.8292 H 0 0 -2.4714 -0.1191 2.1768 H 0 0 1.7678 0.2412 0.7020 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 98 > 4.11749 > -11.24561 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8509 -3.4218 2.9942 N 0 0 0.7001 -2.9423 2.4657 C 0 0 3.0059 -2.7243 2.7911 C 0 0 0.5096 -1.8279 1.7333 N 0 0 2.9158 -1.5441 2.0373 C 0 0 1.6687 -1.1750 1.5557 C 0 0 3.8677 -0.6279 1.6621 N 0 0 3.2142 0.2810 0.9699 C 0 0 1.8798 -0.0062 0.8719 N 0 0 4.2055 -3.1710 3.3121 N 0 0 6.8385 7.5585 0.9907 P 0 0 5.4322 6.8405 1.3195 O 0 0 4.0178 6.8353 0.5430 P 0 0 4.2800 5.9740 -0.7960 O 0 0 4.7503 4.4454 -1.0153 P 0 0 1.1284 2.8929 -0.7432 C 0 0 3 0 0 0 1.4408 1.4961 -0.8997 O 0 0 0.9227 3.0778 0.7510 C 0 0 3 0 0 0 0.8506 0.7733 0.2035 C 0 0 3 0 0 0 0.1875 1.8032 1.1173 C 0 0 3 0 0 0 2.2264 3.7507 -1.3593 C 0 0 3.4560 3.5384 -0.6776 O 0 0 4.9265 4.3311 -2.6190 O 0 0 5.9809 4.0656 -0.2426 O 0 0 3.0965 5.8682 1.4534 O 0 0 3.4330 8.1966 0.3025 O 0 0 7.1742 7.1002 -0.5230 O 0 0 7.9358 7.2707 1.9737 O 0 0 6.4819 9.1264 0.8336 O 0 0 -1.1902 1.9153 0.7643 O 0 0 0.1963 4.2515 1.0450 O 0 0 -0.1864 -3.5367 2.6591 H 0 0 3.6605 1.1585 0.5250 H 0 0 4.2293 -4.0265 3.8499 H 0 0 5.0595 -2.6517 3.1600 H 0 0 0.1973 3.0898 -1.2904 H 0 0 1.8814 3.1109 1.2807 H 0 0 0.1315 0.0651 -0.2239 H 0 0 0.2386 1.5753 2.1865 H 0 0 1.9576 4.8099 -1.3030 H 0 0 2.3668 3.4704 -2.4078 H 0 0 4.1900 4.6076 -3.2044 H 0 0 3.4210 4.9672 1.6648 H 0 0 6.5129 7.2691 -1.2274 H 0 0 6.3703 9.6703 1.6421 H 0 0 -1.6127 1.0644 0.9725 H 0 0 -0.0034 4.2404 1.9965 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 99 > 4.13646 > -11.22664 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6575 -4.0370 -0.8664 N 0 0 -1.7348 -3.3700 -0.1351 C 0 0 -3.6210 -3.3206 -1.5132 C 0 0 -1.6164 -2.0437 0.0618 N 0 0 -3.5855 -1.9245 -1.3719 C 0 0 -2.5794 -1.3741 -0.5895 C 0 0 -4.3963 -0.9401 -1.8825 N 0 0 -3.8956 0.1856 -1.4224 C 0 0 -2.7910 -0.0225 -0.6354 N 0 0 -4.5861 -3.9558 -2.2717 N 0 0 2.4279 2.1270 -2.0916 P 0 0 3.5021 2.3463 -0.9071 O 0 0 4.8474 1.5481 -0.5096 P 0 0 4.3612 0.0323 -0.2400 O 0 0 3.4399 -0.5773 0.9387 P 0 0 -0.1686 0.8761 1.3927 C 0 0 3 0 0 0 -0.6435 0.6928 0.0458 O 0 0 -1.3897 0.6471 2.2642 C 0 0 3 0 0 0 -2.0424 1.0413 0.0124 C 0 0 3 0 0 0 -2.4819 1.3145 1.4510 C 0 0 3 0 0 0 0.9713 -0.0892 1.6769 C 0 0 2.0665 0.2660 0.8432 O 0 0 3.0438 -2.0405 0.3754 O 0 0 4.0881 -0.5824 2.2927 O 0 0 5.6622 1.4425 -1.9018 O 0 0 5.6247 2.1620 0.6183 O 0 0 1.2997 3.2436 -1.7881 O 0 0 1.9050 0.7254 -2.2138 O 0 0 3.1633 2.6836 -3.4178 O 0 0 -2.4638 2.7232 1.6780 O 0 0 -1.2329 1.1960 3.5551 O 0 0 -0.9920 -3.9880 0.3576 H 0 0 -4.2868 1.1743 -1.6214 H 0 0 -4.5794 -4.9639 -2.3469 H 0 0 -5.3007 -3.4229 -2.7487 H 0 0 0.2003 1.9069 1.4758 H 0 0 -1.5979 -0.4251 2.3589 H 0 0 -2.1347 1.9305 -0.6227 H 0 0 -3.4823 0.9511 1.7054 H 0 0 0.6843 -1.1195 1.4467 H 0 0 1.2864 -0.0258 2.7231 H 0 0 2.6279 -2.1085 -0.5104 H 0 0 5.2182 1.0466 -2.6816 H 0 0 1.5739 4.1809 -1.6969 H 0 0 2.7306 2.5581 -4.2890 H 0 0 -3.1518 3.1165 1.1142 H 0 0 -2.0875 1.1153 4.0117 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 100 > 4.14378 > -11.21932 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4958 4.9527 1.6511 N 0 0 0.7637 4.4567 1.6816 C 0 0 -1.3746 4.4521 0.7353 C 0 0 1.3100 3.4977 0.9098 N 0 0 -0.9019 3.4461 -0.1210 C 0 0 0.4138 3.0343 0.0243 C 0 0 -1.5159 2.7441 -1.1277 N 0 0 -0.5972 1.9157 -1.5785 C 0 0 0.5910 2.0475 -0.9138 N 0 0 -2.6722 4.9232 0.6670 N 0 0 -1.6448 -0.0503 2.1451 P 0 0 -1.3467 -1.5224 2.7308 O 0 0 -2.1015 -2.9290 2.4909 P 0 0 -1.5495 -3.4305 1.0597 O 0 0 -0.0702 -3.6396 0.4491 P 0 0 2.3765 -0.9036 -0.6081 C 0 0 3 0 0 0 1.9040 0.3300 -0.0432 O 0 0 1.8223 -0.9162 -2.0274 C 0 0 3 0 0 0 1.8201 1.3017 -1.1077 C 0 0 3 0 0 0 1.9849 0.5386 -2.4309 C 0 0 3 0 0 0 2.0269 -2.0771 0.2974 C 0 0 0.6274 -2.1820 0.5201 O 0 0 0.6970 -4.4993 1.5848 O 0 0 -0.0553 -4.2720 -0.9131 O 0 0 -1.3840 -3.9155 3.5518 O 0 0 -3.5956 -2.8649 2.6120 O 0 0 -0.2815 0.7759 2.4018 O 0 0 -2.8716 0.6029 2.7136 O 0 0 -1.6889 -0.2385 0.5423 O 0 0 3.3144 0.7288 -2.9158 O 0 0 0.4469 -1.2654 -2.0417 O 0 0 1.4190 4.8909 2.4290 H 0 0 -0.7562 1.2021 -2.3742 H 0 0 -3.3218 4.5492 -0.0115 H 0 0 -2.9752 5.6477 1.3034 H 0 0 3.4715 -0.8281 -0.6515 H 0 0 2.3721 -1.6181 -2.6623 H 0 0 2.6430 2.0141 -0.9703 H 0 0 1.3025 0.8538 -3.2244 H 0 0 2.4142 -3.0069 -0.1332 H 0 0 2.4897 -1.9355 1.2795 H 0 0 0.7234 -4.1546 2.5026 H 0 0 -1.7499 -4.8160 3.6833 H 0 0 0.5609 0.4247 2.0421 H 0 0 -0.9193 -0.6456 0.0905 H 0 0 3.4107 1.6713 -3.1356 H 0 0 0.1416 -1.2116 -2.9634 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 101 > 4.15303 > -11.21007 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0698 -3.9812 1.9509 N 0 0 -2.8177 -3.2374 0.8478 C 0 0 -2.4282 -3.6677 3.1136 C 0 0 -1.9897 -2.1835 0.7139 N 0 0 -1.5399 -2.5818 3.0808 C 0 0 -1.3786 -1.9114 1.8775 C 0 0 -0.7562 -2.0157 4.0566 N 0 0 -0.1336 -1.0204 3.4615 C 0 0 -0.4710 -0.9184 2.1391 N 0 0 -2.6539 -4.3959 4.2664 N 0 0 2.5736 5.0511 8.4284 P 0 0 1.6536 4.7410 7.1399 O 0 0 1.9177 4.9900 5.5673 P 0 0 3.0477 3.9124 5.1608 O 0 0 3.0499 2.2981 5.1829 P 0 0 1.3984 1.8845 1.6183 C 0 0 3 0 0 0 1.3530 0.4491 1.5187 O 0 0 -0.0194 2.2887 1.9897 C 0 0 3 0 0 0 0.0037 0.0617 1.1765 C 0 0 3 0 0 0 -0.8417 1.3347 1.1445 C 0 0 3 0 0 0 2.4764 2.3109 2.6064 C 0 0 2.1606 1.8436 3.9118 O 0 0 4.5690 1.9172 4.7790 O 0 0 2.6021 1.7017 6.4866 O 0 0 0.5733 4.4282 4.8674 O 0 0 2.2540 6.4086 5.2107 O 0 0 1.7687 4.3549 9.6456 O 0 0 2.8840 6.5030 8.6489 O 0 0 3.8737 4.1081 8.2556 O 0 0 -0.9103 1.8098 -0.1991 O 0 0 -0.2895 3.6491 1.7271 O 0 0 -3.3556 -3.5315 -0.0470 H 0 0 0.5642 -0.3502 3.9426 H 0 0 -3.3016 -5.1718 4.2486 H 0 0 -2.1772 -4.1616 5.1265 H 0 0 1.6700 2.2781 0.6302 H 0 0 -0.2206 2.0935 3.0488 H 0 0 0.0505 -0.4352 0.2008 H 0 0 -1.8672 1.2199 1.5086 H 0 0 2.5647 3.4014 2.6227 H 0 0 3.4371 1.8765 2.3132 H 0 0 4.9619 2.3032 3.9678 H 0 0 0.2840 3.5118 5.0633 H 0 0 1.5377 3.4041 9.5770 H 0 0 4.5882 4.3930 7.6471 H 0 0 -1.4078 1.1516 -0.7141 H 0 0 -0.1675 3.7998 0.7743 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 102 > 4.16133 > -11.20177 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4180 -4.0613 0.8388 N 0 0 1.1606 -2.9311 0.8931 C 0 0 -0.9248 -3.9739 1.0640 C 0 0 0.7573 -1.6712 1.1434 N 0 0 -1.4456 -2.7016 1.3466 C 0 0 -0.5650 -1.6295 1.3704 C 0 0 -2.7249 -2.2824 1.6216 N 0 0 -2.6249 -0.9853 1.8176 C 0 0 -1.3356 -0.5411 1.6826 N 0 0 -1.7248 -5.1001 1.0174 N 0 0 -2.0292 0.0867 -3.2025 P 0 0 -0.5979 -0.3392 -3.8133 O 0 0 0.7836 -0.7821 -3.1054 P 0 0 1.1445 0.4284 -2.0977 O 0 0 1.6893 1.9157 -2.4256 P 0 0 0.8768 1.8558 0.7388 C 0 0 3 0 0 0 -0.4421 1.3132 0.5700 O 0 0 1.0129 2.1580 2.2246 C 0 0 3 0 0 0 -0.9084 0.8360 1.8439 C 0 0 3 0 0 0 0.2133 1.0407 2.8581 C 0 0 3 0 0 0 1.0456 3.1054 -0.1155 C 0 0 0.7914 2.8819 -1.4946 O 0 0 3.1647 1.9417 -1.7652 O 0 0 1.6526 2.2804 -3.8820 O 0 0 0.3317 -1.9832 -2.1249 O 0 0 1.8822 -1.1475 -4.0608 O 0 0 -1.7664 1.5472 -2.5631 O 0 0 -2.6322 -0.9012 -2.2463 O 0 0 -2.9462 0.4100 -4.4926 O 0 0 -0.2997 1.4462 4.1173 O 0 0 2.3647 2.1541 2.6450 O 0 0 2.2212 -3.0585 0.7046 H 0 0 -3.4457 -0.3236 2.0587 H 0 0 -1.3105 -5.9992 0.8132 H 0 0 -2.7192 -5.0340 1.1867 H 0 0 1.5926 1.0889 0.4231 H 0 0 0.5824 3.1319 2.4863 H 0 0 -1.7941 1.4258 2.1102 H 0 0 0.8343 0.1554 3.0264 H 0 0 2.0476 3.5307 0.0006 H 0 0 0.3268 3.8699 0.1994 H 0 0 3.9086 1.5271 -2.2517 H 0 0 -0.4034 -1.8273 -1.4952 H 0 0 -1.3898 2.2525 -3.1312 H 0 0 -3.3541 -0.3346 -4.9837 H 0 0 -0.8724 0.7303 4.4415 H 0 0 2.7520 1.2918 2.4174 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 103 > 4.1653 > -11.1978 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5658 2.8228 -1.5620 N 0 0 -0.9889 1.6286 -1.8291 C 0 0 -1.0926 3.5578 -0.5152 C 0 0 0.0293 1.0249 -1.1885 N 0 0 -0.0283 3.0135 0.2206 C 0 0 0.4663 1.7757 -0.1669 C 0 0 0.6579 3.4898 1.3107 N 0 0 1.5516 2.5641 1.5815 C 0 0 1.4783 1.5032 0.7141 N 0 0 -1.6501 4.7831 -0.2011 N 0 0 -2.8481 0.4231 1.7735 P 0 0 -2.8226 -0.3125 0.3377 O 0 0 -2.5015 -1.8360 -0.0852 P 0 0 -1.1297 -2.1925 0.6831 O 0 0 -0.2393 -3.5372 0.7354 P 0 0 2.1656 -1.6403 -0.4617 C 0 0 3 0 0 0 1.5468 -0.8410 0.5628 O 0 0 2.9691 -0.6545 -1.2946 C 0 0 3 0 0 0 2.3429 0.3394 0.7747 C 0 0 3 0 0 0 3.4896 0.2903 -0.2340 C 0 0 3 0 0 0 1.0991 -2.3678 -1.2707 C 0 0 0.6270 -3.5476 -0.6279 O 0 0 0.8452 -3.2224 1.8938 O 0 0 -1.0290 -4.7905 0.9819 O 0 0 -3.6146 -2.6979 0.7102 O 0 0 -2.4786 -2.0768 -1.5664 O 0 0 -4.0812 -0.2581 2.5640 O 0 0 -1.5415 0.3925 2.5115 O 0 0 -3.3948 1.9040 1.4290 O 0 0 3.8367 1.5457 -0.7833 O 0 0 4.0222 -1.3094 -1.9778 O 0 0 -1.4050 1.0852 -2.6705 H 0 0 2.2746 2.6065 2.3848 H 0 0 -1.2988 5.3254 0.5765 H 0 0 -2.4180 5.1394 -0.7534 H 0 0 2.8204 -2.3703 0.0309 H 0 0 2.3531 -0.1288 -2.0324 H 0 0 2.7373 0.2855 1.7962 H 0 0 4.3892 -0.1323 0.2312 H 0 0 1.5169 -2.6950 -2.2282 H 0 0 0.2457 -1.7202 -1.4861 H 0 0 1.3901 -3.9591 2.2435 H 0 0 -3.6899 -2.5916 1.6825 H 0 0 -4.2244 -0.0294 3.5068 H 0 0 -4.2406 1.9955 0.9411 H 0 0 4.1327 2.1131 -0.0512 H 0 0 4.5682 -0.6226 -2.3973 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 104 > 4.20078 > -11.16232 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1662 -4.8350 1.3915 N 0 0 -2.4756 -4.2859 0.3645 C 0 0 -3.1809 -4.1857 2.5915 C 0 0 -1.7641 -3.1425 0.3434 N 0 0 -2.4665 -2.9803 2.6753 C 0 0 -1.8014 -2.5382 1.5417 C 0 0 -2.2876 -2.0971 3.7106 N 0 0 -1.5346 -1.1362 3.2171 C 0 0 -1.1953 -1.3621 1.9112 N 0 0 -3.8745 -4.7046 3.6687 N 0 0 -0.6391 3.8656 -2.4417 P 0 0 0.4589 2.8250 -2.9985 O 0 0 0.3152 1.5224 -3.9392 P 0 0 1.7967 0.8817 -3.9821 O 0 0 2.8713 0.6158 -2.8063 P 0 0 1.8958 -0.5351 0.6057 C 0 0 3 0 0 0 0.6877 -1.3113 0.5226 O 0 0 1.4419 0.9089 0.7513 C 0 0 3 0 0 0 -0.4076 -0.5200 1.0299 C 0 0 3 0 0 0 0.2177 0.7394 1.6267 C 0 0 3 0 0 0 2.7771 -0.8121 -0.6047 C 0 0 2.1177 -0.3898 -1.7915 O 0 0 3.9814 -0.3177 -3.5208 O 0 0 3.4199 1.8649 -2.1784 O 0 0 -0.5237 0.4825 -3.0281 O 0 0 -0.2856 1.7871 -5.2888 O 0 0 -1.5347 2.9821 -1.4262 O 0 0 -1.4305 4.5776 -3.4999 O 0 0 0.1852 4.8429 -1.4544 O 0 0 -0.6406 1.8591 1.5103 O 0 0 2.4303 1.7195 1.3579 O 0 0 -2.4997 -4.8437 -0.5652 H 0 0 -1.2183 -0.2638 3.7707 H 0 0 -4.3768 -5.5761 3.5671 H 0 0 -3.8843 -4.2244 4.5582 H 0 0 2.4336 -0.8653 1.5033 H 0 0 1.1659 1.3694 -0.2038 H 0 0 -1.0627 -0.2667 0.1860 H 0 0 0.5157 0.6330 2.6757 H 0 0 2.9600 -1.8866 -0.7037 H 0 0 3.7422 -0.3043 -0.5013 H 0 0 3.6896 -1.1420 -3.9649 H 0 0 -0.1861 0.2557 -2.1355 H 0 0 -1.0889 2.5019 -0.6965 H 0 0 0.7134 5.5727 -1.8427 H 0 0 -1.4466 1.6643 2.0180 H 0 0 2.6677 1.3230 2.2133 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 105 > 4.23159 > -11.13151 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7426 1.1154 -3.3332 N 0 0 -1.6680 1.2275 -2.5181 C 0 0 -3.9170 0.6619 -2.8083 C 0 0 -1.5744 0.9464 -1.2048 N 0 0 -3.9250 0.3397 -1.4420 C 0 0 -2.7470 0.5052 -0.7260 C 0 0 -4.9244 -0.1347 -0.6277 N 0 0 -4.3682 -0.2566 0.5578 C 0 0 -3.0496 0.1216 0.5526 N 0 0 -5.0430 0.5304 -3.5998 N 0 0 2.6352 -1.8198 -2.0294 P 0 0 3.8434 -0.7794 -1.7828 O 0 0 4.2793 0.0750 -0.4852 P 0 0 2.9407 0.8413 -0.0205 O 0 0 2.2017 2.1580 -0.5879 P 0 0 -0.1012 1.0409 2.1203 C 0 0 3 0 0 0 -1.4692 1.3417 1.7976 O 0 0 0.1562 -0.3127 1.4812 C 0 0 3 0 0 0 -2.1859 0.0915 1.7159 C 0 0 3 0 0 0 -1.1459 -1.0322 1.7710 C 0 0 3 0 0 0 0.8167 2.1677 1.6630 C 0 0 0.8200 2.2652 0.2442 O 0 0 3.1053 3.3772 -0.0280 O 0 0 2.0210 2.1713 -2.0786 O 0 0 4.4811 -1.0491 0.6596 O 0 0 5.4708 0.9642 -0.6920 O 0 0 1.3210 -0.8839 -2.1199 O 0 0 2.5317 -2.9253 -1.0193 O 0 0 2.8324 -2.3243 -3.5514 O 0 0 -1.3931 -2.0745 0.8466 O 0 0 1.2638 -0.9571 2.0809 O 0 0 -0.7616 1.5930 -2.9881 H 0 0 -4.8664 -0.6112 1.4500 H 0 0 -4.9953 0.7724 -4.5801 H 0 0 -5.9128 0.1951 -3.2085 H 0 0 -0.0291 0.9706 3.2140 H 0 0 0.3324 -0.2492 0.4035 H 0 0 -2.8334 0.0392 2.5996 H 0 0 -1.1262 -1.4755 2.7742 H 0 0 1.8313 2.0026 2.0394 H 0 0 0.4587 3.1270 2.0495 H 0 0 3.2943 3.4344 0.9325 H 0 0 3.7430 -1.6649 0.8546 H 0 0 1.3075 -0.1473 -2.7675 H 0 0 3.4982 -3.0201 -3.7375 H 0 0 -0.6446 -2.6932 0.8940 H 0 0 1.3224 -1.8505 1.7018 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 106 > 4.2606 > -11.1025 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0133 2.8597 -2.9261 N 0 0 2.0190 3.0753 -2.0327 C 0 0 3.4810 1.5886 -3.0914 C 0 0 1.3879 2.1849 -1.2434 N 0 0 2.8880 0.5827 -2.3128 C 0 0 1.8755 0.9497 -1.4388 C 0 0 3.1239 -0.7680 -2.2364 N 0 0 2.2758 -1.2131 -1.3338 C 0 0 1.4946 -0.2131 -0.8202 N 0 0 4.4964 1.3185 -3.9896 N 0 0 5.7586 -2.8923 0.5315 P 0 0 4.5357 -3.9399 0.6074 O 0 0 3.9172 -4.7605 1.8517 P 0 0 2.6536 -5.5431 1.2247 O 0 0 1.2499 -5.9979 1.8828 P 0 0 -0.0247 -2.3763 1.2272 C 0 0 3 0 0 0 -0.2143 -1.5877 0.0383 O 0 0 1.1625 -1.7636 1.9569 C 0 0 3 0 0 0 0.4690 -0.3280 0.2041 C 0 0 3 0 0 0 0.9779 -0.2963 1.6425 C 0 0 3 0 0 0 0.1706 -3.8363 0.8444 C 0 0 0.4071 -4.6209 2.0043 O 0 0 0.5218 -6.8037 0.6841 O 0 0 1.3870 -6.7721 3.1611 O 0 0 4.9979 -5.9347 2.1083 O 0 0 3.6086 -3.9278 3.0614 O 0 0 5.2104 -1.5575 1.2582 O 0 0 7.0508 -3.4092 1.0956 O 0 0 5.8472 -2.4696 -1.0250 O 0 0 2.1682 0.4480 1.8048 O 0 0 1.1065 -1.9913 3.3522 O 0 0 1.6875 4.1041 -1.9419 H 0 0 2.1954 -2.2429 -1.0173 H 0 0 4.8421 0.3760 -4.1090 H 0 0 4.8977 2.0714 -4.5319 H 0 0 -0.9280 -2.2890 1.8450 H 0 0 2.1254 -2.1238 1.5796 H 0 0 -0.2580 0.4719 0.0255 H 0 0 0.2156 0.1386 2.3013 H 0 0 0.9980 -3.9382 0.1348 H 0 0 -0.7246 -4.2151 0.3391 H 0 0 -0.3097 -7.2871 0.8758 H 0 0 5.2513 -6.5174 1.3611 H 0 0 4.3816 -1.1455 0.9337 H 0 0 5.0505 -2.1060 -1.4661 H 0 0 2.4686 0.3217 2.7210 H 0 0 1.1484 -2.9528 3.4921 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 107 > 4.27667 > -11.08643 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6254 3.0373 2.9745 N 0 0 0.4428 2.2267 3.1599 C 0 0 -0.9837 3.3661 1.7002 C 0 0 1.2416 1.6614 2.2347 N 0 0 -0.2085 2.8318 0.6596 C 0 0 0.8518 2.0040 0.9966 C 0 0 -0.2958 2.9703 -0.7030 N 0 0 0.6868 2.2394 -1.1857 C 0 0 1.3932 1.6023 -0.2004 N 0 0 -2.0680 4.1885 1.4587 N 0 0 -4.2745 0.4428 1.0648 P 0 0 -3.4120 -0.9120 0.8954 O 0 0 -1.8229 -1.1627 1.0273 P 0 0 -1.6064 -2.6989 0.5853 O 0 0 -0.4100 -3.7422 0.8809 P 0 0 2.7243 -1.6352 -0.1954 C 0 0 3 0 0 0 2.3228 -0.4336 0.4939 O 0 0 3.4601 -1.1655 -1.4421 C 0 0 3 0 0 0 2.5298 0.7107 -0.3585 C 0 0 3 0 0 0 2.7782 0.1498 -1.7553 C 0 0 3 0 0 0 1.4824 -2.4896 -0.4404 C 0 0 0.9549 -2.8794 0.8239 O 0 0 -0.5771 -4.0482 2.4612 O 0 0 -0.4272 -4.9707 0.0177 O 0 0 -1.2170 -0.3309 -0.2168 O 0 0 -1.2458 -0.8032 2.3651 O 0 0 -3.8540 1.3303 -0.2195 O 0 0 -4.1326 1.1422 2.3843 O 0 0 -5.7804 -0.0232 0.7060 O 0 0 3.6413 0.9806 -2.5124 O 0 0 3.4113 -2.0766 -2.5216 O 0 0 0.6848 2.0011 4.1929 H 0 0 0.9152 2.1371 -2.2373 H 0 0 -2.6037 4.5503 2.2358 H 0 0 -2.3331 4.4286 0.5131 H 0 0 3.4037 -2.1800 0.4702 H 0 0 4.5178 -0.9910 -1.2095 H 0 0 3.4029 1.2625 0.0121 H 0 0 1.8600 -0.0182 -2.3294 H 0 0 0.7147 -1.9320 -0.9835 H 0 0 1.7337 -3.3958 -0.9997 H 0 0 -0.5846 -3.2950 3.0895 H 0 0 -1.5589 -0.5085 -1.1186 H 0 0 -2.9977 1.8085 -0.2046 H 0 0 -6.3009 -0.5036 1.3843 H 0 0 3.2179 1.8513 -2.5957 H 0 0 2.4980 -2.1175 -2.8513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 108 > 4.28386 > -11.07924 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0002 0.3164 4.5425 N 0 0 -1.5878 1.1640 3.5707 C 0 0 -1.5807 -0.9814 4.5015 C 0 0 -0.7843 0.9125 2.5198 N 0 0 -0.7402 -1.3482 3.4385 C 0 0 -0.3928 -0.3713 2.5174 C 0 0 -0.1623 -2.5491 3.1069 N 0 0 0.5200 -2.3093 2.0071 C 0 0 0.4257 -1.0013 1.6155 N 0 0 -1.9745 -1.8847 5.4712 N 0 0 -0.1159 3.7573 -0.3827 P 0 0 -1.1414 2.5256 -0.5587 O 0 0 -1.8963 1.9496 -1.8634 P 0 0 -0.7104 1.5713 -2.8882 O 0 0 -0.6119 0.5300 -4.1167 P 0 0 1.1429 -0.7945 -1.8153 C 0 0 3 0 0 0 0.2462 -0.7479 -0.6939 O 0 0 2.4206 -1.3950 -1.2424 C 0 0 3 0 0 0 1.0320 -0.3860 0.4532 C 0 0 3 0 0 0 2.4847 -0.7789 0.1475 C 0 0 3 0 0 0 0.4981 -1.5710 -2.9552 C 0 0 -0.6853 -0.9316 -3.4303 O 0 0 -2.0477 0.6720 -4.8477 O 0 0 0.5627 0.7493 -5.0263 O 0 0 -2.4584 0.5193 -1.3623 O 0 0 -2.9447 2.8605 -2.4327 O 0 0 0.2310 3.7412 1.1963 O 0 0 -0.6197 5.0781 -0.8865 O 0 0 1.2580 3.2556 -1.0692 O 0 0 3.2824 0.4018 0.0905 O 0 0 2.3263 -2.8102 -1.1361 O 0 0 -1.9541 2.1818 3.6510 H 0 0 1.0975 -3.0448 1.4658 H 0 0 -2.5799 -1.5815 6.2219 H 0 0 -1.6620 -2.8457 5.4371 H 0 0 1.3314 0.2428 -2.1148 H 0 0 3.2893 -1.1610 -1.8651 H 0 0 0.9483 0.6999 0.5766 H 0 0 2.9331 -1.4454 0.8906 H 0 0 0.1884 -2.5663 -2.6218 H 0 0 1.1933 -1.6915 -3.7920 H 0 0 -2.8644 0.5452 -4.3195 H 0 0 -1.8315 -0.1254 -0.9705 H 0 0 0.5685 2.9134 1.5999 H 0 0 1.3370 3.2831 -2.0466 H 0 0 3.2729 0.8014 0.9772 H 0 0 1.4869 -3.0271 -0.6974 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 109 > 4.30137 > -11.06173 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3933 -1.1549 -0.0582 N 0 0 4.7364 -2.2108 -0.5941 C 0 0 4.6656 -0.1002 0.4108 C 0 0 3.4096 -2.3909 -0.7424 N 0 0 3.2691 -0.1882 0.3025 C 0 0 2.7329 -1.3337 -0.2675 C 0 0 2.2708 0.6832 0.6652 N 0 0 1.1520 0.0830 0.3198 C 0 0 1.3767 -1.1461 -0.2396 N 0 0 5.2898 1.0015 0.9648 N 0 0 -0.9721 3.6894 -0.1712 P 0 0 -2.0163 3.7639 1.0559 O 0 0 -2.4433 2.6951 2.1861 P 0 0 -2.8772 1.3738 1.3674 O 0 0 -3.2907 -0.1014 1.8774 P 0 0 -1.9637 -2.1915 -0.7255 C 0 0 3 0 0 0 -0.7868 -2.0335 0.0997 O 0 0 -1.4596 -2.4668 -2.1439 C 0 0 3 0 0 0 0.3820 -2.0723 -0.7381 C 0 0 3 0 0 0 -0.0885 -1.8254 -2.1673 C 0 0 3 0 0 0 -2.7826 -0.9064 -0.6126 C 0 0 -3.6080 -0.9632 0.5482 O 0 0 -1.9107 -0.7232 2.4432 O 0 0 -4.4080 -0.1109 2.8816 O 0 0 -1.0412 2.2815 2.8761 O 0 0 -3.4795 3.1972 3.1494 O 0 0 0.4811 3.5910 0.5267 O 0 0 -1.2602 2.6073 -1.1702 O 0 0 -0.9973 5.1873 -0.7780 O 0 0 -0.2252 -0.4358 -2.4365 O 0 0 -1.3223 -3.8775 -2.3043 O 0 0 5.3647 -3.0196 -0.9514 H 0 0 0.1604 0.4939 0.4450 H 0 0 6.2984 1.0268 1.0252 H 0 0 4.7480 1.7817 1.3112 H 0 0 -2.5280 -3.0406 -0.3233 H 0 0 -2.1454 -2.1006 -2.9138 H 0 0 0.7897 -3.0859 -0.6389 H 0 0 0.6040 -2.2573 -2.8967 H 0 0 -3.4628 -0.8069 -1.4638 H 0 0 -2.1449 -0.0200 -0.5740 H 0 0 -1.1307 -0.7752 1.8527 H 0 0 -0.3100 1.9558 2.3099 H 0 0 1.2672 3.4236 -0.0355 H 0 0 -0.8203 5.9439 -0.1794 H 0 0 -0.5841 -0.3471 -3.3359 H 0 0 -0.9575 -4.0348 -3.1919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 110 > 4.35309 > -11.01001 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1390 4.6033 1.8506 N 0 0 0.6504 3.9516 0.7692 C 0 0 1.9942 3.9417 2.6828 C 0 0 0.8868 2.6872 0.3706 N 0 0 2.3096 2.6149 2.3526 C 0 0 1.7299 2.0734 1.2161 C 0 0 3.1210 1.6914 2.9631 N 0 0 3.0337 0.6098 2.2169 C 0 0 2.1898 0.7806 1.1545 N 0 0 2.5184 4.5638 3.8000 N 0 0 -1.9582 1.5594 2.7828 P 0 0 -3.3530 1.0706 3.4269 O 0 0 -3.9845 -0.3830 3.7279 P 0 0 -3.9277 -1.1474 2.3078 O 0 0 -2.9337 -2.2429 1.6632 P 0 0 0.1214 -1.7992 0.1082 C 0 0 3 0 0 0 0.4036 -0.3905 0.2236 O 0 0 1.3948 -2.4167 -0.4541 C 0 0 3 0 0 0 1.8251 -0.1762 0.1278 C 0 0 3 0 0 0 2.4731 -1.5571 0.1750 C 0 0 3 0 0 0 -0.3060 -2.3189 1.4807 C 0 0 -1.4662 -1.6163 1.9123 O 0 0 -3.0043 -3.4756 2.7083 O 0 0 -3.2411 -2.6098 0.2409 O 0 0 -2.8510 -1.1131 4.6202 O 0 0 -5.3473 -0.3543 4.3562 O 0 0 -2.0615 3.1710 2.8478 O 0 0 -0.7261 0.9785 3.4107 O 0 0 -2.1363 1.2457 1.2071 O 0 0 3.6637 -1.6021 -0.5910 O 0 0 1.5473 -3.7910 -0.1625 O 0 0 -0.0242 4.5252 0.1429 H 0 0 3.5631 -0.3115 2.4142 H 0 0 3.1526 4.0720 4.4149 H 0 0 2.2646 5.5207 4.0042 H 0 0 -0.7090 -1.9111 -0.5965 H 0 0 1.4191 -2.3065 -1.5452 H 0 0 2.0299 0.3132 -0.8334 H 0 0 2.6993 -1.9127 1.1850 H 0 0 -0.5139 -3.3933 1.4568 H 0 0 0.4678 -2.1332 2.2320 H 0 0 -3.7809 -4.0740 2.6817 H 0 0 -2.7902 -0.8998 5.5755 H 0 0 -1.8835 3.6231 3.6997 H 0 0 -1.3683 1.3708 0.6098 H 0 0 4.2861 -0.9663 -0.1989 H 0 0 1.7010 -3.8905 0.7919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 111 > 4.38263 > -10.98047 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0824 -0.2161 -0.0852 N 0 0 5.2811 -0.3319 1.0003 C 0 0 5.5271 -0.3444 -1.3249 C 0 0 3.9552 -0.5648 1.0484 N 0 0 4.1467 -0.5918 -1.3857 C 0 0 3.4505 -0.6836 -0.1895 C 0 0 3.2993 -0.7735 -2.4522 N 0 0 2.1126 -0.9681 -1.9178 C 0 0 2.1500 -0.9172 -0.5500 N 0 0 6.3021 -0.2318 -2.4639 N 0 0 -0.4494 2.7299 1.7212 P 0 0 -1.9004 2.4536 1.0712 O 0 0 -2.7414 3.2519 -0.0515 P 0 0 -4.0122 2.2850 -0.3199 O 0 0 -4.0588 0.6842 -0.5560 P 0 0 -1.2220 -1.3203 -0.1913 C 0 0 3 0 0 0 -0.1146 -0.4021 -0.1941 O 0 0 -0.5836 -2.6929 -0.3010 C 0 0 3 0 0 0 1.0318 -1.0790 0.3612 C 0 0 3 0 0 0 0.6323 -2.5370 0.5931 C 0 0 3 0 0 0 -2.1711 -0.9961 -1.3357 C 0 0 -2.6204 0.3457 -1.2055 O 0 0 -3.9777 0.0990 0.9496 O 0 0 -5.2459 0.2105 -1.3428 O 0 0 -3.3822 4.4953 0.7569 O 0 0 -1.9696 3.6210 -1.2841 O 0 0 -0.6732 4.0736 2.5898 O 0 0 0.6784 2.7811 0.7333 O 0 0 -0.3295 1.5710 2.8412 O 0 0 0.2522 -2.6970 1.9589 O 0 0 -1.4587 -3.7228 0.1051 O 0 0 5.7741 -0.2203 1.9599 H 0 0 1.2013 -1.1466 -2.4721 H 0 0 7.2935 -0.0519 -2.3802 H 0 0 5.8838 -0.3196 -3.3802 H 0 0 -1.7430 -1.2013 0.7654 H 0 0 -0.2646 -2.8849 -1.3325 H 0 0 1.2864 -0.5642 1.2948 H 0 0 1.4150 -3.2708 0.3776 H 0 0 -3.0235 -1.6831 -1.3569 H 0 0 -1.6501 -1.0606 -2.2963 H 0 0 -3.2597 0.4114 1.5404 H 0 0 -2.8151 5.2692 0.9606 H 0 0 0.0951 4.4788 3.0457 H 0 0 0.5193 1.4622 3.3203 H 0 0 1.0493 -2.5603 2.4990 H 0 0 -0.9540 -4.5540 0.0966 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 112 > 4.39168 > -10.97142 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9214 1.3332 -5.5684 N 0 0 -1.7852 0.1602 -4.9069 C 0 0 -1.4886 2.4779 -4.9660 C 0 0 -1.2643 -0.0617 -3.6854 N 0 0 -0.9247 2.3539 -3.6866 C 0 0 -0.8509 1.0856 -3.1268 C 0 0 -0.4014 3.2926 -2.8310 N 0 0 -0.0164 2.6119 -1.7735 C 0 0 -0.2704 1.2698 -1.9010 N 0 0 -1.6068 3.7009 -5.5996 N 0 0 -2.0446 -6.3840 -6.1363 P 0 0 -3.2416 -6.4340 -5.0556 O 0 0 -3.2061 -6.6132 -3.4516 P 0 0 -2.6496 -5.1964 -2.9144 O 0 0 -3.2225 -3.6907 -3.0202 P 0 0 -0.6216 -1.9350 -0.6326 C 0 0 3 0 0 0 -1.0997 -0.5815 -0.7107 O 0 0 0.6174 -1.9583 -1.5116 C 0 0 3 0 0 0 0.0444 0.2786 -0.8923 C 0 0 3 0 0 0 1.2506 -0.6246 -1.1677 C 0 0 3 0 0 0 -1.7239 -2.9085 -1.0260 C 0 0 -2.0304 -2.7831 -2.4087 O 0 0 -3.1485 -3.3632 -4.6015 O 0 0 -4.5698 -3.4684 -2.3977 O 0 0 -4.7679 -6.5885 -3.0350 O 0 0 -2.4450 -7.8092 -2.9600 O 0 0 -2.7848 -6.2450 -7.5652 O 0 0 -0.9953 -5.3430 -5.8758 O 0 0 -1.4811 -7.8996 -6.1562 O 0 0 2.0854 -0.1507 -2.2074 O 0 0 1.4798 -3.0301 -1.1799 O 0 0 -2.1443 -0.7172 -5.4333 H 0 0 0.4488 3.0332 -0.8925 H 0 0 -1.2882 4.5485 -5.1497 H 0 0 -2.0204 3.7486 -6.5208 H 0 0 -0.3559 -2.1298 0.4152 H 0 0 0.3926 -2.0116 -2.5819 H 0 0 0.1916 0.8135 0.0536 H 0 0 1.8654 -0.7112 -0.2632 H 0 0 -1.4072 -3.9377 -0.8300 H 0 0 -2.6328 -2.6995 -0.4524 H 0 0 -3.8412 -3.7266 -5.1930 H 0 0 -5.3036 -7.4010 -3.1563 H 0 0 -3.1067 -5.3628 -7.8484 H 0 0 -2.1057 -8.6352 -6.3321 H 0 0 2.7645 -0.8280 -2.3678 H 0 0 1.0010 -3.8570 -1.3595 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 113 > 4.42441 > -10.93869 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0603 4.4926 -2.3376 N 0 0 0.7253 3.2223 -2.0120 C 0 0 1.9115 5.1748 -1.5188 C 0 0 1.1220 2.4925 -0.9524 N 0 0 2.3850 4.5000 -0.3826 C 0 0 1.9567 3.1961 -0.1726 C 0 0 3.2367 4.8974 0.6191 N 0 0 3.3261 3.8594 1.4216 C 0 0 2.5682 2.8015 0.9868 N 0 0 2.2830 6.4746 -1.8083 N 0 0 -3.8463 -5.4482 1.7717 P 0 0 -4.3560 -4.3470 0.7063 O 0 0 -4.4436 -2.7385 0.8112 P 0 0 -2.9044 -2.2605 0.7224 O 0 0 -1.7865 -2.4089 -0.4331 P 0 0 1.0232 -0.2510 1.2734 C 0 0 3 0 0 0 1.0972 1.1148 1.7089 O 0 0 2.2212 -0.4514 0.3586 C 0 0 3 0 0 0 2.4784 1.5258 1.6710 C 0 0 3 0 0 0 3.2784 0.3697 1.0668 C 0 0 3 0 0 0 -0.3182 -0.5125 0.6056 C 0 0 -0.4295 -1.8896 0.2792 O 0 0 -1.5500 -4.0053 -0.5334 O 0 0 -2.1139 -1.7410 -1.7364 O 0 0 -5.0577 -2.3024 -0.6192 O 0 0 -5.1922 -2.2164 2.0021 O 0 0 -4.1122 -6.8484 1.0087 O 0 0 -2.4429 -5.2599 2.2664 O 0 0 -4.9885 -5.4266 2.9147 O 0 0 4.3011 0.7712 0.1764 O 0 0 2.5867 -1.8165 0.2775 O 0 0 0.0460 2.7271 -2.6974 H 0 0 3.9208 3.8141 2.3240 H 0 0 1.9186 6.9251 -2.6365 H 0 0 2.9140 6.9789 -1.2003 H 0 0 1.1126 -0.8997 2.1553 H 0 0 2.0393 -0.0807 -0.6560 H 0 0 2.7922 1.6942 2.7081 H 0 0 3.7435 -0.2271 1.8614 H 0 0 -1.1336 -0.2315 1.2813 H 0 0 -0.4288 0.0901 -0.3023 H 0 0 -2.2073 -4.5516 -1.0144 H 0 0 -6.0218 -2.4005 -0.7703 H 0 0 -3.8013 -7.6806 1.4244 H 0 0 -4.9872 -4.6971 3.5705 H 0 0 4.9303 1.3153 0.6802 H 0 0 3.4180 -1.8653 -0.2248 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 114 > 4.47083 > -10.89227 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9210 -3.5916 4.5721 N 0 0 0.7646 -2.9797 4.2230 C 0 0 3.0618 -3.2718 3.8949 C 0 0 0.5553 -2.0587 3.2625 N 0 0 2.9513 -2.3189 2.8704 C 0 0 1.6996 -1.7757 2.6211 C 0 0 3.8865 -1.7845 2.0175 N 0 0 3.2191 -0.9348 1.2658 C 0 0 1.8892 -0.8959 1.5881 N 0 0 4.2670 -3.8680 4.2147 N 0 0 2.9750 2.5431 -6.7911 P 0 0 4.4173 2.6435 -6.0750 O 0 0 4.9255 3.5579 -4.8460 P 0 0 4.2908 2.8790 -3.5281 O 0 0 4.4903 1.4275 -2.8503 P 0 0 1.1061 1.4050 -0.8098 C 0 0 3 0 0 0 1.1047 0.0142 -0.4401 O 0 0 1.5438 2.1372 0.4482 C 0 0 3 0 0 0 0.8582 -0.0728 0.9800 C 0 0 3 0 0 0 0.8156 1.3550 1.5250 C 0 0 3 0 0 0 1.9897 1.6199 -2.0310 C 0 0 3.3434 1.3200 -1.7166 O 0 0 4.0287 0.3880 -3.9997 O 0 0 5.8791 1.1789 -2.3352 O 0 0 6.5002 3.2075 -4.7405 O 0 0 4.6273 5.0215 -4.9968 O 0 0 3.1190 1.2554 -7.7576 O 0 0 2.5317 3.7921 -7.4957 O 0 0 1.9641 2.0325 -5.6396 O 0 0 -0.5443 1.7805 1.5986 O 0 0 1.1974 3.5050 0.4125 O 0 0 -0.1097 -3.2717 4.7944 H 0 0 3.6498 -0.3286 0.4818 H 0 0 4.3050 -4.5504 4.9593 H 0 0 5.1107 -3.6290 3.7116 H 0 0 0.0784 1.6788 -1.0821 H 0 0 2.6255 2.0501 0.6006 H 0 0 -0.0972 -0.5946 1.1063 H 0 0 1.2577 1.4838 2.5177 H 0 0 1.9243 2.6593 -2.3670 H 0 0 1.6654 0.9585 -2.8397 H 0 0 3.1545 0.5008 -4.4292 H 0 0 6.7723 2.2701 -4.6440 H 0 0 3.3950 0.3986 -7.3679 H 0 0 1.6164 2.6828 -4.9930 H 0 0 -0.9858 1.2260 2.2643 H 0 0 1.3878 3.8769 1.2904 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 115 > 4.47374 > -10.88936 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5159 2.2585 3.1271 N 0 0 0.3732 1.8678 1.8398 C 0 0 1.0317 1.3719 4.0260 C 0 0 0.6778 0.6809 1.2834 N 0 0 1.3814 0.1006 3.5438 C 0 0 1.1809 -0.1630 2.1957 C 0 0 1.9107 -0.9964 4.1782 N 0 0 2.0271 -1.9097 3.2390 C 0 0 1.5997 -1.4544 2.0172 N 0 0 1.1961 1.7236 5.3526 N 0 0 -3.3537 0.5587 -0.5156 P 0 0 -2.1077 1.0167 -1.4319 O 0 0 -2.0606 1.7014 -2.8921 P 0 0 -0.5031 1.6846 -3.3141 O 0 0 0.8195 2.1214 -2.4977 P 0 0 1.4094 -1.5957 -1.4248 C 0 0 3 0 0 0 2.2311 -1.4868 -0.2498 O 0 0 -0.0027 -1.7803 -0.8976 C 0 0 3 0 0 0 1.6016 -2.2478 0.8034 C 0 0 3 0 0 0 0.2367 -2.7045 0.2792 C 0 0 3 0 0 0 1.6050 -0.3895 -2.3321 C 0 0 1.2483 0.8096 -1.6555 O 0 0 1.9493 2.2593 -3.6472 O 0 0 0.6428 3.3597 -1.6667 O 0 0 -2.7200 0.5881 -3.8609 O 0 0 -2.7094 3.0529 -2.9650 O 0 0 -3.8920 -0.7827 -1.2402 O 0 0 -4.4051 1.6090 -0.3054 O 0 0 -2.6886 0.0010 0.8464 O 0 0 -0.7950 -2.6241 1.2428 O 0 0 -0.8664 -2.3500 -1.8627 O 0 0 -0.0447 2.6101 1.1687 H 0 0 2.4096 -2.9110 3.3835 H 0 0 0.9318 2.6494 5.6607 H 0 0 1.5775 1.0646 6.0176 H 0 0 1.7338 -2.4890 -1.9749 H 0 0 -0.4499 -0.8429 -0.5617 H 0 0 2.2375 -3.1218 0.9886 H 0 0 0.2963 -3.7473 -0.0562 H 0 0 1.0032 -0.4995 -3.2399 H 0 0 2.6591 -0.3027 -2.6143 H 0 0 2.0976 1.5142 -4.2673 H 0 0 -2.3444 -0.3180 -3.8652 H 0 0 -3.2630 -1.5185 -1.3990 H 0 0 -2.3960 0.6416 1.5289 H 0 0 -1.6331 -2.8223 0.7912 H 0 0 -0.4758 -3.1875 -2.1648 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 116 > 4.47881 > -10.88429 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.3627 -1.2512 -1.4100 N 0 0 5.7718 -0.0728 -1.1012 C 0 0 5.5966 -2.3802 -1.4417 C 0 0 4.4801 0.1690 -0.8052 N 0 0 4.2320 -2.2359 -1.1477 C 0 0 3.7638 -0.9651 -0.8493 C 0 0 3.2100 -3.1526 -1.0903 N 0 0 2.1440 -2.4553 -0.7589 C 0 0 2.4254 -1.1246 -0.6038 N 0 0 6.1550 -3.6064 -1.7484 N 0 0 -2.2414 3.9413 1.1168 P 0 0 -3.7648 3.4229 1.2435 O 0 0 -4.5890 2.2956 0.4360 P 0 0 -3.7944 0.9257 0.7523 O 0 0 -4.2261 -0.6146 0.5283 P 0 0 -0.7758 -0.3852 0.1636 C 0 0 3 0 0 0 0.2309 -0.3299 -0.8588 O 0 0 -0.0426 -0.6912 1.4600 C 0 0 3 0 0 0 1.5034 -0.0668 -0.2341 C 0 0 3 0 0 0 1.2408 0.0859 1.2635 C 0 0 3 0 0 0 -1.8367 -1.4096 -0.2069 C 0 0 -2.8611 -1.4478 0.7764 O 0 0 -5.0946 -0.9457 1.8516 O 0 0 -4.9265 -0.9039 -0.7670 O 0 0 -5.9523 2.1439 1.2912 O 0 0 -4.7916 2.5723 -1.0241 O 0 0 -2.2564 5.3340 1.9361 O 0 0 -1.2042 2.9548 1.5628 O 0 0 -2.1304 4.4126 -0.4247 O 0 0 2.2782 -0.4024 2.0909 O 0 0 -0.7695 -0.2312 2.5841 O 0 0 6.4287 0.7906 -1.0900 H 0 0 1.1527 -2.8634 -0.6200 H 0 0 5.5864 -4.4421 -1.7678 H 0 0 7.1429 -3.6685 -1.9533 H 0 0 -1.2430 0.6036 0.2228 H 0 0 0.1529 -1.7617 1.5863 H 0 0 1.8903 0.8661 -0.6572 H 0 0 1.0791 1.1403 1.5185 H 0 0 -2.2586 -1.1849 -1.1934 H 0 0 -1.3979 -2.4105 -0.2834 H 0 0 -6.0179 -0.6198 1.9048 H 0 0 -6.6674 2.8024 1.1613 H 0 0 -1.4083 5.8038 2.0847 H 0 0 -1.2555 4.6828 -0.7762 H 0 0 3.0801 0.1074 1.8846 H 0 0 -0.1978 -0.3339 3.3642 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 117 > 4.48712 > -10.87598 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1057 -1.5176 -2.6247 N 0 0 -4.8878 -0.2624 -2.1655 C 0 0 -4.2449 -2.5093 -2.2539 C 0 0 -3.9036 0.1808 -1.3596 N 0 0 -3.1811 -2.1512 -1.4117 C 0 0 -3.0808 -0.8240 -1.0214 C 0 0 -2.1621 -2.8930 -0.8648 N 0 0 -1.4562 -2.0363 -0.1576 C 0 0 -1.9684 -0.7684 -0.2237 N 0 0 -4.4253 -3.8064 -2.6962 N 0 0 3.0642 0.4555 -2.3569 P 0 0 3.0433 1.7640 -1.4158 O 0 0 4.2031 2.5706 -0.6371 P 0 0 4.6799 1.5812 0.5485 O 0 0 3.8711 1.0646 1.8494 P 0 0 0.4126 0.4945 1.8360 C 0 0 3 0 0 0 -0.0124 0.3421 0.4686 O 0 0 -0.7797 0.0612 2.6694 C 0 0 3 0 0 0 -1.4514 0.4251 0.4233 C 0 0 3 0 0 0 -1.9406 0.6041 1.8591 C 0 0 3 0 0 0 1.6584 -0.3440 2.0778 C 0 0 2.6966 0.1427 1.2383 O 0 0 4.8842 -0.0013 2.5211 O 0 0 3.4180 2.1606 2.7700 O 0 0 5.4488 2.5573 -1.6671 O 0 0 3.8002 3.9399 -0.1718 O 0 0 3.7364 -0.6910 -1.4371 O 0 0 3.7367 0.6435 -3.6857 O 0 0 1.5188 -0.0060 -2.4529 O 0 0 -2.1040 1.9973 2.1197 O 0 0 -0.7222 0.5716 3.9841 O 0 0 -5.6028 0.4852 -2.4917 H 0 0 -0.5727 -2.2822 0.4150 H 0 0 -5.2053 -4.0246 -3.3012 H 0 0 -3.7873 -4.5397 -2.4183 H 0 0 0.6494 1.5549 1.9899 H 0 0 -0.8378 -1.0330 2.7164 H 0 0 -1.7034 1.2799 -0.2145 H 0 0 -2.8891 0.1093 2.0892 H 0 0 1.4876 -1.3886 1.7994 H 0 0 1.9698 -0.3099 3.1269 H 0 0 5.2343 -0.7332 1.9699 H 0 0 5.7755 1.6970 -2.0065 H 0 0 3.3374 -0.8917 -0.5639 H 0 0 0.9225 0.4592 -3.0774 H 0 0 -2.8272 2.3156 1.5526 H 0 0 -1.5680 0.3621 4.4154 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 118 > 4.54662 > -10.81648 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2962 5.7772 0.8456 N 0 0 -0.1035 5.0132 1.9462 C 0 0 -0.1249 5.2098 -0.3836 C 0 0 0.2460 3.7148 2.0191 N 0 0 0.2473 3.8569 -0.4180 C 0 0 0.4052 3.1968 0.7914 C 0 0 0.4983 3.0061 -1.4672 N 0 0 0.7967 1.8522 -0.9093 C 0 0 0.7496 1.9136 0.4578 N 0 0 -0.3178 5.9484 -1.5359 N 0 0 -3.3376 -1.2580 0.9560 P 0 0 -3.3476 -1.6647 -0.6045 O 0 0 -3.6948 -3.0379 -1.3774 P 0 0 -2.5193 -4.0521 -0.9247 O 0 0 -0.9282 -3.9861 -1.2004 P 0 0 1.2379 -1.4146 0.7832 C 0 0 3 0 0 0 0.2945 -0.3359 0.8991 O 0 0 2.6041 -0.7605 0.6832 C 0 0 3 0 0 0 0.9827 0.8288 1.3916 C 0 0 3 0 0 0 2.4396 0.4229 1.6120 C 0 0 3 0 0 0 0.8958 -2.2688 -0.4264 C 0 0 -0.4134 -2.7901 -0.2475 O 0 0 -0.3653 -5.3173 -0.4757 O 0 0 -0.5558 -3.8604 -2.6495 O 0 0 -4.9925 -3.6062 -0.5995 O 0 0 -3.8602 -2.9055 -2.8627 O 0 0 -2.8305 0.2767 0.9429 O 0 0 -2.5432 -2.1730 1.8413 O 0 0 -4.8981 -1.1312 1.3550 O 0 0 3.3751 1.4443 1.3296 O 0 0 3.6225 -1.6406 1.1189 O 0 0 -0.2513 5.5160 2.8955 H 0 0 1.0474 0.9482 -1.4464 H 0 0 -0.5980 6.9171 -1.4664 H 0 0 -0.1970 5.5250 -2.4461 H 0 0 1.1472 -2.0213 1.6933 H 0 0 2.8378 -0.4358 -0.3366 H 0 0 0.5160 1.1060 2.3430 H 0 0 2.5932 0.1022 2.6502 H 0 0 0.8916 -1.6714 -1.3434 H 0 0 1.6079 -3.0929 -0.5348 H 0 0 -0.5822 -5.4693 0.4684 H 0 0 -5.8711 -3.2185 -0.7992 H 0 0 -3.3098 0.9302 0.3904 H 0 0 -5.1357 -0.9842 2.2951 H 0 0 3.1854 2.1884 1.9264 H 0 0 4.4535 -1.1361 1.1395 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 119 > 4.55434 > -10.80876 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3086 -1.9761 3.9620 N 0 0 -2.1768 -1.7059 2.6425 C 0 0 -1.1979 -1.9329 4.7523 C 0 0 -1.0640 -1.3836 1.9570 N 0 0 0.0187 -1.6101 4.1308 C 0 0 0.0054 -1.3528 2.7666 C 0 0 1.2913 -1.4913 4.6347 N 0 0 2.0370 -1.1665 3.6011 C 0 0 1.3043 -1.0636 2.4456 N 0 0 -1.2817 -2.1970 6.1063 N 0 0 -1.0208 4.7371 -2.3091 P 0 0 -0.8032 4.0789 -3.7661 O 0 0 -0.4117 2.5792 -4.2148 P 0 0 -1.6319 1.6629 -3.6915 O 0 0 -1.8532 0.0648 -3.7392 P 0 0 0.7771 -0.4316 -0.8883 C 0 0 3 0 0 0 0.9324 0.1142 0.4313 O 0 0 1.0535 -1.9195 -0.7306 C 0 0 3 0 0 0 1.8675 -0.7137 1.1528 C 0 0 3 0 0 0 2.1923 -1.9202 0.2716 C 0 0 3 0 0 0 -0.6089 -0.1069 -1.4237 C 0 0 -0.7202 -0.5551 -2.7661 O 0 0 -3.2405 -0.1494 -2.9356 O 0 0 -1.8562 -0.5117 -5.1259 O 0 0 -0.6151 2.6013 -5.8183 O 0 0 0.9491 2.1299 -3.7680 O 0 0 -2.2551 3.9015 -1.6823 O 0 0 -1.2326 6.2233 -2.3177 O 0 0 0.2440 4.2475 -1.4312 O 0 0 3.4276 -1.6778 -0.4010 O 0 0 1.3791 -2.5587 -1.9469 O 0 0 -3.0911 -1.7557 2.0611 H 0 0 3.1044 -0.9935 3.6271 H 0 0 -2.1768 -2.4248 6.5170 H 0 0 -0.4572 -2.1657 6.6907 H 0 0 1.5272 0.0272 -1.5461 H 0 0 0.1844 -2.4266 -0.2970 H 0 0 2.7538 -0.0975 1.3466 H 0 0 2.2871 -2.8706 0.8056 H 0 0 -0.7798 0.9733 -1.3671 H 0 0 -1.3868 -0.5859 -0.8201 H 0 0 -3.3361 0.2280 -2.0355 H 0 0 -1.4805 2.8861 -6.1815 H 0 0 -2.1906 2.9241 -1.6347 H 0 0 1.1025 4.7097 -1.5379 H 0 0 4.1257 -1.6508 0.2755 H 0 0 2.1795 -2.1354 -2.3015 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 120 > 4.56267 > -10.80043 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5056 -4.2862 0.6946 N 0 0 -2.0472 -3.1702 0.1514 C 0 0 -0.3226 -4.1804 1.3664 C 0 0 -1.5751 -1.9091 0.1721 N 0 0 0.2558 -2.9040 1.4456 C 0 0 -0.4117 -1.8504 0.8389 C 0 0 1.4146 -2.4632 2.0377 N 0 0 1.4508 -1.1691 1.7989 C 0 0 0.3683 -0.7488 1.0739 N 0 0 0.2683 -5.2905 1.9399 N 0 0 -1.7303 4.2474 5.0230 P 0 0 -0.1620 3.8858 4.9190 O 0 0 1.1161 4.3650 5.7785 P 0 0 2.3909 3.7369 5.0140 O 0 0 2.7060 2.2226 4.5519 P 0 0 1.1675 2.6666 0.9304 C 0 0 3 0 0 0 1.3010 1.3183 0.4262 O 0 0 -0.2883 2.8277 1.3576 C 0 0 3 0 0 0 0.0700 0.6054 0.6423 C 0 0 3 0 0 0 -0.7192 1.4076 1.6663 C 0 0 3 0 0 0 2.1881 2.8735 2.0490 C 0 0 1.9135 2.0274 3.1570 O 0 0 4.2687 2.2703 4.1374 O 0 0 2.3849 1.1886 5.5925 O 0 0 1.2308 5.9441 5.4531 O 0 0 1.0458 4.0352 7.2411 O 0 0 -2.0785 4.0447 6.5889 O 0 0 -2.6188 3.4689 4.0969 O 0 0 -1.8083 5.8492 4.8274 O 0 0 -2.1164 1.2351 1.5359 O 0 0 -1.0376 3.3536 0.2606 O 0 0 -2.9873 -3.3137 -0.3701 H 0 0 2.2335 -0.4993 2.1268 H 0 0 -0.1802 -6.1931 1.8601 H 0 0 1.1438 -5.2089 2.4388 H 0 0 1.4159 3.3418 0.1038 H 0 0 -0.4275 3.5166 2.1934 H 0 0 -0.4507 0.5341 -0.3200 H 0 0 -0.4336 1.1420 2.6903 H 0 0 2.1739 3.9175 2.3782 H 0 0 3.1893 2.6299 1.6794 H 0 0 4.5783 2.9550 3.5074 H 0 0 1.2869 6.2321 4.5172 H 0 0 -1.5533 4.5322 7.2587 H 0 0 -1.7699 6.2175 3.9192 H 0 0 -2.3102 0.2927 1.6752 H 0 0 -0.9041 2.7774 -0.5105 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 121 > 4.57173 > -10.79137 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1554 4.4072 -2.5690 N 0 0 0.3311 3.9159 -1.4048 C 0 0 -0.7447 3.5462 -3.4486 C 0 0 0.3225 2.6455 -0.9580 N 0 0 -0.8047 2.1940 -3.0766 C 0 0 -0.2662 1.8338 -1.8504 C 0 0 -1.3173 1.0930 -3.7193 N 0 0 -1.0950 0.0845 -2.9030 C 0 0 -0.4616 0.4802 -1.7557 N 0 0 -1.2556 4.0001 -4.6502 N 0 0 1.1326 1.7995 3.1303 P 0 0 -0.0395 1.0048 3.9065 O 0 0 -1.3824 0.2939 3.3619 P 0 0 -0.8441 -0.9808 2.5366 O 0 0 -0.0466 -2.3180 2.9495 P 0 0 -0.5263 -2.6614 -0.6744 C 0 0 3 0 0 0 -1.0740 -1.3513 -0.4154 O 0 0 0.8231 -2.4342 -1.3500 C 0 0 3 0 0 0 -0.0604 -0.3526 -0.6350 C 0 0 3 0 0 0 1.2601 -1.0953 -0.7985 C 0 0 3 0 0 0 -0.5261 -3.4626 0.6304 C 0 0 0.4372 -2.9605 1.5477 O 0 0 1.3309 -1.7641 3.5896 O 0 0 -0.8068 -3.2546 3.8436 O 0 0 -2.0287 -0.3615 4.6906 O 0 0 -2.3071 1.1879 2.5892 O 0 0 0.3696 3.0834 2.5112 O 0 0 1.9074 0.9903 2.1332 O 0 0 2.0115 2.4345 4.3284 O 0 0 2.1838 -0.4510 -1.6534 O 0 0 1.7577 -3.4591 -1.0753 O 0 0 0.7887 4.6447 -0.7446 H 0 0 -1.3712 -0.9430 -3.0953 H 0 0 -1.6929 3.3594 -5.2987 H 0 0 -1.1938 4.9822 -4.8817 H 0 0 -1.2086 -3.1621 -1.3711 H 0 0 0.7003 -2.3789 -2.4382 H 0 0 -0.0373 0.2946 0.2472 H 0 0 1.7508 -1.2319 0.1717 H 0 0 -0.2756 -4.5094 0.4316 H 0 0 -1.5207 -3.4337 1.0893 H 0 0 1.8895 -1.1585 3.0576 H 0 0 -2.5327 0.2133 5.3050 H 0 0 0.8617 3.6827 1.9107 H 0 0 2.6412 1.8579 4.8112 H 0 0 2.3835 0.4177 -1.2646 H 0 0 2.6098 -3.1867 -1.4563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 122 > 4.59273 > -10.77037 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9428 3.8682 -0.9050 N 0 0 1.8542 3.1184 -0.6146 C 0 0 4.1264 3.2362 -1.1522 C 0 0 1.7557 1.7790 -0.5256 N 0 0 4.1293 1.8338 -1.0895 C 0 0 2.9382 1.1955 -0.7748 C 0 0 5.1315 0.9146 -1.2892 N 0 0 4.5637 -0.2574 -1.1005 C 0 0 3.2371 -0.1412 -0.7781 N 0 0 5.2654 3.9602 -1.4497 N 0 0 -3.6829 1.0340 -1.1368 P 0 0 -4.0075 -0.0371 0.0224 O 0 0 -4.6565 0.1097 1.4927 P 0 0 -4.3021 -1.2811 2.2355 O 0 0 -2.8896 -1.9266 2.6840 P 0 0 0.2604 -1.0605 0.5145 C 0 0 3 0 0 0 1.6739 -1.0037 0.7501 O 0 0 0.0898 -1.9155 -0.7311 C 0 0 3 0 0 0 2.3470 -1.2538 -0.4988 C 0 0 3 0 0 0 1.2756 -1.4718 -1.5623 C 0 0 3 0 0 0 -0.4603 -1.6011 1.7392 C 0 0 -1.8538 -1.4289 1.5518 O 0 0 -2.4917 -1.0743 3.9999 O 0 0 -2.9302 -3.4116 2.9000 O 0 0 -3.7091 1.1989 2.2207 O 0 0 -6.1155 0.4623 1.4900 O 0 0 -4.9880 1.9829 -1.2183 O 0 0 -3.2989 0.4189 -2.4521 O 0 0 -2.5468 2.0003 -0.5154 O 0 0 1.6759 -2.4805 -2.4745 O 0 0 -1.1384 -1.6484 -1.3784 O 0 0 0.9405 3.6723 -0.4284 H 0 0 5.0603 -1.2146 -1.1820 H 0 0 5.2226 4.9697 -1.4809 H 0 0 6.1432 3.4917 -1.6288 H 0 0 -0.1007 -0.0423 0.3194 H 0 0 0.1441 -2.9874 -0.5057 H 0 0 2.9693 -2.1465 -0.3616 H 0 0 1.0483 -0.5670 -2.1377 H 0 0 -0.1433 -1.0549 2.6340 H 0 0 -0.2320 -2.6598 1.9011 H 0 0 -2.4775 -0.0953 3.9527 H 0 0 -2.7379 1.0632 2.2089 H 0 0 -5.2896 2.4457 -0.4077 H 0 0 -2.7306 2.4688 0.3264 H 0 0 0.9236 -2.6564 -3.0649 H 0 0 -1.1456 -2.1495 -2.2116 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 123 > 4.64623 > -10.71687 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1788 -0.4724 -3.4677 N 0 0 -2.3701 0.7012 -2.8206 C 0 0 -1.8839 -1.5839 -2.7340 C 0 0 -2.3059 0.9546 -1.4995 N 0 0 -1.7974 -1.4272 -1.3422 C 0 0 -2.0074 -0.1618 -0.8160 C 0 0 -1.5278 -2.3248 -0.3398 N 0 0 -1.5597 -1.6190 0.7711 C 0 0 -1.8175 -0.2952 0.5378 N 0 0 -1.6775 -2.8044 -3.3489 N 0 0 2.6961 -0.2943 -3.8123 P 0 0 3.0564 -0.0200 -2.2630 O 0 0 2.1831 -0.1996 -0.9175 P 0 0 3.1177 0.3808 0.2632 O 0 0 2.9563 0.3511 1.8703 P 0 0 -0.3824 2.4354 2.2195 C 0 0 3 0 0 0 -1.0283 1.8380 1.0756 O 0 0 -1.0377 1.8161 3.4473 C 0 0 3 0 0 0 -1.9115 0.7829 1.5068 C 0 0 3 0 0 0 -1.5037 0.4658 2.9418 C 0 0 3 0 0 0 1.1245 2.2079 2.0993 C 0 0 1.4404 0.8251 2.1669 O 0 0 2.9156 -1.2304 2.2094 O 0 0 4.0176 1.1073 2.6163 O 0 0 1.0304 0.9206 -1.0720 O 0 0 1.6779 -1.5939 -0.6878 O 0 0 2.1648 -1.8217 -3.8261 O 0 0 3.8169 -0.0285 -4.7748 O 0 0 1.3580 0.5658 -4.0952 O 0 0 -2.5740 -0.0435 3.7140 O 0 0 -2.1650 2.6239 3.7918 O 0 0 -2.6046 1.5507 -3.4528 H 0 0 -1.3970 -2.0263 1.7591 H 0 0 -1.7470 -2.8754 -4.3549 H 0 0 -1.4567 -3.6263 -2.8031 H 0 0 -0.5753 3.5132 2.1675 H 0 0 -0.3859 1.7636 4.3239 H 0 0 -2.9444 1.1505 1.4578 H 0 0 -0.6720 -0.2443 2.9893 H 0 0 1.6477 2.7237 2.9110 H 0 0 1.4866 2.5994 1.1431 H 0 0 2.2522 -1.7939 1.7572 H 0 0 1.2911 1.8512 -1.2390 H 0 0 1.4211 -2.0699 -3.2366 H 0 0 1.4400 1.5281 -4.2657 H 0 0 -2.8922 -0.8533 3.2806 H 0 0 -2.6460 2.1592 4.4979 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 124 > 4.64637 > -10.71673 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0846 0.9152 -3.8929 N 0 0 -1.9134 -0.3260 -3.3816 C 0 0 -1.2820 1.9234 -3.4455 C 0 0 -1.0305 -0.7379 -2.4530 N 0 0 -0.3226 1.5955 -2.4745 C 0 0 -0.2596 0.2789 -2.0387 C 0 0 0.6202 2.3632 -1.8351 N 0 0 1.2454 1.5334 -1.0288 C 0 0 0.7474 0.2575 -1.1113 N 0 0 -1.4184 3.2085 -3.9365 N 0 0 -4.6900 -5.6277 -5.6361 P 0 0 -3.5071 -5.2699 -4.6008 O 0 0 -1.9529 -4.9097 -4.8458 P 0 0 -1.3362 -4.8399 -3.3557 O 0 0 -1.4330 -5.8431 -2.0945 P 0 0 0.4390 -3.0501 -0.2746 C 0 0 3 0 0 0 0.1527 -1.6895 0.0881 O 0 0 1.3612 -2.9529 -1.4810 C 0 0 3 0 0 0 1.2555 -0.8663 -0.3428 C 0 0 3 0 0 0 2.2235 -1.7589 -1.1187 C 0 0 3 0 0 0 -0.8614 -3.7938 -0.5402 C 0 0 -0.5833 -5.1331 -0.9167 O 0 0 -2.9713 -5.7138 -1.6105 O 0 0 -1.0032 -7.2510 -2.3919 O 0 0 -1.3347 -6.2797 -5.4409 O 0 0 -1.7014 -3.6893 -5.6812 O 0 0 -6.0145 -5.7584 -4.7203 O 0 0 -4.4200 -6.8319 -6.4919 O 0 0 -4.9377 -4.2683 -6.4732 O 0 0 3.2737 -2.1669 -0.2424 O 0 0 2.1045 -4.1353 -1.6895 O 0 0 -2.5769 -1.0897 -3.7729 H 0 0 2.0606 1.7959 -0.3680 H 0 0 -2.1218 3.4036 -4.6357 H 0 0 -0.8220 3.9540 -3.6037 H 0 0 0.9609 -3.5352 0.5609 H 0 0 0.7848 -2.7373 -2.3875 H 0 0 1.7160 -0.4531 0.5626 H 0 0 2.6855 -1.2887 -1.9922 H 0 0 -1.4791 -3.8075 0.3643 H 0 0 -1.4489 -3.2815 -1.3094 H 0 0 -3.3376 -4.8264 -1.4106 H 0 0 -1.4915 -6.4999 -6.3838 H 0 0 -6.2660 -5.0086 -4.1403 H 0 0 -5.1366 -3.4406 -5.9861 H 0 0 3.7812 -1.3712 -0.0074 H 0 0 2.7445 -3.9558 -2.3992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 125 > 4.65468 > -10.70842 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0633 0.2715 -6.4563 N 0 0 2.6707 0.9224 -5.3361 C 0 0 2.4241 -0.8834 -6.8008 C 0 0 1.7004 0.5881 -4.4643 N 0 0 1.3929 -1.3200 -5.9546 C 0 0 1.1018 -0.5552 -4.8344 C 0 0 0.5615 -2.4098 -6.0224 N 0 0 -0.2230 -2.3079 -4.9705 C 0 0 0.0805 -1.2172 -4.1986 N 0 0 2.7848 -1.5806 -7.9384 N 0 0 1.1818 0.7391 6.2616 P 0 0 1.1402 0.0906 4.7840 O 0 0 1.8569 0.5249 3.4047 P 0 0 1.2804 -0.5405 2.3371 O 0 0 1.4214 -2.1473 2.2633 P 0 0 0.0302 -0.8630 -0.7237 C 0 0 3 0 0 0 0.3903 -0.3659 -2.0297 O 0 0 -1.4111 -1.3431 -0.8411 C 0 0 3 0 0 0 -0.6034 -0.7759 -2.9935 C 0 0 3 0 0 0 -1.4621 -1.8169 -2.2783 C 0 0 3 0 0 0 1.0272 -1.9562 -0.3466 C 0 0 0.6715 -2.5558 0.8897 O 0 0 2.9888 -2.3870 1.9431 O 0 0 0.9178 -2.8784 3.4739 O 0 0 1.1014 1.8941 2.9962 O 0 0 3.3531 0.6161 3.4589 O 0 0 0.3487 2.1136 6.0980 O 0 0 2.5584 0.8891 6.8379 O 0 0 0.1839 -0.2108 7.1065 O 0 0 -2.7795 -1.8820 -2.7869 O 0 0 -2.2844 -0.2257 -0.6756 O 0 0 3.2123 1.8349 -5.1119 H 0 0 -1.0207 -2.9973 -4.7306 H 0 0 3.5316 -1.2314 -8.5232 H 0 0 2.3074 -2.4340 -8.1947 H 0 0 0.1094 -0.0314 -0.0156 H 0 0 -1.7099 -2.1101 -0.1218 H 0 0 -1.1889 0.1062 -3.2828 H 0 0 -1.0172 -2.8161 -2.3450 H 0 0 2.0395 -1.5394 -0.3016 H 0 0 1.0600 -2.7418 -1.1089 H 0 0 3.6366 -2.3333 2.6774 H 0 0 1.3425 2.7255 3.4574 H 0 0 0.3051 2.7343 6.8561 H 0 0 0.1224 -0.0901 8.0780 H 0 0 -3.1917 -1.0101 -2.6625 H 0 0 -2.1963 0.0764 0.2447 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 126 > 4.65929 > -10.70381 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2391 1.0898 -3.3251 N 0 0 -2.0756 0.8309 -2.6835 C 0 0 -4.3822 1.1977 -2.5886 C 0 0 -1.8624 0.6555 -1.3660 N 0 0 -4.2660 1.0324 -1.1992 C 0 0 -3.0067 0.7715 -0.6766 C 0 0 -5.2055 1.0793 -0.1984 N 0 0 -4.5344 0.8515 0.9095 C 0 0 -3.1964 0.6601 0.6746 N 0 0 -5.5955 1.4582 -3.1981 N 0 0 5.5639 -1.5453 0.6358 P 0 0 4.9677 -1.6021 -0.8627 O 0 0 3.5176 -1.2078 -1.4507 P 0 0 3.3921 0.3822 -1.2070 O 0 0 2.1925 1.4124 -1.5324 P 0 0 0.1093 0.4428 1.6736 C 0 0 3 0 0 0 -1.0734 1.2420 1.5044 O 0 0 -0.2930 -0.9513 1.2266 C 0 0 3 0 0 0 -2.2162 0.3848 1.7060 C 0 0 3 0 0 0 -1.6954 -1.0531 1.7936 C 0 0 3 0 0 0 1.2776 1.0560 0.9147 C 0 0 1.0169 1.0527 -0.4830 O 0 0 2.7700 2.8375 -1.0308 O 0 0 1.7570 1.4070 -2.9697 O 0 0 3.7138 -1.3286 -3.0506 O 0 0 2.3801 -2.0203 -0.9047 O 0 0 5.4533 0.0164 1.0397 O 0 0 6.9434 -2.1182 0.7846 O 0 0 4.4440 -2.2506 1.5624 O 0 0 -2.4904 -1.9837 1.0841 O 0 0 0.5712 -1.9263 1.7803 O 0 0 -1.1992 0.7546 -3.3176 H 0 0 -4.9600 0.8126 1.9030 H 0 0 -5.6362 1.5683 -4.2021 H 0 0 -6.4430 1.5351 -2.6516 H 0 0 0.3609 0.4461 2.7429 H 0 0 -0.2972 -1.0677 0.1380 H 0 0 -2.6637 0.6744 2.6644 H 0 0 -1.6634 -1.3755 2.8418 H 0 0 2.1933 0.4925 1.1163 H 0 0 1.4189 2.0948 1.2287 H 0 0 3.1210 2.9210 -0.1190 H 0 0 4.4341 -0.8193 -3.4793 H 0 0 4.5834 0.4636 0.9687 H 0 0 4.4012 -3.2300 1.5928 H 0 0 -2.0336 -2.8415 1.1119 H 0 0 0.2180 -2.8001 1.5416 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 127 > 4.67472 > -10.68838 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7014 -2.8546 4.7590 N 0 0 -1.3599 -1.5511 4.6347 C 0 0 -1.7330 -3.6317 3.6387 C 0 0 -1.0325 -0.8690 3.5211 N 0 0 -1.4029 -3.0144 2.4217 C 0 0 -1.0717 -1.6659 2.4427 C 0 0 -1.3388 -3.5100 1.1421 N 0 0 -0.9748 -2.4877 0.3995 C 0 0 -0.7959 -1.3465 1.1407 N 0 0 -2.0754 -4.9690 3.7139 N 0 0 -4.6312 4.3242 6.3731 P 0 0 -3.2158 3.5524 6.3494 O 0 0 -2.8599 1.9878 6.1816 P 0 0 -1.2564 1.9098 6.3522 O 0 0 -0.0593 2.5348 5.4667 P 0 0 -0.0454 2.0078 1.5632 C 0 0 3 0 0 0 0.4232 0.6479 1.5255 O 0 0 -1.5371 1.8905 1.2942 C 0 0 3 0 0 0 -0.3949 -0.0695 0.5762 C 0 0 3 0 0 0 -1.5705 0.8371 0.2027 C 0 0 3 0 0 0 0.3340 2.6683 2.8812 C 0 0 -0.4137 2.1060 3.9503 O 0 0 -0.3537 4.1250 5.5076 O 0 0 1.3158 2.1475 5.9290 O 0 0 -3.4136 1.3241 7.5477 O 0 0 -3.3897 1.3589 4.9261 O 0 0 -4.2104 5.8853 6.3887 O 0 0 -5.5528 3.9245 7.4882 O 0 0 -5.2420 4.1202 4.8915 O 0 0 -1.3045 1.4405 -1.0625 O 0 0 -2.1261 3.1164 0.9171 O 0 0 -1.3489 -0.9814 5.5575 H 0 0 -0.8259 -2.5114 -0.6716 H 0 0 -2.3059 -5.3756 4.6101 H 0 0 -2.0985 -5.5437 2.8825 H 0 0 0.4595 2.5537 0.7553 H 0 0 -2.0680 1.5064 2.1719 H 0 0 0.2426 -0.2899 -0.2887 H 0 0 -2.5390 0.3324 0.1316 H 0 0 0.1219 3.7413 2.8387 H 0 0 1.3994 2.5209 3.0856 H 0 0 -1.2389 4.4488 5.2359 H 0 0 -3.1127 1.6889 8.4069 H 0 0 -3.6180 6.2214 5.6829 H 0 0 -5.6744 3.2680 4.6700 H 0 0 -1.2990 0.7299 -1.7265 H 0 0 -1.6827 3.4243 0.1084 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 128 > 4.67509 > -10.68801 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6445 2.6395 -2.3727 N 0 0 4.4163 2.3347 -2.8538 C 0 0 5.9834 2.2111 -1.1224 C 0 0 3.4280 1.6388 -2.2599 N 0 0 5.0202 1.4739 -0.4160 C 0 0 3.8022 1.2357 -1.0356 C 0 0 5.0404 0.9129 0.8379 N 0 0 3.8602 0.3478 0.9800 C 0 0 3.0731 0.5111 -0.1285 N 0 0 7.2245 2.5006 -0.5870 N 0 0 4.7894 -7.1377 2.7572 P 0 0 3.9660 -6.2297 1.7076 O 0 0 2.4954 -6.4084 1.0675 P 0 0 1.4990 -5.9470 2.2532 O 0 0 1.4181 -4.5804 3.1103 P 0 0 0.5454 -1.2369 1.2592 C 0 0 3 0 0 0 1.6065 -1.2766 0.2855 O 0 0 0.3584 0.2299 1.6086 C 0 0 3 0 0 0 1.7190 0.0237 -0.3270 C 0 0 3 0 0 0 0.6095 0.8882 0.2690 C 0 0 3 0 0 0 0.9158 -2.0965 2.4580 C 0 0 0.9771 -3.4549 2.0371 O 0 0 0.0936 -4.7892 4.0149 O 0 0 2.6593 -4.2631 3.8935 O 0 0 2.4019 -5.1940 0.0042 O 0 0 2.2050 -7.7649 0.4964 O 0 0 3.8607 -7.1535 4.0794 O 0 0 5.1639 -8.4958 2.2389 O 0 0 6.0453 -6.2166 3.1859 O 0 0 0.9639 2.2512 0.3899 O 0 0 -0.9531 0.4731 2.0819 O 0 0 4.2012 2.7011 -3.8514 H 0 0 3.5301 -0.1868 1.8596 H 0 0 7.4751 2.1761 0.3372 H 0 0 7.8861 3.0452 -1.1236 H 0 0 -0.3505 -1.6503 0.7780 H 0 0 1.0729 0.5758 2.3644 H 0 0 1.5745 -0.1056 -1.4054 H 0 0 -0.2904 0.8282 -0.3562 H 0 0 0.1681 -2.0063 3.2520 H 0 0 1.8974 -1.8142 2.8511 H 0 0 -0.7510 -5.0163 3.5709 H 0 0 2.8498 -5.2876 -0.8633 H 0 0 3.5813 -6.2988 4.4711 H 0 0 6.7588 -6.6110 3.7310 H 0 0 0.2388 2.7031 0.8535 H 0 0 -1.0496 1.4336 2.1976 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 129 > 4.73499 > -10.62811 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0917 3.8868 -5.0012 N 0 0 1.4324 2.5846 -5.1492 C 0 0 0.5543 4.2932 -3.8149 C 0 0 1.3197 1.5783 -4.2611 N 0 0 0.3936 3.3178 -2.8187 C 0 0 0.7907 2.0209 -3.1095 C 0 0 -0.1080 3.3934 -1.5425 N 0 0 -0.0188 2.1698 -1.0663 C 0 0 0.5179 1.2984 -1.9767 N 0 0 0.1866 5.6113 -3.6186 N 0 0 -2.5829 -0.6801 3.6228 P 0 0 -1.4257 -0.7292 4.7478 O 0 0 0.1183 -0.2579 4.7285 P 0 0 0.7194 -0.9408 3.3968 O 0 0 1.2197 -2.4437 3.0920 P 0 0 0.0278 -1.1385 0.1898 C 0 0 3 0 0 0 1.0900 -0.3728 -0.4238 O 0 0 -1.1307 -1.1314 -0.8039 C 0 0 3 0 0 0 0.7620 -0.1252 -1.8042 C 0 0 3 0 0 0 -0.4145 -1.0370 -2.1320 C 0 0 3 0 0 0 0.5763 -2.5219 0.5370 C 0 0 1.6048 -2.4143 1.5196 O 0 0 2.6665 -2.4986 3.8141 O 0 0 0.2803 -3.5379 3.5068 O 0 0 0.0293 1.3057 4.3258 O 0 0 0.8904 -0.5383 5.9838 O 0 0 -3.9093 -1.1269 4.4311 O 0 0 -2.6982 0.6170 2.8779 O 0 0 -2.2709 -1.9665 2.6963 O 0 0 -1.2590 -0.5510 -3.1549 O 0 0 -1.9468 -2.2826 -0.7193 O 0 0 1.8511 2.3179 -6.1136 H 0 0 -0.3287 1.8664 -0.0757 H 0 0 -0.2163 5.9078 -2.7398 H 0 0 0.3160 6.2833 -4.3628 H 0 0 -0.2613 -0.6139 1.1043 H 0 0 -1.7702 -0.2556 -0.6441 H 0 0 1.6393 -0.3763 -2.4104 H 0 0 -0.0608 -2.0314 -2.4314 H 0 0 -0.2079 -3.1867 0.9109 H 0 0 1.0315 -2.9913 -0.3415 H 0 0 2.7051 -2.6354 4.7847 H 0 0 -0.2196 1.9591 5.0137 H 0 0 -4.3635 -0.4671 4.9972 H 0 0 -2.8014 -2.1074 1.8834 H 0 0 -0.7221 -0.4685 -3.9615 H 0 0 -2.5854 -2.2414 -1.4517 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 130 > 4.7535 > -10.6096 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4431 5.0641 1.3743 N 0 0 1.7289 4.6814 1.1923 C 0 0 -0.5521 4.1851 1.0612 C 0 0 2.2012 3.5088 0.7275 N 0 0 -0.1645 2.9303 0.5662 C 0 0 1.1924 2.6737 0.4327 C 0 0 -0.9024 1.8445 0.1653 N 0 0 -0.0147 0.9457 -0.2025 C 0 0 1.2707 1.3957 -0.0579 N 0 0 -1.8804 4.5287 1.2295 N 0 0 -4.4305 -0.0032 2.0267 P 0 0 -3.5909 -1.1608 1.2791 O 0 0 -2.4205 -2.1390 1.8095 P 0 0 -1.9539 -2.9103 0.4696 O 0 0 -0.5967 -3.7064 0.1013 P 0 0 2.6685 -1.6596 -0.4958 C 0 0 3 0 0 0 2.4859 -0.5526 0.4066 O 0 0 2.2352 -1.1530 -1.8644 C 0 0 3 0 0 0 2.4926 0.6711 -0.3567 C 0 0 3 0 0 0 2.7168 0.2826 -1.8183 C 0 0 3 0 0 0 1.8928 -2.8703 0.0055 C 0 0 0.5164 -2.5377 0.1139 O 0 0 -0.2900 -4.5617 1.4389 O 0 0 -0.6729 -4.5098 -1.1637 O 0 0 -1.2017 -1.1232 2.1178 O 0 0 -2.8095 -3.0241 2.9564 O 0 0 -3.3316 1.1431 2.3262 O 0 0 -5.1939 -0.4723 3.2308 O 0 0 -5.3463 0.6449 0.8645 O 0 0 2.0353 1.1167 -2.7333 O 0 0 2.8394 -1.8846 -2.9159 O 0 0 2.4782 5.4196 1.4571 H 0 0 -0.2537 -0.0386 -0.5768 H 0 0 -2.1184 5.4427 1.5898 H 0 0 -2.6161 3.8760 0.9957 H 0 0 3.7368 -1.9116 -0.4988 H 0 0 1.1521 -1.1964 -2.0136 H 0 0 3.3327 1.2758 0.0018 H 0 0 3.7869 0.3321 -2.0557 H 0 0 2.2408 -3.1557 1.0032 H 0 0 2.0205 -3.7194 -0.6736 H 0 0 0.4508 -5.2045 1.4309 H 0 0 -0.3822 -1.4757 2.5255 H 0 0 -2.7926 1.4876 1.5826 H 0 0 -6.0353 1.2973 1.1127 H 0 0 2.1509 0.7334 -3.6195 H 0 0 3.8039 -1.8476 -2.7992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 131 > 4.79755 > -10.56555 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6550 0.0321 1.6086 N 0 0 2.3462 0.1745 1.2978 C 0 0 4.3340 -1.0376 1.1045 C 0 0 1.5721 -0.6173 0.5324 N 0 0 3.6153 -1.9251 0.2879 C 0 0 2.2734 -1.6557 0.0557 C 0 0 3.9995 -3.0707 -0.3650 N 0 0 2.9170 -3.4886 -0.9838 C 0 0 1.8415 -2.6666 -0.7599 N 0 0 5.6726 -1.2265 1.3926 N 0 0 -2.7192 5.2541 -0.0658 P 0 0 -2.7448 3.9068 0.8236 O 0 0 -1.9741 2.5018 0.6358 P 0 0 -2.5392 1.5685 1.8244 O 0 0 -1.9539 0.2283 2.5084 P 0 0 -1.5598 -2.0473 -0.6797 C 0 0 3 0 0 0 -0.4450 -2.8471 -0.2487 O 0 0 -0.9687 -1.0368 -1.6487 C 0 0 3 0 0 0 0.5213 -2.8778 -1.3184 C 0 0 3 0 0 0 0.0511 -1.8842 -2.3830 C 0 0 3 0 0 0 -2.2722 -1.4540 0.5279 C 0 0 -1.3789 -0.6327 1.2668 O 0 0 -0.6080 0.7485 3.2395 O 0 0 -2.9069 -0.4992 3.4108 O 0 0 -2.6531 1.8752 -0.6904 O 0 0 -0.4789 2.6166 0.5787 O 0 0 -3.7677 6.2174 0.7000 O 0 0 -1.3601 5.8521 -0.2774 O 0 0 -3.5109 4.8416 -1.4127 O 0 0 1.0963 -1.1050 -2.9322 O 0 0 -1.9417 -0.5392 -2.5491 O 0 0 1.8573 1.0441 1.7227 H 0 0 2.8518 -4.3720 -1.6046 H 0 0 6.1540 -0.5668 1.9885 H 0 0 6.1741 -2.0202 1.0180 H 0 0 -2.2647 -2.7089 -1.2001 H 0 0 -0.4879 -0.1870 -1.1537 H 0 0 0.5025 -3.8930 -1.7321 H 0 0 -0.4256 -2.4259 -3.2098 H 0 0 -2.6100 -2.2569 1.1916 H 0 0 -3.1393 -0.8630 0.2171 H 0 0 -0.6867 1.2163 4.0979 H 0 0 -3.6288 1.7775 -0.7203 H 0 0 -3.8555 7.1491 0.4065 H 0 0 -3.0447 4.3088 -2.0915 H 0 0 0.6901 -0.4474 -3.5223 H 0 0 -2.6088 -0.0631 -2.0264 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 132 > 4.7989 > -10.5642 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9595 5.9185 1.3762 N 0 0 2.5007 4.9675 2.1740 C 0 0 1.3199 5.5300 0.2352 C 0 0 2.5052 3.6309 2.0077 N 0 0 1.2695 4.1530 -0.0325 C 0 0 1.8663 3.2923 0.8769 C 0 0 0.7183 3.4466 -1.0739 N 0 0 0.9751 2.1839 -0.8057 C 0 0 1.6644 2.0355 0.3682 N 0 0 0.7518 6.4635 -0.6115 N 0 0 -5.6650 -2.1492 -0.8989 P 0 0 -4.4382 -1.7832 0.0834 O 0 0 -3.5686 -2.6822 1.1025 P 0 0 -2.6249 -3.5905 0.1585 O 0 0 -1.5772 -3.1924 -1.0048 P 0 0 1.6998 -1.3226 0.0649 C 0 0 3 0 0 0 1.0995 -0.2111 0.7574 O 0 0 2.9482 -0.7689 -0.6006 C 0 0 3 0 0 0 2.1096 0.7943 0.9775 C 0 0 3 0 0 0 3.4205 0.2249 0.4386 C 0 0 3 0 0 0 0.7044 -1.9126 -0.9219 C 0 0 -0.3763 -2.4788 -0.1888 O 0 0 -0.9446 -4.6173 -1.4344 O 0 0 -2.1508 -2.3884 -2.1346 O 0 0 -2.5447 -1.6178 1.7612 O 0 0 -4.3781 -3.4566 2.1016 O 0 0 -5.1495 -3.4468 -1.7126 O 0 0 -6.1202 -1.0095 -1.7631 O 0 0 -6.8093 -2.7423 0.0753 O 0 0 4.2816 1.2082 -0.0991 O 0 0 3.8986 -1.7929 -0.8258 O 0 0 2.9969 5.3332 3.0665 H 0 0 0.6851 1.3466 -1.4247 H 0 0 0.2751 6.1715 -1.4539 H 0 0 0.8129 7.4471 -0.3855 H 0 0 1.9520 -2.0767 0.8218 H 0 0 2.7314 -0.2764 -1.5556 H 0 0 2.1745 0.9669 2.0576 H 0 0 3.9612 -0.2946 1.2398 H 0 0 1.1709 -2.6962 -1.5271 H 0 0 0.3004 -1.1375 -1.5808 H 0 0 -1.4679 -5.2130 -2.0118 H 0 0 -1.9804 -1.0745 1.1709 H 0 0 -4.8405 -4.2303 -1.2098 H 0 0 -7.7033 -2.9103 -0.2914 H 0 0 5.0496 0.7498 -0.4800 H 0 0 4.7073 -1.3724 -1.1640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 133 > 4.81238 > -10.55072 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3160 3.2480 -5.0588 N 0 0 1.1290 2.6124 -4.9149 C 0 0 3.3879 2.8052 -4.3397 C 0 0 0.8278 1.5573 -4.1336 N 0 0 3.1786 1.7077 -3.4899 C 0 0 1.9070 1.1556 -3.4443 C 0 0 4.0273 1.0322 -2.6460 N 0 0 3.2890 0.0902 -2.0985 C 0 0 1.9961 0.1239 -2.5481 N 0 0 4.6205 3.4205 -4.4544 N 0 0 0.3513 2.8868 0.4786 P 0 0 0.0491 1.4006 1.0284 O 0 0 0.6609 0.5752 2.2733 P 0 0 -0.1241 -0.8334 2.1955 O 0 0 0.2854 -2.3399 2.6099 P 0 0 0.3038 -2.3329 -0.5703 C 0 0 3 0 0 0 1.0632 -1.1241 -0.7797 O 0 0 -0.0302 -2.9000 -1.9572 C 0 0 3 0 0 0 0.9110 -0.7463 -2.1537 C 0 0 3 0 0 0 0.7966 -2.0606 -2.9150 C 0 0 3 0 0 0 1.1336 -3.2833 0.2884 C 0 0 1.4538 -2.7211 1.5590 O 0 0 1.0860 -2.1333 4.0000 O 0 0 -0.8630 -3.3029 2.6888 O 0 0 2.1569 0.2121 1.7792 O 0 0 0.5851 1.2631 3.6041 O 0 0 -0.3411 2.9247 -0.9803 O 0 0 -0.0824 3.9870 1.4029 O 0 0 1.9325 2.8685 0.1478 O 0 0 2.0657 -2.6767 -3.1040 O 0 0 -1.4094 -2.6690 -2.2365 O 0 0 0.3123 3.0070 -5.5096 H 0 0 3.6374 -0.6357 -1.3766 H 0 0 4.7312 4.2063 -5.0807 H 0 0 5.4130 3.0904 -3.9203 H 0 0 -0.6093 -2.0450 -0.0389 H 0 0 0.1601 -3.9746 -2.0422 H 0 0 -0.0220 -0.1720 -2.2216 H 0 0 0.3349 -1.9223 -3.8973 H 0 0 2.0879 -3.5082 -0.1970 H 0 0 0.6048 -4.2282 0.4486 H 0 0 1.3569 -2.9247 4.5123 H 0 0 2.8483 0.9070 1.8129 H 0 0 -0.3850 3.7776 -1.4627 H 0 0 2.2855 2.1723 -0.4448 H 0 0 2.5120 -2.7339 -2.2430 H 0 0 -1.9260 -3.1857 -1.5946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 134 > 4.83401 > -10.52909 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8840 -2.8569 4.4946 N 0 0 -0.3718 -1.6153 4.3262 C 0 0 -1.3458 -3.5282 3.4005 C 0 0 -0.2409 -0.9063 3.1892 N 0 0 -1.2563 -2.8725 2.1624 C 0 0 -0.7056 -1.5985 2.1385 C 0 0 -1.6275 -3.2635 0.8986 N 0 0 -1.3124 -2.2496 0.1224 C 0 0 -0.7463 -1.2168 0.8247 N 0 0 -1.8767 -4.7990 3.5204 N 0 0 -2.0316 4.6476 6.9579 P 0 0 -2.3230 3.7994 5.6188 O 0 0 -2.1545 2.2369 5.2580 P 0 0 -0.5890 1.9205 5.4761 O 0 0 0.7419 2.3907 4.6956 P 0 0 1.1008 1.8190 0.8029 C 0 0 3 0 0 0 0.9887 0.3767 0.7529 O 0 0 -0.2461 2.3868 0.3523 C 0 0 3 0 0 0 -0.3066 0.0337 0.2359 C 0 0 3 0 0 0 -1.1989 1.2224 0.5473 C 0 0 3 0 0 0 1.5240 2.2287 2.2108 C 0 0 0.4858 1.9858 3.1510 O 0 0 0.6365 4.0046 4.6918 O 0 0 2.0150 1.8571 5.2871 O 0 0 -2.8625 1.4719 6.4939 O 0 0 -2.6887 1.8487 3.9108 O 0 0 -2.3512 6.1706 6.5183 O 0 0 -0.6652 4.4571 7.5492 O 0 0 -3.2481 4.2910 7.9588 O 0 0 -2.3246 1.3010 -0.3025 O 0 0 -0.1612 2.7448 -1.0284 O 0 0 -0.0196 -1.1281 5.2289 H 0 0 -1.4700 -2.2063 -0.9469 H 0 0 -1.9227 -5.2376 4.4302 H 0 0 -2.2177 -5.2947 2.7080 H 0 0 1.9017 2.0953 0.1072 H 0 0 -0.5514 3.2874 0.8927 H 0 0 -0.2101 -0.1322 -0.8443 H 0 0 -1.5444 1.1992 1.5853 H 0 0 1.7698 3.2955 2.2302 H 0 0 2.4044 1.6549 2.5188 H 0 0 -0.1736 4.4256 4.3334 H 0 0 -2.5414 1.6436 7.4043 H 0 0 -3.2290 6.3765 6.1319 H 0 0 -3.2027 3.4686 8.4911 H 0 0 -2.8587 0.5020 -0.1552 H 0 0 0.1133 1.9629 -1.5359 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 135 > 4.84274 > -10.52036 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8300 -3.7124 -1.3707 N 0 0 -1.8722 -3.2443 -0.5369 C 0 0 -3.7193 -2.8282 -1.9070 C 0 0 -1.6512 -1.9785 -0.1352 N 0 0 -3.5738 -1.4780 -1.5503 C 0 0 -2.5435 -1.1395 -0.6830 C 0 0 -4.2912 -0.3629 -1.9091 N 0 0 -3.7125 0.6331 -1.2746 C 0 0 -2.6454 0.2158 -0.5197 N 0 0 -4.7177 -3.2576 -2.7616 N 0 0 2.6113 0.5192 -2.6167 P 0 0 2.8635 1.7041 -1.5532 O 0 0 4.1678 2.1773 -0.7301 P 0 0 4.4290 1.0067 0.3529 O 0 0 3.5284 0.5453 1.6136 P 0 0 0.0210 0.6011 1.6212 C 0 0 3 0 0 0 -0.4591 0.6538 0.2646 O 0 0 -1.2157 0.3157 2.4526 C 0 0 3 0 0 0 -1.8292 1.1018 0.2929 C 0 0 3 0 0 0 -2.2616 1.1670 1.7583 C 0 0 3 0 0 0 1.0997 -0.4635 1.7483 C 0 0 2.2046 -0.0841 0.9385 O 0 0 4.3185 -0.7439 2.1862 O 0 0 3.2834 1.6270 2.6256 O 0 0 5.3810 1.9986 -1.7834 O 0 0 4.0609 3.5525 -0.1372 O 0 0 3.0222 -0.8284 -1.8245 O 0 0 3.3128 0.6906 -3.9327 O 0 0 1.0036 0.4039 -2.7299 O 0 0 -2.1648 2.5180 2.2069 O 0 0 -1.0296 0.6456 3.8121 O 0 0 -1.1926 -3.9905 -0.1398 H 0 0 -4.0189 1.6695 -1.3211 H 0 0 -4.7924 -4.2395 -2.9903 H 0 0 -5.3781 -2.6010 -3.1552 H 0 0 0.4490 1.5836 1.8587 H 0 0 -1.4905 -0.7431 2.3795 H 0 0 -1.8516 2.0877 -0.1870 H 0 0 -3.2830 0.8260 1.9538 H 0 0 0.7463 -1.4286 1.3732 H 0 0 1.4184 -0.5909 2.7880 H 0 0 4.5309 -1.4801 1.5740 H 0 0 5.5168 1.1236 -2.2054 H 0 0 2.5812 -1.0290 -0.9718 H 0 0 0.5198 1.0452 -3.2926 H 0 0 -2.8237 3.0351 1.7126 H 0 0 -1.8868 0.5393 4.2583 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 136 > 4.86173 > -10.50137 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3425 -1.1445 4.0473 N 0 0 -1.3841 -2.2156 3.2205 C 0 0 -0.3870 -0.1937 3.8386 C 0 0 -0.5911 -2.4994 2.1699 N 0 0 0.4947 -0.3972 2.7660 C 0 0 0.3297 -1.5389 1.9958 C 0 0 1.5474 0.3503 2.3004 N 0 0 2.0112 -0.3191 1.2668 C 0 0 1.2904 -1.4581 1.0197 N 0 0 -0.3034 0.9182 4.6555 N 0 0 -2.6304 4.2888 -1.2296 P 0 0 -2.5545 2.6903 -1.0359 O 0 0 -1.6717 1.7549 -0.0631 P 0 0 -0.1430 2.1583 -0.3744 O 0 0 0.8345 1.8839 -1.6276 P 0 0 2.0897 -1.8014 -2.2581 C 0 0 3 0 0 0 2.5675 -1.9622 -0.9086 O 0 0 0.8463 -2.6708 -2.3462 C 0 0 3 0 0 0 1.4920 -2.4174 -0.0617 C 0 0 3 0 0 0 0.2627 -2.5938 -0.9524 C 0 0 3 0 0 0 1.9262 -0.3093 -2.5596 C 0 0 0.9428 0.2745 -1.7164 O 0 0 -0.0601 2.2794 -2.9150 O 0 0 2.1465 2.6097 -1.5397 O 0 0 -1.9251 2.3717 1.4095 O 0 0 -1.9704 0.2887 -0.1728 O 0 0 -3.6811 4.4743 -2.4447 O 0 0 -1.3107 4.9668 -1.4562 O 0 0 -3.4510 4.8329 0.0509 O 0 0 -0.4506 -3.7800 -0.6336 O 0 0 -0.0689 -2.2589 -3.3422 O 0 0 -2.1617 -2.9410 3.4339 H 0 0 2.8545 -0.0131 0.6627 H 0 0 -0.9583 1.0288 5.4175 H 0 0 0.4052 1.6218 4.4979 H 0 0 2.8623 -2.1911 -2.9309 H 0 0 1.1339 -3.7041 -2.5751 H 0 0 1.8105 -3.3517 0.4149 H 0 0 -0.4466 -1.7666 -0.8638 H 0 0 1.6349 -0.1501 -3.6025 H 0 0 2.8800 0.1984 -2.3809 H 0 0 -0.9390 1.8591 -3.0289 H 0 0 -1.7161 3.3158 1.5718 H 0 0 -4.5725 4.0728 -2.3649 H 0 0 -2.9774 4.9708 0.8983 H 0 0 0.1654 -4.5301 -0.6895 H 0 0 -0.4203 -1.3870 -3.0947 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 137 > 4.90972 > -10.45338 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6142 3.2294 -3.6987 N 0 0 1.3226 2.7337 -2.4737 C 0 0 0.8733 2.8138 -4.7657 C 0 0 0.3668 1.8500 -2.1293 N 0 0 -0.1531 1.8905 -4.5118 C 0 0 -0.3408 1.4668 -3.2030 C 0 0 -1.0609 1.2914 -5.3506 N 0 0 -1.7879 0.5215 -4.5707 C 0 0 -1.3904 0.5891 -3.2590 N 0 0 1.1316 3.2914 -6.0370 N 0 0 4.1869 -3.1155 2.1456 P 0 0 3.8169 -2.1022 3.3466 O 0 0 2.7630 -0.8822 3.4181 P 0 0 1.3172 -1.5821 3.2670 O 0 0 -0.1756 -0.9785 3.3838 P 0 0 -1.3027 -0.3782 0.0298 C 0 0 3 0 0 0 -0.9923 -0.7065 -1.3339 O 0 0 -2.1261 0.8987 -0.0331 C 0 0 3 0 0 0 -2.0192 -0.1454 -2.1769 C 0 0 3 0 0 0 -2.9604 0.6535 -1.2731 C 0 0 3 0 0 0 -0.0203 -0.2615 0.8411 C 0 0 -0.3100 0.0952 2.1833 O 0 0 -1.1184 -2.2145 2.9380 O 0 0 -0.5044 -0.4256 4.7412 O 0 0 2.8116 -0.4401 4.9724 O 0 0 3.0290 0.2307 2.4467 O 0 0 4.8908 -2.1579 1.0494 O 0 0 3.0421 -3.9320 1.6235 O 0 0 5.4243 -3.9659 2.7430 O 0 0 -3.4165 1.8562 -1.8605 O 0 0 -2.9347 1.0429 1.1200 O 0 0 1.9432 3.0993 -1.6625 H 0 0 -2.6098 -0.1019 -4.8964 H 0 0 1.8764 3.9601 -6.1788 H 0 0 0.5790 2.9844 -6.8261 H 0 0 -1.9134 -1.1903 0.4453 H 0 0 -1.5048 1.7946 -0.1366 H 0 0 -2.5592 -0.9857 -2.6297 H 0 0 -3.8415 0.0489 -1.0243 H 0 0 0.5439 -1.1992 0.7957 H 0 0 0.6345 0.5073 0.4181 H 0 0 -0.9419 -2.6703 2.0880 H 0 0 2.6542 -1.1191 5.6624 H 0 0 5.1410 -2.5382 0.1806 H 0 0 5.2395 -4.6858 3.3833 H 0 0 -3.9414 2.3290 -1.1928 H 0 0 -3.5065 1.8164 0.9798 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 138 > 4.97225 > -10.39085 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9538 3.8107 -1.6124 N 0 0 0.9946 2.9021 -1.3174 C 0 0 3.2621 3.4539 -1.4625 C 0 0 1.1396 1.6386 -0.8755 N 0 0 3.5223 2.1526 -1.0052 C 0 0 2.4382 1.3283 -0.7383 C 0 0 4.7030 1.4942 -0.7580 N 0 0 4.3462 0.2945 -0.3527 C 0 0 2.9840 0.1447 -0.3197 N 0 0 4.2774 4.3453 -1.7542 N 0 0 -3.0826 2.1402 0.7856 P 0 0 -4.1328 1.0453 0.2371 O 0 0 -4.6879 -0.3393 0.8518 P 0 0 -3.3705 -1.2681 0.9700 O 0 0 -3.1799 -2.7447 1.5984 P 0 0 0.0814 -1.6904 0.4597 C 0 0 3 0 0 0 1.1016 -0.7386 0.8148 O 0 0 0.7770 -2.7809 -0.3527 C 0 0 3 0 0 0 2.3011 -1.0656 0.0836 C 0 0 3 0 0 0 1.8851 -2.0081 -1.0429 C 0 0 3 0 0 0 -0.5949 -2.2064 1.7225 C 0 0 -1.6239 -3.1197 1.3780 O 0 0 -3.3173 -2.5103 3.1930 O 0 0 -4.1334 -3.7692 1.0531 O 0 0 -5.0267 0.0307 2.3886 O 0 0 -5.8213 -0.9616 0.0904 O 0 0 -2.9156 3.1506 -0.4657 O 0 0 -3.4687 2.8054 2.0736 O 0 0 -1.6728 1.3537 0.8140 O 0 0 1.3770 -1.3017 -2.1710 O 0 0 -0.0867 -3.4219 -1.2676 O 0 0 -0.0269 3.2387 -1.4569 H 0 0 5.0239 -0.5004 -0.0721 H 0 0 4.0495 5.2736 -2.0835 H 0 0 5.2466 4.0785 -1.6449 H 0 0 -0.6673 -1.1795 -0.1583 H 0 0 1.2186 -3.5373 0.3081 H 0 0 2.9528 -1.5910 0.7936 H 0 0 2.7020 -2.6445 -1.3943 H 0 0 0.1261 -2.7233 2.3652 H 0 0 -0.9875 -1.3718 2.3126 H 0 0 -2.7530 -1.8400 3.6328 H 0 0 -5.8595 0.5091 2.5876 H 0 0 -2.3983 3.9747 -0.3424 H 0 0 -1.4798 0.7571 1.5674 H 0 0 0.6828 -0.6914 -1.8719 H 0 0 -0.8163 -3.8120 -0.7567 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 139 > 4.98984 > -10.37326 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.4832 -1.2895 0.0166 N 0 0 4.9364 -2.4568 -0.3981 C 0 0 4.6526 -0.2747 0.3947 C 0 0 3.6349 -2.7886 -0.4982 N 0 0 3.2721 -0.5181 0.3246 C 0 0 2.8548 -1.7650 -0.1170 C 0 0 2.1901 0.2763 0.6181 N 0 0 1.1377 -0.4694 0.3568 C 0 0 1.4856 -1.7167 -0.0864 N 0 0 5.1626 0.9366 0.8224 N 0 0 -1.6249 5.3552 0.1343 P 0 0 -2.2992 4.0145 0.7271 O 0 0 -1.7035 2.5301 0.9465 P 0 0 -2.9907 1.6918 1.4389 O 0 0 -3.2119 0.1361 1.8019 P 0 0 -1.7410 -2.7646 -0.3375 C 0 0 3 0 0 0 -0.5298 -2.8006 0.4394 O 0 0 -1.3538 -2.1026 -1.6503 C 0 0 3 0 0 0 0.5913 -2.7933 -0.4693 C 0 0 3 0 0 0 0.0147 -2.7079 -1.8838 C 0 0 3 0 0 0 -2.8463 -2.0749 0.4507 C 0 0 -2.6014 -0.6774 0.5460 O 0 0 -2.1443 -0.1349 2.9865 O 0 0 -4.6293 -0.2114 2.1566 O 0 0 -1.4635 1.9964 -0.5604 O 0 0 -0.5101 2.4459 1.8513 O 0 0 -0.5163 5.7513 1.2413 O 0 0 -1.0959 5.2169 -1.2635 O 0 0 -2.7607 6.4904 0.3109 O 0 0 0.7845 -1.9307 -2.7796 O 0 0 -2.2477 -2.4379 -2.6940 O 0 0 5.6427 -3.2265 -0.6896 H 0 0 0.1102 -0.1566 0.4701 H 0 0 6.1633 1.0745 0.8547 H 0 0 4.5447 1.6868 1.1006 H 0 0 -2.0464 -3.8059 -0.5058 H 0 0 -1.2832 -1.0114 -1.5874 H 0 0 1.1328 -3.7355 -0.3298 H 0 0 -0.0902 -3.7112 -2.3160 H 0 0 -3.8109 -2.2096 -0.0481 H 0 0 -2.9066 -2.4988 1.4590 H 0 0 -1.2005 0.0834 2.8327 H 0 0 -0.6756 2.3088 -1.0541 H 0 0 -0.7959 5.8550 2.1757 H 0 0 -2.6168 7.3730 -0.0922 H 0 0 1.6602 -2.3479 -2.8490 H 0 0 -3.1181 -2.0724 -2.4611 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 140 > 5.00005 > -10.36305 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6269 -0.5537 1.7030 N 0 0 4.1892 -1.8242 1.5374 C 0 0 4.0130 0.4466 1.0074 C 0 0 3.1918 -2.2760 0.7530 N 0 0 2.9572 0.0797 0.1587 C 0 0 2.6154 -1.2622 0.0878 C 0 0 2.1472 0.8246 -0.6589 N 0 0 1.3262 -0.0439 -1.2112 C 0 0 1.5598 -1.3246 -0.7915 N 0 0 4.4217 1.7598 1.1442 N 0 0 -1.1446 3.4692 -1.1630 P 0 0 -1.0144 3.1661 0.4157 O 0 0 -2.1170 2.6997 1.4997 P 0 0 -2.4189 1.1707 1.0862 O 0 0 -3.4033 0.0577 1.7189 P 0 0 -1.2248 -2.6500 -0.0493 C 0 0 3 0 0 0 0.1740 -2.9866 0.0559 O 0 0 -1.4351 -1.9985 -1.4158 C 0 0 3 0 0 0 0.8519 -2.5459 -1.1381 C 0 0 3 0 0 0 -0.2470 -2.5208 -2.1940 C 0 0 3 0 0 0 -1.5876 -1.7386 1.1150 C 0 0 -2.9403 -1.3214 1.0093 O 0 0 -2.8844 -0.0899 3.2438 O 0 0 -4.8635 0.3771 1.5856 O 0 0 -1.2524 2.5619 2.8587 O 0 0 -3.3192 3.5909 1.5997 O 0 0 0.3887 3.6650 -1.6367 O 0 0 -2.0468 4.6164 -1.5137 O 0 0 -1.5650 2.0597 -1.8298 O 0 0 0.0704 -1.7655 -3.3411 O 0 0 -2.6487 -2.4210 -2.0147 O 0 0 4.7132 -2.5775 2.1154 H 0 0 0.5496 0.2213 -1.9126 H 0 0 5.1863 1.9826 1.7667 H 0 0 3.9640 2.4994 0.6288 H 0 0 -1.8042 -3.5780 0.0257 H 0 0 -1.4458 -0.9050 -1.3741 H 0 0 1.6216 -3.2788 -1.4066 H 0 0 -0.4552 -3.5465 -2.5268 H 0 0 -0.9172 -0.8723 1.1431 H 0 0 -1.4538 -2.2698 2.0639 H 0 0 -3.4060 -0.6364 3.8692 H 0 0 -1.7180 2.3630 3.6987 H 0 0 1.0398 2.9585 -1.4393 H 0 0 -2.5014 1.7717 -1.7821 H 0 0 -0.7273 -1.7260 -3.8958 H 0 0 -3.3735 -2.1467 -1.4272 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 141 > 5.00262 > -10.36048 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.5436 -2.4589 -1.3600 N 0 0 -5.7101 -1.1669 -0.9903 C 0 0 -4.2924 -3.0006 -1.3049 C 0 0 -4.7854 -0.2897 -0.5548 N 0 0 -3.2534 -2.1662 -0.8642 C 0 0 -3.5716 -0.8614 -0.5182 C 0 0 -1.9099 -2.3956 -0.6925 N 0 0 -1.4214 -1.2571 -0.2474 C 0 0 -2.3864 -0.2944 -0.1270 N 0 0 -4.0738 -4.3166 -1.6671 N 0 0 3.9630 1.2124 -3.2548 P 0 0 5.0472 1.1410 -2.0629 O 0 0 5.1060 0.2563 -0.7146 P 0 0 3.6691 0.4769 -0.0187 O 0 0 3.0366 -0.0932 1.3505 P 0 0 -0.3195 1.9688 1.3575 C 0 0 3 0 0 0 -0.8711 1.5073 0.1103 O 0 0 -1.0921 1.2115 2.4247 C 0 0 3 0 0 0 -2.2277 1.0704 0.3492 C 0 0 3 0 0 0 -2.4938 1.2188 1.8470 C 0 0 3 0 0 0 1.1880 1.7566 1.3783 C 0 0 1.4886 0.3682 1.3162 O 0 0 2.9491 -1.6872 1.0928 O 0 0 3.7842 0.2910 2.5944 O 0 0 5.0419 -1.2670 -1.2521 O 0 0 6.2816 0.5535 0.1702 O 0 0 2.6530 1.8492 -2.5521 O 0 0 3.7099 -0.0873 -3.9617 O 0 0 4.4837 2.4040 -4.2131 O 0 0 -3.1119 2.4825 2.0830 O 0 0 -1.0000 1.8338 3.6880 O 0 0 -6.7252 -0.7900 -1.0534 H 0 0 -0.3841 -1.0840 0.0011 H 0 0 -4.8504 -4.8867 -1.9736 H 0 0 -3.1454 -4.7149 -1.6260 H 0 0 -0.5116 3.0473 1.4288 H 0 0 -0.7376 0.1779 2.5116 H 0 0 -2.8824 1.7039 -0.2602 H 0 0 -3.1366 0.4481 2.2832 H 0 0 1.6207 2.1725 2.2938 H 0 0 1.6462 2.2441 0.5116 H 0 0 2.4751 -2.0125 0.2981 H 0 0 4.3014 -1.5324 -1.8379 H 0 0 2.7380 2.7051 -2.0804 H 0 0 5.2074 2.2192 -4.8486 H 0 0 -3.9866 2.4609 1.6584 H 0 0 -1.6119 1.3714 4.2857 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 142 > 5.01441 > -10.34869 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8644 1.5564 -2.4158 N 0 0 0.6773 0.9502 -2.1835 C 0 0 3.0007 0.9728 -1.9381 C 0 0 0.4331 -0.1947 -1.5191 N 0 0 2.8537 -0.2295 -1.2286 C 0 0 1.5719 -0.7360 -1.0628 C 0 0 3.7796 -1.0500 -0.6321 N 0 0 3.0778 -2.0324 -0.1106 C 0 0 1.7329 -1.8868 -0.3392 N 0 0 4.2375 1.5520 -2.1510 N 0 0 -0.3549 3.5548 3.9171 P 0 0 -1.3632 2.7940 2.9147 O 0 0 -1.1153 2.0284 1.5162 P 0 0 -2.5891 1.5801 1.0355 O 0 0 -3.1193 0.9939 -0.3723 P 0 0 -1.5911 -2.5625 0.3137 C 0 0 3 0 0 0 -0.3293 -2.0497 0.7725 O 0 0 -1.3159 -3.0844 -1.0865 C 0 0 3 0 0 0 0.7189 -2.8071 0.1349 C 0 0 3 0 0 0 0.0543 -3.7079 -0.9101 C 0 0 3 0 0 0 -2.6635 -1.4851 0.4156 C 0 0 -2.4233 -0.4550 -0.5337 O 0 0 -4.6791 0.6737 -0.0866 O 0 0 -2.8946 1.9151 -1.5371 O 0 0 -0.7281 3.2194 0.4939 O 0 0 -0.1094 0.9174 1.5850 O 0 0 0.4176 4.6381 3.0008 O 0 0 -1.0238 4.1471 5.1245 O 0 0 0.7872 2.4680 4.2704 O 0 0 0.7476 -3.7821 -2.1406 O 0 0 -2.2860 -4.0410 -1.4709 O 0 0 -0.1925 1.4560 -2.5877 H 0 0 3.4851 -2.8692 0.4406 H 0 0 4.3014 2.4187 -2.6673 H 0 0 5.0787 1.1174 -1.7966 H 0 0 -1.8729 -3.3850 0.9845 H 0 0 -1.2924 -2.2942 -1.8436 H 0 0 1.1818 -3.4262 0.9128 H 0 0 -0.0464 -4.7297 -0.5231 H 0 0 -3.6490 -1.9143 0.2101 H 0 0 -2.6646 -1.0522 1.4212 H 0 0 -4.9212 0.1166 0.6833 H 0 0 -1.3398 3.9803 0.4000 H 0 0 0.8937 4.3299 2.2006 H 0 0 1.2809 2.0426 3.5373 H 0 0 1.6266 -4.1558 -1.9582 H 0 0 -1.9962 -4.4248 -2.3161 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 143 > 5.01503 > -10.34807 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 -3.0285 -2.2345 N 0 0 -0.4650 -2.1426 -1.7117 C 0 0 -2.6629 -2.9125 -1.9063 C 0 0 -0.7030 -1.1156 -0.8748 N 0 0 -3.0178 -1.8660 -1.0399 C 0 0 -2.0093 -1.0306 -0.5773 C 0 0 -4.2358 -1.4843 -0.5328 N 0 0 -3.9776 -0.4367 0.2186 C 0 0 -2.6414 -0.1210 0.2278 N 0 0 -3.5997 -3.7924 -2.4158 N 0 0 2.0080 1.7205 -2.3541 P 0 0 2.4089 0.2282 -1.8961 O 0 0 3.8251 -0.4607 -1.5468 P 0 0 4.2801 0.1918 -0.1455 O 0 0 3.5980 0.3244 1.3091 P 0 0 0.0158 1.6688 1.7677 C 0 0 3 0 0 0 -0.7090 1.2111 0.6050 O 0 0 -1.0070 1.8109 2.8940 C 0 0 3 0 0 0 -2.0837 0.9986 0.9618 C 0 0 3 0 0 0 -2.1178 0.8672 2.4812 C 0 0 3 0 0 0 1.1085 0.6489 2.0772 C 0 0 2.0462 0.6535 1.0072 O 0 0 3.5837 -1.1883 1.8789 O 0 0 4.2804 1.3106 2.2130 O 0 0 3.4101 -1.9769 -1.1725 O 0 0 4.8463 -0.3584 -2.6425 O 0 0 2.7427 2.6784 -1.2786 O 0 0 0.5317 1.9609 -2.4788 O 0 0 2.8414 1.9778 -3.7137 O 0 0 -1.7897 -0.4570 2.8841 O 0 0 -1.4981 3.1492 2.8883 O 0 0 0.5687 -2.2793 -2.0097 H 0 0 -4.7097 0.1292 0.7788 H 0 0 -3.3030 -4.5315 -3.0379 H 0 0 -4.5773 -3.7027 -2.1745 H 0 0 0.4699 2.6301 1.5003 H 0 0 -0.5802 1.6055 3.8804 H 0 0 -2.6315 1.8921 0.6367 H 0 0 -3.1014 1.1236 2.8869 H 0 0 0.7115 -0.3671 2.1498 H 0 0 1.6156 0.9041 3.0137 H 0 0 3.1443 -1.8969 1.3652 H 0 0 2.6677 -2.1245 -0.5503 H 0 0 3.7095 2.5848 -1.1422 H 0 0 2.5074 1.5931 -4.5519 H 0 0 -1.7632 -0.4654 3.8562 H 0 0 -2.1825 3.2089 3.5764 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 144 > 5.02085 > -10.34225 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.7386 -1.3945 -4.3197 N 0 0 5.7273 -0.5431 -4.6133 C 0 0 6.6679 -2.1233 -3.1683 C 0 0 4.6072 -0.2908 -3.9091 N 0 0 5.5365 -1.9339 -2.3599 C 0 0 4.5793 -1.0251 -2.7861 C 0 0 5.1641 -2.5021 -1.1655 N 0 0 4.0039 -1.9540 -0.8724 C 0 0 3.6093 -1.0474 -1.8194 N 0 0 7.6739 -3.0071 -2.8261 N 0 0 -7.1116 -1.5730 0.7316 P 0 0 -5.6500 -1.5902 1.4135 O 0 0 -4.2479 -0.9173 0.9788 P 0 0 -3.2144 -1.4695 2.0897 O 0 0 -1.6274 -1.2411 2.2819 P 0 0 0.5948 -0.1600 -0.3136 C 0 0 3 0 0 0 2.0135 0.0557 -0.4776 O 0 0 0.0321 -0.3723 -1.7166 C 0 0 3 0 0 0 2.3831 -0.2705 -1.8308 C 0 0 3 0 0 0 1.2018 -1.0164 -2.4322 C 0 0 3 0 0 0 0.3957 -1.3554 0.6138 C 0 0 -0.9901 -1.5691 0.8338 O 0 0 -1.4945 0.3653 2.4172 O 0 0 -1.0316 -2.0102 3.4256 O 0 0 -3.8389 -1.7341 -0.3550 O 0 0 -4.2848 0.5741 0.8220 O 0 0 -6.8555 -2.1342 -0.7630 O 0 0 -8.1675 -2.3217 1.4918 O 0 0 -7.4460 -0.0109 0.4915 O 0 0 1.1429 -0.8656 -3.8363 O 0 0 -0.2414 0.9011 -2.3013 O 0 0 5.8358 0.0091 -5.5406 H 0 0 3.4134 -2.1784 0.0051 H 0 0 7.6194 -3.5455 -1.9722 H 0 0 8.4732 -3.1151 -3.4354 H 0 0 0.1708 0.7390 0.1472 H 0 0 -0.8839 -0.9666 -1.7659 H 0 0 2.5920 0.6692 -2.3561 H 0 0 1.2486 -2.0868 -2.1980 H 0 0 0.8194 -2.2696 0.1860 H 0 0 0.9184 -1.1897 1.5631 H 0 0 -1.8790 0.9330 1.7159 H 0 0 -3.0438 -1.4541 -0.8561 H 0 0 -6.1856 -1.6919 -1.3267 H 0 0 -7.7755 0.5245 1.2443 H 0 0 0.3058 -1.2587 -4.1366 H 0 0 -0.9672 1.3033 -1.7941 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 145 > 5.02996 > -10.33314 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7401 -4.2133 2.4635 N 0 0 -2.3401 -3.3876 1.5735 C 0 0 -0.6233 -3.7760 3.1139 C 0 0 -1.9868 -2.1390 1.2123 N 0 0 -0.1706 -2.4834 2.8082 C 0 0 -0.8848 -1.7499 1.8724 C 0 0 0.8967 -1.7571 3.2775 N 0 0 0.8329 -0.6057 2.6431 C 0 0 -0.2253 -0.5527 1.7761 N 0 0 0.0236 -4.5818 4.0321 N 0 0 5.1407 4.1684 6.5910 P 0 0 3.6442 3.8715 6.0680 O 0 0 2.6543 4.7423 5.1370 P 0 0 3.3825 4.7860 3.6989 O 0 0 2.9400 5.3865 2.2681 P 0 0 0.4050 2.6633 0.9945 C 0 0 3 0 0 0 0.5655 1.3045 0.5530 O 0 0 -0.6360 2.6070 2.1036 C 0 0 3 0 0 0 -0.6137 0.5566 0.9198 C 0 0 3 0 0 0 -1.5753 1.5316 1.5948 C 0 0 3 0 0 0 1.7524 3.2198 1.4297 C 0 0 1.6108 4.5688 1.8456 O 0 0 2.3712 6.8563 2.6317 O 0 0 4.0310 5.3938 1.2360 O 0 0 1.3980 3.7516 4.9108 O 0 0 2.2919 6.0849 5.7022 O 0 0 4.9567 5.4240 7.5929 O 0 0 6.1583 4.3887 5.5098 O 0 0 5.4791 2.9439 7.5889 O 0 0 -2.4481 2.0774 0.6069 O 0 0 -1.2755 3.8445 2.3327 O 0 0 -3.2235 -3.7874 1.0872 H 0 0 1.5234 0.2154 2.7773 H 0 0 -0.3328 -5.5084 4.2231 H 0 0 0.8505 -4.2538 4.5127 H 0 0 0.0304 3.2605 0.1529 H 0 0 -0.1787 2.2750 3.0421 H 0 0 -1.0243 0.1292 -0.0020 H 0 0 -2.1959 1.0987 2.3853 H 0 0 2.4610 3.1676 0.5954 H 0 0 2.1770 2.6264 2.2465 H 0 0 1.6583 6.9372 3.3003 H 0 0 1.5662 2.8433 4.5818 H 0 0 4.3151 5.3509 8.3311 H 0 0 5.7497 2.0821 7.2066 H 0 0 -3.0009 1.3495 0.2746 H 0 0 -1.7228 4.1067 1.5101 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 146 > 5.06139 > -10.30171 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6761 3.0266 2.7600 N 0 0 1.6593 2.8069 1.8557 C 0 0 -0.1269 1.9842 3.1195 C 0 0 1.9806 1.6625 1.2227 N 0 0 0.1261 0.7436 2.5142 C 0 0 1.1623 0.6663 1.5964 C 0 0 -0.4758 -0.4801 2.6632 N 0 0 0.1814 -1.2858 1.8563 C 0 0 1.1655 -0.6361 1.1609 N 0 0 -1.1421 2.1568 4.0413 N 0 0 -3.6583 -0.1443 0.3296 P 0 0 -3.6147 1.1508 -0.6304 O 0 0 -2.3987 2.1343 -1.0266 P 0 0 -1.3885 1.2087 -1.8775 O 0 0 -0.0097 1.5567 -2.6394 P 0 0 1.9939 -1.1782 -2.1465 C 0 0 3 0 0 0 2.1216 -0.3631 -0.9641 O 0 0 2.3826 -2.5766 -1.6861 C 0 0 3 0 0 0 2.1056 -1.2041 0.2095 C 0 0 3 0 0 0 1.8203 -2.6213 -0.2819 C 0 0 3 0 0 0 0.5673 -1.0312 -2.6794 C 0 0 0.4288 0.1966 -3.3919 O 0 0 -0.4916 2.5010 -3.8624 O 0 0 1.0460 2.1844 -1.7776 O 0 0 -3.0544 3.1069 -2.1390 O 0 0 -1.7697 2.8514 0.1317 O 0 0 -3.4259 0.4642 1.8089 O 0 0 -2.7054 -1.2418 -0.0445 O 0 0 -5.2116 -0.5875 0.3514 O 0 0 2.4983 -3.5923 0.4960 O 0 0 1.8959 -3.6166 -2.5093 O 0 0 2.2686 3.6695 1.6085 H 0 0 -0.0235 -2.3415 1.7471 H 0 0 -1.2932 3.0671 4.4539 H 0 0 -1.7373 1.3829 4.3040 H 0 0 2.7018 -0.8030 -2.8937 H 0 0 3.4752 -2.6705 -1.6521 H 0 0 3.0927 -1.1400 0.6847 H 0 0 0.7557 -2.8779 -0.3050 H 0 0 -0.1758 -1.0715 -1.8769 H 0 0 0.3358 -1.8186 -3.4015 H 0 0 -1.1832 2.1673 -4.4724 H 0 0 -3.4861 2.7058 -2.9230 H 0 0 -4.0166 1.1804 2.1252 H 0 0 -5.5684 -1.1016 -0.4038 H 0 0 2.1729 -3.5161 1.4089 H 0 0 0.9372 -3.6985 -2.3729 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 147 > 5.06209 > -10.30101 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.8119 -3.9684 -2.9087 N 0 0 4.6749 -4.0374 -2.1779 C 0 0 5.9530 -2.9486 -3.8034 C 0 0 3.6097 -3.2142 -2.1988 N 0 0 4.8936 -2.0331 -3.9035 C 0 0 3.7852 -2.2267 -3.0900 C 0 0 4.7271 -0.9211 -4.6927 N 0 0 3.5431 -0.4486 -4.3700 C 0 0 2.9322 -1.2020 -3.3999 N 0 0 7.0958 -2.8347 -4.5727 N 0 0 -1.9348 3.0600 3.6995 P 0 0 -1.1550 1.9305 2.8515 O 0 0 -1.2552 1.5139 1.2959 P 0 0 -0.2957 0.2263 1.1484 O 0 0 -0.2005 -1.1512 1.9846 P 0 0 0.4652 -1.9456 -1.1116 C 0 0 3 0 0 0 1.6225 -1.1547 -1.4360 O 0 0 0.2067 -2.7732 -2.3596 C 0 0 3 0 0 0 1.6149 -0.9187 -2.8582 C 0 0 3 0 0 0 0.4980 -1.7716 -3.4615 C 0 0 3 0 0 0 0.7404 -2.7806 0.1310 C 0 0 1.0035 -1.9544 1.2616 O 0 0 0.4710 -0.6846 3.3803 O 0 0 -1.4873 -1.9088 2.1330 O 0 0 -2.7439 0.8976 1.1612 O 0 0 -0.9560 2.6238 0.3307 O 0 0 -1.2283 2.9927 5.1521 O 0 0 -3.4297 2.9392 3.7240 O 0 0 -1.3776 4.4492 3.0886 O 0 0 -0.6431 -0.9427 -3.6802 O 0 0 -1.1083 -3.2832 -2.4239 O 0 0 4.6157 -4.8678 -1.4827 H 0 0 3.0785 0.4277 -4.8016 H 0 0 7.8367 -3.5146 -4.4703 H 0 0 7.1985 -2.0784 -5.2357 H 0 0 -0.3691 -1.2606 -0.9225 H 0 0 0.9131 -3.6082 -2.4291 H 0 0 1.4324 0.1532 -3.0011 H 0 0 0.7463 -2.2500 -4.4140 H 0 0 1.6319 -3.3992 -0.0137 H 0 0 -0.0977 -3.4458 0.3606 H 0 0 -0.0894 -0.2339 4.0472 H 0 0 -3.0091 0.1646 1.7565 H 0 0 -1.4869 2.2781 5.7721 H 0 0 -1.7285 4.7619 2.2277 H 0 0 -0.4052 -0.2979 -4.3683 H 0 0 -1.2348 -3.8711 -1.6602 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 148 > 5.08962 > -10.27348 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 0.5442 4.7532 N 0 0 -0.3330 1.1690 4.1051 C 0 0 -1.6326 -0.7484 4.4250 C 0 0 0.4698 0.6885 3.1365 N 0 0 -0.8507 -1.3439 3.4232 C 0 0 0.1490 -0.5809 2.8404 C 0 0 -0.8756 -2.6015 2.8740 N 0 0 0.0864 -2.6033 1.9747 C 0 0 0.7253 -1.3963 1.8971 N 0 0 -2.6544 -1.4292 5.0597 N 0 0 -1.1764 3.0459 0.4998 P 0 0 -1.1023 3.5068 -1.0439 O 0 0 -2.1778 3.4413 -2.2450 P 0 0 -2.5714 1.8800 -2.3577 O 0 0 -1.7063 0.6070 -2.8466 P 0 0 1.7565 -0.0822 -1.1444 C 0 0 3 0 0 0 1.3657 0.1077 0.2339 O 0 0 2.8116 -1.1788 -1.1204 C 0 0 3 0 0 0 1.8194 -1.0083 1.0265 C 0 0 3 0 0 0 2.3416 -2.0439 0.0337 C 0 0 3 0 0 0 0.5112 -0.4625 -1.9410 C 0 0 -0.3841 0.6432 -1.9196 O 0 0 -2.5538 -0.6485 -2.2799 O 0 0 -1.4424 0.5671 -4.3238 O 0 0 -3.5054 4.1185 -1.6191 O 0 0 -1.7145 4.0593 -3.5319 O 0 0 0.3359 3.2592 1.0304 O 0 0 -1.7175 1.6646 0.7284 O 0 0 -1.9975 4.2173 1.2498 O 0 0 3.3852 -2.8323 0.5690 O 0 0 4.0863 -0.6015 -0.8407 O 0 0 -0.1472 2.1943 4.4059 H 0 0 0.3481 -3.4549 1.3629 H 0 0 -3.1972 -0.9633 5.7739 H 0 0 -2.8682 -2.3859 4.8124 H 0 0 2.1550 0.8754 -1.4976 H 0 0 2.9044 -1.7285 -2.0612 H 0 0 2.6231 -0.6582 1.6867 H 0 0 1.5511 -2.7093 -0.3289 H 0 0 -0.0059 -1.3194 -1.4988 H 0 0 0.7717 -0.6921 -2.9790 H 0 0 -2.7748 -0.6764 -1.3246 H 0 0 -3.8862 3.7449 -0.7964 H 0 0 0.7532 4.1410 0.9291 H 0 0 -2.9768 4.2210 1.1988 H 0 0 3.0344 -3.2900 1.3518 H 0 0 4.0068 -0.0399 -0.0515 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 149 > 5.12553 > -10.23757 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1736 -3.7942 1.3649 N 0 0 1.1341 -3.3611 0.6132 C 0 0 2.9418 -2.8717 2.0133 C 0 0 0.7208 -2.0978 0.3949 N 0 0 2.5937 -1.5219 1.8509 C 0 0 1.5026 -1.2235 1.0477 C 0 0 3.1467 -0.3727 2.3591 N 0 0 2.4076 0.6037 1.8785 C 0 0 1.4018 0.1433 1.0718 N 0 0 4.0130 -3.2639 2.7940 N 0 0 5.6543 1.6975 4.5283 P 0 0 5.7908 3.2765 4.2272 O 0 0 4.9104 4.2759 3.3157 P 0 0 4.8303 3.5548 1.8761 O 0 0 4.0212 3.9082 0.5264 P 0 0 0.4555 3.2529 0.0823 C 0 0 3 0 0 0 1.0706 2.0120 -0.3080 O 0 0 -0.1681 2.9864 1.4435 C 0 0 3 0 0 0 0.4012 0.9351 0.3802 C 0 0 3 0 0 0 -0.6763 1.5714 1.2590 C 0 0 3 0 0 0 1.4803 4.3793 0.0510 C 0 0 2.4986 4.1404 1.0136 O 0 0 4.5361 5.3945 0.1508 O 0 0 4.1940 2.8964 -0.5699 O 0 0 3.4162 4.1163 3.9127 O 0 0 5.4147 5.6892 3.2808 O 0 0 6.0267 0.9990 3.1186 O 0 0 4.3320 1.2712 5.0965 O 0 0 6.9254 1.3462 5.4613 O 0 0 -0.8692 0.8974 2.4866 O 0 0 -1.2195 3.8975 1.7035 O 0 0 0.5576 -4.1372 0.1214 H 0 0 2.5567 1.6523 2.0865 H 0 0 4.2310 -4.2466 2.8866 H 0 0 4.5800 -2.5778 3.2736 H 0 0 -0.3233 3.4806 -0.6576 H 0 0 0.5521 3.0443 2.2665 H 0 0 -0.0582 0.2961 -0.3820 H 0 0 -1.6362 1.5801 0.7273 H 0 0 1.0078 5.3359 0.2939 H 0 0 1.9261 4.4598 -0.9463 H 0 0 4.4713 6.1029 0.8262 H 0 0 3.0232 3.2198 3.9745 H 0 0 6.8824 1.2186 2.6926 H 0 0 6.8845 1.5588 6.4179 H 0 0 -1.5097 1.4117 3.0067 H 0 0 -1.6484 3.6210 2.5311 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 150 > 5.12936 > -10.23374 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5966 -2.9827 -0.9967 N 0 0 -1.0080 -2.4031 0.0749 C 0 0 -2.3935 -2.2186 -1.7971 C 0 0 -1.0857 -1.1246 0.4893 N 0 0 -2.5495 -0.8689 -1.4443 C 0 0 -1.8801 -0.4076 -0.3191 C 0 0 -3.2754 0.1422 -2.0245 N 0 0 -3.0544 1.1963 -1.2697 C 0 0 -2.2122 0.9172 -0.2236 N 0 0 -3.0171 -2.7643 -2.9034 N 0 0 3.4844 0.2012 -3.9178 P 0 0 3.6339 -0.0027 -2.3247 O 0 0 2.6243 -0.6370 -1.2372 P 0 0 3.3654 -0.4131 0.1785 O 0 0 2.9350 -0.7645 1.6943 P 0 0 0.1173 1.9468 2.1138 C 0 0 3 0 0 0 -0.3322 1.9179 0.7502 O 0 0 -0.9521 1.2057 2.8974 C 0 0 3 0 0 0 -1.7727 1.8893 0.7560 C 0 0 3 0 0 0 -2.2167 1.6799 2.2068 C 0 0 3 0 0 0 1.5225 1.3694 2.2125 C 0 0 1.5162 -0.0227 1.9192 O 0 0 2.5350 -2.3294 1.6172 O 0 0 3.9846 -0.4542 2.7226 O 0 0 1.3988 0.4144 -1.2043 O 0 0 2.2203 -2.0551 -1.5177 O 0 0 2.3322 1.3268 -4.0589 O 0 0 3.2158 -1.0547 -4.6944 O 0 0 4.8253 0.9865 -4.3591 O 0 0 -3.2788 0.7555 2.3420 O 0 0 -0.9248 1.5787 4.2629 O 0 0 -0.3930 -3.0591 0.6807 H 0 0 -3.4719 2.1808 -1.4323 H 0 0 -2.8795 -3.7412 -3.1236 H 0 0 -3.6079 -2.1961 -3.4952 H 0 0 0.1614 2.9998 2.4225 H 0 0 -0.8528 0.1177 2.8369 H 0 0 -2.1107 2.8741 0.4115 H 0 0 -2.5519 2.6330 2.6345 H 0 0 1.9184 1.5048 3.2240 H 0 0 2.1852 1.8717 1.4996 H 0 0 1.8825 -2.6190 0.9454 H 0 0 1.5882 1.3609 -1.0309 H 0 0 2.4443 2.1805 -3.5892 H 0 0 5.6563 0.4779 -4.4711 H 0 0 -3.4306 0.6196 3.2925 H 0 0 -1.6856 1.1559 4.6961 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 151 > 5.14091 > -10.22219 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7832 -4.7436 1.4974 N 0 0 -2.1747 -3.7287 0.6915 C 0 0 -1.1613 -4.4426 2.6738 C 0 0 -2.0356 -2.4029 0.8803 N 0 0 -0.9692 -3.0834 2.9671 C 0 0 -1.4157 -2.1498 2.0441 C 0 0 -0.4013 -2.4564 4.0479 N 0 0 -0.5033 -1.1692 3.7908 C 0 0 -1.0849 -0.9269 2.5752 N 0 0 -0.7452 -5.4444 3.5303 N 0 0 0.6076 -1.4590 -3.9223 P 0 0 1.2299 -0.2181 -4.7470 O 0 0 1.0702 1.3724 -4.5171 P 0 0 1.7345 1.6322 -3.0715 O 0 0 1.7508 2.9282 -2.1123 P 0 0 -0.1947 1.4432 0.2696 C 0 0 3 0 0 0 -1.0075 0.3034 0.5837 O 0 0 -0.5038 2.4701 1.3438 C 0 0 3 0 0 0 -1.3828 0.3631 1.9753 C 0 0 3 0 0 0 -0.6650 1.5807 2.5597 C 0 0 3 0 0 0 -0.5063 1.9048 -1.1448 C 0 0 0.2461 3.0451 -1.5277 O 0 0 2.6325 2.4450 -0.8463 O 0 0 2.2552 4.1860 -2.7587 O 0 0 2.1368 2.0156 -5.5468 O 0 0 -0.3316 1.8867 -4.6693 O 0 0 -0.9823 -1.3451 -4.1929 O 0 0 0.9807 -1.5045 -2.4689 O 0 0 1.0354 -2.7704 -4.7623 O 0 0 -1.4504 2.2280 3.5456 O 0 0 0.5370 3.4145 1.5064 O 0 0 -2.6656 -4.0248 -0.2292 H 0 0 -0.1704 -0.3832 4.4540 H 0 0 -0.9027 -6.4116 3.2819 H 0 0 -0.2877 -5.2208 4.4037 H 0 0 0.8532 1.1291 0.3306 H 0 0 -1.4319 3.0162 1.1374 H 0 0 -2.4727 0.4772 2.0293 H 0 0 0.3140 1.3468 2.9932 H 0 0 -1.5676 2.1667 -1.2264 H 0 0 -0.3555 1.0844 -1.8531 H 0 0 3.6106 2.4656 -0.9163 H 0 0 3.0722 1.7237 -5.5039 H 0 0 -1.3048 -1.3211 -5.1189 H 0 0 1.9417 -3.1290 -4.6516 H 0 0 -1.6256 1.5838 4.2522 H 0 0 1.3637 2.9321 1.6768 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 152 > 5.1423 > -10.2208 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7321 -0.8289 -3.0721 N 0 0 -2.5605 -0.4788 -2.4912 C 0 0 -4.8841 -0.6985 -2.3530 C 0 0 -2.3459 0.0032 -1.2525 N 0 0 -4.7681 -0.2052 -1.0439 C 0 0 -3.5001 0.1162 -0.5779 C 0 0 -5.7151 0.0363 -0.0784 N 0 0 -5.0398 0.4944 0.9532 C 0 0 -3.6935 0.5676 0.6994 N 0 0 -6.1058 -1.0406 -2.9026 N 0 0 6.1137 -1.1304 -1.5365 P 0 0 4.7239 -1.4022 -0.7648 O 0 0 3.1934 -1.0442 -1.1306 P 0 0 3.1498 0.5657 -1.2269 O 0 0 3.1931 1.7109 -0.0897 P 0 0 -0.4259 1.4208 1.4144 C 0 0 3 0 0 0 -1.7253 1.8450 0.9750 O 0 0 -0.5919 -0.0579 1.7278 C 0 0 3 0 0 0 -2.7072 1.0368 1.6566 C 0 0 3 0 0 0 -1.9609 -0.0845 2.3821 C 0 0 3 0 0 0 0.6152 1.7199 0.3464 C 0 0 1.9094 1.4255 0.8504 O 0 0 4.4374 1.2757 0.8481 O 0 0 3.2891 3.1117 -0.6219 O 0 0 3.0452 -1.5178 -2.6694 O 0 0 2.1763 -1.6419 -0.2024 O 0 0 6.2394 0.4806 -1.5748 O 0 0 6.2287 -1.7852 -2.8823 O 0 0 7.2598 -1.5659 -0.4846 O 0 0 -1.8459 0.2580 3.7627 O 0 0 0.4363 -0.5536 2.5580 O 0 0 -1.6769 -0.6038 -3.1076 H 0 0 -5.4676 0.7872 1.9026 H 0 0 -6.1472 -1.3920 -3.8496 H 0 0 -6.9587 -0.9397 -2.3689 H 0 0 -0.1661 1.9746 2.3264 H 0 0 -0.6118 -0.6434 0.8015 H 0 0 -3.2307 1.6976 2.3581 H 0 0 -2.4382 -1.0677 2.3247 H 0 0 0.5692 2.7776 0.0643 H 0 0 0.4301 1.1340 -0.5608 H 0 0 4.4401 0.3775 1.2423 H 0 0 3.6756 -1.1697 -3.3355 H 0 0 6.1991 0.9788 -0.7310 H 0 0 7.4808 -2.5169 -0.3908 H 0 0 -2.7437 0.2625 4.1364 H 0 0 0.2014 -1.4655 2.8004 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 153 > 5.18158 > -10.18152 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4999 1.2056 4.0473 N 0 0 -0.3953 1.1992 2.6978 C 0 0 0.1911 0.2713 4.7610 C 0 0 0.3183 0.3712 1.9109 N 0 0 0.9722 -0.6403 4.0332 C 0 0 0.9851 -0.5296 2.6488 C 0 0 1.7725 -1.6780 4.4447 N 0 0 2.2650 -2.1873 3.3370 C 0 0 1.8205 -1.5257 2.2199 N 0 0 0.1184 0.2372 6.1413 N 0 0 -3.1838 1.8217 -0.4086 P 0 0 -3.4896 1.6979 -1.9880 O 0 0 -2.6068 1.1060 -3.2034 P 0 0 -1.2378 1.9575 -3.1234 O 0 0 0.2262 1.7236 -3.7592 P 0 0 1.7214 -0.8073 -1.1522 C 0 0 3 0 0 0 2.3957 -0.6576 0.1060 O 0 0 0.5724 -1.7641 -0.8749 C 0 0 3 0 0 0 2.2043 -1.8696 0.8643 C 0 0 3 0 0 0 1.2207 -2.7437 0.0824 C 0 0 3 0 0 0 1.2816 0.5498 -1.6791 C 0 0 0.8069 0.4128 -3.0110 O 0 0 -0.0866 1.1922 -5.2545 O 0 0 1.1227 2.9274 -3.7113 O 0 0 -2.1761 -0.3600 -2.6780 O 0 0 -3.2772 1.1214 -4.5456 O 0 0 -1.9776 2.8954 -0.3287 O 0 0 -2.8987 0.5216 0.2851 O 0 0 -4.4435 2.6355 0.1918 O 0 0 0.2677 -3.3948 0.9005 O 0 0 0.1056 -2.4043 -2.0476 O 0 0 -0.9631 1.9664 2.1835 H 0 0 2.9418 -3.0291 3.2804 H 0 0 -0.4549 0.9128 6.6280 H 0 0 0.6337 -0.4545 6.6689 H 0 0 2.4243 -1.2556 -1.8671 H 0 0 -0.2782 -1.2638 -0.3987 H 0 0 3.1806 -2.3657 0.9241 H 0 0 1.7686 -3.5180 -0.4687 H 0 0 2.1272 1.2464 -1.6708 H 0 0 0.4973 0.9835 -1.0488 H 0 0 -0.6639 0.4072 -5.3665 H 0 0 -2.8289 -1.0907 -2.7204 H 0 0 -2.0966 3.7733 -0.7494 H 0 0 -5.2795 2.1533 0.3666 H 0 0 -0.3641 -3.8429 0.3126 H 0 0 0.8605 -2.8382 -2.4799 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 154 > 5.18869 > -10.17441 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2539 -3.4255 -0.3151 N 0 0 1.2604 -2.1406 -0.7411 C 0 0 1.1850 -3.6697 1.0249 C 0 0 1.2058 -1.0111 -0.0102 N 0 0 1.1283 -2.5553 1.8766 C 0 0 1.1415 -1.2925 1.3000 C 0 0 1.0580 -2.4628 3.2454 N 0 0 1.0303 -1.1723 3.4979 C 0 0 1.0761 -0.4190 2.3521 N 0 0 1.1718 -4.9640 1.5094 N 0 0 0.6874 6.7491 1.3734 P 0 0 0.1978 5.9713 0.0493 O 0 0 -0.9169 6.3358 -1.0577 P 0 0 -0.9806 5.0403 -2.0192 O 0 0 0.1903 4.2728 -2.8249 P 0 0 0.8326 2.4617 0.5023 C 0 0 3 0 0 0 0.1582 1.4707 1.2926 O 0 0 2.3138 2.1444 0.6253 C 0 0 3 0 0 0 1.0618 1.0312 2.3268 C 0 0 3 0 0 0 2.4053 1.7197 2.0766 C 0 0 3 0 0 0 0.2986 2.4474 -0.9218 C 0 0 0.9818 3.4120 -1.7086 O 0 0 -0.6046 3.1707 -3.7022 O 0 0 1.0678 5.1813 -3.6379 O 0 0 -2.3095 6.2630 -0.2403 O 0 0 -0.6821 7.6331 -1.7751 O 0 0 -0.5555 6.5910 2.3953 O 0 0 1.1262 8.1670 1.1508 O 0 0 1.8191 5.7936 2.0179 O 0 0 3.5198 0.8846 2.3219 O 0 0 3.1081 3.2865 0.3635 O 0 0 1.3173 -2.0043 -1.8155 H 0 0 0.9788 -0.7278 4.4826 H 0 0 1.2088 -5.7404 0.8631 H 0 0 1.1201 -5.1427 2.5031 H 0 0 0.6251 3.4442 0.9435 H 0 0 2.6268 1.3400 -0.0490 H 0 0 0.6424 1.3658 3.2832 H 0 0 2.4998 2.5999 2.7251 H 0 0 -0.7794 2.6446 -0.9109 H 0 0 0.4346 1.4629 -1.3815 H 0 0 -1.2276 2.5586 -3.2562 H 0 0 -2.5261 5.4430 0.2523 H 0 0 -0.8880 5.6912 2.5997 H 0 0 2.7193 5.7961 1.6283 H 0 0 4.3178 1.3763 2.0637 H 0 0 4.0327 3.0482 0.5467 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 155 > 5.19304 > -10.17006 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6097 -3.6451 1.2711 N 0 0 3.4342 -3.0831 1.6379 C 0 0 5.1295 -3.3346 0.0490 C 0 0 2.6607 -2.2227 0.9487 N 0 0 4.3968 -2.4427 -0.7504 C 0 0 3.2038 -1.9425 -0.2456 C 0 0 4.6420 -1.9382 -2.0042 N 0 0 3.6228 -1.1470 -2.2580 C 0 0 2.7213 -1.1151 -1.2239 N 0 0 6.3276 -3.8818 -0.3711 N 0 0 -4.1384 4.2036 -1.2770 P 0 0 -3.5889 2.9400 -0.4376 O 0 0 -4.3287 1.9459 0.5966 P 0 0 -3.1199 1.0289 1.1459 O 0 0 -3.0789 -0.1425 2.2544 P 0 0 -0.2636 -0.3375 0.2888 C 0 0 3 0 0 0 0.4245 -1.1154 -0.7036 O 0 0 0.7726 0.6302 0.8377 C 0 0 3 0 0 0 1.5080 -0.3198 -1.2254 C 0 0 3 0 0 0 1.5467 0.9783 -0.4165 C 0 0 3 0 0 0 -0.8804 -1.2571 1.3332 C 0 0 -1.5086 -0.5161 2.3685 O 0 0 -3.3588 0.6468 3.6383 O 0 0 -3.9975 -1.3017 2.0009 O 0 0 -4.6777 2.8995 1.8543 O 0 0 -5.4923 1.1840 0.0347 O 0 0 -5.1898 3.5494 -2.3152 O 0 0 -4.6948 5.3137 -0.4339 O 0 0 -2.8957 4.6338 -2.2152 O 0 0 2.8569 1.4269 -0.1294 O 0 0 0.1796 1.7867 1.3987 O 0 0 3.0675 -3.3648 2.6191 H 0 0 3.4851 -0.5738 -3.1649 H 0 0 6.8253 -4.5202 0.2343 H 0 0 6.7108 -3.6501 -1.2776 H 0 0 -1.0630 0.2201 -0.2147 H 0 0 1.4262 0.1735 1.5889 H 0 0 1.2691 -0.1005 -2.2730 H 0 0 1.0364 1.7764 -0.9703 H 0 0 -0.1106 -1.8882 1.7899 H 0 0 -1.5955 -1.9431 0.8653 H 0 0 -4.2794 0.9049 3.8572 H 0 0 -5.4434 3.5091 1.7881 H 0 0 -4.8900 2.8177 -2.8956 H 0 0 -2.9604 5.4613 -2.7378 H 0 0 2.7791 2.1953 0.4615 H 0 0 -0.3806 1.4974 2.1389 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 156 > 5.1936 > -10.1695 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3590 -3.3876 4.8079 N 0 0 1.1620 -2.7588 4.7344 C 0 0 3.2527 -3.2146 3.7916 C 0 0 0.6935 -1.9493 3.7650 N 0 0 2.8603 -2.3864 2.7284 C 0 0 1.6010 -1.8083 2.7861 C 0 0 3.5111 -2.0102 1.5787 N 0 0 2.6681 -1.2173 0.9515 C 0 0 1.4941 -1.0645 1.6395 N 0 0 4.4886 -3.8329 3.8212 N 0 0 0.4777 5.1600 -3.9749 P 0 0 -0.5765 4.4315 -4.9577 O 0 0 -1.1211 2.9119 -4.9958 P 0 0 0.2106 2.0032 -4.9624 O 0 0 0.4721 0.4585 -4.5783 P 0 0 0.2367 0.9978 -0.7134 C 0 0 3 0 0 0 0.1854 -0.3368 -0.1741 O 0 0 0.9602 1.8353 0.3271 C 0 0 3 0 0 0 0.3464 -0.2595 1.2576 C 0 0 3 0 0 0 0.4379 1.2246 1.6093 C 0 0 3 0 0 0 0.9364 0.9856 -2.0632 C 0 0 0.0885 0.3429 -3.0112 O 0 0 -0.7302 -0.3297 -5.3186 O 0 0 1.8437 -0.0438 -4.9268 O 0 0 -1.7754 2.7081 -3.5315 O 0 0 -2.0534 2.6147 -6.1340 O 0 0 0.4075 6.7101 -4.4264 O 0 0 1.8553 4.5640 -3.9914 O 0 0 -0.2354 5.1544 -2.5254 O 0 0 1.2724 1.4899 2.7186 O 0 0 0.6104 3.2014 0.2081 O 0 0 0.4915 -2.9312 5.5693 H 0 0 2.8599 -0.7319 0.0049 H 0 0 4.7352 -4.4212 4.6054 H 0 0 5.1479 -3.7019 3.0659 H 0 0 -0.8002 1.3347 -0.8423 H 0 0 2.0501 1.7452 0.2548 H 0 0 -0.5381 -0.7159 1.7156 H 0 0 -0.5605 1.6188 1.8367 H 0 0 1.8765 0.4269 -2.0185 H 0 0 1.1386 2.0068 -2.4015 H 0 0 -1.6558 -0.0593 -5.1391 H 0 0 -1.2339 2.9057 -2.7382 H 0 0 -0.4637 7.1604 -4.4400 H 0 0 0.2787 5.4473 -1.7430 H 0 0 1.3304 2.4552 2.8188 H 0 0 1.0222 3.6745 0.9510 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 157 > 5.2161 > -10.147 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.0804 -1.7052 -1.5059 N 0 0 -5.9735 -1.4515 -0.1802 C 0 0 -5.0481 -1.3547 -2.3264 C 0 0 -4.9544 -0.8771 0.4874 N 0 0 -3.9334 -0.7479 -1.7275 C 0 0 -3.9632 -0.5471 -0.3554 C 0 0 -2.7515 -0.2881 -2.2563 N 0 0 -2.0758 0.1811 -1.2288 C 0 0 -2.7690 0.0535 -0.0550 N 0 0 -5.1125 -1.5932 -3.6863 N 0 0 4.8369 -1.0994 -3.0850 P 0 0 4.5005 0.1287 -2.0954 O 0 0 4.2171 0.1918 -0.5082 P 0 0 3.8573 1.7388 -0.2265 O 0 0 3.4564 2.5351 1.1187 P 0 0 -0.2199 1.3086 1.7767 C 0 0 3 0 0 0 -1.4839 1.6114 1.1638 O 0 0 -0.1083 -0.2079 1.7355 C 0 0 3 0 0 0 -2.3370 0.4522 1.2744 C 0 0 3 0 0 0 -1.5402 -0.6293 2.0007 C 0 0 3 0 0 0 0.8942 2.0375 1.0407 C 0 0 2.1350 1.7965 1.6849 O 0 0 4.6036 2.0984 2.1721 O 0 0 3.3260 4.0210 0.9432 O 0 0 2.8022 -0.5715 -0.3463 O 0 0 5.3229 -0.3608 0.3435 O 0 0 6.1111 -1.8189 -2.3972 O 0 0 5.0570 -0.7086 -4.5176 O 0 0 3.6420 -2.1634 -2.8619 O 0 0 -1.8199 -0.5489 3.3973 O 0 0 0.8076 -0.7088 2.6853 O 0 0 -6.8233 -1.7517 0.4233 H 0 0 -1.0885 0.6188 -1.2821 H 0 0 -5.9355 -2.0295 -4.0793 H 0 0 -4.3455 -1.3335 -4.2919 H 0 0 -0.2443 1.6574 2.8176 H 0 0 0.1964 -0.5427 0.7374 H 0 0 -3.2297 0.7613 1.8297 H 0 0 -1.7493 -1.6539 1.6780 H 0 0 0.6907 3.1141 1.0341 H 0 0 0.9521 1.7160 -0.0048 H 0 0 4.7561 1.1440 2.3392 H 0 0 2.0427 -0.2808 -0.8946 H 0 0 6.0415 -2.1153 -1.4647 H 0 0 2.7845 -2.0149 -3.3142 H 0 0 -2.7555 -0.7842 3.5192 H 0 0 0.7338 -1.6783 2.6788 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 158 > 5.24408 > -10.11902 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2781 -3.6736 4.6762 N 0 0 0.9963 -2.9937 3.7515 C 0 0 -1.0820 -3.6918 4.5663 C 0 0 0.5539 -2.2969 2.6876 N 0 0 -1.6452 -2.9948 3.4857 C 0 0 -0.7860 -2.3390 2.6169 C 0 0 -2.9484 -2.8254 3.0897 N 0 0 -2.8839 -2.0857 2.0019 C 0 0 -1.5979 -1.7456 1.6816 N 0 0 -1.8571 -4.3733 5.4860 N 0 0 1.5074 -0.9486 -3.9658 P 0 0 2.3219 0.3853 -4.3606 O 0 0 1.9015 1.9421 -4.3714 P 0 0 1.3588 2.2378 -2.8828 O 0 0 1.1596 3.6150 -2.0652 P 0 0 -0.7007 1.3328 0.3371 C 0 0 3 0 0 0 -0.3686 0.1486 1.0766 O 0 0 -1.4625 0.8672 -0.8960 C 0 0 3 0 0 0 -1.1309 -0.9586 0.5553 C 0 0 3 0 0 0 -2.1858 -0.3519 -0.3657 C 0 0 3 0 0 0 0.5724 2.1026 0.0146 C 0 0 0.2548 3.2324 -0.7823 O 0 0 2.6235 3.9090 -1.4434 O 0 0 0.6054 4.7453 -2.8848 O 0 0 3.3236 2.7088 -4.4221 O 0 0 0.9504 2.3261 -5.4675 O 0 0 0.1870 -0.8915 -4.8967 O 0 0 1.2232 -1.1067 -2.5008 O 0 0 2.3630 -2.1576 -4.6110 O 0 0 -2.5252 -1.2288 -1.4248 O 0 0 -2.3602 1.8511 -1.3774 O 0 0 2.0722 -3.0140 3.8879 H 0 0 -3.7412 -1.7778 1.4206 H 0 0 -1.4106 -4.8690 6.2456 H 0 0 -2.8651 -4.3827 5.4075 H 0 0 -1.3457 1.9593 0.9665 H 0 0 -0.7923 0.5943 -1.7181 H 0 0 -0.4480 -1.6074 -0.0086 H 0 0 -3.1046 -0.0517 0.1498 H 0 0 1.2972 1.4512 -0.4866 H 0 0 1.0511 2.4475 0.9373 H 0 0 3.0564 3.2200 -0.8960 H 0 0 3.9922 2.5097 -3.7324 H 0 0 0.2952 -0.8090 -5.8680 H 0 0 3.1622 -2.4775 -4.1406 H 0 0 -2.8881 -2.0394 -1.0295 H 0 0 -2.9455 2.1143 -0.6470 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 159 > 5.28899 > -10.07411 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4389 3.1771 -1.2570 N 0 0 -1.1237 1.8743 -1.0752 C 0 0 -0.5982 4.1286 -0.7586 C 0 0 -0.0585 1.3482 -0.4437 N 0 0 0.5495 3.6810 -0.0853 C 0 0 0.7453 2.3116 0.0294 C 0 0 1.5753 4.3686 0.5156 N 0 0 2.3794 3.4396 0.9847 C 0 0 1.9208 2.1740 0.7183 N 0 0 -0.8766 5.4729 -0.9188 N 0 0 -3.4629 -0.5299 1.9876 P 0 0 -2.7210 -1.7225 1.2003 O 0 0 -3.2762 -2.9008 0.2525 P 0 0 -1.9775 -3.8169 -0.0340 O 0 0 -0.6046 -3.5328 -0.8349 P 0 0 1.7474 -1.2147 1.0225 C 0 0 3 0 0 0 1.6364 0.0527 1.6898 O 0 0 2.3834 -0.9239 -0.3293 C 0 0 3 0 0 0 2.6021 0.9571 1.1210 C 0 0 3 0 0 0 3.3416 0.1938 0.0227 C 0 0 3 0 0 0 0.3724 -1.8566 0.9308 C 0 0 0.4625 -3.1276 0.3111 O 0 0 -0.1176 -5.0185 -1.2516 O 0 0 -0.7105 -2.5730 -1.9838 O 0 0 -4.1500 -3.8148 1.2595 O 0 0 -4.0044 -2.4456 -0.9777 O 0 0 -2.2661 0.4190 2.5149 O 0 0 -4.3975 -0.9922 3.0683 O 0 0 -4.1740 0.3545 0.8384 O 0 0 3.6708 0.9946 -1.0951 O 0 0 3.0821 -2.0447 -0.8399 O 0 0 -1.8233 1.1596 -1.4946 H 0 0 3.3010 3.6215 1.5209 H 0 0 -1.7136 5.7550 -1.4104 H 0 0 -0.2522 6.1763 -0.5484 H 0 0 2.4064 -1.8622 1.6158 H 0 0 1.6592 -0.5987 -1.0834 H 0 0 3.2997 1.2312 1.9213 H 0 0 4.2758 -0.2202 0.4226 H 0 0 -0.3142 -1.2066 0.3805 H 0 0 -0.0487 -1.9874 1.9333 H 0 0 -0.5357 -5.4525 -2.0254 H 0 0 -5.0514 -3.5177 1.5073 H 0 0 -1.6165 0.7677 1.8679 H 0 0 -3.6299 0.7036 0.1015 H 0 0 4.0499 0.4088 -1.7724 H 0 0 2.4359 -2.7617 -0.9581 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 160 > 5.32032 > -10.04278 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7689 4.7870 2.3003 N 0 0 1.9138 4.0773 2.4366 C 0 0 -0.2035 4.3082 1.4717 C 0 0 2.2583 2.9134 1.8525 N 0 0 0.0581 3.0978 0.8112 C 0 0 1.2761 2.4774 1.0484 C 0 0 -0.6936 2.3626 -0.0722 N 0 0 0.0497 1.3175 -0.3662 C 0 0 1.2521 1.3374 0.2885 N 0 0 -1.3905 4.9954 1.3002 N 0 0 -3.1572 -0.6609 1.2167 P 0 0 -2.7760 -1.8049 2.2859 O 0 0 -1.3781 -2.4608 2.7466 P 0 0 -0.7221 -3.0473 1.3922 O 0 0 0.5545 -4.0156 1.1844 P 0 0 2.0544 -1.7692 -0.7760 C 0 0 3 0 0 0 1.7192 -0.9556 0.3652 O 0 0 2.3895 -0.7819 -1.8848 C 0 0 3 0 0 0 2.3104 0.3480 0.2012 C 0 0 3 0 0 0 3.0894 0.3157 -1.1115 C 0 0 3 0 0 0 0.8811 -2.6802 -1.1146 C 0 0 0.9325 -3.9016 -0.3827 O 0 0 1.7580 -3.2492 1.9446 O 0 0 0.3501 -5.4271 1.6553 O 0 0 -0.4396 -1.1923 3.0985 O 0 0 -1.5037 -3.4642 3.8563 O 0 0 -4.7719 -0.6135 1.2940 O 0 0 -2.6090 -0.8674 -0.1637 O 0 0 -2.7189 0.7132 1.9442 O 0 0 3.0887 1.5515 -1.7972 O 0 0 3.2290 -1.3556 -2.8705 O 0 0 2.6517 4.5049 3.1069 H 0 0 -0.2361 0.5227 -1.0402 H 0 0 -2.1099 4.6369 0.6869 H 0 0 -1.5421 5.8631 1.7960 H 0 0 2.9308 -2.3728 -0.5080 H 0 0 1.4959 -0.3993 -2.3893 H 0 0 2.9883 0.5118 1.0459 H 0 0 4.1338 0.0399 -0.9191 H 0 0 0.9189 -2.9655 -2.1708 H 0 0 -0.0806 -2.1915 -0.9323 H 0 0 1.8381 -3.3422 2.9177 H 0 0 -0.2700 -0.5203 2.4049 H 0 0 -5.2596 -0.0508 0.6555 H 0 0 -1.7736 0.9724 1.9492 H 0 0 3.5182 1.4078 -2.6577 H 0 0 4.0259 -1.6984 -2.4313 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 161 > 5.33194 > -10.03116 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5003 -4.3364 2.8768 N 0 0 2.9923 -4.2005 1.6291 C 0 0 3.3327 -3.3157 3.7669 C 0 0 2.3132 -3.1626 1.1045 N 0 0 2.6360 -2.1828 3.3174 C 0 0 2.1719 -2.1823 2.0103 C 0 0 2.3007 -1.0093 3.9480 N 0 0 1.6444 -0.3109 3.0459 C 0 0 1.5420 -0.9751 1.8527 N 0 0 3.8316 -3.4088 5.0527 N 0 0 4.3776 2.1221 1.0612 P 0 0 3.3795 2.6783 2.2022 O 0 0 3.2542 4.1358 2.8865 P 0 0 2.7337 5.0874 1.6989 O 0 0 1.3856 5.2681 0.8378 P 0 0 -0.0495 1.6205 0.4167 C 0 0 3 0 0 0 1.1891 0.8890 0.4675 O 0 0 -1.0876 0.7224 1.0692 C 0 0 3 0 0 0 0.8926 -0.5113 0.6387 C 0 0 3 0 0 0 -0.6281 -0.6444 0.6106 C 0 0 3 0 0 0 0.1151 2.9566 1.1252 C 0 0 0.9552 3.7921 0.3383 O 0 0 0.2826 5.7091 1.9359 O 0 0 1.5423 6.2564 -0.2838 O 0 0 1.9784 3.9983 3.8684 O 0 0 4.5031 4.6226 3.5622 O 0 0 4.0327 3.0228 -0.2363 O 0 0 4.3017 0.6435 0.8156 O 0 0 5.8444 2.6430 1.4948 O 0 0 -1.1152 -1.6879 1.4299 O 0 0 -2.3872 1.0295 0.6002 O 0 0 3.1549 -5.0420 0.9642 H 0 0 1.2285 0.6738 3.2058 H 0 0 4.3262 -4.2430 5.3381 H 0 0 3.7069 -2.6507 5.7100 H 0 0 -0.2817 1.7931 -0.6422 H 0 0 -1.0840 0.8012 2.1623 H 0 0 1.3457 -1.0500 -0.2008 H 0 0 -0.9697 -0.8335 -0.4149 H 0 0 0.5691 2.8200 2.1081 H 0 0 -0.8562 3.4485 1.2366 H 0 0 0.1639 5.1645 2.7429 H 0 0 2.0954 3.5617 4.7388 H 0 0 4.0838 3.9995 -0.1625 H 0 0 6.3350 2.1533 2.1887 H 0 0 -2.0863 -1.6478 1.4107 H 0 0 -2.9961 0.3687 0.9716 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 162 > 5.3689 > -9.9942 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1126 3.2270 -1.6149 N 0 0 1.1166 2.8341 -0.7863 C 0 0 3.1832 2.3990 -1.7912 C 0 0 1.0142 1.6962 -0.0736 N 0 0 3.1732 1.1825 -1.0908 C 0 0 2.0846 0.9123 -0.2771 C 0 0 4.0745 0.1474 -1.0438 N 0 0 3.5458 -0.7335 -0.2194 C 0 0 2.3361 -0.3228 0.2675 N 0 0 4.2243 2.7571 -2.6269 N 0 0 2.3436 -9.3915 -1.4429 P 0 0 2.7564 -7.9813 -0.7752 O 0 0 1.8976 -6.8384 -0.0281 P 0 0 0.7564 -6.4538 -1.1033 O 0 0 -0.7970 -6.0480 -0.9375 P 0 0 -0.2265 -2.6139 0.9211 C 0 0 3 0 0 0 0.2429 -1.3243 0.4890 O 0 0 0.6177 -2.9768 2.1404 C 0 0 3 0 0 0 1.4559 -1.0026 1.1955 C 0 0 3 0 0 0 1.9376 -2.3061 1.8213 C 0 0 3 0 0 0 -0.1406 -3.5784 -0.2616 C 0 0 -0.8271 -4.7771 0.0590 O 0 0 -1.1877 -5.4506 -2.3890 O 0 0 -1.6740 -7.1857 -0.4974 O 0 0 1.0899 -7.6476 1.1151 O 0 0 2.7051 -5.6780 0.4725 O 0 0 3.7643 -9.9882 -1.9309 O 0 0 1.2919 -9.2965 -2.5083 O 0 0 1.9615 -10.3176 -0.1749 O 0 0 2.6862 -2.0804 3.0012 O 0 0 0.7741 -4.3634 2.3515 O 0 0 0.2914 3.5308 -0.6849 H 0 0 4.0052 -1.6749 0.0475 H 0 0 4.1937 3.6430 -3.1128 H 0 0 5.0162 2.1424 -2.7559 H 0 0 -1.2765 -2.5181 1.2211 H 0 0 0.1891 -2.5423 3.0524 H 0 0 1.2116 -0.2711 1.9774 H 0 0 2.5286 -2.9338 1.1468 H 0 0 -0.6111 -3.1235 -1.1395 H 0 0 0.8989 -3.7930 -0.5292 H 0 0 -0.6323 -4.7450 -2.7830 H 0 0 1.5500 -7.8743 1.9513 H 0 0 3.7780 -10.8048 -2.4738 H 0 0 1.6037 -11.2173 -0.3329 H 0 0 3.4779 -1.5734 2.7533 H 0 0 -0.1144 -4.7470 2.4456 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 163 > 5.38581 > -9.97729 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4712 4.0277 -4.0357 N 0 0 1.4748 3.3426 -3.4382 C 0 0 -0.8116 3.5986 -3.8565 C 0 0 1.3990 2.2497 -2.6544 N 0 0 -1.0001 2.4626 -3.0537 C 0 0 0.1227 1.8632 -2.5022 C 0 0 -2.1374 1.7864 -2.6845 N 0 0 -1.7166 0.7967 -1.9257 C 0 0 -0.3550 0.8004 -1.7799 N 0 0 -1.8701 4.2637 -4.4466 N 0 0 0.2010 -6.3748 1.7639 P 0 0 -0.9133 -6.3330 0.5986 O 0 0 -2.4667 -6.7675 0.5636 P 0 0 -3.2153 -5.7371 1.5517 O 0 0 -3.3856 -4.1336 1.5714 P 0 0 -0.4560 -1.8657 0.2693 C 0 0 3 0 0 0 -0.2456 -0.4457 0.2087 O 0 0 -0.3316 -2.3736 -1.1609 C 0 0 3 0 0 0 0.4515 -0.1346 -1.0148 C 0 0 3 0 0 0 0.7528 -1.4667 -1.7000 C 0 0 3 0 0 0 -1.8031 -2.1600 0.9112 C 0 0 -1.9817 -3.5626 1.0133 O 0 0 -4.4325 -3.8436 0.3737 O 0 0 -3.8094 -3.5825 2.9026 O 0 0 -2.9377 -6.3188 -0.9162 O 0 0 -2.7088 -8.2163 0.8737 O 0 0 -0.4790 -5.5751 2.9923 O 0 0 1.5429 -5.8484 1.3447 O 0 0 0.2149 -7.9095 2.2680 O 0 0 0.7380 -1.4093 -3.1120 O 0 0 0.0701 -3.7301 -1.2117 O 0 0 2.4733 3.7272 -3.6157 H 0 0 -2.3531 0.0565 -1.4615 H 0 0 -2.8193 3.9423 -4.3121 H 0 0 -1.6932 5.0793 -5.0172 H 0 0 0.3365 -2.3041 0.8905 H 0 0 -1.2589 -2.2633 -1.7347 H 0 0 1.3798 0.3806 -0.7442 H 0 0 1.7362 -1.8416 -1.3890 H 0 0 -2.6191 -1.7234 0.3251 H 0 0 -1.8489 -1.7151 1.9112 H 0 0 -4.2418 -4.1823 -0.5259 H 0 0 -2.7328 -5.4110 -1.2250 H 0 0 -1.3566 -5.8657 3.3201 H 0 0 0.9190 -8.1987 2.8866 H 0 0 1.4270 -0.7800 -3.3857 H 0 0 -0.6059 -4.2528 -0.7477 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 164 > 5.39613 > -9.96697 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5327 -1.1802 1.8726 N 0 0 3.9249 0.0240 1.9869 C 0 0 3.7893 -2.2536 1.4776 C 0 0 2.6362 0.3412 1.7607 N 0 0 2.4291 -2.0272 1.2135 C 0 0 1.9392 -0.7379 1.3742 C 0 0 1.4305 -2.8781 0.8064 N 0 0 0.3549 -2.1258 0.7249 C 0 0 0.6092 -0.8198 1.0604 N 0 0 4.3633 -3.5047 1.3488 N 0 0 3.9497 8.5388 -1.5890 P 0 0 2.7452 7.8465 -0.7718 O 0 0 2.6860 7.1203 0.6670 P 0 0 1.1585 6.6203 0.8082 O 0 0 0.2268 5.7173 -0.1532 P 0 0 -0.1364 2.5254 1.3746 C 0 0 3 0 0 0 0.1566 1.4226 0.4977 O 0 0 -0.2281 1.9155 2.7608 C 0 0 3 0 0 0 -0.3953 0.2267 1.0856 C 0 0 3 0 0 0 -0.9360 0.6101 2.4653 C 0 0 3 0 0 0 0.9405 3.5930 1.2535 C 0 0 0.8303 4.2209 -0.0214 O 0 0 -1.1802 5.6481 0.6421 O 0 0 0.1125 6.2113 -1.5662 O 0 0 3.5211 5.7542 0.4440 O 0 0 3.1688 7.9618 1.8126 O 0 0 4.5179 9.6590 -0.5709 O 0 0 3.5644 9.0769 -2.9363 O 0 0 5.1284 7.4351 -1.6250 O 0 0 -0.6915 -0.3669 3.4580 O 0 0 -0.9826 2.7415 3.6276 O 0 0 4.5631 0.8417 2.3037 H 0 0 -0.6294 -2.4685 0.4356 H 0 0 5.3462 -3.6275 1.5501 H 0 0 3.8093 -4.2991 1.0582 H 0 0 -1.1029 2.9411 1.0621 H 0 0 0.7565 1.7454 3.2100 H 0 0 -1.2174 -0.1004 0.4378 H 0 0 -2.0206 0.7667 2.4109 H 0 0 1.9401 3.1510 1.3069 H 0 0 0.8488 4.3385 2.0496 H 0 0 -1.7975 6.4075 0.5780 H 0 0 3.2604 5.1528 -0.2857 H 0 0 4.8029 9.3835 0.3263 H 0 0 5.0741 6.7044 -2.2771 H 0 0 -1.0074 -0.0109 4.3057 H 0 0 -1.0865 2.2648 4.4685 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 165 > 5.41513 > -9.94797 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4940 3.2397 -6.1283 N 0 0 1.0936 2.0633 -5.8291 C 0 0 -0.1816 3.9001 -5.1433 C 0 0 1.1279 1.4113 -4.6512 N 0 0 -0.2061 3.3031 -3.8736 C 0 0 0.4552 2.0948 -3.7115 C 0 0 -0.7863 3.6974 -2.6925 N 0 0 -0.4839 2.7503 -1.8295 C 0 0 0.2692 1.7569 -2.3967 N 0 0 -0.8102 5.1040 -5.4003 N 0 0 -2.3990 -0.6975 4.1762 P 0 0 -0.8864 -0.5802 4.7266 O 0 0 0.0122 -1.6150 5.5802 P 0 0 0.4709 -2.7181 4.4924 O 0 0 1.3274 -2.6245 3.1262 P 0 0 0.4478 0.2117 0.5515 C 0 0 3 0 0 0 1.2332 0.9214 -0.4262 O 0 0 -0.7641 -0.3403 -0.1976 C 0 0 3 0 0 0 0.7874 0.5643 -1.7480 C 0 0 3 0 0 0 -0.2029 -0.5827 -1.5812 C 0 0 3 0 0 0 1.3423 -0.8325 1.2166 C 0 0 0.6982 -1.3394 2.3743 O 0 0 2.7781 -2.1099 3.6237 O 0 0 1.3547 -3.8848 2.3115 O 0 0 1.3658 -0.7816 5.8745 O 0 0 -0.6535 -2.1800 6.8003 O 0 0 -2.5033 0.5025 3.0976 O 0 0 -3.4711 -0.6917 5.2251 O 0 0 -2.3743 -2.0213 3.2488 O 0 0 -1.2193 -0.6183 -2.5628 O 0 0 -1.2882 -1.5231 0.3709 O 0 0 1.6159 1.5820 -6.6489 H 0 0 -0.7833 2.7383 -0.7909 H 0 0 -1.3071 5.5935 -4.6684 H 0 0 -0.7710 5.4997 -6.3297 H 0 0 0.1140 0.9274 1.3121 H 0 0 -1.5693 0.4027 -0.2298 H 0 0 1.6653 0.2402 -2.3176 H 0 0 0.3187 -1.5475 -1.6051 H 0 0 1.5808 -1.6508 0.5286 H 0 0 2.2920 -0.3756 1.5160 H 0 0 3.3933 -2.7545 4.0337 H 0 0 1.3637 -0.1120 6.5913 H 0 0 -2.6474 1.4172 3.4206 H 0 0 -2.4149 -2.9013 3.6802 H 0 0 -0.7874 -0.7389 -3.4255 H 0 0 -1.9829 -1.8511 -0.2252 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 166 > 5.4288 > -9.9343 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1692 -1.0323 4.9676 N 0 0 3.4787 -2.0133 4.3394 C 0 0 4.4658 0.1062 4.2764 C 0 0 3.0155 -2.0404 3.0749 N 0 0 4.0267 0.1790 2.9456 C 0 0 3.3268 -0.9035 2.4333 C 0 0 4.1612 1.1611 1.9939 N 0 0 3.5590 0.6860 0.9247 C 0 0 3.0299 -0.5583 1.1422 N 0 0 5.1712 1.1342 4.8732 N 0 0 0.2827 3.1814 -0.4452 P 0 0 -1.1110 2.9237 -1.2157 O 0 0 -1.7023 3.5497 -2.5797 P 0 0 -1.1920 2.5800 -3.7608 O 0 0 -1.0730 0.9824 -3.9409 P 0 0 1.7373 -0.9655 -2.0426 C 0 0 3 0 0 0 1.5379 -0.5259 -0.6839 O 0 0 2.3046 -2.3802 -1.9462 C 0 0 3 0 0 0 2.3029 -1.3741 0.1934 C 0 0 3 0 0 0 3.1478 -2.2962 -0.6885 C 0 0 3 0 0 0 0.4288 -0.8398 -2.8060 C 0 0 0.1255 0.5446 -2.9495 O 0 0 -2.3977 0.3952 -3.2230 O 0 0 -0.8932 0.5369 -5.3639 O 0 0 -3.2863 3.2397 -2.4838 O 0 0 -1.3829 5.0020 -2.7885 O 0 0 0.3211 2.0101 0.6683 O 0 0 0.4459 4.5639 0.1161 O 0 0 1.4352 2.7467 -1.4890 O 0 0 4.3960 -1.7065 -1.0356 O 0 0 1.2798 -3.3533 -1.7855 O 0 0 3.2722 -2.8951 4.9364 H 0 0 3.4800 1.1959 -0.0257 H 0 0 5.4746 1.0415 5.8331 H 0 0 5.3893 1.9765 4.3583 H 0 0 2.4864 -0.2857 -2.4683 H 0 0 2.8792 -2.6376 -2.8413 H 0 0 1.5656 -1.9575 0.7580 H 0 0 3.3329 -3.2655 -0.2150 H 0 0 -0.3978 -1.3076 -2.2621 H 0 0 0.5173 -1.2913 -3.7990 H 0 0 -2.5340 0.5685 -2.2675 H 0 0 -3.5916 2.3192 -2.3441 H 0 0 0.2348 1.0775 0.3769 H 0 0 1.6874 3.3691 -2.2038 H 0 0 4.9575 -1.7216 -0.2420 H 0 0 0.7229 -3.0971 -1.0314 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 167 > 5.44354 > -9.91956 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1929 -1.4052 0.4312 N 0 0 5.1372 -0.6560 0.8257 C 0 0 6.0984 -2.1046 -0.7359 C 0 0 3.9488 -0.4891 0.2155 N 0 0 4.8945 -1.9988 -1.4504 C 0 0 3.8907 -1.1986 -0.9230 C 0 0 4.4950 -2.5526 -2.6409 N 0 0 3.2788 -2.0925 -2.8401 C 0 0 2.8495 -1.2907 -1.8130 N 0 0 7.1533 -2.8760 -1.1867 N 0 0 -3.9040 1.4789 0.1335 P 0 0 -3.1308 0.4437 1.0964 O 0 0 -2.7761 0.5125 2.6692 P 0 0 -1.8153 -0.7663 2.8999 O 0 0 -2.0234 -2.3205 2.5133 P 0 0 -0.1497 -0.7556 -0.1655 C 0 0 3 0 0 0 1.2191 -0.3688 -0.3764 O 0 0 -0.7672 -0.8290 -1.5547 C 0 0 3 0 0 0 1.5773 -0.5840 -1.7558 C 0 0 3 0 0 0 0.3960 -1.3102 -2.3944 C 0 0 3 0 0 0 -0.1612 -2.0473 0.6519 C 0 0 -1.4864 -2.4303 0.9908 O 0 0 -0.8982 -3.0883 3.3858 O 0 0 -3.4183 -2.8378 2.7142 O 0 0 -1.7536 1.7595 2.7767 O 0 0 -3.9593 0.5806 3.5890 O 0 0 -4.0611 0.6981 -1.2718 O 0 0 -3.2426 2.8218 0.0138 O 0 0 -5.4126 1.5370 0.7080 O 0 0 0.2427 -0.9264 -3.7506 O 0 0 -1.8787 -1.6957 -1.6369 O 0 0 5.2677 -0.1186 1.7588 H 0 0 2.6704 -2.3090 -3.7073 H 0 0 8.0062 -2.9221 -0.6460 H 0 0 7.0816 -3.3908 -2.0538 H 0 0 -0.6396 0.0326 0.4133 H 0 0 -1.0863 0.1686 -1.8815 H 0 0 1.7553 0.3945 -2.2187 H 0 0 0.4910 -2.4018 -2.3525 H 0 0 0.4472 -1.9177 1.5543 H 0 0 0.2993 -2.8692 0.0933 H 0 0 -1.0764 -3.2679 4.3335 H 0 0 -2.1143 2.6713 2.7562 H 0 0 -4.4870 -0.1854 -1.2786 H 0 0 -5.9175 0.7014 0.8019 H 0 0 -0.5670 -1.3484 -4.0846 H 0 0 -2.1614 -1.7249 -2.5666 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 168 > 5.48856 > -9.87454 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.6757 -0.5884 -1.9193 N 0 0 -5.5986 -0.8921 -0.6019 C 0 0 -4.6040 0.0069 -2.5186 C 0 0 -4.5769 -0.6867 0.2514 N 0 0 -3.4833 0.2647 -1.7140 C 0 0 -3.5467 -0.0994 -0.3773 C 0 0 -2.2670 0.8360 -2.0000 N 0 0 -1.6041 0.8187 -0.8629 C 0 0 -2.3362 0.2650 0.1521 N 0 0 -4.6353 0.3355 -3.8608 N 0 0 4.4916 -1.6161 -0.9055 P 0 0 4.2874 -0.2483 -1.7363 O 0 0 2.9488 0.5043 -2.2311 P 0 0 2.9246 1.9037 -1.4295 O 0 0 2.8211 2.2581 0.1409 P 0 0 0.2189 0.3686 2.4001 C 0 0 3 0 0 0 -0.9374 1.0556 1.8860 O 0 0 0.1673 -1.0063 1.7542 C 0 0 3 0 0 0 -1.9326 0.0688 1.5350 C 0 0 3 0 0 0 -1.3183 -1.3064 1.7949 C 0 0 3 0 0 0 1.4777 1.1770 2.1146 C 0 0 1.7192 1.2266 0.7152 O 0 0 4.2216 1.7228 0.7459 O 0 0 2.5416 3.7059 0.4249 O 0 0 3.3157 0.9561 -3.7400 O 0 0 1.6911 -0.3076 -2.1205 O 0 0 6.0783 -1.6391 -0.5961 O 0 0 3.9815 -2.8518 -1.5879 O 0 0 3.8354 -1.3338 0.5428 O 0 0 -1.6925 -1.7411 3.1009 O 0 0 0.9540 -1.9494 2.4491 O 0 0 -6.4787 -1.3640 -0.1788 H 0 0 -0.5995 1.1926 -0.7263 H 0 0 -5.4625 0.1339 -4.4056 H 0 0 -3.8395 0.7755 -4.3029 H 0 0 0.1033 0.2937 3.4891 H 0 0 0.4997 -0.9672 0.7107 H 0 0 -2.8122 0.2618 2.1599 H 0 0 -1.6134 -2.0875 1.0876 H 0 0 2.3449 0.7186 2.5999 H 0 0 1.3582 2.2003 2.4854 H 0 0 4.4795 0.7893 0.5941 H 0 0 4.1237 1.4914 -3.8908 H 0 0 6.4832 -0.8705 -0.1409 H 0 0 2.8619 -1.3952 0.6421 H 0 0 -2.6551 -1.8801 3.0954 H 0 0 0.7736 -2.8224 2.0608 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 169 > 5.50846 > -9.85464 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0774 -0.6546 0.1566 N 0 0 5.4332 -1.3713 1.1079 C 0 0 5.3431 -0.0773 -0.8381 C 0 0 4.1141 -1.6151 1.2303 N 0 0 3.9529 -0.2704 -0.8014 C 0 0 3.4294 -1.0290 0.2360 C 0 0 2.9504 0.1624 -1.6357 N 0 0 1.8420 -0.3250 -1.1202 C 0 0 2.0773 -1.0470 0.0190 N 0 0 5.9551 0.6609 -1.8339 N 0 0 -1.2952 3.4345 -2.6815 P 0 0 -2.6776 3.6658 -1.8871 O 0 0 -3.1024 3.5546 -0.3354 P 0 0 -4.0100 2.2207 -0.2810 O 0 0 -3.7816 0.7210 -0.8294 P 0 0 -1.2548 -1.6210 0.9688 C 0 0 3 0 0 0 -0.0322 -0.8469 1.0425 O 0 0 -0.8293 -3.0828 0.8763 C 0 0 3 0 0 0 1.0888 -1.7258 0.8343 C 0 0 3 0 0 0 0.5219 -2.9853 0.1982 C 0 0 3 0 0 0 -2.0458 -1.1536 -0.2484 C 0 0 -2.5130 0.1682 0.0050 O 0 0 -5.0337 -0.0896 -0.2020 O 0 0 -3.6614 0.6123 -2.3220 O 0 0 -1.7456 3.1151 0.4265 O 0 0 -3.7685 4.7759 0.2281 O 0 0 -0.8216 1.9539 -2.2397 O 0 0 -1.3888 3.6248 -4.1676 O 0 0 -0.2245 4.4027 -1.9559 O 0 0 1.3227 -4.1252 0.4332 O 0 0 -0.6645 -3.5972 2.1981 O 0 0 6.0665 -1.8070 1.8730 H 0 0 0.8511 -0.1907 -1.5293 H 0 0 6.9600 0.7735 -1.8283 H 0 0 5.4077 1.0889 -2.5680 H 0 0 -1.8176 -1.4098 1.8853 H 0 0 -1.5336 -3.7336 0.3501 H 0 0 1.5415 -1.9291 1.8120 H 0 0 0.3859 -2.8674 -0.8836 H 0 0 -2.9031 -1.8116 -0.4232 H 0 0 -1.4276 -1.1215 -1.1503 H 0 0 -5.1783 -0.0558 0.7676 H 0 0 -1.0682 3.7979 0.6190 H 0 0 -0.7260 1.7520 -1.2848 H 0 0 -0.2040 5.3527 -2.1990 H 0 0 2.1988 -3.9523 0.0488 H 0 0 -1.5406 -3.5977 2.6203 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 170 > 5.51252 > -9.85058 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4574 -1.0720 4.7262 N 0 0 0.1498 -2.0862 4.0659 C 0 0 -0.5469 0.1455 4.1169 C 0 0 0.7050 -2.0793 2.8387 N 0 0 0.0037 0.2590 2.8311 C 0 0 0.5918 -0.8669 2.2746 C 0 0 0.0837 1.3217 1.9652 N 0 0 0.7057 0.8533 0.9041 C 0 0 1.0225 -0.4719 1.0347 N 0 0 -1.1560 1.2122 4.7505 N 0 0 -3.1477 1.3827 0.3860 P 0 0 -2.1143 2.3694 -0.3651 O 0 0 -1.6212 2.4962 -1.8957 P 0 0 -0.9594 1.0658 -2.2426 O 0 0 -0.8450 0.2575 -3.6342 P 0 0 2.2358 -1.4512 -2.1931 C 0 0 3 0 0 0 2.0759 -0.5445 -1.0820 O 0 0 1.7016 -2.8138 -1.7385 C 0 0 3 0 0 0 1.7292 -1.3066 0.0838 C 0 0 3 0 0 0 0.9633 -2.5135 -0.4457 C 0 0 3 0 0 0 1.5299 -0.8434 -3.4031 C 0 0 0.1199 -0.9954 -3.3097 O 0 0 -2.3026 -0.4309 -3.7727 O 0 0 -0.4432 1.0896 -4.8176 O 0 0 -2.9964 2.5052 -2.7460 O 0 0 -0.7253 3.6702 -2.1655 O 0 0 -4.5448 1.6229 -0.3920 O 0 0 -3.2324 1.5714 1.8719 O 0 0 -2.7085 -0.0962 -0.0929 O 0 0 -0.3814 -2.1530 -0.7392 O 0 0 2.7969 -3.6880 -1.4684 O 0 0 0.1938 -3.0303 4.5980 H 0 0 0.9449 1.4325 0.0228 H 0 0 -1.5430 1.0894 5.6762 H 0 0 -1.2242 2.1122 4.2949 H 0 0 3.3104 -1.4943 -2.4065 H 0 0 1.0817 -3.3002 -2.4973 H 0 0 2.6678 -1.6097 0.5646 H 0 0 0.9579 -3.3430 0.2681 H 0 0 1.8484 -1.3562 -4.3160 H 0 0 1.7847 0.2183 -3.4935 H 0 0 -2.6364 -0.9812 -3.0326 H 0 0 -3.6305 1.7660 -2.6294 H 0 0 -5.3622 1.2173 -0.0323 H 0 0 -1.9393 -0.5269 0.3365 H 0 0 -0.8133 -2.9325 -1.1283 H 0 0 3.3845 -3.2590 -0.8239 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 171 > 5.51678 > -9.84632 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3672 -4.4159 2.5559 N 0 0 1.4136 -4.1651 1.6279 C 0 0 3.1043 -3.3730 3.0364 C 0 0 1.0629 -2.9869 1.0777 N 0 0 2.8170 -2.0976 2.5252 C 0 0 1.8121 -1.9905 1.5747 C 0 0 3.3587 -0.8639 2.7949 N 0 0 2.6953 -0.0243 2.0289 C 0 0 1.7534 -0.6577 1.2638 N 0 0 4.0863 -3.5790 3.9873 N 0 0 5.6528 4.0713 2.3383 P 0 0 5.2052 4.1089 0.7905 O 0 0 5.3799 3.0564 -0.4183 P 0 0 4.8078 3.8163 -1.7154 O 0 0 3.4201 4.5400 -2.0982 P 0 0 0.7989 2.1998 -0.3291 C 0 0 3 0 0 0 1.5403 0.9692 -0.4265 O 0 0 0.0426 2.0921 0.9830 C 0 0 3 0 0 0 0.8344 -0.0450 0.3206 C 0 0 3 0 0 0 -0.3623 0.6307 0.9886 C 0 0 3 0 0 0 1.7538 3.3828 -0.3854 C 0 0 2.2433 3.5006 -1.7165 O 0 0 3.3034 5.7493 -1.0301 O 0 0 3.3760 4.9970 -3.5294 O 0 0 6.9759 3.0396 -0.6794 O 0 0 4.7860 1.7005 -0.1717 O 0 0 5.0466 2.6781 2.8901 O 0 0 5.2436 5.2738 3.1381 O 0 0 7.2450 3.8002 2.3129 O 0 0 -1.5147 0.4427 0.1689 O 0 0 -1.0540 2.9794 1.0385 O 0 0 0.8586 -5.0306 1.2824 H 0 0 2.8550 1.0439 1.9908 H 0 0 4.2606 -4.5132 4.3321 H 0 0 4.6311 -2.8044 4.3415 H 0 0 0.1124 2.2430 -1.1847 H 0 0 0.7093 2.3004 1.8281 H 0 0 0.5303 -0.8164 -0.3957 H 0 0 -0.6030 0.2595 1.9895 H 0 0 2.5933 3.2425 0.2993 H 0 0 1.2296 4.3091 -0.1311 H 0 0 3.3895 5.5553 -0.0726 H 0 0 7.4352 3.8878 -0.8575 H 0 0 5.2832 1.8439 2.4315 H 0 0 7.8513 4.5518 2.1412 H 0 0 -1.7172 -0.5086 0.1669 H 0 0 -1.5578 2.7702 1.8434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 172 > 5.51765 > -9.84545 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2397 3.4017 -0.7637 N 0 0 2.1180 2.8090 0.4476 C 0 0 1.8724 2.7014 -1.8757 C 0 0 1.6663 1.5739 0.7398 N 0 0 1.3870 1.3991 -1.6798 C 0 0 1.3141 0.9222 -0.3794 C 0 0 0.9469 0.4471 -2.5675 N 0 0 0.6134 -0.5866 -1.8242 C 0 0 0.8102 -0.3471 -0.4906 N 0 0 1.9792 3.2630 -3.1344 N 0 0 1.9772 -11.1315 0.3510 P 0 0 0.9468 -10.0822 -0.3101 O 0 0 1.0928 -8.5169 -0.6735 P 0 0 -0.3661 -8.0891 -1.2141 O 0 0 -0.9550 -6.6739 -1.7224 P 0 0 -0.1713 -3.4642 0.3802 C 0 0 3 0 0 0 -0.5755 -2.0882 0.2911 O 0 0 1.3384 -3.4524 0.1879 C 0 0 3 0 0 0 0.5577 -1.2552 0.6160 C 0 0 3 0 0 0 1.7318 -2.1835 0.9181 C 0 0 3 0 0 0 -0.9198 -4.2872 -0.6571 C 0 0 -0.5616 -5.6536 -0.5311 O 0 0 0.0474 -6.2603 -2.9230 O 0 0 -2.4092 -6.6903 -2.0924 O 0 0 1.1889 -7.8003 0.7725 O 0 0 2.2255 -8.1947 -1.6040 O 0 0 2.4431 -10.4504 1.7399 O 0 0 1.4202 -12.5171 0.5106 O 0 0 3.3005 -11.0610 -0.5729 O 0 0 1.7767 -2.4268 2.3234 O 0 0 1.9581 -4.6097 0.7071 O 0 0 2.4255 3.4114 1.2956 H 0 0 0.2283 -1.5243 -2.2007 H 0 0 2.3351 4.2039 -3.2337 H 0 0 1.7045 2.7416 -3.9560 H 0 0 -0.4225 -3.8390 1.3811 H 0 0 1.5882 -3.3643 -0.8763 H 0 0 0.2712 -0.6459 1.4806 H 0 0 2.7122 -1.8034 0.6150 H 0 0 -2.0009 -4.1870 -0.5115 H 0 0 -0.6981 -3.9304 -1.6693 H 0 0 -0.0588 -6.6918 -3.7974 H 0 0 0.4826 -7.9689 1.4319 H 0 0 2.8287 -9.5486 1.7200 H 0 0 3.7330 -10.1925 -0.7173 H 0 0 1.9919 -1.5835 2.7571 H 0 0 2.9196 -4.4776 0.6469 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 173 > 5.53024 > -9.83286 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0523 -1.8209 -3.8255 N 0 0 6.0522 -0.9841 -4.1907 C 0 0 6.8578 -2.6464 -2.7564 C 0 0 4.8350 -0.8323 -3.6343 N 0 0 5.6181 -2.5660 -2.1030 C 0 0 4.6874 -1.6585 -2.5869 C 0 0 5.1113 -3.2450 -1.0212 N 0 0 3.8978 -2.7636 -0.8514 C 0 0 3.5955 -1.7951 -1.7704 N 0 0 7.8473 -3.5206 -2.3475 N 0 0 -4.5088 2.3521 -0.6391 P 0 0 -3.5651 1.2571 0.0766 O 0 0 -3.8573 0.1341 1.1970 P 0 0 -2.3981 -0.4952 1.4855 O 0 0 -1.0057 0.1702 1.9620 P 0 0 0.4209 -1.3743 -0.6122 C 0 0 3 0 0 0 1.7720 -0.8818 -0.5845 O 0 0 0.4014 -2.4015 -1.7325 C 0 0 3 0 0 0 2.3506 -1.0555 -1.8964 C 0 0 3 0 0 0 1.3118 -1.7650 -2.7652 C 0 0 3 0 0 0 0.0476 -1.9596 0.7420 C 0 0 0.1066 -0.9894 1.7826 O 0 0 -0.6660 1.2341 0.7926 O 0 0 -1.0504 0.7776 3.3347 O 0 0 -4.1680 0.9899 2.5326 O 0 0 -4.9072 -0.8745 0.8352 O 0 0 -5.1792 3.1549 0.5929 O 0 0 -3.8170 3.2109 -1.6565 O 0 0 -5.7344 1.4740 -1.2233 O 0 0 0.6097 -0.8010 -3.5483 O 0 0 -0.8986 -2.6670 -2.2142 O 0 0 6.2612 -0.3511 -5.0463 H 0 0 3.2037 -3.0811 -0.0853 H 0 0 8.7257 -3.5497 -2.8468 H 0 0 7.7003 -4.1315 -1.5554 H 0 0 -0.2397 -0.5340 -0.8471 H 0 0 0.8445 -3.3453 -1.3926 H 0 0 2.5997 -0.0572 -2.2739 H 0 0 1.7310 -2.4960 -3.4630 H 0 0 0.7588 -2.7447 1.0202 H 0 0 -0.9485 -2.4118 0.7192 H 0 0 0.0456 1.8919 0.9432 H 0 0 -5.0540 1.3969 2.6388 H 0 0 -4.6508 3.8404 1.0543 H 0 0 -6.3954 1.9094 -1.8024 H 0 0 0.2963 -0.0919 -2.9622 H 0 0 -1.2729 -1.8319 -2.5424 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 174 > 5.53215 > -9.83095 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2324 -5.3276 -5.0520 N 0 0 1.0427 -4.9323 -3.7713 C 0 0 1.0963 -4.4056 -6.0479 C 0 0 0.7248 -3.7096 -3.3060 N 0 0 0.7655 -3.0954 -5.6663 C 0 0 0.6006 -2.8318 -4.3130 C 0 0 0.5596 -1.9590 -6.4101 N 0 0 0.2746 -1.0236 -5.5307 C 0 0 0.2892 -1.5006 -4.2443 N 0 0 1.2784 -4.7603 -7.3716 N 0 0 -2.3489 -0.2578 3.1941 P 0 0 -1.0211 0.2254 3.9700 O 0 0 0.4379 0.6682 3.4437 P 0 0 0.8938 -0.5004 2.4275 O 0 0 2.2214 -0.6451 1.5188 P 0 0 0.0378 -1.2693 -0.8161 C 0 0 3 0 0 0 0.8563 -1.0953 -1.9858 O 0 0 -1.3181 -1.6889 -1.3615 C 0 0 3 0 0 0 -0.0017 -0.6915 -3.0730 C 0 0 3 0 0 0 -1.4474 -0.8048 -2.5872 C 0 0 3 0 0 0 0.6594 -2.2996 0.1149 C 0 0 1.9563 -1.9231 0.5647 O 0 0 2.1420 0.6163 0.5090 O 0 0 3.5080 -0.7196 2.2895 O 0 0 0.1257 1.9196 2.4682 O 0 0 1.4253 0.9668 4.5343 O 0 0 -1.9999 -1.7670 2.7332 O 0 0 -2.7960 0.6405 2.0778 O 0 0 -3.4482 -0.4739 4.3581 O 0 0 -1.8934 0.5003 -2.2222 O 0 0 -2.3678 -1.5220 -0.4330 O 0 0 1.1635 -5.7058 -3.0205 H 0 0 0.0489 0.0084 -5.7632 H 0 0 1.1758 -4.0751 -8.1078 H 0 0 1.5152 -5.7148 -7.6052 H 0 0 -0.0347 -0.3021 -0.3065 H 0 0 -1.2986 -2.7394 -1.6724 H 0 0 0.2648 0.3426 -3.3233 H 0 0 -2.1450 -1.1963 -3.3340 H 0 0 0.7865 -3.2519 -0.4103 H 0 0 0.0221 -2.4873 0.9838 H 0 0 2.4416 1.4949 0.8257 H 0 0 -0.5075 1.7968 1.7291 H 0 0 -1.7124 -2.4157 3.4102 H 0 0 -3.9107 0.3093 4.7254 H 0 0 -2.8084 0.4139 -1.9046 H 0 0 -2.3277 -0.6134 -0.0896 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 175 > 5.54416 > -9.81894 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1857 0.6868 2.1830 N 0 0 2.0295 0.0238 2.4165 C 0 0 3.7450 0.6078 0.9417 C 0 0 1.3089 -0.7351 1.5699 N 0 0 3.0692 -0.1630 -0.0175 C 0 0 1.8854 -0.7819 0.3590 C 0 0 3.3703 -0.4513 -1.3250 N 0 0 2.4001 -1.2407 -1.7319 C 0 0 1.4526 -1.4450 -0.7610 N 0 0 4.9282 1.2625 0.6553 N 0 0 0.0469 3.0825 -0.5950 P 0 0 -1.1909 3.4861 0.3571 O 0 0 -1.8573 2.7696 1.6411 P 0 0 -2.4504 1.3874 1.0518 O 0 0 -3.0429 0.0906 1.8139 P 0 0 -2.0289 -2.2924 -0.5236 C 0 0 3 0 0 0 -0.7525 -1.8601 -0.0020 O 0 0 -1.7462 -2.9155 -1.8944 C 0 0 3 0 0 0 0.2941 -2.3101 -0.8796 C 0 0 3 0 0 0 -0.3662 -2.4054 -2.2531 C 0 0 3 0 0 0 -2.9479 -1.0744 -0.5928 C 0 0 -3.6140 -0.8731 0.6504 O 0 0 -1.7224 -0.6655 2.3561 O 0 0 -4.0397 0.4150 2.8893 O 0 0 -0.5815 2.3005 2.5155 O 0 0 -2.8478 3.6190 2.3818 O 0 0 -0.4393 1.7259 -1.3235 O 0 0 1.3671 2.9820 0.1111 O 0 0 0.0138 4.1784 -1.7818 O 0 0 -0.4883 -1.1346 -2.8822 O 0 0 -1.6766 -4.3340 -1.7571 O 0 0 1.6303 0.1189 3.4205 H 0 0 2.3351 -1.6881 -2.7143 H 0 0 5.3841 1.8081 1.3738 H 0 0 5.3407 1.2033 -0.2658 H 0 0 -2.4312 -3.0294 0.1810 H 0 0 -2.5079 -2.6840 -2.6451 H 0 0 0.6101 -3.3011 -0.5295 H 0 0 0.1841 -3.0707 -2.9255 H 0 0 -3.7414 -1.2392 -1.3282 H 0 0 -2.4119 -0.1658 -0.8730 H 0 0 -1.8252 -1.3955 3.0029 H 0 0 -0.7315 1.9268 3.4098 H 0 0 -1.2844 1.7366 -1.8211 H 0 0 0.7591 4.2093 -2.4187 H 0 0 -0.7394 -0.4797 -2.2107 H 0 0 -2.5608 -4.6440 -1.4963 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 176 > 5.54825 > -9.81485 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4753 1.2983 -0.4644 N 0 0 2.2169 1.1100 -0.9254 C 0 0 4.1477 0.2316 0.0540 C 0 0 1.4865 -0.0213 -0.9450 N 0 0 3.4791 -1.0025 0.0643 C 0 0 2.1852 -1.0472 -0.4365 C 0 0 3.8751 -2.2454 0.4944 N 0 0 2.8484 -3.0315 0.2558 C 0 0 1.7970 -2.3536 -0.3076 N 0 0 5.4334 0.3736 0.5408 N 0 0 -0.6514 3.6593 0.6162 P 0 0 -1.6145 3.3002 1.8611 O 0 0 -3.2014 3.0016 1.8915 P 0 0 -3.3105 1.5018 1.3003 O 0 0 -2.8226 0.0781 1.8870 P 0 0 -1.5916 -2.0239 -0.9395 C 0 0 3 0 0 0 -0.5187 -2.2108 0.0002 O 0 0 -0.9198 -1.9802 -2.3002 C 0 0 3 0 0 0 0.5265 -2.9540 -0.6555 C 0 0 3 0 0 0 0.1577 -3.0365 -2.1397 C 0 0 3 0 0 0 -2.3613 -0.7606 -0.5860 C 0 0 -2.9971 -0.9703 0.6703 O 0 0 -1.2242 0.2456 2.0701 O 0 0 -3.5331 -0.3345 3.1450 O 0 0 -3.5199 2.8150 3.4651 O 0 0 -4.0550 4.0164 1.1900 O 0 0 -0.9223 5.2262 0.3329 O 0 0 -0.8327 2.7713 -0.5798 O 0 0 0.8293 3.6382 1.2622 O 0 0 1.2438 -2.8488 -3.0269 O 0 0 -1.8143 -2.3262 -3.3419 O 0 0 1.7361 1.9902 -1.3367 H 0 0 2.8075 -4.0908 0.4706 H 0 0 5.9284 -0.4175 0.9291 H 0 0 5.8805 1.2801 0.5147 H 0 0 -2.2591 -2.8915 -0.8528 H 0 0 -0.4866 -1.0005 -2.5271 H 0 0 0.5158 -3.9622 -0.2235 H 0 0 -0.2581 -4.0280 -2.3570 H 0 0 -3.1413 -0.5550 -1.3252 H 0 0 -1.6951 0.1050 -0.5358 H 0 0 -0.6751 0.5518 1.3179 H 0 0 -3.5948 3.6121 4.0312 H 0 0 -0.5228 5.6410 -0.4610 H 0 0 1.0105 4.1921 2.0507 H 0 0 1.5268 -1.9203 -2.9768 H 0 0 -2.5244 -1.6624 -3.3521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 177 > 5.5536 > -9.8095 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.7156 -1.9968 -3.2572 N 0 0 -3.7086 -1.1852 -3.6582 C 0 0 -4.8605 -2.2510 -1.9243 C 0 0 -2.7812 -0.5599 -2.9079 N 0 0 -3.9421 -1.6438 -1.0533 C 0 0 -2.9592 -0.8368 -1.6067 C 0 0 -3.8151 -1.6889 0.3142 N 0 0 -2.7788 -0.9250 0.5878 C 0 0 -2.2226 -0.3876 -0.5422 N 0 0 -5.8727 -3.0737 -1.4661 N 0 0 2.6267 0.0740 -2.8599 P 0 0 2.2544 -1.0339 -1.7496 O 0 0 3.0017 -1.4736 -0.3885 P 0 0 3.0772 -0.1026 0.4607 O 0 0 3.1346 0.1968 2.0455 P 0 0 0.2585 1.1680 1.1752 C 0 0 3 0 0 0 -0.0965 0.0533 0.3412 O 0 0 -0.9354 2.1059 1.1244 C 0 0 3 0 0 0 -1.0748 0.4962 -0.6199 C 0 0 3 0 0 0 -1.3493 1.9711 -0.3261 C 0 0 3 0 0 0 0.5919 0.6895 2.5826 C 0 0 1.6784 -0.2322 2.6000 O 0 0 4.1073 -0.9643 2.6140 O 0 0 3.5692 1.5891 2.4029 O 0 0 1.8768 -2.3432 0.3811 O 0 0 4.3178 -2.1696 -0.5721 O 0 0 1.4491 -0.0786 -3.9572 O 0 0 4.0118 -0.0377 -3.4270 O 0 0 2.2992 1.4924 -2.1593 O 0 0 -2.6948 2.3464 -0.5431 O 0 0 -0.5551 3.4296 1.4473 O 0 0 -3.6412 -1.0173 -4.7276 H 0 0 -2.3936 -0.7292 1.5789 H 0 0 -6.5123 -3.4947 -2.1261 H 0 0 -5.9743 -3.2629 -0.4781 H 0 0 1.1374 1.6472 0.7279 H 0 0 -1.7411 1.7964 1.8001 H 0 0 -0.6344 0.3765 -1.6154 H 0 0 -0.7172 2.6039 -0.9621 H 0 0 -0.2647 0.1629 3.0156 H 0 0 0.8369 1.5319 3.2375 H 0 0 3.8883 -1.9008 2.4220 H 0 0 1.7168 -3.2679 0.0969 H 0 0 0.5152 -0.0119 -3.6648 H 0 0 2.9442 1.8657 -1.5212 H 0 0 -2.7927 3.2697 -0.2547 H 0 0 -1.3299 3.9997 1.3062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 178 > 5.59738 > -9.76572 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4581 3.5149 1.8008 N 0 0 2.9002 2.2820 1.8218 C 0 0 2.9499 4.4478 0.9454 C 0 0 1.8710 1.8117 1.0924 N 0 0 1.8698 4.0566 0.1388 C 0 0 1.3990 2.7568 0.2656 C 0 0 1.1460 4.7447 -0.8043 N 0 0 0.2532 3.8841 -1.2426 C 0 0 0.3654 2.6629 -0.6271 N 0 0 3.4857 5.7204 0.8860 N 0 0 -1.3679 -3.0229 -3.4792 P 0 0 -1.8616 -4.3010 -2.6273 O 0 0 -1.8192 -4.6242 -1.0452 P 0 0 -0.2626 -4.4335 -0.6669 O 0 0 0.5026 -4.1890 0.7319 P 0 0 -0.2786 -0.6715 -0.1613 C 0 0 3 0 0 0 0.3277 0.3377 -0.9822 O 0 0 -1.0581 0.0827 0.9038 C 0 0 3 0 0 0 -0.4878 1.5244 -0.9101 C 0 0 3 0 0 0 -1.6022 1.2454 0.1006 C 0 0 3 0 0 0 0.7843 -1.6104 0.3855 C 0 0 0.1737 -2.6563 1.1287 O 0 0 -0.3578 -5.0468 1.7992 O 0 0 1.9651 -4.5297 0.7080 O 0 0 -2.5483 -3.3450 -0.3804 O 0 0 -2.4102 -5.9495 -0.6637 O 0 0 -2.4215 -1.8603 -3.0885 O 0 0 0.0702 -2.6417 -3.2803 O 0 0 -1.7582 -3.3739 -5.0072 O 0 0 -1.9186 2.3578 0.9144 O 0 0 -2.1107 -0.6916 1.4471 O 0 0 3.3430 1.5800 2.5201 H 0 0 -0.4950 4.0862 -1.9970 H 0 0 4.2641 5.9629 1.4835 H 0 0 3.1076 6.4115 0.2522 H 0 0 -0.9689 -1.2482 -0.7873 H 0 0 -0.4258 0.4355 1.7256 H 0 0 -0.9157 1.6827 -1.9072 H 0 0 -2.5172 0.9485 -0.4274 H 0 0 1.3824 -2.0168 -0.4385 H 0 0 1.4800 -1.0787 1.0427 H 0 0 -1.3199 -4.8754 1.8814 H 0 0 -2.7297 -3.3482 0.5833 H 0 0 -3.3801 -2.0302 -3.2075 H 0 0 -1.1748 -3.9727 -5.5201 H 0 0 -2.5608 2.0587 1.5805 H 0 0 -1.7107 -1.4716 1.8680 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 179 > 5.60134 > -9.76176 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6513 -2.4931 2.9560 N 0 0 4.3153 -2.4786 2.7394 C 0 0 6.4891 -2.3690 1.8865 C 0 0 3.6534 -2.3548 1.5739 N 0 0 5.8955 -2.2333 0.6215 C 0 0 4.5090 -2.2346 0.5479 C 0 0 6.4464 -2.0933 -0.6289 N 0 0 5.4195 -2.0147 -1.4468 C 0 0 4.2211 -2.0929 -0.7830 N 0 0 7.8611 -2.3790 2.0564 N 0 0 -4.2942 2.9302 3.3512 P 0 0 -3.4999 1.6814 2.7062 O 0 0 -3.9171 0.6599 1.5274 P 0 0 -2.6813 -0.3782 1.4871 O 0 0 -2.4278 -1.6969 0.5888 P 0 0 0.8112 -1.9354 -0.4479 C 0 0 3 0 0 0 2.0386 -1.2162 -0.6498 O 0 0 1.1804 -3.4076 -0.5340 C 0 0 3 0 0 0 2.9242 -2.0447 -1.4313 C 0 0 3 0 0 0 2.2153 -3.3849 -1.6402 C 0 0 3 0 0 0 0.1768 -1.5222 0.8724 C 0 0 -1.0096 -2.2597 1.1245 O 0 0 -3.4920 -2.7590 1.1848 O 0 0 -2.5294 -1.4776 -0.8921 O 0 0 -5.1135 -0.2069 2.1830 O 0 0 -4.2437 1.2999 0.2105 O 0 0 -3.2167 3.5827 4.3629 O 0 0 -5.6221 2.5928 3.9615 O 0 0 -4.3590 3.9985 2.1395 O 0 0 3.0665 -4.5136 -1.6156 O 0 0 0.0614 -4.2011 -0.8827 O 0 0 3.6964 -2.5804 3.6243 H 0 0 5.4811 -1.9042 -2.5211 H 0 0 8.2489 -2.4775 2.9847 H 0 0 8.4808 -2.2865 1.2629 H 0 0 0.1284 -1.6766 -1.2671 H 0 0 1.5987 -3.7878 0.4041 H 0 0 3.0672 -1.5421 -2.3954 H 0 0 1.7128 -3.3854 -2.6156 H 0 0 -0.0353 -0.4469 0.8746 H 0 0 0.8677 -1.6972 1.7036 H 0 0 -3.5989 -3.6233 0.7335 H 0 0 -6.0087 0.1898 2.2416 H 0 0 -3.0726 3.1632 5.2377 H 0 0 -4.8861 4.8172 2.2578 H 0 0 3.4119 -4.6203 -0.7134 H 0 0 0.3837 -5.1057 -1.0352 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 180 > 5.62206 > -9.74104 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4809 3.3390 1.2557 N 0 0 3.9018 2.1216 1.1354 C 0 0 3.8014 4.4331 0.8069 C 0 0 2.6996 1.8085 0.6155 N 0 0 2.5337 4.2135 0.2449 C 0 0 2.0631 2.9085 0.1855 C 0 0 1.6148 5.0849 -0.2869 N 0 0 0.6059 4.3291 -0.6611 C 0 0 0.8278 3.0007 -0.3978 N 0 0 4.3497 5.6981 0.9081 N 0 0 -5.3920 -2.9288 -1.3062 P 0 0 -3.7956 -2.8722 -1.0793 O 0 0 -2.6505 -3.9893 -1.2951 P 0 0 -1.3251 -3.2635 -0.7294 O 0 0 0.1941 -3.7807 -0.5566 P 0 0 0.1708 -0.3680 -0.5680 C 0 0 3 0 0 0 0.5926 0.8202 -1.2571 O 0 0 -0.2652 0.0980 0.8125 C 0 0 3 0 0 0 -0.1188 1.9421 -0.6952 C 0 0 3 0 0 0 -0.9388 1.4149 0.4845 C 0 0 3 0 0 0 1.2970 -1.3917 -0.5591 C 0 0 0.9429 -2.5509 0.1797 O 0 0 0.0702 -4.8859 0.6180 O 0 0 0.8379 -4.2797 -1.8170 O 0 0 -2.9846 -5.0959 -0.1652 O 0 0 -2.5293 -4.5230 -2.6917 O 0 0 -5.5485 -3.0929 -2.9062 O 0 0 -6.0971 -3.9759 -0.4944 O 0 0 -5.8915 -1.4178 -1.0287 O 0 0 -0.9639 2.2927 1.5931 O 0 0 -1.1568 -0.8090 1.4347 O 0 0 4.4858 1.2872 1.5085 H 0 0 -0.3059 4.6840 -1.1222 H 0 0 3.8441 6.5077 0.5748 H 0 0 5.2656 5.8146 1.3198 H 0 0 -0.6858 -0.7836 -1.1125 H 0 0 0.5840 0.2519 1.4867 H 0 0 -0.7884 2.3208 -1.4767 H 0 0 -1.9765 1.2479 0.1700 H 0 0 2.1974 -0.9652 -0.1042 H 0 0 1.5765 -1.6632 -1.5834 H 0 0 0.8585 -5.4228 0.8463 H 0 0 -3.7215 -5.7244 -0.3211 H 0 0 -5.1108 -2.4417 -3.4946 H 0 0 -6.8547 -1.2356 -0.9959 H 0 0 -1.4193 1.8332 2.3191 H 0 0 -1.9009 -0.9696 0.8297 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 181 > 5.70665 > -9.65645 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0612 0.2407 3.5216 N 0 0 -1.5087 0.8609 2.4531 C 0 0 -1.5509 -0.9615 3.9168 C 0 0 -0.4846 0.4521 1.6814 N 0 0 -0.4770 -1.4764 3.1737 C 0 0 -0.0155 -0.7348 2.0973 C 0 0 0.2534 -2.6294 3.3089 N 0 0 1.1419 -2.5899 2.3380 C 0 0 1.0096 -1.4747 1.5553 N 0 0 -2.0785 -1.6313 5.0050 N 0 0 -1.5937 4.7739 -1.3804 P 0 0 -0.3965 3.8621 -1.9615 O 0 0 0.3333 2.5485 -1.3731 P 0 0 -0.7938 1.3938 -1.4202 O 0 0 -1.5721 0.7077 -2.6562 P 0 0 1.1636 -1.3403 -1.8408 C 0 0 3 0 0 0 0.9091 -0.6337 -0.6162 O 0 0 1.8957 -2.6101 -1.4240 C 0 0 3 0 0 0 1.8176 -1.0759 0.4125 C 0 0 3 0 0 0 2.7124 -2.1351 -0.2396 C 0 0 3 0 0 0 -0.1538 -1.5654 -2.5704 C 0 0 -0.5565 -0.3903 -3.2669 O 0 0 -2.7540 -0.1315 -1.9396 O 0 0 -2.0725 1.7000 -3.6679 O 0 0 1.3640 2.1353 -2.5482 O 0 0 0.9751 2.7433 -0.0303 O 0 0 -2.7877 3.7226 -1.0908 O 0 0 -1.9920 5.9230 -2.2604 O 0 0 -1.1124 5.2057 0.1001 O 0 0 3.8934 -1.4998 -0.7315 O 0 0 0.9974 -3.6353 -1.0189 O 0 0 -1.9511 1.8138 2.1832 H 0 0 1.8917 -3.3494 2.1712 H 0 0 -2.8525 -1.2260 5.5136 H 0 0 -1.6990 -2.5216 5.2970 H 0 0 1.8254 -0.6990 -2.4356 H 0 0 2.5065 -3.0001 -2.2441 H 0 0 2.3964 -0.2058 0.7448 H 0 0 3.0295 -2.9458 0.4184 H 0 0 -0.9432 -1.8864 -1.8864 H 0 0 -0.0298 -2.3419 -3.3319 H 0 0 -2.5439 -0.7183 -1.1829 H 0 0 1.0195 2.0016 -3.4568 H 0 0 -2.6099 2.9512 -0.5116 H 0 0 -0.4788 5.9483 0.1948 H 0 0 4.3879 -1.1707 0.0385 H 0 0 0.3713 -3.2631 -0.3759 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 182 > 5.74669 > -9.61641 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8856 -4.1273 5.7921 N 0 0 1.0760 -2.7913 5.9041 C 0 0 0.2740 -4.6104 4.6720 C 0 0 0.7372 -1.8168 5.0384 N 0 0 -0.1197 -3.6737 3.7039 C 0 0 0.1379 -2.3340 3.9545 C 0 0 -0.7415 -3.8258 2.4882 N 0 0 -0.8568 -2.6060 2.0072 C 0 0 -0.3448 -1.6657 2.8605 N 0 0 0.0596 -5.9663 4.5106 N 0 0 1.4027 4.3540 -5.3081 P 0 0 -0.1920 4.2880 -5.0785 O 0 0 -1.0910 3.5624 -3.9520 P 0 0 -0.6032 2.0247 -3.9608 O 0 0 -1.0262 0.7543 -3.0600 P 0 0 -1.0393 1.0898 0.8572 C 0 0 3 0 0 0 -1.4494 0.1881 1.9075 O 0 0 0.4090 1.4655 1.1605 C 0 0 3 0 0 0 -0.2893 -0.2297 2.6518 C 0 0 3 0 0 0 0.9256 0.2196 1.8524 C 0 0 3 0 0 0 -1.2169 0.3796 -0.4810 C 0 0 -0.8953 1.2733 -1.5352 O 0 0 -2.6221 0.6390 -3.2972 O 0 0 -0.2619 -0.5002 -3.3709 O 0 0 -0.5046 4.1440 -2.5618 O 0 0 -2.5700 3.7507 -4.1265 O 0 0 1.8020 2.8401 -5.7116 O 0 0 2.1883 4.9111 -4.1568 O 0 0 1.5846 5.1653 -6.6932 O 0 0 2.0476 0.4893 2.6684 O 0 0 0.4275 2.5840 2.0481 O 0 0 1.5675 -2.4641 6.8140 H 0 0 -1.2986 -2.3527 1.0535 H 0 0 0.3584 -6.6091 5.2313 H 0 0 -0.3923 -6.3216 3.6789 H 0 0 -1.6889 1.9721 0.8945 H 0 0 0.9975 1.7435 0.2821 H 0 0 -0.3360 0.2463 3.6385 H 0 0 1.2111 -0.5291 1.1034 H 0 0 -2.2540 0.0440 -0.5917 H 0 0 -0.5812 -0.5093 -0.5506 H 0 0 -3.1838 1.4251 -3.1283 H 0 0 0.4560 4.0617 -2.3814 H 0 0 1.3403 2.4132 -6.4643 H 0 0 1.5204 6.1439 -6.6811 H 0 0 2.2748 -0.3327 3.1354 H 0 0 -0.1412 2.3851 2.8107 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 183 > 5.74707 > -9.61603 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8681 -4.9101 1.0714 N 0 0 -2.5391 -3.9735 0.3600 C 0 0 -0.7295 -4.5434 1.7281 C 0 0 -2.2404 -2.6714 0.1895 N 0 0 -0.3300 -3.2026 1.6151 C 0 0 -1.1142 -2.3549 0.8472 C 0 0 0.7406 -2.5217 2.1430 N 0 0 0.6107 -1.2866 1.7063 C 0 0 -0.4918 -1.1362 0.9091 N 0 0 -0.0113 -5.4634 2.4686 N 0 0 0.8477 6.1678 6.2471 P 0 0 1.6673 5.6293 4.9664 O 0 0 2.1128 4.1390 4.5391 P 0 0 2.9672 4.3359 3.1849 O 0 0 2.5703 4.9142 1.7312 P 0 0 0.0410 2.1868 0.4652 C 0 0 3 0 0 0 0.2005 0.8770 -0.1019 O 0 0 -0.9012 1.9996 1.6456 C 0 0 3 0 0 0 -0.9476 0.0773 0.2518 C 0 0 3 0 0 0 -1.8542 0.9385 1.1297 C 0 0 3 0 0 0 1.4008 2.7541 0.8438 C 0 0 1.2509 4.0937 1.2865 O 0 0 1.9946 6.3907 2.0551 O 0 0 3.6914 4.9042 0.7322 O 0 0 3.2358 3.7510 5.6356 O 0 0 0.9849 3.1549 4.4348 O 0 0 0.6613 7.7435 5.9409 O 0 0 1.4871 5.8560 7.5687 O 0 0 -0.6406 5.5675 6.0624 O 0 0 -2.8819 1.5150 0.3257 O 0 0 -1.5482 3.1903 2.0401 O 0 0 -3.4372 -4.3208 -0.1394 H 0 0 1.2830 -0.4715 1.9361 H 0 0 -0.3323 -6.4204 2.5242 H 0 0 0.8329 -5.1896 2.9529 H 0 0 -0.4155 2.8403 -0.2893 H 0 0 -0.3535 1.6006 2.5070 H 0 0 -1.4342 -0.2208 -0.6840 H 0 0 -2.3510 0.3921 1.9370 H 0 0 2.0690 2.7322 -0.0241 H 0 0 1.8729 2.1549 1.6302 H 0 0 1.2660 6.4843 2.7048 H 0 0 4.0014 4.3509 5.7621 H 0 0 0.2507 8.0157 5.0927 H 0 0 -1.2913 5.6820 6.7874 H 0 0 -2.4707 1.9492 -0.4403 H 0 0 -2.0690 3.5131 1.2852 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 184 > 5.77362 > -9.58948 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6872 -2.2075 -2.9037 N 0 0 -0.1488 -1.9568 -1.6884 C 0 0 -1.8751 -1.6213 -3.2236 C 0 0 -0.6216 -1.1706 -0.7019 N 0 0 -2.4653 -0.7974 -2.2527 C 0 0 -1.7972 -0.6238 -1.0471 C 0 0 -3.6402 -0.0882 -2.2633 N 0 0 -3.6932 0.4975 -1.0879 C 0 0 -2.6025 0.2007 -0.3075 N 0 0 -2.4647 -1.8425 -4.4540 N 0 0 0.9726 2.1803 -2.8219 P 0 0 1.5209 0.9248 -1.9666 O 0 0 3.0270 0.4905 -1.5782 P 0 0 3.5473 1.6608 -0.6001 O 0 0 3.0569 2.1753 0.8475 P 0 0 -0.6094 1.6716 2.1425 C 0 0 3 0 0 0 -1.4177 1.7744 0.9598 O 0 0 -0.5237 0.1791 2.4037 C 0 0 3 0 0 0 -2.4049 0.7205 1.0281 C 0 0 3 0 0 0 -1.9631 -0.2333 2.1481 C 0 0 3 0 0 0 0.7166 2.3948 1.9708 C 0 0 1.4748 1.8367 0.9070 O 0 0 3.7106 1.1056 1.8695 O 0 0 3.4178 3.6039 1.1388 O 0 0 2.8198 -0.7743 -0.5940 O 0 0 3.9167 0.2199 -2.7563 O 0 0 -0.6289 2.0937 -2.6258 O 0 0 1.4259 2.2227 -4.2510 O 0 0 1.3815 3.4645 -1.9297 O 0 0 -2.0931 -1.6030 1.8302 O 0 0 -0.1271 -0.0824 3.7361 O 0 0 0.7914 -2.4573 -1.4841 H 0 0 -4.4901 1.1447 -0.7468 H 0 0 -2.0082 -2.4439 -5.1259 H 0 0 -3.3463 -1.4069 -4.6891 H 0 0 -1.1498 2.1696 2.9597 H 0 0 0.1680 -0.3292 1.7247 H 0 0 -3.3480 1.1935 1.3309 H 0 0 -2.5710 -0.0519 3.0439 H 0 0 1.2978 2.3433 2.8979 H 0 0 0.5378 3.4466 1.7252 H 0 0 3.5417 0.1499 1.7300 H 0 0 2.2150 -0.6841 0.1727 H 0 0 -1.2034 2.7049 -3.1339 H 0 0 2.3103 3.7792 -1.9490 H 0 0 -1.7163 -2.1126 2.5674 H 0 0 -0.1882 -1.0423 3.8774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 185 > 5.79467 > -9.56843 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.5030 -2.2756 -1.7121 N 0 0 5.4998 -2.0092 -2.5817 C 0 0 6.1975 -2.4579 -0.3946 C 0 0 4.1808 -1.8914 -2.3355 N 0 0 4.8459 -2.3558 -0.0317 C 0 0 3.9256 -2.0796 -1.0316 C 0 0 4.2153 -2.4780 1.1833 N 0 0 2.9394 -2.2778 0.9291 C 0 0 2.7120 -2.0369 -0.3991 N 0 0 7.1874 -2.7299 0.5309 N 0 0 -3.4931 4.7053 0.5804 P 0 0 -4.1147 3.8822 1.8239 O 0 0 -5.1552 2.6491 1.8879 P 0 0 -4.2957 1.3869 1.3682 O 0 0 -2.9793 0.6530 1.9442 P 0 0 -0.8057 -1.4962 -0.4555 C 0 0 3 0 0 0 0.3681 -2.3053 -0.2549 O 0 0 -0.3939 -0.2958 -1.3177 C 0 0 3 0 0 0 1.4420 -1.7623 -1.0378 C 0 0 3 0 0 0 1.1208 -0.2855 -1.2415 C 0 0 3 0 0 0 -1.3544 -1.1165 0.9144 C 0 0 -2.5330 -0.3435 0.7532 O 0 0 -1.8505 1.8112 1.9209 O 0 0 -3.1671 -0.0051 3.2805 O 0 0 -5.3095 2.3801 3.4747 O 0 0 -6.4485 2.8814 1.1635 O 0 0 -4.7975 5.2612 -0.1950 O 0 0 -2.4931 5.7525 0.9727 O 0 0 -2.9294 3.5539 -0.4037 O 0 0 1.5331 0.5107 -0.1363 O 0 0 -0.7996 -0.5189 -2.6675 O 0 0 5.8006 -1.8728 -3.6149 H 0 0 2.1481 -2.2917 1.6661 H 0 0 8.1497 -2.7953 0.2283 H 0 0 6.9595 -2.8656 1.5066 H 0 0 -1.5506 -2.1064 -0.9806 H 0 0 -0.8498 0.6434 -0.9910 H 0 0 1.4317 -2.3003 -1.9938 H 0 0 1.6031 0.1116 -2.1399 H 0 0 -0.6132 -0.5656 1.5017 H 0 0 -1.6012 -2.0181 1.4858 H 0 0 -1.6745 2.2829 1.0792 H 0 0 -5.9773 1.7308 3.7818 H 0 0 -4.6753 5.8907 -0.9370 H 0 0 -2.4056 3.8172 -1.1901 H 0 0 1.2294 0.0876 0.6830 H 0 0 -0.4361 -1.3707 -2.9628 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 186 > 5.80966 > -9.55344 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1650 2.6390 -3.4968 N 0 0 -2.2146 1.3307 -3.1510 C 0 0 -1.1238 3.3959 -3.0456 C 0 0 -1.3531 0.6261 -2.3922 N 0 0 -0.1663 2.7532 -2.2451 C 0 0 -0.3453 1.4041 -1.9690 C 0 0 0.9777 3.2228 -1.6471 N 0 0 1.4850 2.1839 -1.0204 C 0 0 0.7200 1.0570 -1.1830 N 0 0 -1.0275 4.7367 -3.3695 N 0 0 -1.9269 -5.4692 -4.3770 P 0 0 -2.4064 -6.5872 -3.3168 O 0 0 -1.8278 -7.0113 -1.8719 P 0 0 -2.8197 -6.3066 -0.8135 O 0 0 -3.1788 -4.7723 -0.4728 P 0 0 -0.2458 -2.1612 -0.3749 C 0 0 3 0 0 0 -0.1550 -0.7786 -0.0030 O 0 0 0.4204 -2.2492 -1.7381 C 0 0 3 0 0 0 1.0361 -0.2348 -0.6079 C 0 0 3 0 0 0 1.5869 -1.2982 -1.5628 C 0 0 3 0 0 0 -1.6970 -2.6165 -0.3585 C 0 0 -1.7559 -4.0142 -0.5984 O 0 0 -4.0005 -4.2774 -1.7742 O 0 0 -3.8960 -4.5719 0.8305 O 0 0 -2.2442 -8.5704 -1.7568 O 0 0 -0.3685 -6.7406 -1.6533 O 0 0 -0.5092 -6.0340 -4.9097 O 0 0 -1.8794 -4.0679 -3.8432 O 0 0 -2.9104 -5.6685 -5.6431 O 0 0 2.0253 -0.7936 -2.8095 O 0 0 0.8570 -3.5660 -2.0181 O 0 0 -3.0630 0.7770 -3.5380 H 0 0 2.3968 2.1870 -0.4385 H 0 0 -0.2543 5.2945 -3.0332 H 0 0 -1.7383 5.1640 -3.9478 H 0 0 0.3190 -2.7541 0.3573 H 0 0 -0.2426 -1.9219 -2.5464 H 0 0 1.7528 -0.0612 0.2039 H 0 0 2.4323 -1.8226 -1.1002 H 0 0 -2.1463 -2.3931 0.6156 H 0 0 -2.2853 -2.0878 -1.1163 H 0 0 -4.9406 -4.5413 -1.8671 H 0 0 -1.7033 -9.2416 -2.2250 H 0 0 -0.4695 -6.9417 -5.2789 H 0 0 -2.8680 -5.0244 -6.3818 H 0 0 2.7494 -0.1687 -2.6338 H 0 0 1.3576 -3.5353 -2.8511 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 187 > 5.85019 > -9.51291 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.7963 -1.4985 -0.7379 N 0 0 -6.0108 -2.1304 0.1663 C 0 0 -6.3386 -0.3487 -1.3133 C 0 0 -4.7877 -1.7814 0.6094 N 0 0 -5.0700 0.1025 -0.9188 C 0 0 -4.3791 -0.6465 0.0215 C 0 0 -4.3308 1.1958 -1.3007 N 0 0 -3.2128 1.1121 -0.6106 C 0 0 -3.1953 0.0171 0.2100 N 0 0 -7.1015 0.3306 -2.2443 N 0 0 5.7134 -1.3317 -1.9193 P 0 0 6.0896 0.2064 -1.6045 O 0 0 5.1547 1.4835 -1.2871 P 0 0 4.5055 1.1574 0.1523 O 0 0 3.2974 1.8567 0.9598 P 0 0 0.0344 0.4707 1.0499 C 0 0 3 0 0 0 -1.3186 0.7315 1.4576 O 0 0 -0.0650 -0.5934 -0.0333 C 0 0 3 0 0 0 -2.1317 -0.4086 1.1059 C 0 0 3 0 0 0 -1.2046 -1.4487 0.4814 C 0 0 3 0 0 0 0.6950 1.7641 0.5940 C 0 0 1.9899 1.4964 0.0847 O 0 0 3.1639 0.9330 2.2804 O 0 0 3.4969 3.3183 1.2368 O 0 0 6.2146 2.6608 -0.9668 O 0 0 4.1631 1.8137 -2.3644 O 0 0 4.7653 -1.7679 -0.6837 O 0 0 6.8925 -2.2356 -2.1334 O 0 0 4.6891 -1.2672 -3.1671 O 0 0 -0.7339 -2.3217 1.5068 O 0 0 1.1401 -1.3115 -0.1962 O 0 0 -6.4241 -3.0395 0.5897 H 0 0 -2.3926 1.8138 -0.6722 H 0 0 -8.0106 -0.0277 -2.5030 H 0 0 -6.7589 1.1814 -2.6698 H 0 0 0.5838 0.0754 1.9133 H 0 0 -0.3408 -0.1386 -0.9926 H 0 0 -2.6078 -0.7637 2.0270 H 0 0 -1.6578 -2.0669 -0.2995 H 0 0 0.7405 2.4842 1.4190 H 0 0 0.1073 2.2401 -0.1983 H 0 0 3.0585 -0.0360 2.1704 H 0 0 6.8921 2.5123 -0.2734 H 0 0 3.9615 -1.2388 -0.4929 H 0 0 5.0505 -1.1510 -4.0715 H 0 0 -1.5012 -2.8182 1.8395 H 0 0 0.9638 -2.0398 -0.8159 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 188 > 5.88615 > -9.47695 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.6121 0.4414 3.5051 N 0 0 -5.4709 0.1379 4.1677 C 0 0 -6.5206 1.0425 2.2834 C 0 0 -4.1956 0.3478 3.7884 N 0 0 -5.2310 1.3061 1.7952 C 0 0 -4.1508 0.9380 2.5837 C 0 0 -4.7988 1.8905 0.6288 N 0 0 -3.4847 1.8804 0.7064 C 0 0 -3.0424 1.3085 1.8690 N 0 0 -7.6577 1.3732 1.5702 N 0 0 -0.0986 -2.5942 -4.0853 P 0 0 0.6394 -1.5780 -3.0741 O 0 0 0.3649 -1.2284 -1.5230 P 0 0 1.3882 -0.0249 -1.1906 O 0 0 1.5214 1.4643 -1.8011 P 0 0 0.3781 1.6815 1.2606 C 0 0 3 0 0 0 -0.8363 0.9070 1.1387 O 0 0 0.3900 2.2281 2.6854 C 0 0 3 0 0 0 -1.6647 1.1354 2.2929 C 0 0 3 0 0 0 -1.0880 2.3512 3.0008 C 0 0 3 0 0 0 0.3579 2.7889 0.2088 C 0 0 0.3042 2.2849 -1.1221 O 0 0 2.8604 2.0467 -1.1060 O 0 0 1.5315 1.5174 -3.3016 O 0 0 -1.0858 -0.5151 -1.5425 O 0 0 0.4662 -2.4024 -0.5933 O 0 0 -1.5443 -1.9140 -4.3334 O 0 0 -0.1607 -4.0195 -3.6187 O 0 0 0.6550 -2.3880 -5.4995 O 0 0 -1.3605 2.3329 4.3874 O 0 0 1.0143 1.2777 3.5489 O 0 0 -5.6029 -0.3379 5.1336 H 0 0 -2.8136 2.2714 -0.0459 H 0 0 -8.5684 1.1667 1.9573 H 0 0 -7.5864 1.8152 0.6636 H 0 0 1.2158 1.0000 1.0898 H 0 0 0.9349 3.1697 2.7971 H 0 0 -1.6261 0.2337 2.9160 H 0 0 -1.4896 3.2800 2.5777 H 0 0 1.2334 3.4388 0.3069 H 0 0 -0.5303 3.4173 0.3297 H 0 0 3.7332 1.7884 -1.4713 H 0 0 -1.2272 0.2589 -2.1280 H 0 0 -1.5827 -0.9890 -4.6572 H 0 0 1.5168 -2.8329 -5.6456 H 0 0 -0.8608 3.0620 4.7923 H 0 0 0.5958 0.4114 3.4120 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 189 > 5.92821 > -9.43489 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2189 4.0253 2.5312 N 0 0 -0.0054 2.7495 2.1398 C 0 0 1.2497 4.7126 1.9605 C 0 0 0.6645 2.0197 1.2287 N 0 0 2.0143 4.0371 0.9961 C 0 0 1.6686 2.7278 0.6908 C 0 0 3.0963 4.4388 0.2511 N 0 0 3.4010 3.3989 -0.4945 C 0 0 2.5659 2.3344 -0.2654 N 0 0 1.5165 6.0191 2.3244 N 0 0 -3.0864 -5.5369 -2.5547 P 0 0 -3.8552 -4.7061 -1.4068 O 0 0 -3.4011 -3.5371 -0.3917 P 0 0 -2.0899 -4.1441 0.3288 O 0 0 -0.9350 -3.4639 1.2283 P 0 0 1.5015 -0.9097 -0.4783 C 0 0 3 0 0 0 2.5003 -0.0018 0.0110 O 0 0 0.6217 -0.0935 -1.4131 C 0 0 3 0 0 0 2.6598 1.0590 -0.9518 C 0 0 3 0 0 0 1.6420 0.8146 -2.0669 C 0 0 3 0 0 0 0.7578 -1.5406 0.6897 C 0 0 -0.2309 -2.4321 0.2014 O 0 0 -1.7572 -2.5058 2.2391 O 0 0 -0.0010 -4.4325 1.8927 O 0 0 -2.8091 -2.3904 -1.3649 O 0 0 -4.4706 -3.0675 0.5502 O 0 0 -2.4466 -4.4017 -3.5116 O 0 0 -3.9411 -6.5326 -3.2841 O 0 0 -1.7966 -6.1819 -1.8264 O 0 0 1.0610 2.0022 -2.5689 O 0 0 -0.0239 -0.9211 -2.3636 O 0 0 -0.8359 2.2494 2.6263 H 0 0 4.2070 3.3584 -1.2148 H 0 0 2.2790 6.5281 1.8982 H 0 0 0.9421 6.4704 3.0231 H 0 0 2.0064 -1.7053 -1.0429 H 0 0 -0.1418 0.4794 -0.8762 H 0 0 3.6788 0.9833 -1.3498 H 0 0 2.1262 0.2997 -2.9061 H 0 0 1.4624 -2.0807 1.3321 H 0 0 0.2783 -0.7760 1.3095 H 0 0 -2.2117 -2.9104 3.0085 H 0 0 -3.4356 -1.8033 -1.8390 H 0 0 -1.8597 -3.7234 -3.1144 H 0 0 -1.9097 -7.0042 -1.3038 H 0 0 0.3751 1.7461 -3.2085 H 0 0 -0.5013 -0.3408 -2.9805 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 190 > 5.95251 > -9.41059 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9067 -2.2833 2.7244 N 0 0 -2.4060 -2.0613 1.4869 C 0 0 -2.1222 -2.0098 3.8059 C 0 0 -1.1933 -1.5894 1.1422 N 0 0 -0.8348 -1.5100 3.5535 C 0 0 -0.4528 -1.3309 2.2307 C 0 0 0.1787 -1.1420 4.4045 N 0 0 1.1561 -0.7451 3.6191 C 0 0 0.8223 -0.8367 2.2914 N 0 0 -2.5885 -2.2201 5.0902 N 0 0 0.8832 4.2141 -2.0135 P 0 0 -0.6840 4.4845 -2.2807 O 0 0 -1.9737 3.5333 -2.4638 P 0 0 -1.5292 2.4880 -3.6110 O 0 0 -1.2668 0.8964 -3.6116 P 0 0 1.3369 -0.5969 -1.0966 C 0 0 3 0 0 0 0.9342 0.0727 0.1126 O 0 0 1.8118 -1.9639 -0.6372 C 0 0 3 0 0 0 1.7103 -0.4642 1.2032 C 0 0 3 0 0 0 2.5335 -1.6288 0.6534 C 0 0 3 0 0 0 0.1711 -0.6597 -2.0707 C 0 0 -0.1615 0.6681 -2.4563 O 0 0 -2.6293 0.2884 -2.9858 O 0 0 -0.8992 0.3349 -4.9549 O 0 0 -1.9980 2.6533 -1.1074 O 0 0 -3.2549 4.2592 -2.7534 O 0 0 0.8940 3.2080 -0.7487 O 0 0 1.7106 5.4520 -1.8270 O 0 0 1.3393 3.2724 -3.2445 O 0 0 3.8516 -1.1646 0.3639 O 0 0 2.6303 -2.6109 -1.5883 O 0 0 -3.0725 -2.2951 0.6638 H 0 0 2.1207 -0.3839 3.9498 H 0 0 -3.5231 -2.5796 5.2289 H 0 0 -2.0062 -2.0121 5.8902 H 0 0 2.1515 -0.0119 -1.5430 H 0 0 0.9562 -2.6136 -0.4185 H 0 0 2.3444 0.3500 1.5730 H 0 0 2.6246 -2.4882 1.3246 H 0 0 -0.7102 -1.1099 -1.6035 H 0 0 0.4397 -1.2348 -2.9620 H 0 0 -2.9375 0.6148 -2.1136 H 0 0 -2.3551 3.0576 -0.2883 H 0 0 1.7512 2.9835 -0.3287 H 0 0 1.5162 3.6864 -4.1158 H 0 0 4.2690 -0.9305 1.2106 H 0 0 3.4093 -2.0497 -1.7434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 191 > 5.95385 > -9.40925 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3762 0.1708 3.4671 N 0 0 -1.4804 -0.2615 2.1890 C 0 0 -0.2064 -0.0408 4.1345 C 0 0 -0.5605 -0.8918 1.4338 N 0 0 0.8152 -0.7073 3.4398 C 0 0 0.5694 -1.0911 2.1283 C 0 0 2.0800 -1.0791 3.8246 N 0 0 2.5909 -1.6837 2.7744 C 0 0 1.7144 -1.7195 1.7199 N 0 0 -0.0499 0.3824 5.4409 N 0 0 -3.2647 4.5105 -2.1442 P 0 0 -3.3556 2.9970 -1.5993 O 0 0 -2.2575 1.9223 -1.1115 P 0 0 -0.9840 2.1622 -2.0688 O 0 0 0.4887 1.5056 -2.0859 P 0 0 1.6523 -1.9139 -1.7999 C 0 0 3 0 0 0 2.0275 -1.2878 -0.5620 O 0 0 0.5451 -2.8866 -1.4064 C 0 0 3 0 0 0 2.0018 -2.3226 0.4348 C 0 0 3 0 0 0 1.0066 -3.3882 -0.0439 C 0 0 3 0 0 0 1.3432 -0.8590 -2.8528 C 0 0 0.2405 -0.0387 -2.4928 O 0 0 1.1529 2.1605 -3.4083 O 0 0 1.2767 1.7155 -0.8256 O 0 0 -1.7720 2.4911 0.3213 O 0 0 -2.7545 0.5063 -1.0789 O 0 0 -2.2245 5.2453 -1.1487 O 0 0 -4.5851 5.2132 -2.2743 O 0 0 -2.4375 4.4088 -3.5289 O 0 0 1.6938 -4.6256 -0.2126 O 0 0 -0.7132 -2.2421 -1.2705 O 0 0 -2.4356 -0.0742 1.7113 H 0 0 3.5828 -2.1120 2.7203 H 0 0 -0.8111 0.8559 5.9079 H 0 0 0.8183 0.2235 5.9340 H 0 0 2.5264 -2.4860 -2.1403 H 0 0 0.4333 -3.6831 -2.1484 H 0 0 3.0163 -2.7376 0.4930 H 0 0 0.1770 -3.5620 0.6488 H 0 0 1.0986 -1.3409 -3.8045 H 0 0 2.2263 -0.2305 -3.0119 H 0 0 0.6792 2.0816 -4.2636 H 0 0 -1.4329 3.4084 0.3858 H 0 0 -1.3089 4.9008 -1.0812 H 0 0 -2.9090 4.1300 -4.3424 H 0 0 2.0147 -4.9010 0.6633 H 0 0 -0.5964 -1.4723 -0.6879 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 192 > 5.9772 > -9.3859 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6231 -3.8282 0.1339 N 0 0 -2.6398 -3.2204 0.8380 C 0 0 -4.2650 -3.1195 -0.8391 C 0 0 -2.1741 -1.9630 0.7190 N 0 0 -3.8535 -1.7926 -1.0417 C 0 0 -2.8285 -1.2994 -0.2460 C 0 0 -4.2892 -0.8319 -1.9220 N 0 0 -3.5443 0.2226 -1.6709 C 0 0 -2.6394 -0.0106 -0.6667 N 0 0 -5.2743 -3.6957 -1.5878 N 0 0 5.2169 1.7679 -2.3636 P 0 0 4.0304 0.6819 -2.2510 O 0 0 2.5307 0.7756 -1.6646 P 0 0 2.7088 1.2770 -0.1414 O 0 0 3.1271 0.4934 1.2073 P 0 0 -0.0408 0.7630 1.4508 C 0 0 3 0 0 0 -0.4491 0.3105 0.1499 O 0 0 -1.3412 1.0823 2.1666 C 0 0 3 0 0 0 -1.6854 0.9722 -0.1844 C 0 0 3 0 0 0 -2.1515 1.7300 1.0595 C 0 0 3 0 0 0 0.7900 -0.3066 2.1459 C 0 0 1.9739 -0.6189 1.4179 O 0 0 4.4075 -0.3846 0.7520 O 0 0 3.3846 1.3829 2.3892 O 0 0 1.9056 2.0642 -2.4145 O 0 0 1.7261 -0.4813 -1.8268 O 0 0 5.6129 2.0811 -0.8279 O 0 0 4.8864 2.9881 -3.1728 O 0 0 6.4866 0.9308 -2.9084 O 0 0 -1.7818 3.1020 0.9264 O 0 0 -1.1397 1.9215 3.2834 O 0 0 -2.1638 -3.8289 1.5994 H 0 0 -3.6123 1.1750 -2.1794 H 0 0 -5.5386 -4.6563 -1.4167 H 0 0 -5.7449 -3.1678 -2.3104 H 0 0 0.5600 1.6701 1.3174 H 0 0 -1.8343 0.1612 2.4990 H 0 0 -1.4697 1.6476 -1.0209 H 0 0 -3.2292 1.6941 1.2461 H 0 0 0.2229 -1.2395 2.2257 H 0 0 1.0695 0.0061 3.1571 H 0 0 4.3214 -0.9858 -0.0180 H 0 0 2.3843 2.9190 -2.3672 H 0 0 5.8566 1.3351 -0.2394 H 0 0 6.5458 0.7310 -3.8668 H 0 0 -2.2990 3.4727 0.1909 H 0 0 -2.0162 2.1842 3.6121 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 193 > 5.98983 > -9.37327 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3618 1.1462 6.2322 N 0 0 -2.1998 0.8386 5.6121 C 0 0 -4.4784 1.3310 5.4719 C 0 0 -1.9646 0.6835 4.2965 N 0 0 -4.3407 1.1810 4.0830 C 0 0 -3.0856 0.8629 3.5818 C 0 0 -5.2544 1.2979 3.0650 N 0 0 -4.5718 1.0588 1.9672 C 0 0 -3.2515 0.7815 2.2250 N 0 0 -5.6883 1.6522 6.0579 N 0 0 -1.0421 4.3936 3.3802 P 0 0 0.1788 3.3879 3.6959 O 0 0 1.1339 3.2546 4.9897 P 0 0 2.1818 2.0859 4.6266 O 0 0 2.9641 1.6537 3.2851 P 0 0 -0.0207 -0.0983 1.4518 C 0 0 3 0 0 0 -0.9746 0.9734 1.6253 O 0 0 -0.8395 -1.3834 1.4985 C 0 0 3 0 0 0 -2.2686 0.5129 1.1907 C 0 0 3 0 0 0 -2.0939 -0.9470 0.7687 C 0 0 3 0 0 0 1.0686 0.0296 2.5038 C 0 0 1.8128 1.2149 2.2378 O 0 0 3.5004 3.0485 2.6677 O 0 0 4.0372 0.6242 3.4947 O 0 0 2.0277 4.6011 4.9516 O 0 0 0.4046 3.0472 6.2853 O 0 0 -0.3426 5.8506 3.3308 O 0 0 -2.2008 4.3029 4.3297 O 0 0 -1.4208 4.1164 1.8350 O 0 0 -3.2020 -1.7826 1.0199 O 0 0 -1.1569 -1.7614 2.8308 O 0 0 -1.3444 0.6984 6.2637 H 0 0 -4.9742 1.0700 0.9632 H 0 0 -5.7456 1.7535 7.0620 H 0 0 -6.5144 1.7909 5.4921 H 0 0 0.4079 0.0404 0.4507 H 0 0 -0.3434 -2.2303 1.0148 H 0 0 -2.5549 1.1233 0.3255 H 0 0 -1.8877 -0.9741 -0.3095 H 0 0 1.7492 -0.8263 2.4633 H 0 0 0.6465 0.1115 3.5096 H 0 0 2.8488 3.7371 2.4175 H 0 0 2.5403 4.8178 4.1450 H 0 0 0.4133 5.9923 2.7222 H 0 0 -1.9873 3.3468 1.6162 H 0 0 -3.9547 -1.4311 0.5147 H 0 0 -0.3407 -2.0864 3.2471 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 194 > 6.03021 > -9.33289 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1692 -2.5604 1.6576 N 0 0 -3.8401 -2.3061 1.6843 C 0 0 -5.9631 -1.8052 0.8454 C 0 0 -3.1467 -1.3771 0.9994 N 0 0 -5.3349 -0.8054 0.0859 C 0 0 -3.9604 -0.6559 0.2136 C 0 0 -5.8407 0.1066 -0.8081 N 0 0 -4.7986 0.7981 -1.2149 C 0 0 -3.6336 0.3753 -0.6257 N 0 0 -7.3266 -2.0253 0.7836 N 0 0 6.8107 1.2681 -1.8827 P 0 0 5.4038 0.7254 -1.3110 O 0 0 4.2474 -0.1611 -2.0037 P 0 0 3.0825 -0.2544 -0.8916 O 0 0 3.0553 -0.9649 0.5578 P 0 0 -0.2350 0.2120 -0.1873 C 0 0 3 0 0 0 -1.3607 -0.0909 -1.0258 O 0 0 -0.7836 1.0758 0.9374 C 0 0 3 0 0 0 -2.3315 0.9645 -0.8763 C 0 0 3 0 0 0 -1.8019 1.9178 0.1967 C 0 0 3 0 0 0 0.4279 -1.0766 0.2789 C 0 0 1.5451 -0.7838 1.1039 O 0 0 3.1779 -2.5417 0.2188 O 0 0 4.1102 -0.4659 1.5037 O 0 0 3.6222 0.8314 -3.1160 O 0 0 4.7081 -1.4849 -2.5404 O 0 0 7.4979 1.9649 -0.5956 O 0 0 6.7052 2.1635 -3.0827 O 0 0 7.7067 -0.0566 -2.1100 O 0 0 -2.8103 2.4172 1.0536 O 0 0 0.2336 1.8734 1.5149 O 0 0 -3.2568 -2.9362 2.3470 H 0 0 -4.8259 1.6121 -1.9267 H 0 0 -7.7414 -2.7549 1.3470 H 0 0 -7.9132 -1.4637 0.1813 H 0 0 0.4881 0.7885 -0.7793 H 0 0 -1.2535 0.4830 1.7296 H 0 0 -2.3940 1.4831 -1.8405 H 0 0 -1.3123 2.7775 -0.2778 H 0 0 0.7227 -1.6826 -0.5845 H 0 0 -0.2732 -1.6876 0.8569 H 0 0 2.5536 -2.9497 -0.4176 H 0 0 3.2972 1.7130 -2.8347 H 0 0 7.6041 1.4396 0.2259 H 0 0 7.5494 -0.6033 -2.9090 H 0 0 -2.3740 2.9455 1.7434 H 0 0 -0.1895 2.4650 2.1601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 195 > 6.05644 > -9.30666 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.2848 -0.9203 -0.6468 N 0 0 5.6269 -0.8457 0.5342 C 0 0 5.5625 -1.1109 -1.7887 C 0 0 4.3036 -0.9335 0.7677 N 0 0 4.1694 -1.2154 -1.6540 C 0 0 3.6313 -1.1173 -0.3793 C 0 0 3.1758 -1.4067 -2.5833 N 0 0 2.0572 -1.4234 -1.8899 C 0 0 2.2780 -1.2500 -0.5496 N 0 0 6.1892 -1.1953 -3.0178 N 0 0 -3.2317 3.2743 3.5728 P 0 0 -3.6293 2.7094 2.1162 O 0 0 -3.2151 3.1676 0.6247 P 0 0 -4.0849 2.1907 -0.3231 O 0 0 -3.9978 0.5978 -0.5758 P 0 0 -1.0267 -1.2912 0.1394 C 0 0 3 0 0 0 0.1467 -0.4621 0.0362 O 0 0 -0.5173 -2.7226 0.1656 C 0 0 3 0 0 0 1.2838 -1.2128 0.5079 C 0 0 3 0 0 0 0.7557 -2.5697 0.9710 C 0 0 3 0 0 0 -1.9624 -1.0055 -1.0251 C 0 0 -2.4395 0.3303 -0.9061 O 0 0 -4.2049 -0.0312 0.9001 O 0 0 -4.9602 0.0854 -1.6080 O 0 0 -3.9490 4.5976 0.4547 O 0 0 -1.7397 3.1779 0.3532 O 0 0 -3.6703 4.8297 3.5262 O 0 0 -3.8180 2.5088 4.7233 O 0 0 -1.6177 3.3412 3.5726 O 0 0 1.6641 -3.6311 0.7575 O 0 0 -1.4373 -3.6043 0.7815 O 0 0 6.2511 -0.6952 1.4083 H 0 0 1.0693 -1.5568 -2.3080 H 0 0 5.6521 -1.3387 -3.8623 H 0 0 7.1956 -1.1160 -3.0726 H 0 0 -1.5237 -1.0272 1.0814 H 0 0 -0.3009 -3.1076 -0.8370 H 0 0 1.7184 -0.6593 1.3476 H 0 0 0.5266 -2.5349 2.0434 H 0 0 -2.8021 -1.7080 -1.0395 H 0 0 -1.4339 -1.0734 -1.9809 H 0 0 -3.6246 0.2730 1.6300 H 0 0 -3.7778 5.1254 -0.3541 H 0 0 -3.3200 5.3997 2.8089 H 0 0 -1.1088 2.5183 3.7334 H 0 0 1.2053 -4.4578 0.9846 H 0 0 -1.6325 -3.2685 1.6728 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 196 > 6.12089 > -9.24221 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1920 -1.2363 -3.4489 N 0 0 -3.3420 -0.0362 -2.8404 C 0 0 -2.5836 -2.2468 -2.7630 C 0 0 -2.9620 0.3336 -1.6024 N 0 0 -2.1508 -1.9642 -1.4585 C 0 0 -2.3661 -0.6868 -0.9652 C 0 0 -1.5210 -2.7413 -0.5188 N 0 0 -1.3535 -1.9535 0.5228 C 0 0 -1.8297 -0.6907 0.2987 N 0 0 -2.4070 -3.4897 -3.3412 N 0 0 1.4103 0.5913 -2.4546 P 0 0 2.5564 1.4596 -1.7309 O 0 0 3.9842 1.1157 -1.0713 P 0 0 3.6762 0.0296 0.0784 O 0 0 3.1387 0.1429 1.5936 P 0 0 -0.2498 2.1623 1.6313 C 0 0 3 0 0 0 -0.9638 1.4558 0.5935 O 0 0 -0.7831 1.6307 2.9577 C 0 0 3 0 0 0 -1.8082 0.4522 1.1910 C 0 0 3 0 0 0 -1.2625 0.2392 2.5979 C 0 0 3 0 0 0 1.2491 1.9597 1.4142 C 0 0 1.5890 0.5837 1.4913 O 0 0 3.0358 -1.4076 2.0467 O 0 0 3.9919 0.9821 2.5004 O 0 0 4.7435 0.2431 -2.2007 O 0 0 4.7591 2.3108 -0.5970 O 0 0 2.0522 0.2025 -3.8862 O 0 0 0.0807 1.2798 -2.5576 O 0 0 1.3761 -0.8158 -1.6634 O 0 0 -2.2449 -0.2336 3.4979 O 0 0 -1.8918 2.4466 3.3399 O 0 0 -3.8331 0.7294 -3.4313 H 0 0 -0.8899 -2.2584 1.4502 H 0 0 -2.7302 -3.6521 -4.2850 H 0 0 -1.9553 -4.2366 -2.8312 H 0 0 -0.4787 3.2276 1.5116 H 0 0 -0.0558 1.6545 3.7742 H 0 0 -2.8356 0.8374 1.2260 H 0 0 -0.4111 -0.4476 2.6191 H 0 0 1.8123 2.5176 2.1690 H 0 0 1.5324 2.3262 0.4251 H 0 0 2.5050 -2.0250 1.4998 H 0 0 4.3457 -0.6037 -2.4934 H 0 0 2.9123 -0.2657 -3.9190 H 0 0 0.9294 -0.8566 -0.7917 H 0 0 -2.5708 -1.0838 3.1571 H 0 0 -2.2967 2.0333 4.1216 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 197 > 6.13055 > -9.23255 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6232 -0.5026 -3.6538 N 0 0 -2.3313 0.6463 -3.0002 C 0 0 -2.8198 -1.6390 -2.9247 C 0 0 -2.1961 0.8504 -1.6760 N 0 0 -2.7010 -1.5332 -1.5303 C 0 0 -2.3914 -0.2915 -0.9975 C 0 0 -2.8355 -2.4642 -0.5306 N 0 0 -2.6106 -1.8041 0.5863 C 0 0 -2.3170 -0.4873 0.3599 N 0 0 -3.1195 -2.8364 -3.5465 N 0 0 1.7251 -0.4609 -2.1463 P 0 0 3.1621 -0.5671 -1.4225 O 0 0 4.4133 0.4470 -1.3364 P 0 0 4.0074 1.5394 -0.2252 O 0 0 3.3545 1.4951 1.2473 P 0 0 0.0287 1.3543 2.1782 C 0 0 3 0 0 0 -0.7478 1.1247 0.9809 O 0 0 -0.9404 1.1757 3.3372 C 0 0 3 0 0 0 -2.0210 0.5472 1.3331 C 0 0 3 0 0 0 -1.8921 0.1278 2.7946 C 0 0 3 0 0 0 1.1789 0.3506 2.1969 C 0 0 2.0280 0.5896 1.0804 O 0 0 4.3510 0.5583 2.1085 O 0 0 3.1164 2.8496 1.8510 O 0 0 5.5646 -0.4401 -0.6303 O 0 0 4.8250 1.0297 -2.6577 O 0 0 1.1860 1.0127 -1.7581 O 0 0 0.7743 -1.5719 -1.8086 O 0 0 2.0588 -0.3293 -3.7215 O 0 0 -3.1299 0.1360 3.4767 O 0 0 -1.6243 2.4125 3.5360 O 0 0 -2.1862 1.5182 -3.6288 H 0 0 -2.6506 -2.2414 1.5740 H 0 0 -3.1923 -2.8716 -4.5541 H 0 0 -3.2609 -3.6779 -3.0043 H 0 0 0.4137 2.3771 2.1128 H 0 0 -0.4650 0.8987 4.2823 H 0 0 -2.7958 1.3146 1.2097 H 0 0 -1.4335 -0.8613 2.9041 H 0 0 0.8157 -0.6767 2.0972 H 0 0 1.7539 0.4252 3.1257 H 0 0 4.4793 -0.3764 1.8455 H 0 0 5.3625 -0.9307 0.1927 H 0 0 1.7445 1.7922 -1.9636 H 0 0 2.2706 -1.1405 -4.2306 H 0 0 -3.7223 -0.4842 3.0191 H 0 0 -2.3256 2.2512 4.1903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 198 > 6.13533 > -9.22777 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4924 -2.4993 6.1816 N 0 0 0.1101 -1.3589 5.7691 C 0 0 -0.9172 -3.3924 5.2413 C 0 0 0.3674 -0.9489 4.5119 N 0 0 -0.6952 -3.0596 3.8961 C 0 0 -0.0672 -1.8539 3.6212 C 0 0 -0.9901 -3.7260 2.7312 N 0 0 -0.5502 -2.9442 1.7681 C 0 0 0.0109 -1.7942 2.2548 N 0 0 -1.5372 -4.5705 5.6126 N 0 0 -2.1772 5.5080 -3.3465 P 0 0 -1.7621 4.0215 -2.8812 O 0 0 -0.5964 3.4969 -1.8976 P 0 0 -0.6887 1.8892 -1.9699 O 0 0 -0.6919 0.8562 -3.2095 P 0 0 0.8652 -0.6621 -0.8321 C 0 0 3 0 0 0 -0.1008 -0.5910 0.2314 O 0 0 2.0311 -1.4431 -0.2489 C 0 0 3 0 0 0 0.5970 -0.7069 1.4898 C 0 0 3 0 0 0 2.0766 -0.9173 1.1724 C 0 0 3 0 0 0 0.2474 -1.3260 -2.0549 C 0 0 -0.8798 -0.5998 -2.5345 O 0 0 -2.1275 1.1221 -3.9063 O 0 0 0.4769 0.9862 -4.1430 O 0 0 0.7659 3.8380 -2.6984 O 0 0 -0.6538 4.0578 -0.5065 O 0 0 -0.9295 5.9947 -4.2522 O 0 0 -2.5299 6.4464 -2.2294 O 0 0 -3.3556 5.2852 -4.4289 O 0 0 2.7383 0.3465 1.2003 O 0 0 3.2347 -1.2477 -0.9603 O 0 0 0.4272 -0.6859 6.5583 H 0 0 -0.6139 -3.1633 0.7111 H 0 0 -1.6775 -4.7739 6.5928 H 0 0 -1.8503 -5.2313 4.9145 H 0 0 1.1676 0.3622 -1.0779 H 0 0 1.8065 -2.5162 -0.2353 H 0 0 0.4146 0.2202 2.0450 H 0 0 2.6074 -1.5856 1.8573 H 0 0 -0.1169 -2.3268 -1.8007 H 0 0 0.9782 -1.4278 -2.8637 H 0 0 -2.9374 1.0608 -3.3564 H 0 0 0.8746 3.5024 -3.6137 H 0 0 -0.6485 5.4378 -5.0091 H 0 0 -4.2638 5.0998 -4.1083 H 0 0 2.7101 0.6680 2.1177 H 0 0 3.4554 -0.3015 -0.9202 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 199 > 6.13706 > -9.22604 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2870 4.0057 -2.0495 N 0 0 0.0621 3.1169 -1.0909 C 0 0 -0.7082 3.5328 -3.2574 C 0 0 0.0549 1.7723 -1.1483 N 0 0 -0.7493 2.1389 -3.4209 C 0 0 -0.3649 1.3441 -2.3490 C 0 0 -1.1149 1.3631 -4.4936 N 0 0 -0.9571 0.1230 -4.0861 C 0 0 -0.5082 0.0548 -2.7902 N 0 0 -1.0749 4.4009 -4.2689 N 0 0 -1.2220 1.4778 3.2476 P 0 0 0.0327 0.4715 3.1395 O 0 0 1.5970 0.6878 3.4741 P 0 0 2.2968 -0.6648 2.9328 O 0 0 1.9506 -2.2168 3.2149 P 0 0 0.4484 -1.1766 0.1580 C 0 0 3 0 0 0 0.8771 -1.0158 -1.2106 O 0 0 -1.0792 -1.1518 0.1368 C 0 0 3 0 0 0 -0.2498 -1.1920 -2.0868 C 0 0 3 0 0 0 -1.3924 -1.7225 -1.2285 C 0 0 3 0 0 0 1.0984 -2.4416 0.7153 C 0 0 0.8356 -2.5921 2.1036 O 0 0 3.2778 -3.0020 2.7258 O 0 0 1.5401 -2.5224 4.6263 O 0 0 2.0679 1.7977 2.3972 O 0 0 1.9039 1.0218 4.9040 O 0 0 -2.5194 0.5569 2.9694 O 0 0 -1.1262 2.6815 2.3550 O 0 0 -1.3373 1.8326 4.8194 O 0 0 -2.6697 -1.3428 -1.6999 O 0 0 -1.6713 -1.9096 1.1723 O 0 0 0.3918 3.5470 -0.1514 H 0 0 -1.1531 -0.7611 -4.6776 H 0 0 -1.0307 5.3986 -4.1123 H 0 0 -1.3864 4.0481 -5.1636 H 0 0 0.8150 -0.3157 0.7228 H 0 0 -1.4510 -0.1243 0.2197 H 0 0 0.0344 -1.9274 -2.8487 H 0 0 -1.3596 -2.8186 -1.1947 H 0 0 2.1777 -2.4199 0.5276 H 0 0 0.7208 -3.3308 0.1990 H 0 0 4.0555 -3.0332 3.3225 H 0 0 1.8418 2.7385 2.5576 H 0 0 -2.6590 -0.2437 3.5183 H 0 0 -1.4133 1.1001 5.4673 H 0 0 -3.3268 -1.6578 -1.0565 H 0 0 -2.6346 -1.8783 1.0458 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 200 > 6.20952 > -9.15358 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5148 0.7484 -2.1275 N 0 0 2.2274 0.5477 -1.7639 C 0 0 4.4457 -0.1848 -1.7770 C 0 0 1.6996 -0.4818 -1.0767 N 0 0 3.9942 -1.3025 -1.0572 C 0 0 2.6425 -1.3776 -0.7510 C 0 0 4.6633 -2.3962 -0.5651 N 0 0 3.7412 -3.1203 0.0308 C 0 0 2.4977 -2.5457 -0.0513 N 0 0 5.7744 -0.0217 -2.1208 N 0 0 -2.1797 4.8813 3.3108 P 0 0 -2.7178 3.6009 2.4866 O 0 0 -2.2262 2.9560 1.0917 P 0 0 -3.2767 1.7647 0.8059 O 0 0 -3.3453 0.6572 -0.3671 P 0 0 -0.7909 -2.0783 0.7118 C 0 0 3 0 0 0 0.5624 -2.0615 1.1915 O 0 0 -0.7429 -2.7539 -0.6510 C 0 0 3 0 0 0 1.2958 -3.1126 0.5323 C 0 0 3 0 0 0 0.3273 -3.8011 -0.4298 C 0 0 3 0 0 0 -1.3374 -0.6601 0.6767 C 0 0 -2.7022 -0.6718 0.2942 O 0 0 -4.9192 0.2887 -0.4299 O 0 0 -2.7519 1.0703 -1.6821 O 0 0 -2.6210 4.0755 -0.0064 O 0 0 -0.7808 2.5523 1.0708 O 0 0 -2.6478 6.1360 2.4066 O 0 0 -0.7181 4.8401 3.6454 O 0 0 -3.1755 4.9412 4.5827 O 0 0 0.9144 -4.2114 -1.6487 O 0 0 -1.9909 -3.3379 -0.9769 O 0 0 1.5289 1.3204 -2.0665 H 0 0 3.9128 -4.0612 0.5361 H 0 0 6.4637 -0.7121 -1.8563 H 0 0 6.0603 0.7987 -2.6377 H 0 0 -1.3953 -2.6771 1.4061 H 0 0 -0.4672 -2.0615 -1.4540 H 0 0 1.6184 -3.8175 1.3076 H 0 0 -0.1138 -4.6868 0.0438 H 0 0 -1.2547 -0.2028 1.6689 H 0 0 -0.7579 -0.0385 -0.0136 H 0 0 -5.5266 0.8921 -0.9086 H 0 0 -3.5466 4.3983 -0.0422 H 0 0 -2.3656 7.0390 2.6655 H 0 0 -2.9958 5.5908 5.2956 H 0 0 1.6131 -4.8533 -1.4347 H 0 0 -1.8731 -3.8316 -1.8062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 201 > 6.23977 > -9.12333 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.2858 0.5156 -3.2398 N 0 0 -3.0107 0.6569 -2.8083 C 0 0 -5.2578 0.2331 -2.3257 C 0 0 -2.5308 0.5568 -1.5545 N 0 0 -4.8593 0.1075 -0.9855 C 0 0 -3.5145 0.2789 -0.6861 C 0 0 -5.5778 -0.1676 0.1523 N 0 0 -4.6912 -0.1656 1.1236 C 0 0 -3.4247 0.1018 0.6685 N 0 0 -6.5748 0.0792 -2.7166 N 0 0 3.5800 -1.8672 -1.5406 P 0 0 3.9993 -0.9408 -0.2890 O 0 0 5.0008 0.3185 -0.1640 P 0 0 4.3435 1.4703 -1.0811 O 0 0 2.9714 2.3120 -0.9791 P 0 0 -0.1002 0.8739 0.9530 C 0 0 3 0 0 0 -1.4572 1.3048 1.1361 O 0 0 -0.1788 -0.6044 0.6057 C 0 0 3 0 0 0 -2.2484 0.1615 1.5157 C 0 0 3 0 0 0 -1.3268 -1.0585 1.4827 C 0 0 3 0 0 0 0.5765 1.7308 -0.1061 C 0 0 1.9168 1.3042 -0.2850 O 0 0 3.2823 3.4007 0.1761 O 0 0 2.5192 2.9079 -2.2811 O 0 0 4.7617 0.8321 1.3503 O 0 0 6.4319 0.0042 -0.4903 O 0 0 2.9759 -0.8252 -2.6193 O 0 0 2.6538 -2.9995 -1.2035 O 0 0 4.9763 -2.3283 -2.2098 O 0 0 -1.9538 -2.2244 0.9849 O 0 0 1.0241 -1.2720 0.9398 O 0 0 -2.2787 0.8809 -3.5768 H 0 0 -4.9048 -0.3515 2.1675 H 0 0 -6.8222 0.1787 -3.6917 H 0 0 -7.2940 -0.1291 -2.0372 H 0 0 0.4342 1.0045 1.9038 H 0 0 -0.3895 -0.7755 -0.4555 H 0 0 -2.5993 0.3384 2.5395 H 0 0 -0.9673 -1.2804 2.4954 H 0 0 0.5537 2.7836 0.1979 H 0 0 0.0509 1.6631 -1.0642 H 0 0 3.5980 3.0911 1.0512 H 0 0 3.8443 1.0038 1.6520 H 0 0 3.5292 -0.0687 -2.9084 H 0 0 5.4737 -3.0704 -1.8051 H 0 0 -1.2768 -2.9195 0.9251 H 0 0 0.8911 -2.2193 0.7658 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 202 > 6.26508 > -9.09802 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.5857 -4.0428 0.5030 N 0 0 4.2442 -4.0098 0.6791 C 0 0 6.1442 -3.2113 -0.4230 C 0 0 3.3317 -3.2457 0.0502 N 0 0 5.2747 -2.3713 -1.1362 C 0 0 3.9181 -2.4446 -0.8515 C 0 0 5.5145 -1.4397 -2.1163 N 0 0 4.3303 -0.9582 -2.4253 C 0 0 3.3278 -1.5342 -1.6866 N 0 0 7.5091 -3.2080 -0.6401 N 0 0 -2.4032 1.7598 -0.4270 P 0 0 -3.5690 1.2995 0.5857 O 0 0 -3.6846 0.1490 1.7082 P 0 0 -2.8099 -1.0900 1.1536 O 0 0 -2.6012 -2.5769 1.7536 P 0 0 0.1428 -1.9071 -0.4861 C 0 0 3 0 0 0 1.3383 -1.1125 -0.5031 O 0 0 0.3392 -2.9717 -1.5531 C 0 0 3 0 0 0 1.9220 -1.2027 -1.8188 C 0 0 3 0 0 0 1.0611 -2.1791 -2.6239 C 0 0 3 0 0 0 -0.1027 -2.4534 0.9109 C 0 0 -1.3298 -3.1677 0.9460 O 0 0 -2.0262 -2.3212 3.2441 O 0 0 -3.8206 -3.4510 1.7048 O 0 0 -2.7934 0.7221 2.9301 O 0 0 -5.0940 -0.2017 2.0883 O 0 0 -2.3452 0.5904 -1.5397 O 0 0 -2.5968 3.1349 -0.9976 O 0 0 -1.0355 1.5647 0.4106 O 0 0 1.7826 -3.0008 -3.5201 O 0 0 -0.9003 -3.4710 -2.0197 O 0 0 3.8531 -4.6910 1.4268 H 0 0 4.1377 -0.1993 -3.1715 H 0 0 7.9222 -2.5936 -1.3288 H 0 0 8.1010 -3.8306 -0.1074 H 0 0 -0.6991 -1.2629 -0.7621 H 0 0 0.9415 -3.8142 -1.1971 H 0 0 1.8689 -0.2022 -2.2646 H 0 0 0.3312 -1.6178 -3.2208 H 0 0 0.6999 -3.1350 1.2112 H 0 0 -0.1018 -1.6362 1.6412 H 0 0 -2.6548 -2.0916 3.9608 H 0 0 -1.8628 0.9804 2.7597 H 0 0 -1.8058 0.7291 -2.3472 H 0 0 -0.8308 0.6838 0.7894 H 0 0 2.3354 -3.6098 -3.0023 H 0 0 -0.7129 -4.0472 -2.7803 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 203 > 6.26675 > -9.09635 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6859 2.1486 4.8607 N 0 0 0.5382 2.4059 4.3423 C 0 0 -1.5798 1.4415 4.1105 C 0 0 1.0348 2.0543 3.1405 N 0 0 -1.1599 1.0274 2.8371 C 0 0 0.1243 1.3642 2.4360 C 0 0 -1.8003 0.3130 1.8539 N 0 0 -0.9242 0.2135 0.8766 C 0 0 0.2569 0.8370 1.1778 N 0 0 -2.8402 1.1511 4.5973 N 0 0 7.3396 -0.1143 -0.8333 P 0 0 7.7883 -0.5364 -2.3233 O 0 0 7.0374 -0.4124 -3.7458 P 0 0 5.5099 -0.8394 -3.4493 O 0 0 4.2564 -1.0547 -4.4438 P 0 0 1.5928 -0.3307 -1.6389 C 0 0 3 0 0 0 1.0703 0.8695 -1.0381 O 0 0 2.0588 -1.2110 -0.4814 C 0 0 3 0 0 0 1.4505 0.9228 0.3507 C 0 0 3 0 0 0 2.4364 -0.2123 0.5943 C 0 0 3 0 0 0 2.6497 0.0499 -2.6719 C 0 0 2.9714 -1.0867 -3.4615 O 0 0 4.1265 0.3579 -5.2213 O 0 0 4.3709 -2.2505 -5.3437 O 0 0 6.9418 1.1838 -3.9857 O 0 0 7.6961 -1.1689 -4.8625 O 0 0 6.2784 -1.2597 -0.4149 O 0 0 6.8210 1.2877 -0.6985 O 0 0 8.6221 -0.4449 0.0917 O 0 0 3.7591 0.2700 0.3790 O 0 0 3.0912 -2.1193 -0.7953 O 0 0 1.2072 2.9710 4.9823 H 0 0 -1.0953 -0.2979 -0.0608 H 0 0 -3.1034 1.4660 5.5210 H 0 0 -3.5006 0.6262 4.0402 H 0 0 0.7693 -0.8333 -2.1606 H 0 0 1.2012 -1.7966 -0.1280 H 0 0 1.8927 1.9102 0.5250 H 0 0 2.4027 -0.6437 1.5996 H 0 0 3.5503 0.4541 -2.1996 H 0 0 2.2565 0.8322 -3.3306 H 0 0 4.7307 0.5413 -5.9720 H 0 0 6.5252 1.7417 -3.2948 H 0 0 6.5517 -2.2004 -0.4643 H 0 0 9.3704 0.1889 0.1082 H 0 0 3.9434 0.9324 1.0667 H 0 0 3.9007 -1.6086 -0.9659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 204 > 6.29321 > -9.06989 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6975 6.0100 0.3725 N 0 0 3.5105 5.1368 -0.2678 C 0 0 1.5818 5.5305 0.9946 C 0 0 3.3826 3.8016 -0.3908 N 0 0 1.3550 4.1472 0.9247 C 0 0 2.2757 3.3720 0.2352 C 0 0 0.3464 3.3632 1.4294 N 0 0 0.6449 2.1376 1.0539 C 0 0 1.8067 2.0874 0.3307 N 0 0 0.7208 6.3819 1.6616 N 0 0 -3.5888 -2.5120 -2.0704 P 0 0 -3.3228 -3.9636 -1.4173 O 0 0 -2.0200 -4.9150 -1.4278 P 0 0 -1.5623 -5.0258 0.1145 O 0 0 -1.0466 -3.9334 1.1851 P 0 0 1.5719 -1.2492 0.0040 C 0 0 3 0 0 0 2.2767 -0.1902 0.6742 O 0 0 0.8625 -0.5992 -1.1765 C 0 0 3 0 0 0 2.4375 0.9112 -0.2437 C 0 0 3 0 0 0 1.8740 0.4498 -1.5865 C 0 0 3 0 0 0 0.6358 -1.9452 0.9805 C 0 0 -0.0068 -3.0331 0.3358 O 0 0 -2.3318 -2.9721 1.3823 O 0 0 -0.5072 -4.5248 2.4549 O 0 0 -2.6361 -6.3797 -1.7299 O 0 0 -0.9365 -4.4953 -2.3778 O 0 0 -5.0314 -2.0691 -1.4941 O 0 0 -3.4827 -2.4804 -3.5674 O 0 0 -2.5567 -1.5380 -1.2997 O 0 0 1.2976 1.4930 -2.3458 O 0 0 0.5955 -1.5159 -2.2208 O 0 0 4.3813 5.5732 -0.7452 H 0 0 0.0559 1.2596 1.2785 H 0 0 0.9188 7.3728 1.6904 H 0 0 -0.1045 6.0217 2.1214 H 0 0 2.3118 -1.9766 -0.3554 H 0 0 -0.0845 -0.1312 -0.8866 H 0 0 3.5096 1.1231 -0.3229 H 0 0 2.6702 -0.0042 -2.1896 H 0 0 1.2020 -2.3163 1.8420 H 0 0 -0.1166 -1.2481 1.3648 H 0 0 -2.3097 -2.2895 2.0863 H 0 0 -3.3467 -6.7227 -1.1472 H 0 0 -5.4584 -1.2636 -1.8559 H 0 0 -2.5715 -1.5104 -0.3196 H 0 0 0.8757 1.0890 -3.1232 H 0 0 1.4318 -1.9397 -2.4777 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 205 > 6.33945 > -9.02365 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4061 -3.6850 0.1036 N 0 0 0.9902 -2.4681 -0.0001 C 0 0 -0.8624 -3.7629 0.6004 C 0 0 0.4872 -1.2628 0.3264 N 0 0 -1.4786 -2.5572 0.9716 C 0 0 -0.7596 -1.3815 0.8070 C 0 0 -2.7212 -2.2944 1.4959 N 0 0 -2.7585 -0.9880 1.6473 C 0 0 -1.5953 -0.3880 1.2402 N 0 0 -1.5007 -4.9826 0.7270 N 0 0 0.1161 7.5688 0.5158 P 0 0 0.9844 7.0159 1.7570 O 0 0 2.3994 6.2436 1.8222 P 0 0 2.2320 4.9940 0.8182 O 0 0 3.2663 3.8528 0.3403 P 0 0 0.2294 2.4635 0.2662 C 0 0 3 0 0 0 -0.7909 1.4622 0.0285 O 0 0 0.1814 2.7611 1.7649 C 0 0 3 0 0 0 -1.3397 1.0386 1.2876 C 0 0 3 0 0 0 -0.3359 1.4606 2.3457 C 0 0 3 0 0 0 1.5693 1.8994 -0.2057 C 0 0 2.4250 2.9308 -0.6841 O 0 0 4.2736 4.6580 -0.6366 O 0 0 3.9513 3.1150 1.4541 O 0 0 3.4126 7.2321 1.0413 O 0 0 2.8390 5.8744 3.2091 O 0 0 -0.4014 6.2299 -0.2276 O 0 0 0.8349 8.5315 -0.3839 O 0 0 -1.2291 8.1600 1.1867 O 0 0 -0.9252 1.6429 3.6169 O 0 0 -0.7653 3.8094 1.9750 O 0 0 1.9984 -2.4655 -0.4002 H 0 0 -3.5939 -0.4266 2.0434 H 0 0 -1.0230 -5.8287 0.4479 H 0 0 -2.4408 -5.0370 1.0950 H 0 0 -0.0374 3.3446 -0.3276 H 0 0 1.1298 3.0777 2.2033 H 0 0 -2.3055 1.5418 1.4217 H 0 0 0.4873 0.7425 2.4383 H 0 0 1.4132 1.2109 -1.0431 H 0 0 2.0788 1.3279 0.5773 H 0 0 3.8977 5.1686 -1.3849 H 0 0 3.1884 7.5165 0.1298 H 0 0 -0.8983 5.5634 0.2931 H 0 0 -1.2022 9.0504 1.5970 H 0 0 -1.3046 0.7900 3.8887 H 0 0 -0.8755 3.9083 2.9363 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 206 > 6.36612 > -8.99698 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5522 -5.1197 4.7928 N 0 0 -1.4979 -4.7629 3.8938 C 0 0 0.7166 -4.6483 4.6277 C 0 0 -1.3728 -3.9755 2.8097 N 0 0 0.9530 -3.8167 3.5217 C 0 0 -0.1130 -3.5337 2.6781 C 0 0 2.0946 -3.1885 3.0891 N 0 0 1.7324 -2.5330 2.0086 C 0 0 0.4034 -2.7125 1.7121 N 0 0 1.7176 -4.9811 5.5210 N 0 0 -2.2432 -0.5883 4.7306 P 0 0 -2.3390 0.9212 4.1711 O 0 0 -1.9204 1.5598 2.7497 P 0 0 -2.8174 0.7389 1.6877 O 0 0 -3.2623 1.0909 0.1762 P 0 0 -2.5122 -2.3378 -0.0678 C 0 0 3 0 0 0 -1.6238 -1.7856 0.9294 O 0 0 -1.7173 -3.4440 -0.7519 C 0 0 3 0 0 0 -0.2607 -2.0910 0.5807 C 0 0 3 0 0 0 -0.3041 -2.8997 -0.7147 C 0 0 3 0 0 0 -2.9105 -1.2231 -1.0349 C 0 0 -3.8108 -0.3162 -0.4035 O 0 0 -4.6169 1.9471 0.3983 O 0 0 -2.2158 1.7851 -0.6458 O 0 0 -2.6162 3.0186 2.7820 O 0 0 -0.4498 1.5665 2.4535 O 0 0 -0.6574 -0.8955 4.7420 O 0 0 -3.0778 -1.5795 3.9739 O 0 0 -2.6158 -0.4619 6.2973 O 0 0 0.6767 -3.9080 -0.8273 O 0 0 -1.8244 -4.6334 0.0221 O 0 0 -2.4893 -5.1646 4.0727 H 0 0 2.3822 -1.9181 1.4006 H 0 0 2.6568 -4.6282 5.3974 H 0 0 1.5071 -5.5814 6.3065 H 0 0 -3.3927 -2.7183 0.4611 H 0 0 -2.0661 -3.6776 -1.7621 H 0 0 0.2473 -1.1341 0.4099 H 0 0 -0.1756 -2.2126 -1.5605 H 0 0 -2.0397 -0.6740 -1.4059 H 0 0 -3.4391 -1.6420 -1.8970 H 0 0 -5.0428 2.3677 -0.3786 H 0 0 -2.1878 3.7369 3.2944 H 0 0 -0.0589 -0.2821 5.2189 H 0 0 -2.7329 -1.2814 6.8235 H 0 0 1.5468 -3.4753 -0.7923 H 0 0 -1.2038 -5.2805 -0.3543 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 207 > 6.4321 > -8.931 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7753 -0.3596 -0.6204 N 0 0 5.1022 -0.6937 0.5061 C 0 0 5.0741 -0.2013 -1.7807 C 0 0 3.7817 -0.9051 0.6663 N 0 0 3.6855 -0.3991 -1.7204 C 0 0 3.1306 -0.7385 -0.4953 C 0 0 2.7104 -0.3229 -2.6853 N 0 0 1.5876 -0.6133 -2.0626 C 0 0 1.7879 -0.8723 -0.7334 N 0 0 5.7183 0.1354 -2.9569 N 0 0 -0.8607 2.2340 2.8124 P 0 0 -2.2862 2.0662 2.0776 O 0 0 -3.1390 3.0781 1.1542 P 0 0 -4.3806 2.1909 0.6188 O 0 0 -4.3926 0.6938 0.0056 P 0 0 -1.5171 -1.3127 -0.1453 C 0 0 3 0 0 0 -0.3900 -0.4319 0.0121 O 0 0 -0.9368 -2.6515 -0.5699 C 0 0 3 0 0 0 0.7848 -1.2304 0.2519 C 0 0 3 0 0 0 0.3367 -2.6921 0.2470 C 0 0 3 0 0 0 -2.4940 -0.7258 -1.1537 C 0 0 -2.9418 0.5401 -0.6866 O 0 0 -4.3112 -0.2357 1.3268 O 0 0 -5.5622 0.4005 -0.8880 O 0 0 -3.8222 4.0890 2.2138 O 0 0 -2.3469 3.7495 0.0697 O 0 0 -0.5787 0.7663 3.4278 O 0 0 -0.8028 3.3554 3.8081 O 0 0 0.2095 2.3497 1.6075 O 0 0 1.2836 -3.5870 -0.3021 O 0 0 -1.7908 -3.7289 -0.2332 O 0 0 5.7093 -0.8061 1.3979 H 0 0 0.6110 -0.6500 -2.5250 H 0 0 5.1966 0.2499 -3.8155 H 0 0 6.7212 0.2649 -2.9581 H 0 0 -2.0006 -1.3906 0.8353 H 0 0 -0.7172 -2.7000 -1.6425 H 0 0 1.1761 -0.9503 1.2361 H 0 0 0.1124 -3.0261 1.2679 H 0 0 -3.3482 -1.3896 -1.3201 H 0 0 -2.0004 -0.5509 -2.1148 H 0 0 -3.5977 -0.0696 1.9790 H 0 0 -4.3644 3.7180 2.9421 H 0 0 -0.6029 -0.0106 2.8294 H 0 0 1.1414 2.5703 1.8197 H 0 0 2.0856 -3.5349 0.2456 H 0 0 -2.6238 -3.6075 -0.7195 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 208 > 6.44576 > -8.91734 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7734 2.0409 -1.3710 N 0 0 0.6848 1.2520 -1.2165 C 0 0 2.9985 1.5354 -1.0495 C 0 0 0.6219 -0.0184 -0.7762 N 0 0 3.0417 0.2146 -0.5753 C 0 0 1.8442 -0.4806 -0.4712 C 0 0 4.0946 -0.5704 -0.1725 N 0 0 3.5521 -1.7193 0.1664 C 0 0 2.1897 -1.7191 -0.0005 N 0 0 4.1411 2.3007 -1.1913 N 0 0 -2.2467 -10.1763 -0.8888 P 0 0 -2.5040 -8.9416 0.1177 O 0 0 -3.2899 -7.5472 -0.0880 P 0 0 -2.9586 -6.6912 1.2392 O 0 0 -1.5568 -6.2558 1.9119 P 0 0 -1.0018 -2.8258 0.0044 C 0 0 3 0 0 0 0.0973 -2.4074 0.8411 O 0 0 -0.3836 -3.2218 -1.3320 C 0 0 3 0 0 0 1.3371 -2.8651 0.2675 C 0 0 3 0 0 0 0.9864 -3.7279 -0.9415 C 0 0 3 0 0 0 -1.8030 -3.8985 0.7469 C 0 0 -1.0078 -5.0543 0.9778 O 0 0 -2.0057 -5.5201 3.2808 O 0 0 -0.5770 -7.3759 2.1095 O 0 0 -2.4486 -6.8056 -1.2505 O 0 0 -4.7544 -7.6945 -0.3817 O 0 0 -1.5364 -11.3022 0.0262 O 0 0 -1.4863 -9.8148 -2.1313 O 0 0 -3.7245 -10.7760 -1.1490 O 0 0 1.9194 -3.6207 -2.0000 O 0 0 -1.1192 -4.2043 -2.0309 O 0 0 -0.2636 1.7056 -1.4836 H 0 0 4.0903 -2.5837 0.5308 H 0 0 4.0706 3.2471 -1.5400 H 0 0 5.0478 1.9223 -0.9517 H 0 0 -1.6585 -1.9594 -0.1355 H 0 0 -0.2857 -2.3501 -1.9893 H 0 0 1.8468 -3.4658 1.0299 H 0 0 0.9414 -4.7846 -0.6542 H 0 0 -2.6902 -4.1838 0.1732 H 0 0 -2.1252 -3.5013 1.7147 H 0 0 -2.2452 -6.0696 4.0570 H 0 0 -1.4845 -6.6723 -1.1294 H 0 0 -1.1844 -12.1102 -0.4042 H 0 0 -4.2759 -11.0298 -0.3786 H 0 0 1.5655 -4.1238 -2.7531 H 0 0 -1.9987 -3.8335 -2.2163 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 209 > 6.54272 > -8.82038 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0446 -4.1772 2.1260 N 0 0 0.0691 -3.2763 2.3913 C 0 0 2.0994 -3.7918 1.3505 C 0 0 -0.0271 -1.9960 1.9857 N 0 0 2.0967 -2.4704 0.8780 C 0 0 1.0267 -1.6599 1.2262 C 0 0 2.9929 -1.7761 0.1000 N 0 0 2.4795 -0.5698 -0.0226 C 0 0 1.2819 -0.4542 0.6293 N 0 0 3.1196 -4.6757 1.0536 N 0 0 -2.8828 -2.3467 -0.4811 P 0 0 -2.6864 -0.7853 -0.8328 O 0 0 -2.3800 -0.0431 -2.2323 P 0 0 -2.0295 1.4740 -1.8145 O 0 0 -1.4732 2.7238 -2.6703 P 0 0 0.7306 2.8571 -0.2097 C 0 0 3 0 0 0 0.5669 1.4631 -0.5319 O 0 0 1.4048 2.8276 1.1547 C 0 0 3 0 0 0 0.4231 0.7137 0.6918 C 0 0 3 0 0 0 0.7491 1.6518 1.8521 C 0 0 3 0 0 0 -0.6356 3.5454 -0.2637 C 0 0 -1.0258 3.8516 -1.6025 O 0 0 -0.0765 2.1846 -3.2829 O 0 0 -2.4263 3.2231 -3.7186 O 0 0 -0.9517 -0.6582 -2.6747 O 0 0 -3.4619 -0.1776 -3.2636 O 0 0 -3.3069 -2.3317 1.0790 O 0 0 -1.7012 -3.2196 -0.7883 O 0 0 -4.2465 -2.7758 -1.2325 O 0 0 -0.4600 2.0588 2.4865 O 0 0 1.3069 4.0411 1.8650 O 0 0 -0.7435 -3.6371 3.0123 H 0 0 2.9295 0.2468 -0.5703 H 0 0 3.0858 -5.6181 1.4177 H 0 0 3.8972 -4.3898 0.4745 H 0 0 1.3916 3.3069 -0.9587 H 0 0 2.4687 2.5986 1.0074 H 0 0 -0.6113 0.3541 0.7283 H 0 0 1.3913 1.2167 2.6247 H 0 0 -0.6018 4.5044 0.2606 H 0 0 -1.4267 2.9420 0.1911 H 0 0 0.5995 1.8081 -2.6812 H 0 0 -0.2018 -0.6129 -2.0444 H 0 0 -4.0760 -1.7884 1.3540 H 0 0 -4.2172 -2.9710 -2.1937 H 0 0 -0.8602 1.2671 2.8845 H 0 0 1.6685 3.8904 2.7553 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 210 > 6.55868 > -8.80442 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9005 -3.8647 4.1783 N 0 0 1.9608 -2.5942 4.6419 C 0 0 1.5677 -4.0699 2.8713 C 0 0 1.7301 -1.4443 3.9796 N 0 0 1.3084 -2.9332 2.0911 C 0 0 1.4051 -1.6912 2.7008 C 0 0 0.9593 -2.7966 0.7698 N 0 0 0.8464 -1.4996 0.5783 C 0 0 1.1026 -0.7848 1.7181 N 0 0 1.4930 -5.3483 2.3514 N 0 0 -1.4170 5.2702 2.3266 P 0 0 -2.0457 6.1783 1.1514 O 0 0 -2.3329 5.8965 -0.4105 P 0 0 -1.1453 4.9161 -0.8896 O 0 0 -0.7655 4.3294 -2.3450 P 0 0 0.4762 2.1152 0.1492 C 0 0 3 0 0 0 -0.0335 1.1780 1.1111 O 0 0 1.9555 1.7983 -0.0117 C 0 0 3 0 0 0 1.0724 0.6588 1.8765 C 0 0 3 0 0 0 2.3209 1.4007 1.4027 C 0 0 3 0 0 0 -0.3260 2.0229 -1.1391 C 0 0 0.1183 3.0055 -2.0624 O 0 0 -2.1669 3.7623 -2.9210 O 0 0 -0.1017 5.3269 -3.2505 O 0 0 -3.6275 4.9273 -0.3851 O 0 0 -2.5031 7.1337 -1.2432 O 0 0 -1.9664 5.9676 3.6771 O 0 0 0.0756 5.1266 2.2651 O 0 0 -2.2307 3.8763 2.2604 O 0 0 3.4960 0.6182 1.4640 O 0 0 2.6791 2.9356 -0.4427 O 0 0 2.2313 -2.4907 5.6873 H 0 0 0.5837 -1.0318 -0.3600 H 0 0 1.6856 -6.1413 2.9476 H 0 0 1.2476 -5.4988 1.3823 H 0 0 0.3595 3.1223 0.5641 H 0 0 2.1357 0.9803 -0.7182 H 0 0 0.8717 0.8675 2.9331 H 0 0 2.4798 2.2962 2.0168 H 0 0 -1.3942 2.1366 -0.9250 H 0 0 -0.2090 1.0377 -1.6025 H 0 0 -2.6918 3.1309 -2.3854 H 0 0 -3.5884 4.1007 0.1416 H 0 0 -2.9324 6.1008 3.7826 H 0 0 -1.9290 3.1252 2.8146 H 0 0 4.2178 1.1412 1.0761 H 0 0 3.6219 2.6982 -0.4468 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 211 > 6.5713 > -8.7918 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.1361 -0.5319 -0.7901 N 0 0 4.6541 -1.6294 -1.4198 C 0 0 4.3055 0.1667 0.0369 C 0 0 3.4197 -2.1645 -1.3547 N 0 0 2.9933 -0.3107 0.1767 C 0 0 2.6367 -1.4476 -0.5331 C 0 0 1.9319 0.1471 0.9177 N 0 0 0.9508 -0.6926 0.6642 C 0 0 1.3181 -1.6657 -0.2246 N 0 0 4.7501 1.2942 0.7014 N 0 0 -1.1069 5.0453 1.0741 P 0 0 -2.0357 3.7431 1.2782 O 0 0 -1.6698 2.1782 1.4243 P 0 0 -3.0980 1.4408 1.5557 O 0 0 -3.5109 -0.1121 1.7182 P 0 0 -1.8391 -2.8248 -0.5863 C 0 0 3 0 0 0 -0.6137 -2.9618 0.1576 O 0 0 -1.4834 -2.0018 -1.8148 C 0 0 3 0 0 0 0.4998 -2.7515 -0.7386 C 0 0 3 0 0 0 -0.1035 -2.5379 -2.1290 C 0 0 3 0 0 0 -2.9303 -2.2325 0.2982 C 0 0 -2.6776 -0.8555 0.5496 O 0 0 -2.7497 -0.5577 3.0741 O 0 0 -4.9918 -0.3572 1.7188 O 0 0 -1.1677 1.7712 -0.0576 O 0 0 -0.6973 1.8655 2.5241 O 0 0 -0.0756 5.0227 2.3170 O 0 0 -1.8737 6.3300 0.9441 O 0 0 -0.1759 4.7070 -0.2019 O 0 0 0.6369 -1.6837 -2.9771 O 0 0 -2.3800 -2.2365 -2.8835 O 0 0 5.3577 -2.1454 -2.0642 H 0 0 -0.0370 -0.6369 1.0972 H 0 0 4.1316 1.8104 1.3123 H 0 0 5.7022 1.6078 0.5719 H 0 0 -2.1513 -3.8367 -0.8761 H 0 0 -1.4423 -0.9243 -1.6232 H 0 0 1.1236 -3.6529 -0.7150 H 0 0 -0.1918 -3.5032 -2.6432 H 0 0 -2.9719 -2.7646 1.2544 H 0 0 -3.9036 -2.3113 -0.1967 H 0 0 -2.9299 -1.4454 3.4508 H 0 0 -1.7555 1.9484 -0.8225 H 0 0 0.4669 4.2199 2.4683 H 0 0 0.3708 3.8927 -0.1882 H 0 0 0.5977 -0.7820 -2.6162 H 0 0 -3.2627 -1.9499 -2.5933 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 212 > 6.66788 > -8.69522 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9680 4.0953 -4.3256 N 0 0 -0.8313 4.0100 -2.9811 C 0 0 -1.0357 2.9418 -5.0511 C 0 0 -0.7486 2.9081 -2.2103 N 0 0 -0.9585 1.7339 -4.3405 C 0 0 -0.8214 1.7981 -2.9617 C 0 0 -0.9925 0.4269 -4.7608 N 0 0 -0.8777 -0.2894 -3.6628 C 0 0 -0.7719 0.4930 -2.5436 N 0 0 -1.1740 2.9768 -6.4259 N 0 0 1.2890 2.4479 5.5370 P 0 0 0.7138 1.0004 5.1160 O 0 0 0.8542 0.1541 3.7493 P 0 0 -0.0351 -1.1671 4.0035 O 0 0 -0.2670 -2.5024 3.1272 P 0 0 -0.5219 -2.2707 -0.7786 C 0 0 3 0 0 0 -1.4089 -1.1499 -0.9862 O 0 0 0.8955 -1.7574 -1.0264 C 0 0 3 0 0 0 -0.6333 0.0499 -1.1654 C 0 0 3 0 0 0 0.7848 -0.2820 -0.7181 C 0 0 3 0 0 0 -0.8090 -2.8705 0.5968 C 0 0 -0.5006 -1.9416 1.6279 O 0 0 1.2077 -3.1636 3.0564 O 0 0 -1.3408 -3.4161 3.6415 O 0 0 -0.0214 1.0023 2.6875 O 0 0 2.2682 -0.1122 3.3225 O 0 0 0.4835 3.4781 4.5879 O 0 0 2.7838 2.5643 5.4662 O 0 0 0.6669 2.7176 7.0033 O 0 0 1.7872 0.4712 -1.3715 O 0 0 1.8764 -2.3805 -0.2203 O 0 0 -0.7820 4.9576 -2.4556 H 0 0 -0.8659 -1.3699 -3.6264 H 0 0 -1.2257 3.8678 -6.9005 H 0 0 -1.2226 2.1212 -6.9624 H 0 0 -0.7730 -3.0268 -1.5315 H 0 0 1.1848 -1.9029 -2.0740 H 0 0 -1.0725 0.8287 -0.5322 H 0 0 0.8997 -0.1188 0.3588 H 0 0 -1.8731 -3.1140 0.6846 H 0 0 -0.2292 -3.7882 0.7413 H 0 0 1.5412 -3.6604 3.8336 H 0 0 -0.9545 1.2126 2.9043 H 0 0 -0.4970 3.4524 4.5853 H 0 0 0.9809 3.4920 7.5172 H 0 0 1.6266 1.4085 -1.1680 H 0 0 1.8739 -3.3281 -0.4384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 213 > 6.74386 > -8.61924 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6468 -0.0370 3.6431 N 0 0 -1.5945 -0.4317 2.3497 C 0 0 -0.4801 0.0737 4.3401 C 0 0 -0.5159 -0.7430 1.6064 N 0 0 0.7060 -0.2342 3.6554 C 0 0 0.6094 -0.6237 2.3262 C 0 0 2.0172 -0.2277 4.0643 N 0 0 2.7042 -0.6094 3.0097 C 0 0 1.8975 -0.8592 1.9291 N 0 0 -0.4815 0.4704 5.6644 N 0 0 -4.0409 1.2436 -1.5932 P 0 0 -2.6209 1.7104 -2.1934 O 0 0 -1.3980 2.5448 -1.5549 P 0 0 -0.3537 2.7309 -2.7641 O 0 0 0.3678 1.7563 -3.8251 P 0 0 1.5017 -1.2111 -1.5114 C 0 0 3 0 0 0 1.8841 -0.4077 -0.3806 O 0 0 0.9597 -2.4839 -0.8871 C 0 0 3 0 0 0 2.3751 -1.3057 0.6350 C 0 0 3 0 0 0 1.9452 -2.7234 0.2443 C 0 0 3 0 0 0 0.4918 -0.4620 -2.3655 C 0 0 1.1594 0.6394 -2.9689 O 0 0 -0.8548 0.9724 -4.5372 O 0 0 1.2470 2.4980 -4.7927 O 0 0 -2.0107 4.0303 -1.3686 O 0 0 -0.8182 1.9633 -0.2990 O 0 0 -4.8365 2.6301 -1.3523 O 0 0 -3.9598 0.3618 -0.3820 O 0 0 -4.8177 0.5839 -2.8468 O 0 0 3.0842 -3.4282 -0.2481 O 0 0 0.8768 -3.5565 -1.8011 O 0 0 -2.5516 -0.5099 1.8475 H 0 0 3.7790 -0.7238 2.9705 H 0 0 -1.3584 0.6789 6.1217 H 0 0 0.3844 0.5522 6.1797 H 0 0 2.4054 -1.4059 -2.1044 H 0 0 -0.0392 -2.3076 -0.4748 H 0 0 3.4676 -1.2077 0.6404 H 0 0 1.5171 -3.3169 1.0580 H 0 0 -0.3413 -0.0975 -1.7624 H 0 0 0.1068 -1.1119 -3.1571 H 0 0 -1.5148 0.5064 -3.9814 H 0 0 -2.4090 4.4795 -2.1443 H 0 0 -4.9431 3.2513 -2.1037 H 0 0 -4.5959 -0.3334 -3.1143 H 0 0 3.7054 -3.5285 0.4934 H 0 0 1.7766 -3.7553 -2.1111 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 214 > 6.75516 > -8.60794 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5803 -4.5631 2.0833 N 0 0 1.2977 -3.4472 1.8145 C 0 0 -0.7471 -4.4345 2.3711 C 0 0 0.8831 -2.1666 1.7866 N 0 0 -1.2807 -3.1361 2.3651 C 0 0 -0.4261 -2.0832 2.0703 C 0 0 -2.5511 -2.6734 2.6112 N 0 0 -2.4720 -1.3677 2.4717 C 0 0 -1.2054 -0.9599 2.1425 N 0 0 -1.5197 -5.5439 2.6592 N 0 0 -0.0679 1.3874 -5.5782 P 0 0 -0.3684 0.1928 -4.5393 O 0 0 -0.8536 0.1492 -3.0027 P 0 0 0.3198 0.8846 -2.1763 O 0 0 1.8593 0.4785 -1.9170 P 0 0 1.2107 1.3841 1.2508 C 0 0 3 0 0 0 0.1396 0.5001 0.8588 O 0 0 0.6840 2.1608 2.4596 C 0 0 3 0 0 0 -0.8150 0.4182 1.9322 C 0 0 3 0 0 0 -0.2063 1.1368 3.1358 C 0 0 3 0 0 0 1.6154 2.2518 0.0666 C 0 0 2.4428 1.5453 -0.8530 O 0 0 1.7592 -0.9031 -1.0829 O 0 0 2.6828 0.3580 -3.1677 O 0 0 -2.0708 1.2103 -2.9325 O 0 0 -1.1983 -1.2201 -2.4928 O 0 0 -1.5327 1.9576 -5.9568 O 0 0 0.7503 0.9875 -6.7718 O 0 0 0.5798 2.5745 -4.6946 O 0 0 0.6034 0.2565 3.9068 O 0 0 -0.0847 3.2933 2.0704 O 0 0 2.3471 -3.6077 1.5921 H 0 0 -3.2912 -0.6724 2.5971 H 0 0 -1.0956 -6.4616 2.6619 H 0 0 -2.5013 -5.4463 2.8808 H 0 0 2.0442 0.7368 1.5507 H 0 0 1.5060 2.5116 3.0908 H 0 0 -1.7044 0.9564 1.5810 H 0 0 -0.9788 1.5637 3.7829 H 0 0 2.2100 3.1018 0.4165 H 0 0 0.7459 2.6480 -0.4672 H 0 0 1.2275 -0.9296 -0.2598 H 0 0 -1.8970 2.1468 -3.1655 H 0 0 -2.1351 2.2493 -5.2409 H 0 0 1.5287 2.5212 -4.4522 H 0 0 1.0037 0.7804 4.6215 H 0 0 -0.7662 3.0055 1.4403 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 215 > 6.80535 > -8.55775 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3852 5.0363 -0.0421 N 0 0 1.5135 4.4595 -0.5181 C 0 0 -0.4656 4.2840 0.7136 C 0 0 1.9442 3.1938 -0.3577 N 0 0 -0.1056 2.9471 0.9430 C 0 0 1.0761 2.4853 0.3815 C 0 0 -0.7190 1.9519 1.6618 N 0 0 0.0758 0.9098 1.5476 C 0 0 1.1537 1.1630 0.7394 N 0 0 -1.6268 4.8294 1.2283 N 0 0 -4.0522 -0.4997 0.2238 P 0 0 -3.1995 -1.0396 -1.0357 O 0 0 -1.6536 -0.8348 -1.4558 P 0 0 -0.8385 -1.5606 -0.2673 O 0 0 -0.6512 -3.1156 0.1223 P 0 0 2.5863 -1.9767 -0.0893 C 0 0 3 0 0 0 1.8487 -1.0935 0.7643 O 0 0 2.6475 -1.2658 -1.4338 C 0 0 3 0 0 0 2.2393 0.2479 0.4237 C 0 0 3 0 0 0 2.6624 0.2070 -1.0516 C 0 0 3 0 0 0 2.0069 -3.3878 -0.0385 C 0 0 0.7198 -3.5416 -0.6206 O 0 0 -0.3012 -3.0638 1.7001 O 0 0 -1.8395 -3.9689 -0.2166 O 0 0 -1.4847 -1.8361 -2.7139 O 0 0 -1.2619 0.5876 -1.7274 O 0 0 -3.7204 1.0794 0.3020 O 0 0 -5.5166 -0.8227 0.1553 O 0 0 -3.2893 -1.1153 1.5083 O 0 0 3.9893 0.7096 -1.1731 O 0 0 1.4957 -1.5276 -2.2191 O 0 0 2.1552 5.1046 -1.1084 H 0 0 -0.0877 -0.0463 2.0253 H 0 0 -2.2551 4.2701 1.7890 H 0 0 -1.8506 5.7971 1.0403 H 0 0 3.6012 -2.0200 0.3299 H 0 0 3.5244 -1.5848 -2.0067 H 0 0 3.0712 0.5330 1.0805 H 0 0 2.0176 0.8014 -1.7074 H 0 0 2.6749 -4.0614 -0.5859 H 0 0 1.9711 -3.7467 0.9951 H 0 0 -0.2894 -3.9015 2.2101 H 0 0 -0.6407 -1.8312 -3.2133 H 0 0 -4.2303 1.6413 0.9233 H 0 0 -2.3288 -0.9495 1.6145 H 0 0 3.9732 1.6407 -0.8925 H 0 0 1.5908 -1.0335 -3.0513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 216 > 6.83319 > -8.52991 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8594 -5.1199 2.0586 N 0 0 -1.4875 -4.1715 1.1673 C 0 0 -2.2889 -4.7256 3.2915 C 0 0 -1.4754 -2.8333 1.3173 N 0 0 -2.3134 -3.3461 3.5502 C 0 0 -1.9028 -2.4856 2.5407 C 0 0 -2.6836 -2.6395 4.6686 N 0 0 -2.5005 -1.3769 4.3499 C 0 0 -2.0313 -1.2295 3.0694 N 0 0 -2.6796 -5.6560 4.2365 N 0 0 -5.6325 5.8580 -2.2629 P 0 0 -4.7973 4.5391 -1.8599 O 0 0 -3.6828 4.2658 -0.7267 P 0 0 -3.2255 2.7367 -0.9562 O 0 0 -2.7038 1.9433 -2.2608 P 0 0 -1.1472 0.5877 0.2672 C 0 0 3 0 0 0 -2.1953 0.0463 1.0898 O 0 0 0.1346 0.1904 0.9793 C 0 0 3 0 0 0 -1.7301 0.0510 2.4549 C 0 0 3 0 0 0 -0.2399 0.3978 2.4352 C 0 0 3 0 0 0 -1.2528 0.0379 -1.1476 C 0 0 -2.4797 0.4220 -1.7617 O 0 0 -4.0317 1.8335 -3.1783 O 0 0 -1.5302 2.5727 -2.9542 O 0 0 -2.4061 5.1234 -1.2252 O 0 0 -4.1253 4.5736 0.6744 O 0 0 -6.3498 6.3036 -0.8838 O 0 0 -6.5812 5.6725 -3.4113 O 0 0 -4.5228 7.0084 -2.4955 O 0 0 -0.0836 1.7728 2.7838 O 0 0 1.2505 0.9525 0.5702 O 0 0 -1.1551 -4.5409 0.2031 H 0 0 -2.6880 -0.5325 4.9994 H 0 0 -2.6469 -6.6409 4.0114 H 0 0 -2.9977 -5.3618 5.1500 H 0 0 -1.2606 1.6776 0.2519 H 0 0 0.3576 -0.8680 0.8055 H 0 0 -2.3171 0.8094 2.9871 H 0 0 0.3800 -0.1895 3.1197 H 0 0 -1.2431 -1.0567 -1.1339 H 0 0 -0.4179 0.3759 -1.7696 H 0 0 -4.8437 1.4435 -2.7904 H 0 0 -2.0544 4.9680 -2.1275 H 0 0 -5.7957 6.4543 -0.0885 H 0 0 -4.0373 7.0330 -3.3473 H 0 0 -0.3619 1.8699 3.7106 H 0 0 1.0669 1.8850 0.7760 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 217 > 6.83343 > -8.52967 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.5842 -2.7040 -2.7287 N 0 0 -5.0269 -2.1116 -1.5943 C 0 0 -3.2776 -2.5402 -3.0871 C 0 0 -4.3431 -1.3466 -0.7221 N 0 0 -2.4757 -1.7575 -2.2412 C 0 0 -3.0664 -1.2096 -1.1122 C 0 0 -1.1488 -1.4064 -2.3092 N 0 0 -0.9358 -0.6623 -1.2442 C 0 0 -2.0676 -0.5091 -0.4890 N 0 0 -2.7807 -3.1267 -4.2358 N 0 0 -5.2072 -0.4751 3.8710 P 0 0 -5.1108 0.9526 3.1259 O 0 0 -5.3749 2.4493 3.6715 P 0 0 -4.1765 2.7370 4.7119 O 0 0 -2.6262 3.1434 4.5294 P 0 0 -0.4485 1.4995 1.6771 C 0 0 3 0 0 0 -1.4413 1.4553 0.6327 O 0 0 -0.3286 0.0737 2.2022 C 0 0 3 0 0 0 -2.2028 0.2369 0.7489 C 0 0 3 0 0 0 -1.7212 -0.4802 2.0065 C 0 0 3 0 0 0 -0.8530 2.5740 2.6882 C 0 0 -2.1142 2.2715 3.2701 O 0 0 -2.7046 4.6563 3.9609 O 0 0 -1.8020 2.9981 5.7762 O 0 0 -5.0287 3.3738 2.3908 O 0 0 -6.7505 2.6644 4.2328 O 0 0 -6.7607 -0.5787 4.3084 O 0 0 -4.2384 -0.6666 5.0014 O 0 0 -5.0864 -1.5704 2.6902 O 0 0 -1.7320 -1.8898 1.8880 O 0 0 0.0830 0.0218 3.5538 O 0 0 -6.0727 -2.2761 -1.3581 H 0 0 0.0115 -0.2147 -0.9759 H 0 0 -3.3930 -3.6825 -4.8177 H 0 0 -1.8126 -3.0062 -4.5010 H 0 0 0.5002 1.8072 1.2228 H 0 0 0.3965 -0.4933 1.6062 H 0 0 -3.2567 0.5199 0.8449 H 0 0 -2.3559 -0.2211 2.8594 H 0 0 -0.9487 3.5381 2.1776 H 0 0 -0.0996 2.6690 3.4767 H 0 0 -3.2439 4.8373 3.1622 H 0 0 -4.1695 3.2490 1.9343 H 0 0 -7.4532 -0.4766 3.6217 H 0 0 -4.1997 -1.8048 2.3431 H 0 0 -1.3391 -2.2561 2.6985 H 0 0 0.0598 -0.9093 3.8326 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 218 > 6.88386 > -8.47924 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2037 -3.3164 1.3808 N 0 0 3.1516 -2.1176 0.7546 C 0 0 2.1531 -3.6904 2.1664 C 0 0 2.1744 -1.1924 0.7887 N 0 0 1.0798 -2.7912 2.2701 C 0 0 1.1609 -1.5951 1.5699 C 0 0 -0.1016 -2.8654 2.9667 N 0 0 -0.7272 -1.7405 2.6974 C 0 0 -0.0052 -0.9358 1.8525 N 0 0 2.1586 -4.9056 2.8255 N 0 0 1.3032 6.7638 -0.1508 P 0 0 2.2992 5.9232 -1.0996 O 0 0 2.5338 5.9201 -2.6963 P 0 0 3.4342 4.6099 -2.9728 O 0 0 3.1166 3.0296 -2.8853 P 0 0 0.5278 1.7347 -0.2273 C 0 0 3 0 0 0 -0.1462 0.4849 -0.0182 O 0 0 1.2007 2.0631 1.0963 C 0 0 3 0 0 0 -0.4491 0.3644 1.3861 C 0 0 3 0 0 0 0.1614 1.5799 2.0861 C 0 0 3 0 0 0 1.4899 1.6196 -1.3995 C 0 0 2.0668 2.8880 -1.6650 O 0 0 2.2239 2.7550 -4.2063 O 0 0 4.3373 2.1622 -2.7770 O 0 0 1.0823 5.5374 -3.2968 O 0 0 3.1105 7.1962 -3.2371 O 0 0 1.4239 8.2810 -0.6965 O 0 0 1.5671 6.6237 1.3203 O 0 0 -0.1827 6.3196 -0.6033 O 0 0 0.7215 1.2791 3.3493 O 0 0 1.4370 3.4526 1.2203 O 0 0 4.0132 -1.8709 0.1436 H 0 0 -1.6966 -1.4545 3.0827 H 0 0 2.9509 -5.5251 2.7245 H 0 0 1.3788 -5.1814 3.4069 H 0 0 -0.2264 2.4981 -0.4624 H 0 0 2.1519 1.5353 1.2251 H 0 0 -1.5412 0.3844 1.4832 H 0 0 -0.6071 2.3485 2.2365 H 0 0 0.9551 1.2686 -2.2889 H 0 0 2.2817 0.8926 -1.1902 H 0 0 1.4217 3.2966 -4.3621 H 0 0 0.6201 4.7457 -2.9482 H 0 0 1.2484 8.4608 -1.6447 H 0 0 -0.5456 5.4725 -0.2675 H 0 0 1.1504 2.0862 3.6806 H 0 0 1.7794 3.6132 2.1160 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 219 > 7.01526 > -8.34784 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4605 3.0132 0.0216 N 0 0 -1.0255 1.9489 -0.6910 C 0 0 -0.6101 3.5879 0.9176 C 0 0 0.1710 1.3311 -0.6422 N 0 0 0.6747 3.0333 1.0287 C 0 0 0.9850 1.9349 0.2370 C 0 0 1.7466 3.3882 1.8089 N 0 0 2.6941 2.5344 1.4913 C 0 0 2.2874 1.6353 0.5359 N 0 0 -1.0068 4.6763 1.6716 N 0 0 -5.1796 -0.7529 -0.4855 P 0 0 -3.9966 -1.8001 -0.1465 O 0 0 -2.4194 -1.5853 0.1181 P 0 0 -1.8365 -3.0700 0.3564 O 0 0 -0.3589 -3.5792 0.7615 P 0 0 2.8440 -1.6767 -0.4127 C 0 0 3 0 0 0 2.7021 -0.6667 0.5990 O 0 0 2.4788 -0.9600 -1.6993 C 0 0 3 0 0 0 3.1294 0.5825 0.0126 C 0 0 3 0 0 0 3.2057 0.3606 -1.5054 C 0 0 3 0 0 0 2.0215 -2.9075 -0.0657 C 0 0 0.6290 -2.6237 -0.0970 O 0 0 -0.1789 -3.0343 2.2741 O 0 0 -0.1314 -5.0530 0.5927 O 0 0 -1.8407 -1.1977 -1.3407 O 0 0 -2.0930 -0.6066 1.2080 O 0 0 -5.1032 0.3088 0.7305 O 0 0 -6.5237 -1.3855 -0.6946 O 0 0 -4.6071 0.0760 -1.7491 O 0 0 2.6493 1.4078 -2.2733 O 0 0 2.9560 -1.6666 -2.8279 O 0 0 -1.7405 1.5395 -1.3960 H 0 0 3.6882 2.5171 1.9174 H 0 0 -1.9407 5.0469 1.5607 H 0 0 -0.3734 5.1033 2.3339 H 0 0 3.8998 -1.9814 -0.4309 H 0 0 1.4002 -0.8083 -1.8093 H 0 0 4.1454 0.7696 0.3834 H 0 0 4.2559 0.2621 -1.8087 H 0 0 2.2892 -3.2556 0.9380 H 0 0 2.2182 -3.7123 -0.7810 H 0 0 -0.6131 -3.5205 3.0069 H 0 0 -2.0116 -1.8022 -2.0938 H 0 0 -5.7974 0.9977 0.8036 H 0 0 -5.1935 0.7219 -2.1975 H 0 0 2.6708 1.1330 -3.2055 H 0 0 2.7902 -1.1137 -3.6103 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 220 > 7.05105 > -8.31205 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0862 1.2914 -6.6001 N 0 0 -3.4577 1.6500 -5.3482 C 0 0 -2.0703 0.3927 -6.7503 C 0 0 -2.9541 1.2367 -4.1693 N 0 0 -1.4757 -0.1016 -5.5792 C 0 0 -1.9594 0.3566 -4.3628 C 0 0 -0.4549 -1.0007 -5.3842 N 0 0 -0.3225 -1.0910 -4.0776 C 0 0 -1.2081 -0.2849 -3.4139 N 0 0 -1.6557 -0.0056 -8.0071 N 0 0 -0.6768 0.7832 4.6406 P 0 0 0.8657 0.3651 4.8534 O 0 0 2.0645 -0.0502 3.8594 P 0 0 1.3800 -0.9974 2.7492 O 0 0 1.0200 -2.5705 2.7714 P 0 0 -0.4513 -0.9473 0.0096 C 0 0 3 0 0 0 -0.1338 -0.4809 -1.3161 O 0 0 -1.9777 -1.0753 0.0992 C 0 0 3 0 0 0 -1.3573 -0.1336 -1.9816 C 0 0 3 0 0 0 -2.4421 -0.9938 -1.3431 C 0 0 3 0 0 0 0.3021 -2.2534 0.2443 C 0 0 0.0023 -2.7715 1.5311 O 0 0 2.3864 -3.2809 2.2770 O 0 0 0.4948 -3.0838 4.0805 O 0 0 2.3889 1.3104 3.0492 O 0 0 3.2587 -0.6527 4.5414 O 0 0 -1.3860 -0.5320 4.0259 O 0 0 -1.3468 1.3095 5.8768 O 0 0 -0.6639 1.8132 3.3961 O 0 0 -2.4793 -2.3030 -1.9009 O 0 0 -2.5050 0.0287 0.8337 O 0 0 -4.2699 2.3665 -5.2892 H 0 0 0.3904 -1.7236 -3.5663 H 0 0 -0.9033 -0.6723 -8.1149 H 0 0 -2.1088 0.3744 -8.8269 H 0 0 -0.0935 -0.1931 0.7194 H 0 0 -2.3022 -1.9885 0.6063 H 0 0 -1.5317 0.9307 -1.7804 H 0 0 -3.4343 -0.5481 -1.4617 H 0 0 0.0247 -3.0077 -0.4984 H 0 0 1.3808 -2.0971 0.1291 H 0 0 3.1153 -3.4033 2.9220 H 0 0 1.6721 1.7661 2.5608 H 0 0 -2.3646 -0.5584 3.9644 H 0 0 -0.3453 1.5001 2.5235 H 0 0 -1.5780 -2.6645 -1.9042 H 0 0 -2.2025 0.8522 0.4152 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 221 > 7.11012 > -8.25298 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6427 -3.4042 3.4643 N 0 0 -3.7703 -2.3182 2.6655 C 0 0 -2.3905 -3.8031 3.8312 C 0 0 -2.8045 -1.5322 2.1516 N 0 0 -1.3108 -3.0476 3.3490 C 0 0 -1.5918 -1.9591 2.5371 C 0 0 0.0451 -3.1781 3.5273 N 0 0 0.5778 -2.1928 2.8355 C 0 0 -0.3710 -1.4198 2.2216 N 0 0 -2.2086 -4.9067 4.6432 N 0 0 -2.3625 1.5082 -4.4533 P 0 0 -0.9377 1.7367 -3.7378 O 0 0 0.3705 2.5712 -4.1813 P 0 0 1.4493 2.2045 -3.0381 O 0 0 2.1028 0.7980 -2.5839 P 0 0 1.9394 0.7789 1.0968 C 0 0 3 0 0 0 1.1358 -0.3715 0.7428 O 0 0 1.2599 1.4025 2.3102 C 0 0 3 0 0 0 -0.1602 -0.2662 1.3643 C 0 0 3 0 0 0 -0.2001 1.0971 2.0499 C 0 0 3 0 0 0 1.9787 1.7168 -0.1081 C 0 0 2.7587 1.1140 -1.1385 O 0 0 0.8228 -0.1306 -2.2427 O 0 0 3.0484 0.2034 -3.5866 O 0 0 0.9056 1.7750 -5.4821 O 0 0 0.1364 4.0383 -4.3892 O 0 0 -2.0392 0.6072 -5.7547 O 0 0 -3.1118 2.7740 -4.7558 O 0 0 -3.1542 0.4944 -3.4758 O 0 0 -1.0102 1.1466 3.2040 O 0 0 1.6924 0.7358 3.4923 O 0 0 -4.7876 -2.0463 2.4050 H 0 0 1.6381 -1.9991 2.7487 H 0 0 -3.0120 -5.4257 4.9696 H 0 0 -1.2794 -5.1992 4.9140 H 0 0 2.9449 0.4074 1.3229 H 0 0 1.4585 2.4703 2.4401 H 0 0 -0.9119 -0.3244 0.5689 H 0 0 -0.5941 1.8295 1.3341 H 0 0 2.4629 2.6621 0.1548 H 0 0 0.9732 1.9344 -0.4820 H 0 0 0.9657 -1.0827 -2.0552 H 0 0 1.6598 2.1463 -5.9872 H 0 0 -1.5621 -0.2414 -5.6366 H 0 0 -2.7358 -0.3601 -3.2385 H 0 0 -0.8926 2.0237 3.6069 H 0 0 2.6447 0.9059 3.5908 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 222 > 7.14373 > -8.21937 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.0758 -0.1920 1.8287 N 0 0 3.8640 0.2262 1.3945 C 0 0 5.5275 -1.4153 1.4285 C 0 0 2.9934 -0.4103 0.5887 N 0 0 4.6901 -2.1620 0.5845 C 0 0 3.4713 -1.6075 0.2179 C 0 0 4.8485 -3.4022 0.0161 N 0 0 3.7527 -3.5986 -0.6839 C 0 0 2.8843 -2.5399 -0.5949 N 0 0 6.7595 -1.8862 1.8429 N 0 0 -4.5777 5.3883 1.7211 P 0 0 -3.8934 3.9571 1.4258 O 0 0 -4.4893 2.5638 0.8733 P 0 0 -3.2228 1.5652 0.8653 O 0 0 -3.0959 0.0013 0.4885 P 0 0 -0.0880 -0.8821 -1.0498 C 0 0 3 0 0 0 0.6203 -1.9335 -0.3675 O 0 0 0.8820 -0.3561 -2.0925 C 0 0 3 0 0 0 1.6032 -2.4770 -1.2727 C 0 0 3 0 0 0 1.5464 -1.6375 -2.5510 C 0 0 3 0 0 0 -0.5353 0.1758 -0.0530 C 0 0 -1.5503 -0.3703 0.7851 O 0 0 -3.8900 -0.7409 1.6858 O 0 0 -3.5823 -0.3527 -0.8871 O 0 0 -5.3940 2.0205 2.0978 O 0 0 -5.2107 2.6645 -0.4390 O 0 0 -5.2755 5.7720 0.3140 O 0 0 -3.6456 6.4338 2.2584 O 0 0 -5.8325 5.0332 2.6749 O 0 0 2.8000 -1.4142 -3.1656 O 0 0 0.1939 0.2883 -3.1481 O 0 0 3.5545 1.2054 1.7433 H 0 0 3.5345 -4.4793 -1.2728 H 0 0 7.3335 -1.3176 2.4503 H 0 0 7.0921 -2.7929 1.5439 H 0 0 -0.9684 -1.3363 -1.5225 H 0 0 1.6079 0.3476 -1.6708 H 0 0 1.3052 -3.5098 -1.4894 H 0 0 0.9112 -2.1383 -3.2921 H 0 0 0.2893 0.4768 0.5998 H 0 0 -0.9149 1.0668 -0.5639 H 0 0 -3.6295 -0.5550 2.6128 H 0 0 -4.9828 1.9227 2.9828 H 0 0 -5.6713 6.6632 0.2093 H 0 0 -5.6725 4.8690 3.6285 H 0 0 3.3290 -0.8402 -2.5864 H 0 0 0.8472 0.4935 -3.8386 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 223 > 7.16371 > -8.19939 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1357 -3.3771 0.3440 N 0 0 2.0509 -2.1735 -0.2694 C 0 0 1.4679 -3.5612 1.5190 C 0 0 1.3755 -1.0762 0.1203 N 0 0 0.7322 -2.4725 2.0141 C 0 0 0.7335 -1.2954 1.2777 C 0 0 -0.0320 -2.3344 3.1474 N 0 0 -0.4860 -1.1007 3.1033 C 0 0 -0.0547 -0.4297 1.9870 N 0 0 1.5222 -4.7724 2.1835 N 0 0 0.7081 7.1881 1.4816 P 0 0 1.1008 7.4903 -0.0517 O 0 0 1.6522 6.5532 -1.2424 P 0 0 0.4369 5.5443 -1.5787 O 0 0 0.2779 4.4374 -2.7459 P 0 0 0.1292 2.2212 -0.2004 C 0 0 3 0 0 0 -0.6154 1.0812 0.2599 O 0 0 1.3099 2.3209 0.7521 C 0 0 3 0 0 0 -0.3999 0.9476 1.6794 C 0 0 3 0 0 0 0.6727 1.9602 2.0808 C 0 0 3 0 0 0 0.5202 2.0232 -1.6579 C 0 0 1.1389 3.1780 -2.2031 O 0 0 -1.2744 3.9997 -2.6225 O 0 0 0.6809 4.9155 -4.1110 O 0 0 1.6708 7.5535 -2.5137 O 0 0 2.9694 5.8899 -0.9646 O 0 0 -0.3976 6.0135 1.3798 O 0 0 0.2515 8.3878 2.2599 O 0 0 1.9944 6.4398 2.1094 O 0 0 0.0352 3.1075 2.6404 O 0 0 1.9002 3.6012 0.7451 O 0 0 2.6013 -2.0829 -1.1996 H 0 0 -1.1259 -0.6409 3.8444 H 0 0 2.0619 -5.5333 1.7941 H 0 0 1.0285 -4.9035 3.0560 H 0 0 -0.5080 3.1094 -0.1117 H 0 0 2.0739 1.5788 0.4946 H 0 0 -1.3600 1.1537 2.1675 H 0 0 1.3995 1.5960 2.8134 H 0 0 -0.3469 1.7370 -2.2631 H 0 0 1.2262 1.1905 -1.7519 H 0 0 -1.9625 4.5819 -3.0086 H 0 0 0.8474 8.0295 -2.7531 H 0 0 -0.1660 5.1877 0.9045 H 0 0 2.7637 6.9772 2.3945 H 0 0 -0.3822 2.8298 3.4738 H 0 0 2.5566 3.6255 1.4620 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 224 > 7.17759 > -8.18551 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1137 5.8898 -0.9461 N 0 0 -0.6931 5.1378 -0.1606 C 0 0 1.1849 5.2935 -1.5452 C 0 0 -0.5969 3.8275 0.1364 N 0 0 1.3757 3.9247 -1.2994 C 0 0 0.4670 3.2809 -0.4726 C 0 0 2.3375 3.0455 -1.7350 N 0 0 2.0235 1.8926 -1.1831 C 0 0 0.8963 1.9806 -0.4107 N 0 0 2.0378 6.0198 -2.3548 N 0 0 -4.7008 -1.5659 1.1314 P 0 0 -3.3578 -1.9622 0.3311 O 0 0 -2.6922 -3.3931 -0.0034 P 0 0 -1.2723 -3.0195 -0.6641 O 0 0 -0.0413 -3.9146 -1.1936 P 0 0 1.0207 -1.2961 0.4002 C 0 0 3 0 0 0 0.3633 -0.3064 -0.4107 O 0 0 1.8165 -0.5160 1.4353 C 0 0 3 0 0 0 0.2642 0.9160 0.3481 C 0 0 3 0 0 0 0.8726 0.6318 1.7212 C 0 0 3 0 0 0 1.8841 -2.2003 -0.4698 C 0 0 1.1469 -2.8616 -1.4927 O 0 0 0.4365 -4.7453 0.1087 O 0 0 -0.3961 -4.7799 -2.3695 O 0 0 -2.2940 -3.9771 1.4506 O 0 0 -3.5498 -4.3057 -0.8301 O 0 0 -4.3853 -1.9334 2.6723 O 0 0 -5.9542 -2.1850 0.5852 O 0 0 -4.6830 0.0502 1.1162 O 0 0 1.5439 1.7326 2.2997 O 0 0 2.0572 -1.2798 2.6022 O 0 0 -1.5289 5.6627 0.2892 H 0 0 2.5759 0.9720 -1.3097 H 0 0 1.8687 7.0057 -2.5023 H 0 0 2.8318 5.5774 -2.7976 H 0 0 0.2434 -1.8869 0.8965 H 0 0 2.7756 -0.1493 1.0519 H 0 0 -0.7992 1.1645 0.4377 H 0 0 0.0948 0.3056 2.4233 H 0 0 2.6449 -1.6042 -0.9847 H 0 0 2.4073 -2.9499 0.1318 H 0 0 0.6304 -4.2666 0.9423 H 0 0 -1.7400 -3.4278 2.0447 H 0 0 -5.1074 -1.8679 3.3328 H 0 0 -3.8889 0.5186 1.4510 H 0 0 0.8915 2.4444 2.4158 H 0 0 2.6067 -2.0402 2.3473 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 225 > 7.27931 > -8.08379 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9173 -3.8485 -2.5066 N 0 0 2.7402 -3.2065 -2.3217 C 0 0 4.9637 -3.5447 -1.6860 C 0 0 2.4274 -2.2684 -1.4081 N 0 0 4.7400 -2.5746 -0.6960 C 0 0 3.4794 -1.9971 -0.6212 C 0 0 5.5687 -2.0556 0.2686 N 0 0 4.8299 -1.1829 0.9185 C 0 0 3.5544 -1.1087 0.4177 N 0 0 6.1859 -4.1736 -1.8337 N 0 0 -5.9282 3.7910 1.5613 P 0 0 -4.7090 2.8277 1.1330 O 0 0 -3.1209 2.9324 1.3956 P 0 0 -2.4819 1.7050 0.5671 O 0 0 -2.7085 1.1939 -0.9480 P 0 0 0.4054 0.2095 0.0693 C 0 0 3 0 0 0 1.8152 0.3712 -0.1558 O 0 0 0.2714 -1.0343 0.9343 C 0 0 3 0 0 0 2.5207 -0.2374 0.9448 C 0 0 3 0 0 0 1.4737 -0.8955 1.8461 C 0 0 3 0 0 0 -0.3255 0.1285 -1.2629 C 0 0 -1.7182 -0.0775 -1.0818 O 0 0 -4.1721 0.5079 -0.8817 O 0 0 -2.5636 2.2520 -2.0023 O 0 0 -2.6767 4.2345 0.5463 O 0 0 -2.7265 2.9742 2.8432 O 0 0 -7.2281 3.1518 0.8457 O 0 0 -6.0770 3.9766 3.0441 O 0 0 -5.6838 5.1651 0.7477 O 0 0 1.8881 -2.1385 2.3788 O 0 0 -0.9430 -1.0599 1.6616 O 0 0 1.9429 -3.4865 -3.0018 H 0 0 5.1597 -0.5816 1.7549 H 0 0 6.9599 -3.9469 -1.2239 H 0 0 6.3071 -4.8680 -2.5583 H 0 0 0.0509 1.0900 0.6189 H 0 0 0.3318 -1.9574 0.3483 H 0 0 3.0276 0.5698 1.4869 H 0 0 1.2412 -0.2335 2.6895 H 0 0 0.0620 -0.7022 -1.8623 H 0 0 -0.1470 1.0343 -1.8533 H 0 0 -4.5813 0.1869 -1.7132 H 0 0 -2.8923 4.2721 -0.4098 H 0 0 -7.2124 3.0082 -0.1244 H 0 0 -5.5846 5.1272 -0.2272 H 0 0 1.1288 -2.5216 2.8502 H 0 0 -1.0122 -0.2344 2.1707 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 226 > 7.31233 > -8.05077 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3643 4.6186 1.6130 N 0 0 -0.5851 3.2841 1.5573 C 0 0 0.8314 5.1030 1.1702 C 0 0 0.2340 2.3135 1.1113 N 0 0 1.7589 4.1684 0.6830 C 0 0 1.3977 2.8277 0.6865 C 0 0 3.0241 4.3277 0.1733 N 0 0 3.4248 3.1124 -0.1297 C 0 0 2.4760 2.1656 0.1639 N 0 0 1.1039 6.4580 1.2055 N 0 0 -3.9893 -2.7143 -0.3978 P 0 0 -3.5069 -4.2424 -0.5715 O 0 0 -2.0694 -4.9655 -0.4710 P 0 0 -1.6092 -4.7169 1.0562 O 0 0 -0.3805 -3.8683 1.6709 P 0 0 1.2748 -1.0223 0.6056 C 0 0 3 0 0 0 2.1428 0.0213 1.0764 O 0 0 0.7373 -0.5359 -0.7308 C 0 0 3 0 0 0 2.6442 0.7436 -0.0667 C 0 0 3 0 0 0 1.9546 0.1617 -1.3031 C 0 0 3 0 0 0 0.2023 -1.3095 1.6463 C 0 0 -0.6623 -2.3458 1.2081 O 0 0 -0.7025 -3.8599 3.2563 O 0 0 0.9763 -4.4043 1.3162 O 0 0 -2.4535 -6.5361 -0.4796 O 0 0 -1.0678 -4.5618 -1.5118 O 0 0 -2.8648 -1.8330 -1.1506 O 0 0 -5.3921 -2.4598 -0.8687 O 0 0 -3.7439 -2.3966 1.1669 O 0 0 1.6219 1.1140 -2.2942 O 0 0 0.3289 -1.6186 -1.5462 O 0 0 -1.5525 2.9549 1.9213 H 0 0 4.3832 2.8577 -0.5615 H 0 0 0.4088 7.0991 1.5631 H 0 0 1.9912 6.8147 0.8770 H 0 0 1.8785 -1.9266 0.4567 H 0 0 -0.1072 0.1522 -0.6146 H 0 0 3.7229 0.5532 -0.1176 H 0 0 2.6144 -0.5753 -1.7777 H 0 0 -0.4037 -0.4169 1.8352 H 0 0 0.6621 -1.5740 2.6054 H 0 0 -1.5801 -3.5435 3.5589 H 0 0 -2.6766 -6.9656 -1.3327 H 0 0 -3.0228 -0.8742 -1.2831 H 0 0 -2.8494 -2.5303 1.5445 H 0 0 0.9246 1.6929 -1.9429 H 0 0 0.1071 -1.2575 -2.4215 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 227 > 7.31461 > -8.04849 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0667 0.6891 3.6972 N 0 0 -0.9858 0.4768 2.3630 C 0 0 -0.1359 0.1111 4.5095 C 0 0 -0.0832 -0.2524 1.6805 N 0 0 0.8519 -0.6737 3.8944 C 0 0 0.8134 -0.8036 2.5130 C 0 0 1.9084 -1.3785 4.4185 N 0 0 2.5011 -1.9263 3.3799 C 0 0 1.8788 -1.6045 2.2010 N 0 0 -0.1762 0.2995 5.8780 N 0 0 6.3875 -4.9236 -2.5028 P 0 0 5.5747 -5.4813 -3.7786 O 0 0 4.7701 -4.7363 -4.9619 P 0 0 3.6736 -3.8206 -4.2108 O 0 0 2.6692 -2.6892 -4.7766 P 0 0 1.4681 -1.4787 -1.2126 C 0 0 3 0 0 0 2.1717 -0.9931 -0.0556 O 0 0 0.6424 -2.6559 -0.7029 C 0 0 3 0 0 0 2.3101 -2.0686 0.8937 C 0 0 3 0 0 0 1.5163 -3.2663 0.3747 C 0 0 3 0 0 0 2.4855 -1.7683 -2.3148 C 0 0 1.8217 -2.1768 -3.4988 O 0 0 3.6480 -1.4534 -5.1391 O 0 0 1.8191 -3.1477 -5.9270 O 0 0 5.8379 -3.6666 -5.5361 O 0 0 4.2019 -5.6594 -6.0003 O 0 0 5.2412 -4.3003 -1.5496 O 0 0 7.5017 -3.9709 -2.8247 O 0 0 6.8522 -6.2466 -1.7008 O 0 0 2.4123 -4.2167 -0.1937 O 0 0 0.2319 -3.5767 -1.6883 O 0 0 -1.7515 0.9598 1.7656 H 0 0 3.3765 -2.5602 3.4190 H 0 0 -0.9034 0.8740 6.2814 H 0 0 0.5145 -0.1286 6.4794 H 0 0 0.7935 -0.6909 -1.5681 H 0 0 -0.2622 -2.2579 -0.2281 H 0 0 3.3814 -2.2906 0.9698 H 0 0 0.9308 -3.7894 1.1376 H 0 0 3.2029 -2.5314 -2.0024 H 0 0 3.0621 -0.8604 -2.5226 H 0 0 4.2697 -1.1179 -4.4591 H 0 0 6.2537 -3.0312 -4.9154 H 0 0 4.4856 -4.8673 -1.2860 H 0 0 7.6392 -6.7399 -2.0158 H 0 0 2.9736 -4.5523 0.5262 H 0 0 1.0265 -4.0092 -2.0443 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 228 > 7.32102 > -8.04208 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 -0.6230 6.4569 N 0 0 3.6140 -0.3682 5.4198 C 0 0 1.4851 -0.2068 6.3747 C 0 0 3.3448 0.2605 4.2593 N 0 0 1.1018 0.4631 5.2029 C 0 0 2.0604 0.6490 4.2179 C 0 0 -0.0997 1.0033 4.8148 N 0 0 0.1217 1.5068 3.6193 C 0 0 1.4132 1.3129 3.2079 N 0 0 0.5987 -0.4411 7.4089 N 0 0 -4.7256 -2.2546 -0.4468 P 0 0 -3.6195 -1.9152 -1.5712 O 0 0 -3.5335 -0.7137 -2.6447 P 0 0 -2.3672 0.2584 -2.1024 O 0 0 -2.1768 1.0568 -0.7147 P 0 0 0.8176 2.8870 0.2995 C 0 0 3 0 0 0 1.0122 1.5964 0.9102 O 0 0 1.3494 3.9036 1.2977 C 0 0 3 0 0 0 2.0078 1.7181 1.9457 C 0 0 3 0 0 0 2.5235 3.1540 1.8870 C 0 0 3 0 0 0 -0.6553 3.0824 -0.0286 C 0 0 -1.0307 2.1507 -1.0387 O 0 0 -3.5277 1.9386 -0.5978 O 0 0 -1.8971 0.1805 0.4720 O 0 0 -2.8524 -1.4156 -3.9326 O 0 0 -4.8391 -0.0315 -2.9329 O 0 0 -4.0140 -3.3937 0.4531 O 0 0 -6.0706 -2.6489 -0.9846 O 0 0 -4.7483 -0.9690 0.5301 O 0 0 2.9136 3.6836 3.1378 O 0 0 1.7745 5.0950 0.6625 O 0 0 4.6333 -0.7187 5.5413 H 0 0 -0.6160 2.0161 3.0157 H 0 0 0.9147 -0.9260 8.2377 H 0 0 -0.3617 -0.1315 7.3457 H 0 0 1.4025 2.8962 -0.6292 H 0 0 0.6198 4.1627 2.0737 H 0 0 2.8091 1.0054 1.7216 H 0 0 3.3837 3.2236 1.2090 H 0 0 -0.8386 4.0870 -0.4211 H 0 0 -1.2807 2.9386 0.8586 H 0 0 -3.7759 2.5246 -1.3441 H 0 0 -1.9965 -1.8812 -3.8205 H 0 0 -3.1365 -3.2044 0.8484 H 0 0 -5.2384 -0.1676 0.2480 H 0 0 3.6412 3.1326 3.4736 H 0 0 0.9970 5.4928 0.2353 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 229 > 7.33626 > -8.02684 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5712 1.1315 0.6553 N 0 0 2.2320 1.0136 0.4963 C 0 0 4.3584 0.0565 0.3710 C 0 0 1.5182 -0.0535 0.0843 N 0 0 3.7140 -1.1092 -0.0706 C 0 0 2.3300 -1.0879 -0.1843 C 0 0 4.2129 -2.3349 -0.4368 N 0 0 3.1583 -3.0441 -0.7733 C 0 0 1.9924 -2.3345 -0.6363 N 0 0 5.7316 0.1266 0.5110 N 0 0 -1.2041 4.1792 -0.0025 P 0 0 -1.4142 3.8346 1.5611 O 0 0 -1.8976 2.5037 2.3357 P 0 0 -2.9712 1.8449 1.3288 O 0 0 -3.5882 0.3610 1.2079 P 0 0 -1.5224 -2.5203 -0.3752 C 0 0 3 0 0 0 -0.2014 -2.6203 0.1804 O 0 0 -1.3073 -1.7037 -1.6366 C 0 0 3 0 0 0 0.6803 -2.8571 -0.9396 C 0 0 3 0 0 0 -0.0312 -2.3185 -2.1902 C 0 0 3 0 0 0 -2.5055 -1.9472 0.6352 C 0 0 -2.3098 -0.5493 0.8055 O 0 0 -3.8842 -0.0554 2.7421 O 0 0 -4.7651 0.2475 0.2829 O 0 0 -0.6240 1.5156 2.2281 O 0 0 -2.3988 2.7249 3.7324 O 0 0 -0.5391 2.8392 -0.6143 O 0 0 -0.4338 5.4379 -0.2729 O 0 0 -2.7028 4.1544 -0.6073 O 0 0 0.7267 -1.3536 -2.8993 O 0 0 -2.3783 -1.8435 -2.5494 O 0 0 1.6603 1.9032 0.7340 H 0 0 3.1775 -4.0679 -1.1216 H 0 0 6.3137 -0.6699 0.2902 H 0 0 6.1588 0.9858 0.8291 H 0 0 -1.8553 -3.5387 -0.6194 H 0 0 -1.1536 -0.6372 -1.4337 H 0 0 0.7728 -3.9477 -1.0237 H 0 0 -0.2466 -3.1397 -2.8842 H 0 0 -3.5286 -2.1291 0.2900 H 0 0 -2.3749 -2.4242 1.6116 H 0 0 -4.6776 0.3112 3.1870 H 0 0 0.1295 1.6449 2.8425 H 0 0 -0.2198 2.8481 -1.5415 H 0 0 -3.2844 4.9314 -0.4651 H 0 0 0.1634 -1.0077 -3.6127 H 0 0 -3.1773 -1.4945 -2.1191 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 230 > 7.36893 > -7.99417 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3455 -4.5041 1.9862 N 0 0 1.0515 -3.3500 2.0272 C 0 0 -0.9661 -4.4566 1.6132 C 0 0 0.6387 -2.1013 1.7409 N 0 0 -1.4961 -3.1963 1.2948 C 0 0 -0.6536 -2.0966 1.3788 C 0 0 -2.7542 -2.8127 0.8965 N 0 0 -2.6814 -1.5078 0.7453 C 0 0 -1.4287 -1.0252 1.0229 N 0 0 -1.7290 -5.6081 1.5576 N 0 0 5.9632 4.1241 3.3005 P 0 0 5.5747 3.2295 4.5861 O 0 0 4.2693 2.3272 4.8807 P 0 0 4.3593 1.1213 3.8128 O 0 0 3.3625 -0.1138 3.5210 P 0 0 0.8687 1.7037 1.0477 C 0 0 3 0 0 0 0.3072 0.4913 0.4981 O 0 0 -0.2067 2.3061 1.9576 C 0 0 3 0 0 0 -1.0530 0.3710 0.9506 C 0 0 3 0 0 0 -1.1405 1.1481 2.2580 C 0 0 3 0 0 0 2.2289 1.3832 1.6621 C 0 0 2.0762 0.5299 2.7865 O 0 0 4.1248 -0.9506 2.3659 O 0 0 3.0289 -0.9307 4.7365 O 0 0 4.6155 1.6121 6.2884 O 0 0 2.9729 3.0830 4.8700 O 0 0 7.4570 4.6430 3.6366 O 0 0 4.9908 5.2199 2.9746 O 0 0 6.1990 3.0608 2.1074 O 0 0 -0.6490 0.3755 3.3453 O 0 0 0.2859 2.9555 3.1088 O 0 0 2.0881 -3.4458 2.3318 H 0 0 -3.4959 -0.8649 0.4404 H 0 0 -1.3111 -6.4973 1.7954 H 0 0 -2.7009 -5.5702 1.2818 H 0 0 1.0397 2.3817 0.2027 H 0 0 -0.7616 3.0527 1.3753 H 0 0 -1.6781 0.8435 0.1819 H 0 0 -2.1613 1.4592 2.4994 H 0 0 2.7316 2.3024 1.9781 H 0 0 2.8527 0.8774 0.9191 H 0 0 4.4379 -0.4884 1.5602 H 0 0 5.4467 1.0973 6.3662 H 0 0 8.1510 3.9836 3.8497 H 0 0 5.4186 2.6820 1.6495 H 0 0 -0.7330 0.9172 4.1483 H 0 0 0.7710 2.3029 3.6414 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 231 > 7.39142 > -7.97168 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2893 -1.8206 -3.6696 N 0 0 -2.5688 -0.6780 -3.5795 C 0 0 -3.6168 -2.4811 -2.5214 C 0 0 -2.1054 -0.0596 -2.4766 N 0 0 -3.1743 -1.9204 -1.3126 C 0 0 -2.4484 -0.7397 -1.3712 C 0 0 -3.3214 -2.3310 -0.0097 N 0 0 -2.6944 -1.4234 0.7086 C 0 0 -2.1606 -0.4299 -0.0677 N 0 0 -4.3514 -3.6515 -2.5621 N 0 0 2.6086 -0.3891 -2.2565 P 0 0 3.6090 0.7455 -1.6920 O 0 0 3.3021 2.0804 -0.8367 P 0 0 2.7226 1.5416 0.5643 O 0 0 3.3638 0.7581 1.8174 P 0 0 0.1487 0.9090 2.1115 C 0 0 3 0 0 0 -0.1341 0.2315 0.8775 O 0 0 -1.2176 1.1490 2.7275 C 0 0 3 0 0 0 -1.3984 0.7156 0.3862 C 0 0 3 0 0 0 -2.0419 1.5353 1.5104 C 0 0 3 0 0 0 1.0780 0.0644 2.9711 C 0 0 2.2466 -0.3220 2.2560 O 0 0 4.5049 -0.1694 1.1414 O 0 0 3.8693 1.6435 2.9192 O 0 0 4.7703 2.6446 -0.4648 O 0 0 2.4140 3.0692 -1.5344 O 0 0 3.6008 -1.4520 -2.9634 O 0 0 1.5141 0.1180 -3.1498 O 0 0 2.0901 -1.1825 -0.9486 O 0 0 -1.8629 2.9228 1.2271 O 0 0 -1.1843 2.1431 3.7286 O 0 0 -2.3344 -0.1973 -4.5231 H 0 0 -2.6004 -1.4395 1.7853 H 0 0 -4.6528 -4.0226 -3.4528 H 0 0 -4.5902 -4.1391 -1.7094 H 0 0 0.6355 1.8622 1.8746 H 0 0 -1.6068 0.2212 3.1625 H 0 0 -1.1860 1.3440 -0.4863 H 0 0 -3.1135 1.3650 1.6509 H 0 0 0.5802 -0.8654 3.2656 H 0 0 1.3683 0.5949 3.8838 H 0 0 4.2504 -0.7758 0.4136 H 0 0 5.4071 2.0489 -0.0158 H 0 0 4.3324 -1.8388 -2.4373 H 0 0 1.3745 -0.7866 -0.4065 H 0 0 -2.3750 3.1232 0.4250 H 0 0 -2.1034 2.3275 3.9866 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 232 > 7.40571 > -7.95739 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6789 -4.1339 1.8748 N 0 0 1.1197 -2.9766 1.3294 C 0 0 -0.5969 -4.1869 2.3544 C 0 0 0.4613 -1.8119 1.1813 N 0 0 -1.3717 -3.0212 2.2434 C 0 0 -0.7889 -1.9032 1.6613 C 0 0 -2.6656 -2.7534 2.6191 N 0 0 -2.8684 -1.5010 2.2733 C 0 0 -1.7608 -0.9389 1.6892 N 0 0 -1.0921 -5.3454 2.9236 N 0 0 0.5835 -1.3046 -3.0934 P 0 0 0.4436 0.2202 -3.5927 O 0 0 1.4117 1.2049 -4.4270 P 0 0 0.8067 2.6804 -4.1619 O 0 0 0.5865 3.5139 -2.7940 P 0 0 0.2945 1.4649 0.5133 C 0 0 3 0 0 0 -0.7489 0.5375 0.1445 O 0 0 0.1832 1.6242 2.0231 C 0 0 3 0 0 0 -1.7042 0.4364 1.2168 C 0 0 3 0 0 0 -1.2946 1.4346 2.2944 C 0 0 3 0 0 0 0.1337 2.7346 -0.3181 C 0 0 0.3550 2.3747 -1.6761 O 0 0 2.0593 4.0944 -2.4638 O 0 0 -0.4875 4.5597 -2.8738 O 0 0 2.7914 1.1901 -3.5843 O 0 0 1.5664 0.8425 -5.8753 O 0 0 1.0516 -2.1105 -4.4142 O 0 0 -0.6458 -1.8645 -2.4381 O 0 0 1.8984 -1.3246 -2.1551 O 0 0 -1.9920 2.6603 2.0877 O 0 0 0.7042 2.8343 2.5271 O 0 0 2.1405 -2.9909 0.9630 H 0 0 -3.7871 -0.9494 2.4206 H 0 0 -0.5021 -6.1638 2.9866 H 0 0 -2.0377 -5.3823 3.2799 H 0 0 1.2504 0.9964 0.2504 H 0 0 0.7333 0.8031 2.4986 H 0 0 -2.6889 0.6640 0.7919 H 0 0 -1.4958 1.1117 3.3207 H 0 0 0.8646 3.4946 -0.0266 H 0 0 -0.8760 3.1477 -0.2450 H 0 0 2.8183 3.4759 -2.4152 H 0 0 2.7578 1.3524 -2.6177 H 0 0 1.8564 -1.8143 -4.8901 H 0 0 1.8213 -1.0186 -1.2264 H 0 0 -2.9376 2.4844 2.2317 H 0 0 0.1050 3.5530 2.2632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 233 > 7.43307 > -7.93003 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4068 -3.8950 3.1192 N 0 0 -0.6078 -3.1067 2.0378 C 0 0 0.6474 -3.6222 3.9403 C 0 0 0.1076 -2.0426 1.6278 N 0 0 1.4617 -2.5318 3.5965 C 0 0 1.1367 -1.8100 2.4562 C 0 0 2.5802 -2.0088 4.1986 N 0 0 2.9311 -0.9929 3.4407 C 0 0 2.0875 -0.8286 2.3718 N 0 0 0.8921 -4.3965 5.0587 N 0 0 -2.6033 5.5943 0.6368 P 0 0 -3.1406 5.2611 -0.8475 O 0 0 -2.3739 4.7824 -2.1838 P 0 0 -1.9102 3.2704 -1.8696 O 0 0 -1.0244 2.2264 -2.7229 P 0 0 0.7071 0.8704 -0.2666 C 0 0 3 0 0 0 0.9482 0.8221 1.1489 O 0 0 1.5191 -0.2697 -0.8601 C 0 0 3 0 0 0 2.2330 0.2085 1.3681 C 0 0 3 0 0 0 2.7636 -0.2331 0.0033 C 0 0 3 0 0 0 -0.7886 0.7793 -0.5306 C 0 0 -1.0990 0.8285 -1.9144 O 0 0 -1.9394 1.9382 -4.0261 O 0 0 0.3609 2.7052 -3.0476 O 0 0 -3.5703 4.5981 -3.2555 O 0 0 -1.2727 5.6971 -2.6349 O 0 0 -1.7710 4.2758 1.0636 O 0 0 -3.6692 5.9890 1.6174 O 0 0 -1.4503 6.7063 0.4266 O 0 0 3.4349 -1.4775 0.0372 O 0 0 1.8197 -0.0348 -2.2230 O 0 0 -1.4596 -3.3683 1.4197 H 0 0 3.7811 -0.3470 3.6152 H 0 0 0.2833 -5.1745 5.2717 H 0 0 1.6737 -4.1924 5.6663 H 0 0 1.0822 1.8318 -0.6377 H 0 0 1.0067 -1.2337 -0.7819 H 0 0 2.8882 0.9787 1.7925 H 0 0 3.4693 0.5137 -0.3809 H 0 0 -1.3217 1.5752 -0.0002 H 0 0 -1.1871 -0.1603 -0.1333 H 0 0 -2.8599 1.6251 -3.8955 H 0 0 -4.3267 4.0170 -3.0262 H 0 0 -1.0334 3.9754 0.4914 H 0 0 -1.7119 7.6414 0.2893 H 0 0 3.6704 -1.7067 -0.8776 H 0 0 2.4177 -0.7425 -2.5177 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 234 > 7.59085 > -7.77225 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4549 2.9541 -5.8028 N 0 0 0.6260 2.1569 -5.6304 C 0 0 -1.3510 3.0728 -4.7808 C 0 0 0.9709 1.4269 -4.5520 N 0 0 -1.0835 2.3491 -3.6084 C 0 0 0.0652 1.5726 -3.5720 C 0 0 -1.7708 2.2496 -2.4234 N 0 0 -1.0574 1.4295 -1.6816 C 0 0 0.0661 0.9902 -2.3305 N 0 0 -2.4698 3.8744 -4.9083 N 0 0 -2.5682 0.0352 5.1434 P 0 0 -1.2178 -0.4652 4.4165 O 0 0 -0.1022 -1.5427 4.8594 P 0 0 1.0507 -1.4221 3.7380 O 0 0 1.9749 -0.1861 3.2622 P 0 0 0.7705 -0.8924 0.2981 C 0 0 3 0 0 0 1.2157 0.2896 -0.4027 O 0 0 0.0602 -1.7585 -0.7396 C 0 0 3 0 0 0 1.0823 0.0824 -1.8221 C 0 0 3 0 0 0 0.7936 -1.4020 -2.0131 C 0 0 3 0 0 0 1.9833 -1.5445 0.9616 C 0 0 2.6431 -0.6672 1.8708 O 0 0 0.9083 0.9463 2.8191 O 0 0 2.9582 0.2835 4.2953 O 0 0 0.5675 -0.8848 6.1755 O 0 0 -0.6273 -2.9345 5.0606 O 0 0 -3.5095 -1.2783 5.1480 O 0 0 -2.3692 0.6864 6.4799 O 0 0 -3.2563 0.9809 4.0272 O 0 0 0.0400 -1.6841 -3.1748 O 0 0 0.1325 -3.1448 -0.4737 O 0 0 1.3042 2.0996 -6.4748 H 0 0 -1.3105 1.1245 -0.6754 H 0 0 -2.6270 4.3803 -5.7693 H 0 0 -3.1316 3.9609 -4.1488 H 0 0 0.0550 -0.5780 1.0630 H 0 0 -0.9985 -1.4865 -0.8240 H 0 0 2.0300 0.3655 -2.2934 H 0 0 1.7332 -1.9642 -2.0787 H 0 0 2.7297 -1.8131 0.2068 H 0 0 1.7076 -2.4600 1.4937 H 0 0 1.2304 1.8551 2.6393 H 0 0 0.9309 0.0245 6.1191 H 0 0 -3.3369 -1.9822 5.8090 H 0 0 -4.0616 1.4871 4.2669 H 0 0 -0.1860 -2.6296 -3.1531 H 0 0 -0.3111 -3.3013 0.3774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 235 > 7.65264 > -7.71046 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5462 -3.2412 4.3198 N 0 0 1.8896 -2.1244 4.7139 C 0 0 2.7309 -3.4566 2.9851 C 0 0 1.3636 -1.1443 3.9541 N 0 0 2.2191 -2.4908 2.1048 C 0 0 1.5658 -1.3961 2.6515 C 0 0 2.2383 -2.4060 0.7334 N 0 0 1.6126 -1.2829 0.4510 C 0 0 1.1803 -0.6374 1.5787 N 0 0 3.3960 -4.5810 2.5340 N 0 0 -2.8620 8.0988 -1.2128 P 0 0 -1.3878 7.9225 -0.5817 O 0 0 -0.8165 6.8566 0.4865 P 0 0 -0.7138 5.4652 -0.3211 O 0 0 0.1120 5.0242 -1.6348 P 0 0 -0.3480 2.2247 0.1402 C 0 0 3 0 0 0 -0.2990 0.8140 0.4483 O 0 0 0.4319 2.9382 1.2506 C 0 0 3 0 0 0 0.4657 0.6199 1.6479 C 0 0 3 0 0 0 1.3371 1.8581 1.8079 C 0 0 3 0 0 0 0.2453 2.4115 -1.2564 C 0 0 -0.3569 3.5082 -1.9324 O 0 0 -0.5998 5.8626 -2.8207 O 0 0 1.5965 5.2324 -1.5487 O 0 0 0.7249 7.3048 0.6794 O 0 0 -1.5987 6.7763 1.7652 O 0 0 -3.7498 8.6336 0.0282 O 0 0 -3.4192 6.8772 -1.8835 O 0 0 -2.7473 9.3939 -2.1713 O 0 0 2.5077 1.7643 1.0050 O 0 0 -0.4915 3.3449 2.2580 O 0 0 1.7726 -2.0050 5.7856 H 0 0 1.4502 -0.8929 -0.5447 H 0 0 3.7502 -5.2531 3.2007 H 0 0 3.5317 -4.7384 1.5446 H 0 0 -1.4027 2.5236 0.1419 H 0 0 0.9681 3.8232 0.8995 H 0 0 -0.2597 0.5451 2.4676 H 0 0 1.6365 2.0084 2.8499 H 0 0 0.0525 1.5232 -1.8681 H 0 0 1.3320 2.5406 -1.2361 H 0 0 -1.5702 5.7827 -2.9398 H 0 0 1.2979 7.3860 -0.1126 H 0 0 -3.4569 9.4372 0.5082 H 0 0 -2.3504 9.2912 -3.0624 H 0 0 2.9948 2.6002 1.1022 H 0 0 0.0223 3.7566 2.9737 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 236 > 7.67697 > -7.68613 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6349 2.0199 -0.3861 N 0 0 1.3445 1.6278 -0.4887 C 0 0 3.6011 1.0638 -0.2791 C 0 0 0.8440 0.3790 -0.5008 N 0 0 3.1812 -0.2758 -0.2830 C 0 0 1.8216 -0.5339 -0.3958 C 0 0 3.8910 -1.4472 -0.1877 N 0 0 2.9846 -2.3981 -0.2356 C 0 0 1.7119 -1.8989 -0.3712 N 0 0 4.9340 1.4133 -0.1705 N 0 0 -0.4375 1.7763 3.4368 P 0 0 -1.7658 2.5736 2.9841 O 0 0 -2.1984 3.1515 1.5388 P 0 0 -2.5049 1.8170 0.6858 O 0 0 -3.7418 0.7804 0.6811 P 0 0 -1.6535 -2.0632 -0.9892 C 0 0 3 0 0 0 -0.6201 -1.9687 0.0182 O 0 0 -0.9274 -2.3920 -2.2885 C 0 0 3 0 0 0 0.5221 -2.7318 -0.4160 C 0 0 3 0 0 0 0.1535 -3.3233 -1.7775 C 0 0 3 0 0 0 -2.4657 -0.7780 -0.9942 C 0 0 -3.0961 -0.6447 0.2758 O 0 0 -4.0903 0.5856 2.2488 O 0 0 -4.9101 1.2080 -0.1593 O 0 0 -3.6632 3.7822 1.8028 O 0 0 -1.2120 4.0883 0.9065 O 0 0 -0.7242 1.3320 4.9634 O 0 0 0.8365 2.5511 3.2569 O 0 0 -0.4770 0.3830 2.6203 O 0 0 1.2409 -3.4776 -2.6625 O 0 0 -0.3341 -1.2380 -2.8695 O 0 0 0.6178 2.4279 -0.5740 H 0 0 3.1846 -3.4594 -0.1782 H 0 0 5.1961 2.3896 -0.1714 H 0 0 5.6488 0.7027 -0.0914 H 0 0 -2.2902 -2.9045 -0.6863 H 0 0 -1.5702 -2.8602 -3.0400 H 0 0 0.6792 -3.5313 0.3182 H 0 0 -0.2882 -4.3144 -1.6100 H 0 0 -1.8266 0.0943 -1.1567 H 0 0 -3.2386 -0.8070 -1.7685 H 0 0 -3.3782 0.3095 2.8636 H 0 0 -3.7304 4.6595 2.2363 H 0 0 -1.5323 0.8132 5.1634 H 0 0 -1.2605 -0.2003 2.7048 H 0 0 0.8827 -3.7636 -3.5199 H 0 0 -1.0491 -0.6978 -3.2465 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 237 > 7.96775 > -7.39535 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7733 -0.1159 4.9602 N 0 0 -0.1284 0.6697 4.0661 C 0 0 -0.6871 -1.4706 4.8232 C 0 0 0.6204 0.3023 3.0087 N 0 0 0.0735 -1.9581 3.7492 C 0 0 0.6758 -1.0354 2.9076 C 0 0 0.3625 -3.2374 3.3446 N 0 0 1.1269 -3.0969 2.2819 C 0 0 1.3311 -1.7825 1.9595 N 0 0 -1.3236 -2.3145 5.7134 N 0 0 -1.3660 4.8308 -2.6783 P 0 0 -2.2768 3.8834 -3.6102 O 0 0 -3.3315 2.7027 -3.3087 P 0 0 -2.4758 1.5744 -2.5338 O 0 0 -1.2500 0.6502 -3.0329 P 0 0 1.4921 -0.4932 -1.2695 C 0 0 3 0 0 0 1.3185 -0.2974 0.1520 O 0 0 2.7297 -1.3670 -1.4136 C 0 0 3 0 0 0 2.1348 -1.2403 0.8781 C 0 0 3 0 0 0 2.6624 -2.2231 -0.1642 C 0 0 3 0 0 0 0.2253 -1.1498 -1.8138 C 0 0 -0.8542 -0.2228 -1.7313 O 0 0 -1.9649 -0.4185 -4.0141 O 0 0 -0.1179 1.4110 -3.6605 O 0 0 -4.2880 3.3004 -2.1511 O 0 0 -4.0649 2.1977 -4.5174 O 0 0 -2.4176 5.8668 -2.0190 O 0 0 -0.2270 5.4996 -3.3921 O 0 0 -0.9157 3.9074 -1.4314 O 0 0 3.9250 -2.7585 0.1790 O 0 0 3.8935 -0.5405 -1.4045 O 0 0 -0.2296 1.7379 4.2242 H 0 0 1.5517 -3.9177 1.7211 H 0 0 -1.8585 -1.9244 6.4772 H 0 0 -1.2542 -3.3182 5.6130 H 0 0 1.6320 0.4988 -1.7115 H 0 0 2.7572 -1.9527 -2.3366 H 0 0 2.9549 -0.6911 1.3579 H 0 0 1.9650 -3.0497 -0.3402 H 0 0 -0.0632 -2.0218 -1.2190 H 0 0 0.3594 -1.4679 -2.8530 H 0 0 -2.7255 -0.9368 -3.6752 H 0 0 -3.8884 3.5717 -1.2978 H 0 0 -3.1830 5.5196 -1.5149 H 0 0 -0.1672 3.2846 -1.5496 H 0 0 3.8305 -3.2116 1.0337 H 0 0 3.8513 0.0475 -0.6319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 238 > 8.18675 > -7.17635 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0376 -1.6201 6.1252 N 0 0 0.7425 -2.5326 5.4986 C 0 0 -0.5408 -0.5788 5.4002 C 0 0 1.1184 -2.5732 4.2061 N 0 0 -0.2060 -0.5282 4.0379 C 0 0 0.6062 -1.5322 3.5314 C 0 0 -0.5419 0.3645 3.0485 N 0 0 0.0507 -0.0868 1.9633 C 0 0 0.7646 -1.2296 2.2048 N 0 0 -1.3441 0.3764 5.9944 N 0 0 6.1936 -8.2914 -0.2447 P 0 0 5.4654 -7.1783 0.6668 O 0 0 4.2928 -6.1195 0.3382 P 0 0 4.7892 -5.3554 -0.9919 O 0 0 4.0236 -4.3885 -2.0313 P 0 0 1.8047 -1.4022 -1.0136 C 0 0 3 0 0 0 2.1921 -1.1043 0.3391 O 0 0 0.5425 -2.2494 -0.9092 C 0 0 3 0 0 0 1.5276 -2.0081 1.2432 C 0 0 3 0 0 0 0.6634 -2.9602 0.4218 C 0 0 3 0 0 0 2.9962 -1.9905 -1.7685 C 0 0 3.4902 -3.1586 -1.1303 O 0 0 5.2354 -3.7495 -2.8918 O 0 0 2.9707 -5.0725 -2.8545 O 0 0 3.0753 -7.0473 -0.1820 O 0 0 3.9407 -5.2167 1.4845 O 0 0 7.0588 -7.4244 -1.3002 O 0 0 5.2740 -9.2933 -0.8796 O 0 0 7.3213 -8.9357 0.7159 O 0 0 1.3309 -4.2058 0.2644 O 0 0 0.3240 -3.1130 -2.0030 O 0 0 1.1139 -3.3381 6.1230 H 0 0 -0.0057 0.3718 0.9855 H 0 0 -1.5640 0.3041 6.9786 H 0 0 -1.7162 1.1459 5.4543 H 0 0 1.5554 -0.4511 -1.4995 H 0 0 -0.3145 -1.5669 -0.8534 H 0 0 2.3117 -2.5341 1.7990 H 0 0 -0.3146 -3.1754 0.8648 H 0 0 3.8180 -1.2668 -1.7773 H 0 0 2.7241 -2.2072 -2.8070 H 0 0 5.9658 -3.2991 -2.4169 H 0 0 3.2355 -7.6678 -0.9246 H 0 0 7.6936 -6.7593 -0.9587 H 0 0 7.0536 -9.6131 1.3728 H 0 0 1.4381 -4.5942 1.1496 H 0 0 0.9952 -3.8157 -1.9683 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 239 > 8.27435 > -7.08875 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4071 -2.1318 -2.1313 N 0 0 0.1524 -1.6078 -1.0161 C 0 0 -1.6377 -1.6873 -2.5163 C 0 0 -0.3431 -0.6696 -0.1874 N 0 0 -2.2435 -0.7055 -1.7168 C 0 0 -1.5528 -0.2589 -0.5984 C 0 0 -3.4532 -0.0638 -1.8276 N 0 0 -3.5007 0.7542 -0.7988 C 0 0 -2.3717 0.6759 -0.0237 N 0 0 -2.2502 -2.1923 -3.6477 N 0 0 1.9218 8.6258 5.8118 P 0 0 1.4695 7.1022 5.5394 O 0 0 0.7748 6.0136 6.5067 P 0 0 0.7287 4.6655 5.6232 O 0 0 0.2234 3.1741 5.9745 P 0 0 -0.2394 1.4184 2.5391 C 0 0 3 0 0 0 -0.7665 1.8276 1.2647 O 0 0 -1.1646 0.3034 3.0164 C 0 0 3 0 0 0 -2.1554 1.4544 1.1848 C 0 0 3 0 0 0 -2.5181 0.7069 2.4656 C 0 0 3 0 0 0 -0.1320 2.6441 3.4426 C 0 0 0.5375 2.3061 4.6476 O 0 0 1.3227 2.6403 7.0334 O 0 0 -1.1941 3.0909 6.4626 O 0 0 1.9126 5.7081 7.6134 O 0 0 -0.5491 6.4364 7.0735 O 0 0 2.4121 9.1412 4.3599 O 0 0 2.9400 8.7985 6.9007 O 0 0 0.5434 9.4346 6.0469 O 0 0 -3.1736 1.5985 3.3632 O 0 0 -1.1594 0.1001 4.4116 O 0 0 1.1309 -1.9971 -0.7567 H 0 0 -4.3199 1.4202 -0.5639 H 0 0 -1.7806 -2.8998 -4.1961 H 0 0 -3.1623 -1.8621 -3.9324 H 0 0 0.7681 1.0140 2.3856 H 0 0 -0.8539 -0.6328 2.5372 H 0 0 -2.7292 2.3822 1.0738 H 0 0 -3.1813 -0.1517 2.3192 H 0 0 -1.1154 3.0747 3.6564 H 0 0 0.4455 3.4272 2.9383 H 0 0 2.2704 2.6611 6.7818 H 0 0 2.8053 5.4345 7.3129 H 0 0 1.7969 9.0690 3.5995 H 0 0 0.1044 9.3787 6.9223 H 0 0 -4.0141 1.8612 2.9506 H 0 0 -1.8542 -0.5484 4.6164 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 240 > 8.48781 > -6.87529 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7834 -3.6875 1.8344 N 0 0 2.1940 -2.4034 1.7157 C 0 0 0.4473 -3.9399 1.9422 C 0 0 1.4504 -1.2818 1.6892 N 0 0 -0.4178 -2.8348 1.9141 C 0 0 0.1433 -1.5715 1.7872 C 0 0 -1.7871 -2.7515 1.9919 N 0 0 -2.0556 -1.4666 1.9106 C 0 0 -0.9199 -0.7084 1.7838 N 0 0 -0.0206 -5.2342 2.0707 N 0 0 1.0514 -1.7527 5.9690 P 0 0 1.5208 -0.2111 6.0449 O 0 0 2.9705 0.4569 6.2773 P 0 0 3.7369 0.2844 4.8711 O 0 0 3.8204 1.1484 3.5132 P 0 0 0.6382 2.4901 1.6221 C 0 0 3 0 0 0 0.3075 1.1941 1.0816 O 0 0 -0.4453 2.8216 2.6494 C 0 0 3 0 0 0 -0.9151 0.7377 1.6863 C 0 0 3 0 0 0 -1.0391 1.4754 3.0128 C 0 0 3 0 0 0 2.0936 2.4810 2.0829 C 0 0 2.2998 1.5885 3.1728 O 0 0 4.5270 2.5239 3.9905 O 0 0 4.5407 0.4511 2.3946 O 0 0 2.6458 2.0375 6.3683 O 0 0 3.7164 -0.0865 7.4615 O 0 0 2.1351 -2.4482 4.9930 O 0 0 -0.3747 -1.9592 5.5486 O 0 0 1.4112 -2.3695 7.4183 O 0 0 -0.2562 0.8402 4.0122 O 0 0 0.0011 3.5687 3.7591 O 0 0 3.2661 -2.2607 1.6355 H 0 0 -3.0439 -1.0279 1.9400 H 0 0 0.6351 -6.0034 2.0871 H 0 0 -1.0113 -5.4192 2.1503 H 0 0 0.5649 3.2035 0.7921 H 0 0 -1.2199 3.4144 2.1465 H 0 0 -1.7266 1.0237 1.0050 H 0 0 -2.0701 1.5322 3.3748 H 0 0 2.4013 3.4840 2.3952 H 0 0 2.7329 2.1641 1.2516 H 0 0 4.1326 3.0285 4.7331 H 0 0 2.1343 2.4587 5.6461 H 0 0 3.0882 -2.3759 5.2125 H 0 0 0.8032 -2.2011 8.1692 H 0 0 -0.3868 1.3309 4.8413 H 0 0 0.6713 3.0426 4.2254 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 241 > 8.67145 > -6.69165 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3296 3.2670 -6.3091 N 0 0 0.6360 3.2597 -5.3599 C 0 0 -1.4279 2.4769 -6.1321 C 0 0 0.6814 2.5591 -4.2102 N 0 0 -1.4784 1.7037 -4.9626 C 0 0 -0.4168 1.7991 -4.0753 C 0 0 -2.4208 0.8208 -4.4937 N 0 0 -1.9442 0.3882 -3.3457 C 0 0 -0.7332 0.9525 -3.0448 N 0 0 -2.4392 2.4486 -7.0732 N 0 0 1.7498 1.2311 6.9353 P 0 0 0.7168 0.4338 5.9887 O 0 0 0.8879 -0.9165 5.1218 P 0 0 -0.4807 -1.0229 4.2756 O 0 0 -0.9607 -2.0059 3.0891 P 0 0 -0.6444 -0.7092 -0.1381 C 0 0 3 0 0 0 -0.8011 0.5975 -0.7260 O 0 0 0.0614 -1.5603 -1.1916 C 0 0 3 0 0 0 0.0770 0.7165 -1.8623 C 0 0 3 0 0 0 0.9378 -0.5437 -1.8887 C 0 0 3 0 0 0 0.0953 -0.5413 1.1886 C 0 0 0.1205 -1.7641 1.9102 O 0 0 -0.5740 -3.4777 3.6370 O 0 0 -2.3961 -1.8524 2.6789 O 0 0 1.9987 -0.5160 4.0180 O 0 0 1.2245 -2.1356 5.9303 O 0 0 0.8698 2.4101 7.6027 O 0 0 2.9847 1.7170 6.2321 O 0 0 2.0461 0.2313 8.1693 O 0 0 1.3045 -0.9667 -3.1869 O 0 0 0.8287 -2.6214 -0.6609 O 0 0 1.4861 3.9051 -5.5527 H 0 0 -2.4338 -0.3269 -2.6989 H 0 0 -2.3656 3.0214 -7.9026 H 0 0 -3.2513 1.8608 -6.9428 H 0 0 -1.6397 -1.1227 0.0586 H 0 0 -0.6593 -1.9870 -1.8990 H 0 0 0.6968 1.6070 -1.7089 H 0 0 1.8598 -0.3916 -1.3144 H 0 0 -0.3779 0.2428 1.7919 H 0 0 1.1281 -0.2165 1.0265 H 0 0 -1.1586 -3.9048 4.2987 H 0 0 1.8525 0.2817 3.4665 H 0 0 0.0519 2.1736 8.0894 H 0 0 1.2915 -0.1149 8.6916 H 0 0 1.8251 -0.2513 -3.5904 H 0 0 0.2292 -3.1829 -0.1401 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 242 > 8.70246 > -6.66064 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7291 0.4117 0.2915 N 0 0 -2.7746 0.1089 -0.6184 C 0 0 -3.3631 0.5706 1.5958 C 0 0 -1.4548 -0.0693 -0.4246 N 0 0 -2.0035 0.4046 1.9040 C 0 0 -1.1330 0.0933 0.8683 C 0 0 -1.3262 0.4954 3.0950 N 0 0 -0.0714 0.2447 2.7925 C 0 0 0.0996 -0.0153 1.4545 N 0 0 -4.3019 0.8811 2.5620 N 0 0 4.6576 -4.7501 -3.6826 P 0 0 5.8792 -4.5931 -2.6402 O 0 0 6.1227 -3.5602 -1.4234 P 0 0 5.9384 -2.1141 -2.1157 O 0 0 5.6008 -0.6535 -1.5169 P 0 0 1.6637 -1.0098 -1.3908 C 0 0 3 0 0 0 1.3835 0.1149 -0.5291 O 0 0 1.5312 -2.2640 -0.5331 C 0 0 3 0 0 0 1.3871 -0.3076 0.8466 C 0 0 3 0 0 0 1.8340 -1.7670 0.8650 C 0 0 3 0 0 0 3.0424 -0.8051 -2.0183 C 0 0 4.0636 -0.7807 -1.0294 O 0 0 6.4304 -0.6166 -0.1293 O 0 0 5.8917 0.4855 -2.4499 O 0 0 4.7959 -3.7256 -0.5163 O 0 0 7.4148 -3.7400 -0.6825 O 0 0 4.7629 -3.4293 -4.6094 O 0 0 3.3090 -4.9553 -3.0564 O 0 0 5.1174 -5.9363 -4.6781 O 0 0 1.2473 -2.5445 1.8866 O 0 0 0.2008 -2.7691 -0.6161 O 0 0 -3.1210 -0.0059 -1.6397 H 0 0 0.7531 0.2330 3.4927 H 0 0 -5.2720 0.9904 2.2997 H 0 0 -4.0285 0.9961 3.5285 H 0 0 0.9147 -0.9965 -2.1907 H 0 0 2.1896 -3.0771 -0.8480 H 0 0 2.1187 0.3181 1.3724 H 0 0 2.9191 -1.7867 1.0211 H 0 0 3.0680 0.1525 -2.5493 H 0 0 3.2546 -1.6096 -2.7298 H 0 0 6.4623 0.2210 0.3800 H 0 0 4.7226 -4.4999 0.0812 H 0 0 5.6104 -3.2361 -5.0635 H 0 0 5.0211 -6.8670 -4.3840 H 0 0 1.5228 -3.4665 1.7474 H 0 0 -0.4182 -2.0405 -0.4496 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 243 > 8.74404 > -6.61906 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3380 -3.2725 4.1269 N 0 0 -4.6416 -2.6101 2.9857 C 0 0 -3.0290 -3.5474 4.3960 C 0 0 -3.8100 -2.1587 2.0265 N 0 0 -2.0788 -3.1186 3.4560 C 0 0 -2.5353 -2.4517 2.3285 C 0 0 -0.7099 -3.2316 3.4279 N 0 0 -0.3404 -2.6452 2.3089 C 0 0 -1.4091 -2.1606 1.6031 N 0 0 -2.6689 -4.2196 5.5488 N 0 0 2.5707 3.5769 -2.1467 P 0 0 1.8304 2.5218 -3.1152 O 0 0 0.7569 2.7096 -4.3038 P 0 0 0.4195 1.2135 -4.7975 O 0 0 -0.5305 0.0273 -4.2619 P 0 0 0.7028 -0.9452 -0.6522 C 0 0 3 0 0 0 -0.3000 -1.9647 -0.4689 O 0 0 0.3143 0.2092 0.2665 C 0 0 3 0 0 0 -1.3812 -1.4528 0.3322 C 0 0 3 0 0 0 -1.1773 0.0491 0.4789 C 0 0 3 0 0 0 0.8556 -0.6558 -2.1445 C 0 0 -0.3113 -0.0370 -2.6630 O 0 0 -2.0193 0.6441 -4.4057 O 0 0 -0.3517 -1.2785 -4.9825 O 0 0 -0.5802 3.1937 -3.5354 O 0 0 1.2089 3.6322 -5.3989 O 0 0 3.2502 4.6340 -3.1644 O 0 0 3.5332 2.9636 -1.1716 O 0 0 1.3819 4.4293 -1.4614 O 0 0 -1.9050 0.7270 -0.5400 O 0 0 0.6867 1.4859 -0.2029 O 0 0 -5.6967 -2.4177 2.8237 H 0 0 0.6809 -2.5457 1.9678 H 0 0 -3.3838 -4.5123 6.2009 H 0 0 -1.6984 -4.4226 5.7465 H 0 0 1.6527 -1.3726 -0.3088 H 0 0 0.8169 0.0568 1.2296 H 0 0 -2.3106 -1.6988 -0.1936 H 0 0 -1.5066 0.4592 1.4391 H 0 0 1.0209 -1.5954 -2.6823 H 0 0 1.7113 0.0013 -2.3220 H 0 0 -2.2271 1.4998 -3.9750 H 0 0 -0.9038 2.6713 -2.7711 H 0 0 2.6832 5.0861 -3.8248 H 0 0 0.9014 4.0426 -0.6987 H 0 0 -2.8502 0.5618 -0.3817 H 0 0 0.1609 1.6759 -0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 244 > 8.75571 > -6.60739 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0495 -1.7901 0.4435 N 0 0 6.3245 -1.5095 -0.6638 C 0 0 6.3898 -2.0214 1.6141 C 0 0 4.9878 -1.4212 -0.7939 N 0 0 4.9877 -1.9553 1.5844 C 0 0 4.3725 -1.6604 0.3747 C 0 0 4.0533 -2.1304 2.5747 N 0 0 2.8941 -1.9426 1.9840 C 0 0 3.0292 -1.6679 0.6441 N 0 0 7.0860 -2.3058 2.7738 N 0 0 -0.2570 5.0911 -0.9947 P 0 0 -0.6263 3.8621 -1.9718 O 0 0 -1.0495 2.3344 -1.6712 P 0 0 -1.1017 1.6376 -3.1255 O 0 0 -1.3242 0.1073 -3.5884 P 0 0 2.2161 -1.3242 -2.5772 C 0 0 3 0 0 0 2.3344 -0.5801 -1.3421 O 0 0 1.8786 -2.7621 -2.1939 C 0 0 3 0 0 0 1.9042 -1.3960 -0.2374 C 0 0 3 0 0 0 1.2082 -2.6088 -0.8459 C 0 0 3 0 0 0 1.1798 -0.6293 -3.4601 C 0 0 -0.1230 -0.7276 -2.9011 O 0 0 -2.6266 -0.3573 -2.7493 O 0 0 -1.4553 -0.0792 -5.0728 O 0 0 0.2706 1.7033 -0.9860 O 0 0 -2.3029 2.1829 -0.8591 O 0 0 -1.5023 5.1607 0.0344 O 0 0 0.0286 6.3872 -1.6960 O 0 0 0.9568 4.5516 -0.0752 O 0 0 1.2551 -3.7840 -0.0666 O 0 0 3.0963 -3.4920 -2.0605 O 0 0 6.8988 -1.3320 -1.5666 H 0 0 1.9280 -1.9947 2.4675 H 0 0 8.0960 -2.3446 2.7536 H 0 0 6.5968 -2.4796 3.6414 H 0 0 3.1890 -1.2642 -3.0784 H 0 0 1.2646 -3.2835 -2.9340 H 0 0 1.1951 -0.8035 0.3531 H 0 0 0.1524 -2.3619 -1.0073 H 0 0 1.1643 -1.0909 -4.4527 H 0 0 1.4315 0.4312 -3.5675 H 0 0 -2.6189 -0.2645 -1.7730 H 0 0 1.1295 1.7744 -1.4541 H 0 0 -1.7411 4.3569 0.5434 H 0 0 1.8660 4.5509 -0.4429 H 0 0 0.8064 -3.5953 0.7751 H 0 0 2.8707 -4.3643 -1.6946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 245 > 8.8929 > -6.4702 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5172 2.6206 -6.1982 N 0 0 1.5100 2.1268 -5.4211 C 0 0 -0.7738 2.4716 -5.7830 C 0 0 1.4159 1.4800 -4.2428 N 0 0 -0.9818 1.8073 -4.5643 C 0 0 0.1317 1.3551 -3.8718 C 0 0 -2.1326 1.4954 -3.8831 N 0 0 -1.7299 0.8632 -2.8014 C 0 0 -0.3659 0.7505 -2.7451 N 0 0 -1.8228 2.9571 -6.5410 N 0 0 2.1948 0.7493 5.4751 P 0 0 0.7171 0.4916 4.8834 O 0 0 -0.7354 0.4345 5.5852 P 0 0 -1.7214 -0.0291 4.3950 O 0 0 -1.6211 -1.1622 3.2501 P 0 0 -0.7210 -1.1313 -0.0646 C 0 0 3 0 0 0 -0.2847 0.1932 -0.4550 O 0 0 -0.4574 -2.0341 -1.2681 C 0 0 3 0 0 0 0.4294 0.1135 -1.7052 C 0 0 3 0 0 0 0.7299 -1.3642 -1.9242 C 0 0 3 0 0 0 0.0114 -1.5187 1.2195 C 0 0 -0.4118 -0.6764 2.2908 O 0 0 -1.0146 -2.4432 4.0304 O 0 0 -2.9200 -1.4307 2.5460 O 0 0 -0.6444 -0.8709 6.5350 O 0 0 -1.1426 1.6940 6.2916 O 0 0 2.3738 -0.3952 6.6032 O 0 0 3.2873 0.7665 4.4457 O 0 0 2.0724 2.1087 6.3392 O 0 0 0.8730 -1.7185 -3.2841 O 0 0 -0.2050 -3.3858 -0.9392 O 0 0 2.5160 2.2726 -5.7996 H 0 0 -2.3836 0.4687 -2.0357 H 0 0 -2.7783 2.8454 -6.2302 H 0 0 -1.6323 3.4290 -7.4143 H 0 0 -1.7961 -1.0699 0.1328 H 0 0 -1.3179 -2.0242 -1.9472 H 0 0 1.3502 0.6990 -1.6070 H 0 0 1.6568 -1.6390 -1.4059 H 0 0 -0.1761 -2.5619 1.4912 H 0 0 1.0915 -1.3769 1.1132 H 0 0 -0.1773 -2.3407 4.5308 H 0 0 -1.3847 -1.0611 7.1496 H 0 0 1.7065 -0.4630 7.3189 H 0 0 2.0895 2.9708 5.8716 H 0 0 0.9514 -2.6867 -3.3266 H 0 0 0.6575 -3.4405 -0.4945 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 246 > 8.93159 > -6.43151 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3813 3.9692 -1.7867 N 0 0 2.9864 2.7698 -1.9552 C 0 0 1.0194 4.0113 -1.7158 C 0 0 2.4237 1.5517 -2.0707 N 0 0 0.3355 2.7907 -1.8239 C 0 0 1.0861 1.6384 -1.9961 C 0 0 -1.0025 2.4899 -1.7865 N 0 0 -1.0646 1.1817 -1.9232 C 0 0 0.1724 0.6132 -2.0572 N 0 0 0.3557 5.2112 -1.5413 N 0 0 -3.0140 -0.6731 2.7192 P 0 0 -2.0499 -0.0789 3.8690 O 0 0 -0.5061 0.3937 3.8553 P 0 0 0.2573 -0.7967 3.0772 O 0 0 1.7884 -0.9281 2.5815 P 0 0 0.1321 -1.6334 -0.0540 C 0 0 3 0 0 0 1.1662 -1.1825 -0.9592 O 0 0 -1.0560 -2.0640 -0.9263 C 0 0 3 0 0 0 0.5259 -0.7890 -2.1861 C 0 0 3 0 0 0 -0.5550 -1.8471 -2.3441 C 0 0 3 0 0 0 0.7080 -2.6909 0.8777 C 0 0 1.8289 -2.2331 1.6285 O 0 0 1.9749 0.3043 1.5494 O 0 0 2.8089 -0.9486 3.6827 O 0 0 -0.5019 1.6117 2.7916 O 0 0 0.0521 0.7379 5.2045 O 0 0 -4.4803 -0.5899 3.3958 O 0 0 -2.6403 -2.0347 2.2138 O 0 0 -3.0580 0.4925 1.6011 O 0 0 -1.5661 -1.5003 -3.2641 O 0 0 -1.4147 -3.4234 -0.7335 O 0 0 4.0697 2.7953 -2.0024 H 0 0 -1.9838 0.6142 -1.9214 H 0 0 -0.6534 5.2388 -1.4860 H 0 0 0.8848 6.0694 -1.4680 H 0 0 -0.1676 -0.7503 0.5197 H 0 0 -1.9416 -1.4621 -0.6973 H 0 0 1.2473 -0.8516 -3.0091 H 0 0 -0.0918 -2.7748 -2.7055 H 0 0 1.0659 -3.5467 0.2955 H 0 0 -0.0485 -3.0551 1.5794 H 0 0 2.2031 1.1895 1.9044 H 0 0 0.3086 2.1553 2.6959 H 0 0 -5.2409 -0.9977 2.9295 H 0 0 -2.2933 0.5988 0.9961 H 0 0 -2.2475 -2.1928 -3.2269 H 0 0 -2.1308 -3.6286 -1.3584 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 247 > 9.1773 > -6.1858 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1964 4.0371 -0.7632 N 0 0 1.3440 3.3205 -0.7171 C 0 0 -0.9265 3.4432 -1.2606 C 0 0 1.5588 2.0487 -1.1049 N 0 0 -0.8089 2.1132 -1.6925 C 0 0 0.4305 1.5018 -1.5848 C 0 0 -1.7281 1.2433 -2.2226 N 0 0 -1.0667 0.1221 -2.4191 C 0 0 0.2474 0.2221 -2.0509 N 0 0 -2.1229 4.1324 -1.3252 N 0 0 -0.6134 3.0911 3.6091 P 0 0 -0.5170 1.4799 3.6414 O 0 0 -0.1861 0.4022 2.4852 P 0 0 -0.3276 -1.0189 3.2424 O 0 0 -0.3826 -2.5194 2.6434 P 0 0 0.4586 -2.4058 -0.5699 C 0 0 3 0 0 0 1.3837 -1.3023 -0.7060 O 0 0 0.2763 -2.9941 -1.9734 C 0 0 3 0 0 0 1.2708 -0.8066 -2.0510 C 0 0 3 0 0 0 1.0890 -2.0743 -2.8738 C 0 0 3 0 0 0 0.9565 -3.3415 0.5223 C 0 0 0.9692 -2.6450 1.7655 O 0 0 -0.0772 -3.4430 3.9353 O 0 0 -1.6663 -2.8529 1.9391 O 0 0 -1.4936 0.4601 1.5368 O 0 0 1.1212 0.6193 1.7830 O 0 0 -1.6433 3.3988 2.4015 O 0 0 -0.9708 3.7411 4.9133 O 0 0 0.8109 3.5525 2.9984 O 0 0 0.5005 -1.8520 -4.1375 O 0 0 0.7411 -4.3317 -2.0876 O 0 0 2.2045 3.8417 -0.3118 H 0 0 -1.5040 -0.7834 -2.8142 H 0 0 -2.1669 5.0892 -1.0020 H 0 0 -2.9543 3.6891 -1.6918 H 0 0 -0.4874 -1.9506 -0.2558 H 0 0 -0.7835 -3.0110 -2.2473 H 0 0 2.2088 -0.3123 -2.3294 H 0 0 2.0768 -2.5181 -3.0527 H 0 0 1.9872 -3.6536 0.3276 H 0 0 0.3300 -4.2345 0.6122 H 0 0 0.7270 -3.2619 4.4668 H 0 0 -1.4924 -0.0400 0.6936 H 0 0 -2.6056 3.3004 2.5627 H 0 0 1.5948 3.5712 3.5875 H 0 0 0.3533 -2.7209 -4.5485 H 0 0 1.6901 -4.3452 -1.8773 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 248 > 9.25592 > -6.10718 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2773 4.5425 -1.4760 N 0 0 1.4448 3.8604 -1.4080 C 0 0 -0.8647 3.8577 -1.7731 C 0 0 1.6640 2.5452 -1.5980 N 0 0 -0.7444 2.4761 -1.9872 C 0 0 0.5168 1.9102 -1.8862 C 0 0 -1.6777 1.5163 -2.2865 N 0 0 -1.0016 0.3886 -2.3538 C 0 0 0.3350 0.5690 -2.1257 N 0 0 -2.0817 4.5083 -1.8495 N 0 0 0.0715 2.0925 2.6804 P 0 0 -0.4991 1.1038 3.8251 O 0 0 -1.3295 -0.2756 3.7041 P 0 0 -0.3245 -1.2873 2.9532 O 0 0 -0.5377 -2.7802 2.3785 P 0 0 0.9342 -1.5862 -0.1123 C 0 0 3 0 0 0 1.7745 -0.5620 -0.6894 O 0 0 0.4759 -2.4868 -1.2669 C 0 0 3 0 0 0 1.3939 -0.4222 -2.0697 C 0 0 3 0 0 0 1.1304 -1.8613 -2.4886 C 0 0 3 0 0 0 1.6808 -2.2408 1.0415 C 0 0 0.8987 -3.1885 1.7543 O 0 0 -0.6215 -3.6881 3.7141 O 0 0 -1.6988 -2.9473 1.4422 O 0 0 -1.3673 -0.8308 5.2214 O 0 0 -2.6766 -0.1359 3.0570 O 0 0 -1.2645 2.6411 1.9560 O 0 0 1.0866 1.4718 1.7675 O 0 0 0.5950 3.3675 3.5239 O 0 0 0.3711 -1.9826 -3.6712 O 0 0 0.9076 -3.8304 -1.1176 O 0 0 2.3200 4.4542 -1.1677 H 0 0 -1.4455 -0.5752 -2.5565 H 0 0 -2.1267 5.5048 -1.6857 H 0 0 -2.9269 3.9981 -2.0677 H 0 0 0.0526 -1.0629 0.2761 H 0 0 -0.6167 -2.5040 -1.3365 H 0 0 2.2354 -0.0086 -2.6377 H 0 0 2.0939 -2.3558 -2.6708 H 0 0 2.0381 -1.4798 1.7447 H 0 0 2.5805 -2.7476 0.6747 H 0 0 -1.4651 -3.7176 4.2137 H 0 0 -0.5216 -0.9445 5.7050 H 0 0 -1.1741 3.2083 1.1612 H 0 0 1.0776 4.0806 3.0543 H 0 0 0.1893 -2.9280 -3.8074 H 0 0 0.6296 -4.3170 -1.9122 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 249 > 9.88066 > -5.48244 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4313 3.7258 -1.0261 N 0 0 2.7267 3.1777 -0.0083 C 0 0 4.0148 2.8969 -1.9389 C 0 0 2.5028 1.8761 0.2560 N 0 0 3.8377 1.5168 -1.7546 C 0 0 3.0917 1.0962 -0.6651 C 0 0 4.2802 0.4377 -2.4756 N 0 0 3.8124 -0.6166 -1.8400 C 0 0 3.0806 -0.2789 -0.7359 N 0 0 4.7480 3.4078 -2.9936 N 0 0 -5.6742 2.9122 1.3218 P 0 0 -4.9084 1.5574 1.7464 O 0 0 -4.2927 0.3480 0.8735 P 0 0 -3.6730 -0.6371 1.9941 O 0 0 -2.8814 -2.0367 1.8409 P 0 0 0.3434 -2.1550 -0.3508 C 0 0 3 0 0 0 0.9867 -0.9190 0.0390 O 0 0 1.4589 -3.1395 -0.6802 C 0 0 3 0 0 0 2.4016 -1.1320 0.2205 C 0 0 3 0 0 0 2.5847 -2.6484 0.2057 C 0 0 3 0 0 0 -0.5336 -2.6124 0.8114 C 0 0 -1.5649 -1.6480 0.9904 O 0 0 -2.3225 -2.3085 3.3339 O 0 0 -3.7025 -3.1552 1.2678 O 0 0 -5.5959 -0.4538 0.3531 O 0 0 -3.3277 0.7583 -0.1998 O 0 0 -6.8874 2.4001 0.3839 O 0 0 -6.0964 3.7949 2.4587 O 0 0 -4.6694 3.6142 0.2673 O 0 0 3.8604 -3.1154 -0.1609 O 0 0 1.8103 -3.0103 -2.0530 O 0 0 2.2834 3.8831 0.6861 H 0 0 3.9860 -1.6351 -2.1546 H 0 0 4.8646 4.4079 -3.0857 H 0 0 5.1840 2.7906 -3.6654 H 0 0 -0.2814 -1.9241 -1.2212 H 0 0 1.2014 -4.1881 -0.5039 H 0 0 2.6821 -0.7487 1.2096 H 0 0 2.3887 -3.0196 1.2205 H 0 0 0.0316 -2.6723 1.7467 H 0 0 -0.9820 -3.5877 0.5956 H 0 0 -1.7971 -1.6088 3.7765 H 0 0 -6.1017 -0.0916 -0.4051 H 0 0 -7.6974 2.0445 0.8077 H 0 0 -3.8961 4.1113 0.6089 H 0 0 4.5090 -2.6857 0.4225 H 0 0 1.0379 -3.2791 -2.5789 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 250 > 10.16673 > -5.19637 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.6601 3.5069 4.1899 N 0 0 -3.7829 3.6020 3.1635 C 0 0 -4.6279 2.3932 4.9770 C 0 0 -2.8370 2.7238 2.7805 N 0 0 -3.6738 1.4130 4.6607 C 0 0 -2.8366 1.6439 3.5773 C 0 0 -3.3883 0.2028 5.2451 N 0 0 -2.3986 -0.2929 4.5348 C 0 0 -2.0286 0.5407 3.5101 N 0 0 -5.5026 2.2492 6.0378 N 0 0 1.4890 5.3446 -1.3520 P 0 0 0.6639 5.0979 -2.7137 O 0 0 -0.5775 4.1338 -3.0740 P 0 0 -0.2067 2.7068 -2.4177 O 0 0 -0.9995 1.3004 -2.4305 P 0 0 -0.2934 1.5993 0.7624 C 0 0 3 0 0 0 -1.3277 0.7331 1.2663 O 0 0 0.4679 2.0713 1.9964 C 0 0 3 0 0 0 -0.9552 0.2544 2.5722 C 0 0 3 0 0 0 0.3761 0.8971 2.9507 C 0 0 3 0 0 0 0.5271 0.8436 -0.2812 C 0 0 -0.2753 0.3459 -1.3478 O 0 0 -2.4297 1.6478 -1.7594 O 0 0 -1.1247 0.6803 -3.7934 O 0 0 -1.7736 4.6828 -2.1345 O 0 0 -0.9148 4.0811 -4.5358 O 0 0 2.3917 6.6512 -1.6506 O 0 0 2.2801 4.1569 -0.8858 O 0 0 0.3990 5.8718 -0.2827 O 0 0 1.4154 -0.0471 2.7106 O 0 0 1.7860 2.5078 1.7509 O 0 0 -3.8527 4.5079 2.5712 H 0 0 -1.9116 -1.2420 4.7138 H 0 0 -6.1759 2.9772 6.2342 H 0 0 -5.4772 1.4222 6.6190 H 0 0 -0.7761 2.4565 0.2845 H 0 0 -0.0793 2.9140 2.4349 H 0 0 -0.8769 -0.8373 2.5019 H 0 0 0.4430 1.1944 4.0021 H 0 0 1.0031 -0.0349 0.1636 H 0 0 1.3196 1.4705 -0.7002 H 0 0 -2.4722 2.0651 -0.8743 H 0 0 -1.6263 4.7410 -1.1665 H 0 0 1.9509 7.4740 -1.9517 H 0 0 -0.1398 6.6607 -0.5049 H 0 0 2.2511 0.3656 2.9877 H 0 0 2.3034 1.7533 1.4238 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 251 > 10.26563 > -5.09747 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3774 3.7274 -0.9781 N 0 0 2.5909 2.8740 0.0502 C 0 0 2.0265 3.2136 -2.1921 C 0 0 2.5004 1.5306 0.0617 N 0 0 1.9079 1.8182 -2.2863 C 0 0 2.1465 1.0660 -1.1474 C 0 0 1.5888 1.0009 -3.3401 N 0 0 1.6312 -0.2220 -2.8529 C 0 0 1.9347 -0.2430 -1.5196 N 0 0 1.7997 4.0443 -3.2734 N 0 0 -1.4932 2.3690 1.4044 P 0 0 -2.9161 1.6769 1.0940 O 0 0 -3.7290 0.5075 1.8536 P 0 0 -2.7940 -0.7951 1.6993 O 0 0 -2.8754 -2.2779 2.3260 P 0 0 -0.0026 -1.7864 0.3979 C 0 0 3 0 0 0 1.2660 -1.1093 0.5359 O 0 0 0.1168 -2.7442 -0.7893 C 0 0 3 0 0 0 2.0749 -1.3800 -0.6270 C 0 0 3 0 0 0 1.6121 -2.7755 -1.0335 C 0 0 3 0 0 0 -0.3095 -2.4777 1.7205 C 0 0 -1.6072 -3.0551 1.6840 O 0 0 -2.4616 -2.0650 3.8752 O 0 0 -4.1879 -2.9775 2.1248 O 0 0 -3.6002 0.8958 3.4172 O 0 0 -5.1390 0.3198 1.3745 O 0 0 -1.1794 3.2723 0.1027 O 0 0 -0.3972 1.4060 1.7582 O 0 0 -1.8042 3.4578 2.5566 O 0 0 1.9840 -3.2037 -2.3203 O 0 0 -0.5752 -2.1855 -1.9003 O 0 0 2.8691 3.3348 0.9913 H 0 0 1.4407 -1.1104 -3.4366 H 0 0 1.8942 5.0445 -3.1632 H 0 0 1.5328 3.6615 -4.1705 H 0 0 -0.7601 -1.0230 0.1914 H 0 0 -0.3087 -3.7352 -0.6073 H 0 0 3.1312 -1.3967 -0.3321 H 0 0 2.0406 -3.4889 -0.3161 H 0 0 -0.2245 -1.7710 2.5535 H 0 0 0.4161 -3.2738 1.9201 H 0 0 -3.1330 -1.7153 4.4990 H 0 0 -2.7076 1.0288 3.8011 H 0 0 -1.8390 3.9390 -0.1838 H 0 0 -2.4957 4.1343 2.3960 H 0 0 2.9495 -3.1141 -2.3917 H 0 0 -0.3940 -2.7534 -2.6686 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 252 > 10.66443 > -4.69867 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3318 4.1897 -1.9082 N 0 0 -0.2688 3.7626 -1.1864 C 0 0 -1.9082 3.3293 -2.7969 C 0 0 0.3373 2.5605 -1.2119 N 0 0 -1.3483 2.0468 -2.9004 C 0 0 -0.2591 1.7468 -2.0979 C 0 0 -1.6856 0.9647 -3.6734 N 0 0 -0.8282 0.0226 -3.3396 C 0 0 0.0619 0.4421 -2.3904 N 0 0 -3.0008 3.7151 -3.5503 N 0 0 1.4742 1.5238 3.5625 P 0 0 -0.0498 1.4331 4.0778 O 0 0 -1.3021 0.5125 3.6501 P 0 0 -0.8669 -0.9979 4.0220 O 0 0 -0.5752 -2.2631 3.0599 P 0 0 0.2483 -1.9182 -0.2577 C 0 0 3 0 0 0 0.6732 -0.5407 -0.3868 O 0 0 0.5164 -2.5952 -1.6016 C 0 0 3 0 0 0 1.1193 -0.3014 -1.7318 C 0 0 3 0 0 0 1.5352 -1.6753 -2.2399 C 0 0 3 0 0 0 0.9724 -2.5145 0.9445 C 0 0 0.6234 -1.7628 2.1018 O 0 0 0.1404 -3.3258 4.0457 O 0 0 -1.7920 -2.7898 2.3552 O 0 0 -2.4135 0.8639 4.7709 O 0 0 -1.7694 0.7047 2.2362 O 0 0 1.3509 1.5135 1.9506 O 0 0 2.2500 2.6883 4.1066 O 0 0 2.1237 0.0843 3.8999 O 0 0 1.5893 -1.7946 -3.6439 O 0 0 1.0144 -3.9138 -1.4716 O 0 0 0.1487 4.4866 -0.4950 H 0 0 -0.8268 -0.9729 -3.7590 H 0 0 -3.4290 3.0734 -4.2039 H 0 0 -3.3822 4.6444 -3.4377 H 0 0 -0.8294 -1.8911 -0.0615 H 0 0 -0.4031 -2.6508 -2.1935 H 0 0 1.9898 0.3649 -1.7060 H 0 0 2.5307 -1.9283 -1.8517 H 0 0 2.0574 -2.4316 0.8265 H 0 0 0.7152 -3.5676 1.0965 H 0 0 0.9282 -3.0406 4.5557 H 0 0 -2.1790 0.7632 5.7179 H 0 0 0.8786 0.7725 1.5144 H 0 0 2.4365 -0.0930 4.8124 H 0 0 2.2033 -1.1157 -3.9717 H 0 0 1.2323 -4.2317 -2.3645 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 253 > 10.81264 > -4.55046 > BEST > 254 > MMFF $$$$ APBD9 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2486 -3.3594 -1.1210 N 0 0 -2.1485 -2.0276 -1.3440 C 0 0 -1.7313 -3.8687 0.0334 C 0 0 -1.5883 -1.0833 -0.5642 N 0 0 -1.1211 -2.9647 0.9158 C 0 0 -1.0847 -1.6246 0.5565 C 0 0 -0.5294 -3.1548 2.1399 N 0 0 -0.1526 -1.9553 2.5255 C 0 0 -0.4407 -0.9933 1.5903 N 0 0 -1.8178 -5.2183 0.3157 N 0 0 -2.1321 5.7940 2.3508 P 0 0 -0.5559 5.9124 2.6556 O 0 0 0.7463 6.2033 1.7527 P 0 0 0.4737 5.4509 0.3517 O 0 0 1.4579 5.1329 -0.8884 P 0 0 0.5558 2.3266 0.6373 C 0 0 3 0 0 0 -0.1640 1.0838 0.4795 O 0 0 1.1509 2.3051 2.0501 C 0 0 3 0 0 0 -0.2132 0.4280 1.7604 C 0 0 3 0 0 0 1.0912 0.8377 2.4323 C 0 0 3 0 0 0 1.5241 2.4893 -0.5268 C 0 0 2.1950 3.7408 -0.5206 O 0 0 0.4422 4.7814 -2.0965 O 0 0 2.4011 6.2596 -1.2031 O 0 0 0.6087 7.7691 1.3710 O 0 0 2.0467 5.8518 2.4147 O 0 0 -2.4311 6.9580 1.2697 O 0 0 -3.0126 5.8487 3.5654 O 0 0 -2.2965 4.4390 1.4864 O 0 0 2.1825 0.1358 1.8422 O 0 0 2.4442 2.8531 2.1753 O 0 0 -2.5789 -1.6760 -2.2753 H 0 0 0.3296 -1.7271 3.4660 H 0 0 -2.2723 -5.8385 -0.3401 H 0 0 -1.4387 -5.5900 1.1758 H 0 0 -0.1942 3.1187 0.5856 H 0 0 0.4869 2.8727 2.7138 H 0 0 -1.0813 0.8219 2.3043 H 0 0 1.1065 0.6645 3.5123 H 0 0 1.0083 2.3499 -1.4828 H 0 0 2.2858 1.7022 -0.4963 H 0 0 -0.2672 4.1199 -1.9544 H 0 0 -0.2115 8.0859 0.9374 H 0 0 -1.9557 6.9407 0.4117 H 0 0 -2.3212 3.5783 1.9562 H 0 0 2.9884 0.4038 2.3158 H 0 0 3.0455 2.3559 1.5962 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD9 > 11 > 254 > 13.58183 > -1.78127 > BEST > 254 > MMFF $$$$ APBD10 SciTegic09011323123D 11 10 0 0 0 0 999 V2000 -1.8481 0.2343 0.8815 O 0 0 -0.8402 0.4964 -0.0868 C 0 0 0.3785 -0.3703 0.1932 C 0 0 1.4279 -0.1113 -0.7814 N 0 0 -2.0848 -0.7062 0.8103 H 0 0 -0.5889 1.5605 -0.0283 H 0 0 -1.2560 0.2975 -1.0804 H 0 0 0.0989 -1.4292 0.1618 H 0 0 0.7493 -0.1773 1.2063 H 0 0 1.7116 0.8664 -0.7301 H 0 0 2.2530 -0.6608 -0.5449 H 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 10 1 0 4 11 1 0 M END > APBD10 > 12 > 1 > 0 > -2.56321 > BEST > 3 > MMFF $$$$ APBD10 SciTegic09011323123D 11 10 0 0 0 0 999 V2000 -1.4909 0.7299 0.7125 O 0 0 -1.0250 -0.2835 -0.1693 C 0 0 0.4372 -0.6071 0.1064 C 0 0 1.2908 0.5161 -0.2675 N 0 0 -1.3718 0.4052 1.6212 H 0 0 -1.6452 -1.1731 -0.0185 H 0 0 -1.1736 0.0580 -1.1990 H 0 0 0.7356 -1.4862 -0.4734 H 0 0 0.5855 -0.8274 1.1689 H 0 0 1.0283 1.3393 0.2731 H 0 0 2.2561 0.3048 -0.0183 H 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 10 1 0 4 11 1 0 M END > APBD10 > 12 > 2 > 0.68706 > -1.87615 > BEST > 3 > MMFF $$$$ APBD10 SciTegic09011323123D 11 10 0 0 0 0 999 V2000 -1.7488 -0.1556 0.3390 O 0 0 -0.7031 0.8056 0.4027 C 0 0 0.6587 0.1236 0.4011 C 0 0 0.9155 -0.5164 -0.8852 N 0 0 -1.6509 -0.7468 1.1048 H 0 0 -0.8111 1.4916 -0.4438 H 0 0 -0.8344 1.3859 1.3219 H 0 0 0.7012 -0.6399 1.1847 H 0 0 1.4423 0.8627 0.5972 H 0 0 1.8535 -0.9148 -0.8829 H 0 0 0.9042 0.1841 -1.6255 H 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 10 1 0 4 11 1 0 M END > APBD10 > 12 > 3 > 0.76553 > -1.79768 > BEST > 3 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6618 -2.4616 0.0008 O 0 0 2.2099 -1.1137 -0.0122 C 0 0 0.6871 -1.1074 -0.0289 C 0 0 0.1933 0.2665 -0.0520 N 0 0 -1.2663 0.3030 -0.0600 C 0 0 -1.7515 1.7465 -0.0752 C 0 0 -3.1731 1.7512 -0.0921 O 0 0 3.6339 -2.4361 0.0097 H 0 0 2.5976 -0.6108 0.8802 H 0 0 2.6157 -0.6212 -0.9023 H 0 0 0.3358 -1.6600 -0.9090 H 0 0 0.3136 -1.6444 0.8520 H 0 0 0.5449 0.7714 0.7613 H 0 0 -1.6619 -0.2176 -0.9408 H 0 0 -1.6769 -0.2072 0.8203 H 0 0 -1.4149 2.2862 0.8164 H 0 0 -1.3931 2.2732 -0.9661 H 0 0 -3.4548 2.6819 -0.1030 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 1 > 0 > -1.48101 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6882 -2.1792 0.2000 O 0 0 2.0208 -0.9277 0.3034 C 0 0 0.6157 -1.0445 -0.2748 C 0 0 -0.0849 0.2299 -0.1435 N 0 0 -1.4371 0.1506 -0.6998 C 0 0 -2.1404 1.4960 -0.5565 C 0 0 -2.4108 1.7745 0.8112 O 0 0 2.7335 -2.4096 -0.7437 H 0 0 1.9882 -0.6525 1.3627 H 0 0 2.6144 -0.1758 -0.2276 H 0 0 0.6801 -1.3497 -1.3266 H 0 0 0.0762 -1.8399 0.2538 H 0 0 0.4400 0.9614 -0.6225 H 0 0 -1.3925 -0.1185 -1.7612 H 0 0 -2.0094 -0.6160 -0.1646 H 0 0 -1.5490 2.3167 -0.9764 H 0 0 -3.0997 1.4709 -1.0828 H 0 0 -1.5603 1.7613 1.2826 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 2 > 0.91577 > -0.56524 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6835 -2.2550 -0.1782 O 0 0 2.0056 -1.0327 -0.4399 C 0 0 0.6570 -1.0300 0.2698 C 0 0 -0.0484 0.2195 -0.0034 N 0 0 -1.3560 0.2426 0.6554 C 0 0 -2.0643 1.5652 0.3818 C 0 0 -2.5023 1.6335 -0.9686 O 0 0 2.8114 -2.3188 0.7837 H 0 0 1.8806 -0.9456 -1.5243 H 0 0 2.6401 -0.2067 -0.1011 H 0 0 0.0707 -1.8941 -0.0665 H 0 0 0.8171 -1.1553 1.3476 H 0 0 -0.1680 0.3295 -1.0096 H 0 0 -1.2239 0.1331 1.7377 H 0 0 -1.9724 -0.5869 0.2895 H 0 0 -2.9526 1.6442 1.0164 H 0 0 -1.4240 2.4281 0.5950 H 0 0 -1.7113 1.6354 -1.5334 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 3 > 1.09998 > -0.38103 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.5583 -2.2171 0.8215 O 0 0 2.1431 -1.2011 0.0170 C 0 0 1.0913 -0.5575 -0.8802 C 0 0 0.1476 0.2159 -0.0706 N 0 0 -0.8716 0.8514 -0.9082 C 0 0 -1.8315 1.6581 -0.0403 C 0 0 -2.6212 0.7939 0.7664 O 0 0 0.8482 -1.8020 1.3405 H 0 0 2.6325 -0.4692 0.6685 H 0 0 2.9164 -1.6727 -0.5974 H 0 0 0.5515 -1.3410 -1.4244 H 0 0 1.5902 0.0963 -1.6044 H 0 0 0.6520 0.9290 0.4557 H 0 0 -1.4332 0.0817 -1.4499 H 0 0 -0.3981 1.5208 -1.6352 H 0 0 -2.5148 2.2300 -0.6760 H 0 0 -1.3045 2.3665 0.6078 H 0 0 -2.0101 0.2630 1.3054 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 4 > 1.46844 > -0.01257 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.5612 1.4336 0.6124 O 0 0 2.4312 0.2794 -0.2071 C 0 0 1.2500 -0.5598 0.2669 C 0 0 -0.0074 0.1403 -0.0035 N 0 0 -1.1594 -0.6508 0.4340 C 0 0 -2.4520 0.0931 0.1189 C 0 0 -2.6560 0.1271 -1.2874 O 0 0 3.3292 1.9315 0.2840 H 0 0 2.3128 0.5922 -1.2500 H 0 0 3.3554 -0.3015 -0.1220 H 0 0 1.3436 -0.7425 1.3437 H 0 0 1.2636 -1.5226 -0.2565 H 0 0 -0.0858 0.3328 -1.0020 H 0 0 -1.1021 -0.8209 1.5149 H 0 0 -1.1616 -1.6209 -0.0768 H 0 0 -2.4305 1.1187 0.5026 H 0 0 -3.3005 -0.4300 0.5717 H 0 0 -3.4917 0.5993 -1.4428 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 5 > 1.4745 > -0.00651 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.4751 -2.2893 0.5520 O 0 0 2.0729 -1.1322 -0.0185 C 0 0 1.0642 -0.3643 -0.8671 C 0 0 0.0205 0.2079 -0.0142 N 0 0 -0.9542 0.9629 -0.8042 C 0 0 -2.0214 1.5545 0.1104 C 0 0 -2.8343 0.5254 0.6595 O 0 0 1.1394 -2.8364 -0.1783 H 0 0 2.9159 -1.4583 -0.6365 H 0 0 2.4724 -0.5131 0.7915 H 0 0 1.5873 0.4327 -1.4077 H 0 0 0.6096 -1.0438 -1.5970 H 0 0 0.4447 0.8200 0.6826 H 0 0 -1.4306 0.2968 -1.5327 H 0 0 -0.4540 1.7757 -1.3428 H 0 0 -1.5854 2.1380 0.9285 H 0 0 -2.6750 2.2188 -0.4636 H 0 0 -2.2462 -0.0822 1.1400 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 6 > 1.66685 > 0.18584 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.6825 -2.1238 -0.9646 O 0 0 2.1580 -1.2019 0.0076 C 0 0 1.0038 -0.6701 0.8504 C 0 0 0.1375 0.1823 0.0336 N 0 0 -0.9745 0.7171 0.8220 C 0 0 -1.8511 1.6130 -0.0474 C 0 0 -2.5207 0.8507 -1.0433 O 0 0 1.0265 -1.6565 -1.5096 H 0 0 2.8689 -1.7351 0.6465 H 0 0 2.7015 -0.3980 -0.5005 H 0 0 0.4237 -1.5132 1.2430 H 0 0 1.4098 -0.0980 1.6923 H 0 0 0.6823 0.9514 -0.3559 H 0 0 -1.5761 -0.1103 1.2157 H 0 0 -0.5907 1.3038 1.6644 H 0 0 -2.6111 2.1080 0.5660 H 0 0 -1.2634 2.3922 -0.5440 H 0 0 -3.0508 0.1745 -0.5881 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 7 > 1.66686 > 0.18585 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6126 -1.1153 -0.6610 O 0 0 1.5622 -1.9100 -0.1256 C 0 0 0.6571 -1.0742 0.7735 C 0 0 -0.0809 -0.0980 -0.0302 N 0 0 -0.9432 0.7363 0.8091 C 0 0 -1.6880 1.7525 -0.0509 C 0 0 -2.6247 1.1038 -0.9013 O 0 0 3.1091 -0.7427 0.0875 H 0 0 1.0038 -2.3526 -0.9572 H 0 0 2.0145 -2.7267 0.4464 H 0 0 -0.0463 -1.7401 1.2858 H 0 0 1.2632 -0.5564 1.5260 H 0 0 0.5771 0.4913 -0.5399 H 0 0 -1.6669 0.1028 1.3346 H 0 0 -0.3411 1.2718 1.5519 H 0 0 -2.2389 2.4536 0.5847 H 0 0 -1.0004 2.3350 -0.6729 H 0 0 -3.2362 0.6022 -0.3356 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 8 > 1.79514 > 0.31413 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.4330 -2.3427 -0.3456 O 0 0 1.5786 -1.2296 -0.5827 C 0 0 1.1765 -0.6021 0.7478 C 0 0 0.4226 0.6418 0.5976 N 0 0 -0.9256 0.4251 0.0770 C 0 0 -1.6951 1.7417 0.0641 C 0 0 -3.0101 1.5246 -0.4324 O 0 0 1.9370 -2.9821 0.1937 H 0 0 0.7133 -1.5839 -1.1506 H 0 0 2.1283 -0.5143 -1.2028 H 0 0 0.6272 -1.3253 1.3635 H 0 0 2.0913 -0.3805 1.3116 H 0 0 0.3562 1.0952 1.5091 H 0 0 -0.8959 0.0258 -0.9429 H 0 0 -1.4722 -0.3028 0.6892 H 0 0 -1.2052 2.4876 -0.5711 H 0 0 -1.7841 2.1567 1.0735 H 0 0 -2.9278 1.1769 -1.3368 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 9 > 1.87747 > 0.39646 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6559 -2.1806 0.4896 O 0 0 2.1664 -1.0909 -0.2819 C 0 0 0.6675 -0.9310 -0.0544 C 0 0 0.1580 0.1648 -0.8723 N 0 0 -1.2882 0.3339 -0.7586 C 0 0 -1.7250 0.9806 0.5522 C 0 0 -3.1342 1.1773 0.5417 O 0 0 2.4790 -1.9803 1.4246 H 0 0 2.3841 -1.3019 -1.3341 H 0 0 2.7167 -0.1891 0.0075 H 0 0 0.4852 -0.7545 1.0118 H 0 0 0.1665 -1.8726 -0.3101 H 0 0 0.6300 1.0333 -0.6226 H 0 0 -1.8118 -0.6185 -0.9092 H 0 0 -1.6189 0.9708 -1.5883 H 0 0 -1.2438 1.9532 0.6995 H 0 0 -1.4888 0.3474 1.4120 H 0 0 -3.3426 1.7651 -0.2044 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 10 > 2.16599 > 0.68498 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.2906 -1.6486 -0.9346 O 0 0 1.8192 -1.6856 0.4063 C 0 0 0.4363 -1.0481 0.5057 C 0 0 0.5313 0.3942 0.2639 N 0 0 -0.7418 1.0855 0.4632 C 0 0 -1.7722 0.7801 -0.6189 C 0 0 -2.9315 1.5797 -0.4138 O 0 0 2.3034 -0.7163 -1.2109 H 0 0 1.7652 -2.7367 0.7070 H 0 0 2.5497 -1.1892 1.0541 H 0 0 -0.2196 -1.5117 -0.2383 H 0 0 0.0297 -1.2374 1.5055 H 0 0 1.2212 0.7906 0.9025 H 0 0 -1.1566 0.8747 1.4569 H 0 0 -0.5456 2.1650 0.4569 H 0 0 -1.3794 0.9948 -1.6183 H 0 0 -2.0887 -0.2663 -0.5913 H 0 0 -2.6593 2.5113 -0.4739 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 11 > 2.49349 > 1.01248 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.7542 -2.1047 0.8762 O 0 0 1.4698 -1.8197 -0.4872 C 0 0 1.5684 -0.3202 -0.7525 C 0 0 0.6033 0.4745 0.0131 N 0 0 -0.7681 0.3133 -0.4658 C 0 0 -1.6961 1.2564 0.2925 C 0 0 -3.0275 1.1067 -0.1846 O 0 0 1.1151 -1.6073 1.4146 H 0 0 2.2115 -2.3488 -1.0941 H 0 0 0.4877 -2.2304 -0.7387 H 0 0 2.5684 0.0141 -0.4511 H 0 0 1.4705 -0.1155 -1.8248 H 0 0 0.8637 1.4585 -0.0580 H 0 0 -0.8385 0.5284 -1.5391 H 0 0 -1.1195 -0.7143 -0.3227 H 0 0 -1.6894 1.0483 1.3679 H 0 0 -1.4041 2.3013 0.1441 H 0 0 -3.2913 0.1833 -0.0319 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 12 > 2.54947 > 1.06846 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.3283 -1.3144 -1.3563 O 0 0 2.0135 -1.5682 0.0064 C 0 0 0.6018 -1.0763 0.3110 C 0 0 0.5560 0.3877 0.2583 N 0 0 -0.7422 0.9276 0.6605 C 0 0 -1.8473 0.6680 -0.3580 C 0 0 -3.0414 1.3227 0.0555 O 0 0 3.2269 -1.6530 -1.5093 H 0 0 2.7589 -1.0799 0.6432 H 0 0 2.0716 -2.6491 0.1713 H 0 0 0.3129 -1.4263 1.3084 H 0 0 -0.0868 -1.5009 -0.4269 H 0 0 1.2721 0.7621 0.8812 H 0 0 -0.6345 2.0127 0.7824 H 0 0 -1.0378 0.5553 1.6493 H 0 0 -2.0737 -0.3983 -0.4452 H 0 0 -1.5751 1.0445 -1.3497 H 0 0 -2.8534 2.2758 0.0979 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 13 > 2.55 > 1.06899 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.1711 -1.7343 0.9875 O 0 0 1.9647 -1.5813 -0.4110 C 0 0 0.5944 -0.9717 -0.6915 C 0 0 0.5658 0.4157 -0.2277 N 0 0 -0.6999 1.0852 -0.5151 C 0 0 -1.8426 0.6469 0.3954 C 0 0 -2.9959 1.4357 0.1266 O 0 0 1.4595 -2.3025 1.3285 H 0 0 2.7710 -0.9600 -0.8147 H 0 0 2.0408 -2.5707 -0.8737 H 0 0 0.4077 -1.0070 -1.7706 H 0 0 -0.1745 -1.5619 -0.1821 H 0 0 0.7584 0.4488 0.7730 H 0 0 -0.9796 0.9641 -1.5691 H 0 0 -0.5491 2.1641 -0.3863 H 0 0 -1.5810 0.7884 1.4490 H 0 0 -2.1086 -0.4037 0.2458 H 0 0 -3.2344 1.2965 -0.8059 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 14 > 2.81851 > 1.3375 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.3532 -2.2394 -0.3384 O 0 0 1.3208 -1.2972 -0.6050 C 0 0 1.1080 -0.4122 0.6191 C 0 0 0.1489 0.6679 0.4003 N 0 0 -1.2362 0.1975 0.3594 C 0 0 -2.1900 1.3828 0.2444 C 0 0 -2.1188 1.9639 -1.0507 O 0 0 2.0685 -2.7783 0.4193 H 0 0 1.6290 -0.7019 -1.4705 H 0 0 0.4171 -1.8521 -0.8740 H 0 0 0.8262 -1.0195 1.4884 H 0 0 2.0700 0.0393 0.8917 H 0 0 0.3752 1.1584 -0.4640 H 0 0 -1.3877 -0.4716 -0.4943 H 0 0 -1.4681 -0.3479 1.2810 H 0 0 -3.2195 1.0413 0.3920 H 0 0 -1.9833 2.1534 0.9949 H 0 0 -1.2234 2.3255 -1.1605 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 15 > 2.87405 > 1.39304 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.2880 -2.4362 0.0077 O 0 0 2.0053 -1.2208 -0.1645 C 0 0 1.0510 -0.0793 -0.5040 C 0 0 0.2124 0.2329 0.6567 N 0 0 -0.6505 1.3977 0.4367 C 0 0 -1.8005 1.1349 -0.5307 C 0 0 -2.6529 0.1277 -0.0026 O 0 0 0.6349 -2.2890 0.7130 H 0 0 2.5848 -1.0180 0.7426 H 0 0 2.7121 -1.3698 -0.9868 H 0 0 1.6381 0.7995 -0.7931 H 0 0 0.4263 -0.3830 -1.3500 H 0 0 0.8164 0.4225 1.4569 H 0 0 -0.0578 2.2558 0.0992 H 0 0 -1.0785 1.6662 1.4100 H 0 0 -1.4504 0.8254 -1.5195 H 0 0 -2.3925 2.0483 -0.6510 H 0 0 -3.3771 0.0040 -0.6396 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 16 > 3.21435 > 1.73334 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.0799 -2.2455 -0.6531 O 0 0 1.9125 -0.9254 -0.1511 C 0 0 0.4287 -0.6351 0.0502 C 0 0 0.2523 0.7166 0.5746 N 0 0 -1.1317 1.0115 0.9610 C 0 0 -2.0883 1.1304 -0.2236 C 0 0 -2.5555 -0.1448 -0.6406 O 0 0 1.6103 -2.2973 -1.5030 H 0 0 2.4598 -0.8567 0.7948 H 0 0 2.3664 -0.2259 -0.8613 H 0 0 -0.0824 -0.7527 -0.9114 H 0 0 0.0077 -1.3833 0.7331 H 0 0 0.8485 0.8348 1.3941 H 0 0 -1.4888 0.2724 1.6875 H 0 0 -1.1122 1.9824 1.4696 H 0 0 -2.9639 1.7229 0.0627 H 0 0 -1.6174 1.6297 -1.0768 H 0 0 -2.9911 -0.5620 0.1221 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 17 > 3.34051 > 1.8595 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.0722 -2.2840 0.1382 O 0 0 2.0773 -0.9569 -0.3718 C 0 0 1.0514 -0.0974 0.3604 C 0 0 -0.3011 -0.5428 0.0226 N 0 0 -1.3412 0.2024 0.7351 C 0 0 -1.5860 1.5994 0.1728 C 0 0 -2.0601 1.5021 -1.1636 O 0 0 1.1707 -2.6321 0.0291 H 0 0 3.0810 -0.5490 -0.2164 H 0 0 1.8920 -0.9896 -1.4508 H 0 0 1.1984 0.9478 0.0705 H 0 0 1.2101 -0.1902 1.4409 H 0 0 -0.4503 -0.4648 -0.9830 H 0 0 -1.1101 0.2573 1.8051 H 0 0 -2.2671 -0.3772 0.6411 H 0 0 -2.3538 2.1048 0.7677 H 0 0 -0.6821 2.2152 0.1868 H 0 0 -2.2192 2.4089 -1.4766 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 18 > 3.35286 > 1.87185 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.8322 -2.6122 -0.4537 O 0 0 1.7728 -1.6203 -0.0640 C 0 0 1.0389 -0.4041 0.4907 C 0 0 0.3303 0.2825 -0.5901 N 0 0 -0.3675 1.4879 -0.1389 C 0 0 -1.6654 1.1966 0.6104 C 0 0 -2.5907 0.5202 -0.2308 O 0 0 1.3402 -3.3708 -0.7885 H 0 0 2.4165 -2.0497 0.7106 H 0 0 2.3945 -1.3574 -0.9266 H 0 0 1.7714 0.2738 0.9427 H 0 0 0.3359 -0.7307 1.2642 H 0 0 -0.3330 -0.3566 -1.0277 H 0 0 -0.6058 2.0712 -1.0359 H 0 0 0.2946 2.1100 0.4742 H 0 0 -2.1289 2.1338 0.9357 H 0 0 -1.4982 0.5853 1.5017 H 0 0 -2.7448 1.0824 -1.0091 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 19 > 3.45108 > 1.97007 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.9521 -2.3210 -0.5491 O 0 0 1.9004 -1.3835 -0.0604 C 0 0 1.2914 -0.5539 1.0672 C 0 0 0.4951 0.5858 0.6069 N 0 0 -0.7979 0.2061 0.0501 C 0 0 -1.6106 1.4582 -0.2601 C 0 0 -2.8841 1.0892 -0.7743 O 0 0 1.3905 -2.8313 -1.2511 H 0 0 2.2491 -0.7558 -0.8872 H 0 0 2.7555 -1.9492 0.3243 H 0 0 0.6994 -1.1822 1.7429 H 0 0 2.1134 -0.1363 1.6600 H 0 0 1.0231 1.1257 -0.0781 H 0 0 -1.3607 -0.4176 0.7552 H 0 0 -0.6811 -0.3768 -0.8700 H 0 0 -1.7751 2.0540 0.6438 H 0 0 -1.1100 2.0908 -1.0010 H 0 0 -2.7345 0.5769 -1.5871 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 20 > 3.48699 > 2.00598 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.0072 -2.4413 -0.4503 O 0 0 1.6520 -1.4470 0.3350 C 0 0 1.6050 -0.0902 -0.3629 C 0 0 0.2454 0.4009 -0.6065 N 0 0 -0.4388 0.8119 0.6226 C 0 0 -1.7900 1.4371 0.2851 C 0 0 -2.6763 0.4641 -0.2527 O 0 0 1.4481 -2.4627 -1.3167 H 0 0 1.1786 -1.4224 1.3205 H 0 0 2.6925 -1.7562 0.4803 H 0 0 2.1843 0.6480 0.2036 H 0 0 2.0880 -0.1916 -1.3421 H 0 0 0.2969 1.2007 -1.2379 H 0 0 -0.6014 -0.0551 1.2708 H 0 0 0.1658 1.5488 1.1632 H 0 0 -2.2508 1.8504 1.1884 H 0 0 -1.6877 2.2515 -0.4397 H 0 0 -2.7688 -0.2448 0.4064 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 21 > 3.56623 > 2.08522 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.1266 -1.9986 0.2312 O 0 0 1.6355 -1.2069 -0.8424 C 0 0 0.2323 -0.7063 -0.5138 C 0 0 0.2945 0.2789 0.5683 N 0 0 -1.0263 0.6706 1.0716 C 0 0 -1.8376 1.5055 0.0832 C 0 0 -2.5175 0.6814 -0.8532 O 0 0 3.0141 -2.3042 -0.0228 H 0 0 1.6045 -1.8341 -1.7392 H 0 0 2.3277 -0.3771 -1.0215 H 0 0 -0.3939 -1.5548 -0.2148 H 0 0 -0.1888 -0.2496 -1.4145 H 0 0 0.8323 -0.1154 1.3407 H 0 0 -1.5860 -0.2139 1.3973 H 0 0 -0.8500 1.2875 1.9604 H 0 0 -1.2065 2.2137 -0.4636 H 0 0 -2.5954 2.0860 0.6201 H 0 0 -3.0905 0.0771 -0.3512 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 22 > 3.83643 > 2.35542 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.2904 -2.0230 0.8722 O 0 0 1.9455 -0.8488 0.4141 C 0 0 1.3026 -0.3551 -0.8791 C 0 0 0.1288 0.4987 -0.6665 N 0 0 -1.0279 -0.2291 -0.1399 C 0 0 -2.2544 0.6801 -0.1175 C 0 0 -2.0888 1.7282 0.8289 O 0 0 1.7396 -2.3005 1.6888 H 0 0 1.9174 -0.0866 1.2001 H 0 0 2.9925 -1.1085 0.2255 H 0 0 1.0490 -1.1929 -1.5392 H 0 0 2.0424 0.2603 -1.4040 H 0 0 -0.1265 0.9253 -1.5576 H 0 0 -1.2464 -1.0999 -0.7680 H 0 0 -0.8226 -0.5685 0.8803 H 0 0 -3.1435 0.1073 0.1660 H 0 0 -2.4440 1.1261 -1.0994 H 0 0 -1.9381 1.3179 1.6975 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 23 > 3.96183 > 2.48082 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.1282 -2.2044 0.7959 O 0 0 2.0951 -1.3454 0.2116 C 0 0 1.4725 -0.4651 -0.8694 C 0 0 0.6020 0.5767 -0.3216 N 0 0 -0.8142 0.2422 -0.4215 C 0 0 -1.6558 1.3510 0.1997 C 0 0 -3.0352 1.0188 0.1030 O 0 0 0.5317 -1.6502 1.3267 H 0 0 2.8665 -1.9800 -0.2366 H 0 0 2.5731 -0.7538 0.9999 H 0 0 0.9446 -1.0803 -1.6078 H 0 0 2.2862 0.0420 -1.4000 H 0 0 0.8529 0.7816 0.6445 H 0 0 -1.0435 -0.7044 0.0804 H 0 0 -1.1048 0.1193 -1.4720 H 0 0 -1.4955 2.3093 -0.3060 H 0 0 -1.4170 1.4795 1.2605 H 0 0 -3.2487 0.9270 -0.8413 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 24 > 4.34995 > 2.86894 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.6577 -2.4231 0.0455 O 0 0 1.2614 -1.1337 0.4984 C 0 0 0.8912 -0.2853 -0.7125 C 0 0 0.6135 1.1125 -0.3946 N 0 0 -0.5458 1.3480 0.4701 C 0 0 -1.8883 1.0184 -0.1775 C 0 0 -2.1715 -0.3668 -0.0446 O 0 0 1.8930 -2.9419 0.8336 H 0 0 0.4144 -1.2612 1.1786 H 0 0 2.0985 -0.6900 1.0474 H 0 0 1.7369 -0.3061 -1.4119 H 0 0 0.0645 -0.7457 -1.2653 H 0 0 0.4888 1.6300 -1.2649 H 0 0 -0.4312 0.8274 1.4266 H 0 0 -0.5397 2.4199 0.7006 H 0 0 -2.6849 1.5686 0.3345 H 0 0 -1.9091 1.2934 -1.2373 H 0 0 -3.0373 -0.5225 -0.4587 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 25 > 4.8165 > 3.33549 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.4251 -2.1019 -0.5796 O 0 0 1.6210 -1.3430 -0.4754 C 0 0 1.4193 -0.1668 0.4766 C 0 0 0.8195 1.0160 -0.1464 N 0 0 -0.5706 0.8713 -0.5693 C 0 0 -1.5446 0.6304 0.5781 C 0 0 -2.8704 0.6625 0.0626 O 0 0 0.6080 -2.8419 -1.1833 H 0 0 2.3981 -2.0046 -0.0782 H 0 0 1.9298 -1.0130 -1.4729 H 0 0 2.4070 0.1467 0.8347 H 0 0 0.8530 -0.4703 1.3633 H 0 0 1.3826 1.2881 -0.9524 H 0 0 -0.6810 0.0956 -1.3356 H 0 0 -0.8640 1.8013 -1.0729 H 0 0 -1.3880 -0.3464 1.0446 H 0 0 -1.4534 1.4108 1.3407 H 0 0 -3.4712 0.5130 0.8124 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 26 > 4.81659 > 3.33558 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.4611 -2.0668 -0.7452 O 0 0 1.5638 -1.5234 -0.0337 C 0 0 1.5810 -0.0029 -0.1665 C 0 0 0.7494 0.6922 0.8200 N 0 0 -0.6864 0.4457 0.7187 C 0 0 -1.3219 0.9863 -0.5582 C 0 0 -2.7340 0.8236 -0.4934 O 0 0 0.5008 -3.0326 -0.6395 H 0 0 2.4764 -1.9387 -0.4743 H 0 0 1.5140 -1.8411 1.0132 H 0 0 2.6097 0.3316 0.0122 H 0 0 1.3193 0.3065 -1.1841 H 0 0 0.9195 1.6951 0.7422 H 0 0 -1.1687 0.9340 1.5751 H 0 0 -0.9224 -0.6162 0.8487 H 0 0 -1.1152 2.0547 -0.6772 H 0 0 -0.9629 0.4648 -1.4503 H 0 0 -2.9146 -0.1277 -0.4029 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 27 > 4.94139 > 3.46038 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.4445 -1.8649 0.1964 O 0 0 1.4599 -1.6173 -0.7989 C 0 0 0.1624 -1.1318 -0.1604 C 0 0 0.3542 0.1996 0.4141 N 0 0 -0.8660 0.7402 1.0157 C 0 0 -1.5661 1.7595 0.1203 C 0 0 -2.1767 1.1303 -0.9958 O 0 0 2.5732 -1.0359 0.6882 H 0 0 1.2831 -2.5592 -1.3277 H 0 0 1.8578 -0.8967 -1.5216 H 0 0 -0.6229 -1.1166 -0.9226 H 0 0 -0.1312 -1.8304 0.6316 H 0 0 0.7226 0.8402 -0.2873 H 0 0 -0.5702 1.2505 1.9391 H 0 0 -1.5599 -0.0595 1.3010 H 0 0 -0.8796 2.5353 -0.2359 H 0 0 -2.3591 2.2574 0.6877 H 0 0 -1.4638 0.8254 -1.5820 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 28 > 4.95302 > 3.47201 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.4689 -2.5252 0.0443 O 0 0 1.2196 -1.1810 0.4400 C 0 0 0.7578 -0.3710 -0.7668 C 0 0 0.6357 1.0609 -0.5082 N 0 0 -0.3737 1.4422 0.4831 C 0 0 -1.8132 1.1901 0.0418 C 0 0 -2.1791 -0.1569 0.3041 O 0 0 0.6362 -2.8857 -0.3054 H 0 0 0.4708 -1.1990 1.2372 H 0 0 2.1507 -0.7770 0.8500 H 0 0 1.4981 -0.5039 -1.5662 H 0 0 -0.1695 -0.7865 -1.1771 H 0 0 0.4349 1.5386 -1.3869 H 0 0 -0.2551 2.5212 0.6374 H 0 0 -0.1694 0.9693 1.4493 H 0 0 -1.9579 1.4051 -1.0222 H 0 0 -2.4886 1.8332 0.6158 H 0 0 -3.1021 -0.2633 0.0175 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 29 > 4.96061 > 3.4796 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.5409 -2.4816 -0.1855 O 0 0 1.3070 -1.1084 -0.4776 C 0 0 0.7220 -0.4181 0.7500 C 0 0 0.5986 1.0304 0.6134 N 0 0 -0.3217 1.4928 -0.4288 C 0 0 -1.7912 1.1891 -0.1482 C 0 0 -2.1085 -0.1315 -0.5633 O 0 0 0.6858 -2.8794 0.0514 H 0 0 0.6359 -1.0582 -1.3400 H 0 0 2.2653 -0.6604 -0.7594 H 0 0 -0.2315 -0.8786 1.0323 H 0 0 1.3880 -0.6178 1.5992 H 0 0 0.3091 1.4225 1.5095 H 0 0 -0.2078 2.5823 -0.4726 H 0 0 -0.0215 1.1125 -1.4108 H 0 0 -2.0370 1.3053 0.9126 H 0 0 -2.4218 1.8760 -0.7226 H 0 0 -3.0524 -0.2709 -0.3758 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 30 > 4.96066 > 3.47965 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.2241 -1.9586 -0.8131 O 0 0 1.3698 -0.8437 -0.5844 C 0 0 0.9613 -0.8061 0.8836 C 0 0 0.2151 0.3937 1.2668 N 0 0 -1.1084 0.4773 0.6506 C 0 0 -1.1288 1.5077 -0.4719 C 0 0 -2.4429 1.6030 -1.0087 O 0 0 1.7275 -2.7607 -0.5772 H 0 0 1.9214 0.0602 -0.8617 H 0 0 0.5054 -0.9405 -1.2481 H 0 0 0.4009 -1.7126 1.1455 H 0 0 1.8723 -0.8470 1.4938 H 0 0 0.0984 0.3757 2.2806 H 0 0 -1.8310 0.7944 1.4138 H 0 0 -1.4781 -0.4952 0.3022 H 0 0 -0.8496 2.4981 -0.0976 H 0 0 -0.4464 1.2493 -1.2865 H 0 0 -2.6791 0.7278 -1.3605 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 31 > 5.01547 > 3.53446 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.3222 -1.9300 -0.9732 O 0 0 1.4289 -0.8809 -0.6175 C 0 0 0.7325 -1.2259 0.6938 C 0 0 -0.0903 -0.1432 1.2356 N 0 0 -1.2676 0.1550 0.4211 C 0 0 -1.0875 1.4580 -0.3483 C 0 0 -2.2542 1.7243 -1.1176 O 0 0 1.7951 -2.7411 -1.0730 H 0 0 2.0168 0.0373 -0.5198 H 0 0 0.7173 -0.7519 -1.4383 H 0 0 0.1423 -2.1443 0.5811 H 0 0 1.5023 -1.4702 1.4365 H 0 0 -0.4042 -0.4269 2.1645 H 0 0 -1.5397 -0.6658 -0.2543 H 0 0 -2.1331 0.2687 1.0866 H 0 0 -0.9228 2.3026 0.3294 H 0 0 -0.2412 1.4083 -1.0387 H 0 0 -3.0017 1.7980 -0.5000 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 32 > 5.04324 > 3.56223 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.2548 -1.7273 -1.0878 O 0 0 1.6847 -0.6229 -0.3957 C 0 0 0.5458 -1.1081 0.4931 C 0 0 -0.0591 0.0018 1.2285 N 0 0 -1.3682 0.3995 0.7080 C 0 0 -1.3217 1.0241 -0.6817 C 0 0 -2.6107 1.5202 -1.0248 O 0 0 2.5875 -2.3513 -0.4204 H 0 0 1.3385 0.0933 -1.1457 H 0 0 2.4735 -0.1421 0.1930 H 0 0 0.9592 -1.8224 1.2169 H 0 0 -0.1853 -1.6867 -0.0852 H 0 0 -0.1854 -0.2855 2.1998 H 0 0 -2.0657 -0.4476 0.7212 H 0 0 -1.7981 1.1348 1.3998 H 0 0 -0.6230 1.8663 -0.7102 H 0 0 -1.0250 0.3006 -1.4468 H 0 0 -3.2259 0.7672 -1.0137 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 33 > 5.04328 > 3.56227 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.7321 -1.9007 0.9466 O 0 0 2.0937 -1.3415 -0.3063 C 0 0 0.8644 -0.9939 -1.1400 C 0 0 0.1936 0.2136 -0.6494 N 0 0 -0.9510 -0.0942 0.2145 C 0 0 -1.6051 1.2001 0.6860 C 0 0 -2.2342 1.8489 -0.4112 O 0 0 1.4223 -1.1719 1.5100 H 0 0 2.7385 -0.4712 -0.1407 H 0 0 2.6880 -2.0935 -0.8357 H 0 0 0.1746 -1.8438 -1.2015 H 0 0 1.2064 -0.7861 -2.1609 H 0 0 -0.1492 0.7482 -1.4484 H 0 0 -0.6312 -0.6640 1.0914 H 0 0 -1.6843 -0.6898 -0.3421 H 0 0 -0.8733 1.8813 1.1334 H 0 0 -2.3738 0.9761 1.4328 H 0 0 -2.6452 2.6595 -0.0656 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 34 > 5.04749 > 3.56648 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.9649 -2.1634 -0.6123 O 0 0 1.8746 -1.1141 -0.3203 C 0 0 1.3500 -0.2130 0.7931 C 0 0 0.2647 0.6530 0.3234 N 0 0 -1.0584 0.1341 0.6849 C 0 0 -2.1448 1.0591 0.1444 C 0 0 -2.1844 1.0131 -1.2761 O 0 0 0.2197 -1.7727 -1.0988 H 0 0 2.8121 -1.5792 0.0019 H 0 0 2.0845 -0.5539 -1.2382 H 0 0 2.1752 0.4353 1.1112 H 0 0 1.0499 -0.8007 1.6686 H 0 0 0.3715 1.5752 0.7474 H 0 0 -1.1507 0.0784 1.7757 H 0 0 -1.2024 -0.8694 0.2734 H 0 0 -1.9820 2.0969 0.4537 H 0 0 -3.1259 0.7493 0.5194 H 0 0 -2.3455 0.0899 -1.5354 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 35 > 5.27343 > 3.79242 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.0438 -1.9006 -0.4330 O 0 0 1.8600 -0.5891 0.0820 C 0 0 0.5820 -0.5333 0.9134 C 0 0 -0.6392 -0.8555 0.1720 N 0 0 -0.9701 0.0556 -0.9253 C 0 0 -1.2715 1.4903 -0.5003 C 0 0 -2.4121 1.5368 0.3456 O 0 0 2.8736 -1.8945 -0.9400 H 0 0 2.7196 -0.3532 0.7181 H 0 0 1.8477 0.1248 -0.7467 H 0 0 0.6670 -1.2780 1.7142 H 0 0 0.4942 0.4418 1.4037 H 0 0 -1.4215 -0.8914 0.8251 H 0 0 -1.8635 -0.3540 -1.4121 H 0 0 -0.1816 0.0468 -1.6847 H 0 0 -0.4280 1.9665 0.0080 H 0 0 -1.4988 2.0913 -1.3868 H 0 0 -2.1867 1.0646 1.1648 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 36 > 5.40271 > 3.9217 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.4501 -1.2869 -0.7183 O 0 0 1.8548 -0.5022 0.3079 C 0 0 0.5511 -1.1389 0.7777 C 0 0 -0.4628 -1.1159 -0.2818 N 0 0 -1.5006 -0.1042 -0.0747 C 0 0 -1.0037 1.3314 -0.1872 C 0 0 -2.1223 2.2070 -0.1071 O 0 0 1.8055 -1.3504 -1.4437 H 0 0 2.5648 -0.4591 1.1398 H 0 0 1.7176 0.5165 -0.0657 H 0 0 0.1953 -0.6604 1.6973 H 0 0 0.7502 -2.1892 1.0235 H 0 0 -0.9206 -2.0279 -0.3081 H 0 0 -2.2781 -0.2582 -0.8336 H 0 0 -2.0067 -0.2563 0.8872 H 0 0 -0.5032 1.5002 -1.1462 H 0 0 -0.3181 1.5846 0.6268 H 0 0 -1.7802 3.1141 -0.1829 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 37 > 5.50284 > 4.02183 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.1383 -1.7752 -0.7838 O 0 0 1.9083 -0.5008 -0.1969 C 0 0 0.9099 -0.6354 0.9495 C 0 0 -0.4193 -1.0378 0.4862 N 0 0 -1.4038 0.0394 0.4932 C 0 0 -1.1609 1.1133 -0.5599 C 0 0 -2.2487 2.0296 -0.5346 O 0 0 2.7877 -1.6481 -1.4962 H 0 0 2.8634 -0.1286 0.1875 H 0 0 1.5548 0.1861 -0.9713 H 0 0 0.8746 0.2939 1.5296 H 0 0 1.2626 -1.4215 1.6271 H 0 0 -0.3622 -1.4590 -0.4401 H 0 0 -1.4773 0.4933 1.4896 H 0 0 -2.3914 -0.4048 0.3170 H 0 0 -1.1025 0.6761 -1.5620 H 0 0 -0.2425 1.6721 -0.3574 H 0 0 -2.0710 2.7016 -1.2147 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 38 > 5.54021 > 4.0592 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.4765 -1.3906 -0.7977 O 0 0 1.6056 -0.4827 -0.1338 C 0 0 0.3718 -1.2266 0.3617 C 0 0 -0.5192 -0.3263 1.0924 N 0 0 -1.7637 -0.0292 0.3740 C 0 0 -1.5735 0.8133 -0.8830 C 0 0 -1.0380 2.0827 -0.5351 O 0 0 1.9905 -1.7618 -1.5538 H 0 0 2.1584 -0.0420 0.7025 H 0 0 1.3521 0.3198 -0.8327 H 0 0 0.7021 -2.0244 1.0394 H 0 0 -0.1289 -1.7491 -0.4629 H 0 0 -0.7684 -0.7669 1.9786 H 0 0 -2.4052 0.5292 1.0663 H 0 0 -2.2902 -0.9592 0.1293 H 0 0 -2.5438 0.9771 -1.3634 H 0 0 -0.9134 0.3300 -1.6091 H 0 0 -0.9467 2.5896 -1.3599 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 39 > 5.78911 > 4.3081 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.8198 -2.0299 0.1906 O 0 0 1.2630 -1.1186 -0.7471 C 0 0 1.1680 0.2702 -0.1230 C 0 0 0.3085 0.3425 1.0601 N 0 0 -1.1189 0.1105 0.8236 C 0 0 -1.7854 1.1652 -0.0572 C 0 0 -1.6167 0.8671 -1.4360 O 0 0 1.8783 -2.8939 -0.2515 H 0 0 0.2891 -1.4926 -1.0754 H 0 0 1.9253 -1.0838 -1.6183 H 0 0 2.1716 0.5690 0.2037 H 0 0 0.8642 1.0066 -0.8732 H 0 0 0.6394 -0.3350 1.7476 H 0 0 -1.2900 -0.8978 0.4322 H 0 0 -1.6011 0.1526 1.8074 H 0 0 -2.8619 1.1915 0.1430 H 0 0 -1.3901 2.1673 0.1385 H 0 0 -1.9980 -0.0131 -1.5951 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 40 > 5.83083 > 4.34982 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.9291 -0.8954 -1.1560 O 0 0 0.9771 -1.6784 -0.4482 C 0 0 0.8376 -1.1915 0.9913 C 0 0 0.3700 0.1937 1.1135 N 0 0 -1.0177 0.3774 0.6901 C 0 0 -1.0880 1.1520 -0.6199 C 0 0 -2.4485 1.3624 -0.9781 O 0 0 2.7711 -0.9492 -0.6727 H 0 0 0.0267 -1.6455 -0.9882 H 0 0 1.3228 -2.7175 -0.4590 H 0 0 0.1809 -1.8644 1.5551 H 0 0 1.8245 -1.2375 1.4669 H 0 0 0.4463 0.4627 2.0951 H 0 0 -1.5722 -0.5667 0.6182 H 0 0 -1.5477 0.9557 1.4580 H 0 0 -0.6143 2.1341 -0.5193 H 0 0 -0.5973 0.6217 -1.4413 H 0 0 -2.8605 0.4884 -1.0875 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 41 > 5.93984 > 4.45883 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.4463 -1.9922 -0.6884 O 0 0 1.5001 -1.3439 0.0076 C 0 0 0.9488 -0.2231 0.8857 C 0 0 0.7445 1.0440 0.1806 N 0 0 -0.3686 1.0772 -0.7700 C 0 0 -1.7439 0.9931 -0.1129 C 0 0 -2.1183 -0.3626 0.0812 O 0 0 0.8476 -2.7015 -1.2187 H 0 0 1.9889 -2.0937 0.6388 H 0 0 2.2362 -0.9729 -0.7134 H 0 0 1.6920 -0.0176 1.6652 H 0 0 0.0391 -0.5372 1.4067 H 0 0 1.6040 1.2923 -0.3096 H 0 0 -0.2493 0.3138 -1.5453 H 0 0 -0.3080 2.0494 -1.2737 H 0 0 -2.4908 1.4493 -0.7713 H 0 0 -1.7696 1.5184 0.8477 H 0 0 -3.0011 -0.3599 0.4888 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 42 > 6.52164 > 5.04063 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.6457 -2.0072 0.6312 O 0 0 1.5559 -1.3403 -0.2302 C 0 0 0.8376 -0.2532 -1.0260 C 0 0 0.7055 1.0203 -0.3151 N 0 0 -0.2439 1.0374 0.7995 C 0 0 -1.7021 0.8970 0.3705 C 0 0 -2.0560 -0.4733 0.2574 O 0 0 1.1482 -2.6934 1.1025 H 0 0 2.3831 -0.9339 0.3614 H 0 0 1.9644 -2.0865 -0.9199 H 0 0 1.4422 -0.0403 -1.9156 H 0 0 -0.1321 -0.6038 -1.3928 H 0 0 1.6230 1.3036 0.0294 H 0 0 0.0226 0.2935 1.5570 H 0 0 -0.1374 2.0207 1.2729 H 0 0 -2.3505 1.3419 1.1329 H 0 0 -1.8977 1.4027 -0.5811 H 0 0 -2.9915 -0.5062 -0.0058 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 43 > 6.52176 > 5.04075 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.1453 -1.5667 -0.3625 O 0 0 0.7281 -1.6008 -0.4633 C 0 0 0.1079 -0.9494 0.7688 C 0 0 0.4550 0.4615 0.9433 N 0 0 -0.0662 1.3773 -0.0748 C 0 0 -1.5901 1.4813 -0.1056 C 0 0 -2.1372 0.6703 -1.1365 O 0 0 2.4983 -2.0045 -1.1558 H 0 0 0.4186 -2.6498 -0.5177 H 0 0 0.4232 -1.1077 -1.3907 H 0 0 0.4803 -1.4732 1.6577 H 0 0 -0.9776 -1.0876 0.7721 H 0 0 1.4713 0.5485 0.9702 H 0 0 0.3380 1.1383 -1.0641 H 0 0 0.3231 2.3673 0.1918 H 0 0 -2.0537 1.2153 0.8503 H 0 0 -1.8798 2.5131 -0.3308 H 0 0 -1.8995 -0.2530 -0.9543 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 44 > 6.66695 > 5.18594 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.5517 -2.1983 -0.0355 O 0 0 1.4343 -1.1870 0.4287 C 0 0 1.5547 -0.0466 -0.5787 C 0 0 0.4700 0.9399 -0.5030 N 0 0 -0.8175 0.4467 -1.0027 C 0 0 -1.7834 0.1606 0.1416 C 0 0 -2.1419 1.3786 0.7826 O 0 0 0.8938 -2.5182 -0.8877 H 0 0 1.0851 -0.8317 1.4037 H 0 0 2.4140 -1.6524 0.5817 H 0 0 1.6496 -0.4287 -1.6020 H 0 0 2.4808 0.4946 -0.3518 H 0 0 0.7447 1.7432 -1.0699 H 0 0 -0.7007 -0.4346 -1.6429 H 0 0 -1.2521 1.2344 -1.6307 H 0 0 -1.3574 -0.5167 0.8867 H 0 0 -2.6981 -0.2927 -0.2541 H 0 0 -2.7677 1.1538 1.4921 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 45 > 7.23777 > 5.75676 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.8421 -1.7576 0.9451 O 0 0 1.6882 -0.7284 0.4531 C 0 0 1.3190 -0.3433 -0.9774 C 0 0 0.1871 0.5782 -1.0785 N 0 0 -1.1173 -0.0282 -0.8134 C 0 0 -1.6901 0.3999 0.5357 C 0 0 -1.9616 1.7960 0.5456 O 0 0 0.9244 -2.5178 0.3445 H 0 0 2.7161 -1.1052 0.4833 H 0 0 1.6326 0.1287 1.1320 H 0 0 1.1391 -1.2325 -1.5930 H 0 0 2.1791 0.1741 -1.4179 H 0 0 0.3352 1.3902 -0.4809 H 0 0 -1.7941 0.3144 -1.6046 H 0 0 -1.0833 -1.1214 -0.8796 H 0 0 -2.6296 -0.1273 0.7310 H 0 0 -1.0060 0.1797 1.3598 H 0 0 -2.5899 1.9776 -0.1740 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 46 > 7.27747 > 5.79646 > BEST > 47 > MMFF $$$$ APBD11 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.3936 -1.2600 -0.4413 O 0 0 1.0687 -1.1941 -0.9533 C 0 0 0.0683 -1.3291 0.1911 C 0 0 0.1173 -0.1871 1.1022 N 0 0 -1.0446 0.6989 1.0395 C 0 0 -1.0696 1.6218 -0.1769 C 0 0 -1.7639 1.0245 -1.2623 O 0 0 2.9967 -1.1849 -1.2004 H 0 0 0.9374 -2.0213 -1.6582 H 0 0 0.9477 -0.2520 -1.4959 H 0 0 0.3293 -2.2173 0.7782 H 0 0 -0.9396 -1.4965 -0.2043 H 0 0 0.9783 0.3428 0.9751 H 0 0 -1.9734 0.1224 1.1214 H 0 0 -0.9882 1.3304 1.9340 H 0 0 -0.0675 1.9191 -0.5034 H 0 0 -1.6134 2.5377 0.0775 H 0 0 -1.2421 0.2669 -1.5718 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD11 > 13 > 47 > 7.87622 > 6.39521 > BEST > 47 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.1497 2.5881 0.8469 N 0 0 -0.0538 1.1848 1.2311 C 0 0 0.1430 0.3081 -0.0050 C 0 0 0.2565 -1.1705 0.3793 C 0 0 0.4883 -2.0651 -0.8335 C 0 0 -0.6111 -1.9987 -1.7307 O 0 0 -0.9479 2.7208 0.2271 H 0 0 -0.3339 3.1532 1.6748 H 0 0 -0.9654 0.8909 1.7628 H 0 0 0.7890 1.0605 1.9194 H 0 0 1.0514 0.6168 -0.5377 H 0 0 -0.6989 0.4481 -0.6945 H 0 0 -0.6670 -1.4769 0.8853 H 0 0 1.0830 -1.3062 1.0863 H 0 0 0.6135 -3.1069 -0.5216 H 0 0 1.3904 -1.7635 -1.3749 H 0 0 -1.4053 -2.2734 -1.2414 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 1 > 0 > -3.00844 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.6511 2.2933 1.3583 N 0 0 -0.3568 1.2843 1.0544 C 0 0 0.1778 0.2950 0.0198 C 0 0 -0.8641 -0.7796 -0.3065 C 0 0 -0.3675 -1.7620 -1.3616 C 0 0 0.7690 -2.4758 -0.8956 O 0 0 0.8867 2.8095 0.5116 H 0 0 0.2621 2.9743 2.0091 H 0 0 -1.2603 1.7761 0.6775 H 0 0 -0.6236 0.7575 1.9767 H 0 0 1.0916 -0.1777 0.4008 H 0 0 0.4496 0.8288 -0.8997 H 0 0 -1.7847 -0.3050 -0.6653 H 0 0 -1.1087 -1.3265 0.6121 H 0 0 -0.0894 -1.2393 -2.2821 H 0 0 -1.1501 -2.4868 -1.6076 H 0 0 0.5104 -2.9381 -0.0801 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 2 > 0.00075999999999965 > -3.00768 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.6445 1.6773 1.7003 N 0 0 -0.4971 1.6690 0.7936 C 0 0 -0.2616 0.7609 -0.4145 C 0 0 -0.1076 -0.7130 -0.0368 C 0 0 0.0595 -1.5916 -1.2704 C 0 0 0.1806 -2.9529 -0.8800 O 0 0 0.4750 2.3442 2.4520 H 0 0 1.4727 2.0067 1.2060 H 0 0 -1.3888 1.3423 1.3393 H 0 0 -0.6826 2.6910 0.4449 H 0 0 -1.1126 0.8700 -1.0983 H 0 0 0.6273 1.0968 -0.9635 H 0 0 0.7557 -0.8553 0.6244 H 0 0 -0.9819 -1.0517 0.5328 H 0 0 0.9519 -1.3132 -1.8402 H 0 0 -0.8095 -1.5067 -1.9302 H 0 0 0.9632 -3.0249 -0.3074 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 3 > 0.12562 > -2.88282 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.7648 2.1361 0.8831 N 0 0 0.3996 1.3719 1.3139 C 0 0 0.8659 0.3863 0.2411 C 0 0 -0.1674 -0.6979 -0.0680 C 0 0 0.3589 -1.6957 -1.0922 C 0 0 -0.6345 -2.6744 -1.3666 O 0 0 -0.5378 2.6605 0.0392 H 0 0 -0.9992 2.8264 1.5952 H 0 0 1.2157 2.0654 1.5446 H 0 0 0.1566 0.8338 2.2365 H 0 0 1.7921 -0.0882 0.5886 H 0 0 1.1175 0.9304 -0.6781 H 0 0 -0.4418 -1.2305 0.8510 H 0 0 -1.0958 -0.2542 -0.4472 H 0 0 0.6067 -1.1942 -2.0329 H 0 0 1.2567 -2.2054 -0.7281 H 0 0 -0.8404 -3.1254 -0.5301 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 4 > 0.12642 > -2.88202 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.2159 2.6362 1.2592 N 0 0 -0.2538 1.2553 1.2305 C 0 0 0.2506 0.5289 -0.0159 C 0 0 -0.2395 -0.9176 -0.0482 C 0 0 0.2589 -1.6524 -1.2857 C 0 0 -0.2059 -2.9954 -1.2688 O 0 0 -0.0944 3.1197 0.4170 H 0 0 1.2348 2.6506 1.2295 H 0 0 -1.3489 1.2526 1.2541 H 0 0 0.0933 0.7436 2.1346 H 0 0 1.3477 0.5433 -0.0361 H 0 0 -0.0956 1.0516 -0.9165 H 0 0 -1.3360 -0.9463 -0.0240 H 0 0 0.0943 -1.4525 0.8496 H 0 0 1.3528 -1.6749 -1.3114 H 0 0 -0.0962 -1.1738 -2.2041 H 0 0 -1.1779 -2.9690 -1.2638 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 5 > 0.14807 > -2.86037 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.7204 2.1217 0.6984 N 0 0 -0.3463 1.2982 1.2545 C 0 0 -0.2610 -0.1513 0.7720 C 0 0 -0.4630 -0.2929 -0.7415 C 0 0 -0.4797 -1.7526 -1.1836 C 0 0 0.7651 -2.3799 -0.9090 O 0 0 0.6681 3.0580 1.0973 H 0 0 1.6254 1.7428 0.9741 H 0 0 -1.3152 1.7283 0.9786 H 0 0 -0.2787 1.3181 2.3478 H 0 0 -1.0318 -0.7330 1.2928 H 0 0 0.7062 -0.5793 1.0633 H 0 0 0.3455 0.2294 -1.2661 H 0 0 -1.4083 0.1789 -1.0335 H 0 0 -0.6699 -1.8241 -2.2592 H 0 0 -1.2655 -2.3096 -0.6638 H 0 0 1.4546 -1.8799 -1.3780 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 6 > 0.39349 > -2.61495 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.3204 1.5029 1.8265 N 0 0 -0.0601 1.7444 0.4400 C 0 0 0.1651 0.5120 -0.4383 C 0 0 -0.7131 -0.6794 -0.0372 C 0 0 -0.5493 -1.8590 -0.9903 C 0 0 0.7841 -2.3487 -0.9665 O 0 0 0.2205 2.3654 2.3600 H 0 0 1.3066 1.2500 1.8724 H 0 0 0.5322 2.5786 0.0481 H 0 0 -1.1129 2.0441 0.4018 H 0 0 1.2237 0.2258 -0.4057 H 0 0 -0.0545 0.7857 -1.4778 H 0 0 -1.7658 -0.3744 -0.0250 H 0 0 -0.4480 -1.0007 0.9768 H 0 0 -0.7884 -1.5676 -2.0178 H 0 0 -1.2199 -2.6761 -0.7060 H 0 0 0.9844 -2.6079 -0.0510 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 7 > 0.39349 > -2.61495 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.0196 2.3531 0.7685 N 0 0 -0.0550 1.0711 1.4615 C 0 0 0.4455 -0.0723 0.5765 C 0 0 -0.4438 -0.3168 -0.6487 C 0 0 0.0594 -1.4776 -1.5008 C 0 0 0.0276 -2.6957 -0.7705 O 0 0 -0.2941 3.0937 1.4125 H 0 0 0.9360 2.5619 0.4821 H 0 0 0.5723 1.1334 2.3576 H 0 0 -1.0792 0.8677 1.7922 H 0 0 0.4860 -0.9828 1.1866 H 0 0 1.4731 0.1335 0.2510 H 0 0 -0.4855 0.5831 -1.2721 H 0 0 -1.4635 -0.5328 -0.3076 H 0 0 1.0884 -1.3028 -1.8302 H 0 0 -0.5654 -1.5963 -2.3918 H 0 0 -0.8905 -2.8423 -0.4856 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 8 > 0.42101 > -2.58743 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.0813 2.5453 1.0696 N 0 0 -0.4719 1.1951 0.6784 C 0 0 0.7673 0.3172 0.5073 C 0 0 0.4322 -1.1413 0.1918 C 0 0 -0.2465 -1.3348 -1.1587 C 0 0 -0.4134 -2.7238 -1.4155 O 0 0 0.5049 2.9565 0.3443 H 0 0 -0.9120 3.1324 1.1327 H 0 0 -1.1275 0.7760 1.4491 H 0 0 -1.0416 1.2487 -0.2545 H 0 0 1.4094 0.7234 -0.2844 H 0 0 1.3567 0.3385 1.4331 H 0 0 1.3576 -1.7310 0.2095 H 0 0 -0.1987 -1.5633 0.9841 H 0 0 0.3627 -0.9149 -1.9649 H 0 0 -1.2331 -0.8638 -1.1904 H 0 0 -0.9630 -3.0893 -0.7013 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 9 > 0.50391 > -2.50453 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.4395 2.3830 1.3492 N 0 0 0.2574 0.9563 1.1039 C 0 0 -0.4620 0.7370 -0.2266 C 0 0 -0.7603 -0.7354 -0.5138 C 0 0 0.4885 -1.5840 -0.7193 C 0 0 0.1136 -2.9043 -1.0925 O 0 0 -0.4693 2.8420 1.3968 H 0 0 0.8741 2.5157 2.2615 H 0 0 1.2415 0.4783 1.0936 H 0 0 -0.3207 0.5179 1.9245 H 0 0 0.1328 1.1562 -1.0479 H 0 0 -1.4154 1.2811 -0.2185 H 0 0 -1.3662 -1.1623 0.2952 H 0 0 -1.3847 -0.8030 -1.4138 H 0 0 1.1118 -1.1730 -1.5192 H 0 0 1.0922 -1.6482 0.1905 H 0 0 -0.4306 -3.2683 -0.3735 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 10 > 0.51697 > -2.49147 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.2437 1.2632 1.8125 N 0 0 0.5667 1.4839 0.4084 C 0 0 -0.5110 0.9229 -0.5216 C 0 0 -0.7609 -0.5825 -0.4000 C 0 0 0.4549 -1.4337 -0.7406 C 0 0 0.0792 -2.8044 -0.6961 O 0 0 -0.6458 1.7084 2.0342 H 0 0 0.9449 1.7168 2.3966 H 0 0 0.6634 2.5610 0.2316 H 0 0 1.5396 1.0356 0.1843 H 0 0 -1.4567 1.4472 -0.3332 H 0 0 -0.2328 1.1553 -1.5572 H 0 0 -1.1158 -0.8359 0.6065 H 0 0 -1.5845 -0.8580 -1.0714 H 0 0 0.8211 -1.2068 -1.7468 H 0 0 1.2641 -1.2799 -0.0212 H 0 0 0.8699 -3.3239 -0.9209 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 11 > 0.58555 > -2.42289 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.1725 2.4432 0.6664 N 0 0 -0.4384 1.1244 0.5376 C 0 0 0.6330 0.0375 0.6165 C 0 0 0.0547 -1.3823 0.5954 C 0 0 -0.6728 -1.7501 -0.6937 C 0 0 0.1797 -1.6017 -1.8198 O 0 0 -0.5448 3.1594 0.5607 H 0 0 0.8364 2.5894 -0.0931 H 0 0 -1.1712 0.9908 1.3403 H 0 0 -0.9718 1.0746 -0.4168 H 0 0 1.2016 0.1569 1.5480 H 0 0 1.3514 0.1579 -0.2039 H 0 0 0.8895 -2.0801 0.7364 H 0 0 -0.6242 -1.5178 1.4454 H 0 0 -1.5566 -1.1245 -0.8469 H 0 0 -1.0096 -2.7912 -0.6540 H 0 0 0.9566 -2.1684 -1.6756 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 12 > 0.71357 > -2.29487 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.6949 2.1751 1.1495 N 0 0 0.1330 0.8311 1.0667 C 0 0 -0.4014 0.5694 -0.3409 C 0 0 -1.1046 -0.7863 -0.4768 C 0 0 -0.1997 -1.9936 -0.2538 C 0 0 0.9039 -1.9747 -1.1475 O 0 0 1.0932 2.3180 2.0767 H 0 0 1.4667 2.2655 0.4899 H 0 0 0.9112 0.1069 1.3269 H 0 0 -0.6742 0.7361 1.8005 H 0 0 -1.1240 1.3527 -0.6051 H 0 0 0.4141 0.6394 -1.0714 H 0 0 -1.5181 -0.8426 -1.4915 H 0 0 -1.9511 -0.8352 0.2181 H 0 0 -0.7583 -2.9207 -0.4192 H 0 0 0.1866 -2.0207 0.7690 H 0 0 0.5479 -1.9592 -2.0522 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 13 > 0.71357 > -2.29487 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.8883 1.6384 1.1697 N 0 0 0.2197 1.5994 0.2234 C 0 0 1.1109 0.3742 0.4364 C 0 0 0.4094 -0.9781 0.2859 C 0 0 -0.1634 -1.2175 -1.1055 C 0 0 -0.6854 -2.5382 -1.1873 O 0 0 -1.4116 2.5036 1.0428 H 0 0 -0.5254 1.6600 2.1218 H 0 0 0.8243 2.5050 0.3472 H 0 0 -0.1738 1.6161 -0.7978 H 0 0 1.9463 0.4233 -0.2731 H 0 0 1.5563 0.4238 1.4384 H 0 0 -0.3848 -1.0864 1.0345 H 0 0 1.1283 -1.7758 0.5134 H 0 0 0.6130 -1.1152 -1.8698 H 0 0 -0.9722 -0.5190 -1.3389 H 0 0 -1.3823 -2.6195 -0.5141 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 14 > 0.72955 > -2.27889 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.7264 1.8879 0.8754 N 0 0 0.0080 0.7000 1.3198 C 0 0 -0.9859 0.2055 0.2671 C 0 0 -0.3708 -0.1749 -1.0864 C 0 0 0.6611 -1.2958 -1.0179 C 0 0 0.1057 -2.4641 -0.4317 O 0 0 0.0629 2.6352 0.6751 H 0 0 1.3204 2.2268 1.6309 H 0 0 -0.5376 0.9389 2.2397 H 0 0 0.7262 -0.0869 1.5706 H 0 0 -1.7424 0.9822 0.0950 H 0 0 -1.5258 -0.6577 0.6756 H 0 0 0.0811 0.7052 -1.5576 H 0 0 -1.1919 -0.4960 -1.7398 H 0 0 1.5352 -0.9992 -0.4314 H 0 0 1.0106 -1.5505 -2.0238 H 0 0 -0.6641 -2.7225 -0.9666 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 15 > 0.93815 > -2.07029 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.0482 2.1457 0.4543 N 0 0 -0.6378 0.9075 0.9483 C 0 0 0.3822 -0.2306 1.0253 C 0 0 1.0240 -0.6393 -0.3073 C 0 0 0.0327 -1.0963 -1.3722 C 0 0 -0.7587 -2.1772 -0.9006 O 0 0 0.2576 2.0225 -0.5097 H 0 0 -0.7620 2.8730 0.4323 H 0 0 -1.4875 0.6253 0.3182 H 0 0 -1.0348 1.0903 1.9531 H 0 0 -0.1081 -1.1049 1.4713 H 0 0 1.1836 0.0533 1.7199 H 0 0 1.7150 -1.4654 -0.0966 H 0 0 1.6303 0.1824 -0.7044 H 0 0 0.5665 -1.4283 -2.2686 H 0 0 -0.6366 -0.2842 -1.6699 H 0 0 -0.1532 -2.8947 -0.6475 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 16 > 1.10763 > -1.90081 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.5551 2.1840 1.1200 N 0 0 -0.5856 1.2761 1.1306 C 0 0 -0.5687 0.3032 -0.0511 C 0 0 0.5916 -0.6981 -0.0011 C 0 0 0.5792 -1.6703 -1.1770 C 0 0 -0.5464 -2.5343 -1.1162 O 0 0 1.4176 1.6595 1.2574 H 0 0 0.4852 2.8210 1.9127 H 0 0 -1.5028 1.8732 1.0827 H 0 0 -0.6063 0.7228 2.0760 H 0 0 -0.5303 0.8656 -0.9926 H 0 0 -1.5208 -0.2404 -0.0489 H 0 0 0.5301 -1.2637 0.9365 H 0 0 1.5482 -0.1648 -0.0073 H 0 0 1.4758 -2.2972 -1.1447 H 0 0 0.5723 -1.1429 -2.1365 H 0 0 -1.3352 -2.0087 -1.3306 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 17 > 1.11147 > -1.89697 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.3989 1.8748 1.6423 N 0 0 0.0034 0.6092 1.0321 C 0 0 -0.1347 0.7756 -0.4800 C 0 0 -0.7005 -0.4567 -1.1977 C 0 0 0.2151 -1.6768 -1.1725 C 0 0 0.2033 -2.3091 0.0984 O 0 0 1.2980 2.1712 1.2647 H 0 0 0.5399 1.7379 2.6423 H 0 0 -0.9480 0.2853 1.4667 H 0 0 0.7604 -0.1430 1.2720 H 0 0 0.8375 1.0368 -0.9172 H 0 0 -0.8066 1.6189 -0.6879 H 0 0 -0.8715 -0.1801 -2.2452 H 0 0 -1.6752 -0.7093 -0.7637 H 0 0 1.2464 -1.4035 -1.4158 H 0 0 -0.1204 -2.4124 -1.9109 H 0 0 -0.7161 -2.5577 0.2945 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 18 > 1.72298 > -1.28546 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.5245 2.1770 1.1172 N 0 0 -0.4642 0.7619 0.7643 C 0 0 0.8732 0.4433 0.0986 C 0 0 1.1009 -1.0503 -0.1681 C 0 0 0.1643 -1.6550 -1.2094 C 0 0 -1.1364 -1.8630 -0.6800 O 0 0 -1.4407 2.3879 1.5107 H 0 0 -0.4376 2.7444 0.2750 H 0 0 -0.5888 0.1621 1.6718 H 0 0 -1.2961 0.5367 0.0908 H 0 0 1.6881 0.7934 0.7460 H 0 0 0.9631 0.9989 -0.8436 H 0 0 2.1309 -1.1693 -0.5258 H 0 0 1.0181 -1.6008 0.7766 H 0 0 0.0824 -1.0111 -2.0905 H 0 0 0.5467 -2.6269 -1.5382 H 0 0 -1.0493 -2.4469 0.0926 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 19 > 1.72298 > -1.28546 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.8698 1.4371 1.1286 N 0 0 0.3756 0.6946 1.2753 C 0 0 1.1322 0.5758 -0.0484 C 0 0 0.3852 -0.1158 -1.1982 C 0 0 0.0701 -1.5864 -0.9471 C 0 0 -1.0344 -1.7136 -0.0649 O 0 0 -1.3011 1.5595 2.0437 H 0 0 -0.6723 2.3730 0.7770 H 0 0 1.0123 1.2135 2.0010 H 0 0 0.1670 -0.2953 1.6919 H 0 0 2.0726 0.0413 0.1359 H 0 0 1.4157 1.5820 -0.3841 H 0 0 1.0231 -0.0514 -2.0882 H 0 0 -0.5373 0.4317 -1.4229 H 0 0 -0.2016 -2.0700 -1.8910 H 0 0 0.9316 -2.1110 -0.5220 H 0 0 -1.1968 -2.6648 0.0546 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 20 > 1.90088 > -1.10756 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 1.1606 1.5101 0.7292 N 0 0 -0.2096 1.2926 1.1724 C 0 0 -1.0832 0.6420 0.0975 C 0 0 -0.8310 -0.8498 -0.1374 C 0 0 0.4883 -1.1764 -0.8222 C 0 0 0.5049 -2.5639 -1.1377 O 0 0 1.1642 2.1088 -0.0955 H 0 0 1.6750 2.0128 1.4511 H 0 0 -0.6430 2.2630 1.4398 H 0 0 -0.2069 0.6780 2.0789 H 0 0 -2.1284 0.7510 0.4148 H 0 0 -0.9952 1.1900 -0.8490 H 0 0 -1.6484 -1.2448 -0.7552 H 0 0 -0.8969 -1.3980 0.8109 H 0 0 0.5999 -0.6092 -1.7514 H 0 0 1.3403 -0.9742 -0.1688 H 0 0 1.3534 -2.7460 -1.5764 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 21 > 2.10359 > -0.90485 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.2753 0.9249 1.7592 N 0 0 -0.6845 0.9946 0.6648 C 0 0 -0.0094 0.9321 -0.7063 C 0 0 0.8077 -0.3304 -1.0160 C 0 0 -0.0098 -1.6180 -1.0386 C 0 0 -0.3253 -2.0554 0.2746 O 0 0 0.7333 0.0148 1.7592 H 0 0 -0.2212 0.9893 2.6471 H 0 0 -1.2265 1.9439 0.7425 H 0 0 -1.4295 0.1999 0.7696 H 0 0 -0.7829 1.0473 -1.4762 H 0 0 0.6544 1.8003 -0.8120 H 0 0 1.2559 -0.1946 -2.0080 H 0 0 1.6348 -0.4213 -0.3029 H 0 0 -0.9428 -1.4854 -1.5949 H 0 0 0.5605 -2.4160 -1.5252 H 0 0 0.5131 -2.1913 0.7479 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 22 > 2.13211 > -0.87633 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.1834 1.9887 -0.1087 N 0 0 -0.2128 1.2957 1.1719 C 0 0 0.6424 0.0266 1.1782 C 0 0 0.0520 -1.1648 0.4192 C 0 0 0.0471 -1.0195 -1.0966 C 0 0 -0.3361 -2.2543 -1.6921 O 0 0 -0.7038 2.8617 -0.0343 H 0 0 0.7756 2.2450 -0.3390 H 0 0 0.1638 1.9789 1.9416 H 0 0 -1.2487 1.0535 1.4322 H 0 0 1.6515 0.2445 0.8065 H 0 0 0.7647 -0.2805 2.2250 H 0 0 -0.9668 -1.3689 0.7718 H 0 0 0.6313 -2.0610 0.6779 H 0 0 -0.6595 -0.2567 -1.4325 H 0 0 1.0431 -0.7629 -1.4695 H 0 0 -1.2252 -2.4732 -1.3647 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 23 > 2.25753 > -0.75091 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.5286 1.7189 -0.1982 N 0 0 -0.0479 1.2288 1.0464 C 0 0 -0.8942 -0.0306 0.8492 C 0 0 -0.1011 -1.3267 0.6352 C 0 0 0.7005 -1.4263 -0.6572 C 0 0 -0.1302 -1.2480 -1.7942 O 0 0 -0.2160 1.9395 -0.8582 H 0 0 1.0230 2.5925 -0.0220 H 0 0 0.7521 1.0365 1.7692 H 0 0 -0.6815 2.0184 1.4662 H 0 0 -1.6145 0.1161 0.0353 H 0 0 -1.4964 -0.1662 1.7574 H 0 0 0.5710 -1.4878 1.4864 H 0 0 -0.8266 -2.1504 0.6458 H 0 0 1.5209 -0.7043 -0.6930 H 0 0 1.1479 -2.4231 -0.7301 H 0 0 -0.3918 -0.3123 -1.8232 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 24 > 2.76724 > -0.2412 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.9330 1.5650 0.0729 N 0 0 -0.2000 1.2864 0.9449 C 0 0 -0.4180 -0.2114 1.1688 C 0 0 -1.0587 -0.9635 -0.0053 C 0 0 -0.2240 -1.0762 -1.2755 C 0 0 1.0294 -1.6896 -1.0159 O 0 0 1.7837 1.1802 0.4813 H 0 0 1.0747 2.5724 0.0126 H 0 0 -0.0148 1.7654 1.9131 H 0 0 -1.1042 1.7410 0.5261 H 0 0 0.5208 -0.6944 1.4660 H 0 0 -1.0924 -0.3195 2.0286 H 0 0 -1.2751 -1.9804 0.3468 H 0 0 -2.0231 -0.5031 -0.2507 H 0 0 -0.0590 -0.1055 -1.7508 H 0 0 -0.7523 -1.7027 -2.0017 H 0 0 1.5670 -1.0572 -0.5103 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 25 > 2.76725 > -0.24119 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.1319 0.9918 1.7398 N 0 0 -0.7872 0.9803 0.6094 C 0 0 -0.0583 0.9242 -0.7330 C 0 0 0.8554 -0.2854 -0.9770 C 0 0 0.1420 -1.6338 -0.9577 C 0 0 0.1422 -2.1974 0.3463 O 0 0 0.6595 0.1209 1.7691 H 0 0 -0.4012 1.0285 2.6076 H 0 0 -1.4913 0.1480 0.7038 H 0 0 -1.3847 1.8984 0.6428 H 0 0 -0.8094 0.9627 -1.5324 H 0 0 0.5470 1.8336 -0.8439 H 0 0 1.2952 -0.1502 -1.9733 H 0 0 1.6842 -0.2812 -0.2602 H 0 0 0.6812 -2.3374 -1.6002 H 0 0 -0.8868 -1.5676 -1.3255 H 0 0 -0.4238 -1.6504 0.9135 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 26 > 3.26904 > 0.2606 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.5407 1.8949 0.0407 N 0 0 -0.2813 1.3122 1.0915 C 0 0 -0.8367 -0.0691 0.7318 C 0 0 0.2204 -1.1721 0.5800 C 0 0 0.7453 -1.3548 -0.8416 C 0 0 -0.3075 -1.7035 -1.7307 O 0 0 1.4093 1.3695 -0.0444 H 0 0 0.8148 2.8382 0.3132 H 0 0 -1.1238 1.9861 1.2834 H 0 0 0.2994 1.2541 2.0190 H 0 0 -1.5065 -0.3631 1.5508 H 0 0 -1.4657 -0.0015 -0.1636 H 0 0 -0.2500 -2.1168 0.8821 H 0 0 1.0561 -0.9987 1.2673 H 0 0 1.2239 -0.4505 -1.2224 H 0 0 1.4894 -2.1577 -0.8673 H 0 0 -0.7158 -2.5200 -1.3959 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 27 > 3.44194 > 0.4335 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.7650 1.8342 0.1835 N 0 0 -0.1108 1.2600 1.1944 C 0 0 -0.2853 -0.2581 1.0814 C 0 0 -1.0024 -0.7324 -0.1906 C 0 0 -0.0739 -1.0622 -1.3551 C 0 0 0.7933 -2.1290 -0.9955 O 0 0 0.3285 1.7609 -0.7337 H 0 0 1.6306 1.2988 0.1328 H 0 0 -1.0871 1.7549 1.1457 H 0 0 0.3087 1.4913 2.1799 H 0 0 0.6829 -0.7591 1.1973 H 0 0 -0.8930 -0.5709 1.9408 H 0 0 -1.7496 0.0049 -0.5052 H 0 0 -1.5463 -1.6507 0.0665 H 0 0 0.5323 -0.2050 -1.6551 H 0 0 -0.6660 -1.3828 -2.2185 H 0 0 1.3531 -2.3148 -1.7685 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 28 > 3.62414 > 0.6157 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 1.1631 0.8585 1.0720 N 0 0 -0.2910 0.9475 1.0902 C 0 0 -0.9034 0.8174 -0.3054 C 0 0 -1.0369 -0.6110 -0.8524 C 0 0 0.2771 -1.3231 -1.1521 C 0 0 0.8477 -1.8699 0.0277 O 0 0 1.5458 1.5951 0.4808 H 0 0 1.5250 1.0262 2.0097 H 0 0 -0.5663 1.9231 1.5068 H 0 0 -0.6999 0.1825 1.7587 H 0 0 -0.3530 1.4392 -1.0229 H 0 0 -1.9161 1.2397 -0.2595 H 0 0 -1.6372 -1.2061 -0.1539 H 0 0 -1.6042 -0.5441 -1.7891 H 0 0 0.1024 -2.1532 -1.8445 H 0 0 1.0030 -0.6484 -1.6161 H 0 0 0.1990 -2.4844 0.4110 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 29 > 3.89074 > 0.8823 > BEST > 30 > MMFF $$$$ APBD13 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -1.3842 -1.3425 -0.4802 N 0 0 -1.3473 -0.3372 0.5743 C 0 0 -0.6925 0.9772 0.1428 C 0 0 0.8412 1.0187 0.1957 C 0 0 1.5550 0.1624 -0.8430 C 0 0 1.5882 -1.2016 -0.4505 O 0 0 -0.4360 -1.5967 -0.7502 H 0 0 -1.8179 -0.9488 -1.3144 H 0 0 -0.8446 -0.7469 1.4569 H 0 0 -2.3831 -0.1322 0.8677 H 0 0 -1.0392 1.2677 -0.8570 H 0 0 -1.0561 1.7591 0.8229 H 0 0 1.1402 2.0615 0.0315 H 0 0 1.1724 0.7436 1.2041 H 0 0 1.0722 0.2354 -1.8223 H 0 0 2.5919 0.4959 -0.9552 H 0 0 2.0387 -1.2496 0.4098 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD13 > 14 > 30 > 4.4008 > 1.39236 > BEST > 30 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.1945 2.6793 -0.0489 N 0 0 -2.6978 1.3084 -0.0424 C 0 0 -1.1701 1.2977 -0.0360 C 0 0 -0.6269 -0.1329 -0.0378 C 0 0 0.9026 -0.1477 -0.0342 C 0 0 1.4445 -1.5754 -0.0354 C 0 0 2.9665 -1.5988 -0.0356 C 0 0 3.4053 -2.9503 -0.0365 O 0 0 -4.2125 2.6701 -0.0012 H 0 0 -2.8737 3.1648 0.7879 H 0 0 -3.0745 0.7885 -0.9297 H 0 0 -3.0843 0.7864 0.8398 H 0 0 -0.7976 1.8280 0.8496 H 0 0 -0.7916 1.8334 -0.9159 H 0 0 -0.9970 -0.6652 -0.9226 H 0 0 -1.0016 -0.6691 0.8426 H 0 0 1.2732 0.3849 0.8501 H 0 0 1.2771 0.3880 -0.9150 H 0 0 1.0729 -2.1222 -0.9111 H 0 0 1.0731 -2.1235 0.8396 H 0 0 3.3650 -1.1039 0.8557 H 0 0 3.3645 -1.1031 -0.9267 H 0 0 4.3775 -2.9344 -0.0374 H 0 0 1 2 1 0 1 9 1 0 1 10 1 0 2 3 1 0 2 11 1 0 2 12 1 0 3 4 1 0 3 13 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 1 0 5 17 1 0 5 18 1 0 6 7 1 0 6 19 1 0 6 20 1 0 7 8 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 1 > 0 > -3.84697 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.0566 2.5901 0.3582 N 0 0 -2.5960 1.3067 -0.1585 C 0 0 -1.1051 1.1263 0.1217 C 0 0 -0.6023 -0.2194 -0.4054 C 0 0 0.8911 -0.4036 -0.1281 C 0 0 1.3924 -1.7498 -0.6586 C 0 0 2.8867 -1.9409 -0.4238 C 0 0 3.1844 -1.9547 0.9652 O 0 0 -2.5497 3.3465 -0.0998 H 0 0 -4.0388 2.7181 0.1183 H 0 0 -2.7877 1.2594 -1.2361 H 0 0 -3.1690 0.5041 0.3179 H 0 0 -0.9203 1.1879 1.2016 H 0 0 -0.5367 1.9380 -0.3498 H 0 0 -0.7859 -0.2825 -1.4849 H 0 0 -1.1664 -1.0329 0.0669 H 0 0 1.0718 -0.3373 0.9514 H 0 0 1.4553 0.4094 -0.6011 H 0 0 1.1873 -1.8234 -1.7328 H 0 0 0.8405 -2.5552 -0.1593 H 0 0 3.4617 -1.1341 -0.8889 H 0 0 3.2235 -2.8886 -0.8559 H 0 0 2.6736 -2.6781 1.3669 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 2 > 0.43731 > -3.40966 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9727 1.7551 0.9018 N 0 0 -2.6051 1.6650 -0.5061 C 0 0 -1.1041 1.4365 -0.6923 C 0 0 -0.6243 0.0981 -0.1222 C 0 0 0.8676 -0.1146 -0.3881 C 0 0 1.3487 -1.4483 0.1794 C 0 0 2.8340 -1.6654 -0.0783 C 0 0 3.2360 -2.9227 0.4489 O 0 0 -2.4702 2.5267 1.3387 H 0 0 -3.9640 1.9783 0.9791 H 0 0 -2.8926 2.5946 -1.0095 H 0 0 -3.1688 0.8511 -0.9748 H 0 0 -0.5436 2.2583 -0.2288 H 0 0 -0.8812 1.4707 -1.7660 H 0 0 -1.1976 -0.7196 -0.5757 H 0 0 -0.8072 0.0622 0.9582 H 0 0 1.4413 0.7045 0.0623 H 0 0 1.0563 -0.0860 -1.4682 H 0 0 0.7795 -2.2765 -0.2609 H 0 0 1.1559 -1.4923 1.2586 H 0 0 3.4388 -0.8829 0.3913 H 0 0 3.0474 -1.6664 -1.1517 H 0 0 3.0599 -2.9092 1.4051 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 3 > 0.57313 > -3.27384 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.2047 1.4591 -0.8986 N 0 0 -2.5067 1.8709 0.3133 C 0 0 -0.9948 1.6572 0.2155 C 0 0 -0.5903 0.1826 0.1254 C 0 0 0.9320 0.0248 0.1351 C 0 0 1.3391 -1.4442 0.0417 C 0 0 2.8531 -1.6089 0.0530 C 0 0 3.1885 -2.9883 -0.0181 O 0 0 -3.1093 0.4532 -1.0288 H 0 0 -4.2027 1.6343 -0.7878 H 0 0 -2.9108 1.3254 1.1732 H 0 0 -2.7028 2.9354 0.4816 H 0 0 -0.5293 2.1021 1.1040 H 0 0 -0.5993 2.2021 -0.6511 H 0 0 -0.9912 -0.2630 -0.7922 H 0 0 -1.0212 -0.3683 0.9701 H 0 0 1.3407 0.4608 1.0548 H 0 0 1.3641 0.5800 -0.7062 H 0 0 0.9304 -1.8931 -0.8723 H 0 0 0.9064 -2.0126 0.8744 H 0 0 3.2822 -1.2051 0.9753 H 0 0 3.3168 -1.0949 -0.7951 H 0 0 2.8207 -3.3365 -0.8482 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 4 > 0.81792 > -3.02905 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.1303 1.6298 0.8533 N 0 0 -2.5145 1.8596 -0.4480 C 0 0 -1.0025 1.6264 -0.4257 C 0 0 -0.6127 0.1684 -0.1643 C 0 0 0.9028 -0.0244 -0.2561 C 0 0 1.2954 -1.4765 0.0080 C 0 0 2.8026 -1.6762 -0.0832 C 0 0 3.1263 -3.0333 0.1881 O 0 0 -3.0387 0.6487 1.1119 H 0 0 -4.1314 1.8105 0.7882 H 0 0 -2.7080 2.8962 -0.7449 H 0 0 -2.9857 1.2131 -1.1966 H 0 0 -0.5952 1.9373 -1.3960 H 0 0 -0.5393 2.2735 0.3300 H 0 0 -1.1096 -0.4809 -0.8953 H 0 0 -0.9538 -0.1408 0.8303 H 0 0 1.4005 0.6289 0.4708 H 0 0 1.2518 0.2745 -1.2520 H 0 0 0.9476 -1.7903 1.0001 H 0 0 0.7958 -2.1401 -0.7087 H 0 0 3.1791 -1.4221 -1.0793 H 0 0 3.3235 -1.0527 0.6500 H 0 0 2.6744 -3.5808 -0.4765 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 5 > 0.81957 > -3.0274 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.0458 1.4187 0.8290 N 0 0 -2.3103 1.9112 -0.3293 C 0 0 -0.8296 1.5314 -0.2709 C 0 0 -0.5942 0.0188 -0.3253 C 0 0 0.9009 -0.3093 -0.3355 C 0 0 1.1373 -1.8212 -0.3918 C 0 0 2.6206 -2.1708 -0.4379 C 0 0 3.2819 -1.7339 0.7412 O 0 0 -2.6459 1.8096 1.6810 H 0 0 -4.0082 1.7511 0.7853 H 0 0 -2.4004 3.0022 -0.3712 H 0 0 -2.7640 1.5100 -1.2420 H 0 0 -0.3766 1.9436 0.6396 H 0 0 -0.3189 2.0057 -1.1182 H 0 0 -1.0659 -0.3930 -1.2257 H 0 0 -1.0644 -0.4664 0.5381 H 0 0 1.3712 0.1089 0.5625 H 0 0 1.3755 0.1677 -1.2015 H 0 0 0.6438 -2.2399 -1.2764 H 0 0 0.6824 -2.2842 0.4922 H 0 0 3.1068 -1.6990 -1.2975 H 0 0 2.7556 -3.2536 -0.5252 H 0 0 2.8452 -2.1617 1.4973 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 6 > 0.83777 > -3.0092 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.2470 2.3112 -0.3350 N 0 0 -2.5180 1.0484 -0.3327 C 0 0 -1.0717 1.2713 0.1064 C 0 0 -0.2903 -0.0452 0.1259 C 0 0 1.1598 0.1773 0.5612 C 0 0 1.9549 -1.1208 0.7028 C 0 0 2.1581 -1.8609 -0.6134 C 0 0 3.0002 -2.9879 -0.4034 O 0 0 -2.8082 2.9600 -0.9873 H 0 0 -4.1929 2.1546 -0.6807 H 0 0 -2.5462 0.6113 -1.3368 H 0 0 -3.0156 0.3507 0.3493 H 0 0 -1.0533 1.7224 1.1066 H 0 0 -0.5799 1.9770 -0.5752 H 0 0 -0.3177 -0.4927 -0.8740 H 0 0 -0.7760 -0.7497 0.8118 H 0 0 1.1686 0.6916 1.5302 H 0 0 1.6634 0.8407 -0.1525 H 0 0 1.4664 -1.7852 1.4265 H 0 0 2.9376 -0.8909 1.1339 H 0 0 2.6399 -1.2149 -1.3536 H 0 0 1.2124 -2.2185 -1.0306 H 0 0 2.5614 -3.5639 0.2457 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 7 > 0.95701 > -2.88996 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.6307 2.3459 -0.6704 N 0 0 -2.6579 1.3612 0.4044 C 0 0 -1.2558 0.8985 0.8058 C 0 0 -0.5303 0.1197 -0.2956 C 0 0 0.8203 -0.4069 0.1965 C 0 0 1.5479 -1.1842 -0.9043 C 0 0 2.9135 -1.6863 -0.4485 C 0 0 2.7838 -2.5999 0.6316 O 0 0 -2.2616 1.9217 -1.5200 H 0 0 -3.5845 2.6301 -0.8903 H 0 0 -3.2668 0.5026 0.1003 H 0 0 -3.1442 1.8127 1.2760 H 0 0 -1.3487 0.2602 1.6936 H 0 0 -0.6518 1.7645 1.1048 H 0 0 -0.3679 0.7631 -1.1678 H 0 0 -1.1542 -0.7209 -0.6226 H 0 0 0.6637 -1.0538 1.0678 H 0 0 1.4439 0.4335 0.5249 H 0 0 1.6783 -0.5445 -1.7847 H 0 0 0.9282 -2.0382 -1.2035 H 0 0 3.5454 -0.8554 -0.1197 H 0 0 3.4266 -2.1969 -1.2696 H 0 0 2.2239 -3.3346 0.3280 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 8 > 1.08646 > -2.76051 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.7311 2.2264 0.9117 N 0 0 -2.4457 1.1607 -0.0419 C 0 0 -0.9749 0.7527 0.0415 C 0 0 -0.6554 -0.3608 -0.9592 C 0 0 0.8294 -0.7352 -1.0010 C 0 0 1.3330 -1.3681 0.3004 C 0 0 2.7667 -1.8717 0.1759 C 0 0 3.6432 -0.7817 -0.0707 O 0 0 -2.5412 1.9002 1.8584 H 0 0 -3.7248 2.4503 0.8806 H 0 0 -3.0898 0.3006 0.1715 H 0 0 -2.6829 1.5134 -1.0513 H 0 0 -0.3369 1.6219 -0.1620 H 0 0 -0.7495 0.4151 1.0598 H 0 0 -1.2526 -1.2509 -0.7263 H 0 0 -0.9532 -0.0354 -1.9639 H 0 0 1.4231 0.1551 -1.2407 H 0 0 0.9785 -1.4451 -1.8241 H 0 0 0.6832 -2.2049 0.5806 H 0 0 1.2897 -0.6255 1.1050 H 0 0 2.8597 -2.5923 -0.6428 H 0 0 3.0748 -2.3572 1.1073 H 0 0 4.5416 -1.1475 -0.1379 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 9 > 1.19209 > -2.65488 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.6940 2.3173 0.9092 N 0 0 -2.3924 1.3626 -0.1510 C 0 0 -0.9877 0.7890 0.0348 C 0 0 -0.6583 -0.2264 -1.0625 C 0 0 0.7796 -0.7503 -0.9965 C 0 0 1.0674 -1.5785 0.2597 C 0 0 2.4530 -2.2156 0.2214 C 0 0 3.4671 -1.2218 0.1733 O 0 0 -2.0261 3.0865 0.8788 H 0 0 -3.6114 2.7287 0.7425 H 0 0 -2.4726 1.8628 -1.1224 H 0 0 -3.1342 0.5572 -0.1278 H 0 0 -0.9198 0.3109 1.0189 H 0 0 -0.2492 1.6003 0.0154 H 0 0 -0.8047 0.2452 -2.0423 H 0 0 -1.3591 -1.0686 -1.0102 H 0 0 1.4778 0.0932 -1.0584 H 0 0 0.9565 -1.3725 -1.8827 H 0 0 0.3143 -2.3678 0.3645 H 0 0 1.0002 -0.9331 1.1426 H 0 0 2.5630 -2.8593 -0.6569 H 0 0 2.6161 -2.8296 1.1128 H 0 0 3.3615 -0.6574 0.9581 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 10 > 1.29418 > -2.55279 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.1573 0.9715 0.5096 N 0 0 -2.4129 1.4535 -0.6475 C 0 0 -0.9175 1.5832 -0.3524 C 0 0 -0.2476 0.2407 -0.0398 C 0 0 1.2587 0.4126 0.1727 C 0 0 1.9617 -0.8782 0.5933 C 0 0 1.9384 -1.9639 -0.4755 C 0 0 2.7130 -3.0762 -0.0446 O 0 0 -3.0376 1.6182 1.2881 H 0 0 -4.1530 0.9651 0.2927 H 0 0 -2.8076 2.4319 -0.9429 H 0 0 -2.5706 0.7694 -1.4883 H 0 0 -0.7637 2.2772 0.4836 H 0 0 -0.4315 2.0325 -1.2274 H 0 0 -0.4323 -0.4520 -0.8685 H 0 0 -0.6918 -0.2003 0.8600 H 0 0 1.4271 1.1645 0.9537 H 0 0 1.7204 0.8003 -0.7435 H 0 0 1.5183 -1.2647 1.5194 H 0 0 3.0059 -0.6499 0.8421 H 0 0 2.3685 -1.5979 -1.4127 H 0 0 0.9227 -2.3165 -0.6763 H 0 0 2.3195 -3.4040 0.7821 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 11 > 1.3484 > -2.49857 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1955 1.8663 1.4111 N 0 0 -2.5349 1.4608 0.0525 C 0 0 -1.2887 1.1897 -0.7923 C 0 0 -0.4577 0.0093 -0.2773 C 0 0 0.7421 -0.2598 -1.1893 C 0 0 1.5448 -1.4972 -0.7862 C 0 0 2.2395 -1.3640 0.5634 C 0 0 3.0252 -2.5229 0.8144 O 0 0 -1.6310 2.7144 1.3851 H 0 0 -3.0480 2.1047 1.9161 H 0 0 -3.1237 2.2550 -0.4196 H 0 0 -3.1639 0.5649 0.0900 H 0 0 -0.6645 2.0914 -0.8331 H 0 0 -1.6093 0.9828 -1.8210 H 0 0 -1.0879 -0.8866 -0.2259 H 0 0 -0.1088 0.2220 0.7387 H 0 0 1.4008 0.6171 -1.2029 H 0 0 0.3863 -0.4035 -2.2170 H 0 0 2.3007 -1.6942 -1.5570 H 0 0 0.8976 -2.3830 -0.7786 H 0 0 1.5152 -1.2766 1.3777 H 0 0 2.8960 -0.4885 0.5897 H 0 0 3.6888 -2.5860 0.1065 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 12 > 1.39694 > -2.45003 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.8017 2.4651 -0.8183 N 0 0 -1.9297 1.8059 0.4754 C 0 0 -2.1624 0.2994 0.3396 C 0 0 -1.0520 -0.4880 -0.3661 C 0 0 0.3030 -0.3946 0.3381 C 0 0 1.3402 -1.2912 -0.3365 C 0 0 2.6939 -1.2036 0.3562 C 0 0 3.6318 -2.0372 -0.3113 O 0 0 -1.6647 3.4649 -0.6745 H 0 0 -0.9644 2.1326 -1.2942 H 0 0 -1.0421 2.0088 1.0832 H 0 0 -2.7828 2.2451 1.0045 H 0 0 -3.1023 0.1300 -0.2016 H 0 0 -2.3086 -0.1191 1.3435 H 0 0 -1.3605 -1.5403 -0.4101 H 0 0 -0.9544 -0.1534 -1.4055 H 0 0 0.6628 0.6403 0.3242 H 0 0 0.1925 -0.6877 1.3890 H 0 0 0.9979 -2.3335 -0.3361 H 0 0 1.4541 -1.0131 -1.3918 H 0 0 2.6284 -1.5225 1.4014 H 0 0 3.0778 -0.1790 0.3334 H 0 0 3.2932 -2.9479 -0.2735 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 13 > 1.43054 > -2.41643 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.6833 2.5736 -0.0295 N 0 0 -1.9410 1.3999 0.7953 C 0 0 -2.0559 0.1250 -0.0430 C 0 0 -0.8175 -0.2296 -0.8748 C 0 0 0.4287 -0.4955 -0.0267 C 0 0 1.6006 -0.9611 -0.8969 C 0 0 2.8667 -1.1957 -0.0803 C 0 0 2.6717 -2.2320 0.8716 O 0 0 -2.4379 2.6912 -0.7043 H 0 0 -1.6901 3.4073 0.5564 H 0 0 -2.8780 1.5504 1.3433 H 0 0 -1.1481 1.2993 1.5429 H 0 0 -2.9126 0.2192 -0.7228 H 0 0 -2.2872 -0.7126 0.6268 H 0 0 -0.6100 0.5667 -1.5992 H 0 0 -1.0497 -1.1281 -1.4604 H 0 0 0.2001 -1.2564 0.7287 H 0 0 0.7211 0.4160 0.5063 H 0 0 1.8074 -0.2120 -1.6699 H 0 0 1.3184 -1.8919 -1.4036 H 0 0 3.1588 -0.2881 0.4572 H 0 0 3.6959 -1.4829 -0.7346 H 0 0 2.4179 -3.0338 0.3836 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 14 > 1.52625 > -2.32072 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8133 2.2437 0.0741 N 0 0 -2.6071 0.9235 -0.5089 C 0 0 -1.1215 0.5764 -0.6338 C 0 0 -0.4182 0.4555 0.7225 C 0 0 1.0803 0.1589 0.6051 C 0 0 1.3850 -1.2197 0.0212 C 0 0 2.8801 -1.5143 0.0364 C 0 0 3.1223 -2.8081 -0.5001 O 0 0 -2.3632 2.9496 -0.5071 H 0 0 -3.8085 2.4629 0.0722 H 0 0 -3.0665 0.8987 -1.5032 H 0 0 -3.1162 0.1736 0.1060 H 0 0 -0.6148 1.3313 -1.2480 H 0 0 -1.0453 -0.3737 -1.1744 H 0 0 -0.9016 -0.3263 1.3210 H 0 0 -0.5305 1.3937 1.2787 H 0 0 1.5199 0.2263 1.6081 H 0 0 1.5622 0.9342 -0.0030 H 0 0 1.0196 -1.2938 -1.0093 H 0 0 0.8570 -1.9979 0.5861 H 0 0 3.2710 -1.4955 1.0585 H 0 0 3.4367 -0.7823 -0.5577 H 0 0 2.7915 -2.8126 -1.4144 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 15 > 1.53979 > -2.30718 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1808 2.1662 0.9921 N 0 0 -2.5022 1.0182 0.1532 C 0 0 -1.3524 0.6587 -0.7896 C 0 0 -0.0871 0.2088 -0.0510 C 0 0 1.0084 -0.2060 -1.0366 C 0 0 2.3362 -0.5559 -0.3557 C 0 0 2.2723 -1.7650 0.5717 C 0 0 1.8138 -2.9157 -0.1230 O 0 0 -1.9790 2.9744 0.4049 H 0 0 -2.9952 2.4148 1.5521 H 0 0 -3.3946 1.2485 -0.4392 H 0 0 -2.7449 0.1617 0.7914 H 0 0 -1.1200 1.5160 -1.4339 H 0 0 -1.6891 -0.1493 -1.4510 H 0 0 -0.3376 -0.6317 0.6059 H 0 0 0.2861 1.0206 0.5840 H 0 0 1.1922 0.6195 -1.7357 H 0 0 0.6628 -1.0542 -1.6395 H 0 0 2.7043 0.3112 0.2049 H 0 0 3.0681 -0.7611 -1.1470 H 0 0 1.6036 -1.5851 1.4182 H 0 0 3.2655 -1.9831 0.9777 H 0 0 2.4207 -3.0695 -0.8670 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 16 > 1.55569 > -2.29128 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.4501 2.8235 -0.2082 N 0 0 -1.6216 1.7443 0.3189 C 0 0 -1.7486 0.5026 -0.5633 C 0 0 -0.9754 -0.7051 -0.0240 C 0 0 0.5430 -0.5087 -0.0303 C 0 0 1.2664 -1.7855 0.4105 C 0 0 2.7786 -1.6067 0.4932 C 0 0 3.3377 -1.3801 -0.7926 O 0 0 -3.4273 2.5338 -0.2159 H 0 0 -2.3958 3.6267 0.4168 H 0 0 -1.9328 1.5153 1.3438 H 0 0 -0.5841 2.0899 0.3518 H 0 0 -1.4084 0.7299 -1.5816 H 0 0 -2.8063 0.2194 -0.6408 H 0 0 -1.2255 -1.5749 -0.6444 H 0 0 -1.3156 -0.9348 0.9930 H 0 0 0.8187 0.3090 0.6447 H 0 0 0.8660 -0.2246 -1.0383 H 0 0 1.0355 -2.5874 -0.3011 H 0 0 0.8930 -2.0953 1.3936 H 0 0 3.2354 -2.5165 0.8949 H 0 0 3.0512 -0.7750 1.1511 H 0 0 3.0660 -0.4929 -1.0816 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 17 > 1.68441 > -2.16256 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.2194 2.0959 1.1616 N 0 0 -1.7507 0.8165 0.6398 C 0 0 -1.1756 0.9976 -0.7642 C 0 0 -0.7457 -0.3199 -1.4181 C 0 0 0.3333 -1.1137 -0.6743 C 0 0 1.6443 -0.3410 -0.4987 C 0 0 2.7420 -1.2049 0.1120 C 0 0 2.3707 -1.6037 1.4236 O 0 0 -2.9547 2.4638 0.5592 H 0 0 -2.6453 1.9517 2.0762 H 0 0 -0.9895 0.4238 1.3207 H 0 0 -2.5838 0.1055 0.6198 H 0 0 -0.3301 1.6955 -0.7376 H 0 0 -1.9335 1.4602 -1.4101 H 0 0 -1.6282 -0.9615 -1.5346 H 0 0 -0.3887 -0.1020 -2.4325 H 0 0 -0.0479 -1.4384 0.3003 H 0 0 0.5327 -2.0292 -1.2456 H 0 0 1.9840 0.0361 -1.4700 H 0 0 1.4717 0.5215 0.1549 H 0 0 2.9192 -2.1000 -0.4928 H 0 0 3.6742 -0.6348 0.1766 H 0 0 3.0981 -2.1457 1.7738 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 18 > 1.74008 > -2.10689 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.8136 2.5998 0.3797 N 0 0 -1.4083 1.3608 -0.2758 C 0 0 -1.4712 0.1964 0.7117 C 0 0 -1.1485 -1.1586 0.0729 C 0 0 0.2409 -1.2849 -0.5603 C 0 0 1.3848 -1.0600 0.4334 C 0 0 2.7485 -1.3386 -0.1886 C 0 0 2.9944 -0.4230 -1.2462 O 0 0 -2.7728 2.5138 0.7132 H 0 0 -1.8154 3.3572 -0.3022 H 0 0 -0.3908 1.4885 -0.6573 H 0 0 -2.0668 1.1699 -1.1300 H 0 0 -2.4821 0.1343 1.1358 H 0 0 -0.7968 0.3822 1.5562 H 0 0 -1.9001 -1.3751 -0.6968 H 0 0 -1.2607 -1.9367 0.8383 H 0 0 0.3308 -0.5913 -1.4038 H 0 0 0.3286 -2.2940 -0.9828 H 0 0 1.2497 -1.7096 1.3056 H 0 0 1.3631 -0.0212 0.7816 H 0 0 2.7985 -2.3579 -0.5847 H 0 0 3.5347 -1.2152 0.5630 H 0 0 3.8720 -0.6338 -1.6080 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 19 > 1.74009 > -2.10688 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8574 2.4275 -0.5954 N 0 0 -1.7413 1.4932 -0.6973 C 0 0 -1.6303 0.6640 0.5818 C 0 0 -0.5425 -0.4135 0.5111 C 0 0 0.8722 0.1614 0.4028 C 0 0 1.9651 -0.8986 0.5501 C 0 0 1.9695 -1.9312 -0.5703 C 0 0 3.0813 -2.8040 -0.4120 O 0 0 -2.7035 3.0618 0.1874 H 0 0 -2.8889 3.0085 -1.4322 H 0 0 -0.8219 2.0602 -0.8734 H 0 0 -1.9026 0.8374 -1.5593 H 0 0 -2.5893 0.1658 0.7746 H 0 0 -1.4388 1.3205 1.4400 H 0 0 -0.7478 -1.0747 -0.3385 H 0 0 -0.6116 -1.0285 1.4169 H 0 0 1.0163 0.9137 1.1879 H 0 0 0.9994 0.6747 -0.5571 H 0 0 1.8702 -1.4065 1.5179 H 0 0 2.9429 -0.4008 0.5760 H 0 0 2.0593 -1.4462 -1.5471 H 0 0 1.0594 -2.5380 -0.5686 H 0 0 2.9903 -3.2398 0.4525 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 20 > 1.74463 > -2.10234 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.0281 1.5477 -1.5047 N 0 0 -2.3441 1.1850 -0.1285 C 0 0 -1.2836 0.2629 0.4774 C 0 0 0.0924 0.9272 0.5901 C 0 0 1.1158 0.0764 1.3495 C 0 0 1.4169 -1.2950 0.7436 C 0 0 1.9637 -1.2306 -0.6768 C 0 0 2.3238 -2.5364 -1.1107 O 0 0 -1.9639 0.7057 -2.0753 H 0 0 -2.7914 2.0999 -1.8931 H 0 0 -3.3155 0.6788 -0.1071 H 0 0 -2.4366 2.0960 0.4727 H 0 0 -1.2141 -0.6510 -0.1243 H 0 0 -1.6204 -0.0402 1.4765 H 0 0 -0.0143 1.8816 1.1210 H 0 0 0.4804 1.1706 -0.4052 H 0 0 0.7640 -0.0682 2.3786 H 0 0 2.0516 0.6445 1.4221 H 0 0 0.5244 -1.9314 0.7672 H 0 0 2.1484 -1.8089 1.3808 H 0 0 2.8587 -0.6027 -0.7218 H 0 0 1.2262 -0.8322 -1.3795 H 0 0 1.5219 -3.0857 -1.0815 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 21 > 1.84889 > -1.99808 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0667 2.6293 -0.0193 N 0 0 -1.9311 1.6054 0.5541 C 0 0 -2.0313 0.3711 -0.3448 C 0 0 -0.7029 -0.3386 -0.6362 C 0 0 -0.0160 -0.8753 0.6222 C 0 0 1.1878 -1.7682 0.3168 C 0 0 2.3332 -1.0351 -0.3703 C 0 0 3.4467 -1.9093 -0.5082 O 0 0 -1.4287 2.9146 -0.9283 H 0 0 -1.0876 3.4596 0.5712 H 0 0 -2.9336 2.0252 0.6945 H 0 0 -1.5596 1.3298 1.5460 H 0 0 -2.4859 0.6594 -1.3014 H 0 0 -2.7226 -0.3431 0.1199 H 0 0 -0.0326 0.3429 -1.1713 H 0 0 -0.9073 -1.1741 -1.3173 H 0 0 -0.7381 -1.4606 1.2047 H 0 0 0.3081 -0.0446 1.2593 H 0 0 0.8776 -2.6228 -0.2973 H 0 0 1.5571 -2.2012 1.2552 H 0 0 2.6547 -0.1723 0.2212 H 0 0 2.0523 -0.6844 -1.3676 H 0 0 3.1584 -2.6678 -1.0442 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 22 > 1.96341 > -1.88356 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.1168 2.0895 0.4007 N 0 0 -2.3486 0.8568 0.2728 C 0 0 -0.9067 1.1690 -0.1241 C 0 0 -0.0790 -0.1130 -0.2545 C 0 0 1.3670 0.1984 -0.6441 C 0 0 2.2152 -1.0396 -0.9613 C 0 0 2.4640 -1.9551 0.2323 C 0 0 1.3124 -2.7400 0.5019 O 0 0 -3.1291 2.5807 -0.4923 H 0 0 -4.0869 1.8623 0.6151 H 0 0 -2.8179 0.2129 -0.4792 H 0 0 -2.3693 0.3230 1.2290 H 0 0 -0.8929 1.7114 -1.0780 H 0 0 -0.4482 1.8247 0.6269 H 0 0 -0.5326 -0.7670 -1.0086 H 0 0 -0.1021 -0.6465 0.7019 H 0 0 1.8470 0.7754 0.1559 H 0 0 1.3654 0.8402 -1.5343 H 0 0 1.7390 -1.6039 -1.7720 H 0 0 3.1858 -0.6885 -1.3321 H 0 0 2.7256 -1.3811 1.1269 H 0 0 3.2865 -2.6407 0.0043 H 0 0 1.5242 -3.3058 1.2638 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 23 > 2.04842 > -1.79855 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9888 2.2206 0.3236 N 0 0 -2.2535 0.9620 0.3604 C 0 0 -0.8631 1.1420 -0.2466 C 0 0 -0.0764 -0.1718 -0.2271 C 0 0 1.3196 0.0098 -0.8252 C 0 0 2.1064 -1.2954 -0.9982 C 0 0 2.4751 -1.9865 0.3098 C 0 0 1.3496 -2.6670 0.8438 O 0 0 -3.8917 2.0978 0.7799 H 0 0 -2.4893 2.9261 0.8636 H 0 0 -2.1729 0.6191 1.3978 H 0 0 -2.8138 0.2051 -0.1989 H 0 0 -0.9535 1.4991 -1.2804 H 0 0 -0.3087 1.9069 0.3119 H 0 0 -0.6243 -0.9355 -0.7919 H 0 0 0.0025 -0.5203 0.8083 H 0 0 1.2254 0.4776 -1.8134 H 0 0 1.8976 0.7054 -0.2044 H 0 0 1.5321 -1.9800 -1.6337 H 0 0 3.0339 -1.0534 -1.5312 H 0 0 3.2556 -2.7315 0.1244 H 0 0 2.8456 -1.2691 1.0488 H 0 0 1.6377 -3.0919 1.6696 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 24 > 2.04914 > -1.79783 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.0885 1.7250 0.7379 N 0 0 -1.8180 0.2928 0.7219 C 0 0 -1.5467 -0.2223 -0.6929 C 0 0 -0.3537 0.4227 -1.4094 C 0 0 0.9932 0.3144 -0.6873 C 0 0 1.4436 -1.1312 -0.4561 C 0 0 2.8471 -1.2064 0.1367 C 0 0 2.8924 -0.5830 1.4125 O 0 0 -2.8975 1.9281 0.1523 H 0 0 -2.3394 2.0117 1.6831 H 0 0 -2.6852 -0.2364 1.1326 H 0 0 -0.9711 0.0754 1.3803 H 0 0 -2.4417 -0.0646 -1.3090 H 0 0 -1.4030 -1.3084 -0.6495 H 0 0 -0.5680 1.4837 -1.5870 H 0 0 -0.2606 -0.0359 -2.4020 H 0 0 0.9501 0.8540 0.2654 H 0 0 1.7462 0.8288 -1.2978 H 0 0 1.4259 -1.6810 -1.4040 H 0 0 0.7446 -1.6238 0.2289 H 0 0 3.5736 -0.7088 -0.5132 H 0 0 3.1572 -2.2498 0.2536 H 0 0 2.2437 -1.0319 1.9811 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 25 > 2.05983 > -1.78714 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8275 1.6172 0.9321 N 0 0 -2.2182 1.8595 -0.3700 C 0 0 -0.8287 1.2267 -0.4778 C 0 0 -0.8583 -0.3018 -0.3718 C 0 0 0.4956 -0.9579 -0.6651 C 0 0 1.5660 -0.6355 0.3826 C 0 0 2.8959 -1.3258 0.0945 C 0 0 2.7839 -2.7343 0.2376 O 0 0 -2.2369 2.0076 1.6651 H 0 0 -3.7170 2.1114 0.9869 H 0 0 -2.1347 2.9402 -0.5293 H 0 0 -2.8724 1.4630 -1.1539 H 0 0 -0.1798 1.6476 0.2991 H 0 0 -0.3940 1.5132 -1.4433 H 0 0 -1.5886 -0.6943 -1.0904 H 0 0 -1.1995 -0.6064 0.6246 H 0 0 0.8454 -0.6518 -1.6585 H 0 0 0.3386 -2.0421 -0.7055 H 0 0 1.2025 -0.9472 1.3690 H 0 0 1.7416 0.4448 0.4166 H 0 0 3.6501 -0.9828 0.8096 H 0 0 3.2594 -1.0976 -0.9128 H 0 0 2.2604 -3.0676 -0.5103 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 26 > 2.15814 > -1.68883 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.7138 0.9760 1.7129 N 0 0 -2.1700 0.8087 0.3387 C 0 0 -1.1802 1.3967 -0.6692 C 0 0 0.2291 0.7914 -0.6354 C 0 0 0.2517 -0.7049 -0.9577 C 0 0 1.6690 -1.2607 -1.1415 C 0 0 2.5443 -1.1821 0.1052 C 0 0 1.9387 -1.8600 1.1963 O 0 0 -1.5885 1.9671 1.9147 H 0 0 -2.4337 0.6418 2.3520 H 0 0 -3.1368 1.3113 0.2222 H 0 0 -2.3377 -0.2541 0.1383 H 0 0 -1.0956 2.4780 -0.5004 H 0 0 -1.5961 1.2759 -1.6772 H 0 0 0.6832 0.9743 0.3447 H 0 0 0.8450 1.3256 -1.3696 H 0 0 -0.3060 -0.8810 -1.8858 H 0 0 -0.2609 -1.2691 -0.1708 H 0 0 2.1671 -0.7391 -1.9669 H 0 0 1.5746 -2.3131 -1.4368 H 0 0 2.7246 -0.1451 0.4022 H 0 0 3.5183 -1.6437 -0.0869 H 0 0 1.7887 -2.7808 0.9221 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 27 > 2.16368 > -1.68329 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.3533 1.7960 1.4110 N 0 0 -2.0924 1.1884 0.3114 C 0 0 -1.2995 1.2173 -0.9969 C 0 0 0.0490 0.4865 -0.9643 C 0 0 -0.0814 -1.0095 -0.6673 C 0 0 1.2316 -1.7786 -0.8576 C 0 0 2.3546 -1.3527 0.0825 C 0 0 1.9580 -1.4797 1.4402 O 0 0 -1.1330 2.7644 1.1827 H 0 0 -1.9437 1.8242 2.2412 H 0 0 -3.0314 1.7353 0.1701 H 0 0 -2.3594 0.1607 0.5768 H 0 0 -1.1194 2.2613 -1.2846 H 0 0 -1.9208 0.7839 -1.7905 H 0 0 0.7061 0.9623 -0.2280 H 0 0 0.5289 0.6174 -1.9422 H 0 0 -0.8315 -1.4453 -1.3387 H 0 0 -0.4473 -1.1616 0.3542 H 0 0 1.5712 -1.6801 -1.8951 H 0 0 1.0183 -2.8416 -0.6890 H 0 0 2.6511 -0.3147 -0.0934 H 0 0 3.2387 -1.9789 -0.0761 H 0 0 1.7046 -2.4071 1.5856 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 28 > 2.16391 > -1.68306 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.7699 1.0454 -1.6521 N 0 0 -2.2311 0.5870 -0.3477 C 0 0 -1.3314 1.0844 0.7857 C 0 0 0.1373 0.6498 0.6979 C 0 0 0.3223 -0.8691 0.7429 C 0 0 1.7893 -1.2943 0.8792 C 0 0 2.6768 -0.8857 -0.2921 C 0 0 2.1751 -1.4027 -1.5159 O 0 0 -2.4360 0.7568 -2.3673 H 0 0 -1.7517 2.0642 -1.6713 H 0 0 -2.2848 -0.5062 -0.3446 H 0 0 -3.2493 0.9566 -0.1813 H 0 0 -1.7492 0.7386 1.7395 H 0 0 -1.3655 2.1812 0.8161 H 0 0 0.6754 1.1017 1.5405 H 0 0 0.5862 1.0585 -0.2140 H 0 0 -0.1075 -1.3289 -0.1540 H 0 0 -0.2304 -1.2735 1.5999 H 0 0 1.8086 -2.3877 0.9681 H 0 0 2.2073 -0.8895 1.8082 H 0 0 3.6924 -1.2689 -0.1490 H 0 0 2.7453 0.2023 -0.3810 H 0 0 2.1256 -2.3697 -1.4269 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 29 > 2.16423 > -1.68274 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8373 1.8597 -0.1420 N 0 0 -2.3314 0.6475 0.4906 C 0 0 -0.8060 0.6485 0.6208 C 0 0 -0.0789 0.5853 -0.7262 C 0 0 1.4480 0.6045 -0.5942 C 0 0 2.0642 -0.5515 0.1950 C 0 0 1.7511 -1.9254 -0.3836 C 0 0 2.4609 -2.9228 0.3405 O 0 0 -2.5192 1.9055 -1.1087 H 0 0 -3.8549 1.8175 -0.1837 H 0 0 -2.6620 -0.2292 -0.0773 H 0 0 -2.7704 0.5715 1.4914 H 0 0 -0.5265 -0.2195 1.2287 H 0 0 -0.4823 1.5388 1.1743 H 0 0 -0.3654 1.4468 -1.3406 H 0 0 -0.3970 -0.3062 -1.2786 H 0 0 1.7516 1.5475 -0.1226 H 0 0 1.8807 0.6125 -1.6025 H 0 0 1.7511 -0.5126 1.2449 H 0 0 3.1536 -0.4190 0.2200 H 0 0 2.0602 -1.9869 -1.4315 H 0 0 0.6841 -2.1589 -0.3236 H 0 0 2.1728 -2.8716 1.2679 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 30 > 2.29791 > -1.54906 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 0.6087 1.5263 2.5908 N 0 0 -0.0312 2.1172 1.4217 C 0 0 0.4245 1.4528 0.1204 C 0 0 0.0095 -0.0189 0.0218 C 0 0 0.5026 -0.7049 -1.2565 C 0 0 0.0059 -0.0978 -2.5737 C 0 0 -1.5104 -0.0266 -2.7200 C 0 0 -2.0927 -1.3199 -2.6520 O 0 0 1.6202 1.6250 2.5147 H 0 0 0.3323 2.0423 3.4250 H 0 0 0.2125 3.1847 1.3847 H 0 0 -1.1186 2.0328 1.5240 H 0 0 1.5140 1.5378 0.0220 H 0 0 -0.0131 2.0152 -0.7123 H 0 0 -1.0807 -0.1027 0.0968 H 0 0 0.4193 -0.5737 0.8745 H 0 0 0.2145 -1.7625 -1.2158 H 0 0 1.5999 -0.6919 -1.2643 H 0 0 0.4050 -0.7154 -3.3883 H 0 0 0.4285 0.9044 -2.7055 H 0 0 -1.7634 0.3976 -3.6969 H 0 0 -1.9687 0.6110 -1.9581 H 0 0 -2.0015 -1.6376 -1.7381 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 31 > 2.49682 > -1.35015 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8674 1.3832 -0.2035 N 0 0 -1.9823 0.6897 0.7242 C 0 0 -0.5389 1.1897 0.6321 C 0 0 0.1467 0.9971 -0.7260 C 0 0 0.1944 -0.4434 -1.2453 C 0 0 0.8611 -1.4585 -0.3161 C 0 0 2.3219 -1.1460 -0.0169 C 0 0 2.8774 -2.1779 0.7892 O 0 0 -2.5945 1.1748 -1.1628 H 0 0 -3.8153 1.0239 -0.0965 H 0 0 -2.0328 -0.3891 0.5454 H 0 0 -2.3475 0.8602 1.7430 H 0 0 0.0521 0.6925 1.4104 H 0 0 -0.5157 2.2594 0.8784 H 0 0 1.1678 1.3912 -0.6566 H 0 0 -0.3549 1.6188 -1.4777 H 0 0 0.7236 -0.4444 -2.2067 H 0 0 -0.8240 -0.7852 -1.4643 H 0 0 0.7988 -2.4514 -0.7800 H 0 0 0.3050 -1.5492 0.6243 H 0 0 2.4241 -0.2077 0.5351 H 0 0 2.9102 -1.0710 -0.9370 H 0 0 2.8112 -3.0087 0.2883 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 32 > 2.52382 > -1.32315 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1101 1.5989 1.4286 N 0 0 -2.3241 1.4300 -0.0035 C 0 0 -1.0092 1.2313 -0.7598 C 0 0 -0.2764 -0.0562 -0.3652 C 0 0 1.0003 -0.2385 -1.1888 C 0 0 1.6957 -1.5899 -0.9832 C 0 0 2.2766 -1.7947 0.4125 C 0 0 1.2604 -2.0814 1.3615 O 0 0 -1.5152 2.4098 1.5933 H 0 0 -3.0002 1.7992 1.8826 H 0 0 -2.8333 2.3177 -0.3946 H 0 0 -2.9853 0.5730 -0.1709 H 0 0 -0.3525 2.0952 -0.5964 H 0 0 -1.2318 1.2046 -1.8338 H 0 0 -0.9399 -0.9157 -0.5174 H 0 0 -0.0249 -0.0171 0.6994 H 0 0 1.7026 0.5733 -0.9628 H 0 0 0.7522 -0.1494 -2.2541 H 0 0 2.5172 -1.6528 -1.7072 H 0 0 0.9910 -2.3961 -1.2188 H 0 0 2.8258 -0.9093 0.7473 H 0 0 2.9726 -2.6399 0.4083 H 0 0 0.7867 -2.8732 1.0549 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 33 > 2.58746 > -1.25951 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.0204 2.6829 0.3212 N 0 0 -1.8189 1.2378 0.3323 C 0 0 -0.8384 0.8332 -0.7678 C 0 0 -0.6421 -0.6826 -0.8753 C 0 0 -0.0796 -1.3699 0.3730 C 0 0 1.2605 -0.8258 0.8808 C 0 0 2.4002 -0.8755 -0.1315 C 0 0 2.6682 -2.2102 -0.5354 O 0 0 -2.4093 2.9685 -0.5766 H 0 0 -2.7140 2.9323 1.0250 H 0 0 -2.7815 0.7361 0.1858 H 0 0 -1.4360 0.9494 1.3157 H 0 0 0.1281 1.3266 -0.6104 H 0 0 -1.2119 1.1922 -1.7359 H 0 0 0.0130 -0.8899 -1.7299 H 0 0 -1.6063 -1.1471 -1.1178 H 0 0 0.0230 -2.4412 0.1602 H 0 0 -0.8121 -1.3022 1.1863 H 0 0 1.5459 -1.4246 1.7550 H 0 0 1.1358 0.2042 1.2328 H 0 0 3.3127 -0.4808 0.3267 H 0 0 2.1912 -0.2703 -1.0187 H 0 0 1.9207 -2.5101 -1.0794 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 34 > 2.60226 > -1.24471 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.4429 1.8763 -1.1961 N 0 0 -2.1218 0.7992 -0.2672 C 0 0 -0.6258 0.7965 0.0465 C 0 0 -0.2720 -0.3231 1.0285 C 0 0 1.1966 -0.3152 1.4607 C 0 0 2.2408 -0.5069 0.3535 C 0 0 2.1808 -1.8656 -0.3377 C 0 0 1.0888 -1.9432 -1.2410 O 0 0 -1.9330 1.7411 -2.0682 H 0 0 -3.4328 1.8331 -1.4344 H 0 0 -2.4183 -0.1597 -0.7066 H 0 0 -2.6999 0.9381 0.6526 H 0 0 -0.3353 1.7636 0.4757 H 0 0 -0.0609 0.6727 -0.8842 H 0 0 -0.5377 -1.2967 0.6028 H 0 0 -0.8874 -0.2094 1.9303 H 0 0 1.3379 -1.0979 2.2167 H 0 0 1.4059 0.6364 1.9659 H 0 0 3.2303 -0.4063 0.8165 H 0 0 2.1527 0.2975 -0.3847 H 0 0 2.0872 -2.6765 0.3912 H 0 0 3.0979 -2.0353 -0.9114 H 0 0 1.2001 -1.2347 -1.8976 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 35 > 2.73788 > -1.10909 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9278 0.9197 -0.7295 N 0 0 -2.2680 1.3023 0.5130 C 0 0 -0.7612 1.5002 0.3351 C 0 0 -0.0127 0.2108 -0.0216 C 0 0 1.4985 0.4476 -0.0718 C 0 0 2.3065 -0.7443 -0.5996 C 0 0 2.2727 -1.9769 0.2987 C 0 0 1.0346 -2.6634 0.1923 O 0 0 -2.5954 0.0051 -1.0310 H 0 0 -3.9273 0.8134 -0.5606 H 0 0 -2.4618 0.5442 1.2799 H 0 0 -2.7087 2.2414 0.8649 H 0 0 -0.3563 1.9010 1.2729 H 0 0 -0.5771 2.2594 -0.4356 H 0 0 -0.3520 -0.1651 -0.9932 H 0 0 -0.2463 -0.5513 0.7294 H 0 0 1.8611 0.7218 0.9265 H 0 0 1.7023 1.3057 -0.7249 H 0 0 3.3499 -0.4203 -0.6960 H 0 0 1.9513 -1.0023 -1.6043 H 0 0 2.4325 -1.7079 1.3474 H 0 0 3.0638 -2.6753 0.0069 H 0 0 0.9106 -2.9029 -0.7419 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 36 > 2.79412 > -1.05285 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.4331 1.7876 -1.5923 N 0 0 -2.2843 1.5212 -0.4410 C 0 0 -1.4929 1.3785 0.8611 C 0 0 -0.7299 0.0585 1.0269 C 0 0 0.4917 -0.0894 0.1188 C 0 0 1.3069 -1.3291 0.4871 C 0 0 2.5202 -1.4933 -0.4191 C 0 0 3.2578 -2.6452 -0.0330 O 0 0 -0.9060 2.6462 -1.4390 H 0 0 -2.0140 1.9502 -2.4137 H 0 0 -2.9897 2.3532 -0.3355 H 0 0 -2.8748 0.6173 -0.6246 H 0 0 -0.8074 2.2260 0.9863 H 0 0 -2.2113 1.4454 1.6886 H 0 0 -1.4134 -0.7845 0.8678 H 0 0 -0.3988 -0.0028 2.0716 H 0 0 1.1245 0.8023 0.2004 H 0 0 0.1757 -0.1763 -0.9256 H 0 0 0.6796 -2.2270 0.4231 H 0 0 1.6407 -1.2697 1.5305 H 0 0 2.2233 -1.6064 -1.4667 H 0 0 3.1840 -0.6266 -0.3422 H 0 0 2.6674 -3.4131 -0.1185 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 37 > 2.85695 > -0.99002 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.1922 2.4493 0.6164 N 0 0 -2.3052 1.6209 0.1737 C 0 0 -1.9289 0.6905 -0.9816 C 0 0 -1.0794 -0.5269 -0.5968 C 0 0 0.3665 -0.2007 -0.2200 C 0 0 1.1953 -1.4745 -0.0541 C 0 0 2.6349 -1.1612 0.3327 C 0 0 3.3657 -2.3699 0.4909 O 0 0 -0.8563 3.0175 -0.1600 H 0 0 -1.5166 3.1008 1.3298 H 0 0 -3.1156 2.2814 -0.1551 H 0 0 -2.6855 1.0377 1.0192 H 0 0 -1.4337 1.2554 -1.7814 H 0 0 -2.8645 0.3115 -1.4134 H 0 0 -1.0717 -1.2094 -1.4564 H 0 0 -1.5628 -1.0685 0.2254 H 0 0 0.3929 0.3589 0.7204 H 0 0 0.8180 0.4310 -0.9942 H 0 0 1.1872 -2.0561 -0.9844 H 0 0 0.7474 -2.1229 0.7092 H 0 0 2.6739 -0.6174 1.2816 H 0 0 3.1301 -0.5538 -0.4316 H 0 0 3.3427 -2.8396 -0.3602 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 38 > 2.86033 > -0.98664 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8364 2.1554 0.5564 N 0 0 -1.6782 1.2720 0.6415 C 0 0 -1.4344 0.5903 -0.7045 C 0 0 -0.2781 -0.4159 -0.6717 C 0 0 1.0806 0.2344 -0.4020 C 0 0 2.2783 -0.6939 -0.6425 C 0 0 2.3693 -1.8676 0.3279 C 0 0 1.4096 -2.8686 0.0241 O 0 0 -3.6652 1.6127 0.3169 H 0 0 -3.0175 2.5635 1.4726 H 0 0 -1.8504 0.5220 1.4211 H 0 0 -0.8089 1.8682 0.9349 H 0 0 -1.2405 1.3450 -1.4772 H 0 0 -2.3420 0.0535 -1.0101 H 0 0 -0.2466 -0.9314 -1.6393 H 0 0 -0.4911 -1.1738 0.0902 H 0 0 1.1199 0.6079 0.6278 H 0 0 1.1948 1.1061 -1.0585 H 0 0 3.1899 -0.0930 -0.5385 H 0 0 2.2466 -1.0618 -1.6749 H 0 0 2.2153 -1.5404 1.3608 H 0 0 3.3601 -2.3293 0.2663 H 0 0 1.5650 -3.1563 -0.8916 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 39 > 2.92791 > -0.91906 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.5298 0.0058 1.1445 N 0 0 -2.2537 0.9708 0.0871 C 0 0 -0.7870 0.9370 -0.3486 C 0 0 -0.3807 -0.4007 -0.9757 C 0 0 1.0359 -0.3932 -1.5575 C 0 0 2.1812 -0.1220 -0.5734 C 0 0 2.3386 -1.1795 0.5137 C 0 0 1.3488 -1.0126 1.5169 O 0 0 -1.9440 0.2069 1.9539 H 0 0 -3.4945 0.1112 1.4554 H 0 0 -2.9043 0.7640 -0.7694 H 0 0 -2.4983 1.9757 0.4488 H 0 0 -0.6258 1.7397 -1.0787 H 0 0 -0.1496 1.1629 0.5139 H 0 0 -1.0772 -0.6335 -1.7914 H 0 0 -0.4813 -1.2144 -0.2499 H 0 0 1.2131 -1.3597 -2.0460 H 0 0 1.0827 0.3619 -2.3526 H 0 0 2.0557 0.8676 -0.1206 H 0 0 3.1108 -0.0916 -1.1551 H 0 0 3.3175 -1.0713 0.9920 H 0 0 2.2630 -2.1898 0.0993 H 0 0 1.4960 -1.7062 2.1822 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 40 > 2.97796 > -0.86901 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.3288 -0.0165 -1.6228 N 0 0 -2.3387 0.7139 -0.3611 C 0 0 -0.9510 0.7606 0.2828 C 0 0 -0.4298 -0.6244 0.6800 C 0 0 0.8853 -0.5767 1.4634 C 0 0 2.0911 0.0420 0.7443 C 0 0 2.5408 -0.7202 -0.4973 C 0 0 1.6713 -0.4536 -1.5868 O 0 0 -3.2512 0.0376 -2.0526 H 0 0 -1.6829 0.4299 -2.2725 H 0 0 -3.0539 0.2439 0.3226 H 0 0 -2.6849 1.7371 -0.5441 H 0 0 -1.0073 1.3935 1.1771 H 0 0 -0.2511 1.2487 -0.4051 H 0 0 -0.3147 -1.2620 -0.2027 H 0 0 -1.1800 -1.1151 1.3133 H 0 0 1.1433 -1.5992 1.7668 H 0 0 0.7181 -0.0173 2.3927 H 0 0 2.9253 0.0536 1.4567 H 0 0 1.8760 1.0852 0.4880 H 0 0 2.5663 -1.7992 -0.3141 H 0 0 3.5446 -0.3921 -0.7860 H 0 0 2.0040 -0.9579 -2.3486 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 41 > 2.97802 > -0.86895 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8625 1.6166 -0.6418 N 0 0 -2.3625 0.7545 0.4225 C 0 0 -0.8389 0.8014 0.5722 C 0 0 -0.0907 0.2331 -0.6378 C 0 0 1.4337 0.2862 -0.4895 C 0 0 2.0181 -0.4995 0.6902 C 0 0 1.6656 -1.9829 0.7158 C 0 0 2.1349 -2.6411 -0.4516 O 0 0 -2.4954 2.5596 -0.5199 H 0 0 -2.5162 1.2930 -1.5434 H 0 0 -2.8217 1.0723 1.3651 H 0 0 -2.6925 -0.2737 0.2385 H 0 0 -0.5779 0.2268 1.4683 H 0 0 -0.5161 1.8339 0.7549 H 0 0 -0.3530 0.8067 -1.5345 H 0 0 -0.4149 -0.7968 -0.8254 H 0 0 1.7436 1.3344 -0.3920 H 0 0 1.8851 -0.0755 -1.4215 H 0 0 3.1100 -0.4027 0.6371 H 0 0 1.7094 -0.0389 1.6350 H 0 0 2.1464 -2.4575 1.5772 H 0 0 0.5883 -2.1491 0.8101 H 0 0 1.6012 -2.3291 -1.2016 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 42 > 3.15105 > -0.69592 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.5923 1.7971 0.3378 N 0 0 -2.2688 0.3811 0.2132 C 0 0 -0.9651 0.1551 -0.5562 C 0 0 0.2621 0.7207 0.1661 C 0 0 1.5680 0.5302 -0.6112 C 0 0 1.9962 -0.9145 -0.8984 C 0 0 2.3062 -1.7378 0.3481 C 0 0 1.1200 -2.1380 1.0167 O 0 0 -2.6885 2.2098 -0.5891 H 0 0 -3.4988 1.8985 0.7923 H 0 0 -3.0872 -0.1257 -0.3099 H 0 0 -2.1949 -0.0618 1.2123 H 0 0 -1.0429 0.5999 -1.5562 H 0 0 -0.8465 -0.9243 -0.7003 H 0 0 0.3475 0.2798 1.1650 H 0 0 0.1266 1.7981 0.3214 H 0 0 2.3732 1.0316 -0.0594 H 0 0 1.4826 1.0578 -1.5698 H 0 0 2.9063 -0.8700 -1.5095 H 0 0 1.2330 -1.4161 -1.5031 H 0 0 2.9277 -1.1738 1.0505 H 0 0 2.8527 -2.6454 0.0715 H 0 0 0.5910 -2.6592 0.3891 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 43 > 3.23451 > -0.61246 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8068 -0.2652 -0.0069 N 0 0 -2.2016 1.0289 -0.2981 C 0 0 -0.6869 0.9300 -0.4959 C 0 0 0.0663 0.5243 0.7751 C 0 0 1.5888 0.6130 0.6319 C 0 0 2.2303 -0.2780 -0.4393 C 0 0 2.0857 -1.7745 -0.1800 C 0 0 0.7733 -2.2296 -0.4715 O 0 0 -2.4622 -0.6163 0.8852 H 0 0 -3.8129 -0.1483 0.1069 H 0 0 -2.4332 1.7330 0.5088 H 0 0 -2.6528 1.4245 -1.2146 H 0 0 -0.3218 1.9088 -0.8307 H 0 0 -0.4757 0.2220 -1.3054 H 0 0 -0.2184 -0.4848 1.0892 H 0 0 -0.2333 1.1934 1.5918 H 0 0 2.0414 0.3779 1.6035 H 0 0 1.8583 1.6546 0.4156 H 0 0 3.3011 -0.0408 -0.4636 H 0 0 1.8264 -0.0240 -1.4253 H 0 0 2.3152 -2.0196 0.8616 H 0 0 2.7792 -2.3341 -0.8162 H 0 0 0.5946 -2.0302 -1.4061 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 44 > 3.30389 > -0.54308 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9504 2.3027 0.4987 N 0 0 -2.3293 0.9952 0.3229 C 0 0 -0.8947 1.1525 -0.1785 C 0 0 -0.2188 -0.2096 -0.3603 C 0 0 1.2153 -0.0508 -0.8737 C 0 0 1.9290 -1.3858 -1.1183 C 0 0 2.6569 -1.9421 0.1020 C 0 0 1.7557 -2.3060 1.1338 O 0 0 -2.9738 2.7947 -0.3936 H 0 0 -3.9214 2.1801 0.7828 H 0 0 -2.9175 0.4068 -0.3899 H 0 0 -2.3379 0.4646 1.2811 H 0 0 -0.3165 1.7542 0.5342 H 0 0 -0.8920 1.6922 -1.1339 H 0 0 -0.7970 -0.8106 -1.0729 H 0 0 -0.2304 -0.7450 0.5935 H 0 0 1.8004 0.5722 -0.1869 H 0 0 1.1743 0.4890 -1.8286 H 0 0 2.6768 -1.2324 -1.9061 H 0 0 1.2117 -2.1252 -1.4935 H 0 0 3.3821 -1.2233 0.4982 H 0 0 3.2081 -2.8435 -0.1844 H 0 0 1.5133 -1.4931 1.6083 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 45 > 3.38081 > -0.46616 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -0.8833 1.5640 -1.4232 N 0 0 -1.9446 1.4996 -0.4283 C 0 0 -1.8892 0.2270 0.4203 C 0 0 -0.7844 0.1946 1.4839 C 0 0 0.6604 0.1106 0.9856 C 0 0 0.9471 -1.1359 0.1503 C 0 0 2.4191 -1.2229 -0.2345 C 0 0 2.6506 -2.4028 -0.9925 O 0 0 -0.9464 0.7598 -2.0459 H 0 0 -1.0139 2.3895 -2.0062 H 0 0 -2.9078 1.5336 -0.9502 H 0 0 -1.8946 2.3840 0.2159 H 0 0 -1.8359 -0.6601 -0.2213 H 0 0 -2.8478 0.1494 0.9504 H 0 0 -0.9714 -0.6674 2.1374 H 0 0 -0.8809 1.0829 2.1209 H 0 0 1.3171 0.1041 1.8653 H 0 0 0.9235 1.0122 0.4231 H 0 0 0.3417 -1.1419 -0.7627 H 0 0 0.6640 -2.0385 0.7057 H 0 0 3.0535 -1.2654 0.6562 H 0 0 2.7257 -0.3595 -0.8338 H 0 0 2.0986 -2.3507 -1.7913 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 46 > 3.42634 > -0.42063 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -0.9653 2.1091 1.0258 N 0 0 -2.1227 1.5112 0.3747 C 0 0 -1.7598 0.7661 -0.9118 C 0 0 -1.0788 -0.5939 -0.7154 C 0 0 0.3577 -0.5178 -0.1942 C 0 0 1.0289 -1.8957 -0.2244 C 0 0 2.4333 -1.8799 0.3697 C 0 0 3.3158 -1.1009 -0.4249 O 0 0 -0.5125 2.7636 0.3893 H 0 0 -1.2723 2.6557 1.8292 H 0 0 -2.8309 2.3112 0.1309 H 0 0 -2.6261 0.8347 1.0735 H 0 0 -1.1456 1.4023 -1.5614 H 0 0 -2.6940 0.5864 -1.4598 H 0 0 -1.0720 -1.1039 -1.6873 H 0 0 -1.6838 -1.2145 -0.0431 H 0 0 0.3642 -0.1484 0.8362 H 0 0 0.9297 0.1895 -0.8051 H 0 0 1.0803 -2.2422 -1.2637 H 0 0 0.4163 -2.6122 0.3353 H 0 0 2.8313 -2.8990 0.4007 H 0 0 2.4347 -1.4872 1.3917 H 0 0 3.0636 -0.1682 -0.3198 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 47 > 3.48482 > -0.36215 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0215 2.4884 0.8044 N 0 0 -2.0754 1.5231 0.5243 C 0 0 -1.8181 0.7176 -0.7514 C 0 0 -0.7381 -0.3663 -0.6380 C 0 0 0.6897 0.1719 -0.5261 C 0 0 1.7560 -0.9083 -0.7214 C 0 0 1.7379 -1.9859 0.3558 C 0 0 2.8034 -2.9019 0.1356 O 0 0 -0.9323 3.1366 0.0231 H 0 0 -1.2813 3.0492 1.6145 H 0 0 -3.0200 2.0676 0.4130 H 0 0 -2.1892 0.8484 1.3796 H 0 0 -1.5886 1.3898 -1.5877 H 0 0 -2.7578 0.2152 -1.0160 H 0 0 -0.8064 -0.9970 -1.5335 H 0 0 -0.9653 -1.0118 0.2183 H 0 0 0.8416 0.6407 0.4518 H 0 0 0.8459 0.9478 -1.2852 H 0 0 2.7445 -0.4319 -0.7326 H 0 0 1.6461 -1.3755 -1.7080 H 0 0 0.8049 -2.5557 0.3330 H 0 0 1.8539 -1.5534 1.3547 H 0 0 3.6352 -2.4004 0.1819 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 48 > 3.55238 > -0.29459 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -0.5663 1.8529 -0.9194 N 0 0 -1.8424 1.4754 -0.3286 C 0 0 -1.9668 -0.0315 -0.0905 C 0 0 -1.1624 -0.5768 1.0962 C 0 0 0.3627 -0.5785 0.9611 C 0 0 0.8700 -1.4145 -0.2182 C 0 0 2.3916 -1.5053 -0.2440 C 0 0 2.9498 -0.2150 -0.4462 O 0 0 -0.4453 1.3752 -1.8113 H 0 0 -0.5695 2.8507 -1.1261 H 0 0 -2.6427 1.7923 -1.0069 H 0 0 -1.9828 2.0178 0.6125 H 0 0 -1.7311 -0.5856 -1.0064 H 0 0 -3.0252 -0.2400 0.1156 H 0 0 -1.4902 -1.6083 1.2797 H 0 0 -1.4309 -0.0101 1.9967 H 0 0 0.7796 -0.9907 1.8891 H 0 0 0.7381 0.4476 0.8947 H 0 0 0.5295 -0.9664 -1.1579 H 0 0 0.4524 -2.4261 -0.1594 H 0 0 2.7138 -2.1522 -1.0661 H 0 0 2.7767 -1.9139 0.6958 H 0 0 3.9163 -0.3212 -0.4607 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 49 > 3.57281 > -0.27416 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.6160 2.1964 -0.8514 N 0 0 -1.5242 1.2304 -0.7918 C 0 0 -1.3562 0.7131 0.6365 C 0 0 -0.2946 -0.3864 0.7600 C 0 0 1.1251 0.1100 0.4690 C 0 0 2.2147 -0.9244 0.7798 C 0 0 2.4858 -1.9161 -0.3475 C 0 0 1.3889 -2.7891 -0.5561 O 0 0 -2.4075 2.9879 -0.2440 H 0 0 -2.6839 2.5715 -1.7966 H 0 0 -0.6063 1.7137 -1.1405 H 0 0 -1.7455 0.3997 -1.4702 H 0 0 -2.3120 0.3022 0.9869 H 0 0 -1.1047 1.5421 1.3101 H 0 0 -0.5615 -1.2127 0.0950 H 0 0 -0.3327 -0.7801 1.7833 H 0 0 1.3119 0.9910 1.0963 H 0 0 1.2163 0.4395 -0.5717 H 0 0 1.9593 -1.4650 1.6987 H 0 0 3.1486 -0.3823 0.9732 H 0 0 3.3494 -2.5353 -0.0844 H 0 0 2.7209 -1.4035 -1.2864 H 0 0 0.7601 -2.3316 -1.1390 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 50 > 4.18895 > 0.34198 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9263 1.9976 -0.6587 N 0 0 -1.7293 1.1643 -0.6978 C 0 0 -1.5194 0.4808 0.6530 C 0 0 -0.3352 -0.4933 0.6595 C 0 0 1.0185 0.2015 0.4824 C 0 0 2.2198 -0.7316 0.6831 C 0 0 2.6262 -1.5163 -0.5606 C 0 0 1.6451 -2.4726 -0.9240 O 0 0 -2.8188 2.7192 0.0530 H 0 0 -3.0273 2.4857 -1.5476 H 0 0 -0.8705 1.7927 -0.9531 H 0 0 -1.8430 0.4134 -1.4868 H 0 0 -2.4236 -0.0830 0.9171 H 0 0 -1.3782 1.2340 1.4385 H 0 0 -0.4908 -1.2456 -0.1190 H 0 0 -0.3406 -1.0260 1.6185 H 0 0 1.0892 1.0025 1.2294 H 0 0 1.0844 0.6808 -0.5004 H 0 0 3.0785 -0.1167 0.9795 H 0 0 2.0168 -1.4222 1.5100 H 0 0 3.5530 -2.0621 -0.3568 H 0 0 2.8140 -0.8529 -1.4116 H 0 0 0.9745 -2.0130 -1.4565 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 51 > 4.1892 > 0.34223 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.7449 -0.0222 -0.3542 N 0 0 -2.1145 1.2153 0.0895 C 0 0 -0.6248 1.0228 0.3824 C 0 0 0.1846 0.6459 -0.8625 C 0 0 1.6924 0.5807 -0.6096 C 0 0 2.1747 -0.4294 0.4395 C 0 0 1.8927 -1.8885 0.0933 C 0 0 0.6338 -2.3065 0.6009 O 0 0 -2.6436 -0.7362 0.3660 H 0 0 -3.7461 0.1300 -0.4680 H 0 0 -2.6173 1.5659 0.9975 H 0 0 -2.2500 1.9850 -0.6778 H 0 0 -0.5065 0.2609 1.1610 H 0 0 -0.2308 1.9593 0.7961 H 0 0 0.0070 1.4010 -1.6391 H 0 0 -0.1626 -0.3035 -1.2821 H 0 0 2.0383 1.5773 -0.3065 H 0 0 2.1923 0.3640 -1.5622 H 0 0 1.7584 -0.1810 1.4218 H 0 0 3.2627 -0.3068 0.5150 H 0 0 2.6458 -2.5239 0.5705 H 0 0 1.9323 -2.0776 -0.9841 H 0 0 -0.0617 -1.8764 0.0787 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 52 > 4.21663 > 0.36966 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.5156 2.3287 -0.7861 N 0 0 -2.1699 1.0268 -0.7360 C 0 0 -1.1763 -0.1000 -0.4441 C 0 0 -0.5372 0.0115 0.9454 C 0 0 0.4053 -1.1543 1.2673 C 0 0 1.8908 -0.8594 1.0229 C 0 0 2.2749 -0.6021 -0.4272 C 0 0 1.9086 -1.7121 -1.2324 O 0 0 -0.8025 2.3264 -1.5142 H 0 0 -2.1956 3.0393 -1.0527 H 0 0 -2.6579 0.8360 -1.6982 H 0 0 -2.9526 1.0450 0.0301 H 0 0 -0.4083 -0.1171 -1.2237 H 0 0 -1.7121 -1.0550 -0.5146 H 0 0 -1.3467 0.0083 1.6868 H 0 0 -0.0121 0.9662 1.0619 H 0 0 0.1011 -2.0625 0.7341 H 0 0 0.3005 -1.3816 2.3364 H 0 0 2.4578 -1.7281 1.3811 H 0 0 2.2005 -0.0038 1.6347 H 0 0 3.3586 -0.4658 -0.5039 H 0 0 1.7925 0.2999 -0.8144 H 0 0 2.1742 -1.5034 -2.1442 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 53 > 4.27772 > 0.43075 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.8160 2.7677 0.4659 N 0 0 -1.1597 1.4667 0.5460 C 0 0 -1.7429 0.5165 -0.4965 C 0 0 -1.1996 -0.9151 -0.4125 C 0 0 0.3019 -1.0461 -0.6937 C 0 0 1.1416 -1.1230 0.5869 C 0 0 2.6407 -1.1485 0.3054 C 0 0 3.0130 -2.3327 -0.3844 O 0 0 -2.8121 2.6619 0.6543 H 0 0 -1.4503 3.3755 1.1977 H 0 0 -1.2911 1.0556 1.5526 H 0 0 -0.0893 1.6125 0.3734 H 0 0 -1.5599 0.9139 -1.5032 H 0 0 -2.8331 0.4677 -0.3752 H 0 0 -1.7357 -1.5040 -1.1682 H 0 0 -1.4547 -1.3578 0.5578 H 0 0 0.6475 -0.2248 -1.3322 H 0 0 0.4573 -1.9715 -1.2620 H 0 0 0.8632 -2.0326 1.1330 H 0 0 0.9240 -0.2717 1.2384 H 0 0 3.1928 -1.1309 1.2503 H 0 0 2.9545 -0.2803 -0.2833 H 0 0 2.6619 -2.2713 -1.2886 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 54 > 4.60462 > 0.75765 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.3029 2.2422 0.7778 N 0 0 -2.1551 1.1054 0.4576 C 0 0 -1.6990 0.3567 -0.7969 C 0 0 -0.4492 -0.5169 -0.6231 C 0 0 0.8509 0.2689 -0.4465 C 0 0 2.1205 -0.5756 -0.6241 C 0 0 2.3223 -1.6407 0.4494 C 0 0 1.4411 -2.7384 0.2649 O 0 0 -1.2937 2.8961 -0.0038 H 0 0 -1.6951 2.7479 1.5707 H 0 0 -3.1747 1.4740 0.2973 H 0 0 -2.1884 0.4222 1.3130 H 0 0 -1.5541 1.0577 -1.6285 H 0 0 -2.5206 -0.3059 -1.0992 H 0 0 -0.3611 -1.1501 -1.5149 H 0 0 -0.6015 -1.1883 0.2293 H 0 0 0.8768 0.7349 0.5444 H 0 0 0.8829 1.0803 -1.1841 H 0 0 2.9794 0.1060 -0.5953 H 0 0 2.1073 -1.0409 -1.6168 H 0 0 2.1602 -1.2294 1.4504 H 0 0 3.3460 -2.0268 0.4067 H 0 0 1.6032 -3.0992 -0.6233 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 55 > 4.67064 > 0.82367 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -0.9985 2.3341 0.7505 N 0 0 -1.9767 1.2737 0.5509 C 0 0 -1.6874 0.4256 -0.6899 C 0 0 -0.5169 -0.5580 -0.5559 C 0 0 0.8615 0.1029 -0.5090 C 0 0 2.0288 -0.8701 -0.7264 C 0 0 2.2048 -1.8990 0.3863 C 0 0 1.2119 -2.9114 0.3202 O 0 0 -0.9831 2.9457 -0.0646 H 0 0 -1.2821 2.9137 1.5392 H 0 0 -2.9652 1.7338 0.4409 H 0 0 -2.0126 0.6381 1.4421 H 0 0 -1.5381 1.0692 -1.5659 H 0 0 -2.5882 -0.1662 -0.8988 H 0 0 -0.5542 -1.2365 -1.4173 H 0 0 -0.6702 -1.1718 0.3387 H 0 0 1.0031 0.6094 0.4518 H 0 0 0.9173 0.8723 -1.2891 H 0 0 2.9485 -0.2761 -0.7915 H 0 0 1.8999 -1.3773 -1.6899 H 0 0 2.1552 -1.4276 1.3726 H 0 0 3.1811 -2.3860 0.2956 H 0 0 1.2724 -3.3255 -0.5575 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 56 > 4.67069 > 0.82372 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.5515 2.0599 0.7598 N 0 0 -2.2297 0.7810 0.5998 C 0 0 -1.7514 0.0055 -0.6300 C 0 0 -0.3670 -0.6440 -0.5000 C 0 0 0.7977 0.3472 -0.4938 C 0 0 2.1709 -0.3008 -0.7201 C 0 0 2.6214 -1.2285 0.4043 C 0 0 1.9178 -2.4611 0.3749 O 0 0 -1.7055 2.6365 -0.0662 H 0 0 -1.9614 2.5658 1.5437 H 0 0 -3.3044 0.9715 0.5007 H 0 0 -2.0896 0.1782 1.5034 H 0 0 -1.7836 0.6451 -1.5210 H 0 0 -2.4744 -0.8008 -0.8098 H 0 0 -0.2424 -1.3305 -1.3469 H 0 0 -0.3457 -1.2547 0.4095 H 0 0 0.8211 0.8935 0.4552 H 0 0 0.6426 1.0884 -1.2875 H 0 0 2.9076 0.5063 -0.8135 H 0 0 2.1598 -0.8436 -1.6727 H 0 0 2.4701 -0.7653 1.3842 H 0 0 3.6879 -1.4532 0.3002 H 0 0 2.0678 -2.8643 -0.4971 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 57 > 4.67072 > 0.82375 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.8370 2.2011 0.5523 N 0 0 -1.3451 0.8990 0.9863 C 0 0 -1.4999 -0.1697 -0.0982 C 0 0 -0.7243 0.0812 -1.3941 C 0 0 0.7946 0.2386 -1.2645 C 0 0 1.5390 -1.0311 -0.8447 C 0 0 1.7642 -1.1495 0.6577 C 0 0 2.5454 -2.3064 0.9332 O 0 0 -1.7266 2.8725 1.3113 H 0 0 -1.2641 2.5483 -0.2154 H 0 0 -0.3016 0.9892 1.3025 H 0 0 -1.9187 0.5892 1.8669 H 0 0 -2.5644 -0.2622 -0.3520 H 0 0 -1.2131 -1.1429 0.3150 H 0 0 -1.1221 0.9808 -1.8799 H 0 0 -0.9358 -0.7441 -2.0861 H 0 0 1.0489 1.0778 -0.6081 H 0 0 1.1643 0.5173 -2.2605 H 0 0 1.0337 -1.9273 -1.2247 H 0 0 2.5255 -1.0314 -1.3272 H 0 0 2.3094 -0.2804 1.0385 H 0 0 0.8290 -1.2363 1.2138 H 0 0 2.0497 -3.0776 0.6089 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 58 > 4.92906 > 1.08209 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1919 2.1137 -1.1367 N 0 0 -2.0175 0.8939 -0.3570 C 0 0 -0.5776 0.7845 0.1431 C 0 0 -0.3808 -0.4813 0.9836 C 0 0 1.0600 -0.6505 1.4758 C 0 0 1.9226 -1.6236 0.6602 C 0 0 2.2126 -1.1860 -0.7694 C 0 0 1.0905 -1.4441 -1.5998 O 0 0 -3.1412 2.1456 -1.5061 H 0 0 -1.5713 2.0962 -1.9451 H 0 0 -2.7110 0.9103 0.4905 H 0 0 -2.2691 0.0274 -0.9783 H 0 0 -0.3314 1.6636 0.7524 H 0 0 0.1097 0.7886 -0.7091 H 0 0 -0.7098 -1.3699 0.4329 H 0 0 -1.0348 -0.4037 1.8619 H 0 0 1.0168 -1.0492 2.4979 H 0 0 1.5625 0.3213 1.5509 H 0 0 2.8796 -1.7301 1.1856 H 0 0 1.4427 -2.6098 0.6573 H 0 0 2.4649 -0.1222 -0.8193 H 0 0 3.0552 -1.7620 -1.1657 H 0 0 1.3252 -1.1508 -2.4967 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 59 > 4.94366 > 1.09669 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0021 2.7697 -0.1446 N 0 0 -1.6891 1.7280 0.6094 C 0 0 -0.9078 0.4114 0.6253 C 0 0 -0.8030 -0.2496 -0.7541 C 0 0 -0.1460 -1.6349 -0.7124 C 0 0 1.3496 -1.6443 -1.0526 C 0 0 2.2596 -0.9200 -0.0696 C 0 0 2.1925 -1.5071 1.2211 O 0 0 -0.9457 2.5071 -1.1273 H 0 0 -1.5538 3.6262 -0.1142 H 0 0 -2.6894 1.5702 0.1912 H 0 0 -1.8186 2.0745 1.6405 H 0 0 0.0869 0.5884 1.0455 H 0 0 -1.4178 -0.2763 1.3116 H 0 0 -1.8215 -0.3709 -1.1453 H 0 0 -0.2721 0.3971 -1.4611 H 0 0 -0.3286 -2.1287 0.2487 H 0 0 -0.6427 -2.2578 -1.4682 H 0 0 1.4956 -1.2202 -2.0533 H 0 0 1.6650 -2.6942 -1.1033 H 0 0 2.0243 0.1453 0.0030 H 0 0 3.2972 -0.9989 -0.4101 H 0 0 1.3044 -1.3420 1.5788 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 60 > 5.02346 > 1.17649 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.2243 -0.5690 -0.1928 N 0 0 -2.2199 0.8873 -0.1529 C 0 0 -1.0590 1.4632 0.6625 C 0 0 0.2609 1.6432 -0.0972 C 0 0 0.9926 0.3774 -0.5477 C 0 0 1.3564 -0.5606 0.6069 C 0 0 2.2242 -1.7321 0.1577 C 0 0 1.5044 -2.5973 -0.7088 O 0 0 -1.4109 -0.9143 -0.6953 H 0 0 -3.0360 -0.8890 -0.7197 H 0 0 -3.1595 1.2046 0.3135 H 0 0 -2.2149 1.2906 -1.1713 H 0 0 -0.9040 0.8825 1.5794 H 0 0 -1.3667 2.4625 0.9992 H 0 0 0.9403 2.2196 0.5443 H 0 0 0.0780 2.2696 -0.9795 H 0 0 1.9166 0.6878 -1.0526 H 0 0 0.4018 -0.1456 -1.3051 H 0 0 0.4414 -0.9551 1.0612 H 0 0 1.8951 0.0028 1.3775 H 0 0 2.5301 -2.3192 1.0293 H 0 0 3.1309 -1.3912 -0.3527 H 0 0 1.3706 -2.1297 -1.5501 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 61 > 5.04685 > 1.19988 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.0865 2.2744 1.0074 N 0 0 -1.9997 0.9662 0.3695 C 0 0 -0.6176 0.7691 -0.2520 C 0 0 -0.5100 -0.5986 -0.9340 C 0 0 0.8785 -0.8588 -1.5267 C 0 0 1.7959 -1.7508 -0.6791 C 0 0 2.2195 -1.1545 0.6580 C 0 0 1.1761 -1.2426 1.6169 O 0 0 -1.9415 3.0057 0.3124 H 0 0 -3.0280 2.4103 1.3730 H 0 0 -2.7767 0.8847 -0.3985 H 0 0 -2.1886 0.1908 1.1197 H 0 0 0.1511 0.8740 0.5205 H 0 0 -0.4301 1.5561 -0.9938 H 0 0 -1.2411 -0.6215 -1.7527 H 0 0 -0.7949 -1.4018 -0.2449 H 0 0 1.3863 0.0848 -1.7594 H 0 0 0.7389 -1.3730 -2.4867 H 0 0 2.7010 -1.9427 -1.2683 H 0 0 1.3041 -2.7179 -0.5185 H 0 0 2.5120 -0.1055 0.5518 H 0 0 3.0794 -1.7027 1.0569 H 0 0 0.9419 -2.1815 1.7116 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 62 > 5.11157 > 1.2646 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.6188 1.4814 -0.8740 N 0 0 -2.1069 0.4087 -0.0276 C 0 0 -1.0156 0.8782 0.9403 C 0 0 0.3014 1.3141 0.2849 C 0 0 1.3736 0.2201 0.2137 C 0 0 1.0015 -0.9650 -0.6788 C 0 0 2.1738 -1.9198 -0.8832 C 0 0 2.5943 -2.4787 0.3534 O 0 0 -2.9063 2.2686 -0.2938 H 0 0 -1.8793 1.8325 -1.4796 H 0 0 -2.9447 0.0102 0.5553 H 0 0 -1.7516 -0.4061 -0.6631 H 0 0 -1.4117 1.7270 1.5138 H 0 0 -0.8220 0.0863 1.6741 H 0 0 0.1368 1.7363 -0.7118 H 0 0 0.7200 2.1274 0.8922 H 0 0 2.2958 0.6779 -0.1662 H 0 0 1.5972 -0.1338 1.2276 H 0 0 0.1782 -1.5179 -0.2138 H 0 0 0.6604 -0.6042 -1.6556 H 0 0 1.8877 -2.7391 -1.5505 H 0 0 3.0269 -1.4013 -1.3317 H 0 0 1.8313 -2.9408 0.7404 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 63 > 5.36264 > 1.51567 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1599 0.6904 1.3543 N 0 0 -1.7805 1.5545 0.2431 C 0 0 -0.4436 1.1372 -0.3729 C 0 0 -0.4923 -0.2480 -1.0293 C 0 0 0.8483 -0.6549 -1.6504 C 0 0 1.6979 -1.6138 -0.8052 C 0 0 2.2112 -1.0347 0.5077 C 0 0 1.1905 -1.0063 1.4943 O 0 0 -1.4409 0.7237 2.0759 H 0 0 -3.0135 1.0453 1.7833 H 0 0 -1.7040 2.5861 0.6040 H 0 0 -2.5680 1.5313 -0.5178 H 0 0 0.3400 1.1779 0.3906 H 0 0 -0.1711 1.8800 -1.1334 H 0 0 -1.2419 -0.2094 -1.8305 H 0 0 -0.8351 -1.0134 -0.3247 H 0 0 1.4388 0.2295 -1.9181 H 0 0 0.6333 -1.1730 -2.5943 H 0 0 2.5649 -1.9034 -1.4117 H 0 0 1.1204 -2.5258 -0.6116 H 0 0 2.5976 -0.0200 0.3719 H 0 0 3.0264 -1.6538 0.8965 H 0 0 0.8696 -1.9164 1.6124 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 64 > 5.44344 > 1.59647 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.2451 2.0629 1.1471 N 0 0 -2.2016 1.1507 0.5371 C 0 0 -1.7041 0.5356 -0.7741 C 0 0 -0.4998 -0.4065 -0.6374 C 0 0 0.8485 0.3002 -0.8045 C 0 0 2.0469 -0.6539 -0.9069 C 0 0 2.3387 -1.4341 0.3701 C 0 0 1.4204 -2.5066 0.5156 O 0 0 -0.4475 1.5358 1.4990 H 0 0 -1.6704 2.4968 1.9657 H 0 0 -3.1237 1.7060 0.3316 H 0 0 -2.4574 0.3594 1.2508 H 0 0 -2.5372 -0.0504 -1.1845 H 0 0 -1.4972 1.3234 -1.5087 H 0 0 -0.5500 -0.9303 0.3228 H 0 0 -0.5811 -1.1704 -1.4211 H 0 0 0.8227 0.8999 -1.7231 H 0 0 1.0228 0.9997 0.0184 H 0 0 1.8864 -1.3472 -1.7411 H 0 0 2.9297 -0.0497 -1.1485 H 0 0 2.2812 -0.7893 1.2527 H 0 0 3.3443 -1.8636 0.3163 H 0 0 1.6524 -2.9723 1.3370 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 65 > 5.47629 > 1.62932 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.7610 1.0229 -1.5164 N 0 0 -2.0980 0.8938 -0.1046 C 0 0 -1.0566 1.5463 0.8028 C 0 0 0.3726 0.9927 0.7258 C 0 0 0.5324 -0.4549 1.2050 C 0 0 0.4231 -1.5364 0.1226 C 0 0 1.5013 -1.4728 -0.9556 C 0 0 2.8004 -1.5276 -0.3845 O 0 0 -0.8984 0.5192 -1.7154 H 0 0 -2.4846 0.5757 -2.0779 H 0 0 -2.2359 -0.1591 0.1571 H 0 0 -3.0628 1.3855 0.0635 H 0 0 -1.4079 1.4732 1.8400 H 0 0 -1.0163 2.6199 0.5751 H 0 0 0.9818 1.6210 1.3897 H 0 0 0.7896 1.1384 -0.2747 H 0 0 -0.2006 -0.6656 1.9934 H 0 0 1.5167 -0.5492 1.6814 H 0 0 -0.5609 -1.5158 -0.3522 H 0 0 0.5043 -2.5069 0.6289 H 0 0 1.4257 -0.5577 -1.5486 H 0 0 1.3954 -2.3177 -1.6440 H 0 0 2.8597 -2.3509 0.1295 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 66 > 5.55547 > 1.7085 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.7376 1.1876 -0.0353 N 0 0 -1.7655 0.5484 -0.9132 C 0 0 -0.3512 1.0968 -0.7039 C 0 0 0.2145 0.9520 0.7155 C 0 0 0.3741 -0.4827 1.2320 C 0 0 1.7594 -1.1006 1.0024 C 0 0 2.1515 -1.3454 -0.4483 C 0 0 1.2373 -2.2222 -1.0884 O 0 0 -2.7444 2.1925 -0.2046 H 0 0 -3.6724 0.8521 -0.2639 H 0 0 -2.0615 0.7233 -1.9539 H 0 0 -1.7909 -0.5337 -0.7559 H 0 0 -0.3488 2.1648 -0.9599 H 0 0 0.3158 0.6176 -1.4261 H 0 0 -0.4471 1.4915 1.4049 H 0 0 1.1796 1.4712 0.7662 H 0 0 -0.4083 -1.1436 0.8487 H 0 0 0.2257 -0.4534 2.3200 H 0 0 1.7741 -2.0645 1.5272 H 0 0 2.5215 -0.4711 1.4772 H 0 0 3.1375 -1.8201 -0.4820 H 0 0 2.2239 -0.4155 -1.0183 H 0 0 0.3896 -1.7561 -1.1775 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 67 > 5.77019 > 1.92322 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0311 0.4237 1.6054 N 0 0 -1.9431 0.6604 0.4942 C 0 0 -1.2888 1.4409 -0.6468 C 0 0 -0.3815 0.6295 -1.5814 C 0 0 0.9172 0.1107 -0.9566 C 0 0 0.8490 -1.3816 -0.6115 C 0 0 2.1337 -1.8787 0.0426 C 0 0 2.3492 -1.2340 1.2901 O 0 0 -0.6972 1.3139 1.9724 H 0 0 -1.5343 -0.0300 2.3666 H 0 0 -2.7964 1.2357 0.8711 H 0 0 -2.3332 -0.2945 0.1267 H 0 0 -0.7380 2.3039 -0.2516 H 0 0 -2.0958 1.8586 -1.2633 H 0 0 -0.1058 1.2977 -2.4082 H 0 0 -0.9524 -0.1898 -2.0346 H 0 0 1.1943 0.7106 -0.0830 H 0 0 1.7258 0.2449 -1.6870 H 0 0 0.6708 -1.9587 -1.5265 H 0 0 0.0061 -1.5706 0.0603 H 0 0 2.9998 -1.6841 -0.5976 H 0 0 2.0795 -2.9576 0.2196 H 0 0 1.5710 -1.4063 1.8471 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 68 > 6.22037 > 2.3734 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1459 -0.3009 0.5137 N 0 0 -1.8640 0.6311 -0.5706 C 0 0 -0.8240 1.6758 -0.1707 C 0 0 0.5478 1.1398 0.2627 C 0 0 1.3491 0.4497 -0.8470 C 0 0 1.1861 -1.0718 -0.9660 C 0 0 1.8929 -1.8665 0.1300 C 0 0 1.2029 -1.7875 1.3667 O 0 0 -2.4869 0.2107 1.3265 H 0 0 -2.8978 -0.9291 0.2338 H 0 0 -1.5360 0.0817 -1.4577 H 0 0 -2.7931 1.1438 -0.8445 H 0 0 -1.2285 2.2778 0.6539 H 0 0 -0.6866 2.3696 -1.0098 H 0 0 0.4481 0.5097 1.1494 H 0 0 1.1310 2.0123 0.5870 H 0 0 1.0952 0.9065 -1.8116 H 0 0 2.4139 0.6633 -0.6865 H 0 0 1.6240 -1.3723 -1.9260 H 0 0 0.1285 -1.3441 -0.9984 H 0 0 1.9467 -2.9233 -0.1518 H 0 0 2.9164 -1.5098 0.2807 H 0 0 0.2962 -2.1062 1.2182 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 69 > 6.64974 > 2.80277 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.5105 1.2981 1.5200 N 0 0 -1.6572 1.6845 0.1242 C 0 0 -0.6752 0.9606 -0.8033 C 0 0 -0.9021 -0.5538 -0.9099 C 0 0 -0.1586 -1.3938 0.1366 C 0 0 1.1700 -1.9824 -0.3586 C 0 0 2.2502 -0.9574 -0.6759 C 0 0 2.5475 -0.1913 0.4819 O 0 0 -0.5654 1.5103 1.8369 H 0 0 -2.1381 1.8582 2.0951 H 0 0 -1.4948 2.7649 0.0387 H 0 0 -2.6859 1.4874 -0.1966 H 0 0 0.3544 1.1873 -0.5084 H 0 0 -0.8077 1.3881 -1.8056 H 0 0 -0.6083 -0.8859 -1.9133 H 0 0 -1.9775 -0.7569 -0.8303 H 0 0 -0.8029 -2.2426 0.4005 H 0 0 0.0027 -0.8361 1.0637 H 0 0 0.9895 -2.6034 -1.2439 H 0 0 1.5452 -2.6494 0.4279 H 0 0 1.9411 -0.2857 -1.4818 H 0 0 3.1651 -1.4697 -0.9911 H 0 0 3.2416 0.4429 0.2342 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 70 > 6.7509 > 2.90393 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0487 2.2759 -0.4363 N 0 0 -2.0229 1.2019 -0.5640 C 0 0 -1.3999 -0.1911 -0.4222 C 0 0 -0.8338 -0.4940 0.9721 C 0 0 0.6284 -0.0790 1.1805 C 0 0 1.6393 -1.2173 0.9824 C 0 0 1.7286 -1.7604 -0.4372 C 0 0 2.0982 -0.7220 -1.3320 O 0 0 -1.5049 3.1707 -0.6087 H 0 0 -0.3325 2.1763 -1.1546 H 0 0 -2.5036 1.2769 -1.5460 H 0 0 -2.8070 1.3370 0.1891 H 0 0 -0.6435 -0.3434 -1.1988 H 0 0 -2.1961 -0.9195 -0.6232 H 0 0 -1.4565 0.0080 1.7233 H 0 0 -0.9348 -1.5685 1.1693 H 0 0 0.9008 0.7752 0.5540 H 0 0 0.7327 0.2605 2.2194 H 0 0 1.4064 -2.0391 1.6698 H 0 0 2.6260 -0.8316 1.2687 H 0 0 2.4931 -2.5425 -0.4866 H 0 0 0.7776 -2.1927 -0.7614 H 0 0 2.1460 -1.1143 -2.2204 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 71 > 6.75094 > 2.90397 > BEST > 72 > MMFF $$$$ APBD14 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.3226 -0.3596 0.5006 N 0 0 -1.9576 0.6089 -0.5259 C 0 0 -0.9393 1.6260 -0.0111 C 0 0 0.4171 1.0489 0.4193 C 0 0 1.2334 0.4453 -0.7319 C 0 0 1.1463 -1.0821 -0.8461 C 0 0 2.1748 -1.8263 0.0029 C 0 0 1.9625 -1.6221 1.3899 O 0 0 -2.7197 0.1251 1.3044 H 0 0 -3.0554 -0.9713 0.1438 H 0 0 -2.8610 1.1409 -0.8452 H 0 0 -1.5688 0.0849 -1.4045 H 0 0 -1.3715 2.1633 0.8433 H 0 0 -0.7745 2.3809 -0.7903 H 0 0 0.2796 0.3349 1.2369 H 0 0 0.9979 1.8815 0.8373 H 0 0 0.9082 0.8906 -1.6802 H 0 0 2.2857 0.7316 -0.6109 H 0 0 0.1406 -1.4257 -0.5858 H 0 0 1.3204 -1.3572 -1.8934 H 0 0 2.0951 -2.9013 -0.1876 H 0 0 3.1961 -1.5208 -0.2479 H 0 0 2.2527 -0.7185 1.6004 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD14 > 15 > 72 > 7.15732 > 3.31035 > BEST > 72 > MMFF $$$$ APBD15 SciTegic09011323123D 10 9 0 0 0 0 999 V2000 1.1424 -0.1124 0.0298 C 0 0 -0.2443 0.4979 -0.0738 C 0 0 -1.2520 -0.4483 0.3865 N 0 0 1.3784 -0.3865 1.0637 H 0 0 1.2287 -1.0105 -0.5911 H 0 0 1.8966 0.6051 -0.3092 H 0 0 -0.4501 0.7793 -1.1118 H 0 0 -0.2948 1.4057 0.5359 H 0 0 -2.1787 -0.0431 0.2612 H 0 0 -1.2262 -1.2870 -0.1921 H 0 0 1 2 1 0 1 4 1 0 1 5 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 9 1 0 3 10 1 0 M END > APBD15 > 16 > 1 > 0 > -6.15027 > BEST > 1 > MMFF $$$$ APBD16 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.1716 -1.9416 -1.5163 C 0 0 -0.3263 -1.2413 -0.2612 C 0 0 0.1276 0.1480 -0.2562 N 0 0 -0.3263 0.8472 0.9445 C 0 0 0.1716 2.2842 0.9233 C 0 0 1.2660 -1.9501 -1.5590 H 0 0 -0.2035 -1.4492 -2.4199 H 0 0 -0.1738 -2.9803 -1.5305 H 0 0 -1.4213 -1.2827 -0.2421 H 0 0 0.0512 -1.7733 0.6196 H 0 0 1.1457 0.1767 -0.3059 H 0 0 -1.4213 0.8512 0.9899 H 0 0 0.0512 0.3504 1.8457 H 0 0 -0.2035 2.8205 0.0451 H 0 0 -0.1738 2.8159 1.8158 H 0 0 1.2660 2.3255 0.9093 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD16 > 17 > 1 > 0 > -8.22866 > BEST > 7 > MMFF $$$$ APBD16 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.6194 -1.7624 -1.1089 C 0 0 -0.6481 -1.2115 -0.4711 C 0 0 -0.6199 0.2412 -0.2950 N 0 0 0.3172 0.6670 0.7445 C 0 0 0.2001 2.1696 0.9570 C 0 0 1.4850 -1.6621 -0.4473 H 0 0 0.8422 -1.2511 -2.0512 H 0 0 0.4939 -2.8280 -1.3280 H 0 0 -1.4892 -1.4502 -1.1323 H 0 0 -0.8467 -1.7165 0.4815 H 0 0 -1.5571 0.5573 -0.0445 H 0 0 0.1028 0.1566 1.6904 H 0 0 1.3479 0.4376 0.4558 H 0 0 -0.8072 2.4478 1.2850 H 0 0 0.9066 2.4972 1.7266 H 0 0 0.4259 2.7186 0.0365 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD16 > 17 > 2 > 1.63336 > -6.5953 > BEST > 7 > MMFF $$$$ APBD16 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 -2.3667 0.3253 -0.1168 C 0 0 -0.9525 0.0147 0.3527 C 0 0 -0.1035 -0.2829 -0.8007 N 0 0 1.2422 -0.7123 -0.4172 C 0 0 2.0852 0.4105 0.1704 C 0 0 -2.3795 1.1877 -0.7920 H 0 0 -3.0053 0.5591 0.7411 H 0 0 -2.8080 -0.5288 -0.6417 H 0 0 -0.5717 0.8820 0.9016 H 0 0 -0.9857 -0.8394 1.0387 H 0 0 -0.5386 -1.0254 -1.3488 H 0 0 1.7459 -1.0746 -1.3209 H 0 0 1.1983 -1.5598 0.2768 H 0 0 3.1133 0.0652 0.3217 H 0 0 2.1178 1.2740 -0.5023 H 0 0 1.7029 0.7417 1.1406 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD16 > 17 > 3 > 1.63353 > -6.59513 > BEST > 7 > MMFF $$$$ APBD16 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.1960 -1.9154 -1.4005 C 0 0 0.2948 -1.0084 -0.1828 C 0 0 -0.6162 0.1227 -0.3392 N 0 0 -0.6306 1.0072 0.8249 C 0 0 0.6118 1.8802 0.9363 C 0 0 0.8670 -2.7730 -1.2868 H 0 0 0.4802 -1.3845 -2.3155 H 0 0 -0.8221 -2.2988 -1.5278 H 0 0 0.0333 -1.5871 0.7103 H 0 0 1.3309 -0.6696 -0.0794 H 0 0 -0.3706 0.6529 -1.1747 H 0 0 -0.7776 0.4339 1.7476 H 0 0 -1.5031 1.6638 0.7304 H 0 0 1.5106 1.2853 1.1241 H 0 0 0.5003 2.5836 1.7680 H 0 0 0.7684 2.4641 0.0232 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD16 > 17 > 4 > 1.89446 > -6.3342 > BEST > 7 > MMFF $$$$ APBD16 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 -0.0301 -1.2485 -1.6106 C 0 0 0.4614 -1.1223 -0.1755 C 0 0 -0.4627 -0.4025 0.7003 N 0 0 -0.6726 1.0045 0.3606 C 0 0 0.5623 1.8741 0.5511 C 0 0 -0.0378 -0.2824 -2.1241 H 0 0 0.6316 -1.9148 -2.1740 H 0 0 -1.0399 -1.6705 -1.6476 H 0 0 0.5737 -2.1349 0.2297 H 0 0 1.4605 -0.6744 -0.1546 H 0 0 -0.1212 -0.4644 1.6595 H 0 0 -1.0619 1.1143 -0.6569 H 0 0 -1.4612 1.3842 1.0209 H 0 0 0.3041 2.9273 0.3983 H 0 0 1.3506 1.6207 -0.1640 H 0 0 0.9663 1.7726 1.5639 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD16 > 17 > 5 > 3.57936 > -4.6493 > BEST > 7 > MMFF $$$$ APBD16 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.5642 -1.4025 -1.3445 C 0 0 -0.6817 -0.8268 -0.6864 C 0 0 -0.4712 -0.4005 0.6967 N 0 0 0.4645 0.7102 0.8694 C 0 0 -0.0298 2.0271 0.2873 C 0 0 1.0022 -2.1992 -0.7342 H 0 0 1.3258 -0.6355 -1.5139 H 0 0 0.3070 -1.8309 -2.3189 H 0 0 -1.4464 -1.6125 -0.6733 H 0 0 -1.0916 -0.0143 -1.2956 H 0 0 -1.3713 -0.1412 1.1008 H 0 0 1.4529 0.4640 0.4678 H 0 0 0.6100 0.8482 1.9474 H 0 0 -1.0199 2.2860 0.6769 H 0 0 -0.0850 1.9921 -0.8048 H 0 0 0.6574 2.8357 0.5574 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD16 > 17 > 6 > 3.57936 > -4.6493 > BEST > 7 > MMFF $$$$ APBD16 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.2378 -1.1304 -1.6722 C 0 0 -0.4813 -1.1137 -0.3300 C 0 0 0.3077 -0.4582 0.7110 N 0 0 -0.1827 0.8660 1.0852 C 0 0 0.0263 1.9253 0.0132 C 0 0 0.4221 -0.1193 -2.0466 H 0 0 -0.3684 -1.6586 -2.4152 H 0 0 1.2002 -1.6481 -1.5979 H 0 0 -0.6434 -2.1520 -0.0192 H 0 0 -1.4762 -0.6667 -0.4409 H 0 0 1.2896 -0.4080 0.4431 H 0 0 0.3598 1.1769 1.9855 H 0 0 -1.2402 0.8180 1.3702 H 0 0 -0.5857 1.7288 -0.8722 H 0 0 -0.2588 2.9093 0.3998 H 0 0 1.0761 1.9776 -0.2937 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD16 > 17 > 7 > 5.02478 > -3.20388 > BEST > 7 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.4642 -0.0102 0.1404 C 0 0 1.2304 -0.4966 -0.6152 C 0 0 -0.0198 0.0308 -0.0333 N 0 0 -1.1706 -0.8052 -0.4286 C 0 0 -1.2471 -2.0960 0.3822 C 0 0 -0.2318 1.4339 -0.4405 C 0 0 -1.1850 2.1660 0.5002 C 0 0 2.3931 -0.2547 1.2056 H 0 0 2.6145 1.0685 0.0442 H 0 0 3.3593 -0.5017 -0.2555 H 0 0 1.3108 -0.2405 -1.6793 H 0 0 1.2522 -1.5901 -0.5589 H 0 0 -1.1455 -1.0316 -1.5022 H 0 0 -2.1129 -0.2771 -0.2470 H 0 0 -1.2666 -1.8835 1.4565 H 0 0 -0.4078 -2.7669 0.1794 H 0 0 -2.1659 -2.6371 0.1325 H 0 0 0.7104 1.9917 -0.4116 H 0 0 -0.5956 1.4957 -1.4740 H 0 0 -0.8357 2.1064 1.5365 H 0 0 -1.2361 3.2251 0.2260 H 0 0 -2.2024 1.7681 0.4566 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 1 > 0 > 1.30413 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.4198 -0.4064 0.1971 C 0 0 1.3179 0.2766 -0.6083 C 0 0 -0.0203 0.0352 -0.0332 N 0 0 -0.5004 -1.3165 -0.3826 C 0 0 -1.5931 -1.7999 0.5670 C 0 0 -0.9768 1.0617 -0.4924 C 0 0 -0.8075 2.3797 0.2585 C 0 0 2.3546 -1.4970 0.1527 H 0 0 2.3834 -0.1014 1.2484 H 0 0 3.4001 -0.1211 -0.1992 H 0 0 1.5551 1.3459 -0.6003 H 0 0 1.3612 -0.0414 -1.6578 H 0 0 0.3120 -2.0472 -0.3067 H 0 0 -0.8544 -1.3551 -1.4206 H 0 0 -2.5107 -1.2115 0.4818 H 0 0 -1.2537 -1.7606 1.6076 H 0 0 -1.8493 -2.8401 0.3390 H 0 0 -0.8918 1.2268 -1.5740 H 0 0 -2.0075 0.7393 -0.3099 H 0 0 0.1510 2.8612 0.0462 H 0 0 -1.5971 3.0789 -0.0367 H 0 0 -0.8845 2.2272 1.3403 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 2 > 2.99999999999745e-005 > 1.30416 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.0293 -0.1622 -0.5754 C 0 0 1.0216 -0.0449 0.5643 C 0 0 -0.3934 0.0697 0.1780 N 0 0 -0.9176 -1.1103 -0.5318 C 0 0 -0.8198 -2.4085 0.2631 C 0 0 -0.7082 1.2899 -0.5855 C 0 0 -0.3901 2.5850 0.1549 C 0 0 2.0091 0.7154 -1.2281 H 0 0 3.0417 -0.2410 -0.1648 H 0 0 1.8535 -1.0543 -1.1836 H 0 0 1.1486 -0.9037 1.2338 H 0 0 1.2998 0.8104 1.1910 H 0 0 -1.9843 -0.9509 -0.7363 H 0 0 -0.4307 -1.2394 -1.5058 H 0 0 -1.2542 -2.2948 1.2618 H 0 0 -1.3709 -3.2022 -0.2525 H 0 0 0.2156 -2.7463 0.3674 H 0 0 -0.2063 1.2919 -1.5604 H 0 0 -1.7864 1.3066 -0.7912 H 0 0 -0.7976 3.4386 -0.3974 H 0 0 -0.8374 2.5896 1.1543 H 0 0 0.6877 2.7454 0.2522 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 3 > 0.0138 > 1.31793 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.2144 -0.4859 0.2207 C 0 0 1.1707 -0.3302 -0.8821 C 0 0 -0.1580 0.1483 -0.4627 N 0 0 -0.8354 -0.7326 0.5026 C 0 0 -1.0297 -2.1620 0.0036 C 0 0 -0.0967 1.5412 0.0130 C 0 0 -1.4563 2.2334 -0.0024 C 0 0 2.4037 0.4601 0.7365 H 0 0 1.9150 -1.2329 0.9616 H 0 0 3.1630 -0.8182 -0.2143 H 0 0 1.5682 0.3547 -1.6426 H 0 0 1.0666 -1.2847 -1.4108 H 0 0 -0.3086 -0.7505 1.4642 H 0 0 -1.8396 -0.3446 0.7052 H 0 0 -1.5137 -2.1753 -0.9785 H 0 0 -1.6705 -2.7143 0.6992 H 0 0 -0.0817 -2.7037 -0.0654 H 0 0 0.5556 2.1249 -0.6492 H 0 0 0.3354 1.6018 1.0192 H 0 0 -1.9329 2.1460 -0.9844 H 0 0 -1.3324 3.2998 0.2148 H 0 0 -2.1349 1.8247 0.7517 H 0 0 1 2 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 3 1 0 2 11 1 0 2 12 1 0 3 4 1 0 3 6 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 7 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 4 > 0.0570299999999999 > 1.36116 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.0997 -0.5239 -0.8275 C 0 0 1.3190 -0.2771 0.4605 C 0 0 -0.0733 0.1787 0.3049 N 0 0 -0.9368 -0.7685 -0.4190 C 0 0 -1.0068 -2.1528 0.2203 C 0 0 -0.1295 1.5301 -0.2789 C 0 0 -1.4570 2.2344 -0.0147 C 0 0 2.1645 0.3789 -1.4420 H 0 0 1.6530 -1.3223 -1.4272 H 0 0 3.1229 -0.8302 -0.5851 H 0 0 1.3409 -1.1881 1.0697 H 0 0 1.8661 0.4604 1.0625 H 0 0 -0.6309 -0.8659 -1.4675 H 0 0 -1.9641 -0.3884 -0.4290 H 0 0 -1.2669 -2.0850 1.2819 H 0 0 -0.0618 -2.6959 0.1250 H 0 0 -1.7782 -2.7521 -0.2750 H 0 0 0.6493 2.1569 0.1741 H 0 0 0.0673 1.5084 -1.3577 H 0 0 -1.7006 2.2298 1.0530 H 0 0 -1.3938 3.2789 -0.3382 H 0 0 -2.2840 1.7738 -0.5624 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 5 > 0.05715 > 1.36128 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.0010 -0.2632 -0.9241 C 0 0 1.1340 -0.0270 0.3052 C 0 0 -0.2817 0.0512 -0.0958 N 0 0 -1.0841 -1.0335 0.4956 C 0 0 -0.7254 -2.4053 -0.0686 C 0 0 -0.8774 1.3578 0.2326 C 0 0 -0.3101 2.4902 -0.6188 C 0 0 1.8957 0.5509 -1.6487 H 0 0 1.7401 -1.2021 -1.4232 H 0 0 3.0553 -0.3197 -0.6345 H 0 0 1.4737 0.8871 0.8073 H 0 0 1.3157 -0.8294 1.0307 H 0 0 -2.1446 -0.8708 0.2651 H 0 0 -0.9942 -1.0402 1.5892 H 0 0 -0.8103 -2.4150 -1.1605 H 0 0 0.2899 -2.7104 0.2009 H 0 0 -1.4121 -3.1612 0.3267 H 0 0 -0.7587 1.5900 1.2984 H 0 0 -1.9560 1.3293 0.0317 H 0 0 -0.4231 2.2729 -1.6863 H 0 0 0.7494 2.6708 -0.4148 H 0 0 -0.8490 3.4199 -0.4081 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 6 > 1.10442 > 2.40855 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.6092 0.1554 0.0968 C 0 0 1.4213 -0.4836 -0.6168 C 0 0 0.1132 -0.0983 -0.0531 N 0 0 -0.9479 -0.9630 -0.6043 C 0 0 -1.7984 -1.5375 0.5220 C 0 0 -0.1682 1.3333 -0.2724 C 0 0 -1.4327 1.8304 0.4225 C 0 0 2.6844 1.2273 -0.1073 H 0 0 2.5453 0.0087 1.1800 H 0 0 3.5408 -0.3060 -0.2482 H 0 0 1.4682 -0.2611 -1.6902 H 0 0 1.5496 -1.5684 -0.5069 H 0 0 -0.5283 -1.8149 -1.1554 H 0 0 -1.5797 -0.4341 -1.3283 H 0 0 -2.3068 -0.7572 1.0950 H 0 0 -1.1863 -2.1252 1.2147 H 0 0 -2.5658 -2.2009 0.1097 H 0 0 0.6507 1.9373 0.1321 H 0 0 -0.2295 1.5575 -1.3450 H 0 0 -1.4108 1.6002 1.4928 H 0 0 -2.3378 1.3963 -0.0121 H 0 0 -1.5105 2.9179 0.3175 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 7 > 1.72291 > 3.02704 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.5183 0.1526 -0.7962 C 0 0 1.5002 -0.4813 0.1474 C 0 0 0.1045 -0.0992 -0.1415 N 0 0 -0.8213 -0.9590 0.6210 C 0 0 -1.8848 -1.5394 -0.3031 C 0 0 -0.1276 1.3342 0.1197 C 0 0 -1.5075 1.8272 -0.3065 C 0 0 3.5004 -0.3082 -0.6453 H 0 0 2.6335 1.2253 -0.6174 H 0 0 2.2354 0.0003 -1.8430 H 0 0 1.6044 -1.5669 0.0207 H 0 0 1.7639 -0.2520 1.1876 H 0 0 -0.2977 -1.8081 1.0795 H 0 0 -1.2907 -0.4246 1.4559 H 0 0 -1.4278 -2.1333 -1.1021 H 0 0 -2.5519 -2.1982 0.2625 H 0 0 -2.4991 -0.7621 -0.7657 H 0 0 0.5912 1.9345 -0.4478 H 0 0 0.0308 1.5665 1.1805 H 0 0 -2.3049 1.3958 0.3056 H 0 0 -1.7035 1.5906 -1.3575 H 0 0 -1.5638 2.9153 -0.1944 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 8 > 1.72305 > 3.02718 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.2321 -0.7818 -0.3402 C 0 0 1.1825 0.1203 0.2985 C 0 0 -0.0678 0.0884 -0.4737 N 0 0 -1.1153 -0.7439 0.1385 C 0 0 -0.7786 -2.2301 0.1672 C 0 0 -0.5628 1.4399 -0.7856 C 0 0 -1.0192 2.2820 0.4037 C 0 0 3.1700 -0.7181 0.2214 H 0 0 1.9261 -1.8309 -0.3554 H 0 0 2.4392 -0.4729 -1.3706 H 0 0 1.6116 1.1304 0.3174 H 0 0 1.0253 -0.1582 1.3476 H 0 0 -2.0392 -0.6412 -0.4449 H 0 0 -1.3436 -0.4109 1.1582 H 0 0 -1.6503 -2.8026 0.5015 H 0 0 0.0387 -2.4468 0.8614 H 0 0 -0.5027 -2.5936 -0.8281 H 0 0 -1.3946 1.3572 -1.4967 H 0 0 0.2190 1.9865 -1.3287 H 0 0 -0.2246 2.4057 1.1456 H 0 0 -1.8898 1.8422 0.8996 H 0 0 -1.3088 3.2804 0.0592 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 9 > 2.14639 > 3.45052 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.1750 -0.7229 0.2309 C 0 0 1.3975 -0.1095 -0.9262 C 0 0 -0.0107 0.2177 -0.6833 N 0 0 -0.8899 -0.9439 -0.5193 C 0 0 -1.0932 -1.4845 0.8942 C 0 0 -0.1994 1.3129 0.2691 C 0 0 -1.5825 1.9486 0.1663 C 0 0 1.8346 -1.7385 0.4484 H 0 0 3.2360 -0.7897 -0.0331 H 0 0 2.1003 -0.1203 1.1407 H 0 0 1.4662 -0.7814 -1.7912 H 0 0 1.9171 0.8037 -1.2444 H 0 0 -1.8769 -0.6765 -0.9174 H 0 0 -0.5470 -1.7631 -1.1642 H 0 0 -1.7251 -2.3785 0.8570 H 0 0 -0.1536 -1.7677 1.3723 H 0 0 -1.5993 -0.7597 1.5387 H 0 0 0.5266 2.1080 0.0559 H 0 0 -0.0122 0.9925 1.3001 H 0 0 -1.6426 2.8184 0.8289 H 0 0 -1.7821 2.2918 -0.8544 H 0 0 -2.3778 1.2565 0.4582 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 10 > 3.00285 > 4.30698 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.2432 0.3352 0.4418 C 0 0 1.4744 -0.2055 -0.7567 C 0 0 0.0115 -0.2106 -0.6630 N 0 0 -0.5061 -1.1451 0.3373 C 0 0 -1.9759 -1.4885 0.1159 C 0 0 -0.6092 1.1172 -0.6937 C 0 0 -0.8333 1.8255 0.6402 C 0 0 3.3151 0.1577 0.3019 H 0 0 1.9484 -0.1555 1.3739 H 0 0 2.1090 1.4145 0.5505 H 0 0 1.8138 -1.2317 -0.9484 H 0 0 1.7759 0.3560 -1.6503 H 0 0 -0.3606 -0.7713 1.3571 H 0 0 0.0490 -2.0897 0.2723 H 0 0 -2.2896 -2.2590 0.8280 H 0 0 -2.1400 -1.8802 -0.8937 H 0 0 -2.6284 -0.6224 0.2592 H 0 0 -0.0350 1.7805 -1.3531 H 0 0 -1.5852 1.0199 -1.1858 H 0 0 -1.5428 1.2858 1.2742 H 0 0 -1.2549 2.8204 0.4600 H 0 0 0.0926 1.9598 1.2025 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 11 > 3.00285 > 4.30698 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 1.0286 -1.9717 -0.5505 C 0 0 0.9394 -1.1997 0.7635 C 0 0 0.2058 0.0712 0.7535 N 0 0 -1.2183 -0.0463 1.0766 C 0 0 -2.1271 -0.6345 0.0050 C 0 0 0.5415 0.9418 -0.3747 C 0 0 0.0718 2.3817 -0.1938 C 0 0 1.5832 -1.4123 -1.3104 H 0 0 0.0460 -2.2199 -0.9555 H 0 0 1.5649 -2.9128 -0.3875 H 0 0 0.5383 -1.8618 1.5409 H 0 0 1.9661 -0.9805 1.0844 H 0 0 -1.3320 -0.6392 1.9935 H 0 0 -1.6045 0.9424 1.3515 H 0 0 -2.0497 -0.0946 -0.9429 H 0 0 -1.9122 -1.6913 -0.1698 H 0 0 -3.1704 -0.5698 0.3331 H 0 0 0.1438 0.5511 -1.3182 H 0 0 1.6333 0.9775 -0.4813 H 0 0 0.4753 3.0081 -0.9964 H 0 0 -1.0188 2.4621 -0.2333 H 0 0 0.4190 2.7945 0.7592 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 12 > 3.19218 > 4.49631 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 1.8287 -0.0873 -1.1361 C 0 0 1.3221 -0.2833 0.2870 C 0 0 -0.0858 0.0303 0.5436 N 0 0 -1.0687 -0.7720 -0.1869 C 0 0 -0.9564 -2.2688 0.0848 C 0 0 -0.3935 1.4648 0.5755 C 0 0 -0.8150 2.1241 -0.7353 C 0 0 1.8429 0.9685 -1.4168 H 0 0 2.8586 -0.4528 -1.2123 H 0 0 1.2314 -0.6411 -1.8658 H 0 0 1.5166 -1.3210 0.5827 H 0 0 1.9517 0.3075 0.9650 H 0 0 -1.0085 -0.5986 -1.2673 H 0 0 -2.0759 -0.4695 0.1275 H 0 0 -0.9730 -2.4784 1.1595 H 0 0 -0.0412 -2.6921 -0.3401 H 0 0 -1.8022 -2.7942 -0.3713 H 0 0 0.4494 2.0231 1.0018 H 0 0 -1.2138 1.6061 1.2912 H 0 0 -0.9721 3.1960 -0.5730 H 0 0 -0.0604 2.0179 -1.5168 H 0 0 -1.7580 1.7131 -1.1090 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 13 > 3.19247 > 4.4966 > BEST > 14 > MMFF $$$$ APBD17 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.0177 -0.0952 0.5259 C 0 0 1.2898 -0.3549 -0.7876 C 0 0 -0.1033 0.0647 -0.8518 N 0 0 -1.1236 -0.9330 -0.5607 C 0 0 -1.0043 -1.6570 0.7750 C 0 0 -0.4061 1.4534 -0.5346 C 0 0 -0.8277 1.7461 0.9004 C 0 0 2.1128 0.9763 0.7268 H 0 0 3.0316 -0.5061 0.4733 H 0 0 1.5153 -0.5648 1.3754 H 0 0 1.8377 0.1659 -1.5834 H 0 0 1.3737 -1.4196 -1.0395 H 0 0 -2.1216 -0.4832 -0.6365 H 0 0 -1.0952 -1.6890 -1.3558 H 0 0 -1.8555 -2.3339 0.9051 H 0 0 -1.0015 -0.9645 1.6205 H 0 0 -0.0964 -2.2662 0.8214 H 0 0 -1.2171 1.7834 -1.1964 H 0 0 0.4465 2.0930 -0.7951 H 0 0 -0.0766 1.4216 1.6250 H 0 0 -0.9685 2.8244 1.0310 H 0 0 -1.7788 1.2635 1.1455 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD17 > 18 > 14 > 6.69299 > 7.99712 > BEST > 14 > MMFF $$$$ APBD18 SciTegic09011323123D 7 6 0 0 0 0 999 V2000 -0.2490 -0.3389 0.3916 C 0 0 0.2143 0.2885 -0.8332 N 0 0 0.0906 -1.3775 0.4358 H 0 0 0.1359 0.1935 1.2660 H 0 0 -1.3418 -0.3318 0.4297 H 0 0 -0.0833 1.2632 -0.8479 H 0 0 1.2333 0.3031 -0.8418 H 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 M END > APBD18 > 19 > 1 > 0 > -1.69453 > BEST > 1 > MMFF $$$$ APBD19 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 2.1103 -0.8281 1.5192 O 0 0 1.6204 -0.1737 0.3555 C 0 0 0.0970 -0.2111 0.3470 C 0 0 -0.4131 0.4733 -0.8380 N 0 0 -1.8694 0.4644 -0.8613 C 0 0 1.7970 -1.7483 1.4915 H 0 0 1.9897 0.8570 0.3717 H 0 0 2.0399 -0.6739 -0.5241 H 0 0 -0.2376 -1.2556 0.3633 H 0 0 -0.2806 0.2570 1.2646 H 0 0 -0.0820 1.4377 -0.8444 H 0 0 -2.2881 0.9845 0.0065 H 0 0 -2.2225 0.9751 -1.7626 H 0 0 -2.2589 -0.5584 -0.8887 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD19 > 20 > 1 > 0 > -0.17448 > BEST > 9 > MMFF $$$$ APBD19 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.7555 -0.2151 1.5859 O 0 0 1.6934 -0.5906 0.2160 C 0 0 0.2452 -0.6912 -0.2529 C 0 0 -0.3745 0.6357 -0.2655 N 0 0 -1.7528 0.5654 -0.7314 C 0 0 1.2666 -0.8834 2.0957 H 0 0 2.2569 0.1426 -0.3704 H 0 0 2.1932 -1.5590 0.1090 H 0 0 0.2262 -1.1247 -1.2593 H 0 0 -0.3124 -1.3495 0.4234 H 0 0 0.1571 1.2542 -0.8776 H 0 0 -2.3607 -0.0664 -0.0759 H 0 0 -2.1921 1.5677 -0.7221 H 0 0 -1.8117 0.1814 -1.7551 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD19 > 20 > 2 > 0.78031 > 0.60583 > BEST > 9 > MMFF $$$$ APBD19 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.7744 -1.2169 1.0035 O 0 0 1.6760 0.1584 0.6569 C 0 0 0.2173 0.5704 0.4844 C 0 0 -0.3579 -0.0887 -0.6902 N 0 0 -1.7457 0.3076 -0.8859 C 0 0 1.2721 -1.3490 1.8256 H 0 0 2.2535 0.3277 -0.2579 H 0 0 2.1411 0.7421 1.4581 H 0 0 -0.3501 0.2866 1.3783 H 0 0 0.1662 1.6590 0.3673 H 0 0 0.1832 0.1582 -1.5185 H 0 0 -2.3629 0.0264 -0.0265 H 0 0 -2.1507 -0.2056 -1.7636 H 0 0 -1.8357 1.3857 -1.0547 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD19 > 20 > 3 > 0.78032 > 0.60584 > BEST > 9 > MMFF $$$$ APBD19 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 2.0905 -0.8925 1.3420 O 0 0 1.2776 -0.6050 0.2100 C 0 0 0.2227 0.4295 0.5883 C 0 0 -0.5640 0.8969 -0.5523 N 0 0 -1.4771 -0.1210 -1.0566 C 0 0 1.5087 -1.2423 2.0383 H 0 0 1.9317 -0.2257 -0.5817 H 0 0 0.8314 -1.5435 -0.1323 H 0 0 -0.4262 0.0431 1.3843 H 0 0 0.7343 1.2947 1.0283 H 0 0 -1.1121 1.7060 -0.2596 H 0 0 -2.1554 -0.4770 -0.2745 H 0 0 -2.0876 0.3081 -1.8576 H 0 0 -0.9404 -0.9725 -1.4846 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD19 > 20 > 4 > 1.51404 > 1.33956 > BEST > 9 > MMFF $$$$ APBD19 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 2.0848 -0.6626 1.4772 O 0 0 1.2587 0.1585 0.6597 C 0 0 0.2503 -0.7111 -0.0837 C 0 0 -0.5433 0.0315 -1.0621 N 0 0 -1.5034 0.9316 -0.4358 C 0 0 1.5058 -1.1232 2.1083 H 0 0 1.9090 0.6910 -0.0418 H 0 0 0.7717 0.8958 1.3049 H 0 0 0.8021 -1.4959 -0.6162 H 0 0 -0.3950 -1.2437 0.6262 H 0 0 -1.0553 -0.6358 -1.6394 H 0 0 -2.1150 1.4024 -1.2122 H 0 0 -1.0072 1.7373 0.1128 H 0 0 -2.1772 0.3952 0.2401 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD19 > 20 > 5 > 1.51404 > 1.33956 > BEST > 9 > MMFF $$$$ APBD19 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.4314 -0.7404 1.5453 O 0 0 1.4312 -0.7150 0.1240 C 0 0 0.7946 0.5738 -0.3883 C 0 0 -0.6131 0.7229 -0.0066 N 0 0 -1.4888 -0.1942 -0.7254 C 0 0 0.5064 -0.6641 1.8356 H 0 0 2.4743 -0.7644 -0.2047 H 0 0 0.9277 -1.6122 -0.2475 H 0 0 0.9076 0.6482 -1.4760 H 0 0 1.3366 1.4200 0.0506 H 0 0 -0.9057 1.6778 -0.2152 H 0 0 -1.2951 -1.2366 -0.4574 H 0 0 -2.5289 0.0168 -0.4568 H 0 0 -1.3942 -0.0758 -1.8097 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD19 > 20 > 6 > 2.20251 > 2.02803 > BEST > 9 > MMFF $$$$ APBD19 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.4798 -1.0787 1.2761 O 0 0 1.3272 0.2718 0.8591 C 0 0 0.8287 0.3409 -0.5822 C 0 0 -0.4806 -0.2877 -0.7822 N 0 0 -1.5678 0.4802 -0.1883 C 0 0 2.0969 -1.5083 0.6595 H 0 0 2.3038 0.7607 0.9401 H 0 0 0.6512 0.7756 1.5556 H 0 0 0.8117 1.3810 -0.9279 H 0 0 1.5421 -0.1960 -1.2187 H 0 0 -0.6522 -0.3667 -1.7848 H 0 0 -1.5955 1.5046 -0.5736 H 0 0 -1.4994 0.5060 0.9028 H 0 0 -2.5219 0.0047 -0.4374 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD19 > 20 > 7 > 2.4387 > 2.26422 > BEST > 9 > MMFF $$$$ APBD19 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.1385 -0.4901 1.6620 O 0 0 1.6398 -0.1334 0.3818 C 0 0 0.6573 -0.5126 -0.7247 C 0 0 -0.4292 0.4513 -0.9138 N 0 0 -1.4315 0.4055 0.1393 C 0 0 0.9672 -1.4472 1.6541 H 0 0 1.8626 0.9386 0.3778 H 0 0 2.5856 -0.6667 0.2384 H 0 0 1.2112 -0.5446 -1.6699 H 0 0 0.2484 -1.5168 -0.5631 H 0 0 -0.0482 1.3942 -0.9827 H 0 0 -2.2688 1.0559 -0.1332 H 0 0 -1.8323 -0.6050 0.2679 H 0 0 -1.0385 0.7629 1.0952 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD19 > 20 > 8 > 3.23177 > 3.05729 > BEST > 9 > MMFF $$$$ APBD19 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 -1.6080 -1.3164 -0.3611 O 0 0 -1.5862 -0.0596 0.3006 C 0 0 -0.3421 0.7439 -0.0737 C 0 0 0.8606 0.3631 0.6705 N 0 0 1.4230 -0.9096 0.2470 C 0 0 -1.5733 -1.1454 -1.3176 H 0 0 -1.6506 -0.2298 1.3802 H 0 0 -2.4864 0.4865 -0.0010 H 0 0 -0.5358 1.7955 0.1674 H 0 0 -0.1507 0.6964 -1.1521 H 0 0 0.6554 0.3315 1.6685 H 0 0 2.3813 -1.0651 0.7528 H 0 0 0.7756 -1.7512 0.5087 H 0 0 1.6173 -0.9238 -0.8302 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD19 > 20 > 9 > 3.2318 > 3.05732 > BEST > 9 > MMFF $$$$ APBD20 SciTegic09011323123D 21 21 0 0 0 0 999 V2000 -0.5365 -0.4834 0.4944 C 0 0 -0.3685 -1.4315 -0.5184 C 0 0 -1.3917 -0.7707 1.5647 C 0 0 -1.0488 -2.6508 -0.4574 C 0 0 -2.0698 -1.9889 1.6234 C 0 0 -1.8982 -2.9299 0.6115 C 0 0 0.0699 0.7434 0.5528 O 0 0 0.9596 1.0795 -0.5142 C 0 0 1.5164 2.4711 -0.2315 C 0 0 2.4438 2.8783 -1.2768 N 0 0 0.2829 -1.2554 -1.3688 H 0 0 -1.5349 -0.0451 2.3620 H 0 0 -0.9144 -3.3845 -1.2473 H 0 0 -2.7309 -2.2026 2.4582 H 0 0 -2.4248 -3.8786 0.6549 H 0 0 0.4150 1.0862 -1.4666 H 0 0 1.7830 0.3556 -0.5574 H 0 0 2.0266 2.4768 0.7383 H 0 0 0.6956 3.1935 -0.1547 H 0 0 1.9602 2.9078 -2.1734 H 0 0 2.7644 3.8282 -1.0938 H 0 0 1 7 1 0 2 1 2 0 2 11 1 0 3 1 1 0 3 12 1 0 4 2 1 0 4 13 1 0 5 3 2 0 5 14 1 0 6 4 2 0 6 5 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 M END > APBD20 > 21 > 1 > 0 > 21.90854 > BEST > 9 > MMFF $$$$ APBD20 SciTegic09011323123D 21 21 0 0 0 0 999 V2000 -0.2477 -0.6562 0.1951 C 0 0 -0.2383 -1.8345 -0.5606 C 0 0 -1.1869 -0.5096 1.2193 C 0 0 -1.1554 -2.8529 -0.2978 C 0 0 -2.1042 -1.5312 1.4808 C 0 0 -2.0891 -2.7011 0.7239 C 0 0 0.7017 0.2646 -0.1600 O 0 0 0.7181 1.4950 0.5666 C 0 0 1.8391 2.3719 0.0143 C 0 0 1.5191 2.8284 -1.3349 N 0 0 0.4857 -1.9663 -1.3612 H 0 0 -1.2332 0.3840 1.8337 H 0 0 -1.1403 -3.7631 -0.8901 H 0 0 -2.8322 -1.4123 2.2785 H 0 0 -2.8035 -3.4923 0.9307 H 0 0 0.9268 1.2932 1.6243 H 0 0 -0.2450 2.0126 0.4735 H 0 0 2.7795 1.8111 -0.0142 H 0 0 1.9758 3.2454 0.6595 H 0 0 1.3957 2.0229 -1.9472 H 0 0 2.3071 3.3553 -1.7091 H 0 0 1 7 1 0 2 1 2 0 2 11 1 0 3 1 1 0 3 12 1 0 4 2 1 0 4 13 1 0 5 3 2 0 5 14 1 0 6 4 2 0 6 5 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 M END > APBD20 > 21 > 2 > 0.622760000000003 > 22.5313 > BEST > 9 > MMFF $$$$ APBD20 SciTegic09011323123D 21 21 0 0 0 0 999 V2000 -0.3695 -0.5142 0.4276 C 0 0 -0.2484 -1.5769 -0.4718 C 0 0 -1.3350 -0.5809 1.4389 C 0 0 -1.0863 -2.6899 -0.3588 C 0 0 -2.1704 -1.6932 1.5495 C 0 0 -2.0462 -2.7485 0.6496 C 0 0 0.3863 0.6279 0.4256 O 0 0 1.3647 0.7582 -0.6078 C 0 0 2.0804 2.0956 -0.4355 C 0 0 1.1807 3.2046 -0.7381 N 0 0 0.4863 -1.5733 -1.2709 H 0 0 -1.4429 0.2361 2.1483 H 0 0 -0.9883 -3.5133 -1.0608 H 0 0 -2.9169 -1.7352 2.3372 H 0 0 -2.6953 -3.6150 0.7335 H 0 0 0.8923 0.7093 -1.5970 H 0 0 2.1058 -0.0449 -0.5137 H 0 0 2.9397 2.1436 -1.1117 H 0 0 2.4420 2.2021 0.5930 H 0 0 0.3789 3.1746 -0.1095 H 0 0 1.6571 4.0864 -0.5536 H 0 0 1 7 1 0 2 1 2 0 2 11 1 0 3 1 1 0 3 12 1 0 4 2 1 0 4 13 1 0 5 3 2 0 5 14 1 0 6 4 2 0 6 5 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 M END > APBD20 > 21 > 3 > 0.623000000000001 > 22.53154 > BEST > 9 > MMFF $$$$ APBD20 SciTegic09011323123D 21 21 0 0 0 0 999 V2000 -0.4695 -0.6374 -0.2333 C 0 0 -0.7814 -1.8840 -0.7897 C 0 0 -0.7798 -0.3949 1.1069 C 0 0 -1.4004 -2.8712 -0.0217 C 0 0 -1.3998 -1.3851 1.8748 C 0 0 -1.7110 -2.6210 1.3120 C 0 0 0.1386 0.2362 -1.0936 O 0 0 0.3925 1.5720 -0.6534 C 0 0 1.7569 1.6626 0.0237 C 0 0 2.0529 3.0388 0.3959 N 0 0 -0.5443 -2.0940 -1.8302 H 0 0 -0.5486 0.5479 1.5918 H 0 0 -1.6390 -3.8337 -0.4646 H 0 0 -1.6380 -1.1900 2.9168 H 0 0 -2.1923 -3.3871 1.9125 H 0 0 -0.4231 1.9675 -0.0362 H 0 0 0.4034 2.1910 -1.5592 H 0 0 2.5309 1.2905 -0.6570 H 0 0 1.7948 1.0227 0.9113 H 0 0 1.3539 3.3733 1.0579 H 0 0 2.9472 3.0728 0.8834 H 0 0 1 7 1 0 2 1 2 0 2 11 1 0 3 1 1 0 3 12 1 0 4 2 1 0 4 13 1 0 5 3 2 0 5 14 1 0 6 4 2 0 6 5 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 M END > APBD20 > 21 > 4 > 2.04342 > 23.95196 > BEST > 9 > MMFF $$$$ APBD20 SciTegic09011323123D 21 21 0 0 0 0 999 V2000 -0.6806 -0.2862 0.5465 C 0 0 -0.3487 -1.1164 -0.5266 C 0 0 -1.4304 -0.8106 1.6066 C 0 0 -0.7683 -2.4500 -0.5393 C 0 0 -1.8487 -2.1420 1.5921 C 0 0 -1.5179 -2.9624 0.5174 C 0 0 -0.3322 1.0296 0.6890 O 0 0 0.3353 1.6861 -0.3910 C 0 0 1.8469 1.5191 -0.2672 C 0 0 2.5308 2.2570 -1.3197 N 0 0 0.2408 -0.7657 -1.3674 H 0 0 -1.6957 -0.1817 2.4533 H 0 0 -0.5060 -3.0905 -1.3769 H 0 0 -2.4311 -2.5371 2.4193 H 0 0 -1.8413 -3.9989 0.5033 H 0 0 0.0864 2.7506 -0.2968 H 0 0 -0.0548 1.3777 -1.3682 H 0 0 2.1783 1.8822 0.7122 H 0 0 2.1275 0.4619 -0.3141 H 0 0 3.5350 2.0992 -1.2463 H 0 0 2.2507 1.8950 -2.2304 H 0 0 1 7 1 0 2 1 2 0 2 11 1 0 3 1 1 0 3 12 1 0 4 2 1 0 4 13 1 0 5 3 2 0 5 14 1 0 6 4 2 0 6 5 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 M END > APBD20 > 21 > 5 > 2.04346 > 23.952 > BEST > 9 > MMFF $$$$ APBD20 SciTegic09011323123D 21 21 0 0 0 0 999 V2000 -0.5366 -0.4704 -0.1238 C 0 0 -0.7178 -1.6481 -0.8592 C 0 0 -0.8585 -0.4621 1.2354 C 0 0 -1.2196 -2.7984 -0.2486 C 0 0 -1.3604 -1.6154 1.8457 C 0 0 -1.5419 -2.7817 1.1055 C 0 0 -0.0341 0.5801 -0.8424 O 0 0 0.0852 1.8563 -0.2106 C 0 0 1.4207 2.0010 0.5164 C 0 0 2.5268 2.0008 -0.4369 N 0 0 -0.4695 -1.6763 -1.9177 H 0 0 -0.7257 0.4188 1.8550 H 0 0 -1.3577 -3.7054 -0.8297 H 0 0 -1.6081 -1.6022 2.9035 H 0 0 -1.9318 -3.6752 1.5839 H 0 0 -0.7630 2.0646 0.4517 H 0 0 0.0203 2.6080 -1.0072 H 0 0 1.5728 1.1847 1.2289 H 0 0 1.4341 2.9451 1.0702 H 0 0 3.4098 2.0431 0.0702 H 0 0 2.5331 1.1208 -0.9511 H 0 0 1 7 1 0 2 1 2 0 2 11 1 0 3 1 1 0 3 12 1 0 4 2 1 0 4 13 1 0 5 3 2 0 5 14 1 0 6 4 2 0 6 5 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 M END > APBD20 > 21 > 6 > 2.79175 > 24.70029 > BEST > 9 > MMFF $$$$ APBD20 SciTegic09011323123D 21 21 0 0 0 0 999 V2000 -0.6358 -0.2713 0.3985 C 0 0 -0.5041 -1.1708 -0.6620 C 0 0 -1.1912 -0.7169 1.6043 C 0 0 -0.9289 -2.4949 -0.5172 C 0 0 -1.6152 -2.0388 1.7470 C 0 0 -1.4845 -2.9287 0.6846 C 0 0 -0.2582 1.0439 0.3951 O 0 0 0.2187 1.6236 -0.8210 C 0 0 1.7231 1.4197 -0.9889 C 0 0 2.4584 2.1546 0.0365 N 0 0 -0.0692 -0.8823 -1.6133 H 0 0 -1.2987 -0.0332 2.4432 H 0 0 -0.8229 -3.1895 -1.3459 H 0 0 -2.0461 -2.3724 2.6863 H 0 0 -1.8126 -3.9582 0.7925 H 0 0 -0.3405 1.2623 -1.6918 H 0 0 0.0003 2.6973 -0.7634 H 0 0 1.9882 0.3605 -0.9181 H 0 0 2.0329 1.7847 -1.9732 H 0 0 3.4546 1.9623 -0.0591 H 0 0 2.1878 1.8152 0.9588 H 0 0 1 7 1 0 2 1 2 0 2 11 1 0 3 1 1 0 3 12 1 0 4 2 1 0 4 13 1 0 5 3 2 0 5 14 1 0 6 4 2 0 6 5 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 M END > APBD20 > 21 > 7 > 2.79176 > 24.7003 > BEST > 9 > MMFF $$$$ APBD20 SciTegic09011323123D 21 21 0 0 0 0 999 V2000 0.3053 1.1747 0.2062 C 0 0 0.9949 0.0411 0.6400 C 0 0 -0.8771 1.0100 -0.5272 C 0 0 0.5111 -1.2358 0.3370 C 0 0 -1.3586 -0.2646 -0.8292 C 0 0 -0.6628 -1.3895 -0.3971 C 0 0 0.6523 2.4772 0.4321 O 0 0 1.8970 2.7846 1.0601 C 0 0 1.6802 3.2048 2.5121 C 0 0 1.3709 2.0645 3.3665 N 0 0 1.9071 0.1027 1.2230 H 0 0 -1.4329 1.8796 -0.8709 H 0 0 1.0534 -2.1132 0.6789 H 0 0 -2.2756 -0.3776 -1.3998 H 0 0 -1.0343 -2.3831 -0.6290 H 0 0 2.2902 3.6547 0.5201 H 0 0 2.6626 2.0104 0.9474 H 0 0 0.8542 3.9211 2.5751 H 0 0 2.5852 3.6925 2.8895 H 0 0 2.1468 1.4039 3.3503 H 0 0 1.2840 2.3790 4.3319 H 0 0 1 7 1 0 2 1 2 0 2 11 1 0 3 1 1 0 3 12 1 0 4 2 1 0 4 13 1 0 5 3 2 0 5 14 1 0 6 4 2 0 6 5 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 M END > APBD20 > 21 > 8 > 3.86339 > 25.77193 > BEST > 9 > MMFF $$$$ APBD20 SciTegic09011323123D 21 21 0 0 0 0 999 V2000 -0.5474 -0.4270 -0.2109 C 0 0 -0.8790 -1.5945 -0.9109 C 0 0 -0.6404 -0.4249 1.1820 C 0 0 -1.3034 -2.7379 -0.2324 C 0 0 -1.0655 -1.5715 1.8609 C 0 0 -1.3977 -2.7260 1.1558 C 0 0 -0.1428 0.6103 -1.0035 O 0 0 0.1079 1.8920 -0.4270 C 0 0 1.6089 2.1541 -0.3250 C 0 0 2.2203 1.3926 0.7577 N 0 0 -0.8092 -1.6198 -1.9961 H 0 0 -0.3845 0.4422 1.7808 H 0 0 -1.5587 -3.6356 -0.7879 H 0 0 -1.1343 -1.5619 2.9452 H 0 0 -1.7264 -3.6137 1.6877 H 0 0 -0.4245 2.0767 0.5114 H 0 0 -0.3061 2.6182 -1.1372 H 0 0 1.7814 3.2207 -0.1465 H 0 0 2.1013 1.8806 -1.2642 H 0 0 1.7998 1.6619 1.6461 H 0 0 3.2083 1.6335 0.8248 H 0 0 1 7 1 0 2 1 2 0 2 11 1 0 3 1 1 0 3 12 1 0 4 2 1 0 4 13 1 0 5 3 2 0 5 14 1 0 6 4 2 0 6 5 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 16 1 0 8 17 1 0 9 10 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 M END > APBD20 > 21 > 9 > 3.8635 > 25.77204 > BEST > 9 > MMFF $$$$ APBD21 SciTegic09011323123D 17 17 0 0 0 0 999 V2000 0.3611 0.2940 0.0963 C 0 0 1.0788 -0.4580 1.0368 C 0 0 1.0334 0.8005 -1.0248 C 0 0 2.4452 -0.6861 0.8661 C 0 0 2.3999 0.5710 -1.1933 C 0 0 3.1055 -0.1706 -0.2477 C 0 0 -1.1170 0.5230 0.2689 C 0 0 -1.9074 -0.5090 -0.3927 N 0 0 0.5769 -0.8709 1.9083 H 0 0 0.4961 1.3771 -1.7736 H 0 0 2.9937 -1.2675 1.6015 H 0 0 2.9133 0.9696 -2.0636 H 0 0 4.1686 -0.3489 -0.3799 H 0 0 -1.3857 1.5040 -0.1401 H 0 0 -1.3696 0.5558 1.3354 H 0 0 -1.7348 -1.4100 0.0522 H 0 0 -2.8982 -0.3131 -0.2548 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 1 7 1 0 7 8 1 0 2 9 1 0 3 10 1 0 4 11 1 0 5 12 1 0 6 13 1 0 7 14 1 0 7 15 1 0 8 16 1 0 8 17 1 0 M END > APBD21 > 22 > 1 > 0 > 15.36257 > BEST > 2 > MMFF $$$$ APBD21 SciTegic09011323123D 17 17 0 0 0 0 999 V2000 -0.2610 -0.3128 0.0515 C 0 0 0.2947 0.3595 1.1489 C 0 0 0.5323 -0.5336 -1.0831 C 0 0 1.6222 0.7897 1.1167 C 0 0 1.8595 -0.1025 -1.1130 C 0 0 2.4043 0.5578 -0.0132 C 0 0 -1.6992 -0.7578 0.0764 C 0 0 -2.5902 0.2544 -0.4794 N 0 0 -0.3039 0.5526 2.0356 H 0 0 0.1203 -1.0428 -1.9507 H 0 0 2.0452 1.3076 1.9726 H 0 0 2.4675 -0.2801 -1.9954 H 0 0 3.4368 0.8936 -0.0377 H 0 0 -2.0018 -0.9934 1.1036 H 0 0 -1.8044 -1.6874 -0.4952 H 0 0 -3.5493 -0.0895 -0.4498 H 0 0 -2.5721 1.0866 0.1093 H 0 0 1 7 1 0 2 1 2 0 2 9 1 0 3 1 1 0 3 10 1 0 4 2 1 0 4 11 1 0 5 3 2 0 5 12 1 0 6 4 2 0 6 5 1 0 6 13 1 0 7 8 1 0 7 14 1 0 7 15 1 0 8 16 1 0 8 17 1 0 M END > APBD21 > 22 > 2 > 8.00000000005241e-005 > 15.36265 > BEST > 2 > MMFF $$$$ APBD22 SciTegic09011323123D 20 20 0 0 0 0 999 V2000 0.3945 0.3177 0.0956 C 0 0 1.0885 0.3487 -1.1215 C 0 0 0.9961 -0.2885 1.2068 C 0 0 2.3655 -0.2058 -1.2214 C 0 0 2.2731 -0.8425 1.1046 C 0 0 2.9578 -0.8000 -0.1085 C 0 0 -0.9922 0.9009 0.2005 C 0 0 -2.0642 -0.1395 -0.1228 C 0 0 -3.3920 0.4549 -0.0207 N 0 0 0.6376 0.8046 -1.9995 H 0 0 0.4727 -0.3333 2.1585 H 0 0 2.8973 -0.1754 -2.1680 H 0 0 2.7328 -1.3085 1.9714 H 0 0 3.9513 -1.2316 -0.1872 H 0 0 -1.1397 1.3021 1.2119 H 0 0 -1.0760 1.7599 -0.4783 H 0 0 -1.9942 -0.9901 0.5650 H 0 0 -1.9253 -0.5286 -1.1377 H 0 0 -3.5460 0.7897 0.9296 H 0 0 -4.0967 -0.2619 -0.1885 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 1 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 3 11 1 0 4 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 9 20 1 0 M END > APBD22 > 23 > 1 > 0 > 13.91613 > BEST > 6 > MMFF $$$$ APBD22 SciTegic09011323123D 20 20 0 0 0 0 999 V2000 0.2335 -0.2861 -0.1509 C 0 0 1.0871 0.5178 -0.9184 C 0 0 0.7858 -1.1305 0.8218 C 0 0 2.4684 0.4688 -0.7239 C 0 0 2.1673 -1.1778 1.0145 C 0 0 3.0081 -0.3794 0.2413 C 0 0 -1.2602 -0.2215 -0.3480 C 0 0 -1.9005 0.8338 0.5533 C 0 0 -3.3438 0.8659 0.3462 N 0 0 0.6806 1.1878 -1.6719 H 0 0 0.1424 -1.7558 1.4356 H 0 0 3.1230 1.0937 -1.3245 H 0 0 2.5872 -1.8365 1.7693 H 0 0 4.0829 -0.4165 0.3923 H 0 0 -1.4766 -0.0070 -1.4029 H 0 0 -1.6945 -1.2099 -0.1475 H 0 0 -1.4820 1.8247 0.3422 H 0 0 -1.6967 0.6115 1.6068 H 0 0 -3.7500 1.6086 0.9137 H 0 0 -3.5460 1.1045 -0.6239 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 1 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 3 11 1 0 4 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 9 20 1 0 M END > APBD22 > 23 > 2 > 0.000179999999998515 > 13.91631 > BEST > 6 > MMFF $$$$ APBD22 SciTegic09011323123D 20 20 0 0 0 0 999 V2000 0.1318 -0.4817 -0.0757 C 0 0 0.9047 -0.1994 -1.2107 C 0 0 0.7530 -0.5069 1.1802 C 0 0 2.2729 0.0489 -1.0913 C 0 0 2.1215 -0.2582 1.2973 C 0 0 2.8810 0.0190 0.1621 C 0 0 -1.3492 -0.7405 -0.2048 C 0 0 -2.1736 0.5306 -0.4245 C 0 0 -2.1524 1.3982 0.7488 N 0 0 0.4441 -0.1716 -2.1951 H 0 0 0.1749 -0.7186 2.0762 H 0 0 2.8638 0.2661 -1.9764 H 0 0 2.5946 -0.2799 2.2748 H 0 0 3.9457 0.2124 0.2545 H 0 0 -1.5081 -1.4210 -1.0516 H 0 0 -1.7152 -1.2814 0.6777 H 0 0 -1.8026 1.0897 -1.2904 H 0 0 -3.2118 0.2510 -0.6358 H 0 0 -2.7712 2.1928 0.5928 H 0 0 -2.5270 0.8966 1.5530 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 1 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 3 11 1 0 4 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 9 20 1 0 M END > APBD22 > 23 > 3 > 1.42086 > 15.33699 > BEST > 6 > MMFF $$$$ APBD22 SciTegic09011323123D 20 20 0 0 0 0 999 V2000 0.3207 0.5086 0.0557 C 0 0 0.9950 0.2652 -1.1490 C 0 0 0.8454 -0.0139 1.2455 C 0 0 2.1733 -0.4828 -1.1619 C 0 0 2.0239 -0.7618 1.2303 C 0 0 2.6876 -0.9956 0.0274 C 0 0 -0.9584 1.3091 0.0672 C 0 0 -2.1750 0.5216 -0.4262 C 0 0 -2.5265 -0.5595 0.4889 N 0 0 0.6053 0.6578 -2.0849 H 0 0 0.3389 0.1566 2.1922 H 0 0 2.6892 -0.6656 -2.1000 H 0 0 2.4234 -1.1627 2.1574 H 0 0 3.6044 -1.5777 0.0168 H 0 0 -0.8194 2.1908 -0.5720 H 0 0 -1.1460 1.7045 1.0740 H 0 0 -1.9894 0.1029 -1.4213 H 0 0 -3.0300 1.2016 -0.5113 H 0 0 -2.7331 -0.1755 1.4100 H 0 0 -3.3823 -1.0097 0.1673 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 1 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 3 11 1 0 4 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 9 20 1 0 M END > APBD22 > 23 > 4 > 1.4209 > 15.33703 > BEST > 6 > MMFF $$$$ APBD22 SciTegic09011323123D 20 20 0 0 0 0 999 V2000 0.2975 0.4678 0.3009 C 0 0 1.0155 0.8505 -0.8406 C 0 0 0.8035 -0.5592 1.1091 C 0 0 2.2178 0.2202 -1.1647 C 0 0 2.0061 -1.1884 0.7830 C 0 0 2.7128 -0.7986 -0.3530 C 0 0 -1.0072 1.1433 0.6451 C 0 0 -2.1810 0.6805 -0.2218 C 0 0 -2.5268 -0.7137 0.0359 N 0 0 0.6414 1.6430 -1.4839 H 0 0 0.2635 -0.8774 1.9973 H 0 0 2.7676 0.5241 -2.0508 H 0 0 2.3908 -1.9832 1.4154 H 0 0 3.6482 -1.2890 -0.6060 H 0 0 -0.8774 2.2266 0.5234 H 0 0 -1.2395 0.9941 1.7077 H 0 0 -3.0544 1.3051 -0.0033 H 0 0 -1.9500 0.8017 -1.2857 H 0 0 -2.7757 -0.8295 1.0174 H 0 0 -3.3567 -0.9610 -0.5014 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 1 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 3 11 1 0 4 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 9 20 1 0 M END > APBD22 > 23 > 5 > 1.42092 > 15.33705 > BEST > 6 > MMFF $$$$ APBD22 SciTegic09011323123D 20 20 0 0 0 0 999 V2000 0.8471 0.2767 0.2792 C 0 0 1.3756 -0.5991 1.2376 C 0 0 1.6032 0.5690 -0.8640 C 0 0 2.6369 -1.1687 1.0569 C 0 0 2.8643 -0.0019 -1.0430 C 0 0 3.3808 -0.8700 -0.0829 C 0 0 -0.5200 0.8854 0.4710 C 0 0 -1.6713 -0.0929 0.2186 C 0 0 -1.7856 -0.4760 -1.1856 N 0 0 0.8068 -0.8422 2.1317 H 0 0 1.2139 1.2415 -1.6242 H 0 0 3.0385 -1.8457 1.8053 H 0 0 3.4431 0.2303 -1.9323 H 0 0 4.3621 -1.3137 -0.2233 H 0 0 -0.5877 1.2580 1.5015 H 0 0 -0.6314 1.7713 -0.1678 H 0 0 -1.5598 -0.9966 0.8279 H 0 0 -2.6122 0.3808 0.5197 H 0 0 -0.9348 -0.9515 -1.4832 H 0 0 -1.8553 0.3612 -1.7630 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 1 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 3 11 1 0 4 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 9 20 1 0 M END > APBD22 > 23 > 6 > 1.86387 > 15.78 > BEST > 6 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1080 1.0689 -2.4638 N 0 0 -2.0192 0.1928 -2.0479 C 0 0 -1.4129 0.6863 -0.7353 C 0 0 -0.2723 -0.2257 -0.2757 C 0 0 0.3389 0.2685 1.0401 C 0 0 1.4213 -0.6722 1.5835 C 0 0 3 0 0 0 2.6681 -0.6473 0.7169 C 0 0 3.5671 0.1800 0.8029 O 0 0 2.6749 -1.6436 -0.2066 O 0 0 1.8352 -0.2477 2.9240 N 0 0 -3.4671 0.7570 -3.3651 H 0 0 -2.7528 2.0132 -2.6090 H 0 0 -2.4069 -0.8241 -1.9249 H 0 0 -1.2549 0.1662 -2.8322 H 0 0 -1.0341 1.7086 -0.8608 H 0 0 -2.1880 0.7221 0.0408 H 0 0 0.4960 -0.2590 -1.0564 H 0 0 -0.6497 -1.2470 -0.1448 H 0 0 0.7527 1.2740 0.8869 H 0 0 -0.4637 0.3643 1.7831 H 0 0 1.0478 -1.6984 1.6670 H 0 0 1.8951 -2.2382 -0.1910 H 0 0 2.1379 0.7260 2.8990 H 0 0 1.0308 -0.2710 3.5502 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 1 > 0 > -1.83493 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2877 1.2261 -1.0204 N 0 0 -2.5803 0.3362 -1.9330 C 0 0 -1.0639 0.4118 -1.7458 C 0 0 -0.6033 -0.0703 -0.3659 C 0 0 0.9253 -0.0398 -0.2519 C 0 0 1.4362 -0.5748 1.0922 C 0 0 3 0 0 0 2.9549 -0.6065 1.1010 C 0 0 3.6783 0.1951 1.6780 O 0 0 3.4450 -1.6443 0.3721 O 0 0 0.9922 0.2694 2.2018 N 0 0 -4.2857 1.1967 -1.2245 H 0 0 -2.9907 2.1879 -1.1799 H 0 0 -2.8296 0.6116 -2.9637 H 0 0 -2.9261 -0.6911 -1.7758 H 0 0 -0.7204 1.4408 -1.9114 H 0 0 -0.5909 -0.2057 -2.5195 H 0 0 -1.0457 0.5612 0.4124 H 0 0 -0.9613 -1.0933 -0.1983 H 0 0 1.3541 -0.6371 -1.0668 H 0 0 1.2858 0.9858 -0.4096 H 0 0 1.0655 -1.5899 1.2738 H 0 0 2.7676 -2.2214 -0.0407 H 0 0 1.3827 -0.0753 3.0778 H 0 0 1.3419 1.2190 2.0800 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 2 > 0.32434 > -1.51059 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4102 -0.0881 -2.5290 N 0 0 -1.5118 0.7827 -1.7802 C 0 0 -1.0083 0.0722 -0.5238 C 0 0 -0.0712 0.9770 0.2808 C 0 0 0.3928 0.3511 1.6024 C 0 0 1.2855 -0.8876 1.4561 C 0 0 3 0 0 0 2.6349 -0.5242 0.8619 C 0 0 3.5854 -0.0815 1.4948 O 0 0 2.6770 -0.7185 -0.4818 O 0 0 1.5510 -1.4516 2.7831 N 0 0 -1.9128 -0.9303 -2.8156 H 0 0 -2.6968 0.3803 -3.3876 H 0 0 -2.0483 1.6975 -1.5070 H 0 0 -0.6677 1.0679 -2.4178 H 0 0 -1.8601 -0.2201 0.1029 H 0 0 -0.4883 -0.8481 -0.8120 H 0 0 0.7937 1.2600 -0.3297 H 0 0 -0.5992 1.9096 0.5174 H 0 0 0.9310 1.1246 2.1672 H 0 0 -0.4965 0.0979 2.1948 H 0 0 0.8052 -1.6687 0.8596 H 0 0 1.8541 -1.0680 -0.8840 H 0 0 2.0841 -2.3154 2.6869 H 0 0 0.6705 -1.7107 3.2266 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 3 > 0.36953 > -1.4654 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8976 1.3245 -2.4128 N 0 0 -1.9213 0.3352 -1.9698 C 0 0 -1.2379 0.7788 -0.6767 C 0 0 -0.2133 -0.2577 -0.2087 C 0 0 0.4729 0.1858 1.0894 C 0 0 1.4824 -0.8537 1.5980 C 0 0 3 0 0 0 2.7058 -0.9559 0.7052 C 0 0 3.1036 -0.0766 -0.0479 O 0 0 3.3460 -2.1464 0.8494 O 0 0 1.9754 -0.4624 2.9165 N 0 0 -2.4356 2.2234 -2.5467 H 0 0 -3.5894 1.4735 -1.6790 H 0 0 -1.1783 0.1907 -2.7615 H 0 0 -2.4301 -0.6233 -1.8207 H 0 0 -0.7367 1.7424 -0.8330 H 0 0 -1.9899 0.9294 0.1082 H 0 0 -0.7142 -1.2199 -0.0471 H 0 0 0.5327 -0.4106 -0.9970 H 0 0 -0.2999 0.3465 1.8528 H 0 0 0.9650 1.1539 0.9289 H 0 0 0.9882 -1.8305 1.6550 H 0 0 2.9400 -2.7612 1.4970 H 0 0 2.5682 -1.2006 3.2948 H 0 0 1.1922 -0.3714 3.5626 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 4 > 0.6694 > -1.16553 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6539 0.9433 -2.7946 N 0 0 -2.4397 0.7554 -1.5811 C 0 0 -1.6103 0.9623 -0.3121 C 0 0 -0.5115 -0.0887 -0.1213 C 0 0 0.2157 0.1080 1.2152 C 0 0 1.2824 -0.9649 1.4637 C 0 0 3 0 0 0 2.4286 -0.8569 0.4778 C 0 0 2.5752 -1.6194 -0.4703 O 0 0 3.2591 0.1895 0.7155 O 0 0 1.8365 -0.8321 2.8112 N 0 0 -0.9344 0.2247 -2.8566 H 0 0 -2.2539 0.8103 -3.6079 H 0 0 -2.8845 -0.2459 -1.5831 H 0 0 -3.2635 1.4775 -1.5864 H 0 0 -1.1642 1.9649 -0.3207 H 0 0 -2.2905 0.9296 0.5483 H 0 0 0.2095 -0.0243 -0.9432 H 0 0 -0.9546 -1.0913 -0.1526 H 0 0 0.6659 1.1090 1.2347 H 0 0 -0.5252 0.0772 2.0249 H 0 0 0.8436 -1.9651 1.3712 H 0 0 3.0247 0.7196 1.5072 H 0 0 1.0881 -0.9139 3.4984 H 0 0 2.4757 -1.6047 2.9958 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 5 > 1.24622 > -0.58871 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0848 1.0768 -2.4013 N 0 0 -2.0749 0.1430 -1.9172 C 0 0 -1.3523 0.7252 -0.7035 C 0 0 -0.2933 -0.2447 -0.1724 C 0 0 0.4369 0.3402 1.0421 C 0 0 1.4441 -0.6393 1.6555 C 0 0 3 0 0 0 2.6247 -0.8614 0.7335 C 0 0 3.5889 -0.1190 0.6112 O 0 0 2.4648 -2.0046 0.0183 O 0 0 1.9800 -0.0827 2.8988 N 0 0 -2.6395 1.9501 -2.6802 H 0 0 -3.5207 0.6976 -3.2409 H 0 0 -1.3595 -0.0661 -2.7201 H 0 0 -2.5612 -0.8011 -1.6492 H 0 0 -2.0779 0.9448 0.0899 H 0 0 -0.8736 1.6746 -0.9751 H 0 0 0.4244 -0.4646 -0.9710 H 0 0 -0.7709 -1.1916 0.1070 H 0 0 -0.3100 0.6147 1.7988 H 0 0 0.9432 1.2677 0.7431 H 0 0 0.9670 -1.5985 1.8865 H 0 0 3.2146 -2.1578 -0.5955 H 0 0 1.2178 0.0885 3.5537 H 0 0 2.5882 -0.7680 3.3461 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 6 > 1.60486 > -0.23007 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8547 1.2048 -2.3719 N 0 0 -1.8729 0.2354 -1.9003 C 0 0 -1.1984 0.7406 -0.6260 C 0 0 -0.1693 -0.2676 -0.1077 C 0 0 0.5125 0.2404 1.1679 C 0 0 1.4869 -0.7814 1.7649 C 0 0 3 0 0 0 2.7039 -0.9600 0.8815 C 0 0 3.6766 -0.2197 0.8422 O 0 0 2.5675 -2.0589 0.0956 O 0 0 1.9732 -0.3020 3.0597 N 0 0 -2.3919 2.0885 -2.5810 H 0 0 -3.2572 0.8785 -3.2494 H 0 0 -1.1255 0.0656 -2.6831 H 0 0 -2.3768 -0.7177 -1.7074 H 0 0 -1.9554 0.9210 0.1477 H 0 0 -0.7022 1.6995 -0.8221 H 0 0 0.5800 -0.4479 -0.8869 H 0 0 -0.6646 -1.2246 0.0966 H 0 0 -0.2639 0.4772 1.9074 H 0 0 1.0365 1.1792 0.9445 H 0 0 0.9947 -1.7482 1.9197 H 0 0 3.3413 -2.1829 -0.4944 H 0 0 1.1850 -0.1626 3.6909 H 0 0 2.5578 -1.0171 3.4916 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 7 > 1.60486 > -0.23007 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9525 1.3441 -2.3837 N 0 0 -1.7435 0.5804 -2.0987 C 0 0 -1.4088 0.6533 -0.6099 C 0 0 -0.1460 -0.1497 -0.2866 C 0 0 0.1935 -0.0737 1.2064 C 0 0 1.4044 -0.9353 1.5824 C 0 0 3 0 0 0 2.6827 -0.3682 1.0014 C 0 0 3.3314 0.5593 1.4647 O 0 0 3.0159 -1.0158 -0.1447 O 0 0 1.5712 -0.9447 3.0367 N 0 0 -2.8085 2.3214 -2.1326 H 0 0 -3.1324 1.3304 -3.3867 H 0 0 -0.9143 0.9785 -2.6938 H 0 0 -1.9003 -0.4611 -2.3994 H 0 0 -2.2498 0.2652 -0.0214 H 0 0 -1.2617 1.6992 -0.3121 H 0 0 0.6884 0.2395 -0.8811 H 0 0 -0.2931 -1.1969 -0.5771 H 0 0 -0.6815 -0.4067 1.7801 H 0 0 0.3737 0.9744 1.4799 H 0 0 1.2691 -1.9693 1.2455 H 0 0 3.8355 -0.6528 -0.5429 H 0 0 0.7294 -1.3163 3.4753 H 0 0 2.3264 -1.5811 3.2902 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 8 > 1.60504 > -0.22989 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0203 1.8457 -2.2353 N 0 0 -1.9674 0.9290 -1.6125 C 0 0 -1.2805 -0.3313 -1.0833 C 0 0 -0.2818 -0.0442 0.0438 C 0 0 0.3303 -1.3459 0.5816 C 0 0 1.3572 -1.1499 1.7068 C 0 0 3 0 0 0 2.5605 -0.3481 1.2511 C 0 0 2.9029 0.7473 1.6730 O 0 0 3.2491 -1.0251 0.2952 O 0 0 0.7654 -0.4732 2.8600 N 0 0 -0.5539 1.3809 -3.0132 H 0 0 -1.5260 2.6352 -2.6346 H 0 0 -2.7244 0.6430 -2.3511 H 0 0 -2.4847 1.4443 -0.7961 H 0 0 -0.7712 -0.8489 -1.9060 H 0 0 -2.0543 -1.0152 -0.7127 H 0 0 -0.7959 0.4908 0.8506 H 0 0 0.5146 0.6110 -0.3262 H 0 0 0.8047 -1.8827 -0.2499 H 0 0 -0.4764 -1.9954 0.9462 H 0 0 1.7208 -2.1286 2.0420 H 0 0 4.0363 -0.5250 -0.0088 H 0 0 -0.0385 -1.0043 3.1924 H 0 0 1.4343 -0.4583 3.6292 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 9 > 1.77401 > -0.06092 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5517 1.8348 -2.0679 N 0 0 -2.3392 0.8263 -1.3694 C 0 0 -1.4932 -0.3832 -0.9671 C 0 0 -0.3924 -0.0389 0.0429 C 0 0 0.3792 -1.2973 0.4661 C 0 0 1.5143 -1.0422 1.4687 C 0 0 3 0 0 0 2.5906 -0.1400 0.8982 C 0 0 2.8941 0.9723 1.3053 O 0 0 3.2133 -0.7447 -0.1472 O 0 0 1.0140 -0.4363 2.7018 N 0 0 -1.1465 1.4301 -2.9110 H 0 0 -2.1643 2.5881 -2.3773 H 0 0 -3.1534 0.4944 -2.0229 H 0 0 -2.7952 1.2762 -0.4810 H 0 0 -1.0464 -0.8367 -1.8610 H 0 0 -2.1586 -1.1384 -0.5306 H 0 0 -0.8466 0.4361 0.9201 H 0 0 0.3004 0.6862 -0.3985 H 0 0 0.7913 -1.7770 -0.4309 H 0 0 -0.3253 -2.0173 0.9032 H 0 0 1.9884 -1.9955 1.7317 H 0 0 3.9193 -0.1791 -0.5266 H 0 0 0.2976 -1.0351 3.1105 H 0 0 1.7663 -0.3839 3.3878 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 10 > 1.77425 > -0.06068 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0085 1.0925 -2.3077 N 0 0 -2.0602 1.2170 -1.2062 C 0 0 -1.2233 -0.0530 -1.0553 C 0 0 -0.2264 0.0753 0.1001 C 0 0 0.6117 -1.2017 0.2522 C 0 0 1.6525 -1.1501 1.3805 C 0 0 3 0 0 0 2.6879 -0.0662 1.1546 C 0 0 2.8724 0.9171 1.8576 O 0 0 3.4257 -0.3367 0.0460 O 0 0 1.0232 -0.9196 2.6800 N 0 0 -3.6129 0.2872 -2.1483 H 0 0 -2.5041 0.8957 -3.1715 H 0 0 -2.6136 1.4188 -0.2827 H 0 0 -1.4111 2.0793 -1.3926 H 0 0 -0.6788 -0.2517 -1.9870 H 0 0 -1.8814 -0.9126 -0.8761 H 0 0 -0.7750 0.2781 1.0272 H 0 0 0.4301 0.9337 -0.0839 H 0 0 1.1207 -1.4057 -0.6985 H 0 0 -0.0617 -2.0510 0.4284 H 0 0 2.1833 -2.1084 1.4299 H 0 0 4.1065 0.3510 -0.1147 H 0 0 0.3310 -1.6462 2.8584 H 0 0 1.7209 -1.0040 3.4185 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 11 > 1.79437 > -0.04056 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8304 1.2451 -2.4238 N 0 0 -1.7113 1.3876 -1.4988 C 0 0 -1.2740 0.0290 -0.9519 C 0 0 -0.0996 0.1755 0.0201 C 0 0 0.3378 -1.1895 0.5691 C 0 0 1.5221 -1.1338 1.5453 C 0 0 3 0 0 0 2.7768 -0.5868 0.8935 C 0 0 3.3590 0.4451 1.1958 O 0 0 3.2038 -1.4203 -0.0910 O 0 0 1.2151 -0.3088 2.7128 N 0 0 -3.6082 0.7868 -1.9502 H 0 0 -2.5646 0.6244 -3.1876 H 0 0 -2.0112 2.0484 -0.6783 H 0 0 -0.8791 1.8723 -2.0207 H 0 0 -0.9822 -0.6285 -1.7806 H 0 0 -2.1153 -0.4529 -0.4379 H 0 0 -0.3952 0.8356 0.8439 H 0 0 0.7388 0.6563 -0.4973 H 0 0 0.5960 -1.8430 -0.2740 H 0 0 -0.5161 -1.6613 1.0731 H 0 0 1.7493 -2.1463 1.9001 H 0 0 4.0201 -1.0873 -0.5210 H 0 0 0.3816 -0.6689 3.1761 H 0 0 1.9718 -0.3808 3.3921 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 12 > 1.79445 > -0.04048 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1585 1.3895 -2.4162 N 0 0 -2.6504 0.4597 -1.4146 C 0 0 -1.1769 0.7429 -1.1267 C 0 0 -0.6254 -0.2172 -0.0690 C 0 0 0.8517 0.0681 0.2228 C 0 0 1.4850 -0.9325 1.1995 C 0 0 3 0 0 0 2.9700 -0.6554 1.3305 C 0 0 3.5276 -0.1262 2.2812 O 0 0 3.6302 -1.0779 0.2202 O 0 0 0.8983 -0.8332 2.5354 N 0 0 -2.6348 1.2799 -3.2837 H 0 0 -4.1259 1.1551 -2.6350 H 0 0 -2.7756 -0.5670 -1.7757 H 0 0 -3.2406 0.5655 -0.4980 H 0 0 -1.0585 1.7768 -0.7785 H 0 0 -0.5922 0.6440 -2.0501 H 0 0 -0.7369 -1.2505 -0.4188 H 0 0 -1.2178 -0.1172 0.8475 H 0 0 0.9587 1.0898 0.6117 H 0 0 1.4080 0.0481 -0.7236 H 0 0 1.3580 -1.9609 0.8414 H 0 0 4.5937 -0.9050 0.2821 H 0 0 -0.0917 -1.0705 2.4976 H 0 0 1.3268 -1.5260 3.1488 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 13 > 1.86212 > 0.02719 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.3190 1.1399 -2.4555 N 0 0 -2.7726 0.5085 -1.2602 C 0 0 -1.2492 0.6233 -1.2484 C 0 0 -0.6552 -0.0271 0.0042 C 0 0 0.8726 0.0911 0.0196 C 0 0 1.5286 -0.6387 1.2001 C 0 0 3 0 0 0 3.0381 -0.5807 1.0682 C 0 0 3.7968 0.1192 1.7236 O 0 0 3.4614 -1.4298 0.0951 O 0 0 1.1739 -0.0283 2.4809 N 0 0 -2.9567 0.6737 -3.2863 H 0 0 -4.3298 1.0111 -2.4736 H 0 0 -3.0736 -0.5446 -1.2360 H 0 0 -3.1942 0.9965 -0.3749 H 0 0 -0.9560 1.6802 -1.2850 H 0 0 -0.8331 0.1415 -2.1423 H 0 0 -0.9412 -1.0853 0.0376 H 0 0 -1.0803 0.4542 0.8921 H 0 0 1.1591 1.1514 0.0289 H 0 0 1.2671 -0.3176 -0.9199 H 0 0 1.2267 -1.6923 1.2237 H 0 0 4.4365 -1.4065 -0.0091 H 0 0 0.1691 -0.1007 2.6326 H 0 0 1.6080 -0.5521 3.2405 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 14 > 1.86224 > 0.02731 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3179 1.6091 -1.0811 N 0 0 -1.3712 0.8742 -1.9114 C 0 0 -0.2511 0.2426 -1.0801 C 0 0 -0.7626 -0.8038 -0.0869 C 0 0 0.3398 -1.6593 0.5582 C 0 0 1.3282 -0.9560 1.5028 C 0 0 3 0 0 0 2.3606 -0.1003 0.7895 C 0 0 2.4791 1.1131 0.9033 O 0 0 3.1910 -0.8424 0.0101 O 0 0 0.6387 -0.1251 2.4890 N 0 0 -3.0028 2.0718 -1.6772 H 0 0 -1.8300 2.3486 -0.5773 H 0 0 -1.9068 0.0988 -2.4696 H 0 0 -0.9319 1.5601 -2.6442 H 0 0 0.4648 -0.2252 -1.7666 H 0 0 0.2830 1.0363 -0.5482 H 0 0 -1.4376 -1.4880 -0.6173 H 0 0 -1.3671 -0.3236 0.6910 H 0 0 0.8864 -2.1777 -0.2389 H 0 0 -0.1651 -2.4472 1.1342 H 0 0 1.8881 -1.7207 2.0563 H 0 0 3.0297 -1.8096 0.0253 H 0 0 1.3078 0.2174 3.1777 H 0 0 -0.0340 -0.6924 3.0034 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 15 > 1.9217 > 0.08677 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 -3.1926 1.2590 -2.4314 N 0 0 -2.6893 0.4779 -1.3076 C 0 0 -1.1747 0.6369 -1.1868 C 0 0 -0.6237 -0.1837 -0.0177 C 0 0 0.8957 -0.0252 0.1047 C 0 0 1.4997 -0.8848 1.2229 C 0 0 1 0 0 0 3.0099 -0.7499 1.2329 C 0 0 3.6770 -0.1499 2.0635 O 0 0 3.5517 -1.4005 0.1701 O 0 0 0.9963 -0.4794 2.5349 N 0 0 -4.2084 1.1851 -2.4662 H 0 0 -2.9828 2.2456 -2.2853 H 0 0 -2.9466 -0.5754 -1.4618 H 0 0 -3.1801 0.8101 -0.3862 H 0 0 -0.9215 1.6947 -1.0409 H 0 0 -0.6927 0.3151 -2.1187 H 0 0 -0.8701 -1.2422 -0.1651 H 0 0 -1.1120 0.1376 0.9098 H 0 0 1.1442 1.0322 0.2681 H 0 0 1.3587 -0.2986 -0.8523 H 0 0 1.2509 -1.9419 1.0754 H 0 0 4.5296 -1.3252 0.1573 H 0 0 1.4455 -1.0310 3.2647 H 0 0 1.2363 0.4945 2.7157 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 16 > 1.96473 > 0.1298 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5017 -0.2833 -2.2340 N 0 0 -1.8004 0.9801 -2.0413 C 0 0 -1.2662 1.1264 -0.6154 C 0 0 -0.2068 0.0777 -0.2597 C 0 0 0.3524 0.3121 1.1490 C 0 0 1.3504 -0.7700 1.5771 C 0 0 3 0 0 0 2.6329 -0.6813 0.7767 C 0 0 3.5560 0.0936 0.9846 O 0 0 2.6215 -1.5746 -0.2460 O 0 0 1.7161 -0.5767 2.9813 N 0 0 -3.2871 -0.3418 -1.5872 H 0 0 -2.8999 -0.3099 -3.1717 H 0 0 -2.4882 1.8057 -2.2544 H 0 0 -0.9754 1.0476 -2.7587 H 0 0 -2.0971 1.0702 0.0992 H 0 0 -0.8299 2.1278 -0.5122 H 0 0 0.6036 0.1236 -0.9961 H 0 0 -0.6409 -0.9274 -0.3133 H 0 0 -0.4862 0.3338 1.8575 H 0 0 0.8267 1.3018 1.1862 H 0 0 0.9140 -1.7696 1.4706 H 0 0 3.4399 -1.5223 -0.7842 H 0 0 0.8799 -0.6245 3.5623 H 0 0 2.3166 -1.3420 3.2867 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 17 > 1.99512 > 0.16019 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5355 2.0343 -2.1544 N 0 0 -1.8081 0.8436 -1.3566 C 0 0 -0.5169 0.2608 -0.7787 C 0 0 -0.8041 -0.9810 0.0660 C 0 0 0.4469 -1.7615 0.4987 C 0 0 1.4100 -1.0790 1.4839 C 0 0 3 0 0 0 2.2621 0.0123 0.8594 C 0 0 2.2342 1.1978 1.1646 O 0 0 3.1129 -0.4769 -0.0812 O 0 0 0.7014 -0.5144 2.6317 N 0 0 -0.8841 1.8015 -2.9033 H 0 0 -1.0612 2.7293 -1.5787 H 0 0 -2.3105 0.1025 -1.9878 H 0 0 -2.4996 1.1075 -0.5491 H 0 0 -0.0297 1.0236 -0.1636 H 0 0 0.1703 0.0027 -1.5937 H 0 0 -1.4019 -0.7035 0.9422 H 0 0 -1.4287 -1.6668 -0.5214 H 0 0 0.0954 -2.6900 0.9696 H 0 0 0.9896 -2.0719 -0.4024 H 0 0 2.1071 -1.8331 1.8711 H 0 0 3.0781 -1.4475 -0.2160 H 0 0 1.3746 -0.1922 3.3262 H 0 0 0.1508 -1.2423 3.0854 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 18 > 2.00298 > 0.16805 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1984 1.8861 -1.4302 N 0 0 -1.8089 0.6060 -2.0089 C 0 0 -1.4282 -0.4237 -0.9430 C 0 0 -0.1646 -0.0536 -0.1579 C 0 0 0.2247 -1.1741 0.8178 C 0 0 1.4907 -0.8919 1.6403 C 0 0 3 0 0 0 2.7170 -0.7282 0.7643 C 0 0 3.3845 0.2881 0.6354 O 0 0 3.0061 -1.8936 0.1283 O 0 0 1.3441 0.3141 2.4539 N 0 0 -1.4013 2.3100 -0.9581 H 0 0 -2.4557 2.5290 -2.1782 H 0 0 -0.9757 0.7558 -2.7044 H 0 0 -2.6523 0.2175 -2.5901 H 0 0 -1.2697 -1.3878 -1.4424 H 0 0 -2.2661 -0.5644 -0.2485 H 0 0 -0.3335 0.8754 0.3972 H 0 0 0.6557 0.1299 -0.8615 H 0 0 0.3640 -2.1036 0.2511 H 0 0 -0.6127 -1.3554 1.5045 H 0 0 1.6790 -1.7330 2.3184 H 0 0 3.8014 -1.8102 -0.4399 H 0 0 0.5313 0.2194 3.0616 H 0 0 2.1502 0.4120 3.0702 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 19 > 2.02452 > 0.18959 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4142 -0.0676 -2.4560 N 0 0 -1.4059 0.6280 -1.6633 C 0 0 -1.6590 0.4016 -0.1734 C 0 0 -0.7007 1.1855 0.7291 C 0 0 0.7904 0.8699 0.5525 C 0 0 1.1834 -0.6054 0.7342 C 0 0 3 0 0 0 2.6751 -0.8066 0.5214 C 0 0 3.4773 0.0834 0.2706 O 0 0 3.0358 -2.1151 0.6102 O 0 0 0.8755 -1.0964 2.0749 N 0 0 -2.3652 -1.0687 -2.2711 H 0 0 -2.2056 0.0506 -3.4466 H 0 0 -1.4460 1.6977 -1.8943 H 0 0 -0.4161 0.2591 -1.9498 H 0 0 -1.6033 -0.6681 0.0612 H 0 0 -2.6826 0.7153 0.0707 H 0 0 -0.9875 1.0153 1.7738 H 0 0 -0.8465 2.2584 0.5500 H 0 0 1.3532 1.4897 1.2642 H 0 0 1.1132 1.2084 -0.4404 H 0 0 0.6710 -1.2173 -0.0164 H 0 0 2.2962 -2.7267 0.8146 H 0 0 -0.1313 -1.0698 2.2290 H 0 0 1.2818 -0.4740 2.7730 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 20 > 2.14976 > 0.31483 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1964 1.1630 -2.5873 N 0 0 -1.0521 0.8752 -1.7289 C 0 0 -1.5292 0.4575 -0.3382 C 0 0 -0.3823 0.2455 0.6579 C 0 0 0.4924 -0.9727 0.3220 C 0 0 1.6420 -1.2482 1.3091 C 0 0 3 0 0 0 2.7675 -0.2330 1.2077 C 0 0 2.7426 0.7855 0.5296 O 0 0 3.8554 -0.5936 1.9400 O 0 0 1.1808 -1.2806 2.6933 N 0 0 -1.8666 1.3916 -3.5241 H 0 0 -2.7724 0.3276 -2.6829 H 0 0 -0.4246 1.7699 -1.6595 H 0 0 -0.4567 0.0821 -2.1911 H 0 0 -2.1872 1.2382 0.0655 H 0 0 -2.1311 -0.4577 -0.4044 H 0 0 -0.8289 0.1101 1.6501 H 0 0 0.2241 1.1560 0.7078 H 0 0 0.9195 -0.8542 -0.6805 H 0 0 -0.1531 -1.8602 0.2835 H 0 0 2.0682 -2.2237 1.0420 H 0 0 3.7704 -1.4452 2.4186 H 0 0 0.4147 -1.9471 2.7823 H 0 0 1.9221 -1.6210 3.3036 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 21 > 2.25815 > 0.42322 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4848 0.5914 -2.7227 N 0 0 -2.2536 0.5186 -1.4861 C 0 0 -1.4177 0.8850 -0.2580 C 0 0 -0.2907 -0.1115 0.0342 C 0 0 0.4449 0.2501 1.3308 C 0 0 1.5271 -0.7707 1.7014 C 0 0 3 0 0 0 2.6892 -0.7142 0.7319 C 0 0 3.6009 0.1007 0.7521 O 0 0 2.5778 -1.6898 -0.2060 O 0 0 2.0682 -0.4583 3.0252 N 0 0 -0.7460 -0.1100 -2.7137 H 0 0 -2.0885 0.3529 -3.5086 H 0 0 -2.6715 -0.4878 -1.3724 H 0 0 -3.0962 1.2145 -1.5605 H 0 0 -2.0888 0.9313 0.6088 H 0 0 -0.9975 1.8910 -0.3827 H 0 0 0.4193 -0.1197 -0.7993 H 0 0 -0.7084 -1.1218 0.1197 H 0 0 -0.2906 0.3105 2.1439 H 0 0 0.8861 1.2501 1.2251 H 0 0 1.1150 -1.7857 1.7296 H 0 0 3.3154 -1.6595 -0.8520 H 0 0 1.3182 -0.4797 3.7152 H 0 0 2.7293 -1.1827 3.3041 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 22 > 2.26001 > 0.42508 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5703 0.7498 -2.7799 N 0 0 -2.3667 0.3903 -1.6129 C 0 0 -1.6441 0.6941 -0.2988 C 0 0 -0.3934 -0.1632 -0.0763 C 0 0 0.2317 0.1170 1.2962 C 0 0 1.4354 -0.7847 1.5939 C 0 0 3 0 0 0 2.6123 -0.4405 0.7052 C 0 0 3.3968 0.4815 0.8792 O 0 0 2.6763 -1.2880 -0.3538 O 0 0 1.8765 -0.5795 2.9745 N 0 0 -0.7358 0.1670 -2.8232 H 0 0 -2.1007 0.5438 -3.6256 H 0 0 -2.6319 -0.6716 -1.6621 H 0 0 -3.3014 0.9610 -1.6421 H 0 0 -2.3481 0.5210 0.5247 H 0 0 -1.3742 1.7571 -0.2618 H 0 0 0.3407 0.0445 -0.8618 H 0 0 -0.6598 -1.2245 -0.1480 H 0 0 -0.5354 -0.0361 2.0668 H 0 0 0.5270 1.1736 1.3460 H 0 0 1.1728 -1.8415 1.4707 H 0 0 3.4255 -1.0713 -0.9487 H 0 0 1.1121 -0.7950 3.6136 H 0 0 2.6238 -1.2368 3.1961 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 23 > 2.26014 > 0.42521 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2577 1.1716 -0.9651 N 0 0 -2.4652 0.4269 -1.9359 C 0 0 -0.9664 0.5222 -1.6452 C 0 0 -0.5701 -0.1183 -0.3101 C 0 0 0.9467 -0.0551 -0.0966 C 0 0 1.4143 -0.7739 1.1766 C 0 0 3 0 0 0 2.9293 -0.7793 1.2381 C 0 0 3.6280 -0.0819 1.9594 O 0 0 3.4356 -1.6830 0.3583 O 0 0 0.9264 -0.1112 2.3855 N 0 0 -2.9870 2.1540 -0.9829 H 0 0 -4.2401 1.1399 -1.2341 H 0 0 -2.6634 0.8244 -2.9374 H 0 0 -2.7814 -0.6218 -1.9313 H 0 0 -0.6518 1.5735 -1.6584 H 0 0 -0.4263 0.0224 -2.4589 H 0 0 -0.8980 -1.1646 -0.2957 H 0 0 -1.0829 0.3965 0.5094 H 0 0 1.2712 0.9941 -0.0750 H 0 0 1.4440 -0.5046 -0.9662 H 0 0 1.0663 -1.8135 1.1877 H 0 0 4.4161 -1.7011 0.3794 H 0 0 -0.0917 -0.1386 2.4089 H 0 0 1.2371 -0.6286 3.2074 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 24 > 2.27358 > 0.43865 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0566 1.4537 -0.9822 N 0 0 -2.4980 0.3784 -1.7927 C 0 0 -0.9813 0.2655 -1.6277 C 0 0 -0.5573 -0.1149 -0.2046 C 0 0 0.9636 -0.2822 -0.1075 C 0 0 1.4370 -0.7630 1.2714 C 0 0 3 0 0 0 2.9279 -1.0371 1.2377 C 0 0 3.8051 -0.3362 1.7217 O 0 0 3.1810 -2.1967 0.5756 O 0 0 1.1961 0.2397 2.3084 N 0 0 -2.6357 2.3414 -1.2530 H 0 0 -4.0539 1.5388 -1.1736 H 0 0 -2.7322 0.5677 -2.8461 H 0 0 -2.9759 -0.5675 -1.5160 H 0 0 -0.5050 1.2116 -1.9145 H 0 0 -0.6153 -0.4955 -2.3282 H 0 0 -1.0470 -1.0528 0.0838 H 0 0 -0.8922 0.6576 0.4958 H 0 0 1.4545 0.6669 -0.3621 H 0 0 1.2885 -1.0017 -0.8704 H 0 0 0.9244 -1.6884 1.5591 H 0 0 4.1415 -2.3925 0.5390 H 0 0 0.1959 0.4095 2.4007 H 0 0 1.5007 -0.1233 3.2114 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 25 > 2.27376 > 0.43883 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7384 -0.1547 -2.3506 N 0 0 -1.6146 0.6900 -1.9636 C 0 0 -1.0867 0.2752 -0.5903 C 0 0 0.1009 1.1458 -0.1718 C 0 0 0.6022 0.8554 1.2491 C 0 0 1.1539 -0.5586 1.4682 C 0 0 3 0 0 0 2.4133 -0.7875 0.6593 C 0 0 3.5431 -0.4437 0.9772 O 0 0 2.1237 -1.4153 -0.5094 O 0 0 1.5199 -0.7270 2.8767 N 0 0 -3.4929 -0.0541 -1.6728 H 0 0 -3.1112 0.1667 -3.2430 H 0 0 -1.9373 1.7368 -1.9459 H 0 0 -0.8230 0.5970 -2.7148 H 0 0 -0.7870 -0.7785 -0.6230 H 0 0 -1.8851 0.3630 0.1572 H 0 0 -0.2001 2.2004 -0.2132 H 0 0 0.9196 1.0316 -0.8915 H 0 0 -0.2226 1.0400 1.9502 H 0 0 1.3805 1.5938 1.4854 H 0 0 0.4114 -1.3248 1.2244 H 0 0 2.9266 -1.5593 -1.0542 H 0 0 0.6992 -0.5790 3.4630 H 0 0 1.8144 -1.6893 3.0405 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 26 > 2.28119 > 0.44626 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8064 0.6258 -2.3981 N 0 0 -1.5608 0.2123 -1.7604 C 0 0 -1.2982 1.0604 -0.5163 C 0 0 0.0410 0.7463 0.1611 C 0 0 0.0946 -0.6602 0.7754 C 0 0 1.3879 -0.9675 1.5467 C 0 0 3 0 0 0 2.6145 -0.8949 0.6588 C 0 0 3.5411 -0.1045 0.7671 O 0 0 2.5682 -1.8601 -0.2965 O 0 0 1.5770 -0.0463 2.6663 N 0 0 -2.7385 1.6019 -2.6837 H 0 0 -2.9430 0.0874 -3.2526 H 0 0 -0.7358 0.3183 -2.4731 H 0 0 -1.6431 -0.8462 -1.4966 H 0 0 -2.1137 0.9299 0.2064 H 0 0 -1.2935 2.1218 -0.7968 H 0 0 0.2011 1.4958 0.9451 H 0 0 0.8516 0.8710 -0.5665 H 0 0 -0.0243 -1.4069 -0.0182 H 0 0 -0.7613 -0.7879 1.4510 H 0 0 1.3350 -1.9841 1.9547 H 0 0 3.3577 -1.8343 -0.8781 H 0 0 0.7678 -0.0892 3.2845 H 0 0 2.3771 -0.3438 3.2237 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 27 > 2.29997 > 0.46504 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1815 1.0133 -2.6823 N 0 0 -1.0419 0.7191 -1.8197 C 0 0 -1.5084 0.5239 -0.3773 C 0 0 -0.3552 0.3039 0.6091 C 0 0 0.3929 -1.0180 0.3825 C 0 0 1.4912 -1.3113 1.4168 C 0 0 3 0 0 0 2.5776 -0.2540 1.4129 C 0 0 2.8591 0.4987 2.3344 O 0 0 3.2378 -0.2545 0.2252 O 0 0 0.9443 -1.4016 2.7699 N 0 0 -2.6338 1.8726 -2.3725 H 0 0 -1.8505 1.1909 -3.6297 H 0 0 -0.3212 1.5419 -1.8775 H 0 0 -0.5510 -0.1845 -2.1929 H 0 0 -2.2064 -0.3208 -0.3192 H 0 0 -2.0638 1.4137 -0.0532 H 0 0 -0.7757 0.3191 1.6214 H 0 0 0.3420 1.1474 0.5430 H 0 0 0.8463 -1.0113 -0.6155 H 0 0 -0.3306 -1.8437 0.3880 H 0 0 1.9645 -2.2723 1.1820 H 0 0 3.9501 0.4197 0.2047 H 0 0 0.2202 -2.1183 2.7986 H 0 0 1.6727 -1.7069 3.4144 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 28 > 2.29999 > 0.46506 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6725 0.6700 -2.8174 N 0 0 -2.4682 0.5142 -1.6059 C 0 0 -1.6706 0.8637 -0.3482 C 0 0 -0.4846 -0.0767 -0.1072 C 0 0 0.2418 0.2723 1.1975 C 0 0 1.3826 -0.7009 1.5179 C 0 0 3 0 0 0 2.5336 -0.5448 0.5459 C 0 0 3.4045 0.3123 0.5989 O 0 0 2.4632 -1.4807 -0.4353 O 0 0 1.9229 -0.4333 2.8526 N 0 0 -2.2591 0.4959 -3.6323 H 0 0 -1.3520 1.6343 -2.8956 H 0 0 -2.8325 -0.5169 -1.5437 H 0 0 -3.3450 1.1681 -1.6691 H 0 0 -2.3487 0.8162 0.5129 H 0 0 -1.3140 1.8996 -0.4107 H 0 0 -0.8428 -1.1122 -0.0613 H 0 0 0.2145 -0.0096 -0.9477 H 0 0 0.6260 1.2987 1.1297 H 0 0 -0.4874 0.2581 2.0182 H 0 0 1.0304 -1.7383 1.5015 H 0 0 3.1941 -1.3856 -1.0825 H 0 0 2.2095 0.5433 2.9191 H 0 0 1.1856 -0.5525 3.5466 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 29 > 2.3717 > 0.53677 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6280 1.5994 -2.1164 N 0 0 -1.3990 1.2097 -1.4334 C 0 0 -1.4316 -0.2817 -1.1015 C 0 0 -0.1286 -0.7910 -0.4752 C 0 0 0.1595 -0.1849 0.9039 C 0 0 1.3521 -0.8503 1.6019 C 0 0 3 0 0 0 2.6514 -0.5248 0.8953 C 0 0 3.3017 0.5026 1.0265 O 0 0 3.0022 -1.5301 0.0525 O 0 0 1.4744 -0.3372 2.9674 N 0 0 -3.4281 1.4226 -1.5102 H 0 0 -2.6155 2.6041 -2.2872 H 0 0 -1.2971 1.8080 -0.5227 H 0 0 -0.5445 1.4338 -2.0806 H 0 0 -1.6117 -0.8533 -2.0213 H 0 0 -2.2699 -0.4985 -0.4274 H 0 0 0.7029 -0.5851 -1.1591 H 0 0 -0.2000 -1.8815 -0.3798 H 0 0 -0.7361 -0.2968 1.5290 H 0 0 0.3457 0.8912 0.7991 H 0 0 1.2199 -1.9369 1.6547 H 0 0 3.8352 -1.3305 -0.4255 H 0 0 0.6170 -0.5307 3.4836 H 0 0 2.2170 -0.8372 3.4554 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 30 > 2.40728 > 0.57235 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2662 -0.1044 -2.0287 N 0 0 -2.4643 0.8373 -1.2564 C 0 0 -1.0926 0.2380 -0.9465 C 0 0 -0.2334 1.2169 -0.1427 C 0 0 1.1988 0.7207 0.0926 C 0 0 1.3311 -0.5985 0.8673 C 0 0 3 0 0 0 2.7974 -0.9535 1.0273 C 0 0 3.4525 -0.8839 2.0574 O 0 0 3.3146 -1.3742 -0.1571 O 0 0 0.7542 -0.4987 2.2072 N 0 0 -3.4037 -0.9597 -1.4917 H 0 0 -4.1938 0.2886 -2.1824 H 0 0 -2.9886 1.0838 -0.3266 H 0 0 -2.3505 1.7628 -1.8310 H 0 0 -0.5791 -0.0168 -1.8821 H 0 0 -1.2234 -0.6933 -0.3830 H 0 0 -0.7191 1.4396 0.8143 H 0 0 -0.1748 2.1693 -0.6849 H 0 0 1.7532 1.5098 0.6192 H 0 0 1.6930 0.6175 -0.8826 H 0 0 0.8430 -1.4243 0.3384 H 0 0 4.2636 -1.6092 -0.0765 H 0 0 -0.2464 -0.3188 2.1396 H 0 0 0.8435 -1.3952 2.6849 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 31 > 2.41811 > 0.58318 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1061 -0.0726 -1.8727 N 0 0 -2.5429 1.2060 -1.4562 C 0 0 -1.0235 1.1451 -1.2859 C 0 0 -0.5724 0.2313 -0.1412 C 0 0 0.9480 0.2934 0.0471 C 0 0 1.4714 -0.6830 1.1095 C 0 0 3 0 0 0 2.9870 -0.6489 1.1386 C 0 0 3.6839 -0.1165 1.9905 O 0 0 3.4960 -1.3019 0.0608 O 0 0 0.9966 -0.3349 2.4482 N 0 0 -2.9712 -0.7664 -1.1389 H 0 0 -4.1145 0.0247 -1.9850 H 0 0 -3.0155 1.5285 -0.5219 H 0 0 -2.7833 1.9555 -2.2182 H 0 0 -0.6604 2.1629 -1.0952 H 0 0 -0.5593 0.8178 -2.2249 H 0 0 -0.8650 -0.8041 -0.3488 H 0 0 -1.0795 0.5372 0.7807 H 0 0 1.2453 1.3194 0.3031 H 0 0 1.4308 0.0724 -0.9139 H 0 0 1.1553 -1.7087 0.8863 H 0 0 4.4768 -1.2897 0.0581 H 0 0 -0.0192 -0.4028 2.4841 H 0 0 1.3447 -1.0169 3.1217 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 32 > 2.49695 > 0.66202 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8834 0.0713 -2.2266 N 0 0 -2.5943 1.1765 -1.3208 C 0 0 -1.1106 1.2565 -0.9556 C 0 0 -0.6180 0.0608 -0.1329 C 0 0 0.8443 0.2469 0.2890 C 0 0 1.4251 -0.9666 1.0282 C 0 0 3 0 0 0 2.9035 -0.7526 1.2877 C 0 0 3.4179 -0.4710 2.3606 O 0 0 3.6136 -0.9129 0.1401 O 0 0 0.7758 -1.1764 2.3217 N 0 0 -2.6987 -0.8159 -1.7611 H 0 0 -3.8783 0.0699 -2.4487 H 0 0 -3.2020 1.0770 -0.4146 H 0 0 -2.8891 2.1115 -1.8095 H 0 0 -0.9499 2.1768 -0.3800 H 0 0 -0.5097 1.3494 -1.8691 H 0 0 -0.7064 -0.8610 -0.7188 H 0 0 -1.2549 -0.0501 0.7518 H 0 0 0.9350 1.1447 0.9153 H 0 0 1.4465 0.4447 -0.6074 H 0 0 1.3099 -1.8789 0.4313 H 0 0 4.5741 -0.7758 0.2844 H 0 0 -0.2127 -1.3809 2.1841 H 0 0 1.1703 -2.0020 2.7717 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 33 > 2.49708 > 0.66215 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1959 1.7375 -0.7631 N 0 0 -2.1809 0.3225 -1.1123 C 0 0 -0.8099 -0.1280 -1.6208 C 0 0 0.3530 0.0603 -0.6371 C 0 0 0.1909 -0.7548 0.6541 C 0 0 1.4005 -0.6929 1.6002 C 0 0 3 0 0 0 2.6503 -1.2807 0.9751 C 0 0 3.6850 -0.6800 0.7227 O 0 0 2.4846 -2.6082 0.7375 O 0 0 1.6930 0.6812 2.0058 N 0 0 -1.9469 2.2950 -1.5791 H 0 0 -3.1428 2.0128 -0.5058 H 0 0 -2.9265 0.1427 -1.8951 H 0 0 -2.4835 -0.2700 -0.2433 H 0 0 -0.5729 0.4186 -2.5428 H 0 0 -0.8723 -1.1871 -1.9005 H 0 0 0.4682 1.1244 -0.4019 H 0 0 1.2730 -0.2464 -1.1491 H 0 0 -0.0073 -1.8012 0.3898 H 0 0 -0.6920 -0.4004 1.2001 H 0 0 1.1828 -1.2713 2.5061 H 0 0 3.2864 -3.0093 0.3395 H 0 0 0.8684 1.0917 2.4421 H 0 0 2.4217 0.6804 2.7188 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 34 > 2.49842 > 0.66349 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8079 1.2201 -0.6726 N 0 0 -2.2161 0.1992 -1.5282 C 0 0 -0.7431 0.4855 -1.8274 C 0 0 0.1750 0.5690 -0.6004 C 0 0 0.2444 -0.7437 0.1935 C 0 0 1.2556 -0.7335 1.3506 C 0 0 3 0 0 0 2.6805 -0.5472 0.8677 C 0 0 3.4155 0.3951 1.1265 O 0 0 3.0647 -1.6008 0.1005 O 0 0 0.9556 0.3245 2.3144 N 0 0 -2.7340 2.1310 -1.1236 H 0 0 -3.8039 1.0344 -0.5629 H 0 0 -2.7700 0.1641 -2.4732 H 0 0 -2.3301 -0.7817 -1.0565 H 0 0 -0.6674 1.4314 -2.3792 H 0 0 -0.3665 -0.2933 -2.5022 H 0 0 -0.1519 1.3886 0.0494 H 0 0 1.1783 0.8342 -0.9548 H 0 0 0.4922 -1.5612 -0.4953 H 0 0 -0.7464 -0.9738 0.6040 H 0 0 1.2109 -1.6927 1.8803 H 0 0 3.9878 -1.5025 -0.2165 H 0 0 0.0046 0.2098 2.6628 H 0 0 1.5682 0.2345 3.1242 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 35 > 2.49854 > 0.66361 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2643 0.4213 -2.7079 N 0 0 -2.1186 0.2748 -1.5356 C 0 0 -1.3223 -0.1417 -0.2968 C 0 0 -0.2983 0.9124 0.1372 C 0 0 0.3809 0.5872 1.4748 C 0 0 1.2156 -0.6991 1.4840 C 0 0 3 0 0 0 2.4106 -0.5853 0.5610 C 0 0 3.4770 -0.0504 0.8300 O 0 0 2.1367 -1.1418 -0.6470 O 0 0 1.7427 -0.9293 2.8314 N 0 0 -0.7978 -0.4631 -2.9052 H 0 0 -1.8401 0.6298 -3.5224 H 0 0 -2.8827 -0.4823 -1.7435 H 0 0 -2.6381 1.2205 -1.3470 H 0 0 -0.8235 -1.0974 -0.4947 H 0 0 -2.0286 -0.3173 0.5240 H 0 0 -0.8081 1.8783 0.2451 H 0 0 0.4612 1.0500 -0.6403 H 0 0 -0.3946 0.5267 2.2499 H 0 0 1.0187 1.4412 1.7411 H 0 0 0.6154 -1.5721 1.2088 H 0 0 2.8954 -1.0648 -1.2639 H 0 0 0.9700 -1.0104 3.4913 H 0 0 2.2328 -1.8230 2.8587 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 36 > 2.60056 > 0.76563 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9317 0.3976 -2.7915 N 0 0 -1.8892 0.3304 -1.6941 C 0 0 -1.2229 -0.0814 -0.3793 C 0 0 -0.1902 0.9387 0.1117 C 0 0 0.3599 0.6236 1.5096 C 0 0 1.1337 -0.6957 1.6210 C 0 0 3 0 0 0 2.4040 -0.6586 0.7977 C 0 0 3.4659 -0.1567 1.1386 O 0 0 2.2073 -1.2433 -0.4120 O 0 0 1.5384 -0.9084 3.0128 N 0 0 -1.4249 0.6044 -3.6589 H 0 0 -0.4937 -0.5135 -2.9208 H 0 0 -2.3755 1.3051 -1.5790 H 0 0 -2.6692 -0.3968 -1.9454 H 0 0 -0.7556 -1.0648 -0.5057 H 0 0 -2.0042 -0.1976 0.3817 H 0 0 -0.6615 1.9289 0.1510 H 0 0 0.6367 1.0193 -0.6025 H 0 0 -0.4794 0.6174 2.2178 H 0 0 1.0104 1.4574 1.8075 H 0 0 0.5202 -1.5503 1.3190 H 0 0 3.0166 -1.2159 -0.9656 H 0 0 1.9853 -1.8203 3.1032 H 0 0 0.7115 -0.9385 3.6082 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 37 > 2.60064 > 0.76571 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8114 1.4115 -2.2363 N 0 0 -1.6809 1.3268 -1.0695 C 0 0 -1.8087 -0.1080 -0.5534 C 0 0 -0.4936 -0.7728 -0.1267 C 0 0 0.2033 -0.0496 1.0324 C 0 0 1.4058 -0.8313 1.5764 C 0 0 3 0 0 0 2.5389 -0.8617 0.5720 C 0 0 3.3559 0.0289 0.3850 O 0 0 2.5201 -2.0207 -0.1354 O 0 0 1.9229 -0.1700 2.7757 N 0 0 -1.1830 0.8274 -2.9842 H 0 0 -0.8128 2.3669 -2.5909 H 0 0 -2.6760 1.6969 -1.3410 H 0 0 -1.2999 1.9862 -0.2835 H 0 0 -2.2727 -0.7288 -1.3307 H 0 0 -2.5027 -0.1122 0.2964 H 0 0 0.1798 -0.8422 -0.9883 H 0 0 -0.7188 -1.8026 0.1776 H 0 0 -0.5264 0.1023 1.8384 H 0 0 0.5282 0.9446 0.7012 H 0 0 1.1199 -1.8544 1.8454 H 0 0 3.2395 -2.0524 -0.8015 H 0 0 1.1903 -0.1222 3.4828 H 0 0 2.6705 -0.7326 3.1809 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 38 > 2.62297 > 0.78804 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1122 1.3028 -1.9605 N 0 0 -2.2517 0.4614 -1.1353 C 0 0 -0.7875 0.6615 -1.5252 C 0 0 0.1750 -0.2603 -0.7676 C 0 0 0.2633 0.0507 0.7318 C 0 0 1.2505 -0.8656 1.4663 C 0 0 3 0 0 0 2.6804 -0.5621 1.0705 C 0 0 3.3576 0.3669 1.4878 O 0 0 3.1228 -1.4567 0.1498 O 0 0 1.1584 -0.6365 2.9092 N 0 0 -3.0046 1.0466 -2.9411 H 0 0 -4.0871 1.1226 -1.7241 H 0 0 -2.5389 -0.5878 -1.2643 H 0 0 -2.4127 0.7274 -0.0865 H 0 0 -0.4956 1.7070 -1.3647 H 0 0 -0.6692 0.4629 -2.5984 H 0 0 1.1663 -0.1496 -1.2219 H 0 0 -0.1258 -1.3049 -0.9127 H 0 0 -0.7301 -0.0683 1.1807 H 0 0 0.5513 1.1019 0.8638 H 0 0 1.0247 -1.9199 1.2703 H 0 0 4.0441 -1.2673 -0.1285 H 0 0 0.2078 -0.8247 3.2257 H 0 0 1.7561 -1.3010 3.3999 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 39 > 2.62744 > 0.79251 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6993 1.9848 -1.9682 N 0 0 -1.9542 1.2427 -0.9568 C 0 0 -1.3119 0.0030 -1.5785 C 0 0 -0.5794 -0.8753 -0.5576 C 0 0 0.6428 -0.1904 0.0649 C 0 0 1.4994 -1.1379 0.9178 C 0 0 3 0 0 0 2.7462 -0.4188 1.3948 C 0 0 2.9601 -0.0125 2.5280 O 0 0 3.6288 -0.2724 0.3718 O 0 0 0.7774 -1.6031 2.1015 N 0 0 -3.4395 1.3970 -2.3496 H 0 0 -3.1633 2.7794 -1.5302 H 0 0 -2.6320 0.9530 -0.1465 H 0 0 -1.1902 1.9032 -0.5360 H 0 0 -0.6151 0.2999 -2.3725 H 0 0 -2.0892 -0.6087 -2.0549 H 0 0 -0.2549 -1.7910 -1.0671 H 0 0 -1.2850 -1.1788 0.2243 H 0 0 0.3238 0.6632 0.6765 H 0 0 1.2613 0.2280 -0.7397 H 0 0 1.8103 -2.0134 0.3358 H 0 0 4.4436 0.1928 0.6580 H 0 0 -0.0410 -2.1401 1.8189 H 0 0 1.3654 -2.2486 2.6281 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 40 > 2.65431 > 0.81938 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7243 1.5695 -2.3380 N 0 0 -1.8876 1.2100 -1.1979 C 0 0 -1.5819 -0.2873 -1.2192 C 0 0 -0.7753 -0.7576 -0.0034 C 0 0 0.6369 -0.1636 0.0536 C 0 0 1.5204 -0.8017 1.1357 C 0 0 3 0 0 0 2.9253 -0.2372 1.0538 C 0 0 3.4303 0.5653 1.8258 O 0 0 3.5787 -0.7476 -0.0230 O 0 0 1.0127 -0.5299 2.4800 N 0 0 -3.6067 1.0618 -2.2898 H 0 0 -2.9612 2.5592 -2.2839 H 0 0 -2.4035 1.4788 -0.2698 H 0 0 -0.9633 1.7933 -1.2496 H 0 0 -1.0420 -0.5465 -2.1388 H 0 0 -2.5240 -0.8504 -1.2385 H 0 0 -0.7020 -1.8513 -0.0457 H 0 0 -1.3287 -0.5103 0.9098 H 0 0 0.5815 0.9198 0.2199 H 0 0 1.1156 -0.2957 -0.9253 H 0 0 1.5790 -1.8881 1.0010 H 0 0 4.4905 -0.3934 -0.0967 H 0 0 0.0886 -0.9442 2.5912 H 0 0 1.6080 -0.9890 3.1689 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 41 > 2.65456 > 0.81963 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2449 0.7781 -2.0122 N 0 0 -1.0356 1.3900 -1.4749 C 0 0 -0.1219 0.3625 -0.8011 C 0 0 -0.7420 -0.2605 0.4518 C 0 0 0.0695 -1.4175 1.0562 C 0 0 1.4619 -1.1067 1.6298 C 0 0 3 0 0 0 2.5337 -0.8860 0.5755 C 0 0 3.1528 0.1560 0.4016 O 0 0 2.7696 -2.0047 -0.1594 O 0 0 1.4397 0.0433 2.5330 N 0 0 -2.7871 1.4817 -2.5116 H 0 0 -1.9940 0.0686 -2.6995 H 0 0 -0.4899 1.8741 -2.2923 H 0 0 -1.3132 2.1709 -0.7586 H 0 0 0.8043 0.8790 -0.5315 H 0 0 0.1440 -0.4236 -1.5185 H 0 0 -1.7326 -0.6613 0.2031 H 0 0 -0.9136 0.5171 1.2053 H 0 0 -0.5364 -1.8371 1.8713 H 0 0 0.1454 -2.2121 0.3038 H 0 0 1.7896 -1.9689 2.2244 H 0 0 2.2437 -2.7929 0.0932 H 0 0 1.2324 0.8940 2.0116 H 0 0 2.3638 0.1780 2.9420 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 42 > 2.67769 > 0.84276 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7234 1.0381 -2.6295 N 0 0 -1.7373 0.2923 -1.8545 C 0 0 -1.8617 0.6399 -0.3713 C 0 0 -0.9326 -0.1852 0.5269 C 0 0 0.5527 0.1333 0.3199 C 0 0 1.4835 -0.6927 1.2204 C 0 0 3 0 0 0 2.9290 -0.4284 0.8459 C 0 0 3.7265 0.2556 1.4715 O 0 0 3.2410 -1.0623 -0.3151 O 0 0 1.3248 -0.3473 2.6326 N 0 0 -2.5617 2.0383 -2.5186 H 0 0 -2.5966 0.8364 -3.6204 H 0 0 -0.7387 0.5357 -2.2296 H 0 0 -1.9015 -0.7798 -2.0059 H 0 0 -2.8945 0.4589 -0.0456 H 0 0 -1.6658 1.7085 -0.2167 H 0 0 -1.1097 -1.2538 0.3554 H 0 0 -1.2116 0.0200 1.5666 H 0 0 0.7257 1.2050 0.4866 H 0 0 0.8205 -0.0553 -0.7263 H 0 0 1.2891 -1.7652 1.1025 H 0 0 4.1720 -0.9012 -0.5786 H 0 0 0.3797 -0.5701 2.9404 H 0 0 1.9445 -0.9276 3.1975 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 43 > 2.86465 > 1.02972 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2098 -0.4037 -2.4066 N 0 0 -1.2298 0.3873 -1.6701 C 0 0 -1.5688 0.3935 -0.1801 C 0 0 -0.6328 1.2781 0.6500 C 0 0 0.8543 0.9036 0.6011 C 0 0 1.1906 -0.5383 1.0070 C 0 0 3 0 0 0 2.6859 -0.7669 0.8951 C 0 0 3.4759 -0.8691 1.8227 O 0 0 3.0557 -0.8472 -0.4104 O 0 0 0.8052 -0.8121 2.3908 N 0 0 -3.1368 0.0044 -2.2916 H 0 0 -2.0000 -0.3585 -3.4029 H 0 0 -1.2211 1.4104 -2.0614 H 0 0 -0.2389 -0.0453 -1.8387 H 0 0 -1.5619 -0.6306 0.2119 H 0 0 -2.5922 0.7668 -0.0423 H 0 0 -0.9773 1.2709 1.6910 H 0 0 -0.7350 2.3163 0.3089 H 0 0 1.4028 1.6012 1.2494 H 0 0 1.2354 1.0970 -0.4096 H 0 0 0.6917 -1.2649 0.3566 H 0 0 4.0207 -0.9942 -0.5068 H 0 0 -0.2042 -0.7184 2.4929 H 0 0 1.0194 -1.7825 2.6193 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 44 > 2.87872 > 1.04379 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1646 1.1247 -2.1199 N 0 0 -2.3020 0.4715 -1.1411 C 0 0 -1.0135 1.2722 -0.9556 C 0 0 -0.0893 0.6938 0.1229 C 0 0 0.4545 -0.6990 -0.2307 C 0 0 1.5629 -1.2319 0.6956 C 0 0 3 0 0 0 2.8977 -0.5352 0.4905 C 0 0 3.0784 0.4561 -0.2042 O 0 0 3.9108 -1.1573 1.1510 O 0 0 1.1971 -1.1379 2.1054 N 0 0 -3.4108 2.0578 -1.7921 H 0 0 -4.0401 0.6087 -2.1958 H 0 0 -2.8352 0.3845 -0.1882 H 0 0 -2.0803 -0.5395 -1.4959 H 0 0 -0.4701 1.3339 -1.9071 H 0 0 -1.2638 2.3020 -0.6693 H 0 0 0.7399 1.3952 0.2659 H 0 0 -0.6346 0.6523 1.0734 H 0 0 0.8303 -0.6862 -1.2619 H 0 0 -0.3770 -1.4147 -0.2092 H 0 0 1.7146 -2.2867 0.4334 H 0 0 3.6499 -1.9594 1.6513 H 0 0 1.9136 -1.5675 2.6880 H 0 0 1.1417 -0.1615 2.3916 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 45 > 2.87976 > 1.04483 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7630 1.1786 -2.1175 N 0 0 -2.6038 0.0669 -1.1881 C 0 0 -1.1322 -0.2096 -0.8705 C 0 0 -0.4519 0.9457 -0.1288 C 0 0 1.0405 0.7044 0.1351 C 0 0 1.3805 -0.5227 0.9935 C 0 0 3 0 0 0 2.8837 -0.6199 1.1745 C 0 0 3.5085 -0.3778 2.1972 O 0 0 3.4745 -1.0236 0.0190 O 0 0 0.7821 -0.4341 2.3247 N 0 0 -2.2782 0.9692 -2.9891 H 0 0 -3.7485 1.2827 -2.3553 H 0 0 -3.0512 -0.8311 -1.6284 H 0 0 -3.1509 0.2865 -0.2650 H 0 0 -0.5872 -0.4271 -1.7976 H 0 0 -1.0886 -1.1169 -0.2574 H 0 0 -0.9760 1.1413 0.8138 H 0 0 -0.5373 1.8639 -0.7226 H 0 0 1.4547 1.6054 0.6084 H 0 0 1.5528 0.6208 -0.8325 H 0 0 1.0406 -1.4499 0.5197 H 0 0 4.4484 -1.0926 0.1132 H 0 0 -0.2338 -0.4255 2.2466 H 0 0 1.0125 -1.2715 2.8590 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 46 > 2.91168 > 1.07675 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2466 0.8037 -0.7205 N 0 0 -2.3508 0.2859 -1.7477 C 0 0 -1.0130 -0.1822 -1.1694 C 0 0 -0.1767 0.9555 -0.5749 C 0 0 1.2482 0.5271 -0.1989 C 0 0 1.3544 -0.5987 0.8401 C 0 0 3 0 0 0 2.8144 -0.9097 1.1104 C 0 0 3.4426 -0.6228 2.1193 O 0 0 3.3606 -1.5706 0.0558 O 0 0 0.7422 -0.2194 2.1128 N 0 0 -2.8483 1.6445 -0.3053 H 0 0 -4.1233 1.0921 -1.1531 H 0 0 -2.1850 1.0537 -2.5115 H 0 0 -2.8396 -0.5621 -2.2395 H 0 0 -0.4431 -0.6640 -1.9735 H 0 0 -1.1986 -0.9505 -0.4094 H 0 0 -0.6783 1.3806 0.3012 H 0 0 -0.1016 1.7662 -1.3107 H 0 0 1.7885 1.4120 0.1648 H 0 0 1.7705 0.2225 -1.1156 H 0 0 0.8766 -1.5179 0.4842 H 0 0 4.3064 -1.7810 0.2088 H 0 0 -0.2554 -0.0590 1.9817 H 0 0 0.8148 -0.9949 2.7710 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 47 > 2.98967 > 1.15474 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8401 -0.1543 -1.3386 N 0 0 -2.0937 1.0914 -1.2137 C 0 0 -0.6362 0.9430 -1.6559 C 0 0 0.2045 -0.0741 -0.8732 C 0 0 0.3286 0.2565 0.6191 C 0 0 1.2063 -0.7497 1.3747 C 0 0 3 0 0 0 2.6613 -0.6173 0.9765 C 0 0 3.4385 0.2384 1.3762 O 0 0 3.0008 -1.5752 0.0761 O 0 0 1.1402 -0.4822 2.8124 N 0 0 -2.4637 -0.8485 -0.6947 H 0 0 -3.8054 0.0014 -1.0507 H 0 0 -2.1528 1.4568 -0.1836 H 0 0 -2.5747 1.8472 -1.8447 H 0 0 -0.1532 1.9260 -1.5893 H 0 0 -0.6132 0.6630 -2.7172 H 0 0 1.2021 -0.0928 -1.3275 H 0 0 -0.2101 -1.0812 -0.9971 H 0 0 -0.6718 0.2586 1.0682 H 0 0 0.7331 1.2711 0.7298 H 0 0 0.8632 -1.7757 1.1996 H 0 0 3.9377 -1.4962 -0.2038 H 0 0 0.1744 -0.5560 3.1302 H 0 0 1.6594 -1.1993 3.3180 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 48 > 3.00487 > 1.16994 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2451 0.0110 -2.6952 N 0 0 -1.5895 0.8510 -1.6987 C 0 0 -0.9756 0.0041 -0.5830 C 0 0 -0.2862 0.8865 0.4606 C 0 0 0.2503 0.1044 1.6667 C 0 0 1.3460 -0.9192 1.3440 C 0 0 3 0 0 0 2.6056 -0.2443 0.8427 C 0 0 3.4746 0.2601 1.5401 O 0 0 2.6402 -0.2412 -0.5146 O 0 0 1.7188 -1.6601 2.5524 N 0 0 -2.9627 -0.5560 -2.2447 H 0 0 -1.5709 -0.6486 -3.0821 H 0 0 -2.3252 1.5490 -1.2848 H 0 0 -0.8144 1.4476 -2.1918 H 0 0 -0.2539 -0.6966 -1.0179 H 0 0 -1.7572 -0.5934 -0.0975 H 0 0 -1.0073 1.6253 0.8328 H 0 0 0.5233 1.4571 -0.0092 H 0 0 -0.5933 -0.4038 2.1524 H 0 0 0.6324 0.8344 2.3933 H 0 0 1.0091 -1.6540 0.6063 H 0 0 3.4434 0.2054 -0.8575 H 0 0 0.9015 -2.1509 2.9142 H 0 0 1.9961 -1.0074 3.2855 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 49 > 3.08158 > 1.24665 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9715 -0.1907 -2.3694 N 0 0 -1.5579 1.1133 -1.8665 C 0 0 -1.7380 1.2266 -0.3511 C 0 0 -0.9648 0.1993 0.4868 C 0 0 0.5566 0.3182 0.3410 C 0 0 1.3308 -0.6998 1.1916 C 0 0 3 0 0 0 2.8101 -0.6210 0.8678 C 0 0 3.6770 -0.1052 1.5587 O 0 0 3.0644 -1.2093 -0.3308 O 0 0 1.1795 -0.4422 2.6231 N 0 0 -2.9522 -0.3505 -2.1427 H 0 0 -1.9076 -0.1973 -3.3864 H 0 0 -2.1597 1.8884 -2.3542 H 0 0 -0.5163 1.2978 -2.1467 H 0 0 -2.8051 1.1320 -0.1114 H 0 0 -1.4424 2.2361 -0.0391 H 0 0 -1.2832 -0.8163 0.2242 H 0 0 -1.2479 0.3530 1.5345 H 0 0 0.8724 1.3380 0.5988 H 0 0 0.8303 0.1746 -0.7109 H 0 0 0.9884 -1.7208 0.9856 H 0 0 4.0167 -1.1663 -0.5623 H 0 0 0.2030 -0.5475 2.8934 H 0 0 1.6914 -1.1474 3.1528 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 50 > 3.08718 > 1.25225 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7013 0.2139 -2.5383 N 0 0 -1.5774 1.3327 -1.6126 C 0 0 -1.9053 0.9259 -0.1744 C 0 0 -1.0330 -0.1915 0.4136 C 0 0 0.4485 0.1872 0.5225 C 0 0 1.3188 -0.9260 1.1251 C 0 0 3 0 0 0 2.7814 -0.5322 1.0516 C 0 0 3.4759 -0.1469 1.9812 O 0 0 3.2424 -0.6583 -0.2207 O 0 0 0.9988 -1.1683 2.5313 N 0 0 -2.6521 -0.1517 -2.5094 H 0 0 -1.5496 0.5438 -3.4905 H 0 0 -2.2661 2.1269 -1.9224 H 0 0 -0.5667 1.7474 -1.6759 H 0 0 -2.9539 0.6045 -0.1257 H 0 0 -1.8270 1.8135 0.4658 H 0 0 -1.1383 -1.1046 -0.1839 H 0 0 -1.4281 -0.4240 1.4093 H 0 0 0.5510 1.1050 1.1169 H 0 0 0.8331 0.4296 -0.4752 H 0 0 1.1880 -1.8645 0.5737 H 0 0 4.1872 -0.4044 -0.2921 H 0 0 0.0381 -1.4961 2.6172 H 0 0 1.5826 -1.9240 2.8888 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 51 > 3.08722 > 1.25229 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9531 1.4614 -2.2117 N 0 0 -2.0292 1.4184 -1.0845 C 0 0 -1.2035 0.1336 -1.1242 C 0 0 -0.2178 0.0724 0.0466 C 0 0 0.6042 -1.2242 0.0095 C 0 0 1.6701 -1.3471 1.1114 C 0 0 3 0 0 0 2.8094 -0.3598 0.9380 C 0 0 3.0286 0.2997 -0.0689 O 0 0 3.6271 -0.3405 2.0228 O 0 0 1.0863 -1.1693 2.4391 N 0 0 -3.5901 0.6672 -2.1643 H 0 0 -3.5325 2.2969 -2.1420 H 0 0 -2.5957 1.4763 -0.1486 H 0 0 -1.3698 2.2917 -1.1302 H 0 0 -0.6506 0.0775 -2.0704 H 0 0 -1.8691 -0.7381 -1.0866 H 0 0 -0.7764 0.1352 0.9877 H 0 0 0.4455 0.9436 0.0056 H 0 0 1.0915 -1.3106 -0.9703 H 0 0 -0.0837 -2.0766 0.0884 H 0 0 2.1117 -2.3490 1.0441 H 0 0 4.3820 0.2734 1.8985 H 0 0 0.3328 -1.8424 2.5741 H 0 0 1.7853 -1.3787 3.1510 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 52 > 3.18963 > 1.3547 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0159 0.2212 -2.5941 N 0 0 -1.2055 0.8223 -1.5392 C 0 0 -1.6029 0.2771 -0.1672 C 0 0 -0.8497 0.9417 0.9896 C 0 0 0.6781 0.8048 0.9552 C 0 0 1.2159 -0.6316 0.8878 C 0 0 3 0 0 0 2.7321 -0.6103 0.8474 C 0 0 3.4866 -0.9216 1.7578 O 0 0 3.1670 -0.1874 -0.3689 O 0 0 0.8171 -1.4118 2.0585 N 0 0 -3.0022 0.4059 -2.4141 H 0 0 -1.9126 -0.7927 -2.5675 H 0 0 -1.3349 1.9094 -1.5678 H 0 0 -0.1530 0.6107 -1.7513 H 0 0 -1.4547 -0.8088 -0.1358 H 0 0 -2.6764 0.4439 -0.0085 H 0 0 -1.2314 0.5355 1.9340 H 0 0 -1.0968 2.0109 1.0031 H 0 0 1.0849 1.3041 1.8458 H 0 0 1.0664 1.3805 0.1055 H 0 0 0.8647 -1.1491 -0.0115 H 0 0 4.1465 -0.1647 -0.4173 H 0 0 -0.1982 -1.4909 2.0911 H 0 0 1.1680 -2.3650 1.9693 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 53 > 3.29655 > 1.46162 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3993 -0.0379 -2.4278 N 0 0 -1.8886 1.2103 -1.8742 C 0 0 -1.4313 1.0479 -0.4235 C 0 0 -0.2479 0.0866 -0.2699 C 0 0 0.2159 0.0088 1.1901 C 0 0 1.3647 -0.9891 1.3822 C 0 0 3 0 0 0 2.6270 -0.5722 0.6600 C 0 0 3.2007 -1.2625 -0.1723 O 0 0 3.0625 0.6539 1.0420 O 0 0 1.7034 -1.1171 2.7986 N 0 0 -3.1909 -0.3608 -1.8730 H 0 0 -2.7570 0.1297 -3.3672 H 0 0 -2.6772 1.9694 -1.9200 H 0 0 -1.0564 1.5649 -2.4917 H 0 0 -2.2708 0.7029 0.1933 H 0 0 -1.1447 2.0352 -0.0403 H 0 0 0.5774 0.4260 -0.9067 H 0 0 -0.5317 -0.9156 -0.6117 H 0 0 -0.6356 -0.2956 1.8129 H 0 0 0.5119 1.0100 1.5289 H 0 0 1.0630 -1.9725 1.0028 H 0 0 3.8827 0.9129 0.5704 H 0 0 0.8785 -1.4062 3.3231 H 0 0 2.3909 -1.8600 2.9210 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 54 > 3.44843 > 1.6135 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6570 -0.3382 -0.9257 N 0 0 -1.9600 0.5941 -1.8003 C 0 0 -0.8431 1.3682 -1.0935 C 0 0 0.3259 0.5043 -0.6012 C 0 0 0.1976 0.1039 0.8748 C 0 0 1.3110 -0.8477 1.3303 C 0 0 3 0 0 0 2.6578 -0.1472 1.3816 C 0 0 3.0681 0.5173 2.3249 O 0 0 3.3705 -0.3153 0.2374 O 0 0 1.0174 -1.3245 2.6845 N 0 0 -2.0260 -1.0912 -0.6551 H 0 0 -3.4139 -0.7832 -1.4436 H 0 0 -2.6891 1.3127 -2.1911 H 0 0 -1.5526 0.0510 -2.6605 H 0 0 -0.4446 2.0861 -1.8223 H 0 0 -1.2556 1.9657 -0.2714 H 0 0 1.2444 1.0922 -0.7185 H 0 0 0.4380 -0.3844 -1.2330 H 0 0 0.2049 1.0142 1.4892 H 0 0 -0.7719 -0.3782 1.0413 H 0 0 1.3672 -1.7260 0.6785 H 0 0 2.9351 -0.8576 -0.4541 H 0 0 1.7713 -1.9278 3.0108 H 0 0 0.9727 -0.5375 3.3309 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 55 > 3.56411 > 1.72918 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7086 2.1251 -1.6312 N 0 0 -2.3766 0.8632 -1.3368 C 0 0 -1.3847 -0.2954 -1.2194 C 0 0 -0.4080 -0.1355 -0.0484 C 0 0 0.5167 -1.3570 0.0667 C 0 0 1.5765 -1.2648 1.1774 C 0 0 3 0 0 0 2.6318 -0.2112 0.8955 C 0 0 2.8132 0.3392 -0.1821 O 0 0 3.4255 0.0076 1.9761 O 0 0 0.9643 -0.9882 2.4752 N 0 0 -1.1967 2.0458 -2.5089 H 0 0 -2.4074 2.8535 -1.7713 H 0 0 -3.0928 0.6441 -2.1364 H 0 0 -2.9455 0.9647 -0.4064 H 0 0 -0.8241 -0.3993 -2.1570 H 0 0 -1.9540 -1.2242 -1.0888 H 0 0 -0.9801 -0.0106 0.8783 H 0 0 0.1886 0.7725 -0.1857 H 0 0 1.0205 -1.5152 -0.8957 H 0 0 -0.1006 -2.2481 0.2423 H 0 0 2.1007 -2.2272 1.2254 H 0 0 4.1281 0.6648 1.7846 H 0 0 0.2684 -1.7031 2.6840 H 0 0 1.6701 -1.0561 3.2077 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 56 > 3.59135 > 1.75642 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4805 2.0476 -1.8749 N 0 0 -2.3014 1.0033 -1.2740 C 0 0 -1.4999 -0.2721 -1.0068 C 0 0 -0.3787 -0.0744 0.0200 C 0 0 0.3452 -1.3991 0.3057 C 0 0 1.5316 -1.2921 1.2784 C 0 0 3 0 0 0 2.7028 -0.5244 0.6936 C 0 0 2.8346 -0.2212 -0.4844 O 0 0 3.6527 -0.2675 1.6304 O 0 0 1.1339 -0.6640 2.5364 N 0 0 -1.0943 1.7153 -2.7575 H 0 0 -2.0663 2.8499 -2.1020 H 0 0 -3.1324 0.7709 -1.9490 H 0 0 -2.7333 1.3768 -0.3394 H 0 0 -1.0778 -0.6481 -1.9474 H 0 0 -2.1905 -1.0425 -0.6418 H 0 0 -0.8097 0.3233 0.9461 H 0 0 0.3353 0.6688 -0.3503 H 0 0 0.6976 -1.8253 -0.6426 H 0 0 -0.3816 -2.1137 0.7145 H 0 0 1.8938 -2.3073 1.4823 H 0 0 4.4252 0.1997 1.2466 H 0 0 0.3601 -1.1839 2.9485 H 0 0 1.9017 -0.7199 3.2046 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 57 > 3.59155 > 1.75662 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.6605 -0.0125 -1.1889 N 0 0 -2.4607 0.7960 -1.3708 C 0 0 -1.2349 0.0544 -0.8377 C 0 0 0.0362 0.8862 -1.0252 C 0 0 1.3196 0.1415 -0.6353 C 0 0 1.4035 -0.3249 0.8268 C 0 0 3 0 0 0 2.7019 -1.0656 1.0760 C 0 0 3.7295 -0.9511 0.4233 O 0 0 2.5880 -1.8843 2.1545 O 0 0 1.3795 0.7953 1.7614 N 0 0 -3.8033 -0.1969 -0.1967 H 0 0 -4.4743 0.5155 -1.5013 H 0 0 -2.5831 1.7506 -0.8475 H 0 0 -2.3362 1.0131 -2.4371 H 0 0 -1.1253 -0.9045 -1.3594 H 0 0 -1.3812 -0.1678 0.2258 H 0 0 -0.0449 1.8211 -0.4586 H 0 0 0.1224 1.1742 -2.0807 H 0 0 2.1721 0.7959 -0.8637 H 0 0 1.4328 -0.7310 -1.2929 H 0 0 0.5782 -1.0148 1.0352 H 0 0 3.4230 -2.3664 2.3352 H 0 0 0.5032 1.3062 1.6663 H 0 0 1.3926 0.4429 2.7182 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 58 > 3.68438 > 1.84945 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8450 1.9812 -0.9935 N 0 0 -1.3810 0.8191 -1.7417 C 0 0 -0.3244 0.0251 -0.9686 C 0 0 -0.8599 -0.5667 0.3377 C 0 0 0.0774 -1.5863 1.0050 C 0 0 1.4279 -1.0716 1.5297 C 0 0 3 0 0 0 2.4425 -0.7791 0.4417 C 0 0 3.0426 0.2742 0.2786 O 0 0 2.6525 -1.8773 -0.3297 O 0 0 1.2687 0.1270 2.3512 N 0 0 -1.0578 2.5967 -0.7930 H 0 0 -2.4903 2.5195 -1.5699 H 0 0 -0.9535 1.1547 -2.6930 H 0 0 -2.2360 0.1760 -1.9764 H 0 0 0.5290 0.6798 -0.7633 H 0 0 0.0370 -0.7844 -1.6141 H 0 0 -1.8064 -1.0815 0.1271 H 0 0 -1.1012 0.2354 1.0447 H 0 0 0.2402 -2.4187 0.3090 H 0 0 -0.4699 -2.0133 1.8567 H 0 0 1.8741 -1.8498 2.1619 H 0 0 3.3212 -1.7095 -1.0274 H 0 0 0.6160 -0.0633 3.1106 H 0 0 2.1574 0.3618 2.7920 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 59 > 3.7036 > 1.86867 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4915 1.8858 -1.4640 N 0 0 -1.5599 0.7978 -1.7376 C 0 0 -0.9799 0.2536 -0.4312 C 0 0 0.0004 -0.8894 -0.6999 C 0 0 0.4721 -1.6455 0.5518 C 0 0 1.3393 -0.8777 1.5614 C 0 0 3 0 0 0 2.5183 -0.1899 0.9037 C 0 0 2.7148 1.0156 0.8481 O 0 0 3.3696 -1.1080 0.3757 O 0 0 0.5762 0.1243 2.3014 N 0 0 -2.0038 2.6440 -0.9884 H 0 0 -2.8285 2.2715 -2.3451 H 0 0 -0.7555 1.1623 -2.3859 H 0 0 -2.0888 0.0038 -2.2755 H 0 0 -1.7925 -0.1011 0.2148 H 0 0 -0.4685 1.0671 0.0946 H 0 0 0.8646 -0.5098 -1.2577 H 0 0 -0.4874 -1.6209 -1.3574 H 0 0 1.0495 -2.5127 0.2038 H 0 0 -0.4027 -2.0633 1.0675 H 0 0 1.7402 -1.5855 2.2974 H 0 0 4.1435 -0.6829 -0.0516 H 0 0 -0.2138 -0.3211 2.7666 H 0 0 1.1553 0.5212 3.0404 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 60 > 3.71905 > 1.88412 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9598 1.7651 -1.2495 N 0 0 -1.8155 0.9790 -1.6956 C 0 0 -1.1716 0.2577 -0.5105 C 0 0 0.0319 -0.5719 -0.9608 C 0 0 0.6147 -1.5034 0.1134 C 0 0 1.2733 -0.8513 1.3388 C 0 0 3 0 0 0 2.3016 0.1929 0.9541 C 0 0 2.2442 1.3899 1.1969 O 0 0 3.3403 -0.3840 0.2948 O 0 0 0.2969 -0.2294 2.2298 N 0 0 -2.6534 2.4658 -0.5757 H 0 0 -3.3456 2.2790 -2.0406 H 0 0 -1.0867 1.6394 -2.1784 H 0 0 -2.1531 0.2518 -2.4418 H 0 0 -1.9104 -0.3946 -0.0289 H 0 0 -0.8552 1.0028 0.2274 H 0 0 0.8140 0.0929 -1.3462 H 0 0 -0.2743 -1.2019 -1.8063 H 0 0 1.3700 -2.1295 -0.3809 H 0 0 -0.1684 -2.1971 0.4473 H 0 0 1.7914 -1.6251 1.9186 H 0 0 4.0206 0.2752 0.0403 H 0 0 -0.3958 -0.9205 2.5150 H 0 0 0.7590 0.0802 3.0841 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 61 > 3.71908 > 1.88415 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7006 2.1106 -2.0089 N 0 0 -1.8919 0.8173 -1.3614 C 0 0 -0.5758 0.2903 -0.7862 C 0 0 -0.7776 -1.0615 -0.1002 C 0 0 0.5226 -1.7636 0.3223 C 0 0 1.3705 -1.0920 1.4150 C 0 0 3 0 0 0 2.1276 0.1343 0.9443 C 0 0 2.0902 1.2455 1.4541 O 0 0 2.9191 -0.1657 -0.1181 O 0 0 0.5630 -0.7223 2.5760 N 0 0 -1.0004 2.0234 -2.7447 H 0 0 -1.3176 2.7751 -1.3372 H 0 0 -2.6372 0.9249 -0.5659 H 0 0 -2.2962 0.1111 -2.0945 H 0 0 -0.1875 1.0182 -0.0665 H 0 0 0.1649 0.1898 -1.5890 H 0 0 -1.3005 -1.7325 -0.7943 H 0 0 -1.4421 -0.9425 0.7638 H 0 0 1.1341 -1.9335 -0.5727 H 0 0 0.2427 -2.7622 0.6852 H 0 0 2.1300 -1.8081 1.7539 H 0 0 3.4304 0.6141 -0.4226 H 0 0 0.0750 -1.5446 2.9288 H 0 0 1.1713 -0.4071 3.3310 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 62 > 3.77343 > 1.9385 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3441 0.3551 -2.5851 N 0 0 -1.5014 1.1218 -1.6750 C 0 0 -0.9779 0.2245 -0.5536 C 0 0 -0.0786 1.0094 0.4047 C 0 0 0.3731 0.1970 1.6261 C 0 0 1.2264 -1.0345 1.2971 C 0 0 3 0 0 0 2.5047 -0.6773 0.5727 C 0 0 2.8010 -1.0920 -0.5402 O 0 0 3.2921 0.1604 1.2922 O 0 0 1.6046 -1.7361 2.5241 N 0 0 -3.1427 -0.0233 -2.0772 H 0 0 -2.7263 0.9769 -3.2964 H 0 0 -2.0810 1.9523 -1.2572 H 0 0 -0.6642 1.5484 -2.2376 H 0 0 -0.4186 -0.6104 -0.9918 H 0 0 -1.8202 -0.2041 0.0037 H 0 0 -0.6256 1.8885 0.7683 H 0 0 0.7954 1.3909 -0.1363 H 0 0 -0.5181 -0.1171 2.1854 H 0 0 0.9296 0.8719 2.2901 H 0 0 0.6595 -1.7308 0.6702 H 0 0 4.1169 0.3876 0.8123 H 0 0 0.7655 -2.0022 3.0382 H 0 0 2.0800 -2.6067 2.2883 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 63 > 3.79587 > 1.96094 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4826 1.8403 -2.1515 N 0 0 -1.7706 1.1362 -0.9075 C 0 0 -0.5971 0.2338 -0.5242 C 0 0 -0.8732 -0.4983 0.7895 C 0 0 0.1618 -1.5743 1.1515 C 0 0 1.6047 -1.1190 1.4271 C 0 0 3 0 0 0 2.3865 -0.7386 0.1845 C 0 0 2.9646 0.3219 -0.0085 O 0 0 2.4087 -1.7656 -0.7043 O 0 0 1.6788 -0.0114 2.3784 N 0 0 -2.2923 2.3980 -2.4194 H 0 0 -1.3387 1.1662 -2.9023 H 0 0 -2.6825 0.5417 -1.0307 H 0 0 -1.9548 1.8705 -0.1160 H 0 0 -0.4148 -0.4969 -1.3219 H 0 0 0.3038 0.8483 -0.4260 H 0 0 -1.8494 -0.9953 0.7160 H 0 0 -0.9659 0.2272 1.6062 H 0 0 -0.2059 -2.0791 2.0555 H 0 0 0.1585 -2.3376 0.3633 H 0 0 2.1507 -1.9594 1.8743 H 0 0 2.9263 -1.5413 -1.5067 H 0 0 1.2290 0.8155 1.9877 H 0 0 1.1513 -0.2477 3.2181 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 64 > 3.8301 > 1.99517 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6476 1.3429 -2.0630 N 0 0 -1.4013 1.0042 -1.3841 C 0 0 -1.3497 -0.4958 -1.0958 C 0 0 -0.0224 -0.9476 -0.4773 C 0 0 0.2187 -0.3794 0.9269 C 0 0 1.4708 -0.9755 1.5842 C 0 0 3 0 0 0 2.7429 -0.6116 0.8507 C 0 0 3.5326 -1.4307 0.3994 O 0 0 2.9193 0.7294 0.7518 O 0 0 1.6123 -0.4910 2.9562 N 0 0 -3.4390 1.1024 -1.4673 H 0 0 -2.6921 2.3512 -2.2039 H 0 0 -1.3382 1.5806 -0.4560 H 0 0 -0.5583 1.2957 -2.0192 H 0 0 -1.4925 -1.0491 -2.0332 H 0 0 -2.1771 -0.7803 -0.4336 H 0 0 0.8014 -0.6677 -1.1444 H 0 0 -0.0276 -2.0434 -0.4231 H 0 0 -0.6571 -0.6000 1.5511 H 0 0 0.3038 0.7125 0.8744 H 0 0 1.3891 -2.0686 1.6047 H 0 0 3.7478 0.9544 0.2773 H 0 0 0.7760 -0.7251 3.4899 H 0 0 2.3842 -0.9756 3.4131 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 65 > 3.87322 > 2.03829 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0654 1.6770 -1.4107 N 0 0 -1.2119 0.7167 -2.1000 C 0 0 -0.1714 0.0896 -1.1673 C 0 0 -0.7891 -0.7681 -0.0603 C 0 0 0.2192 -1.6424 0.7024 C 0 0 1.2801 -0.9247 1.5526 C 0 0 3 0 0 0 2.4059 -0.3539 0.7100 C 0 0 3.0851 -1.0442 -0.0435 O 0 0 2.6127 0.9778 0.8462 O 0 0 0.6952 0.0939 2.4220 N 0 0 -2.7337 2.0691 -2.0729 H 0 0 -2.6196 1.2008 -0.7007 H 0 0 -1.8309 -0.0640 -2.5557 H 0 0 -0.6914 1.2351 -2.9127 H 0 0 0.4357 0.8884 -0.7290 H 0 0 0.5002 -0.5300 -1.7740 H 0 0 -1.3399 -0.1364 0.6456 H 0 0 -1.5304 -1.4408 -0.5109 H 0 0 0.7126 -2.3133 -0.0125 H 0 0 -0.3621 -2.2917 1.3715 H 0 0 1.7539 -1.6701 2.2044 H 0 0 1.9925 1.4301 1.4558 H 0 0 1.3806 0.3804 3.1209 H 0 0 -0.0818 -0.3094 2.9445 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 66 > 3.8998 > 2.06487 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0254 1.7131 -2.4571 N 0 0 -1.4460 1.2235 -1.1495 C 0 0 -0.4080 0.2510 -0.5879 C 0 0 -0.8225 -0.2586 0.7931 C 0 0 0.0538 -1.3933 1.3457 C 0 0 1.5313 -1.0850 1.6386 C 0 0 3 0 0 0 2.3984 -0.9604 0.4004 C 0 0 3.1166 -0.0119 0.1165 O 0 0 2.3188 -2.0829 -0.3601 O 0 0 1.6886 0.1191 2.4530 N 0 0 -0.9353 0.9307 -3.1040 H 0 0 -1.7500 2.3187 -2.8402 H 0 0 -1.5693 2.0752 -0.4719 H 0 0 -2.4185 0.7281 -1.2440 H 0 0 0.5570 0.7640 -0.5211 H 0 0 -0.2863 -0.5975 -1.2724 H 0 0 -1.8504 -0.6395 0.7327 H 0 0 -0.8526 0.5764 1.5028 H 0 0 -0.4090 -1.7242 2.2857 H 0 0 -0.0173 -2.2495 0.6632 H 0 0 1.9468 -1.9207 2.2159 H 0 0 2.8898 -2.0248 -1.1555 H 0 0 1.4034 0.9409 1.9222 H 0 0 2.6729 0.2547 2.6810 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 67 > 3.91614 > 2.08121 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7785 2.0907 -0.9994 N 0 0 -1.1241 1.0607 -1.7971 C 0 0 -0.1251 0.2380 -0.9782 C 0 0 -0.7842 -0.5869 0.1302 C 0 0 0.1358 -1.6392 0.7706 C 0 0 1.3482 -1.1304 1.5677 C 0 0 3 0 0 0 2.4743 -0.5956 0.7048 C 0 0 2.9911 0.5093 0.7955 O 0 0 2.8913 -1.5371 -0.1812 O 0 0 0.9693 -0.0975 2.5300 N 0 0 -2.3456 1.6577 -0.2721 H 0 0 -2.4267 2.6117 -1.5887 H 0 0 -1.8806 0.4043 -2.2413 H 0 0 -0.5904 1.5463 -2.6214 H 0 0 0.6215 0.9148 -0.5494 H 0 0 0.4047 -0.4345 -1.6637 H 0 0 -1.6451 -1.1197 -0.2941 H 0 0 -1.1869 0.0742 0.9058 H 0 0 0.4679 -2.3348 -0.0102 H 0 0 -0.4862 -2.2338 1.4539 H 0 0 1.7697 -1.9713 2.1331 H 0 0 3.6336 -1.2128 -0.7343 H 0 0 0.2367 -0.4534 3.1429 H 0 0 1.7631 0.1193 3.1317 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 68 > 3.92559 > 2.09066 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9240 1.4615 -2.2039 N 0 0 -1.8899 0.9194 -1.2566 C 0 0 -1.6728 -0.5749 -1.0093 C 0 0 -0.2962 -0.9560 -0.4502 C 0 0 -0.0059 -0.3378 0.9230 C 0 0 1.2991 -0.8685 1.5317 C 0 0 3 0 0 0 2.5192 -0.4857 0.7231 C 0 0 3.3254 -1.2907 0.2753 O 0 0 2.6305 0.8554 0.5549 O 0 0 1.4931 -0.3350 2.8789 N 0 0 -0.9998 0.9672 -3.0919 H 0 0 -1.1502 2.4360 -2.3980 H 0 0 -2.8999 1.0708 -1.6539 H 0 0 -1.8308 1.4779 -0.3172 H 0 0 -1.8258 -1.1197 -1.9499 H 0 0 -2.4487 -0.9305 -0.3199 H 0 0 0.4850 -0.6727 -1.1647 H 0 0 -0.2574 -2.0492 -0.3651 H 0 0 -0.8402 -0.5706 1.5975 H 0 0 0.0356 0.7544 0.8352 H 0 0 1.2573 -1.9626 1.5894 H 0 0 3.4260 1.0928 0.0324 H 0 0 0.6932 -0.5784 3.4619 H 0 0 2.3031 -0.7793 3.3102 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 69 > 4.07622 > 2.24129 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.4133 1.6107 -2.1700 N 0 0 -1.4956 1.2919 -1.2472 C 0 0 -1.6041 -0.2124 -0.9895 C 0 0 -0.3531 -0.8692 -0.3925 C 0 0 0.0217 -0.3178 0.9889 C 0 0 1.1721 -1.1039 1.6319 C 0 0 3 0 0 0 2.4654 -0.9766 0.8574 C 0 0 3.0805 -1.9256 0.3890 O 0 0 2.8746 0.3110 0.7387 O 0 0 1.4318 -0.6205 2.9871 N 0 0 -0.5688 1.1360 -3.0583 H 0 0 -0.4243 2.6093 -2.3728 H 0 0 -2.4407 1.6487 -1.6720 H 0 0 -1.3444 1.8336 -0.3083 H 0 0 -1.8440 -0.7211 -1.9322 H 0 0 -2.4548 -0.3911 -0.3201 H 0 0 0.4895 -0.7590 -1.0847 H 0 0 -0.5456 -1.9461 -0.3067 H 0 0 -0.8606 -0.3699 1.6401 H 0 0 0.2909 0.7417 0.9029 H 0 0 0.9077 -2.1666 1.6837 H 0 0 3.7133 0.3823 0.2350 H 0 0 0.5830 -0.6969 3.5464 H 0 0 2.1226 -1.2195 3.4382 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 70 > 4.07635 > 2.24142 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4728 1.9927 -0.1954 N 0 0 -1.2016 1.3832 -1.4900 C 0 0 -1.2077 -0.1464 -1.4381 C 0 0 0.0305 -0.7878 -0.7986 C 0 0 0.1284 -0.6059 0.7201 C 0 0 1.2344 -1.4743 1.3361 C 0 0 3 0 0 0 2.6185 -1.1025 0.8432 C 0 0 3.3122 -1.8519 0.1651 O 0 0 3.0210 0.1414 1.2027 O 0 0 1.2422 -1.3799 2.7958 N 0 0 -1.5336 3.0042 -0.3025 H 0 0 -2.3826 1.6850 0.1456 H 0 0 -1.9729 1.7153 -2.1942 H 0 0 -0.2397 1.7442 -1.8693 H 0 0 -2.1167 -0.5085 -0.9417 H 0 0 -1.2637 -0.5080 -2.4733 H 0 0 -0.0023 -1.8621 -1.0212 H 0 0 0.9328 -0.3960 -1.2831 H 0 0 0.3109 0.4484 0.9529 H 0 0 -0.8341 -0.8748 1.1738 H 0 0 1.0650 -2.5252 1.0729 H 0 0 2.3809 0.6508 1.7423 H 0 0 1.2889 -0.4038 3.0852 H 0 0 0.3554 -1.7280 3.1597 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 71 > 4.09764 > 2.26271 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0616 0.9409 -2.6191 N 0 0 -1.9709 0.6327 -1.5220 C 0 0 -1.2446 -0.0220 -0.3445 C 0 0 -0.2010 0.8968 0.2995 C 0 0 0.3973 0.3275 1.5939 C 0 0 1.1647 -0.9890 1.4190 C 0 0 3 0 0 0 2.3394 -0.8506 0.4768 C 0 0 2.4509 -1.4670 -0.5749 O 0 0 3.2581 0.0431 0.9202 O 0 0 1.6892 -1.4489 2.7053 N 0 0 -0.6176 0.0844 -2.9475 H 0 0 -1.5937 1.3083 -3.4067 H 0 0 -2.7513 -0.0451 -1.8851 H 0 0 -2.4645 1.5534 -1.1928 H 0 0 -0.7723 -0.9509 -0.6849 H 0 0 -1.9916 -0.3029 0.4080 H 0 0 -0.6727 1.8578 0.5405 H 0 0 0.6025 1.1154 -0.4131 H 0 0 -0.4140 0.1825 2.3195 H 0 0 1.0586 1.0926 2.0221 H 0 0 0.5004 -1.7667 1.0279 H 0 0 4.0131 0.1286 0.2998 H 0 0 0.9218 -1.5624 3.3665 H 0 0 2.1066 -2.3724 2.5945 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 72 > 4.11603 > 2.2811 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3937 1.8028 -1.2490 N 0 0 -1.9246 0.6304 -1.9774 C 0 0 -1.4547 -0.4790 -1.0346 C 0 0 -0.2348 -0.0798 -0.1963 C 0 0 0.2381 -1.2490 0.6797 C 0 0 1.4740 -0.9416 1.5375 C 0 0 3 0 0 0 2.6893 -0.6856 0.6681 C 0 0 3.1724 -1.5289 -0.0787 O 0 0 3.1846 0.5705 0.7702 O 0 0 1.2363 0.1805 2.4441 N 0 0 -2.7603 2.4872 -1.9091 H 0 0 -3.1715 1.5424 -0.6442 H 0 0 -1.1083 0.9240 -2.6461 H 0 0 -2.7396 0.2498 -2.6028 H 0 0 -1.2038 -1.3599 -1.6385 H 0 0 -2.2776 -0.7760 -0.3720 H 0 0 -0.4877 0.7781 0.4365 H 0 0 0.5739 0.2359 -0.8656 H 0 0 0.4573 -2.1091 0.0336 H 0 0 -0.5851 -1.5576 1.3373 H 0 0 1.7103 -1.8182 2.1528 H 0 0 3.9611 0.7057 0.1862 H 0 0 0.4324 -0.0229 3.0366 H 0 0 2.0330 0.2884 3.0708 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 73 > 4.12368 > 2.28875 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4042 0.9638 -2.4922 N 0 0 -1.1949 0.7219 -1.7121 C 0 0 -1.5577 0.4035 -0.2618 C 0 0 -0.3333 0.2299 0.6450 C 0 0 0.4911 -1.0241 0.3154 C 0 0 1.7092 -1.2550 1.2271 C 0 0 3 0 0 0 2.7902 -0.2069 1.0370 C 0 0 2.8498 0.5892 0.1097 O 0 0 3.7532 -0.2984 1.9908 O 0 0 1.3233 -1.2894 2.6360 N 0 0 -2.9092 1.7599 -2.1047 H 0 0 -2.1458 1.2254 -3.4427 H 0 0 -0.5516 1.6073 -1.7568 H 0 0 -0.6517 -0.1112 -2.1674 H 0 0 -2.1778 -0.5008 -0.2186 H 0 0 -2.1656 1.2217 0.1461 H 0 0 -0.6937 0.1679 1.6787 H 0 0 0.2920 1.1275 0.5830 H 0 0 0.8407 -0.9718 -0.7223 H 0 0 -0.1663 -1.9013 0.3775 H 0 0 2.1569 -2.2188 0.9548 H 0 0 4.4692 0.3570 1.8491 H 0 0 0.6125 -2.0059 2.7782 H 0 0 2.1237 -1.5665 3.2033 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 74 > 4.13329 > 2.29836 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2072 -0.3031 -2.4231 N 0 0 -1.5012 0.9409 -1.7254 C 0 0 -1.6757 0.7490 -0.2169 C 0 0 -0.3785 0.5349 0.5752 C 0 0 0.2767 -0.8360 0.3593 C 0 0 1.4642 -1.1267 1.2917 C 0 0 3 0 0 0 2.5853 -0.1209 1.1195 C 0 0 2.9836 0.6710 1.9617 O 0 0 3.1255 -0.2191 -0.1235 O 0 0 1.0583 -1.1249 2.6965 N 0 0 -1.9609 -0.9710 -2.2677 H 0 0 -1.1786 -0.1307 -3.4271 H 0 0 -2.4286 1.3546 -2.1376 H 0 0 -0.7063 1.6677 -1.9237 H 0 0 -2.3790 -0.0682 -0.0136 H 0 0 -2.1486 1.6595 0.1740 H 0 0 -0.6253 0.6537 1.6371 H 0 0 0.3318 1.3331 0.3291 H 0 0 0.6292 -0.9095 -0.6750 H 0 0 -0.4786 -1.6216 0.4905 H 0 0 1.8716 -2.1189 1.0629 H 0 0 3.8578 0.4205 -0.2535 H 0 0 0.3138 -1.8065 2.8379 H 0 0 1.8376 -1.4297 3.2788 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 75 > 4.16653 > 2.3316 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.4444 0.4089 -0.6918 N 0 0 -2.4879 0.8673 -1.6920 C 0 0 -1.1155 1.1567 -1.0814 C 0 0 -0.4392 -0.0909 -0.5023 C 0 0 0.9580 0.2382 0.0353 C 0 0 1.7165 -0.9958 0.5423 C 0 0 3 0 0 0 3.1519 -0.6415 0.8614 C 0 0 4.1207 -1.1069 0.2755 O 0 0 3.2507 0.2613 1.8690 O 0 0 1.1256 -1.5703 1.7479 N 0 0 -3.5552 1.1212 0.0286 H 0 0 -4.3595 0.2953 -1.1257 H 0 0 -2.8726 1.7796 -2.1609 H 0 0 -2.3960 0.1093 -2.4773 H 0 0 -1.2105 1.9219 -0.3006 H 0 0 -0.4749 1.5835 -1.8632 H 0 0 -0.3600 -0.8579 -1.2820 H 0 0 -1.0579 -0.5048 0.3013 H 0 0 0.8720 0.9867 0.8343 H 0 0 1.5464 0.7128 -0.7613 H 0 0 1.7332 -1.7618 -0.2423 H 0 0 4.1846 0.4877 2.0657 H 0 0 0.1698 -1.8672 1.5580 H 0 0 1.6333 -2.4152 2.0090 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 76 > 4.20315 > 2.36822 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5546 1.8950 -2.0456 N 0 0 -2.4057 1.0102 -1.2596 C 0 0 -1.6808 -0.2768 -0.8618 C 0 0 -0.4820 -0.0315 0.0624 C 0 0 0.1611 -1.3582 0.4923 C 0 0 1.4395 -1.2243 1.3381 C 0 0 3 0 0 0 2.6162 -0.6774 0.5508 C 0 0 2.6523 -0.5379 -0.6642 O 0 0 3.6814 -0.4185 1.3533 O 0 0 1.2418 -0.3981 2.5271 N 0 0 -1.2541 1.4174 -2.8942 H 0 0 -2.0953 2.7041 -2.3483 H 0 0 -2.7469 1.5400 -0.3637 H 0 0 -3.2943 0.7554 -1.8478 H 0 0 -2.3981 -0.9333 -0.3538 H 0 0 -1.3503 -0.8092 -1.7627 H 0 0 -0.8229 0.5214 0.9453 H 0 0 0.2573 0.5946 -0.4480 H 0 0 -0.5787 -1.9351 1.0630 H 0 0 0.3894 -1.9505 -0.4034 H 0 0 1.7321 -2.2315 1.6597 H 0 0 4.4527 -0.0946 0.8411 H 0 0 0.4353 -0.7389 3.0490 H 0 0 1.0186 0.5588 2.2571 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 77 > 4.24323 > 2.4083 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4211 2.5292 -0.8565 N 0 0 -2.0106 1.2128 -1.0697 C 0 0 -1.2068 0.0993 -0.3915 C 0 0 0.1964 -0.0773 -0.9780 C 0 0 0.9172 -1.3640 -0.5440 C 0 0 1.3096 -1.4919 0.9360 C 0 0 3 0 0 0 2.0816 -0.2870 1.4343 C 0 0 1.7208 0.4970 2.3003 O 0 0 3.2734 -0.1867 0.7893 O 0 0 0.1509 -1.6866 1.8039 N 0 0 -0.5049 2.5744 -1.2998 H 0 0 -1.9934 3.2334 -1.3207 H 0 0 -2.0948 1.0179 -2.1445 H 0 0 -3.0262 1.2161 -0.6592 H 0 0 -1.7654 -0.8384 -0.4999 H 0 0 -1.1426 0.3149 0.6807 H 0 0 0.8183 0.7919 -0.7360 H 0 0 0.1169 -0.1014 -2.0726 H 0 0 1.8352 -1.4351 -1.1431 H 0 0 0.3087 -2.2304 -0.8354 H 0 0 1.9556 -2.3699 1.0587 H 0 0 3.7916 0.5857 1.1007 H 0 0 -0.3736 -2.5048 1.4971 H 0 0 0.4622 -1.8871 2.7537 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 78 > 4.25408 > 2.41915 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9557 2.0927 -1.8717 N 0 0 -1.8297 1.0425 -1.3626 C 0 0 -1.1509 0.1940 -0.2831 C 0 0 0.0438 -0.6080 -0.8059 C 0 0 0.5606 -1.6915 0.1545 C 0 0 1.1987 -1.2253 1.4723 C 0 0 3 0 0 0 2.2776 -0.1838 1.2545 C 0 0 2.2574 0.9734 1.6487 O 0 0 3.3153 -0.7139 0.5554 O 0 0 0.2148 -0.6800 2.4043 N 0 0 -0.1551 1.6776 -2.3457 H 0 0 -1.4537 2.6312 -2.5795 H 0 0 -2.1609 0.4067 -2.1911 H 0 0 -2.7228 1.5106 -0.9347 H 0 0 -1.8982 -0.4958 0.1278 H 0 0 -0.8346 0.8517 0.5340 H 0 0 0.8639 0.0680 -1.0728 H 0 0 -0.2530 -1.1109 -1.7354 H 0 0 1.3112 -2.2757 -0.3950 H 0 0 -0.2548 -2.3936 0.3735 H 0 0 1.6675 -2.0859 1.9651 H 0 0 4.0277 -0.0561 0.4073 H 0 0 -0.5126 -1.3723 2.5787 H 0 0 0.6573 -0.4985 3.3045 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 79 > 4.25411 > 2.41918 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9723 0.7925 -0.7222 N 0 0 -2.1307 0.1541 -1.7264 C 0 0 -0.7267 0.7612 -1.7666 C 0 0 0.0692 0.6680 -0.4577 C 0 0 0.3276 -0.7788 -0.0099 C 0 0 1.2810 -0.9217 1.1894 C 0 0 3 0 0 0 2.7114 -0.5452 0.8502 C 0 0 3.1530 -0.3852 -0.2795 O 0 0 3.4899 -0.4761 1.9615 O 0 0 0.8341 -0.1157 2.3234 N 0 0 -3.0514 1.7885 -0.9236 H 0 0 -3.9161 0.4125 -0.7800 H 0 0 -2.5985 0.2750 -2.7100 H 0 0 -2.0798 -0.9211 -1.5285 H 0 0 -0.8017 1.8191 -2.0500 H 0 0 -0.1571 0.2700 -2.5654 H 0 0 -0.4563 1.2185 0.3309 H 0 0 1.0237 1.1844 -0.6115 H 0 0 0.7296 -1.3498 -0.8567 H 0 0 -0.6287 -1.2463 0.2556 H 0 0 1.2978 -1.9784 1.4837 H 0 0 4.4220 -0.2651 1.7402 H 0 0 -0.1194 -0.3758 2.5729 H 0 0 1.4084 -0.3248 3.1393 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 80 > 4.28187 > 2.44694 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7036 1.2512 -2.2759 N 0 0 -1.8068 1.2552 -1.1258 C 0 0 -1.0041 -0.0428 -1.0498 C 0 0 -0.0648 -0.0414 0.1597 C 0 0 0.7374 -1.3488 0.2386 C 0 0 1.7830 -1.4102 1.3651 C 0 0 3 0 0 0 2.9308 -0.4385 1.1555 C 0 0 3.2014 0.1170 0.0991 O 0 0 3.6906 -0.3046 2.2731 O 0 0 1.1770 -1.1792 2.6754 N 0 0 -2.1639 1.1184 -3.1305 H 0 0 -3.3320 0.4507 -2.2169 H 0 0 -1.1327 2.1147 -1.2051 H 0 0 -2.3991 1.3882 -0.2140 H 0 0 -1.6874 -0.8990 -0.9799 H 0 0 -0.4176 -0.1710 -1.9684 H 0 0 0.6138 0.8162 0.0891 H 0 0 -0.6593 0.0898 1.0713 H 0 0 1.2424 -1.5150 -0.7220 H 0 0 0.0346 -2.1835 0.3642 H 0 0 2.2234 -2.4148 1.3582 H 0 0 4.4509 0.2977 2.1267 H 0 0 1.8814 -1.2887 3.4041 H 0 0 0.8448 -0.2186 2.7440 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 81 > 4.29583 > 2.4609 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7766 0.3762 -0.1518 N 0 0 -2.2012 0.4241 -1.4889 C 0 0 -0.8285 1.1000 -1.5194 C 0 0 0.3365 0.2539 -0.9897 C 0 0 0.3249 0.0312 0.5268 C 0 0 1.5922 -0.6833 1.0178 C 0 0 3 0 0 0 2.8480 0.1472 0.8415 C 0 0 3.7657 -0.1751 0.0954 O 0 0 2.8659 1.2892 1.5724 O 0 0 1.4950 -1.0362 2.4342 N 0 0 -2.8735 1.3220 0.2151 H 0 0 -3.7181 -0.0105 -0.2011 H 0 0 -2.1313 -0.5912 -1.8937 H 0 0 -2.8848 0.9849 -2.1363 H 0 0 -0.8637 2.0612 -0.9913 H 0 0 -0.6059 1.3390 -2.5677 H 0 0 1.2639 0.7680 -1.2701 H 0 0 0.3502 -0.7148 -1.5040 H 0 0 0.2015 0.9956 1.0342 H 0 0 -0.5407 -0.5858 0.7919 H 0 0 1.7312 -1.6120 0.4515 H 0 0 2.0769 1.4418 2.1332 H 0 0 0.7200 -1.6859 2.5663 H 0 0 1.2553 -0.2134 2.9857 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 82 > 4.30335 > 2.46842 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6572 -0.0395 -1.7408 N 0 0 -2.2259 1.1159 -0.9639 C 0 0 -0.7476 1.4453 -1.1837 C 0 0 0.2502 0.3469 -0.7952 C 0 0 0.1917 -0.0325 0.6897 C 0 0 1.2496 -1.0806 1.0618 C 0 0 3 0 0 0 2.6656 -0.5666 0.9207 C 0 0 3.5348 -1.1231 0.2625 O 0 0 2.8752 0.5755 1.6211 O 0 0 1.0883 -1.5032 2.4520 N 0 0 -2.1719 -0.8746 -1.4165 H 0 0 -3.6483 -0.2076 -1.5720 H 0 0 -2.4331 0.9464 0.0976 H 0 0 -2.8255 1.9808 -1.2688 H 0 0 -0.5087 2.3552 -0.6187 H 0 0 -0.5912 1.6931 -2.2416 H 0 0 1.2552 0.7116 -1.0399 H 0 0 0.0885 -0.5447 -1.4120 H 0 0 -0.8009 -0.4401 0.9169 H 0 0 0.3105 0.8721 1.2994 H 0 0 1.1383 -1.9562 0.4113 H 0 0 3.7977 0.8960 1.5286 H 0 0 0.1471 -1.8687 2.5919 H 0 0 1.7236 -2.2753 2.6515 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 83 > 4.40094 > 2.56601 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1304 1.7922 -1.6960 N 0 0 -2.2020 0.9007 -1.2742 C 0 0 -1.7389 -0.5493 -1.1151 C 0 0 -0.8975 -0.8376 0.1353 C 0 0 0.5152 -0.2456 0.0993 C 0 0 1.4304 -0.7962 1.2040 C 0 0 3 0 0 0 2.8313 -0.2398 1.0396 C 0 0 3.3578 0.6165 1.7356 O 0 0 3.4536 -0.8283 -0.0157 O 0 0 0.9586 -0.4194 2.5362 N 0 0 -0.7490 1.4747 -2.5861 H 0 0 -1.5090 2.7237 -1.8618 H 0 0 -2.9960 0.9366 -2.0287 H 0 0 -2.6312 1.2648 -0.3347 H 0 0 -1.2018 -0.8795 -2.0131 H 0 0 -2.6389 -1.1750 -1.0536 H 0 0 -0.8178 -1.9275 0.2358 H 0 0 -1.4358 -0.4789 1.0204 H 0 0 0.4668 0.8466 0.1858 H 0 0 0.9657 -0.4579 -0.8787 H 0 0 1.4882 -1.8898 1.1539 H 0 0 4.3623 -0.4810 -0.1419 H 0 0 0.0366 -0.8197 2.7027 H 0 0 1.5707 -0.8264 3.2429 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 84 > 4.43248 > 2.59755 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2923 2.1635 -1.2100 N 0 0 -2.2308 1.0509 -1.2593 C 0 0 -1.5448 -0.2924 -1.5189 C 0 0 -0.7831 -0.8837 -0.3253 C 0 0 0.5049 -0.1374 0.0374 C 0 0 1.3983 -0.9126 1.0182 C 0 0 3 0 0 0 2.6911 -0.1545 1.2488 C 0 0 2.9961 0.4695 2.2550 O 0 0 3.4990 -0.2542 0.1605 O 0 0 0.7510 -1.0882 2.3179 N 0 0 -0.7839 2.2240 -2.0911 H 0 0 -1.8069 3.0379 -1.1148 H 0 0 -2.9485 1.2421 -2.0652 H 0 0 -2.7980 1.0101 -0.3233 H 0 0 -0.8805 -0.2201 -2.3892 H 0 0 -2.3275 -1.0112 -1.7946 H 0 0 -0.5279 -1.9209 -0.5771 H 0 0 -1.4525 -0.9265 0.5418 H 0 0 0.2625 0.8406 0.4703 H 0 0 1.0710 0.0636 -0.8811 H 0 0 1.6482 -1.9028 0.6195 H 0 0 4.3415 0.2319 0.2871 H 0 0 -0.0981 -1.6408 2.2096 H 0 0 1.3592 -1.6295 2.9318 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 85 > 4.43257 > 2.59764 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8931 0.8319 -2.7534 N 0 0 -1.8733 0.6466 -1.6903 C 0 0 -1.2464 0.0345 -0.4354 C 0 0 -0.1873 0.9380 0.2049 C 0 0 0.3103 0.4260 1.5640 C 0 0 1.0115 -0.9376 1.5161 C 0 0 3 0 0 0 2.2407 -0.9265 0.6352 C 0 0 2.3643 -1.6003 -0.3792 O 0 0 3.1929 -0.0723 1.0861 O 0 0 1.4378 -1.3583 2.8518 N 0 0 -0.4820 -0.0671 -3.0014 H 0 0 -1.3625 1.1734 -3.5910 H 0 0 -2.6712 -0.0116 -2.0514 H 0 0 -2.3303 1.6122 -1.4483 H 0 0 -0.8101 -0.9385 -0.6896 H 0 0 -2.0455 -0.1560 0.2914 H 0 0 -0.6160 1.9366 0.3574 H 0 0 0.6630 1.0655 -0.4748 H 0 0 -0.5438 0.3718 2.2518 H 0 0 0.9905 1.1825 1.9777 H 0 0 0.3304 -1.7041 1.1324 H 0 0 3.9829 -0.0673 0.5047 H 0 0 0.6250 -1.4119 3.4651 H 0 0 2.0442 -0.6465 3.2590 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 86 > 4.43657 > 2.60164 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.4523 1.8135 -2.0563 N 0 0 -0.7153 0.4057 -2.3274 C 0 0 -1.4384 -0.2852 -1.1688 C 0 0 -0.7006 -0.2890 0.1769 C 0 0 0.6468 -1.0253 0.1284 C 0 0 1.3989 -1.0855 1.4697 C 0 0 3 0 0 0 1.8935 0.2751 1.9250 C 0 0 1.9365 1.2820 1.2313 O 0 0 2.3674 0.2375 3.1977 O 0 0 0.5689 -1.6657 2.5229 N 0 0 0.2011 1.8994 -1.2792 H 0 0 0.0134 2.2300 -2.8617 H 0 0 0.2227 -0.1072 -2.5624 H 0 0 -1.3446 0.3375 -3.2219 H 0 0 -1.6480 -1.3220 -1.4606 H 0 0 -2.4152 0.1942 -1.0230 H 0 0 -1.3569 -0.7765 0.9080 H 0 0 -0.5638 0.7394 0.5272 H 0 0 1.2995 -0.5476 -0.6116 H 0 0 0.4734 -2.0502 -0.2252 H 0 0 2.2892 -1.7109 1.3294 H 0 0 2.7180 1.1087 3.4813 H 0 0 0.2483 -2.5896 2.2355 H 0 0 1.1303 -1.8079 3.3618 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 87 > 4.46653 > 2.6316 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7010 0.7062 -2.5829 N 0 0 -2.4743 0.7387 -1.1428 C 0 0 -0.9851 0.5821 -0.8357 C 0 0 -0.7269 0.6212 0.6724 C 0 0 0.7623 0.6051 1.0392 C 0 0 1.5485 -0.6286 0.5755 C 0 0 3 0 0 0 3.0058 -0.4806 0.9567 C 0 0 3.8979 -0.2180 0.1604 O 0 0 3.2160 -0.6301 2.2883 O 0 0 1.0503 -1.8702 1.1623 N 0 0 -2.3870 -0.1871 -2.9600 H 0 0 -3.7016 0.7588 -2.7687 H 0 0 -3.0458 -0.0657 -0.6667 H 0 0 -2.8433 1.6905 -0.7460 H 0 0 -0.4191 1.3846 -1.3250 H 0 0 -0.6282 -0.3679 -1.2506 H 0 0 -1.2451 -0.2128 1.1600 H 0 0 -1.1650 1.5385 1.0860 H 0 0 0.8436 0.7064 2.1300 H 0 0 1.2365 1.5050 0.6249 H 0 0 1.5100 -0.7185 -0.5156 H 0 0 4.1611 -0.5136 2.5238 H 0 0 0.0843 -2.0235 0.8771 H 0 0 1.5791 -2.6595 0.7923 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 88 > 4.47551 > 2.64058 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5358 1.2740 -0.4620 N 0 0 -2.1516 0.4853 -1.6244 C 0 0 -0.6380 0.4566 -1.8488 C 0 0 0.1538 -0.4502 -0.8973 C 0 0 0.2727 0.0808 0.5357 C 0 0 1.1762 -0.7945 1.4151 C 0 0 3 0 0 0 2.6279 -0.6765 1.0003 C 0 0 3.3722 0.2591 1.2580 O 0 0 3.0057 -1.7536 0.2651 O 0 0 1.1028 -0.3423 2.8055 N 0 0 -2.2054 2.2318 -0.5718 H 0 0 -3.5520 1.3253 -0.4072 H 0 0 -2.6305 0.9215 -2.5084 H 0 0 -2.5367 -0.5344 -1.5176 H 0 0 -0.2280 1.4741 -1.8256 H 0 0 -0.4678 0.0852 -2.8680 H 0 0 1.1582 -0.5622 -1.3223 H 0 0 -0.2934 -1.4515 -0.8849 H 0 0 -0.7243 0.1129 0.9882 H 0 0 0.6522 1.1106 0.5097 H 0 0 0.8597 -1.8430 1.3762 H 0 0 3.9409 -1.6875 -0.0236 H 0 0 0.1390 -0.3970 3.1328 H 0 0 1.6391 -0.9743 3.3993 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 89 > 4.53064 > 2.69571 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6703 0.7573 -1.1657 N 0 0 -1.6721 -0.2992 -1.2746 C 0 0 -0.2710 0.2618 -1.5250 C 0 0 0.2616 1.2072 -0.4411 C 0 0 0.3151 0.6308 0.9808 C 0 0 1.1624 -0.6397 1.1232 C 0 0 3 0 0 0 2.6101 -0.4112 0.7501 C 0 0 3.1807 -0.9869 -0.1672 O 0 0 3.2105 0.5128 1.5406 O 0 0 1.1390 -1.1169 2.5061 N 0 0 -2.6846 1.3058 -2.0245 H 0 0 -3.5960 0.3406 -1.0760 H 0 0 -1.9442 -0.9598 -2.1054 H 0 0 -1.6867 -0.9082 -0.3653 H 0 0 -0.2675 0.8018 -2.4810 H 0 0 0.4247 -0.5756 -1.6547 H 0 0 -0.3532 2.1155 -0.4206 H 0 0 1.2659 1.5364 -0.7349 H 0 0 -0.7073 0.4304 1.3249 H 0 0 0.7046 1.4158 1.6430 H 0 0 0.7649 -1.4354 0.4844 H 0 0 4.1471 0.6565 1.2870 H 0 0 0.1760 -1.2916 2.7911 H 0 0 1.6194 -2.0141 2.5671 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 90 > 4.56448 > 2.72955 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6943 1.2562 -2.4579 N 0 0 -1.7658 1.0833 -1.3457 C 0 0 -1.7692 -0.3714 -0.8769 C 0 0 -0.8819 -0.6139 0.3492 C 0 0 0.6099 -0.3999 0.0695 C 0 0 1.5089 -0.8407 1.2334 C 0 0 3 0 0 0 2.9641 -0.7819 0.8251 C 0 0 3.6814 -1.7656 0.6987 O 0 0 3.3874 0.4859 0.5934 O 0 0 1.3455 -0.0083 2.4225 N 0 0 -3.6385 1.0178 -2.1571 H 0 0 -2.7200 2.2390 -2.7263 H 0 0 -2.0557 1.7475 -0.5243 H 0 0 -0.7668 1.3787 -1.6801 H 0 0 -1.4510 -1.0297 -1.6952 H 0 0 -2.7939 -0.6666 -0.6163 H 0 0 -1.0387 -1.6469 0.6836 H 0 0 -1.2122 0.0383 1.1658 H 0 0 0.7961 0.6561 -0.1626 H 0 0 0.8918 -0.9640 -0.8293 H 0 0 1.2832 -1.8804 1.4989 H 0 0 4.3294 0.5119 0.3213 H 0 0 0.3834 -0.0623 2.7532 H 0 0 1.9219 -0.3754 3.1792 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 91 > 4.60767 > 2.77274 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8315 2.1455 -2.2022 N 0 0 -0.8689 1.2817 -1.5252 C 0 0 -1.5386 0.4968 -0.3967 C 0 0 -0.5971 -0.4994 0.2885 C 0 0 0.5470 0.1747 1.0559 C 0 0 1.3755 -0.8350 1.8619 C 0 0 3 0 0 0 2.1022 -1.8298 0.9838 C 0 0 1.9558 -3.0430 1.0534 O 0 0 2.9426 -1.2274 0.1061 O 0 0 2.3882 -0.1622 2.6747 N 0 0 -2.2547 2.7800 -1.5257 H 0 0 -2.5960 1.5810 -2.5712 H 0 0 -0.0596 1.9073 -1.1367 H 0 0 -0.4313 0.5952 -2.2578 H 0 0 -2.3892 -0.0660 -0.8027 H 0 0 -1.9470 1.1883 0.3509 H 0 0 -0.1936 -1.1904 -0.4610 H 0 0 -1.1898 -1.1019 0.9881 H 0 0 0.1219 0.9206 1.7401 H 0 0 1.1923 0.7177 0.3552 H 0 0 0.7178 -1.3997 2.5329 H 0 0 3.4097 -1.8799 -0.4580 H 0 0 1.9323 0.4895 3.3127 H 0 0 2.9848 0.4093 2.0767 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 92 > 4.62241 > 2.78748 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4126 0.1028 -0.0443 N 0 0 -2.0106 0.2344 -1.4377 C 0 0 -0.5612 -0.1926 -1.6819 C 0 0 0.5052 0.8013 -1.2044 C 0 0 0.6480 0.9986 0.3100 C 0 0 0.9672 -0.2732 1.1050 C 0 0 3 0 0 0 2.3449 -0.8011 0.7628 C 0 0 3.4021 -0.4093 1.2367 O 0 0 2.2641 -1.7726 -0.1824 O 0 0 0.9783 0.0368 2.5370 N 0 0 -3.4023 0.3278 0.0463 H 0 0 -2.3104 -0.8667 0.2529 H 0 0 -2.1584 1.2695 -1.7636 H 0 0 -2.6706 -0.3939 -2.0467 H 0 0 -0.4346 -0.3023 -2.7672 H 0 0 -0.3801 -1.1889 -1.2633 H 0 0 0.3016 1.7792 -1.6594 H 0 0 1.4733 0.4832 -1.6106 H 0 0 -0.2646 1.4659 0.6979 H 0 0 1.4473 1.7360 0.4698 H 0 0 0.2201 -1.0554 0.9406 H 0 0 3.1494 -2.1167 -0.4274 H 0 0 0.0668 0.3988 2.8149 H 0 0 1.1168 -0.8206 3.0710 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 93 > 4.65853 > 2.8236 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7809 0.1529 -2.9385 N 0 0 -1.7518 0.3849 -1.8759 C 0 0 -1.1886 0.0525 -0.4918 C 0 0 -0.0389 0.9721 -0.0673 C 0 0 0.3800 0.7873 1.3983 C 0 0 0.9161 -0.6094 1.7384 C 0 0 3 0 0 0 2.1484 -0.9691 0.9389 C 0 0 2.2089 -1.9076 0.1554 O 0 0 3.1841 -0.1264 1.1776 O 0 0 1.2746 -0.7065 3.1542 N 0 0 -1.2061 0.3767 -3.8374 H 0 0 0.0066 0.7907 -2.8337 H 0 0 -2.6278 -0.2461 -2.0621 H 0 0 -2.0888 1.4269 -1.9072 H 0 0 -0.8596 -0.9933 -0.4799 H 0 0 -2.0033 0.1364 0.2380 H 0 0 -0.3491 2.0161 -0.2005 H 0 0 0.8293 0.8196 -0.7181 H 0 0 -0.4822 1.0120 2.0400 H 0 0 1.1395 1.5464 1.6277 H 0 0 0.1533 -1.3691 1.5393 H 0 0 3.9766 -0.3643 0.6508 H 0 0 0.4546 -0.5044 3.7255 H 0 0 1.9572 0.0150 3.3861 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 94 > 4.67774 > 2.84281 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.3056 -0.3063 -1.0717 N 0 0 -2.4696 0.8495 -1.3734 C 0 0 -1.1371 0.8164 -0.6191 C 0 0 -0.2381 -0.3536 -1.0285 C 0 0 1.2073 -0.2546 -0.5210 C 0 0 1.3765 -0.4148 0.9967 C 0 0 3 0 0 0 2.8260 -0.7157 1.3290 C 0 0 3.6437 0.0746 1.7780 O 0 0 3.1176 -2.0129 1.0482 O 0 0 0.9946 0.7958 1.7204 N 0 0 -2.8518 -1.1571 -1.4006 H 0 0 -4.1794 -0.2344 -1.5916 H 0 0 -3.0144 1.7564 -1.0893 H 0 0 -2.2917 0.9018 -2.4532 H 0 0 -1.3413 0.7755 0.4566 H 0 0 -0.6132 1.7606 -0.8119 H 0 0 -0.6729 -1.3005 -0.6875 H 0 0 -0.2017 -0.4021 -2.1243 H 0 0 1.7808 -1.0421 -1.0282 H 0 0 1.6542 0.6904 -0.8577 H 0 0 0.7637 -1.2432 1.3703 H 0 0 4.0530 -2.2278 1.2512 H 0 0 1.5702 1.5809 1.4189 H 0 0 1.1651 0.6741 2.7177 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 95 > 4.87429 > 3.03936 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1057 1.5013 -1.1905 N 0 0 -1.6588 1.3907 -1.3340 C 0 0 -1.1643 0.0733 -0.7363 C 0 0 0.3535 -0.0666 -0.8947 C 0 0 0.9044 -1.3891 -0.3383 C 0 0 1.3993 -1.3620 1.1173 C 0 0 3 0 0 0 2.5751 -0.4214 1.3065 C 0 0 2.5848 0.5941 1.9878 O 0 0 3.6581 -0.8647 0.6165 O 0 0 0.3507 -0.9934 2.0645 N 0 0 -3.3554 1.4818 -0.2025 H 0 0 -3.4120 2.4065 -1.5448 H 0 0 -1.1788 2.2378 -0.8317 H 0 0 -1.4012 1.4430 -2.3972 H 0 0 -1.6602 -0.7673 -1.2383 H 0 0 -1.4459 0.0248 0.3204 H 0 0 0.8646 0.7919 -0.4451 H 0 0 0.5818 -0.0335 -1.9681 H 0 0 1.7490 -1.6848 -0.9749 H 0 0 0.1539 -2.1815 -0.4538 H 0 0 1.7431 -2.3670 1.3909 H 0 0 4.4306 -0.2710 0.7309 H 0 0 0.7085 -1.0605 3.0168 H 0 0 0.0859 -0.0185 1.9306 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 96 > 4.94654 > 3.11161 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1132 1.7017 -1.2555 N 0 0 -1.6389 0.4875 -1.9078 C 0 0 -1.7338 -0.7376 -0.9954 C 0 0 -0.9132 -0.6725 0.2991 C 0 0 0.5918 -0.5105 0.0556 C 0 0 1.4265 -0.6535 1.3386 C 0 0 3 0 0 0 2.9148 -0.7194 1.0658 C 0 0 3.7034 -1.3787 1.7316 O 0 0 3.2966 0.0814 0.0415 O 0 0 1.2228 0.4569 2.2637 N 0 0 -1.5029 1.9348 -0.4737 H 0 0 -2.0452 2.4824 -1.9073 H 0 0 -0.6118 0.6327 -2.2576 H 0 0 -2.2541 0.3097 -2.7969 H 0 0 -1.4206 -1.6196 -1.5681 H 0 0 -2.7855 -0.9046 -0.7287 H 0 0 -1.0880 -1.6022 0.8550 H 0 0 -1.2861 0.1405 0.9316 H 0 0 0.7853 0.4653 -0.4069 H 0 0 0.9213 -1.2669 -0.6687 H 0 0 1.1512 -1.5952 1.8295 H 0 0 4.2661 0.0504 -0.1046 H 0 0 0.2397 0.5162 2.5241 H 0 0 1.7300 0.2792 3.1303 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 97 > 5.02035 > 3.18542 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7456 1.7909 -1.6776 N 0 0 -1.6530 0.6606 -1.8137 C 0 0 -1.8523 -0.1176 -0.5097 C 0 0 -0.5985 -0.8282 0.0175 C 0 0 0.1857 0.0054 1.0404 C 0 0 1.3765 -0.7596 1.6323 C 0 0 3 0 0 0 2.4636 -0.9625 0.5977 C 0 0 3.2908 -0.1297 0.2543 O 0 0 2.3889 -2.2083 0.0626 O 0 0 1.9720 0.0171 2.7209 N 0 0 0.2013 1.4515 -1.5154 H 0 0 -0.7087 2.3002 -2.5600 H 0 0 -1.2846 -0.0098 -2.5984 H 0 0 -2.6266 1.0377 -2.1461 H 0 0 -2.6100 -0.8861 -0.7117 H 0 0 -2.2796 0.5357 0.2608 H 0 0 0.0422 -1.1269 -0.8194 H 0 0 -0.9184 -1.7535 0.5138 H 0 0 -0.4985 0.2906 1.8506 H 0 0 0.5353 0.9361 0.5809 H 0 0 1.0595 -1.7283 2.0351 H 0 0 3.0778 -2.3530 -0.6205 H 0 0 1.2731 0.1845 3.4438 H 0 0 2.7120 -0.5267 3.1639 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 98 > 5.02272 > 3.18779 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6307 1.6220 -1.5915 N 0 0 -0.4594 0.7613 -1.7024 C 0 0 -0.6984 -0.6143 -1.0769 C 0 0 -1.0532 -0.6093 0.4140 C 0 0 -0.0326 0.0285 1.3680 C 0 0 1.2401 -0.8021 1.5877 C 0 0 3 0 0 0 2.2214 -0.6620 0.4448 C 0 0 2.7135 0.3872 0.0536 O 0 0 2.5048 -1.8726 -0.0996 O 0 0 1.9494 -0.3153 2.7728 N 0 0 -2.4246 1.1828 -2.0557 H 0 0 -1.4569 2.4959 -2.0862 H 0 0 0.3976 1.2564 -1.2374 H 0 0 -0.2152 0.6313 -2.7628 H 0 0 0.1822 -1.2407 -1.2483 H 0 0 -1.5173 -1.1085 -1.6167 H 0 0 -1.2376 -1.6438 0.7304 H 0 0 -2.0093 -0.0862 0.5430 H 0 0 -0.5449 0.1393 2.3340 H 0 0 0.2119 1.0457 1.0405 H 0 0 0.9826 -1.8561 1.7411 H 0 0 3.1426 -1.7980 -0.8411 H 0 0 1.3399 -0.3803 3.5874 H 0 0 2.7452 -0.9222 2.9683 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 99 > 5.08682 > 3.25189 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2365 0.4350 -0.3988 N 0 0 -2.3889 0.8030 -1.5264 C 0 0 -0.9036 0.7693 -1.1588 C 0 0 -0.4072 -0.6384 -0.8060 C 0 0 1.0990 -0.6903 -0.5136 C 0 0 1.4699 -0.6047 0.9753 C 0 0 3 0 0 0 2.9726 -0.7398 1.1338 C 0 0 3.7590 0.1628 1.3825 O 0 0 3.3541 -2.0316 0.9526 O 0 0 1.0779 0.6649 1.5818 N 0 0 -3.0797 1.0813 0.3735 H 0 0 -4.2152 0.5371 -0.6638 H 0 0 -2.6549 1.8129 -1.8575 H 0 0 -2.5841 0.1227 -2.3623 H 0 0 -0.7181 1.4654 -0.3345 H 0 0 -0.3312 1.1442 -2.0165 H 0 0 -0.6072 -1.2887 -1.6675 H 0 0 -0.9703 -1.0565 0.0361 H 0 0 1.6304 0.0797 -1.0882 H 0 0 1.4732 -1.6496 -0.8966 H 0 0 0.9931 -1.4151 1.5392 H 0 0 4.3243 -2.1409 1.0466 H 0 0 0.0619 0.7422 1.5852 H 0 0 1.3564 0.6752 2.5629 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 100 > 5.10613 > 3.2712 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6819 -0.3540 -2.6599 N 0 0 -1.6898 0.7849 -1.7496 C 0 0 -0.6361 0.6539 -0.6459 C 0 0 -0.8962 -0.5190 0.3032 C 0 0 -0.0381 -0.5058 1.5772 C 0 0 1.4480 -0.8167 1.3513 C 0 0 3 0 0 0 2.2109 0.3799 0.8238 C 0 0 2.2132 1.4969 1.3220 O 0 0 2.9210 0.0499 -0.2848 O 0 0 2.0738 -1.1656 2.6277 N 0 0 -2.3933 -0.2167 -3.3768 H 0 0 -1.9479 -1.2000 -2.1583 H 0 0 -2.6870 0.8963 -1.3095 H 0 0 -1.4859 1.6931 -2.3273 H 0 0 -0.6254 1.5887 -0.0723 H 0 0 0.3501 0.5512 -1.1106 H 0 0 -1.9488 -0.4920 0.6129 H 0 0 -0.7484 -1.4705 -0.2210 H 0 0 -0.4586 -1.2699 2.2457 H 0 0 -0.1641 0.4558 2.0913 H 0 0 1.5517 -1.6651 0.6661 H 0 0 3.4254 0.8148 -0.6351 H 0 0 3.0682 -1.3428 2.4921 H 0 0 2.0002 -0.3862 3.2805 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 101 > 5.10994 > 3.27501 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1036 1.5477 -1.4111 N 0 0 -1.6828 1.2650 -1.5841 C 0 0 -1.2503 0.0731 -0.7287 C 0 0 0.2403 -0.2277 -0.9189 C 0 0 0.7255 -1.4400 -0.1084 C 0 0 1.3066 -1.1410 1.2834 C 0 0 3 0 0 0 2.5586 -0.2865 1.2112 C 0 0 2.6827 0.8502 1.6446 O 0 0 3.5647 -0.9633 0.5987 O 0 0 0.3470 -0.4877 2.1695 N 0 0 -3.2980 1.7287 -0.4269 H 0 0 -3.6479 0.7210 -1.6552 H 0 0 -1.4881 1.0632 -2.6430 H 0 0 -1.1080 2.1563 -1.3103 H 0 0 -1.4687 0.2830 0.3230 H 0 0 -1.8369 -0.8116 -1.0069 H 0 0 0.8404 0.6608 -0.6937 H 0 0 0.4033 -0.4485 -1.9820 H 0 0 -0.0864 -2.1726 -0.0149 H 0 0 1.5069 -1.9362 -0.6992 H 0 0 1.5901 -2.0887 1.7573 H 0 0 4.3852 -0.4280 0.5475 H 0 0 0.1497 0.4549 1.8363 H 0 0 0.7547 -0.3793 3.0976 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 102 > 5.36419 > 3.52926 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.4166 1.5432 -1.4080 N 0 0 -2.5758 0.3518 -1.4542 C 0 0 -1.1761 0.6441 -0.9114 C 0 0 -0.2921 -0.6058 -0.9706 C 0 0 1.1369 -0.3635 -0.4672 C 0 0 1.3668 -0.7150 1.0111 C 0 0 3 0 0 0 2.8289 -0.5187 1.3642 C 0 0 3.3024 0.4144 1.9969 O 0 0 3.5783 -1.5362 0.8639 O 0 0 0.5864 0.1055 1.9326 N 0 0 -2.9783 2.2910 -1.9447 H 0 0 -3.4727 1.8843 -0.4490 H 0 0 -2.5160 0.0004 -2.4899 H 0 0 -3.0517 -0.4411 -0.8671 H 0 0 -1.2542 1.0110 0.1168 H 0 0 -0.7117 1.4441 -1.5019 H 0 0 -0.7574 -1.4327 -0.4211 H 0 0 -0.2315 -0.9245 -2.0194 H 0 0 1.4474 0.6695 -0.6715 H 0 0 1.8068 -0.9934 -1.0683 H 0 0 1.1148 -1.7648 1.2022 H 0 0 4.5295 -1.4258 1.0766 H 0 0 -0.4052 -0.0982 1.8194 H 0 0 0.7021 1.0917 1.7015 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 103 > 5.37705 > 3.54212 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2574 0.1825 -1.2258 N 0 0 -2.2227 1.0667 -1.7493 C 0 0 -0.8148 0.6835 -1.2843 C 0 0 -0.6166 0.8242 0.2281 C 0 0 0.8446 0.6614 0.6675 C 0 0 1.4904 -0.6909 0.3367 C 0 0 3 0 0 0 2.9387 -0.6878 0.7762 C 0 0 3.8867 -0.5933 0.0072 O 0 0 3.0768 -0.7592 2.1236 O 0 0 0.8204 -1.8129 0.9897 N 0 0 -3.2912 0.2515 -0.2100 H 0 0 -3.0179 -0.7860 -1.4347 H 0 0 -2.4497 2.0981 -1.4584 H 0 0 -2.2587 1.0294 -2.8436 H 0 0 -0.0960 1.3300 -1.8028 H 0 0 -0.5995 -0.3445 -1.5984 H 0 0 -1.2446 0.1035 0.7630 H 0 0 -0.9534 1.8204 0.5416 H 0 0 0.8953 0.8407 1.7500 H 0 0 1.4414 1.4617 0.2095 H 0 0 1.4834 -0.8630 -0.7453 H 0 0 4.0190 -0.7371 2.3956 H 0 0 -0.1452 -1.8719 0.6700 H 0 0 1.2620 -2.6871 0.7058 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 104 > 5.41362 > 3.57869 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6581 1.0103 -2.8876 N 0 0 -1.9250 0.2911 -1.6474 C 0 0 -0.7178 0.3780 -0.7127 C 0 0 -0.9800 -0.3711 0.5948 C 0 0 0.0976 -0.1738 1.6706 C 0 0 1.4432 -0.8464 1.3594 C 0 0 3 0 0 0 2.2904 -0.1171 0.3388 C 0 0 2.8627 -0.6648 -0.5947 O 0 0 2.3852 1.2108 0.5954 O 0 0 2.2695 -0.9371 2.5648 N 0 0 -2.4501 0.8997 -3.5194 H 0 0 -0.8560 0.5951 -3.3598 H 0 0 -2.1522 -0.7560 -1.8761 H 0 0 -2.8070 0.7271 -1.1664 H 0 0 -0.4924 1.4296 -0.4967 H 0 0 0.1542 -0.0496 -1.2184 H 0 0 -1.9332 -0.0233 1.0136 H 0 0 -1.1035 -1.4415 0.3894 H 0 0 -0.3036 -0.6079 2.5968 H 0 0 0.2233 0.8980 1.8675 H 0 0 1.2661 -1.8608 0.9839 H 0 0 2.9507 1.6697 -0.0617 H 0 0 1.7782 -1.4812 3.2733 H 0 0 2.3936 -0.0079 2.9667 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 105 > 5.44675 > 3.61182 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2521 0.2689 -0.5130 N 0 0 -1.9285 -0.2565 -0.8293 C 0 0 -0.9882 0.8830 -1.2247 C 0 0 0.4270 0.3985 -1.5542 C 0 0 1.4632 0.5463 -0.4305 C 0 0 1.2483 -0.3619 0.7885 C 0 0 3 0 0 0 2.5868 -0.7224 1.4141 C 0 0 3.0543 -0.2283 2.4319 O 0 0 3.2388 -1.6763 0.6963 O 0 0 0.4553 0.3025 1.8221 N 0 0 -3.6364 0.7457 -1.3278 H 0 0 -3.8834 -0.5053 -0.3112 H 0 0 -2.0146 -0.9735 -1.6535 H 0 0 -1.5495 -0.8008 0.0387 H 0 0 -1.3982 1.3615 -2.1246 H 0 0 -0.9606 1.6609 -0.4529 H 0 0 0.4114 -0.6375 -1.9135 H 0 0 0.7917 1.0030 -2.3954 H 0 0 2.4449 0.3346 -0.8753 H 0 0 1.5153 1.5986 -0.1197 H 0 0 0.7469 -1.2955 0.5093 H 0 0 2.7656 -1.9927 -0.1028 H 0 0 -0.4532 0.5730 1.4530 H 0 0 0.2694 -0.3497 2.5833 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 106 > 5.61804 > 3.78311 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1820 1.7137 -2.3064 N 0 0 -1.3012 0.9770 -1.0516 C 0 0 -0.7050 -0.4246 -1.1830 C 0 0 -0.8749 -1.2787 0.0760 C 0 0 -0.2067 -0.7666 1.3603 C 0 0 1.3257 -0.8575 1.3640 C 0 0 3 0 0 0 1.9736 0.2712 0.5909 C 0 0 1.8102 1.4643 0.8044 O 0 0 2.7885 -0.2132 -0.3804 O 0 0 1.8171 -0.7418 2.7387 N 0 0 -0.2006 1.7691 -2.5768 H 0 0 -1.6480 1.1968 -3.0513 H 0 0 -2.3595 0.9141 -0.7768 H 0 0 -0.7938 1.5480 -0.2693 H 0 0 0.3509 -0.3662 -1.4641 H 0 0 -1.2063 -0.9478 -2.0084 H 0 0 -1.9497 -1.3834 0.2738 H 0 0 -0.5072 -2.2904 -0.1364 H 0 0 -0.5416 0.2534 1.5823 H 0 0 -0.5915 -1.3931 2.1774 H 0 0 1.6458 -1.8251 0.9625 H 0 0 3.2198 0.5076 -0.8869 H 0 0 1.5434 0.1564 3.1355 H 0 0 2.8359 -0.7692 2.7486 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 107 > 5.64288 > 3.80795 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.3782 0.0187 -2.5211 N 0 0 -2.4143 0.4084 -1.5755 C 0 0 -1.8805 1.0836 -0.3078 C 0 0 -1.0129 0.1837 0.5826 C 0 0 0.4897 0.3444 0.3173 C 0 0 1.3560 -0.6354 1.1227 C 0 0 3 0 0 0 2.8083 -0.5010 0.7081 C 0 0 3.6974 0.0431 1.3472 O 0 0 3.0089 -1.0759 -0.5070 O 0 0 1.2818 -0.3739 2.5597 N 0 0 -0.7962 -0.7116 -2.1143 H 0 0 -0.7609 0.8095 -2.7001 H 0 0 -3.0052 -0.4749 -1.3088 H 0 0 -3.0964 1.1008 -2.0814 H 0 0 -1.3451 2.0060 -0.5638 H 0 0 -2.7553 1.3918 0.2797 H 0 0 -1.2122 0.4606 1.6249 H 0 0 -1.3119 -0.8653 0.4729 H 0 0 0.6949 0.2044 -0.7492 H 0 0 0.7896 1.3771 0.5420 H 0 0 1.0428 -1.6705 0.9428 H 0 0 3.9429 -0.9980 -0.7966 H 0 0 0.3273 -0.5117 2.8881 H 0 0 1.8494 -1.0569 3.0607 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 108 > 5.67567 > 3.84074 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1277 -0.0749 -2.8964 N 0 0 -1.3796 0.8850 -1.8284 C 0 0 -0.4705 0.6583 -0.6169 C 0 0 -0.7198 -0.6790 0.0856 C 0 0 -0.0363 -0.8141 1.4549 C 0 0 1.4931 -0.9436 1.3948 C 0 0 3 0 0 0 2.2178 0.3564 1.1196 C 0 0 3.1210 0.4770 0.3018 O 0 0 1.7886 1.3704 1.9105 O 0 0 2.0102 -1.4249 2.6769 N 0 0 -1.3625 -1.0145 -2.5801 H 0 0 -1.7499 0.1219 -3.6794 H 0 0 -1.2040 1.8934 -2.2186 H 0 0 -2.4317 0.8314 -1.5273 H 0 0 0.5733 0.7246 -0.9418 H 0 0 -0.6392 1.4771 0.0931 H 0 0 -0.4036 -1.5087 -0.5574 H 0 0 -1.7997 -0.7975 0.2412 H 0 0 -0.4465 -1.7220 1.9186 H 0 0 -0.3420 0.0197 2.0991 H 0 0 1.7668 -1.6607 0.6121 H 0 0 2.2780 2.2022 1.7351 H 0 0 3.0086 -1.6145 2.5942 H 0 0 1.5736 -2.3161 2.9098 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 109 > 5.70341 > 3.86848 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9506 -0.9680 -1.2869 N 0 0 -1.1405 0.1497 -1.7544 C 0 0 -1.2656 1.3663 -0.8387 C 0 0 -0.8258 1.1619 0.6178 C 0 0 0.6717 0.8701 0.7919 C 0 0 1.0383 -0.6177 0.8987 C 0 0 3 0 0 0 2.5451 -0.7792 0.8452 C 0 0 3.2835 -1.0155 1.7906 O 0 0 2.9922 -0.6176 -0.4282 O 0 0 0.5791 -1.1934 2.1633 N 0 0 -2.9296 -0.6882 -1.2435 H 0 0 -1.8996 -1.7291 -1.9627 H 0 0 -1.4721 0.4282 -2.7612 H 0 0 -0.0951 -0.1608 -1.8411 H 0 0 -2.3107 1.7029 -0.8359 H 0 0 -0.6850 2.1899 -1.2732 H 0 0 -1.4475 0.4016 1.1008 H 0 0 -1.0406 2.1013 1.1444 H 0 0 1.0132 1.3741 1.7075 H 0 0 1.2354 1.3458 -0.0208 H 0 0 0.6090 -1.2043 0.0820 H 0 0 3.9666 -0.7146 -0.4867 H 0 0 -0.4363 -1.1412 2.2222 H 0 0 0.8098 -2.1862 2.1901 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 110 > 5.82473 > 3.9898 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0047 2.0975 -0.1281 N 0 0 -1.4053 1.4159 -1.2691 C 0 0 -0.2999 0.4420 -0.8506 C 0 0 -0.8126 -0.7377 -0.0212 C 0 0 0.2269 -1.8449 0.2254 C 0 0 1.4732 -1.4769 1.0502 C 0 0 3 0 0 0 2.5206 -0.7241 0.2501 C 0 0 2.6859 -0.8347 -0.9581 O 0 0 3.3279 0.0380 1.0302 O 0 0 1.1175 -0.7236 2.2512 N 0 0 -2.7237 2.7395 -0.4596 H 0 0 -2.4833 1.4227 0.4665 H 0 0 -0.9768 2.1702 -1.9379 H 0 0 -2.1830 0.8870 -1.8310 H 0 0 0.4660 0.9919 -0.2922 H 0 0 0.1762 0.0602 -1.7617 H 0 0 -1.6614 -1.1936 -0.5471 H 0 0 -1.2053 -0.3839 0.9387 H 0 0 0.5322 -2.2627 -0.7423 H 0 0 -0.2934 -2.6572 0.7515 H 0 0 1.9587 -2.4107 1.3615 H 0 0 4.0213 0.4906 0.5043 H 0 0 0.4469 -1.2572 2.8030 H 0 0 1.9420 -0.6082 2.8394 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 111 > 5.83653 > 4.0016 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1204 1.7756 -1.0255 N 0 0 -1.4141 0.8033 -1.8509 C 0 0 -0.3030 0.0839 -1.0806 C 0 0 -0.8261 -0.7996 0.0544 C 0 0 0.2369 -1.7038 0.7021 C 0 0 1.4038 -1.0155 1.4326 C 0 0 3 0 0 0 2.4748 -0.4936 0.4922 C 0 0 2.7330 -0.9746 -0.6039 O 0 0 3.1898 0.5278 1.0276 O 0 0 0.9311 0.0579 2.3048 N 0 0 -2.8401 2.2321 -1.5848 H 0 0 -2.6116 1.2983 -0.2713 H 0 0 -2.1277 0.0759 -2.2535 H 0 0 -0.9699 1.3291 -2.7031 H 0 0 0.2534 -0.5378 -1.7924 H 0 0 0.3972 0.8294 -0.6872 H 0 0 -1.6150 -1.4511 -0.3433 H 0 0 -1.3018 -0.1836 0.8256 H 0 0 -0.2868 -2.3366 1.4319 H 0 0 0.6286 -2.3885 -0.0608 H 0 0 1.9030 -1.7692 2.0548 H 0 0 3.9002 0.8314 0.4232 H 0 0 0.2436 -0.3119 2.9601 H 0 0 1.7051 0.4050 2.8702 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 112 > 5.83655 > 4.00162 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3693 1.5153 -0.6976 N 0 0 -2.2801 0.3458 -1.5608 C 0 0 -0.8358 -0.0471 -1.8796 C 0 0 -0.0773 -0.7513 -0.7470 C 0 0 0.2900 0.1550 0.4335 C 0 0 1.1880 -0.5595 1.4543 C 0 0 3 0 0 0 2.5539 -0.9053 0.9023 C 0 0 3.0438 -2.0266 0.9368 O 0 0 3.1906 0.1721 0.3801 O 0 0 1.4082 0.2863 2.6262 N 0 0 -1.9077 2.3074 -1.1425 H 0 0 -3.3469 1.7796 -0.5837 H 0 0 -2.7992 0.5718 -2.4992 H 0 0 -2.8056 -0.4941 -1.0941 H 0 0 -0.2686 0.8270 -2.2233 H 0 0 -0.8669 -0.7407 -2.7302 H 0 0 0.8409 -1.1661 -1.1806 H 0 0 -0.6642 -1.6051 -0.3871 H 0 0 -0.6280 0.4685 0.9430 H 0 0 0.7769 1.0639 0.0586 H 0 0 0.7042 -1.4898 1.7749 H 0 0 4.0782 -0.0611 0.0337 H 0 0 0.5115 0.5375 3.0408 H 0 0 1.9115 -0.2404 3.3396 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 113 > 5.88596 > 4.05103 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4889 2.0282 -0.7048 N 0 0 -1.5093 0.9764 -1.7118 C 0 0 -1.5970 -0.4252 -1.1033 C 0 0 -0.3003 -0.9524 -0.4756 C 0 0 0.0976 -0.2643 0.8350 C 0 0 1.2465 -0.9946 1.5448 C 0 0 3 0 0 0 2.5295 -0.9809 0.7432 C 0 0 3.1045 -1.9873 0.3499 O 0 0 2.9758 0.2772 0.5027 O 0 0 1.5426 -0.3854 2.8413 N 0 0 -1.5098 2.9379 -1.1635 H 0 0 -2.3318 1.9749 -0.1345 H 0 0 -2.3806 1.1357 -2.3572 H 0 0 -0.6186 1.0583 -2.3437 H 0 0 -2.4145 -0.4745 -0.3731 H 0 0 -1.8715 -1.1156 -1.9118 H 0 0 -0.4398 -2.0234 -0.2803 H 0 0 0.5145 -0.8718 -1.2050 H 0 0 0.3877 0.7728 0.6338 H 0 0 -0.7749 -0.2331 1.5002 H 0 0 0.9704 -2.0416 1.7155 H 0 0 3.8065 0.2759 -0.0187 H 0 0 1.7597 0.6031 2.7148 H 0 0 0.7079 -0.4116 3.4262 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 114 > 6.00788 > 4.17295 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0933 2.0713 -1.1801 N 0 0 -1.3828 0.8354 -1.4868 C 0 0 -0.7674 0.2465 -0.2165 C 0 0 -0.0177 -1.0517 -0.5208 C 0 0 0.4486 -1.8339 0.7165 C 0 0 1.5465 -1.2043 1.5857 C 0 0 3 0 0 0 2.7776 -0.8773 0.7675 C 0 0 3.5574 -1.7272 0.3537 O 0 0 2.9100 0.4411 0.4860 O 0 0 1.0918 -0.0267 2.3195 N 0 0 -1.4434 2.7538 -0.7918 H 0 0 -2.4524 2.4776 -2.0430 H 0 0 -0.6009 1.0396 -2.2266 H 0 0 -2.0854 0.1225 -1.9315 H 0 0 -1.5560 0.0532 0.5212 H 0 0 -0.0810 0.9814 0.2172 H 0 0 0.8348 -0.8413 -1.1773 H 0 0 -0.6835 -1.7127 -1.0910 H 0 0 0.8224 -2.8034 0.3595 H 0 0 -0.4232 -2.0644 1.3430 H 0 0 1.8594 -1.9402 2.3371 H 0 0 3.7001 0.6191 -0.0673 H 0 0 0.2794 -0.2681 2.8855 H 0 0 1.8159 0.2728 2.9714 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 115 > 6.04125 > 4.20632 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3469 1.6736 -1.5389 N 0 0 -1.5018 0.4964 -1.7009 C 0 0 -0.8812 0.0990 -0.3606 C 0 0 0.0073 -1.1369 -0.5118 C 0 0 0.4993 -1.7467 0.8103 C 0 0 1.4811 -0.9176 1.6529 C 0 0 3 0 0 0 2.6947 -0.5056 0.8429 C 0 0 3.4164 -1.3040 0.2562 O 0 0 2.9146 0.8303 0.8208 O 0 0 0.8413 0.2445 2.2645 N 0 0 -1.7866 2.4548 -1.2004 H 0 0 -2.7110 1.9559 -2.4479 H 0 0 -0.7157 0.7112 -2.4331 H 0 0 -2.1092 -0.3257 -2.0943 H 0 0 -1.6750 -0.1038 0.3688 H 0 0 -0.2891 0.9393 0.0175 H 0 0 0.8605 -0.8997 -1.1581 H 0 0 -0.5633 -1.9150 -1.0358 H 0 0 0.9921 -2.6965 0.5613 H 0 0 -0.3696 -2.0173 1.4246 H 0 0 1.8549 -1.5442 2.4721 H 0 0 3.7044 1.0618 0.2871 H 0 0 0.0477 -0.0577 2.8281 H 0 0 1.4921 0.6961 2.9059 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 116 > 6.08549 > 4.25056 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2986 0.4655 0.1870 N 0 0 -1.7144 1.0050 -1.0322 C 0 0 -0.1838 0.9836 -1.0235 C 0 0 0.4550 -0.3911 -1.2523 C 0 0 0.3136 -1.4554 -0.1545 C 0 0 1.0671 -1.2225 1.1635 C 0 0 3 0 0 0 2.5563 -1.0619 0.9282 C 0 0 3.2985 -2.0085 0.6896 O 0 0 2.9955 0.2204 0.9482 O 0 0 0.5557 -0.0975 1.9387 N 0 0 -1.9887 1.0152 0.9872 H 0 0 -3.3123 0.5627 0.1493 H 0 0 -2.0935 0.4472 -1.8953 H 0 0 -2.0516 2.0417 -1.1454 H 0 0 0.2054 1.4572 -0.1171 H 0 0 0.1475 1.6277 -1.8495 H 0 0 1.5207 -0.2403 -1.4639 H 0 0 0.0331 -0.8088 -2.1761 H 0 0 -0.7449 -1.6445 0.0536 H 0 0 0.6916 -2.3952 -0.5816 H 0 0 0.9484 -2.1153 1.7905 H 0 0 2.2955 0.8839 1.1272 H 0 0 -0.4399 -0.2283 2.1130 H 0 0 1.0039 -0.0789 2.8543 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 117 > 6.12135 > 4.28642 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3374 1.6979 -0.5964 N 0 0 -1.7546 0.7775 -1.5653 C 0 0 -0.5395 0.0407 -0.9954 C 0 0 -0.8907 -0.8615 0.1902 C 0 0 0.2573 -1.7671 0.6665 C 0 0 1.5201 -1.0901 1.2281 C 0 0 3 0 0 0 2.4362 -0.5390 0.1501 C 0 0 2.5531 -1.0161 -0.9716 O 0 0 3.1843 0.5078 0.5799 O 0 0 1.1903 -0.0557 2.2074 N 0 0 -3.0958 2.2172 -1.0366 H 0 0 -1.6415 2.3880 -0.3171 H 0 0 -2.5160 0.0565 -1.8818 H 0 0 -1.4489 1.3414 -2.4535 H 0 0 -0.1034 -0.5685 -1.7962 H 0 0 0.2169 0.7765 -0.7010 H 0 0 -1.2588 -0.2597 1.0289 H 0 0 -1.7243 -1.5136 -0.1017 H 0 0 -0.1537 -2.4118 1.4557 H 0 0 0.5347 -2.4407 -0.1543 H 0 0 2.1086 -1.8600 1.7429 H 0 0 3.7939 0.8308 -0.1174 H 0 0 0.7269 0.7265 1.7473 H 0 0 2.0480 0.3200 2.6105 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 118 > 6.15957 > 4.32464 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0588 1.5812 -2.0096 N 0 0 -2.2082 0.9697 -1.3571 C 0 0 -1.9562 -0.4844 -0.9515 C 0 0 -1.0559 -0.6788 0.2757 C 0 0 0.4211 -0.3506 0.0365 C 0 0 1.3336 -0.8273 1.1764 C 0 0 3 0 0 0 2.7865 -0.6375 0.8014 C 0 0 3.5703 -1.5572 0.6057 O 0 0 3.1260 0.6706 0.6849 O 0 0 1.0984 -0.1109 2.4275 N 0 0 -0.8142 1.0502 -2.8443 H 0 0 -1.3066 2.5173 -2.3270 H 0 0 -3.0546 1.0001 -2.0527 H 0 0 -2.4884 1.5628 -0.4800 H 0 0 -1.5606 -1.0549 -1.8011 H 0 0 -2.9309 -0.9309 -0.7145 H 0 0 -1.1365 -1.7300 0.5808 H 0 0 -1.4462 -0.0804 1.1072 H 0 0 0.5437 0.7302 -0.0990 H 0 0 0.7499 -0.8203 -0.8997 H 0 0 1.1759 -1.8985 1.3502 H 0 0 4.0673 0.7822 0.4326 H 0 0 0.1367 -0.2530 2.7321 H 0 0 1.6857 -0.5038 3.1626 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 119 > 6.39541 > 4.56048 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4943 1.4666 -2.3239 N 0 0 -2.2377 0.5893 -1.4275 C 0 0 -1.3861 0.1049 -0.2498 C 0 0 -0.2132 -0.7842 -0.6766 C 0 0 0.4608 -1.5506 0.4746 C 0 0 1.3685 -0.7540 1.4283 C 0 0 3 0 0 0 2.5516 -0.1198 0.7187 C 0 0 2.9979 -0.4810 -0.3623 O 0 0 3.1324 0.8579 1.4607 O 0 0 0.6325 0.2715 2.1604 N 0 0 -0.7320 0.9503 -2.7603 H 0 0 -2.1037 1.7650 -3.0845 H 0 0 -2.6268 -0.2664 -1.9904 H 0 0 -3.0999 1.1408 -1.0371 H 0 0 -2.0366 -0.4553 0.4329 H 0 0 -1.0199 0.9782 0.3000 H 0 0 0.5288 -0.1923 -1.2223 H 0 0 -0.5912 -1.5327 -1.3853 H 0 0 1.0702 -2.3441 0.0207 H 0 0 -0.3115 -2.0681 1.0589 H 0 0 1.7900 -1.4595 2.1553 H 0 0 3.9172 1.2382 1.0116 H 0 0 -0.1456 -0.1565 2.6606 H 0 0 1.2349 0.6850 2.8712 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 120 > 6.4513 > 4.61637 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1572 1.4255 -1.7051 N 0 0 -2.7161 0.2215 -1.0091 C 0 0 -1.2045 0.2443 -0.7739 C 0 0 -0.7443 -1.0149 -0.0374 C 0 0 0.7782 -1.1702 0.0707 C 0 0 1.4738 -0.1432 0.9756 C 0 0 3 0 0 0 2.8423 -0.6393 1.3915 C 0 0 3.1766 -0.8462 2.5505 O 0 0 3.6640 -0.8312 0.3292 O 0 0 1.6488 1.1559 0.3341 N 0 0 -2.6610 1.5078 -2.5918 H 0 0 -2.8963 2.2482 -1.1624 H 0 0 -3.2472 0.1485 -0.0539 H 0 0 -2.9946 -0.6539 -1.6056 H 0 0 -0.6813 0.3211 -1.7350 H 0 0 -0.9499 1.1334 -0.1868 H 0 0 -1.1306 -1.8948 -0.5677 H 0 0 -1.1870 -1.0379 0.9660 H 0 0 1.2191 -1.1584 -0.9350 H 0 0 0.9767 -2.1757 0.4663 H 0 0 0.8854 -0.0072 1.8906 H 0 0 4.5484 -1.1529 0.6061 H 0 0 2.1473 1.7896 0.9573 H 0 0 2.2202 1.0589 -0.5042 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 121 > 6.5268 > 4.69187 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5008 1.5940 -1.4331 N 0 0 -1.9768 0.3910 -0.7949 C 0 0 -0.5671 0.0946 -1.3049 C 0 0 0.0232 -1.2015 -0.7425 C 0 0 0.1766 -1.3013 0.7833 C 0 0 1.1923 -0.3661 1.4562 C 0 0 3 0 0 0 2.5740 -0.5337 0.8597 C 0 0 3.2878 -1.5062 1.0749 O 0 0 2.9291 0.4675 0.0192 O 0 0 0.7909 1.0371 1.4279 N 0 0 -2.5435 1.4568 -2.4421 H 0 0 -3.4599 1.7489 -1.1252 H 0 0 -2.6420 -0.4523 -1.0104 H 0 0 -1.9749 0.5471 0.2874 H 0 0 0.1004 0.9382 -1.0997 H 0 0 -0.5966 -0.0029 -2.3986 H 0 0 0.9956 -1.3766 -1.2182 H 0 0 -0.6170 -2.0329 -1.0662 H 0 0 0.4843 -2.3334 1.0021 H 0 0 -0.8028 -1.1841 1.2629 H 0 0 1.2755 -0.6475 2.5135 H 0 0 3.8161 0.3186 -0.3721 H 0 0 -0.1238 1.1405 1.8653 H 0 0 1.4387 1.5914 1.9865 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 122 > 6.67984 > 4.84491 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.5103 0.6594 -2.2033 N 0 0 -1.7778 0.8564 -1.5144 C 0 0 -1.8561 0.1069 -0.1820 C 0 0 -1.0359 0.7164 0.9616 C 0 0 0.4903 0.6381 0.8415 C 0 0 1.0718 -0.7718 0.6716 C 0 0 3 0 0 0 2.5717 -0.6877 0.4892 C 0 0 3.1393 -0.8385 -0.5852 O 0 0 3.2228 -0.3824 1.6391 O 0 0 0.8000 -1.6354 1.8184 N 0 0 -0.3706 -0.3328 -2.3891 H 0 0 -0.5425 1.1195 -3.1120 H 0 0 -2.5834 0.5007 -2.1669 H 0 0 -1.9417 1.9274 -1.3534 H 0 0 -1.6039 -0.9506 -0.3206 H 0 0 -2.9077 0.1197 0.1343 H 0 0 -1.3408 0.2287 1.8959 H 0 0 -1.3182 1.7710 1.0749 H 0 0 0.9186 1.1013 1.7416 H 0 0 0.8267 1.2748 0.0146 H 0 0 0.6667 -1.2515 -0.2255 H 0 0 4.1914 -0.3112 1.5021 H 0 0 -0.2060 -1.7496 1.9333 H 0 0 1.1685 -2.5689 1.6385 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 123 > 6.75857 > 4.92364 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4651 1.5072 -1.8782 N 0 0 -2.1528 0.2827 -1.4870 C 0 0 -1.4832 -0.3891 -0.2858 C 0 0 -0.0624 -0.8815 -0.5916 C 0 0 0.5837 -1.6283 0.5875 C 0 0 1.4720 -0.7891 1.5247 C 0 0 3 0 0 0 2.7571 -0.3255 0.8624 C 0 0 3.1204 -0.6154 -0.2690 O 0 0 3.5100 0.4235 1.7104 O 0 0 0.7941 0.3774 2.0791 N 0 0 -1.4620 2.1631 -1.0981 H 0 0 -1.9817 1.9598 -2.6311 H 0 0 -2.1757 -0.4066 -2.3380 H 0 0 -3.1910 0.5228 -1.2324 H 0 0 -1.4800 0.3043 0.5614 H 0 0 -2.1006 -1.2450 0.0146 H 0 0 -0.1259 -1.5789 -1.4370 H 0 0 0.5730 -0.0529 -0.9209 H 0 0 1.2054 -2.4318 0.1698 H 0 0 -0.1944 -2.1284 1.1783 H 0 0 1.7778 -1.4410 2.3528 H 0 0 4.3532 0.7052 1.2959 H 0 0 -0.0803 0.0888 2.5161 H 0 0 0.5392 1.0226 1.3329 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 124 > 6.91156 > 5.07663 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9354 1.9939 -1.0799 N 0 0 -0.7762 1.1087 -1.1057 C 0 0 -1.1889 -0.3149 -0.7302 C 0 0 -0.0059 -1.2901 -0.7418 C 0 0 0.4518 -1.7866 0.6393 C 0 0 1.2065 -0.7947 1.5372 C 0 0 3 0 0 0 2.4043 -0.1750 0.8446 C 0 0 2.5870 1.0168 0.6409 O 0 0 3.2986 -1.1342 0.4889 O 0 0 0.3468 0.2804 2.0236 N 0 0 -2.3271 2.0179 -0.1393 H 0 0 -1.6379 2.9458 -1.2895 H 0 0 -0.0160 1.4921 -0.4202 H 0 0 -0.3462 1.1189 -2.1132 H 0 0 -1.9235 -0.6613 -1.4699 H 0 0 -1.7034 -0.3332 0.2375 H 0 0 0.8410 -0.8819 -1.3049 H 0 0 -0.3275 -2.1806 -1.2989 H 0 0 1.1100 -2.6492 0.4670 H 0 0 -0.4146 -2.1855 1.1834 H 0 0 1.5837 -1.3306 2.4170 H 0 0 4.0869 -0.7512 0.0484 H 0 0 -0.4518 -0.1161 2.5175 H 0 0 0.8526 0.8436 2.7064 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 125 > 6.96118 > 5.12625 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8332 1.9976 -1.8138 N 0 0 -1.0600 1.0770 -0.7046 C 0 0 -0.6498 -0.3475 -1.0807 C 0 0 -0.8449 -1.3345 0.0751 C 0 0 0.4506 -1.8614 0.7143 C 0 0 1.2991 -0.8764 1.5342 C 0 0 3 0 0 0 2.0894 0.1111 0.6986 C 0 0 2.0771 1.3285 0.8131 O 0 0 2.8889 -0.5393 -0.1867 O 0 0 0.4907 -0.1328 2.4983 N 0 0 0.1522 1.9800 -2.0749 H 0 0 -1.3449 1.6759 -2.6347 H 0 0 -0.5028 1.4298 0.1666 H 0 0 -2.1224 1.1030 -0.4380 H 0 0 -1.2815 -0.6730 -1.9184 H 0 0 0.3803 -0.3749 -1.4520 H 0 0 -1.3689 -2.2111 -0.3298 H 0 0 -1.5133 -0.9236 0.8405 H 0 0 1.0647 -2.3236 -0.0686 H 0 0 0.1607 -2.6824 1.3851 H 0 0 2.0410 -1.4520 2.1026 H 0 0 3.4260 0.0856 -0.7189 H 0 0 1.0992 0.4035 3.1159 H 0 0 -0.0163 -0.7853 3.0949 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 126 > 7.24582 > 5.41089 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2372 1.7864 -1.1603 N 0 0 -2.4314 0.3567 -1.3684 C 0 0 -1.1299 -0.3713 -1.7132 C 0 0 -0.3240 -0.8948 -0.5175 C 0 0 0.2208 0.1889 0.4172 C 0 0 1.1801 -0.3831 1.4714 C 0 0 3 0 0 0 2.4610 -0.9241 0.8742 C 0 0 2.8645 -2.0684 1.0354 O 0 0 3.1244 0.0065 0.1440 O 0 0 1.5670 0.6377 2.4450 N 0 0 -3.1315 2.2186 -0.9319 H 0 0 -1.6302 1.9537 -0.3621 H 0 0 -2.9068 -0.0915 -0.4892 H 0 0 -3.1275 0.2405 -2.2067 H 0 0 -1.3917 -1.2424 -2.3285 H 0 0 -0.4920 0.2594 -2.3453 H 0 0 0.5092 -1.4834 -0.9200 H 0 0 -0.9443 -1.5920 0.0595 H 0 0 0.7170 0.9679 -0.1749 H 0 0 -0.6202 0.6602 0.9387 H 0 0 0.6892 -1.2031 2.0082 H 0 0 3.9550 -0.3518 -0.2353 H 0 0 1.9817 1.4340 1.9613 H 0 0 0.7329 0.9993 2.9066 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 127 > 7.25035 > 5.41542 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8740 1.9412 -1.3437 N 0 0 -0.7974 0.9584 -1.2736 C 0 0 -1.2859 -0.3461 -0.6410 C 0 0 -0.1775 -1.4008 -0.5436 C 0 0 0.3251 -1.6978 0.8786 C 0 0 1.2024 -0.6358 1.5585 C 0 0 3 0 0 0 2.3988 -0.2408 0.7153 C 0 0 2.6549 0.8809 0.3016 O 0 0 3.1982 -1.3160 0.4885 O 0 0 0.4543 0.5723 1.8939 N 0 0 -2.2311 2.1225 -0.4061 H 0 0 -2.6563 1.5538 -1.8700 H 0 0 0.0320 1.3859 -0.7045 H 0 0 -0.4282 0.7688 -2.2875 H 0 0 -1.7398 -0.1611 0.3393 H 0 0 -2.0871 -0.7515 -1.2739 H 0 0 0.6612 -1.1596 -1.2065 H 0 0 -0.5935 -2.3424 -0.9270 H 0 0 -0.5338 -1.9291 1.5225 H 0 0 0.9073 -2.6279 0.8244 H 0 0 1.5912 -1.0473 2.4982 H 0 0 3.9844 -1.0782 -0.0477 H 0 0 1.0395 1.1972 2.4472 H 0 0 -0.3407 0.3304 2.4840 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 128 > 7.39904 > 5.56411 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8771 1.5952 -0.5828 N 0 0 -2.1086 0.3666 -0.4157 C 0 0 -1.0296 0.2664 -1.4952 C 0 0 -0.1675 -0.9920 -1.3519 C 0 0 1.2117 -0.7856 -0.7090 C 0 0 1.1990 -0.3918 0.7738 C 0 0 3 0 0 0 2.5373 -0.7161 1.4113 C 0 0 3.4265 0.0818 1.6718 O 0 0 2.6346 -2.0490 1.6574 O 0 0 0.9560 1.0384 0.9517 N 0 0 -3.6288 1.6195 0.1049 H 0 0 -3.3267 1.5975 -1.4975 H 0 0 -2.7860 -0.4921 -0.4835 H 0 0 -1.6692 0.3572 0.5847 H 0 0 -1.5313 0.2237 -2.4716 H 0 0 -0.4035 1.1661 -1.5140 H 0 0 -0.7120 -1.7802 -0.8183 H 0 0 0.0142 -1.3828 -2.3621 H 0 0 1.7815 -0.0504 -1.2935 H 0 0 1.7617 -1.7293 -0.8252 H 0 0 0.4242 -0.9437 1.3179 H 0 0 3.4956 -2.2818 2.0658 H 0 0 1.6850 1.5789 0.4878 H 0 0 0.9991 1.2785 1.9412 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 129 > 7.46856 > 5.63363 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7886 1.8281 -1.9912 N 0 0 -0.9676 1.1443 -0.7154 C 0 0 -0.7830 -0.3628 -0.8913 C 0 0 -0.9543 -1.1292 0.4252 C 0 0 0.3240 -1.7878 0.9688 C 0 0 1.4182 -0.8765 1.5471 C 0 0 3 0 0 0 2.1905 -0.0886 0.5078 C 0 0 2.3365 1.1253 0.4833 O 0 0 2.7674 -0.9223 -0.3965 O 0 0 0.8925 0.0441 2.5537 N 0 0 -0.8714 2.8339 -1.8496 H 0 0 0.1561 1.6655 -2.3377 H 0 0 -1.9745 1.3554 -0.3391 H 0 0 -0.2547 1.5439 0.0103 H 0 0 0.1831 -0.5872 -1.3559 H 0 0 -1.5461 -0.7195 -1.5965 H 0 0 -1.4275 -0.5068 1.1928 H 0 0 -1.6654 -1.9448 0.2347 H 0 0 0.7492 -2.4272 0.1849 H 0 0 0.0117 -2.4723 1.7700 H 0 0 2.1562 -1.5120 2.0531 H 0 0 3.2896 -0.4293 -1.0646 H 0 0 0.2646 0.7193 2.1211 H 0 0 1.6561 0.5837 2.9598 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 130 > 7.48911 > 5.65418 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6786 1.7813 -1.4290 N 0 0 -1.2975 1.3330 -1.5708 C 0 0 -1.0311 0.0923 -0.7168 C 0 0 0.4176 -0.3817 -0.8736 C 0 0 0.7349 -1.6528 -0.0712 C 0 0 1.2844 -1.4468 1.3495 C 0 0 3 0 0 0 2.6623 -0.8152 1.3189 C 0 0 3.6687 -1.4091 0.9497 O 0 0 2.6735 0.4875 1.6905 O 0 0 0.4004 -0.6931 2.2327 N 0 0 -2.8745 1.9772 -0.4479 H 0 0 -3.3110 1.0270 -1.6942 H 0 0 -0.6280 2.1477 -1.2743 H 0 0 -1.1016 1.1169 -2.6266 H 0 0 -1.7111 -0.7147 -1.0178 H 0 0 -1.2500 0.3203 0.3309 H 0 0 1.1126 0.4262 -0.6208 H 0 0 0.5816 -0.6074 -1.9355 H 0 0 1.4877 -2.2170 -0.6384 H 0 0 -0.1535 -2.2957 -0.0298 H 0 0 1.4193 -2.4317 1.8136 H 0 0 3.5733 0.8745 1.6378 H 0 0 -0.5345 -1.0982 2.2080 H 0 0 0.3053 0.2637 1.8961 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 131 > 7.51964 > 5.68471 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1756 -0.6441 -0.1315 N 0 0 -1.6495 -0.1792 -1.4082 C 0 0 -1.0293 1.2152 -1.3132 C 0 0 0.3892 1.2815 -0.7300 C 0 0 0.5113 0.9291 0.7586 C 0 0 0.9936 -0.5044 1.0224 C 0 0 3 0 0 0 2.4695 -0.6454 0.7070 C 0 0 3.3918 -0.2506 1.4068 O 0 0 2.6493 -1.2596 -0.4903 O 0 0 0.8435 -0.8203 2.4442 N 0 0 -2.8882 0.0030 0.2032 H 0 0 -2.6414 -1.5408 -0.2629 H 0 0 -2.4768 -0.1493 -2.1263 H 0 0 -0.9155 -0.8969 -1.7894 H 0 0 -1.6917 1.8902 -0.7563 H 0 0 -0.9780 1.6218 -2.3319 H 0 0 0.7267 2.3198 -0.8491 H 0 0 1.0660 0.6766 -1.3423 H 0 0 -0.4455 1.1189 1.2605 H 0 0 1.2299 1.6279 1.2097 H 0 0 0.4250 -1.2392 0.4456 H 0 0 3.6000 -1.3486 -0.7148 H 0 0 -0.1370 -0.7375 2.7105 H 0 0 1.0987 -1.7940 2.6069 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 132 > 7.52074 > 5.68581 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8256 0.4574 -2.4733 N 0 0 -1.1391 -0.4618 -1.3849 C 0 0 -1.5748 0.2696 -0.1123 C 0 0 -0.5019 1.1344 0.5634 C 0 0 0.2597 0.4412 1.7035 C 0 0 1.1605 -0.7238 1.2797 C 0 0 3 0 0 0 2.2450 -0.3233 0.3035 C 0 0 2.5166 -0.9466 -0.7145 O 0 0 2.9166 0.7858 0.6999 O 0 0 1.8379 -1.2915 2.4458 N 0 0 -0.0007 1.0068 -2.2388 H 0 0 -0.5777 -0.0783 -3.3044 H 0 0 -0.2811 -1.1111 -1.1983 H 0 0 -1.9615 -1.1077 -1.7121 H 0 0 -1.9678 -0.4623 0.6038 H 0 0 -2.4222 0.9189 -0.3714 H 0 0 -1.0153 1.9951 1.0129 H 0 0 0.1993 1.5560 -0.1632 H 0 0 -0.4695 0.0858 2.4440 H 0 0 0.8579 1.2066 2.2163 H 0 0 0.5534 -1.5105 0.8217 H 0 0 3.6284 1.0262 0.0692 H 0 0 1.1457 -1.5876 3.1330 H 0 0 2.3430 -2.1340 2.1724 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 133 > 7.52575 > 5.69082 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4555 1.6186 -2.0015 N 0 0 -1.6471 0.4416 -1.7003 C 0 0 -1.6633 0.1623 -0.1962 C 0 0 -0.9111 -1.1187 0.1853 C 0 0 0.6139 -1.0592 0.0204 C 0 0 1.3796 -0.6444 1.2865 C 0 0 3 0 0 0 2.8692 -0.7746 1.0519 C 0 0 3.5707 -1.6381 1.5627 O 0 0 3.3425 0.1556 0.1854 O 0 0 1.1134 0.7250 1.7143 N 0 0 -2.0706 2.4312 -1.5213 H 0 0 -2.3974 1.8220 -2.9984 H 0 0 -0.6272 0.6142 -2.0561 H 0 0 -2.0519 -0.4164 -2.2473 H 0 0 -2.7054 0.0477 0.1303 H 0 0 -1.2618 1.0231 0.3474 H 0 0 -1.2945 -1.9356 -0.4397 H 0 0 -1.1601 -1.3869 1.2192 H 0 0 0.8949 -0.4225 -0.8258 H 0 0 0.9551 -2.0680 -0.2514 H 0 0 1.1192 -1.3207 2.1098 H 0 0 4.3057 0.0531 0.0305 H 0 0 0.1362 0.8129 1.9885 H 0 0 1.6527 0.9318 2.5548 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 134 > 7.72306 > 5.88813 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7047 2.0726 -1.5243 N 0 0 -1.3679 0.8154 -1.8412 C 0 0 -0.7986 -0.3769 -1.0643 C 0 0 -1.0087 -0.3041 0.4547 C 0 0 0.1665 0.3061 1.2348 C 0 0 1.1831 -0.7302 1.7370 C 0 0 3 0 0 0 1.9712 -1.3557 0.6070 C 0 0 2.9414 -0.8609 0.0505 O 0 0 1.4376 -2.5543 0.2568 O 0 0 2.1614 -0.0942 2.6236 N 0 0 -1.1111 2.8191 -2.0871 H 0 0 -0.8879 2.3229 -0.5537 H 0 0 -1.2515 0.6225 -2.9134 H 0 0 -2.4422 0.9110 -1.6470 H 0 0 0.2590 -0.5089 -1.3147 H 0 0 -1.3145 -1.2737 -1.4310 H 0 0 -1.2073 -1.3133 0.8363 H 0 0 -1.9150 0.2779 0.6637 H 0 0 -0.2567 0.8186 2.1094 H 0 0 0.6699 1.0750 0.6380 H 0 0 0.6842 -1.5199 2.3101 H 0 0 1.9271 -2.9675 -0.4860 H 0 0 1.6785 0.3170 3.4219 H 0 0 2.6091 0.6844 2.1403 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 135 > 7.79506 > 5.96013 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7801 1.5373 -1.7727 N 0 0 -1.9409 0.7016 -1.5010 C 0 0 -1.8829 0.0332 -0.1245 C 0 0 -0.9609 -1.1898 -0.0217 C 0 0 0.5526 -0.9627 -0.1200 C 0 0 1.2547 -0.5834 1.1935 C 0 0 3 0 0 0 2.7544 -0.5338 0.9648 C 0 0 3.4339 0.4744 0.8346 O 0 0 3.2679 -1.7909 0.9101 O 0 0 0.8501 0.7236 1.7024 N 0 0 -0.7037 2.2625 -1.0608 H 0 0 -0.9086 2.0192 -2.6613 H 0 0 -2.0394 -0.0554 -2.2863 H 0 0 -2.8353 1.3334 -1.5476 H 0 0 -1.6546 0.7750 0.6454 H 0 0 -2.8987 -0.3177 0.1026 H 0 0 -1.2480 -1.8859 -0.8211 H 0 0 -1.1793 -1.7124 0.9182 H 0 0 0.9890 -1.9126 -0.4605 H 0 0 0.8024 -0.2478 -0.9093 H 0 0 1.0541 -1.3309 1.9702 H 0 0 4.2368 -1.7816 0.7571 H 0 0 1.3979 0.9513 2.5323 H 0 0 -0.1153 0.6786 2.0234 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 136 > 7.96589 > 6.13096 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7974 1.8224 -1.0112 N 0 0 -0.5082 1.1755 -1.2299 C 0 0 -0.6163 -0.3483 -1.1426 C 0 0 -1.0006 -0.8685 0.2488 C 0 0 0.0891 -1.6897 0.9579 C 0 0 1.3197 -0.9403 1.4938 C 0 0 3 0 0 0 2.2805 -0.4719 0.4193 C 0 0 2.6498 0.6786 0.2320 O 0 0 2.7371 -1.5248 -0.3079 O 0 0 0.9500 0.1982 2.3332 N 0 0 -1.6980 2.8278 -1.1452 H 0 0 -2.4643 1.5046 -1.7134 H 0 0 0.2090 1.5528 -0.4961 H 0 0 -0.1376 1.4528 -2.2229 H 0 0 -1.3771 -0.6823 -1.8613 H 0 0 0.3217 -0.7979 -1.4841 H 0 0 -1.8607 -1.5393 0.1176 H 0 0 -1.3579 -0.0650 0.9014 H 0 0 -0.3920 -2.1830 1.8142 H 0 0 0.4081 -2.5008 0.2911 H 0 0 1.8888 -1.6311 2.1288 H 0 0 3.3756 -1.2417 -0.9966 H 0 0 0.4986 0.9181 1.7715 H 0 0 1.7890 0.6257 2.7236 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 137 > 8.0021 > 6.16717 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0395 0.6430 -2.5843 N 0 0 -1.6959 0.1515 -1.2532 C 0 0 -1.1401 1.2789 -0.3813 C 0 0 -0.8024 0.8271 1.0447 C 0 0 0.6803 0.5092 1.2808 C 0 0 1.2466 -0.6858 0.5063 C 0 0 3 0 0 0 2.7297 -0.8245 0.7765 C 0 0 3.6032 -0.5386 -0.0321 O 0 0 2.9917 -1.2662 2.0322 O 0 0 0.6105 -1.9543 0.8534 N 0 0 -1.2130 1.0501 -3.0209 H 0 0 -2.7153 1.4020 -2.5043 H 0 0 -0.9728 -0.6600 -1.3613 H 0 0 -2.5942 -0.2739 -0.7927 H 0 0 -0.2643 1.7390 -0.8551 H 0 0 -1.9045 2.0646 -0.3131 H 0 0 -1.0555 1.6548 1.7207 H 0 0 -1.4352 -0.0129 1.3522 H 0 0 1.2744 1.4021 1.0437 H 0 0 0.8210 0.3461 2.3583 H 0 0 1.1407 -0.5263 -0.5716 H 0 0 3.9556 -1.3362 2.2003 H 0 0 -0.3805 -1.9189 0.6195 H 0 0 0.6525 -2.0949 1.8625 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 138 > 8.08996 > 6.25503 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.6367 0.5605 -2.2677 N 0 0 -1.8293 0.7356 -1.4500 C 0 0 -1.8272 -0.0863 -0.1575 C 0 0 -1.0702 0.5327 1.0235 C 0 0 0.4547 0.6263 0.9138 C 0 0 1.1750 -0.6988 0.6390 C 0 0 3 0 0 0 2.6629 -0.4548 0.5057 C 0 0 3.2451 -0.3565 -0.5669 O 0 0 3.2788 -0.2998 1.7039 O 0 0 0.9450 -1.6811 1.6966 N 0 0 -0.4647 -0.4327 -2.4177 H 0 0 0.1827 0.9210 -1.7864 H 0 0 -2.6875 0.4244 -2.0565 H 0 0 -1.9709 1.7992 -1.2298 H 0 0 -2.8744 -0.1876 0.1586 H 0 0 -1.4822 -1.1088 -0.3492 H 0 0 -1.3187 -0.0466 1.9220 H 0 0 -1.4641 1.5409 1.2051 H 0 0 0.7255 1.3628 0.1490 H 0 0 0.8304 1.0552 1.8538 H 0 0 0.8363 -1.1354 -0.3058 H 0 0 4.2371 -0.1176 1.6006 H 0 0 1.2839 -1.3198 2.5873 H 0 0 1.4766 -2.5290 1.5044 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 139 > 8.32087 > 6.48594 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0126 1.7246 -1.2285 N 0 0 -0.8920 0.7912 -1.2495 C 0 0 -1.2923 -0.5320 -0.5948 C 0 0 -0.1370 -1.5384 -0.5588 C 0 0 0.4960 -1.7811 0.8221 C 0 0 1.3254 -0.6496 1.4519 C 0 0 3 0 0 0 2.4677 -0.1965 0.5612 C 0 0 3.0236 -0.9017 -0.2712 O 0 0 2.8781 1.0667 0.8394 O 0 0 0.4962 0.4936 1.8219 N 0 0 -1.7508 2.5780 -1.7202 H 0 0 -2.7990 1.3288 -1.7420 H 0 0 -0.5891 0.6176 -2.2883 H 0 0 -0.0420 1.2449 -0.7332 H 0 0 -2.1069 -0.9704 -1.1873 H 0 0 -1.7031 -0.3693 0.4082 H 0 0 0.6303 -1.2810 -1.2970 H 0 0 -0.5419 -2.5065 -0.8843 H 0 0 1.1521 -2.6570 0.7229 H 0 0 -0.2924 -2.0842 1.5240 H 0 0 1.7875 -1.0394 2.3676 H 0 0 3.6400 1.3333 0.2821 H 0 0 1.0543 1.1675 2.3447 H 0 0 -0.2459 0.1899 2.4511 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 140 > 9.09628 > 7.26135 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8667 1.6896 -0.2545 N 0 0 -0.4769 1.4794 -0.6452 C 0 0 -0.3070 0.2156 -1.4911 C 0 0 -0.6537 -1.0983 -0.7808 C 0 0 0.5316 -1.8715 -0.1758 C 0 0 1.2251 -1.2916 1.0675 C 0 0 3 0 0 0 2.2251 -0.1964 0.7496 C 0 0 2.8066 -0.0681 -0.3198 O 0 0 2.4842 0.5959 1.8211 O 0 0 0.2576 -0.8236 2.0572 N 0 0 -2.4487 1.7715 -1.0871 H 0 0 -1.9483 2.5767 0.2404 H 0 0 -0.1418 2.3445 -1.2285 H 0 0 0.1415 1.4397 0.2530 H 0 0 0.7118 0.1738 -1.8913 H 0 0 -0.9620 0.3096 -2.3683 H 0 0 -1.0897 -1.7621 -1.5404 H 0 0 -1.4436 -0.9574 -0.0354 H 0 0 1.2725 -2.0556 -0.9642 H 0 0 0.1449 -2.8623 0.1022 H 0 0 1.8164 -2.0970 1.5225 H 0 0 3.1591 1.2773 1.6155 H 0 0 0.7420 -0.5752 2.9190 H 0 0 -0.3800 -1.5817 2.2974 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 141 > 9.13825 > 7.30332 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.2566 1.0504 -2.1354 N 0 0 -1.3485 1.2538 -1.1956 C 0 0 -1.0893 0.6502 0.1880 C 0 0 -0.9950 -0.8787 0.2269 C 0 0 0.3896 -1.5109 -0.0033 C 0 0 1.4939 -1.2105 1.0279 C 0 0 3 0 0 0 2.1765 0.1259 0.8026 C 0 0 2.3783 0.6215 -0.2990 O 0 0 2.6182 0.6980 1.9501 O 0 0 0.9958 -1.3074 2.3987 N 0 0 -0.4623 1.5463 -3.0021 H 0 0 -0.2023 0.0654 -2.3888 H 0 0 -1.5055 2.3320 -1.0787 H 0 0 -2.2723 0.8419 -1.6172 H 0 0 -0.2196 1.1210 0.6531 H 0 0 -1.9446 0.9371 0.8149 H 0 0 -1.3685 -1.2165 1.2020 H 0 0 -1.6929 -1.2996 -0.5084 H 0 0 0.2343 -2.5992 -0.0035 H 0 0 0.7472 -1.2701 -1.0091 H 0 0 2.2843 -1.9619 0.9029 H 0 0 3.0839 1.5443 1.7796 H 0 0 1.7752 -1.2341 3.0516 H 0 0 0.5849 -2.2281 2.5486 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 24 > 142 > 9.43605 > 7.60112 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0646 1.1170 -2.4663 N 0 0 -2.0228 0.1987 -2.0220 C 0 0 -1.3829 0.7071 -0.7313 C 0 0 -0.2776 -0.2380 -0.2523 C 0 0 0.3671 0.2712 1.0417 C 0 0 1.4149 -0.6960 1.6052 C 0 0 1 0 0 0 2.6511 -0.7453 0.7248 C 0 0 3.5816 0.0495 0.7731 O 0 0 2.6099 -1.7720 -0.1640 O 0 0 1.8551 -0.2274 2.9216 N 0 0 -3.7893 1.1854 -1.7529 H 0 0 -3.5167 0.7385 -3.2976 H 0 0 -1.2660 0.1104 -2.8087 H 0 0 -2.4573 -0.7945 -1.8640 H 0 0 -0.9626 1.7077 -0.8940 H 0 0 -2.1471 0.8011 0.0505 H 0 0 0.4806 -0.3291 -1.0383 H 0 0 -0.6969 -1.2375 -0.0853 H 0 0 0.8204 1.2535 0.8531 H 0 0 -0.4242 0.4239 1.7876 H 0 0 0.9977 -1.7011 1.7293 H 0 0 1.8086 -2.3358 -0.1196 H 0 0 2.4927 -0.9094 3.3313 H 0 0 1.0551 -0.1747 3.5512 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 1 > 0 > -2.18934 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7460 0.6771 -2.4782 N 0 0 -1.4837 0.4698 -1.7747 C 0 0 -1.6675 0.6287 -0.2651 C 0 0 -0.3555 0.5206 0.5212 C 0 0 0.2705 -0.8807 0.4662 C 0 0 1.5282 -1.0508 1.3327 C 0 0 1 0 0 0 2.6455 -0.1168 0.9021 C 0 0 3.0325 0.8634 1.5253 O 0 0 3.1909 -0.4910 -0.2857 O 0 0 1.2449 -0.8027 2.7460 N 0 0 -3.1084 1.6053 -2.2628 H 0 0 -3.4422 0.0185 -2.1304 H 0 0 -0.7479 1.1911 -2.1460 H 0 0 -1.1153 -0.5310 -2.0189 H 0 0 -2.1059 1.6132 -0.0565 H 0 0 -2.3799 -0.1181 0.1075 H 0 0 -0.5691 0.7874 1.5629 H 0 0 0.3544 1.2652 0.1424 H 0 0 -0.4789 -1.6193 0.7792 H 0 0 0.5259 -1.1205 -0.5723 H 0 0 1.8965 -2.0800 1.2458 H 0 0 2.8074 -1.3000 -0.6860 H 0 0 0.5036 -1.4276 3.0606 H 0 0 2.0661 -1.0309 3.3054 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 2 > 1.10114 > -1.0882 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2748 0.3493 -0.8967 N 0 0 -2.1829 0.3725 -1.8625 C 0 0 -0.8342 0.0329 -1.2230 C 0 0 -0.3672 1.0742 -0.2009 C 0 0 1.0770 0.8554 0.2699 C 0 0 1.3586 -0.4909 0.9525 C 0 0 1 0 0 0 2.8234 -0.5650 1.3511 C 0 0 3.2609 -0.4198 2.4852 O 0 0 3.6273 -0.8084 0.2816 O 0 0 0.5636 -0.6545 2.1694 N 0 0 -4.1491 0.5697 -1.3719 H 0 0 -3.1395 1.0831 -0.2030 H 0 0 -2.1374 1.3567 -2.3417 H 0 0 -2.3972 -0.3617 -2.6469 H 0 0 -0.8980 -0.9552 -0.7519 H 0 0 -0.0871 -0.0455 -2.0224 H 0 0 -0.4260 2.0717 -0.6544 H 0 0 -1.0398 1.0889 0.6635 H 0 0 1.7435 0.9697 -0.5950 H 0 0 1.3433 1.6738 0.9530 H 0 0 1.1445 -1.3334 0.2863 H 0 0 3.1624 -0.9096 -0.5763 H 0 0 0.7617 -1.5634 2.5871 H 0 0 -0.4279 -0.6665 1.9349 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 3 > 1.29982 > -0.88952 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8208 1.2079 -2.4186 N 0 0 -1.7034 1.3805 -1.4980 C 0 0 -1.2666 0.0292 -0.9344 C 0 0 -0.0865 0.1867 0.0290 C 0 0 0.3493 -1.1712 0.5968 C 0 0 1.5402 -1.1045 1.5642 C 0 0 1 0 0 0 2.7930 -0.5762 0.8938 C 0 0 3.3794 0.4609 1.1689 O 0 0 3.2122 -1.4332 -0.0737 O 0 0 1.2459 -0.2572 2.7190 N 0 0 -3.6107 0.7930 -1.9260 H 0 0 -3.1347 2.1213 -2.7439 H 0 0 -2.0032 2.0511 -0.6852 H 0 0 -0.8716 1.8531 -2.0312 H 0 0 -0.9812 -0.6405 -1.7555 H 0 0 -2.1059 -0.4436 -0.4087 H 0 0 -0.3754 0.8605 0.8439 H 0 0 0.7507 0.6567 -0.5003 H 0 0 0.5996 -1.8390 -0.2375 H 0 0 -0.5031 -1.6315 1.1136 H 0 0 1.7644 -2.1118 1.9356 H 0 0 4.0267 -1.1122 -0.5162 H 0 0 0.4133 -0.6039 3.1938 H 0 0 2.0065 -0.3220 3.3946 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 4 > 1.723 > -0.46634 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0233 1.0884 -2.3254 N 0 0 -2.0481 1.2554 -1.2543 C 0 0 -1.2741 -0.0433 -1.0345 C 0 0 -0.2367 0.1123 0.0814 C 0 0 0.5390 -1.1939 0.3012 C 0 0 1.6173 -1.1189 1.3923 C 0 0 1 0 0 0 2.7002 -0.1119 1.0586 C 0 0 2.9587 0.9073 1.6827 O 0 0 3.3866 -0.5007 -0.0478 O 0 0 1.0436 -0.7628 2.6892 N 0 0 -3.6875 0.3573 -2.0742 H 0 0 -3.5659 1.9454 -2.4249 H 0 0 -2.5660 1.5485 -0.3345 H 0 0 -1.3594 2.0640 -1.5217 H 0 0 -0.7696 -0.3360 -1.9641 H 0 0 -1.9694 -0.8519 -0.7759 H 0 0 -0.7453 0.4083 1.0063 H 0 0 0.4569 0.9196 -0.1811 H 0 0 1.0056 -1.4915 -0.6465 H 0 0 -0.1712 -1.9911 0.5575 H 0 0 2.0987 -2.0988 1.4960 H 0 0 4.0976 0.1351 -0.2770 H 0 0 0.3215 -1.4369 2.9401 H 0 0 1.7598 -0.8311 3.4114 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 5 > 1.72302 > -0.46632 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8564 1.1869 -2.3978 N 0 0 -1.8530 0.2348 -1.9365 C 0 0 -1.2161 0.7235 -0.6367 C 0 0 -0.1641 -0.2666 -0.1296 C 0 0 0.4783 0.2234 1.1733 C 0 0 1.4760 -0.7840 1.7563 C 0 0 1 0 0 0 2.7138 -0.8936 0.8907 C 0 0 3.6611 -0.1201 0.8926 O 0 0 2.6292 -1.9714 0.0691 O 0 0 1.9232 -0.3303 3.0742 N 0 0 -2.4175 2.0897 -2.5744 H 0 0 -3.2342 0.8734 -3.2909 H 0 0 -1.0877 0.1106 -2.7105 H 0 0 -2.3302 -0.7385 -1.7796 H 0 0 -1.9913 0.8575 0.1285 H 0 0 -0.7475 1.7028 -0.7966 H 0 0 0.6042 -0.3991 -0.8998 H 0 0 -0.6315 -1.2447 0.0367 H 0 0 -0.3182 0.4113 1.9054 H 0 0 0.9745 1.1855 0.9884 H 0 0 1.0140 -1.7710 1.8714 H 0 0 3.4175 -2.0510 -0.5094 H 0 0 1.1199 -0.2371 3.6948 H 0 0 2.5240 -1.0390 3.4942 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 6 > 1.95925 > -0.23009 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9729 1.2638 -2.4421 N 0 0 -1.8177 0.4393 -2.1079 C 0 0 -1.4000 0.6745 -0.6573 C 0 0 -0.1928 -0.1891 -0.2820 C 0 0 0.2308 0.0498 1.1719 C 0 0 1.3851 -0.8594 1.6092 C 0 0 1 0 0 0 2.6730 -0.4884 0.9045 C 0 0 3.4210 0.4287 1.2131 O 0 0 2.8887 -1.3045 -0.1592 O 0 0 1.6276 -0.6942 3.0434 N 0 0 -2.7355 2.2487 -2.3312 H 0 0 -3.2065 1.1353 -3.4258 H 0 0 -0.9909 0.6817 -2.7845 H 0 0 -2.0754 -0.6143 -2.2597 H 0 0 -2.2380 0.4424 0.0122 H 0 0 -1.1511 1.7329 -0.5083 H 0 0 0.6383 0.0434 -0.9576 H 0 0 -0.4415 -1.2479 -0.4228 H 0 0 -0.6369 -0.1269 1.8212 H 0 0 0.5110 1.1045 1.2947 H 0 0 1.1474 -1.9123 1.4202 H 0 0 3.7127 -1.0699 -0.6369 H 0 0 0.7825 -0.9292 3.5627 H 0 0 2.3401 -1.3567 3.3482 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 7 > 1.95942 > -0.22992 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2647 1.9797 -1.5080 N 0 0 -1.7292 0.6235 -1.4932 C 0 0 -0.9029 0.3920 -0.2271 C 0 0 -0.3151 -1.0199 -0.2058 C 0 0 0.3497 -1.4248 1.1190 C 0 0 1.6224 -0.6720 1.5359 C 0 0 1 0 0 0 2.6562 -0.6286 0.4251 C 0 0 2.9747 0.3677 -0.2110 O 0 0 3.2106 -1.8493 0.1994 O 0 0 1.3431 0.6999 1.9549 N 0 0 -2.8694 2.1192 -0.6994 H 0 0 -2.8545 2.1011 -2.3302 H 0 0 -2.5567 -0.0928 -1.5427 H 0 0 -1.1058 0.4760 -2.3816 H 0 0 -1.5319 0.5428 0.6589 H 0 0 -0.0967 1.1326 -0.1921 H 0 0 0.3950 -1.1361 -1.0331 H 0 0 -1.1234 -1.7379 -0.3971 H 0 0 -0.3925 -1.3580 1.9255 H 0 0 0.5990 -2.4914 1.0385 H 0 0 2.0753 -1.1807 2.3957 H 0 0 2.8846 -2.5705 0.7787 H 0 0 0.6611 0.6951 2.7123 H 0 0 2.1892 1.1223 2.3356 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 8 > 2.11074 > -0.0786 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1483 1.8202 -2.0892 N 0 0 -2.0168 0.8638 -1.4136 C 0 0 -1.2482 -0.3706 -0.9383 C 0 0 -0.1926 -0.0493 0.1260 C 0 0 0.5037 -1.3279 0.6142 C 0 0 1.5915 -1.0963 1.6734 C 0 0 1 0 0 0 2.7306 -0.2450 1.1481 C 0 0 3.0565 0.8606 1.5562 O 0 0 3.3822 -0.8888 0.1444 O 0 0 1.0478 -0.4491 2.8666 N 0 0 -0.7151 1.3778 -2.8987 H 0 0 -1.7091 2.5909 -2.4497 H 0 0 -2.8078 0.5513 -2.1042 H 0 0 -2.5004 1.3546 -0.5622 H 0 0 -1.9692 -1.0869 -0.5251 H 0 0 -0.7715 -0.8630 -1.7954 H 0 0 0.5520 0.6395 -0.2883 H 0 0 -0.6758 0.4603 0.9676 H 0 0 0.9451 -1.8413 -0.2497 H 0 0 -0.2519 -2.0110 1.0245 H 0 0 2.0142 -2.0613 1.9780 H 0 0 4.1283 -0.3564 -0.2051 H 0 0 0.2885 -1.0135 3.2456 H 0 0 1.7632 -0.4104 3.5918 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 9 > 2.12844 > -0.0609 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2529 1.6550 -2.2412 N 0 0 -2.1329 0.8219 -1.4308 C 0 0 -1.4098 -0.4093 -0.8818 C 0 0 -0.2712 -0.0582 0.0830 C 0 0 0.3755 -1.3273 0.6569 C 0 0 1.5417 -1.0676 1.6221 C 0 0 1 0 0 0 2.6944 -0.3503 0.9476 C 0 0 3.1120 0.7661 1.2205 O 0 0 3.2402 -1.1321 -0.0206 O 0 0 1.1173 -0.2721 2.7733 N 0 0 -0.8950 1.1132 -3.0267 H 0 0 -1.7889 2.4230 -2.6429 H 0 0 -2.9809 0.4975 -2.0439 H 0 0 -2.5354 1.4187 -0.6052 H 0 0 -1.0185 -1.0102 -1.7125 H 0 0 -2.1439 -1.0353 -0.3595 H 0 0 -0.6680 0.5617 0.8953 H 0 0 0.4862 0.5358 -0.4404 H 0 0 0.7279 -1.9509 -0.1747 H 0 0 -0.3923 -1.9147 1.1775 H 0 0 1.9233 -2.0246 1.9977 H 0 0 3.9928 -0.6876 -0.4658 H 0 0 0.3510 -0.7445 3.2513 H 0 0 1.8793 -0.2115 3.4478 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 10 > 2.12857 > -0.06077 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7396 2.1096 -1.6876 N 0 0 -2.3499 0.7996 -1.4959 C 0 0 -1.3010 -0.3035 -1.3450 C 0 0 -0.4312 -0.1398 -0.0932 C 0 0 0.5617 -1.3033 0.0430 C 0 0 1.4863 -1.2123 1.2660 C 0 0 1 0 0 0 2.3738 0.0161 1.2239 C 0 0 2.3627 0.9451 2.0189 O 0 0 3.2278 -0.0496 0.1691 O 0 0 0.7232 -1.1840 2.5130 N 0 0 -1.1583 2.0979 -2.5246 H 0 0 -2.4688 2.8016 -1.8546 H 0 0 -2.9877 0.5742 -2.3577 H 0 0 -2.9939 0.8277 -0.6104 H 0 0 -0.6631 -0.3329 -2.2375 H 0 0 -1.8206 -1.2687 -1.2981 H 0 0 -1.0790 -0.0931 0.7897 H 0 0 0.1174 0.8072 -0.1457 H 0 0 1.1723 -1.3546 -0.8675 H 0 0 0.0015 -2.2465 0.0907 H 0 0 2.1412 -2.0915 1.2931 H 0 0 3.8161 0.7342 0.1282 H 0 0 0.1285 -2.0099 2.5685 H 0 0 1.3608 -1.2386 3.3065 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 11 > 2.12862 > -0.06072 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.3311 1.1772 -2.4427 N 0 0 -2.7836 0.5287 -1.2570 C 0 0 -1.2606 0.6474 -1.2431 C 0 0 -0.6648 -0.0201 -0.0005 C 0 0 0.8627 0.1017 0.0161 C 0 0 1.5210 -0.6416 1.1866 C 0 0 1 0 0 0 3.0301 -0.5796 1.0531 C 0 0 3.7883 0.1171 1.7125 O 0 0 3.4535 -1.4200 0.0726 O 0 0 1.1673 -0.0474 2.4752 N 0 0 -2.9667 0.7253 -3.2805 H 0 0 -4.3415 1.0456 -2.4637 H 0 0 -3.0818 -0.5254 -1.2495 H 0 0 -3.2068 1.0017 -0.3644 H 0 0 -0.9702 1.7055 -1.2637 H 0 0 -0.8430 0.1803 -2.1441 H 0 0 -0.9481 -1.0795 0.0174 H 0 0 -1.0909 0.4468 0.8946 H 0 0 1.1465 1.1626 0.0391 H 0 0 1.2578 -0.2936 -0.9289 H 0 0 1.2205 -1.6959 1.1978 H 0 0 4.4284 -1.3938 -0.0332 H 0 0 0.1628 -0.1231 2.6274 H 0 0 1.6032 -0.5798 3.2278 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 12 > 2.21649 > 0.02715 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1955 1.3993 -2.4267 N 0 0 -2.6731 0.4468 -1.4542 C 0 0 -1.2110 0.7585 -1.1390 C 0 0 -0.6445 -0.2250 -0.1111 C 0 0 0.8208 0.0897 0.2090 C 0 0 1.4711 -0.9300 1.1543 C 0 0 1 0 0 0 2.9464 -0.6181 1.3134 C 0 0 3.4791 -0.1120 2.2907 O 0 0 3.6299 -0.9788 0.1954 O 0 0 0.8674 -0.8982 2.4859 N 0 0 -2.6601 1.3359 -3.2916 H 0 0 -4.1540 1.1477 -2.6650 H 0 0 -2.7664 -0.5687 -1.8544 H 0 0 -3.2758 0.5025 -0.5414 H 0 0 -1.1246 1.7816 -0.7515 H 0 0 -0.6141 0.7099 -2.0585 H 0 0 -0.7231 -1.2471 -0.5006 H 0 0 -1.2496 -0.1761 0.8012 H 0 0 0.8948 1.0983 0.6379 H 0 0 1.3876 0.1215 -0.7307 H 0 0 1.3763 -1.9469 0.7557 H 0 0 4.5878 -0.7832 0.2758 H 0 0 -0.1153 -1.1603 2.4271 H 0 0 1.3078 -1.6025 3.0773 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 13 > 2.21654 > 0.0272 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1580 1.3263 -2.4309 N 0 0 -2.6653 0.4892 -1.3436 C 0 0 -1.1604 0.6832 -1.1647 C 0 0 -0.6228 -0.1824 -0.0217 C 0 0 0.8866 0.0110 0.1580 C 0 0 1.4969 -0.9110 1.2227 C 0 0 1 0 0 0 3.0046 -0.7513 1.2400 C 0 0 3.6610 -0.1568 2.0830 O 0 0 3.5583 -1.3679 0.1629 O 0 0 1.0042 -0.5940 2.5627 N 0 0 -2.6942 1.0677 -3.3009 H 0 0 -4.1512 1.1465 -2.5723 H 0 0 -2.8886 -0.5605 -1.5639 H 0 0 -3.1920 0.7561 -0.4212 H 0 0 -0.9441 1.7386 -0.9561 H 0 0 -0.6391 0.4245 -2.0950 H 0 0 -0.8344 -1.2379 -0.2312 H 0 0 -1.1503 0.0788 0.9027 H 0 0 1.0958 1.0602 0.4067 H 0 0 1.3822 -0.1732 -0.8042 H 0 0 1.2654 -1.9609 1.0085 H 0 0 4.5348 -1.2744 0.1525 H 0 0 -0.0021 -0.7462 2.6068 H 0 0 1.4128 -1.2396 3.2381 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 14 > 2.21656 > 0.02722 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7173 2.0873 -1.0632 N 0 0 -1.2810 0.9089 -1.8024 C 0 0 -0.2802 0.0696 -1.0032 C 0 0 -0.8752 -0.5003 0.2868 C 0 0 -0.0095 -1.5740 0.9656 C 0 0 1.3470 -1.1373 1.5431 C 0 0 1 0 0 0 2.4154 -0.8935 0.4915 C 0 0 2.9603 0.1799 0.2673 O 0 0 2.7437 -2.0300 -0.1782 O 0 0 1.2246 0.0643 2.3673 N 0 0 -2.3241 2.6527 -1.6552 H 0 0 -0.9115 2.6697 -0.8392 H 0 0 -0.8136 1.2287 -2.7404 H 0 0 -2.1550 0.3024 -2.0631 H 0 0 0.5932 0.6879 -0.7730 H 0 0 0.0647 -0.7533 -1.6408 H 0 0 -1.0901 0.3090 0.9939 H 0 0 -1.8425 -0.9629 0.0510 H 0 0 -0.6043 -1.9864 1.7924 H 0 0 0.1321 -2.4013 0.2596 H 0 0 1.7262 -1.9384 2.1904 H 0 0 2.2724 -2.8397 0.1112 H 0 0 2.1087 0.2476 2.8408 H 0 0 0.5359 -0.0939 3.1019 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 15 > 2.27619 > 0.08685 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9272 1.9257 -0.9503 N 0 0 -1.1696 1.0006 -1.7845 C 0 0 -0.1273 0.2229 -0.9762 C 0 0 -0.7509 -0.6724 0.0972 C 0 0 0.2250 -1.6752 0.7339 C 0 0 1.3756 -1.1104 1.5833 C 0 0 1 0 0 0 2.4988 -0.4941 0.7675 C 0 0 2.8339 0.6832 0.7949 O 0 0 3.1403 -1.4155 0.0011 O 0 0 0.9033 -0.1174 2.5470 N 0 0 -2.5565 2.4723 -1.5365 H 0 0 -1.2919 2.5917 -0.5126 H 0 0 -1.8613 0.3051 -2.2721 H 0 0 -0.6632 1.5656 -2.5747 H 0 0 0.4570 -0.3929 -1.6706 H 0 0 0.5646 0.9354 -0.5159 H 0 0 -1.5625 -1.2533 -0.3605 H 0 0 -1.2185 -0.0596 0.8763 H 0 0 0.6247 -2.3195 -0.0585 H 0 0 -0.3721 -2.3331 1.3804 H 0 0 1.8235 -1.9323 2.1565 H 0 0 2.8132 -2.3359 0.0878 H 0 0 1.6615 0.1346 3.1801 H 0 0 0.1715 -0.5254 3.1275 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 16 > 2.27643 > 0.08709 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7028 -0.2686 -2.1028 N 0 0 -1.8784 0.9331 -2.1416 C 0 0 -1.2455 1.2369 -0.7825 C 0 0 -0.2642 0.1542 -0.3203 C 0 0 0.3941 0.5367 1.0110 C 0 0 1.3184 -0.5609 1.5508 C 0 0 1 0 0 0 2.5568 -0.7064 0.6914 C 0 0 3.5515 0.0034 0.7409 O 0 0 2.4132 -1.7337 -0.1848 O 0 0 1.7778 -0.2034 2.8939 N 0 0 -3.4486 -0.1510 -1.4182 H 0 0 -3.1592 -0.3952 -3.0051 H 0 0 -2.5000 1.7820 -2.4470 H 0 0 -1.0971 0.8102 -2.8994 H 0 0 -2.0321 1.3697 -0.0290 H 0 0 -0.7155 2.1948 -0.8557 H 0 0 0.5028 0.0141 -1.0904 H 0 0 -0.7881 -0.8015 -0.2025 H 0 0 -0.3970 0.7393 1.7451 H 0 0 0.9534 1.4724 0.8786 H 0 0 0.7930 -1.5207 1.6118 H 0 0 3.2014 -1.8344 -0.7600 H 0 0 0.9745 -0.0891 3.5111 H 0 0 2.3262 -0.9698 3.2830 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 17 > 2.34947 > 0.16013 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9022 1.8764 -2.3540 N 0 0 -1.9059 1.0992 -1.6370 C 0 0 -1.3400 -0.2077 -1.0774 C 0 0 -0.2849 0.0006 0.0150 C 0 0 0.1665 -1.3429 0.6069 C 0 0 1.2422 -1.2297 1.6973 C 0 0 1 0 0 0 2.5275 -0.6203 1.1729 C 0 0 3.0244 0.4389 1.5281 O 0 0 3.0919 -1.4303 0.2393 O 0 0 0.7786 -0.4226 2.8250 N 0 0 -1.3317 2.7260 -2.7183 H 0 0 -0.1759 2.1837 -1.7091 H 0 0 -2.7214 0.8633 -2.3293 H 0 0 -2.3302 1.7045 -0.8283 H 0 0 -0.9137 -0.8052 -1.8932 H 0 0 -2.1727 -0.7906 -0.6643 H 0 0 -0.7046 0.6363 0.8032 H 0 0 0.5814 0.5253 -0.4019 H 0 0 0.5420 -1.9781 -0.2056 H 0 0 -0.7076 -1.8609 1.0231 H 0 0 1.4825 -2.2302 2.0767 H 0 0 3.9292 -1.0561 -0.1087 H 0 0 -0.0787 -0.8240 3.2029 H 0 0 1.4654 -0.4585 3.5776 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 18 > 2.36219 > 0.17285 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3060 1.8353 -1.3584 N 0 0 -1.7795 0.6517 -2.0274 C 0 0 -1.3602 -0.4380 -1.0385 C 0 0 -0.1684 -0.0411 -0.1597 C 0 0 0.2704 -1.2111 0.7334 C 0 0 1.4765 -0.9078 1.6347 C 0 0 1 0 0 0 2.7205 -0.5781 0.8336 C 0 0 3.3142 0.4908 0.8248 O 0 0 3.1222 -1.6577 0.1128 O 0 0 1.2035 0.2091 2.5380 N 0 0 -1.5722 2.2768 -0.8066 H 0 0 -2.5824 2.5224 -2.0587 H 0 0 -0.9313 0.9346 -2.6605 H 0 0 -2.5577 0.2509 -2.6860 H 0 0 -1.0986 -1.3359 -1.6123 H 0 0 -2.2129 -0.7096 -0.4034 H 0 0 -0.4394 0.8166 0.4650 H 0 0 0.6638 0.2710 -0.8013 H 0 0 0.5057 -2.0734 0.0965 H 0 0 -0.5764 -1.5158 1.3625 H 0 0 1.7027 -1.7881 2.2484 H 0 0 3.9309 -1.4667 -0.4085 H 0 0 0.3765 0.0023 3.0969 H 0 0 1.9739 0.3127 3.1975 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 19 > 2.37892 > 0.18958 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 2.6048 -1.5173 -0.0763 N 0 0 2.3164 -0.5060 -1.0855 C 0 0 1.9108 0.8296 -0.4586 C 0 0 0.6647 0.7849 0.4353 C 0 0 -0.6016 0.3536 -0.3127 C 0 0 -1.8796 0.5163 0.5213 C 0 0 1 0 0 0 -3.0908 0.2359 -0.3448 C 0 0 -3.7497 1.1167 -0.8851 O 0 0 -3.3499 -1.0852 -0.5150 O 0 0 -1.9183 -0.3786 1.6759 N 0 0 3.3612 -1.1952 0.5260 H 0 0 2.9422 -2.3640 -0.5322 H 0 0 1.5304 -0.8723 -1.7532 H 0 0 3.2107 -0.3530 -1.7001 H 0 0 1.7462 1.5566 -1.2637 H 0 0 2.7485 1.2160 0.1363 H 0 0 0.8474 0.1204 1.2870 H 0 0 0.5106 1.7889 0.8499 H 0 0 -0.6975 0.9509 -1.2290 H 0 0 -0.5051 -0.6897 -0.6385 H 0 0 -1.9651 1.5482 0.8822 H 0 0 -2.7359 -1.6811 -0.0347 H 0 0 -1.1388 -0.1734 2.2990 H 0 0 -2.7634 -0.2002 2.2178 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 20 > 2.61251 > 0.42317 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6752 0.6575 -2.8472 N 0 0 -2.4496 0.4860 -1.6239 C 0 0 -1.6504 0.8544 -0.3722 C 0 0 -0.4658 -0.0806 -0.1057 C 0 0 0.2341 0.2757 1.2119 C 0 0 1.3719 -0.6917 1.5583 C 0 0 1 0 0 0 2.5370 -0.5331 0.6039 C 0 0 3.3995 0.3320 0.6625 O 0 0 2.4910 -1.4796 -0.3688 O 0 0 1.8820 -0.3945 2.8978 N 0 0 -0.8938 0.0039 -2.8575 H 0 0 -2.2553 0.4141 -3.6493 H 0 0 -2.8039 -0.5485 -1.5555 H 0 0 -3.3340 1.1299 -1.6807 H 0 0 -2.3314 0.8238 0.4875 H 0 0 -1.2932 1.8889 -0.4521 H 0 0 0.2508 -0.0121 -0.9308 H 0 0 -0.8202 -1.1176 -0.0637 H 0 0 -0.5115 0.2619 2.0179 H 0 0 0.6154 1.3035 1.1481 H 0 0 1.0205 -1.7297 1.5472 H 0 0 3.2317 -1.3841 -1.0048 H 0 0 1.1286 -0.4846 3.5786 H 0 0 2.5829 -1.0875 3.1585 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 21 > 2.61438 > 0.42504 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0600 0.9376 -2.1858 N 0 0 -2.2271 0.5486 -1.0527 C 0 0 -0.7721 0.9385 -1.3107 C 0 0 0.1514 0.6594 -0.1189 C 0 0 0.3091 -0.8372 0.1873 C 0 0 1.3326 -1.1554 1.2887 C 0 0 1 0 0 0 2.7378 -0.7346 0.9057 C 0 0 3.4175 0.1140 1.4652 O 0 0 3.1753 -1.4526 -0.1617 O 0 0 0.9846 -0.5004 2.5488 N 0 0 -2.7423 0.4566 -3.0263 H 0 0 -4.0172 0.6275 -2.0235 H 0 0 -2.3193 -0.5314 -0.9023 H 0 0 -2.5969 1.0469 -0.1504 H 0 0 -0.7204 2.0120 -1.5346 H 0 0 -0.3933 0.4140 -2.1971 H 0 0 -0.2290 1.1885 0.7627 H 0 0 1.1330 1.0905 -0.3486 H 0 0 0.5969 -1.3589 -0.7343 H 0 0 -0.6608 -1.2516 0.4880 H 0 0 1.3504 -2.2374 1.4664 H 0 0 4.0868 -1.1996 -0.4212 H 0 0 0.0470 -0.7819 2.8327 H 0 0 1.6128 -0.8190 3.2857 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 22 > 2.62331 > 0.43397 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2180 1.3360 -1.0233 N 0 0 -2.5766 0.3223 -1.8517 C 0 0 -1.0544 0.3374 -1.6997 C 0 0 -0.5868 -0.0256 -0.2858 C 0 0 0.9436 -0.0598 -0.2022 C 0 0 1.4702 -0.5251 1.1626 C 0 0 1 0 0 0 2.9801 -0.6562 1.1156 C 0 0 3.7903 0.1082 1.6197 O 0 0 3.3376 -1.7653 0.4162 O 0 0 1.1429 0.4257 2.2244 N 0 0 -2.8757 2.2596 -1.2849 H 0 0 -4.2203 1.3390 -1.2076 H 0 0 -2.8351 0.5039 -2.9008 H 0 0 -2.9697 -0.6643 -1.5837 H 0 0 -0.6635 1.3248 -1.9761 H 0 0 -0.6310 -0.3794 -2.4143 H 0 0 -0.9903 -1.0070 -0.0087 H 0 0 -0.9820 0.7041 0.4290 H 0 0 1.3465 0.9340 -0.4402 H 0 0 1.3242 -0.7321 -0.9823 H 0 0 1.0495 -1.5014 1.4307 H 0 0 4.3121 -1.8686 0.3713 H 0 0 0.1318 0.4973 2.3260 H 0 0 1.4874 0.0725 3.1168 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 23 > 2.6281 > 0.43876 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7039 -0.0935 -2.4079 N 0 0 -1.6291 0.7673 -1.9281 C 0 0 -1.1028 0.2613 -0.5851 C 0 0 0.0326 1.1494 -0.0699 C 0 0 0.5254 0.7624 1.3308 C 0 0 1.1443 -0.6364 1.4394 C 0 0 1 0 0 0 2.4242 -0.7341 0.6362 C 0 0 3.5300 -0.3588 0.9993 O 0 0 2.1829 -1.2805 -0.5834 O 0 0 1.4999 -0.9060 2.8349 N 0 0 -3.4727 -0.0882 -1.7389 H 0 0 -3.0784 0.2860 -3.2764 H 0 0 -2.0032 1.7920 -1.8277 H 0 0 -0.8223 0.7773 -2.6688 H 0 0 -0.7500 -0.7698 -0.7019 H 0 0 -1.9162 0.2452 0.1511 H 0 0 -0.3204 2.1878 -0.0271 H 0 0 0.8672 1.1379 -0.7803 H 0 0 -0.3188 0.8451 2.0283 H 0 0 1.2616 1.5150 1.6448 H 0 0 0.4441 -1.4141 1.1190 H 0 0 2.9992 -1.3393 -1.1241 H 0 0 0.6655 -0.8476 3.4175 H 0 0 1.8391 -1.8635 2.9222 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 24 > 2.63546 > 0.44612 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0867 0.0248 -2.7603 N 0 0 -1.5398 0.8436 -1.6849 C 0 0 -0.9222 -0.0431 -0.6037 C 0 0 -0.3357 0.8009 0.5308 C 0 0 0.1937 -0.0341 1.7042 C 0 0 1.3652 -0.9636 1.3650 C 0 0 1 0 0 0 2.5989 -0.1737 0.9817 C 0 0 3.3953 0.3351 1.7580 O 0 0 2.7015 -0.0727 -0.3685 O 0 0 1.7199 -1.7537 2.5467 N 0 0 -2.8144 -0.5858 -2.3909 H 0 0 -2.5404 0.6270 -3.4461 H 0 0 -2.3375 1.4619 -1.2588 H 0 0 -0.7808 1.5161 -2.0988 H 0 0 -0.1395 -0.6656 -1.0520 H 0 0 -1.6841 -0.7206 -0.1981 H 0 0 -1.1170 1.4674 0.9179 H 0 0 0.4568 1.4505 0.1416 H 0 0 -0.6381 -0.6254 2.1097 H 0 0 0.4954 0.6617 2.4990 H 0 0 1.1075 -1.6628 0.5633 H 0 0 3.4881 0.4486 -0.6361 H 0 0 0.9149 -2.3038 2.8441 H 0 0 2.4470 -2.4256 2.3030 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 25 > 2.63554 > 0.4462 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3474 0.9332 -2.5285 N 0 0 -1.1480 0.6048 -1.7650 C 0 0 -1.4254 0.7320 -0.2673 C 0 0 -0.1859 0.4905 0.6024 C 0 0 0.3231 -0.9572 0.5434 C 0 0 1.5033 -1.2543 1.4817 C 0 0 1 0 0 0 2.7197 -0.4105 1.1555 C 0 0 3.2354 0.4279 1.8810 O 0 0 3.1969 -0.7207 -0.0784 O 0 0 1.1474 -1.0243 2.8812 N 0 0 -2.6263 1.8939 -2.3335 H 0 0 -2.1345 0.8945 -3.5245 H 0 0 -0.3352 1.2777 -2.0589 H 0 0 -0.8470 -0.4161 -2.0174 H 0 0 -2.2210 0.0362 0.0278 H 0 0 -1.7960 1.7429 -0.0528 H 0 0 -0.4497 0.7452 1.6356 H 0 0 0.6087 1.1821 0.2987 H 0 0 0.6257 -1.1930 -0.4835 H 0 0 -0.5040 -1.6372 0.7858 H 0 0 1.7939 -2.3068 1.3787 H 0 0 3.9890 -0.1888 -0.3064 H 0 0 0.3384 -1.5938 3.1261 H 0 0 1.9079 -1.3362 3.4842 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 26 > 2.65439 > 0.46505 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4260 1.6029 -2.2961 N 0 0 -1.2360 1.0791 -1.6339 C 0 0 -1.5983 -0.1413 -0.7883 C 0 0 -0.3811 -0.8118 -0.1416 C 0 0 0.3138 0.0703 0.9030 C 0 0 1.4056 -0.6808 1.6753 C 0 0 1 0 0 0 2.5863 -1.0000 0.7822 C 0 0 3.4921 -0.2325 0.4888 O 0 0 2.4997 -2.2705 0.3107 O 0 0 1.9124 0.1623 2.7595 N 0 0 -3.1109 1.8868 -1.5966 H 0 0 -2.1807 2.4455 -2.8143 H 0 0 -0.8030 1.8682 -1.0114 H 0 0 -0.4962 0.8057 -2.3936 H 0 0 -2.0981 -0.8852 -1.4223 H 0 0 -2.3170 0.1412 -0.0087 H 0 0 0.3289 -1.0999 -0.9254 H 0 0 -0.7181 -1.7384 0.3394 H 0 0 -0.4428 0.4382 1.6084 H 0 0 0.7477 0.9492 0.4103 H 0 0 1.0116 -1.6042 2.1147 H 0 0 3.2498 -2.4909 -0.2817 H 0 0 1.1483 0.4071 3.3882 H 0 0 2.5809 -0.3660 3.3195 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 27 > 2.76167 > 0.57233 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1472 -0.1425 -2.1697 N 0 0 -2.4759 0.7532 -1.2353 C 0 0 -1.0646 0.2481 -0.9359 C 0 0 -0.3418 1.1807 0.0391 C 0 0 1.1229 0.7946 0.2810 C 0 0 1.3579 -0.6037 0.8706 C 0 0 1 0 0 0 2.8450 -0.8355 1.0612 C 0 0 3.4460 -0.8529 2.1259 O 0 0 3.4517 -1.0287 -0.1396 O 0 0 0.7183 -0.7542 2.1769 N 0 0 -3.2199 -1.0735 -1.7612 H 0 0 -4.1027 0.1792 -2.3187 H 0 0 -3.0595 0.8168 -0.3103 H 0 0 -2.4326 1.7564 -1.6725 H 0 0 -0.4904 0.1769 -1.8681 H 0 0 -1.1236 -0.7613 -0.5121 H 0 0 -0.8853 1.2188 0.9902 H 0 0 -0.3586 2.2014 -0.3639 H 0 0 1.5721 1.5490 0.9416 H 0 0 1.6640 0.8800 -0.6707 H 0 0 0.9798 -1.3874 0.2052 H 0 0 4.4158 -1.1800 -0.0399 H 0 0 -0.2918 -0.6629 2.0791 H 0 0 0.8791 -1.6975 2.5291 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 28 > 2.77242 > 0.58308 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7977 0.4147 -2.4883 N 0 0 -2.4366 0.8491 -1.1439 C 0 0 -0.9750 0.5105 -0.8509 C 0 0 -0.5759 0.9661 0.5548 C 0 0 0.9142 0.7673 0.8604 C 0 0 1.4249 -0.6790 0.7882 C 0 0 1 0 0 0 2.9044 -0.7172 1.1217 C 0 0 3.4050 -1.1439 2.1524 O 0 0 3.6341 -0.2012 0.0976 O 0 0 0.7359 -1.5440 1.7449 N 0 0 -2.6810 -0.5948 -2.5661 H 0 0 -3.7866 0.6012 -2.6493 H 0 0 -3.0922 0.3592 -0.4156 H 0 0 -2.5969 1.9295 -1.0638 H 0 0 -0.3263 0.9957 -1.5909 H 0 0 -0.8275 -0.5715 -0.9481 H 0 0 -1.1881 0.4481 1.3020 H 0 0 -0.8017 2.0347 0.6618 H 0 0 1.1171 1.1763 1.8598 H 0 0 1.4947 1.3898 0.1666 H 0 0 1.2975 -1.0989 -0.2155 H 0 0 4.5953 -0.2160 0.2924 H 0 0 -0.2557 -1.5913 1.5154 H 0 0 1.0869 -2.4974 1.6576 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 29 > 2.77247 > 0.58313 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1500 -0.1140 -1.8121 N 0 0 -2.5113 1.1566 -1.4911 C 0 0 -0.9948 1.0232 -1.3376 C 0 0 -0.5745 0.1658 -0.1388 C 0 0 0.9501 0.1542 0.0233 C 0 0 1.4369 -0.7739 1.1448 C 0 0 1 0 0 0 2.9522 -0.8277 1.1482 C 0 0 3.6953 -0.2795 1.9496 O 0 0 3.4014 -1.5834 0.1117 O 0 0 1.0089 -0.3046 2.4622 N 0 0 -3.0399 -0.7636 -1.0351 H 0 0 -4.1535 0.0309 -1.9167 H 0 0 -2.9497 1.5667 -0.5746 H 0 0 -2.7238 1.8653 -2.2990 H 0 0 -0.5736 2.0298 -1.2223 H 0 0 -0.5655 0.6076 -2.2580 H 0 0 -0.9278 -0.8632 -0.2700 H 0 0 -1.0473 0.5624 0.7666 H 0 0 1.3088 1.1769 0.2021 H 0 0 1.4024 -0.1604 -0.9263 H 0 0 1.0577 -1.7924 1.0005 H 0 0 4.3811 -1.6298 0.0932 H 0 0 -0.0083 -0.3089 2.5179 H 0 0 1.3292 -0.9570 3.1775 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 30 > 2.85141 > 0.66207 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8417 0.0447 -2.2389 N 0 0 -2.5664 1.1561 -1.3365 C 0 0 -1.0869 1.2445 -0.9565 C 0 0 -0.5956 0.0523 -0.1279 C 0 0 0.8599 0.2493 0.3122 C 0 0 1.4430 -0.9626 1.0521 C 0 0 1 0 0 0 2.9144 -0.7332 1.3369 C 0 0 3.4079 -0.4510 2.4194 O 0 0 3.6450 -0.8797 0.2003 O 0 0 0.7758 -1.1897 2.3335 N 0 0 -2.6594 -0.8392 -1.7661 H 0 0 -3.8340 0.0387 -2.4721 H 0 0 -3.1830 1.0594 -0.4360 H 0 0 -2.8599 2.0872 -1.8333 H 0 0 -0.9369 2.1663 -0.3805 H 0 0 -0.4776 1.3396 -1.8642 H 0 0 -0.6700 -0.8698 -0.7151 H 0 0 -1.2425 -0.0637 0.7490 H 0 0 0.9348 1.1447 0.9440 H 0 0 1.4711 0.4569 -0.5759 H 0 0 1.3481 -1.8718 0.4470 H 0 0 4.6014 -0.7327 0.3611 H 0 0 -0.2078 -1.4053 2.1784 H 0 0 1.1731 -2.0139 2.7838 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 31 > 2.85161 > 0.66227 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6868 1.3049 -0.7207 N 0 0 -2.2569 0.0734 -1.3711 C 0 0 -0.7892 0.1339 -1.7995 C 0 0 0.2195 0.3669 -0.6666 C 0 0 0.2217 -0.7552 0.3819 C 0 0 1.3154 -0.6215 1.4531 C 0 0 1 0 0 0 2.7097 -0.7013 0.8633 C 0 0 3.5503 0.1866 0.8690 O 0 0 2.9286 -1.9291 0.3239 O 0 0 1.1977 0.6390 2.1847 N 0 0 -2.5624 2.0907 -1.3577 H 0 0 -3.6849 1.2523 -0.5218 H 0 0 -2.8789 -0.0952 -2.2575 H 0 0 -2.4275 -0.7724 -0.6978 H 0 0 -0.6656 0.9340 -2.5408 H 0 0 -0.5373 -0.8017 -2.3143 H 0 0 0.0200 1.3324 -0.1882 H 0 0 1.2149 0.4443 -1.1202 H 0 0 0.3347 -1.7186 -0.1311 H 0 0 -0.7523 -0.7844 0.8855 H 0 0 1.2172 -1.4400 2.1765 H 0 0 3.8293 -2.0035 -0.0575 H 0 0 0.2701 0.7070 2.6017 H 0 0 1.8595 0.6485 2.9601 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 32 > 2.85259 > 0.66325 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3843 1.5954 -0.6354 N 0 0 -2.2839 0.1930 -1.0193 C 0 0 -0.9030 -0.1492 -1.5826 C 0 0 0.2764 0.0949 -0.6314 C 0 0 0.2128 -0.7600 0.6426 C 0 0 1.4480 -0.6417 1.5493 C 0 0 1 0 0 0 2.7106 -1.1321 0.8683 C 0 0 3.6966 -0.4604 0.6003 O 0 0 2.6209 -2.4609 0.5989 O 0 0 1.6654 0.7387 1.9800 N 0 0 -3.3384 1.7984 -0.3406 H 0 0 -2.2024 2.1868 -1.4453 H 0 0 -3.0414 -0.0209 -1.7818 H 0 0 -2.5153 -0.4383 -0.1558 H 0 0 -0.7348 0.4349 -2.4967 H 0 0 -0.9023 -1.2029 -1.8884 H 0 0 0.3271 1.1585 -0.3723 H 0 0 1.1975 -0.1358 -1.1800 H 0 0 0.0734 -1.8105 0.3576 H 0 0 -0.6717 -0.4773 1.2266 H 0 0 1.2996 -1.2542 2.4468 H 0 0 3.4323 -2.7995 0.1641 H 0 0 0.8315 1.0843 2.4533 H 0 0 2.4165 0.7687 2.6686 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 33 > 2.85264 > 0.6633 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2226 1.9199 -1.6159 N 0 0 -2.2423 0.9157 -1.3466 C 0 0 -1.6907 -0.5117 -1.3737 C 0 0 -0.8574 -0.9184 -0.1513 C 0 0 0.5175 -0.2474 -0.0681 C 0 0 1.4195 -0.8717 1.0067 C 0 0 1 0 0 0 2.7883 -0.2131 0.9896 C 0 0 3.1896 0.6111 1.8010 O 0 0 3.5434 -0.6397 -0.0574 O 0 0 0.8477 -0.6999 2.3427 N 0 0 -0.8071 1.7514 -2.5310 H 0 0 -1.6567 2.8407 -1.6626 H 0 0 -2.7101 1.1209 -0.3778 H 0 0 -3.0238 1.0062 -2.1096 H 0 0 -2.5501 -1.1932 -1.4234 H 0 0 -1.1162 -0.6819 -2.2929 H 0 0 -1.4318 -0.7173 0.7608 H 0 0 -0.7129 -2.0054 -0.1972 H 0 0 0.4024 0.8233 0.1381 H 0 0 1.0127 -0.3218 -1.0445 H 0 0 1.5481 -1.9460 0.8324 H 0 0 3.1153 -1.3050 -0.6373 H 0 0 0.7374 0.2918 2.5504 H 0 0 1.4851 -1.0756 3.0436 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 34 > 2.87533 > 0.68599 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8590 0.8155 -2.6299 N 0 0 -1.8084 0.3508 -1.6258 C 0 0 -1.1025 -0.2278 -0.3972 C 0 0 -0.2658 0.8119 0.3558 C 0 0 0.3035 0.2906 1.6826 C 0 0 1.2848 -0.8807 1.5528 C 0 0 1 0 0 0 2.5477 -0.4611 0.8305 C 0 0 3.5036 0.1142 1.3314 O 0 0 2.4765 -0.7864 -0.4860 O 0 0 1.6903 -1.3284 2.8874 N 0 0 -0.2690 0.0402 -2.9291 H 0 0 -1.3662 1.1260 -3.4574 H 0 0 -2.4481 -0.4202 -2.0695 H 0 0 -2.4562 1.1826 -1.3291 H 0 0 -0.4730 -1.0696 -0.7074 H 0 0 -1.8647 -0.6347 0.2786 H 0 0 -0.8977 1.6810 0.5792 H 0 0 0.5488 1.1785 -0.2786 H 0 0 -0.5360 -0.0038 2.3264 H 0 0 0.7997 1.1317 2.1858 H 0 0 0.8297 -1.7341 1.0403 H 0 0 3.2810 -0.5087 -0.9737 H 0 0 0.8680 -1.6208 3.4142 H 0 0 2.2820 -2.1547 2.8055 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 35 > 2.9549 > 0.76556 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4584 -0.7678 -2.6914 N 0 0 -1.9528 0.3784 -1.9383 C 0 0 -1.2260 0.5397 -0.6011 C 0 0 0.2678 0.8391 -0.7656 C 0 0 0.9705 1.1751 0.5572 C 0 0 0.9822 0.0434 1.5919 C 0 0 1 0 0 0 1.8031 -1.1336 1.1087 C 0 0 3.0201 -1.2353 1.1748 O 0 0 1.0027 -2.0787 0.5518 O 0 0 1.6104 0.5177 2.8274 N 0 0 -1.5882 -1.6187 -2.1456 H 0 0 -2.0146 -0.8823 -3.5376 H 0 0 -3.0244 0.2473 -1.7517 H 0 0 -1.8343 1.2850 -2.5414 H 0 0 -1.3682 -0.3676 -0.0029 H 0 0 -1.6992 1.3606 -0.0485 H 0 0 0.3849 1.6996 -1.4366 H 0 0 0.7748 -0.0017 -1.2517 H 0 0 0.4879 2.0621 0.9889 H 0 0 2.0027 1.4681 0.3213 H 0 0 -0.0312 -0.2872 1.8404 H 0 0 1.5193 -2.8436 0.2199 H 0 0 1.0904 1.3158 3.1906 H 0 0 1.5504 -0.2075 3.5416 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 36 > 2.95491 > 0.76557 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1698 0.7084 -2.6375 N 0 0 -2.0459 0.2521 -1.5652 C 0 0 -1.2541 -0.2635 -0.3612 C 0 0 -0.4072 0.8246 0.3074 C 0 0 0.2552 0.3641 1.6134 C 0 0 1.2632 -0.7816 1.4617 C 0 0 1 0 0 0 2.4684 -0.3491 0.6533 C 0 0 3.4351 0.2669 1.0796 O 0 0 2.3287 -0.7151 -0.6469 O 0 0 1.7595 -1.1736 2.7832 N 0 0 -0.5750 -0.0599 -2.9449 H 0 0 -1.7327 0.9757 -3.4438 H 0 0 -2.6862 -0.5515 -1.9454 H 0 0 -2.7006 1.0751 -1.2589 H 0 0 -0.6186 -1.0977 -0.6797 H 0 0 -1.9640 -0.6678 0.3708 H 0 0 -1.0517 1.6816 0.5411 H 0 0 0.3569 1.1938 -0.3856 H 0 0 -0.5355 0.0666 2.3151 H 0 0 0.7536 1.2355 2.0598 H 0 0 0.8060 -1.6642 1.0036 H 0 0 3.0942 -0.4297 -1.1897 H 0 0 0.9787 -1.4722 3.3667 H 0 0 2.3705 -1.9847 2.6920 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 37 > 2.95494 > 0.7656 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2624 0.4258 -2.7075 N 0 0 -2.1166 0.2733 -1.5360 C 0 0 -1.3196 -0.1456 -0.2983 C 0 0 -0.2984 0.9095 0.1397 C 0 0 0.3794 0.5825 1.4776 C 0 0 1.2173 -0.7018 1.4848 C 0 0 1 0 0 0 2.4141 -0.5818 0.5650 C 0 0 3.4777 -0.0431 0.8376 O 0 0 2.1455 -1.1375 -0.6445 O 0 0 1.7421 -0.9349 2.8326 N 0 0 -0.7936 -0.4567 -2.9076 H 0 0 -1.8386 0.6354 -3.5215 H 0 0 -2.8788 -0.4850 -1.7466 H 0 0 -2.6382 1.2171 -1.3443 H 0 0 -0.8183 -1.0993 -0.4993 H 0 0 -2.0257 -0.3258 0.5216 H 0 0 -0.8101 1.8742 0.2490 H 0 0 0.4620 1.0503 -0.6365 H 0 0 -0.3975 0.5180 2.2511 H 0 0 1.0145 1.4374 1.7472 H 0 0 0.6200 -1.5753 1.2054 H 0 0 2.9056 -1.0566 -1.2592 H 0 0 0.9683 -1.0197 3.4908 H 0 0 2.2342 -1.8275 2.8581 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 38 > 2.95498 > 0.76564 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9502 1.5204 -2.1536 N 0 0 -1.8874 1.0311 -1.1503 C 0 0 -1.7091 -0.4646 -0.8811 C 0 0 -0.3212 -0.8807 -0.3768 C 0 0 0.0520 -0.2430 0.9671 C 0 0 1.3497 -0.8158 1.5507 C 0 0 1 0 0 0 2.5505 -0.4003 0.7267 C 0 0 3.1355 0.6712 0.8006 O 0 0 2.8917 -1.3803 -0.1492 O 0 0 1.5602 -0.2874 2.8995 N 0 0 -1.0852 1.0119 -3.0264 H 0 0 -1.1519 2.4983 -2.3571 H 0 0 -2.9096 1.2092 -1.5029 H 0 0 -1.7648 1.6057 -0.2269 H 0 0 -1.9232 -1.0227 -1.8018 H 0 0 -2.4637 -0.7796 -0.1496 H 0 0 0.4330 -0.6371 -1.1333 H 0 0 -0.3142 -1.9726 -0.2690 H 0 0 -0.7707 -0.4123 1.6741 H 0 0 0.1504 0.8426 0.8426 H 0 0 1.3030 -1.9088 1.6144 H 0 0 3.6597 -1.1230 -0.7024 H 0 0 0.7710 -0.5403 3.4930 H 0 0 2.3796 -0.7289 3.3157 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 39 > 2.97736 > 0.78802 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9060 2.1001 -1.6624 N 0 0 -1.6484 0.8690 -1.8953 C 0 0 -1.9687 0.1164 -0.6018 C 0 0 -0.7881 -0.6271 0.0369 C 0 0 0.2726 0.2840 0.6637 C 0 0 1.2763 -0.4864 1.5322 C 0 0 1 0 0 0 2.1793 -1.3687 0.6873 C 0 0 3.2119 -0.9992 0.1421 O 0 0 1.7024 -2.6355 0.5733 O 0 0 2.1358 0.4663 2.2402 N 0 0 -0.7879 2.5975 -2.5439 H 0 0 -1.4438 2.7165 -1.0547 H 0 0 -2.5887 1.1244 -2.3969 H 0 0 -1.0825 0.2246 -2.5765 H 0 0 -2.4260 0.7932 0.1307 H 0 0 -2.7346 -0.6331 -0.8407 H 0 0 -0.3269 -1.2807 -0.7126 H 0 0 -1.1945 -1.2818 0.8182 H 0 0 0.8122 0.8154 -0.1289 H 0 0 -0.2314 1.0400 1.2797 H 0 0 0.7625 -1.0889 2.2887 H 0 0 0.8611 -2.8126 1.0452 H 0 0 2.6488 1.0393 1.5712 H 0 0 2.8326 -0.0366 2.7883 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 40 > 2.97741 > 0.78807 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9819 1.7109 -1.9978 N 0 0 -1.9287 1.0245 -1.1278 C 0 0 -1.6381 -0.4749 -1.0348 C 0 0 -0.2505 -0.8434 -0.4940 C 0 0 -0.0083 -0.3540 0.9391 C 0 0 1.2964 -0.8978 1.5349 C 0 0 1 0 0 0 2.5048 -0.2973 0.8473 C 0 0 2.9966 0.7966 1.0864 O 0 0 2.9728 -1.1342 -0.1142 O 0 0 1.3867 -0.5258 2.9479 N 0 0 -1.0235 1.3105 -2.9340 H 0 0 -1.2552 2.6882 -2.0914 H 0 0 -2.9409 1.1665 -1.5229 H 0 0 -1.9079 1.4829 -0.1341 H 0 0 -1.7511 -0.9246 -2.0298 H 0 0 -2.4031 -0.9395 -0.4003 H 0 0 0.5216 -0.4484 -1.1636 H 0 0 -0.1571 -1.9364 -0.5198 H 0 0 -0.8533 -0.6714 1.5641 H 0 0 0.0080 0.7429 0.9535 H 0 0 1.3343 -1.9908 1.4653 H 0 0 3.7481 -0.7554 -0.5807 H 0 0 0.5876 -0.9064 3.4536 H 0 0 2.2137 -0.9545 3.3622 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 41 > 2.9775 > 0.78816 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.4370 1.4509 -2.2943 N 0 0 -0.9249 0.0788 -2.2329 C 0 0 -1.5887 -0.2436 -0.8921 C 0 0 -0.6962 -0.1083 0.3489 C 0 0 0.5236 -1.0403 0.3236 C 0 0 1.3818 -0.9979 1.5978 C 0 0 1 0 0 0 1.9609 0.3800 1.8520 C 0 0 1.7238 1.0993 2.8120 O 0 0 2.8209 0.7258 0.8585 O 0 0 0.6133 -1.3969 2.7761 N 0 0 0.3130 1.5815 -1.6170 H 0 0 -0.0212 1.6196 -3.2096 H 0 0 -0.1034 -0.6153 -2.4371 H 0 0 -1.6629 -0.0619 -3.0306 H 0 0 -1.9785 -1.2684 -0.9369 H 0 0 -2.4613 0.4094 -0.7604 H 0 0 -1.3144 -0.3359 1.2255 H 0 0 -0.3737 0.9328 0.4615 H 0 0 1.1582 -0.7827 -0.5325 H 0 0 0.1829 -2.0707 0.1576 H 0 0 2.2218 -1.6952 1.4937 H 0 0 3.2120 1.6128 1.0084 H 0 0 0.2254 -2.3283 2.6319 H 0 0 1.2337 -1.4685 3.5818 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 42 > 3.00062 > 0.81128 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5534 1.4894 -2.4459 N 0 0 -1.7061 1.2217 -1.2886 C 0 0 -1.6760 -0.2773 -0.9921 C 0 0 -0.8720 -0.6291 0.2648 C 0 0 0.6237 -0.3191 0.1343 C 0 0 1.4603 -0.8678 1.2995 C 0 0 1 0 0 0 2.9335 -0.6234 1.0368 C 0 0 3.6368 0.2172 1.5785 O 0 0 3.3937 -1.4810 0.0881 O 0 0 1.1229 -0.2145 2.5637 N 0 0 -3.5057 1.1819 -2.2527 H 0 0 -2.6043 2.4953 -2.6013 H 0 0 -2.0897 1.7722 -0.4228 H 0 0 -0.6996 1.5928 -1.5038 H 0 0 -1.2666 -0.8215 -1.8526 H 0 0 -2.7022 -0.6403 -0.8498 H 0 0 -0.9993 -1.7008 0.4616 H 0 0 -1.2976 -0.0950 1.1221 H 0 0 0.7768 0.7646 0.0540 H 0 0 0.9925 -0.7475 -0.8067 H 0 0 1.3069 -1.9471 1.4159 H 0 0 4.3459 -1.3383 -0.0999 H 0 0 0.1500 -0.4014 2.8012 H 0 0 1.6764 -0.6223 3.3169 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 43 > 3.0087 > 0.81936 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8926 1.4573 -0.9041 N 0 0 -2.6031 0.0849 -1.3017 C 0 0 -1.3108 -0.4337 -0.6666 C 0 0 -0.0688 0.3395 -1.1217 C 0 0 1.2464 -0.2892 -0.6426 C 0 0 1.4166 -0.4036 0.8793 C 0 0 1 0 0 0 2.7591 -1.0341 1.1984 C 0 0 3.7394 -0.4624 1.6535 O 0 0 2.7400 -2.3614 0.9064 O 0 0 1.3807 0.9066 1.5276 N 0 0 -3.7920 1.7393 -1.2917 H 0 0 -2.9886 1.5079 0.1092 H 0 0 -2.5313 0.0329 -2.3934 H 0 0 -3.4365 -0.5579 -0.9976 H 0 0 -1.1954 -1.4912 -0.9344 H 0 0 -1.4033 -0.3913 0.4250 H 0 0 -0.1261 1.3819 -0.7890 H 0 0 -0.0482 0.3678 -2.2186 H 0 0 2.0784 0.2946 -1.0602 H 0 0 1.3357 -1.2873 -1.0915 H 0 0 0.6375 -1.0330 1.3229 H 0 0 3.5999 -2.7898 1.1044 H 0 0 0.4690 1.3381 1.3833 H 0 0 1.4770 0.7912 2.5361 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 44 > 3.12461 > 0.93527 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7469 1.0754 -2.1752 N 0 0 -2.6436 0.0987 -1.0978 C 0 0 -1.1904 -0.2845 -0.8073 C 0 0 -0.3561 0.8865 -0.2778 C 0 0 1.1172 0.5270 -0.0426 C 0 0 1.3812 -0.5908 0.9766 C 0 0 1 0 0 0 2.8752 -0.8204 1.1076 C 0 0 3.5792 -0.4945 2.0527 O 0 0 3.3548 -1.4551 0.0056 O 0 0 0.8714 -0.2456 2.3029 N 0 0 -2.3390 0.6914 -3.0266 H 0 0 -3.7296 1.2494 -2.3814 H 0 0 -3.2031 -0.8004 -1.3786 H 0 0 -3.1107 0.5063 -0.1948 H 0 0 -0.7255 -0.6907 -1.7143 H 0 0 -1.2010 -1.0931 -0.0677 H 0 0 -0.8031 1.2729 0.6454 H 0 0 -0.3828 1.7119 -0.9995 H 0 0 1.6458 1.4377 0.2715 H 0 0 1.5625 0.2484 -1.0069 H 0 0 0.9242 -1.5355 0.6628 H 0 0 4.3210 -1.6128 0.0685 H 0 0 -0.1414 -0.1401 2.2667 H 0 0 1.0476 -1.0159 2.9474 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 45 > 3.26624 > 1.0769 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0313 1.3169 -0.9107 N 0 0 -2.5281 0.0789 -1.4939 C 0 0 -1.2258 -0.3854 -0.8368 C 0 0 -0.0510 0.5683 -1.0764 C 0 0 1.2959 -0.0014 -0.6111 C 0 0 1.3935 -0.3489 0.8815 C 0 0 1 0 0 0 2.7748 -0.8944 1.1906 C 0 0 3.6646 -0.3152 1.7971 O 0 0 2.9093 -2.1520 0.6929 O 0 0 1.1856 0.8271 1.7254 N 0 0 -2.3769 2.0764 -1.0920 H 0 0 -3.9005 1.5782 -1.3745 H 0 0 -2.3814 0.2135 -2.5712 H 0 0 -3.2873 -0.7000 -1.3636 H 0 0 -0.9733 -1.3740 -1.2400 H 0 0 -1.3920 -0.5159 0.2390 H 0 0 -0.2344 1.5307 -0.5866 H 0 0 0.0254 0.7787 -2.1507 H 0 0 2.0825 0.7206 -0.8703 H 0 0 1.5153 -0.8983 -1.2054 H 0 0 0.6610 -1.1132 1.1630 H 0 0 3.7972 -2.5245 0.8805 H 0 0 0.2432 1.1888 1.5871 H 0 0 1.2377 0.5562 2.7071 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 46 > 3.3441 > 1.15476 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9598 -0.3958 -1.4913 N 0 0 -2.2240 0.8627 -1.5099 C 0 0 -0.8213 0.7246 -0.9127 C 0 0 -0.8277 0.3925 0.5829 C 0 0 0.5634 0.4700 1.2266 C 0 0 1.6252 -0.4699 0.6372 C 0 0 1 0 0 0 2.9377 -0.2874 1.3761 C 0 0 3.4380 -1.0708 2.1704 O 0 0 3.5121 0.8964 1.0356 O 0 0 1.2378 -1.8737 0.7689 N 0 0 -3.1283 -0.6847 -0.5290 H 0 0 -3.8796 -0.2540 -1.9072 H 0 0 -2.7918 1.6282 -0.9695 H 0 0 -2.1343 1.1972 -2.5492 H 0 0 -0.2892 1.6714 -1.0676 H 0 0 -0.2682 -0.0430 -1.4668 H 0 0 -1.2581 -0.6006 0.7517 H 0 0 -1.4803 1.1039 1.1044 H 0 0 0.4559 0.2712 2.3019 H 0 0 0.9195 1.5063 1.1553 H 0 0 1.8049 -0.2562 -0.4221 H 0 0 4.3627 1.0358 1.5038 H 0 0 0.3881 -2.0487 0.2345 H 0 0 1.9552 -2.4664 0.3519 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 47 > 3.34428 > 1.15494 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0879 1.2331 -2.2213 N 0 0 -1.6639 -0.0386 -1.8013 C 0 0 -1.8895 -0.1251 -0.2894 C 0 0 -0.6380 0.0296 0.5846 C 0 0 0.4268 -1.0433 0.3158 C 0 0 1.6466 -0.9752 1.2482 C 0 0 1 0 0 0 2.3899 0.3400 1.1220 C 0 0 2.5274 1.1813 1.9986 O 0 0 2.9199 0.4695 -0.1225 O 0 0 1.2628 -1.1527 2.6479 N 0 0 -0.1574 1.3405 -1.8203 H 0 0 -1.6455 2.0010 -1.8493 H 0 0 -1.0252 -0.8578 -2.1466 H 0 0 -2.6273 -0.1633 -2.3082 H 0 0 -2.3607 -1.0903 -0.0649 H 0 0 -2.6135 0.6446 0.0079 H 0 0 -0.9588 -0.0247 1.6318 H 0 0 -0.2106 1.0288 0.4448 H 0 0 0.7749 -0.9559 -0.7201 H 0 0 -0.0346 -2.0354 0.4048 H 0 0 2.3478 -1.7775 0.9888 H 0 0 3.4111 1.3126 -0.2229 H 0 0 0.7737 -2.0402 2.7580 H 0 0 2.0991 -1.2150 3.2275 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 48 > 3.3536 > 1.16426 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7837 1.3232 -0.4731 N 0 0 -1.7020 1.4590 -1.4406 C 0 0 -1.1367 0.1045 -1.8742 C 0 0 -0.5218 -0.7506 -0.7587 C 0 0 0.6537 -0.0681 -0.0504 C 0 0 1.4090 -1.0006 0.9080 C 0 0 1 0 0 0 2.6217 -0.2871 1.4731 C 0 0 2.7399 0.1547 2.6070 O 0 0 3.5964 -0.1913 0.5308 O 0 0 0.5729 -1.4112 2.0355 N 0 0 -2.4253 0.9215 0.3920 H 0 0 -3.1349 2.2484 -0.2287 H 0 0 -0.9128 2.0944 -1.0259 H 0 0 -2.0918 1.9746 -2.3253 H 0 0 -0.3760 0.2788 -2.6457 H 0 0 -1.9324 -0.4780 -2.3564 H 0 0 -0.1728 -1.6893 -1.2069 H 0 0 -1.2976 -1.0226 -0.0347 H 0 0 0.2993 0.8122 0.5010 H 0 0 1.3513 0.3102 -0.8089 H 0 0 1.7532 -1.9012 0.3862 H 0 0 4.3908 0.2700 0.8747 H 0 0 -0.2275 -1.9432 1.6974 H 0 0 1.0971 -2.0482 2.6350 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 49 > 3.38536 > 1.19602 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4302 1.0153 -2.0632 N 0 0 -1.5080 -0.1116 -1.9918 C 0 0 -0.9989 -0.3624 -0.5698 C 0 0 -0.1095 0.7641 -0.0334 C 0 0 0.3907 0.5186 1.3975 C 0 0 1.3059 -0.6997 1.5706 C 0 0 1 0 0 0 2.6079 -0.5198 0.8188 C 0 0 3.5843 0.1022 1.2128 O 0 0 2.5477 -1.1281 -0.3938 O 0 0 1.6526 -0.8524 2.9859 N 0 0 -1.9419 1.8788 -1.8316 H 0 0 -2.7530 1.1252 -3.0238 H 0 0 -0.6650 0.0595 -2.6704 H 0 0 -2.0308 -1.0083 -2.3422 H 0 0 -0.4354 -1.3018 -0.5836 H 0 0 -1.8495 -0.5154 0.1061 H 0 0 -0.6748 1.7034 -0.0245 H 0 0 0.7398 0.9218 -0.7079 H 0 0 -0.4825 0.4179 2.0557 H 0 0 0.9215 1.4237 1.7235 H 0 0 0.8156 -1.6236 1.2484 H 0 0 3.3782 -1.0099 -0.9022 H 0 0 0.8022 -0.9747 3.5347 H 0 0 2.1970 -1.7049 3.1144 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 50 > 3.41735 > 1.22801 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4586 1.7793 -2.3539 N 0 0 -1.7075 1.2842 -1.2042 C 0 0 -1.4491 -0.2179 -1.3264 C 0 0 -0.7450 -0.8122 -0.1013 C 0 0 0.6785 -0.2790 0.0974 C 0 0 1.4620 -1.0317 1.1829 C 0 0 1 0 0 0 2.8888 -0.5215 1.2378 C 0 0 3.3686 0.1987 2.1015 O 0 0 3.5958 -0.9761 0.1697 O 0 0 0.8730 -0.8399 2.5077 N 0 0 -1.9466 1.5713 -3.2107 H 0 0 -3.3416 1.2752 -2.4274 H 0 0 -0.7650 1.8369 -1.1453 H 0 0 -2.2729 1.4995 -0.2914 H 0 0 -2.4055 -0.7413 -1.4544 H 0 0 -0.8549 -0.4245 -2.2255 H 0 0 -0.7048 -1.9013 -0.2267 H 0 0 -1.3522 -0.6163 0.7899 H 0 0 0.6477 0.7899 0.3444 H 0 0 1.2200 -0.3543 -0.8545 H 0 0 1.4904 -2.1066 0.9691 H 0 0 4.5228 -0.6556 0.1840 H 0 0 1.4022 -1.3735 3.1970 H 0 0 -0.0711 -1.2222 2.5254 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 51 > 3.42996 > 1.24062 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9566 -0.3151 -2.3681 N 0 0 -1.5896 0.9886 -1.8296 C 0 0 -1.7921 1.0609 -0.3146 C 0 0 -0.9997 0.0376 0.5099 C 0 0 0.5194 0.1995 0.3823 C 0 0 1.3119 -0.8092 1.2271 C 0 0 1 0 0 0 2.7916 -0.6887 0.9178 C 0 0 3.6384 -0.1578 1.6221 O 0 0 3.0717 -1.2575 -0.2844 O 0 0 1.1416 -0.5734 2.6603 N 0 0 -2.9342 -0.5108 -2.1568 H 0 0 -1.8811 -0.2952 -3.3842 H 0 0 -2.2088 1.7564 -2.3072 H 0 0 -0.5507 1.2113 -2.0915 H 0 0 -2.8589 0.9297 -0.0913 H 0 0 -1.5303 2.0711 0.0243 H 0 0 -1.2879 -0.9805 0.2232 H 0 0 -1.2974 0.1618 1.5575 H 0 0 0.8051 1.2237 0.6574 H 0 0 0.8076 0.0781 -0.6686 H 0 0 0.9974 -1.8358 1.0054 H 0 0 4.0245 -1.1874 -0.5067 H 0 0 0.1657 -0.7063 2.9205 H 0 0 1.6664 -1.2721 3.1859 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 52 > 3.44173 > 1.25239 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5788 0.9796 -2.7122 N 0 0 -1.6844 0.2194 -1.8452 C 0 0 -1.7315 0.7766 -0.4228 C 0 0 -0.9010 -0.0365 0.5770 C 0 0 0.6082 0.0456 0.3220 C 0 0 1.4389 -0.7629 1.3301 C 0 0 1 0 0 0 2.9023 -0.7392 0.9337 C 0 0 3.7847 -0.0755 1.4589 O 0 0 3.1207 -1.5674 -0.1217 O 0 0 1.3475 -0.2328 2.6899 N 0 0 -2.2836 1.9548 -2.7389 H 0 0 -2.5006 0.6311 -3.6667 H 0 0 -0.6702 0.2745 -2.2521 H 0 0 -1.9921 -0.8315 -1.8491 H 0 0 -2.7722 0.7806 -0.0730 H 0 0 -1.3932 1.8205 -0.4154 H 0 0 -1.2237 -1.0844 0.5564 H 0 0 -1.1256 0.3451 1.5796 H 0 0 0.9264 1.0967 0.3324 H 0 0 0.8264 -0.3249 -0.6865 H 0 0 1.1135 -1.8094 1.3529 H 0 0 4.0618 -1.5637 -0.3983 H 0 0 0.3926 -0.3223 3.0332 H 0 0 1.5520 0.7661 2.6858 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 53 > 3.5004 > 1.31106 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9659 1.4536 -2.2467 N 0 0 -1.9589 1.4745 -1.1924 C 0 0 -1.2912 0.1059 -1.0693 C 0 0 -0.2222 0.1079 0.0277 C 0 0 0.4432 -1.2706 0.1530 C 0 0 1.5738 -1.3522 1.1923 C 0 0 1 0 0 0 2.7975 -0.5485 0.7927 C 0 0 3.0070 -0.0817 -0.3187 O 0 0 3.6964 -0.4639 1.8078 O 0 0 1.1213 -0.9044 2.5076 N 0 0 -3.6833 0.7651 -2.0228 H 0 0 -3.4374 2.3564 -2.2816 H 0 0 -2.4320 1.7523 -0.2442 H 0 0 -1.2109 2.2388 -1.4288 H 0 0 -0.8315 -0.1698 -2.0269 H 0 0 -2.0459 -0.6575 -0.8415 H 0 0 -0.6880 0.3874 0.9799 H 0 0 0.5287 0.8722 -0.2015 H 0 0 0.8372 -1.5677 -0.8276 H 0 0 -0.3275 -2.0086 0.4125 H 0 0 1.8956 -2.3987 1.2601 H 0 0 4.5023 0.0271 1.5401 H 0 0 0.3118 -1.4529 2.7955 H 0 0 1.8478 -1.0856 3.1994 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 54 > 3.54371 > 1.35437 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8119 0.9481 -2.2413 N 0 0 -1.4033 -0.3018 -1.6120 C 0 0 -1.6903 -0.3147 -0.1089 C 0 0 -0.9623 0.7531 0.7165 C 0 0 0.5669 0.7568 0.5937 C 0 0 1.2639 -0.5663 0.9415 C 0 0 1 0 0 0 2.7616 -0.4228 0.7492 C 0 0 3.6019 -0.3387 1.6333 O 0 0 3.0681 -0.3971 -0.5748 O 0 0 1.0326 -0.9473 2.3342 N 0 0 -1.2540 1.7181 -1.8753 H 0 0 -1.6100 0.9040 -3.2395 H 0 0 -0.3416 -0.4835 -1.8074 H 0 0 -1.9576 -1.1222 -2.0812 H 0 0 -1.4432 -1.3080 0.2845 H 0 0 -2.7698 -0.1924 0.0494 H 0 0 -1.2432 0.6277 1.7693 H 0 0 -1.3329 1.7458 0.4328 H 0 0 0.9589 1.5547 1.2399 H 0 0 0.8406 1.0574 -0.4256 H 0 0 0.9206 -1.3825 0.2967 H 0 0 4.0333 -0.3037 -0.7229 H 0 0 0.0377 -1.1039 2.4887 H 0 0 1.4878 -1.8397 2.5241 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 55 > 3.61787 > 1.42853 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1613 2.0035 -2.1935 N 0 0 -1.5788 0.9600 -1.2644 C 0 0 -0.3584 0.2308 -0.7010 C 0 0 -0.7775 -0.8680 0.2766 C 0 0 0.3663 -1.7873 0.7331 C 0 0 1.4873 -1.1607 1.5784 C 0 0 1 0 0 0 2.4423 -0.2870 0.7888 C 0 0 2.7356 0.8733 1.0414 O 0 0 2.9925 -0.9817 -0.2407 O 0 0 0.9534 -0.3778 2.6915 N 0 0 -0.5764 2.6822 -1.7075 H 0 0 -1.9812 2.5141 -2.5186 H 0 0 -2.2300 0.2545 -1.7914 H 0 0 -2.1604 1.4085 -0.4515 H 0 0 0.2223 -0.2072 -1.5221 H 0 0 0.2839 0.9563 -0.1911 H 0 0 -1.2738 -0.4203 1.1457 H 0 0 -1.5312 -1.5012 -0.2096 H 0 0 -0.0887 -2.5916 1.3277 H 0 0 0.7945 -2.2767 -0.1505 H 0 0 2.0948 -1.9698 2.0036 H 0 0 3.6278 -0.4349 -0.7502 H 0 0 1.7147 -0.0911 3.3059 H 0 0 0.3373 -0.9619 3.2556 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 56 > 3.70622 > 1.51688 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1694 0.2952 -2.5659 N 0 0 -1.9177 1.3674 -1.6108 C 0 0 -1.5308 0.8272 -0.2329 C 0 0 -0.2100 0.0504 -0.2407 C 0 0 0.1691 -0.4109 1.1722 C 0 0 1.4626 -1.2350 1.1868 C 0 0 1 0 0 0 2.6722 -0.4268 0.7718 C 0 0 3.4004 -0.7158 -0.1688 O 0 0 2.8677 0.6578 1.5622 O 0 0 1.7296 -1.7499 2.5288 N 0 0 -2.9275 -0.2954 -2.2268 H 0 0 -2.4897 0.6950 -3.4469 H 0 0 -2.8211 1.9799 -1.5165 H 0 0 -1.1222 2.0143 -1.9961 H 0 0 -2.3343 0.1874 0.1534 H 0 0 -1.4450 1.6753 0.4576 H 0 0 0.5813 0.6891 -0.6503 H 0 0 -0.2932 -0.8250 -0.8955 H 0 0 -0.6519 -1.0188 1.5747 H 0 0 0.2617 0.4660 1.8258 H 0 0 1.3654 -2.0827 0.4984 H 0 0 3.6548 1.1737 1.2856 H 0 0 0.9390 -2.3108 2.8439 H 0 0 2.5303 -2.3805 2.5009 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 57 > 3.80298 > 1.61364 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4328 -0.6379 -1.9701 N 0 0 -1.8416 -0.1290 -0.7368 C 0 0 -0.8926 1.0288 -1.0472 C 0 0 -0.2756 1.6574 0.2082 C 0 0 1.1340 1.1543 0.5475 C 0 0 1.2516 -0.3227 0.9422 C 0 0 1 0 0 0 2.7064 -0.6679 1.2181 C 0 0 3.2090 -0.7972 2.3269 O 0 0 3.4202 -0.8101 0.0694 O 0 0 0.4953 -0.6337 2.1550 N 0 0 -1.6979 -0.9868 -2.5841 H 0 0 -3.0281 -1.4366 -1.7547 H 0 0 -1.3196 -0.9456 -0.2327 H 0 0 -2.6444 0.2113 -0.0741 H 0 0 -0.1054 0.7096 -1.7413 H 0 0 -1.4664 1.8085 -1.5662 H 0 0 -0.9457 1.5576 1.0694 H 0 0 -0.1853 2.7365 0.0248 H 0 0 1.7893 1.3548 -0.3105 H 0 0 1.5298 1.7769 1.3621 H 0 0 0.9022 -0.9828 0.1423 H 0 0 2.9095 -0.6838 -0.7586 H 0 0 -0.4982 -0.4773 1.9930 H 0 0 0.7605 0.0087 2.9013 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 58 > 3.98207 > 1.79273 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9154 2.0570 -0.2791 N 0 0 -1.3102 1.3136 -1.3776 C 0 0 -0.2329 0.3427 -0.8864 C 0 0 -0.7873 -0.7481 0.0333 C 0 0 0.1972 -1.8910 0.3285 C 0 0 1.4566 -1.5507 1.1417 C 0 0 1 0 0 0 2.5135 -0.8537 0.3048 C 0 0 2.9766 -1.3440 -0.7204 O 0 0 2.9150 0.3541 0.7682 O 0 0 1.1456 -0.7898 2.3500 N 0 0 -2.5730 2.7392 -0.6541 H 0 0 -1.1979 2.5897 0.2108 H 0 0 -2.0911 0.7660 -1.9162 H 0 0 -0.8614 2.0216 -2.0830 H 0 0 0.2352 -0.1226 -1.7623 H 0 0 0.5460 0.9118 -0.3686 H 0 0 -1.1396 -0.3074 0.9729 H 0 0 -1.6701 -1.1927 -0.4444 H 0 0 -0.3607 -2.6586 0.8823 H 0 0 0.4874 -2.3579 -0.6215 H 0 0 1.9168 -2.4933 1.4651 H 0 0 2.4568 0.6558 1.5806 H 0 0 0.4056 -1.2617 2.8688 H 0 0 1.9572 -0.7839 2.9676 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 59 > 4.0397 > 1.85036 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5230 1.8926 -1.4048 N 0 0 -1.5766 0.8276 -1.7154 C 0 0 -0.9875 0.2482 -0.4284 C 0 0 0.0090 -0.8709 -0.7350 C 0 0 0.4874 -1.6651 0.4903 C 0 0 1.3399 -0.9226 1.5307 C 0 0 1 0 0 0 2.5127 -0.1968 0.9036 C 0 0 2.6917 1.0126 0.8881 O 0 0 3.3806 -1.0850 0.3520 O 0 0 0.5606 0.0424 2.3022 N 0 0 -2.0452 2.6417 -0.9054 H 0 0 -2.8676 2.3020 -2.2721 H 0 0 -0.7783 1.2249 -2.3520 H 0 0 -2.0949 0.0446 -2.2791 H 0 0 -1.7946 -0.1394 0.2054 H 0 0 -0.4874 1.0508 0.1244 H 0 0 0.8695 -0.4596 -1.2759 H 0 0 -0.4668 -1.5848 -1.4201 H 0 0 1.0781 -2.5111 0.1132 H 0 0 -0.3833 -2.1135 0.9870 H 0 0 1.7467 -1.6510 2.2430 H 0 0 4.1513 -0.6354 -0.0555 H 0 0 -0.2255 -0.4294 2.7473 H 0 0 1.1313 0.4201 3.0578 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 60 > 4.07381 > 1.88447 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5622 0.9446 -2.6191 N 0 0 -2.3790 0.5274 -1.4859 C 0 0 -1.6293 0.6629 -0.1593 C 0 0 -0.4057 -0.2545 -0.0637 C 0 0 0.2720 -0.1324 1.3067 C 0 0 1.4719 -1.0778 1.4473 C 0 0 1 0 0 0 2.6010 -0.7416 0.4981 C 0 0 3.0708 -1.5257 -0.3160 O 0 0 3.0452 0.5305 0.6532 O 0 0 2.0261 -1.0340 2.8000 N 0 0 -1.2855 1.9185 -2.5025 H 0 0 -2.1199 0.9050 -3.4711 H 0 0 -3.2837 1.1444 -1.4525 H 0 0 -2.6959 -0.5108 -1.6324 H 0 0 -1.3218 1.7059 -0.0118 H 0 0 -2.3244 0.4222 0.6547 H 0 0 -0.7147 -1.2939 -0.2276 H 0 0 0.3107 -0.0001 -0.8528 H 0 0 -0.4649 -0.3664 2.0862 H 0 0 0.5790 0.9093 1.4656 H 0 0 1.1557 -2.1065 1.2388 H 0 0 3.7783 0.7385 0.0355 H 0 0 2.2837 -0.0755 3.0350 H 0 0 1.3048 -1.2981 3.4705 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 61 > 4.12204 > 1.9327 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6433 1.5230 -2.4850 N 0 0 -1.9137 0.6643 -1.3368 C 0 0 -0.6192 0.0728 -0.7756 C 0 0 -0.9014 -0.8194 0.4339 C 0 0 0.3119 -1.6181 0.9355 C 0 0 1.4933 -0.8250 1.5180 C 0 0 1 0 0 0 2.3339 -0.1128 0.4764 C 0 0 2.6166 1.0772 0.4676 O 0 0 2.7948 -0.9894 -0.4533 O 0 0 1.0517 0.1551 2.5084 N 0 0 -1.1558 0.9885 -3.2033 H 0 0 -1.0042 2.2683 -2.2106 H 0 0 -2.4273 1.2510 -0.5674 H 0 0 -2.5946 -0.1360 -1.6462 H 0 0 -0.1108 -0.5099 -1.5535 H 0 0 0.0474 0.8916 -0.4861 H 0 0 -1.6797 -1.5441 0.1614 H 0 0 -1.3210 -0.2168 1.2481 H 0 0 0.6625 -2.2669 0.1232 H 0 0 -0.0537 -2.2949 1.7201 H 0 0 2.1668 -1.5280 2.0247 H 0 0 3.3570 -0.5462 -1.1239 H 0 0 0.5154 -0.3137 3.2375 H 0 0 1.8623 0.5652 2.9710 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 62 > 4.12767 > 1.93833 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1433 1.6285 -2.4603 N 0 0 -1.5058 1.2152 -1.1097 C 0 0 -0.4584 0.2516 -0.5503 C 0 0 -0.8121 -0.1776 0.8741 C 0 0 0.0709 -1.2995 1.4414 C 0 0 1.5665 -1.0039 1.6437 C 0 0 1 0 0 0 2.3745 -0.9697 0.3609 C 0 0 3.0904 -0.0530 -0.0173 O 0 0 2.2415 -2.1354 -0.3238 O 0 0 1.8056 0.2390 2.3753 N 0 0 -1.8764 2.2270 -2.8386 H 0 0 -1.0984 0.8122 -3.0689 H 0 0 -2.4906 0.7356 -1.1299 H 0 0 -1.5793 2.1027 -0.4721 H 0 0 0.5181 0.7469 -0.5583 H 0 0 -0.3868 -0.6333 -1.1947 H 0 0 -0.7918 0.6932 1.5398 H 0 0 -1.8483 -0.5404 0.8845 H 0 0 -0.0487 -2.1880 0.8089 H 0 0 -0.3493 -1.5723 2.4192 H 0 0 1.9987 -1.8146 2.2440 H 0 0 2.7729 -2.1357 -1.1483 H 0 0 1.2638 0.2358 3.2388 H 0 0 1.4671 1.0335 1.8343 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 63 > 4.18425 > 1.99491 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0992 1.9739 -2.0688 N 0 0 -0.9935 1.2466 -1.4544 C 0 0 -1.5275 0.0764 -0.6290 C 0 0 -0.4198 -0.8017 -0.0371 C 0 0 0.4316 -0.0791 1.0145 C 0 0 1.4228 -1.0256 1.7051 C 0 0 1 0 0 0 2.4609 -1.5781 0.7534 C 0 0 2.6522 -2.7725 0.5652 O 0 0 3.1674 -0.6014 0.1320 O 0 0 2.1435 -0.3292 2.7695 N 0 0 -2.7109 2.3452 -1.3429 H 0 0 -1.7338 2.7799 -2.5743 H 0 0 -0.4236 1.9375 -0.8256 H 0 0 -0.3264 0.8798 -2.2416 H 0 0 -2.1581 -0.5572 -1.2663 H 0 0 -2.1703 0.4482 0.1790 H 0 0 0.2175 -1.1754 -0.8472 H 0 0 -0.8906 -1.6781 0.4254 H 0 0 -0.2362 0.3577 1.7685 H 0 0 0.9691 0.7540 0.5463 H 0 0 0.8782 -1.8698 2.1441 H 0 0 3.8387 -0.9703 -0.4807 H 0 0 1.4779 0.0524 3.4406 H 0 0 2.7172 -0.9943 3.2873 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 64 > 4.22762 > 2.03828 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6528 1.3269 -2.1008 N 0 0 -1.4104 1.0024 -1.4080 C 0 0 -1.3407 -0.4984 -1.1276 C 0 0 -0.0143 -0.9349 -0.4963 C 0 0 0.2016 -0.3726 0.9143 C 0 0 1.4534 -0.9556 1.5837 C 0 0 1 0 0 0 2.7288 -0.5667 0.8688 C 0 0 3.5283 -1.3703 0.4069 O 0 0 2.8947 0.7774 0.7973 O 0 0 1.5695 -0.4799 2.9612 N 0 0 -3.4481 1.0712 -1.5169 H 0 0 -2.7104 2.3354 -2.2365 H 0 0 -1.3670 1.5743 -0.4760 H 0 0 -0.5638 1.3096 -2.0310 H 0 0 -1.4648 -1.0481 -2.0698 H 0 0 -2.1717 -0.7985 -0.4768 H 0 0 0.8132 -0.6386 -1.1517 H 0 0 -0.0041 -2.0310 -0.4493 H 0 0 -0.6788 -0.6091 1.5260 H 0 0 0.2722 0.7207 0.8695 H 0 0 1.3880 -2.0499 1.5951 H 0 0 3.7246 1.0183 0.3334 H 0 0 0.7299 -0.7309 3.4819 H 0 0 2.3426 -0.9566 3.4245 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 65 > 4.22785 > 2.03851 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9877 -0.5603 -1.6635 N 0 0 -2.6866 0.6652 -0.9332 C 0 0 -1.3612 0.5767 -0.1707 C 0 0 -0.1430 0.4398 -1.0883 C 0 0 1.2080 0.6426 -0.3875 C 0 0 1.6143 -0.4758 0.5863 C 0 0 1 0 0 0 3.0905 -0.3792 0.9342 C 0 0 3.7756 0.6287 0.8188 O 0 0 3.5810 -1.5518 1.4165 O 0 0 0.8790 -0.4074 1.8434 N 0 0 -2.2891 -0.7111 -2.3897 H 0 0 -3.8782 -0.4532 -2.1478 H 0 0 -2.6673 1.5116 -1.6286 H 0 0 -3.4948 0.8508 -0.2174 H 0 0 -1.4085 -0.2709 0.5218 H 0 0 -1.2565 1.4837 0.4371 H 0 0 -0.2181 1.1907 -1.8852 H 0 0 -0.1486 -0.5399 -1.5803 H 0 0 1.2190 1.6169 0.1192 H 0 0 1.9717 0.7117 -1.1744 H 0 0 1.4399 -1.4412 0.0968 H 0 0 2.9291 -2.2826 1.4718 H 0 0 1.0548 0.4829 2.3071 H 0 0 1.1967 -1.1378 2.4787 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 66 > 4.2537 > 2.06436 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.5544 0.4519 -1.6602 N 0 0 -2.3221 0.7045 -0.9209 C 0 0 -1.2069 -0.2089 -1.4287 C 0 0 0.1511 0.0693 -0.7734 C 0 0 0.1706 -0.2380 0.7319 C 0 0 1.5597 -0.1526 1.3885 C 0 0 1 0 0 0 2.4923 -1.2603 0.9341 C 0 0 2.1545 -2.2638 0.3211 O 0 0 3.7660 -1.0502 1.3572 O 0 0 2.1929 1.1383 1.1277 N 0 0 -3.8437 -0.5159 -1.5246 H 0 0 -4.3019 1.0299 -1.2784 H 0 0 -2.5090 0.5342 0.1439 H 0 0 -2.0379 1.7542 -1.0491 H 0 0 -1.0942 -0.0735 -2.5123 H 0 0 -1.4800 -1.2599 -1.2701 H 0 0 0.4242 1.1169 -0.9471 H 0 0 0.9026 -0.5414 -1.2866 H 0 0 -0.2431 -1.2407 0.8987 H 0 0 -0.4958 0.4640 1.2483 H 0 0 1.4303 -0.2778 2.4706 H 0 0 4.3629 -1.7820 1.0918 H 0 0 1.5828 1.8891 1.4486 H 0 0 3.0501 1.2155 1.6741 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 67 > 4.40762 > 2.21828 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0082 0.9598 -2.1682 N 0 0 -2.1999 0.3944 -1.0931 C 0 0 -0.8617 1.1266 -0.9997 C 0 0 0.0038 0.6609 0.1772 C 0 0 0.4674 -0.7982 0.0470 C 0 0 1.4860 -1.2475 1.1093 C 0 0 1 0 0 0 2.8385 -0.5790 0.9452 C 0 0 3.2030 0.0502 -0.0387 O 0 0 3.6518 -0.8231 2.0057 O 0 0 0.9917 -0.9936 2.4608 N 0 0 -2.5202 0.8534 -3.0567 H 0 0 -3.8751 0.4307 -2.2530 H 0 0 -2.0467 -0.6710 -1.2906 H 0 0 -2.7471 0.4865 -0.1490 H 0 0 -1.0459 2.2023 -0.8799 H 0 0 -0.3008 1.0061 -1.9352 H 0 0 -0.5576 0.7958 1.1094 H 0 0 0.8751 1.3231 0.2357 H 0 0 0.8998 -0.9495 -0.9503 H 0 0 -0.4070 -1.4577 0.1109 H 0 0 1.6527 -2.3245 0.9836 H 0 0 4.5371 -0.4178 1.8861 H 0 0 0.0923 -1.4560 2.5882 H 0 0 1.6252 -1.4121 3.1410 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 68 > 4.40775 > 2.21841 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.6400 1.4342 -2.2034 N 0 0 -1.4249 1.5907 -0.9853 C 0 0 -1.8078 0.2416 -0.3734 C 0 0 -0.6309 -0.6626 0.0140 C 0 0 0.2752 -0.0520 1.0903 C 0 0 1.3428 -1.0415 1.5764 C 0 0 1 0 0 0 2.3236 -1.4205 0.4886 C 0 0 2.5303 -2.5698 0.1215 O 0 0 2.9588 -0.3431 -0.0357 O 0 0 2.1188 -0.4643 2.6727 N 0 0 -1.1731 0.9008 -2.8889 H 0 0 -0.4734 2.3496 -2.6190 H 0 0 -2.3396 2.1460 -1.2217 H 0 0 -0.8633 2.1947 -0.2658 H 0 0 -2.4440 -0.3051 -1.0814 H 0 0 -2.4250 0.4243 0.5151 H 0 0 -0.0442 -0.9098 -0.8782 H 0 0 -1.0412 -1.6091 0.3878 H 0 0 -0.3468 0.2557 1.9410 H 0 0 0.7516 0.8556 0.7008 H 0 0 0.8582 -1.9577 1.9339 H 0 0 3.5934 -0.5998 -0.7383 H 0 0 1.4936 -0.2032 3.4342 H 0 0 2.7500 -1.1685 3.0538 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 69 > 4.43033 > 2.24099 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0660 1.3543 -2.2440 N 0 0 -1.9878 0.9059 -1.2079 C 0 0 -1.7973 -0.5750 -0.8733 C 0 0 -0.3999 -0.9618 -0.3728 C 0 0 -0.0099 -0.2660 0.9372 C 0 0 1.3187 -0.7916 1.4974 C 0 0 1 0 0 0 2.4939 -0.4925 0.5927 C 0 0 3.2541 -1.3445 0.1517 O 0 0 2.6224 0.8316 0.3296 O 0 0 1.6091 -0.1799 2.7929 N 0 0 -1.2086 0.8056 -3.0909 H 0 0 -1.2765 2.3207 -2.4895 H 0 0 -3.0154 1.0623 -1.5552 H 0 0 -1.8575 1.5228 -0.3133 H 0 0 -2.0228 -1.1755 -1.7642 H 0 0 -2.5389 -0.8598 -0.1165 H 0 0 0.3436 -0.7494 -1.1495 H 0 0 -0.3854 -2.0481 -0.2179 H 0 0 -0.8051 -0.4338 1.6752 H 0 0 0.0504 0.8170 0.7769 H 0 0 1.2562 -1.8785 1.6277 H 0 0 3.3892 1.0148 -0.2541 H 0 0 0.8426 -0.3656 3.4388 H 0 0 2.4349 -0.6169 3.2011 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 70 > 4.43036 > 2.24102 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2230 1.5629 -2.1231 N 0 0 -2.1027 0.8044 -1.2427 C 0 0 -1.6779 -0.6615 -1.1319 C 0 0 -0.2597 -0.8966 -0.5969 C 0 0 -0.0546 -0.3744 0.8306 C 0 0 1.3161 -0.7672 1.3982 C 0 0 1 0 0 0 2.4644 -0.1396 0.6391 C 0 0 3.3763 -0.7751 0.1264 O 0 0 2.3803 1.2133 0.5960 O 0 0 1.4383 -0.3395 2.7908 N 0 0 -1.2285 1.1484 -3.0541 H 0 0 -1.5841 2.5099 -2.2287 H 0 0 -3.1242 0.8494 -1.6371 H 0 0 -2.1225 1.2752 -0.2549 H 0 0 -1.7561 -1.1329 -2.1202 H 0 0 -2.3941 -1.1840 -0.4856 H 0 0 0.4717 -0.4417 -1.2745 H 0 0 -0.0676 -1.9768 -0.6130 H 0 0 -0.8436 -0.7866 1.4730 H 0 0 -0.1707 0.7159 0.8455 H 0 0 1.4320 -1.8565 1.3534 H 0 0 3.1306 1.6100 0.1042 H 0 0 0.6848 -0.7488 3.3420 H 0 0 2.3059 -0.7012 3.1857 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 71 > 4.43053 > 2.24119 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4974 2.0366 -1.7460 N 0 0 -2.2943 0.9958 -1.1080 C 0 0 -1.4938 -0.2911 -0.9003 C 0 0 -0.3136 -0.1173 0.0626 C 0 0 0.4141 -1.4506 0.2874 C 0 0 1.6229 -1.3653 1.2300 C 0 0 1 0 0 0 2.7210 -0.5099 0.6305 C 0 0 3.3412 -0.8217 -0.3796 O 0 0 2.9362 0.6517 1.2925 O 0 0 1.2454 -0.8728 2.5537 N 0 0 -1.1688 1.7092 -2.6535 H 0 0 -2.0854 2.8483 -1.9297 H 0 0 -3.1662 0.7798 -1.7353 H 0 0 -2.6662 1.3649 -0.1462 H 0 0 -1.1307 -0.6618 -1.8672 H 0 0 -2.1714 -1.0576 -0.5041 H 0 0 -0.6844 0.2740 1.0171 H 0 0 0.3879 0.6208 -0.3418 H 0 0 0.7455 -1.8399 -0.6841 H 0 0 -0.2987 -2.1833 0.6882 H 0 0 2.0460 -2.3687 1.3610 H 0 0 3.6403 1.1881 0.8699 H 0 0 0.5254 -1.4755 2.9501 H 0 0 2.0458 -0.9327 3.1819 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 72 > 4.46312 > 2.27378 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5229 -0.4030 -1.4513 N 0 0 -2.2145 1.0070 -1.2562 C 0 0 -0.7129 1.2982 -1.3077 C 0 0 0.0819 0.8858 -0.0611 C 0 0 0.2410 -0.6303 0.1160 C 0 0 1.2239 -1.0398 1.2252 C 0 0 1 0 0 0 2.6441 -0.6002 0.9277 C 0 0 3.3105 0.1878 1.5835 O 0 0 3.1132 -1.2251 -0.1839 O 0 0 0.8327 -0.4844 2.5200 N 0 0 -2.1641 -0.7118 -2.3538 H 0 0 -3.5337 -0.5278 -1.4864 H 0 0 -2.6318 1.3435 -0.3011 H 0 0 -2.7121 1.5797 -2.0471 H 0 0 -0.2664 0.8476 -2.2030 H 0 0 -0.5948 2.3835 -1.4245 H 0 0 1.0751 1.3439 -0.1434 H 0 0 -0.3904 1.3212 0.8274 H 0 0 -0.7341 -1.0727 0.3492 H 0 0 0.5672 -1.0690 -0.8352 H 0 0 1.2319 -2.1327 1.3169 H 0 0 4.0350 -0.9597 -0.3888 H 0 0 -0.1163 -0.7800 2.7459 H 0 0 1.4314 -0.8656 3.2517 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 73 > 4.47011 > 2.28077 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5492 1.1629 -2.4511 N 0 0 -1.3247 0.8504 -1.7216 C 0 0 -1.6429 0.5694 -0.2532 C 0 0 -0.3938 0.3230 0.6016 C 0 0 0.3326 -0.9842 0.2489 C 0 0 1.5679 -1.2913 1.1139 C 0 0 1 0 0 0 2.7070 -0.3173 0.8758 C 0 0 2.7820 0.4706 -0.0573 O 0 0 3.6990 -0.4699 1.7914 O 0 0 1.2359 -1.2954 2.5370 N 0 0 -2.9842 1.9937 -2.0517 H 0 0 -2.3170 1.3979 -3.4152 H 0 0 -0.6283 1.6918 -1.8047 H 0 0 -0.8568 -0.0203 -2.1900 H 0 0 -2.3185 -0.2914 -0.1726 H 0 0 -2.1772 1.4295 0.1711 H 0 0 -0.7121 0.2920 1.6504 H 0 0 0.2849 1.1775 0.5038 H 0 0 0.6436 -0.9594 -0.8020 H 0 0 -0.3781 -1.8160 0.3427 H 0 0 1.9404 -2.2834 0.8302 H 0 0 4.4505 0.1362 1.6181 H 0 0 0.4857 -1.9631 2.7108 H 0 0 2.0379 -1.6225 3.0746 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 74 > 4.48737 > 2.29803 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6101 1.1468 -2.8007 N 0 0 -1.8836 0.5222 -1.5110 C 0 0 -0.6297 0.4967 -0.6347 C 0 0 -0.9164 -0.1652 0.7144 C 0 0 0.2293 -0.0562 1.7305 C 0 0 1.4238 -0.9805 1.4531 C 0 0 1 0 0 0 2.3066 -0.5410 0.3024 C 0 0 2.5269 -1.2415 -0.6794 O 0 0 2.8477 0.6927 0.4563 O 0 0 2.2945 -1.0796 2.6268 N 0 0 -0.8629 0.6396 -3.2739 H 0 0 -1.2559 2.0915 -2.6540 H 0 0 -2.6848 1.0779 -1.0119 H 0 0 -2.2488 -0.4966 -1.6799 H 0 0 -0.2694 1.5202 -0.4740 H 0 0 0.1584 -0.0501 -1.1608 H 0 0 -1.1824 -1.2186 0.5645 H 0 0 -1.7971 0.3176 1.1574 H 0 0 0.5423 0.9913 1.8137 H 0 0 -0.1939 -0.3253 2.7081 H 0 0 1.0593 -1.9884 1.2227 H 0 0 2.6231 1.1503 1.2932 H 0 0 1.7673 -1.4731 3.4060 H 0 0 2.5780 -0.1489 2.9312 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 75 > 4.50984 > 2.3205 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0185 -0.5762 -2.4506 N 0 0 -1.3296 0.7302 -1.8871 C 0 0 -1.5883 0.6802 -0.3794 C 0 0 -0.3393 0.5300 0.4999 C 0 0 0.3169 -0.8559 0.4375 C 0 0 1.4430 -1.0723 1.4617 C 0 0 1 0 0 0 2.5782 -0.0840 1.2803 C 0 0 2.9297 0.7703 2.0814 O 0 0 3.1917 -0.2787 0.0837 O 0 0 0.9509 -0.9584 2.8340 N 0 0 -1.7903 -1.2185 -2.2765 H 0 0 -0.9332 -0.4976 -3.4630 H 0 0 -2.2268 1.1141 -2.3860 H 0 0 -0.5137 1.4268 -2.1072 H 0 0 -2.3120 -0.1094 -0.1411 H 0 0 -2.0703 1.6264 -0.1003 H 0 0 -0.6442 0.7394 1.5323 H 0 0 0.3898 1.3022 0.2275 H 0 0 0.7313 -1.0145 -0.5638 H 0 0 -0.4510 -1.6261 0.5857 H 0 0 1.8582 -2.0798 1.3381 H 0 0 3.9341 0.3482 -0.0507 H 0 0 0.1956 -1.6265 2.9825 H 0 0 1.6909 -1.2160 3.4861 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 76 > 4.52073 > 2.33139 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0433 1.0265 -2.2220 N 0 0 -1.2978 1.6098 -1.1132 C 0 0 -0.8518 0.5517 -0.0999 C 0 0 0.1632 -0.4389 -0.6768 C 0 0 0.5141 -1.6157 0.2480 C 0 0 1.2649 -1.2995 1.5507 C 0 0 1 0 0 0 2.4916 -0.4417 1.3163 C 0 0 2.6732 0.6925 1.7353 O 0 0 3.4054 -1.1142 0.5685 O 0 0 0.4161 -0.6305 2.5335 N 0 0 -2.8715 0.5510 -1.8660 H 0 0 -2.3797 1.7702 -2.8320 H 0 0 -1.9325 2.3460 -0.6076 H 0 0 -0.4254 2.1436 -1.5053 H 0 0 -1.7274 0.0117 0.2809 H 0 0 -0.4056 1.0820 0.7478 H 0 0 1.0753 0.0972 -0.9644 H 0 0 -0.2394 -0.8695 -1.6020 H 0 0 1.1347 -2.3081 -0.3370 H 0 0 -0.4036 -2.1712 0.4824 H 0 0 1.6027 -2.2395 2.0041 H 0 0 4.2104 -0.5770 0.4084 H 0 0 -0.4080 -1.2006 2.7195 H 0 0 0.9134 -0.5507 3.4198 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 77 > 4.62108 > 2.43174 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9650 0.8250 -0.7036 N 0 0 -2.1507 0.1405 -1.7000 C 0 0 -0.7366 0.7194 -1.7797 C 0 0 0.0768 0.6538 -0.4798 C 0 0 0.3129 -0.7822 0.0128 C 0 0 1.2819 -0.9047 1.2017 C 0 0 1 0 0 0 2.7144 -0.5707 0.8286 C 0 0 3.1408 -0.4542 -0.3122 O 0 0 3.5122 -0.4859 1.9250 O 0 0 0.8700 -0.0512 2.3141 N 0 0 -3.0276 1.8159 -0.9336 H 0 0 -3.9167 0.4622 -0.7368 H 0 0 -2.6310 0.2402 -2.6799 H 0 0 -2.1167 -0.9289 -1.4696 H 0 0 -0.7962 1.7687 -2.0966 H 0 0 -0.1880 0.1919 -2.5700 H 0 0 -0.4259 1.2410 0.2972 H 0 0 1.0389 1.1454 -0.6646 H 0 0 0.6899 -1.3895 -0.8200 H 0 0 -0.6485 -1.2205 0.3083 H 0 0 1.2811 -1.9509 1.5315 H 0 0 4.4450 -0.3024 1.6830 H 0 0 -0.0850 -0.2815 2.5861 H 0 0 1.4521 -0.2455 3.1281 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 78 > 4.63618 > 2.44684 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4962 1.4643 -0.8033 N 0 0 -2.3587 0.0398 -1.0800 C 0 0 -0.9732 -0.3057 -1.6297 C 0 0 0.2056 0.0390 -0.7094 C 0 0 0.1668 -0.7148 0.6288 C 0 0 1.4233 -0.5462 1.5006 C 0 0 1 0 0 0 2.6440 -1.2268 0.9095 C 0 0 2.6309 -2.0269 -0.0161 O 0 0 3.7770 -0.9010 1.5848 O 0 0 1.7295 0.8648 1.7258 N 0 0 -2.3386 1.9965 -1.6580 H 0 0 -3.4532 1.6623 -0.5145 H 0 0 -3.1161 -0.2532 -1.8158 H 0 0 -2.5644 -0.5293 -0.1680 H 0 0 -0.8274 0.2134 -2.5859 H 0 0 -0.9458 -1.3788 -1.8568 H 0 0 0.2292 1.1204 -0.5326 H 0 0 1.1292 -0.2063 -1.2462 H 0 0 0.0073 -1.7830 0.4339 H 0 0 -0.6997 -0.3706 1.2071 H 0 0 1.2321 -1.0315 2.4658 H 0 0 4.5619 -1.3656 1.2241 H 0 0 0.9221 1.3274 2.1419 H 0 0 2.4852 0.9468 2.4051 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 79 > 4.63646 > 2.44712 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9766 0.5157 -0.3864 N 0 0 -1.9809 -0.4517 -0.8348 C 0 0 -0.8806 0.1969 -1.6793 C 0 0 0.0331 1.1836 -0.9397 C 0 0 1.3406 0.5726 -0.4151 C 0 0 1.1953 -0.4866 0.6827 C 0 0 1 0 0 0 2.5682 -0.9712 1.1205 C 0 0 3.1360 -0.6536 2.1575 O 0 0 3.1226 -1.8146 0.2095 O 0 0 0.5141 0.0597 1.8561 N 0 0 -3.7013 0.0314 0.1422 H 0 0 -2.5528 1.1776 0.2614 H 0 0 -1.5655 -0.9738 0.0302 H 0 0 -2.4902 -1.2042 -1.4471 H 0 0 -1.3631 0.7331 -2.5078 H 0 0 -0.2763 -0.5910 -2.1454 H 0 0 -0.4955 1.7056 -0.1362 H 0 0 0.3211 1.9624 -1.6587 H 0 0 1.8909 0.1452 -1.2636 H 0 0 1.9731 1.3918 -0.0452 H 0 0 0.6297 -1.3537 0.3283 H 0 0 2.5704 -1.9984 -0.5802 H 0 0 1.0400 0.8485 2.2301 H 0 0 0.4765 -0.6423 2.5939 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 80 > 4.64517 > 2.45583 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.6518 0.9254 -0.9795 N 0 0 -2.4293 0.4342 -1.6046 C 0 0 -1.2638 0.4996 -0.6165 C 0 0 0.0238 -0.0300 -1.2502 C 0 0 1.2873 0.1756 -0.4041 C 0 0 1.3564 -0.6659 0.8783 C 0 0 1 0 0 0 2.7837 -0.7174 1.3904 C 0 0 3.2396 -0.0757 2.3261 O 0 0 3.5219 -1.5863 0.6510 O 0 0 0.5206 -0.1116 1.9412 N 0 0 -4.4060 0.9238 -1.6649 H 0 0 -3.5259 1.8961 -0.6952 H 0 0 -2.2091 1.0375 -2.4921 H 0 0 -2.5866 -0.5987 -1.9333 H 0 0 -1.1134 1.5355 -0.2881 H 0 0 -1.5164 -0.0946 0.2684 H 0 0 -0.0908 -1.0957 -1.4833 H 0 0 0.1802 0.4823 -2.2083 H 0 0 1.4051 1.2418 -0.1684 H 0 0 2.1455 -0.0757 -1.0418 H 0 0 1.0277 -1.6937 0.6866 H 0 0 4.4509 -1.6315 0.9626 H 0 0 0.8226 0.8352 2.1672 H 0 0 0.6268 -0.6632 2.7915 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 81 > 4.69 > 2.50066 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4386 0.0336 -2.2779 N 0 0 -1.8278 0.4917 -1.0346 C 0 0 -0.3475 0.7992 -1.2559 C 0 0 0.3453 1.3712 -0.0146 C 0 0 0.3299 0.4784 1.2343 C 0 0 0.9562 -0.9076 1.0372 C 0 0 1 0 0 0 2.4125 -0.8307 0.6367 C 0 0 2.8585 -1.2710 -0.4148 O 0 0 3.1759 -0.2112 1.5710 O 0 0 0.8863 -1.6809 2.2773 N 0 0 -2.3630 0.7622 -2.9867 H 0 0 -3.4355 -0.1169 -2.1288 H 0 0 -1.9509 -0.2911 -0.2801 H 0 0 -2.3521 1.3859 -0.6806 H 0 0 -0.2471 1.5358 -2.0641 H 0 0 0.1773 -0.1009 -1.5973 H 0 0 -0.1271 2.3278 0.2428 H 0 0 1.3838 1.6088 -0.2759 H 0 0 -0.7049 0.3673 1.5820 H 0 0 0.8567 1.0168 2.0338 H 0 0 0.4156 -1.4614 0.2625 H 0 0 4.1174 -0.1639 1.2998 H 0 0 -0.0853 -1.7633 2.5744 H 0 0 1.2116 -2.6319 2.1066 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 82 > 4.69279 > 2.50345 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4312 1.8723 -0.9842 N 0 0 -1.8423 0.5514 -0.7912 C 0 0 -0.3630 0.5720 -1.1744 C 0 0 0.3088 -0.8004 -1.0775 C 0 0 0.3219 -1.4820 0.3000 C 0 0 1.1539 -0.8185 1.4089 C 0 0 1 0 0 0 2.5795 -0.5443 0.9738 C 0 0 3.1016 0.5549 0.8544 O 0 0 3.2362 -1.7100 0.7361 O 0 0 0.5680 0.4351 1.8752 N 0 0 -2.3554 2.1423 -1.9641 H 0 0 -3.4281 1.8311 -0.7760 H 0 0 -2.3817 -0.1785 -1.4046 H 0 0 -1.9696 0.2660 0.2568 H 0 0 0.1806 1.3060 -0.5700 H 0 0 -0.2689 0.9135 -2.2142 H 0 0 1.3369 -0.7111 -1.4487 H 0 0 -0.1996 -1.4767 -1.7775 H 0 0 0.7190 -2.4951 0.1474 H 0 0 -0.7069 -1.6284 0.6512 H 0 0 1.1992 -1.4941 2.2720 H 0 0 4.1636 -1.5545 0.4569 H 0 0 -0.3841 0.2688 2.1986 H 0 0 1.0866 0.7781 2.6831 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 83 > 4.729 > 2.53966 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7199 0.0004 -1.6687 N 0 0 -2.2065 1.1675 -0.9625 C 0 0 -0.7213 1.4089 -1.2414 C 0 0 0.2318 0.2799 -0.8291 C 0 0 0.1981 -0.0285 0.6729 C 0 0 1.2184 -1.1058 1.0658 C 0 0 1 0 0 0 2.6506 -0.6598 0.8685 C 0 0 3.4727 -1.2699 0.1974 O 0 0 2.9322 0.4893 1.5313 O 0 0 1.0741 -1.4608 2.4767 N 0 0 -2.2694 -0.8427 -1.3161 H 0 0 -3.7131 -0.1060 -1.4656 H 0 0 -2.3882 1.0596 0.1117 H 0 0 -2.7712 2.0469 -1.2916 H 0 0 -0.4190 2.3307 -0.7284 H 0 0 -0.5862 1.5983 -2.3142 H 0 0 1.2460 0.5814 -1.1179 H 0 0 0.0077 -0.6294 -1.3989 H 0 0 -0.8050 -0.3793 0.9444 H 0 0 0.3745 0.8965 1.2365 H 0 0 1.0534 -2.0032 0.4577 H 0 0 3.8643 0.7661 1.4018 H 0 0 0.1223 -1.7796 2.6540 H 0 0 1.6817 -2.2498 2.6956 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 84 > 4.7547 > 2.56536 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4230 -0.1431 -1.9584 N 0 0 -2.1828 0.9696 -1.0480 C 0 0 -0.7350 1.4624 -1.1016 C 0 0 0.3386 0.4357 -0.7191 C 0 0 0.1961 -0.0899 0.7146 C 0 0 1.3281 -1.0549 1.0930 C 0 0 1 0 0 0 2.6837 -0.3843 1.1343 C 0 0 3.6572 -0.7656 0.4977 O 0 0 2.7087 0.6843 1.9689 O 0 0 1.0955 -1.6263 2.4185 N 0 0 -1.8825 -0.9545 -1.6624 H 0 0 -3.4019 -0.4209 -1.8994 H 0 0 -2.4579 0.6800 -0.0288 H 0 0 -2.8438 1.7965 -1.3307 H 0 0 -0.6417 2.3333 -0.4405 H 0 0 -0.5189 1.8243 -2.1152 H 0 0 1.3157 0.9201 -0.8356 H 0 0 0.3258 -0.4035 -1.4242 H 0 0 -0.7610 -0.6170 0.8098 H 0 0 0.1618 0.7588 1.4095 H 0 0 1.3723 -1.8697 0.3606 H 0 0 3.5930 1.1082 1.9923 H 0 0 0.1928 -2.0996 2.4339 H 0 0 1.7940 -2.3438 2.6100 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 85 > 4.75476 > 2.56542 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8006 1.8482 -1.6875 N 0 0 -1.9775 1.0956 -1.2757 C 0 0 -1.6948 -0.3983 -1.0999 C 0 0 -0.9122 -0.7753 0.1650 C 0 0 0.5622 -0.3591 0.1458 C 0 0 1.3876 -1.0045 1.2696 C 0 0 1 0 0 0 2.8483 -0.6269 1.1191 C 0 0 3.4643 0.1756 1.8058 O 0 0 3.4102 -1.3112 0.0880 O 0 0 0.9487 -0.5556 2.5906 N 0 0 -0.4481 1.4798 -2.5699 H 0 0 -1.0620 2.8170 -1.8648 H 0 0 -2.7509 1.2204 -2.0422 H 0 0 -2.3727 1.5166 -0.3451 H 0 0 -1.1888 -0.7983 -1.9875 H 0 0 -2.6645 -0.9105 -1.0479 H 0 0 -0.9666 -1.8659 0.2745 H 0 0 -1.4153 -0.3463 1.0393 H 0 0 0.6452 0.7317 0.2218 H 0 0 0.9978 -0.6347 -0.8231 H 0 0 1.3104 -2.0975 1.2325 H 0 0 4.3564 -1.0804 -0.0288 H 0 0 -0.0170 -0.8391 2.7489 H 0 0 1.4982 -1.0244 3.3104 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 86 > 4.78695 > 2.59761 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1346 1.8184 -1.6454 N 0 0 -2.2390 1.0202 -1.1316 C 0 0 -1.8673 -0.4518 -0.9380 C 0 0 -0.9772 -0.7515 0.2755 C 0 0 0.4696 -0.2671 0.1351 C 0 0 1.4061 -0.8377 1.2115 C 0 0 1 0 0 0 2.8312 -0.3935 0.9447 C 0 0 3.4581 0.4478 1.5725 O 0 0 3.3464 -1.0675 -0.1171 O 0 0 1.0409 -0.3721 2.5491 N 0 0 -0.8250 1.4418 -2.5403 H 0 0 -1.4580 2.7671 -1.8293 H 0 0 -3.0696 1.0834 -1.8439 H 0 0 -2.5897 1.4480 -0.1863 H 0 0 -1.4065 -0.8524 -1.8496 H 0 0 -2.8029 -1.0098 -0.8015 H 0 0 -0.9695 -1.8394 0.4190 H 0 0 -1.4359 -0.3195 1.1725 H 0 0 0.5042 0.8282 0.1748 H 0 0 0.8461 -0.5519 -0.8557 H 0 0 1.3828 -1.9338 1.2082 H 0 0 4.2686 -0.7938 -0.3089 H 0 0 0.1050 -0.6981 2.7852 H 0 0 1.6643 -0.7914 3.2385 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 87 > 4.78704 > 2.5977 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8446 2.0115 -1.5946 N 0 0 -1.9883 1.1362 -1.3778 C 0 0 -1.6050 -0.3454 -1.3563 C 0 0 -0.8998 -0.8241 -0.0803 C 0 0 0.5308 -0.3021 0.0881 C 0 0 1.3130 -1.0261 1.1949 C 0 0 1 0 0 0 2.7424 -0.5214 1.2325 C 0 0 3.2288 0.2167 2.0772 O 0 0 3.4435 -1.0050 0.1733 O 0 0 0.7268 -0.7920 2.5143 N 0 0 -0.3972 1.7799 -2.4804 H 0 0 -1.1656 2.9750 -1.6783 H 0 0 -2.7072 1.3029 -2.1879 H 0 0 -2.4858 1.4106 -0.4415 H 0 0 -0.9991 -0.5959 -2.2362 H 0 0 -2.5326 -0.9247 -1.4529 H 0 0 -0.8713 -1.9207 -0.1100 H 0 0 -1.5075 -0.5489 0.7895 H 0 0 0.5147 0.7726 0.3056 H 0 0 1.0661 -0.4164 -0.8632 H 0 0 1.3361 -2.1070 1.0133 H 0 0 4.3720 -0.6886 0.1769 H 0 0 -0.2201 -1.1669 2.5435 H 0 0 1.2528 -1.3092 3.2182 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 88 > 4.78717 > 2.59783 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1000 1.0336 -2.6345 N 0 0 -2.0281 0.6747 -1.5690 C 0 0 -1.3190 -0.0189 -0.4034 C 0 0 -0.2998 0.8846 0.2987 C 0 0 0.2813 0.2688 1.5793 C 0 0 1.0715 -1.0284 1.3636 C 0 0 1 0 0 0 2.2613 -0.8383 0.4497 C 0 0 2.3968 -1.4034 -0.6276 O 0 0 3.1634 0.0416 0.9513 O 0 0 1.5786 -1.5541 2.6320 N 0 0 -0.6410 0.1945 -2.9866 H 0 0 -1.6199 1.4263 -3.4181 H 0 0 -2.7942 0.0045 -1.9740 H 0 0 -2.5372 1.5774 -1.2144 H 0 0 -0.8291 -0.9282 -0.7705 H 0 0 -2.0780 -0.3378 0.3215 H 0 0 -0.7885 1.8288 0.5704 H 0 0 0.5141 1.1428 -0.3884 H 0 0 -0.5410 0.0809 2.2822 H 0 0 0.9231 1.0240 2.0522 H 0 0 0.4289 -1.7973 0.9225 H 0 0 3.9282 0.1628 0.3491 H 0 0 0.7967 -1.7287 3.2628 H 0 0 2.1519 -0.8473 3.0923 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 89 > 4.7906 > 2.60126 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.4309 0.9076 -2.4712 N 0 0 -2.8272 0.6398 -1.1705 C 0 0 -1.3406 0.3138 -1.3113 C 0 0 -0.7045 0.0320 0.0525 C 0 0 0.7859 -0.2937 -0.0871 C 0 0 1.4472 -0.6714 1.2452 C 0 0 1 0 0 0 2.8600 -1.1628 1.0216 C 0 0 3.2397 -2.3001 1.2681 O 0 0 3.6655 -0.2013 0.5049 O 0 0 1.5149 0.4343 2.1969 N 0 0 -3.3017 0.1001 -3.0800 H 0 0 -2.9402 1.6785 -2.9230 H 0 0 -2.9643 1.5166 -0.5284 H 0 0 -3.3559 -0.1957 -0.6992 H 0 0 -0.8198 1.1523 -1.7906 H 0 0 -1.2124 -0.5604 -1.9620 H 0 0 -1.2207 -0.8095 0.5302 H 0 0 -0.8395 0.9065 0.6992 H 0 0 1.3035 0.5625 -0.5399 H 0 0 0.9075 -1.1271 -0.7917 H 0 0 0.8902 -1.4936 1.7102 H 0 0 4.5781 -0.5300 0.3589 H 0 0 1.9568 1.2409 1.7565 H 0 0 0.5733 0.7337 2.4455 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 90 > 4.8075 > 2.61816 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8715 1.3685 -2.3495 N 0 0 -1.8218 0.5200 -1.6414 C 0 0 -1.7988 0.7559 -0.1294 C 0 0 -0.4598 0.4900 0.5720 C 0 0 0.0117 -0.9667 0.4469 C 0 0 1.3256 -1.2862 1.1817 C 0 0 1 0 0 0 2.5261 -0.5949 0.5621 C 0 0 2.5432 -0.0523 -0.5345 O 0 0 3.6321 -0.7116 1.3423 O 0 0 1.2480 -0.9271 2.5960 N 0 0 0.0798 1.1189 -2.0829 H 0 0 -0.9392 1.1873 -3.3503 H 0 0 -1.6243 -0.5311 -1.8747 H 0 0 -2.8281 0.7421 -2.0140 H 0 0 -2.5705 0.1260 0.3309 H 0 0 -2.0918 1.7944 0.0729 H 0 0 -0.5902 0.7423 1.6313 H 0 0 0.3028 1.1747 0.1864 H 0 0 0.1377 -1.2213 -0.6119 H 0 0 -0.7775 -1.6249 0.8336 H 0 0 1.5069 -2.3647 1.0955 H 0 0 4.4164 -0.2939 0.9269 H 0 0 0.4564 -1.4034 3.0266 H 0 0 2.0797 -1.2628 3.0805 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 91 > 4.82038 > 2.63104 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7671 2.0267 -1.1530 N 0 0 -1.2270 0.8540 -1.8304 C 0 0 -0.2006 0.1082 -0.9727 C 0 0 -0.8004 -0.5021 0.2964 C 0 0 0.1233 -1.4937 1.0223 C 0 0 1.4339 -0.9520 1.6163 C 0 0 1 0 0 0 2.5003 -0.6384 0.5845 C 0 0 3.0796 0.4303 0.4492 O 0 0 2.7799 -1.7334 -0.1688 O 0 0 1.2120 0.2314 2.4460 N 0 0 -2.4372 2.4901 -1.7655 H 0 0 -2.2921 1.7393 -0.3285 H 0 0 -2.0458 0.1820 -2.1103 H 0 0 -0.7428 1.1805 -2.7572 H 0 0 0.6088 0.7983 -0.7115 H 0 0 0.2396 -0.6885 -1.5846 H 0 0 -1.7151 -1.0454 0.0256 H 0 0 -1.1112 0.2888 0.9879 H 0 0 -0.4602 -1.9286 1.8456 H 0 0 0.3416 -2.3263 0.3418 H 0 0 1.8600 -1.7260 2.2670 H 0 0 3.4815 -1.5511 -0.8296 H 0 0 0.9055 1.0124 1.8675 H 0 0 2.0905 0.5215 2.8741 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 92 > 4.82618 > 2.63684 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4033 1.5436 0.2006 N 0 0 -2.5096 1.0058 -1.1481 C 0 0 -1.1513 0.7477 -1.8069 C 0 0 -0.3059 -0.3454 -1.1399 C 0 0 0.6879 0.2028 -0.1072 C 0 0 1.5888 -0.8911 0.4889 C 0 0 1 0 0 0 2.6387 -0.2952 1.4097 C 0 0 2.6030 0.8342 1.8803 O 0 0 3.6465 -1.1696 1.6707 O 0 0 0.8132 -1.8485 1.2716 N 0 0 -2.0240 0.8321 0.8234 H 0 0 -3.3367 1.7510 0.5541 H 0 0 -3.0638 1.7236 -1.7631 H 0 0 -3.0979 0.0817 -1.1264 H 0 0 -0.5829 1.6826 -1.8846 H 0 0 -1.3546 0.4285 -2.8376 H 0 0 0.2721 -0.8502 -1.9249 H 0 0 -0.9571 -1.1058 -0.6940 H 0 0 0.1579 0.7252 0.6967 H 0 0 1.3221 0.9578 -0.5906 H 0 0 2.1034 -1.4037 -0.3323 H 0 0 3.5588 -2.0444 1.2356 H 0 0 1.4288 -2.5470 1.6852 H 0 0 0.3460 -1.3748 2.0437 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 93 > 4.84284 > 2.6535 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5340 1.2596 -0.6546 N 0 0 -2.2785 0.1787 -1.5966 C 0 0 -0.7904 0.0013 -1.9070 C 0 0 0.0359 -0.6870 -0.8125 C 0 0 0.2733 0.1664 0.4384 C 0 0 1.2123 -0.5123 1.4452 C 0 0 1 0 0 0 2.6340 -0.5591 0.9256 C 0 0 3.4198 0.3779 0.9051 O 0 0 2.9299 -1.7953 0.4484 O 0 0 1.2489 0.2610 2.6877 N 0 0 -2.1745 2.1359 -1.0306 H 0 0 -3.5395 1.3849 -0.5460 H 0 0 -2.8085 0.4043 -2.5289 H 0 0 -2.6963 -0.7546 -1.2043 H 0 0 -0.3364 0.9653 -2.1690 H 0 0 -0.7183 -0.6217 -2.8083 H 0 0 1.0031 -0.9488 -1.2575 H 0 0 -0.4434 -1.6320 -0.5291 H 0 0 -0.6876 0.3505 0.9313 H 0 0 0.6792 1.1417 0.1399 H 0 0 0.8657 -1.5252 1.6795 H 0 0 3.8441 -1.8400 0.0956 H 0 0 0.3094 0.3268 3.0776 H 0 0 1.8088 -0.2334 3.3818 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 94 > 4.88463 > 2.69529 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6810 1.2503 -2.4640 N 0 0 -1.7580 1.0746 -1.3476 C 0 0 -1.7603 -0.3822 -0.8852 C 0 0 -0.8775 -0.6286 0.3435 C 0 0 0.6149 -0.4081 0.0718 C 0 0 1.5099 -0.8512 1.2380 C 0 0 1 0 0 0 2.9672 -0.7889 0.8378 C 0 0 3.6924 -1.7694 0.7321 O 0 0 3.3836 0.4783 0.5912 O 0 0 1.3404 -0.0227 2.4289 N 0 0 -3.6264 1.0096 -2.1691 H 0 0 -2.7066 2.2341 -2.7289 H 0 0 -2.0539 1.7344 -0.5249 H 0 0 -0.7581 1.3739 -1.6755 H 0 0 -1.4373 -1.0363 -1.7050 H 0 0 -2.7855 -0.6806 -0.6301 H 0 0 -1.0324 -1.6640 0.6714 H 0 0 -1.2136 0.0178 1.1623 H 0 0 0.7983 0.6496 -0.1545 H 0 0 0.9029 -0.9672 -0.8282 H 0 0 1.2843 -1.8922 1.4985 H 0 0 4.3274 0.5070 0.3255 H 0 0 0.3766 -0.0773 2.7545 H 0 0 1.9129 -0.3923 3.1874 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 95 > 4.96211 > 2.77277 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.3586 -0.1261 -0.7264 N 0 0 -2.4906 0.9005 -1.2906 C 0 0 -1.0869 0.8631 -0.6797 C 0 0 -0.3464 -0.4461 -0.9671 C 0 0 1.1451 -0.4283 -0.6051 C 0 0 1.4485 -0.3693 0.8988 C 0 0 1 0 0 0 2.8843 -0.7867 1.1561 C 0 0 3.8227 -0.0397 1.3936 O 0 0 3.0067 -2.1378 1.0774 O 0 0 1.2707 0.9764 1.4400 N 0 0 -3.4405 0.0094 0.2804 H 0 0 -4.2981 -0.0217 -1.1072 H 0 0 -2.4307 0.7656 -2.3759 H 0 0 -2.9361 1.8846 -1.1076 H 0 0 -1.1670 1.0220 0.4013 H 0 0 -0.5121 1.7033 -1.0879 H 0 0 -0.8338 -1.2771 -0.4433 H 0 0 -0.4239 -0.6648 -2.0398 H 0 0 1.5881 -1.3425 -1.0225 H 0 0 1.6433 0.3989 -1.1285 H 0 0 0.7929 -1.0496 1.4544 H 0 0 3.9297 -2.4296 1.2359 H 0 0 1.8930 1.6300 0.9663 H 0 0 1.5264 0.9919 2.4264 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 96 > 5.01725 > 2.82791 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8181 1.3224 -2.4646 N 0 0 -0.8231 0.1336 -1.6186 C 0 0 -1.0196 0.5287 -0.1557 C 0 0 -1.0912 -0.6714 0.7911 C 0 0 0.1646 -1.5521 0.8923 C 0 0 1.4403 -0.9211 1.4752 C 0 0 1 0 0 0 2.1693 -0.0041 0.5135 C 0 0 2.3946 1.1862 0.6806 O 0 0 2.5923 -0.6939 -0.5777 O 0 0 1.1857 -0.1992 2.7209 N 0 0 -0.7415 1.0414 -3.4413 H 0 0 -1.7089 1.8100 -2.3770 H 0 0 0.1237 -0.3944 -1.7576 H 0 0 -1.6283 -0.5360 -1.9403 H 0 0 -0.2347 1.2207 0.1652 H 0 0 -1.9639 1.0818 -0.0621 H 0 0 -1.9237 -1.3116 0.4706 H 0 0 -1.3670 -0.3130 1.7901 H 0 0 -0.1019 -2.4021 1.5361 H 0 0 0.3794 -1.9880 -0.0903 H 0 0 2.1424 -1.7298 1.7150 H 0 0 3.0789 -0.1184 -1.2056 H 0 0 2.0650 0.1432 3.1065 H 0 0 0.6151 0.6250 2.5377 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 97 > 5.02542 > 2.83608 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.5145 0.1158 -2.1801 N 0 0 -1.7984 0.3182 -1.5242 C 0 0 -1.8078 -0.1587 -0.0696 C 0 0 -1.0566 0.7413 0.9192 C 0 0 0.4712 0.7831 0.7959 C 0 0 1.1864 -0.5723 0.8909 C 0 0 1 0 0 0 2.6823 -0.3740 0.7364 C 0 0 3.5197 -0.4496 1.6240 O 0 0 2.9910 -0.0911 -0.5567 O 0 0 0.9582 -1.2123 2.1860 N 0 0 -0.5879 0.3837 -3.1606 H 0 0 -0.2761 -0.8750 -2.1707 H 0 0 -2.5615 -0.2363 -2.0820 H 0 0 -2.0690 1.3784 -1.5737 H 0 0 -1.4510 -1.1927 -0.0022 H 0 0 -2.8568 -0.1871 0.2541 H 0 0 -1.3202 0.4245 1.9359 H 0 0 -1.4375 1.7662 0.8234 H 0 0 0.8542 1.4466 1.5844 H 0 0 0.7433 1.2819 -0.1416 H 0 0 0.8579 -1.2588 0.1038 H 0 0 3.9550 0.0426 -0.6797 H 0 0 -0.0344 -1.4108 2.3023 H 0 0 1.4274 -2.1174 2.2068 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 98 > 5.03803 > 2.84869 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.6379 -0.4119 -2.1625 N 0 0 -1.7994 0.2625 -1.6005 C 0 0 -1.8085 0.2609 -0.0697 C 0 0 -0.8135 1.2223 0.5918 C 0 0 0.6748 0.8768 0.4630 C 0 0 1.0852 -0.5109 0.9763 C 0 0 1 0 0 0 2.5740 -0.7129 0.7689 C 0 0 3.4367 -0.6896 1.6350 O 0 0 2.8436 -0.9289 -0.5456 O 0 0 0.8158 -0.6582 2.4063 N 0 0 -0.6166 -1.3806 -1.8468 H 0 0 -0.7214 -0.4430 -3.1777 H 0 0 -2.7009 -0.2474 -1.9589 H 0 0 -1.8395 1.2909 -1.9753 H 0 0 -1.6789 -0.7575 0.3141 H 0 0 -2.8135 0.5697 0.2475 H 0 0 -1.0678 1.2959 1.6564 H 0 0 -0.9696 2.2287 0.1827 H 0 0 1.2461 1.6431 1.0061 H 0 0 0.9827 0.9919 -0.5828 H 0 0 0.5619 -1.3106 0.4422 H 0 0 3.8028 -1.0607 -0.7032 H 0 0 -0.1857 -0.5820 2.5782 H 0 0 1.0796 -1.5956 2.7086 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 99 > 5.03815 > 2.84881 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8508 0.4504 -2.4840 N 0 0 -1.1674 -0.4562 -1.3860 C 0 0 -1.5730 0.3014 -0.1186 C 0 0 -0.4765 1.1915 0.4827 C 0 0 0.2989 0.5571 1.6482 C 0 0 1.1143 -0.6929 1.2954 C 0 0 1 0 0 0 2.2276 -0.3994 0.3063 C 0 0 2.7752 0.6865 0.1669 O 0 0 2.5849 -1.5009 -0.4049 O 0 0 1.7524 -1.2178 2.5022 N 0 0 -1.6616 1.0308 -2.6946 H 0 0 -0.6599 -0.0914 -3.3258 H 0 0 -0.3069 -1.1026 -1.1989 H 0 0 -1.9962 -1.1039 -1.6930 H 0 0 -2.4345 0.9370 -0.3642 H 0 0 -1.9322 -0.4138 0.6311 H 0 0 -0.9653 2.0888 0.8852 H 0 0 0.2153 1.5505 -0.2861 H 0 0 0.9619 1.3279 2.0646 H 0 0 -0.4165 0.3093 2.4440 H 0 0 0.4448 -1.4567 0.8902 H 0 0 2.0861 -2.3173 -0.1883 H 0 0 2.3146 -2.0361 2.2720 H 0 0 2.3897 -0.5252 2.8934 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 100 > 5.20674 > 3.0174 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0527 -0.4802 0.6274 N 0 0 -2.3498 0.2165 -0.6162 C 0 0 -1.1829 1.0728 -1.1142 C 0 0 -0.0130 0.2933 -1.7277 C 0 0 0.8327 -0.5551 -0.7703 C 0 0 1.4683 0.2105 0.3983 C 0 0 1 0 0 0 2.2864 -0.7346 1.2577 C 0 0 3.5062 -0.7738 1.3311 O 0 0 1.4700 -1.5600 1.9641 O 0 0 2.3543 1.2700 -0.0834 N 0 0 -2.8856 -0.9716 0.9486 H 0 0 -1.8209 0.1964 1.3534 H 0 0 -2.6354 -0.5122 -1.3824 H 0 0 -3.2168 0.8656 -0.4486 H 0 0 -1.5776 1.7313 -1.8995 H 0 0 -0.8307 1.7407 -0.3198 H 0 0 0.6439 1.0111 -2.2350 H 0 0 -0.4008 -0.3622 -2.5178 H 0 0 1.6262 -1.0375 -1.3587 H 0 0 0.2273 -1.3849 -0.3879 H 0 0 0.7076 0.6686 1.0383 H 0 0 1.9793 -2.1803 2.5280 H 0 0 2.8064 1.7300 0.7057 H 0 0 3.0986 0.8707 -0.6540 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 101 > 5.25365 > 3.06431 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4863 1.4003 -2.0646 N 0 0 -1.7176 0.1620 -2.0236 C 0 0 -1.1904 -0.1761 -0.6257 C 0 0 -0.1516 0.8244 -0.1090 C 0 0 0.3635 0.4985 1.3007 C 0 0 1.1235 -0.8288 1.4175 C 0 0 1 0 0 0 2.3484 -0.8735 0.5319 C 0 0 2.5160 -1.6886 -0.3658 O 0 0 3.2446 0.0980 0.8362 O 0 0 1.5738 -1.0395 2.7938 N 0 0 -1.8874 2.1897 -1.8288 H 0 0 -3.2147 1.3753 -1.3521 H 0 0 -0.8869 0.2296 -2.7345 H 0 0 -2.3639 -0.6537 -2.3658 H 0 0 -0.7449 -1.1759 -0.6758 H 0 0 -2.0273 -0.2386 0.0809 H 0 0 -0.5948 1.8264 -0.0714 H 0 0 0.6881 0.8821 -0.8114 H 0 0 -0.4899 0.4917 1.9916 H 0 0 1.0098 1.3272 1.6198 H 0 0 0.4717 -1.6652 1.1445 H 0 0 4.0326 0.0629 0.2532 H 0 0 0.7713 -1.0250 3.4221 H 0 0 1.9851 -1.9683 2.8813 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 102 > 5.30291 > 3.11357 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9148 1.4695 -1.7732 N 0 0 -2.5606 0.1073 -1.3938 C 0 0 -1.0621 -0.0412 -1.1191 C 0 0 -0.5903 0.7748 0.0889 C 0 0 0.9228 0.6903 0.3294 C 0 0 1.4761 -0.7122 0.6160 C 0 0 1 0 0 0 2.9790 -0.6446 0.7835 C 0 0 3.7790 -1.0266 -0.0609 O 0 0 3.3496 -0.0744 1.9571 O 0 0 0.9114 -1.3075 1.8247 N 0 0 -2.4038 1.7355 -2.6139 H 0 0 -3.9041 1.5072 -2.0148 H 0 0 -2.8465 -0.5728 -2.2039 H 0 0 -3.1340 -0.1812 -0.5062 H 0 0 -0.4911 0.2503 -2.0094 H 0 0 -0.8594 -1.1043 -0.9467 H 0 0 -1.1333 0.4560 0.9861 H 0 0 -0.8412 1.8318 -0.0622 H 0 0 1.1705 1.3615 1.1630 H 0 0 1.4416 1.1051 -0.5453 H 0 0 1.2776 -1.3818 -0.2279 H 0 0 4.3251 -0.0195 2.0439 H 0 0 -0.0961 -1.4155 1.7177 H 0 0 1.2815 -2.2496 1.9469 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 103 > 5.3247 > 3.13536 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2500 0.0633 -1.1435 N 0 0 -2.2822 1.0403 -1.6278 C 0 0 -0.8508 0.6983 -1.2062 C 0 0 -0.6307 0.7665 0.3085 C 0 0 0.8445 0.6481 0.7143 C 0 0 1.5440 -0.6539 0.3008 C 0 0 1 0 0 0 2.9999 -0.6065 0.7116 C 0 0 3.9265 -0.4408 -0.0712 O 0 0 3.1693 -0.7272 2.0520 O 0 0 0.9404 -1.8379 0.9075 N 0 0 -3.2820 0.0828 -0.1254 H 0 0 -4.1823 0.3283 -1.4591 H 0 0 -2.5552 2.0380 -1.2664 H 0 0 -2.3321 1.0656 -2.7218 H 0 0 -0.1715 1.4043 -1.6998 H 0 0 -0.5953 -0.3005 -1.5794 H 0 0 -1.2152 -0.0100 0.8138 H 0 0 -1.0061 1.7279 0.6811 H 0 0 0.9075 0.7722 1.8039 H 0 0 1.3958 1.4980 0.2901 H 0 0 1.5212 -0.7701 -0.7883 H 0 0 4.1152 -0.6758 2.3062 H 0 0 -0.0288 -1.9244 0.6051 H 0 0 1.4138 -2.6749 0.5687 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 104 > 5.39674 > 3.2074 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9779 1.1804 -2.6334 N 0 0 -1.0015 1.0968 -1.1768 C 0 0 -1.0303 -0.3655 -0.7346 C 0 0 -1.1493 -0.5405 0.7816 C 0 0 -0.0088 0.0269 1.6392 C 0 0 1.3156 -0.7428 1.5306 C 0 0 1 0 0 0 2.0949 -0.3819 0.2848 C 0 0 2.4478 0.7461 -0.0307 O 0 0 2.3731 -1.4883 -0.4505 O 0 0 2.1973 -0.4017 2.6495 N 0 0 -0.1395 0.7229 -2.9895 H 0 0 -0.9112 2.1577 -2.9145 H 0 0 -0.1204 1.6095 -0.7810 H 0 0 -1.8886 1.6198 -0.8045 H 0 0 -1.8979 -0.8578 -1.1945 H 0 0 -0.1512 -0.8973 -1.1111 H 0 0 -1.2607 -1.6096 1.0018 H 0 0 -2.0844 -0.0662 1.1071 H 0 0 0.1358 1.0917 1.4229 H 0 0 -0.3546 -0.0233 2.6812 H 0 0 1.1296 -1.8223 1.5546 H 0 0 2.8821 -1.2693 -1.2599 H 0 0 1.7484 -0.6629 3.5269 H 0 0 2.3226 0.6096 2.6939 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 105 > 5.4676 > 3.27826 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7322 1.7570 -2.1433 N 0 0 -1.9687 0.7253 -1.1402 C 0 0 -0.6460 0.0900 -0.7100 C 0 0 -0.8730 -0.9858 0.3526 C 0 0 0.3851 -1.7777 0.7458 C 0 0 1.5380 -0.9994 1.4046 C 0 0 1 0 0 0 2.3874 -0.2293 0.4099 C 0 0 2.5326 -0.5350 -0.7668 O 0 0 3.0511 0.8067 0.9825 O 0 0 1.0504 -0.1024 2.4504 N 0 0 -1.2912 1.3436 -2.9639 H 0 0 -2.6255 2.1334 -2.4580 H 0 0 -2.6385 -0.0362 -1.5547 H 0 0 -2.4688 1.1756 -0.2761 H 0 0 0.0129 0.8716 -0.3158 H 0 0 -0.1498 -0.3548 -1.5813 H 0 0 -1.6097 -1.7057 -0.0275 H 0 0 -1.3254 -0.5345 1.2438 H 0 0 0.7555 -2.3105 -0.1391 H 0 0 0.0625 -2.5562 1.4509 H 0 0 2.2161 -1.7293 1.8649 H 0 0 3.6229 1.2742 0.3371 H 0 0 0.5169 -0.6353 3.1363 H 0 0 1.8413 0.2978 2.9539 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 106 > 5.58012 > 3.39078 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1689 -0.1480 -2.5393 N 0 0 -2.1529 0.5974 -1.7672 C 0 0 -1.5443 1.3643 -0.5891 C 0 0 -0.9263 0.4805 0.5029 C 0 0 0.5873 0.2922 0.3369 C 0 0 1.1908 -0.6940 1.3478 C 0 0 1 0 0 0 2.6589 -0.9146 1.0390 C 0 0 3.6072 -0.4580 1.6611 O 0 0 2.7982 -1.7068 -0.0566 O 0 0 1.0989 -0.1939 2.7190 N 0 0 -0.7931 -0.9073 -1.9732 H 0 0 -1.6307 -0.5943 -3.3310 H 0 0 -2.9279 -0.0885 -1.4070 H 0 0 -2.6444 1.3147 -2.4339 H 0 0 -2.3586 1.9414 -0.1315 H 0 0 -0.8149 2.0998 -0.9499 H 0 0 -1.4325 -0.4912 0.5408 H 0 0 -1.1106 0.9693 1.4673 H 0 0 1.0858 1.2672 0.4253 H 0 0 0.8083 -0.0596 -0.6764 H 0 0 0.6807 -1.6631 1.2982 H 0 0 3.7416 -1.8600 -0.2772 H 0 0 0.1209 -0.0884 2.9842 H 0 0 1.4878 -0.8842 3.3609 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 107 > 5.71195 > 3.52261 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9984 2.0450 -0.3184 N 0 0 -1.2941 1.4157 -1.4290 C 0 0 -0.2271 0.4299 -0.9453 C 0 0 -0.8151 -0.7580 -0.1799 C 0 0 0.1961 -1.8681 0.1540 C 0 0 1.3590 -1.5086 1.0960 C 0 0 1 0 0 0 2.4782 -0.7514 0.4047 C 0 0 2.7530 -0.8474 -0.7846 O 0 0 3.2135 -0.0033 1.2655 O 0 0 0.8920 -0.7635 2.2635 N 0 0 -1.3341 2.5494 0.2672 H 0 0 -2.6478 2.7418 -0.6807 H 0 0 -0.8165 2.1936 -2.0348 H 0 0 -2.0178 0.9005 -2.0697 H 0 0 0.4940 0.9652 -0.3176 H 0 0 0.3182 0.0604 -1.8220 H 0 0 -1.6093 -1.2088 -0.7893 H 0 0 -1.3000 -0.4120 0.7402 H 0 0 0.5914 -2.2776 -0.7842 H 0 0 -0.3716 -2.6845 0.6215 H 0 0 1.8118 -2.4457 1.4444 H 0 0 3.9537 0.4527 0.8113 H 0 0 0.1703 -1.2991 2.7443 H 0 0 1.6567 -0.6555 2.9288 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 108 > 5.95364 > 3.7643 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1882 -1.1327 -1.7676 N 0 0 -1.9386 0.0978 -1.5569 C 0 0 -1.7390 0.6959 -0.1617 C 0 0 -0.4931 1.5723 0.0136 C 0 0 0.8703 0.8757 -0.0387 C 0 0 1.0610 -0.2940 0.9370 C 0 0 1 0 0 0 2.4409 -0.8961 0.7526 C 0 0 3.3889 -0.7855 1.5166 O 0 0 2.4980 -1.6007 -0.4084 O 0 0 0.9529 0.1442 2.3282 N 0 0 -0.1891 -0.9439 -1.7667 H 0 0 -1.4015 -1.5026 -2.6933 H 0 0 -3.0012 -0.1409 -1.6799 H 0 0 -1.6826 0.8295 -2.3309 H 0 0 -1.7757 -0.0878 0.6038 H 0 0 -2.6066 1.3392 0.0382 H 0 0 -0.5818 2.0968 0.9734 H 0 0 -0.5055 2.3594 -0.7512 H 0 0 1.6425 1.6337 0.1563 H 0 0 1.0657 0.5452 -1.0651 H 0 0 0.3258 -1.0871 0.7669 H 0 0 3.3833 -1.9992 -0.5488 H 0 0 0.0174 0.5081 2.5034 H 0 0 1.0603 -0.6582 2.9482 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 109 > 6.0033 > 3.81396 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8137 -0.1917 -2.4812 N 0 0 -1.4635 1.0024 -1.7215 C 0 0 -0.3869 0.7258 -0.6678 C 0 0 -0.8503 -0.2306 0.4343 C 0 0 0.0902 -0.3051 1.6469 C 0 0 1.4286 -1.0080 1.3742 C 0 0 1 0 0 0 2.4272 -0.1696 0.6058 C 0 0 3.0743 -0.5798 -0.3493 O 0 0 2.5629 1.0787 1.1167 O 0 0 2.0846 -1.3523 2.6369 N 0 0 -2.2378 -0.8828 -1.8643 H 0 0 -2.5265 0.0450 -3.1704 H 0 0 -2.3618 1.4119 -1.2463 H 0 0 -1.0898 1.7606 -2.4184 H 0 0 -0.0970 1.6832 -0.2181 H 0 0 0.5008 0.3233 -1.1673 H 0 0 -0.9916 -1.2383 0.0262 H 0 0 -1.8319 0.1010 0.7963 H 0 0 -0.4481 -0.8662 2.4233 H 0 0 0.2431 0.7027 2.0524 H 0 0 1.2470 -1.9291 0.8081 H 0 0 3.2255 1.6057 0.6212 H 0 0 1.4669 -1.9412 3.1945 H 0 0 2.9146 -1.9142 2.4496 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 110 > 6.05785 > 3.86851 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4325 -0.4929 -2.7224 N 0 0 -1.3471 0.7474 -1.9608 C 0 0 -0.3888 0.6341 -0.7715 C 0 0 -0.8583 -0.3629 0.2912 C 0 0 -0.0809 -0.2930 1.6145 C 0 0 1.3645 -0.8069 1.5335 C 0 0 1 0 0 0 2.3307 0.1537 0.8743 C 0 0 3.1438 -0.1724 0.0190 O 0 0 2.2301 1.4135 1.3649 O 0 0 1.8923 -1.0440 2.8781 N 0 0 -1.8364 -1.2277 -2.1437 H 0 0 -2.0749 -0.3647 -3.5032 H 0 0 -2.3462 1.0359 -1.6158 H 0 0 -0.9915 1.5408 -2.6272 H 0 0 -0.2907 1.6278 -0.3176 H 0 0 0.6020 0.3509 -1.1425 H 0 0 -0.8094 -1.3854 -0.1011 H 0 0 -1.9139 -0.1642 0.5164 H 0 0 -0.6336 -0.9144 2.3327 H 0 0 -0.1197 0.7308 2.0067 H 0 0 1.3845 -1.7500 0.9751 H 0 0 2.8735 2.0218 0.9427 H 0 0 1.2934 -1.7067 3.3694 H 0 0 2.8081 -1.4876 2.8134 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 111 > 6.0579 > 3.86856 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0321 -0.8089 -2.0186 N 0 0 -1.7994 -0.1331 -0.9802 C 0 0 -1.2843 1.2787 -0.7063 C 0 0 0.1562 1.3992 -0.1908 C 0 0 0.3929 0.8035 1.2052 C 0 0 0.8903 -0.6480 1.2158 C 0 0 1 0 0 0 2.3008 -0.7463 0.6721 C 0 0 3.3209 -0.4278 1.2670 O 0 0 2.2933 -1.2220 -0.5994 O 0 0 0.9434 -1.1363 2.5959 N 0 0 -0.0698 -0.9400 -1.7112 H 0 0 -1.4119 -1.7435 -2.1641 H 0 0 -1.8043 -0.7300 -0.0635 H 0 0 -2.8409 -0.0649 -1.3143 H 0 0 -1.9582 1.7587 0.0147 H 0 0 -1.3647 1.8676 -1.6297 H 0 0 0.3708 2.4744 -0.1240 H 0 0 0.8656 1.0049 -0.9247 H 0 0 -0.5269 0.8946 1.7973 H 0 0 1.1421 1.4313 1.7081 H 0 0 0.2307 -1.3112 0.6517 H 0 0 3.1989 -1.2804 -0.9719 H 0 0 0.0134 -1.0889 3.0108 H 0 0 1.2043 -2.1220 2.6001 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 112 > 6.1788 > 3.98946 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0222 -0.2040 -2.2460 N 0 0 -2.0841 0.3768 -1.4357 C 0 0 -1.9465 0.0620 0.0564 C 0 0 -1.0098 0.9836 0.8465 C 0 0 0.4887 0.8908 0.5435 C 0 0 1.1067 -0.5091 0.6657 C 0 0 1 0 0 0 2.5831 -0.4545 0.3227 C 0 0 3.5144 -0.5332 1.1109 O 0 0 2.7518 -0.2970 -1.0168 O 0 0 0.9915 -1.0505 2.0196 N 0 0 -0.1297 0.2309 -2.0265 H 0 0 -1.1983 0.0014 -3.2288 H 0 0 -2.1305 1.4590 -1.5992 H 0 0 -3.0331 -0.0419 -1.7894 H 0 0 -2.9450 0.1728 0.5007 H 0 0 -1.6769 -0.9899 0.2062 H 0 0 -1.1633 0.7851 1.9148 H 0 0 -1.3270 2.0232 0.6940 H 0 0 1.0127 1.5747 1.2264 H 0 0 0.6814 1.3012 -0.4540 H 0 0 0.6379 -1.2202 -0.0220 H 0 0 3.7008 -0.2569 -1.2615 H 0 0 1.3567 -0.3775 2.6929 H 0 0 0.0087 -1.1777 2.2567 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 113 > 6.30702 > 4.11768 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8985 1.6799 -0.1444 N 0 0 -1.4734 1.2665 -1.4745 C 0 0 -1.1797 -0.2328 -1.5647 C 0 0 0.1358 -0.6854 -0.9180 C 0 0 0.1337 -0.6560 0.6146 C 0 0 1.3680 -1.3513 1.2067 C 0 0 1 0 0 0 2.6594 -0.6479 0.8510 C 0 0 3.5738 -1.1664 0.2239 O 0 0 2.6935 0.6305 1.3030 O 0 0 1.2969 -1.4081 2.6665 N 0 0 -2.1556 2.6658 -0.1611 H 0 0 -2.7386 1.1685 0.1227 H 0 0 -2.2729 1.5123 -2.1826 H 0 0 -0.5900 1.8423 -1.7706 H 0 0 -2.0175 -0.8118 -1.1565 H 0 0 -1.1242 -0.4907 -2.6304 H 0 0 0.3287 -1.7143 -1.2476 H 0 0 0.9598 -0.0741 -1.3049 H 0 0 0.0912 0.3814 0.9640 H 0 0 -0.7719 -1.1575 0.9792 H 0 0 1.4316 -2.3783 0.8286 H 0 0 3.5330 1.0788 1.0658 H 0 0 1.1903 -0.4658 3.0421 H 0 0 0.4558 -1.9127 2.9452 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 114 > 6.36227 > 4.17293 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4854 0.5606 -2.1440 N 0 0 -1.3739 1.2639 -1.5152 C 0 0 -0.3301 0.3072 -0.9312 C 0 0 -0.8450 -0.5021 0.2614 C 0 0 0.1633 -1.5128 0.8352 C 0 0 1.4657 -0.9586 1.4396 C 0 0 1 0 0 0 2.5100 -0.6044 0.3966 C 0 0 2.5787 -1.1007 -0.7205 O 0 0 3.4321 0.2755 0.8631 O 0 0 1.2106 0.1917 2.3041 N 0 0 -3.0109 0.0427 -1.4416 H 0 0 -3.1359 1.2412 -2.5348 H 0 0 -1.7552 1.9306 -0.7337 H 0 0 -0.8913 1.8921 -2.2718 H 0 0 0.5266 0.9137 -0.6185 H 0 0 0.0254 -0.3721 -1.7157 H 0 0 -1.7309 -1.0728 -0.0419 H 0 0 -1.1810 0.1804 1.0510 H 0 0 0.3995 -2.2517 0.0589 H 0 0 -0.3606 -2.0669 1.6264 H 0 0 1.9175 -1.7536 2.0466 H 0 0 4.1221 0.4695 0.1933 H 0 0 0.5411 -0.0669 3.0280 H 0 0 2.0683 0.4515 2.7899 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 115 > 6.41537 > 4.22603 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.7005 0.6572 -1.0209 N 0 0 -2.3813 0.6762 -1.6420 C 0 0 -1.2940 0.4668 -0.5871 C 0 0 0.0979 0.4841 -1.2216 C 0 0 1.2572 0.4776 -0.2167 C 0 0 1.4194 -0.8248 0.5803 C 0 0 1 0 0 0 2.8099 -0.9211 1.1714 C 0 0 3.6027 -1.8200 0.9239 O 0 0 3.0810 0.1050 2.0164 O 0 0 0.4639 -0.9451 1.6766 N 0 0 -4.4148 0.7458 -1.7425 H 0 0 -3.8566 -0.2453 -0.5738 H 0 0 -2.2389 1.6388 -2.1447 H 0 0 -2.3266 -0.1098 -2.4033 H 0 0 -1.3616 1.2530 0.1750 H 0 0 -1.4631 -0.4934 -0.0874 H 0 0 0.1951 1.3896 -1.8342 H 0 0 0.2017 -0.3666 -1.9063 H 0 0 2.1813 0.6581 -0.7827 H 0 0 1.1569 1.3348 0.4623 H 0 0 1.2927 -1.6805 -0.0932 H 0 0 3.9823 0.0355 2.3972 H 0 0 0.5853 -0.1754 2.3335 H 0 0 0.6342 -1.8046 2.1968 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 116 > 6.46579 > 4.27645 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0782 -0.6465 -2.1587 N 0 0 -1.2022 0.5190 -2.1458 C 0 0 -0.1480 0.4411 -1.0376 C 0 0 -0.7470 0.4736 0.3710 C 0 0 0.2810 0.6867 1.4924 C 0 0 1.2130 -0.5082 1.7402 C 0 0 1 0 0 0 2.3141 -0.6643 0.7127 C 0 0 2.5956 -1.7222 0.1647 O 0 0 2.9877 0.4917 0.4936 O 0 0 1.8731 -0.3620 3.0386 N 0 0 -2.6210 -0.6812 -1.2972 H 0 0 -2.7555 -0.5500 -2.9143 H 0 0 -1.8028 1.4284 -2.0335 H 0 0 -0.6937 0.5825 -3.1140 H 0 0 0.5373 1.2887 -1.1595 H 0 0 0.4419 -0.4714 -1.1753 H 0 0 -1.3060 -0.4491 0.5658 H 0 0 -1.4715 1.2962 0.4251 H 0 0 0.8503 1.6035 1.2953 H 0 0 -0.2929 0.8763 2.4102 H 0 0 0.6237 -1.4321 1.7531 H 0 0 3.7091 0.3751 -0.1608 H 0 0 2.4507 0.4779 3.0449 H 0 0 2.4986 -1.1497 3.2031 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 117 > 6.47431 > 4.28497 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3296 -0.2578 -0.7884 N 0 0 -1.8474 0.9597 -1.4248 C 0 0 -0.3216 1.0796 -1.4044 C 0 0 0.2892 1.4509 -0.0474 C 0 0 0.2086 0.3994 1.0670 C 0 0 0.8566 -0.9482 0.7259 C 0 0 1 0 0 0 2.3348 -0.8176 0.4336 C 0 0 2.8466 -1.0891 -0.6448 O 0 0 3.0360 -0.3531 1.4974 O 0 0 0.7137 -1.8805 1.8447 N 0 0 -1.9401 -1.0712 -1.2630 H 0 0 -3.3410 -0.3199 -0.8966 H 0 0 -2.2996 1.8295 -0.9364 H 0 0 -2.1871 0.9611 -2.4668 H 0 0 -0.0511 1.8787 -2.1075 H 0 0 0.1407 0.1694 -1.8030 H 0 0 -0.1871 2.3714 0.3134 H 0 0 1.3437 1.7071 -0.2103 H 0 0 -0.8400 0.2487 1.3486 H 0 0 0.6914 0.8267 1.9567 H 0 0 0.3739 -1.3955 -0.1488 H 0 0 3.9918 -0.2667 1.2946 H 0 0 -0.2744 -2.0013 2.0642 H 0 0 1.0570 -2.8003 1.5700 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 118 > 6.52949 > 4.34015 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9898 1.5474 -2.3030 N 0 0 -1.9169 0.5830 -1.7235 C 0 0 -1.3712 -0.0289 -0.4302 C 0 0 -0.0938 -0.8488 -0.6508 C 0 0 0.3625 -1.6367 0.5894 C 0 0 1.2378 -0.8856 1.6088 C 0 0 1 0 0 0 2.5920 -0.4945 1.0443 C 0 0 3.0668 -0.9023 -0.0070 O 0 0 3.2729 0.3212 1.8912 O 0 0 0.5820 0.3074 2.1320 N 0 0 -1.4190 1.9818 -3.1189 H 0 0 -0.8153 2.2986 -1.6367 H 0 0 -2.1211 -0.2062 -2.4551 H 0 0 -2.8670 1.0853 -1.5105 H 0 0 -2.1473 -0.6767 -0.0046 H 0 0 -1.1956 0.7719 0.2949 H 0 0 -0.2961 -1.5776 -1.4466 H 0 0 0.7136 -0.2068 -1.0177 H 0 0 -0.5161 -2.0511 1.1004 H 0 0 0.9366 -2.5031 0.2333 H 0 0 1.4386 -1.5718 2.4412 H 0 0 4.1613 0.5475 1.5424 H 0 0 1.1396 0.7024 2.8884 H 0 0 -0.3144 0.0515 2.5442 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 119 > 6.60168 > 4.41234 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5819 2.4466 -0.8320 N 0 0 -2.1248 1.1233 -1.1144 C 0 0 -1.3064 0.0071 -0.4576 C 0 0 0.1174 -0.1062 -1.0136 C 0 0 0.8571 -1.3937 -0.6109 C 0 0 1.4296 -1.4673 0.8157 C 0 0 1 0 0 0 2.4857 -0.4085 1.0787 C 0 0 3.1006 0.2019 0.2142 O 0 0 2.7457 -0.2628 2.4036 O 0 0 0.3885 -1.3763 1.8336 N 0 0 -0.6555 2.5368 -1.2465 H 0 0 -2.1623 3.1520 -1.2843 H 0 0 -2.1732 0.9697 -2.1981 H 0 0 -3.1511 1.0802 -0.7337 H 0 0 -1.8345 -0.9408 -0.6174 H 0 0 -1.2811 0.1805 0.6231 H 0 0 0.7049 0.7732 -0.7308 H 0 0 0.0567 -0.0971 -2.1098 H 0 0 1.6941 -1.5184 -1.3115 H 0 0 0.1973 -2.2546 -0.7812 H 0 0 1.9340 -2.4359 0.9228 H 0 0 3.4538 0.3965 2.5653 H 0 0 -0.3081 -2.1037 1.6772 H 0 0 0.7897 -1.5594 2.7527 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 120 > 6.80669 > 4.61735 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9019 0.4701 -2.4853 N 0 0 -1.5581 1.1580 -1.3822 C 0 0 -1.7094 0.2776 -0.1395 C 0 0 -0.4268 0.0587 0.6746 C 0 0 0.6049 -0.8541 -0.0015 C 0 0 1.7947 -1.2409 0.8903 C 0 0 1 0 0 0 2.6139 -0.0229 1.2636 C 0 0 3.3579 0.5549 0.4798 O 0 0 2.4086 0.4045 2.5324 O 0 0 1.3756 -1.9634 2.0900 N 0 0 -1.4365 -0.3593 -2.7401 H 0 0 -0.8979 1.0728 -3.3070 H 0 0 -2.5541 1.4700 -1.7164 H 0 0 -1.0000 2.0673 -1.1347 H 0 0 -2.1534 -0.6894 -0.4072 H 0 0 -2.4341 0.7702 0.5221 H 0 0 -0.7245 -0.3808 1.6342 H 0 0 0.0260 1.0306 0.9036 H 0 0 0.9999 -0.3538 -0.8926 H 0 0 0.1064 -1.7696 -0.3453 H 0 0 2.4603 -1.9057 0.3261 H 0 0 2.9318 1.2087 2.7363 H 0 0 0.8456 -2.7918 1.8223 H 0 0 2.1969 -2.2996 2.5915 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 121 > 6.85565 > 4.66631 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.6318 0.6313 -2.4339 N 0 0 -1.7571 0.9049 -1.5514 C 0 0 -1.8863 -0.1025 -0.4045 C 0 0 -0.7178 -0.0929 0.5909 C 0 0 0.3400 -1.1649 0.2805 C 0 0 1.5896 -1.1146 1.1764 C 0 0 1 0 0 0 2.4463 0.1100 0.9135 C 0 0 2.3185 0.8757 -0.0321 O 0 0 3.4448 0.2280 1.8273 O 0 0 1.2351 -1.1480 2.5934 N 0 0 -0.6280 1.3101 -3.1944 H 0 0 0.2419 0.7747 -1.9294 H 0 0 -2.6774 0.8781 -2.1452 H 0 0 -1.6647 1.9200 -1.1489 H 0 0 -2.7988 0.1589 0.1471 H 0 0 -2.0484 -1.1122 -0.8013 H 0 0 -1.1292 -0.2970 1.5874 H 0 0 -0.2707 0.9059 0.6384 H 0 0 0.6558 -1.0913 -0.7656 H 0 0 -0.1287 -2.1526 0.3872 H 0 0 2.2099 -1.9879 0.9396 H 0 0 4.0190 1.0012 1.6410 H 0 0 0.6762 -1.9782 2.7863 H 0 0 2.0807 -1.2377 3.1557 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 122 > 6.87795 > 4.68861 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0524 1.7052 -2.2153 N 0 0 -1.9135 0.8145 -1.4464 C 0 0 -1.1754 0.1631 -0.2729 C 0 0 -0.0514 -0.7786 -0.7137 C 0 0 0.5082 -1.6762 0.4016 C 0 0 1.2922 -0.9971 1.5338 C 0 0 1 0 0 0 2.4481 -0.1829 0.9923 C 0 0 3.4741 -0.6828 0.5461 O 0 0 2.2218 1.1526 0.9948 O 0 0 0.4513 -0.1777 2.4018 N 0 0 -0.3039 1.1705 -2.6533 H 0 0 -1.5887 2.1157 -2.9786 H 0 0 -2.3287 0.0449 -2.1065 H 0 0 -2.7552 1.3965 -1.0557 H 0 0 -1.9071 -0.3988 0.3203 H 0 0 -0.7757 0.9529 0.3725 H 0 0 0.7639 -0.2071 -1.1710 H 0 0 -0.4398 -1.4397 -1.4993 H 0 0 1.1785 -2.4024 -0.0784 H 0 0 -0.3118 -2.2671 0.8306 H 0 0 1.7317 -1.7769 2.1683 H 0 0 2.9752 1.6518 0.6135 H 0 0 -0.3074 -0.7444 2.7786 H 0 0 0.9941 0.1431 3.2028 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 123 > 6.91512 > 4.72578 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.6428 1.0498 -1.0104 N 0 0 -2.4078 0.5422 -1.5962 C 0 0 -1.2494 0.6976 -0.6109 C 0 0 0.0578 0.1700 -1.2111 C 0 0 1.2583 0.3151 -0.2667 C 0 0 1.5720 -0.9364 0.5670 C 0 0 1 0 0 0 2.8545 -0.7294 1.3434 C 0 0 3.9077 -1.3011 1.0931 O 0 0 2.7193 0.1854 2.3359 O 0 0 0.5251 -1.2874 1.5207 N 0 0 -3.5374 2.0395 -0.7908 H 0 0 -4.3930 0.9881 -1.6974 H 0 0 -2.1945 1.0878 -2.5220 H 0 0 -2.5432 -0.5135 -1.8542 H 0 0 -1.4873 0.1678 0.3171 H 0 0 -1.1257 1.7567 -0.3509 H 0 0 0.2688 0.7495 -2.1193 H 0 0 -0.0579 -0.8732 -1.5279 H 0 0 1.1318 1.1941 0.3785 H 0 0 2.1426 0.5292 -0.8829 H 0 0 1.7304 -1.7906 -0.1025 H 0 0 3.5594 0.3212 2.8238 H 0 0 -0.3251 -1.5373 1.0179 H 0 0 0.7964 -2.1260 2.0336 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 124 > 7.01159 > 4.82225 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.2496 0.5420 -2.2179 N 0 0 -1.5706 0.7414 -1.6389 C 0 0 -1.7462 0.0324 -0.2937 C 0 0 -1.0285 0.6897 0.8916 C 0 0 0.5033 0.6305 0.8973 C 0 0 1.1147 -0.7748 0.8202 C 0 0 1 0 0 0 2.6235 -0.6736 0.7620 C 0 0 3.2822 -0.8527 -0.2544 O 0 0 3.1706 -0.3192 1.9515 O 0 0 0.7584 -1.6086 1.9660 N 0 0 -0.0836 -0.4534 -2.3604 H 0 0 -0.2145 0.9734 -3.1404 H 0 0 -2.3169 0.3540 -2.3417 H 0 0 -1.7599 1.8143 -1.5257 H 0 0 -1.4701 -1.0249 -0.3775 H 0 0 -2.8198 0.0388 -0.0630 H 0 0 -1.4019 0.2272 1.8138 H 0 0 -1.3319 1.7430 0.9473 H 0 0 0.8514 1.1280 1.8136 H 0 0 0.8976 1.2462 0.0801 H 0 0 0.7926 -1.2866 -0.0926 H 0 0 4.1464 -0.2376 1.8945 H 0 0 -0.2520 -1.7352 1.9992 H 0 0 1.1529 -2.5411 1.8460 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 125 > 7.11321 > 4.92387 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.3734 0.1528 -2.4551 N 0 0 -1.6873 1.2658 -1.5713 C 0 0 -1.8205 0.8468 -0.1048 C 0 0 -0.4999 0.5098 0.6024 C 0 0 0.0377 -0.8940 0.2897 C 0 0 1.3442 -1.2724 1.0127 C 0 0 1 0 0 0 2.5407 -0.4722 0.5309 C 0 0 2.5567 0.2568 -0.4516 O 0 0 3.6439 -0.7135 1.2861 O 0 0 1.2453 -1.1464 2.4650 N 0 0 -2.1027 -0.5559 -2.3881 H 0 0 -1.3745 0.4755 -3.4217 H 0 0 -0.9177 2.0386 -1.6727 H 0 0 -2.6348 1.7092 -1.8982 H 0 0 -2.2701 1.6934 0.4307 H 0 0 -2.5282 0.0145 -0.0050 H 0 0 -0.6894 0.5817 1.6801 H 0 0 0.2483 1.2741 0.3657 H 0 0 -0.7337 -1.6300 0.5520 H 0 0 0.2085 -0.9942 -0.7867 H 0 0 1.5638 -2.3199 0.7713 H 0 0 4.4256 -0.2211 0.9564 H 0 0 0.4217 -1.6473 2.7960 H 0 0 1.1067 -0.1712 2.7255 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 126 > 7.15594 > 4.9666 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9760 2.0948 -1.7039 N 0 0 -1.1596 1.0740 -0.6785 C 0 0 -0.6399 -0.2752 -1.1748 C 0 0 -0.7867 -1.3792 -0.1222 C 0 0 0.5300 -1.8723 0.5004 C 0 0 1.2903 -0.9109 1.4278 C 0 0 1 0 0 0 2.0257 0.2006 0.7053 C 0 0 1.9240 1.3988 0.9273 O 0 0 2.8875 -0.3100 -0.2127 O 0 0 0.4123 -0.3156 2.4331 N 0 0 -1.2882 2.9955 -1.3433 H 0 0 0.0168 2.1987 -1.9099 H 0 0 -2.2267 0.9979 -0.4427 H 0 0 -0.6438 1.3824 0.2344 H 0 0 0.3970 -0.1958 -1.5192 H 0 0 -1.2293 -0.5624 -2.0562 H 0 0 -1.4986 -1.0910 0.6598 H 0 0 -1.2373 -2.2478 -0.6215 H 0 0 1.1906 -2.2168 -0.3049 H 0 0 0.2859 -2.7696 1.0862 H 0 0 2.0593 -1.4841 1.9615 H 0 0 3.3884 0.3962 -0.6736 H 0 0 -0.0596 -1.0532 2.9550 H 0 0 0.9689 0.2022 3.1123 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 127 > 7.15865 > 4.96931 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2188 0.8481 -2.4171 N 0 0 -2.2883 0.7305 -1.4363 C 0 0 -1.7710 0.4626 -0.0187 C 0 0 -1.0726 -0.8940 0.1531 C 0 0 0.4422 -0.8744 -0.0963 C 0 0 1.2901 -0.6740 1.1697 C 0 0 1 0 0 0 2.7589 -0.8003 0.8169 C 0 0 3.3987 -1.8357 0.9605 O 0 0 3.2911 0.3238 0.2742 O 0 0 1.0811 0.6194 1.8138 N 0 0 -1.6153 1.0906 -3.3240 H 0 0 -0.6008 1.6166 -2.1601 H 0 0 -2.8680 1.6605 -1.4328 H 0 0 -2.9689 -0.0718 -1.7416 H 0 0 -1.1257 1.2864 0.3039 H 0 0 -2.6427 0.4758 0.6482 H 0 0 -1.5353 -1.6213 -0.5258 H 0 0 -1.2644 -1.2671 1.1669 H 0 0 0.7091 -0.1300 -0.8543 H 0 0 0.7200 -1.8454 -0.5292 H 0 0 1.0610 -1.4595 1.8999 H 0 0 2.6626 1.0743 0.2066 H 0 0 1.6542 0.6789 2.6551 H 0 0 0.1156 0.6920 2.1313 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 128 > 7.24823 > 5.05889 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9473 1.9841 -1.1461 N 0 0 -0.7841 1.1040 -1.1585 C 0 0 -1.1919 -0.3177 -0.7705 C 0 0 -0.0053 -1.2885 -0.7714 C 0 0 0.4530 -1.7702 0.6147 C 0 0 1.2024 -0.7667 1.5041 C 0 0 1 0 0 0 2.3974 -0.1473 0.8066 C 0 0 2.5748 1.0436 0.5935 O 0 0 3.2958 -1.1054 0.4585 O 0 0 0.3370 0.3083 1.9808 N 0 0 -2.3425 2.0165 -0.2071 H 0 0 -1.6535 2.9351 -1.3650 H 0 0 -0.0284 1.4976 -0.4737 H 0 0 -0.3501 1.1062 -2.1643 H 0 0 -1.9240 -0.6736 -1.5082 H 0 0 -1.7080 -0.3291 0.1965 H 0 0 0.8407 -0.8827 -1.3377 H 0 0 -0.3229 -2.1857 -1.3202 H 0 0 1.1151 -2.6315 0.4512 H 0 0 -0.4123 -2.1678 1.1614 H 0 0 1.5818 -1.2930 2.3888 H 0 0 4.0822 -0.7225 0.0143 H 0 0 -0.4602 -0.0880 2.4770 H 0 0 0.8394 0.8795 2.6594 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 129 > 7.31563 > 5.12629 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0112 1.5398 -1.6796 N 0 0 -1.7639 0.8088 -1.8701 C 0 0 -1.3554 0.1075 -0.5743 C 0 0 -0.0533 -0.6782 -0.7623 C 0 0 0.3847 -1.4462 0.4941 C 0 0 1.3304 -0.7075 1.4546 C 0 0 1 0 0 0 2.6836 -0.4655 0.8153 C 0 0 3.4977 -1.3560 0.6010 O 0 0 2.8931 0.8232 0.4538 O 0 0 0.7912 0.5389 1.9885 N 0 0 -2.8873 2.2481 -0.9572 H 0 0 -3.2424 2.0423 -2.5355 H 0 0 -0.9799 1.5054 -2.1869 H 0 0 -1.9007 0.0735 -2.6702 H 0 0 -2.1519 -0.5795 -0.2613 H 0 0 -1.2442 0.8510 0.2209 H 0 0 0.7440 -0.0154 -1.1154 H 0 0 -0.2192 -1.4126 -1.5615 H 0 0 0.9006 -2.3556 0.1568 H 0 0 -0.5001 -1.7901 1.0448 H 0 0 1.5216 -1.3570 2.3179 H 0 0 3.7655 0.9444 0.0222 H 0 0 -0.1389 0.3733 2.3710 H 0 0 0.6740 1.2173 1.2376 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 130 > 7.4504 > 5.26106 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.6944 0.3941 -2.4932 N 0 0 -1.2067 -0.3411 -1.3423 C 0 0 -1.4822 0.5796 -0.1508 C 0 0 -0.2546 1.3099 0.4113 C 0 0 0.4008 0.6284 1.6220 C 0 0 1.0593 -0.7258 1.3373 C 0 0 1 0 0 0 2.1704 -0.6548 0.3126 C 0 0 2.3023 -1.4456 -0.6125 O 0 0 3.0363 0.3600 0.5547 O 0 0 1.6544 -1.2671 2.5595 N 0 0 -0.5983 -0.2407 -3.2846 H 0 0 -1.3692 1.1038 -2.7753 H 0 0 -0.4975 -1.1276 -1.0760 H 0 0 -2.1406 -0.8369 -1.6301 H 0 0 -1.9740 0.0045 0.6430 H 0 0 -2.2120 1.3358 -0.4703 H 0 0 -0.5925 2.2966 0.7557 H 0 0 0.4898 1.5064 -0.3674 H 0 0 -0.3591 0.5049 2.4053 H 0 0 1.1440 1.3250 2.0332 H 0 0 0.3043 -1.4339 0.9824 H 0 0 3.7622 0.3854 -0.1046 H 0 0 0.9399 -1.3453 3.2823 H 0 0 1.9875 -2.2153 2.3878 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 131 > 7.55796 > 5.36862 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.6401 0.4860 -2.5322 N 0 0 -1.2891 -0.1161 -1.3730 C 0 0 -1.3995 0.8662 -0.2041 C 0 0 -0.0626 1.3670 0.3600 C 0 0 0.4412 0.6031 1.5940 C 0 0 0.8381 -0.8563 1.3465 C 0 0 1 0 0 0 1.9542 -1.0172 0.3375 C 0 0 1.9476 -1.8416 -0.5675 O 0 0 2.9905 -0.1745 0.5701 O 0 0 1.3075 -1.4717 2.5881 N 0 0 -1.1696 1.3017 -2.8368 H 0 0 -0.6566 -0.1730 -3.3094 H 0 0 -0.7399 -1.0139 -1.0820 H 0 0 -2.2963 -0.4370 -1.6621 H 0 0 -1.9720 1.7380 -0.5488 H 0 0 -1.9979 0.4109 0.5942 H 0 0 -0.2132 2.4071 0.6790 H 0 0 0.7134 1.4027 -0.4119 H 0 0 -0.3368 0.6413 2.3683 H 0 0 1.2970 1.1580 2.0017 H 0 0 -0.0320 -1.4185 0.9941 H 0 0 3.7157 -0.3002 -0.0783 H 0 0 1.4592 -2.4691 2.4404 H 0 0 0.5829 -1.3990 3.3013 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 132 > 7.55804 > 5.3687 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7695 1.9434 -1.3922 N 0 0 -0.7718 0.8833 -1.2902 C 0 0 -1.3096 -0.3007 -0.4843 C 0 0 -0.2831 -1.4315 -0.3494 C 0 0 0.3054 -1.6219 1.0580 C 0 0 1.3117 -0.5732 1.5554 C 0 0 1 0 0 0 2.4656 -0.3695 0.5934 C 0 0 2.7741 0.6780 0.0434 O 0 0 3.1604 -1.5259 0.4304 O 0 0 0.6866 0.7218 1.8080 N 0 0 -2.0347 2.2524 -0.4576 H 0 0 -2.6198 1.5726 -1.8152 H 0 0 -0.5007 0.5576 -2.3005 H 0 0 0.1315 1.2939 -0.8319 H 0 0 -2.1879 -0.6987 -1.0104 H 0 0 -1.6683 0.0242 0.4991 H 0 0 0.5171 -1.3336 -1.0918 H 0 0 -0.8007 -2.3683 -0.5970 H 0 0 -0.5154 -1.7126 1.7817 H 0 0 0.8090 -2.5983 1.0648 H 0 0 1.7399 -0.9167 2.5052 H 0 0 3.9188 -1.4115 -0.1812 H 0 0 1.3594 1.3492 2.2472 H 0 0 -0.0759 0.6102 2.4750 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 133 > 7.7535 > 5.56416 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0664 1.3117 -0.4997 N 0 0 -2.1530 0.1748 -0.4722 C 0 0 -1.0307 0.3735 -1.4922 C 0 0 -0.0288 -0.7854 -1.4987 C 0 0 1.2889 -0.5312 -0.7525 C 0 0 1.1702 -0.3846 0.7700 C 0 0 1 0 0 0 2.5110 -0.6566 1.4260 C 0 0 3.2897 0.1830 1.8549 O 0 0 2.7542 -1.9928 1.4712 O 0 0 0.7520 0.9625 1.1534 N 0 0 -3.7846 1.1850 0.2123 H 0 0 -2.5630 2.1618 -0.2491 H 0 0 -2.7150 -0.7348 -0.7109 H 0 0 -1.7555 0.0567 0.5391 H 0 0 -0.5167 1.3292 -1.3366 H 0 0 -1.4882 0.4323 -2.4892 H 0 0 0.2380 -0.9837 -2.5454 H 0 0 -0.4941 -1.7065 -1.1276 H 0 0 1.7887 0.3478 -1.1819 H 0 0 1.9527 -1.3759 -0.9814 H 0 0 0.4452 -1.0993 1.1760 H 0 0 3.6199 -2.1914 1.8875 H 0 0 1.4306 1.6478 0.8239 H 0 0 0.7251 1.0429 2.1689 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 134 > 7.78581 > 5.59647 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2601 1.6854 -2.0697 N 0 0 -2.0997 0.5822 -1.6185 C 0 0 -1.5205 -0.1071 -0.3806 C 0 0 -0.1748 -0.7916 -0.6526 C 0 0 0.3660 -1.5712 0.5571 C 0 0 1.3031 -0.8022 1.5019 C 0 0 1 0 0 0 2.6056 -0.4472 0.8098 C 0 0 3.4295 -1.2813 0.4530 O 0 0 2.7611 0.8796 0.5861 O 0 0 0.6842 0.3825 2.0893 N 0 0 -1.7148 2.1602 -2.8484 H 0 0 -1.1718 2.3757 -1.3252 H 0 0 -2.2134 -0.1417 -2.4326 H 0 0 -3.0976 0.9676 -1.3817 H 0 0 -2.2420 -0.8606 -0.0409 H 0 0 -1.4293 0.6233 0.4295 H 0 0 0.5666 -0.0688 -1.0086 H 0 0 -0.3255 -1.5078 -1.4711 H 0 0 0.9230 -2.4339 0.1667 H 0 0 -0.4697 -1.9900 1.1322 H 0 0 1.5723 -1.4636 2.3346 H 0 0 3.6029 1.0755 0.1222 H 0 0 1.3241 0.8050 2.7611 H 0 0 0.5300 1.0860 1.3683 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 135 > 7.84146 > 5.65212 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.3828 1.7169 -1.6395 N 0 0 -2.3578 0.6608 -1.4104 C 0 0 -1.7391 -0.7133 -1.1340 C 0 0 -0.9303 -0.8100 0.1664 C 0 0 0.5665 -0.5353 -0.0273 C 0 0 1.3892 -0.7666 1.2486 C 0 0 1 0 0 0 2.8682 -0.6875 0.9416 C 0 0 3.6329 -1.6416 0.9999 O 0 0 3.2557 0.5589 0.5722 O 0 0 1.0986 0.2101 2.2951 N 0 0 -0.8718 1.9079 -0.7796 H 0 0 -0.6917 1.4062 -2.3209 H 0 0 -2.9939 0.5854 -2.2994 H 0 0 -3.0120 0.9514 -0.5809 H 0 0 -1.1351 -1.0375 -1.9902 H 0 0 -2.5710 -1.4262 -1.0616 H 0 0 -1.0361 -1.8321 0.5522 H 0 0 -1.3584 -0.1438 0.9232 H 0 0 0.7242 0.4865 -0.3886 H 0 0 0.9499 -1.1950 -0.8169 H 0 0 1.1875 -1.7710 1.6397 H 0 0 4.2143 0.5971 0.3674 H 0 0 0.1171 0.1516 2.5614 H 0 0 1.6297 -0.0197 3.1347 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 136 > 7.8843 > 5.69496 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8016 0.1121 -2.3027 N 0 0 -1.9299 0.5567 -1.4960 C 0 0 -1.8935 0.0651 -0.0458 C 0 0 -1.0316 0.8920 0.9156 C 0 0 0.4874 0.8473 0.7199 C 0 0 1.1133 -0.5551 0.7436 C 0 0 1 0 0 0 2.6120 -0.4864 0.5244 C 0 0 3.3005 0.5220 0.5877 O 0 0 3.1138 -1.7171 0.2404 O 0 0 0.8887 -1.2138 2.0271 N 0 0 -0.6938 -0.8977 -2.2174 H 0 0 0.0645 0.5197 -1.9609 H 0 0 -2.8398 0.1707 -1.9695 H 0 0 -1.9982 1.6493 -1.5307 H 0 0 -2.9232 0.1141 0.3339 H 0 0 -1.6191 -0.9952 -0.0025 H 0 0 -1.2598 0.5633 1.9377 H 0 0 -1.3536 1.9400 0.8649 H 0 0 0.7537 1.3574 -0.2125 H 0 0 0.9417 1.4608 1.5111 H 0 0 0.6890 -1.1580 -0.0657 H 0 0 4.0836 -1.6900 0.0956 H 0 0 1.3079 -0.6695 2.7799 H 0 0 1.3439 -2.1255 2.0358 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 137 > 8.01035 > 5.82101 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9893 -0.6268 -1.5561 N 0 0 -1.1671 0.5599 -1.7561 C 0 0 -1.3029 1.5566 -0.6059 C 0 0 -0.8386 1.0744 0.7753 C 0 0 0.6681 0.7979 0.8779 C 0 0 1.0781 -0.6685 0.6809 C 0 0 1 0 0 0 2.5828 -0.7726 0.5599 C 0 0 3.1691 -1.0429 -0.4802 O 0 0 3.2194 -0.5003 1.7263 O 0 0 0.6578 -1.5234 1.7896 N 0 0 -1.8636 -1.2607 -2.3442 H 0 0 -1.6739 -1.1348 -0.7316 H 0 0 -0.1210 0.2746 -1.9023 H 0 0 -1.4915 1.0489 -2.6815 H 0 0 -0.7459 2.4652 -0.8679 H 0 0 -2.3545 1.8621 -0.5252 H 0 0 -1.0710 1.8830 1.4813 H 0 0 -1.4330 0.2164 1.1038 H 0 0 1.0023 1.1205 1.8743 H 0 0 1.2130 1.4375 0.1715 H 0 0 0.6527 -1.0701 -0.2427 H 0 0 4.1941 -0.5561 1.6315 H 0 0 0.9067 -2.4915 1.5886 H 0 0 -0.3568 -1.5074 1.8772 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 138 > 8.37234 > 6.183 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8911 -0.6033 -1.9005 N 0 0 -0.5462 -0.0736 -1.6996 C 0 0 -0.5436 1.1174 -0.7383 C 0 0 -0.9399 0.7711 0.7015 C 0 0 0.2244 0.6182 1.6938 C 0 0 1.1269 -0.6018 1.4575 C 0 0 1 0 0 0 2.2148 -0.3349 0.4369 C 0 0 2.7886 0.7307 0.2629 O 0 0 2.5147 -1.4671 -0.2512 O 0 0 1.8393 -0.9352 2.6920 N 0 0 -1.8612 -1.3458 -2.5979 H 0 0 -2.4930 0.1248 -2.2832 H 0 0 0.0958 -0.8757 -1.3295 H 0 0 -0.1456 0.2468 -2.6677 H 0 0 -1.2524 1.8646 -1.1205 H 0 0 0.4363 1.6062 -0.7593 H 0 0 -1.5621 1.5951 1.0760 H 0 0 -1.5738 -0.1222 0.7391 H 0 0 -0.2349 0.5341 2.6887 H 0 0 0.8107 1.5458 1.7105 H 0 0 0.5182 -1.4568 1.1427 H 0 0 3.2304 -1.3167 -0.9049 H 0 0 2.3704 -1.7954 2.5586 H 0 0 1.1673 -1.1333 3.4325 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 139 > 8.41946 > 6.23012 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0218 1.7633 -0.8468 N 0 0 -1.1729 0.6994 -1.8272 C 0 0 -0.2548 -0.4977 -1.5644 C 0 0 -0.6333 -1.3568 -0.3525 C 0 0 -0.2752 -0.8239 1.0429 C 0 0 1.2180 -0.9137 1.3941 C 0 0 1 0 0 0 2.0676 0.1513 0.7378 C 0 0 3.0437 -0.0856 0.0377 O 0 0 1.6445 1.4063 1.0278 O 0 0 1.4089 -0.7556 2.8378 N 0 0 -0.0563 2.0892 -0.8385 H 0 0 -1.5927 2.5619 -1.1201 H 0 0 -0.9444 1.1067 -2.8188 H 0 0 -2.2181 0.3722 -1.8476 H 0 0 0.7890 -0.1768 -1.5175 H 0 0 -0.3218 -1.1454 -2.4490 H 0 0 -0.1641 -2.3419 -0.4726 H 0 0 -1.7154 -1.5384 -0.3829 H 0 0 -0.8302 -1.4491 1.7567 H 0 0 -0.6583 0.1911 1.1831 H 0 0 1.6087 -1.8946 1.0996 H 0 0 2.2078 2.0883 0.6040 H 0 0 0.8736 -1.4672 3.3340 H 0 0 2.3865 -0.9234 3.0742 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 140 > 8.58355 > 6.39421 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0399 0.2629 -2.7322 N 0 0 -1.2585 0.1084 -1.2979 C 0 0 -0.5851 1.2370 -0.5153 C 0 0 -0.7467 1.0740 0.9989 C 0 0 0.4951 0.5676 1.7495 C 0 0 0.9102 -0.8756 1.4262 C 0 0 1 0 0 0 1.7232 -1.0280 0.1562 C 0 0 1.5626 -1.9304 -0.6559 O 0 0 2.6981 -0.0932 0.0428 O 0 0 1.7580 -1.4064 2.4958 N 0 0 -0.0391 0.2639 -2.9262 H 0 0 -1.3836 1.1741 -3.0338 H 0 0 -2.3370 0.1124 -1.1050 H 0 0 -0.8837 -0.8692 -0.9856 H 0 0 -1.0608 2.1824 -0.8095 H 0 0 0.4718 1.3329 -0.7868 H 0 0 -1.6076 0.4365 1.2342 H 0 0 -0.9829 2.0626 1.4147 H 0 0 1.3236 1.2683 1.5885 H 0 0 0.2515 0.6344 2.8191 H 0 0 0.0151 -1.5023 1.3410 H 0 0 3.2334 -0.2208 -0.7692 H 0 0 1.2596 -1.3585 3.3838 H 0 0 1.9396 -2.3961 2.3296 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 141 > 9.26956 > 7.08022 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6761 1.8021 -0.6232 N 0 0 -1.5215 0.8201 -1.6872 C 0 0 -0.4056 -0.1943 -1.4138 C 0 0 -0.6571 -1.1112 -0.2091 C 0 0 -0.0693 -0.6188 1.1236 C 0 0 1.3736 -1.0847 1.3716 C 0 0 1 0 0 0 2.3733 -0.4251 0.4499 C 0 0 3.0186 -1.0227 -0.4016 O 0 0 2.4663 0.9126 0.6556 O 0 0 1.7808 -0.7741 2.7433 N 0 0 -2.0047 1.3413 0.2241 H 0 0 -2.4060 2.4655 -0.8806 H 0 0 -2.4727 0.2988 -1.8432 H 0 0 -1.2908 1.3510 -2.6174 H 0 0 -0.3288 -0.8303 -2.3053 H 0 0 0.5532 0.3255 -1.3291 H 0 0 -0.2491 -2.1054 -0.4304 H 0 0 -1.7385 -1.2525 -0.0880 H 0 0 -0.1432 0.4708 1.2035 H 0 0 -0.7010 -1.0305 1.9227 H 0 0 1.4444 -2.1698 1.2332 H 0 0 3.1092 1.3317 0.0447 H 0 0 2.6975 -1.1804 2.9283 H 0 0 1.1384 -1.2165 3.3996 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 142 > 9.28674 > 7.0974 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0584 1.7219 -1.3483 N 0 0 -0.9332 0.7944 -1.3137 C 0 0 -1.3493 -0.5178 -0.6468 C 0 0 -0.1962 -1.5238 -0.5661 C 0 0 0.4226 -1.7252 0.8279 C 0 0 1.2264 -0.5684 1.4442 C 0 0 1 0 0 0 2.3645 -0.1079 0.5520 C 0 0 2.9528 -0.8232 -0.2491 O 0 0 2.7301 1.1770 0.7891 O 0 0 0.3722 0.5633 1.7931 N 0 0 -2.3558 1.9355 -0.3971 H 0 0 -1.7558 2.6048 -1.7577 H 0 0 -0.0974 1.2607 -0.7854 H 0 0 -0.6039 0.6011 -2.3405 H 0 0 -2.1493 -0.9647 -1.2528 H 0 0 -1.7847 -0.3410 0.3433 H 0 0 0.5794 -1.2900 -1.3035 H 0 0 -0.5985 -2.5011 -0.8661 H 0 0 1.0926 -2.5933 0.7565 H 0 0 -0.3705 -2.0252 1.5260 H 0 0 1.6909 -0.9340 2.3685 H 0 0 3.4887 1.4492 0.2300 H 0 0 -0.3663 0.2542 2.4238 H 0 0 0.9143 1.2563 2.3077 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 143 > 9.41855 > 7.22921 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2883 1.7974 -0.6650 N 0 0 -0.9937 1.1622 -0.8841 C 0 0 -1.1573 -0.3559 -0.9738 C 0 0 0.1796 -1.0756 -1.1825 C 0 0 0.7224 -1.8439 0.0348 C 0 0 1.2304 -1.0341 1.2393 C 0 0 1 0 0 0 2.3250 -0.0522 0.8634 C 0 0 3.0960 -0.1958 -0.0770 O 0 0 2.4235 0.9814 1.7370 O 0 0 0.1459 -0.3367 1.9241 N 0 0 -2.1586 2.8034 -0.5665 H 0 0 -2.6843 1.4730 0.2164 H 0 0 -0.3132 1.4404 -0.0749 H 0 0 -0.5663 1.5455 -1.8172 H 0 0 -1.6828 -0.7518 -0.0972 H 0 0 -1.8011 -0.5756 -1.8364 H 0 0 0.0238 -1.8235 -1.9720 H 0 0 0.9370 -0.3894 -1.5768 H 0 0 1.5567 -2.4623 -0.3244 H 0 0 -0.0430 -2.5545 0.3746 H 0 0 1.6808 -1.7360 1.9523 H 0 0 3.1578 1.5880 1.5025 H 0 0 -0.5673 -1.0068 2.2088 H 0 0 0.4979 0.0858 2.7824 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 144 > 9.41991 > 7.23057 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1327 1.4873 -0.2063 N 0 0 -0.7079 1.4997 -0.5200 C 0 0 -0.3332 0.3979 -1.5136 C 0 0 -0.5495 -1.0350 -1.0128 C 0 0 0.6889 -1.7414 -0.4327 C 0 0 1.2333 -1.2667 0.9243 C 0 0 1 0 0 0 2.1028 -0.0275 0.8297 C 0 0 2.7206 0.3198 -0.1682 O 0 0 2.2012 0.6282 2.0143 O 0 0 0.1610 -1.0613 1.8951 N 0 0 -2.3530 2.2787 0.3967 H 0 0 -2.6733 1.6185 -1.0602 H 0 0 -0.4530 2.4723 -0.9558 H 0 0 -0.1403 1.4052 0.4072 H 0 0 0.7031 0.5336 -1.8415 H 0 0 -0.9458 0.5379 -2.4150 H 0 0 -1.3908 -1.0954 -0.3143 H 0 0 -0.8552 -1.6310 -1.8841 H 0 0 1.4898 -1.7229 -1.1828 H 0 0 0.4161 -2.8003 -0.3192 H 0 0 1.8956 -2.0535 1.3086 H 0 0 2.7949 1.4065 1.9514 H 0 0 0.5617 -0.8834 2.8153 H 0 0 -0.3882 -1.9153 1.9841 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 145 > 9.49268 > 7.30334 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7731 1.8019 -0.1434 N 0 0 -0.5077 1.3892 -0.7409 C 0 0 -0.5972 -0.0084 -1.3575 C 0 0 -0.8803 -1.1434 -0.3661 C 0 0 0.3485 -1.9223 0.1364 C 0 0 1.3164 -1.2183 1.1012 C 0 0 1 0 0 0 2.3017 -0.2968 0.4081 C 0 0 2.6617 -0.4054 -0.7568 O 0 0 2.8247 0.6306 1.2504 O 0 0 0.6022 -0.4986 2.1532 N 0 0 -2.5038 1.8030 -0.8538 H 0 0 -1.6935 2.7627 0.1870 H 0 0 -0.2394 2.1064 -1.5247 H 0 0 0.2747 1.4366 0.0184 H 0 0 0.3145 -0.2195 -1.9266 H 0 0 -1.4082 0.0041 -2.0988 H 0 0 -1.4908 -0.8004 0.4759 H 0 0 -1.5053 -1.8761 -0.8954 H 0 0 0.9006 -2.3083 -0.7300 H 0 0 -0.0394 -2.8093 0.6574 H 0 0 1.9327 -1.9932 1.5756 H 0 0 3.4878 1.1974 0.8018 H 0 0 1.2664 -0.1614 2.8491 H 0 0 -0.0221 -1.1387 2.6425 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 146 > 9.49272 > 7.30338 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0869 -0.5065 -1.2657 N 0 0 -1.7648 0.0934 -1.4081 C 0 0 -1.4507 0.9746 -0.1980 C 0 0 -0.0598 1.6119 -0.2785 C 0 0 1.0284 0.9394 0.5704 C 0 0 1.4347 -0.4731 0.1294 C 0 0 1 0 0 0 2.8132 -0.8262 0.6474 C 0 0 3.7486 -1.1704 -0.0628 O 0 0 2.8933 -0.7331 1.9985 O 0 0 0.5134 -1.5005 0.6039 N 0 0 -3.3072 -1.0414 -2.1047 H 0 0 -3.7917 0.2268 -1.2012 H 0 0 -1.7403 0.6938 -2.3244 H 0 0 -1.0249 -0.7029 -1.5198 H 0 0 -1.5688 0.4170 0.7385 H 0 0 -2.1928 1.7839 -0.1671 H 0 0 0.2751 1.6898 -1.3198 H 0 0 -0.1485 2.6437 0.0871 H 0 0 1.9149 1.5875 0.5315 H 0 0 0.7167 0.9376 1.6237 H 0 0 1.4815 -0.5117 -0.9651 H 0 0 3.7867 -0.9686 2.3278 H 0 0 0.4858 -1.5043 1.6226 H 0 0 0.8381 -2.4223 0.3155 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 147 > 9.58677 > 7.39743 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1738 -0.6186 -0.5788 N 0 0 -1.5779 0.2251 -1.6062 C 0 0 -1.0013 1.5227 -1.0385 C 0 0 0.3694 1.4053 -0.3580 C 0 0 0.3878 0.6235 0.9628 C 0 0 0.9218 -0.8090 0.8176 C 0 0 1 0 0 0 2.3977 -0.8418 0.4795 C 0 0 2.8530 -1.2980 -0.5613 O 0 0 3.1672 -0.2983 1.4553 O 0 0 0.7496 -1.5649 2.0587 N 0 0 -2.6081 -1.4301 -1.0162 H 0 0 -2.9220 -0.1115 -0.1082 H 0 0 -2.3569 0.4746 -2.3357 H 0 0 -0.8021 -0.3344 -2.1395 H 0 0 -1.7184 1.9914 -0.3525 H 0 0 -0.8866 2.2242 -1.8754 H 0 0 1.0998 1.0045 -1.0698 H 0 0 0.6978 2.4298 -0.1373 H 0 0 -0.6140 0.6201 1.4093 H 0 0 1.0256 1.1725 1.6689 H 0 0 0.3932 -1.3415 0.0216 H 0 0 4.1200 -0.3206 1.2233 H 0 0 -0.2412 -1.6032 2.2964 H 0 0 1.1992 -1.0689 2.8281 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 148 > 9.6106 > 7.42126 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.3400 1.6897 -1.9629 N 0 0 -1.2123 0.9107 -0.7356 C 0 0 -0.9831 -0.5633 -1.0676 C 0 0 -0.8601 -1.4512 0.1752 C 0 0 0.5718 -1.8268 0.5939 C 0 0 1.4589 -0.7504 1.2394 C 0 0 1 0 0 0 2.0487 0.2306 0.2443 C 0 0 2.3115 -0.0347 -0.9216 O 0 0 2.3401 1.4323 0.8030 O 0 0 0.7667 -0.0505 2.3199 N 0 0 -2.1332 1.3494 -2.5050 H 0 0 -1.5500 2.6588 -1.7274 H 0 0 -0.3860 1.3177 -0.1508 H 0 0 -2.1253 1.0248 -0.1408 H 0 0 -0.1138 -0.6898 -1.7223 H 0 0 -1.8494 -0.9160 -1.6443 H 0 0 -1.3621 -2.3993 -0.0634 H 0 0 -1.4213 -1.0321 1.0177 H 0 0 0.4780 -2.6454 1.3217 H 0 0 1.0892 -2.2615 -0.2710 H 0 0 2.3237 -1.2613 1.6820 H 0 0 2.7529 2.0440 0.1569 H 0 0 0.0017 0.5081 1.9463 H 0 0 1.4055 0.6052 2.7684 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 149 > 9.71199 > 7.52265 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8109 1.8382 -1.6726 N 0 0 -1.0958 1.2543 -0.3658 C 0 0 -1.3759 -0.2480 -0.4649 C 0 0 -0.1703 -1.0842 -0.9123 C 0 0 0.5091 -1.9178 0.1882 C 0 0 1.2910 -1.1751 1.2843 C 0 0 1 0 0 0 2.3721 -0.2718 0.7193 C 0 0 2.9627 -0.4710 -0.3348 O 0 0 2.6857 0.7550 1.5488 O 0 0 0.4072 -0.4130 2.1618 N 0 0 -0.6999 2.8465 -1.5753 H 0 0 -1.6072 1.6964 -2.2927 H 0 0 -0.2517 1.4512 0.3000 H 0 0 -1.9727 1.7545 0.0599 H 0 0 -1.7684 -0.6144 0.4902 H 0 0 -2.1878 -0.3963 -1.1901 H 0 0 0.5693 -0.4721 -1.4383 H 0 0 -0.5364 -1.8028 -1.6584 H 0 0 1.2095 -2.5992 -0.3146 H 0 0 -0.2433 -2.5662 0.6569 H 0 0 1.8074 -1.9234 1.8984 H 0 0 3.4089 1.3092 1.1853 H 0 0 0.9419 -0.0358 2.9434 H 0 0 -0.2913 -1.0340 2.5684 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 150 > 9.93076 > 7.74142 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1790 1.2356 -2.3039 N 0 0 -1.3398 1.0306 -0.8675 C 0 0 -1.5059 -0.4462 -0.4941 C 0 0 -0.2405 -1.2922 -0.6831 C 0 0 0.4620 -1.7311 0.6140 C 0 0 1.1984 -0.6581 1.4340 C 0 0 1 0 0 0 2.2634 0.0631 0.6278 C 0 0 2.8671 -0.4235 -0.3200 O 0 0 2.5473 1.2957 1.1189 O 0 0 0.2755 0.3092 2.0205 N 0 0 -1.9570 0.8029 -2.8003 H 0 0 -0.3389 0.7629 -2.6326 H 0 0 -2.2300 1.5809 -0.5438 H 0 0 -0.4846 1.4732 -0.3491 H 0 0 -1.8722 -0.5242 0.5357 H 0 0 -2.3044 -0.8701 -1.1181 H 0 0 0.4739 -0.8068 -1.3545 H 0 0 -0.5436 -2.2149 -1.1966 H 0 0 -0.2663 -2.2426 1.2573 H 0 0 1.1972 -2.4988 0.3357 H 0 0 1.7243 -1.1615 2.2548 H 0 0 3.2612 1.7355 0.6098 H 0 0 0.7829 0.9287 2.6512 H 0 0 -0.4130 -0.1775 2.5932 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 151 > 10.59829 > 8.40895 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3711 0.9941 0.0068 N 0 0 -1.9934 0.4483 -1.2902 C 0 0 -0.4775 0.3758 -1.4913 C 0 0 0.2004 -0.9145 -1.0158 C 0 0 0.1565 -1.2740 0.4742 C 0 0 1.0604 -0.4844 1.4331 C 0 0 1 0 0 0 2.5248 -0.6658 1.0904 C 0 0 3.1662 -1.6715 1.3697 O 0 0 3.0453 0.3690 0.3870 O 0 0 0.7496 0.9342 1.5590 N 0 0 -2.1046 0.3565 0.7523 H 0 0 -3.3864 1.0710 0.0562 H 0 0 -2.4531 -0.5355 -1.4333 H 0 0 -2.4108 1.1115 -2.0565 H 0 0 0.0118 1.2617 -1.0773 H 0 0 -0.2973 0.4367 -2.5737 H 0 0 -0.2651 -1.7456 -1.5632 H 0 0 1.2441 -0.8980 -1.3520 H 0 0 -0.8753 -1.2598 0.8375 H 0 0 0.4622 -2.3279 0.5453 H 0 0 0.9358 -0.9084 2.4375 H 0 0 3.9854 0.2154 0.1531 H 0 0 1.0039 1.4298 0.7078 H 0 0 -0.2538 1.0604 1.6795 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 25 > 152 > 11.52088 > 9.33154 > BEST > 152 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1080 1.0687 -2.4637 N 0 0 -2.0192 0.1926 -2.0477 C 0 0 -1.4129 0.6864 -0.7352 C 0 0 -0.2723 -0.2256 -0.2755 C 0 0 0.3390 0.2686 1.0402 C 0 0 1.4212 -0.6723 1.5836 C 0 0 3 0 0 0 2.6679 -0.6474 0.7170 C 0 0 3.5669 0.1800 0.8030 O 0 0 2.6748 -1.6437 -0.2066 O 0 0 1.8350 -0.2478 2.9241 N 0 0 -3.4670 0.7569 -3.3651 H 0 0 -2.7529 2.0129 -2.6088 H 0 0 -2.4068 -0.8243 -1.9247 H 0 0 -1.2550 0.1661 -2.8322 H 0 0 -1.0341 1.7086 -0.8610 H 0 0 -2.1881 0.7225 0.0407 H 0 0 0.4959 -0.2589 -1.0563 H 0 0 -0.6496 -1.2469 -0.1446 H 0 0 0.7529 1.2740 0.8869 H 0 0 -0.4637 0.3645 1.7834 H 0 0 1.0477 -1.6985 1.6672 H 0 0 1.8950 -2.2383 -0.1912 H 0 0 2.1376 0.7259 2.8990 H 0 0 1.0307 -0.2712 3.5503 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 1 > 0 > -1.83492 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2877 1.2261 -1.0204 N 0 0 -2.5803 0.3362 -1.9330 C 0 0 -1.0639 0.4118 -1.7458 C 0 0 -0.6033 -0.0703 -0.3659 C 0 0 0.9253 -0.0398 -0.2519 C 0 0 1.4362 -0.5748 1.0922 C 0 0 3 0 0 0 2.9549 -0.6065 1.1010 C 0 0 3.6783 0.1951 1.6780 O 0 0 3.4450 -1.6443 0.3721 O 0 0 0.9922 0.2694 2.2018 N 0 0 -4.2857 1.1967 -1.2245 H 0 0 -2.9907 2.1879 -1.1799 H 0 0 -2.8296 0.6116 -2.9637 H 0 0 -2.9261 -0.6911 -1.7758 H 0 0 -0.7204 1.4408 -1.9114 H 0 0 -0.5909 -0.2057 -2.5195 H 0 0 -1.0457 0.5612 0.4124 H 0 0 -0.9613 -1.0933 -0.1983 H 0 0 1.3541 -0.6371 -1.0668 H 0 0 1.2858 0.9858 -0.4096 H 0 0 1.0655 -1.5899 1.2738 H 0 0 2.7676 -2.2214 -0.0407 H 0 0 1.3827 -0.0753 3.0778 H 0 0 1.3419 1.2190 2.0800 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 2 > 0.32433 > -1.51059 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4102 -0.0881 -2.5290 N 0 0 -1.5118 0.7827 -1.7802 C 0 0 -1.0083 0.0722 -0.5238 C 0 0 -0.0712 0.9770 0.2808 C 0 0 0.3928 0.3511 1.6024 C 0 0 1.2855 -0.8876 1.4561 C 0 0 3 0 0 0 2.6349 -0.5242 0.8619 C 0 0 3.5854 -0.0815 1.4948 O 0 0 2.6770 -0.7185 -0.4818 O 0 0 1.5510 -1.4516 2.7831 N 0 0 -1.9128 -0.9303 -2.8156 H 0 0 -2.6968 0.3803 -3.3876 H 0 0 -2.0483 1.6975 -1.5070 H 0 0 -0.6677 1.0679 -2.4178 H 0 0 -1.8601 -0.2201 0.1029 H 0 0 -0.4883 -0.8481 -0.8120 H 0 0 0.7937 1.2600 -0.3297 H 0 0 -0.5992 1.9096 0.5174 H 0 0 0.9310 1.1246 2.1672 H 0 0 -0.4965 0.0979 2.1948 H 0 0 0.8052 -1.6687 0.8596 H 0 0 1.8541 -1.0680 -0.8840 H 0 0 2.0841 -2.3154 2.6869 H 0 0 0.6705 -1.7107 3.2266 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 3 > 0.36952 > -1.4654 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8976 1.3245 -2.4128 N 0 0 -1.9213 0.3352 -1.9698 C 0 0 -1.2379 0.7788 -0.6767 C 0 0 -0.2133 -0.2577 -0.2087 C 0 0 0.4729 0.1858 1.0894 C 0 0 1.4824 -0.8537 1.5980 C 0 0 3 0 0 0 2.7058 -0.9559 0.7052 C 0 0 3.1036 -0.0766 -0.0479 O 0 0 3.3460 -2.1464 0.8494 O 0 0 1.9754 -0.4624 2.9165 N 0 0 -2.4356 2.2234 -2.5467 H 0 0 -3.5894 1.4735 -1.6790 H 0 0 -1.1783 0.1907 -2.7615 H 0 0 -2.4301 -0.6233 -1.8207 H 0 0 -0.7367 1.7424 -0.8330 H 0 0 -1.9899 0.9294 0.1082 H 0 0 -0.7142 -1.2199 -0.0471 H 0 0 0.5327 -0.4106 -0.9970 H 0 0 -0.2999 0.3465 1.8528 H 0 0 0.9650 1.1539 0.9289 H 0 0 0.9882 -1.8305 1.6550 H 0 0 2.9400 -2.7612 1.4970 H 0 0 2.5682 -1.2006 3.2948 H 0 0 1.1922 -0.3714 3.5626 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 4 > 0.66939 > -1.16553 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6539 0.9433 -2.7946 N 0 0 -2.4397 0.7554 -1.5811 C 0 0 -1.6103 0.9623 -0.3121 C 0 0 -0.5115 -0.0887 -0.1213 C 0 0 0.2157 0.1080 1.2152 C 0 0 1.2824 -0.9649 1.4637 C 0 0 3 0 0 0 2.4286 -0.8569 0.4778 C 0 0 2.5752 -1.6194 -0.4703 O 0 0 3.2591 0.1895 0.7155 O 0 0 1.8365 -0.8321 2.8112 N 0 0 -0.9344 0.2247 -2.8566 H 0 0 -2.2539 0.8103 -3.6079 H 0 0 -2.8845 -0.2459 -1.5831 H 0 0 -3.2635 1.4775 -1.5864 H 0 0 -1.1642 1.9649 -0.3207 H 0 0 -2.2905 0.9296 0.5483 H 0 0 0.2095 -0.0243 -0.9432 H 0 0 -0.9546 -1.0913 -0.1526 H 0 0 0.6659 1.1090 1.2347 H 0 0 -0.5252 0.0772 2.0249 H 0 0 0.8436 -1.9651 1.3712 H 0 0 3.0247 0.7196 1.5072 H 0 0 1.0881 -0.9139 3.4984 H 0 0 2.4757 -1.6047 2.9958 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 5 > 1.24621 > -0.58871 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8547 1.2048 -2.3719 N 0 0 -1.8729 0.2354 -1.9003 C 0 0 -1.1984 0.7406 -0.6260 C 0 0 -0.1693 -0.2676 -0.1077 C 0 0 0.5125 0.2404 1.1679 C 0 0 1.4869 -0.7814 1.7649 C 0 0 3 0 0 0 2.7039 -0.9600 0.8815 C 0 0 3.6766 -0.2197 0.8422 O 0 0 2.5675 -2.0589 0.0956 O 0 0 1.9732 -0.3020 3.0597 N 0 0 -2.3919 2.0885 -2.5810 H 0 0 -3.2572 0.8785 -3.2494 H 0 0 -1.1255 0.0656 -2.6831 H 0 0 -2.3768 -0.7177 -1.7074 H 0 0 -1.9554 0.9210 0.1477 H 0 0 -0.7022 1.6995 -0.8221 H 0 0 0.5800 -0.4479 -0.8869 H 0 0 -0.6646 -1.2246 0.0966 H 0 0 -0.2639 0.4772 1.9074 H 0 0 1.0365 1.1792 0.9445 H 0 0 0.9947 -1.7482 1.9197 H 0 0 3.3413 -2.1829 -0.4944 H 0 0 1.1850 -0.1626 3.6909 H 0 0 2.5578 -1.0171 3.4916 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 6 > 1.60485 > -0.23007 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0848 1.0768 -2.4013 N 0 0 -2.0749 0.1430 -1.9172 C 0 0 -1.3523 0.7252 -0.7035 C 0 0 -0.2933 -0.2447 -0.1724 C 0 0 0.4369 0.3402 1.0421 C 0 0 1.4441 -0.6393 1.6555 C 0 0 3 0 0 0 2.6247 -0.8614 0.7335 C 0 0 3.5889 -0.1190 0.6112 O 0 0 2.4648 -2.0046 0.0183 O 0 0 1.9800 -0.0827 2.8988 N 0 0 -2.6395 1.9501 -2.6802 H 0 0 -3.5207 0.6976 -3.2409 H 0 0 -1.3595 -0.0661 -2.7201 H 0 0 -2.5612 -0.8011 -1.6492 H 0 0 -2.0779 0.9448 0.0899 H 0 0 -0.8736 1.6746 -0.9751 H 0 0 0.4244 -0.4646 -0.9710 H 0 0 -0.7709 -1.1916 0.1070 H 0 0 -0.3100 0.6147 1.7988 H 0 0 0.9432 1.2677 0.7431 H 0 0 0.9670 -1.5985 1.8865 H 0 0 3.2146 -2.1578 -0.5955 H 0 0 1.2178 0.0885 3.5537 H 0 0 2.5882 -0.7680 3.3461 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 7 > 1.60485 > -0.23007 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9525 1.3441 -2.3837 N 0 0 -1.7435 0.5804 -2.0987 C 0 0 -1.4088 0.6533 -0.6099 C 0 0 -0.1460 -0.1497 -0.2866 C 0 0 0.1935 -0.0737 1.2064 C 0 0 1.4044 -0.9353 1.5824 C 0 0 3 0 0 0 2.6827 -0.3682 1.0014 C 0 0 3.3314 0.5593 1.4647 O 0 0 3.0159 -1.0158 -0.1447 O 0 0 1.5712 -0.9447 3.0367 N 0 0 -2.8085 2.3214 -2.1326 H 0 0 -3.1324 1.3304 -3.3867 H 0 0 -0.9143 0.9785 -2.6938 H 0 0 -1.9003 -0.4611 -2.3994 H 0 0 -2.2498 0.2652 -0.0214 H 0 0 -1.2617 1.6992 -0.3121 H 0 0 0.6884 0.2395 -0.8811 H 0 0 -0.2931 -1.1969 -0.5771 H 0 0 -0.6815 -0.4067 1.7801 H 0 0 0.3737 0.9744 1.4799 H 0 0 1.2691 -1.9693 1.2455 H 0 0 3.8355 -0.6528 -0.5429 H 0 0 0.7294 -1.3163 3.4753 H 0 0 2.3264 -1.5811 3.2902 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 8 > 1.60503 > -0.22989 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0203 1.8457 -2.2353 N 0 0 -1.9674 0.9290 -1.6125 C 0 0 -1.2805 -0.3313 -1.0833 C 0 0 -0.2818 -0.0442 0.0438 C 0 0 0.3303 -1.3459 0.5816 C 0 0 1.3572 -1.1499 1.7068 C 0 0 3 0 0 0 2.5605 -0.3481 1.2511 C 0 0 2.9029 0.7473 1.6730 O 0 0 3.2491 -1.0251 0.2952 O 0 0 0.7654 -0.4732 2.8600 N 0 0 -0.5539 1.3809 -3.0132 H 0 0 -1.5260 2.6352 -2.6346 H 0 0 -2.7244 0.6430 -2.3511 H 0 0 -2.4847 1.4443 -0.7961 H 0 0 -0.7712 -0.8489 -1.9060 H 0 0 -2.0543 -1.0152 -0.7127 H 0 0 -0.7959 0.4908 0.8506 H 0 0 0.5146 0.6110 -0.3262 H 0 0 0.8047 -1.8827 -0.2499 H 0 0 -0.4764 -1.9954 0.9462 H 0 0 1.7208 -2.1286 2.0420 H 0 0 4.0363 -0.5250 -0.0088 H 0 0 -0.0385 -1.0043 3.1924 H 0 0 1.4343 -0.4583 3.6292 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 9 > 1.774 > -0.06092 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5517 1.8348 -2.0679 N 0 0 -2.3392 0.8263 -1.3694 C 0 0 -1.4932 -0.3832 -0.9671 C 0 0 -0.3924 -0.0389 0.0429 C 0 0 0.3792 -1.2973 0.4661 C 0 0 1.5143 -1.0422 1.4687 C 0 0 3 0 0 0 2.5906 -0.1400 0.8982 C 0 0 2.8941 0.9723 1.3053 O 0 0 3.2133 -0.7447 -0.1472 O 0 0 1.0140 -0.4363 2.7018 N 0 0 -1.1465 1.4301 -2.9110 H 0 0 -2.1643 2.5881 -2.3773 H 0 0 -3.1534 0.4944 -2.0229 H 0 0 -2.7952 1.2762 -0.4810 H 0 0 -1.0464 -0.8367 -1.8610 H 0 0 -2.1586 -1.1384 -0.5306 H 0 0 -0.8466 0.4361 0.9201 H 0 0 0.3004 0.6862 -0.3985 H 0 0 0.7913 -1.7770 -0.4309 H 0 0 -0.3253 -2.0173 0.9032 H 0 0 1.9884 -1.9955 1.7317 H 0 0 3.9193 -0.1791 -0.5266 H 0 0 0.2976 -1.0351 3.1105 H 0 0 1.7663 -0.3839 3.3878 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 10 > 1.77424 > -0.06068 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0085 1.0925 -2.3077 N 0 0 -2.0602 1.2170 -1.2062 C 0 0 -1.2233 -0.0530 -1.0553 C 0 0 -0.2264 0.0753 0.1001 C 0 0 0.6117 -1.2017 0.2522 C 0 0 1.6525 -1.1501 1.3805 C 0 0 3 0 0 0 2.6879 -0.0662 1.1546 C 0 0 2.8724 0.9171 1.8576 O 0 0 3.4257 -0.3367 0.0460 O 0 0 1.0232 -0.9196 2.6800 N 0 0 -3.6129 0.2872 -2.1483 H 0 0 -2.5041 0.8957 -3.1715 H 0 0 -2.6136 1.4188 -0.2827 H 0 0 -1.4111 2.0793 -1.3926 H 0 0 -0.6788 -0.2517 -1.9870 H 0 0 -1.8814 -0.9126 -0.8761 H 0 0 -0.7750 0.2781 1.0272 H 0 0 0.4301 0.9337 -0.0839 H 0 0 1.1207 -1.4057 -0.6985 H 0 0 -0.0617 -2.0510 0.4284 H 0 0 2.1833 -2.1084 1.4299 H 0 0 4.1065 0.3510 -0.1147 H 0 0 0.3310 -1.6462 2.8584 H 0 0 1.7209 -1.0040 3.4185 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 11 > 1.79436 > -0.04056 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8304 1.2451 -2.4238 N 0 0 -1.7113 1.3876 -1.4988 C 0 0 -1.2740 0.0290 -0.9519 C 0 0 -0.0996 0.1755 0.0201 C 0 0 0.3378 -1.1895 0.5691 C 0 0 1.5221 -1.1338 1.5453 C 0 0 3 0 0 0 2.7768 -0.5868 0.8935 C 0 0 3.3590 0.4451 1.1958 O 0 0 3.2038 -1.4203 -0.0910 O 0 0 1.2151 -0.3088 2.7128 N 0 0 -3.6082 0.7868 -1.9502 H 0 0 -2.5646 0.6244 -3.1876 H 0 0 -2.0112 2.0484 -0.6783 H 0 0 -0.8791 1.8723 -2.0207 H 0 0 -0.9822 -0.6285 -1.7806 H 0 0 -2.1153 -0.4529 -0.4379 H 0 0 -0.3952 0.8356 0.8439 H 0 0 0.7388 0.6563 -0.4973 H 0 0 0.5960 -1.8430 -0.2740 H 0 0 -0.5161 -1.6613 1.0731 H 0 0 1.7493 -2.1463 1.9001 H 0 0 4.0201 -1.0873 -0.5210 H 0 0 0.3816 -0.6689 3.1761 H 0 0 1.9718 -0.3808 3.3921 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 12 > 1.79444 > -0.04048 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1585 1.3895 -2.4162 N 0 0 -2.6504 0.4597 -1.4146 C 0 0 -1.1769 0.7429 -1.1267 C 0 0 -0.6254 -0.2172 -0.0690 C 0 0 0.8517 0.0681 0.2228 C 0 0 1.4850 -0.9325 1.1995 C 0 0 3 0 0 0 2.9700 -0.6554 1.3305 C 0 0 3.5276 -0.1262 2.2812 O 0 0 3.6302 -1.0779 0.2202 O 0 0 0.8983 -0.8332 2.5354 N 0 0 -2.6348 1.2799 -3.2837 H 0 0 -4.1259 1.1551 -2.6350 H 0 0 -2.7756 -0.5670 -1.7757 H 0 0 -3.2406 0.5655 -0.4980 H 0 0 -1.0585 1.7768 -0.7785 H 0 0 -0.5922 0.6440 -2.0501 H 0 0 -0.7369 -1.2505 -0.4188 H 0 0 -1.2178 -0.1172 0.8475 H 0 0 0.9587 1.0898 0.6117 H 0 0 1.4080 0.0481 -0.7236 H 0 0 1.3580 -1.9609 0.8414 H 0 0 4.5937 -0.9050 0.2821 H 0 0 -0.0917 -1.0705 2.4976 H 0 0 1.3268 -1.5260 3.1488 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 13 > 1.86211 > 0.02719 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.3190 1.1399 -2.4555 N 0 0 -2.7726 0.5085 -1.2602 C 0 0 -1.2492 0.6233 -1.2484 C 0 0 -0.6552 -0.0271 0.0042 C 0 0 0.8726 0.0911 0.0196 C 0 0 1.5286 -0.6387 1.2001 C 0 0 3 0 0 0 3.0381 -0.5807 1.0682 C 0 0 3.7968 0.1192 1.7236 O 0 0 3.4614 -1.4298 0.0951 O 0 0 1.1739 -0.0283 2.4809 N 0 0 -2.9567 0.6737 -3.2863 H 0 0 -4.3298 1.0111 -2.4736 H 0 0 -3.0736 -0.5446 -1.2360 H 0 0 -3.1942 0.9965 -0.3749 H 0 0 -0.9560 1.6802 -1.2850 H 0 0 -0.8331 0.1415 -2.1423 H 0 0 -0.9412 -1.0853 0.0376 H 0 0 -1.0803 0.4542 0.8921 H 0 0 1.1591 1.1514 0.0289 H 0 0 1.2671 -0.3176 -0.9199 H 0 0 1.2267 -1.6923 1.2237 H 0 0 4.4365 -1.4065 -0.0091 H 0 0 0.1691 -0.1007 2.6326 H 0 0 1.6080 -0.5521 3.2405 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 14 > 1.86223 > 0.02731 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3179 1.6091 -1.0811 N 0 0 -1.3712 0.8742 -1.9114 C 0 0 -0.2511 0.2426 -1.0801 C 0 0 -0.7626 -0.8038 -0.0869 C 0 0 0.3398 -1.6593 0.5582 C 0 0 1.3282 -0.9560 1.5028 C 0 0 3 0 0 0 2.3606 -0.1003 0.7895 C 0 0 2.4791 1.1131 0.9033 O 0 0 3.1910 -0.8424 0.0101 O 0 0 0.6387 -0.1251 2.4890 N 0 0 -3.0028 2.0718 -1.6772 H 0 0 -1.8300 2.3486 -0.5773 H 0 0 -1.9068 0.0988 -2.4696 H 0 0 -0.9319 1.5601 -2.6442 H 0 0 0.4648 -0.2252 -1.7666 H 0 0 0.2830 1.0363 -0.5482 H 0 0 -1.4376 -1.4880 -0.6173 H 0 0 -1.3671 -0.3236 0.6910 H 0 0 0.8864 -2.1777 -0.2389 H 0 0 -0.1651 -2.4472 1.1342 H 0 0 1.8881 -1.7207 2.0563 H 0 0 3.0297 -1.8096 0.0253 H 0 0 1.3078 0.2174 3.1777 H 0 0 -0.0340 -0.6924 3.0034 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 15 > 1.92169 > 0.08677 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 -3.1926 1.2590 -2.4314 N 0 0 -2.6893 0.4779 -1.3076 C 0 0 -1.1747 0.6369 -1.1868 C 0 0 -0.6237 -0.1837 -0.0177 C 0 0 0.8957 -0.0252 0.1047 C 0 0 1.4997 -0.8848 1.2229 C 0 0 1 0 0 0 3.0099 -0.7499 1.2329 C 0 0 3.6770 -0.1499 2.0635 O 0 0 3.5517 -1.4005 0.1701 O 0 0 0.9963 -0.4794 2.5349 N 0 0 -4.2084 1.1851 -2.4662 H 0 0 -2.9828 2.2456 -2.2853 H 0 0 -2.9466 -0.5754 -1.4618 H 0 0 -3.1801 0.8101 -0.3862 H 0 0 -0.9215 1.6947 -1.0409 H 0 0 -0.6927 0.3151 -2.1187 H 0 0 -0.8701 -1.2422 -0.1651 H 0 0 -1.1120 0.1376 0.9098 H 0 0 1.1442 1.0322 0.2681 H 0 0 1.3587 -0.2986 -0.8523 H 0 0 1.2509 -1.9419 1.0754 H 0 0 4.5296 -1.3252 0.1573 H 0 0 1.4455 -1.0310 3.2647 H 0 0 1.2363 0.4945 2.7157 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 10 1 0 6 21 1 0 7 8 2 0 7 9 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 16 > 1.96472 > 0.1298 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5017 -0.2833 -2.2340 N 0 0 -1.8004 0.9801 -2.0413 C 0 0 -1.2662 1.1264 -0.6154 C 0 0 -0.2068 0.0777 -0.2597 C 0 0 0.3524 0.3121 1.1490 C 0 0 1.3504 -0.7700 1.5771 C 0 0 3 0 0 0 2.6329 -0.6813 0.7767 C 0 0 3.5560 0.0936 0.9846 O 0 0 2.6215 -1.5746 -0.2460 O 0 0 1.7161 -0.5767 2.9813 N 0 0 -3.2871 -0.3418 -1.5872 H 0 0 -2.8999 -0.3099 -3.1717 H 0 0 -2.4882 1.8057 -2.2544 H 0 0 -0.9754 1.0476 -2.7587 H 0 0 -2.0971 1.0702 0.0992 H 0 0 -0.8299 2.1278 -0.5122 H 0 0 0.6036 0.1236 -0.9961 H 0 0 -0.6409 -0.9274 -0.3133 H 0 0 -0.4862 0.3338 1.8575 H 0 0 0.8267 1.3018 1.1862 H 0 0 0.9140 -1.7696 1.4706 H 0 0 3.4399 -1.5223 -0.7842 H 0 0 0.8799 -0.6245 3.5623 H 0 0 2.3166 -1.3420 3.2867 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 17 > 1.99511 > 0.16019 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5355 2.0343 -2.1544 N 0 0 -1.8081 0.8436 -1.3566 C 0 0 -0.5169 0.2608 -0.7787 C 0 0 -0.8041 -0.9810 0.0660 C 0 0 0.4469 -1.7615 0.4987 C 0 0 1.4100 -1.0790 1.4839 C 0 0 3 0 0 0 2.2621 0.0123 0.8594 C 0 0 2.2342 1.1978 1.1646 O 0 0 3.1129 -0.4769 -0.0812 O 0 0 0.7014 -0.5144 2.6317 N 0 0 -0.8841 1.8015 -2.9033 H 0 0 -1.0612 2.7293 -1.5787 H 0 0 -2.3105 0.1025 -1.9878 H 0 0 -2.4996 1.1075 -0.5491 H 0 0 -0.0297 1.0236 -0.1636 H 0 0 0.1703 0.0027 -1.5937 H 0 0 -1.4019 -0.7035 0.9422 H 0 0 -1.4287 -1.6668 -0.5214 H 0 0 0.0954 -2.6900 0.9696 H 0 0 0.9896 -2.0719 -0.4024 H 0 0 2.1071 -1.8331 1.8711 H 0 0 3.0781 -1.4475 -0.2160 H 0 0 1.3746 -0.1922 3.3262 H 0 0 0.1508 -1.2423 3.0854 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 18 > 2.00297 > 0.16805 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1984 1.8861 -1.4302 N 0 0 -1.8089 0.6060 -2.0089 C 0 0 -1.4282 -0.4237 -0.9430 C 0 0 -0.1646 -0.0536 -0.1579 C 0 0 0.2247 -1.1741 0.8178 C 0 0 1.4907 -0.8919 1.6403 C 0 0 3 0 0 0 2.7170 -0.7282 0.7643 C 0 0 3.3845 0.2881 0.6354 O 0 0 3.0061 -1.8936 0.1283 O 0 0 1.3441 0.3141 2.4539 N 0 0 -1.4013 2.3100 -0.9581 H 0 0 -2.4557 2.5290 -2.1782 H 0 0 -0.9757 0.7558 -2.7044 H 0 0 -2.6523 0.2175 -2.5901 H 0 0 -1.2697 -1.3878 -1.4424 H 0 0 -2.2661 -0.5644 -0.2485 H 0 0 -0.3335 0.8754 0.3972 H 0 0 0.6557 0.1299 -0.8615 H 0 0 0.3640 -2.1036 0.2511 H 0 0 -0.6127 -1.3554 1.5045 H 0 0 1.6790 -1.7330 2.3184 H 0 0 3.8014 -1.8102 -0.4399 H 0 0 0.5313 0.2194 3.0616 H 0 0 2.1502 0.4120 3.0702 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 19 > 2.02451 > 0.18959 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4142 -0.0676 -2.4560 N 0 0 -1.4059 0.6280 -1.6633 C 0 0 -1.6590 0.4016 -0.1734 C 0 0 -0.7007 1.1855 0.7291 C 0 0 0.7904 0.8699 0.5525 C 0 0 1.1834 -0.6054 0.7342 C 0 0 3 0 0 0 2.6751 -0.8066 0.5214 C 0 0 3.4773 0.0834 0.2706 O 0 0 3.0358 -2.1151 0.6102 O 0 0 0.8755 -1.0964 2.0749 N 0 0 -2.3652 -1.0687 -2.2711 H 0 0 -2.2056 0.0506 -3.4466 H 0 0 -1.4460 1.6977 -1.8943 H 0 0 -0.4161 0.2591 -1.9498 H 0 0 -1.6033 -0.6681 0.0612 H 0 0 -2.6826 0.7153 0.0707 H 0 0 -0.9875 1.0153 1.7738 H 0 0 -0.8465 2.2584 0.5500 H 0 0 1.3532 1.4897 1.2642 H 0 0 1.1132 1.2084 -0.4404 H 0 0 0.6710 -1.2173 -0.0164 H 0 0 2.2962 -2.7267 0.8146 H 0 0 -0.1313 -1.0698 2.2290 H 0 0 1.2818 -0.4740 2.7730 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 20 > 2.14975 > 0.31483 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1964 1.1630 -2.5873 N 0 0 -1.0521 0.8752 -1.7289 C 0 0 -1.5292 0.4575 -0.3382 C 0 0 -0.3823 0.2455 0.6579 C 0 0 0.4924 -0.9727 0.3220 C 0 0 1.6420 -1.2482 1.3091 C 0 0 3 0 0 0 2.7675 -0.2330 1.2077 C 0 0 2.7426 0.7855 0.5296 O 0 0 3.8554 -0.5936 1.9400 O 0 0 1.1808 -1.2806 2.6933 N 0 0 -1.8666 1.3916 -3.5241 H 0 0 -2.7724 0.3276 -2.6829 H 0 0 -0.4246 1.7699 -1.6595 H 0 0 -0.4567 0.0821 -2.1911 H 0 0 -2.1872 1.2382 0.0655 H 0 0 -2.1311 -0.4577 -0.4044 H 0 0 -0.8289 0.1101 1.6501 H 0 0 0.2241 1.1560 0.7078 H 0 0 0.9195 -0.8542 -0.6805 H 0 0 -0.1531 -1.8602 0.2835 H 0 0 2.0682 -2.2237 1.0420 H 0 0 3.7704 -1.4452 2.4186 H 0 0 0.4147 -1.9471 2.7823 H 0 0 1.9221 -1.6210 3.3036 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 21 > 2.25814 > 0.42322 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4848 0.5914 -2.7227 N 0 0 -2.2536 0.5186 -1.4861 C 0 0 -1.4177 0.8850 -0.2580 C 0 0 -0.2907 -0.1115 0.0342 C 0 0 0.4449 0.2501 1.3308 C 0 0 1.5271 -0.7707 1.7014 C 0 0 3 0 0 0 2.6892 -0.7142 0.7319 C 0 0 3.6009 0.1007 0.7521 O 0 0 2.5778 -1.6898 -0.2060 O 0 0 2.0682 -0.4583 3.0252 N 0 0 -0.7460 -0.1100 -2.7137 H 0 0 -2.0885 0.3529 -3.5086 H 0 0 -2.6715 -0.4878 -1.3724 H 0 0 -3.0962 1.2145 -1.5605 H 0 0 -2.0888 0.9313 0.6088 H 0 0 -0.9975 1.8910 -0.3827 H 0 0 0.4193 -0.1197 -0.7993 H 0 0 -0.7084 -1.1218 0.1197 H 0 0 -0.2906 0.3105 2.1439 H 0 0 0.8861 1.2501 1.2251 H 0 0 1.1150 -1.7857 1.7296 H 0 0 3.3154 -1.6595 -0.8520 H 0 0 1.3182 -0.4797 3.7152 H 0 0 2.7293 -1.1827 3.3041 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 22 > 2.26 > 0.42508 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5703 0.7498 -2.7799 N 0 0 -2.3667 0.3903 -1.6129 C 0 0 -1.6441 0.6941 -0.2988 C 0 0 -0.3934 -0.1632 -0.0763 C 0 0 0.2317 0.1170 1.2962 C 0 0 1.4354 -0.7847 1.5939 C 0 0 3 0 0 0 2.6123 -0.4405 0.7052 C 0 0 3.3968 0.4815 0.8792 O 0 0 2.6763 -1.2880 -0.3538 O 0 0 1.8765 -0.5795 2.9745 N 0 0 -0.7358 0.1670 -2.8232 H 0 0 -2.1007 0.5438 -3.6256 H 0 0 -2.6319 -0.6716 -1.6621 H 0 0 -3.3014 0.9610 -1.6421 H 0 0 -2.3481 0.5210 0.5247 H 0 0 -1.3742 1.7571 -0.2618 H 0 0 0.3407 0.0445 -0.8618 H 0 0 -0.6598 -1.2245 -0.1480 H 0 0 -0.5354 -0.0361 2.0668 H 0 0 0.5270 1.1736 1.3460 H 0 0 1.1728 -1.8415 1.4707 H 0 0 3.4255 -1.0713 -0.9487 H 0 0 1.1121 -0.7950 3.6136 H 0 0 2.6238 -1.2368 3.1961 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 23 > 2.26013 > 0.42521 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2577 1.1716 -0.9651 N 0 0 -2.4652 0.4269 -1.9359 C 0 0 -0.9664 0.5222 -1.6452 C 0 0 -0.5701 -0.1183 -0.3101 C 0 0 0.9467 -0.0551 -0.0966 C 0 0 1.4143 -0.7739 1.1766 C 0 0 3 0 0 0 2.9293 -0.7793 1.2381 C 0 0 3.6280 -0.0819 1.9594 O 0 0 3.4356 -1.6830 0.3583 O 0 0 0.9264 -0.1112 2.3855 N 0 0 -2.9870 2.1540 -0.9829 H 0 0 -4.2401 1.1399 -1.2341 H 0 0 -2.6634 0.8244 -2.9374 H 0 0 -2.7814 -0.6218 -1.9313 H 0 0 -0.6518 1.5735 -1.6584 H 0 0 -0.4263 0.0224 -2.4589 H 0 0 -0.8980 -1.1646 -0.2957 H 0 0 -1.0829 0.3965 0.5094 H 0 0 1.2712 0.9941 -0.0750 H 0 0 1.4440 -0.5046 -0.9662 H 0 0 1.0663 -1.8135 1.1877 H 0 0 4.4161 -1.7011 0.3794 H 0 0 -0.0917 -0.1386 2.4089 H 0 0 1.2371 -0.6286 3.2074 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 24 > 2.27357 > 0.43865 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.0566 1.4537 -0.9822 N 0 0 -2.4980 0.3784 -1.7927 C 0 0 -0.9813 0.2655 -1.6277 C 0 0 -0.5573 -0.1149 -0.2046 C 0 0 0.9636 -0.2822 -0.1075 C 0 0 1.4370 -0.7630 1.2714 C 0 0 3 0 0 0 2.9279 -1.0371 1.2377 C 0 0 3.8051 -0.3362 1.7217 O 0 0 3.1810 -2.1967 0.5756 O 0 0 1.1961 0.2397 2.3084 N 0 0 -2.6357 2.3414 -1.2530 H 0 0 -4.0539 1.5388 -1.1736 H 0 0 -2.7322 0.5677 -2.8461 H 0 0 -2.9759 -0.5675 -1.5160 H 0 0 -0.5050 1.2116 -1.9145 H 0 0 -0.6153 -0.4955 -2.3282 H 0 0 -1.0470 -1.0528 0.0838 H 0 0 -0.8922 0.6576 0.4958 H 0 0 1.4545 0.6669 -0.3621 H 0 0 1.2885 -1.0017 -0.8704 H 0 0 0.9244 -1.6884 1.5591 H 0 0 4.1415 -2.3925 0.5390 H 0 0 0.1959 0.4095 2.4007 H 0 0 1.5007 -0.1233 3.2114 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 25 > 2.27375 > 0.43883 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7384 -0.1547 -2.3506 N 0 0 -1.6146 0.6900 -1.9636 C 0 0 -1.0867 0.2752 -0.5903 C 0 0 0.1009 1.1458 -0.1718 C 0 0 0.6022 0.8554 1.2491 C 0 0 1.1539 -0.5586 1.4682 C 0 0 3 0 0 0 2.4133 -0.7875 0.6593 C 0 0 3.5431 -0.4437 0.9772 O 0 0 2.1237 -1.4153 -0.5094 O 0 0 1.5199 -0.7270 2.8767 N 0 0 -3.4929 -0.0541 -1.6728 H 0 0 -3.1112 0.1667 -3.2430 H 0 0 -1.9373 1.7368 -1.9459 H 0 0 -0.8230 0.5970 -2.7148 H 0 0 -0.7870 -0.7785 -0.6230 H 0 0 -1.8851 0.3630 0.1572 H 0 0 -0.2001 2.2004 -0.2132 H 0 0 0.9196 1.0316 -0.8915 H 0 0 -0.2226 1.0400 1.9502 H 0 0 1.3805 1.5938 1.4854 H 0 0 0.4114 -1.3248 1.2244 H 0 0 2.9266 -1.5593 -1.0542 H 0 0 0.6992 -0.5790 3.4630 H 0 0 1.8144 -1.6893 3.0405 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 26 > 2.28118 > 0.44626 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8064 0.6258 -2.3981 N 0 0 -1.5608 0.2123 -1.7604 C 0 0 -1.2982 1.0604 -0.5163 C 0 0 0.0410 0.7463 0.1611 C 0 0 0.0946 -0.6602 0.7754 C 0 0 1.3879 -0.9675 1.5467 C 0 0 3 0 0 0 2.6145 -0.8949 0.6588 C 0 0 3.5411 -0.1045 0.7671 O 0 0 2.5682 -1.8601 -0.2965 O 0 0 1.5770 -0.0463 2.6663 N 0 0 -2.7385 1.6019 -2.6837 H 0 0 -2.9430 0.0874 -3.2526 H 0 0 -0.7358 0.3183 -2.4731 H 0 0 -1.6431 -0.8462 -1.4966 H 0 0 -2.1137 0.9299 0.2064 H 0 0 -1.2935 2.1218 -0.7968 H 0 0 0.2011 1.4958 0.9451 H 0 0 0.8516 0.8710 -0.5665 H 0 0 -0.0243 -1.4069 -0.0182 H 0 0 -0.7613 -0.7879 1.4510 H 0 0 1.3350 -1.9841 1.9547 H 0 0 3.3577 -1.8343 -0.8781 H 0 0 0.7678 -0.0892 3.2845 H 0 0 2.3771 -0.3438 3.2237 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 27 > 2.29996 > 0.46504 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1815 1.0133 -2.6823 N 0 0 -1.0419 0.7191 -1.8197 C 0 0 -1.5084 0.5239 -0.3773 C 0 0 -0.3552 0.3039 0.6091 C 0 0 0.3929 -1.0180 0.3825 C 0 0 1.4912 -1.3113 1.4168 C 0 0 3 0 0 0 2.5776 -0.2540 1.4129 C 0 0 2.8591 0.4987 2.3344 O 0 0 3.2378 -0.2545 0.2252 O 0 0 0.9443 -1.4016 2.7699 N 0 0 -2.6338 1.8726 -2.3725 H 0 0 -1.8505 1.1909 -3.6297 H 0 0 -0.3212 1.5419 -1.8775 H 0 0 -0.5510 -0.1845 -2.1929 H 0 0 -2.2064 -0.3208 -0.3192 H 0 0 -2.0638 1.4137 -0.0532 H 0 0 -0.7757 0.3191 1.6214 H 0 0 0.3420 1.1474 0.5430 H 0 0 0.8463 -1.0113 -0.6155 H 0 0 -0.3306 -1.8437 0.3880 H 0 0 1.9645 -2.2723 1.1820 H 0 0 3.9501 0.4197 0.2047 H 0 0 0.2202 -2.1183 2.7986 H 0 0 1.6727 -1.7069 3.4144 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 28 > 2.29998 > 0.46506 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6725 0.6700 -2.8174 N 0 0 -2.4682 0.5142 -1.6059 C 0 0 -1.6706 0.8637 -0.3482 C 0 0 -0.4846 -0.0767 -0.1072 C 0 0 0.2418 0.2723 1.1975 C 0 0 1.3826 -0.7009 1.5179 C 0 0 3 0 0 0 2.5336 -0.5448 0.5459 C 0 0 3.4045 0.3123 0.5989 O 0 0 2.4632 -1.4807 -0.4353 O 0 0 1.9229 -0.4333 2.8526 N 0 0 -2.2591 0.4959 -3.6323 H 0 0 -1.3520 1.6343 -2.8956 H 0 0 -2.8325 -0.5169 -1.5437 H 0 0 -3.3450 1.1681 -1.6691 H 0 0 -2.3487 0.8162 0.5129 H 0 0 -1.3140 1.8996 -0.4107 H 0 0 -0.8428 -1.1122 -0.0613 H 0 0 0.2145 -0.0096 -0.9477 H 0 0 0.6260 1.2987 1.1297 H 0 0 -0.4874 0.2581 2.0182 H 0 0 1.0304 -1.7383 1.5015 H 0 0 3.1941 -1.3856 -1.0825 H 0 0 2.2095 0.5433 2.9191 H 0 0 1.1856 -0.5525 3.5466 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 29 > 2.37169 > 0.53677 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6280 1.5994 -2.1164 N 0 0 -1.3990 1.2097 -1.4334 C 0 0 -1.4316 -0.2817 -1.1015 C 0 0 -0.1286 -0.7910 -0.4752 C 0 0 0.1595 -0.1849 0.9039 C 0 0 1.3521 -0.8503 1.6019 C 0 0 3 0 0 0 2.6514 -0.5248 0.8953 C 0 0 3.3017 0.5026 1.0265 O 0 0 3.0022 -1.5301 0.0525 O 0 0 1.4744 -0.3372 2.9674 N 0 0 -3.4281 1.4226 -1.5102 H 0 0 -2.6155 2.6041 -2.2872 H 0 0 -1.2971 1.8080 -0.5227 H 0 0 -0.5445 1.4338 -2.0806 H 0 0 -1.6117 -0.8533 -2.0213 H 0 0 -2.2699 -0.4985 -0.4274 H 0 0 0.7029 -0.5851 -1.1591 H 0 0 -0.2000 -1.8815 -0.3798 H 0 0 -0.7361 -0.2968 1.5290 H 0 0 0.3457 0.8912 0.7991 H 0 0 1.2199 -1.9369 1.6547 H 0 0 3.8352 -1.3305 -0.4255 H 0 0 0.6170 -0.5307 3.4836 H 0 0 2.2170 -0.8372 3.4554 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 30 > 2.40727 > 0.57235 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2662 -0.1044 -2.0287 N 0 0 -2.4643 0.8373 -1.2564 C 0 0 -1.0926 0.2380 -0.9465 C 0 0 -0.2334 1.2169 -0.1427 C 0 0 1.1988 0.7207 0.0926 C 0 0 1.3311 -0.5985 0.8673 C 0 0 3 0 0 0 2.7974 -0.9535 1.0273 C 0 0 3.4525 -0.8839 2.0574 O 0 0 3.3146 -1.3742 -0.1571 O 0 0 0.7542 -0.4987 2.2072 N 0 0 -3.4037 -0.9597 -1.4917 H 0 0 -4.1938 0.2886 -2.1824 H 0 0 -2.9886 1.0838 -0.3266 H 0 0 -2.3505 1.7628 -1.8310 H 0 0 -0.5791 -0.0168 -1.8821 H 0 0 -1.2234 -0.6933 -0.3830 H 0 0 -0.7191 1.4396 0.8143 H 0 0 -0.1748 2.1693 -0.6849 H 0 0 1.7532 1.5098 0.6192 H 0 0 1.6930 0.6175 -0.8826 H 0 0 0.8430 -1.4243 0.3384 H 0 0 4.2636 -1.6092 -0.0765 H 0 0 -0.2464 -0.3188 2.1396 H 0 0 0.8435 -1.3952 2.6849 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 31 > 2.4181 > 0.58318 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1061 -0.0726 -1.8727 N 0 0 -2.5429 1.2060 -1.4562 C 0 0 -1.0235 1.1451 -1.2859 C 0 0 -0.5724 0.2313 -0.1412 C 0 0 0.9480 0.2934 0.0471 C 0 0 1.4714 -0.6830 1.1095 C 0 0 3 0 0 0 2.9870 -0.6489 1.1386 C 0 0 3.6839 -0.1165 1.9905 O 0 0 3.4960 -1.3019 0.0608 O 0 0 0.9966 -0.3349 2.4482 N 0 0 -2.9712 -0.7664 -1.1389 H 0 0 -4.1145 0.0247 -1.9850 H 0 0 -3.0155 1.5285 -0.5219 H 0 0 -2.7833 1.9555 -2.2182 H 0 0 -0.6604 2.1629 -1.0952 H 0 0 -0.5593 0.8178 -2.2249 H 0 0 -0.8650 -0.8041 -0.3488 H 0 0 -1.0795 0.5372 0.7807 H 0 0 1.2453 1.3194 0.3031 H 0 0 1.4308 0.0724 -0.9139 H 0 0 1.1553 -1.7087 0.8863 H 0 0 4.4768 -1.2897 0.0581 H 0 0 -0.0192 -0.4028 2.4841 H 0 0 1.3447 -1.0169 3.1217 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 32 > 2.49694 > 0.66202 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8834 0.0713 -2.2266 N 0 0 -2.5943 1.1765 -1.3208 C 0 0 -1.1106 1.2565 -0.9556 C 0 0 -0.6180 0.0608 -0.1329 C 0 0 0.8443 0.2469 0.2890 C 0 0 1.4251 -0.9666 1.0282 C 0 0 3 0 0 0 2.9035 -0.7526 1.2877 C 0 0 3.4179 -0.4710 2.3606 O 0 0 3.6136 -0.9129 0.1401 O 0 0 0.7758 -1.1764 2.3217 N 0 0 -2.6987 -0.8159 -1.7611 H 0 0 -3.8783 0.0699 -2.4487 H 0 0 -3.2020 1.0770 -0.4146 H 0 0 -2.8891 2.1115 -1.8095 H 0 0 -0.9499 2.1768 -0.3800 H 0 0 -0.5097 1.3494 -1.8691 H 0 0 -0.7064 -0.8610 -0.7188 H 0 0 -1.2549 -0.0501 0.7518 H 0 0 0.9350 1.1447 0.9153 H 0 0 1.4465 0.4447 -0.6074 H 0 0 1.3099 -1.8789 0.4313 H 0 0 4.5741 -0.7758 0.2844 H 0 0 -0.2127 -1.3809 2.1841 H 0 0 1.1703 -2.0020 2.7717 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 33 > 2.49707 > 0.66215 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1959 1.7375 -0.7631 N 0 0 -2.1809 0.3225 -1.1123 C 0 0 -0.8099 -0.1280 -1.6208 C 0 0 0.3530 0.0603 -0.6371 C 0 0 0.1909 -0.7548 0.6541 C 0 0 1.4005 -0.6929 1.6002 C 0 0 3 0 0 0 2.6503 -1.2807 0.9751 C 0 0 3.6850 -0.6800 0.7227 O 0 0 2.4846 -2.6082 0.7375 O 0 0 1.6930 0.6812 2.0058 N 0 0 -1.9469 2.2950 -1.5791 H 0 0 -3.1428 2.0128 -0.5058 H 0 0 -2.9265 0.1427 -1.8951 H 0 0 -2.4835 -0.2700 -0.2433 H 0 0 -0.5729 0.4186 -2.5428 H 0 0 -0.8723 -1.1871 -1.9005 H 0 0 0.4682 1.1244 -0.4019 H 0 0 1.2730 -0.2464 -1.1491 H 0 0 -0.0073 -1.8012 0.3898 H 0 0 -0.6920 -0.4004 1.2001 H 0 0 1.1828 -1.2713 2.5061 H 0 0 3.2864 -3.0093 0.3395 H 0 0 0.8684 1.0917 2.4421 H 0 0 2.4217 0.6804 2.7188 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 34 > 2.49841 > 0.66349 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8079 1.2201 -0.6726 N 0 0 -2.2161 0.1992 -1.5282 C 0 0 -0.7431 0.4855 -1.8274 C 0 0 0.1750 0.5690 -0.6004 C 0 0 0.2444 -0.7437 0.1935 C 0 0 1.2556 -0.7335 1.3506 C 0 0 3 0 0 0 2.6805 -0.5472 0.8677 C 0 0 3.4155 0.3951 1.1265 O 0 0 3.0647 -1.6008 0.1005 O 0 0 0.9556 0.3245 2.3144 N 0 0 -2.7340 2.1310 -1.1236 H 0 0 -3.8039 1.0344 -0.5629 H 0 0 -2.7700 0.1641 -2.4732 H 0 0 -2.3301 -0.7817 -1.0565 H 0 0 -0.6674 1.4314 -2.3792 H 0 0 -0.3665 -0.2933 -2.5022 H 0 0 -0.1519 1.3886 0.0494 H 0 0 1.1783 0.8342 -0.9548 H 0 0 0.4922 -1.5612 -0.4953 H 0 0 -0.7464 -0.9738 0.6040 H 0 0 1.2109 -1.6927 1.8803 H 0 0 3.9878 -1.5025 -0.2165 H 0 0 0.0046 0.2098 2.6628 H 0 0 1.5682 0.2345 3.1242 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 35 > 2.49853 > 0.66361 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2643 0.4213 -2.7079 N 0 0 -2.1186 0.2748 -1.5356 C 0 0 -1.3223 -0.1417 -0.2968 C 0 0 -0.2983 0.9124 0.1372 C 0 0 0.3809 0.5872 1.4748 C 0 0 1.2156 -0.6991 1.4840 C 0 0 3 0 0 0 2.4106 -0.5853 0.5610 C 0 0 3.4770 -0.0504 0.8300 O 0 0 2.1367 -1.1418 -0.6470 O 0 0 1.7427 -0.9293 2.8314 N 0 0 -0.7978 -0.4631 -2.9052 H 0 0 -1.8401 0.6298 -3.5224 H 0 0 -2.8827 -0.4823 -1.7435 H 0 0 -2.6381 1.2205 -1.3470 H 0 0 -0.8235 -1.0974 -0.4947 H 0 0 -2.0286 -0.3173 0.5240 H 0 0 -0.8081 1.8783 0.2451 H 0 0 0.4612 1.0500 -0.6403 H 0 0 -0.3946 0.5267 2.2499 H 0 0 1.0187 1.4412 1.7411 H 0 0 0.6154 -1.5721 1.2088 H 0 0 2.8954 -1.0648 -1.2639 H 0 0 0.9700 -1.0104 3.4913 H 0 0 2.2328 -1.8230 2.8587 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 36 > 2.60055 > 0.76563 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9317 0.3976 -2.7915 N 0 0 -1.8892 0.3304 -1.6941 C 0 0 -1.2229 -0.0814 -0.3793 C 0 0 -0.1902 0.9387 0.1117 C 0 0 0.3599 0.6236 1.5096 C 0 0 1.1337 -0.6957 1.6210 C 0 0 3 0 0 0 2.4040 -0.6586 0.7977 C 0 0 3.4659 -0.1567 1.1386 O 0 0 2.2073 -1.2433 -0.4120 O 0 0 1.5384 -0.9084 3.0128 N 0 0 -1.4249 0.6044 -3.6589 H 0 0 -0.4937 -0.5135 -2.9208 H 0 0 -2.3755 1.3051 -1.5790 H 0 0 -2.6692 -0.3968 -1.9454 H 0 0 -0.7556 -1.0648 -0.5057 H 0 0 -2.0042 -0.1976 0.3817 H 0 0 -0.6615 1.9289 0.1510 H 0 0 0.6367 1.0193 -0.6025 H 0 0 -0.4794 0.6174 2.2178 H 0 0 1.0104 1.4574 1.8075 H 0 0 0.5202 -1.5503 1.3190 H 0 0 3.0166 -1.2159 -0.9656 H 0 0 1.9853 -1.8203 3.1032 H 0 0 0.7115 -0.9385 3.6082 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 37 > 2.60063 > 0.76571 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8114 1.4115 -2.2363 N 0 0 -1.6809 1.3268 -1.0695 C 0 0 -1.8087 -0.1080 -0.5534 C 0 0 -0.4936 -0.7728 -0.1267 C 0 0 0.2033 -0.0496 1.0324 C 0 0 1.4058 -0.8313 1.5764 C 0 0 3 0 0 0 2.5389 -0.8617 0.5720 C 0 0 3.3559 0.0289 0.3850 O 0 0 2.5201 -2.0207 -0.1354 O 0 0 1.9229 -0.1700 2.7757 N 0 0 -1.1830 0.8274 -2.9842 H 0 0 -0.8128 2.3669 -2.5909 H 0 0 -2.6760 1.6969 -1.3410 H 0 0 -1.2999 1.9862 -0.2835 H 0 0 -2.2727 -0.7288 -1.3307 H 0 0 -2.5027 -0.1122 0.2964 H 0 0 0.1798 -0.8422 -0.9883 H 0 0 -0.7188 -1.8026 0.1776 H 0 0 -0.5264 0.1023 1.8384 H 0 0 0.5282 0.9446 0.7012 H 0 0 1.1199 -1.8544 1.8454 H 0 0 3.2395 -2.0524 -0.8015 H 0 0 1.1903 -0.1222 3.4828 H 0 0 2.6705 -0.7326 3.1809 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 38 > 2.62296 > 0.78804 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1122 1.3028 -1.9605 N 0 0 -2.2517 0.4614 -1.1353 C 0 0 -0.7875 0.6615 -1.5252 C 0 0 0.1750 -0.2603 -0.7676 C 0 0 0.2633 0.0507 0.7318 C 0 0 1.2505 -0.8656 1.4663 C 0 0 3 0 0 0 2.6804 -0.5621 1.0705 C 0 0 3.3576 0.3669 1.4878 O 0 0 3.1228 -1.4567 0.1498 O 0 0 1.1584 -0.6365 2.9092 N 0 0 -3.0046 1.0466 -2.9411 H 0 0 -4.0871 1.1226 -1.7241 H 0 0 -2.5389 -0.5878 -1.2643 H 0 0 -2.4127 0.7274 -0.0865 H 0 0 -0.4956 1.7070 -1.3647 H 0 0 -0.6692 0.4629 -2.5984 H 0 0 1.1663 -0.1496 -1.2219 H 0 0 -0.1258 -1.3049 -0.9127 H 0 0 -0.7301 -0.0683 1.1807 H 0 0 0.5513 1.1019 0.8638 H 0 0 1.0247 -1.9199 1.2703 H 0 0 4.0441 -1.2673 -0.1285 H 0 0 0.2078 -0.8247 3.2257 H 0 0 1.7561 -1.3010 3.3999 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 39 > 2.62743 > 0.79251 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6993 1.9848 -1.9682 N 0 0 -1.9542 1.2427 -0.9568 C 0 0 -1.3119 0.0030 -1.5785 C 0 0 -0.5794 -0.8753 -0.5576 C 0 0 0.6428 -0.1904 0.0649 C 0 0 1.4994 -1.1379 0.9178 C 0 0 3 0 0 0 2.7462 -0.4188 1.3948 C 0 0 2.9601 -0.0125 2.5280 O 0 0 3.6288 -0.2724 0.3718 O 0 0 0.7774 -1.6031 2.1015 N 0 0 -3.4395 1.3970 -2.3496 H 0 0 -3.1633 2.7794 -1.5302 H 0 0 -2.6320 0.9530 -0.1465 H 0 0 -1.1902 1.9032 -0.5360 H 0 0 -0.6151 0.2999 -2.3725 H 0 0 -2.0892 -0.6087 -2.0549 H 0 0 -0.2549 -1.7910 -1.0671 H 0 0 -1.2850 -1.1788 0.2243 H 0 0 0.3238 0.6632 0.6765 H 0 0 1.2613 0.2280 -0.7397 H 0 0 1.8103 -2.0134 0.3358 H 0 0 4.4436 0.1928 0.6580 H 0 0 -0.0410 -2.1401 1.8189 H 0 0 1.3654 -2.2486 2.6281 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 40 > 2.6543 > 0.81938 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7243 1.5695 -2.3380 N 0 0 -1.8876 1.2100 -1.1979 C 0 0 -1.5819 -0.2873 -1.2192 C 0 0 -0.7753 -0.7576 -0.0034 C 0 0 0.6369 -0.1636 0.0536 C 0 0 1.5204 -0.8017 1.1357 C 0 0 3 0 0 0 2.9253 -0.2372 1.0538 C 0 0 3.4303 0.5653 1.8258 O 0 0 3.5787 -0.7476 -0.0230 O 0 0 1.0127 -0.5299 2.4800 N 0 0 -3.6067 1.0618 -2.2898 H 0 0 -2.9612 2.5592 -2.2839 H 0 0 -2.4035 1.4788 -0.2698 H 0 0 -0.9633 1.7933 -1.2496 H 0 0 -1.0420 -0.5465 -2.1388 H 0 0 -2.5240 -0.8504 -1.2385 H 0 0 -0.7020 -1.8513 -0.0457 H 0 0 -1.3287 -0.5103 0.9098 H 0 0 0.5815 0.9198 0.2199 H 0 0 1.1156 -0.2957 -0.9253 H 0 0 1.5790 -1.8881 1.0010 H 0 0 4.4905 -0.3934 -0.0967 H 0 0 0.0886 -0.9442 2.5912 H 0 0 1.6080 -0.9890 3.1689 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 41 > 2.65455 > 0.81963 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2449 0.7781 -2.0122 N 0 0 -1.0356 1.3900 -1.4749 C 0 0 -0.1219 0.3625 -0.8011 C 0 0 -0.7420 -0.2605 0.4518 C 0 0 0.0695 -1.4175 1.0562 C 0 0 1.4619 -1.1067 1.6298 C 0 0 3 0 0 0 2.5337 -0.8860 0.5755 C 0 0 3.1528 0.1560 0.4016 O 0 0 2.7696 -2.0047 -0.1594 O 0 0 1.4397 0.0433 2.5330 N 0 0 -2.7871 1.4817 -2.5116 H 0 0 -1.9940 0.0686 -2.6995 H 0 0 -0.4899 1.8741 -2.2923 H 0 0 -1.3132 2.1709 -0.7586 H 0 0 0.8043 0.8790 -0.5315 H 0 0 0.1440 -0.4236 -1.5185 H 0 0 -1.7326 -0.6613 0.2031 H 0 0 -0.9136 0.5171 1.2053 H 0 0 -0.5364 -1.8371 1.8713 H 0 0 0.1454 -2.2121 0.3038 H 0 0 1.7896 -1.9689 2.2244 H 0 0 2.2437 -2.7929 0.0932 H 0 0 1.2324 0.8940 2.0116 H 0 0 2.3638 0.1780 2.9420 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 42 > 2.67768 > 0.84276 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7234 1.0381 -2.6295 N 0 0 -1.7373 0.2923 -1.8545 C 0 0 -1.8617 0.6399 -0.3713 C 0 0 -0.9326 -0.1852 0.5269 C 0 0 0.5527 0.1333 0.3199 C 0 0 1.4835 -0.6927 1.2204 C 0 0 3 0 0 0 2.9290 -0.4284 0.8459 C 0 0 3.7265 0.2556 1.4715 O 0 0 3.2410 -1.0623 -0.3151 O 0 0 1.3248 -0.3473 2.6326 N 0 0 -2.5617 2.0383 -2.5186 H 0 0 -2.5966 0.8364 -3.6204 H 0 0 -0.7387 0.5357 -2.2296 H 0 0 -1.9015 -0.7798 -2.0059 H 0 0 -2.8945 0.4589 -0.0456 H 0 0 -1.6658 1.7085 -0.2167 H 0 0 -1.1097 -1.2538 0.3554 H 0 0 -1.2116 0.0200 1.5666 H 0 0 0.7257 1.2050 0.4866 H 0 0 0.8205 -0.0553 -0.7263 H 0 0 1.2891 -1.7652 1.1025 H 0 0 4.1720 -0.9012 -0.5786 H 0 0 0.3797 -0.5701 2.9404 H 0 0 1.9445 -0.9276 3.1975 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 43 > 2.86464 > 1.02972 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2098 -0.4037 -2.4066 N 0 0 -1.2298 0.3873 -1.6701 C 0 0 -1.5688 0.3935 -0.1801 C 0 0 -0.6328 1.2781 0.6500 C 0 0 0.8543 0.9036 0.6011 C 0 0 1.1906 -0.5383 1.0070 C 0 0 3 0 0 0 2.6859 -0.7669 0.8951 C 0 0 3.4759 -0.8691 1.8227 O 0 0 3.0557 -0.8472 -0.4104 O 0 0 0.8052 -0.8121 2.3908 N 0 0 -3.1368 0.0044 -2.2916 H 0 0 -2.0000 -0.3585 -3.4029 H 0 0 -1.2211 1.4104 -2.0614 H 0 0 -0.2389 -0.0453 -1.8387 H 0 0 -1.5619 -0.6306 0.2119 H 0 0 -2.5922 0.7668 -0.0423 H 0 0 -0.9773 1.2709 1.6910 H 0 0 -0.7350 2.3163 0.3089 H 0 0 1.4028 1.6012 1.2494 H 0 0 1.2354 1.0970 -0.4096 H 0 0 0.6917 -1.2649 0.3566 H 0 0 4.0207 -0.9942 -0.5068 H 0 0 -0.2042 -0.7184 2.4929 H 0 0 1.0194 -1.7825 2.6193 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 44 > 2.87871 > 1.04379 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1646 1.1247 -2.1199 N 0 0 -2.3020 0.4715 -1.1411 C 0 0 -1.0135 1.2722 -0.9556 C 0 0 -0.0893 0.6938 0.1229 C 0 0 0.4545 -0.6990 -0.2307 C 0 0 1.5629 -1.2319 0.6956 C 0 0 3 0 0 0 2.8977 -0.5352 0.4905 C 0 0 3.0784 0.4561 -0.2042 O 0 0 3.9108 -1.1573 1.1510 O 0 0 1.1971 -1.1379 2.1054 N 0 0 -3.4108 2.0578 -1.7921 H 0 0 -4.0401 0.6087 -2.1958 H 0 0 -2.8352 0.3845 -0.1882 H 0 0 -2.0803 -0.5395 -1.4959 H 0 0 -0.4701 1.3339 -1.9071 H 0 0 -1.2638 2.3020 -0.6693 H 0 0 0.7399 1.3952 0.2659 H 0 0 -0.6346 0.6523 1.0734 H 0 0 0.8303 -0.6862 -1.2619 H 0 0 -0.3770 -1.4147 -0.2092 H 0 0 1.7146 -2.2867 0.4334 H 0 0 3.6499 -1.9594 1.6513 H 0 0 1.9136 -1.5675 2.6880 H 0 0 1.1417 -0.1615 2.3916 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 45 > 2.87975 > 1.04483 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7630 1.1786 -2.1175 N 0 0 -2.6038 0.0669 -1.1881 C 0 0 -1.1322 -0.2096 -0.8705 C 0 0 -0.4519 0.9457 -0.1288 C 0 0 1.0405 0.7044 0.1351 C 0 0 1.3805 -0.5227 0.9935 C 0 0 3 0 0 0 2.8837 -0.6199 1.1745 C 0 0 3.5085 -0.3778 2.1972 O 0 0 3.4745 -1.0236 0.0190 O 0 0 0.7821 -0.4341 2.3247 N 0 0 -2.2782 0.9692 -2.9891 H 0 0 -3.7485 1.2827 -2.3553 H 0 0 -3.0512 -0.8311 -1.6284 H 0 0 -3.1509 0.2865 -0.2650 H 0 0 -0.5872 -0.4271 -1.7976 H 0 0 -1.0886 -1.1169 -0.2574 H 0 0 -0.9760 1.1413 0.8138 H 0 0 -0.5373 1.8639 -0.7226 H 0 0 1.4547 1.6054 0.6084 H 0 0 1.5528 0.6208 -0.8325 H 0 0 1.0406 -1.4499 0.5197 H 0 0 4.4484 -1.0926 0.1132 H 0 0 -0.2338 -0.4255 2.2466 H 0 0 1.0125 -1.2715 2.8590 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 46 > 2.91167 > 1.07675 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2466 0.8037 -0.7205 N 0 0 -2.3508 0.2859 -1.7477 C 0 0 -1.0130 -0.1822 -1.1694 C 0 0 -0.1767 0.9555 -0.5749 C 0 0 1.2482 0.5271 -0.1989 C 0 0 1.3544 -0.5987 0.8401 C 0 0 3 0 0 0 2.8144 -0.9097 1.1104 C 0 0 3.4426 -0.6228 2.1193 O 0 0 3.3606 -1.5706 0.0558 O 0 0 0.7422 -0.2194 2.1128 N 0 0 -2.8483 1.6445 -0.3053 H 0 0 -4.1233 1.0921 -1.1531 H 0 0 -2.1850 1.0537 -2.5115 H 0 0 -2.8396 -0.5621 -2.2395 H 0 0 -0.4431 -0.6640 -1.9735 H 0 0 -1.1986 -0.9505 -0.4094 H 0 0 -0.6783 1.3806 0.3012 H 0 0 -0.1016 1.7662 -1.3107 H 0 0 1.7885 1.4120 0.1648 H 0 0 1.7705 0.2225 -1.1156 H 0 0 0.8766 -1.5179 0.4842 H 0 0 4.3064 -1.7810 0.2088 H 0 0 -0.2554 -0.0590 1.9817 H 0 0 0.8148 -0.9949 2.7710 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 47 > 2.98966 > 1.15474 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8401 -0.1543 -1.3386 N 0 0 -2.0937 1.0914 -1.2137 C 0 0 -0.6362 0.9430 -1.6559 C 0 0 0.2045 -0.0741 -0.8732 C 0 0 0.3286 0.2565 0.6191 C 0 0 1.2063 -0.7497 1.3747 C 0 0 3 0 0 0 2.6613 -0.6173 0.9765 C 0 0 3.4385 0.2384 1.3762 O 0 0 3.0008 -1.5752 0.0761 O 0 0 1.1402 -0.4822 2.8124 N 0 0 -2.4637 -0.8485 -0.6947 H 0 0 -3.8054 0.0014 -1.0507 H 0 0 -2.1528 1.4568 -0.1836 H 0 0 -2.5747 1.8472 -1.8447 H 0 0 -0.1532 1.9260 -1.5893 H 0 0 -0.6132 0.6630 -2.7172 H 0 0 1.2021 -0.0928 -1.3275 H 0 0 -0.2101 -1.0812 -0.9971 H 0 0 -0.6718 0.2586 1.0682 H 0 0 0.7331 1.2711 0.7298 H 0 0 0.8632 -1.7757 1.1996 H 0 0 3.9377 -1.4962 -0.2038 H 0 0 0.1744 -0.5560 3.1302 H 0 0 1.6594 -1.1993 3.3180 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 48 > 3.00486 > 1.16994 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2451 0.0110 -2.6952 N 0 0 -1.5895 0.8510 -1.6987 C 0 0 -0.9756 0.0041 -0.5830 C 0 0 -0.2862 0.8865 0.4606 C 0 0 0.2503 0.1044 1.6667 C 0 0 1.3460 -0.9192 1.3440 C 0 0 3 0 0 0 2.6056 -0.2443 0.8427 C 0 0 3.4746 0.2601 1.5401 O 0 0 2.6402 -0.2412 -0.5146 O 0 0 1.7188 -1.6601 2.5524 N 0 0 -2.9627 -0.5560 -2.2447 H 0 0 -1.5709 -0.6486 -3.0821 H 0 0 -2.3252 1.5490 -1.2848 H 0 0 -0.8144 1.4476 -2.1918 H 0 0 -0.2539 -0.6966 -1.0179 H 0 0 -1.7572 -0.5934 -0.0975 H 0 0 -1.0073 1.6253 0.8328 H 0 0 0.5233 1.4571 -0.0092 H 0 0 -0.5933 -0.4038 2.1524 H 0 0 0.6324 0.8344 2.3933 H 0 0 1.0091 -1.6540 0.6063 H 0 0 3.4434 0.2054 -0.8575 H 0 0 0.9015 -2.1509 2.9142 H 0 0 1.9961 -1.0074 3.2855 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 49 > 3.08157 > 1.24665 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9715 -0.1907 -2.3694 N 0 0 -1.5579 1.1133 -1.8665 C 0 0 -1.7380 1.2266 -0.3511 C 0 0 -0.9648 0.1993 0.4868 C 0 0 0.5566 0.3182 0.3410 C 0 0 1.3308 -0.6998 1.1916 C 0 0 3 0 0 0 2.8101 -0.6210 0.8678 C 0 0 3.6770 -0.1052 1.5587 O 0 0 3.0644 -1.2093 -0.3308 O 0 0 1.1795 -0.4422 2.6231 N 0 0 -2.9522 -0.3505 -2.1427 H 0 0 -1.9076 -0.1973 -3.3864 H 0 0 -2.1597 1.8884 -2.3542 H 0 0 -0.5163 1.2978 -2.1467 H 0 0 -2.8051 1.1320 -0.1114 H 0 0 -1.4424 2.2361 -0.0391 H 0 0 -1.2832 -0.8163 0.2242 H 0 0 -1.2479 0.3530 1.5345 H 0 0 0.8724 1.3380 0.5988 H 0 0 0.8303 0.1746 -0.7109 H 0 0 0.9884 -1.7208 0.9856 H 0 0 4.0167 -1.1663 -0.5623 H 0 0 0.2030 -0.5475 2.8934 H 0 0 1.6914 -1.1474 3.1528 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 50 > 3.08717 > 1.25225 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7013 0.2139 -2.5383 N 0 0 -1.5774 1.3327 -1.6126 C 0 0 -1.9053 0.9259 -0.1744 C 0 0 -1.0330 -0.1915 0.4136 C 0 0 0.4485 0.1872 0.5225 C 0 0 1.3188 -0.9260 1.1251 C 0 0 3 0 0 0 2.7814 -0.5322 1.0516 C 0 0 3.4759 -0.1469 1.9812 O 0 0 3.2424 -0.6583 -0.2207 O 0 0 0.9988 -1.1683 2.5313 N 0 0 -2.6521 -0.1517 -2.5094 H 0 0 -1.5496 0.5438 -3.4905 H 0 0 -2.2661 2.1269 -1.9224 H 0 0 -0.5667 1.7474 -1.6759 H 0 0 -2.9539 0.6045 -0.1257 H 0 0 -1.8270 1.8135 0.4658 H 0 0 -1.1383 -1.1046 -0.1839 H 0 0 -1.4281 -0.4240 1.4093 H 0 0 0.5510 1.1050 1.1169 H 0 0 0.8331 0.4296 -0.4752 H 0 0 1.1880 -1.8645 0.5737 H 0 0 4.1872 -0.4044 -0.2921 H 0 0 0.0381 -1.4961 2.6172 H 0 0 1.5826 -1.9240 2.8888 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 51 > 3.08721 > 1.25229 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9531 1.4614 -2.2117 N 0 0 -2.0292 1.4184 -1.0845 C 0 0 -1.2035 0.1336 -1.1242 C 0 0 -0.2178 0.0724 0.0466 C 0 0 0.6042 -1.2242 0.0095 C 0 0 1.6701 -1.3471 1.1114 C 0 0 3 0 0 0 2.8094 -0.3598 0.9380 C 0 0 3.0286 0.2997 -0.0689 O 0 0 3.6271 -0.3405 2.0228 O 0 0 1.0863 -1.1693 2.4391 N 0 0 -3.5901 0.6672 -2.1643 H 0 0 -3.5325 2.2969 -2.1420 H 0 0 -2.5957 1.4763 -0.1486 H 0 0 -1.3698 2.2917 -1.1302 H 0 0 -0.6506 0.0775 -2.0704 H 0 0 -1.8691 -0.7381 -1.0866 H 0 0 -0.7764 0.1352 0.9877 H 0 0 0.4455 0.9436 0.0056 H 0 0 1.0915 -1.3106 -0.9703 H 0 0 -0.0837 -2.0766 0.0884 H 0 0 2.1117 -2.3490 1.0441 H 0 0 4.3820 0.2734 1.8985 H 0 0 0.3328 -1.8424 2.5741 H 0 0 1.7853 -1.3787 3.1510 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 52 > 3.18962 > 1.3547 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0159 0.2212 -2.5941 N 0 0 -1.2055 0.8223 -1.5392 C 0 0 -1.6029 0.2771 -0.1672 C 0 0 -0.8497 0.9417 0.9896 C 0 0 0.6781 0.8048 0.9552 C 0 0 1.2159 -0.6316 0.8878 C 0 0 3 0 0 0 2.7321 -0.6103 0.8474 C 0 0 3.4866 -0.9216 1.7578 O 0 0 3.1670 -0.1874 -0.3689 O 0 0 0.8171 -1.4118 2.0585 N 0 0 -3.0022 0.4059 -2.4141 H 0 0 -1.9126 -0.7927 -2.5675 H 0 0 -1.3349 1.9094 -1.5678 H 0 0 -0.1530 0.6107 -1.7513 H 0 0 -1.4547 -0.8088 -0.1358 H 0 0 -2.6764 0.4439 -0.0085 H 0 0 -1.2314 0.5355 1.9340 H 0 0 -1.0968 2.0109 1.0031 H 0 0 1.0849 1.3041 1.8458 H 0 0 1.0664 1.3805 0.1055 H 0 0 0.8647 -1.1491 -0.0115 H 0 0 4.1465 -0.1647 -0.4173 H 0 0 -0.1982 -1.4909 2.0911 H 0 0 1.1680 -2.3650 1.9693 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 53 > 3.29654 > 1.46162 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3993 -0.0379 -2.4278 N 0 0 -1.8886 1.2103 -1.8742 C 0 0 -1.4313 1.0479 -0.4235 C 0 0 -0.2479 0.0866 -0.2699 C 0 0 0.2159 0.0088 1.1901 C 0 0 1.3647 -0.9891 1.3822 C 0 0 3 0 0 0 2.6270 -0.5722 0.6600 C 0 0 3.2007 -1.2625 -0.1723 O 0 0 3.0625 0.6539 1.0420 O 0 0 1.7034 -1.1171 2.7986 N 0 0 -3.1909 -0.3608 -1.8730 H 0 0 -2.7570 0.1297 -3.3672 H 0 0 -2.6772 1.9694 -1.9200 H 0 0 -1.0564 1.5649 -2.4917 H 0 0 -2.2708 0.7029 0.1933 H 0 0 -1.1447 2.0352 -0.0403 H 0 0 0.5774 0.4260 -0.9067 H 0 0 -0.5317 -0.9156 -0.6117 H 0 0 -0.6356 -0.2956 1.8129 H 0 0 0.5119 1.0100 1.5289 H 0 0 1.0630 -1.9725 1.0028 H 0 0 3.8827 0.9129 0.5704 H 0 0 0.8785 -1.4062 3.3231 H 0 0 2.3909 -1.8600 2.9210 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 54 > 3.44842 > 1.6135 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6570 -0.3382 -0.9257 N 0 0 -1.9600 0.5941 -1.8003 C 0 0 -0.8431 1.3682 -1.0935 C 0 0 0.3259 0.5043 -0.6012 C 0 0 0.1976 0.1039 0.8748 C 0 0 1.3110 -0.8477 1.3303 C 0 0 3 0 0 0 2.6578 -0.1472 1.3816 C 0 0 3.0681 0.5173 2.3249 O 0 0 3.3705 -0.3153 0.2374 O 0 0 1.0174 -1.3245 2.6845 N 0 0 -2.0260 -1.0912 -0.6551 H 0 0 -3.4139 -0.7832 -1.4436 H 0 0 -2.6891 1.3127 -2.1911 H 0 0 -1.5526 0.0510 -2.6605 H 0 0 -0.4446 2.0861 -1.8223 H 0 0 -1.2556 1.9657 -0.2714 H 0 0 1.2444 1.0922 -0.7185 H 0 0 0.4380 -0.3844 -1.2330 H 0 0 0.2049 1.0142 1.4892 H 0 0 -0.7719 -0.3782 1.0413 H 0 0 1.3672 -1.7260 0.6785 H 0 0 2.9351 -0.8576 -0.4541 H 0 0 1.7713 -1.9278 3.0108 H 0 0 0.9727 -0.5375 3.3309 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 55 > 3.5641 > 1.72918 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7086 2.1251 -1.6312 N 0 0 -2.3766 0.8632 -1.3368 C 0 0 -1.3847 -0.2954 -1.2194 C 0 0 -0.4080 -0.1355 -0.0484 C 0 0 0.5167 -1.3570 0.0667 C 0 0 1.5765 -1.2648 1.1774 C 0 0 3 0 0 0 2.6318 -0.2112 0.8955 C 0 0 2.8132 0.3392 -0.1821 O 0 0 3.4255 0.0076 1.9761 O 0 0 0.9643 -0.9882 2.4752 N 0 0 -1.1967 2.0458 -2.5089 H 0 0 -2.4074 2.8535 -1.7713 H 0 0 -3.0928 0.6441 -2.1364 H 0 0 -2.9455 0.9647 -0.4064 H 0 0 -0.8241 -0.3993 -2.1570 H 0 0 -1.9540 -1.2242 -1.0888 H 0 0 -0.9801 -0.0106 0.8783 H 0 0 0.1886 0.7725 -0.1857 H 0 0 1.0205 -1.5152 -0.8957 H 0 0 -0.1006 -2.2481 0.2423 H 0 0 2.1007 -2.2272 1.2254 H 0 0 4.1281 0.6648 1.7846 H 0 0 0.2684 -1.7031 2.6840 H 0 0 1.6701 -1.0561 3.2077 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 56 > 3.59134 > 1.75642 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4805 2.0476 -1.8749 N 0 0 -2.3014 1.0033 -1.2740 C 0 0 -1.4999 -0.2721 -1.0068 C 0 0 -0.3787 -0.0744 0.0200 C 0 0 0.3452 -1.3991 0.3057 C 0 0 1.5316 -1.2921 1.2784 C 0 0 3 0 0 0 2.7028 -0.5244 0.6936 C 0 0 2.8346 -0.2212 -0.4844 O 0 0 3.6527 -0.2675 1.6304 O 0 0 1.1339 -0.6640 2.5364 N 0 0 -1.0943 1.7153 -2.7575 H 0 0 -2.0663 2.8499 -2.1020 H 0 0 -3.1324 0.7709 -1.9490 H 0 0 -2.7333 1.3768 -0.3394 H 0 0 -1.0778 -0.6481 -1.9474 H 0 0 -2.1905 -1.0425 -0.6418 H 0 0 -0.8097 0.3233 0.9461 H 0 0 0.3353 0.6688 -0.3503 H 0 0 0.6976 -1.8253 -0.6426 H 0 0 -0.3816 -2.1137 0.7145 H 0 0 1.8938 -2.3073 1.4823 H 0 0 4.4252 0.1997 1.2466 H 0 0 0.3601 -1.1839 2.9485 H 0 0 1.9017 -0.7199 3.2046 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 57 > 3.59154 > 1.75662 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.6605 -0.0125 -1.1889 N 0 0 -2.4607 0.7960 -1.3708 C 0 0 -1.2349 0.0544 -0.8377 C 0 0 0.0362 0.8862 -1.0252 C 0 0 1.3196 0.1415 -0.6353 C 0 0 1.4035 -0.3249 0.8268 C 0 0 3 0 0 0 2.7019 -1.0656 1.0760 C 0 0 3.7295 -0.9511 0.4233 O 0 0 2.5880 -1.8843 2.1545 O 0 0 1.3795 0.7953 1.7614 N 0 0 -3.8033 -0.1969 -0.1967 H 0 0 -4.4743 0.5155 -1.5013 H 0 0 -2.5831 1.7506 -0.8475 H 0 0 -2.3362 1.0131 -2.4371 H 0 0 -1.1253 -0.9045 -1.3594 H 0 0 -1.3812 -0.1678 0.2258 H 0 0 -0.0449 1.8211 -0.4586 H 0 0 0.1224 1.1742 -2.0807 H 0 0 2.1721 0.7959 -0.8637 H 0 0 1.4328 -0.7310 -1.2929 H 0 0 0.5782 -1.0148 1.0352 H 0 0 3.4230 -2.3664 2.3352 H 0 0 0.5032 1.3062 1.6663 H 0 0 1.3926 0.4429 2.7182 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 58 > 3.68437 > 1.84945 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8450 1.9812 -0.9935 N 0 0 -1.3810 0.8191 -1.7417 C 0 0 -0.3244 0.0251 -0.9686 C 0 0 -0.8599 -0.5667 0.3377 C 0 0 0.0774 -1.5863 1.0050 C 0 0 1.4279 -1.0716 1.5297 C 0 0 3 0 0 0 2.4425 -0.7791 0.4417 C 0 0 3.0426 0.2742 0.2786 O 0 0 2.6525 -1.8773 -0.3297 O 0 0 1.2687 0.1270 2.3512 N 0 0 -1.0578 2.5967 -0.7930 H 0 0 -2.4903 2.5195 -1.5699 H 0 0 -0.9535 1.1547 -2.6930 H 0 0 -2.2360 0.1760 -1.9764 H 0 0 0.5290 0.6798 -0.7633 H 0 0 0.0370 -0.7844 -1.6141 H 0 0 -1.8064 -1.0815 0.1271 H 0 0 -1.1012 0.2354 1.0447 H 0 0 0.2402 -2.4187 0.3090 H 0 0 -0.4699 -2.0133 1.8567 H 0 0 1.8741 -1.8498 2.1619 H 0 0 3.3212 -1.7095 -1.0274 H 0 0 0.6160 -0.0633 3.1106 H 0 0 2.1574 0.3618 2.7920 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 59 > 3.70359 > 1.86867 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4915 1.8858 -1.4640 N 0 0 -1.5599 0.7978 -1.7376 C 0 0 -0.9799 0.2536 -0.4312 C 0 0 0.0004 -0.8894 -0.6999 C 0 0 0.4721 -1.6455 0.5518 C 0 0 1.3393 -0.8777 1.5614 C 0 0 3 0 0 0 2.5183 -0.1899 0.9037 C 0 0 2.7148 1.0156 0.8481 O 0 0 3.3696 -1.1080 0.3757 O 0 0 0.5762 0.1243 2.3014 N 0 0 -2.0038 2.6440 -0.9884 H 0 0 -2.8285 2.2715 -2.3451 H 0 0 -0.7555 1.1623 -2.3859 H 0 0 -2.0888 0.0038 -2.2755 H 0 0 -1.7925 -0.1011 0.2148 H 0 0 -0.4685 1.0671 0.0946 H 0 0 0.8646 -0.5098 -1.2577 H 0 0 -0.4874 -1.6209 -1.3574 H 0 0 1.0495 -2.5127 0.2038 H 0 0 -0.4027 -2.0633 1.0675 H 0 0 1.7402 -1.5855 2.2974 H 0 0 4.1435 -0.6829 -0.0516 H 0 0 -0.2138 -0.3211 2.7666 H 0 0 1.1553 0.5212 3.0404 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 60 > 3.71904 > 1.88412 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9598 1.7651 -1.2495 N 0 0 -1.8155 0.9790 -1.6956 C 0 0 -1.1716 0.2577 -0.5105 C 0 0 0.0319 -0.5719 -0.9608 C 0 0 0.6147 -1.5034 0.1134 C 0 0 1.2733 -0.8513 1.3388 C 0 0 3 0 0 0 2.3016 0.1929 0.9541 C 0 0 2.2442 1.3899 1.1969 O 0 0 3.3403 -0.3840 0.2948 O 0 0 0.2969 -0.2294 2.2298 N 0 0 -2.6534 2.4658 -0.5757 H 0 0 -3.3456 2.2790 -2.0406 H 0 0 -1.0867 1.6394 -2.1784 H 0 0 -2.1531 0.2518 -2.4418 H 0 0 -1.9104 -0.3946 -0.0289 H 0 0 -0.8552 1.0028 0.2274 H 0 0 0.8140 0.0929 -1.3462 H 0 0 -0.2743 -1.2019 -1.8063 H 0 0 1.3700 -2.1295 -0.3809 H 0 0 -0.1684 -2.1971 0.4473 H 0 0 1.7914 -1.6251 1.9186 H 0 0 4.0206 0.2752 0.0403 H 0 0 -0.3958 -0.9205 2.5150 H 0 0 0.7590 0.0802 3.0841 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 61 > 3.71907 > 1.88415 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7006 2.1106 -2.0089 N 0 0 -1.8919 0.8173 -1.3614 C 0 0 -0.5758 0.2903 -0.7862 C 0 0 -0.7776 -1.0615 -0.1002 C 0 0 0.5226 -1.7636 0.3223 C 0 0 1.3705 -1.0920 1.4150 C 0 0 3 0 0 0 2.1276 0.1343 0.9443 C 0 0 2.0902 1.2455 1.4541 O 0 0 2.9191 -0.1657 -0.1181 O 0 0 0.5630 -0.7223 2.5760 N 0 0 -1.0004 2.0234 -2.7447 H 0 0 -1.3176 2.7751 -1.3372 H 0 0 -2.6372 0.9249 -0.5659 H 0 0 -2.2962 0.1111 -2.0945 H 0 0 -0.1875 1.0182 -0.0665 H 0 0 0.1649 0.1898 -1.5890 H 0 0 -1.3005 -1.7325 -0.7943 H 0 0 -1.4421 -0.9425 0.7638 H 0 0 1.1341 -1.9335 -0.5727 H 0 0 0.2427 -2.7622 0.6852 H 0 0 2.1300 -1.8081 1.7539 H 0 0 3.4304 0.6141 -0.4226 H 0 0 0.0750 -1.5446 2.9288 H 0 0 1.1713 -0.4071 3.3310 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 62 > 3.77342 > 1.9385 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3441 0.3551 -2.5851 N 0 0 -1.5014 1.1218 -1.6750 C 0 0 -0.9779 0.2245 -0.5536 C 0 0 -0.0786 1.0094 0.4047 C 0 0 0.3731 0.1970 1.6261 C 0 0 1.2264 -1.0345 1.2971 C 0 0 3 0 0 0 2.5047 -0.6773 0.5727 C 0 0 2.8010 -1.0920 -0.5402 O 0 0 3.2921 0.1604 1.2922 O 0 0 1.6046 -1.7361 2.5241 N 0 0 -3.1427 -0.0233 -2.0772 H 0 0 -2.7263 0.9769 -3.2964 H 0 0 -2.0810 1.9523 -1.2572 H 0 0 -0.6642 1.5484 -2.2376 H 0 0 -0.4186 -0.6104 -0.9918 H 0 0 -1.8202 -0.2041 0.0037 H 0 0 -0.6256 1.8885 0.7683 H 0 0 0.7954 1.3909 -0.1363 H 0 0 -0.5181 -0.1171 2.1854 H 0 0 0.9296 0.8719 2.2901 H 0 0 0.6595 -1.7308 0.6702 H 0 0 4.1169 0.3876 0.8123 H 0 0 0.7655 -2.0022 3.0382 H 0 0 2.0800 -2.6067 2.2883 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 63 > 3.79586 > 1.96094 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4826 1.8403 -2.1515 N 0 0 -1.7706 1.1362 -0.9075 C 0 0 -0.5971 0.2338 -0.5242 C 0 0 -0.8732 -0.4983 0.7895 C 0 0 0.1618 -1.5743 1.1515 C 0 0 1.6047 -1.1190 1.4271 C 0 0 3 0 0 0 2.3865 -0.7386 0.1845 C 0 0 2.9646 0.3219 -0.0085 O 0 0 2.4087 -1.7656 -0.7043 O 0 0 1.6788 -0.0114 2.3784 N 0 0 -2.2923 2.3980 -2.4194 H 0 0 -1.3387 1.1662 -2.9023 H 0 0 -2.6825 0.5417 -1.0307 H 0 0 -1.9548 1.8705 -0.1160 H 0 0 -0.4148 -0.4969 -1.3219 H 0 0 0.3038 0.8483 -0.4260 H 0 0 -1.8494 -0.9953 0.7160 H 0 0 -0.9659 0.2272 1.6062 H 0 0 -0.2059 -2.0791 2.0555 H 0 0 0.1585 -2.3376 0.3633 H 0 0 2.1507 -1.9594 1.8743 H 0 0 2.9263 -1.5413 -1.5067 H 0 0 1.2290 0.8155 1.9877 H 0 0 1.1513 -0.2477 3.2181 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 64 > 3.83009 > 1.99517 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6476 1.3429 -2.0630 N 0 0 -1.4013 1.0042 -1.3841 C 0 0 -1.3497 -0.4958 -1.0958 C 0 0 -0.0224 -0.9476 -0.4773 C 0 0 0.2187 -0.3794 0.9269 C 0 0 1.4708 -0.9755 1.5842 C 0 0 3 0 0 0 2.7429 -0.6116 0.8507 C 0 0 3.5326 -1.4307 0.3994 O 0 0 2.9193 0.7294 0.7518 O 0 0 1.6123 -0.4910 2.9562 N 0 0 -3.4390 1.1024 -1.4673 H 0 0 -2.6921 2.3512 -2.2039 H 0 0 -1.3382 1.5806 -0.4560 H 0 0 -0.5583 1.2957 -2.0192 H 0 0 -1.4925 -1.0491 -2.0332 H 0 0 -2.1771 -0.7803 -0.4336 H 0 0 0.8014 -0.6677 -1.1444 H 0 0 -0.0276 -2.0434 -0.4231 H 0 0 -0.6571 -0.6000 1.5511 H 0 0 0.3038 0.7125 0.8744 H 0 0 1.3891 -2.0686 1.6047 H 0 0 3.7478 0.9544 0.2773 H 0 0 0.7760 -0.7251 3.4899 H 0 0 2.3842 -0.9756 3.4131 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 65 > 3.87321 > 2.03829 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0654 1.6770 -1.4107 N 0 0 -1.2119 0.7167 -2.1000 C 0 0 -0.1714 0.0896 -1.1673 C 0 0 -0.7891 -0.7681 -0.0603 C 0 0 0.2192 -1.6424 0.7024 C 0 0 1.2801 -0.9247 1.5526 C 0 0 3 0 0 0 2.4059 -0.3539 0.7100 C 0 0 3.0851 -1.0442 -0.0435 O 0 0 2.6127 0.9778 0.8462 O 0 0 0.6952 0.0939 2.4220 N 0 0 -2.7337 2.0691 -2.0729 H 0 0 -2.6196 1.2008 -0.7007 H 0 0 -1.8309 -0.0640 -2.5557 H 0 0 -0.6914 1.2351 -2.9127 H 0 0 0.4357 0.8884 -0.7290 H 0 0 0.5002 -0.5300 -1.7740 H 0 0 -1.3399 -0.1364 0.6456 H 0 0 -1.5304 -1.4408 -0.5109 H 0 0 0.7126 -2.3133 -0.0125 H 0 0 -0.3621 -2.2917 1.3715 H 0 0 1.7539 -1.6701 2.2044 H 0 0 1.9925 1.4301 1.4558 H 0 0 1.3806 0.3804 3.1209 H 0 0 -0.0818 -0.3094 2.9445 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 66 > 3.89979 > 2.06487 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0254 1.7131 -2.4571 N 0 0 -1.4460 1.2235 -1.1495 C 0 0 -0.4080 0.2510 -0.5879 C 0 0 -0.8225 -0.2586 0.7931 C 0 0 0.0538 -1.3933 1.3457 C 0 0 1.5313 -1.0850 1.6386 C 0 0 3 0 0 0 2.3984 -0.9604 0.4004 C 0 0 3.1166 -0.0119 0.1165 O 0 0 2.3188 -2.0829 -0.3601 O 0 0 1.6886 0.1191 2.4530 N 0 0 -0.9353 0.9307 -3.1040 H 0 0 -1.7500 2.3187 -2.8402 H 0 0 -1.5693 2.0752 -0.4719 H 0 0 -2.4185 0.7281 -1.2440 H 0 0 0.5570 0.7640 -0.5211 H 0 0 -0.2863 -0.5975 -1.2724 H 0 0 -1.8504 -0.6395 0.7327 H 0 0 -0.8526 0.5764 1.5028 H 0 0 -0.4090 -1.7242 2.2857 H 0 0 -0.0173 -2.2495 0.6632 H 0 0 1.9468 -1.9207 2.2159 H 0 0 2.8898 -2.0248 -1.1555 H 0 0 1.4034 0.9409 1.9222 H 0 0 2.6729 0.2547 2.6810 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 67 > 3.91613 > 2.08121 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7785 2.0907 -0.9994 N 0 0 -1.1241 1.0607 -1.7971 C 0 0 -0.1251 0.2380 -0.9782 C 0 0 -0.7842 -0.5869 0.1302 C 0 0 0.1358 -1.6392 0.7706 C 0 0 1.3482 -1.1304 1.5677 C 0 0 3 0 0 0 2.4743 -0.5956 0.7048 C 0 0 2.9911 0.5093 0.7955 O 0 0 2.8913 -1.5371 -0.1812 O 0 0 0.9693 -0.0975 2.5300 N 0 0 -2.3456 1.6577 -0.2721 H 0 0 -2.4267 2.6117 -1.5887 H 0 0 -1.8806 0.4043 -2.2413 H 0 0 -0.5904 1.5463 -2.6214 H 0 0 0.6215 0.9148 -0.5494 H 0 0 0.4047 -0.4345 -1.6637 H 0 0 -1.6451 -1.1197 -0.2941 H 0 0 -1.1869 0.0742 0.9058 H 0 0 0.4679 -2.3348 -0.0102 H 0 0 -0.4862 -2.2338 1.4539 H 0 0 1.7697 -1.9713 2.1331 H 0 0 3.6336 -1.2128 -0.7343 H 0 0 0.2367 -0.4534 3.1429 H 0 0 1.7631 0.1193 3.1317 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 68 > 3.92558 > 2.09066 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9240 1.4615 -2.2039 N 0 0 -1.8899 0.9194 -1.2566 C 0 0 -1.6728 -0.5749 -1.0093 C 0 0 -0.2962 -0.9560 -0.4502 C 0 0 -0.0059 -0.3378 0.9230 C 0 0 1.2991 -0.8685 1.5317 C 0 0 3 0 0 0 2.5192 -0.4857 0.7231 C 0 0 3.3254 -1.2907 0.2753 O 0 0 2.6305 0.8554 0.5549 O 0 0 1.4931 -0.3350 2.8789 N 0 0 -0.9998 0.9672 -3.0919 H 0 0 -1.1502 2.4360 -2.3980 H 0 0 -2.8999 1.0708 -1.6539 H 0 0 -1.8308 1.4779 -0.3172 H 0 0 -1.8258 -1.1197 -1.9499 H 0 0 -2.4487 -0.9305 -0.3199 H 0 0 0.4850 -0.6727 -1.1647 H 0 0 -0.2574 -2.0492 -0.3651 H 0 0 -0.8402 -0.5706 1.5975 H 0 0 0.0356 0.7544 0.8352 H 0 0 1.2573 -1.9626 1.5894 H 0 0 3.4260 1.0928 0.0324 H 0 0 0.6932 -0.5784 3.4619 H 0 0 2.3031 -0.7793 3.3102 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 69 > 4.07621 > 2.24129 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.4133 1.6107 -2.1700 N 0 0 -1.4956 1.2919 -1.2472 C 0 0 -1.6041 -0.2124 -0.9895 C 0 0 -0.3531 -0.8692 -0.3925 C 0 0 0.0217 -0.3178 0.9889 C 0 0 1.1721 -1.1039 1.6319 C 0 0 3 0 0 0 2.4654 -0.9766 0.8574 C 0 0 3.0805 -1.9256 0.3890 O 0 0 2.8746 0.3110 0.7387 O 0 0 1.4318 -0.6205 2.9871 N 0 0 -0.5688 1.1360 -3.0583 H 0 0 -0.4243 2.6093 -2.3728 H 0 0 -2.4407 1.6487 -1.6720 H 0 0 -1.3444 1.8336 -0.3083 H 0 0 -1.8440 -0.7211 -1.9322 H 0 0 -2.4548 -0.3911 -0.3201 H 0 0 0.4895 -0.7590 -1.0847 H 0 0 -0.5456 -1.9461 -0.3067 H 0 0 -0.8606 -0.3699 1.6401 H 0 0 0.2909 0.7417 0.9029 H 0 0 0.9077 -2.1666 1.6837 H 0 0 3.7133 0.3823 0.2350 H 0 0 0.5830 -0.6969 3.5464 H 0 0 2.1226 -1.2195 3.4382 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 70 > 4.07634 > 2.24142 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4728 1.9927 -0.1954 N 0 0 -1.2016 1.3832 -1.4900 C 0 0 -1.2077 -0.1464 -1.4381 C 0 0 0.0305 -0.7878 -0.7986 C 0 0 0.1284 -0.6059 0.7201 C 0 0 1.2344 -1.4743 1.3361 C 0 0 3 0 0 0 2.6185 -1.1025 0.8432 C 0 0 3.3122 -1.8519 0.1651 O 0 0 3.0210 0.1414 1.2027 O 0 0 1.2422 -1.3799 2.7958 N 0 0 -1.5336 3.0042 -0.3025 H 0 0 -2.3826 1.6850 0.1456 H 0 0 -1.9729 1.7153 -2.1942 H 0 0 -0.2397 1.7442 -1.8693 H 0 0 -2.1167 -0.5085 -0.9417 H 0 0 -1.2637 -0.5080 -2.4733 H 0 0 -0.0023 -1.8621 -1.0212 H 0 0 0.9328 -0.3960 -1.2831 H 0 0 0.3109 0.4484 0.9529 H 0 0 -0.8341 -0.8748 1.1738 H 0 0 1.0650 -2.5252 1.0729 H 0 0 2.3809 0.6508 1.7423 H 0 0 1.2889 -0.4038 3.0852 H 0 0 0.3554 -1.7280 3.1597 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 71 > 4.09763 > 2.26271 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0616 0.9409 -2.6191 N 0 0 -1.9709 0.6327 -1.5220 C 0 0 -1.2446 -0.0220 -0.3445 C 0 0 -0.2010 0.8968 0.2995 C 0 0 0.3973 0.3275 1.5939 C 0 0 1.1647 -0.9890 1.4190 C 0 0 3 0 0 0 2.3394 -0.8506 0.4768 C 0 0 2.4509 -1.4670 -0.5749 O 0 0 3.2581 0.0431 0.9202 O 0 0 1.6892 -1.4489 2.7053 N 0 0 -0.6176 0.0844 -2.9475 H 0 0 -1.5937 1.3083 -3.4067 H 0 0 -2.7513 -0.0451 -1.8851 H 0 0 -2.4645 1.5534 -1.1928 H 0 0 -0.7723 -0.9509 -0.6849 H 0 0 -1.9916 -0.3029 0.4080 H 0 0 -0.6727 1.8578 0.5405 H 0 0 0.6025 1.1154 -0.4131 H 0 0 -0.4140 0.1825 2.3195 H 0 0 1.0586 1.0926 2.0221 H 0 0 0.5004 -1.7667 1.0279 H 0 0 4.0131 0.1286 0.2998 H 0 0 0.9218 -1.5624 3.3665 H 0 0 2.1066 -2.3724 2.5945 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 72 > 4.11602 > 2.2811 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3937 1.8028 -1.2490 N 0 0 -1.9246 0.6304 -1.9774 C 0 0 -1.4547 -0.4790 -1.0346 C 0 0 -0.2348 -0.0798 -0.1963 C 0 0 0.2381 -1.2490 0.6797 C 0 0 1.4740 -0.9416 1.5375 C 0 0 3 0 0 0 2.6893 -0.6856 0.6681 C 0 0 3.1724 -1.5289 -0.0787 O 0 0 3.1846 0.5705 0.7702 O 0 0 1.2363 0.1805 2.4441 N 0 0 -2.7603 2.4872 -1.9091 H 0 0 -3.1715 1.5424 -0.6442 H 0 0 -1.1083 0.9240 -2.6461 H 0 0 -2.7396 0.2498 -2.6028 H 0 0 -1.2038 -1.3599 -1.6385 H 0 0 -2.2776 -0.7760 -0.3720 H 0 0 -0.4877 0.7781 0.4365 H 0 0 0.5739 0.2359 -0.8656 H 0 0 0.4573 -2.1091 0.0336 H 0 0 -0.5851 -1.5576 1.3373 H 0 0 1.7103 -1.8182 2.1528 H 0 0 3.9611 0.7057 0.1862 H 0 0 0.4324 -0.0229 3.0366 H 0 0 2.0330 0.2884 3.0708 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 73 > 4.12367 > 2.28875 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4042 0.9638 -2.4922 N 0 0 -1.1949 0.7219 -1.7121 C 0 0 -1.5577 0.4035 -0.2618 C 0 0 -0.3333 0.2299 0.6450 C 0 0 0.4911 -1.0241 0.3154 C 0 0 1.7092 -1.2550 1.2271 C 0 0 3 0 0 0 2.7902 -0.2069 1.0370 C 0 0 2.8498 0.5892 0.1097 O 0 0 3.7532 -0.2984 1.9908 O 0 0 1.3233 -1.2894 2.6360 N 0 0 -2.9092 1.7599 -2.1047 H 0 0 -2.1458 1.2254 -3.4427 H 0 0 -0.5516 1.6073 -1.7568 H 0 0 -0.6517 -0.1112 -2.1674 H 0 0 -2.1778 -0.5008 -0.2186 H 0 0 -2.1656 1.2217 0.1461 H 0 0 -0.6937 0.1679 1.6787 H 0 0 0.2920 1.1275 0.5830 H 0 0 0.8407 -0.9718 -0.7223 H 0 0 -0.1663 -1.9013 0.3775 H 0 0 2.1569 -2.2188 0.9548 H 0 0 4.4692 0.3570 1.8491 H 0 0 0.6125 -2.0059 2.7782 H 0 0 2.1237 -1.5665 3.2033 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 74 > 4.13328 > 2.29836 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2072 -0.3031 -2.4231 N 0 0 -1.5012 0.9409 -1.7254 C 0 0 -1.6757 0.7490 -0.2169 C 0 0 -0.3785 0.5349 0.5752 C 0 0 0.2767 -0.8360 0.3593 C 0 0 1.4642 -1.1267 1.2917 C 0 0 3 0 0 0 2.5853 -0.1209 1.1195 C 0 0 2.9836 0.6710 1.9617 O 0 0 3.1255 -0.2191 -0.1235 O 0 0 1.0583 -1.1249 2.6965 N 0 0 -1.9609 -0.9710 -2.2677 H 0 0 -1.1786 -0.1307 -3.4271 H 0 0 -2.4286 1.3546 -2.1376 H 0 0 -0.7063 1.6677 -1.9237 H 0 0 -2.3790 -0.0682 -0.0136 H 0 0 -2.1486 1.6595 0.1740 H 0 0 -0.6253 0.6537 1.6371 H 0 0 0.3318 1.3331 0.3291 H 0 0 0.6292 -0.9095 -0.6750 H 0 0 -0.4786 -1.6216 0.4905 H 0 0 1.8716 -2.1189 1.0629 H 0 0 3.8578 0.4205 -0.2535 H 0 0 0.3138 -1.8065 2.8379 H 0 0 1.8376 -1.4297 3.2788 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 75 > 4.16652 > 2.3316 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.4444 0.4089 -0.6918 N 0 0 -2.4879 0.8673 -1.6920 C 0 0 -1.1155 1.1567 -1.0814 C 0 0 -0.4392 -0.0909 -0.5023 C 0 0 0.9580 0.2382 0.0353 C 0 0 1.7165 -0.9958 0.5423 C 0 0 3 0 0 0 3.1519 -0.6415 0.8614 C 0 0 4.1207 -1.1069 0.2755 O 0 0 3.2507 0.2613 1.8690 O 0 0 1.1256 -1.5703 1.7479 N 0 0 -3.5552 1.1212 0.0286 H 0 0 -4.3595 0.2953 -1.1257 H 0 0 -2.8726 1.7796 -2.1609 H 0 0 -2.3960 0.1093 -2.4773 H 0 0 -1.2105 1.9219 -0.3006 H 0 0 -0.4749 1.5835 -1.8632 H 0 0 -0.3600 -0.8579 -1.2820 H 0 0 -1.0579 -0.5048 0.3013 H 0 0 0.8720 0.9867 0.8343 H 0 0 1.5464 0.7128 -0.7613 H 0 0 1.7332 -1.7618 -0.2423 H 0 0 4.1846 0.4877 2.0657 H 0 0 0.1698 -1.8672 1.5580 H 0 0 1.6333 -2.4152 2.0090 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 76 > 4.20314 > 2.36822 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.5546 1.8950 -2.0456 N 0 0 -2.4057 1.0102 -1.2596 C 0 0 -1.6808 -0.2768 -0.8618 C 0 0 -0.4820 -0.0315 0.0624 C 0 0 0.1611 -1.3582 0.4923 C 0 0 1.4395 -1.2243 1.3381 C 0 0 3 0 0 0 2.6162 -0.6774 0.5508 C 0 0 2.6523 -0.5379 -0.6642 O 0 0 3.6814 -0.4185 1.3533 O 0 0 1.2418 -0.3981 2.5271 N 0 0 -1.2541 1.4174 -2.8942 H 0 0 -2.0953 2.7041 -2.3483 H 0 0 -2.7469 1.5400 -0.3637 H 0 0 -3.2943 0.7554 -1.8478 H 0 0 -2.3981 -0.9333 -0.3538 H 0 0 -1.3503 -0.8092 -1.7627 H 0 0 -0.8229 0.5214 0.9453 H 0 0 0.2573 0.5946 -0.4480 H 0 0 -0.5787 -1.9351 1.0630 H 0 0 0.3894 -1.9505 -0.4034 H 0 0 1.7321 -2.2315 1.6597 H 0 0 4.4527 -0.0946 0.8411 H 0 0 0.4353 -0.7389 3.0490 H 0 0 1.0186 0.5588 2.2571 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 77 > 4.24322 > 2.4083 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4211 2.5292 -0.8565 N 0 0 -2.0106 1.2128 -1.0697 C 0 0 -1.2068 0.0993 -0.3915 C 0 0 0.1964 -0.0773 -0.9780 C 0 0 0.9172 -1.3640 -0.5440 C 0 0 1.3096 -1.4919 0.9360 C 0 0 3 0 0 0 2.0816 -0.2870 1.4343 C 0 0 1.7208 0.4970 2.3003 O 0 0 3.2734 -0.1867 0.7893 O 0 0 0.1509 -1.6866 1.8039 N 0 0 -0.5049 2.5744 -1.2998 H 0 0 -1.9934 3.2334 -1.3207 H 0 0 -2.0948 1.0179 -2.1445 H 0 0 -3.0262 1.2161 -0.6592 H 0 0 -1.7654 -0.8384 -0.4999 H 0 0 -1.1426 0.3149 0.6807 H 0 0 0.8183 0.7919 -0.7360 H 0 0 0.1169 -0.1014 -2.0726 H 0 0 1.8352 -1.4351 -1.1431 H 0 0 0.3087 -2.2304 -0.8354 H 0 0 1.9556 -2.3699 1.0587 H 0 0 3.7916 0.5857 1.1007 H 0 0 -0.3736 -2.5048 1.4971 H 0 0 0.4622 -1.8871 2.7537 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 78 > 4.25407 > 2.41915 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.9557 2.0927 -1.8717 N 0 0 -1.8297 1.0425 -1.3626 C 0 0 -1.1509 0.1940 -0.2831 C 0 0 0.0438 -0.6080 -0.8059 C 0 0 0.5606 -1.6915 0.1545 C 0 0 1.1987 -1.2253 1.4723 C 0 0 3 0 0 0 2.2776 -0.1838 1.2545 C 0 0 2.2574 0.9734 1.6487 O 0 0 3.3153 -0.7139 0.5554 O 0 0 0.2148 -0.6800 2.4043 N 0 0 -0.1551 1.6776 -2.3457 H 0 0 -1.4537 2.6312 -2.5795 H 0 0 -2.1609 0.4067 -2.1911 H 0 0 -2.7228 1.5106 -0.9347 H 0 0 -1.8982 -0.4958 0.1278 H 0 0 -0.8346 0.8517 0.5340 H 0 0 0.8639 0.0680 -1.0728 H 0 0 -0.2530 -1.1109 -1.7354 H 0 0 1.3112 -2.2757 -0.3950 H 0 0 -0.2548 -2.3936 0.3735 H 0 0 1.6675 -2.0859 1.9651 H 0 0 4.0277 -0.0561 0.4073 H 0 0 -0.5126 -1.3723 2.5787 H 0 0 0.6573 -0.4985 3.3045 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 79 > 4.2541 > 2.41918 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.9723 0.7925 -0.7222 N 0 0 -2.1307 0.1541 -1.7264 C 0 0 -0.7267 0.7612 -1.7666 C 0 0 0.0692 0.6680 -0.4577 C 0 0 0.3276 -0.7788 -0.0099 C 0 0 1.2810 -0.9217 1.1894 C 0 0 3 0 0 0 2.7114 -0.5452 0.8502 C 0 0 3.1530 -0.3852 -0.2795 O 0 0 3.4899 -0.4761 1.9615 O 0 0 0.8341 -0.1157 2.3234 N 0 0 -3.0514 1.7885 -0.9236 H 0 0 -3.9161 0.4125 -0.7800 H 0 0 -2.5985 0.2750 -2.7100 H 0 0 -2.0798 -0.9211 -1.5285 H 0 0 -0.8017 1.8191 -2.0500 H 0 0 -0.1571 0.2700 -2.5654 H 0 0 -0.4563 1.2185 0.3309 H 0 0 1.0237 1.1844 -0.6115 H 0 0 0.7296 -1.3498 -0.8567 H 0 0 -0.6287 -1.2463 0.2556 H 0 0 1.2978 -1.9784 1.4837 H 0 0 4.4220 -0.2651 1.7402 H 0 0 -0.1194 -0.3758 2.5729 H 0 0 1.4084 -0.3248 3.1393 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 80 > 4.28186 > 2.44694 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7036 1.2512 -2.2759 N 0 0 -1.8068 1.2552 -1.1258 C 0 0 -1.0041 -0.0428 -1.0498 C 0 0 -0.0648 -0.0414 0.1597 C 0 0 0.7374 -1.3488 0.2386 C 0 0 1.7830 -1.4102 1.3651 C 0 0 3 0 0 0 2.9308 -0.4385 1.1555 C 0 0 3.2014 0.1170 0.0991 O 0 0 3.6906 -0.3046 2.2731 O 0 0 1.1770 -1.1792 2.6754 N 0 0 -2.1639 1.1184 -3.1305 H 0 0 -3.3320 0.4507 -2.2169 H 0 0 -1.1327 2.1147 -1.2051 H 0 0 -2.3991 1.3882 -0.2140 H 0 0 -1.6874 -0.8990 -0.9799 H 0 0 -0.4176 -0.1710 -1.9684 H 0 0 0.6138 0.8162 0.0891 H 0 0 -0.6593 0.0898 1.0713 H 0 0 1.2424 -1.5150 -0.7220 H 0 0 0.0346 -2.1835 0.3642 H 0 0 2.2234 -2.4148 1.3582 H 0 0 4.4509 0.2977 2.1267 H 0 0 1.8814 -1.2887 3.4041 H 0 0 0.8448 -0.2186 2.7440 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 81 > 4.29582 > 2.4609 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7766 0.3762 -0.1518 N 0 0 -2.2012 0.4241 -1.4889 C 0 0 -0.8285 1.1000 -1.5194 C 0 0 0.3365 0.2539 -0.9897 C 0 0 0.3249 0.0312 0.5268 C 0 0 1.5922 -0.6833 1.0178 C 0 0 3 0 0 0 2.8480 0.1472 0.8415 C 0 0 3.7657 -0.1751 0.0954 O 0 0 2.8659 1.2892 1.5724 O 0 0 1.4950 -1.0362 2.4342 N 0 0 -2.8735 1.3220 0.2151 H 0 0 -3.7181 -0.0105 -0.2011 H 0 0 -2.1313 -0.5912 -1.8937 H 0 0 -2.8848 0.9849 -2.1363 H 0 0 -0.8637 2.0612 -0.9913 H 0 0 -0.6059 1.3390 -2.5677 H 0 0 1.2639 0.7680 -1.2701 H 0 0 0.3502 -0.7148 -1.5040 H 0 0 0.2015 0.9956 1.0342 H 0 0 -0.5407 -0.5858 0.7919 H 0 0 1.7312 -1.6120 0.4515 H 0 0 2.0769 1.4418 2.1332 H 0 0 0.7200 -1.6859 2.5663 H 0 0 1.2553 -0.2134 2.9857 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 82 > 4.30334 > 2.46842 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6572 -0.0395 -1.7408 N 0 0 -2.2259 1.1159 -0.9639 C 0 0 -0.7476 1.4453 -1.1837 C 0 0 0.2502 0.3469 -0.7952 C 0 0 0.1917 -0.0325 0.6897 C 0 0 1.2496 -1.0806 1.0618 C 0 0 3 0 0 0 2.6656 -0.5666 0.9207 C 0 0 3.5348 -1.1231 0.2625 O 0 0 2.8752 0.5755 1.6211 O 0 0 1.0883 -1.5032 2.4520 N 0 0 -2.1719 -0.8746 -1.4165 H 0 0 -3.6483 -0.2076 -1.5720 H 0 0 -2.4331 0.9464 0.0976 H 0 0 -2.8255 1.9808 -1.2688 H 0 0 -0.5087 2.3552 -0.6187 H 0 0 -0.5912 1.6931 -2.2416 H 0 0 1.2552 0.7116 -1.0399 H 0 0 0.0885 -0.5447 -1.4120 H 0 0 -0.8009 -0.4401 0.9169 H 0 0 0.3105 0.8721 1.2994 H 0 0 1.1383 -1.9562 0.4113 H 0 0 3.7977 0.8960 1.5286 H 0 0 0.1471 -1.8687 2.5919 H 0 0 1.7236 -2.2753 2.6515 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 83 > 4.40093 > 2.56601 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1304 1.7922 -1.6960 N 0 0 -2.2020 0.9007 -1.2742 C 0 0 -1.7389 -0.5493 -1.1151 C 0 0 -0.8975 -0.8376 0.1353 C 0 0 0.5152 -0.2456 0.0993 C 0 0 1.4304 -0.7962 1.2040 C 0 0 3 0 0 0 2.8313 -0.2398 1.0396 C 0 0 3.3578 0.6165 1.7356 O 0 0 3.4536 -0.8283 -0.0157 O 0 0 0.9586 -0.4194 2.5362 N 0 0 -0.7490 1.4747 -2.5861 H 0 0 -1.5090 2.7237 -1.8618 H 0 0 -2.9960 0.9366 -2.0287 H 0 0 -2.6312 1.2648 -0.3347 H 0 0 -1.2018 -0.8795 -2.0131 H 0 0 -2.6389 -1.1750 -1.0536 H 0 0 -0.8178 -1.9275 0.2358 H 0 0 -1.4358 -0.4789 1.0204 H 0 0 0.4668 0.8466 0.1858 H 0 0 0.9657 -0.4579 -0.8787 H 0 0 1.4882 -1.8898 1.1539 H 0 0 4.3623 -0.4810 -0.1419 H 0 0 0.0366 -0.8197 2.7027 H 0 0 1.5707 -0.8264 3.2429 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 84 > 4.43247 > 2.59755 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.2923 2.1635 -1.2100 N 0 0 -2.2308 1.0509 -1.2593 C 0 0 -1.5448 -0.2924 -1.5189 C 0 0 -0.7831 -0.8837 -0.3253 C 0 0 0.5049 -0.1374 0.0374 C 0 0 1.3983 -0.9126 1.0182 C 0 0 3 0 0 0 2.6911 -0.1545 1.2488 C 0 0 2.9961 0.4695 2.2550 O 0 0 3.4990 -0.2542 0.1605 O 0 0 0.7510 -1.0882 2.3179 N 0 0 -0.7839 2.2240 -2.0911 H 0 0 -1.8069 3.0379 -1.1148 H 0 0 -2.9485 1.2421 -2.0652 H 0 0 -2.7980 1.0101 -0.3233 H 0 0 -0.8805 -0.2201 -2.3892 H 0 0 -2.3275 -1.0112 -1.7946 H 0 0 -0.5279 -1.9209 -0.5771 H 0 0 -1.4525 -0.9265 0.5418 H 0 0 0.2625 0.8406 0.4703 H 0 0 1.0710 0.0636 -0.8811 H 0 0 1.6482 -1.9028 0.6195 H 0 0 4.3415 0.2319 0.2871 H 0 0 -0.0981 -1.6408 2.2096 H 0 0 1.3592 -1.6295 2.9318 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 85 > 4.43256 > 2.59764 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8931 0.8319 -2.7534 N 0 0 -1.8733 0.6466 -1.6903 C 0 0 -1.2464 0.0345 -0.4354 C 0 0 -0.1873 0.9380 0.2049 C 0 0 0.3103 0.4260 1.5640 C 0 0 1.0115 -0.9376 1.5161 C 0 0 3 0 0 0 2.2407 -0.9265 0.6352 C 0 0 2.3643 -1.6003 -0.3792 O 0 0 3.1929 -0.0723 1.0861 O 0 0 1.4378 -1.3583 2.8518 N 0 0 -0.4820 -0.0671 -3.0014 H 0 0 -1.3625 1.1734 -3.5910 H 0 0 -2.6712 -0.0116 -2.0514 H 0 0 -2.3303 1.6122 -1.4483 H 0 0 -0.8101 -0.9385 -0.6896 H 0 0 -2.0455 -0.1560 0.2914 H 0 0 -0.6160 1.9366 0.3574 H 0 0 0.6630 1.0655 -0.4748 H 0 0 -0.5438 0.3718 2.2518 H 0 0 0.9905 1.1825 1.9777 H 0 0 0.3304 -1.7041 1.1324 H 0 0 3.9829 -0.0673 0.5047 H 0 0 0.6250 -1.4119 3.4651 H 0 0 2.0442 -0.6465 3.2590 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 86 > 4.43656 > 2.60164 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.4523 1.8135 -2.0563 N 0 0 -0.7153 0.4057 -2.3274 C 0 0 -1.4384 -0.2852 -1.1688 C 0 0 -0.7006 -0.2890 0.1769 C 0 0 0.6468 -1.0253 0.1284 C 0 0 1.3989 -1.0855 1.4697 C 0 0 3 0 0 0 1.8935 0.2751 1.9250 C 0 0 1.9365 1.2820 1.2313 O 0 0 2.3674 0.2375 3.1977 O 0 0 0.5689 -1.6657 2.5229 N 0 0 0.2011 1.8994 -1.2792 H 0 0 0.0134 2.2300 -2.8617 H 0 0 0.2227 -0.1072 -2.5624 H 0 0 -1.3446 0.3375 -3.2219 H 0 0 -1.6480 -1.3220 -1.4606 H 0 0 -2.4152 0.1942 -1.0230 H 0 0 -1.3569 -0.7765 0.9080 H 0 0 -0.5638 0.7394 0.5272 H 0 0 1.2995 -0.5476 -0.6116 H 0 0 0.4734 -2.0502 -0.2252 H 0 0 2.2892 -1.7109 1.3294 H 0 0 2.7180 1.1087 3.4813 H 0 0 0.2483 -2.5896 2.2355 H 0 0 1.1303 -1.8079 3.3618 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 87 > 4.46652 > 2.6316 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.7010 0.7062 -2.5829 N 0 0 -2.4743 0.7387 -1.1428 C 0 0 -0.9851 0.5821 -0.8357 C 0 0 -0.7269 0.6212 0.6724 C 0 0 0.7623 0.6051 1.0392 C 0 0 1.5485 -0.6286 0.5755 C 0 0 3 0 0 0 3.0058 -0.4806 0.9567 C 0 0 3.8979 -0.2180 0.1604 O 0 0 3.2160 -0.6301 2.2883 O 0 0 1.0503 -1.8702 1.1623 N 0 0 -2.3870 -0.1871 -2.9600 H 0 0 -3.7016 0.7588 -2.7687 H 0 0 -3.0458 -0.0657 -0.6667 H 0 0 -2.8433 1.6905 -0.7460 H 0 0 -0.4191 1.3846 -1.3250 H 0 0 -0.6282 -0.3679 -1.2506 H 0 0 -1.2451 -0.2128 1.1600 H 0 0 -1.1650 1.5385 1.0860 H 0 0 0.8436 0.7064 2.1300 H 0 0 1.2365 1.5050 0.6249 H 0 0 1.5100 -0.7185 -0.5156 H 0 0 4.1611 -0.5136 2.5238 H 0 0 0.0843 -2.0235 0.8771 H 0 0 1.5791 -2.6595 0.7923 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 88 > 4.4755 > 2.64058 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5358 1.2740 -0.4620 N 0 0 -2.1516 0.4853 -1.6244 C 0 0 -0.6380 0.4566 -1.8488 C 0 0 0.1538 -0.4502 -0.8973 C 0 0 0.2727 0.0808 0.5357 C 0 0 1.1762 -0.7945 1.4151 C 0 0 3 0 0 0 2.6279 -0.6765 1.0003 C 0 0 3.3722 0.2591 1.2580 O 0 0 3.0057 -1.7536 0.2651 O 0 0 1.1028 -0.3423 2.8055 N 0 0 -2.2054 2.2318 -0.5718 H 0 0 -3.5520 1.3253 -0.4072 H 0 0 -2.6305 0.9215 -2.5084 H 0 0 -2.5367 -0.5344 -1.5176 H 0 0 -0.2280 1.4741 -1.8256 H 0 0 -0.4678 0.0852 -2.8680 H 0 0 1.1582 -0.5622 -1.3223 H 0 0 -0.2934 -1.4515 -0.8849 H 0 0 -0.7243 0.1129 0.9882 H 0 0 0.6522 1.1106 0.5097 H 0 0 0.8597 -1.8430 1.3762 H 0 0 3.9409 -1.6875 -0.0236 H 0 0 0.1390 -0.3970 3.1328 H 0 0 1.6391 -0.9743 3.3993 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 89 > 4.53063 > 2.69571 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6703 0.7573 -1.1657 N 0 0 -1.6721 -0.2992 -1.2746 C 0 0 -0.2710 0.2618 -1.5250 C 0 0 0.2616 1.2072 -0.4411 C 0 0 0.3151 0.6308 0.9808 C 0 0 1.1624 -0.6397 1.1232 C 0 0 3 0 0 0 2.6101 -0.4112 0.7501 C 0 0 3.1807 -0.9869 -0.1672 O 0 0 3.2105 0.5128 1.5406 O 0 0 1.1390 -1.1169 2.5061 N 0 0 -2.6846 1.3058 -2.0245 H 0 0 -3.5960 0.3406 -1.0760 H 0 0 -1.9442 -0.9598 -2.1054 H 0 0 -1.6867 -0.9082 -0.3653 H 0 0 -0.2675 0.8018 -2.4810 H 0 0 0.4247 -0.5756 -1.6547 H 0 0 -0.3532 2.1155 -0.4206 H 0 0 1.2659 1.5364 -0.7349 H 0 0 -0.7073 0.4304 1.3249 H 0 0 0.7046 1.4158 1.6430 H 0 0 0.7649 -1.4354 0.4844 H 0 0 4.1471 0.6565 1.2870 H 0 0 0.1760 -1.2916 2.7911 H 0 0 1.6194 -2.0141 2.5671 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 90 > 4.56447 > 2.72955 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6943 1.2562 -2.4579 N 0 0 -1.7658 1.0833 -1.3457 C 0 0 -1.7692 -0.3714 -0.8769 C 0 0 -0.8819 -0.6139 0.3492 C 0 0 0.6099 -0.3999 0.0695 C 0 0 1.5089 -0.8407 1.2334 C 0 0 3 0 0 0 2.9641 -0.7819 0.8251 C 0 0 3.6814 -1.7656 0.6987 O 0 0 3.3874 0.4859 0.5934 O 0 0 1.3455 -0.0083 2.4225 N 0 0 -3.6385 1.0178 -2.1571 H 0 0 -2.7200 2.2390 -2.7263 H 0 0 -2.0557 1.7475 -0.5243 H 0 0 -0.7668 1.3787 -1.6801 H 0 0 -1.4510 -1.0297 -1.6952 H 0 0 -2.7939 -0.6666 -0.6163 H 0 0 -1.0387 -1.6469 0.6836 H 0 0 -1.2122 0.0383 1.1658 H 0 0 0.7961 0.6561 -0.1626 H 0 0 0.8918 -0.9640 -0.8293 H 0 0 1.2832 -1.8804 1.4989 H 0 0 4.3294 0.5119 0.3213 H 0 0 0.3834 -0.0623 2.7532 H 0 0 1.9219 -0.3754 3.1792 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 91 > 4.60766 > 2.77274 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8315 2.1455 -2.2022 N 0 0 -0.8689 1.2817 -1.5252 C 0 0 -1.5386 0.4968 -0.3967 C 0 0 -0.5971 -0.4994 0.2885 C 0 0 0.5470 0.1747 1.0559 C 0 0 1.3755 -0.8350 1.8619 C 0 0 3 0 0 0 2.1022 -1.8298 0.9838 C 0 0 1.9558 -3.0430 1.0534 O 0 0 2.9426 -1.2274 0.1061 O 0 0 2.3882 -0.1622 2.6747 N 0 0 -2.2547 2.7800 -1.5257 H 0 0 -2.5960 1.5810 -2.5712 H 0 0 -0.0596 1.9073 -1.1367 H 0 0 -0.4313 0.5952 -2.2578 H 0 0 -2.3892 -0.0660 -0.8027 H 0 0 -1.9470 1.1883 0.3509 H 0 0 -0.1936 -1.1904 -0.4610 H 0 0 -1.1898 -1.1019 0.9881 H 0 0 0.1219 0.9206 1.7401 H 0 0 1.1923 0.7177 0.3552 H 0 0 0.7178 -1.3997 2.5329 H 0 0 3.4097 -1.8799 -0.4580 H 0 0 1.9323 0.4895 3.3127 H 0 0 2.9848 0.4093 2.0767 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 92 > 4.6224 > 2.78748 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4126 0.1028 -0.0443 N 0 0 -2.0106 0.2344 -1.4377 C 0 0 -0.5612 -0.1926 -1.6819 C 0 0 0.5052 0.8013 -1.2044 C 0 0 0.6480 0.9986 0.3100 C 0 0 0.9672 -0.2732 1.1050 C 0 0 3 0 0 0 2.3449 -0.8011 0.7628 C 0 0 3.4021 -0.4093 1.2367 O 0 0 2.2641 -1.7726 -0.1824 O 0 0 0.9783 0.0368 2.5370 N 0 0 -3.4023 0.3278 0.0463 H 0 0 -2.3104 -0.8667 0.2529 H 0 0 -2.1584 1.2695 -1.7636 H 0 0 -2.6706 -0.3939 -2.0467 H 0 0 -0.4346 -0.3023 -2.7672 H 0 0 -0.3801 -1.1889 -1.2633 H 0 0 0.3016 1.7792 -1.6594 H 0 0 1.4733 0.4832 -1.6106 H 0 0 -0.2646 1.4659 0.6979 H 0 0 1.4473 1.7360 0.4698 H 0 0 0.2201 -1.0554 0.9406 H 0 0 3.1494 -2.1167 -0.4274 H 0 0 0.0668 0.3988 2.8149 H 0 0 1.1168 -0.8206 3.0710 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 93 > 4.65852 > 2.8236 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7809 0.1529 -2.9385 N 0 0 -1.7518 0.3849 -1.8759 C 0 0 -1.1886 0.0525 -0.4918 C 0 0 -0.0389 0.9721 -0.0673 C 0 0 0.3800 0.7873 1.3983 C 0 0 0.9161 -0.6094 1.7384 C 0 0 3 0 0 0 2.1484 -0.9691 0.9389 C 0 0 2.2089 -1.9076 0.1554 O 0 0 3.1841 -0.1264 1.1776 O 0 0 1.2746 -0.7065 3.1542 N 0 0 -1.2061 0.3767 -3.8374 H 0 0 0.0066 0.7907 -2.8337 H 0 0 -2.6278 -0.2461 -2.0621 H 0 0 -2.0888 1.4269 -1.9072 H 0 0 -0.8596 -0.9933 -0.4799 H 0 0 -2.0033 0.1364 0.2380 H 0 0 -0.3491 2.0161 -0.2005 H 0 0 0.8293 0.8196 -0.7181 H 0 0 -0.4822 1.0120 2.0400 H 0 0 1.1395 1.5464 1.6277 H 0 0 0.1533 -1.3691 1.5393 H 0 0 3.9766 -0.3643 0.6508 H 0 0 0.4546 -0.5044 3.7255 H 0 0 1.9572 0.0150 3.3861 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 94 > 4.67773 > 2.84281 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.3056 -0.3063 -1.0717 N 0 0 -2.4696 0.8495 -1.3734 C 0 0 -1.1371 0.8164 -0.6191 C 0 0 -0.2381 -0.3536 -1.0285 C 0 0 1.2073 -0.2546 -0.5210 C 0 0 1.3765 -0.4148 0.9967 C 0 0 3 0 0 0 2.8260 -0.7157 1.3290 C 0 0 3.6437 0.0746 1.7780 O 0 0 3.1176 -2.0129 1.0482 O 0 0 0.9946 0.7958 1.7204 N 0 0 -2.8518 -1.1571 -1.4006 H 0 0 -4.1794 -0.2344 -1.5916 H 0 0 -3.0144 1.7564 -1.0893 H 0 0 -2.2917 0.9018 -2.4532 H 0 0 -1.3413 0.7755 0.4566 H 0 0 -0.6132 1.7606 -0.8119 H 0 0 -0.6729 -1.3005 -0.6875 H 0 0 -0.2017 -0.4021 -2.1243 H 0 0 1.7808 -1.0421 -1.0282 H 0 0 1.6542 0.6904 -0.8577 H 0 0 0.7637 -1.2432 1.3703 H 0 0 4.0530 -2.2278 1.2512 H 0 0 1.5702 1.5809 1.4189 H 0 0 1.1651 0.6741 2.7177 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 95 > 4.87428 > 3.03936 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1057 1.5013 -1.1905 N 0 0 -1.6588 1.3907 -1.3340 C 0 0 -1.1643 0.0733 -0.7363 C 0 0 0.3535 -0.0666 -0.8947 C 0 0 0.9044 -1.3891 -0.3383 C 0 0 1.3993 -1.3620 1.1173 C 0 0 3 0 0 0 2.5751 -0.4214 1.3065 C 0 0 2.5848 0.5941 1.9878 O 0 0 3.6581 -0.8647 0.6165 O 0 0 0.3507 -0.9934 2.0645 N 0 0 -3.3554 1.4818 -0.2025 H 0 0 -3.4120 2.4065 -1.5448 H 0 0 -1.1788 2.2378 -0.8317 H 0 0 -1.4012 1.4430 -2.3972 H 0 0 -1.6602 -0.7673 -1.2383 H 0 0 -1.4459 0.0248 0.3204 H 0 0 0.8646 0.7919 -0.4451 H 0 0 0.5818 -0.0335 -1.9681 H 0 0 1.7490 -1.6848 -0.9749 H 0 0 0.1539 -2.1815 -0.4538 H 0 0 1.7431 -2.3670 1.3909 H 0 0 4.4306 -0.2710 0.7309 H 0 0 0.7085 -1.0605 3.0168 H 0 0 0.0859 -0.0185 1.9306 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 96 > 4.94653 > 3.11161 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1132 1.7017 -1.2555 N 0 0 -1.6389 0.4875 -1.9078 C 0 0 -1.7338 -0.7376 -0.9954 C 0 0 -0.9132 -0.6725 0.2991 C 0 0 0.5918 -0.5105 0.0556 C 0 0 1.4265 -0.6535 1.3386 C 0 0 3 0 0 0 2.9148 -0.7194 1.0658 C 0 0 3.7034 -1.3787 1.7316 O 0 0 3.2966 0.0814 0.0415 O 0 0 1.2228 0.4569 2.2637 N 0 0 -1.5029 1.9348 -0.4737 H 0 0 -2.0452 2.4824 -1.9073 H 0 0 -0.6118 0.6327 -2.2576 H 0 0 -2.2541 0.3097 -2.7969 H 0 0 -1.4206 -1.6196 -1.5681 H 0 0 -2.7855 -0.9046 -0.7287 H 0 0 -1.0880 -1.6022 0.8550 H 0 0 -1.2861 0.1405 0.9316 H 0 0 0.7853 0.4653 -0.4069 H 0 0 0.9213 -1.2669 -0.6687 H 0 0 1.1512 -1.5952 1.8295 H 0 0 4.2661 0.0504 -0.1046 H 0 0 0.2397 0.5162 2.5241 H 0 0 1.7300 0.2792 3.1303 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 97 > 5.02034 > 3.18542 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7456 1.7909 -1.6776 N 0 0 -1.6530 0.6606 -1.8137 C 0 0 -1.8523 -0.1176 -0.5097 C 0 0 -0.5985 -0.8282 0.0175 C 0 0 0.1857 0.0054 1.0404 C 0 0 1.3765 -0.7596 1.6323 C 0 0 3 0 0 0 2.4636 -0.9625 0.5977 C 0 0 3.2908 -0.1297 0.2543 O 0 0 2.3889 -2.2083 0.0626 O 0 0 1.9720 0.0171 2.7209 N 0 0 0.2013 1.4515 -1.5154 H 0 0 -0.7087 2.3002 -2.5600 H 0 0 -1.2846 -0.0098 -2.5984 H 0 0 -2.6266 1.0377 -2.1461 H 0 0 -2.6100 -0.8861 -0.7117 H 0 0 -2.2796 0.5357 0.2608 H 0 0 0.0422 -1.1269 -0.8194 H 0 0 -0.9184 -1.7535 0.5138 H 0 0 -0.4985 0.2906 1.8506 H 0 0 0.5353 0.9361 0.5809 H 0 0 1.0595 -1.7283 2.0351 H 0 0 3.0778 -2.3530 -0.6205 H 0 0 1.2731 0.1845 3.4438 H 0 0 2.7120 -0.5267 3.1639 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 98 > 5.02271 > 3.18779 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6307 1.6220 -1.5915 N 0 0 -0.4594 0.7613 -1.7024 C 0 0 -0.6984 -0.6143 -1.0769 C 0 0 -1.0532 -0.6093 0.4140 C 0 0 -0.0326 0.0285 1.3680 C 0 0 1.2401 -0.8021 1.5877 C 0 0 3 0 0 0 2.2214 -0.6620 0.4448 C 0 0 2.7135 0.3872 0.0536 O 0 0 2.5048 -1.8726 -0.0996 O 0 0 1.9494 -0.3153 2.7728 N 0 0 -2.4246 1.1828 -2.0557 H 0 0 -1.4569 2.4959 -2.0862 H 0 0 0.3976 1.2564 -1.2374 H 0 0 -0.2152 0.6313 -2.7628 H 0 0 0.1822 -1.2407 -1.2483 H 0 0 -1.5173 -1.1085 -1.6167 H 0 0 -1.2376 -1.6438 0.7304 H 0 0 -2.0093 -0.0862 0.5430 H 0 0 -0.5449 0.1393 2.3340 H 0 0 0.2119 1.0457 1.0405 H 0 0 0.9826 -1.8561 1.7411 H 0 0 3.1426 -1.7980 -0.8411 H 0 0 1.3399 -0.3803 3.5874 H 0 0 2.7452 -0.9222 2.9683 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 99 > 5.08681 > 3.25189 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2365 0.4350 -0.3988 N 0 0 -2.3889 0.8030 -1.5264 C 0 0 -0.9036 0.7693 -1.1588 C 0 0 -0.4072 -0.6384 -0.8060 C 0 0 1.0990 -0.6903 -0.5136 C 0 0 1.4699 -0.6047 0.9753 C 0 0 3 0 0 0 2.9726 -0.7398 1.1338 C 0 0 3.7590 0.1628 1.3825 O 0 0 3.3541 -2.0316 0.9526 O 0 0 1.0779 0.6649 1.5818 N 0 0 -3.0797 1.0813 0.3735 H 0 0 -4.2152 0.5371 -0.6638 H 0 0 -2.6549 1.8129 -1.8575 H 0 0 -2.5841 0.1227 -2.3623 H 0 0 -0.7181 1.4654 -0.3345 H 0 0 -0.3312 1.1442 -2.0165 H 0 0 -0.6072 -1.2887 -1.6675 H 0 0 -0.9703 -1.0565 0.0361 H 0 0 1.6304 0.0797 -1.0882 H 0 0 1.4732 -1.6496 -0.8966 H 0 0 0.9931 -1.4151 1.5392 H 0 0 4.3243 -2.1409 1.0466 H 0 0 0.0619 0.7422 1.5852 H 0 0 1.3564 0.6752 2.5629 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 100 > 5.10612 > 3.2712 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6819 -0.3540 -2.6599 N 0 0 -1.6898 0.7849 -1.7496 C 0 0 -0.6361 0.6539 -0.6459 C 0 0 -0.8962 -0.5190 0.3032 C 0 0 -0.0381 -0.5058 1.5772 C 0 0 1.4480 -0.8167 1.3513 C 0 0 3 0 0 0 2.2109 0.3799 0.8238 C 0 0 2.2132 1.4969 1.3220 O 0 0 2.9210 0.0499 -0.2848 O 0 0 2.0738 -1.1656 2.6277 N 0 0 -2.3933 -0.2167 -3.3768 H 0 0 -1.9479 -1.2000 -2.1583 H 0 0 -2.6870 0.8963 -1.3095 H 0 0 -1.4859 1.6931 -2.3273 H 0 0 -0.6254 1.5887 -0.0723 H 0 0 0.3501 0.5512 -1.1106 H 0 0 -1.9488 -0.4920 0.6129 H 0 0 -0.7484 -1.4705 -0.2210 H 0 0 -0.4586 -1.2699 2.2457 H 0 0 -0.1641 0.4558 2.0913 H 0 0 1.5517 -1.6651 0.6661 H 0 0 3.4254 0.8148 -0.6351 H 0 0 3.0682 -1.3428 2.4921 H 0 0 2.0002 -0.3862 3.2805 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 101 > 5.10993 > 3.27501 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1036 1.5477 -1.4111 N 0 0 -1.6828 1.2650 -1.5841 C 0 0 -1.2503 0.0731 -0.7287 C 0 0 0.2403 -0.2277 -0.9189 C 0 0 0.7255 -1.4400 -0.1084 C 0 0 1.3066 -1.1410 1.2834 C 0 0 3 0 0 0 2.5586 -0.2865 1.2112 C 0 0 2.6827 0.8502 1.6446 O 0 0 3.5647 -0.9633 0.5987 O 0 0 0.3470 -0.4877 2.1695 N 0 0 -3.2980 1.7287 -0.4269 H 0 0 -3.6479 0.7210 -1.6552 H 0 0 -1.4881 1.0632 -2.6430 H 0 0 -1.1080 2.1563 -1.3103 H 0 0 -1.4687 0.2830 0.3230 H 0 0 -1.8369 -0.8116 -1.0069 H 0 0 0.8404 0.6608 -0.6937 H 0 0 0.4033 -0.4485 -1.9820 H 0 0 -0.0864 -2.1726 -0.0149 H 0 0 1.5069 -1.9362 -0.6992 H 0 0 1.5901 -2.0887 1.7573 H 0 0 4.3852 -0.4280 0.5475 H 0 0 0.1497 0.4549 1.8363 H 0 0 0.7547 -0.3793 3.0976 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 102 > 5.36418 > 3.52926 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.4166 1.5432 -1.4080 N 0 0 -2.5758 0.3518 -1.4542 C 0 0 -1.1761 0.6441 -0.9114 C 0 0 -0.2921 -0.6058 -0.9706 C 0 0 1.1369 -0.3635 -0.4672 C 0 0 1.3668 -0.7150 1.0111 C 0 0 3 0 0 0 2.8289 -0.5187 1.3642 C 0 0 3.3024 0.4144 1.9969 O 0 0 3.5783 -1.5362 0.8639 O 0 0 0.5864 0.1055 1.9326 N 0 0 -2.9783 2.2910 -1.9447 H 0 0 -3.4727 1.8843 -0.4490 H 0 0 -2.5160 0.0004 -2.4899 H 0 0 -3.0517 -0.4411 -0.8671 H 0 0 -1.2542 1.0110 0.1168 H 0 0 -0.7117 1.4441 -1.5019 H 0 0 -0.7574 -1.4327 -0.4211 H 0 0 -0.2315 -0.9245 -2.0194 H 0 0 1.4474 0.6695 -0.6715 H 0 0 1.8068 -0.9934 -1.0683 H 0 0 1.1148 -1.7648 1.2022 H 0 0 4.5295 -1.4258 1.0766 H 0 0 -0.4052 -0.0982 1.8194 H 0 0 0.7021 1.0917 1.7015 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 103 > 5.37704 > 3.54212 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2574 0.1825 -1.2258 N 0 0 -2.2227 1.0667 -1.7493 C 0 0 -0.8148 0.6835 -1.2843 C 0 0 -0.6166 0.8242 0.2281 C 0 0 0.8446 0.6614 0.6675 C 0 0 1.4904 -0.6909 0.3367 C 0 0 3 0 0 0 2.9387 -0.6878 0.7762 C 0 0 3.8867 -0.5933 0.0072 O 0 0 3.0768 -0.7592 2.1236 O 0 0 0.8204 -1.8129 0.9897 N 0 0 -3.2912 0.2515 -0.2100 H 0 0 -3.0179 -0.7860 -1.4347 H 0 0 -2.4497 2.0981 -1.4584 H 0 0 -2.2587 1.0294 -2.8436 H 0 0 -0.0960 1.3300 -1.8028 H 0 0 -0.5995 -0.3445 -1.5984 H 0 0 -1.2446 0.1035 0.7630 H 0 0 -0.9534 1.8204 0.5416 H 0 0 0.8953 0.8407 1.7500 H 0 0 1.4414 1.4617 0.2095 H 0 0 1.4834 -0.8630 -0.7453 H 0 0 4.0190 -0.7371 2.3956 H 0 0 -0.1452 -1.8719 0.6700 H 0 0 1.2620 -2.6871 0.7058 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 104 > 5.41361 > 3.57869 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.6581 1.0103 -2.8876 N 0 0 -1.9250 0.2911 -1.6474 C 0 0 -0.7178 0.3780 -0.7127 C 0 0 -0.9800 -0.3711 0.5948 C 0 0 0.0976 -0.1738 1.6706 C 0 0 1.4432 -0.8464 1.3594 C 0 0 3 0 0 0 2.2904 -0.1171 0.3388 C 0 0 2.8627 -0.6648 -0.5947 O 0 0 2.3852 1.2108 0.5954 O 0 0 2.2695 -0.9371 2.5648 N 0 0 -2.4501 0.8997 -3.5194 H 0 0 -0.8560 0.5951 -3.3598 H 0 0 -2.1522 -0.7560 -1.8761 H 0 0 -2.8070 0.7271 -1.1664 H 0 0 -0.4924 1.4296 -0.4967 H 0 0 0.1542 -0.0496 -1.2184 H 0 0 -1.9332 -0.0233 1.0136 H 0 0 -1.1035 -1.4415 0.3894 H 0 0 -0.3036 -0.6079 2.5968 H 0 0 0.2233 0.8980 1.8675 H 0 0 1.2661 -1.8608 0.9839 H 0 0 2.9507 1.6697 -0.0617 H 0 0 1.7782 -1.4812 3.2733 H 0 0 2.3936 -0.0079 2.9667 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 105 > 5.44674 > 3.61182 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.2521 0.2689 -0.5130 N 0 0 -1.9285 -0.2565 -0.8293 C 0 0 -0.9882 0.8830 -1.2247 C 0 0 0.4270 0.3985 -1.5542 C 0 0 1.4632 0.5463 -0.4305 C 0 0 1.2483 -0.3619 0.7885 C 0 0 3 0 0 0 2.5868 -0.7224 1.4141 C 0 0 3.0543 -0.2283 2.4319 O 0 0 3.2388 -1.6763 0.6963 O 0 0 0.4553 0.3025 1.8221 N 0 0 -3.6364 0.7457 -1.3278 H 0 0 -3.8834 -0.5053 -0.3112 H 0 0 -2.0146 -0.9735 -1.6535 H 0 0 -1.5495 -0.8008 0.0387 H 0 0 -1.3982 1.3615 -2.1246 H 0 0 -0.9606 1.6609 -0.4529 H 0 0 0.4114 -0.6375 -1.9135 H 0 0 0.7917 1.0030 -2.3954 H 0 0 2.4449 0.3346 -0.8753 H 0 0 1.5153 1.5986 -0.1197 H 0 0 0.7469 -1.2955 0.5093 H 0 0 2.7656 -1.9927 -0.1028 H 0 0 -0.4532 0.5730 1.4530 H 0 0 0.2694 -0.3497 2.5833 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 106 > 5.61803 > 3.78311 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1820 1.7137 -2.3064 N 0 0 -1.3012 0.9770 -1.0516 C 0 0 -0.7050 -0.4246 -1.1830 C 0 0 -0.8749 -1.2787 0.0760 C 0 0 -0.2067 -0.7666 1.3603 C 0 0 1.3257 -0.8575 1.3640 C 0 0 3 0 0 0 1.9736 0.2712 0.5909 C 0 0 1.8102 1.4643 0.8044 O 0 0 2.7885 -0.2132 -0.3804 O 0 0 1.8171 -0.7418 2.7387 N 0 0 -0.2006 1.7691 -2.5768 H 0 0 -1.6480 1.1968 -3.0513 H 0 0 -2.3595 0.9141 -0.7768 H 0 0 -0.7938 1.5480 -0.2693 H 0 0 0.3509 -0.3662 -1.4641 H 0 0 -1.2063 -0.9478 -2.0084 H 0 0 -1.9497 -1.3834 0.2738 H 0 0 -0.5072 -2.2904 -0.1364 H 0 0 -0.5416 0.2534 1.5823 H 0 0 -0.5915 -1.3931 2.1774 H 0 0 1.6458 -1.8251 0.9625 H 0 0 3.2198 0.5076 -0.8869 H 0 0 1.5434 0.1564 3.1355 H 0 0 2.8359 -0.7692 2.7486 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 107 > 5.64287 > 3.80795 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.3782 0.0187 -2.5211 N 0 0 -2.4143 0.4084 -1.5755 C 0 0 -1.8805 1.0836 -0.3078 C 0 0 -1.0129 0.1837 0.5826 C 0 0 0.4897 0.3444 0.3173 C 0 0 1.3560 -0.6354 1.1227 C 0 0 3 0 0 0 2.8083 -0.5010 0.7081 C 0 0 3.6974 0.0431 1.3472 O 0 0 3.0089 -1.0759 -0.5070 O 0 0 1.2818 -0.3739 2.5597 N 0 0 -0.7962 -0.7116 -2.1143 H 0 0 -0.7609 0.8095 -2.7001 H 0 0 -3.0052 -0.4749 -1.3088 H 0 0 -3.0964 1.1008 -2.0814 H 0 0 -1.3451 2.0060 -0.5638 H 0 0 -2.7553 1.3918 0.2797 H 0 0 -1.2122 0.4606 1.6249 H 0 0 -1.3119 -0.8653 0.4729 H 0 0 0.6949 0.2044 -0.7492 H 0 0 0.7896 1.3771 0.5420 H 0 0 1.0428 -1.6705 0.9428 H 0 0 3.9429 -0.9980 -0.7966 H 0 0 0.3273 -0.5117 2.8881 H 0 0 1.8494 -1.0569 3.0607 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 108 > 5.67566 > 3.84074 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.1277 -0.0749 -2.8964 N 0 0 -1.3796 0.8850 -1.8284 C 0 0 -0.4705 0.6583 -0.6169 C 0 0 -0.7198 -0.6790 0.0856 C 0 0 -0.0363 -0.8141 1.4549 C 0 0 1.4931 -0.9436 1.3948 C 0 0 3 0 0 0 2.2178 0.3564 1.1196 C 0 0 3.1210 0.4770 0.3018 O 0 0 1.7886 1.3704 1.9105 O 0 0 2.0102 -1.4249 2.6769 N 0 0 -1.3625 -1.0145 -2.5801 H 0 0 -1.7499 0.1219 -3.6794 H 0 0 -1.2040 1.8934 -2.2186 H 0 0 -2.4317 0.8314 -1.5273 H 0 0 0.5733 0.7246 -0.9418 H 0 0 -0.6392 1.4771 0.0931 H 0 0 -0.4036 -1.5087 -0.5574 H 0 0 -1.7997 -0.7975 0.2412 H 0 0 -0.4465 -1.7220 1.9186 H 0 0 -0.3420 0.0197 2.0991 H 0 0 1.7668 -1.6607 0.6121 H 0 0 2.2780 2.2022 1.7351 H 0 0 3.0086 -1.6145 2.5942 H 0 0 1.5736 -2.3161 2.9098 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 109 > 5.7034 > 3.86848 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9506 -0.9680 -1.2869 N 0 0 -1.1405 0.1497 -1.7544 C 0 0 -1.2656 1.3663 -0.8387 C 0 0 -0.8258 1.1619 0.6178 C 0 0 0.6717 0.8701 0.7919 C 0 0 1.0383 -0.6177 0.8987 C 0 0 3 0 0 0 2.5451 -0.7792 0.8452 C 0 0 3.2835 -1.0155 1.7906 O 0 0 2.9922 -0.6176 -0.4282 O 0 0 0.5791 -1.1934 2.1633 N 0 0 -2.9296 -0.6882 -1.2435 H 0 0 -1.8996 -1.7291 -1.9627 H 0 0 -1.4721 0.4282 -2.7612 H 0 0 -0.0951 -0.1608 -1.8411 H 0 0 -2.3107 1.7029 -0.8359 H 0 0 -0.6850 2.1899 -1.2732 H 0 0 -1.4475 0.4016 1.1008 H 0 0 -1.0406 2.1013 1.1444 H 0 0 1.0132 1.3741 1.7075 H 0 0 1.2354 1.3458 -0.0208 H 0 0 0.6090 -1.2043 0.0820 H 0 0 3.9666 -0.7146 -0.4867 H 0 0 -0.4363 -1.1412 2.2222 H 0 0 0.8098 -2.1862 2.1901 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 110 > 5.82472 > 3.9898 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0047 2.0975 -0.1281 N 0 0 -1.4053 1.4159 -1.2691 C 0 0 -0.2999 0.4420 -0.8506 C 0 0 -0.8126 -0.7377 -0.0212 C 0 0 0.2269 -1.8449 0.2254 C 0 0 1.4732 -1.4769 1.0502 C 0 0 3 0 0 0 2.5206 -0.7241 0.2501 C 0 0 2.6859 -0.8347 -0.9581 O 0 0 3.3279 0.0380 1.0302 O 0 0 1.1175 -0.7236 2.2512 N 0 0 -2.7237 2.7395 -0.4596 H 0 0 -2.4833 1.4227 0.4665 H 0 0 -0.9768 2.1702 -1.9379 H 0 0 -2.1830 0.8870 -1.8310 H 0 0 0.4660 0.9919 -0.2922 H 0 0 0.1762 0.0602 -1.7617 H 0 0 -1.6614 -1.1936 -0.5471 H 0 0 -1.2053 -0.3839 0.9387 H 0 0 0.5322 -2.2627 -0.7423 H 0 0 -0.2934 -2.6572 0.7515 H 0 0 1.9587 -2.4107 1.3615 H 0 0 4.0213 0.4906 0.5043 H 0 0 0.4469 -1.2572 2.8030 H 0 0 1.9420 -0.6082 2.8394 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 111 > 5.83652 > 4.0016 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1204 1.7756 -1.0255 N 0 0 -1.4141 0.8033 -1.8509 C 0 0 -0.3030 0.0839 -1.0806 C 0 0 -0.8261 -0.7996 0.0544 C 0 0 0.2369 -1.7038 0.7021 C 0 0 1.4038 -1.0155 1.4326 C 0 0 3 0 0 0 2.4748 -0.4936 0.4922 C 0 0 2.7330 -0.9746 -0.6039 O 0 0 3.1898 0.5278 1.0276 O 0 0 0.9311 0.0579 2.3048 N 0 0 -2.8401 2.2321 -1.5848 H 0 0 -2.6116 1.2983 -0.2713 H 0 0 -2.1277 0.0759 -2.2535 H 0 0 -0.9699 1.3291 -2.7031 H 0 0 0.2534 -0.5378 -1.7924 H 0 0 0.3972 0.8294 -0.6872 H 0 0 -1.6150 -1.4511 -0.3433 H 0 0 -1.3018 -0.1836 0.8256 H 0 0 -0.2868 -2.3366 1.4319 H 0 0 0.6286 -2.3885 -0.0608 H 0 0 1.9030 -1.7692 2.0548 H 0 0 3.9002 0.8314 0.4232 H 0 0 0.2436 -0.3119 2.9601 H 0 0 1.7051 0.4050 2.8702 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 112 > 5.83654 > 4.00162 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3693 1.5153 -0.6976 N 0 0 -2.2801 0.3458 -1.5608 C 0 0 -0.8358 -0.0471 -1.8796 C 0 0 -0.0773 -0.7513 -0.7470 C 0 0 0.2900 0.1550 0.4335 C 0 0 1.1880 -0.5595 1.4543 C 0 0 3 0 0 0 2.5539 -0.9053 0.9023 C 0 0 3.0438 -2.0266 0.9368 O 0 0 3.1906 0.1721 0.3801 O 0 0 1.4082 0.2863 2.6262 N 0 0 -1.9077 2.3074 -1.1425 H 0 0 -3.3469 1.7796 -0.5837 H 0 0 -2.7992 0.5718 -2.4992 H 0 0 -2.8056 -0.4941 -1.0941 H 0 0 -0.2686 0.8270 -2.2233 H 0 0 -0.8669 -0.7407 -2.7302 H 0 0 0.8409 -1.1661 -1.1806 H 0 0 -0.6642 -1.6051 -0.3871 H 0 0 -0.6280 0.4685 0.9430 H 0 0 0.7769 1.0639 0.0586 H 0 0 0.7042 -1.4898 1.7749 H 0 0 4.0782 -0.0611 0.0337 H 0 0 0.5115 0.5375 3.0408 H 0 0 1.9115 -0.2404 3.3396 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 113 > 5.88595 > 4.05103 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4889 2.0282 -0.7048 N 0 0 -1.5093 0.9764 -1.7118 C 0 0 -1.5970 -0.4252 -1.1033 C 0 0 -0.3003 -0.9524 -0.4756 C 0 0 0.0976 -0.2643 0.8350 C 0 0 1.2465 -0.9946 1.5448 C 0 0 3 0 0 0 2.5295 -0.9809 0.7432 C 0 0 3.1045 -1.9873 0.3499 O 0 0 2.9758 0.2772 0.5027 O 0 0 1.5426 -0.3854 2.8413 N 0 0 -1.5098 2.9379 -1.1635 H 0 0 -2.3318 1.9749 -0.1345 H 0 0 -2.3806 1.1357 -2.3572 H 0 0 -0.6186 1.0583 -2.3437 H 0 0 -2.4145 -0.4745 -0.3731 H 0 0 -1.8715 -1.1156 -1.9118 H 0 0 -0.4398 -2.0234 -0.2803 H 0 0 0.5145 -0.8718 -1.2050 H 0 0 0.3877 0.7728 0.6338 H 0 0 -0.7749 -0.2331 1.5002 H 0 0 0.9704 -2.0416 1.7155 H 0 0 3.8065 0.2759 -0.0187 H 0 0 1.7597 0.6031 2.7148 H 0 0 0.7079 -0.4116 3.4262 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 114 > 6.00787 > 4.17295 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0933 2.0713 -1.1801 N 0 0 -1.3828 0.8354 -1.4868 C 0 0 -0.7674 0.2465 -0.2165 C 0 0 -0.0177 -1.0517 -0.5208 C 0 0 0.4486 -1.8339 0.7165 C 0 0 1.5465 -1.2043 1.5857 C 0 0 3 0 0 0 2.7776 -0.8773 0.7675 C 0 0 3.5574 -1.7272 0.3537 O 0 0 2.9100 0.4411 0.4860 O 0 0 1.0918 -0.0267 2.3195 N 0 0 -1.4434 2.7538 -0.7918 H 0 0 -2.4524 2.4776 -2.0430 H 0 0 -0.6009 1.0396 -2.2266 H 0 0 -2.0854 0.1225 -1.9315 H 0 0 -1.5560 0.0532 0.5212 H 0 0 -0.0810 0.9814 0.2172 H 0 0 0.8348 -0.8413 -1.1773 H 0 0 -0.6835 -1.7127 -1.0910 H 0 0 0.8224 -2.8034 0.3595 H 0 0 -0.4232 -2.0644 1.3430 H 0 0 1.8594 -1.9402 2.3371 H 0 0 3.7001 0.6191 -0.0673 H 0 0 0.2794 -0.2681 2.8855 H 0 0 1.8159 0.2728 2.9714 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 115 > 6.04124 > 4.20632 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3469 1.6736 -1.5389 N 0 0 -1.5018 0.4964 -1.7009 C 0 0 -0.8812 0.0990 -0.3606 C 0 0 0.0073 -1.1369 -0.5118 C 0 0 0.4993 -1.7467 0.8103 C 0 0 1.4811 -0.9176 1.6529 C 0 0 3 0 0 0 2.6947 -0.5056 0.8429 C 0 0 3.4164 -1.3040 0.2562 O 0 0 2.9146 0.8303 0.8208 O 0 0 0.8413 0.2445 2.2645 N 0 0 -1.7866 2.4548 -1.2004 H 0 0 -2.7110 1.9559 -2.4479 H 0 0 -0.7157 0.7112 -2.4331 H 0 0 -2.1092 -0.3257 -2.0943 H 0 0 -1.6750 -0.1038 0.3688 H 0 0 -0.2891 0.9393 0.0175 H 0 0 0.8605 -0.8997 -1.1581 H 0 0 -0.5633 -1.9150 -1.0358 H 0 0 0.9921 -2.6965 0.5613 H 0 0 -0.3696 -2.0173 1.4246 H 0 0 1.8549 -1.5442 2.4721 H 0 0 3.7044 1.0618 0.2871 H 0 0 0.0477 -0.0577 2.8281 H 0 0 1.4921 0.6961 2.9059 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 116 > 6.08548 > 4.25056 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2986 0.4655 0.1870 N 0 0 -1.7144 1.0050 -1.0322 C 0 0 -0.1838 0.9836 -1.0235 C 0 0 0.4550 -0.3911 -1.2523 C 0 0 0.3136 -1.4554 -0.1545 C 0 0 1.0671 -1.2225 1.1635 C 0 0 3 0 0 0 2.5563 -1.0619 0.9282 C 0 0 3.2985 -2.0085 0.6896 O 0 0 2.9955 0.2204 0.9482 O 0 0 0.5557 -0.0975 1.9387 N 0 0 -1.9887 1.0152 0.9872 H 0 0 -3.3123 0.5627 0.1493 H 0 0 -2.0935 0.4472 -1.8953 H 0 0 -2.0516 2.0417 -1.1454 H 0 0 0.2054 1.4572 -0.1171 H 0 0 0.1475 1.6277 -1.8495 H 0 0 1.5207 -0.2403 -1.4639 H 0 0 0.0331 -0.8088 -2.1761 H 0 0 -0.7449 -1.6445 0.0536 H 0 0 0.6916 -2.3952 -0.5816 H 0 0 0.9484 -2.1153 1.7905 H 0 0 2.2955 0.8839 1.1272 H 0 0 -0.4399 -0.2283 2.1130 H 0 0 1.0039 -0.0789 2.8543 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 117 > 6.12134 > 4.28642 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.3374 1.6979 -0.5964 N 0 0 -1.7546 0.7775 -1.5653 C 0 0 -0.5395 0.0407 -0.9954 C 0 0 -0.8907 -0.8615 0.1902 C 0 0 0.2573 -1.7671 0.6665 C 0 0 1.5201 -1.0901 1.2281 C 0 0 3 0 0 0 2.4362 -0.5390 0.1501 C 0 0 2.5531 -1.0161 -0.9716 O 0 0 3.1843 0.5078 0.5799 O 0 0 1.1903 -0.0557 2.2074 N 0 0 -3.0958 2.2172 -1.0366 H 0 0 -1.6415 2.3880 -0.3171 H 0 0 -2.5160 0.0565 -1.8818 H 0 0 -1.4489 1.3414 -2.4535 H 0 0 -0.1034 -0.5685 -1.7962 H 0 0 0.2169 0.7765 -0.7010 H 0 0 -1.2588 -0.2597 1.0289 H 0 0 -1.7243 -1.5136 -0.1017 H 0 0 -0.1537 -2.4118 1.4557 H 0 0 0.5347 -2.4407 -0.1543 H 0 0 2.1086 -1.8600 1.7429 H 0 0 3.7939 0.8308 -0.1174 H 0 0 0.7269 0.7265 1.7473 H 0 0 2.0480 0.3200 2.6105 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 118 > 6.15956 > 4.32464 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.0588 1.5812 -2.0096 N 0 0 -2.2082 0.9697 -1.3571 C 0 0 -1.9562 -0.4844 -0.9515 C 0 0 -1.0559 -0.6788 0.2757 C 0 0 0.4211 -0.3506 0.0365 C 0 0 1.3336 -0.8273 1.1764 C 0 0 3 0 0 0 2.7865 -0.6375 0.8014 C 0 0 3.5703 -1.5572 0.6057 O 0 0 3.1260 0.6706 0.6849 O 0 0 1.0984 -0.1109 2.4275 N 0 0 -0.8142 1.0502 -2.8443 H 0 0 -1.3066 2.5173 -2.3270 H 0 0 -3.0546 1.0001 -2.0527 H 0 0 -2.4884 1.5628 -0.4800 H 0 0 -1.5606 -1.0549 -1.8011 H 0 0 -2.9309 -0.9309 -0.7145 H 0 0 -1.1365 -1.7300 0.5808 H 0 0 -1.4462 -0.0804 1.1072 H 0 0 0.5437 0.7302 -0.0990 H 0 0 0.7499 -0.8203 -0.8997 H 0 0 1.1759 -1.8985 1.3502 H 0 0 4.0673 0.7822 0.4326 H 0 0 0.1367 -0.2530 2.7321 H 0 0 1.6857 -0.5038 3.1626 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 119 > 6.3954 > 4.56048 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4943 1.4666 -2.3239 N 0 0 -2.2377 0.5893 -1.4275 C 0 0 -1.3861 0.1049 -0.2498 C 0 0 -0.2132 -0.7842 -0.6766 C 0 0 0.4608 -1.5506 0.4746 C 0 0 1.3685 -0.7540 1.4283 C 0 0 3 0 0 0 2.5516 -0.1198 0.7187 C 0 0 2.9979 -0.4810 -0.3623 O 0 0 3.1324 0.8579 1.4607 O 0 0 0.6325 0.2715 2.1604 N 0 0 -0.7320 0.9503 -2.7603 H 0 0 -2.1037 1.7650 -3.0845 H 0 0 -2.6268 -0.2664 -1.9904 H 0 0 -3.0999 1.1408 -1.0371 H 0 0 -2.0366 -0.4553 0.4329 H 0 0 -1.0199 0.9782 0.3000 H 0 0 0.5288 -0.1923 -1.2223 H 0 0 -0.5912 -1.5327 -1.3853 H 0 0 1.0702 -2.3441 0.0207 H 0 0 -0.3115 -2.0681 1.0589 H 0 0 1.7900 -1.4595 2.1553 H 0 0 3.9172 1.2382 1.0116 H 0 0 -0.1456 -0.1565 2.6606 H 0 0 1.2349 0.6850 2.8712 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 120 > 6.45129 > 4.61637 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -3.1572 1.4255 -1.7051 N 0 0 -2.7161 0.2215 -1.0091 C 0 0 -1.2045 0.2443 -0.7739 C 0 0 -0.7443 -1.0149 -0.0374 C 0 0 0.7782 -1.1702 0.0707 C 0 0 1.4738 -0.1432 0.9756 C 0 0 3 0 0 0 2.8423 -0.6393 1.3915 C 0 0 3.1766 -0.8462 2.5505 O 0 0 3.6640 -0.8312 0.3292 O 0 0 1.6488 1.1559 0.3341 N 0 0 -2.6610 1.5078 -2.5918 H 0 0 -2.8963 2.2482 -1.1624 H 0 0 -3.2472 0.1485 -0.0539 H 0 0 -2.9946 -0.6539 -1.6056 H 0 0 -0.6813 0.3211 -1.7350 H 0 0 -0.9499 1.1334 -0.1868 H 0 0 -1.1306 -1.8948 -0.5677 H 0 0 -1.1870 -1.0379 0.9660 H 0 0 1.2191 -1.1584 -0.9350 H 0 0 0.9767 -2.1757 0.4663 H 0 0 0.8854 -0.0072 1.8906 H 0 0 4.5484 -1.1529 0.6061 H 0 0 2.1473 1.7896 0.9573 H 0 0 2.2202 1.0589 -0.5042 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 121 > 6.52679 > 4.69187 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.5008 1.5940 -1.4331 N 0 0 -1.9768 0.3910 -0.7949 C 0 0 -0.5671 0.0946 -1.3049 C 0 0 0.0232 -1.2015 -0.7425 C 0 0 0.1766 -1.3013 0.7833 C 0 0 1.1923 -0.3661 1.4562 C 0 0 3 0 0 0 2.5740 -0.5337 0.8597 C 0 0 3.2878 -1.5062 1.0749 O 0 0 2.9291 0.4675 0.0192 O 0 0 0.7909 1.0371 1.4279 N 0 0 -2.5435 1.4568 -2.4421 H 0 0 -3.4599 1.7489 -1.1252 H 0 0 -2.6420 -0.4523 -1.0104 H 0 0 -1.9749 0.5471 0.2874 H 0 0 0.1004 0.9382 -1.0997 H 0 0 -0.5966 -0.0029 -2.3986 H 0 0 0.9956 -1.3766 -1.2182 H 0 0 -0.6170 -2.0329 -1.0662 H 0 0 0.4843 -2.3334 1.0021 H 0 0 -0.8028 -1.1841 1.2629 H 0 0 1.2755 -0.6475 2.5135 H 0 0 3.8161 0.3186 -0.3721 H 0 0 -0.1238 1.1405 1.8653 H 0 0 1.4387 1.5914 1.9865 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 122 > 6.67983 > 4.84491 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.5103 0.6594 -2.2033 N 0 0 -1.7778 0.8564 -1.5144 C 0 0 -1.8561 0.1069 -0.1820 C 0 0 -1.0359 0.7164 0.9616 C 0 0 0.4903 0.6381 0.8415 C 0 0 1.0718 -0.7718 0.6716 C 0 0 3 0 0 0 2.5717 -0.6877 0.4892 C 0 0 3.1393 -0.8385 -0.5852 O 0 0 3.2228 -0.3824 1.6391 O 0 0 0.8000 -1.6354 1.8184 N 0 0 -0.3706 -0.3328 -2.3891 H 0 0 -0.5425 1.1195 -3.1120 H 0 0 -2.5834 0.5007 -2.1669 H 0 0 -1.9417 1.9274 -1.3534 H 0 0 -1.6039 -0.9506 -0.3206 H 0 0 -2.9077 0.1197 0.1343 H 0 0 -1.3408 0.2287 1.8959 H 0 0 -1.3182 1.7710 1.0749 H 0 0 0.9186 1.1013 1.7416 H 0 0 0.8267 1.2748 0.0146 H 0 0 0.6667 -1.2515 -0.2255 H 0 0 4.1914 -0.3112 1.5021 H 0 0 -0.2060 -1.7496 1.9333 H 0 0 1.1685 -2.5689 1.6385 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 123 > 6.75856 > 4.92364 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.4651 1.5072 -1.8782 N 0 0 -2.1528 0.2827 -1.4870 C 0 0 -1.4832 -0.3891 -0.2858 C 0 0 -0.0624 -0.8815 -0.5916 C 0 0 0.5837 -1.6283 0.5875 C 0 0 1.4720 -0.7891 1.5247 C 0 0 3 0 0 0 2.7571 -0.3255 0.8624 C 0 0 3.1204 -0.6154 -0.2690 O 0 0 3.5100 0.4235 1.7104 O 0 0 0.7941 0.3774 2.0791 N 0 0 -1.4620 2.1631 -1.0981 H 0 0 -1.9817 1.9598 -2.6311 H 0 0 -2.1757 -0.4066 -2.3380 H 0 0 -3.1910 0.5228 -1.2324 H 0 0 -1.4800 0.3043 0.5614 H 0 0 -2.1006 -1.2450 0.0146 H 0 0 -0.1259 -1.5789 -1.4370 H 0 0 0.5730 -0.0529 -0.9209 H 0 0 1.2054 -2.4318 0.1698 H 0 0 -0.1944 -2.1284 1.1783 H 0 0 1.7778 -1.4410 2.3528 H 0 0 4.3532 0.7052 1.2959 H 0 0 -0.0803 0.0888 2.5161 H 0 0 0.5392 1.0226 1.3329 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 124 > 6.91155 > 5.07663 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.9354 1.9939 -1.0799 N 0 0 -0.7762 1.1087 -1.1057 C 0 0 -1.1889 -0.3149 -0.7302 C 0 0 -0.0059 -1.2901 -0.7418 C 0 0 0.4518 -1.7866 0.6393 C 0 0 1.2065 -0.7947 1.5372 C 0 0 3 0 0 0 2.4043 -0.1750 0.8446 C 0 0 2.5870 1.0168 0.6409 O 0 0 3.2986 -1.1342 0.4889 O 0 0 0.3468 0.2804 2.0236 N 0 0 -2.3271 2.0179 -0.1393 H 0 0 -1.6379 2.9458 -1.2895 H 0 0 -0.0160 1.4921 -0.4202 H 0 0 -0.3462 1.1189 -2.1132 H 0 0 -1.9235 -0.6613 -1.4699 H 0 0 -1.7034 -0.3332 0.2375 H 0 0 0.8410 -0.8819 -1.3049 H 0 0 -0.3275 -2.1806 -1.2989 H 0 0 1.1100 -2.6492 0.4670 H 0 0 -0.4146 -2.1855 1.1834 H 0 0 1.5837 -1.3306 2.4170 H 0 0 4.0869 -0.7512 0.0484 H 0 0 -0.4518 -0.1161 2.5175 H 0 0 0.8526 0.8436 2.7064 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 125 > 6.96117 > 5.12625 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8332 1.9976 -1.8138 N 0 0 -1.0600 1.0770 -0.7046 C 0 0 -0.6498 -0.3475 -1.0807 C 0 0 -0.8449 -1.3345 0.0751 C 0 0 0.4506 -1.8614 0.7143 C 0 0 1.2991 -0.8764 1.5342 C 0 0 3 0 0 0 2.0894 0.1111 0.6986 C 0 0 2.0771 1.3285 0.8131 O 0 0 2.8889 -0.5393 -0.1867 O 0 0 0.4907 -0.1328 2.4983 N 0 0 0.1522 1.9800 -2.0749 H 0 0 -1.3449 1.6759 -2.6347 H 0 0 -0.5028 1.4298 0.1666 H 0 0 -2.1224 1.1030 -0.4380 H 0 0 -1.2815 -0.6730 -1.9184 H 0 0 0.3803 -0.3749 -1.4520 H 0 0 -1.3689 -2.2111 -0.3298 H 0 0 -1.5133 -0.9236 0.8405 H 0 0 1.0647 -2.3236 -0.0686 H 0 0 0.1607 -2.6824 1.3851 H 0 0 2.0410 -1.4520 2.1026 H 0 0 3.4260 0.0856 -0.7189 H 0 0 1.0992 0.4035 3.1159 H 0 0 -0.0163 -0.7853 3.0949 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 126 > 7.24581 > 5.41089 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.2372 1.7864 -1.1603 N 0 0 -2.4314 0.3567 -1.3684 C 0 0 -1.1299 -0.3713 -1.7132 C 0 0 -0.3240 -0.8948 -0.5175 C 0 0 0.2208 0.1889 0.4172 C 0 0 1.1801 -0.3831 1.4714 C 0 0 3 0 0 0 2.4610 -0.9241 0.8742 C 0 0 2.8645 -2.0684 1.0354 O 0 0 3.1244 0.0065 0.1440 O 0 0 1.5670 0.6377 2.4450 N 0 0 -3.1315 2.2186 -0.9319 H 0 0 -1.6302 1.9537 -0.3621 H 0 0 -2.9068 -0.0915 -0.4892 H 0 0 -3.1275 0.2405 -2.2067 H 0 0 -1.3917 -1.2424 -2.3285 H 0 0 -0.4920 0.2594 -2.3453 H 0 0 0.5092 -1.4834 -0.9200 H 0 0 -0.9443 -1.5920 0.0595 H 0 0 0.7170 0.9679 -0.1749 H 0 0 -0.6202 0.6602 0.9387 H 0 0 0.6892 -1.2031 2.0082 H 0 0 3.9550 -0.3518 -0.2353 H 0 0 1.9817 1.4340 1.9613 H 0 0 0.7329 0.9993 2.9066 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 127 > 7.25034 > 5.41542 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8740 1.9412 -1.3437 N 0 0 -0.7974 0.9584 -1.2736 C 0 0 -1.2859 -0.3461 -0.6410 C 0 0 -0.1775 -1.4008 -0.5436 C 0 0 0.3251 -1.6978 0.8786 C 0 0 1.2024 -0.6358 1.5585 C 0 0 3 0 0 0 2.3988 -0.2408 0.7153 C 0 0 2.6549 0.8809 0.3016 O 0 0 3.1982 -1.3160 0.4885 O 0 0 0.4543 0.5723 1.8939 N 0 0 -2.2311 2.1225 -0.4061 H 0 0 -2.6563 1.5538 -1.8700 H 0 0 0.0320 1.3859 -0.7045 H 0 0 -0.4282 0.7688 -2.2875 H 0 0 -1.7398 -0.1611 0.3393 H 0 0 -2.0871 -0.7515 -1.2739 H 0 0 0.6612 -1.1596 -1.2065 H 0 0 -0.5935 -2.3424 -0.9270 H 0 0 -0.5338 -1.9291 1.5225 H 0 0 0.9073 -2.6279 0.8244 H 0 0 1.5912 -1.0473 2.4982 H 0 0 3.9844 -1.0782 -0.0477 H 0 0 1.0395 1.1972 2.4472 H 0 0 -0.3407 0.3304 2.4840 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 128 > 7.39903 > 5.56411 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.8771 1.5952 -0.5828 N 0 0 -2.1086 0.3666 -0.4157 C 0 0 -1.0296 0.2664 -1.4952 C 0 0 -0.1675 -0.9920 -1.3519 C 0 0 1.2117 -0.7856 -0.7090 C 0 0 1.1990 -0.3918 0.7738 C 0 0 3 0 0 0 2.5373 -0.7161 1.4113 C 0 0 3.4265 0.0818 1.6718 O 0 0 2.6346 -2.0490 1.6574 O 0 0 0.9560 1.0384 0.9517 N 0 0 -3.6288 1.6195 0.1049 H 0 0 -3.3267 1.5975 -1.4975 H 0 0 -2.7860 -0.4921 -0.4835 H 0 0 -1.6692 0.3572 0.5847 H 0 0 -1.5313 0.2237 -2.4716 H 0 0 -0.4035 1.1661 -1.5140 H 0 0 -0.7120 -1.7802 -0.8183 H 0 0 0.0142 -1.3828 -2.3621 H 0 0 1.7815 -0.0504 -1.2935 H 0 0 1.7617 -1.7293 -0.8252 H 0 0 0.4242 -0.9437 1.3179 H 0 0 3.4956 -2.2818 2.0658 H 0 0 1.6850 1.5789 0.4878 H 0 0 0.9991 1.2785 1.9412 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 129 > 7.46855 > 5.63363 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7886 1.8281 -1.9912 N 0 0 -0.9676 1.1443 -0.7154 C 0 0 -0.7830 -0.3628 -0.8913 C 0 0 -0.9543 -1.1292 0.4252 C 0 0 0.3240 -1.7878 0.9688 C 0 0 1.4182 -0.8765 1.5471 C 0 0 3 0 0 0 2.1905 -0.0886 0.5078 C 0 0 2.3365 1.1253 0.4833 O 0 0 2.7674 -0.9223 -0.3965 O 0 0 0.8925 0.0441 2.5537 N 0 0 -0.8714 2.8339 -1.8496 H 0 0 0.1561 1.6655 -2.3377 H 0 0 -1.9745 1.3554 -0.3391 H 0 0 -0.2547 1.5439 0.0103 H 0 0 0.1831 -0.5872 -1.3559 H 0 0 -1.5461 -0.7195 -1.5965 H 0 0 -1.4275 -0.5068 1.1928 H 0 0 -1.6654 -1.9448 0.2347 H 0 0 0.7492 -2.4272 0.1849 H 0 0 0.0117 -2.4723 1.7700 H 0 0 2.1562 -1.5120 2.0531 H 0 0 3.2896 -0.4293 -1.0646 H 0 0 0.2646 0.7193 2.1211 H 0 0 1.6561 0.5837 2.9598 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 130 > 7.4891 > 5.65418 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.6786 1.7813 -1.4290 N 0 0 -1.2975 1.3330 -1.5708 C 0 0 -1.0311 0.0923 -0.7168 C 0 0 0.4176 -0.3817 -0.8736 C 0 0 0.7349 -1.6528 -0.0712 C 0 0 1.2844 -1.4468 1.3495 C 0 0 3 0 0 0 2.6623 -0.8152 1.3189 C 0 0 3.6687 -1.4091 0.9497 O 0 0 2.6735 0.4875 1.6905 O 0 0 0.4004 -0.6931 2.2327 N 0 0 -2.8745 1.9772 -0.4479 H 0 0 -3.3110 1.0270 -1.6942 H 0 0 -0.6280 2.1477 -1.2743 H 0 0 -1.1016 1.1169 -2.6266 H 0 0 -1.7111 -0.7147 -1.0178 H 0 0 -1.2500 0.3203 0.3309 H 0 0 1.1126 0.4262 -0.6208 H 0 0 0.5816 -0.6074 -1.9355 H 0 0 1.4877 -2.2170 -0.6384 H 0 0 -0.1535 -2.2957 -0.0298 H 0 0 1.4193 -2.4317 1.8136 H 0 0 3.5733 0.8745 1.6378 H 0 0 -0.5345 -1.0982 2.2080 H 0 0 0.3053 0.2637 1.8961 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 131 > 7.51963 > 5.68471 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.1756 -0.6441 -0.1315 N 0 0 -1.6495 -0.1792 -1.4082 C 0 0 -1.0293 1.2152 -1.3132 C 0 0 0.3892 1.2815 -0.7300 C 0 0 0.5113 0.9291 0.7586 C 0 0 0.9936 -0.5044 1.0224 C 0 0 3 0 0 0 2.4695 -0.6454 0.7070 C 0 0 3.3918 -0.2506 1.4068 O 0 0 2.6493 -1.2596 -0.4903 O 0 0 0.8435 -0.8203 2.4442 N 0 0 -2.8882 0.0030 0.2032 H 0 0 -2.6414 -1.5408 -0.2629 H 0 0 -2.4768 -0.1493 -2.1263 H 0 0 -0.9155 -0.8969 -1.7894 H 0 0 -1.6917 1.8902 -0.7563 H 0 0 -0.9780 1.6218 -2.3319 H 0 0 0.7267 2.3198 -0.8491 H 0 0 1.0660 0.6766 -1.3423 H 0 0 -0.4455 1.1189 1.2605 H 0 0 1.2299 1.6279 1.2097 H 0 0 0.4250 -1.2392 0.4456 H 0 0 3.6000 -1.3486 -0.7148 H 0 0 -0.1370 -0.7375 2.7105 H 0 0 1.0987 -1.7940 2.6069 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 132 > 7.52073 > 5.68581 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.8256 0.4574 -2.4733 N 0 0 -1.1391 -0.4618 -1.3849 C 0 0 -1.5748 0.2696 -0.1123 C 0 0 -0.5019 1.1344 0.5634 C 0 0 0.2597 0.4412 1.7035 C 0 0 1.1605 -0.7238 1.2797 C 0 0 3 0 0 0 2.2450 -0.3233 0.3035 C 0 0 2.5166 -0.9466 -0.7145 O 0 0 2.9166 0.7858 0.6999 O 0 0 1.8379 -1.2915 2.4458 N 0 0 -0.0007 1.0068 -2.2388 H 0 0 -0.5777 -0.0783 -3.3044 H 0 0 -0.2811 -1.1111 -1.1983 H 0 0 -1.9615 -1.1077 -1.7121 H 0 0 -1.9678 -0.4623 0.6038 H 0 0 -2.4222 0.9189 -0.3714 H 0 0 -1.0153 1.9951 1.0129 H 0 0 0.1993 1.5560 -0.1632 H 0 0 -0.4695 0.0858 2.4440 H 0 0 0.8579 1.2066 2.2163 H 0 0 0.5534 -1.5105 0.8217 H 0 0 3.6284 1.0262 0.0692 H 0 0 1.1457 -1.5876 3.1330 H 0 0 2.3430 -2.1340 2.1724 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 133 > 7.52574 > 5.69082 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.4555 1.6186 -2.0015 N 0 0 -1.6471 0.4416 -1.7003 C 0 0 -1.6633 0.1623 -0.1962 C 0 0 -0.9111 -1.1187 0.1853 C 0 0 0.6139 -1.0592 0.0204 C 0 0 1.3796 -0.6444 1.2865 C 0 0 3 0 0 0 2.8692 -0.7746 1.0519 C 0 0 3.5707 -1.6381 1.5627 O 0 0 3.3425 0.1556 0.1854 O 0 0 1.1134 0.7250 1.7143 N 0 0 -2.0706 2.4312 -1.5213 H 0 0 -2.3974 1.8220 -2.9984 H 0 0 -0.6272 0.6142 -2.0561 H 0 0 -2.0519 -0.4164 -2.2473 H 0 0 -2.7054 0.0477 0.1303 H 0 0 -1.2618 1.0231 0.3474 H 0 0 -1.2945 -1.9356 -0.4397 H 0 0 -1.1601 -1.3869 1.2192 H 0 0 0.8949 -0.4225 -0.8258 H 0 0 0.9551 -2.0680 -0.2514 H 0 0 1.1192 -1.3207 2.1098 H 0 0 4.3057 0.0531 0.0305 H 0 0 0.1362 0.8129 1.9885 H 0 0 1.6527 0.9318 2.5548 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 134 > 7.72305 > 5.88813 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7047 2.0726 -1.5243 N 0 0 -1.3679 0.8154 -1.8412 C 0 0 -0.7986 -0.3769 -1.0643 C 0 0 -1.0087 -0.3041 0.4547 C 0 0 0.1665 0.3061 1.2348 C 0 0 1.1831 -0.7302 1.7370 C 0 0 3 0 0 0 1.9712 -1.3557 0.6070 C 0 0 2.9414 -0.8609 0.0505 O 0 0 1.4376 -2.5543 0.2568 O 0 0 2.1614 -0.0942 2.6236 N 0 0 -1.1111 2.8191 -2.0871 H 0 0 -0.8879 2.3229 -0.5537 H 0 0 -1.2515 0.6225 -2.9134 H 0 0 -2.4422 0.9110 -1.6470 H 0 0 0.2590 -0.5089 -1.3147 H 0 0 -1.3145 -1.2737 -1.4310 H 0 0 -1.2073 -1.3133 0.8363 H 0 0 -1.9150 0.2779 0.6637 H 0 0 -0.2567 0.8186 2.1094 H 0 0 0.6699 1.0750 0.6380 H 0 0 0.6842 -1.5199 2.3101 H 0 0 1.9271 -2.9675 -0.4860 H 0 0 1.6785 0.3170 3.4219 H 0 0 2.6091 0.6844 2.1403 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 135 > 7.79505 > 5.96013 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.7801 1.5373 -1.7727 N 0 0 -1.9409 0.7016 -1.5010 C 0 0 -1.8829 0.0332 -0.1245 C 0 0 -0.9609 -1.1898 -0.0217 C 0 0 0.5526 -0.9627 -0.1200 C 0 0 1.2547 -0.5834 1.1935 C 0 0 3 0 0 0 2.7544 -0.5338 0.9648 C 0 0 3.4339 0.4744 0.8346 O 0 0 3.2679 -1.7909 0.9101 O 0 0 0.8501 0.7236 1.7024 N 0 0 -0.7037 2.2625 -1.0608 H 0 0 -0.9086 2.0192 -2.6613 H 0 0 -2.0394 -0.0554 -2.2863 H 0 0 -2.8353 1.3334 -1.5476 H 0 0 -1.6546 0.7750 0.6454 H 0 0 -2.8987 -0.3177 0.1026 H 0 0 -1.2480 -1.8859 -0.8211 H 0 0 -1.1793 -1.7124 0.9182 H 0 0 0.9890 -1.9126 -0.4605 H 0 0 0.8024 -0.2478 -0.9093 H 0 0 1.0541 -1.3309 1.9702 H 0 0 4.2368 -1.7816 0.7571 H 0 0 1.3979 0.9513 2.5323 H 0 0 -0.1153 0.6786 2.0234 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 136 > 7.96588 > 6.13096 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.7974 1.8224 -1.0112 N 0 0 -0.5082 1.1755 -1.2299 C 0 0 -0.6163 -0.3483 -1.1426 C 0 0 -1.0006 -0.8685 0.2488 C 0 0 0.0891 -1.6897 0.9579 C 0 0 1.3197 -0.9403 1.4938 C 0 0 3 0 0 0 2.2805 -0.4719 0.4193 C 0 0 2.6498 0.6786 0.2320 O 0 0 2.7371 -1.5248 -0.3079 O 0 0 0.9500 0.1982 2.3332 N 0 0 -1.6980 2.8278 -1.1452 H 0 0 -2.4643 1.5046 -1.7134 H 0 0 0.2090 1.5528 -0.4961 H 0 0 -0.1376 1.4528 -2.2229 H 0 0 -1.3771 -0.6823 -1.8613 H 0 0 0.3217 -0.7979 -1.4841 H 0 0 -1.8607 -1.5393 0.1176 H 0 0 -1.3579 -0.0650 0.9014 H 0 0 -0.3920 -2.1830 1.8142 H 0 0 0.4081 -2.5008 0.2911 H 0 0 1.8888 -1.6311 2.1288 H 0 0 3.3756 -1.2417 -0.9966 H 0 0 0.4986 0.9181 1.7715 H 0 0 1.7890 0.6257 2.7236 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 137 > 8.00209 > 6.16717 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0395 0.6430 -2.5843 N 0 0 -1.6959 0.1515 -1.2532 C 0 0 -1.1401 1.2789 -0.3813 C 0 0 -0.8024 0.8271 1.0447 C 0 0 0.6803 0.5092 1.2808 C 0 0 1.2466 -0.6858 0.5063 C 0 0 3 0 0 0 2.7297 -0.8245 0.7765 C 0 0 3.6032 -0.5386 -0.0321 O 0 0 2.9917 -1.2662 2.0322 O 0 0 0.6105 -1.9543 0.8534 N 0 0 -1.2130 1.0501 -3.0209 H 0 0 -2.7153 1.4020 -2.5043 H 0 0 -0.9728 -0.6600 -1.3613 H 0 0 -2.5942 -0.2739 -0.7927 H 0 0 -0.2643 1.7390 -0.8551 H 0 0 -1.9045 2.0646 -0.3131 H 0 0 -1.0555 1.6548 1.7207 H 0 0 -1.4352 -0.0129 1.3522 H 0 0 1.2744 1.4021 1.0437 H 0 0 0.8210 0.3461 2.3583 H 0 0 1.1407 -0.5263 -0.5716 H 0 0 3.9556 -1.3362 2.2003 H 0 0 -0.3805 -1.9189 0.6195 H 0 0 0.6525 -2.0949 1.8625 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 138 > 8.08995 > 6.25503 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.6367 0.5605 -2.2677 N 0 0 -1.8293 0.7356 -1.4500 C 0 0 -1.8272 -0.0863 -0.1575 C 0 0 -1.0702 0.5327 1.0235 C 0 0 0.4547 0.6263 0.9138 C 0 0 1.1750 -0.6988 0.6390 C 0 0 3 0 0 0 2.6629 -0.4548 0.5057 C 0 0 3.2451 -0.3565 -0.5669 O 0 0 3.2788 -0.2998 1.7039 O 0 0 0.9450 -1.6811 1.6966 N 0 0 -0.4647 -0.4327 -2.4177 H 0 0 0.1827 0.9210 -1.7864 H 0 0 -2.6875 0.4244 -2.0565 H 0 0 -1.9709 1.7992 -1.2298 H 0 0 -2.8744 -0.1876 0.1586 H 0 0 -1.4822 -1.1088 -0.3492 H 0 0 -1.3187 -0.0466 1.9220 H 0 0 -1.4641 1.5409 1.2051 H 0 0 0.7255 1.3628 0.1490 H 0 0 0.8304 1.0552 1.8538 H 0 0 0.8363 -1.1354 -0.3058 H 0 0 4.2371 -0.1176 1.6006 H 0 0 1.2839 -1.3198 2.5873 H 0 0 1.4766 -2.5290 1.5044 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 139 > 8.32086 > 6.48594 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -2.0126 1.7246 -1.2285 N 0 0 -0.8920 0.7912 -1.2495 C 0 0 -1.2923 -0.5320 -0.5948 C 0 0 -0.1370 -1.5384 -0.5588 C 0 0 0.4960 -1.7811 0.8221 C 0 0 1.3254 -0.6496 1.4519 C 0 0 3 0 0 0 2.4677 -0.1965 0.5612 C 0 0 3.0236 -0.9017 -0.2712 O 0 0 2.8781 1.0667 0.8394 O 0 0 0.4962 0.4936 1.8219 N 0 0 -1.7508 2.5780 -1.7202 H 0 0 -2.7990 1.3288 -1.7420 H 0 0 -0.5891 0.6176 -2.2883 H 0 0 -0.0420 1.2449 -0.7332 H 0 0 -2.1069 -0.9704 -1.1873 H 0 0 -1.7031 -0.3693 0.4082 H 0 0 0.6303 -1.2810 -1.2970 H 0 0 -0.5419 -2.5065 -0.8843 H 0 0 1.1521 -2.6570 0.7229 H 0 0 -0.2924 -2.0842 1.5240 H 0 0 1.7875 -1.0394 2.3676 H 0 0 3.6400 1.3333 0.2821 H 0 0 1.0543 1.1675 2.3447 H 0 0 -0.2459 0.1899 2.4511 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 140 > 9.09627 > 7.26135 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -1.8667 1.6896 -0.2545 N 0 0 -0.4769 1.4794 -0.6452 C 0 0 -0.3070 0.2156 -1.4911 C 0 0 -0.6537 -1.0983 -0.7808 C 0 0 0.5316 -1.8715 -0.1758 C 0 0 1.2251 -1.2916 1.0675 C 0 0 3 0 0 0 2.2251 -0.1964 0.7496 C 0 0 2.8066 -0.0681 -0.3198 O 0 0 2.4842 0.5959 1.8211 O 0 0 0.2576 -0.8236 2.0572 N 0 0 -2.4487 1.7715 -1.0871 H 0 0 -1.9483 2.5767 0.2404 H 0 0 -0.1418 2.3445 -1.2285 H 0 0 0.1415 1.4397 0.2530 H 0 0 0.7118 0.1738 -1.8913 H 0 0 -0.9620 0.3096 -2.3683 H 0 0 -1.0897 -1.7621 -1.5404 H 0 0 -1.4436 -0.9574 -0.0354 H 0 0 1.2725 -2.0556 -0.9642 H 0 0 0.1449 -2.8623 0.1022 H 0 0 1.8164 -2.0970 1.5225 H 0 0 3.1591 1.2773 1.6155 H 0 0 0.7420 -0.5752 2.9190 H 0 0 -0.3800 -1.5817 2.2974 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 141 > 9.13824 > 7.30332 > BEST > 142 > MMFF $$$$ APBD23 SciTegic09011323123D 24 23 0 0 1 0 999 V2000 -0.2566 1.0504 -2.1354 N 0 0 -1.3485 1.2538 -1.1956 C 0 0 -1.0893 0.6502 0.1880 C 0 0 -0.9950 -0.8787 0.2269 C 0 0 0.3896 -1.5109 -0.0033 C 0 0 1.4939 -1.2105 1.0279 C 0 0 3 0 0 0 2.1765 0.1259 0.8026 C 0 0 2.3783 0.6215 -0.2990 O 0 0 2.6182 0.6980 1.9501 O 0 0 0.9958 -1.3074 2.3987 N 0 0 -0.4623 1.5463 -3.0021 H 0 0 -0.2023 0.0654 -2.3888 H 0 0 -1.5055 2.3320 -1.0787 H 0 0 -2.2723 0.8419 -1.6172 H 0 0 -0.2196 1.1210 0.6531 H 0 0 -1.9446 0.9371 0.8149 H 0 0 -1.3685 -1.2165 1.2020 H 0 0 -1.6929 -1.2996 -0.5084 H 0 0 0.2343 -2.5992 -0.0035 H 0 0 0.7472 -1.2701 -1.0091 H 0 0 2.2843 -1.9619 0.9029 H 0 0 3.0839 1.5443 1.7796 H 0 0 1.7752 -1.2341 3.0516 H 0 0 0.5849 -2.2281 2.5486 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 M END > APBD23 > 26 > 142 > 9.43604 > 7.60112 > BEST > 142 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9884 -2.7973 0.9241 C 0 0 -1.2258 -1.6480 0.9343 N 0 0 -1.5809 -0.4250 0.2397 C 0 0 -0.4656 0.6159 0.3500 C 0 0 0.7799 0.2316 -0.4611 C 0 0 1.9251 1.2398 -0.3025 C 0 0 3 0 0 0 3.1395 0.7332 -0.9483 N 0 0 1.6002 2.5639 -0.9712 C 0 0 1.7530 2.8054 -2.1622 O 0 0 1.0839 3.4695 -0.1002 O 0 0 -1.4451 -3.8093 1.6741 N 0 0 -3.1111 -2.9322 0.2760 N 0 0 -0.3810 -1.6349 1.4988 H 0 0 -1.7918 -0.6366 -0.8148 H 0 0 -2.4943 -0.0169 0.6870 H 0 0 -0.8577 1.5707 -0.0181 H 0 0 -0.1928 0.7614 1.4025 H 0 0 0.5011 0.1391 -1.5192 H 0 0 1.1270 -0.7576 -0.1368 H 0 0 2.1621 1.4050 0.7539 H 0 0 2.9441 0.5128 -1.9248 H 0 0 3.4110 -0.1490 -0.5150 H 0 0 0.9941 3.1602 0.8262 H 0 0 -1.9027 -4.7108 1.7539 H 0 0 -0.5700 -3.6881 2.1719 H 0 0 -3.4699 -3.8799 0.4360 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 1 > 0 > 9.89826 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7190 -2.3154 1.1030 C 0 0 -1.9012 -1.4135 0.0750 N 0 0 -0.9793 -1.1971 -1.0230 C 0 0 0.1776 -0.2862 -0.6083 C 0 0 -0.2863 1.1438 -0.2888 C 0 0 0.8426 2.1129 0.0887 C 0 0 3 0 0 0 1.6062 1.6524 1.2466 N 0 0 1.7675 2.3635 -1.0862 C 0 0 1.4704 3.0994 -2.0212 O 0 0 2.9303 1.6680 -1.0489 O 0 0 -2.7334 -2.2874 2.0262 N 0 0 -0.7008 -3.1218 1.2097 N 0 0 -2.7254 -0.8192 0.0925 H 0 0 -0.5890 -2.1575 -1.3787 H 0 0 -1.5238 -0.7491 -1.8619 H 0 0 0.6953 -0.7162 0.2566 H 0 0 0.8987 -0.2594 -1.4334 H 0 0 -0.8213 1.5432 -1.1602 H 0 0 -1.0107 1.1151 0.5351 H 0 0 0.4031 3.0826 0.3530 H 0 0 2.2519 2.3834 1.5435 H 0 0 0.9750 1.4950 2.0313 H 0 0 3.0329 1.0957 -0.2588 H 0 0 -3.5195 -1.6541 1.9296 H 0 0 -2.7279 -2.8995 2.8347 H 0 0 -0.8142 -3.6818 2.0617 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 2 > 1.17682 > 11.07508 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4341 -2.8127 0.9822 C 0 0 -0.9472 -1.5397 0.7707 N 0 0 -1.5996 -0.5410 -0.0546 C 0 0 -0.7403 0.7190 -0.1777 C 0 0 0.5241 0.4854 -1.0206 C 0 0 1.4199 1.7236 -1.1786 C 0 0 3 0 0 0 0.7026 2.8281 -1.8137 N 0 0 1.9618 2.2102 0.1510 C 0 0 1.7255 3.2875 0.6789 O 0 0 2.7863 1.2790 0.6983 O 0 0 -0.6401 -3.5603 1.8144 N 0 0 -2.5311 -3.2802 0.4561 N 0 0 -0.0991 -1.2613 1.2561 H 0 0 -1.8081 -0.9503 -1.0497 H 0 0 -2.5586 -0.2744 0.4038 H 0 0 -1.3504 1.5009 -0.6447 H 0 0 -0.4672 1.0766 0.8222 H 0 0 1.1137 -0.3245 -0.5738 H 0 0 0.2260 0.1334 -2.0171 H 0 0 2.2786 1.4726 -1.8129 H 0 0 1.3498 3.5919 -2.0058 H 0 0 0.3419 2.5263 -2.7180 H 0 0 3.1538 1.5783 1.5572 H 0 0 -0.8801 -4.5158 2.0550 H 0 0 0.2115 -3.1817 2.2142 H 0 0 -2.6608 -4.2469 0.7740 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 3 > 1.29265 > 11.19091 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.0981 -2.7386 0.9115 C 0 0 -1.2934 -1.6191 0.9487 N 0 0 0.1332 -1.6281 0.6864 C 0 0 0.7010 -0.2073 0.6771 C 0 0 0.2197 0.6077 -0.5345 C 0 0 0.8040 2.0260 -0.6187 C 0 0 3 0 0 0 0.4658 2.8153 0.5648 N 0 0 2.3124 2.0174 -0.7695 C 0 0 3.1227 2.4634 0.0302 O 0 0 2.6690 1.4502 -1.9516 O 0 0 -3.4086 -2.4688 1.2141 N 0 0 -1.6803 -3.9384 0.6203 N 0 0 -1.7113 -0.7339 1.2218 H 0 0 0.6339 -2.2068 1.4708 H 0 0 0.3384 -2.1189 -0.2719 H 0 0 0.4292 0.3016 1.6095 H 0 0 1.7947 -0.2783 0.6552 H 0 0 0.4730 0.0591 -1.4507 H 0 0 -0.8751 0.6809 -0.5137 H 0 0 0.3883 2.5392 -1.4942 H 0 0 0.7685 3.7797 0.4318 H 0 0 -0.5469 2.8478 0.6759 H 0 0 3.6425 1.4415 -2.0718 H 0 0 -4.1096 -3.2016 1.2232 H 0 0 -3.7176 -1.5292 1.4375 H 0 0 -2.4776 -4.5825 0.6637 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 4 > 1.31455 > 11.21281 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9371 -3.1210 0.8873 C 0 0 -1.1793 -1.9690 0.9227 N 0 0 -0.9110 -1.1316 -0.2308 C 0 0 -0.0385 0.0574 0.1727 C 0 0 0.2570 0.9609 -1.0318 C 0 0 1.1441 2.1742 -0.7160 C 0 0 3 0 0 0 0.5342 3.0344 0.2969 N 0 0 2.5199 1.7660 -0.2273 C 0 0 2.9920 1.9908 0.8780 O 0 0 3.1981 1.1122 -1.2065 O 0 0 -2.0438 -3.7321 2.1108 N 0 0 -2.5029 -3.5990 -0.1851 N 0 0 -0.7804 -1.6799 1.8116 H 0 0 -0.4017 -1.7223 -1.0007 H 0 0 -1.8579 -0.7729 -0.6502 H 0 0 -0.5475 0.6280 0.9590 H 0 0 0.8991 -0.3121 0.6057 H 0 0 0.7348 0.3594 -1.8156 H 0 0 -0.6931 1.3153 -1.4529 H 0 0 1.2809 2.7715 -1.6255 H 0 0 1.0870 3.8844 0.4029 H 0 0 -0.3882 3.3323 -0.0181 H 0 0 4.0948 0.8451 -0.9120 H 0 0 -2.5732 -4.5891 2.2280 H 0 0 -1.5972 -3.3466 2.9356 H 0 0 -3.0033 -4.4592 0.0642 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 5 > 1.44263 > 11.34089 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9573 -2.2393 1.1756 C 0 0 -1.3837 -1.9511 -0.0456 N 0 0 0.0405 -1.9153 -0.3148 C 0 0 0.6603 -0.5921 0.1379 C 0 0 0.1438 0.6070 -0.6736 C 0 0 0.7852 1.9518 -0.2985 C 0 0 3 0 0 0 0.5542 2.2807 1.1074 N 0 0 2.2799 1.9656 -0.5510 C 0 0 3.1559 2.0919 0.2928 O 0 0 2.5396 1.8348 -1.8783 O 0 0 -3.3272 -2.1683 1.1541 N 0 0 -1.2919 -2.5507 2.2520 N 0 0 -1.9931 -1.7060 -0.8211 H 0 0 0.5378 -2.7520 0.1889 H 0 0 0.2032 -2.0543 -1.3896 H 0 0 0.4629 -0.4374 1.2048 H 0 0 1.7476 -0.6697 0.0213 H 0 0 0.3147 0.4112 -1.7399 H 0 0 -0.9432 0.6909 -0.5467 H 0 0 0.3411 2.7487 -0.9070 H 0 0 0.8892 3.2245 1.2984 H 0 0 -0.4474 2.2906 1.2960 H 0 0 3.5027 1.8480 -2.0636 H 0 0 -3.8782 -2.3568 1.9844 H 0 0 -3.8314 -1.9251 0.3086 H 0 0 -1.9591 -2.7157 3.0136 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 6 > 1.4791 > 11.37736 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9643 -2.0582 1.1134 C 0 0 -1.9144 -1.2767 -0.0224 N 0 0 -0.8420 -1.2846 -0.9982 C 0 0 0.3453 -0.4426 -0.5280 C 0 0 0.0027 1.0528 -0.4293 C 0 0 1.1815 1.9491 -0.0203 C 0 0 3 0 0 0 1.7184 1.5652 1.2845 N 0 0 2.3112 1.9077 -1.0303 C 0 0 3.4431 1.4888 -0.8343 O 0 0 1.9063 2.4276 -2.2186 O 0 0 -3.0776 -1.8201 1.8789 N 0 0 -1.0633 -2.9385 1.4475 N 0 0 -2.6629 -0.6085 -0.1839 H 0 0 -0.5172 -2.3138 -1.1892 H 0 0 -1.2226 -0.8938 -1.9487 H 0 0 0.6996 -0.8122 0.4411 H 0 0 1.1645 -0.5823 -1.2430 H 0 0 -0.3873 1.3898 -1.3981 H 0 0 -0.8101 1.1926 0.2950 H 0 0 0.8403 2.9890 0.0500 H 0 0 2.4184 2.2444 1.5808 H 0 0 0.9765 1.5982 1.9826 H 0 0 2.6262 2.4161 -2.8848 H 0 0 -3.2419 -2.3256 2.7425 H 0 0 -3.7702 -1.1316 1.6059 H 0 0 -1.3443 -3.3757 2.3320 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 7 > 1.47916 > 11.37742 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8414 -2.4976 1.3265 C 0 0 -0.8668 -1.6997 0.7644 N 0 0 -0.6806 -1.5185 -0.6627 C 0 0 0.3977 -0.4722 -0.9489 C 0 0 -0.0390 0.9456 -0.5530 C 0 0 0.9873 2.0119 -0.9545 C 0 0 3 0 0 0 0.4395 3.3454 -0.7005 N 0 0 2.2503 1.8950 -0.1272 C 0 0 2.4067 2.3240 1.0074 O 0 0 3.2066 1.2120 -0.8075 O 0 0 -1.7983 -2.5131 2.6975 N 0 0 -2.7235 -3.1748 0.6468 N 0 0 -0.2050 -1.2393 1.3830 H 0 0 -0.3764 -2.4738 -1.1049 H 0 0 -1.6250 -1.2203 -1.1320 H 0 0 1.3197 -0.7447 -0.4222 H 0 0 0.6210 -0.4896 -2.0226 H 0 0 -0.9981 1.1630 -1.0415 H 0 0 -0.2168 0.9859 0.5293 H 0 0 1.2322 1.9387 -2.0202 H 0 0 1.0890 4.0528 -1.0429 H 0 0 -0.4202 3.4695 -1.2338 H 0 0 4.0284 1.1142 -0.2809 H 0 0 -2.4587 -3.0592 3.2399 H 0 0 -1.1066 -1.9784 3.2113 H 0 0 -3.3271 -3.6797 1.3049 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 8 > 1.48959 > 11.38785 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.2213 -2.6230 1.0827 C 0 0 -1.3687 -1.7777 0.4037 N 0 0 0.0687 -1.7399 0.5946 C 0 0 0.7030 -0.6053 -0.2116 C 0 0 0.3458 0.7815 0.3428 C 0 0 0.9401 1.9214 -0.4935 C 0 0 3 0 0 0 0.4299 3.2061 -0.0117 N 0 0 2.4475 1.9741 -0.3575 C 0 0 3.0664 2.4685 0.5743 O 0 0 3.0449 1.3641 -1.4134 O 0 0 -3.5332 -2.4766 0.7094 N 0 0 -1.8438 -3.4792 1.9900 N 0 0 -1.7601 -1.1698 -0.3103 H 0 0 0.3059 -1.6205 1.6579 H 0 0 0.4947 -2.6936 0.2631 H 0 0 1.7906 -0.7384 -0.1840 H 0 0 0.3948 -0.6753 -1.2620 H 0 0 -0.7463 0.8862 0.3675 H 0 0 0.6952 0.8515 1.3815 H 0 0 0.6648 1.8166 -1.5490 H 0 0 0.7636 3.9554 -0.6174 H 0 0 -0.5870 3.2184 -0.0814 H 0 0 4.0227 1.3767 -1.3355 H 0 0 -4.2670 -3.0362 1.1299 H 0 0 -3.8105 -1.8042 0.0028 H 0 0 -2.6715 -3.9780 2.3344 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 9 > 1.59345 > 11.49171 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2235 -2.1039 1.3625 C 0 0 -1.7502 -1.1729 0.4913 N 0 0 -1.4227 -1.0639 -0.9169 C 0 0 -0.1035 -0.3190 -1.1249 C 0 0 -0.1801 1.1504 -0.6865 C 0 0 1.1007 1.9291 -1.0101 C 0 0 3 0 0 0 0.9002 3.3509 -0.7253 N 0 0 2.2538 1.4697 -0.1424 C 0 0 2.4650 1.8152 1.0116 O 0 0 3.0316 0.5803 -0.8116 O 0 0 -1.6822 -1.9550 2.6469 N 0 0 -0.3789 -3.0381 1.0273 N 0 0 -2.3914 -0.4749 0.8580 H 0 0 -1.3627 -2.0618 -1.3660 H 0 0 -2.2339 -0.5362 -1.4312 H 0 0 0.6982 -0.8309 -0.5809 H 0 0 0.1531 -0.3614 -2.1904 H 0 0 -1.0309 1.6216 -1.1962 H 0 0 -0.3860 1.2003 0.3907 H 0 0 1.3666 1.8251 -2.0681 H 0 0 1.7246 3.8769 -1.0140 H 0 0 0.1274 3.7066 -1.2869 H 0 0 3.7760 0.2596 -0.2591 H 0 0 -1.3768 -2.5726 3.3911 H 0 0 -2.3394 -1.2229 2.8927 H 0 0 -0.1512 -3.5891 1.8621 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 10 > 1.60814 > 11.5064 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5385 -2.5357 1.2949 C 0 0 -2.0258 -1.6439 0.3618 N 0 0 -1.2555 -1.0615 -0.7197 C 0 0 -0.4664 0.1465 -0.2159 C 0 0 0.3349 0.7960 -1.3520 C 0 0 1.1737 2.0101 -0.9264 C 0 0 3 0 0 0 0.3365 3.0686 -0.3637 N 0 0 2.2308 1.6453 0.0973 C 0 0 2.2959 2.0533 1.2481 O 0 0 3.1413 0.7930 -0.4421 O 0 0 -2.4763 -2.9024 2.2267 N 0 0 -0.3203 -2.9986 1.3115 N 0 0 -2.9873 -1.3269 0.4499 H 0 0 -0.5875 -1.8104 -1.1603 H 0 0 -1.9475 -0.7470 -1.5092 H 0 0 -1.1610 0.8733 0.2224 H 0 0 0.2107 -0.1668 0.5874 H 0 0 0.9949 0.0396 -1.7956 H 0 0 -0.3578 1.1034 -2.1465 H 0 0 1.6904 2.4206 -1.8022 H 0 0 0.9020 3.9000 -0.1955 H 0 0 -0.3735 3.3400 -1.0428 H 0 0 3.8383 0.5491 0.2036 H 0 0 -2.2533 -3.5538 2.9714 H 0 0 -3.4205 -2.5334 2.2010 H 0 0 -0.2242 -3.6405 2.1059 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 11 > 1.6506 > 11.54886 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8943 -2.9402 1.2814 C 0 0 -0.8902 -2.0838 0.8805 N 0 0 -1.1115 -0.8488 0.1527 C 0 0 0.2208 -0.1481 -0.1124 C 0 0 0.0174 1.1628 -0.8797 C 0 0 1.3402 1.8520 -1.2342 C 0 0 3 0 0 0 1.0813 2.9998 -2.1050 N 0 0 2.0265 2.3907 0.0036 C 0 0 1.7584 3.4392 0.5734 O 0 0 2.9854 1.5300 0.4320 O 0 0 -1.4260 -4.0414 1.9522 N 0 0 -3.1634 -2.7448 1.0578 N 0 0 0.0709 -2.3281 1.1028 H 0 0 -1.6122 -1.0692 -0.7969 H 0 0 -1.7667 -0.1922 0.7365 H 0 0 0.7207 0.0474 0.8438 H 0 0 0.8790 -0.8136 -0.6850 H 0 0 -0.5372 0.9442 -1.8018 H 0 0 -0.6121 1.8346 -0.2810 H 0 0 2.0110 1.1648 -1.7622 H 0 0 1.9662 3.4098 -2.4025 H 0 0 0.6154 2.6858 -2.9555 H 0 0 3.4320 1.8565 1.2420 H 0 0 -2.0573 -4.7532 2.3033 H 0 0 -0.4350 -4.1785 2.1175 H 0 0 -3.6912 -3.5277 1.4590 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 12 > 1.68744 > 11.5857 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1609 -2.5308 0.7992 C 0 0 -1.6551 -1.2521 0.9540 N 0 0 -1.9939 -0.3424 -0.1227 C 0 0 -0.9415 0.7588 -0.2599 C 0 0 0.3962 0.2375 -0.8080 C 0 0 1.4646 1.3223 -1.0142 C 0 0 3 0 0 0 1.0176 2.3440 -1.9598 N 0 0 1.8405 2.0080 0.2845 C 0 0 1.6649 3.1866 0.5585 O 0 0 2.4333 1.1277 1.1330 O 0 0 -0.9128 -3.1561 1.9950 N 0 0 -0.9418 -3.1096 -0.3477 N 0 0 -1.7778 -0.8931 1.8969 H 0 0 -2.1310 -0.8712 -1.0725 H 0 0 -2.9570 0.1212 0.1194 H 0 0 -1.3407 1.5236 -0.9363 H 0 0 -0.7854 1.2396 0.7132 H 0 0 0.7945 -0.5225 -0.1253 H 0 0 0.2160 -0.2704 -1.7645 H 0 0 2.3742 0.8642 -1.4210 H 0 0 1.7852 2.9837 -2.1618 H 0 0 0.7723 1.9050 -2.8464 H 0 0 2.6902 1.5538 1.9784 H 0 0 -0.5461 -4.1010 2.0303 H 0 0 -1.0879 -2.6935 2.8803 H 0 0 -0.5756 -4.0521 -0.1746 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 13 > 1.84609 > 11.74435 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7354 -2.8450 1.2431 C 0 0 -1.4296 -1.5784 0.7909 N 0 0 -1.3143 -1.2152 -0.6086 C 0 0 -0.8396 0.2303 -0.7653 C 0 0 0.6162 0.4224 -0.3186 C 0 0 1.1361 1.8435 -0.5748 C 0 0 3 0 0 0 0.3916 2.8295 0.2081 N 0 0 2.6005 1.9450 -0.1950 C 0 0 3.0567 2.5281 0.7780 O 0 0 3.3721 1.2870 -1.0995 O 0 0 -1.7975 -2.9268 2.6110 N 0 0 -1.9460 -3.8735 0.4707 N 0 0 -1.3186 -0.8359 1.4756 H 0 0 -0.6212 -1.8938 -1.1189 H 0 0 -2.2954 -1.3217 -1.0849 H 0 0 -0.9263 0.5103 -1.8223 H 0 0 -1.5016 0.8967 -0.1997 H 0 0 0.7197 0.1762 0.7464 H 0 0 1.2485 -0.2962 -0.8561 H 0 0 1.0380 2.1065 -1.6342 H 0 0 0.7826 3.7587 0.0584 H 0 0 0.4864 2.6297 1.2030 H 0 0 4.3248 1.3401 -0.8723 H 0 0 -2.0126 -3.8010 3.0780 H 0 0 -1.6282 -2.1173 3.1978 H 0 0 -2.1519 -4.6883 1.0590 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 14 > 1.84845 > 11.74671 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5198 -2.7606 1.0771 C 0 0 -1.8529 -1.9726 -0.0054 N 0 0 -1.7425 -0.5278 -0.0532 C 0 0 -0.3125 -0.1183 -0.4020 C 0 0 -0.1769 1.4057 -0.4902 C 0 0 1.2248 1.8507 -0.9230 C 0 0 3 0 0 0 1.2360 3.2970 -1.1490 N 0 0 2.2476 1.5709 0.1583 C 0 0 2.4537 2.2613 1.1465 O 0 0 2.9084 0.4123 -0.0965 O 0 0 -1.6935 -4.1004 0.8385 N 0 0 -1.0851 -2.3060 2.2185 N 0 0 -2.1634 -2.4279 -0.8592 H 0 0 -2.4315 -0.1523 -0.8183 H 0 0 -2.0546 -0.0876 0.9008 H 0 0 0.3750 -0.5128 0.3551 H 0 0 -0.0237 -0.5715 -1.3586 H 0 0 -0.9157 1.7802 -1.2110 H 0 0 -0.4308 1.8448 0.4838 H 0 0 1.5231 1.3556 -1.8541 H 0 0 2.1455 3.5791 -1.5135 H 0 0 0.5564 3.5358 -1.8701 H 0 0 3.5662 0.2072 0.6018 H 0 0 -1.4868 -4.7939 1.5490 H 0 0 -2.0330 -4.4392 -0.0549 H 0 0 -0.9151 -3.1006 2.8446 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 15 > 1.89328 > 11.79154 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3422 -2.4382 1.5019 C 0 0 -1.7192 -1.8567 0.3089 N 0 0 -1.6347 -0.4416 0.0050 C 0 0 -0.2238 -0.0843 -0.4599 C 0 0 -0.1149 1.4035 -0.8110 C 0 0 1.2646 1.7819 -1.3623 C 0 0 3 0 0 0 1.2468 3.1695 -1.8284 N 0 0 2.3269 1.6979 -0.2864 C 0 0 2.5533 2.5455 0.5657 O 0 0 2.9985 0.5205 -0.3680 O 0 0 -1.5014 -3.8008 1.5079 N 0 0 -0.8818 -1.7851 2.5315 N 0 0 -2.0461 -2.4587 -0.4419 H 0 0 -2.3542 -0.2136 -0.7895 H 0 0 -1.9229 0.1558 0.8775 H 0 0 0.4951 -0.3374 0.3278 H 0 0 0.0391 -0.6914 -1.3352 H 0 0 -0.8831 1.6425 -1.5583 H 0 0 -0.3431 1.9998 0.0826 H 0 0 1.5387 1.1395 -2.2068 H 0 0 2.1394 3.3944 -2.2670 H 0 0 0.5401 3.2774 -2.5550 H 0 0 3.6817 0.4420 0.3316 H 0 0 -1.2634 -4.3563 2.3223 H 0 0 -1.8623 -4.2950 0.6992 H 0 0 -0.6812 -2.4552 3.2818 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 16 > 1.89336 > 11.79162 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4507 -2.5486 1.3872 C 0 0 -1.8152 -1.8999 0.2253 N 0 0 -1.7378 -0.4687 0.0073 C 0 0 -0.3224 -0.0735 -0.4109 C 0 0 -0.2201 1.4333 -0.6711 C 0 0 1.1651 1.8535 -1.1758 C 0 0 3 0 0 0 1.1441 3.2664 -1.5580 N 0 0 2.2108 1.7119 -0.0896 C 0 0 2.4174 2.5082 0.8153 O 0 0 2.8926 0.5460 -0.2309 O 0 0 -1.5996 -3.9102 1.3101 N 0 0 -1.0099 -1.9547 2.4603 N 0 0 -2.1263 -2.4584 -0.5647 H 0 0 -2.4458 -0.1992 -0.7846 H 0 0 -2.0459 0.0734 0.9087 H 0 0 0.3853 -0.3674 0.3729 H 0 0 -0.0395 -0.6256 -1.3159 H 0 0 -0.9779 1.7108 -1.4157 H 0 0 -0.4677 1.9738 0.2522 H 0 0 1.4576 1.2649 -2.0527 H 0 0 2.0423 3.5236 -1.9662 H 0 0 0.4492 3.4128 -2.2893 H 0 0 3.5652 0.4300 0.4736 H 0 0 -1.3690 -4.5114 2.0937 H 0 0 -1.9450 -4.3579 0.4684 H 0 0 -0.8147 -2.6669 3.1723 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 17 > 1.89342 > 11.79168 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5288 -2.7111 1.3503 C 0 0 -1.9747 -1.9068 0.3217 N 0 0 -1.8020 -0.4691 0.2494 C 0 0 -0.4169 -0.1301 -0.2995 C 0 0 -0.2213 1.3854 -0.4164 C 0 0 1.1293 1.7612 -1.0369 C 0 0 3 0 0 0 1.1795 3.2048 -1.2738 N 0 0 2.2730 1.4341 -0.0995 C 0 0 2.6396 2.1137 0.8489 O 0 0 2.8410 0.2468 -0.4335 O 0 0 -1.8009 -4.0404 1.1477 N 0 0 -0.9128 -2.2794 2.4145 N 0 0 -2.4264 -2.3457 -0.4759 H 0 0 -1.9549 -0.0148 1.2350 H 0 0 -2.5726 -0.0599 -0.4137 H 0 0 0.3501 -0.5580 0.3563 H 0 0 -0.2878 -0.5968 -1.2841 H 0 0 -0.3203 1.8374 0.5795 H 0 0 -1.0317 1.7946 -1.0341 H 0 0 1.2760 1.2504 -1.9953 H 0 0 0.4218 3.4755 -1.8997 H 0 0 2.0446 3.4419 -1.7586 H 0 0 3.5754 0.0114 0.1727 H 0 0 -2.2815 -4.3612 0.3144 H 0 0 -1.5288 -4.7439 1.8257 H 0 0 -0.6941 -3.0820 3.0149 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 18 > 1.89349 > 11.79175 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7404 -2.3708 1.1797 C 0 0 -0.9043 -2.2055 0.0950 N 0 0 -1.1855 -1.3771 -1.0612 C 0 0 -0.8817 0.0948 -0.7782 C 0 0 0.6115 0.3509 -0.5337 C 0 0 0.9582 1.8407 -0.4005 C 0 0 3 0 0 0 0.3636 2.4308 0.7983 N 0 0 2.4611 2.0131 -0.2979 C 0 0 3.0927 2.2828 0.7137 O 0 0 3.0435 1.8204 -1.5107 O 0 0 -1.2067 -3.1827 2.1484 N 0 0 -2.9186 -1.8264 1.2972 N 0 0 0.0029 -2.6634 0.1086 H 0 0 -0.5801 -1.7269 -1.9050 H 0 0 -2.2342 -1.4913 -1.3585 H 0 0 -1.2088 0.6869 -1.6416 H 0 0 -1.4689 0.4316 0.0834 H 0 0 0.9412 -0.1865 0.3653 H 0 0 1.1830 -0.0786 -1.3669 H 0 0 0.6072 2.4029 -1.2737 H 0 0 0.5940 3.4232 0.8405 H 0 0 -0.6524 2.3838 0.7403 H 0 0 4.0179 1.9248 -1.4669 H 0 0 -1.7147 -3.3907 3.0011 H 0 0 -0.2878 -3.5984 2.0433 H 0 0 -3.3238 -2.1125 2.1953 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 19 > 1.89556 > 11.79382 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5519 -2.9309 0.7856 C 0 0 -1.4624 -1.6982 1.3985 N 0 0 -1.5044 -0.4199 0.7158 C 0 0 -0.1206 -0.0646 0.1742 C 0 0 -0.1309 1.3008 -0.5218 C 0 0 1.2212 1.6536 -1.1524 C 0 0 3 0 0 0 1.0942 2.8826 -1.9375 N 0 0 2.2681 1.9210 -0.0914 C 0 0 2.4095 2.9651 0.5296 O 0 0 3.0358 0.8195 0.1117 O 0 0 -1.4522 -3.9766 1.6680 N 0 0 -1.7157 -3.1115 -0.4947 N 0 0 -1.3136 -1.6660 2.4033 H 0 0 -2.2479 -0.4399 -0.0891 H 0 0 -1.8283 0.3453 1.4303 H 0 0 0.5992 -0.0619 1.0014 H 0 0 0.2122 -0.8348 -0.5324 H 0 0 -0.9036 1.2879 -1.3019 H 0 0 -0.4236 2.0710 0.2042 H 0 0 1.5632 0.8541 -1.8193 H 0 0 1.9718 3.0721 -2.4207 H 0 0 0.3932 2.7522 -2.6661 H 0 0 3.7120 0.9700 0.8062 H 0 0 -1.5019 -4.9394 1.3531 H 0 0 -1.3254 -3.8201 2.6619 H 0 0 -1.7500 -4.1196 -0.6817 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 20 > 1.89994 > 11.7982 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4961 -2.8687 0.9500 C 0 0 -1.5493 -1.5636 1.3941 N 0 0 -1.5361 -0.3903 0.5427 C 0 0 -0.1023 -0.0403 0.1475 C 0 0 -0.0584 1.2185 -0.7254 C 0 0 1.3547 1.5447 -1.2218 C 0 0 3 0 0 0 1.3017 2.6612 -2.1669 N 0 0 2.2505 1.9814 -0.0815 C 0 0 2.2826 3.0966 0.4188 O 0 0 3.0171 0.9459 0.3476 O 0 0 -1.4931 -3.7833 1.9724 N 0 0 -1.4538 -3.2231 -0.3035 N 0 0 -1.5549 -1.3917 2.3958 H 0 0 -2.1590 -0.5544 -0.3440 H 0 0 -1.9805 0.4454 1.0950 H 0 0 0.4940 0.1085 1.0556 H 0 0 0.3504 -0.8795 -0.3944 H 0 0 -0.7206 1.0680 -1.5882 H 0 0 -0.4655 2.0638 -0.1548 H 0 0 1.7977 0.6827 -1.7334 H 0 0 2.2300 2.8247 -2.5556 H 0 0 0.7050 2.4134 -2.9555 H 0 0 3.5956 1.2064 1.0957 H 0 0 -1.4540 -4.7797 1.7890 H 0 0 -1.5324 -3.4915 2.9429 H 0 0 -1.4194 -4.2470 -0.3540 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 21 > 1.90309 > 11.80135 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7375 -2.8604 1.2068 C 0 0 -1.0716 -1.9700 0.3905 N 0 0 -1.6914 -0.8241 -0.2474 C 0 0 -0.6533 0.0288 -0.9783 C 0 0 0.2911 0.7592 -0.0135 C 0 0 1.3569 1.5929 -0.7377 C 0 0 3 0 0 0 0.7500 2.6724 -1.5158 N 0 0 2.3113 2.2113 0.2651 C 0 0 2.3590 3.3901 0.5865 O 0 0 3.1361 1.2633 0.7823 O 0 0 -0.9314 -3.8670 1.6742 N 0 0 -3.0003 -2.7744 1.5174 N 0 0 -0.0928 -2.1462 0.1825 H 0 0 -2.4333 -1.1803 -0.9710 H 0 0 -2.2174 -0.2156 0.4972 H 0 0 -0.0690 -0.5989 -1.6624 H 0 0 -1.1883 0.7632 -1.5918 H 0 0 -0.2948 1.4015 0.6578 H 0 0 0.7892 0.0256 0.6325 H 0 0 1.9387 0.9657 -1.4228 H 0 0 1.4775 3.2394 -1.9494 H 0 0 0.2236 3.2927 -0.9018 H 0 0 3.7619 1.6424 1.4356 H 0 0 -1.2925 -4.5914 2.2852 H 0 0 0.0501 -3.9183 1.4243 H 0 0 -3.2398 -3.5579 2.1349 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 22 > 1.91461 > 11.81287 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.1892 -3.0462 1.0797 C 0 0 -1.5905 -2.0709 0.3098 N 0 0 -0.5955 -1.1373 0.8018 C 0 0 -0.1617 -0.1914 -0.3181 C 0 0 0.8880 0.8094 0.1752 C 0 0 1.4345 1.7174 -0.9351 C 0 0 3 0 0 0 0.4047 2.6124 -1.4616 N 0 0 2.5546 2.5809 -0.3891 C 0 0 2.4839 3.7696 -0.1115 O 0 0 3.6870 1.8456 -0.2341 O 0 0 -3.0981 -3.8001 0.3815 N 0 0 -1.9345 -3.2495 2.3417 N 0 0 -1.8573 -1.9955 -0.6680 H 0 0 -1.0150 -0.5600 1.6337 H 0 0 0.2715 -1.6923 1.1779 H 0 0 0.2474 -0.7739 -1.1531 H 0 0 -1.0422 0.3378 -0.7010 H 0 0 0.4622 1.4203 0.9827 H 0 0 1.7200 0.2534 0.6271 H 0 0 1.8326 1.1222 -1.7653 H 0 0 0.7978 3.1815 -2.2108 H 0 0 -0.3422 2.0675 -1.8897 H 0 0 4.4252 2.3851 0.1212 H 0 0 -3.6126 -4.5522 0.8266 H 0 0 -3.2848 -3.6285 -0.6004 H 0 0 -2.5128 -4.0302 2.6711 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 23 > 1.93561 > 11.83387 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.1661 -2.6373 0.8748 C 0 0 -1.1274 -1.8862 0.3656 N 0 0 -0.0420 -1.3455 1.1616 C 0 0 0.8728 -0.4573 0.3168 C 0 0 0.1959 0.8566 -0.0992 C 0 0 1.0905 1.7251 -0.9916 C 0 0 3 0 0 0 0.3195 2.8617 -1.4991 N 0 0 2.2656 2.2878 -0.2183 C 0 0 2.2408 3.2750 0.5031 O 0 0 3.3738 1.5270 -0.4093 O 0 0 -3.0565 -3.0438 -0.0862 N 0 0 -2.3089 -2.9411 2.1342 N 0 0 -1.0901 -1.7331 -0.6383 H 0 0 -0.4414 -0.7735 2.0068 H 0 0 0.5455 -2.1761 1.5691 H 0 0 1.7672 -0.2333 0.9093 H 0 0 1.2036 -1.0030 -0.5754 H 0 0 -0.7314 0.6269 -0.6393 H 0 0 -0.0913 1.4110 0.8042 H 0 0 1.4536 1.1540 -1.8531 H 0 0 0.9186 3.4643 -2.0619 H 0 0 -0.0202 3.4295 -0.7236 H 0 0 4.1422 1.8696 0.0949 H 0 0 -3.8689 -3.6032 0.1498 H 0 0 -2.9313 -2.7972 -1.0618 H 0 0 -3.1600 -3.5038 2.2410 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 24 > 2.00529 > 11.90355 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5253 -2.5288 1.0670 C 0 0 -0.8741 -2.2038 -0.1050 N 0 0 -1.3372 -1.2356 -1.0800 C 0 0 -0.9904 0.1915 -0.6540 C 0 0 0.5228 0.4465 -0.6273 C 0 0 0.8763 1.9065 -0.3133 C 0 0 3 0 0 0 0.4311 2.2833 1.0281 N 0 0 2.3766 2.1121 -0.3892 C 0 0 3.1325 2.2805 0.5570 O 0 0 2.7944 2.0858 -1.6819 O 0 0 -0.8423 -3.4484 1.8219 N 0 0 -2.6701 -2.0311 1.4415 N 0 0 0.0235 -2.6399 -0.2973 H 0 0 -0.8758 -1.4579 -2.0488 H 0 0 -2.4202 -1.3312 -1.2185 H 0 0 -1.4563 0.8864 -1.3633 H 0 0 -1.4247 0.3997 0.3306 H 0 0 1.0028 -0.2163 0.1048 H 0 0 0.9448 0.1737 -1.6031 H 0 0 0.4007 2.5836 -1.0320 H 0 0 0.7193 3.2389 1.2340 H 0 0 0.8768 1.6873 1.7246 H 0 0 3.7640 2.2165 -1.7537 H 0 0 -1.2065 -3.7776 2.7092 H 0 0 0.0483 -3.8261 1.5177 H 0 0 -2.9258 -2.4415 2.3462 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 25 > 2.01541 > 11.91367 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.2582 -3.0539 1.1062 C 0 0 -1.8252 -1.8550 0.5792 N 0 0 -0.4735 -1.3455 0.7100 C 0 0 -0.3491 0.0048 0.0050 C 0 0 1.0697 0.5689 0.1306 C 0 0 1.2564 1.8943 -0.6191 C 0 0 3 0 0 0 0.4058 2.9450 -0.0608 N 0 0 2.6984 2.3529 -0.5240 C 0 0 3.1198 3.2774 0.1562 O 0 0 3.4940 1.5843 -1.3131 O 0 0 -3.5811 -3.3085 0.8474 N 0 0 -1.5072 -3.8761 1.7835 N 0 0 -2.4910 -1.2843 0.0656 H 0 0 -0.2257 -1.2348 1.7719 H 0 0 0.2309 -2.0612 0.2708 H 0 0 -0.6080 -0.1090 -1.0553 H 0 0 -1.0755 0.7053 0.4349 H 0 0 1.3219 0.6989 1.1918 H 0 0 1.7811 -0.1707 -0.2594 H 0 0 1.0019 1.7787 -1.6788 H 0 0 0.5815 3.8262 -0.5417 H 0 0 0.6363 3.0969 0.9204 H 0 0 4.4329 1.8645 -1.2660 H 0 0 -4.0297 -4.1559 1.1776 H 0 0 -4.1515 -2.6579 0.3186 H 0 0 -2.0732 -4.6866 2.0575 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 26 > 2.03182 > 11.93008 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.7335 -2.0630 1.3501 C 0 0 -1.1694 -1.0328 0.5434 N 0 0 -0.8188 -0.8829 -0.8549 C 0 0 -1.2246 0.4915 -1.3827 C 0 0 -0.5699 1.7038 -0.6997 C 0 0 0.9546 1.7887 -0.8756 C 0 0 3 0 0 0 1.4250 3.1503 -0.6144 N 0 0 1.6993 0.9179 0.1206 C 0 0 1.4560 0.8705 1.3203 O 0 0 2.6996 0.2018 -0.4539 O 0 0 -1.2222 -1.9865 2.6296 N 0 0 0.0627 -3.0189 0.9617 N 0 0 -1.8287 -0.3637 0.9310 H 0 0 0.2517 -1.0492 -1.0067 H 0 0 -1.3437 -1.6525 -1.4327 H 0 0 -2.3130 0.5986 -1.2865 H 0 0 -1.0060 0.5309 -2.4571 H 0 0 -0.8436 1.7252 0.3624 H 0 0 -1.0296 2.5955 -1.1479 H 0 0 1.2207 1.5153 -1.9018 H 0 0 1.1078 3.4544 0.3061 H 0 0 0.9946 3.7915 -1.2801 H 0 0 2.8149 0.3300 -1.4191 H 0 0 -1.8375 -1.2334 2.9168 H 0 0 -0.9802 -2.6798 3.3291 H 0 0 0.2289 -3.6490 1.7540 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 27 > 2.24171 > 12.13997 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5607 -2.6283 0.5279 C 0 0 -0.4042 -1.8858 0.6472 N 0 0 -0.2701 -0.6610 1.4106 C 0 0 -0.7963 0.5436 0.6300 C 0 0 -0.1000 0.8064 -0.7143 C 0 0 1.4064 1.0779 -0.6245 C 0 0 3 0 0 0 1.9572 1.2265 -1.9739 N 0 0 1.6866 2.3747 0.1058 C 0 0 1.6497 3.4956 -0.3820 O 0 0 1.9654 2.1372 1.4133 O 0 0 -1.4134 -3.7217 -0.2876 N 0 0 -2.6878 -2.3449 1.1177 N 0 0 0.4187 -2.1849 0.1313 H 0 0 -0.8110 -0.7502 2.3599 H 0 0 0.7828 -0.5186 1.6732 H 0 0 -1.8669 0.4049 0.4329 H 0 0 -0.7191 1.4354 1.2630 H 0 0 -0.2804 -0.0497 -1.3776 H 0 0 -0.5998 1.6651 -1.1833 H 0 0 1.9380 0.2541 -0.1380 H 0 0 2.9700 1.3309 -1.9201 H 0 0 1.7888 0.3744 -2.5076 H 0 0 2.1355 2.9682 1.9060 H 0 0 -2.1847 -4.3562 -0.4638 H 0 0 -0.5303 -3.9284 -0.7412 H 0 0 -3.3805 -3.0563 0.8601 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 28 > 2.27186 > 12.17012 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.2074 -2.5305 1.1908 C 0 0 -1.6656 -2.2577 -0.0484 N 0 0 -0.3375 -1.7251 -0.2819 C 0 0 -0.3453 -0.2038 -0.1397 C 0 0 1.0403 0.3867 -0.4203 C 0 0 1.0635 1.9192 -0.3514 C 0 0 3 0 0 0 0.7470 2.3950 0.9950 N 0 0 2.4361 2.4421 -0.7275 C 0 0 3.2628 2.9191 0.0368 O 0 0 2.6437 2.3121 -2.0640 O 0 0 -3.4947 -3.0000 1.1214 N 0 0 -1.5836 -2.3699 2.3238 N 0 0 -2.2444 -2.3977 -0.8719 H 0 0 0.3845 -2.1791 0.4065 H 0 0 -0.0271 -1.9997 -1.2964 H 0 0 -1.0767 0.2260 -0.8357 H 0 0 -0.6739 0.0682 0.8703 H 0 0 1.7693 -0.0322 0.2866 H 0 0 1.3679 0.0641 -1.4171 H 0 0 0.3311 2.3489 -1.0443 H 0 0 0.8150 3.4113 1.0291 H 0 0 1.4279 2.0342 1.6623 H 0 0 3.5275 2.6450 -2.3291 H 0 0 -4.0142 -3.2415 1.9583 H 0 0 -3.9669 -3.1202 0.2320 H 0 0 -2.2120 -2.6465 3.0860 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 29 > 2.27276 > 12.17102 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.0543 -2.6952 1.1866 C 0 0 -1.9027 -2.0749 -0.0364 N 0 0 -0.6581 -1.5423 -0.5554 C 0 0 -0.4129 -0.1385 -0.0043 C 0 0 0.8783 0.4620 -0.5698 C 0 0 1.1315 1.8974 -0.0909 C 0 0 3 0 0 0 1.3280 1.9469 1.3577 N 0 0 2.3708 2.4631 -0.7563 C 0 0 3.4548 2.6538 -0.2237 O 0 0 2.1224 2.7426 -2.0627 O 0 0 -3.3480 -3.0770 1.4374 N 0 0 -1.0870 -2.9105 2.0331 N 0 0 -2.7267 -1.9348 -0.6144 H 0 0 0.1763 -2.2099 -0.3117 H 0 0 -0.7265 -1.5034 -1.6485 H 0 0 -1.2620 0.5087 -0.2579 H 0 0 -0.3627 -0.1782 1.0902 H 0 0 1.7300 -0.1784 -0.3036 H 0 0 0.8240 0.4504 -1.6661 H 0 0 0.2826 2.5442 -0.3405 H 0 0 1.5406 2.9007 1.6469 H 0 0 2.1303 1.3761 1.6213 H 0 0 2.9125 3.1102 -2.5130 H 0 0 -3.6021 -3.5454 2.3003 H 0 0 -4.0902 -2.9030 0.7686 H 0 0 -1.4719 -3.3854 2.8569 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 30 > 2.27281 > 12.17107 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5985 -2.8573 1.0035 C 0 0 -1.7343 -1.5168 1.3003 N 0 0 -1.6351 -0.4338 0.3415 C 0 0 -0.1702 -0.0703 0.1041 C 0 0 -0.0405 1.1012 -0.8753 C 0 0 1.4174 1.4335 -1.2120 C 0 0 3 0 0 0 1.4566 2.4310 -2.2832 N 0 0 2.1402 2.0244 -0.0188 C 0 0 2.0950 3.1930 0.3389 O 0 0 2.8435 1.0665 0.6380 O 0 0 -1.7092 -3.6644 2.1074 N 0 0 -1.3884 -3.3340 -0.1911 N 0 0 -1.8759 -1.2469 2.2698 H 0 0 -2.1287 -0.7080 -0.5979 H 0 0 -2.1705 0.4347 0.7417 H 0 0 0.2964 0.1857 1.0628 H 0 0 0.3706 -0.9398 -0.2890 H 0 0 -0.5423 1.9804 -0.4497 H 0 0 -0.5754 0.8449 -1.7995 H 0 0 1.9499 0.5427 -1.5629 H 0 0 2.4225 2.6853 -2.4858 H 0 0 0.9860 3.2846 -1.9849 H 0 0 3.3084 1.4290 1.4220 H 0 0 -1.6296 -4.6728 2.0337 H 0 0 -1.8746 -3.2788 3.0306 H 0 0 -1.3281 -4.3563 -0.1303 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 31 > 2.32954 > 12.2278 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2086 -2.6666 0.9353 C 0 0 -1.3793 -1.3142 0.7250 N 0 0 -1.4662 -0.6936 -0.5827 C 0 0 -1.4419 0.8314 -0.4732 C 0 0 -0.1536 1.4192 0.1230 C 0 0 1.1375 1.0711 -0.6303 C 0 0 3 0 0 0 1.0809 1.5302 -2.0176 N 0 0 2.3265 1.7347 0.0383 C 0 0 2.9691 2.6786 -0.3988 O 0 0 2.6029 1.1294 1.2232 O 0 0 -1.1799 -3.0039 2.2646 N 0 0 -1.0829 -3.5513 -0.0135 N 0 0 -1.5164 -0.7150 1.5341 H 0 0 -0.6520 -1.0438 -1.2256 H 0 0 -2.4059 -0.9994 -1.0568 H 0 0 -1.6109 1.2583 -1.4691 H 0 0 -2.2854 1.1602 0.1475 H 0 0 -0.2663 2.5113 0.1688 H 0 0 -0.0627 1.0955 1.1677 H 0 0 1.3169 -0.0092 -0.6336 H 0 0 1.9657 1.3357 -2.4843 H 0 0 0.9515 2.5408 -2.0464 H 0 0 3.3705 1.5429 1.6728 H 0 0 -1.0590 -3.9658 2.5624 H 0 0 -1.2765 -2.3027 2.9908 H 0 0 -0.9687 -4.4767 0.4145 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 32 > 2.35403 > 12.25229 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0868 -2.5489 1.0665 C 0 0 -1.6071 -1.8309 0.0094 N 0 0 -0.9084 -0.7872 -0.7163 C 0 0 -1.0204 0.5389 0.0339 C 0 0 -0.4298 1.7277 -0.7349 C 0 0 1.0769 1.6393 -1.0065 C 0 0 3 0 0 0 1.4979 2.7928 -1.8055 N 0 0 1.8705 1.6873 0.2821 C 0 0 2.1717 2.6975 0.9024 O 0 0 2.1928 0.4337 0.6921 O 0 0 -1.9752 -3.4549 1.5881 N 0 0 0.1192 -2.4033 1.5388 N 0 0 -2.5686 -2.0057 -0.2693 H 0 0 0.1360 -1.0759 -0.8713 H 0 0 -1.3644 -0.6894 -1.7079 H 0 0 -2.0807 0.7510 0.2252 H 0 0 -0.5505 0.4575 1.0210 H 0 0 -0.9691 1.8261 -1.6864 H 0 0 -0.6469 2.6382 -0.1599 H 0 0 1.3337 0.7352 -1.5674 H 0 0 2.4823 2.6960 -2.0529 H 0 0 0.9849 2.8040 -2.6863 H 0 0 2.6944 0.4435 1.5350 H 0 0 -1.7239 -4.0504 2.3696 H 0 0 -2.9104 -3.5571 1.2096 H 0 0 0.2469 -3.0571 2.3189 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 33 > 2.35728 > 12.25554 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0579 -2.5693 1.0976 C 0 0 -1.6668 -1.7784 0.1450 N 0 0 -1.0082 -0.7392 -0.6235 C 0 0 -0.9508 0.5553 0.1858 C 0 0 -0.3966 1.7467 -0.6058 C 0 0 1.0566 1.5957 -1.0716 C 0 0 3 0 0 0 1.4368 2.7624 -1.8718 N 0 0 2.0077 1.5447 0.1055 C 0 0 2.4398 2.5089 0.7213 O 0 0 2.3096 0.2590 0.4209 O 0 0 -1.9223 -3.4525 1.6933 N 0 0 0.2043 -2.5064 1.4161 N 0 0 -2.6642 -1.8913 -0.0139 H 0 0 -0.0093 -1.0727 -0.9223 H 0 0 -1.5794 -0.5736 -1.5438 H 0 0 -1.9650 0.8115 0.5196 H 0 0 -0.3654 0.4054 1.1005 H 0 0 -1.0451 1.9152 -1.4758 H 0 0 -0.4888 2.6398 0.0271 H 0 0 1.1901 0.7067 -1.6959 H 0 0 2.3757 2.6289 -2.2462 H 0 0 0.8190 2.8394 -2.6789 H 0 0 2.9133 0.2051 1.1922 H 0 0 -1.6076 -4.0951 2.4120 H 0 0 -2.9021 -3.4903 1.4346 H 0 0 0.3927 -3.2010 2.1472 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 34 > 2.35731 > 12.25557 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3181 -2.3221 1.1463 C 0 0 -1.9943 -1.4753 0.2924 N 0 0 -1.5917 -1.1439 -1.0603 C 0 0 -0.9884 0.2594 -1.1230 C 0 0 0.3791 0.3518 -0.4338 C 0 0 1.0512 1.7184 -0.6231 C 0 0 3 0 0 0 0.2672 2.7855 -0.0016 N 0 0 2.4311 1.7170 0.0053 C 0 0 2.7580 2.2911 1.0341 O 0 0 3.2910 0.9744 -0.7400 O 0 0 -1.9209 -2.4364 2.3736 N 0 0 -0.2213 -2.9591 0.8475 N 0 0 -2.8349 -1.0166 0.6330 H 0 0 -0.8972 -1.8864 -1.4691 H 0 0 -2.4855 -1.1699 -1.6939 H 0 0 -0.8738 0.5376 -2.1779 H 0 0 -1.6855 0.9776 -0.6747 H 0 0 0.2749 0.1384 0.6378 H 0 0 1.0332 -0.4320 -0.8371 H 0 0 1.1599 1.9527 -1.6882 H 0 0 0.7543 3.6755 -0.0984 H 0 0 0.1724 2.6121 0.9983 H 0 0 4.1910 0.9594 -0.3501 H 0 0 -1.5308 -3.0268 3.1001 H 0 0 -2.7745 -1.9349 2.5928 H 0 0 0.0666 -3.5155 1.6600 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 35 > 2.35899 > 12.25725 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6455 -1.6574 1.5398 C 0 0 -1.1534 -1.9606 0.2871 N 0 0 -1.4462 -1.2337 -0.9326 C 0 0 -0.2637 -0.3559 -1.3434 C 0 0 -0.0461 0.8329 -0.3976 C 0 0 1.0312 1.7998 -0.9034 C 0 0 3 0 0 0 1.0498 2.9963 -0.0595 N 0 0 2.4100 1.1759 -0.8322 C 0 0 3.1206 1.1210 0.1617 O 0 0 2.7597 0.6478 -2.0330 O 0 0 -1.1839 -2.5049 2.5151 N 0 0 -2.4628 -0.6763 1.8001 N 0 0 -0.5095 -2.7419 0.1976 H 0 0 -1.6305 -1.9671 -1.7258 H 0 0 -2.3611 -0.6382 -0.8388 H 0 0 0.6447 -0.9678 -1.3917 H 0 0 -0.4519 0.0233 -2.3552 H 0 0 -0.9958 1.3736 -0.2914 H 0 0 0.2250 0.4614 0.5988 H 0 0 0.8213 2.1170 -1.9308 H 0 0 1.7910 3.6254 -0.3653 H 0 0 1.2614 2.7421 0.9047 H 0 0 3.6459 0.2282 -2.0021 H 0 0 -1.4648 -2.3975 3.4836 H 0 0 -0.5477 -3.2644 2.2987 H 0 0 -2.6668 -0.6773 2.8054 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 36 > 2.4364 > 12.33466 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6817 -1.9676 1.3137 C 0 0 -0.9826 -2.1623 0.1403 N 0 0 -1.2019 -1.4453 -1.1004 C 0 0 -0.1088 -0.4012 -1.3295 C 0 0 -0.1891 0.7732 -0.3449 C 0 0 0.7980 1.8965 -0.6838 C 0 0 3 0 0 0 0.5395 3.0513 0.1785 N 0 0 2.2302 1.4650 -0.4432 C 0 0 2.8088 1.4720 0.6342 O 0 0 2.8009 1.0334 -1.5971 O 0 0 -1.2461 -2.7730 2.3355 N 0 0 -2.6565 -1.1163 1.4659 N 0 0 -0.2293 -2.8447 0.1347 H 0 0 -1.1697 -2.1721 -1.9200 H 0 0 -2.1953 -0.9840 -1.1307 H 0 0 0.8742 -0.8820 -1.2596 H 0 0 -0.2088 -0.0171 -2.3520 H 0 0 -1.2112 1.1738 -0.3607 H 0 0 -0.0029 0.4085 0.6733 H 0 0 0.6793 2.2209 -1.7235 H 0 0 1.2172 3.7876 -0.0147 H 0 0 0.6603 2.7923 1.1569 H 0 0 3.7256 0.7374 -1.4577 H 0 0 -1.6713 -2.7345 3.2553 H 0 0 -0.4859 -3.4310 2.2035 H 0 0 -2.9959 -1.1757 2.4322 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 37 > 2.43644 > 12.3347 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3766 -2.2927 1.2096 C 0 0 -0.7501 -2.2994 -0.0194 N 0 0 -1.0386 -1.4981 -1.1930 C 0 0 -0.0565 -0.3327 -1.3209 C 0 0 -0.2692 0.7555 -0.2612 C 0 0 0.6048 1.9935 -0.4977 C 0 0 3 0 0 0 0.2024 3.0541 0.4300 N 0 0 2.0712 1.6968 -0.2351 C 0 0 2.6093 1.7352 0.8643 O 0 0 2.7385 1.3521 -1.3669 O 0 0 -2.4219 -1.4251 1.3931 N 0 0 -0.9813 -3.0936 2.1649 N 0 0 0.0304 -2.9432 -0.1261 H 0 0 -2.0762 -1.1512 -1.2215 H 0 0 -0.9155 -2.1444 -2.0702 H 0 0 -0.1795 0.1117 -2.3162 H 0 0 0.9693 -0.7153 -1.2639 H 0 0 -1.3257 1.0535 -0.2745 H 0 0 -0.0636 0.3405 0.7335 H 0 0 0.4741 2.3795 -1.5141 H 0 0 0.8037 3.8679 0.3081 H 0 0 0.3248 2.7423 1.3928 H 0 0 2.2009 1.3448 -2.1871 H 0 0 -2.7211 -0.7685 0.6830 H 0 0 -2.9155 -1.3864 2.2785 H 0 0 -1.5712 -2.9347 2.9891 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 38 > 2.44432 > 12.34258 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2382 -2.4411 0.0233 C 0 0 -0.8463 -1.8712 1.2167 N 0 0 0.4105 -1.1898 1.4572 C 0 0 0.1772 0.2990 1.7143 C 0 0 -0.3754 1.0873 0.5172 C 0 0 0.5453 1.1337 -0.7083 C 0 0 3 0 0 0 -0.1351 1.8279 -1.8043 N 0 0 1.8091 1.9148 -0.4154 C 0 0 1.9239 3.1320 -0.4447 O 0 0 2.8227 1.0757 -0.0796 O 0 0 -2.4896 -3.0006 0.0847 N 0 0 -0.5205 -2.4625 -1.0640 N 0 0 -1.4880 -1.9136 2.0039 H 0 0 0.8658 -1.6307 2.3514 H 0 0 1.1235 -1.3473 0.6422 H 0 0 -0.5289 0.4098 2.5477 H 0 0 1.1167 0.7528 2.0501 H 0 0 -1.3479 0.6648 0.2336 H 0 0 -0.5768 2.1114 0.8607 H 0 0 0.8046 0.1311 -1.0604 H 0 0 0.4450 1.7944 -2.6421 H 0 0 -0.9966 1.3353 -2.0376 H 0 0 3.6472 1.5653 0.1269 H 0 0 -2.9048 -3.4547 -0.7215 H 0 0 -3.0383 -2.9779 0.9373 H 0 0 -1.0501 -2.9461 -1.7974 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 39 > 2.56332 > 12.46158 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.9976 -2.5402 0.5774 C 0 0 -1.6076 -1.4040 1.0668 N 0 0 -0.9288 -0.2580 1.6392 C 0 0 -1.0763 0.9650 0.7339 C 0 0 -0.3770 0.8541 -0.6293 C 0 0 1.1485 0.7118 -0.5651 C 0 0 3 0 0 0 1.6788 0.5228 -1.9176 N 0 0 1.7939 1.9664 -0.0151 C 0 0 2.0433 2.9823 -0.6486 O 0 0 2.0448 1.8321 1.3127 O 0 0 -1.8921 -3.4517 0.0755 N 0 0 0.2874 -2.7555 0.5770 N 0 0 -2.6209 -1.3424 1.0171 H 0 0 -1.4004 -0.0361 2.6034 H 0 0 0.1225 -0.4715 1.8553 H 0 0 -2.1438 1.1472 0.5531 H 0 0 -0.7037 1.8478 1.2662 H 0 0 -0.8050 0.0059 -1.1789 H 0 0 -0.6351 1.7525 -1.2069 H 0 0 1.4516 -0.1518 0.0341 H 0 0 2.6831 0.3534 -1.8702 H 0 0 1.2702 -0.3149 -2.3304 H 0 0 2.4517 2.6410 1.6900 H 0 0 -1.5823 -4.3337 -0.3176 H 0 0 -2.8902 -3.2724 0.0817 H 0 0 0.4661 -3.6739 0.1562 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 40 > 2.56393 > 12.46219 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4911 -2.7459 0.8909 C 0 0 -0.3000 -2.1399 0.5478 N 0 0 -0.1681 -0.9882 -0.3242 C 0 0 -0.3763 0.2992 0.4717 C 0 0 -0.3624 1.5634 -0.3969 C 0 0 0.9617 1.8417 -1.1182 C 0 0 3 0 0 0 0.8141 3.0234 -1.9713 N 0 0 2.0687 2.1508 -0.1323 C 0 0 2.2777 3.2340 0.3957 O 0 0 2.8061 1.0396 0.1230 O 0 0 -1.3275 -3.7976 1.7565 N 0 0 -2.6622 -2.3793 0.4519 N 0 0 0.5590 -2.4886 0.9641 H 0 0 0.8362 -1.0070 -0.7588 H 0 0 -0.8786 -1.0542 -1.1558 H 0 0 -1.3455 0.2548 0.9852 H 0 0 0.3774 0.3739 1.2647 H 0 0 -1.1723 1.4834 -1.1342 H 0 0 -0.6147 2.4152 0.2494 H 0 0 1.2569 1.0044 -1.7583 H 0 0 1.6675 3.1639 -2.5113 H 0 0 0.0720 2.8632 -2.6516 H 0 0 3.5204 1.2178 0.7713 H 0 0 -2.1206 -4.3338 2.0911 H 0 0 -0.4095 -4.0717 2.0888 H 0 0 -3.3731 -2.9955 0.8609 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 41 > 2.59321 > 12.49147 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9007 -2.0815 1.2740 C 0 0 -1.6221 -1.8570 -0.0584 N 0 0 -0.2998 -1.8401 -0.6522 C 0 0 0.1333 -0.4122 -0.9854 C 0 0 0.4275 0.4296 0.2637 C 0 0 0.8603 1.8608 -0.0769 C 0 0 3 0 0 0 0.9347 2.6548 1.1511 N 0 0 2.2353 1.8871 -0.7126 C 0 0 3.3008 1.8264 -0.1153 O 0 0 2.1374 1.9631 -2.0646 O 0 0 -3.2424 -2.0268 1.5560 N 0 0 -1.0060 -2.3217 2.1905 N 0 0 -2.3969 -1.6662 -0.6881 H 0 0 0.4396 -2.3310 -0.0096 H 0 0 -0.3411 -2.4200 -1.5813 H 0 0 1.0351 -0.4717 -1.6053 H 0 0 -0.6401 0.0810 -1.5871 H 0 0 -0.4751 0.4720 0.8860 H 0 0 1.2035 -0.0707 0.8579 H 0 0 0.1343 2.3392 -0.7435 H 0 0 1.2596 3.5967 0.9366 H 0 0 1.6168 2.2487 1.7904 H 0 0 3.0194 1.9681 -2.4939 H 0 0 -3.5900 -2.1734 2.4974 H 0 0 -3.9278 -1.8377 0.8330 H 0 0 -1.4835 -2.4495 3.0894 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 42 > 2.59449 > 12.49275 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4593 -2.8614 0.9553 C 0 0 -0.9250 -1.6056 0.7527 N 0 0 -1.6086 -0.4467 0.2078 C 0 0 -0.6602 0.7495 0.0937 C 0 0 0.3956 0.5573 -1.0075 C 0 0 1.3693 1.7350 -1.1663 C 0 0 3 0 0 0 0.6645 2.9745 -1.4898 N 0 0 2.1930 1.9688 0.0848 C 0 0 2.1729 2.9682 0.7890 O 0 0 3.0000 0.9032 0.3292 O 0 0 -2.7722 -3.0474 0.6047 N 0 0 -0.7394 -3.8279 1.4608 N 0 0 0.0436 -1.4695 1.0309 H 0 0 -2.0289 -0.6817 -0.7766 H 0 0 -2.4365 -0.1761 0.8729 H 0 0 -0.1720 0.9250 1.0596 H 0 0 -1.2618 1.6382 -0.1303 H 0 0 0.9710 -0.3540 -0.8040 H 0 0 -0.1164 0.3887 -1.9641 H 0 0 2.0669 1.5223 -1.9854 H 0 0 1.3402 3.7087 -1.6984 H 0 0 0.1154 2.8438 -2.3385 H 0 0 3.5470 1.0375 1.1323 H 0 0 -3.2233 -3.9474 0.7286 H 0 0 -3.3420 -2.3027 0.2206 H 0 0 -1.3227 -4.6693 1.5270 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 43 > 2.66016 > 12.55842 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8155 -2.8799 0.5820 C 0 0 -1.3341 -1.6232 0.2772 N 0 0 -0.6946 -0.6919 1.1885 C 0 0 -0.2474 0.5765 0.4576 C 0 0 0.9276 0.3184 -0.5000 C 0 0 1.4544 1.5740 -1.2117 C 0 0 3 0 0 0 0.4096 2.2161 -2.0080 N 0 0 2.0059 2.5963 -0.2376 C 0 0 1.5648 3.7193 -0.0393 O 0 0 3.1003 2.1040 0.3998 O 0 0 -1.6765 -3.3061 1.8783 N 0 0 -2.3792 -3.6266 -0.3303 N 0 0 -1.4568 -1.3058 -0.6810 H 0 0 -1.4083 -0.4127 1.9719 H 0 0 0.1684 -1.1647 1.6709 H 0 0 -1.0966 1.0031 -0.0891 H 0 0 0.0546 1.3135 1.2109 H 0 0 1.7467 -0.1455 0.0643 H 0 0 0.6257 -0.4137 -1.2597 H 0 0 2.2686 1.2928 -1.8903 H 0 0 0.8133 2.9762 -2.5543 H 0 0 0.0351 1.5492 -2.6817 H 0 0 3.4769 2.7539 1.0306 H 0 0 -2.0091 -4.2202 2.1659 H 0 0 -1.2493 -2.7317 2.5956 H 0 0 -2.6634 -4.5123 0.1025 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 44 > 2.68334 > 12.5816 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8405 -2.3971 0.7068 C 0 0 -0.8045 -1.8102 0.0101 N 0 0 0.4617 -1.3967 0.5817 C 0 0 0.3443 -0.0404 1.2774 C 0 0 -0.1142 1.1181 0.3782 C 0 0 0.7981 1.4151 -0.8175 C 0 0 3 0 0 0 0.1892 2.4615 -1.6432 N 0 0 2.1509 1.9266 -0.3666 C 0 0 2.4171 3.0831 -0.0710 O 0 0 3.0509 0.9122 -0.3044 O 0 0 -2.9359 -2.6540 -0.0782 N 0 0 -1.8082 -2.6892 1.9764 N 0 0 -0.9383 -1.6073 -0.9767 H 0 0 0.8131 -2.1492 1.2973 H 0 0 1.2146 -1.3573 -0.2118 H 0 0 -0.3673 -0.1229 2.1087 H 0 0 1.3108 0.2084 1.7312 H 0 0 -1.1299 0.9059 0.0196 H 0 0 -0.1953 2.0136 1.0098 H 0 0 0.9285 0.5346 -1.4539 H 0 0 0.8075 2.6948 -2.4190 H 0 0 0.0711 3.3143 -1.0974 H 0 0 3.9305 1.2234 -0.0015 H 0 0 -3.7702 -3.0847 0.3049 H 0 0 -2.9460 -2.4213 -1.0652 H 0 0 -2.7040 -3.1156 2.2375 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 45 > 2.69425 > 12.59251 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.7957 -2.4079 0.7604 C 0 0 -1.7782 -1.5611 0.2909 N 0 0 -1.6837 -0.7258 -0.8902 C 0 0 -1.6290 0.7524 -0.5034 C 0 0 -0.3642 1.1738 0.2583 C 0 0 0.9465 1.0286 -0.5272 C 0 0 3 0 0 0 0.9375 1.8620 -1.7292 N 0 0 2.1202 1.4536 0.3342 C 0 0 2.7780 2.4764 0.2077 O 0 0 2.3616 0.5257 1.2973 O 0 0 -1.1553 -3.0528 1.9169 N 0 0 0.3604 -2.5974 0.1902 N 0 0 -2.6453 -1.4920 0.8168 H 0 0 -0.8348 -1.0054 -1.5219 H 0 0 -2.5832 -0.8949 -1.4933 H 0 0 -1.7315 1.3596 -1.4105 H 0 0 -2.4985 0.9899 0.1233 H 0 0 -0.4855 2.2212 0.5683 H 0 0 -0.2995 0.6034 1.1933 H 0 0 1.1168 -0.0074 -0.8352 H 0 0 1.8345 1.7907 -2.2077 H 0 0 0.8198 2.8418 -1.4742 H 0 0 3.1184 0.7808 1.8668 H 0 0 -0.5282 -3.7059 2.3737 H 0 0 -2.0579 -2.8959 2.3517 H 0 0 0.8940 -3.2737 0.7470 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 46 > 2.79443 > 12.69269 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.7520 -2.1976 0.9288 C 0 0 -1.7194 -1.4291 0.3153 N 0 0 -1.5813 -0.7513 -0.9588 C 0 0 -1.5489 0.7648 -0.7635 C 0 0 -0.3194 1.2920 -0.0100 C 0 0 1.0236 1.0609 -0.7161 C 0 0 3 0 0 0 1.0640 1.7413 -2.0103 N 0 0 2.1590 1.5953 0.1354 C 0 0 2.8195 2.5999 -0.0867 O 0 0 2.3614 0.7923 1.2129 O 0 0 -1.1543 -2.6913 2.1441 N 0 0 0.4272 -2.4470 0.4338 N 0 0 -2.6073 -1.3017 0.7934 H 0 0 -0.7063 -1.1014 -1.5153 H 0 0 -2.4549 -1.0051 -1.5701 H 0 0 -1.6150 1.2495 -1.7446 H 0 0 -2.4453 1.0725 -0.2094 H 0 0 -0.4584 2.3690 0.1588 H 0 0 -0.2919 0.8460 0.9921 H 0 0 1.2087 -0.0037 -0.8881 H 0 0 1.9810 1.6192 -2.4379 H 0 0 0.9327 2.7439 -1.8825 H 0 0 3.0934 1.1193 1.7782 H 0 0 -0.5424 -3.2730 2.7060 H 0 0 -2.0744 -2.4888 2.5194 H 0 0 0.9416 -3.0399 1.0942 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 47 > 2.79468 > 12.69294 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9581 -2.4457 1.2616 C 0 0 -2.0825 -1.6575 0.1360 N 0 0 -1.3173 -0.4544 -0.1307 C 0 0 0.0412 -0.8169 -0.7284 C 0 0 0.8518 0.4047 -1.1784 C 0 0 1.2234 1.3899 -0.0614 C 0 0 3 0 0 0 2.0099 0.7344 0.9828 N 0 0 2.0471 2.5323 -0.6254 C 0 0 3.2405 2.7238 -0.4415 O 0 0 1.2693 3.3485 -1.3841 O 0 0 -2.7851 -3.5401 1.2437 N 0 0 -1.1494 -2.1983 2.2533 N 0 0 -2.7277 -1.9504 -0.5925 H 0 0 -1.8791 0.1638 -0.8399 H 0 0 -1.2081 0.1308 0.7882 H 0 0 0.6216 -1.4125 -0.0138 H 0 0 -0.1133 -1.4643 -1.6017 H 0 0 1.7666 0.0487 -1.6718 H 0 0 0.2851 0.9333 -1.9561 H 0 0 0.3294 1.8196 0.4027 H 0 0 2.2889 1.4160 1.6872 H 0 0 2.8690 0.3547 0.5873 H 0 0 1.7828 4.0961 -1.7580 H 0 0 -2.7973 -4.2049 2.0096 H 0 0 -3.4100 -3.7187 0.4653 H 0 0 -1.2565 -2.9379 2.9560 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 48 > 2.80572 > 12.70398 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9630 -2.8342 0.9450 C 0 0 -1.7541 -1.8352 0.0166 N 0 0 -0.5190 -1.0931 -0.1504 C 0 0 -0.4683 0.0721 0.8364 C 0 0 0.8572 0.8426 0.7981 C 0 0 1.1864 1.5142 -0.5423 C 0 0 3 0 0 0 0.1464 2.4680 -0.9260 N 0 0 2.5009 2.2649 -0.4411 C 0 0 2.6416 3.4793 -0.4256 O 0 0 3.5409 1.3931 -0.3712 O 0 0 -3.2342 -3.3483 0.9024 N 0 0 -1.0642 -3.2650 1.7847 N 0 0 -2.5298 -1.5555 -0.5775 H 0 0 0.3453 -1.7543 -0.0210 H 0 0 -0.4853 -0.7188 -1.1787 H 0 0 -1.3094 0.7518 0.6526 H 0 0 -0.6084 -0.3080 1.8564 H 0 0 0.8378 1.6015 1.5924 H 0 0 1.6686 0.1544 1.0691 H 0 0 1.2848 0.7743 -1.3437 H 0 0 0.4095 2.9399 -1.7901 H 0 0 0.0559 3.1917 -0.2139 H 0 0 4.4020 1.8584 -0.3058 H 0 0 -3.5246 -4.0902 1.5300 H 0 0 -3.9229 -3.0031 0.2430 H 0 0 -1.4801 -4.0074 2.3577 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 49 > 2.89783 > 12.79609 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.0253 -2.8100 0.8748 C 0 0 -1.9875 -1.4535 0.6255 N 0 0 -0.9057 -0.7552 -0.0425 C 0 0 0.1962 -0.4126 0.9587 C 0 0 1.4250 0.2363 0.3101 C 0 0 1.1665 1.5808 -0.3836 C 0 0 3 0 0 0 0.6324 2.5667 0.5553 N 0 0 2.4593 2.1286 -0.9583 C 0 0 3.0889 3.0886 -0.5377 O 0 0 2.8450 1.3990 -2.0379 O 0 0 -3.1547 -3.1998 1.5490 N 0 0 -1.0999 -3.6551 0.5170 N 0 0 -2.7505 -0.8762 0.9682 H 0 0 -0.5118 -1.3594 -0.8676 H 0 0 -1.3144 0.1603 -0.4822 H 0 0 -0.2057 0.2362 1.7466 H 0 0 0.5259 -1.3289 1.4651 H 0 0 2.1948 0.3659 1.0834 H 0 0 1.8517 -0.4705 -0.4136 H 0 0 0.4539 1.4720 -1.2080 H 0 0 0.5196 3.4656 0.0884 H 0 0 1.2910 2.7149 1.3189 H 0 0 3.6801 1.7371 -2.4261 H 0 0 -3.3125 -4.1705 1.7969 H 0 0 -3.8666 -2.5306 1.8203 H 0 0 -1.3767 -4.5938 0.8243 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 50 > 2.89797 > 12.79623 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7077 -2.5886 1.3824 C 0 0 -0.8424 -1.7476 0.7142 N 0 0 -1.0399 -1.2837 -0.6459 C 0 0 0.0345 -0.2709 -1.0438 C 0 0 -0.1036 1.0602 -0.2906 C 0 0 0.9223 2.0997 -0.7608 C 0 0 3 0 0 0 0.6919 3.3846 -0.1028 N 0 0 2.3480 1.6962 -0.4550 C 0 0 3.2355 1.6238 -1.2949 O 0 0 2.5422 1.4350 0.8615 O 0 0 -1.2893 -2.8906 2.6534 N 0 0 -2.8144 -3.0592 0.8801 N 0 0 0.0127 -1.4636 1.1840 H 0 0 -0.9886 -2.1426 -1.3245 H 0 0 -2.0343 -0.8351 -0.7512 H 0 0 1.0281 -0.7016 -0.8711 H 0 0 -0.0511 -0.0804 -2.1206 H 0 0 -1.1160 1.4520 -0.4553 H 0 0 -0.0059 0.8870 0.7883 H 0 0 0.8316 2.2376 -1.8447 H 0 0 1.3078 4.0909 -0.5045 H 0 0 -0.2593 3.6996 -0.2899 H 0 0 3.4707 1.1810 1.0498 H 0 0 -1.8319 -3.4988 3.2569 H 0 0 -0.4264 -2.5139 3.0301 H 0 0 -3.2658 -3.6550 1.5828 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 51 > 2.93064 > 12.8289 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9100 -3.1254 1.0396 C 0 0 -0.9623 -2.2169 0.6148 N 0 0 -1.1773 -0.8137 0.3120 C 0 0 0.1354 -0.1637 -0.1276 C 0 0 -0.0603 1.3218 -0.4497 C 0 0 1.2155 1.9856 -0.9805 C 0 0 3 0 0 0 0.9161 3.3495 -1.4196 N 0 0 2.2673 2.0981 0.1032 C 0 0 2.3120 2.9567 0.9729 O 0 0 3.1655 1.0843 0.0054 O 0 0 -3.1930 -2.6654 1.1934 N 0 0 -1.5918 -4.3693 1.2831 N 0 0 -0.0126 -2.5626 0.5019 H 0 0 -1.9204 -0.7200 -0.4881 H 0 0 -1.5624 -0.3003 1.2003 H 0 0 0.8804 -0.2825 0.6682 H 0 0 0.5265 -0.6854 -1.0101 H 0 0 -0.8566 1.4136 -1.2001 H 0 0 -0.4111 1.8406 0.4523 H 0 0 1.6196 1.4306 -1.8348 H 0 0 1.7456 3.7616 -1.8458 H 0 0 0.2056 3.3257 -2.1502 H 0 0 3.8480 1.1335 0.7083 H 0 0 -3.9358 -3.2831 1.5027 H 0 0 -3.4503 -1.7031 1.0073 H 0 0 -2.4355 -4.8693 1.5843 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 52 > 3.0174 > 12.91566 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0345 -2.3328 1.1492 C 0 0 -1.3611 -1.7186 -0.0424 N 0 0 -1.9116 -0.3920 -0.2460 C 0 0 -0.8287 0.6851 -0.1586 C 0 0 0.1959 0.5821 -1.3003 C 0 0 1.2960 1.6541 -1.2646 C 0 0 3 0 0 0 0.7347 3.0019 -1.3429 N 0 0 2.1422 1.5631 -0.0100 C 0 0 2.2359 2.4136 0.8636 O 0 0 2.8237 0.3880 0.0203 O 0 0 -1.2795 -1.6406 2.3072 N 0 0 -0.5142 -3.5319 1.1659 N 0 0 -1.1697 -2.2405 -0.8942 H 0 0 -2.3845 -0.3563 -1.2343 H 0 0 -2.7073 -0.1923 0.4801 H 0 0 -1.3221 1.6633 -0.1970 H 0 0 -0.3166 0.6231 0.8080 H 0 0 0.6660 -0.4087 -1.2757 H 0 0 -0.3334 0.6475 -2.2601 H 0 0 1.9641 1.5183 -2.1236 H 0 0 0.1723 3.0894 -2.1885 H 0 0 1.4884 3.6827 -1.4309 H 0 0 3.3834 0.3123 0.8224 H 0 0 -1.0607 -2.0439 3.2119 H 0 0 -1.6728 -0.7071 2.3112 H 0 0 -0.3491 -3.8027 2.1416 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 53 > 3.01811 > 12.91637 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5286 -2.7288 1.0823 C 0 0 -0.9901 -1.4842 0.8307 N 0 0 -1.6185 -0.4727 0.0023 C 0 0 -0.7064 0.7444 -0.1657 C 0 0 0.5194 0.4392 -1.0434 C 0 0 1.5053 1.6090 -1.2050 C 0 0 3 0 0 0 0.8329 2.8117 -1.6911 N 0 0 2.2363 1.9404 0.0828 C 0 0 2.2504 1.2449 1.0894 O 0 0 2.9545 3.0882 -0.0289 O 0 0 -0.7458 -3.4958 1.9074 N 0 0 -2.6606 -3.1552 0.5973 N 0 0 -0.1155 -1.2367 1.2850 H 0 0 -1.8705 -0.8905 -0.9791 H 0 0 -2.5526 -0.1546 0.4790 H 0 0 -1.2942 1.5452 -0.6296 H 0 0 -0.3923 1.1067 0.8197 H 0 0 1.0602 -0.4224 -0.6325 H 0 0 0.1676 0.1352 -2.0384 H 0 0 2.2710 1.3072 -1.9304 H 0 0 1.5257 3.5284 -1.9047 H 0 0 0.3572 2.6059 -2.5688 H 0 0 3.4535 3.2866 0.7920 H 0 0 -1.0222 -4.4343 2.1744 H 0 0 0.1335 -3.1493 2.2751 H 0 0 -2.8250 -4.1084 0.9391 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 54 > 3.08038 > 12.97864 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.1223 -2.2255 0.9214 C 0 0 -1.0284 -2.2223 0.0806 N 0 0 0.3578 -1.9545 0.4137 C 0 0 0.6300 -0.4529 0.5220 C 0 0 0.4650 0.2727 -0.8234 C 0 0 0.7982 1.7720 -0.7815 C 0 0 3 0 0 0 -0.0497 2.4822 0.1749 N 0 0 2.2468 2.0278 -0.4146 C 0 0 2.6495 2.6071 0.5840 O 0 0 3.0745 1.5345 -1.3726 O 0 0 -1.9003 -1.9775 2.2516 N 0 0 -3.3228 -2.4604 0.4605 N 0 0 -1.2073 -2.4018 -0.9044 H 0 0 0.6326 -2.4599 1.3460 H 0 0 0.9954 -2.3866 -0.3664 H 0 0 -0.0331 -0.0070 1.2716 H 0 0 1.6564 -0.3205 0.8836 H 0 0 1.1034 -0.2175 -1.5694 H 0 0 -0.5676 0.1539 -1.1761 H 0 0 0.6271 2.2103 -1.7721 H 0 0 0.1139 3.4856 0.0990 H 0 0 -1.0300 2.3350 -0.0626 H 0 0 4.0177 1.6961 -1.1569 H 0 0 -2.6672 -1.9692 2.9154 H 0 0 -0.9782 -1.7824 2.6230 H 0 0 -3.9865 -2.4184 1.2417 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 55 > 3.08128 > 12.97954 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.1338 -2.4205 1.3050 C 0 0 -1.8219 -2.0790 0.0036 N 0 0 -0.5538 -1.5599 -0.4701 C 0 0 -0.4592 -0.0585 -0.2015 C 0 0 0.8660 0.5133 -0.7146 C 0 0 0.9705 2.0374 -0.5635 C 0 0 3 0 0 0 0.9707 2.4641 0.8353 N 0 0 2.2589 2.5350 -1.1890 C 0 0 3.2616 2.8984 -0.5911 O 0 0 2.1641 2.5199 -2.5447 O 0 0 -3.4243 -2.8705 1.4356 N 0 0 -1.3355 -2.3469 2.3316 N 0 0 -2.5517 -2.1656 -0.6988 H 0 0 0.2809 -2.0990 -0.0085 H 0 0 -0.4878 -1.7433 -1.5488 H 0 0 -1.2969 0.4546 -0.6904 H 0 0 -0.5590 0.1279 0.8737 H 0 0 1.7018 0.0268 -0.1938 H 0 0 0.9785 0.2491 -1.7742 H 0 0 0.1362 2.5377 -1.0688 H 0 0 1.6778 1.9448 1.3548 H 0 0 0.0780 2.2318 1.2679 H 0 0 2.9897 2.8353 -2.9704 H 0 0 -3.7893 -3.1578 2.3373 H 0 0 -4.0497 -2.9302 0.6397 H 0 0 -0.4218 -1.9901 2.0388 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 56 > 3.09356 > 12.99182 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7819 -2.6634 1.1986 C 0 0 -1.4192 -1.3930 0.8007 N 0 0 -1.5043 -0.8438 -0.5403 C 0 0 -0.9591 0.5856 -0.5860 C 0 0 0.5612 0.6416 -0.3820 C 0 0 1.1486 2.0472 -0.5739 C 0 0 3 0 0 0 0.6788 2.9765 0.4531 N 0 0 2.6610 1.9910 -0.4824 C 0 0 3.3451 2.3707 0.4572 O 0 0 3.1836 1.4433 -1.6111 O 0 0 -2.2687 -3.5069 0.2328 N 0 0 -1.6642 -3.0399 2.4445 N 0 0 -1.0745 -0.7674 1.5244 H 0 0 -0.9501 -1.4747 -1.2444 H 0 0 -2.5541 -0.8292 -0.8543 H 0 0 -1.2018 1.0169 -1.5648 H 0 0 -1.4682 1.1933 0.1709 H 0 0 0.8210 0.2659 0.6163 H 0 0 1.0366 -0.0462 -1.0936 H 0 0 0.8791 2.4522 -1.5563 H 0 0 1.0706 3.9021 0.2807 H 0 0 -0.3318 3.0859 0.3852 H 0 0 4.1626 1.3946 -1.5721 H 0 0 -2.5522 -4.4538 0.4611 H 0 0 -2.3708 -3.2229 -0.7345 H 0 0 -1.9863 -4.0107 2.5241 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 57 > 3.12494 > 13.0232 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8780 -3.0279 1.0329 C 0 0 -0.9563 -2.1741 0.4637 N 0 0 -1.1287 -0.7377 0.3586 C 0 0 0.0881 -0.1096 -0.3200 C 0 0 -0.0672 1.4100 -0.4465 C 0 0 1.1176 2.0563 -1.1753 C 0 0 3 0 0 0 0.8810 3.4849 -1.3766 N 0 0 2.4154 1.9246 -0.4090 C 0 0 3.4242 1.3936 -0.8547 O 0 0 2.3428 2.4674 0.8317 O 0 0 -1.4811 -4.3408 1.0093 N 0 0 -3.0149 -2.6501 1.5462 N 0 0 -0.0980 -2.5693 0.0896 H 0 0 -2.0326 -0.5199 -0.2216 H 0 0 -1.2578 -0.3105 1.3596 H 0 0 0.9896 -0.3502 0.2567 H 0 0 0.2223 -0.5513 -1.3155 H 0 0 -0.9917 1.6235 -0.9991 H 0 0 -0.1906 1.8447 0.5538 H 0 0 1.2492 1.5807 -2.1543 H 0 0 1.6239 3.8775 -1.9542 H 0 0 0.0162 3.6183 -1.8995 H 0 0 3.1895 2.3789 1.3189 H 0 0 -2.0644 -5.0753 1.3952 H 0 0 -0.5931 -4.6182 0.6059 H 0 0 -3.5065 -3.4785 1.8990 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 58 > 3.12838 > 13.02664 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.9490 -2.5285 0.8856 C 0 0 -0.9310 -1.9973 -0.3875 N 0 0 -1.6687 -0.8252 -0.8170 C 0 0 -0.9595 0.4636 -0.3976 C 0 0 0.3841 0.6569 -1.1209 C 0 0 1.1630 1.9175 -0.7079 C 0 0 3 0 0 0 0.3472 3.1208 -0.8549 N 0 0 1.6811 1.8437 0.7167 C 0 0 1.7240 0.8319 1.4033 O 0 0 2.1758 3.0380 1.1345 O 0 0 -0.1261 -3.6175 1.0233 N 0 0 -1.6639 -2.0654 1.8720 N 0 0 -0.3277 -2.4274 -1.0831 H 0 0 -1.7783 -0.8525 -1.9071 H 0 0 -2.6813 -0.8472 -0.3983 H 0 0 -1.6234 1.3041 -0.6317 H 0 0 -0.8107 0.4688 0.6876 H 0 0 1.0210 -0.2202 -0.9511 H 0 0 0.1958 0.6968 -2.2020 H 0 0 2.0434 1.9992 -1.3573 H 0 0 0.9230 3.9464 -0.6935 H 0 0 0.0121 3.1913 -1.8149 H 0 0 2.5398 2.9830 2.0437 H 0 0 -0.0426 -4.1071 1.9076 H 0 0 0.4254 -3.9657 0.2468 H 0 0 -1.4906 -2.6430 2.7019 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 59 > 3.21787 > 13.11613 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9722 -2.5037 1.4538 C 0 0 -1.5493 -1.2844 0.9658 N 0 0 -1.6837 -0.7978 -0.3952 C 0 0 -1.0379 0.5805 -0.5535 C 0 0 0.4930 0.5273 -0.4546 C 0 0 1.1559 1.8855 -0.7219 C 0 0 3 0 0 0 0.7679 2.8721 0.2857 N 0 0 2.6658 1.7492 -0.6942 C 0 0 3.4136 2.1629 0.1803 O 0 0 3.1033 1.0898 -1.7988 O 0 0 -2.5806 -3.3558 0.5677 N 0 0 -1.7975 -2.8262 2.7080 N 0 0 -1.1151 -0.6503 1.6316 H 0 0 -1.2264 -1.5039 -1.0974 H 0 0 -2.7483 -0.7176 -0.6422 H 0 0 -1.3154 0.9813 -1.5361 H 0 0 -1.4443 1.2649 0.2006 H 0 0 0.7951 0.1556 0.5333 H 0 0 0.8684 -0.2068 -1.1793 H 0 0 0.8648 2.2716 -1.7055 H 0 0 1.2552 3.7511 0.1167 H 0 0 1.0505 2.5551 1.2123 H 0 0 4.0792 0.9904 -1.8005 H 0 0 -2.9134 -4.2670 0.8642 H 0 0 -2.7291 -3.1123 -0.4047 H 0 0 -2.1806 -3.7657 2.8601 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 60 > 3.22364 > 13.1219 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.3195 -2.9951 1.1181 C 0 0 -1.8246 -1.8739 0.4854 N 0 0 -0.5227 -1.2925 0.7517 C 0 0 -0.3045 -0.0641 -0.1311 C 0 0 1.0669 0.5686 0.1254 C 0 0 1.3488 1.7717 -0.7861 C 0 0 3 0 0 0 0.4382 2.8786 -0.5120 N 0 0 2.7584 2.2868 -0.5833 C 0 0 3.4395 2.1311 0.4201 O 0 0 3.1786 2.9780 -1.6747 O 0 0 -3.5740 -3.3455 0.6879 N 0 0 -1.6803 -3.6688 2.0327 N 0 0 -2.4041 -1.4185 -0.2143 H 0 0 -0.4584 -1.0075 1.8081 H 0 0 0.2573 -2.0366 0.5538 H 0 0 -0.3863 -0.3516 -1.1869 H 0 0 -1.1003 0.6660 0.0606 H 0 0 1.1404 0.8659 1.1802 H 0 0 1.8468 -0.1882 -0.0321 H 0 0 1.2452 1.4518 -1.8298 H 0 0 0.6691 3.6757 -1.1034 H 0 0 0.5423 3.1892 0.4531 H 0 0 4.0878 3.3270 -1.5571 H 0 0 -4.0565 -4.1517 1.0697 H 0 0 -4.0578 -2.8108 -0.0251 H 0 0 -2.2703 -4.4517 2.3351 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 61 > 3.24513 > 13.14339 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.2938 -3.0304 1.0810 C 0 0 -1.6623 -2.0576 0.3345 N 0 0 -0.6124 -1.1930 0.8385 C 0 0 -0.1533 -0.2300 -0.2559 C 0 0 0.9552 0.6989 0.2493 C 0 0 1.4844 1.6436 -0.8396 C 0 0 3 0 0 0 0.4588 2.5844 -1.2791 N 0 0 2.6548 2.4582 -0.3294 C 0 0 2.9021 2.6985 0.8437 O 0 0 3.4075 2.9169 -1.3631 O 0 0 -3.2524 -3.7119 0.3751 N 0 0 -2.0253 -3.2933 2.3290 N 0 0 -1.9444 -1.9324 -0.6338 H 0 0 -0.9866 -0.6266 1.6989 H 0 0 0.2328 -1.8034 1.1764 H 0 0 0.2095 -0.8016 -1.1195 H 0 0 -1.0110 0.3585 -0.6037 H 0 0 0.5845 1.2774 1.1062 H 0 0 1.7874 0.0917 0.6294 H 0 0 1.8282 1.0411 -1.6888 H 0 0 0.8446 3.2222 -1.9740 H 0 0 0.1475 3.1571 -0.4956 H 0 0 4.1661 3.4549 -1.0508 H 0 0 -3.7946 -4.4543 0.8031 H 0 0 -3.4498 -3.4945 -0.5955 H 0 0 -2.6357 -4.0564 2.6416 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 62 > 3.24554 > 13.1438 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6019 -2.5134 1.2154 C 0 0 -2.0183 -1.6034 0.2655 N 0 0 -1.2455 -1.0210 -0.8151 C 0 0 -0.4095 0.1514 -0.3020 C 0 0 0.3952 0.7945 -1.4395 C 0 0 1.2768 1.9756 -1.0078 C 0 0 3 0 0 0 0.4798 3.0513 -0.4200 N 0 0 2.3345 1.5638 -0.0027 C 0 0 2.4291 1.9570 1.1512 O 0 0 3.2082 0.6871 -0.5634 O 0 0 -0.3073 -2.9594 1.1409 N 0 0 -2.4173 -2.9327 2.1472 N 0 0 -2.9774 -1.2722 0.3371 H 0 0 -0.6193 -1.7776 -1.3004 H 0 0 -1.9437 -0.6604 -1.5795 H 0 0 -1.0743 0.8924 0.1583 H 0 0 0.2692 -0.1940 0.4861 H 0 0 1.0254 0.0255 -1.9042 H 0 0 -0.2989 1.1352 -2.2191 H 0 0 1.7953 2.3822 -1.8844 H 0 0 1.0726 3.8626 -0.2480 H 0 0 -0.2301 3.3538 -1.0860 H 0 0 3.9055 0.4134 0.0699 H 0 0 0.0525 -3.6298 1.8119 H 0 0 0.3421 -2.6326 0.4353 H 0 0 -1.9156 -3.5990 2.7445 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 63 > 3.2486 > 13.14686 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3689 -2.1636 1.2090 C 0 0 -1.8138 -1.2077 0.3191 N 0 0 -1.4215 -1.0191 -1.0646 C 0 0 -0.0863 -0.2809 -1.1726 C 0 0 -0.1661 1.1606 -0.6497 C 0 0 1.1344 1.9414 -0.8744 C 0 0 3 0 0 0 0.9356 3.3464 -0.5149 N 0 0 2.2463 1.4186 0.0111 C 0 0 2.4141 1.6953 1.1905 O 0 0 3.0413 0.5587 -0.6763 O 0 0 -0.4662 -3.0874 0.7484 N 0 0 -1.7987 -2.1838 2.4434 N 0 0 -2.4784 -0.5248 0.6748 H 0 0 -1.3677 -1.9826 -1.5830 H 0 0 -2.2016 -0.4419 -1.5746 H 0 0 0.6884 -0.8326 -0.6292 H 0 0 0.2132 -0.2621 -2.2276 H 0 0 -0.9906 1.6720 -1.1638 H 0 0 -0.4150 1.1483 0.4194 H 0 0 1.4428 1.8963 -1.9250 H 0 0 1.7757 3.8789 -0.7390 H 0 0 0.1892 3.7432 -1.0846 H 0 0 3.7597 0.1986 -0.1138 H 0 0 -0.1067 -3.8139 1.3582 H 0 0 -0.1145 -3.0791 -0.2016 H 0 0 -1.3500 -2.9660 2.9327 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 64 > 3.25492 > 13.15318 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9903 -2.9048 1.2262 C 0 0 -1.3049 -1.7144 1.1013 N 0 0 -0.7781 -1.2019 -0.1494 C 0 0 -0.0981 0.1486 0.0791 C 0 0 0.4625 0.7146 -1.2333 C 0 0 1.2110 2.0510 -1.0959 C 0 0 3 0 0 0 0.3822 3.0604 -0.4404 N 0 0 2.5174 1.9172 -0.3355 C 0 0 3.0736 0.8624 -0.0622 O 0 0 3.0575 3.1302 -0.0477 O 0 0 -2.3824 -3.1668 2.5144 N 0 0 -2.2508 -3.7132 0.2376 N 0 0 -1.1499 -1.1559 1.9361 H 0 0 -0.0574 -1.9169 -0.5620 H 0 0 -1.5949 -1.0890 -0.8714 H 0 0 -0.8246 0.8469 0.5121 H 0 0 0.7037 0.0305 0.8173 H 0 0 1.1349 -0.0271 -1.6835 H 0 0 -0.3677 0.8475 -1.9398 H 0 0 1.4701 2.3982 -2.1038 H 0 0 0.8526 3.9641 -0.4746 H 0 0 -0.4896 3.1742 -0.9562 H 0 0 3.9184 3.0450 0.4147 H 0 0 -2.8957 -4.0095 2.7487 H 0 0 -2.1713 -2.5270 3.2723 H 0 0 -2.7691 -4.5201 0.6020 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 65 > 3.26149 > 13.15975 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9093 -2.3831 1.1458 C 0 0 -1.9516 -1.4992 0.0874 N 0 0 -0.9444 -1.3842 -0.9492 C 0 0 0.2500 -0.5532 -0.4767 C 0 0 -0.1259 0.9132 -0.2042 C 0 0 1.0574 1.8250 0.1631 C 0 0 3 0 0 0 1.8089 1.2896 1.2962 N 0 0 2.0079 2.0495 -0.9985 C 0 0 1.7699 1.7853 -2.1692 O 0 0 3.1532 2.6623 -0.6008 O 0 0 -2.9778 -2.2521 1.9962 N 0 0 -0.9664 -3.2615 1.3406 N 0 0 -2.7257 -0.8427 0.0354 H 0 0 -0.6074 -2.3809 -1.2562 H 0 0 -1.3950 -0.9191 -1.8332 H 0 0 0.6771 -1.0042 0.4264 H 0 0 1.0233 -0.5993 -1.2516 H 0 0 -0.6314 1.3223 -1.0885 H 0 0 -0.8570 0.9479 0.6139 H 0 0 0.6551 2.8095 0.4322 H 0 0 2.5045 1.9709 1.5980 H 0 0 1.1821 1.1533 2.0884 H 0 0 3.7538 2.8371 -1.3565 H 0 0 -3.0741 -2.8402 2.8169 H 0 0 -3.7039 -1.5636 1.8316 H 0 0 -1.1794 -3.7869 2.1956 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 66 > 3.2866 > 13.18486 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3133 -2.8959 0.9840 C 0 0 -0.8879 -1.6106 0.7176 N 0 0 -1.5453 -0.6352 -0.1331 C 0 0 -0.7352 0.6615 -0.2125 C 0 0 0.5638 0.4919 -1.0170 C 0 0 1.4387 1.7520 -1.1038 C 0 0 3 0 0 0 0.7415 2.8556 -1.7633 N 0 0 1.9137 2.2194 0.2584 C 0 0 1.6408 3.2854 0.7917 O 0 0 2.7210 1.2871 0.8281 O 0 0 -2.4746 -3.3084 0.3818 N 0 0 -0.6340 -3.6809 1.7777 N 0 0 -0.0353 -1.3053 1.1800 H 0 0 -1.6893 -1.0446 -1.1394 H 0 0 -2.5328 -0.4073 0.2839 H 0 0 -1.3637 1.4211 -0.6913 H 0 0 -0.5109 1.0178 0.7998 H 0 0 1.1582 -0.3189 -0.5782 H 0 0 0.3095 0.1666 -2.0346 H 0 0 2.3303 1.5272 -1.7013 H 0 0 1.3666 3.6568 -1.8458 H 0 0 -0.0451 3.1658 -1.1948 H 0 0 3.0442 1.5745 1.7085 H 0 0 -2.8404 -4.2417 0.5370 H 0 0 -3.0129 -2.7054 -0.2294 H 0 0 -1.1196 -4.5825 1.8393 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 67 > 3.33114 > 13.2294 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6794 -2.7897 1.0203 C 0 0 -1.8784 -1.4287 1.1277 N 0 0 -1.6273 -0.4616 0.0772 C 0 0 -0.1492 -0.0766 0.0558 C 0 0 0.1376 0.9669 -1.0297 C 0 0 1.6254 1.3312 -1.1061 C 0 0 3 0 0 0 1.8766 2.2381 -2.2251 N 0 0 2.1196 2.0216 0.1461 C 0 0 3.0360 1.6052 0.8426 O 0 0 1.4358 3.1617 0.4143 O 0 0 -1.9713 -3.4672 2.1770 N 0 0 -1.2607 -3.3946 -0.0556 N 0 0 -2.1867 -1.0527 2.0201 H 0 0 -1.9433 -0.8602 -0.8936 H 0 0 -2.2373 0.4281 0.2706 H 0 0 0.1378 0.3134 1.0399 H 0 0 0.4656 -0.9677 -0.1210 H 0 0 -0.1864 0.5635 -1.9982 H 0 0 -0.4707 1.8608 -0.8411 H 0 0 2.2193 0.4212 -1.2518 H 0 0 2.8800 2.3870 -2.3270 H 0 0 1.5657 1.8044 -3.0936 H 0 0 1.7648 3.6018 1.2268 H 0 0 -1.8700 -4.4744 2.2384 H 0 0 -2.2970 -2.9828 3.0062 H 0 0 -1.2016 -4.4006 0.1360 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 68 > 3.35047 > 13.24873 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5906 -2.5355 1.2890 C 0 0 -0.7557 -1.6568 0.6309 N 0 0 -0.8857 -1.2973 -0.7684 C 0 0 0.1169 -0.2082 -1.1521 C 0 0 -0.2103 1.1461 -0.5065 C 0 0 0.7463 2.2529 -0.9669 C 0 0 3 0 0 0 0.3154 3.5489 -0.4441 N 0 0 2.1677 2.0144 -0.5048 C 0 0 3.1143 1.8369 -1.2602 O 0 0 2.2785 2.0092 0.8470 O 0 0 -1.2465 -2.7208 2.6039 N 0 0 -2.6077 -3.1383 0.7406 N 0 0 0.0304 -1.2646 1.1416 H 0 0 -0.6984 -2.1859 -1.3817 H 0 0 -1.9063 -0.9571 -0.9779 H 0 0 1.1290 -0.5251 -0.8734 H 0 0 0.1042 -0.0943 -2.2430 H 0 0 -1.2382 1.4235 -0.7750 H 0 0 -0.1848 1.0496 0.5861 H 0 0 0.7475 2.3087 -2.0614 H 0 0 0.9666 4.2761 -0.7369 H 0 0 0.3294 3.5370 0.5750 H 0 0 3.2018 1.8488 1.1365 H 0 0 -1.7766 -3.3418 3.2054 H 0 0 -0.4526 -2.2427 3.0156 H 0 0 -3.0566 -3.7318 1.4468 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 69 > 3.35454 > 13.2528 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.2112 -3.1763 0.8841 C 0 0 -1.5889 -2.1360 0.2249 N 0 0 -0.6027 -1.2239 0.7747 C 0 0 -0.1651 -0.2180 -0.2907 C 0 0 0.8756 0.7610 0.2626 C 0 0 1.3947 1.7446 -0.7942 C 0 0 3 0 0 0 0.3224 2.6080 -1.2884 N 0 0 2.4784 2.6262 -0.2050 C 0 0 2.3715 3.8101 0.0813 O 0 0 3.6233 1.9163 -0.0271 O 0 0 -1.8690 -3.3791 2.1968 N 0 0 -3.0882 -3.9319 0.2776 N 0 0 -1.8462 -1.9894 -0.7481 H 0 0 -1.0320 -0.6900 1.6301 H 0 0 0.2673 -1.7908 1.1250 H 0 0 0.2542 -0.7539 -1.1516 H 0 0 -1.0437 0.3283 -0.6549 H 0 0 0.4484 1.3122 1.1112 H 0 0 1.7193 0.1887 0.6696 H 0 0 1.8182 1.2057 -1.6494 H 0 0 0.6984 3.2822 -1.9537 H 0 0 -0.0749 3.1467 -0.5198 H 0 0 4.3386 2.4689 0.3543 H 0 0 -2.2907 -4.1272 2.7367 H 0 0 -1.1909 -2.7988 2.6767 H 0 0 -3.4258 -4.6377 0.9412 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 70 > 3.37354 > 13.2718 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.4955 -2.1212 1.2668 C 0 0 -0.5074 -1.5315 0.0202 N 0 0 -1.3410 -0.4034 -0.3454 C 0 0 -0.8952 0.2070 -1.6724 C 0 0 0.5454 0.7456 -1.7264 C 0 0 0.9249 1.8872 -0.7689 C 0 0 3 0 0 0 -0.0419 2.9831 -0.8080 N 0 0 1.1203 1.4496 0.6701 C 0 0 0.5407 1.9035 1.6467 O 0 0 2.0797 0.4920 0.7566 O 0 0 0.3665 -3.1852 1.3489 N 0 0 -1.2152 -1.7251 2.2785 N 0 0 0.0537 -1.9507 -0.7160 H 0 0 -2.3758 -0.7506 -0.4457 H 0 0 -1.3381 0.3541 0.4433 H 0 0 -0.9928 -0.5551 -2.4572 H 0 0 -1.5949 1.0061 -1.9450 H 0 0 1.2427 -0.0912 -1.5977 H 0 0 0.7082 1.1059 -2.7518 H 0 0 1.8891 2.2988 -1.0933 H 0 0 0.2761 3.7449 -0.2099 H 0 0 -0.9360 2.6761 -0.4275 H 0 0 2.2278 0.2083 1.6838 H 0 0 0.4756 -3.7105 2.2095 H 0 0 0.9214 -3.4794 0.5528 H 0 0 -1.0152 -2.3322 3.0809 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 71 > 3.39156 > 13.28982 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5910 -2.1151 1.3564 C 0 0 -1.3281 -1.3959 0.2093 N 0 0 -0.0375 -1.3478 -0.4491 C 0 0 -0.0119 -0.2818 -1.5427 C 0 0 -0.2835 1.1675 -1.1026 C 0 0 0.7095 1.8121 -0.1233 C 0 0 3 0 0 0 0.5961 1.2620 1.2253 N 0 0 2.1473 1.6675 -0.5788 C 0 0 3.0320 1.0527 -0.0007 O 0 0 2.3467 2.3405 -1.7424 O 0 0 -2.8968 -2.0160 1.7650 N 0 0 -0.7075 -2.8210 2.0042 N 0 0 -2.1007 -0.9198 -0.2478 H 0 0 0.7627 -1.1738 0.2766 H 0 0 0.1593 -2.3248 -0.9059 H 0 0 0.9566 -0.3299 -2.0547 H 0 0 -0.7641 -0.5429 -2.2991 H 0 0 -0.2987 1.7785 -2.0156 H 0 0 -1.2982 1.2412 -0.6906 H 0 0 0.4937 2.8853 -0.0523 H 0 0 1.1780 1.7999 1.8666 H 0 0 -0.3622 1.3621 1.5574 H 0 0 3.2741 2.2635 -2.0527 H 0 0 -3.2274 -2.4950 2.5956 H 0 0 -3.5715 -1.4603 1.2510 H 0 0 -1.1631 -3.2506 2.8168 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 72 > 3.47608 > 13.37434 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4636 -2.8946 1.0906 C 0 0 -1.8183 -2.0740 0.0396 N 0 0 -1.7467 -0.6269 -0.0294 C 0 0 -0.3283 -0.1794 -0.3806 C 0 0 -0.2378 1.3470 -0.4848 C 0 0 1.1506 1.8290 -0.9210 C 0 0 3 0 0 0 1.1201 3.2733 -1.1574 N 0 0 2.1805 1.5871 0.1626 C 0 0 2.3636 2.2886 1.1475 O 0 0 2.8777 0.4486 -0.0855 O 0 0 -1.0067 -2.2953 2.2363 N 0 0 -1.5645 -4.1942 0.9919 N 0 0 -2.1462 -2.5303 -0.8082 H 0 0 -2.4376 -0.2873 -0.8100 H 0 0 -2.0899 -0.1721 0.9063 H 0 0 0.3720 -0.5448 0.3787 H 0 0 -0.0263 -0.6338 -1.3326 H 0 0 -0.9867 1.6920 -1.2100 H 0 0 -0.5057 1.7883 0.4844 H 0 0 1.4631 1.3355 -1.8482 H 0 0 2.0217 3.5792 -1.5224 H 0 0 0.4350 3.4872 -1.8813 H 0 0 3.5410 0.2679 0.6143 H 0 0 -0.7341 -2.8491 3.0413 H 0 0 -0.9078 -1.2909 2.3238 H 0 0 -1.2544 -4.6138 1.8752 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 73 > 3.47738 > 13.37564 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3684 -2.5607 1.2689 C 0 0 -1.9125 -1.6768 0.3599 N 0 0 -1.1936 -1.0560 -0.7355 C 0 0 -0.4431 0.1805 -0.2415 C 0 0 0.2959 0.8748 -1.3943 C 0 0 1.1315 2.0988 -0.9836 C 0 0 3 0 0 0 0.3214 3.0774 -0.2613 N 0 0 2.3334 1.7298 -0.1338 C 0 0 2.7749 0.5985 0.0154 O 0 0 2.9301 2.8283 0.3979 O 0 0 -2.2664 -2.9701 2.2218 N 0 0 -0.1348 -2.9805 1.2466 N 0 0 -2.8815 -1.3945 0.4784 H 0 0 -0.5059 -1.7734 -1.1977 H 0 0 -1.9171 -0.7655 -1.5057 H 0 0 -1.1579 0.8725 0.2203 H 0 0 0.2647 -0.1089 0.5434 H 0 0 0.9502 0.1454 -1.8895 H 0 0 -0.4418 1.1877 -2.1451 H 0 0 1.5246 2.5622 -1.8969 H 0 0 0.8643 3.9271 -0.1112 H 0 0 -0.4777 3.3482 -0.8332 H 0 0 3.7266 2.5929 0.9199 H 0 0 -2.0001 -3.6210 2.9526 H 0 0 -3.2235 -2.6353 2.2257 H 0 0 0.0056 -3.6273 2.0304 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 74 > 3.47837 > 13.37663 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8784 -2.4531 1.1950 C 0 0 -1.0711 -2.3458 0.0814 N 0 0 -1.0162 -1.1991 -0.8042 C 0 0 -0.0829 -0.1326 -0.2314 C 0 0 0.0095 1.0805 -1.1679 C 0 0 0.9712 2.1867 -0.7023 C 0 0 3 0 0 0 0.6506 2.6354 0.6510 N 0 0 2.4257 1.7566 -0.7474 C 0 0 2.8528 0.7611 -1.3162 O 0 0 3.2363 2.6595 -0.1364 O 0 0 -1.7064 -3.6349 1.8701 N 0 0 -2.7255 -1.5432 1.5864 N 0 0 -0.4269 -3.1042 -0.1255 H 0 0 -0.6426 -1.5313 -1.7794 H 0 0 -2.0210 -0.7934 -0.9686 H 0 0 -0.4496 0.1805 0.7532 H 0 0 0.9101 -0.5689 -0.0719 H 0 0 0.3138 0.7392 -2.1658 H 0 0 -0.9941 1.5115 -1.2816 H 0 0 0.8737 3.0327 -1.3938 H 0 0 1.2189 3.4484 0.8858 H 0 0 -0.3194 2.9466 0.6870 H 0 0 4.1802 2.3987 -0.1941 H 0 0 -2.2371 -3.8457 2.7082 H 0 0 -1.0440 -4.3341 1.5528 H 0 0 -3.1937 -1.8753 2.4366 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 75 > 3.48832 > 13.38658 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4453 -2.8741 1.0769 C 0 0 -1.7242 -1.5318 1.2328 N 0 0 -1.6335 -0.4778 0.2404 C 0 0 -0.1912 0.0104 0.1109 C 0 0 -0.0801 1.1480 -0.9103 C 0 0 1.3659 1.6082 -1.1283 C 0 0 3 0 0 0 1.4167 2.5725 -2.2284 N 0 0 1.9068 2.3159 0.0964 C 0 0 1.6979 3.4816 0.4019 O 0 0 2.6513 1.4666 0.8501 O 0 0 -1.0535 -3.2997 -0.1664 N 0 0 -1.5555 -3.7042 2.0808 N 0 0 -2.0043 -1.2264 2.1617 H 0 0 -2.0319 -0.8124 -0.7237 H 0 0 -2.2692 0.3541 0.5657 H 0 0 0.1621 0.3484 1.0924 H 0 0 0.4609 -0.8178 -0.1908 H 0 0 -0.4988 0.8011 -1.8643 H 0 0 -0.7005 1.9906 -0.5773 H 0 0 2.0124 0.7611 -1.3842 H 0 0 2.3870 2.8170 -2.4243 H 0 0 1.0570 2.1408 -3.0789 H 0 0 2.9991 1.9045 1.6560 H 0 0 -0.8378 -4.2757 -0.3394 H 0 0 -0.9478 -2.6671 -0.9506 H 0 0 -1.3061 -4.6447 1.7556 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 76 > 3.50381 > 13.40207 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7001 -2.9071 0.7681 C 0 0 -1.2944 -1.8245 1.5213 N 0 0 -1.3230 -0.4205 1.1580 C 0 0 -0.1072 -0.0662 0.3026 C 0 0 -0.1019 1.4218 -0.0644 C 0 0 1.0590 1.7983 -0.9922 C 0 0 3 0 0 0 0.9064 3.1849 -1.4360 N 0 0 2.3873 1.7160 -0.2697 C 0 0 2.8531 2.5676 0.4744 O 0 0 3.0038 0.5355 -0.5346 O 0 0 -2.2229 -2.6543 -0.4742 N 0 0 -1.5899 -4.1253 1.2291 N 0 0 -0.8993 -2.0249 2.4369 H 0 0 -2.2592 -0.1667 0.6490 H 0 0 -1.3017 0.1723 2.0800 H 0 0 0.8056 -0.3226 0.8536 H 0 0 -0.1025 -0.6694 -0.6131 H 0 0 -1.0535 1.6617 -0.5571 H 0 0 -0.0604 2.0182 0.8567 H 0 0 1.0773 1.1543 -1.8787 H 0 0 1.6341 3.4090 -2.1141 H 0 0 0.0199 3.2911 -1.9279 H 0 0 3.8605 0.4582 -0.0632 H 0 0 -2.5392 -3.4115 -1.0705 H 0 0 -2.3008 -1.7178 -0.8523 H 0 0 -1.9461 -4.7760 0.5204 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 77 > 3.50393 > 13.40219 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.0303 -2.9339 0.7000 C 0 0 -2.0160 -1.6836 1.2832 N 0 0 -1.6702 -0.4492 0.6060 C 0 0 -0.1535 -0.2676 0.5788 C 0 0 0.2349 1.0474 -0.1048 C 0 0 1.7500 1.2984 -0.1019 C 0 0 3 0 0 0 2.4592 0.3032 -0.9001 N 0 0 2.0769 2.6595 -0.6809 C 0 0 1.3456 3.3262 -1.3990 O 0 0 3.3211 3.0556 -0.3055 O 0 0 -2.3701 -3.9314 1.5786 N 0 0 -1.7562 -3.1705 -0.5520 N 0 0 -2.2233 -1.6090 2.2753 H 0 0 -2.0842 -0.4398 -0.4088 H 0 0 -2.1323 0.3846 1.1466 H 0 0 0.2358 -0.2794 1.6046 H 0 0 0.3087 -1.1138 0.0568 H 0 0 -0.1480 1.0503 -1.1343 H 0 0 -0.2650 1.8797 0.4081 H 0 0 2.1077 1.2717 0.9343 H 0 0 3.4567 0.5113 -0.9120 H 0 0 2.1407 0.3363 -1.8677 H 0 0 3.5515 3.9336 -0.6774 H 0 0 -2.4204 -4.9003 1.2833 H 0 0 -2.5827 -3.7314 2.5498 H 0 0 -1.8416 -4.1787 -0.7213 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 78 > 3.5056 > 13.40386 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5682 -2.3337 1.3422 C 0 0 -1.8441 -1.6288 0.1888 N 0 0 -0.9141 -1.3929 -0.8979 C 0 0 -0.4105 0.0504 -0.8849 C 0 0 0.5193 0.3483 0.2996 C 0 0 1.0450 1.7898 0.2753 C 0 0 3 0 0 0 1.8274 2.0724 1.4776 N 0 0 1.9425 2.0657 -0.9110 C 0 0 1.7467 2.9575 -1.7263 O 0 0 3.0002 1.2191 -0.9693 O 0 0 -2.6330 -2.3831 2.2061 N 0 0 -0.4268 -2.9023 1.6111 N 0 0 -2.7662 -1.2140 0.0854 H 0 0 -0.0756 -2.0979 -0.8738 H 0 0 -1.4451 -1.5706 -1.8400 H 0 0 0.1264 0.2298 -1.8238 H 0 0 -1.2623 0.7416 -0.8651 H 0 0 -0.0307 0.1882 1.2353 H 0 0 1.3513 -0.3673 0.2947 H 0 0 0.1995 2.4865 0.2337 H 0 0 2.0779 3.0605 1.4993 H 0 0 1.2554 1.9077 2.3051 H 0 0 3.5773 1.4086 -1.7395 H 0 0 -2.5698 -2.8690 3.0941 H 0 0 -3.5154 -1.9351 1.9847 H 0 0 -0.4941 -3.3547 2.5294 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 79 > 3.5817 > 13.47996 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0492 -2.7280 0.6572 C 0 0 -1.2213 -1.4969 0.0597 N 0 0 -1.1651 -0.2304 0.7633 C 0 0 -1.1675 0.9452 -0.2144 C 0 0 0.0352 1.0051 -1.1698 C 0 0 1.4020 1.0880 -0.4785 C 0 0 3 0 0 0 2.4740 1.1486 -1.4725 N 0 0 1.5330 2.3126 0.3989 C 0 0 1.7354 2.2733 1.6055 O 0 0 1.3954 3.4676 -0.2985 O 0 0 -1.1758 -3.7738 -0.2215 N 0 0 -0.7901 -2.9051 1.9222 N 0 0 -1.4685 -1.4705 -0.9256 H 0 0 -2.0423 -0.1501 1.4155 H 0 0 -0.2809 -0.1901 1.4077 H 0 0 -2.0817 0.9051 -0.8207 H 0 0 -1.2215 1.8781 0.3595 H 0 0 0.0141 0.1261 -1.8267 H 0 0 -0.1053 1.8746 -1.8260 H 0 0 1.5671 0.2009 0.1419 H 0 0 3.3784 1.0996 -1.0044 H 0 0 2.4244 0.3308 -2.0789 H 0 0 1.4791 4.2552 0.2801 H 0 0 -1.0723 -4.7352 0.0842 H 0 0 -1.3761 -3.6186 -1.2034 H 0 0 -0.7093 -3.9118 2.1023 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 80 > 3.59686 > 13.49512 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1173 -2.6829 0.8212 C 0 0 -1.3017 -1.4543 0.2223 N 0 0 -1.1295 -0.1814 0.8951 C 0 0 -1.1872 0.9803 -0.0974 C 0 0 -0.0867 0.9804 -1.1707 C 0 0 1.3454 1.0192 -0.6228 C 0 0 3 0 0 0 2.3125 1.0193 -1.7210 N 0 0 1.6127 2.2522 0.2108 C 0 0 1.9400 2.2250 1.3899 O 0 0 1.4449 3.4000 -0.4920 O 0 0 -1.3646 -3.7348 -0.0239 N 0 0 -0.7445 -2.8528 2.0584 N 0 0 -1.6427 -1.4317 -0.7346 H 0 0 -1.9334 -0.0593 1.6300 H 0 0 -0.1843 -0.1661 1.4474 H 0 0 -2.1593 0.9678 -0.6071 H 0 0 -1.1475 1.9221 0.4629 H 0 0 -0.2077 0.0941 -1.8067 H 0 0 -0.2608 1.8458 -1.8243 H 0 0 1.5382 0.1367 -0.0038 H 0 0 3.2570 0.9404 -1.3453 H 0 0 2.1694 0.1942 -2.3023 H 0 0 1.6182 4.1933 0.0582 H 0 0 -1.2659 -4.6953 0.2865 H 0 0 -1.6523 -3.5855 -0.9847 H 0 0 -0.6829 -3.8594 2.2468 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 81 > 3.59689 > 13.49515 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4447 -2.2405 1.2772 C 0 0 -2.0335 -1.4951 0.2767 N 0 0 -1.5110 -1.3221 -1.0645 C 0 0 -0.8823 0.0613 -1.2329 C 0 0 0.4199 0.2254 -0.4387 C 0 0 1.1262 1.5598 -0.7227 C 0 0 3 0 0 0 0.3277 2.6954 -0.2722 N 0 0 2.4589 1.6319 -0.0063 C 0 0 2.7844 0.9691 0.9682 O 0 0 3.2657 2.5593 -0.5849 O 0 0 -2.1502 -2.2086 2.4536 N 0 0 -0.3361 -2.9134 1.1486 N 0 0 -2.8944 -0.9978 0.4881 H 0 0 -0.7956 -2.1103 -1.3246 H 0 0 -2.3473 -1.4148 -1.7666 H 0 0 -0.6710 0.2153 -2.2982 H 0 0 -1.6043 0.8307 -0.9338 H 0 0 0.2144 0.1351 0.6356 H 0 0 1.1010 -0.5981 -0.6910 H 0 0 1.3111 1.6360 -1.8008 H 0 0 0.8323 3.5650 -0.4389 H 0 0 0.1680 2.6366 0.7327 H 0 0 4.1313 2.6242 -0.1281 H 0 0 -1.8312 -2.7125 3.2738 H 0 0 -3.0112 -1.6799 2.5403 H 0 0 -0.1261 -3.3729 2.0414 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 82 > 3.62541 > 13.52367 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.9415 -2.5197 0.4420 C 0 0 -1.2367 -1.2153 0.7814 N 0 0 -2.0239 -0.2977 -0.0177 C 0 0 -1.2253 0.2767 -1.1883 C 0 0 -0.2945 1.4425 -0.8233 C 0 0 0.8788 1.1203 0.1119 C 0 0 3 0 0 0 1.7561 0.0831 -0.4284 N 0 0 1.7259 2.3621 0.3214 C 0 0 2.8357 2.5710 -0.1473 O 0 0 1.0761 3.2490 1.1206 O 0 0 -0.1596 -3.1516 1.3755 N 0 0 -1.3480 -3.1134 -0.6446 N 0 0 -0.8937 -0.8587 1.6689 H 0 0 -2.9082 -0.8215 -0.3993 H 0 0 -2.3936 0.5121 0.6213 H 0 0 -0.6674 -0.5089 -1.7099 H 0 0 -1.9484 0.6668 -1.9169 H 0 0 0.0994 1.8635 -1.7591 H 0 0 -0.9001 2.2436 -0.3789 H 0 0 0.5312 0.7979 1.0981 H 0 0 2.0324 0.3254 -1.3795 H 0 0 1.2460 -0.7958 -0.5007 H 0 0 1.6057 4.0615 1.2681 H 0 0 0.1336 -4.1147 1.2533 H 0 0 0.1527 -2.6749 2.2143 H 0 0 -0.9867 -4.0735 -0.6482 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 83 > 3.62557 > 13.52383 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7264 -2.4704 0.8685 C 0 0 -1.4134 -1.8473 -0.3219 N 0 0 -1.8620 -0.5541 -0.8024 C 0 0 -1.0628 0.5868 -0.1712 C 0 0 0.4156 0.5690 -0.5835 C 0 0 1.1985 1.7758 -0.0485 C 0 0 3 0 0 0 1.2402 1.7745 1.4136 N 0 0 2.6245 1.7483 -0.5628 C 0 0 3.6245 1.4880 0.0909 O 0 0 2.6583 2.0603 -1.8849 O 0 0 -2.5951 -1.8268 1.7119 N 0 0 -1.2123 -3.6331 1.1731 N 0 0 -0.7636 -2.3326 -0.9358 H 0 0 -1.7435 -0.5250 -1.8918 H 0 0 -2.9323 -0.4229 -0.6090 H 0 0 -1.5092 1.5371 -0.4888 H 0 0 -1.1479 0.5428 0.9204 H 0 0 0.8898 -0.3606 -0.2422 H 0 0 0.4772 0.5544 -1.6794 H 0 0 0.7348 2.7138 -0.3745 H 0 0 1.8037 2.5560 1.7456 H 0 0 1.6924 0.9251 1.7496 H 0 0 3.5732 2.0483 -2.2384 H 0 0 -2.8615 -2.2391 2.5996 H 0 0 -2.9938 -0.9210 1.4960 H 0 0 -1.5710 -3.9183 2.0910 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 84 > 3.6299 > 13.52816 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6337 -2.8778 0.9720 C 0 0 -1.3022 -1.5520 1.1631 N 0 0 -0.8942 -0.6015 0.1437 C 0 0 -0.6266 0.7635 0.7788 C 0 0 -0.3068 1.8620 -0.2431 C 0 0 0.9681 1.6343 -1.0643 C 0 0 3 0 0 0 1.1132 2.7095 -2.0487 N 0 0 2.2013 1.6765 -0.1866 C 0 0 2.7825 2.6856 0.1868 O 0 0 2.5787 0.4213 0.1685 O 0 0 -1.5806 -3.3573 -0.3121 N 0 0 -1.9824 -3.6382 1.9759 N 0 0 -1.3417 -1.2017 2.1171 H 0 0 0.0093 -0.9727 -0.3499 H 0 0 -1.6854 -0.5078 -0.6086 H 0 0 -1.5154 1.0748 1.3435 H 0 0 0.1821 0.6818 1.5148 H 0 0 -1.1656 1.9639 -0.9198 H 0 0 -0.2277 2.8123 0.3025 H 0 0 0.9330 0.6864 -1.6105 H 0 0 1.9175 2.5200 -2.6459 H 0 0 0.3007 2.7212 -2.6643 H 0 0 3.3684 0.4293 0.7502 H 0 0 -1.8126 -4.3228 -0.5190 H 0 0 -1.3115 -2.7764 -1.0976 H 0 0 -2.1856 -4.5781 1.6184 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 85 > 3.64936 > 13.54762 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3828 -2.7273 0.6877 C 0 0 -1.9588 -1.5099 0.3886 N 0 0 -1.6747 -0.2554 1.0572 C 0 0 -0.7924 0.6414 0.1873 C 0 0 0.6402 0.1030 0.0401 C 0 0 1.6089 1.0400 -0.7019 C 0 0 3 0 0 0 1.0821 1.4219 -2.0103 N 0 0 1.9299 2.2964 0.0863 C 0 0 1.6789 2.4733 1.2707 O 0 0 2.6119 3.2002 -0.6644 O 0 0 -1.8263 -3.7418 -0.1227 N 0 0 -0.5074 -2.9234 1.6328 N 0 0 -2.6227 -1.4658 -0.3798 H 0 0 -2.6280 0.2558 1.2335 H 0 0 -1.2191 -0.4149 2.0408 H 0 0 -1.2532 0.7544 -0.8015 H 0 0 -0.7675 1.6372 0.6439 H 0 0 1.0455 -0.1131 1.0370 H 0 0 0.6078 -0.8537 -0.4967 H 0 0 2.5575 0.5061 -0.8382 H 0 0 1.7935 1.9363 -2.5287 H 0 0 0.8828 0.5844 -2.5560 H 0 0 2.8483 3.9989 -0.1463 H 0 0 -1.4855 -4.6908 -0.0145 H 0 0 -2.5077 -3.5748 -0.8549 H 0 0 -0.2462 -3.9154 1.6372 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 86 > 3.66035 > 13.55861 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2341 -2.2695 1.3374 C 0 0 -1.6583 -1.5090 0.2672 N 0 0 -1.0420 -1.3764 -1.0392 C 0 0 0.1369 -0.4024 -1.0073 C 0 0 -0.2952 1.0357 -0.6871 C 0 0 0.8622 2.0362 -0.7892 C 0 0 3 0 0 0 0.3439 3.3992 -0.6570 N 0 0 1.8714 1.8278 0.3214 C 0 0 1.7748 2.2504 1.4650 O 0 0 2.9126 1.0721 -0.1125 O 0 0 -0.1103 -3.0358 1.1647 N 0 0 -1.8863 -2.2574 2.4702 N 0 0 -2.4903 -0.9415 0.4100 H 0 0 -0.7186 -2.3544 -1.4122 H 0 0 -1.7965 -1.0146 -1.7475 H 0 0 0.8785 -0.7405 -0.2754 H 0 0 0.6246 -0.4189 -1.9895 H 0 0 -1.0876 1.3269 -1.3893 H 0 0 -0.7320 1.0695 0.3195 H 0 0 1.3607 1.9591 -1.7617 H 0 0 1.1131 4.0673 -0.6830 H 0 0 -0.1129 3.5145 0.2470 H 0 0 3.5705 0.9162 0.5981 H 0 0 0.2458 -3.6158 1.9169 H 0 0 0.4121 -3.0493 0.2969 H 0 0 -1.4109 -2.8855 3.1275 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 87 > 3.66469 > 13.56295 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7977 -2.5337 1.3363 C 0 0 -0.8739 -2.0376 0.4401 N 0 0 -0.7458 -0.6340 0.0903 C 0 0 0.3358 -0.4567 -0.9731 C 0 0 0.4138 0.9487 -1.5882 C 0 0 0.8513 2.1008 -0.6708 C 0 0 3 0 0 0 -0.1699 2.4444 0.3155 N 0 0 2.1408 1.7953 0.0639 C 0 0 2.2764 1.6857 1.2741 O 0 0 3.1693 1.6675 -0.8150 O 0 0 -1.7085 -3.8924 1.5033 N 0 0 -2.6744 -1.8071 1.9703 N 0 0 -0.2232 -2.6873 0.0074 H 0 0 -1.7054 -0.2640 -0.2878 H 0 0 -0.4891 -0.0731 0.9936 H 0 0 1.3105 -0.7447 -0.5607 H 0 0 0.1416 -1.1621 -1.7926 H 0 0 1.1252 0.8945 -2.4234 H 0 0 -0.5551 1.1937 -2.0430 H 0 0 1.0247 2.9959 -1.2808 H 0 0 0.1080 3.2856 0.8199 H 0 0 -1.0424 2.6723 -0.1596 H 0 0 4.0158 1.4743 -0.3586 H 0 0 -2.3285 -4.3880 2.1346 H 0 0 -1.0208 -4.4433 1.0015 H 0 0 -3.2357 -2.4208 2.5709 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 88 > 3.69887 > 13.59713 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7606 -2.7355 1.2983 C 0 0 -0.9411 -2.1461 0.3582 N 0 0 -0.7758 -0.7119 0.2011 C 0 0 0.1515 -0.4182 -0.9762 C 0 0 0.2290 1.0602 -1.3857 C 0 0 0.8613 2.0407 -0.3860 C 0 0 3 0 0 0 0.0107 2.2719 0.7789 N 0 0 2.2190 1.5747 0.0992 C 0 0 2.5159 1.2812 1.2484 O 0 0 3.1038 1.5353 -0.9314 O 0 0 -1.7334 -4.1062 1.2513 N 0 0 -2.4944 -2.0792 2.1525 N 0 0 -0.3972 -2.7481 -0.2538 H 0 0 -1.7541 -0.2491 0.0304 H 0 0 -0.3572 -0.3073 1.1272 H 0 0 1.1552 -0.8052 -0.7617 H 0 0 -0.2017 -0.9818 -1.8506 H 0 0 0.8112 1.1056 -2.3162 H 0 0 -0.7771 1.4105 -1.6517 H 0 0 1.0036 3.0102 -0.8791 H 0 0 0.4080 3.0146 1.3531 H 0 0 -0.9035 2.6046 0.4752 H 0 0 3.9920 1.2408 -0.6372 H 0 0 -2.2895 -4.6671 1.8874 H 0 0 -1.1567 -4.6015 0.5802 H 0 0 -3.0040 -2.7541 2.7332 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 89 > 3.69898 > 13.59724 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4123 -2.7080 0.9416 C 0 0 -1.5637 -1.3628 1.2079 N 0 0 -2.0360 -0.3198 0.3171 C 0 0 -0.9346 0.1478 -0.6355 C 0 0 0.2205 0.8456 0.0960 C 0 0 1.3363 1.3060 -0.8518 C 0 0 3 0 0 0 0.8542 2.3215 -1.7876 N 0 0 2.4854 1.8996 -0.0606 C 0 0 2.7735 3.0852 0.0177 O 0 0 3.1801 0.9196 0.5746 O 0 0 -1.7750 -3.1523 -0.3039 N 0 0 -0.9429 -3.5235 1.8491 N 0 0 -1.2861 -1.0450 2.1334 H 0 0 -2.9080 -0.6655 -0.2488 H 0 0 -2.3806 0.5276 0.9212 H 0 0 -0.5423 -0.7004 -1.2088 H 0 0 -1.3837 0.8407 -1.3567 H 0 0 -0.1673 1.7025 0.6632 H 0 0 0.6449 0.1595 0.8397 H 0 0 1.7212 0.4617 -1.4351 H 0 0 1.6219 2.6451 -2.3746 H 0 0 0.5149 3.1351 -1.2761 H 0 0 3.9287 1.2825 1.0944 H 0 0 -1.6871 -4.1314 -0.5541 H 0 0 -2.1296 -2.5319 -1.0218 H 0 0 -0.9115 -4.4694 1.4532 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 90 > 3.70035 > 13.59861 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3629 -2.6621 0.8524 C 0 0 -1.7185 -1.3301 0.7979 N 0 0 -1.9534 -0.5121 -0.3769 C 0 0 -0.6414 -0.0298 -0.9976 C 0 0 0.1227 0.9381 -0.0834 C 0 0 1.4506 1.4105 -0.6910 C 0 0 3 0 0 0 1.2310 2.1844 -1.9126 N 0 0 2.1992 2.2858 0.2952 C 0 0 2.3448 3.4976 0.2213 O 0 0 2.7075 1.5340 1.3065 O 0 0 -1.2381 -3.3342 -0.3363 N 0 0 -1.1571 -3.2558 1.9988 N 0 0 -1.8028 -0.8418 1.6862 H 0 0 -2.5444 -1.0642 -1.1158 H 0 0 -2.5601 0.3534 -0.0859 H 0 0 0.0009 -0.8843 -1.2407 H 0 0 -0.8793 0.4707 -1.9435 H 0 0 -0.5125 1.8034 0.1493 H 0 0 0.3246 0.4462 0.8763 H 0 0 2.0874 0.5543 -0.9411 H 0 0 2.1216 2.5249 -2.2726 H 0 0 0.6651 3.0070 -1.7081 H 0 0 3.1962 2.0817 1.9571 H 0 0 -0.9808 -4.3151 -0.3560 H 0 0 -1.3827 -2.8862 -1.2333 H 0 0 -0.9065 -4.2343 1.8194 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 91 > 3.70061 > 13.59887 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3015 -2.3488 1.2986 C 0 0 -1.3859 -2.1240 -0.0600 N 0 0 -1.8962 -0.9199 -0.6855 C 0 0 -0.7577 -0.0727 -1.2540 C 0 0 0.1083 0.5719 -0.1640 C 0 0 1.2324 1.4482 -0.7371 C 0 0 3 0 0 0 0.7024 2.6148 -1.4356 N 0 0 2.1381 1.9565 0.3653 C 0 0 1.8349 2.0715 1.5442 O 0 0 3.3560 2.2957 -0.1319 O 0 0 -0.7644 -3.5735 1.6054 N 0 0 -1.6825 -1.5062 2.2168 N 0 0 -1.0468 -2.8454 -0.6906 H 0 0 -2.5539 -1.2213 -1.5086 H 0 0 -2.5101 -0.3328 0.0067 H 0 0 -0.1263 -0.6879 -1.9071 H 0 0 -1.2000 0.7108 -1.8805 H 0 0 -0.5289 1.1637 0.5067 H 0 0 0.5598 -0.2123 0.4564 H 0 0 1.8332 0.8409 -1.4245 H 0 0 1.4675 3.1970 -1.7735 H 0 0 0.1561 3.1899 -0.7957 H 0 0 3.9532 2.6355 0.5683 H 0 0 -0.6439 -3.8707 2.5675 H 0 0 -0.4720 -4.2198 0.8807 H 0 0 -1.5079 -1.9233 3.1376 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 92 > 3.71316 > 13.61142 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0821 -2.5290 1.0516 C 0 0 -1.3498 -1.2380 0.6466 N 0 0 -1.2812 -0.7805 -0.7277 C 0 0 -1.4350 0.7384 -0.8129 C 0 0 -0.3351 1.5465 -0.1070 C 0 0 1.0950 1.2847 -0.6040 C 0 0 3 0 0 0 1.2314 1.6044 -2.0216 N 0 0 2.0984 2.1342 0.1518 C 0 0 1.8341 3.0883 0.8692 O 0 0 3.3650 1.6939 -0.0693 O 0 0 -1.2409 -2.7122 2.4018 N 0 0 -0.7131 -3.4916 0.2541 N 0 0 -1.6770 -0.5735 1.3422 H 0 0 -0.3394 -1.0961 -1.1884 H 0 0 -2.0915 -1.2504 -1.2969 H 0 0 -1.4781 1.0282 -1.8696 H 0 0 -2.4008 1.0256 -0.3774 H 0 0 -0.5759 2.6125 -0.2214 H 0 0 -0.3788 1.3529 0.9727 H 0 0 1.3528 0.2349 -0.4266 H 0 0 2.1949 1.4602 -2.3208 H 0 0 1.0182 2.5879 -2.1825 H 0 0 4.0272 2.2331 0.4133 H 0 0 -1.0760 -3.6143 2.8347 H 0 0 -1.5267 -1.9520 3.0090 H 0 0 -0.5796 -4.3440 0.8090 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 93 > 3.73023 > 13.62849 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4156 -2.6220 1.0882 C 0 0 -1.3944 -1.2475 0.9701 N 0 0 -1.6473 -0.4732 -0.2308 C 0 0 -1.4501 1.0226 0.0231 C 0 0 -0.0188 1.4365 0.3988 C 0 0 1.0610 1.0814 -0.6325 C 0 0 3 0 0 0 0.7796 1.6993 -1.9278 N 0 0 2.4162 1.5730 -0.1598 C 0 0 3.0518 2.5060 -0.6294 O 0 0 2.8560 0.8214 0.8834 O 0 0 -1.6990 -3.3439 -0.0431 N 0 0 -1.1757 -3.2048 2.2331 N 0 0 -1.2085 -0.7187 1.8184 H 0 0 -0.9978 -0.8087 -1.0456 H 0 0 -2.6832 -0.6388 -0.5485 H 0 0 -1.7653 1.5747 -0.8705 H 0 0 -2.1208 1.3412 0.8316 H 0 0 -0.0130 2.5213 0.5742 H 0 0 0.2420 0.9880 1.3657 H 0 0 1.1317 -0.0018 -0.7773 H 0 0 1.5337 1.4938 -2.5818 H 0 0 0.7452 2.7134 -1.8312 H 0 0 3.7329 1.1219 1.2044 H 0 0 -1.7292 -4.3576 -0.0215 H 0 0 -1.8999 -2.9024 -0.9328 H 0 0 -1.2414 -4.2202 2.1026 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 94 > 3.75033 > 13.64859 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.2279 -2.5238 0.9088 C 0 0 -1.7275 -2.1238 -0.3132 N 0 0 -0.4156 -1.5802 -0.6090 C 0 0 -0.3762 -0.0835 -0.3011 C 0 0 0.9936 0.5147 -0.6374 C 0 0 1.0586 2.0366 -0.4479 C 0 0 3 0 0 0 0.9136 2.4158 0.9571 N 0 0 2.3992 2.5589 -0.9265 C 0 0 3.3275 2.9271 -0.2210 O 0 0 2.4478 2.5647 -2.2847 O 0 0 -1.3974 -2.4279 1.9958 N 0 0 -3.4486 -2.9789 1.0183 N 0 0 -2.3563 -2.1897 -1.1100 H 0 0 0.3656 -2.1215 -0.0642 H 0 0 -0.2138 -1.7364 -1.6752 H 0 0 -1.1548 0.4296 -0.8795 H 0 0 -0.6102 0.0797 0.7567 H 0 0 1.7664 0.0282 -0.0269 H 0 0 1.2380 0.2714 -1.6797 H 0 0 0.2704 2.5354 -1.0240 H 0 0 0.9399 3.4318 1.0408 H 0 0 -0.0033 2.1331 1.2995 H 0 0 3.3090 2.8971 -2.6165 H 0 0 -1.7115 -2.7098 2.9182 H 0 0 -0.4550 -2.0620 1.9310 H 0 0 -3.6205 -3.2197 2.0007 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 95 > 3.75471 > 13.65297 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8273 -2.9829 0.7103 C 0 0 -2.1985 -1.6827 0.4320 N 0 0 -1.4927 -0.4610 0.7703 C 0 0 -0.3849 -0.1856 -0.2461 C 0 0 0.3469 1.1217 0.0740 C 0 0 1.5406 1.3952 -0.8515 C 0 0 3 0 0 0 1.1159 1.6281 -2.2313 N 0 0 2.2811 2.6337 -0.3855 C 0 0 2.2543 3.7361 -0.9138 O 0 0 3.0016 2.3614 0.7342 O 0 0 -0.6643 -3.1731 1.4111 N 0 0 -2.5547 -3.9985 0.3250 N 0 0 -3.0566 -1.5480 -0.0970 H 0 0 -1.0983 -0.5065 1.7913 H 0 0 -2.2124 0.3659 0.7534 H 0 0 -0.8243 -0.1400 -1.2496 H 0 0 0.3332 -1.0141 -0.2535 H 0 0 0.6991 1.0823 1.1131 H 0 0 -0.3615 1.9600 0.0289 H 0 0 2.2420 0.5526 -0.8429 H 0 0 0.6636 0.7931 -2.6003 H 0 0 1.9347 1.7832 -2.8190 H 0 0 3.4872 3.1511 1.0551 H 0 0 -0.0728 -2.4064 1.7083 H 0 0 -0.3482 -4.1088 1.6424 H 0 0 -3.3749 -3.6430 -0.1781 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 96 > 3.79362 > 13.69188 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1607 -2.2073 1.5090 C 0 0 -1.7148 -1.5625 0.4222 N 0 0 -1.2781 -0.2814 -0.1022 C 0 0 -0.0642 -0.4725 -1.0079 C 0 0 0.3399 0.7688 -1.8174 C 0 0 0.8630 1.9836 -1.0354 C 0 0 3 0 0 0 -0.1947 2.6613 -0.2898 N 0 0 1.9675 1.6134 -0.0663 C 0 0 1.9218 1.7023 1.1523 O 0 0 3.0600 1.1669 -0.7398 O 0 0 -1.7479 -3.4196 1.7696 N 0 0 -0.1830 -1.7362 2.2306 N 0 0 -2.4621 -2.0255 -0.0876 H 0 0 -2.1033 0.1571 -0.6740 H 0 0 -1.0579 0.3969 0.7272 H 0 0 0.7890 -0.8309 -0.4198 H 0 0 -0.2849 -1.2751 -1.7248 H 0 0 1.1266 0.4542 -2.5165 H 0 0 -0.5058 1.0769 -2.4463 H 0 0 1.2765 2.7125 -1.7432 H 0 0 0.1678 3.5244 0.1139 H 0 0 -0.9411 2.9363 -0.9269 H 0 0 3.7893 0.9248 -0.1300 H 0 0 -1.4390 -4.0003 2.5415 H 0 0 -2.5083 -3.7727 1.1991 H 0 0 0.0331 -2.4123 2.9713 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 97 > 3.8089 > 13.70716 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6746 -2.8696 1.0593 C 0 0 -1.3903 -1.5655 0.7118 N 0 0 -1.5130 -1.0313 -0.6312 C 0 0 -0.9937 0.4053 -0.7020 C 0 0 0.5280 0.4891 -0.5227 C 0 0 1.0674 1.9144 -0.6949 C 0 0 3 0 0 0 0.5781 2.8214 0.3410 N 0 0 2.5797 1.9091 -0.6622 C 0 0 3.2872 2.0548 -1.6505 O 0 0 3.0719 1.6846 0.5817 O 0 0 -1.4935 -3.1210 2.3956 N 0 0 -2.0736 -3.7860 0.2229 N 0 0 -1.1182 -0.9190 1.4472 H 0 0 -0.9647 -1.6623 -1.3401 H 0 0 -2.5693 -1.0435 -0.9227 H 0 0 -1.2594 0.8212 -1.6816 H 0 0 -1.4985 1.0167 0.0555 H 0 0 0.8105 0.0977 0.4632 H 0 0 1.0130 -0.1662 -1.2582 H 0 0 0.7595 2.3111 -1.6693 H 0 0 0.9893 3.7455 0.2164 H 0 0 0.8718 2.4922 1.2598 H 0 0 4.0526 1.6644 0.5877 H 0 0 -1.6653 -4.0404 2.7876 H 0 0 -1.1811 -2.3966 3.0328 H 0 0 -2.2119 -4.6622 0.7381 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 98 > 3.83303 > 13.73129 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.2528 -2.7659 0.8233 C 0 0 -0.8751 -2.7224 0.7614 N 0 0 0.0027 -1.6246 1.1196 C 0 0 0.0924 -0.6173 -0.0260 C 0 0 1.0431 0.5331 0.3209 C 0 0 1.2168 1.5345 -0.8284 C 0 0 3 0 0 0 -0.0447 2.2039 -1.1448 N 0 0 2.2337 2.5948 -0.4533 C 0 0 1.9937 3.7612 -0.1760 O 0 0 3.4886 2.0737 -0.4631 O 0 0 -2.9010 -1.6557 1.3004 N 0 0 -2.9090 -3.8305 0.4424 N 0 0 -0.4061 -3.5477 0.3962 H 0 0 -0.3264 -1.1460 2.0485 H 0 0 0.9993 -2.0354 1.3198 H 0 0 0.4446 -1.1251 -0.9329 H 0 0 -0.9055 -0.2252 -0.2533 H 0 0 0.6814 1.0514 1.2192 H 0 0 2.0225 0.1154 0.5881 H 0 0 1.5686 1.0271 -1.7340 H 0 0 0.1040 2.8960 -1.8780 H 0 0 -0.3851 2.7114 -0.3291 H 0 0 4.1630 2.7443 -0.2228 H 0 0 -3.9128 -1.6325 1.3699 H 0 0 -2.4087 -0.8170 1.5839 H 0 0 -3.9124 -3.6584 0.5689 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 99 > 3.86551 > 13.76377 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2243 -2.6981 1.0820 C 0 0 -1.7933 -1.8232 0.1794 N 0 0 -1.1445 -0.7618 -0.5681 C 0 0 -0.9997 0.4862 0.3015 C 0 0 -0.4489 1.6993 -0.4589 C 0 0 0.9729 1.5289 -1.0076 C 0 0 3 0 0 0 1.3492 2.7228 -1.7685 N 0 0 1.9810 1.3901 0.1137 C 0 0 2.4755 2.3086 0.7520 O 0 0 2.2568 0.0816 0.3496 O 0 0 0.1248 -2.5913 1.3039 N 0 0 -1.9498 -3.5951 1.6968 N 0 0 -2.7962 -1.9050 0.0304 H 0 0 -0.1825 -1.1047 -0.9604 H 0 0 -1.7685 -0.5260 -1.4379 H 0 0 -1.9861 0.7558 0.7018 H 0 0 -0.3732 0.2743 1.1753 H 0 0 -1.1355 1.9311 -1.2839 H 0 0 -0.4795 2.5614 0.2214 H 0 0 1.0457 0.6691 -1.6809 H 0 0 2.2625 2.5802 -2.1987 H 0 0 0.6931 2.8596 -2.5366 H 0 0 2.8983 -0.0287 1.0835 H 0 0 0.5967 -3.2102 1.9544 H 0 0 0.6982 -1.8909 0.8490 H 0 0 -1.3399 -4.1391 2.3170 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 100 > 3.88155 > 13.77981 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5256 -2.9152 0.7385 C 0 0 -2.1405 -1.8083 0.1904 N 0 0 -1.4528 -0.7057 -0.4543 C 0 0 -0.9592 0.2908 0.5951 C 0 0 -0.2324 1.4969 -0.0134 C 0 0 1.3005 1.3664 -0.0545 C 0 0 3 0 0 0 1.7530 0.2982 -0.9373 N 0 0 1.9326 2.6494 -0.5661 C 0 0 1.3497 3.5167 -1.2037 O 0 0 3.2508 2.7351 -0.2437 O 0 0 -2.4115 -3.7917 1.3120 N 0 0 -0.2403 -3.1305 0.7252 N 0 0 -3.1498 -1.7228 0.2723 H 0 0 -2.1579 -0.2060 -1.1284 H 0 0 -0.6387 -1.0851 -1.0780 H 0 0 -1.8348 0.6602 1.1458 H 0 0 -0.3239 -0.2051 1.3388 H 0 0 -0.4715 2.3746 0.6032 H 0 0 -0.6325 1.7197 -1.0112 H 0 0 1.6595 1.1920 0.9671 H 0 0 2.7713 0.2464 -0.9234 H 0 0 1.4302 -0.5999 -0.5805 H 0 0 3.6039 1.9736 0.2640 H 0 0 -3.4092 -3.6102 1.3142 H 0 0 -2.0954 -4.6488 1.7524 H 0 0 -0.0525 -4.0217 1.1974 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 101 > 3.88672 > 13.78498 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1247 -2.4542 1.2011 C 0 0 -1.7175 -1.6607 0.2406 N 0 0 -1.0268 -0.6804 -0.5758 C 0 0 -0.8705 0.6291 0.1954 C 0 0 -0.2813 1.7686 -0.6462 C 0 0 1.1383 1.5096 -1.1664 C 0 0 3 0 0 0 1.6111 2.6506 -1.9509 N 0 0 2.1315 1.2892 -0.0476 C 0 0 2.7695 0.2563 0.1092 O 0 0 2.2340 2.3629 0.7745 O 0 0 -2.0168 -3.2751 1.8434 N 0 0 0.1469 -2.4462 1.4868 N 0 0 -2.7230 -1.7272 0.1089 H 0 0 -0.0576 -1.0776 -0.8941 H 0 0 -1.6165 -0.5065 -1.4828 H 0 0 -1.8553 0.9489 0.5605 H 0 0 -0.2569 0.4686 1.0899 H 0 0 -0.9511 1.9590 -1.4952 H 0 0 -0.2955 2.6799 -0.0336 H 0 0 1.1495 0.6267 -1.8140 H 0 0 2.5097 2.4250 -2.3762 H 0 0 0.9684 2.8247 -2.7226 H 0 0 2.8764 2.2074 1.4993 H 0 0 -1.7167 -3.9125 2.5728 H 0 0 -3.0034 -3.2706 1.6089 H 0 0 0.3195 -3.1283 2.2334 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 102 > 3.91091 > 13.80917 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9443 -2.4054 0.6998 C 0 0 -1.3009 -1.5340 -0.1546 N 0 0 0.1120 -1.4704 -0.4749 C 0 0 0.9039 -0.7429 0.6122 C 0 0 0.4591 0.7018 0.8893 C 0 0 0.5545 1.6536 -0.3089 C 0 0 3 0 0 0 0.0232 2.9662 0.0669 N 0 0 1.9948 1.8692 -0.7238 C 0 0 2.7815 2.6497 -0.2064 O 0 0 2.3251 1.0469 -1.7525 O 0 0 -1.1855 -3.3686 1.3134 N 0 0 -3.2313 -2.3121 0.9095 N 0 0 -1.8746 -0.8207 -0.5982 H 0 0 0.5169 -2.4772 -0.6264 H 0 0 0.2309 -0.9580 -1.4352 H 0 0 0.8281 -1.3026 1.5526 H 0 0 1.9660 -0.7529 0.3407 H 0 0 -0.5721 0.6864 1.2656 H 0 0 1.0774 1.0859 1.7124 H 0 0 -0.0286 1.2913 -1.1614 H 0 0 0.0152 3.5781 -0.7486 H 0 0 -0.9491 2.8707 0.3580 H 0 0 3.2600 1.1632 -2.0259 H 0 0 -1.6067 -4.0367 1.9500 H 0 0 -0.1862 -3.4496 1.1689 H 0 0 -3.5086 -3.0469 1.5695 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 103 > 3.91612 > 13.81438 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7485 -2.4002 0.4084 C 0 0 -0.5979 -1.7824 -0.0363 N 0 0 0.4262 -1.1205 0.7485 C 0 0 0.0064 0.2957 1.1438 C 0 0 -0.3189 1.2333 -0.0295 C 0 0 0.8319 1.4666 -1.0155 C 0 0 3 0 0 0 0.3635 2.3038 -2.1229 N 0 0 1.9740 2.2125 -0.3579 C 0 0 2.0426 3.4229 -0.1974 O 0 0 2.9285 1.3464 0.0690 O 0 0 -1.9635 -2.4423 1.7618 N 0 0 -2.5966 -2.9269 -0.4357 N 0 0 -0.4541 -1.7528 -1.0428 H 0 0 0.6635 -1.7070 1.6432 H 0 0 1.3510 -1.0902 0.1631 H 0 0 -0.8804 0.2451 1.7876 H 0 0 0.7991 0.7394 1.7577 H 0 0 -1.1889 0.8346 -0.5675 H 0 0 -0.6386 2.1951 0.3948 H 0 0 1.1970 0.5269 -1.4415 H 0 0 1.1043 2.3981 -2.8171 H 0 0 -0.4111 1.8411 -2.5972 H 0 0 3.6709 1.8113 0.5105 H 0 0 -2.7921 -2.8851 2.1444 H 0 0 -1.3207 -2.0326 2.4289 H 0 0 -3.3755 -3.3327 0.0944 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 104 > 3.9164 > 13.81466 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3497 -2.7868 1.1711 C 0 0 -1.7355 -2.0235 0.0875 N 0 0 -1.6852 -0.5801 -0.0507 C 0 0 -0.2807 -0.1314 -0.4523 C 0 0 -0.2129 1.3899 -0.6248 C 0 0 1.1576 1.8704 -1.1149 C 0 0 3 0 0 0 1.0900 3.2979 -1.4337 N 0 0 2.2186 1.6967 -0.0473 C 0 0 2.4272 2.4598 0.8853 O 0 0 2.9116 0.5458 -0.2431 O 0 0 -0.8777 -2.1253 2.2755 N 0 0 -1.4315 -4.0913 1.1519 N 0 0 -2.0749 -2.5198 -0.7329 H 0 0 -2.0158 -0.0861 0.8696 H 0 0 -2.3965 -0.2866 -0.8317 H 0 0 0.0064 -0.6234 -1.3901 H 0 0 0.4407 -0.4544 0.3064 H 0 0 -0.9823 1.6948 -1.3466 H 0 0 -0.4643 1.8692 0.3308 H 0 0 1.4563 1.3367 -2.0239 H 0 0 2.0075 3.6325 -1.7251 H 0 0 0.8348 3.8310 -0.6032 H 0 0 3.5953 0.4102 0.4472 H 0 0 -0.5828 -2.6397 3.0985 H 0 0 -0.7874 -1.1171 2.3127 H 0 0 -1.8068 -4.3834 0.2430 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 105 > 3.93447 > 13.83273 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.6781 -2.1967 1.1713 C 0 0 -0.9388 -1.1248 0.3436 N 0 0 -0.6506 -1.0992 -1.0762 C 0 0 -1.0111 0.2505 -1.6948 C 0 0 0.0890 1.3242 -1.6330 C 0 0 0.4844 1.8855 -0.2579 C 0 0 3 0 0 0 -0.6879 2.2609 0.5305 N 0 0 1.3562 0.9675 0.5777 C 0 0 1.1955 0.7063 1.7621 O 0 0 2.4129 0.5089 -0.1410 O 0 0 -1.0443 -1.9709 2.4738 N 0 0 -0.1391 -3.3170 0.7802 N 0 0 -1.3676 -0.2967 0.7475 H 0 0 0.4019 -1.3403 -1.2615 H 0 0 -1.2547 -1.8760 -1.5596 H 0 0 -1.2102 0.0751 -2.7607 H 0 0 -1.9483 0.6361 -1.2761 H 0 0 0.9773 0.9419 -2.1511 H 0 0 -0.2639 2.1686 -2.2418 H 0 0 1.0800 2.7933 -0.4194 H 0 0 -1.2618 2.9150 -0.0003 H 0 0 -0.3924 2.7583 1.3699 H 0 0 2.9992 -0.0635 0.3984 H 0 0 -0.9077 -2.6756 3.1902 H 0 0 -1.4589 -1.0915 2.7619 H 0 0 -0.0559 -3.9409 1.5903 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 106 > 3.98598 > 13.88424 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8102 -2.6756 1.1187 C 0 0 -1.3014 -2.3198 -0.1133 N 0 0 -1.3432 -0.9869 -0.6822 C 0 0 -0.1799 -0.1493 -0.1519 C 0 0 -0.1835 1.2552 -0.7696 C 0 0 0.9667 2.1591 -0.3045 C 0 0 3 0 0 0 0.9626 2.3460 1.1453 N 0 0 2.3039 1.6210 -0.7717 C 0 0 2.6493 1.6051 -1.9476 O 0 0 3.0715 1.1186 0.2245 O 0 0 -1.6059 -3.9981 1.4212 N 0 0 -2.4262 -1.8618 1.9291 N 0 0 -0.8177 -3.0265 -0.6605 H 0 0 -1.2697 -1.0724 -1.7723 H 0 0 -2.3038 -0.5064 -0.4637 H 0 0 -0.2466 -0.0806 0.9402 H 0 0 0.7645 -0.6585 -0.3791 H 0 0 -0.1429 1.1608 -1.8626 H 0 0 -1.1380 1.7448 -0.5357 H 0 0 0.8512 3.1488 -0.7629 H 0 0 1.6655 3.0378 1.4030 H 0 0 0.0644 2.7286 1.4383 H 0 0 3.9201 0.7606 -0.1130 H 0 0 -1.9294 -4.3952 2.2965 H 0 0 -1.1255 -4.6196 0.7798 H 0 0 -2.7001 -2.3816 2.7700 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 107 > 4.01425 > 13.91251 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6189 -1.8373 1.3515 C 0 0 -1.1223 -1.9756 0.0720 N 0 0 -1.3382 -1.1285 -1.0850 C 0 0 -0.1458 -0.2001 -1.3196 C 0 0 -0.0271 0.9090 -0.2665 C 0 0 1.0763 1.9213 -0.5984 C 0 0 3 0 0 0 1.0237 3.0369 0.3479 N 0 0 2.4499 1.2983 -0.4614 C 0 0 3.0654 1.1414 0.5837 O 0 0 2.9169 0.8985 -1.6722 O 0 0 -2.4326 -0.7655 1.6124 N 0 0 -1.3199 -2.7071 2.2813 N 0 0 -0.5106 -2.7716 -0.0927 H 0 0 -1.4354 -1.7844 -1.9583 H 0 0 -2.2762 -0.5677 -1.0273 H 0 0 0.7763 -0.7928 -1.3450 H 0 0 -0.2592 0.2606 -2.3087 H 0 0 -0.9902 1.4317 -0.2008 H 0 0 0.1646 0.4606 0.7164 H 0 0 0.9493 2.3231 -1.6100 H 0 0 1.7065 3.7452 0.0800 H 0 0 0.1116 3.4889 0.2935 H 0 0 3.8010 0.4796 -1.6011 H 0 0 -2.8243 -0.6235 2.5373 H 0 0 -2.6450 -0.0570 0.9210 H 0 0 -1.7849 -2.4271 3.1519 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 108 > 4.02157 > 13.91983 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2898 -2.6701 1.3281 C 0 0 -1.3975 -1.6898 0.3637 N 0 0 -0.6109 -0.4696 0.3478 C 0 0 -1.0158 0.3996 -0.8407 C 0 0 -0.4000 1.8057 -0.8421 C 0 0 1.1130 1.8407 -1.1021 C 0 0 3 0 0 0 1.5229 3.1983 -1.4633 N 0 0 1.9129 1.4970 0.1359 C 0 0 1.7596 1.9934 1.2432 O 0 0 2.8550 0.5603 -0.1433 O 0 0 -2.1384 -3.7271 1.1176 N 0 0 -0.4738 -2.6195 2.3432 N 0 0 -2.0586 -1.8290 -0.3955 H 0 0 -0.7703 0.0782 1.2832 H 0 0 0.4469 -0.7378 0.2804 H 0 0 -0.7683 -0.1149 -1.7778 H 0 0 -2.1080 0.5149 -0.8377 H 0 0 -0.9093 2.3682 -1.6367 H 0 0 -0.6477 2.3117 0.0999 H 0 0 1.3673 1.1585 -1.9211 H 0 0 2.5099 3.2012 -1.7191 H 0 0 1.0163 3.4991 -2.2952 H 0 0 3.3857 0.3302 0.6489 H 0 0 -2.1631 -4.5182 1.7516 H 0 0 -2.7677 -3.7505 0.3227 H 0 0 -0.5941 -3.4705 2.9032 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 109 > 4.09208 > 13.99034 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1026 -2.7159 1.3233 C 0 0 -0.9422 -1.9636 0.1782 N 0 0 -0.5040 -0.5795 0.1639 C 0 0 -0.4825 -0.0520 -1.2691 C 0 0 -0.2304 1.4573 -1.3903 C 0 0 1.1936 1.8988 -1.0226 C 0 0 3 0 0 0 1.4416 3.2484 -1.5313 N 0 0 1.3933 1.9924 0.4747 C 0 0 0.6561 2.5771 1.2561 O 0 0 2.5269 1.3476 0.8514 O 0 0 -1.5204 -3.9978 1.0702 N 0 0 -0.8861 -2.2763 2.5310 N 0 0 -1.1253 -2.4043 -0.7190 H 0 0 -1.1849 0.0243 0.7741 H 0 0 0.4949 -0.5255 0.6051 H 0 0 0.2649 -0.6013 -1.8555 H 0 0 -1.4524 -0.2660 -1.7381 H 0 0 -0.4238 1.7222 -2.4389 H 0 0 -0.9754 1.9996 -0.7938 H 0 0 1.9235 1.2093 -1.4616 H 0 0 2.4142 3.5041 -1.3630 H 0 0 1.3190 3.2611 -2.5433 H 0 0 2.6734 1.4043 1.8197 H 0 0 -1.6785 -4.6595 1.8224 H 0 0 -1.6848 -4.3239 0.1241 H 0 0 -1.0800 -3.0338 3.1951 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 110 > 4.09225 > 13.99051 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.9385 -2.9352 0.7784 C 0 0 -0.5524 -1.6210 0.6124 N 0 0 -1.3291 -0.5559 0.0046 C 0 0 -0.5325 0.7510 -0.0389 C 0 0 0.6221 0.6990 -1.0522 C 0 0 1.4910 1.9649 -1.1077 C 0 0 3 0 0 0 0.7320 3.1466 -1.5045 N 0 0 2.2367 2.1730 0.1976 C 0 0 3.1334 1.4203 0.5669 O 0 0 1.8269 3.2201 0.9501 O 0 0 -2.1841 -3.2843 0.3226 N 0 0 -0.1459 -3.8047 1.3471 N 0 0 0.3651 -1.3648 0.9681 H 0 0 -1.6330 -0.8385 -1.0097 H 0 0 -2.2368 -0.3944 0.5970 H 0 0 -1.2235 1.5557 -0.3144 H 0 0 -0.1495 0.9816 0.9621 H 0 0 1.2694 -0.1559 -0.8196 H 0 0 0.2083 0.5076 -2.0511 H 0 0 2.2623 1.8216 -1.8744 H 0 0 1.3266 3.9734 -1.4877 H 0 0 -0.0506 3.3161 -0.8776 H 0 0 1.0930 3.7519 0.5813 H 0 0 -2.5266 -4.2346 0.4149 H 0 0 -2.8099 -2.6161 -0.1119 H 0 0 -0.6215 -4.7134 1.3706 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 111 > 4.15811 > 14.05637 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7911 -2.7124 1.1554 C 0 0 -2.1936 -1.4677 0.7166 N 0 0 -1.3315 -0.3086 0.5840 C 0 0 -0.5808 -0.3611 -0.7456 C 0 0 0.2283 0.9085 -1.0393 C 0 0 1.3495 1.2158 -0.0348 C 0 0 3 0 0 0 2.3332 0.1380 0.0078 N 0 0 2.0843 2.4882 -0.4102 C 0 0 1.9939 3.0804 -1.4760 O 0 0 2.8766 2.9064 0.6117 O 0 0 -2.8066 -3.6348 1.1560 N 0 0 -0.5804 -3.0074 1.5370 N 0 0 -3.1581 -1.3464 0.4203 H 0 0 -1.9542 0.5923 0.6208 H 0 0 -0.6416 -0.2569 1.4325 H 0 0 0.0741 -1.2401 -0.7744 H 0 0 -1.3044 -0.4994 -1.5597 H 0 0 0.6518 0.8157 -2.0489 H 0 0 -0.4583 1.7644 -1.0833 H 0 0 0.9136 1.3679 0.9586 H 0 0 3.0863 0.3781 0.6511 H 0 0 2.7592 0.0143 -0.9097 H 0 0 3.3587 3.7301 0.3848 H 0 0 -2.6508 -4.5910 1.4560 H 0 0 -3.7441 -3.3902 0.8565 H 0 0 -0.5550 -3.9951 1.8129 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 112 > 4.16649 > 14.06475 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2263 -2.5348 1.0175 C 0 0 -1.6631 -1.2262 1.0300 N 0 0 -1.9091 -0.4083 -0.1414 C 0 0 -0.7990 0.6268 -0.3292 C 0 0 0.5375 -0.0049 -0.7486 C 0 0 1.6637 1.0050 -1.0123 C 0 0 3 0 0 0 1.3163 1.9490 -2.0730 N 0 0 2.0412 1.7410 0.2572 C 0 0 2.6093 1.2055 1.2020 O 0 0 1.6547 3.0389 0.2740 O 0 0 -1.0592 -3.0548 2.2761 N 0 0 -0.9878 -3.2287 -0.0595 N 0 0 -1.8067 -0.7737 1.9288 H 0 0 -2.0294 -1.0184 -1.0436 H 0 0 -2.8583 0.1184 0.0090 H 0 0 -1.1264 1.3361 -1.0983 H 0 0 -0.6687 1.1960 0.5989 H 0 0 0.8694 -0.6988 0.0335 H 0 0 0.3797 -0.6066 -1.6531 H 0 0 2.5600 0.4630 -1.3376 H 0 0 2.1259 2.5275 -2.2946 H 0 0 1.0892 1.4375 -2.9248 H 0 0 1.8948 3.4807 1.1162 H 0 0 -0.7407 -4.0076 2.4151 H 0 0 -1.2481 -2.5036 3.1060 H 0 0 -0.6761 -4.1662 0.2167 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 113 > 4.19056 > 14.08882 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0264 -2.5699 0.9314 C 0 0 -1.7946 -1.7652 0.1159 N 0 0 -1.4526 -1.1738 -1.1633 C 0 0 -1.0769 0.3005 -1.0069 C 0 0 0.2721 0.5080 -0.3082 C 0 0 0.7362 1.9719 -0.3060 C 0 0 3 0 0 0 -0.1459 2.8196 0.4954 N 0 0 2.1283 2.0705 0.2869 C 0 0 2.4156 2.4982 1.3958 O 0 0 3.0524 1.6054 -0.5946 O 0 0 0.2436 -2.8780 0.5179 N 0 0 -1.5026 -3.0228 2.0621 N 0 0 -2.7283 -1.5404 0.4516 H 0 0 -0.6720 -1.7313 -1.6900 H 0 0 -2.3431 -1.2323 -1.8004 H 0 0 -1.0309 0.7506 -2.0062 H 0 0 -1.8709 0.8193 -0.4570 H 0 0 0.2199 0.1390 0.7241 H 0 0 1.0284 -0.1066 -0.8131 H 0 0 0.7687 2.3727 -1.3259 H 0 0 0.1782 3.7855 0.4533 H 0 0 -1.0821 2.8230 0.0937 H 0 0 3.9614 1.6575 -0.2298 H 0 0 0.8447 -3.4688 1.0826 H 0 0 0.6484 -2.5083 -0.3332 H 0 0 -0.7818 -3.5964 2.5137 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 114 > 4.26184 > 14.1601 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1900 -2.6636 0.9945 C 0 0 -1.6749 -1.8649 -0.0209 N 0 0 -0.9898 -0.7941 -0.7210 C 0 0 -1.0402 0.4932 0.1005 C 0 0 -0.4587 1.7088 -0.6323 C 0 0 1.0324 1.6078 -0.9749 C 0 0 3 0 0 0 1.4328 2.7855 -1.7493 N 0 0 1.8869 1.5771 0.2756 C 0 0 2.2554 2.5520 0.9155 O 0 0 2.1810 0.2982 0.6237 O 0 0 0.1047 -2.4596 1.3979 N 0 0 -1.9416 -3.5806 1.5451 N 0 0 -2.6394 -2.0183 -0.3051 H 0 0 0.0359 -1.0905 -0.9603 H 0 0 -1.4979 -0.6320 -1.6787 H 0 0 -2.0868 0.7148 0.3482 H 0 0 -0.5316 0.3556 1.0614 H 0 0 -1.0354 1.8667 -1.5534 H 0 0 -0.6329 2.5917 -0.0023 H 0 0 1.2456 0.7277 -1.5891 H 0 0 2.4316 2.7466 -1.9484 H 0 0 1.2766 3.6329 -1.2045 H 0 0 2.7233 0.2583 1.4401 H 0 0 0.5139 -3.0185 2.1389 H 0 0 0.6957 -1.7437 0.9921 H 0 0 -1.3955 -4.0580 2.2706 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 115 > 4.30995 > 14.20821 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4783 -2.3061 1.1362 C 0 0 -1.9956 -1.6018 0.0689 N 0 0 -1.3805 -1.3057 -1.2105 C 0 0 -0.8483 0.1273 -1.2491 C 0 0 0.3852 0.3373 -0.3625 C 0 0 1.0033 1.7334 -0.5206 C 0 0 3 0 0 0 0.0707 2.7778 -0.0977 N 0 0 2.2590 1.8510 0.3212 C 0 0 2.3820 2.4997 1.3502 O 0 0 3.2674 1.1234 -0.2266 O 0 0 -0.2084 -2.8086 1.0193 N 0 0 -2.1844 -2.4864 2.2222 N 0 0 -2.9341 -1.2268 0.1858 H 0 0 -0.6037 -2.0274 -1.4814 H 0 0 -2.1575 -1.4009 -1.9784 H 0 0 -0.5833 0.3666 -2.2864 H 0 0 -1.6456 0.8203 -0.9541 H 0 0 0.1244 0.1680 0.6900 H 0 0 1.1374 -0.4203 -0.6165 H 0 0 1.2728 1.9214 -1.5661 H 0 0 0.5179 3.6910 -0.1661 H 0 0 -0.1791 2.6477 0.8819 H 0 0 4.0906 1.1862 0.3031 H 0 0 0.2133 -3.3363 1.7763 H 0 0 0.3730 -2.6468 0.2064 H 0 0 -1.6251 -3.0300 2.8887 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 116 > 4.36539 > 14.26365 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.7050 -2.4551 0.8231 C 0 0 -0.8544 -1.0922 0.6752 N 0 0 -1.7166 -0.4628 -0.3056 C 0 0 -1.4829 1.0475 -0.3703 C 0 0 -0.3005 1.4755 -1.2546 C 0 0 1.0850 1.0391 -0.7637 C 0 0 3 0 0 0 2.1219 1.5128 -1.6813 N 0 0 1.4241 1.5871 0.6046 C 0 0 1.7593 0.8949 1.5570 O 0 0 1.3285 2.9386 0.6605 O 0 0 0.1604 -2.7931 1.8324 N 0 0 -1.3089 -3.3482 0.0909 N 0 0 -0.3781 -0.4831 1.3342 H 0 0 -1.5665 -0.9109 -1.2944 H 0 0 -2.7568 -0.6475 -0.0140 H 0 0 -2.3832 1.5024 -0.8036 H 0 0 -1.3805 1.4702 0.6362 H 0 0 -0.4652 1.0844 -2.2676 H 0 0 -0.3342 2.5698 -1.3444 H 0 0 1.1435 -0.0531 -0.7244 H 0 0 3.0250 1.1279 -1.4060 H 0 0 1.9371 1.1574 -2.6187 H 0 0 1.5549 3.2840 1.5502 H 0 0 0.3644 -3.7623 2.0501 H 0 0 0.6266 -2.0850 2.3889 H 0 0 -1.0218 -4.2805 0.4082 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 117 > 4.39068 > 14.28894 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.8613 -2.4705 1.3598 C 0 0 -1.4586 -1.8270 0.2934 N 0 0 -1.1986 -0.4690 -0.1479 C 0 0 0.0775 -0.4226 -0.9845 C 0 0 0.3302 0.9107 -1.7042 C 0 0 0.6205 2.1413 -0.8313 C 0 0 3 0 0 0 -0.5663 2.6104 -0.1204 N 0 0 1.7135 1.8811 0.1854 C 0 0 1.5866 1.8817 1.4015 O 0 0 2.8976 1.6495 -0.4397 O 0 0 -1.3036 -3.7616 1.5093 N 0 0 0.0250 -1.9610 2.1671 N 0 0 -2.1234 -2.3524 -0.2681 H 0 0 -1.1421 0.1951 0.7189 H 0 0 -2.0486 -0.1363 -0.7542 H 0 0 0.0200 -1.2055 -1.7530 H 0 0 0.9437 -0.6836 -0.3652 H 0 0 1.1917 0.7586 -2.3686 H 0 0 -0.5178 1.1260 -2.3677 H 0 0 0.9572 2.9638 -1.4743 H 0 0 -0.3604 3.4918 0.3486 H 0 0 -1.3095 2.8102 -0.7886 H 0 0 3.6205 1.4810 0.2015 H 0 0 -0.9496 -4.3526 2.2536 H 0 0 -1.9942 -4.1627 0.8845 H 0 0 0.2277 -0.9942 1.8990 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 118 > 4.40331 > 14.30157 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6226 -2.4968 1.3162 C 0 0 -0.6874 -2.1214 0.3738 N 0 0 -0.0069 -0.8402 0.3344 C 0 0 -0.8645 0.1870 -0.4003 C 0 0 -0.3335 1.6257 -0.3326 C 0 0 0.9561 1.8696 -1.1295 C 0 0 3 0 0 0 1.1577 3.3066 -1.3197 N 0 0 2.1845 1.3876 -0.3883 C 0 0 2.4646 1.6514 0.7727 O 0 0 2.9646 0.6226 -1.1938 O 0 0 -2.1280 -3.7536 1.0988 N 0 0 -2.0031 -1.7557 2.3185 N 0 0 -0.4767 -2.7653 -0.3836 H 0 0 0.2306 -0.5029 1.3495 H 0 0 0.9414 -0.9843 -0.1906 H 0 0 -0.9859 -0.1144 -1.4485 H 0 0 -1.8737 0.1861 0.0319 H 0 0 -1.1266 2.2700 -0.7364 H 0 0 -0.2062 1.9167 0.7181 H 0 0 0.8877 1.3836 -2.1093 H 0 0 1.9667 3.4621 -1.9206 H 0 0 0.3595 3.7018 -1.8156 H 0 0 3.7689 0.3076 -0.7290 H 0 0 -2.8244 -4.1562 1.7163 H 0 0 -1.8208 -4.3194 0.3152 H 0 0 -2.7030 -2.2731 2.8615 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 119 > 4.40582 > 14.30408 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2369 -1.7698 1.4365 C 0 0 -0.5573 -1.2468 0.3565 N 0 0 -1.1812 -0.8526 -0.8911 C 0 0 -0.1629 -0.2577 -1.8638 C 0 0 0.0699 1.2583 -1.7443 C 0 0 0.7975 1.7854 -0.4990 C 0 0 3 0 0 0 -0.0276 1.7030 0.7028 N 0 0 2.1034 1.0629 -0.2370 C 0 0 2.3806 0.4052 0.7558 O 0 0 2.9695 1.2574 -1.2658 O 0 0 -0.4173 -2.0568 2.4984 N 0 0 -2.5231 -1.9775 1.4690 N 0 0 0.4495 -1.1332 0.4311 H 0 0 -1.6181 -1.7478 -1.3491 H 0 0 -1.9986 -0.1463 -0.7081 H 0 0 0.7904 -0.7968 -1.8130 H 0 0 -0.5503 -0.4283 -2.8774 H 0 0 0.6561 1.5590 -2.6237 H 0 0 -0.8933 1.7756 -1.8477 H 0 0 1.0374 2.8450 -0.6515 H 0 0 0.4411 2.1747 1.4755 H 0 0 -0.9034 2.2022 0.5531 H 0 0 3.8253 0.8034 -1.1117 H 0 0 -0.7857 -2.4466 3.3591 H 0 0 0.5815 -1.8861 2.4569 H 0 0 -2.7684 -2.3698 2.3846 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 120 > 4.40643 > 14.30469 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6710 -2.9040 0.9046 C 0 0 -1.9908 -1.5605 0.8935 N 0 0 -1.6484 -0.6023 -0.1391 C 0 0 -0.2090 -0.1220 0.0374 C 0 0 0.1633 0.9189 -1.0243 C 0 0 1.6215 1.3764 -0.9037 C 0 0 3 0 0 0 1.9722 2.2581 -2.0165 N 0 0 1.8855 2.1251 0.3849 C 0 0 2.6473 1.7366 1.2606 O 0 0 1.1726 3.2757 0.4705 O 0 0 -2.1209 -3.5422 2.0338 N 0 0 -1.0203 -3.5472 -0.0226 N 0 0 -2.4867 -1.1831 1.6967 H 0 0 -1.8042 -1.0343 -1.1339 H 0 0 -2.3309 0.2516 -0.0574 H 0 0 -0.0905 0.3040 1.0412 H 0 0 0.4803 -0.9727 -0.0261 H 0 0 -0.5184 1.7755 -0.9433 H 0 0 0.0037 0.4802 -2.0181 H 0 0 2.2862 0.5055 -0.9349 H 0 0 1.3868 3.0923 -1.9995 H 0 0 2.9358 2.5754 -1.9186 H 0 0 1.3460 3.7504 1.3112 H 0 0 -2.6270 -3.0461 2.7590 H 0 0 -1.9569 -4.5331 2.1749 H 0 0 -0.7682 -2.9072 -0.7805 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 121 > 4.41805 > 14.31631 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2676 -2.4607 1.1207 C 0 0 -1.5821 -1.9998 -0.1411 N 0 0 -2.0788 -0.6746 -0.4553 C 0 0 -0.9888 0.1800 -1.1022 C 0 0 0.1255 0.5678 -0.1221 C 0 0 1.2038 1.4475 -0.7673 C 0 0 3 0 0 0 0.6873 2.7521 -1.1746 N 0 0 2.3512 1.6592 0.1956 C 0 0 3.4444 1.1188 0.0888 O 0 0 2.0246 2.4878 1.2186 O 0 0 -0.8055 -3.7526 1.1179 N 0 0 -1.3855 -1.7659 2.2169 N 0 0 -1.4385 -2.6219 -0.9319 H 0 0 -2.9058 -0.7851 -1.1660 H 0 0 -2.4909 -0.1761 0.4292 H 0 0 -0.5552 -0.3542 -1.9568 H 0 0 -1.4604 1.0877 -1.4967 H 0 0 -0.3124 1.0793 0.7454 H 0 0 0.6034 -0.3392 0.2687 H 0 0 1.6060 0.9464 -1.6555 H 0 0 1.4409 3.3197 -1.5602 H 0 0 0.3291 3.2541 -0.3632 H 0 0 2.7694 2.6036 1.8463 H 0 0 -0.5363 -4.2185 1.9775 H 0 0 -0.7194 -4.2820 0.2573 H 0 0 -1.0836 -2.3464 3.0070 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 122 > 4.42732 > 14.32558 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1117 -2.0575 1.4752 C 0 0 -0.2010 -1.5000 0.6019 N 0 0 -0.4468 -1.2147 -0.7974 C 0 0 -1.2257 0.0867 -0.9773 C 0 0 -0.5862 1.3523 -0.3839 C 0 0 0.7008 1.8086 -1.0852 C 0 0 3 0 0 0 0.9739 3.2059 -0.7446 N 0 0 1.9127 1.0234 -0.6299 C 0 0 2.2496 0.8475 0.5327 O 0 0 2.6054 0.5434 -1.6937 O 0 0 -0.6224 -2.1826 2.7508 N 0 0 -2.3154 -2.4360 1.1496 N 0 0 0.7089 -1.2261 0.9622 H 0 0 0.5071 -1.1688 -1.3298 H 0 0 -1.0042 -2.0415 -1.2533 H 0 0 -1.4023 0.2445 -2.0485 H 0 0 -2.2166 -0.0304 -0.5199 H 0 0 -1.3369 2.1496 -0.4764 H 0 0 -0.4201 1.2169 0.6922 H 0 0 0.5827 1.7288 -2.1714 H 0 0 1.8444 3.5078 -1.1803 H 0 0 1.0987 3.3050 0.2622 H 0 0 3.3977 0.0372 -1.4140 H 0 0 -1.1859 -2.5780 3.4956 H 0 0 0.3166 -1.8830 2.9892 H 0 0 -2.7772 -2.8140 1.9841 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 123 > 4.43757 > 14.33583 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3259 -2.5472 0.9212 C 0 0 -1.7306 -1.9283 -0.2434 N 0 0 -2.1940 -0.5680 -0.4376 C 0 0 -1.0944 0.3123 -1.0332 C 0 0 0.0385 0.6156 -0.0451 C 0 0 1.1260 1.5201 -0.6415 C 0 0 3 0 0 0 0.5968 2.8436 -0.9699 N 0 0 2.2623 1.6973 0.3468 C 0 0 2.5122 2.7079 0.9881 O 0 0 2.9952 0.5566 0.4370 O 0 0 -1.3310 -1.8088 2.0761 N 0 0 -0.9515 -3.8003 0.9160 N 0 0 -1.7024 -2.4924 -1.0896 H 0 0 -3.0253 -0.6040 -1.1517 H 0 0 -2.6047 -0.1280 0.4763 H 0 0 -0.6792 -0.1671 -1.9285 H 0 0 -1.5564 1.2518 -1.3588 H 0 0 -0.3759 1.0761 0.8616 H 0 0 0.4997 -0.3262 0.2753 H 0 0 1.5346 1.0804 -1.5585 H 0 0 1.3457 3.4397 -1.3197 H 0 0 0.2340 3.2931 -0.1302 H 0 0 3.7364 0.6494 1.0727 H 0 0 -1.0456 -2.2214 2.9578 H 0 0 -1.5687 -0.8248 2.0969 H 0 0 -0.6919 -4.0674 1.8718 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 124 > 4.46211 > 14.36037 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7930 -3.1279 1.1944 C 0 0 -0.9758 -2.2312 0.5372 N 0 0 -1.0323 -0.7831 0.6171 C 0 0 0.0545 -0.1654 -0.2633 C 0 0 0.0174 1.3656 -0.2018 C 0 0 1.0675 2.0090 -1.1159 C 0 0 3 0 0 0 0.9267 3.4641 -1.1170 N 0 0 2.4845 1.7012 -0.6845 C 0 0 3.3203 1.1697 -1.4037 O 0 0 2.7340 2.0881 0.5912 O 0 0 -2.7632 -2.6069 2.0122 N 0 0 -1.6435 -4.4169 1.0397 N 0 0 -0.2583 -2.6220 -0.0685 H 0 0 -2.0171 -0.4350 0.2856 H 0 0 -0.8876 -0.4659 1.6561 H 0 0 1.0360 -0.5325 0.0607 H 0 0 -0.0804 -0.4965 -1.3008 H 0 0 -0.9821 1.7048 -0.5043 H 0 0 0.1582 1.6888 0.8377 H 0 0 0.9351 1.6421 -2.1406 H 0 0 1.5581 3.8693 -1.8074 H 0 0 -0.0154 3.7167 -1.4132 H 0 0 3.6558 1.8871 0.8597 H 0 0 -3.3958 -3.2130 2.5236 H 0 0 -2.8883 -1.6093 2.1384 H 0 0 -2.3463 -4.8980 1.6117 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 125 > 4.46468 > 14.36294 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7612 -2.6488 1.4119 C 0 0 -1.8827 -1.9226 0.2451 N 0 0 -0.8444 -1.0910 -0.3354 C 0 0 -0.8223 0.2742 0.3482 C 0 0 0.0604 1.3215 -0.3424 C 0 0 1.5703 1.0585 -0.2533 C 0 0 3 0 0 0 2.0001 0.0165 -1.1832 N 0 0 2.3381 2.3236 -0.5877 C 0 0 2.8967 2.5714 -1.6468 O 0 0 2.3199 3.1820 0.4656 O 0 0 -2.9085 -3.3231 1.7455 N 0 0 -0.6813 -2.7072 2.1393 N 0 0 -2.7766 -1.9274 -0.2383 H 0 0 0.1216 -1.5977 -0.2516 H 0 0 -1.0572 -0.9685 -1.4031 H 0 0 -1.8466 0.6692 0.3787 H 0 0 -0.5104 0.1648 1.3943 H 0 0 -0.2475 1.4326 -1.3908 H 0 0 -0.1604 2.2892 0.1279 H 0 0 1.8513 0.7484 0.7597 H 0 0 3.0114 -0.0995 -1.1333 H 0 0 1.7841 0.2902 -2.1409 H 0 0 2.8073 4.0102 0.2685 H 0 0 -2.9593 -3.8973 2.5799 H 0 0 -3.7409 -3.2689 1.1689 H 0 0 -0.8620 -3.3142 2.9463 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 126 > 4.49615 > 14.39441 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7385 -2.8621 0.6511 C 0 0 -2.1160 -1.5442 0.4953 N 0 0 -1.2808 -0.4939 -0.0577 C 0 0 -0.3395 0.0473 1.0158 C 0 0 0.4166 1.3220 0.6206 C 0 0 1.4783 1.1342 -0.4724 C 0 0 3 0 0 0 0.8813 1.0290 -1.8020 N 0 0 2.4283 2.3171 -0.4831 C 0 0 2.4202 3.2435 -1.2811 O 0 0 3.3138 2.2237 0.5436 O 0 0 -2.7140 -3.6344 1.2291 N 0 0 -0.5837 -3.3492 0.2939 N 0 0 -3.0340 -1.2603 0.8262 H 0 0 -0.7277 -0.8798 -0.9192 H 0 0 -1.9316 0.3093 -0.4207 H 0 0 -0.9255 0.2727 1.9169 H 0 0 0.3788 -0.7280 1.3099 H 0 0 -0.2993 2.1020 0.3286 H 0 0 0.9036 1.7021 1.5287 H 0 0 2.0671 0.2278 -0.2902 H 0 0 1.6129 0.9541 -2.5075 H 0 0 0.3532 1.8737 -2.0172 H 0 0 3.9353 2.9825 0.5582 H 0 0 -2.5704 -4.6232 1.4023 H 0 0 -3.6081 -3.2411 1.5017 H 0 0 -0.5654 -4.3494 0.5210 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 127 > 4.49641 > 14.39467 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0928 -2.3863 1.5149 C 0 0 -1.7405 -1.6720 0.5260 N 0 0 -1.1238 -0.7672 -0.4253 C 0 0 -0.8775 0.5937 0.2237 C 0 0 -0.3463 1.6510 -0.7529 C 0 0 1.0168 1.3192 -1.3729 C 0 0 3 0 0 0 1.4391 2.3872 -2.2797 N 0 0 2.0984 1.1568 -0.3286 C 0 0 2.7029 0.1121 -0.1250 O 0 0 2.3171 2.2959 0.3741 O 0 0 -1.9560 -3.1424 2.2686 N 0 0 0.1882 -2.3835 1.7517 N 0 0 -2.7522 -1.7518 0.4658 H 0 0 -0.2003 -1.2061 -0.8153 H 0 0 -1.8018 -0.6480 -1.2780 H 0 0 -0.1907 0.4905 1.0721 H 0 0 -1.8211 0.9632 0.6464 H 0 0 -0.2896 2.6063 -0.2142 H 0 0 -1.0856 1.7923 -1.5523 H 0 0 0.9561 0.3913 -1.9510 H 0 0 0.7352 2.5178 -3.0053 H 0 0 2.2939 2.1098 -2.7611 H 0 0 3.0143 2.1771 1.0538 H 0 0 -1.6170 -3.7186 3.0313 H 0 0 -2.9537 -3.1489 2.0878 H 0 0 0.6648 -1.7635 1.0913 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 128 > 4.50983 > 14.40809 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.8442 -2.5728 0.5518 C 0 0 -0.6758 -1.2159 0.7349 N 0 0 -1.6593 -0.1760 0.5022 C 0 0 -1.0718 1.2184 0.7348 C 0 0 -0.3175 1.8015 -0.4709 C 0 0 1.0099 1.1207 -0.8214 C 0 0 3 0 0 0 1.5524 1.7144 -2.0467 N 0 0 2.0432 1.3497 0.2619 C 0 0 2.7067 2.3658 0.4153 O 0 0 2.1283 0.2713 1.0816 O 0 0 -2.0670 -2.9968 0.0979 N 0 0 0.1250 -3.4126 0.8029 N 0 0 0.2251 -0.9122 1.0953 H 0 0 -2.0624 -0.2483 -0.5141 H 0 0 -2.4893 -0.3245 1.2026 H 0 0 -1.9118 1.8960 0.9374 H 0 0 -0.4424 1.2364 1.6318 H 0 0 -0.9866 1.7750 -1.3413 H 0 0 -0.1331 2.8642 -0.2599 H 0 0 0.8829 0.0498 -1.0030 H 0 0 2.3966 1.2142 -2.3239 H 0 0 0.8876 1.5908 -2.8096 H 0 0 2.7844 0.4086 1.7978 H 0 0 -2.2534 -3.9816 -0.0578 H 0 0 -2.8294 -2.3554 -0.0873 H 0 0 -0.2060 -4.3627 0.6027 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 129 > 4.54003 > 14.43829 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0408 -2.5459 0.9816 C 0 0 -1.0415 -1.4034 0.2084 N 0 0 -1.7832 -0.1820 0.4594 C 0 0 -1.4725 0.8877 -0.5899 C 0 0 -0.1905 1.6913 -0.3214 C 0 0 1.1236 0.9008 -0.3517 C 0 0 3 0 0 0 1.3101 0.2340 -1.6395 N 0 0 2.2991 1.8348 -0.1310 C 0 0 3.1243 2.1703 -0.9685 O 0 0 2.3274 2.2656 1.1576 O 0 0 -1.8219 -2.5394 2.1091 N 0 0 -0.3239 -3.5862 0.6479 N 0 0 -0.4731 -1.4208 -0.6347 H 0 0 -2.8539 -0.4122 0.4143 H 0 0 -1.5642 0.2016 1.4622 H 0 0 -1.4490 0.4517 -1.5957 H 0 0 -2.3031 1.6056 -0.5875 H 0 0 -0.1400 2.5046 -1.0589 H 0 0 -0.2904 2.1886 0.6525 H 0 0 1.1508 0.1433 0.4383 H 0 0 2.2110 -0.2421 -1.6572 H 0 0 1.3287 0.9227 -2.3906 H 0 0 3.0818 2.8705 1.3226 H 0 0 -1.8641 -3.3483 2.7197 H 0 0 -2.3898 -1.7422 2.3713 H 0 0 -0.4660 -4.3198 1.3508 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 130 > 4.59206 > 14.49032 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.5426 -2.1719 0.9290 C 0 0 -0.6586 -1.5829 -0.3133 N 0 0 -1.7215 -0.6862 -0.7213 C 0 0 -1.5410 0.7205 -0.1492 C 0 0 -0.5560 1.6128 -0.9211 C 0 0 0.9159 1.1869 -0.8560 C 0 0 3 0 0 0 1.7512 2.1373 -1.5912 N 0 0 1.4672 1.1257 0.5513 C 0 0 2.1336 0.1960 0.9872 O 0 0 1.1768 2.2372 1.2713 O 0 0 0.5706 -2.9656 1.0432 N 0 0 -1.3863 -2.0089 1.9088 N 0 0 0.0407 -1.8015 -1.0174 H 0 0 -2.6825 -1.0958 -0.3885 H 0 0 -1.7620 -0.6477 -1.8155 H 0 0 -2.5186 1.2182 -0.1943 H 0 0 -1.2681 0.6829 0.9113 H 0 0 -0.8744 1.6577 -1.9712 H 0 0 -0.6621 2.6344 -0.5312 H 0 0 1.0376 0.2023 -1.3166 H 0 0 2.7072 1.7864 -1.6410 H 0 0 1.4248 2.2059 -2.5545 H 0 0 1.5529 2.1944 2.1761 H 0 0 0.7806 -3.4592 1.9038 H 0 0 1.2211 -3.0785 0.2735 H 0 0 -1.0634 -2.5564 2.7140 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 131 > 4.63264 > 14.5309 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0702 -2.3112 1.2153 C 0 0 -1.6630 -1.4020 0.3637 N 0 0 -1.3289 -1.1184 -1.0191 C 0 0 -0.1112 -0.1996 -1.1245 C 0 0 -0.3767 1.2001 -0.5513 C 0 0 0.8199 2.1409 -0.7452 C 0 0 3 0 0 0 0.4947 3.4890 -0.2834 N 0 0 2.0471 1.6969 0.0203 C 0 0 3.1482 1.5279 -0.4871 O 0 0 1.7989 1.5215 1.3419 O 0 0 -0.0579 -3.0862 0.7105 N 0 0 -1.4665 -2.4265 2.4557 N 0 0 -2.4095 -0.8304 0.7519 H 0 0 -1.1535 -2.0489 -1.5700 H 0 0 -2.1915 -0.6394 -1.4969 H 0 0 0.7461 -0.6544 -0.6156 H 0 0 0.1595 -0.1057 -2.1833 H 0 0 -1.2552 1.6244 -1.0551 H 0 0 -0.6319 1.1207 0.5128 H 0 0 1.0796 2.1850 -1.8096 H 0 0 1.2565 4.1249 -0.5176 H 0 0 -0.3246 3.8337 -0.7824 H 0 0 2.6020 1.2404 1.8299 H 0 0 0.4120 -3.7727 1.2908 H 0 0 0.2670 -3.0032 -0.2454 H 0 0 -0.9030 -3.1519 2.9125 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 132 > 4.67345 > 14.57171 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6292 -2.3884 1.2753 C 0 0 -1.0532 -1.7136 0.2193 N 0 0 -1.5095 -0.4278 -0.2766 C 0 0 -0.6184 0.0681 -1.4179 C 0 0 0.8076 0.4503 -0.9907 C 0 0 1.0105 1.9449 -0.6948 C 0 0 3 0 0 0 0.2187 2.4050 0.4432 N 0 0 2.4690 2.2069 -0.3698 C 0 0 2.9368 2.4234 0.7389 O 0 0 3.2217 2.1647 -1.5007 O 0 0 -1.0186 -3.5869 1.5444 N 0 0 -2.6478 -1.9527 1.9618 N 0 0 -0.2722 -2.1491 -0.2633 H 0 0 -2.5325 -0.5396 -0.6538 H 0 0 -1.5390 0.2958 0.5426 H 0 0 -0.5496 -0.7279 -2.1712 H 0 0 -1.1003 0.9194 -1.9132 H 0 0 1.1393 -0.1557 -0.1381 H 0 0 1.4782 0.1793 -1.8177 H 0 0 0.7415 2.5518 -1.5674 H 0 0 -0.7730 2.3374 0.2192 H 0 0 0.3961 3.3963 0.6044 H 0 0 4.1704 2.3285 -1.3125 H 0 0 -1.3410 -4.1860 2.2965 H 0 0 -0.2260 -3.9109 1.0012 H 0 0 -2.8745 -2.6431 2.6859 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 133 > 4.67718 > 14.57544 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.6567 -2.3853 1.0996 C 0 0 -1.0892 -1.3977 0.2396 N 0 0 -0.4624 -1.0826 -1.0287 C 0 0 -0.9731 0.2456 -1.5833 C 0 0 -0.7339 1.4880 -0.7090 C 0 0 0.7439 1.8606 -0.5153 C 0 0 3 0 0 0 0.8597 3.2432 -0.0476 N 0 0 1.4645 1.0157 0.5140 C 0 0 2.5532 0.4879 0.3262 O 0 0 0.7920 0.9381 1.6887 O 0 0 -1.4330 -2.4946 2.2252 N 0 0 0.3807 -3.1456 0.8893 N 0 0 -1.9413 -0.8956 0.4727 H 0 0 0.6267 -1.0610 -0.9297 H 0 0 -0.6985 -1.8790 -1.7439 H 0 0 -0.5178 0.4116 -2.5676 H 0 0 -2.0541 0.1606 -1.7558 H 0 0 -1.2435 2.3202 -1.2143 H 0 0 -1.2432 1.3683 0.2546 H 0 0 1.2736 1.7665 -1.4703 H 0 0 1.8419 3.5160 -0.0253 H 0 0 0.4095 3.8693 -0.7142 H 0 0 1.2756 0.3997 2.3509 H 0 0 -1.2272 -3.1802 2.9437 H 0 0 -2.2349 -1.8924 2.3754 H 0 0 0.4805 -3.7903 1.6810 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 134 > 4.68137 > 14.57963 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5162 -2.3570 1.3199 C 0 0 -0.6661 -2.2507 0.2365 N 0 0 0.1313 -1.0925 -0.1222 C 0 0 -0.7293 -0.0659 -0.8535 C 0 0 0.0574 1.0929 -1.4840 C 0 0 0.8062 2.0480 -0.5400 C 0 0 3 0 0 0 -0.0532 2.5404 0.5357 N 0 0 2.0673 1.4620 0.0654 C 0 0 2.3340 1.4040 1.2577 O 0 0 2.9165 1.0362 -0.9052 O 0 0 -2.1447 -3.5763 1.3772 N 0 0 -1.7354 -1.4397 2.2184 N 0 0 -0.6063 -3.0404 -0.4009 H 0 0 0.5938 -0.6705 0.7738 H 0 0 0.9441 -1.4253 -0.7775 H 0 0 -1.5055 0.3240 -0.1847 H 0 0 -1.2710 -0.5750 -1.6624 H 0 0 0.7555 0.6779 -2.2219 H 0 0 -0.6622 1.6911 -2.0598 H 0 0 1.1271 2.9215 -1.1215 H 0 0 -0.3023 1.7767 1.1628 H 0 0 0.4566 3.2185 1.1010 H 0 0 3.7459 0.6719 -0.5291 H 0 0 -2.7976 -3.7935 2.1223 H 0 0 -1.9771 -4.2941 0.6809 H 0 0 -1.1808 -0.6053 2.0090 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 135 > 4.69512 > 14.59338 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8918 -2.9810 1.0040 C 0 0 -1.0142 -1.9175 1.0541 N 0 0 -1.3430 -0.5108 0.9123 C 0 0 -0.0856 0.3588 0.9746 C 0 0 0.8062 0.1954 -0.2650 C 0 0 2.0712 1.0591 -0.1864 C 0 0 3 0 0 0 2.9583 0.7667 -1.3118 N 0 0 1.7617 2.5405 -0.2120 C 0 0 2.0130 3.3101 0.7060 O 0 0 1.1629 2.9241 -1.3669 O 0 0 -3.2160 -2.6908 0.7951 N 0 0 -1.4724 -4.2099 1.1508 N 0 0 -0.0368 -2.1380 1.2271 H 0 0 -1.8665 -0.3370 -0.0347 H 0 0 -2.0135 -0.2177 1.7280 H 0 0 -0.3999 1.4058 1.0592 H 0 0 0.4890 0.1209 1.8783 H 0 0 1.0994 -0.8575 -0.3630 H 0 0 0.2237 0.4452 -1.1612 H 0 0 2.6115 0.8389 0.7413 H 0 0 3.7868 1.3584 -1.2644 H 0 0 2.4918 0.9868 -2.1909 H 0 0 0.9620 3.8842 -1.3722 H 0 0 -3.9110 -3.4281 0.7478 H 0 0 -3.5534 -1.7411 0.6894 H 0 0 -2.2784 -4.8407 1.0805 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 136 > 4.81009 > 14.70835 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2396 -2.3134 1.1182 C 0 0 -1.5486 -1.6351 -0.0428 N 0 0 -2.0069 -0.2663 -0.1870 C 0 0 -0.8486 0.7277 -0.0798 C 0 0 0.1446 0.6000 -1.2474 C 0 0 1.3539 1.5480 -1.1726 C 0 0 3 0 0 0 0.9335 2.9401 -1.0302 N 0 0 2.3001 1.2011 -0.0380 C 0 0 2.2768 0.1657 0.6135 O 0 0 3.2497 2.1576 0.1336 O 0 0 -1.4137 -1.6500 2.3056 N 0 0 -0.8008 -3.5442 1.0804 N 0 0 -1.4118 -2.1373 -0.9167 H 0 0 -2.4917 -0.1595 -1.1644 H 0 0 -2.7746 -0.0390 0.5608 H 0 0 -1.2735 1.7383 -0.0726 H 0 0 -0.3290 0.5952 0.8750 H 0 0 0.5117 -0.4324 -1.3047 H 0 0 -0.3939 0.7888 -2.1856 H 0 0 1.9265 1.4387 -2.1020 H 0 0 1.7449 3.5522 -1.1082 H 0 0 0.3138 3.1904 -1.7998 H 0 0 3.8817 1.9192 0.8449 H 0 0 -1.2036 -2.1002 3.1899 H 0 0 -1.7449 -0.6938 2.3521 H 0 0 -0.6339 -3.8609 2.0418 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 137 > 4.82791 > 14.72617 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.0804 -2.3737 0.7174 C 0 0 -1.8913 -1.5638 -0.3834 N 0 0 -0.7022 -1.4272 -1.2027 C 0 0 0.3325 -0.5121 -0.5445 C 0 0 -0.1657 0.9371 -0.4111 C 0 0 0.8766 1.9308 0.1301 C 0 0 3 0 0 0 1.4329 1.4776 1.4032 N 0 0 2.0131 2.1784 -0.8445 C 0 0 2.0177 1.8545 -2.0244 O 0 0 3.0221 2.8848 -0.2714 O 0 0 -1.0427 -3.1885 1.0908 N 0 0 -3.2110 -2.3617 1.3735 N 0 0 -2.6666 -0.9603 -0.6465 H 0 0 -0.9923 -1.0112 -2.1746 H 0 0 -0.2646 -2.4098 -1.4107 H 0 0 0.6008 -0.9057 0.4422 H 0 0 1.2425 -0.5360 -1.1543 H 0 0 -1.0384 0.9539 0.2545 H 0 0 -0.5168 1.2859 -1.3909 H 0 0 0.3774 2.8962 0.2794 H 0 0 0.6782 1.3276 2.0717 H 0 0 2.0219 2.2094 1.7991 H 0 0 3.7422 3.0742 -0.9101 H 0 0 -1.1266 -3.8057 1.8914 H 0 0 -0.1566 -3.2020 0.6001 H 0 0 -3.1456 -3.0304 2.1488 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 138 > 4.89313 > 14.79139 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.5977 -2.1916 1.3645 C 0 0 -0.7317 -1.5355 0.1588 N 0 0 -1.4243 -0.2737 -0.0137 C 0 0 -1.2152 0.2830 -1.4204 C 0 0 0.2324 0.6444 -1.8007 C 0 0 0.9282 1.7426 -0.9773 C 0 0 3 0 0 0 0.0616 2.9052 -0.7927 N 0 0 1.4471 1.2405 0.3575 C 0 0 1.9579 0.1398 0.5260 O 0 0 1.3531 2.1590 1.3500 O 0 0 0.0885 -3.3746 1.2588 N 0 0 -1.0630 -1.7520 2.4998 N 0 0 -0.3666 -1.9838 -0.6768 H 0 0 -2.4966 -0.4394 0.1429 H 0 0 -1.1014 0.4510 0.7398 H 0 0 -1.5766 -0.4555 -2.1485 H 0 0 -1.8553 1.1644 -1.5472 H 0 0 0.8438 -0.2664 -1.7955 H 0 0 0.2091 0.9782 -2.8474 H 0 0 1.8178 2.0710 -1.5299 H 0 0 -0.2386 3.2555 -1.7016 H 0 0 0.5904 3.6600 -0.3571 H 0 0 1.7184 1.8212 2.1954 H 0 0 0.2609 -3.9589 2.0695 H 0 0 0.4476 -3.7002 0.3680 H 0 0 -0.8258 -2.4273 3.2347 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 139 > 4.9382 > 14.83646 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9002 -2.6948 1.1163 C 0 0 -2.0644 -1.3327 0.9690 N 0 0 -1.5785 -0.4834 -0.1017 C 0 0 -0.1165 -0.1087 0.1364 C 0 0 0.4068 0.8140 -0.9701 C 0 0 1.8867 1.1682 -0.7792 C 0 0 3 0 0 0 2.3782 1.9529 -1.9105 N 0 0 2.1330 1.9862 0.4695 C 0 0 2.8895 1.6501 1.3713 O 0 0 1.4251 3.1429 0.4801 O 0 0 -1.2152 -3.3604 0.1324 N 0 0 -2.3847 -3.3212 2.1564 N 0 0 -2.5649 -0.8482 1.7102 H 0 0 -1.7155 -0.9645 -1.0763 H 0 0 -2.1874 0.4281 -0.1185 H 0 0 -0.0240 0.3827 1.1127 H 0 0 0.5016 -1.0134 0.1810 H 0 0 0.2770 0.3102 -1.9371 H 0 0 -0.2078 1.7228 -1.0034 H 0 0 2.4779 0.2477 -0.7069 H 0 0 3.3845 2.0901 -1.8212 H 0 0 2.2398 1.4311 -2.7752 H 0 0 1.5937 3.6661 1.2925 H 0 0 -1.0664 -4.3623 0.1875 H 0 0 -0.8194 -2.8877 -0.6714 H 0 0 -2.1559 -4.3178 2.0731 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 140 > 4.95601 > 14.85427 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2755 -2.7028 0.8701 C 0 0 -1.2944 -1.4822 0.2270 N 0 0 -1.0869 -0.1783 0.8287 C 0 0 -1.1016 0.9279 -0.2280 C 0 0 0.0231 0.8531 -1.2736 C 0 0 1.4431 0.9030 -0.6960 C 0 0 3 0 0 0 2.4344 0.8341 -1.7702 N 0 0 1.7069 2.1745 0.0788 C 0 0 1.9911 2.2056 1.2690 O 0 0 1.5857 3.2852 -0.6899 O 0 0 -1.0299 -2.6963 2.2195 N 0 0 -1.4843 -3.8140 0.2147 N 0 0 -1.5025 -1.4932 -0.7681 H 0 0 -1.8937 0.0145 1.5452 H 0 0 -0.1447 -0.1595 1.3855 H 0 0 -2.0623 0.9040 -0.7585 H 0 0 -1.0571 1.8982 0.2811 H 0 0 -0.0961 -0.0646 -1.8636 H 0 0 -0.1232 1.6838 -1.9772 H 0 0 1.6110 0.0516 -0.0281 H 0 0 3.3693 0.7643 -1.3694 H 0 0 2.2937 -0.0186 -2.3108 H 0 0 1.7543 4.1041 -0.1770 H 0 0 -1.0023 -3.5609 2.7493 H 0 0 -0.8804 -1.8398 2.7400 H 0 0 -1.4276 -4.5978 0.8742 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 141 > 4.99129 > 14.88955 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3134 -2.2731 1.4031 C 0 0 -1.5780 -1.9444 0.0895 N 0 0 -1.3967 -0.6286 -0.4938 C 0 0 0.0635 -0.4337 -0.9048 C 0 0 0.3337 0.9296 -1.5593 C 0 0 0.7875 2.0566 -0.6167 C 0 0 3 0 0 0 -0.1906 2.3496 0.4274 N 0 0 2.1207 1.7517 0.0412 C 0 0 2.3127 1.5768 1.2362 O 0 0 3.1125 1.7081 -0.8861 O 0 0 -1.5457 -3.5960 1.6822 N 0 0 -0.8882 -1.4336 2.3050 N 0 0 -1.8853 -2.6785 -0.5425 H 0 0 -2.0384 -0.5521 -1.3790 H 0 0 -1.7350 0.1399 0.2063 H 0 0 0.7329 -0.5985 -0.0530 H 0 0 0.3122 -1.2157 -1.6350 H 0 0 1.1205 0.7817 -2.3110 H 0 0 -0.5534 1.2553 -2.1175 H 0 0 0.9194 2.9743 -1.2028 H 0 0 0.1239 3.1470 0.9793 H 0 0 -0.2549 1.5658 1.0756 H 0 0 3.9839 1.5166 -0.4785 H 0 0 -1.3934 -3.9741 2.6108 H 0 0 -1.8761 -4.2371 0.9693 H 0 0 -0.7742 -1.9357 3.1923 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 142 > 5.00108 > 14.89934 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.8726 -3.0274 0.7828 C 0 0 -0.5851 -1.6900 0.6029 N 0 0 -1.3137 -0.7473 -0.2262 C 0 0 -0.6475 0.6309 -0.2094 C 0 0 0.6954 0.6412 -0.9579 C 0 0 1.3981 2.0062 -0.9835 C 0 0 3 0 0 0 0.5700 3.0356 -1.6092 N 0 0 1.8162 2.4275 0.4106 C 0 0 2.6898 1.8559 1.0528 O 0 0 1.1091 3.4720 0.9035 O 0 0 -1.9543 -3.5319 0.1071 N 0 0 -0.1412 -3.7758 1.5657 N 0 0 0.2075 -1.3184 1.1202 H 0 0 -1.3755 -1.1160 -1.2564 H 0 0 -2.3348 -0.6488 0.1594 H 0 0 -1.3331 1.3441 -0.6816 H 0 0 -0.5051 0.9578 0.8274 H 0 0 1.3710 -0.0930 -0.5014 H 0 0 0.5289 0.3077 -1.9907 H 0 0 2.3189 1.9230 -1.5737 H 0 0 1.1088 3.8954 -1.7070 H 0 0 0.3206 2.7461 -2.5541 H 0 0 1.3900 3.7067 1.8136 H 0 0 -2.2172 -4.5075 0.1963 H 0 0 -2.5336 -2.9585 -0.4951 H 0 0 -0.5238 -4.7277 1.5580 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 143 > 5.01015 > 14.90841 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.4052 -2.5420 0.9464 C 0 0 -1.3140 -1.7211 0.7479 N 0 0 -0.7245 -1.3502 -0.5256 C 0 0 0.4443 -0.3810 -0.3309 C 0 0 -0.0182 1.0085 0.1374 C 0 0 1.1134 2.0351 0.2923 C 0 0 3 0 0 0 2.1221 1.5891 1.2518 N 0 0 1.7472 2.3534 -1.0472 C 0 0 1.1481 2.9107 -1.9597 O 0 0 3.0312 1.9382 -1.1606 O 0 0 -3.0097 -3.0607 -0.1703 N 0 0 -2.8384 -2.8099 2.1498 N 0 0 -0.8602 -1.3535 1.5802 H 0 0 -0.3527 -2.2532 -1.0229 H 0 0 -1.4800 -0.8937 -1.1751 H 0 0 1.1573 -0.8060 0.3855 H 0 0 0.9684 -0.2842 -1.2889 H 0 0 -0.7540 1.3948 -0.5800 H 0 0 -0.5417 0.9156 1.0973 H 0 0 0.6938 2.9758 0.6694 H 0 0 2.7958 2.3371 1.4123 H 0 0 1.6803 1.4049 2.1517 H 0 0 3.4056 2.1453 -2.0433 H 0 0 -3.8163 -3.6708 -0.0915 H 0 0 -2.6774 -2.8657 -1.1075 H 0 0 -3.6502 -3.4326 2.0735 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 144 > 5.02236 > 14.92062 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7590 -2.3950 1.3146 C 0 0 -1.0114 -1.8322 0.2996 N 0 0 -0.7562 -0.4163 0.0923 C 0 0 0.1006 -0.2168 -1.1569 C 0 0 0.2531 1.2427 -1.6112 C 0 0 1.0115 2.2004 -0.6796 C 0 0 3 0 0 0 0.2486 2.5246 0.5235 N 0 0 2.3579 1.6489 -0.2569 C 0 0 2.6977 1.3615 0.8819 O 0 0 3.1776 1.5207 -1.3331 O 0 0 -2.3248 -1.5379 2.2237 N 0 0 -1.9239 -3.6879 1.4100 N 0 0 -0.5868 -2.4672 -0.3717 H 0 0 -1.7081 0.1136 -0.0238 H 0 0 -0.2379 -0.0219 0.9711 H 0 0 -0.3543 -0.7722 -1.9883 H 0 0 1.0875 -0.6704 -1.0036 H 0 0 0.7777 1.2254 -2.5762 H 0 0 -0.7416 1.6556 -1.8253 H 0 0 1.1939 3.1434 -1.2094 H 0 0 -0.6551 2.9160 0.2610 H 0 0 0.7311 3.2513 1.0512 H 0 0 4.0576 1.1689 -1.0801 H 0 0 -2.8847 -1.8937 2.9911 H 0 0 -2.2075 -0.5328 2.1712 H 0 0 -1.4225 -4.1407 0.6381 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 145 > 5.03963 > 14.93789 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9225 -2.9225 1.1293 C 0 0 -2.2330 -1.7162 0.5358 N 0 0 -1.4224 -0.9325 -0.3766 C 0 0 -0.4083 -0.0918 0.3977 C 0 0 0.4325 0.7718 -0.5482 C 0 0 1.4261 1.6771 0.1941 C 0 0 3 0 0 0 2.4440 0.8990 0.8930 N 0 0 2.1456 2.5966 -0.7705 C 0 0 2.3133 2.3910 -1.9640 O 0 0 2.6119 3.6982 -0.1268 O 0 0 -0.7111 -3.4867 0.8219 N 0 0 -2.7583 -3.5017 1.9508 N 0 0 -3.1294 -1.3022 0.7800 H 0 0 -0.9294 -1.5752 -1.1143 H 0 0 -2.0880 -0.2685 -0.9406 H 0 0 -0.9364 0.5517 1.1126 H 0 0 0.2436 -0.7465 0.9873 H 0 0 0.9658 0.1237 -1.2567 H 0 0 -0.2365 1.3981 -1.1532 H 0 0 0.8700 2.2940 0.9100 H 0 0 3.1105 1.5226 1.3461 H 0 0 2.9735 0.3353 0.2292 H 0 0 3.0892 4.3011 -0.7358 H 0 0 -0.4312 -4.3735 1.2272 H 0 0 -0.0449 -3.0426 0.2012 H 0 0 -2.3405 -4.3803 2.2765 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 146 > 5.10229 > 15.00055 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7071 -2.6833 1.2510 C 0 0 -1.3167 -1.3619 1.3245 N 0 0 -0.9025 -0.5143 0.2203 C 0 0 -0.5649 0.8857 0.7337 C 0 0 -0.2448 1.8883 -0.3828 C 0 0 0.9819 1.5311 -1.2316 C 0 0 3 0 0 0 1.2011 2.5447 -2.2638 N 0 0 2.2482 1.4453 -0.4094 C 0 0 2.9272 0.4326 -0.3002 O 0 0 2.5491 2.6167 0.2042 O 0 0 -1.7093 -3.2670 0.0096 N 0 0 -2.0581 -3.3445 2.3221 N 0 0 -1.3134 -0.9348 2.2475 H 0 0 -0.0273 -0.9597 -0.2633 H 0 0 -1.7107 -0.4506 -0.5169 H 0 0 -1.4188 1.2745 1.3040 H 0 0 0.2705 0.8299 1.4424 H 0 0 -1.1242 1.9776 -1.0342 H 0 0 -0.1055 2.8737 0.0813 H 0 0 0.8303 0.5681 -1.7303 H 0 0 1.9526 2.2451 -2.8841 H 0 0 0.3684 2.6253 -2.8462 H 0 0 3.3693 2.5488 0.7378 H 0 0 -1.9858 -4.2354 -0.1116 H 0 0 -1.4370 -2.7641 -0.8269 H 0 0 -2.3095 -4.3006 2.0479 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 147 > 5.1585 > 15.05676 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4215 -2.5102 1.2284 C 0 0 -1.8728 -1.6883 0.2159 N 0 0 -1.4136 -0.3535 -0.1248 C 0 0 -0.1383 -0.4313 -0.9606 C 0 0 0.3133 0.9016 -1.5763 C 0 0 0.7742 2.0053 -0.6118 C 0 0 3 0 0 0 -0.3373 2.5915 0.1332 N 0 0 1.8042 1.5079 0.3819 C 0 0 1.6627 1.4293 1.5939 O 0 0 2.9498 1.1558 -0.2586 O 0 0 -0.4359 -2.0233 2.0484 N 0 0 -1.9215 -3.7064 1.3955 N 0 0 -2.5976 -2.0631 -0.3912 H 0 0 -2.2010 0.1398 -0.7060 H 0 0 -1.2743 0.2368 0.7848 H 0 0 0.6764 -0.8640 -0.3686 H 0 0 -0.3052 -1.1356 -1.7871 H 0 0 1.1487 0.6759 -2.2530 H 0 0 -0.4883 1.2895 -2.2186 H 0 0 1.2369 2.8145 -1.1900 H 0 0 -0.0080 3.3956 0.6663 H 0 0 -1.0359 2.9481 -0.5176 H 0 0 3.6321 0.8325 0.3677 H 0 0 -0.0678 -2.5832 2.8099 H 0 0 -0.0296 -1.1034 1.9260 H 0 0 -1.4537 -4.1470 2.1953 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 148 > 5.31374 > 15.212 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.2102 -3.1120 0.9729 C 0 0 -1.4887 -2.1831 0.2514 N 0 0 -0.6413 -1.1332 0.7869 C 0 0 -0.0207 -0.3255 -0.3535 C 0 0 0.8825 0.7896 0.1820 C 0 0 1.5735 1.5829 -0.9332 C 0 0 3 0 0 0 0.6215 2.3186 -1.7625 N 0 0 2.5637 2.5616 -0.3416 C 0 0 3.7771 2.4004 -0.3547 O 0 0 1.9584 3.6232 0.2468 O 0 0 -2.1255 -3.0448 2.3403 N 0 0 -2.9406 -4.0142 0.3728 N 0 0 -1.5548 -2.2365 -0.7621 H 0 0 -1.2361 -0.4705 1.4258 H 0 0 0.1528 -1.5776 1.3977 H 0 0 0.5618 -0.9928 -1.0013 H 0 0 -0.8195 0.0996 -0.9734 H 0 0 0.2934 1.4634 0.8184 H 0 0 1.6487 0.3503 0.8345 H 0 0 2.1329 0.8990 -1.5821 H 0 0 1.1205 2.8646 -2.4635 H 0 0 0.1014 2.9828 -1.1905 H 0 0 2.6094 4.2411 0.6425 H 0 0 -2.6313 -3.6990 2.9277 H 0 0 -1.5626 -2.3488 2.8154 H 0 0 -3.3890 -4.5991 1.0864 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 149 > 5.34217 > 15.24043 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3474 -2.5257 1.1481 C 0 0 -1.7527 -1.7767 0.0623 N 0 0 -0.9803 -0.8075 -0.6929 C 0 0 -0.9697 0.5392 0.0290 C 0 0 -0.2744 1.6534 -0.7644 C 0 0 1.2163 1.4102 -1.0319 C 0 0 3 0 0 0 1.7887 2.5257 -1.7861 N 0 0 2.0123 1.2700 0.2462 C 0 0 2.5977 0.2480 0.5801 O 0 0 1.9931 2.3993 0.9968 O 0 0 -0.0528 -2.3741 1.5748 N 0 0 -2.1712 -3.3494 1.7413 N 0 0 -2.7175 -1.8893 -0.2394 H 0 0 0.0304 -1.1852 -0.8747 H 0 0 -1.4492 -0.6870 -1.6763 H 0 0 -2.0057 0.8501 0.2173 H 0 0 -0.5047 0.4387 1.0166 H 0 0 -0.7999 1.7842 -1.7195 H 0 0 -0.4063 2.5920 -0.2098 H 0 0 1.3536 0.4989 -1.6232 H 0 0 2.7506 2.3070 -2.0440 H 0 0 1.2804 2.6428 -2.6619 H 0 0 2.5045 2.2944 1.8272 H 0 0 0.3001 -2.9008 2.3666 H 0 0 0.5938 -1.7289 1.1364 H 0 0 -1.6765 -3.8043 2.5164 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 150 > 5.41111 > 15.30937 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1589 -2.6270 0.9452 C 0 0 -1.6293 -1.8539 -0.0966 N 0 0 -0.9399 -0.7886 -0.8008 C 0 0 -1.0251 0.5133 -0.0055 C 0 0 -0.4229 1.7190 -0.7388 C 0 0 1.0794 1.6045 -1.0268 C 0 0 3 0 0 0 1.5591 2.7999 -1.7212 N 0 0 1.8949 1.4547 0.2378 C 0 0 2.5500 0.4588 0.5165 O 0 0 1.8064 2.5408 1.0451 O 0 0 0.1246 -2.4011 1.3725 N 0 0 -1.9132 -3.5407 1.4975 N 0 0 -2.5854 -2.0236 -0.3995 H 0 0 0.0949 -1.0775 -1.0082 H 0 0 -1.4255 -0.6506 -1.7738 H 0 0 -2.0802 0.7336 0.2042 H 0 0 -0.5455 0.3944 0.9731 H 0 0 -0.9655 1.8623 -1.6825 H 0 0 -0.6198 2.6128 -0.1318 H 0 0 1.2799 0.7403 -1.6686 H 0 0 2.5320 2.6689 -1.9963 H 0 0 1.0348 2.9262 -2.5862 H 0 0 2.3311 2.4288 1.8663 H 0 0 0.5232 -2.9409 2.1332 H 0 0 0.7175 -1.6880 0.9647 H 0 0 -1.3786 -3.9976 2.2445 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 151 > 5.41114 > 15.3094 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.6467 -1.8205 1.4426 C 0 0 -0.8431 -0.9165 0.4191 N 0 0 -0.5555 -1.1186 -0.9878 C 0 0 -0.8958 0.1241 -1.8104 C 0 0 0.2234 1.1739 -1.9220 C 0 0 0.6399 1.9339 -0.6527 C 0 0 3 0 0 0 -0.5191 2.4510 0.0725 N 0 0 1.4992 1.1385 0.3116 C 0 0 1.3404 1.0648 1.5224 O 0 0 2.5429 0.5544 -0.3313 O 0 0 -0.1265 -3.0441 1.1059 N 0 0 -0.9446 -1.5165 2.6781 N 0 0 -1.2300 -0.0115 0.6752 H 0 0 0.4935 -1.3982 -1.1339 H 0 0 -1.1740 -1.9492 -1.3477 H 0 0 -1.1041 -0.2130 -2.8349 H 0 0 -1.8237 0.5879 -1.4550 H 0 0 1.1006 0.6991 -2.3788 H 0 0 -0.1191 1.9200 -2.6528 H 0 0 1.2521 2.7933 -0.9557 H 0 0 -1.0832 3.0274 -0.5508 H 0 0 -0.2080 3.0654 0.8242 H 0 0 3.1210 0.0600 0.2880 H 0 0 0.0422 -3.7520 1.8126 H 0 0 0.1037 -3.2917 0.1507 H 0 0 -0.7229 -2.3209 3.2749 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 152 > 5.4351 > 15.33336 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3962 -2.7456 1.1647 C 0 0 -1.2515 -1.8883 0.0923 N 0 0 -0.6632 -0.5596 0.1174 C 0 0 -0.7150 0.0628 -1.2770 C 0 0 -0.3100 1.5426 -1.3303 C 0 0 1.1824 1.8066 -1.0837 C 0 0 3 0 0 0 1.5255 3.1600 -1.5224 N 0 0 1.5350 1.7607 0.3873 C 0 0 0.9468 2.3560 1.2793 O 0 0 2.6195 0.9722 0.5990 O 0 0 -0.9446 -2.3051 2.3826 N 0 0 -1.9390 -3.9267 1.0311 N 0 0 -1.5811 -2.2157 -0.8122 H 0 0 -1.2138 0.0711 0.8241 H 0 0 0.3735 -0.6419 0.4548 H 0 0 -1.7415 -0.0147 -1.6599 H 0 0 -0.0898 -0.5186 -1.9665 H 0 0 -0.5714 1.9014 -2.3353 H 0 0 -0.9304 2.1147 -0.6285 H 0 0 1.7869 1.0835 -1.6427 H 0 0 2.5318 3.3022 -1.4387 H 0 0 1.3086 3.2645 -2.5129 H 0 0 2.8643 0.9366 1.5482 H 0 0 -1.0245 -2.8911 3.2067 H 0 0 -0.5201 -1.3938 2.5095 H 0 0 -2.2052 -4.0568 0.0490 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 153 > 5.44197 > 15.34023 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5048 -2.5608 1.0576 C 0 0 -1.2056 -1.6286 0.0855 N 0 0 -1.6910 -0.2636 0.0095 C 0 0 -1.0532 0.4888 -1.1582 C 0 0 0.4748 0.6485 -1.1204 C 0 0 1.0135 1.4949 0.0418 C 0 0 3 0 0 0 1.0592 0.7383 1.2915 N 0 0 2.4226 1.9654 -0.2664 C 0 0 3.4567 1.4971 0.1878 O 0 0 2.3951 3.0003 -1.1467 O 0 0 -2.3469 -2.1665 2.0660 N 0 0 -1.0038 -3.7669 1.0129 N 0 0 -0.6032 -1.9369 -0.6733 H 0 0 -2.7766 -0.2827 -0.1421 H 0 0 -1.5081 0.2665 0.9488 H 0 0 -1.3137 -0.0273 -2.0916 H 0 0 -1.5089 1.4848 -1.2208 H 0 0 0.9595 -0.3364 -1.1298 H 0 0 0.7686 1.1170 -2.0695 H 0 0 0.3875 2.3804 0.2011 H 0 0 1.4682 1.3094 2.0298 H 0 0 1.6608 -0.0776 1.1858 H 0 0 3.2977 3.3175 -1.3636 H 0 0 -2.6040 -2.8050 2.8111 H 0 0 -2.7536 -1.2392 2.1023 H 0 0 -1.3497 -4.2945 1.8219 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 154 > 5.45947 > 15.35773 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.9562 -2.0920 1.4073 C 0 0 -1.2349 -1.0610 0.5330 N 0 0 -0.8474 -0.9772 -0.8626 C 0 0 -1.2192 0.3782 -1.4625 C 0 0 -0.5642 1.6136 -0.8226 C 0 0 0.9636 1.6776 -0.9667 C 0 0 3 0 0 0 1.4417 3.0439 -0.7469 N 0 0 1.6749 0.8378 0.0736 C 0 0 1.4610 0.8663 1.2776 O 0 0 2.6145 0.0458 -0.5030 O 0 0 -0.2425 -3.1548 0.9155 N 0 0 -1.3534 -2.0620 2.6519 N 0 0 -1.7906 -0.2886 0.8911 H 0 0 -1.3711 -1.7610 -1.4223 H 0 0 0.2239 -1.1612 -0.9802 H 0 0 -0.9749 0.3642 -2.5320 H 0 0 -2.3080 0.5039 -1.3977 H 0 0 -0.8593 1.6884 0.2313 H 0 0 -1.0044 2.4880 -1.3216 H 0 0 1.2606 1.3583 -1.9717 H 0 0 1.1058 3.3867 0.1532 H 0 0 1.0342 3.6627 -1.4473 H 0 0 3.0885 -0.4989 0.1609 H 0 0 -0.0081 -3.9408 1.5125 H 0 0 0.0596 -3.2089 -0.0500 H 0 0 -1.8652 -1.1876 2.8123 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 155 > 5.49323 > 15.39149 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.5861 -2.2593 0.6757 C 0 0 -0.8934 -1.4598 -0.4070 N 0 0 -1.8792 -0.4003 -0.4840 C 0 0 -1.3886 0.9019 0.1518 C 0 0 -0.4234 1.7190 -0.7219 C 0 0 1.0103 1.1842 -0.8093 C 0 0 3 0 0 0 1.7675 1.9891 -1.7727 N 0 0 1.7226 1.2984 0.5231 C 0 0 2.2279 2.3150 0.9781 O 0 0 1.7110 0.1108 1.1792 O 0 0 -1.2871 -2.0515 1.8355 N 0 0 0.3368 -3.1822 0.6030 N 0 0 -0.3779 -1.6276 -1.2674 H 0 0 -2.8088 -0.7243 -0.0022 H 0 0 -2.1317 -0.2275 -1.5366 H 0 0 -2.2742 1.5303 0.3149 H 0 0 -0.9568 0.7248 1.1422 H 0 0 -0.3985 2.7391 -0.3132 H 0 0 -0.8498 1.8047 -1.7301 H 0 0 1.0399 0.1504 -1.1608 H 0 0 2.7348 1.6696 -1.8071 H 0 0 1.7921 2.9631 -1.4733 H 0 0 2.1572 0.1708 2.0507 H 0 0 -1.9987 -1.3361 1.9238 H 0 0 -1.1000 -2.6128 2.6595 H 0 0 0.7361 -3.1736 -0.3418 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 156 > 5.51798 > 15.41624 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.1828 -2.7664 1.0482 C 0 0 -1.5147 -2.0480 0.0778 N 0 0 -0.4594 -1.0717 0.2897 C 0 0 0.0262 -0.5265 -1.0528 C 0 0 1.2812 0.3520 -0.9718 C 0 0 1.0824 1.7103 -0.2843 C 0 0 3 0 0 0 1.0233 1.5834 1.1703 N 0 0 2.2350 2.6375 -0.6219 C 0 0 3.1750 2.9175 0.1082 O 0 0 2.0959 3.1287 -1.8813 O 0 0 -1.8198 -2.5445 2.3522 N 0 0 -3.1203 -3.6200 0.7313 N 0 0 -1.7914 -2.2119 -0.8870 H 0 0 -0.8523 -0.2584 0.9067 H 0 0 0.3748 -1.5442 0.8200 H 0 0 0.2550 -1.3719 -1.7155 H 0 0 -0.7837 0.0302 -1.5410 H 0 0 2.0929 -0.2066 -0.4866 H 0 0 1.6226 0.5211 -2.0019 H 0 0 0.1544 2.1849 -0.6235 H 0 0 0.9397 2.5049 1.5973 H 0 0 1.8885 1.1755 1.5222 H 0 0 2.8344 3.7280 -2.1219 H 0 0 -2.2727 -3.0409 3.1121 H 0 0 -1.0967 -1.8827 2.6091 H 0 0 -3.4834 -4.0413 1.5934 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 157 > 5.61124 > 15.5095 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5855 -2.6981 0.7658 C 0 0 -2.0357 -1.4813 0.2973 N 0 0 -1.7834 -0.1533 0.8225 C 0 0 -0.7109 0.5702 0.0058 C 0 0 0.6957 -0.0153 0.2071 C 0 0 1.8258 0.7692 -0.4820 C 0 0 3 0 0 0 1.5577 0.9469 -1.9075 N 0 0 2.0657 2.1288 0.1481 C 0 0 1.6238 2.4969 1.2281 O 0 0 2.9085 2.8881 -0.5993 O 0 0 -0.7795 -2.7013 1.8745 N 0 0 -1.9228 -3.8104 0.1663 N 0 0 -2.6205 -1.5047 -0.5348 H 0 0 -2.7169 0.4156 0.7376 H 0 0 -1.5350 -0.1615 1.8882 H 0 0 -0.9813 0.5367 -1.0566 H 0 0 -0.7157 1.6252 0.3021 H 0 0 0.9079 -0.0748 1.2821 H 0 0 0.7109 -1.0446 -0.1727 H 0 0 2.7557 0.2001 -0.3594 H 0 0 2.3741 1.3558 -2.3608 H 0 0 1.4161 0.0369 -2.3445 H 0 0 3.0899 3.7543 -0.1763 H 0 0 -0.4268 -3.5718 2.2580 H 0 0 -0.4709 -1.8519 2.3308 H 0 0 -1.4896 -4.5949 0.6657 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 158 > 5.65827 > 15.55653 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2698 -2.4829 1.1072 C 0 0 -1.6523 -1.9727 -0.1161 N 0 0 -2.0923 -0.6307 -0.4451 C 0 0 -0.9719 0.1738 -1.1051 C 0 0 0.1546 0.5496 -0.1349 C 0 0 1.2591 1.3855 -0.7993 C 0 0 3 0 0 0 0.7684 2.6954 -1.2151 N 0 0 2.4085 1.6195 0.1586 C 0 0 2.3353 1.6102 1.3791 O 0 0 3.5576 1.8684 -0.5216 O 0 0 -1.2767 -1.6374 2.1861 N 0 0 -0.9144 -3.7359 1.2265 N 0 0 -1.6235 -2.6154 -0.9042 H 0 0 -2.9145 -0.7226 -1.1647 H 0 0 -2.5085 -0.1005 0.4171 H 0 0 -0.5549 -0.3927 -1.9471 H 0 0 -1.4135 1.0867 -1.5218 H 0 0 -0.2667 1.0920 0.7221 H 0 0 0.6076 -0.3632 0.2712 H 0 0 1.6391 0.8352 -1.6683 H 0 0 1.5286 3.2414 -1.6181 H 0 0 0.4282 3.2164 -0.4080 H 0 0 4.3116 2.0313 0.0844 H 0 0 -1.0073 -1.9676 3.1067 H 0 0 -1.5004 -0.6529 2.1098 H 0 0 -0.6697 -3.9139 2.2067 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 159 > 5.69172 > 15.58998 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1596 -2.4350 0.8132 C 0 0 -1.4376 -1.0857 0.8880 N 0 0 -2.0603 -0.2971 -0.1561 C 0 0 -1.0876 0.0336 -1.2889 C 0 0 -0.1256 1.1949 -0.9973 C 0 0 0.9305 0.9430 0.0848 C 0 0 3 0 0 0 1.7728 -0.2115 -0.2188 N 0 0 1.8099 2.1669 0.2341 C 0 0 1.6658 3.0082 1.1121 O 0 0 2.7450 2.2641 -0.7433 O 0 0 -0.5445 -2.9179 1.9404 N 0 0 -1.4404 -3.1947 -0.2078 N 0 0 -1.2059 -0.5929 1.7458 H 0 0 -2.9178 -0.8487 -0.5591 H 0 0 -2.4604 0.6257 0.2788 H 0 0 -0.5273 -0.8553 -1.5997 H 0 0 -1.6892 0.3319 -2.1576 H 0 0 0.3771 1.4549 -1.9393 H 0 0 -0.7117 2.0833 -0.7262 H 0 0 0.4552 0.7761 1.0558 H 0 0 2.4918 -0.3151 0.4958 H 0 0 2.2581 -0.0663 -1.1031 H 0 0 3.2898 3.0742 -0.6476 H 0 0 -0.2824 -3.8943 2.0213 H 0 0 -0.3293 -2.3137 2.7258 H 0 0 -1.1274 -4.1497 -0.0018 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 160 > 5.69305 > 15.59131 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8224 -2.7996 0.7709 C 0 0 -2.2122 -1.4787 0.6848 N 0 0 -1.3704 -0.2966 0.6772 C 0 0 -0.8106 -0.0532 -0.7236 C 0 0 -0.0260 1.2591 -0.8460 C 0 0 1.2338 1.3499 0.0292 C 0 0 3 0 0 0 2.1895 0.2987 -0.3066 N 0 0 1.9352 2.6809 -0.1608 C 0 0 1.7050 3.4928 -1.0455 O 0 0 2.8758 2.8712 0.8015 O 0 0 -0.4806 -3.0577 0.8882 N 0 0 -2.7049 -3.7637 0.7440 N 0 0 -3.2088 -1.2993 0.5886 H 0 0 -1.9835 0.5615 0.9760 H 0 0 -0.5777 -0.3879 1.4260 H 0 0 -0.1830 -0.8960 -1.0355 H 0 0 -1.6431 -0.0201 -1.4389 H 0 0 0.2471 1.3946 -1.9015 H 0 0 -0.6936 2.0962 -0.6023 H 0 0 0.9479 1.2762 1.0839 H 0 0 3.0323 0.4002 0.2573 H 0 0 2.4765 0.3827 -1.2810 H 0 0 3.3380 3.7297 0.6939 H 0 0 -0.1372 -4.0097 0.9577 H 0 0 0.2173 -2.3235 0.8944 H 0 0 -2.2117 -4.6600 0.8213 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 161 > 5.70606 > 15.60432 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3480 -2.5296 0.9783 C 0 0 -1.7633 -1.2212 1.1144 N 0 0 -2.0648 -0.2496 0.0810 C 0 0 -0.9165 0.7462 -0.0940 C 0 0 0.3258 0.1228 -0.7495 C 0 0 1.4958 1.0964 -0.9750 C 0 0 3 0 0 0 1.0779 2.2607 -1.7531 N 0 0 2.1233 1.5687 0.3237 C 0 0 1.9424 1.0619 1.4226 O 0 0 2.9909 2.5941 0.1207 O 0 0 -1.1687 -3.0181 -0.2899 N 0 0 -1.1352 -3.2755 2.0314 N 0 0 -1.8733 -0.8775 2.0656 H 0 0 -2.3358 -0.7161 -0.8711 H 0 0 -2.9522 0.3076 0.4040 H 0 0 -1.2827 1.5700 -0.7180 H 0 0 -0.6553 1.1765 0.8797 H 0 0 0.6827 -0.7115 -0.1339 H 0 0 0.0338 -0.3061 -1.7171 H 0 0 2.2800 0.5613 -1.5246 H 0 0 1.8939 2.8231 -1.9922 H 0 0 0.6755 1.9537 -2.6377 H 0 0 3.4209 2.8777 0.9556 H 0 0 -0.8679 -3.9752 -0.4402 H 0 0 -1.2784 -2.4465 -1.1184 H 0 0 -0.8359 -4.2052 1.7176 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 162 > 5.70643 > 15.60469 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1494 -2.6386 1.0287 C 0 0 -1.5895 -1.3311 1.0514 N 0 0 -0.7888 -0.1727 0.7005 C 0 0 -0.7723 0.0138 -0.8146 C 0 0 -0.1561 1.3382 -1.2857 C 0 0 1.3659 1.4326 -1.1057 C 0 0 3 0 0 0 1.8931 2.5368 -1.9093 N 0 0 1.8126 1.6854 0.3187 C 0 0 2.7058 1.0623 0.8778 O 0 0 1.1425 2.7112 0.8989 O 0 0 -2.1237 -3.5383 1.3801 N 0 0 0.0599 -3.0078 0.7127 N 0 0 -2.5603 -1.1501 1.2915 H 0 0 -1.2294 0.7090 1.1787 H 0 0 0.2215 -0.2896 1.1021 H 0 0 -0.2511 -0.8255 -1.2915 H 0 0 -1.8058 -0.0238 -1.1845 H 0 0 -0.3853 1.4266 -2.3569 H 0 0 -0.6698 2.1743 -0.7952 H 0 0 1.8301 0.5011 -1.4490 H 0 0 2.9026 2.6063 -1.7877 H 0 0 1.4974 3.4208 -1.5916 H 0 0 1.4520 2.8774 1.8148 H 0 0 -1.9371 -4.5348 1.4060 H 0 0 -3.0600 -3.2356 1.6252 H 0 0 0.1181 -4.0299 0.7774 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 163 > 5.73956 > 15.63782 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3098 -1.6938 1.6313 C 0 0 -1.1856 -1.8131 0.2627 N 0 0 -1.6543 -0.9158 -0.7757 C 0 0 -0.5149 -0.0481 -1.3109 C 0 0 -0.0437 1.0156 -0.3110 C 0 0 1.0094 1.9531 -0.9170 C 0 0 3 0 0 0 1.3572 3.0297 0.0099 N 0 0 2.2958 1.2383 -1.2680 C 0 0 2.7737 1.1973 -2.3941 O 0 0 2.8676 0.6441 -0.1912 O 0 0 -1.9530 -0.5881 2.1239 N 0 0 -0.8279 -2.6122 2.4280 N 0 0 -0.6924 -2.6354 -0.0774 H 0 0 -2.0270 -1.5347 -1.6005 H 0 0 -2.5035 -0.3056 -0.4532 H 0 0 0.3274 -0.6881 -1.6006 H 0 0 -0.8643 0.4524 -2.2225 H 0 0 0.3570 0.5264 0.5848 H 0 0 -0.9110 1.6075 0.0088 H 0 0 0.6169 2.4053 -1.8353 H 0 0 1.6813 2.6325 0.8916 H 0 0 0.5192 3.5632 0.2394 H 0 0 3.7003 0.1831 -0.4284 H 0 0 -2.0722 -0.4586 3.1230 H 0 0 -2.2964 0.1566 1.5302 H 0 0 -1.0229 -2.3385 3.3973 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 164 > 5.77238 > 15.67064 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0670 -2.0274 1.4173 C 0 0 -0.4816 -1.3299 0.3802 N 0 0 -1.1254 -0.8887 -0.8430 C 0 0 -0.1510 -0.1322 -1.7475 C 0 0 -0.0496 1.3833 -1.5026 C 0 0 0.6257 1.8665 -0.2110 C 0 0 3 0 0 0 -0.1904 1.6107 0.9724 N 0 0 1.9903 1.2432 0.0012 C 0 0 2.3219 0.5272 0.9353 O 0 0 2.8387 1.6040 -0.9970 O 0 0 -2.3911 -2.3572 1.2806 N 0 0 -0.3927 -2.3612 2.4858 N 0 0 0.5009 -1.0897 0.4813 H 0 0 -1.9996 -0.2675 -0.6189 H 0 0 -1.4770 -1.7756 -1.3832 H 0 0 0.8441 -0.5921 -1.7250 H 0 0 -0.5129 -0.2512 -2.7778 H 0 0 0.5121 1.8037 -2.3482 H 0 0 -1.0531 1.8234 -1.5738 H 0 0 0.7705 2.9523 -0.2723 H 0 0 0.2335 2.0551 1.7859 H 0 0 -1.1068 2.0416 0.8574 H 0 0 3.7313 1.2163 -0.8735 H 0 0 -2.8748 -2.8688 2.0109 H 0 0 -2.9309 -2.1145 0.4582 H 0 0 0.5698 -2.0206 2.3863 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 165 > 5.82534 > 15.7236 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.5114 -2.3943 1.1988 C 0 0 -1.0669 -1.7611 0.0570 N 0 0 -1.6468 -0.5482 -0.4854 C 0 0 -0.7872 0.0206 -1.6129 C 0 0 0.6491 0.4188 -1.2398 C 0 0 0.7639 1.5724 -0.2328 C 0 0 3 0 0 0 0.5362 1.1498 1.1452 N 0 0 2.1376 2.2061 -0.2950 C 0 0 2.3405 3.3876 -0.5412 O 0 0 3.1267 1.3144 -0.0361 O 0 0 -0.8073 -3.5354 1.4887 N 0 0 -2.4941 -1.9711 1.9431 N 0 0 -0.3259 -2.2023 -0.4803 H 0 0 -2.6409 -0.7819 -0.8839 H 0 0 -1.7896 0.1982 0.3020 H 0 0 -0.7308 -0.7217 -2.4199 H 0 0 -1.2982 0.8948 -2.0349 H 0 0 1.2001 -0.4601 -0.8808 H 0 0 1.1542 0.7151 -2.1695 H 0 0 0.0356 2.3506 -0.4892 H 0 0 0.6597 1.9384 1.7787 H 0 0 1.2222 0.4460 1.4147 H 0 0 4.0133 1.7321 -0.0746 H 0 0 -1.0284 -4.0994 2.3021 H 0 0 -0.0431 -3.8494 0.9009 H 0 0 -2.6164 -2.6229 2.7258 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 166 > 5.83459 > 15.73285 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.0547 -2.7916 1.1466 C 0 0 -1.8880 -2.1466 -0.0618 N 0 0 -0.6767 -1.5615 -0.6044 C 0 0 -0.4487 -0.1682 -0.0198 C 0 0 0.8075 0.4812 -0.6085 C 0 0 1.0420 1.9037 -0.0865 C 0 0 3 0 0 0 1.3233 1.9295 1.3471 N 0 0 2.1984 2.5471 -0.8193 C 0 0 2.0723 3.4263 -1.6616 O 0 0 3.3959 2.0158 -0.4679 O 0 0 -0.9501 -2.9337 1.9467 N 0 0 -3.2245 -3.2502 1.5075 N 0 0 -2.7163 -2.0385 -0.6421 H 0 0 0.1858 -2.2144 -0.4313 H 0 0 -0.7924 -1.4836 -1.6919 H 0 0 -1.3218 0.4631 -0.2278 H 0 0 -0.3614 -0.2330 1.0709 H 0 0 1.6798 -0.1507 -0.3940 H 0 0 0.7181 0.5127 -1.7024 H 0 0 0.1519 2.5162 -0.2714 H 0 0 1.5118 2.8849 1.6475 H 0 0 2.1637 1.3889 1.5475 H 0 0 4.1366 2.4281 -0.9614 H 0 0 -1.0136 -3.4005 2.8450 H 0 0 -0.0405 -2.5696 1.6893 H 0 0 -3.1322 -3.6913 2.4291 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 167 > 5.84716 > 15.74542 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9980 -2.8506 0.7713 C 0 0 -1.2905 -2.1865 -0.2099 N 0 0 -0.1990 -1.2443 -0.0451 C 0 0 -0.7431 0.1515 0.2554 C 0 0 0.3534 1.1809 0.5573 C 0 0 1.3424 1.4408 -0.5895 C 0 0 3 0 0 0 0.6575 1.9468 -1.7753 N 0 0 2.3826 2.4697 -0.1902 C 0 0 2.3412 3.1832 0.8018 O 0 0 3.3996 2.5016 -1.0911 O 0 0 -1.6344 -2.6286 2.0747 N 0 0 -2.9755 -3.6617 0.4622 N 0 0 -1.5768 -2.3503 -1.1721 H 0 0 0.4941 -1.5806 0.7336 H 0 0 0.3695 -1.2265 -0.9811 H 0 0 -1.3651 0.4942 -0.5807 H 0 0 -1.4109 0.1066 1.1248 H 0 0 -0.1345 2.1224 0.8447 H 0 0 0.9115 0.8531 1.4444 H 0 0 1.8724 0.5121 -0.8275 H 0 0 1.3344 2.1473 -2.5102 H 0 0 0.1873 2.8255 -1.5617 H 0 0 4.0826 3.1617 -0.8458 H 0 0 -2.1182 -3.0915 2.8367 H 0 0 -0.8927 -1.9884 2.3322 H 0 0 -3.3648 -4.0492 1.3287 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 168 > 5.85302 > 15.75128 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1764 -1.7711 1.5124 C 0 0 -0.6105 -1.1632 0.4107 N 0 0 -1.3092 -0.6125 -0.7351 C 0 0 -0.3350 -0.0088 -1.7482 C 0 0 0.0245 1.4711 -1.5305 C 0 0 0.9021 1.8348 -0.3241 C 0 0 3 0 0 0 0.1891 1.6983 0.9427 N 0 0 2.1696 1.0074 -0.2552 C 0 0 2.4892 0.2461 0.6467 O 0 0 2.9474 1.2363 -1.3456 O 0 0 -2.5434 -1.8807 1.5340 N 0 0 -0.4349 -2.2206 2.4900 N 0 0 0.4032 -1.0882 0.4007 H 0 0 -1.8544 -1.4270 -1.2263 H 0 0 -2.0441 0.1359 -0.4187 H 0 0 0.5740 -0.6164 -1.8303 H 0 0 -0.8214 -0.0631 -2.7316 H 0 0 0.5490 1.8064 -2.4359 H 0 0 -0.9011 2.0612 -1.4967 H 0 0 1.2046 2.8858 -0.4105 H 0 0 0.7623 2.0641 1.7021 H 0 0 -0.6563 2.2672 0.9241 H 0 0 3.7776 0.7148 -1.3161 H 0 0 -3.0198 -2.3168 2.3162 H 0 0 -3.1270 -1.5405 0.7788 H 0 0 -1.0480 -2.6313 3.2026 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 169 > 5.85911 > 15.75737 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1688 -1.4919 1.7507 C 0 0 -0.6744 -1.0250 0.5503 N 0 0 -1.4352 -0.4333 -0.5340 C 0 0 -0.5290 -0.0253 -1.6968 C 0 0 0.0560 1.3957 -1.6221 C 0 0 1.1254 1.6852 -0.5589 C 0 0 3 0 0 0 0.5716 1.7142 0.7918 N 0 0 2.2649 0.6870 -0.5909 C 0 0 2.5956 -0.0636 0.3159 O 0 0 2.9133 0.7425 -1.7837 O 0 0 -2.5228 -1.3987 1.9489 N 0 0 -0.3748 -1.9998 2.6557 N 0 0 0.3296 -1.0993 0.4098 H 0 0 -2.1471 -1.1825 -0.8999 H 0 0 -2.0121 0.4277 -0.1787 H 0 0 0.2690 -0.7612 -1.8506 H 0 0 -1.1433 -0.0549 -2.6070 H 0 0 0.4986 1.6082 -2.6051 H 0 0 -0.7672 2.1144 -1.5137 H 0 0 1.5560 2.6758 -0.7509 H 0 0 1.2836 2.0297 1.4495 H 0 0 -0.1832 2.3973 0.8391 H 0 0 3.6605 0.1081 -1.8213 H 0 0 -2.9478 -1.7236 2.8107 H 0 0 -3.1477 -1.0100 1.2524 H 0 0 -0.9397 -2.2830 3.4638 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 170 > 5.85927 > 15.75753 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6939 -2.2908 1.2270 C 0 0 -1.5907 -1.0705 0.5920 N 0 0 -1.3217 -0.8063 -0.8080 C 0 0 0.1667 -0.9280 -1.1304 C 0 0 1.1197 -0.0440 -0.3114 C 0 0 0.9692 1.4662 -0.5434 C 0 0 3 0 0 0 -0.1864 2.0156 0.1624 N 0 0 2.2043 2.1935 -0.0459 C 0 0 2.3028 2.8182 1.0005 O 0 0 3.2263 2.0526 -0.9304 O 0 0 -1.5725 -3.4189 0.4573 N 0 0 -1.9031 -2.3610 2.5155 N 0 0 -1.6771 -0.2421 1.1758 H 0 0 -1.9002 -1.4861 -1.4438 H 0 0 -1.6808 0.1973 -1.0567 H 0 0 0.4774 -1.9704 -0.9871 H 0 0 0.3114 -0.7125 -2.1963 H 0 0 1.0275 -0.2774 0.7575 H 0 0 2.1416 -0.3444 -0.5798 H 0 0 0.8531 1.6856 -1.6109 H 0 0 -0.2285 3.0251 0.0295 H 0 0 -0.0936 1.8561 1.1647 H 0 0 4.0377 2.5116 -0.6251 H 0 0 -1.6412 -4.3424 0.8715 H 0 0 -1.4047 -3.3824 -0.5410 H 0 0 -1.9483 -3.3497 2.7854 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 171 > 5.87198 > 15.77024 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1594 -2.5233 0.7738 C 0 0 -1.3810 -1.7891 -0.3731 N 0 0 -1.9441 -0.4573 -0.4904 C 0 0 -0.9051 0.6215 -0.1771 C 0 0 0.2279 0.6640 -1.2149 C 0 0 1.3139 1.7152 -0.9430 C 0 0 3 0 0 0 0.7777 3.0752 -0.9152 N 0 0 2.0715 1.4013 0.3317 C 0 0 2.8182 0.4371 0.4523 O 0 0 1.8151 2.2628 1.3449 O 0 0 -1.5396 -1.9653 1.9673 N 0 0 -0.6099 -3.7081 0.7167 N 0 0 -1.0897 -2.2119 -1.2511 H 0 0 -2.3153 -0.3222 -1.5130 H 0 0 -2.8144 -0.3507 0.1664 H 0 0 -1.4216 1.5880 -0.1591 H 0 0 -0.4892 0.4612 0.8236 H 0 0 0.7059 -0.3224 -1.2665 H 0 0 -0.2060 0.8499 -2.2062 H 0 0 2.0484 1.6797 -1.7565 H 0 0 1.5387 3.7399 -0.7799 H 0 0 0.1562 3.1900 -0.1160 H 0 0 2.3034 2.0223 2.1610 H 0 0 -1.4016 -2.4605 2.8418 H 0 0 -1.9587 -1.0452 2.0296 H 0 0 -0.5365 -4.0803 1.6699 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 172 > 5.96536 > 15.86362 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0727 -2.5185 1.0147 C 0 0 -0.9279 -1.6456 -0.0447 N 0 0 -1.7269 -0.4762 -0.3578 C 0 0 -1.3435 0.7217 0.5099 C 0 0 -0.1485 1.5513 0.0141 C 0 0 1.2200 0.8543 0.0754 C 0 0 3 0 0 0 1.4288 -0.0426 -1.0553 N 0 0 2.3483 1.8720 0.0373 C 0 0 2.2574 3.0055 -0.4160 O 0 0 3.5048 1.3743 0.5498 O 0 0 -2.1102 -2.2944 1.8825 N 0 0 -0.2554 -3.5240 1.1873 N 0 0 -0.1519 -1.8132 -0.6803 H 0 0 -1.6037 -0.2282 -1.4182 H 0 0 -2.7892 -0.7108 -0.2258 H 0 0 -2.2077 1.3985 0.5308 H 0 0 -1.1686 0.4169 1.5484 H 0 0 -0.1098 2.4541 0.6393 H 0 0 -0.3496 1.9114 -1.0039 H 0 0 1.2875 0.3018 1.0198 H 0 0 2.3563 -0.4616 -1.0062 H 0 0 1.3868 0.4769 -1.9311 H 0 0 3.4538 0.4475 0.8672 H 0 0 -2.7472 -1.5131 1.7833 H 0 0 -2.2612 -2.9079 2.6761 H 0 0 0.4422 -3.5130 0.4353 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 173 > 5.9745 > 15.87276 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8692 -2.2586 1.1208 C 0 0 -1.5634 -2.0022 -0.1998 N 0 0 -0.2618 -1.8318 -0.8158 C 0 0 0.0500 -0.3539 -1.0534 C 0 0 0.3175 0.4246 0.2413 C 0 0 0.6705 1.8930 -0.0275 C 0 0 3 0 0 0 0.7655 2.6320 1.2310 N 0 0 1.9884 2.0477 -0.7558 C 0 0 2.1040 2.5471 -1.8672 O 0 0 3.0343 1.5629 -0.0412 O 0 0 -0.8326 -2.3589 2.0122 N 0 0 -3.1117 -2.4018 1.5028 N 0 0 -2.3505 -1.9160 -0.8386 H 0 0 0.5382 -2.3217 -0.2523 H 0 0 -0.2919 -2.3341 -1.7901 H 0 0 0.9328 -0.2960 -1.7011 H 0 0 -0.7775 0.1171 -1.5987 H 0 0 -0.5785 0.3882 0.8730 H 0 0 1.1230 -0.0696 0.7994 H 0 0 -0.1138 2.3552 -0.6380 H 0 0 1.0199 3.6016 1.0469 H 0 0 1.5063 2.2403 1.8113 H 0 0 3.8830 1.6638 -0.5225 H 0 0 -1.0076 -2.5499 2.9930 H 0 0 0.1330 -2.2039 1.7501 H 0 0 -3.1237 -2.5851 2.5122 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 174 > 5.99641 > 15.89467 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.1116 -2.1963 0.6821 C 0 0 -1.8508 -1.4690 -0.4610 N 0 0 -0.6033 -1.3677 -1.1942 C 0 0 0.3600 -0.3811 -0.5309 C 0 0 -0.1646 1.0634 -0.5640 C 0 0 0.8043 2.1153 -0.0045 C 0 0 3 0 0 0 1.1394 1.8693 1.3974 N 0 0 2.0546 2.2179 -0.8551 C 0 0 2.0565 2.6500 -2.0018 O 0 0 3.1694 1.7491 -0.2455 O 0 0 -1.0920 -2.9545 1.1976 N 0 0 -3.2906 -2.1613 1.2457 N 0 0 -2.6136 -0.9061 -0.8297 H 0 0 -0.1339 -2.3529 -1.2900 H 0 0 -0.8229 -1.0346 -2.2153 H 0 0 0.5494 -0.6875 0.5035 H 0 0 1.3174 -0.4340 -1.0619 H 0 0 -0.4080 1.3250 -1.6021 H 0 0 -1.1052 1.1204 -0.0013 H 0 0 0.3192 3.0979 -0.0479 H 0 0 1.7450 2.6143 1.7401 H 0 0 1.6750 1.0068 1.4831 H 0 0 3.9571 1.8106 -0.8269 H 0 0 -1.2276 -3.5100 2.0354 H 0 0 -0.1698 -2.9845 0.7793 H 0 0 -3.2745 -2.7666 2.0739 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 175 > 6.01288 > 15.91114 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.0433 -2.6178 1.1415 C 0 0 -1.8247 -2.0261 -0.0858 N 0 0 -0.6995 -1.2056 -0.4970 C 0 0 -0.8861 0.2299 -0.0102 C 0 0 0.1174 1.2363 -0.5876 C 0 0 1.5581 1.0780 -0.0810 C 0 0 3 0 0 0 2.2450 -0.0390 -0.7255 N 0 0 2.3514 2.3387 -0.3687 C 0 0 3.1645 2.4914 -1.2691 O 0 0 2.0302 3.3146 0.5207 O 0 0 -1.0828 -2.4505 2.1059 N 0 0 -3.1269 -3.3130 1.3685 N 0 0 -2.5481 -2.1496 -0.7900 H 0 0 0.2359 -1.6431 -0.1377 H 0 0 -0.6535 -1.2159 -1.5920 H 0 0 -1.8937 0.5662 -0.2895 H 0 0 -0.8506 0.2667 1.0852 H 0 0 0.0909 1.1992 -1.6849 H 0 0 -0.2444 2.2390 -0.3234 H 0 0 1.5723 0.9079 1.0017 H 0 0 3.2109 -0.0864 -0.4037 H 0 0 2.2797 0.1054 -1.7338 H 0 0 2.5289 4.1418 0.3495 H 0 0 -1.1900 -2.8644 3.0257 H 0 0 -0.2429 -1.9059 1.9500 H 0 0 -3.0938 -3.6639 2.3320 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 176 > 6.07536 > 15.97362 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.1299 -2.4798 1.1633 C 0 0 -1.3976 -2.3344 0.0029 N 0 0 -0.2591 -1.4650 -0.2349 C 0 0 -0.7324 -0.0447 -0.5369 C 0 0 0.3644 0.8989 -1.0468 C 0 0 1.4023 1.3157 0.0051 C 0 0 3 0 0 0 2.3627 0.2497 0.2802 N 0 0 2.1789 2.5245 -0.4826 C 0 0 3.3129 2.5187 -0.9396 O 0 0 1.4314 3.6521 -0.3545 O 0 0 -1.7413 -1.7455 2.2543 N 0 0 -3.1532 -3.2917 1.2144 N 0 0 -1.7005 -2.8774 -0.8020 H 0 0 0.4240 -1.4983 0.6182 H 0 0 0.2927 -1.8563 -1.0973 H 0 0 -1.5142 -0.0930 -1.3069 H 0 0 -1.2097 0.3931 0.3480 H 0 0 0.8609 0.4545 -1.9199 H 0 0 -0.1367 1.7995 -1.4262 H 0 0 0.9124 1.5846 0.9480 H 0 0 3.0642 0.5753 0.9439 H 0 0 2.8615 -0.0016 -0.5724 H 0 0 1.9136 4.4460 -0.6698 H 0 0 -2.2420 -1.8140 3.1338 H 0 0 -0.9578 -1.1039 2.2285 H 0 0 -3.5538 -3.2532 2.1581 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 177 > 6.07564 > 15.9739 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.8690 -2.9515 1.1868 C 0 0 -1.7953 -1.7678 0.4824 N 0 0 -0.5649 -1.0361 0.2388 C 0 0 -0.8506 0.1984 -0.6140 C 0 0 0.3999 0.9404 -1.1021 C 0 0 1.2155 1.6318 0.0000 C 0 0 3 0 0 0 2.0549 0.7057 0.7529 N 0 0 2.1191 2.6957 -0.5862 C 0 0 2.0835 3.8783 -0.2732 O 0 0 2.9863 2.1880 -1.4977 O 0 0 -3.1469 -3.4409 1.2837 N 0 0 -0.8448 -3.5610 1.7142 N 0 0 -2.6560 -1.3661 0.1211 H 0 0 -0.1358 -0.7432 1.2016 H 0 0 0.1505 -1.6876 -0.2753 H 0 0 -1.4239 -0.1072 -1.4994 H 0 0 -1.4969 0.8899 -0.0587 H 0 0 1.0336 0.2502 -1.6749 H 0 0 0.0689 1.7012 -1.8221 H 0 0 0.5320 2.1337 0.6949 H 0 0 2.6014 1.2135 1.4470 H 0 0 2.7213 0.2507 0.1302 H 0 0 3.5708 2.8819 -1.8708 H 0 0 -3.3450 -4.3055 1.7755 H 0 0 -3.9329 -2.9544 0.8666 H 0 0 -1.1747 -4.4142 2.1786 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 178 > 6.08258 > 15.98084 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0530 -2.4397 1.2683 C 0 0 -1.6588 -1.6791 0.2893 N 0 0 -1.2700 -0.3310 -0.0825 C 0 0 -0.0842 -0.3738 -1.0431 C 0 0 0.2612 0.9701 -1.7014 C 0 0 0.8087 2.0830 -0.7963 C 0 0 3 0 0 0 -0.1946 2.6232 0.1169 N 0 0 2.0288 1.6190 -0.0293 C 0 0 3.1306 1.4668 -0.5436 O 0 0 1.7778 1.3318 1.2705 O 0 0 -1.6049 -3.6893 1.3945 N 0 0 -0.0604 -2.0373 2.0110 N 0 0 -2.4128 -2.0943 -0.2509 H 0 0 -2.1244 0.1534 -0.5682 H 0 0 -1.0382 0.2435 0.8188 H 0 0 0.7973 -0.7812 -0.5341 H 0 0 -0.3131 -1.0848 -1.8486 H 0 0 1.0180 0.7645 -2.4709 H 0 0 -0.6194 1.3407 -2.2422 H 0 0 1.1373 2.9165 -1.4297 H 0 0 0.1845 3.4354 0.6023 H 0 0 -0.9976 2.9568 -0.4146 H 0 0 2.5786 1.0060 1.7340 H 0 0 -1.2567 -4.3533 2.0774 H 0 0 -2.3775 -3.9882 0.8096 H 0 0 0.1959 -2.7946 2.6537 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 179 > 6.08773 > 15.98599 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4724 -2.1970 1.2531 C 0 0 -2.0516 -1.4992 0.2136 N 0 0 -1.5439 -1.2729 -1.1258 C 0 0 -0.9429 0.1270 -1.2598 C 0 0 0.3788 0.2912 -0.5004 C 0 0 1.0660 1.6369 -0.7717 C 0 0 3 0 0 0 0.3233 2.7724 -0.2309 N 0 0 2.4478 1.6549 -0.1568 C 0 0 3.4862 1.6936 -0.8038 O 0 0 2.4133 1.6049 1.1983 O 0 0 -0.2458 -2.7697 1.0376 N 0 0 -2.0815 -2.3062 2.4052 N 0 0 -2.9554 -1.0722 0.4030 H 0 0 -0.8351 -2.0438 -1.4433 H 0 0 -2.3933 -1.3458 -1.8153 H 0 0 -0.7670 0.3236 -2.3245 H 0 0 -1.6712 0.8694 -0.9124 H 0 0 0.2038 0.1739 0.5764 H 0 0 1.0617 -0.5181 -0.7902 H 0 0 1.1848 1.7773 -1.8528 H 0 0 0.7934 3.6409 -0.4844 H 0 0 -0.5994 2.8191 -0.6602 H 0 0 3.3140 1.6095 1.5867 H 0 0 0.2183 -3.2951 1.7708 H 0 0 0.2631 -2.6656 0.1685 H 0 0 -1.4901 -2.8580 3.0362 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 180 > 6.19719 > 16.09545 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6772 -2.7240 1.2079 C 0 0 -1.7189 -2.0442 0.0080 N 0 0 -0.7081 -1.1155 -0.4635 C 0 0 -0.9296 0.2613 0.1585 C 0 0 -0.0729 1.3792 -0.4486 C 0 0 1.4296 1.2791 -0.1489 C 0 0 3 0 0 0 2.1104 0.2838 -0.9706 N 0 0 2.1108 2.6110 -0.3814 C 0 0 2.6999 3.2437 0.4849 O 0 0 1.9971 3.0288 -1.6671 O 0 0 -2.7788 -3.5155 1.4140 N 0 0 -0.7051 -2.6428 2.0721 N 0 0 -2.5343 -2.1606 -0.5873 H 0 0 0.2873 -1.5055 -0.2310 H 0 0 -0.7847 -1.0469 -1.5543 H 0 0 -1.9839 0.5410 0.0306 H 0 0 -0.7592 0.2155 1.2412 H 0 0 -0.2480 1.4278 -1.5316 H 0 0 -0.4457 2.3318 -0.0480 H 0 0 1.5726 1.0207 0.9069 H 0 0 3.1075 0.2789 -0.7601 H 0 0 2.0199 0.5224 -1.9572 H 0 0 2.4413 3.8915 -1.8110 H 0 0 -2.8787 -4.0720 2.2559 H 0 0 -3.5268 -3.5694 0.7314 H 0 0 -0.9256 -3.2470 2.8713 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 181 > 6.27425 > 16.17251 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.6076 -2.6032 0.6480 C 0 0 -0.7507 -1.2364 0.5275 N 0 0 -1.5946 -0.5281 -0.4163 C 0 0 -1.4098 0.9875 -0.3084 C 0 0 -0.2258 1.5467 -1.1138 C 0 0 1.1636 1.1145 -0.6327 C 0 0 3 0 0 0 2.1972 1.6868 -1.4972 N 0 0 1.4517 1.5582 0.7851 C 0 0 1.6929 0.7922 1.7087 O 0 0 1.4103 2.9067 0.9236 O 0 0 -1.3341 -3.3876 -0.2111 N 0 0 0.1883 -3.1213 1.5456 N 0 0 -0.2291 -0.6635 1.1857 H 0 0 -2.6399 -0.7682 -0.1901 H 0 0 -1.3891 -0.8585 -1.4406 H 0 0 -1.3422 1.3003 0.7403 H 0 0 -2.3158 1.4588 -0.7114 H 0 0 -0.3515 1.2556 -2.1653 H 0 0 -0.3012 2.6424 -1.0921 H 0 0 1.2607 0.0259 -0.6822 H 0 0 2.1621 2.7047 -1.4574 H 0 0 3.1204 1.4132 -1.1629 H 0 0 1.5958 3.1843 1.8460 H 0 0 -1.2718 -4.3994 -0.1734 H 0 0 -1.9650 -2.9969 -0.9012 H 0 0 0.1481 -4.1434 1.4668 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 182 > 6.32125 > 16.21951 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2580 -2.6121 0.9224 C 0 0 -1.2038 -1.2424 0.7649 N 0 0 -1.7035 -0.4749 -0.3606 C 0 0 -1.4432 1.0208 -0.1768 C 0 0 -0.0698 1.5218 -0.6496 C 0 0 1.1341 1.0422 0.1720 C 0 0 3 0 0 0 1.5366 -0.3135 -0.1961 N 0 0 2.3221 1.9565 -0.0635 C 0 0 3.2817 1.7237 -0.7845 O 0 0 2.1793 3.1101 0.6404 O 0 0 -1.8491 -3.3349 -0.0823 N 0 0 -0.7650 -3.1890 1.9862 N 0 0 -0.7676 -0.7127 1.5150 H 0 0 -1.2591 -0.8265 -1.2982 H 0 0 -2.7869 -0.6297 -0.4264 H 0 0 -2.1935 1.5578 -0.7722 H 0 0 -1.6080 1.3201 0.8657 H 0 0 0.0675 1.2677 -1.7095 H 0 0 -0.1056 2.6194 -0.6224 H 0 0 0.9058 1.0553 1.2438 H 0 0 2.3643 -0.5867 0.3321 H 0 0 1.7938 -0.3484 -1.1816 H 0 0 2.9350 3.7190 0.4981 H 0 0 -1.9198 -4.3453 -0.0268 H 0 0 -2.2379 -2.8970 -0.9093 H 0 0 -0.9074 -4.2016 1.9042 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 183 > 6.44981 > 16.34807 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.8592 -2.6794 0.3225 C 0 0 -1.5996 -1.5754 0.6891 N 0 0 -1.1526 -0.3117 1.2435 C 0 0 -1.2284 0.7973 0.1925 C 0 0 -0.2000 0.6895 -0.9430 C 0 0 1.2527 0.9111 -0.5019 C 0 0 3 0 0 0 2.1632 0.7222 -1.6316 N 0 0 1.4833 2.3070 0.0336 C 0 0 1.8199 2.5520 1.1848 O 0 0 1.2631 3.2656 -0.9001 O 0 0 0.4931 -2.6525 0.5397 N 0 0 -1.4395 -3.7207 -0.2161 N 0 0 -2.6015 -1.6302 0.5197 H 0 0 -1.8409 -0.0530 2.0571 H 0 0 -0.1637 -0.3704 1.7040 H 0 0 -2.2310 0.7952 -0.2549 H 0 0 -1.1200 1.7666 0.6930 H 0 0 -0.2969 -0.2903 -1.4268 H 0 0 -0.4700 1.4312 -1.7068 H 0 0 1.5312 0.1989 0.2800 H 0 0 3.1280 0.7757 -1.3065 H 0 0 2.0447 -0.2157 -2.0129 H 0 0 1.4091 4.1663 -0.5400 H 0 0 1.0757 -3.4423 0.2828 H 0 0 0.9653 -1.8719 0.9770 H 0 0 -0.7231 -4.4279 -0.4138 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 184 > 6.47336 > 16.37162 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4563 -2.8106 1.1517 C 0 0 -1.4406 -1.8102 0.2013 N 0 0 -0.3489 -0.8932 -0.0778 C 0 0 -0.7372 0.0530 -1.2121 C 0 0 0.3925 0.9780 -1.6931 C 0 0 0.9572 1.9930 -0.6833 C 0 0 3 0 0 0 -0.1111 2.6851 0.0347 N 0 0 1.9351 1.3793 0.3023 C 0 0 2.6091 0.3802 0.0867 O 0 0 2.0543 2.1092 1.4402 O 0 0 -0.3270 -2.9663 1.9147 N 0 0 -2.5053 -3.5730 1.3126 N 0 0 -2.2808 -1.6966 -0.3603 H 0 0 -0.1261 -0.3227 0.8289 H 0 0 0.5414 -1.4640 -0.3630 H 0 0 -1.6110 0.6466 -0.9162 H 0 0 -1.0658 -0.5442 -2.0735 H 0 0 -0.0020 1.5427 -2.5490 H 0 0 1.2068 0.3598 -2.0921 H 0 0 1.5357 2.7381 -1.2442 H 0 0 0.2859 3.4379 0.5960 H 0 0 -0.7396 3.1297 -0.6334 H 0 0 2.7151 1.7227 2.0536 H 0 0 0.4920 -2.3812 1.7976 H 0 0 -0.2753 -3.6832 2.6305 H 0 0 -2.3090 -4.2443 2.0631 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 185 > 6.49727 > 16.39553 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.5668 -2.3002 0.9317 C 0 0 -0.6528 -1.3542 -0.0689 N 0 0 -1.6667 -0.3266 -0.2105 C 0 0 -1.3780 0.5821 -1.4056 C 0 0 -0.4363 1.7661 -1.1288 C 0 0 1.0286 1.3933 -0.8610 C 0 0 3 0 0 0 1.8774 2.5641 -1.0872 N 0 0 1.2739 0.9771 0.5752 C 0 0 0.7327 1.4572 1.5610 O 0 0 2.2199 0.0047 0.6377 O 0 0 -1.5397 -2.2801 1.8982 N 0 0 0.4041 -3.1746 0.9516 N 0 0 0.0627 -1.3859 -0.7905 H 0 0 -2.6317 -0.8198 -0.3758 H 0 0 -1.7503 0.2680 0.7057 H 0 0 -1.0042 0.0006 -2.2574 H 0 0 -2.3358 1.0133 -1.7258 H 0 0 -0.4778 2.4047 -2.0225 H 0 0 -0.8447 2.3684 -0.3072 H 0 0 1.3340 0.5912 -1.5418 H 0 0 2.8498 2.3348 -0.8859 H 0 0 1.6150 3.3174 -0.4526 H 0 0 2.3992 -0.2700 1.5621 H 0 0 -1.5314 -2.9482 2.6614 H 0 0 -2.3036 -1.6144 1.8857 H 0 0 0.2823 -3.7792 1.7715 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 186 > 6.55029 > 16.44855 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.9219 -2.9435 1.0217 C 0 0 -1.0969 -2.4387 0.0375 N 0 0 -0.0588 -1.4328 0.1680 C 0 0 -0.6670 -0.0320 0.1181 C 0 0 0.3535 1.0835 0.3743 C 0 0 1.4954 1.1709 -0.6458 C 0 0 3 0 0 0 1.0084 1.4088 -2.0028 N 0 0 2.4433 2.2865 -0.2602 C 0 0 3.5072 2.1092 0.3193 O 0 0 1.9641 3.5148 -0.5778 O 0 0 -1.7533 -2.4662 2.2961 N 0 0 -2.8266 -3.8451 0.7428 N 0 0 -1.2396 -2.7908 -0.9060 H 0 0 0.5211 -1.5858 1.0846 H 0 0 0.6385 -1.5635 -0.6665 H 0 0 -1.1625 0.1222 -0.8484 H 0 0 -1.4565 0.0537 0.8752 H 0 0 -0.1868 2.0394 0.4066 H 0 0 0.7788 0.9516 1.3781 H 0 0 2.0765 0.2426 -0.6507 H 0 0 1.7958 1.5086 -2.6421 H 0 0 0.4906 2.2860 -2.0384 H 0 0 2.5773 4.2286 -0.3008 H 0 0 -2.3298 -2.8033 3.0596 H 0 0 -1.0723 -1.7519 2.5246 H 0 0 -3.3266 -4.0841 1.6062 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 187 > 6.56285 > 16.46111 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2199 -2.0019 1.1849 C 0 0 -0.5975 -1.3250 0.1570 N 0 0 -1.2909 -0.7248 -0.9662 C 0 0 -0.3201 -0.0020 -1.8994 C 0 0 -0.0271 1.4709 -1.5617 C 0 0 0.7430 1.7931 -0.2708 C 0 0 3 0 0 0 -0.0588 1.5269 0.9202 N 0 0 2.0703 1.0624 -0.1868 C 0 0 2.7567 0.7605 -1.1551 O 0 0 2.4705 0.8381 1.0897 O 0 0 -0.3412 -2.4700 2.1286 N 0 0 -2.5067 -2.1887 1.2733 N 0 0 0.4147 -1.2423 0.1788 H 0 0 -1.7822 -1.5273 -1.5289 H 0 0 -2.0742 -0.0420 -0.6187 H 0 0 0.6141 -0.5662 -2.0002 H 0 0 -0.7761 -0.0003 -2.8988 H 0 0 0.5502 1.8800 -2.4025 H 0 0 -0.9748 2.0262 -1.5623 H 0 0 0.9827 2.8637 -0.2766 H 0 0 0.4295 1.8701 1.7465 H 0 0 -0.9336 2.0473 0.8694 H 0 0 3.3453 0.3957 1.1253 H 0 0 -0.6637 -2.9856 2.9402 H 0 0 0.6573 -2.3136 2.0454 H 0 0 -2.7027 -2.7182 2.1298 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 188 > 6.64003 > 16.53829 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.6134 -1.8855 1.1834 C 0 0 -1.1828 -0.7382 0.6710 N 0 0 -1.6158 -0.5538 -0.6999 C 0 0 -0.4376 -0.2569 -1.6256 C 0 0 0.0058 1.2143 -1.7156 C 0 0 0.5745 1.8938 -0.4593 C 0 0 3 0 0 0 -0.4689 2.1645 0.5270 N 0 0 1.7062 1.1020 0.1691 C 0 0 2.5157 0.4349 -0.4632 O 0 0 1.7852 1.2624 1.5134 O 0 0 -0.2506 -1.7603 2.5005 N 0 0 -0.4277 -2.9856 0.5100 N 0 0 -1.2704 0.0709 1.2797 H 0 0 -2.1283 -1.4620 -1.0384 H 0 0 -2.3547 0.2537 -0.7476 H 0 0 0.4193 -0.8944 -1.3809 H 0 0 -0.7429 -0.5477 -2.6398 H 0 0 0.7770 1.2647 -2.4968 H 0 0 -0.8336 1.8107 -2.0981 H 0 0 1.0032 2.8587 -0.7573 H 0 0 -0.0843 2.7238 1.2875 H 0 0 -1.2045 2.7281 0.1028 H 0 0 2.5407 0.7671 1.8958 H 0 0 0.1804 -2.5277 3.0042 H 0 0 -0.3977 -0.8959 3.0099 H 0 0 0.0112 -3.6777 1.1271 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 189 > 6.66604 > 16.5643 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4226 -2.7989 1.1111 C 0 0 -1.3063 -1.8751 0.0926 N 0 0 -0.6619 -0.5751 0.1670 C 0 0 -0.7676 0.1394 -1.1793 C 0 0 -0.3065 1.6035 -1.1623 C 0 0 1.2059 1.7960 -0.9793 C 0 0 3 0 0 0 1.5815 3.1601 -1.3546 N 0 0 1.6954 1.5904 0.4389 C 0 0 2.6763 0.9203 0.7352 O 0 0 0.9524 2.2676 1.3485 O 0 0 -0.8774 -2.4643 2.3245 N 0 0 -2.0271 -3.9417 0.9206 N 0 0 -1.7074 -2.1298 -0.8066 H 0 0 0.3883 -0.7190 0.4351 H 0 0 -1.1437 0.0278 0.9446 H 0 0 -0.2060 -0.4179 -1.9397 H 0 0 -1.8160 0.1250 -1.5060 H 0 0 -0.8741 2.1543 -0.4021 H 0 0 -0.5975 2.0341 -2.1305 H 0 0 1.7419 1.0965 -1.6307 H 0 0 1.1164 3.8316 -0.7449 H 0 0 2.5839 3.2939 -1.2282 H 0 0 1.2889 2.1414 2.2612 H 0 0 -0.9287 -3.1002 3.1132 H 0 0 -0.4051 -1.5818 2.4826 H 0 0 -2.0021 -4.4744 1.7971 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 190 > 6.87848 > 16.77674 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0035 -1.8298 1.4430 C 0 0 -0.2252 -1.4406 0.3720 N 0 0 -0.6522 -1.1109 -0.9740 C 0 0 -1.2703 0.2846 -1.0530 C 0 0 -0.2902 1.4340 -1.3441 C 0 0 0.7627 1.7902 -0.2833 C 0 0 3 0 0 0 0.1802 1.9126 1.0517 N 0 0 1.9434 0.8408 -0.2264 C 0 0 2.3746 0.2887 0.7764 O 0 0 2.5222 0.7113 -1.4480 O 0 0 -2.3553 -1.9354 1.2389 N 0 0 -0.4642 -2.0891 2.6051 N 0 0 0.7768 -1.3870 0.5344 H 0 0 0.2030 -1.1878 -1.6546 H 0 0 -1.3757 -1.8593 -1.3173 H 0 0 -1.9837 0.2728 -1.8882 H 0 0 -1.8643 0.5121 -0.1608 H 0 0 0.2012 1.2344 -2.3046 H 0 0 -0.9029 2.3315 -1.5097 H 0 0 1.1833 2.7708 -0.5407 H 0 0 0.8946 2.2144 1.7134 H 0 0 -0.1431 1.0025 1.3766 H 0 0 3.3018 0.1166 -1.4203 H 0 0 -2.9757 -2.2185 1.9899 H 0 0 -2.7890 -1.7281 0.3471 H 0 0 -1.2084 -2.3592 3.2575 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 191 > 6.88062 > 16.77888 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1214 -1.8909 1.0949 C 0 0 -0.1452 -1.5399 0.1850 N 0 0 -0.3573 -1.3194 -1.2314 C 0 0 -1.0009 0.0372 -1.5144 C 0 0 -0.0400 1.2367 -1.5977 C 0 0 0.6639 1.7099 -0.3150 C 0 0 3 0 0 0 -0.2624 1.8104 0.8108 N 0 0 1.8745 0.8740 0.0545 C 0 0 2.5677 0.2601 -0.7465 O 0 0 2.1666 0.9335 1.3782 O 0 0 -0.6385 -2.0231 2.3722 N 0 0 -2.3767 -2.0804 0.8005 N 0 0 0.8130 -1.4667 0.5137 H 0 0 -1.0021 -2.1160 -1.6212 H 0 0 0.5957 -1.4088 -1.7637 H 0 0 -1.8111 0.2469 -0.8070 H 0 0 -1.4818 -0.0378 -2.4992 H 0 0 0.7070 1.0329 -2.3756 H 0 0 -0.6328 2.0828 -1.9731 H 0 0 1.0593 2.7151 -0.5095 H 0 0 -0.5802 0.8820 1.0847 H 0 0 0.2226 2.1951 1.6207 H 0 0 2.9705 0.4160 1.5975 H 0 0 -1.2470 -2.2773 3.1426 H 0 0 0.3402 -1.8670 2.5867 H 0 0 -2.8808 -2.3295 1.6584 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 192 > 6.90446 > 16.80272 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3505 -2.3808 1.1588 C 0 0 -1.0002 -2.0459 -0.1332 N 0 0 -0.2133 -0.9112 -0.5816 C 0 0 -1.0863 0.3381 -0.6654 C 0 0 -0.3970 1.5628 -1.2882 C 0 0 0.8225 2.1412 -0.5484 C 0 0 3 0 0 0 0.5741 2.2561 0.8873 N 0 0 2.1001 1.3597 -0.7950 C 0 0 2.3252 0.6866 -1.7926 O 0 0 3.0233 1.5497 0.1815 O 0 0 -0.8953 -1.5724 2.1687 N 0 0 -2.0867 -3.4329 1.4039 N 0 0 -1.3516 -2.6470 -0.8746 H 0 0 0.1820 -1.1449 -1.5766 H 0 0 0.6486 -0.7665 0.0759 H 0 0 -1.4771 0.5948 0.3263 H 0 0 -1.9705 0.1085 -1.2755 H 0 0 -0.1245 1.3244 -2.3241 H 0 0 -1.1553 2.3553 -1.3527 H 0 0 1.0122 3.1457 -0.9479 H 0 0 -0.2614 2.8183 1.0456 H 0 0 1.3431 2.7594 1.3283 H 0 0 3.8570 1.0682 -0.0068 H 0 0 -0.3378 -0.7445 1.9951 H 0 0 -1.1204 -1.7718 3.1375 H 0 0 -2.2292 -3.5028 2.4174 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 193 > 6.91318 > 16.81144 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.7101 -2.1787 0.7870 C 0 0 -1.4365 -1.5286 -0.1906 N 0 0 -2.2649 -0.3468 -0.0670 C 0 0 -1.6669 0.8485 -0.8106 C 0 0 -0.4459 1.4801 -0.1273 C 0 0 0.9105 0.8463 -0.4704 C 0 0 3 0 0 0 1.2829 1.0483 -1.8708 N 0 0 1.9994 1.4709 0.3805 C 0 0 2.8255 2.2936 0.0121 O 0 0 1.9377 0.9939 1.6518 O 0 0 -0.6461 -1.6030 2.0292 N 0 0 -0.0925 -3.3046 0.5394 N 0 0 -1.4415 -1.9515 -1.1158 H 0 0 -3.2331 -0.5806 -0.5262 H 0 0 -2.4888 -0.0881 0.9722 H 0 0 -1.4492 0.5820 -1.8502 H 0 0 -2.4483 1.6189 -0.8518 H 0 0 -0.5996 1.4812 0.9594 H 0 0 -0.4116 2.5417 -0.4112 H 0 0 0.9230 -0.2286 -0.2771 H 0 0 0.6250 0.5638 -2.4788 H 0 0 1.2104 2.0369 -2.1093 H 0 0 2.6318 1.3876 2.2222 H 0 0 -1.0350 -0.6913 2.2348 H 0 0 -0.1244 -2.0501 2.7757 H 0 0 -0.2598 -3.5630 -0.4391 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 194 > 7.0983 > 16.99656 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.6370 -2.2054 1.1311 C 0 0 -1.3258 -1.3385 0.1038 N 0 0 -0.0454 -1.2048 -0.5647 C 0 0 -0.0610 -0.0608 -1.5781 C 0 0 -0.3660 1.3496 -1.0401 C 0 0 0.6156 1.9687 -0.0303 C 0 0 3 0 0 0 0.5888 1.2717 1.2528 N 0 0 2.0366 2.0305 -0.5602 C 0 0 2.3325 2.1312 -1.7442 O 0 0 2.9659 2.0468 0.4282 O 0 0 -0.6377 -3.0309 1.5794 N 0 0 -2.8362 -2.2336 1.6499 N 0 0 -2.0802 -0.7516 -0.2426 H 0 0 0.7606 -1.0604 0.1603 H 0 0 0.1717 -2.1371 -1.0996 H 0 0 0.9012 -0.0516 -2.1028 H 0 0 -0.8154 -0.2891 -2.3430 H 0 0 -0.4129 2.0177 -1.9114 H 0 0 -1.3763 1.3643 -0.6118 H 0 0 0.3091 3.0072 0.1465 H 0 0 1.1455 1.7862 1.9344 H 0 0 -0.3636 1.2566 1.6155 H 0 0 3.8764 2.1231 0.0713 H 0 0 -0.8034 -3.6896 2.3328 H 0 0 0.2911 -3.0287 1.1744 H 0 0 -2.8541 -2.9415 2.3922 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 195 > 7.13749 > 17.03575 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.3816 -2.0063 1.1445 C 0 0 -1.7067 -1.6182 -0.1380 N 0 0 -1.8910 -0.2838 -0.6760 C 0 0 -0.7696 0.0624 -1.6566 C 0 0 0.6287 0.2305 -1.0442 C 0 0 0.9023 1.6171 -0.4430 C 0 0 3 0 0 0 0.1421 1.8508 0.7809 N 0 0 2.3758 1.7557 -0.1088 C 0 0 2.8731 1.6895 1.0063 O 0 0 3.1020 1.9604 -1.2389 O 0 0 -1.2288 -1.0328 2.0961 N 0 0 -1.2260 -3.2717 1.4374 N 0 0 -1.8182 -2.3662 -0.8188 H 0 0 -2.8363 -0.2864 -1.2321 H 0 0 -2.0098 0.4801 0.0938 H 0 0 -0.7128 -0.7374 -2.4073 H 0 0 -1.0394 0.9744 -2.2028 H 0 0 0.8324 -0.5576 -0.3089 H 0 0 1.3534 0.0625 -1.8526 H 0 0 0.6415 2.4052 -1.1588 H 0 0 0.3681 2.7693 1.1604 H 0 0 0.4096 1.1705 1.4911 H 0 0 4.0597 2.0476 -1.0453 H 0 0 -0.9884 -1.2742 3.0517 H 0 0 -1.3535 -0.0476 1.9014 H 0 0 -0.9895 -3.3497 2.4326 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 196 > 7.14089 > 17.03915 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4682 -1.9798 1.0696 C 0 0 -1.7893 -1.4494 -0.1620 N 0 0 -1.9579 -0.0626 -0.5513 C 0 0 -0.9073 0.3361 -1.5889 C 0 0 0.5488 0.3465 -1.1004 C 0 0 0.9588 1.6071 -0.3249 C 0 0 3 0 0 0 0.3395 1.6723 0.9951 N 0 0 2.4638 1.6298 -0.1330 C 0 0 3.0650 1.3614 0.8974 O 0 0 3.0846 1.9882 -1.2875 O 0 0 -1.2824 -1.1187 2.1187 N 0 0 -1.3468 -3.2732 1.2246 N 0 0 -1.9261 -2.1185 -0.9164 H 0 0 -2.9466 0.0280 -1.0169 H 0 0 -1.9697 0.6279 0.2930 H 0 0 -0.9727 -0.3677 -2.4296 H 0 0 -1.1614 1.3223 -1.9961 H 0 0 0.7710 -0.5555 -0.5166 H 0 0 1.1849 0.2742 -1.9932 H 0 0 0.6735 2.5095 -0.8777 H 0 0 0.6658 2.4997 1.4927 H 0 0 0.6216 0.8671 1.5527 H 0 0 4.0601 2.0047 -1.1861 H 0 0 -1.3659 -0.1141 2.0301 H 0 0 -1.0453 -1.4687 3.0409 H 0 0 -1.1070 -3.4636 2.2037 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 197 > 7.14134 > 17.0396 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.8049 -1.7166 1.4217 C 0 0 -1.0076 -0.6562 0.5609 N 0 0 -1.1799 -0.7597 -0.8741 C 0 0 -1.1875 0.6155 -1.5425 C 0 0 0.1955 1.1821 -1.9107 C 0 0 1.1175 1.6659 -0.7789 C 0 0 3 0 0 0 0.4484 2.5903 0.1344 N 0 0 1.7801 0.5364 -0.0139 C 0 0 2.1293 -0.5244 -0.5172 O 0 0 2.0182 0.8394 1.2861 O 0 0 -0.6660 -1.3163 2.7273 N 0 0 -0.7403 -2.9733 1.0850 N 0 0 -1.1094 0.2678 0.9696 H 0 0 -2.1427 -1.2478 -1.0648 H 0 0 -0.4004 -1.3894 -1.3166 H 0 0 -1.7340 0.5056 -2.4892 H 0 0 -1.7607 1.3390 -0.9515 H 0 0 0.0167 2.0402 -2.5738 H 0 0 0.7256 0.4421 -2.5241 H 0 0 1.9480 2.2160 -1.2396 H 0 0 -0.3069 2.1173 0.6260 H 0 0 0.0104 3.3402 -0.3994 H 0 0 2.4715 0.1062 1.7542 H 0 0 -0.7089 -0.3381 2.9907 H 0 0 -0.5103 -1.9917 3.4676 H 0 0 -0.8687 -3.0693 0.0738 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 198 > 7.16595 > 17.06421 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.4866 -2.4524 1.1274 C 0 0 -1.1591 -1.6241 0.0737 N 0 0 -1.6943 -0.3024 -0.1937 C 0 0 -1.0093 0.3407 -1.3994 C 0 0 0.5031 0.5826 -1.2772 C 0 0 0.9163 1.5834 -0.1884 C 0 0 3 0 0 0 0.9183 1.0001 1.1493 N 0 0 2.3058 2.1224 -0.4546 C 0 0 2.5649 3.3070 -0.6199 O 0 0 3.2409 1.1399 -0.4841 O 0 0 -2.4099 -1.9858 2.0280 N 0 0 -0.9369 -3.6311 1.2552 N 0 0 -0.4943 -1.9881 -0.6040 H 0 0 -2.7652 -0.3921 -0.4103 H 0 0 -1.5978 0.3407 0.6861 H 0 0 -1.1785 -0.2936 -2.2794 H 0 0 -1.5028 1.2974 -1.6110 H 0 0 1.0260 -0.3723 -1.1384 H 0 0 0.8490 0.9610 -2.2491 H 0 0 0.2289 2.4373 -0.2005 H 0 0 1.2345 1.6883 1.8311 H 0 0 1.5748 0.2217 1.1917 H 0 0 4.1388 1.4961 -0.6546 H 0 0 -2.6921 -2.5469 2.8245 H 0 0 -2.8526 -1.0794 1.9316 H 0 0 -1.3161 -4.0785 2.0970 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 199 > 7.23047 > 17.12873 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.1794 -2.0495 1.2169 C 0 0 -0.4978 -1.3880 0.2165 N 0 0 -1.1059 -0.9100 -1.0102 C 0 0 -0.0991 -0.1483 -1.8707 C 0 0 0.0252 1.3598 -1.5923 C 0 0 0.6310 1.8204 -0.2576 C 0 0 3 0 0 0 -0.2971 1.6432 0.8570 N 0 0 1.9678 1.1622 0.0264 C 0 0 2.8461 1.0117 -0.8147 O 0 0 2.1238 0.7893 1.3196 O 0 0 -0.3747 -2.4054 2.2693 N 0 0 -2.4548 -2.3159 1.1896 N 0 0 0.5057 -1.2656 0.3186 H 0 0 -1.4595 -1.7809 -1.5744 H 0 0 -1.9786 -0.2844 -0.7925 H 0 0 0.8865 -0.6269 -1.8340 H 0 0 -0.4348 -0.2387 -2.9127 H 0 0 0.6488 1.7767 -2.3957 H 0 0 -0.9611 1.8259 -1.7203 H 0 0 0.8309 2.8966 -0.3289 H 0 0 0.1156 2.0206 1.7093 H 0 0 -0.4513 0.6528 1.0322 H 0 0 3.0027 0.3842 1.4793 H 0 0 -0.7463 -2.8966 3.0750 H 0 0 0.6153 -2.1859 2.2762 H 0 0 -2.7049 -2.8101 2.0530 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 200 > 7.379 > 17.27726 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -2.1536 -2.8423 1.0950 C 0 0 -1.7410 -1.9110 0.1641 N 0 0 -0.5733 -1.0506 0.2522 C 0 0 -0.4649 -0.1862 -1.0033 C 0 0 0.8355 0.6197 -1.1128 C 0 0 0.9941 1.7400 -0.0749 C 0 0 3 0 0 0 1.4039 1.2476 1.2363 N 0 0 2.0267 2.7494 -0.5295 C 0 0 1.7942 3.9366 -0.7149 O 0 0 3.2497 2.1894 -0.7061 O 0 0 -1.3870 -2.9805 2.2241 N 0 0 -3.2297 -3.5583 0.9029 N 0 0 -2.3159 -1.8080 -0.6685 H 0 0 -0.6696 -0.4168 1.1386 H 0 0 0.3276 -1.6654 0.3559 H 0 0 -0.5306 -0.8346 -1.8872 H 0 0 -1.3256 0.4921 -1.0606 H 0 0 1.6936 -0.0646 -1.0750 H 0 0 0.8603 1.0663 -2.1162 H 0 0 0.0425 2.2740 0.0308 H 0 0 1.5305 2.0281 1.8793 H 0 0 2.3044 0.7753 1.1676 H 0 0 3.9141 2.8491 -0.9987 H 0 0 -1.6366 -3.6477 2.9462 H 0 0 -0.5524 -2.4285 2.3843 H 0 0 -3.3550 -4.1822 1.7076 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 201 > 7.40315 > 17.30141 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2554 -2.4988 1.0591 C 0 0 -1.7873 -1.6210 0.1367 N 0 0 -1.3540 -0.2680 -0.1641 C 0 0 -0.1539 -0.2953 -1.1078 C 0 0 0.2461 1.0719 -1.6817 C 0 0 0.8205 2.1094 -0.7064 C 0 0 3 0 0 0 -0.1749 2.6333 0.2246 N 0 0 2.0113 1.5573 0.0481 C 0 0 3.1186 1.4085 -0.4550 O 0 0 1.7252 1.1870 1.3195 O 0 0 -0.2011 -2.0591 1.8179 N 0 0 -1.7453 -3.7024 1.2010 N 0 0 -2.5626 -1.9610 -0.4271 H 0 0 -2.1860 0.2565 -0.6477 H 0 0 -1.1381 0.2691 0.7630 H 0 0 0.7070 -0.7615 -0.6149 H 0 0 -0.3945 -0.9498 -1.9567 H 0 0 1.0051 0.8853 -2.4538 H 0 0 -0.6141 1.5048 -2.2091 H 0 0 1.1883 2.9653 -1.2862 H 0 0 0.2268 3.4018 0.7605 H 0 0 -0.9579 3.0264 -0.2960 H 0 0 2.5070 0.8077 1.7744 H 0 0 0.2283 -2.6613 2.5121 H 0 0 0.1981 -1.1339 1.7127 H 0 0 -1.2133 -4.1874 1.9320 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 202 > 7.6105 > 17.50876 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.7230 -2.6374 0.9974 C 0 0 -0.8621 -1.6071 1.3161 N 0 0 -0.7184 -0.3225 0.6544 C 0 0 0.1911 -0.4533 -0.5653 C 0 0 0.2330 0.7861 -1.4715 C 0 0 0.8851 2.0568 -0.9082 C 0 0 3 0 0 0 0.1089 2.6715 0.1651 N 0 0 2.3043 1.7915 -0.4527 C 0 0 3.2386 1.6156 -1.2259 O 0 0 2.4387 1.7118 0.8928 O 0 0 -2.5703 -2.4494 -0.0643 N 0 0 -1.7269 -3.7475 1.6878 N 0 0 -0.2292 -1.7630 2.0970 H 0 0 -1.6974 0.0884 0.3856 H 0 0 -0.2728 0.3682 1.3766 H 0 0 1.2042 -0.7234 -0.2432 H 0 0 -0.1532 -1.2939 -1.1817 H 0 0 0.7858 0.5019 -2.3774 H 0 0 -0.7867 1.0182 -1.8063 H 0 0 0.9510 2.7998 -1.7129 H 0 0 0.5194 3.5705 0.4144 H 0 0 -0.8350 2.8697 -0.1645 H 0 0 3.3623 1.5134 1.1567 H 0 0 -3.2262 -3.1717 -0.3420 H 0 0 -2.5632 -1.6052 -0.6242 H 0 0 -2.4340 -4.3761 1.2914 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 203 > 7.88418 > 17.78244 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.0692 -1.9971 1.2950 C 0 0 -0.6469 -1.2013 0.2501 N 0 0 -1.4808 -0.4041 -0.6300 C 0 0 -0.6406 0.3497 -1.6617 C 0 0 -0.1344 1.7398 -1.2361 C 0 0 0.9068 1.8332 -0.1091 C 0 0 3 0 0 0 0.3368 1.4766 1.1872 N 0 0 2.1437 0.9995 -0.3876 C 0 0 2.5831 0.7644 -1.5063 O 0 0 2.7734 0.5954 0.7438 O 0 0 -2.4192 -2.0576 1.5300 N 0 0 -0.2136 -2.6616 2.0256 N 0 0 0.3547 -1.1627 0.0806 H 0 0 -2.1565 -1.0811 -1.1659 H 0 0 -2.0985 0.2944 -0.0547 H 0 0 0.1909 -0.2712 -2.0142 H 0 0 -1.2811 0.5147 -2.5388 H 0 0 0.3032 2.2051 -2.1303 H 0 0 -1.0002 2.3644 -0.9774 H 0 0 1.2471 2.8743 -0.0468 H 0 0 1.0141 1.6684 1.9244 H 0 0 -0.4710 2.0669 1.3816 H 0 0 3.5880 0.0859 0.5460 H 0 0 -2.7930 -2.6238 2.2840 H 0 0 -3.0913 -1.5507 0.9660 H 0 0 -0.7315 -3.1841 2.7407 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 204 > 8.03957 > 17.93783 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -0.5866 -2.3105 0.9364 C 0 0 -0.6507 -0.9396 1.0801 N 0 0 -1.6130 -0.0205 0.5039 C 0 0 -1.3482 0.2363 -0.9793 C 0 0 -0.3646 1.3742 -1.2986 C 0 0 1.1033 1.0860 -0.9505 C 0 0 3 0 0 0 1.9839 1.9768 -1.7092 N 0 0 1.4654 1.3092 0.5027 C 0 0 2.2148 0.5793 1.1395 O 0 0 0.9192 2.4390 1.0138 O 0 0 -1.5509 -2.9135 0.1704 N 0 0 0.3588 -3.0024 1.5163 N 0 0 0.0514 -0.5130 1.6787 H 0 0 -2.6228 -0.4256 0.6369 H 0 0 -1.5920 0.9224 1.0616 H 0 0 -1.0259 -0.6777 -1.4916 H 0 0 -2.3072 0.5183 -1.4341 H 0 0 -0.4406 1.5426 -2.3822 H 0 0 -0.7164 2.3007 -0.8289 H 0 0 1.3413 0.0476 -1.2084 H 0 0 2.9559 1.7084 -1.5572 H 0 0 1.8138 1.8585 -2.7073 H 0 0 1.1836 2.5822 1.9475 H 0 0 -1.5538 -3.9184 0.0316 H 0 0 -2.2886 -2.3909 -0.2867 H 0 0 0.2258 -3.9934 1.2867 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 205 > 8.24636 > 18.14462 > BEST > 206 > MMFF $$$$ APBD24 SciTegic09011323123D 26 25 0 0 1 0 999 V2000 -1.2600 -2.1193 1.1316 C 0 0 -1.7062 -1.6629 -0.0906 N 0 0 -1.9857 -0.3057 -0.5196 C 0 0 -0.9697 0.1484 -1.5685 C 0 0 0.4688 0.3401 -1.0668 C 0 0 0.7289 1.6833 -0.3693 C 0 0 3 0 0 0 0.1129 1.7813 0.9484 N 0 0 2.2168 1.9119 -0.2087 C 0 0 2.8457 2.7843 -0.7930 O 0 0 2.7849 1.0253 0.6467 O 0 0 -1.0596 -1.2036 2.1306 N 0 0 -1.0377 -3.3939 1.3250 N 0 0 -1.8491 -2.3695 -0.8087 H 0 0 -2.0615 0.4025 0.3070 H 0 0 -2.9764 -0.3119 -0.9900 H 0 0 -1.3215 1.0800 -2.0280 H 0 0 -0.9479 -0.5995 -2.3724 H 0 0 0.7706 -0.4982 -0.4273 H 0 0 1.1285 0.2870 -1.9441 H 0 0 0.3409 2.4975 -0.9927 H 0 0 0.3305 2.6837 1.3689 H 0 0 0.5021 1.0712 1.5674 H 0 0 3.7501 1.1743 0.7383 H 0 0 -1.2272 -0.2128 2.0113 H 0 0 -0.7314 -1.4964 3.0448 H 0 0 -0.7149 -3.5263 2.2897 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 2 0 2 13 1 0 3 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 10 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 M END > APBD24 > 27 > 206 > 8.93609 > 18.83435 > BEST > 206 > MMFF $$$$ APBD25 SciTegic09011323123D 11 10 0 0 0 0 999 V2000 -1.8481 0.2343 0.8815 O 0 0 -0.8402 0.4964 -0.0868 C 0 0 0.3785 -0.3703 0.1932 C 0 0 1.4279 -0.1113 -0.7814 N 0 0 -2.0848 -0.7062 0.8103 H 0 0 -0.5889 1.5605 -0.0283 H 0 0 -1.2560 0.2975 -1.0804 H 0 0 0.0989 -1.4292 0.1618 H 0 0 0.7493 -0.1773 1.2063 H 0 0 1.7116 0.8664 -0.7301 H 0 0 2.2530 -0.6608 -0.5449 H 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 10 1 0 4 11 1 0 M END > APBD25 > 28 > 1 > 0 > -2.56321 > BEST > 3 > MMFF $$$$ APBD25 SciTegic09011323123D 11 10 0 0 0 0 999 V2000 -1.4909 0.7299 0.7125 O 0 0 -1.0250 -0.2835 -0.1693 C 0 0 0.4372 -0.6071 0.1064 C 0 0 1.2908 0.5161 -0.2675 N 0 0 -1.3718 0.4052 1.6212 H 0 0 -1.6452 -1.1731 -0.0185 H 0 0 -1.1736 0.0580 -1.1990 H 0 0 0.7356 -1.4862 -0.4734 H 0 0 0.5855 -0.8274 1.1689 H 0 0 1.0283 1.3393 0.2731 H 0 0 2.2561 0.3048 -0.0183 H 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 10 1 0 4 11 1 0 M END > APBD25 > 28 > 2 > 0.68706 > -1.87615 > BEST > 3 > MMFF $$$$ APBD25 SciTegic09011323123D 11 10 0 0 0 0 999 V2000 -1.7488 -0.1556 0.3390 O 0 0 -0.7031 0.8056 0.4027 C 0 0 0.6587 0.1236 0.4011 C 0 0 0.9155 -0.5164 -0.8852 N 0 0 -1.6509 -0.7468 1.1048 H 0 0 -0.8111 1.4916 -0.4438 H 0 0 -0.8344 1.3859 1.3219 H 0 0 0.7012 -0.6399 1.1847 H 0 0 1.4423 0.8627 0.5972 H 0 0 1.8535 -0.9148 -0.8829 H 0 0 0.9042 0.1841 -1.6255 H 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 6 1 0 2 7 1 0 3 4 1 0 3 8 1 0 3 9 1 0 4 10 1 0 4 11 1 0 M END > APBD25 > 28 > 3 > 0.76553 > -1.79768 > BEST > 3 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6618 -2.4616 0.0008 O 0 0 2.2099 -1.1137 -0.0122 C 0 0 0.6871 -1.1074 -0.0289 C 0 0 0.1933 0.2665 -0.0520 N 0 0 -1.2663 0.3030 -0.0600 C 0 0 -1.7515 1.7465 -0.0752 C 0 0 -3.1731 1.7512 -0.0921 O 0 0 3.6339 -2.4361 0.0097 H 0 0 2.5976 -0.6108 0.8802 H 0 0 2.6157 -0.6212 -0.9023 H 0 0 0.3358 -1.6600 -0.9090 H 0 0 0.3136 -1.6444 0.8520 H 0 0 0.5449 0.7714 0.7613 H 0 0 -1.6619 -0.2176 -0.9408 H 0 0 -1.6769 -0.2072 0.8203 H 0 0 -1.4149 2.2862 0.8164 H 0 0 -1.3931 2.2732 -0.9661 H 0 0 -3.4548 2.6819 -0.1030 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 1 > 0 > -1.48101 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6882 -2.1792 0.2000 O 0 0 2.0208 -0.9277 0.3034 C 0 0 0.6157 -1.0445 -0.2748 C 0 0 -0.0849 0.2299 -0.1435 N 0 0 -1.4371 0.1506 -0.6998 C 0 0 -2.1404 1.4960 -0.5565 C 0 0 -2.4108 1.7745 0.8112 O 0 0 2.7335 -2.4096 -0.7437 H 0 0 1.9882 -0.6525 1.3627 H 0 0 2.6144 -0.1758 -0.2276 H 0 0 0.6801 -1.3497 -1.3266 H 0 0 0.0762 -1.8399 0.2538 H 0 0 0.4400 0.9614 -0.6225 H 0 0 -1.3925 -0.1185 -1.7612 H 0 0 -2.0094 -0.6160 -0.1646 H 0 0 -1.5490 2.3167 -0.9764 H 0 0 -3.0997 1.4709 -1.0828 H 0 0 -1.5603 1.7613 1.2826 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 2 > 0.91577 > -0.56524 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6835 -2.2550 -0.1782 O 0 0 2.0056 -1.0327 -0.4399 C 0 0 0.6570 -1.0300 0.2698 C 0 0 -0.0484 0.2195 -0.0034 N 0 0 -1.3560 0.2426 0.6554 C 0 0 -2.0643 1.5652 0.3818 C 0 0 -2.5023 1.6335 -0.9686 O 0 0 2.8114 -2.3188 0.7837 H 0 0 1.8806 -0.9456 -1.5243 H 0 0 2.6401 -0.2067 -0.1011 H 0 0 0.0707 -1.8941 -0.0665 H 0 0 0.8171 -1.1553 1.3476 H 0 0 -0.1680 0.3295 -1.0096 H 0 0 -1.2239 0.1331 1.7377 H 0 0 -1.9724 -0.5869 0.2895 H 0 0 -2.9526 1.6442 1.0164 H 0 0 -1.4240 2.4281 0.5950 H 0 0 -1.7113 1.6354 -1.5334 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 3 > 1.09998 > -0.38103 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.5583 -2.2171 0.8215 O 0 0 2.1431 -1.2011 0.0170 C 0 0 1.0913 -0.5575 -0.8802 C 0 0 0.1476 0.2159 -0.0706 N 0 0 -0.8716 0.8514 -0.9082 C 0 0 -1.8315 1.6581 -0.0403 C 0 0 -2.6212 0.7939 0.7664 O 0 0 0.8482 -1.8020 1.3405 H 0 0 2.6325 -0.4692 0.6685 H 0 0 2.9164 -1.6727 -0.5974 H 0 0 0.5515 -1.3410 -1.4244 H 0 0 1.5902 0.0963 -1.6044 H 0 0 0.6520 0.9290 0.4557 H 0 0 -1.4332 0.0817 -1.4499 H 0 0 -0.3981 1.5208 -1.6352 H 0 0 -2.5148 2.2300 -0.6760 H 0 0 -1.3045 2.3665 0.6078 H 0 0 -2.0101 0.2630 1.3054 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 4 > 1.46844 > -0.01257 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.5612 1.4336 0.6124 O 0 0 2.4312 0.2794 -0.2071 C 0 0 1.2500 -0.5598 0.2669 C 0 0 -0.0074 0.1403 -0.0035 N 0 0 -1.1594 -0.6508 0.4340 C 0 0 -2.4520 0.0931 0.1189 C 0 0 -2.6560 0.1271 -1.2874 O 0 0 3.3292 1.9315 0.2840 H 0 0 2.3128 0.5922 -1.2500 H 0 0 3.3554 -0.3015 -0.1220 H 0 0 1.3436 -0.7425 1.3437 H 0 0 1.2636 -1.5226 -0.2565 H 0 0 -0.0858 0.3328 -1.0020 H 0 0 -1.1021 -0.8209 1.5149 H 0 0 -1.1616 -1.6209 -0.0768 H 0 0 -2.4305 1.1187 0.5026 H 0 0 -3.3005 -0.4300 0.5717 H 0 0 -3.4917 0.5993 -1.4428 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 5 > 1.4745 > -0.00651 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.4751 -2.2893 0.5520 O 0 0 2.0729 -1.1322 -0.0185 C 0 0 1.0642 -0.3643 -0.8671 C 0 0 0.0205 0.2079 -0.0142 N 0 0 -0.9542 0.9629 -0.8042 C 0 0 -2.0214 1.5545 0.1104 C 0 0 -2.8343 0.5254 0.6595 O 0 0 1.1394 -2.8364 -0.1783 H 0 0 2.9159 -1.4583 -0.6365 H 0 0 2.4724 -0.5131 0.7915 H 0 0 1.5873 0.4327 -1.4077 H 0 0 0.6096 -1.0438 -1.5970 H 0 0 0.4447 0.8200 0.6826 H 0 0 -1.4306 0.2968 -1.5327 H 0 0 -0.4540 1.7757 -1.3428 H 0 0 -1.5854 2.1380 0.9285 H 0 0 -2.6750 2.2188 -0.4636 H 0 0 -2.2462 -0.0822 1.1400 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 6 > 1.66685 > 0.18584 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.6825 -2.1238 -0.9646 O 0 0 2.1580 -1.2019 0.0076 C 0 0 1.0038 -0.6701 0.8504 C 0 0 0.1375 0.1823 0.0336 N 0 0 -0.9745 0.7171 0.8220 C 0 0 -1.8511 1.6130 -0.0474 C 0 0 -2.5207 0.8507 -1.0433 O 0 0 1.0265 -1.6565 -1.5096 H 0 0 2.8689 -1.7351 0.6465 H 0 0 2.7015 -0.3980 -0.5005 H 0 0 0.4237 -1.5132 1.2430 H 0 0 1.4098 -0.0980 1.6923 H 0 0 0.6823 0.9514 -0.3559 H 0 0 -1.5761 -0.1103 1.2157 H 0 0 -0.5907 1.3038 1.6644 H 0 0 -2.6111 2.1080 0.5660 H 0 0 -1.2634 2.3922 -0.5440 H 0 0 -3.0508 0.1745 -0.5881 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 7 > 1.66686 > 0.18585 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6126 -1.1153 -0.6610 O 0 0 1.5622 -1.9100 -0.1256 C 0 0 0.6571 -1.0742 0.7735 C 0 0 -0.0809 -0.0980 -0.0302 N 0 0 -0.9432 0.7363 0.8091 C 0 0 -1.6880 1.7525 -0.0509 C 0 0 -2.6247 1.1038 -0.9013 O 0 0 3.1091 -0.7427 0.0875 H 0 0 1.0038 -2.3526 -0.9572 H 0 0 2.0145 -2.7267 0.4464 H 0 0 -0.0463 -1.7401 1.2858 H 0 0 1.2632 -0.5564 1.5260 H 0 0 0.5771 0.4913 -0.5399 H 0 0 -1.6669 0.1028 1.3346 H 0 0 -0.3411 1.2718 1.5519 H 0 0 -2.2389 2.4536 0.5847 H 0 0 -1.0004 2.3350 -0.6729 H 0 0 -3.2362 0.6022 -0.3356 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 8 > 1.79514 > 0.31413 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.4330 -2.3427 -0.3456 O 0 0 1.5786 -1.2296 -0.5827 C 0 0 1.1765 -0.6021 0.7478 C 0 0 0.4226 0.6418 0.5976 N 0 0 -0.9256 0.4251 0.0770 C 0 0 -1.6951 1.7417 0.0641 C 0 0 -3.0101 1.5246 -0.4324 O 0 0 1.9370 -2.9821 0.1937 H 0 0 0.7133 -1.5839 -1.1506 H 0 0 2.1283 -0.5143 -1.2028 H 0 0 0.6272 -1.3253 1.3635 H 0 0 2.0913 -0.3805 1.3116 H 0 0 0.3562 1.0952 1.5091 H 0 0 -0.8959 0.0258 -0.9429 H 0 0 -1.4722 -0.3028 0.6892 H 0 0 -1.2052 2.4876 -0.5711 H 0 0 -1.7841 2.1567 1.0735 H 0 0 -2.9278 1.1769 -1.3368 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 9 > 1.87747 > 0.39646 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.6559 -2.1806 0.4896 O 0 0 2.1664 -1.0909 -0.2819 C 0 0 0.6675 -0.9310 -0.0544 C 0 0 0.1580 0.1648 -0.8723 N 0 0 -1.2882 0.3339 -0.7586 C 0 0 -1.7250 0.9806 0.5522 C 0 0 -3.1342 1.1773 0.5417 O 0 0 2.4790 -1.9803 1.4246 H 0 0 2.3841 -1.3019 -1.3341 H 0 0 2.7167 -0.1891 0.0075 H 0 0 0.4852 -0.7545 1.0118 H 0 0 0.1665 -1.8726 -0.3101 H 0 0 0.6300 1.0333 -0.6226 H 0 0 -1.8118 -0.6185 -0.9092 H 0 0 -1.6189 0.9708 -1.5883 H 0 0 -1.2438 1.9532 0.6995 H 0 0 -1.4888 0.3474 1.4120 H 0 0 -3.3426 1.7651 -0.2044 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 10 > 2.16599 > 0.68498 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.2906 -1.6486 -0.9346 O 0 0 1.8192 -1.6856 0.4063 C 0 0 0.4363 -1.0481 0.5057 C 0 0 0.5313 0.3942 0.2639 N 0 0 -0.7418 1.0855 0.4632 C 0 0 -1.7722 0.7801 -0.6189 C 0 0 -2.9315 1.5797 -0.4138 O 0 0 2.3034 -0.7163 -1.2109 H 0 0 1.7652 -2.7367 0.7070 H 0 0 2.5497 -1.1892 1.0541 H 0 0 -0.2196 -1.5117 -0.2383 H 0 0 0.0297 -1.2374 1.5055 H 0 0 1.2212 0.7906 0.9025 H 0 0 -1.1566 0.8747 1.4569 H 0 0 -0.5456 2.1650 0.4569 H 0 0 -1.3794 0.9948 -1.6183 H 0 0 -2.0887 -0.2663 -0.5913 H 0 0 -2.6593 2.5113 -0.4739 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 11 > 2.49349 > 1.01248 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.7542 -2.1047 0.8762 O 0 0 1.4698 -1.8197 -0.4872 C 0 0 1.5684 -0.3202 -0.7525 C 0 0 0.6033 0.4745 0.0131 N 0 0 -0.7681 0.3133 -0.4658 C 0 0 -1.6961 1.2564 0.2925 C 0 0 -3.0275 1.1067 -0.1846 O 0 0 1.1151 -1.6073 1.4146 H 0 0 2.2115 -2.3488 -1.0941 H 0 0 0.4877 -2.2304 -0.7387 H 0 0 2.5684 0.0141 -0.4511 H 0 0 1.4705 -0.1155 -1.8248 H 0 0 0.8637 1.4585 -0.0580 H 0 0 -0.8385 0.5284 -1.5391 H 0 0 -1.1195 -0.7143 -0.3227 H 0 0 -1.6894 1.0483 1.3679 H 0 0 -1.4041 2.3013 0.1441 H 0 0 -3.2913 0.1833 -0.0319 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 12 > 2.54947 > 1.06846 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.3283 -1.3144 -1.3563 O 0 0 2.0135 -1.5682 0.0064 C 0 0 0.6018 -1.0763 0.3110 C 0 0 0.5560 0.3877 0.2583 N 0 0 -0.7422 0.9276 0.6605 C 0 0 -1.8473 0.6680 -0.3580 C 0 0 -3.0414 1.3227 0.0555 O 0 0 3.2269 -1.6530 -1.5093 H 0 0 2.7589 -1.0799 0.6432 H 0 0 2.0716 -2.6491 0.1713 H 0 0 0.3129 -1.4263 1.3084 H 0 0 -0.0868 -1.5009 -0.4269 H 0 0 1.2721 0.7621 0.8812 H 0 0 -0.6345 2.0127 0.7824 H 0 0 -1.0378 0.5553 1.6493 H 0 0 -2.0737 -0.3983 -0.4452 H 0 0 -1.5751 1.0445 -1.3497 H 0 0 -2.8534 2.2758 0.0979 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 13 > 2.55 > 1.06899 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.1711 -1.7343 0.9875 O 0 0 1.9647 -1.5813 -0.4110 C 0 0 0.5944 -0.9717 -0.6915 C 0 0 0.5658 0.4157 -0.2277 N 0 0 -0.6999 1.0852 -0.5151 C 0 0 -1.8426 0.6469 0.3954 C 0 0 -2.9959 1.4357 0.1266 O 0 0 1.4595 -2.3025 1.3285 H 0 0 2.7710 -0.9600 -0.8147 H 0 0 2.0408 -2.5707 -0.8737 H 0 0 0.4077 -1.0070 -1.7706 H 0 0 -0.1745 -1.5619 -0.1821 H 0 0 0.7584 0.4488 0.7730 H 0 0 -0.9796 0.9641 -1.5691 H 0 0 -0.5491 2.1641 -0.3863 H 0 0 -1.5810 0.7884 1.4490 H 0 0 -2.1086 -0.4037 0.2458 H 0 0 -3.2344 1.2965 -0.8059 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 14 > 2.81851 > 1.3375 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.3532 -2.2394 -0.3384 O 0 0 1.3208 -1.2972 -0.6050 C 0 0 1.1080 -0.4122 0.6191 C 0 0 0.1489 0.6679 0.4003 N 0 0 -1.2362 0.1975 0.3594 C 0 0 -2.1900 1.3828 0.2444 C 0 0 -2.1188 1.9639 -1.0507 O 0 0 2.0685 -2.7783 0.4193 H 0 0 1.6290 -0.7019 -1.4705 H 0 0 0.4171 -1.8521 -0.8740 H 0 0 0.8262 -1.0195 1.4884 H 0 0 2.0700 0.0393 0.8917 H 0 0 0.3752 1.1584 -0.4640 H 0 0 -1.3877 -0.4716 -0.4943 H 0 0 -1.4681 -0.3479 1.2810 H 0 0 -3.2195 1.0413 0.3920 H 0 0 -1.9833 2.1534 0.9949 H 0 0 -1.2234 2.3255 -1.1605 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 15 > 2.87405 > 1.39304 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.2880 -2.4362 0.0077 O 0 0 2.0053 -1.2208 -0.1645 C 0 0 1.0510 -0.0793 -0.5040 C 0 0 0.2124 0.2329 0.6567 N 0 0 -0.6505 1.3977 0.4367 C 0 0 -1.8005 1.1349 -0.5307 C 0 0 -2.6529 0.1277 -0.0026 O 0 0 0.6349 -2.2890 0.7130 H 0 0 2.5848 -1.0180 0.7426 H 0 0 2.7121 -1.3698 -0.9868 H 0 0 1.6381 0.7995 -0.7931 H 0 0 0.4263 -0.3830 -1.3500 H 0 0 0.8164 0.4225 1.4569 H 0 0 -0.0578 2.2558 0.0992 H 0 0 -1.0785 1.6662 1.4100 H 0 0 -1.4504 0.8254 -1.5195 H 0 0 -2.3925 2.0483 -0.6510 H 0 0 -3.3771 0.0040 -0.6396 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 16 > 3.21435 > 1.73334 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.0799 -2.2455 -0.6531 O 0 0 1.9125 -0.9254 -0.1511 C 0 0 0.4287 -0.6351 0.0502 C 0 0 0.2523 0.7166 0.5746 N 0 0 -1.1317 1.0115 0.9610 C 0 0 -2.0883 1.1304 -0.2236 C 0 0 -2.5555 -0.1448 -0.6406 O 0 0 1.6103 -2.2973 -1.5030 H 0 0 2.4598 -0.8567 0.7948 H 0 0 2.3664 -0.2259 -0.8613 H 0 0 -0.0824 -0.7527 -0.9114 H 0 0 0.0077 -1.3833 0.7331 H 0 0 0.8485 0.8348 1.3941 H 0 0 -1.4888 0.2724 1.6875 H 0 0 -1.1122 1.9824 1.4696 H 0 0 -2.9639 1.7229 0.0627 H 0 0 -1.6174 1.6297 -1.0768 H 0 0 -2.9911 -0.5620 0.1221 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 17 > 3.34051 > 1.8595 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.0722 -2.2840 0.1382 O 0 0 2.0773 -0.9569 -0.3718 C 0 0 1.0514 -0.0974 0.3604 C 0 0 -0.3011 -0.5428 0.0226 N 0 0 -1.3412 0.2024 0.7351 C 0 0 -1.5860 1.5994 0.1728 C 0 0 -2.0601 1.5021 -1.1636 O 0 0 1.1707 -2.6321 0.0291 H 0 0 3.0810 -0.5490 -0.2164 H 0 0 1.8920 -0.9896 -1.4508 H 0 0 1.1984 0.9478 0.0705 H 0 0 1.2101 -0.1902 1.4409 H 0 0 -0.4503 -0.4648 -0.9830 H 0 0 -1.1101 0.2573 1.8051 H 0 0 -2.2671 -0.3772 0.6411 H 0 0 -2.3538 2.1048 0.7677 H 0 0 -0.6821 2.2152 0.1868 H 0 0 -2.2192 2.4089 -1.4766 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 18 > 3.35286 > 1.87185 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.8322 -2.6122 -0.4537 O 0 0 1.7728 -1.6203 -0.0640 C 0 0 1.0389 -0.4041 0.4907 C 0 0 0.3303 0.2825 -0.5901 N 0 0 -0.3675 1.4879 -0.1389 C 0 0 -1.6654 1.1966 0.6104 C 0 0 -2.5907 0.5202 -0.2308 O 0 0 1.3402 -3.3708 -0.7885 H 0 0 2.4165 -2.0497 0.7106 H 0 0 2.3945 -1.3574 -0.9266 H 0 0 1.7714 0.2738 0.9427 H 0 0 0.3359 -0.7307 1.2642 H 0 0 -0.3330 -0.3566 -1.0277 H 0 0 -0.6058 2.0712 -1.0359 H 0 0 0.2946 2.1100 0.4742 H 0 0 -2.1289 2.1338 0.9357 H 0 0 -1.4982 0.5853 1.5017 H 0 0 -2.7448 1.0824 -1.0091 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 19 > 3.45108 > 1.97007 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.9521 -2.3210 -0.5491 O 0 0 1.9004 -1.3835 -0.0604 C 0 0 1.2914 -0.5539 1.0672 C 0 0 0.4951 0.5858 0.6069 N 0 0 -0.7979 0.2061 0.0501 C 0 0 -1.6106 1.4582 -0.2601 C 0 0 -2.8841 1.0892 -0.7743 O 0 0 1.3905 -2.8313 -1.2511 H 0 0 2.2491 -0.7558 -0.8872 H 0 0 2.7555 -1.9492 0.3243 H 0 0 0.6994 -1.1822 1.7429 H 0 0 2.1134 -0.1363 1.6600 H 0 0 1.0231 1.1257 -0.0781 H 0 0 -1.3607 -0.4176 0.7552 H 0 0 -0.6811 -0.3768 -0.8700 H 0 0 -1.7751 2.0540 0.6438 H 0 0 -1.1100 2.0908 -1.0010 H 0 0 -2.7345 0.5769 -1.5871 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 20 > 3.48699 > 2.00598 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.0072 -2.4413 -0.4503 O 0 0 1.6520 -1.4470 0.3350 C 0 0 1.6050 -0.0902 -0.3629 C 0 0 0.2454 0.4009 -0.6065 N 0 0 -0.4388 0.8119 0.6226 C 0 0 -1.7900 1.4371 0.2851 C 0 0 -2.6763 0.4641 -0.2527 O 0 0 1.4481 -2.4627 -1.3167 H 0 0 1.1786 -1.4224 1.3205 H 0 0 2.6925 -1.7562 0.4803 H 0 0 2.1843 0.6480 0.2036 H 0 0 2.0880 -0.1916 -1.3421 H 0 0 0.2969 1.2007 -1.2379 H 0 0 -0.6014 -0.0551 1.2708 H 0 0 0.1658 1.5488 1.1632 H 0 0 -2.2508 1.8504 1.1884 H 0 0 -1.6877 2.2515 -0.4397 H 0 0 -2.7688 -0.2448 0.4064 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 21 > 3.56623 > 2.08522 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.1266 -1.9986 0.2312 O 0 0 1.6355 -1.2069 -0.8424 C 0 0 0.2323 -0.7063 -0.5138 C 0 0 0.2945 0.2789 0.5683 N 0 0 -1.0263 0.6706 1.0716 C 0 0 -1.8376 1.5055 0.0832 C 0 0 -2.5175 0.6814 -0.8532 O 0 0 3.0141 -2.3042 -0.0228 H 0 0 1.6045 -1.8341 -1.7392 H 0 0 2.3277 -0.3771 -1.0215 H 0 0 -0.3939 -1.5548 -0.2148 H 0 0 -0.1888 -0.2496 -1.4145 H 0 0 0.8323 -0.1154 1.3407 H 0 0 -1.5860 -0.2139 1.3973 H 0 0 -0.8500 1.2875 1.9604 H 0 0 -1.2065 2.2137 -0.4636 H 0 0 -2.5954 2.0860 0.6201 H 0 0 -3.0905 0.0771 -0.3512 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 22 > 3.83643 > 2.35542 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.2904 -2.0230 0.8722 O 0 0 1.9455 -0.8488 0.4141 C 0 0 1.3026 -0.3551 -0.8791 C 0 0 0.1288 0.4987 -0.6665 N 0 0 -1.0279 -0.2291 -0.1399 C 0 0 -2.2544 0.6801 -0.1175 C 0 0 -2.0888 1.7282 0.8289 O 0 0 1.7396 -2.3005 1.6888 H 0 0 1.9174 -0.0866 1.2001 H 0 0 2.9925 -1.1085 0.2255 H 0 0 1.0490 -1.1929 -1.5392 H 0 0 2.0424 0.2603 -1.4040 H 0 0 -0.1265 0.9253 -1.5576 H 0 0 -1.2464 -1.0999 -0.7680 H 0 0 -0.8226 -0.5685 0.8803 H 0 0 -3.1435 0.1073 0.1660 H 0 0 -2.4440 1.1261 -1.0994 H 0 0 -1.9381 1.3179 1.6975 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 23 > 3.96183 > 2.48082 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.1282 -2.2044 0.7959 O 0 0 2.0951 -1.3454 0.2116 C 0 0 1.4725 -0.4651 -0.8694 C 0 0 0.6020 0.5767 -0.3216 N 0 0 -0.8142 0.2422 -0.4215 C 0 0 -1.6558 1.3510 0.1997 C 0 0 -3.0352 1.0188 0.1030 O 0 0 0.5317 -1.6502 1.3267 H 0 0 2.8665 -1.9800 -0.2366 H 0 0 2.5731 -0.7538 0.9999 H 0 0 0.9446 -1.0803 -1.6078 H 0 0 2.2862 0.0420 -1.4000 H 0 0 0.8529 0.7816 0.6445 H 0 0 -1.0435 -0.7044 0.0804 H 0 0 -1.1048 0.1193 -1.4720 H 0 0 -1.4955 2.3093 -0.3060 H 0 0 -1.4170 1.4795 1.2605 H 0 0 -3.2487 0.9270 -0.8413 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 24 > 4.34995 > 2.86894 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.6577 -2.4231 0.0455 O 0 0 1.2614 -1.1337 0.4984 C 0 0 0.8912 -0.2853 -0.7125 C 0 0 0.6135 1.1125 -0.3946 N 0 0 -0.5458 1.3480 0.4701 C 0 0 -1.8883 1.0184 -0.1775 C 0 0 -2.1715 -0.3668 -0.0446 O 0 0 1.8930 -2.9419 0.8336 H 0 0 0.4144 -1.2612 1.1786 H 0 0 2.0985 -0.6900 1.0474 H 0 0 1.7369 -0.3061 -1.4119 H 0 0 0.0645 -0.7457 -1.2653 H 0 0 0.4888 1.6300 -1.2649 H 0 0 -0.4312 0.8274 1.4266 H 0 0 -0.5397 2.4199 0.7006 H 0 0 -2.6849 1.5686 0.3345 H 0 0 -1.9091 1.2934 -1.2373 H 0 0 -3.0373 -0.5225 -0.4587 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 25 > 4.8165 > 3.33549 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.4251 -2.1019 -0.5796 O 0 0 1.6210 -1.3430 -0.4754 C 0 0 1.4193 -0.1668 0.4766 C 0 0 0.8195 1.0160 -0.1464 N 0 0 -0.5706 0.8713 -0.5693 C 0 0 -1.5446 0.6304 0.5781 C 0 0 -2.8704 0.6625 0.0626 O 0 0 0.6080 -2.8419 -1.1833 H 0 0 2.3981 -2.0046 -0.0782 H 0 0 1.9298 -1.0130 -1.4729 H 0 0 2.4070 0.1467 0.8347 H 0 0 0.8530 -0.4703 1.3633 H 0 0 1.3826 1.2881 -0.9524 H 0 0 -0.6810 0.0956 -1.3356 H 0 0 -0.8640 1.8013 -1.0729 H 0 0 -1.3880 -0.3464 1.0446 H 0 0 -1.4534 1.4108 1.3407 H 0 0 -3.4712 0.5130 0.8124 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 26 > 4.81659 > 3.33558 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.4611 -2.0668 -0.7452 O 0 0 1.5638 -1.5234 -0.0337 C 0 0 1.5810 -0.0029 -0.1665 C 0 0 0.7494 0.6922 0.8200 N 0 0 -0.6864 0.4457 0.7187 C 0 0 -1.3219 0.9863 -0.5582 C 0 0 -2.7340 0.8236 -0.4934 O 0 0 0.5008 -3.0326 -0.6395 H 0 0 2.4764 -1.9387 -0.4743 H 0 0 1.5140 -1.8411 1.0132 H 0 0 2.6097 0.3316 0.0122 H 0 0 1.3193 0.3065 -1.1841 H 0 0 0.9195 1.6951 0.7422 H 0 0 -1.1687 0.9340 1.5751 H 0 0 -0.9224 -0.6162 0.8487 H 0 0 -1.1152 2.0547 -0.6772 H 0 0 -0.9629 0.4648 -1.4503 H 0 0 -2.9146 -0.1277 -0.4029 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 27 > 4.94139 > 3.46038 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.4445 -1.8649 0.1964 O 0 0 1.4599 -1.6173 -0.7989 C 0 0 0.1624 -1.1318 -0.1604 C 0 0 0.3542 0.1996 0.4141 N 0 0 -0.8660 0.7402 1.0157 C 0 0 -1.5661 1.7595 0.1203 C 0 0 -2.1767 1.1303 -0.9958 O 0 0 2.5732 -1.0359 0.6882 H 0 0 1.2831 -2.5592 -1.3277 H 0 0 1.8578 -0.8967 -1.5216 H 0 0 -0.6229 -1.1166 -0.9226 H 0 0 -0.1312 -1.8304 0.6316 H 0 0 0.7226 0.8402 -0.2873 H 0 0 -0.5702 1.2505 1.9391 H 0 0 -1.5599 -0.0595 1.3010 H 0 0 -0.8796 2.5353 -0.2359 H 0 0 -2.3591 2.2574 0.6877 H 0 0 -1.4638 0.8254 -1.5820 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 28 > 4.95302 > 3.47201 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.4689 -2.5252 0.0443 O 0 0 1.2196 -1.1810 0.4400 C 0 0 0.7578 -0.3710 -0.7668 C 0 0 0.6357 1.0609 -0.5082 N 0 0 -0.3737 1.4422 0.4831 C 0 0 -1.8132 1.1901 0.0418 C 0 0 -2.1791 -0.1569 0.3041 O 0 0 0.6362 -2.8857 -0.3054 H 0 0 0.4708 -1.1990 1.2372 H 0 0 2.1507 -0.7770 0.8500 H 0 0 1.4981 -0.5039 -1.5662 H 0 0 -0.1695 -0.7865 -1.1771 H 0 0 0.4349 1.5386 -1.3869 H 0 0 -0.2551 2.5212 0.6374 H 0 0 -0.1694 0.9693 1.4493 H 0 0 -1.9579 1.4051 -1.0222 H 0 0 -2.4886 1.8332 0.6158 H 0 0 -3.1021 -0.2633 0.0175 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 29 > 4.96061 > 3.4796 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.5409 -2.4816 -0.1855 O 0 0 1.3070 -1.1084 -0.4776 C 0 0 0.7220 -0.4181 0.7500 C 0 0 0.5986 1.0304 0.6134 N 0 0 -0.3217 1.4928 -0.4288 C 0 0 -1.7912 1.1891 -0.1482 C 0 0 -2.1085 -0.1315 -0.5633 O 0 0 0.6858 -2.8794 0.0514 H 0 0 0.6359 -1.0582 -1.3400 H 0 0 2.2653 -0.6604 -0.7594 H 0 0 -0.2315 -0.8786 1.0323 H 0 0 1.3880 -0.6178 1.5992 H 0 0 0.3091 1.4225 1.5095 H 0 0 -0.2078 2.5823 -0.4726 H 0 0 -0.0215 1.1125 -1.4108 H 0 0 -2.0370 1.3053 0.9126 H 0 0 -2.4218 1.8760 -0.7226 H 0 0 -3.0524 -0.2709 -0.3758 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 30 > 4.96066 > 3.47965 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.2241 -1.9586 -0.8131 O 0 0 1.3698 -0.8437 -0.5844 C 0 0 0.9613 -0.8061 0.8836 C 0 0 0.2151 0.3937 1.2668 N 0 0 -1.1084 0.4773 0.6506 C 0 0 -1.1288 1.5077 -0.4719 C 0 0 -2.4429 1.6030 -1.0087 O 0 0 1.7275 -2.7607 -0.5772 H 0 0 1.9214 0.0602 -0.8617 H 0 0 0.5054 -0.9405 -1.2481 H 0 0 0.4009 -1.7126 1.1455 H 0 0 1.8723 -0.8470 1.4938 H 0 0 0.0984 0.3757 2.2806 H 0 0 -1.8310 0.7944 1.4138 H 0 0 -1.4781 -0.4952 0.3022 H 0 0 -0.8496 2.4981 -0.0976 H 0 0 -0.4464 1.2493 -1.2865 H 0 0 -2.6791 0.7278 -1.3605 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 31 > 5.01547 > 3.53446 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.3222 -1.9300 -0.9732 O 0 0 1.4289 -0.8809 -0.6175 C 0 0 0.7325 -1.2259 0.6938 C 0 0 -0.0903 -0.1432 1.2356 N 0 0 -1.2676 0.1550 0.4211 C 0 0 -1.0875 1.4580 -0.3483 C 0 0 -2.2542 1.7243 -1.1176 O 0 0 1.7951 -2.7411 -1.0730 H 0 0 2.0168 0.0373 -0.5198 H 0 0 0.7173 -0.7519 -1.4383 H 0 0 0.1423 -2.1443 0.5811 H 0 0 1.5023 -1.4702 1.4365 H 0 0 -0.4042 -0.4269 2.1645 H 0 0 -1.5397 -0.6658 -0.2543 H 0 0 -2.1331 0.2687 1.0866 H 0 0 -0.9228 2.3026 0.3294 H 0 0 -0.2412 1.4083 -1.0387 H 0 0 -3.0017 1.7980 -0.5000 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 32 > 5.04324 > 3.56223 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.2548 -1.7273 -1.0878 O 0 0 1.6847 -0.6229 -0.3957 C 0 0 0.5458 -1.1081 0.4931 C 0 0 -0.0591 0.0018 1.2285 N 0 0 -1.3682 0.3995 0.7080 C 0 0 -1.3217 1.0241 -0.6817 C 0 0 -2.6107 1.5202 -1.0248 O 0 0 2.5875 -2.3513 -0.4204 H 0 0 1.3385 0.0933 -1.1457 H 0 0 2.4735 -0.1421 0.1930 H 0 0 0.9592 -1.8224 1.2169 H 0 0 -0.1853 -1.6867 -0.0852 H 0 0 -0.1854 -0.2855 2.1998 H 0 0 -2.0657 -0.4476 0.7212 H 0 0 -1.7981 1.1348 1.3998 H 0 0 -0.6230 1.8663 -0.7102 H 0 0 -1.0250 0.3006 -1.4468 H 0 0 -3.2259 0.7672 -1.0137 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 33 > 5.04328 > 3.56227 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.7321 -1.9007 0.9466 O 0 0 2.0937 -1.3415 -0.3063 C 0 0 0.8644 -0.9939 -1.1400 C 0 0 0.1936 0.2136 -0.6494 N 0 0 -0.9510 -0.0942 0.2145 C 0 0 -1.6051 1.2001 0.6860 C 0 0 -2.2342 1.8489 -0.4112 O 0 0 1.4223 -1.1719 1.5100 H 0 0 2.7385 -0.4712 -0.1407 H 0 0 2.6880 -2.0935 -0.8357 H 0 0 0.1746 -1.8438 -1.2015 H 0 0 1.2064 -0.7861 -2.1609 H 0 0 -0.1492 0.7482 -1.4484 H 0 0 -0.6312 -0.6640 1.0914 H 0 0 -1.6843 -0.6898 -0.3421 H 0 0 -0.8733 1.8813 1.1334 H 0 0 -2.3738 0.9761 1.4328 H 0 0 -2.6452 2.6595 -0.0656 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 34 > 5.04749 > 3.56648 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.9649 -2.1634 -0.6123 O 0 0 1.8746 -1.1141 -0.3203 C 0 0 1.3500 -0.2130 0.7931 C 0 0 0.2647 0.6530 0.3234 N 0 0 -1.0584 0.1341 0.6849 C 0 0 -2.1448 1.0591 0.1444 C 0 0 -2.1844 1.0131 -1.2761 O 0 0 0.2197 -1.7727 -1.0988 H 0 0 2.8121 -1.5792 0.0019 H 0 0 2.0845 -0.5539 -1.2382 H 0 0 2.1752 0.4353 1.1112 H 0 0 1.0499 -0.8007 1.6686 H 0 0 0.3715 1.5752 0.7474 H 0 0 -1.1507 0.0784 1.7757 H 0 0 -1.2024 -0.8694 0.2734 H 0 0 -1.9820 2.0969 0.4537 H 0 0 -3.1259 0.7493 0.5194 H 0 0 -2.3455 0.0899 -1.5354 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 35 > 5.27343 > 3.79242 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.0438 -1.9006 -0.4330 O 0 0 1.8600 -0.5891 0.0820 C 0 0 0.5820 -0.5333 0.9134 C 0 0 -0.6392 -0.8555 0.1720 N 0 0 -0.9701 0.0556 -0.9253 C 0 0 -1.2715 1.4903 -0.5003 C 0 0 -2.4121 1.5368 0.3456 O 0 0 2.8736 -1.8945 -0.9400 H 0 0 2.7196 -0.3532 0.7181 H 0 0 1.8477 0.1248 -0.7467 H 0 0 0.6670 -1.2780 1.7142 H 0 0 0.4942 0.4418 1.4037 H 0 0 -1.4215 -0.8914 0.8251 H 0 0 -1.8635 -0.3540 -1.4121 H 0 0 -0.1816 0.0468 -1.6847 H 0 0 -0.4280 1.9665 0.0080 H 0 0 -1.4988 2.0913 -1.3868 H 0 0 -2.1867 1.0646 1.1648 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 36 > 5.40271 > 3.9217 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.4501 -1.2869 -0.7183 O 0 0 1.8548 -0.5022 0.3079 C 0 0 0.5511 -1.1389 0.7777 C 0 0 -0.4628 -1.1159 -0.2818 N 0 0 -1.5006 -0.1042 -0.0747 C 0 0 -1.0037 1.3314 -0.1872 C 0 0 -2.1223 2.2070 -0.1071 O 0 0 1.8055 -1.3504 -1.4437 H 0 0 2.5648 -0.4591 1.1398 H 0 0 1.7176 0.5165 -0.0657 H 0 0 0.1953 -0.6604 1.6973 H 0 0 0.7502 -2.1892 1.0235 H 0 0 -0.9206 -2.0279 -0.3081 H 0 0 -2.2781 -0.2582 -0.8336 H 0 0 -2.0067 -0.2563 0.8872 H 0 0 -0.5032 1.5002 -1.1462 H 0 0 -0.3181 1.5846 0.6268 H 0 0 -1.7802 3.1141 -0.1829 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 37 > 5.50284 > 4.02183 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.1383 -1.7752 -0.7838 O 0 0 1.9083 -0.5008 -0.1969 C 0 0 0.9099 -0.6354 0.9495 C 0 0 -0.4193 -1.0378 0.4862 N 0 0 -1.4038 0.0394 0.4932 C 0 0 -1.1609 1.1133 -0.5599 C 0 0 -2.2487 2.0296 -0.5346 O 0 0 2.7877 -1.6481 -1.4962 H 0 0 2.8634 -0.1286 0.1875 H 0 0 1.5548 0.1861 -0.9713 H 0 0 0.8746 0.2939 1.5296 H 0 0 1.2626 -1.4215 1.6271 H 0 0 -0.3622 -1.4590 -0.4401 H 0 0 -1.4773 0.4933 1.4896 H 0 0 -2.3914 -0.4048 0.3170 H 0 0 -1.1025 0.6761 -1.5620 H 0 0 -0.2425 1.6721 -0.3574 H 0 0 -2.0710 2.7016 -1.2147 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 38 > 5.54021 > 4.0592 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.4765 -1.3906 -0.7977 O 0 0 1.6056 -0.4827 -0.1338 C 0 0 0.3718 -1.2266 0.3617 C 0 0 -0.5192 -0.3263 1.0924 N 0 0 -1.7637 -0.0292 0.3740 C 0 0 -1.5735 0.8133 -0.8830 C 0 0 -1.0380 2.0827 -0.5351 O 0 0 1.9905 -1.7618 -1.5538 H 0 0 2.1584 -0.0420 0.7025 H 0 0 1.3521 0.3198 -0.8327 H 0 0 0.7021 -2.0244 1.0394 H 0 0 -0.1289 -1.7491 -0.4629 H 0 0 -0.7684 -0.7669 1.9786 H 0 0 -2.4052 0.5292 1.0663 H 0 0 -2.2902 -0.9592 0.1293 H 0 0 -2.5438 0.9771 -1.3634 H 0 0 -0.9134 0.3300 -1.6091 H 0 0 -0.9467 2.5896 -1.3599 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 39 > 5.78911 > 4.3081 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.8198 -2.0299 0.1906 O 0 0 1.2630 -1.1186 -0.7471 C 0 0 1.1680 0.2702 -0.1230 C 0 0 0.3085 0.3425 1.0601 N 0 0 -1.1189 0.1105 0.8236 C 0 0 -1.7854 1.1652 -0.0572 C 0 0 -1.6167 0.8671 -1.4360 O 0 0 1.8783 -2.8939 -0.2515 H 0 0 0.2891 -1.4926 -1.0754 H 0 0 1.9253 -1.0838 -1.6183 H 0 0 2.1716 0.5690 0.2037 H 0 0 0.8642 1.0066 -0.8732 H 0 0 0.6394 -0.3350 1.7476 H 0 0 -1.2900 -0.8978 0.4322 H 0 0 -1.6011 0.1526 1.8074 H 0 0 -2.8619 1.1915 0.1430 H 0 0 -1.3901 2.1673 0.1385 H 0 0 -1.9980 -0.0131 -1.5951 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 40 > 5.83083 > 4.34982 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 1.9291 -0.8954 -1.1560 O 0 0 0.9771 -1.6784 -0.4482 C 0 0 0.8376 -1.1915 0.9913 C 0 0 0.3700 0.1937 1.1135 N 0 0 -1.0177 0.3774 0.6901 C 0 0 -1.0880 1.1520 -0.6199 C 0 0 -2.4485 1.3624 -0.9781 O 0 0 2.7711 -0.9492 -0.6727 H 0 0 0.0267 -1.6455 -0.9882 H 0 0 1.3228 -2.7175 -0.4590 H 0 0 0.1809 -1.8644 1.5551 H 0 0 1.8245 -1.2375 1.4669 H 0 0 0.4463 0.4627 2.0951 H 0 0 -1.5722 -0.5667 0.6182 H 0 0 -1.5477 0.9557 1.4580 H 0 0 -0.6143 2.1341 -0.5193 H 0 0 -0.5973 0.6217 -1.4413 H 0 0 -2.8605 0.4884 -1.0875 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 41 > 5.93984 > 4.45883 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.4463 -1.9922 -0.6884 O 0 0 1.5001 -1.3439 0.0076 C 0 0 0.9488 -0.2231 0.8857 C 0 0 0.7445 1.0440 0.1806 N 0 0 -0.3686 1.0772 -0.7700 C 0 0 -1.7439 0.9931 -0.1129 C 0 0 -2.1183 -0.3626 0.0812 O 0 0 0.8476 -2.7015 -1.2187 H 0 0 1.9889 -2.0937 0.6388 H 0 0 2.2362 -0.9729 -0.7134 H 0 0 1.6920 -0.0176 1.6652 H 0 0 0.0391 -0.5372 1.4067 H 0 0 1.6040 1.2923 -0.3096 H 0 0 -0.2493 0.3138 -1.5453 H 0 0 -0.3080 2.0494 -1.2737 H 0 0 -2.4908 1.4493 -0.7713 H 0 0 -1.7696 1.5184 0.8477 H 0 0 -3.0011 -0.3599 0.4888 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 42 > 6.52164 > 5.04063 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.6457 -2.0072 0.6312 O 0 0 1.5559 -1.3403 -0.2302 C 0 0 0.8376 -0.2532 -1.0260 C 0 0 0.7055 1.0203 -0.3151 N 0 0 -0.2439 1.0374 0.7995 C 0 0 -1.7021 0.8970 0.3705 C 0 0 -2.0560 -0.4733 0.2574 O 0 0 1.1482 -2.6934 1.1025 H 0 0 2.3831 -0.9339 0.3614 H 0 0 1.9644 -2.0865 -0.9199 H 0 0 1.4422 -0.0403 -1.9156 H 0 0 -0.1321 -0.6038 -1.3928 H 0 0 1.6230 1.3036 0.0294 H 0 0 0.0226 0.2935 1.5570 H 0 0 -0.1374 2.0207 1.2729 H 0 0 -2.3505 1.3419 1.1329 H 0 0 -1.8977 1.4027 -0.5811 H 0 0 -2.9915 -0.5062 -0.0058 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 43 > 6.52176 > 5.04075 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.1453 -1.5667 -0.3625 O 0 0 0.7281 -1.6008 -0.4633 C 0 0 0.1079 -0.9494 0.7688 C 0 0 0.4550 0.4615 0.9433 N 0 0 -0.0662 1.3773 -0.0748 C 0 0 -1.5901 1.4813 -0.1056 C 0 0 -2.1372 0.6703 -1.1365 O 0 0 2.4983 -2.0045 -1.1558 H 0 0 0.4186 -2.6498 -0.5177 H 0 0 0.4232 -1.1077 -1.3907 H 0 0 0.4803 -1.4732 1.6577 H 0 0 -0.9776 -1.0876 0.7721 H 0 0 1.4713 0.5485 0.9702 H 0 0 0.3380 1.1383 -1.0641 H 0 0 0.3231 2.3673 0.1918 H 0 0 -2.0537 1.2153 0.8503 H 0 0 -1.8798 2.5131 -0.3308 H 0 0 -1.8995 -0.2530 -0.9543 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 44 > 6.66695 > 5.18594 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.5517 -2.1983 -0.0355 O 0 0 1.4343 -1.1870 0.4287 C 0 0 1.5547 -0.0466 -0.5787 C 0 0 0.4700 0.9399 -0.5030 N 0 0 -0.8175 0.4467 -1.0027 C 0 0 -1.7834 0.1606 0.1416 C 0 0 -2.1419 1.3786 0.7826 O 0 0 0.8938 -2.5182 -0.8877 H 0 0 1.0851 -0.8317 1.4037 H 0 0 2.4140 -1.6524 0.5817 H 0 0 1.6496 -0.4287 -1.6020 H 0 0 2.4808 0.4946 -0.3518 H 0 0 0.7447 1.7432 -1.0699 H 0 0 -0.7007 -0.4346 -1.6429 H 0 0 -1.2521 1.2344 -1.6307 H 0 0 -1.3574 -0.5167 0.8867 H 0 0 -2.6981 -0.2927 -0.2541 H 0 0 -2.7677 1.1538 1.4921 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 45 > 7.23777 > 5.75676 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 0.8421 -1.7576 0.9451 O 0 0 1.6882 -0.7284 0.4531 C 0 0 1.3190 -0.3433 -0.9774 C 0 0 0.1871 0.5782 -1.0785 N 0 0 -1.1173 -0.0282 -0.8134 C 0 0 -1.6901 0.3999 0.5357 C 0 0 -1.9616 1.7960 0.5456 O 0 0 0.9244 -2.5178 0.3445 H 0 0 2.7161 -1.1052 0.4833 H 0 0 1.6326 0.1287 1.1320 H 0 0 1.1391 -1.2325 -1.5930 H 0 0 2.1791 0.1741 -1.4179 H 0 0 0.3352 1.3902 -0.4809 H 0 0 -1.7941 0.3144 -1.6046 H 0 0 -1.0833 -1.1214 -0.8796 H 0 0 -2.6296 -0.1273 0.7310 H 0 0 -1.0060 0.1797 1.3598 H 0 0 -2.5899 1.9776 -0.1740 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 46 > 7.27747 > 5.79646 > BEST > 47 > MMFF $$$$ APBD26 SciTegic09011323123D 18 17 0 0 0 0 999 V2000 2.3936 -1.2600 -0.4413 O 0 0 1.0687 -1.1941 -0.9533 C 0 0 0.0683 -1.3291 0.1911 C 0 0 0.1173 -0.1871 1.1022 N 0 0 -1.0446 0.6989 1.0395 C 0 0 -1.0696 1.6218 -0.1769 C 0 0 -1.7639 1.0245 -1.2623 O 0 0 2.9967 -1.1849 -1.2004 H 0 0 0.9374 -2.0213 -1.6582 H 0 0 0.9477 -0.2520 -1.4959 H 0 0 0.3293 -2.2173 0.7782 H 0 0 -0.9396 -1.4965 -0.2043 H 0 0 0.9783 0.3428 0.9751 H 0 0 -1.9734 0.1224 1.1214 H 0 0 -0.9882 1.3304 1.9340 H 0 0 -0.0675 1.9191 -0.5034 H 0 0 -1.6134 2.5377 0.0775 H 0 0 -1.2421 0.2669 -1.5718 H 0 0 1 2 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 6 17 1 0 7 18 1 0 M END > APBD26 > 29 > 47 > 7.87622 > 6.39521 > BEST > 47 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.1808 2.1303 -1.1572 O 0 0 1.3068 1.0066 -1.1924 C 0 0 0.4811 0.9639 0.0939 C 0 0 -0.4912 -0.1319 0.2136 N 0 0 0.1199 -1.4709 0.2298 C 0 0 1.1167 -1.6891 1.3680 C 0 0 1.4953 -3.0606 1.4133 O 0 0 -1.5682 -0.0875 -0.7905 C 0 0 -2.3969 1.1927 -0.7553 C 0 0 2.7681 2.0200 -0.3901 H 0 0 0.6708 1.1177 -2.0748 H 0 0 1.9194 0.1091 -1.3176 H 0 0 1.1622 0.9477 0.9540 H 0 0 -0.0276 1.9279 0.2204 H 0 0 0.5981 -1.7073 -0.7294 H 0 0 -0.6703 -2.2248 0.3499 H 0 0 0.6691 -1.4361 2.3343 H 0 0 2.0269 -1.0960 1.2400 H 0 0 1.9021 -3.2795 0.5575 H 0 0 -1.1774 -0.2434 -1.8032 H 0 0 -2.2640 -0.9138 -0.5952 H 0 0 -1.8273 2.0574 -1.1087 H 0 0 -3.2697 1.0884 -1.4085 H 0 0 -2.7599 1.4013 0.2565 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 1 > 0 > 7.88281 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.6970 2.2657 -0.6946 O 0 0 1.8924 1.1268 -0.9815 C 0 0 0.6087 1.1860 -0.1537 C 0 0 -0.3882 0.1652 -0.5155 N 0 0 0.0979 -1.2152 -0.3794 C 0 0 0.4786 -1.6693 1.0303 C 0 0 0.9082 -3.0265 0.9910 O 0 0 -1.6509 0.4270 0.1967 C 0 0 -2.8110 -0.4553 -0.2531 C 0 0 2.9028 2.2460 0.2556 H 0 0 1.6684 1.1400 -2.0528 H 0 0 2.4862 0.2350 -0.7608 H 0 0 0.8568 1.1463 0.9147 H 0 0 0.1747 2.1831 -0.3105 H 0 0 0.9542 -1.3718 -1.0474 H 0 0 -0.6441 -1.9127 -0.7879 H 0 0 -0.3740 -1.6185 1.7130 H 0 0 1.2936 -1.0717 1.4487 H 0 0 1.6843 -3.0709 0.4068 H 0 0 -1.5232 0.3394 1.2822 H 0 0 -1.9549 1.4637 0.0021 H 0 0 -2.6765 -1.4958 0.0570 H 0 0 -3.7443 -0.0996 0.1963 H 0 0 -2.9316 -0.4260 -1.3410 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 2 > 9.99999999962142e-006 > 7.88282 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.5268 2.0222 -1.1419 O 0 0 1.4728 1.0668 -1.2037 C 0 0 0.7271 1.0449 0.1314 C 0 0 -0.4279 0.1374 0.2229 N 0 0 -0.0929 -1.2782 0.0068 C 0 0 0.9653 -1.8205 0.9691 C 0 0 1.0824 -3.2297 0.8040 O 0 0 -1.5249 0.5838 -0.6528 C 0 0 -2.8761 -0.0028 -0.2555 C 0 0 3.1273 1.7491 -0.4274 H 0 0 0.8142 1.3603 -2.0261 H 0 0 1.9143 0.0954 -1.4446 H 0 0 1.4372 0.8227 0.9379 H 0 0 0.4011 2.0671 0.3691 H 0 0 0.2234 -1.4633 -1.0279 H 0 0 -0.9869 -1.8969 0.1490 H 0 0 0.6819 -1.6305 2.0093 H 0 0 1.9513 -1.3812 0.7914 H 0 0 1.3423 -3.3950 -0.1183 H 0 0 -1.6277 1.6743 -0.5824 H 0 0 -1.3176 0.3511 -1.7043 H 0 0 -3.0880 0.1757 0.8040 H 0 0 -3.6725 0.4707 -0.8396 H 0 0 -2.9297 -1.0787 -0.4447 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 3 > 0.0682400000000003 > 7.95105 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.4890 2.4641 -1.3073 O 0 0 1.1712 2.0894 -0.9200 C 0 0 1.1798 0.6497 -0.4058 C 0 0 -0.1048 0.2430 0.1860 N 0 0 0.0627 -0.9204 1.0717 C 0 0 0.4575 -2.2372 0.4014 C 0 0 0.6227 -3.2437 1.3951 O 0 0 -1.1501 0.0717 -0.8357 C 0 0 -2.5295 -0.2396 -0.2612 C 0 0 2.7724 1.8523 -2.0081 H 0 0 0.8461 2.7820 -0.1370 H 0 0 0.5190 2.2185 -1.7881 H 0 0 1.4864 -0.0293 -1.2120 H 0 0 1.9751 0.5874 0.3495 H 0 0 -0.8517 -1.0739 1.6585 H 0 0 0.8089 -0.6807 1.8420 H 0 0 1.4080 -2.1466 -0.1319 H 0 0 -0.3029 -2.5842 -0.3042 H 0 0 -0.2293 -3.3451 1.8528 H 0 0 -1.2611 1.0033 -1.4011 H 0 0 -0.8747 -0.7025 -1.5618 H 0 0 -2.8152 0.4937 0.5003 H 0 0 -3.2804 -0.2038 -1.0577 H 0 0 -2.5722 -1.2392 0.1816 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 4 > 0.10128 > 7.98409 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.4567 2.3594 -1.1857 O 0 0 1.2452 1.9624 -0.5522 C 0 0 0.9983 0.4752 -0.8083 C 0 0 -0.1792 -0.0272 -0.0761 N 0 0 -0.1084 -1.4920 0.0781 C 0 0 0.8528 -1.9082 1.1924 C 0 0 0.7923 -3.3192 1.3707 O 0 0 -1.4247 0.3660 -0.7635 C 0 0 -2.6318 0.3248 0.1694 C 0 0 2.3548 2.1955 -2.1388 H 0 0 1.3514 2.1592 0.5196 H 0 0 0.4424 2.5966 -0.9378 H 0 0 0.9133 0.2803 -1.8859 H 0 0 1.9099 -0.0485 -0.4968 H 0 0 0.1641 -1.9818 -0.8666 H 0 0 -1.0874 -1.9092 0.3418 H 0 0 0.5708 -1.4416 2.1419 H 0 0 1.8910 -1.6421 0.9764 H 0 0 1.0579 -3.7310 0.5309 H 0 0 -1.3566 1.3972 -1.1264 H 0 0 -1.6048 -0.2608 -1.6462 H 0 0 -2.4611 0.9408 1.0588 H 0 0 -3.5131 0.7208 -0.3463 H 0 0 -2.8730 -0.6907 0.4954 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 5 > 0.13154 > 8.01435 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9520 2.8236 -1.4994 O 0 0 0.9852 2.2370 -0.6346 C 0 0 1.0620 0.7140 -0.7401 C 0 0 0.2510 -0.0012 0.2588 N 0 0 0.5472 -1.4422 0.2013 C 0 0 -0.0904 -2.2587 1.3255 C 0 0 0.3912 -3.5976 1.2762 O 0 0 -1.1841 0.3170 0.2000 C 0 0 -1.9127 -0.0712 -1.0831 C 0 0 1.7485 2.5328 -2.4048 H 0 0 1.2055 2.5706 0.3844 H 0 0 0.0030 2.6227 -0.9228 H 0 0 0.8105 0.4021 -1.7619 H 0 0 2.1178 0.4396 -0.6083 H 0 0 1.6338 -1.5857 0.2774 H 0 0 0.2690 -1.8738 -0.7688 H 0 0 -1.1782 -2.3042 1.2252 H 0 0 0.1517 -1.8436 2.3094 H 0 0 1.3535 -3.5682 1.4127 H 0 0 -1.6969 -0.1495 1.0492 H 0 0 -1.3281 1.3897 0.3739 H 0 0 -1.8790 -1.1502 -1.2593 H 0 0 -2.9673 0.2152 -1.0086 H 0 0 -1.4970 0.4388 -1.9570 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 6 > 0.251449999999999 > 8.13426 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.2081 2.3228 -1.9206 O 0 0 1.9175 1.3606 -0.9123 C 0 0 0.4119 1.0962 -0.8743 C 0 0 0.0105 0.2189 0.2376 N 0 0 0.4294 -1.1737 0.0163 C 0 0 0.1448 -2.1046 1.1964 C 0 0 0.7187 -3.3832 0.9463 O 0 0 -1.4217 0.3719 0.5464 C 0 0 -2.4001 -0.1136 -0.5197 C 0 0 1.7441 3.1441 -1.6846 H 0 0 2.2795 1.7486 0.0457 H 0 0 2.4846 0.4583 -1.1551 H 0 0 -0.0811 2.0726 -0.7739 H 0 0 0.0821 0.6995 -1.8432 H 0 0 1.5114 -1.2103 -0.1560 H 0 0 -0.0198 -1.5904 -0.8944 H 0 0 -0.9281 -2.2567 1.3429 H 0 0 0.5709 -1.7138 2.1263 H 0 0 1.6798 -3.2619 0.8623 H 0 0 -1.6486 -0.1313 1.4934 H 0 0 -1.6277 1.4309 0.7508 H 0 0 -2.3083 -1.1893 -0.6964 H 0 0 -3.4274 0.0775 -0.1915 H 0 0 -2.2566 0.4090 -1.4701 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 7 > 0.37094 > 8.25375 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.0206 1.4390 -1.6083 O 0 0 1.2934 2.1015 -0.5811 C 0 0 0.8341 1.0964 0.4768 C 0 0 -0.1274 0.1156 -0.0705 N 0 0 -0.1439 -1.1100 0.7488 C 0 0 1.0399 -2.0251 0.4325 C 0 0 0.9389 -3.2193 1.2004 O 0 0 -1.4776 0.7049 -0.1568 C 0 0 -2.3558 -0.0316 -1.1641 C 0 0 1.4321 0.7647 -1.9892 H 0 0 1.9667 2.8331 -0.1229 H 0 0 0.4683 2.6560 -1.0364 H 0 0 1.7355 0.5849 0.8320 H 0 0 0.4059 1.6214 1.3399 H 0 0 -1.0516 -1.6960 0.5626 H 0 0 -0.1722 -0.8769 1.8218 H 0 0 1.9984 -1.5612 0.6786 H 0 0 1.0566 -2.2998 -0.6277 H 0 0 0.1088 -3.6597 0.9503 H 0 0 -1.9636 0.7283 0.8269 H 0 0 -1.4258 1.7444 -0.4988 H 0 0 -2.5714 -1.0588 -0.8571 H 0 0 -3.3146 0.4870 -1.2700 H 0 0 -1.8811 -0.0598 -2.1508 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 8 > 0.801559999999999 > 8.68437 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.3065 2.1057 -1.5895 O 0 0 1.7906 1.1660 -0.6530 C 0 0 0.3911 0.7264 -1.0852 C 0 0 -0.2206 -0.1993 -0.1143 N 0 0 0.3126 -1.5670 -0.2900 C 0 0 0.1537 -2.4129 0.9748 C 0 0 0.9324 -1.8688 2.0334 O 0 0 -1.6908 -0.1948 -0.2431 C 0 0 -2.3167 1.0242 0.4284 C 0 0 1.7091 2.8729 -1.5947 H 0 0 2.4928 0.3295 -0.6126 H 0 0 1.7700 1.6416 0.3334 H 0 0 -0.2063 1.6399 -1.1886 H 0 0 0.4201 0.2912 -2.0932 H 0 0 1.3860 -1.5296 -0.5060 H 0 0 -0.1659 -2.0648 -1.1427 H 0 0 0.5211 -3.4267 0.7855 H 0 0 -0.8837 -2.4979 1.3096 H 0 0 0.6300 -0.9551 2.1737 H 0 0 -1.9966 -0.2489 -1.2956 H 0 0 -2.1256 -1.0717 0.2490 H 0 0 -2.0415 1.9599 -0.0661 H 0 0 -3.4086 0.9457 0.3972 H 0 0 -2.0168 1.0894 1.4798 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 9 > 0.801699999999999 > 8.68451 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9613 2.8788 -1.3294 O 0 0 0.9548 1.8736 -1.3620 C 0 0 1.1170 0.9806 -0.1325 C 0 0 0.1769 -0.1515 -0.1257 N 0 0 0.5943 -1.1507 0.8708 C 0 0 -0.1301 -2.4867 0.7105 C 0 0 0.4125 -3.4127 1.6447 O 0 0 -1.2135 0.2886 0.0827 C 0 0 -2.0587 -0.1000 -1.1228 C 0 0 1.8415 3.4277 -2.1231 H 0 0 -0.0188 2.3715 -1.3830 H 0 0 1.0775 1.2939 -2.2831 H 0 0 2.1506 0.6086 -0.1464 H 0 0 1.0331 1.5776 0.7856 H 0 0 0.4702 -0.7723 1.8944 H 0 0 1.6677 -1.3583 0.7633 H 0 0 0.0151 -2.8901 -0.2972 H 0 0 -1.2024 -2.3985 0.9069 H 0 0 -0.0564 -4.2549 1.5160 H 0 0 -1.6559 -0.1490 0.9860 H 0 0 -1.2871 1.3728 0.2314 H 0 0 -3.0936 0.2261 -0.9764 H 0 0 -1.6859 0.3697 -2.0391 H 0 0 -2.0671 -1.1846 -1.2728 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 10 > 0.990749999999999 > 8.87356 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.0808 2.2077 -1.0931 O 0 0 1.1985 1.1008 -1.2500 C 0 0 0.5438 0.7780 0.0935 C 0 0 -0.4198 -0.3318 0.1050 N 0 0 0.1672 -1.6388 -0.2481 C 0 0 1.3070 -2.0951 0.6647 C 0 0 0.8726 -2.1738 2.0156 O 0 0 -1.6201 -0.0879 -0.7140 C 0 0 -2.4172 1.1436 -0.2961 C 0 0 2.7581 1.9521 -0.4439 H 0 0 0.4561 1.3817 -2.0019 H 0 0 1.7816 0.2597 -1.6359 H 0 0 1.3288 0.5925 0.8370 H 0 0 0.0687 1.6870 0.4832 H 0 0 0.5102 -1.6475 -1.2895 H 0 0 -0.6226 -2.3975 -0.1681 H 0 0 2.1731 -1.4295 0.6128 H 0 0 1.6479 -3.0914 0.3632 H 0 0 0.1099 -2.7761 2.0441 H 0 0 -1.3694 -0.0180 -1.7793 H 0 0 -2.2967 -0.9460 -0.6094 H 0 0 -1.8878 2.0717 -0.5318 H 0 0 -3.3717 1.1681 -0.8325 H 0 0 -2.6372 1.1276 0.7764 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 11 > 1.00626 > 8.88907 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.8878 2.1386 -0.5060 O 0 0 1.7780 0.9112 -1.2142 C 0 0 0.3244 0.4319 -1.2503 C 0 0 -0.2845 0.2253 0.0761 N 0 0 0.4407 -0.7322 0.9266 C 0 0 0.5778 -2.1567 0.3870 C 0 0 1.2877 -2.9542 1.3291 O 0 0 -1.7113 -0.1283 -0.0225 C 0 0 -2.5841 1.0430 -0.4631 C 0 0 1.2955 2.7792 -0.9352 H 0 0 2.1387 1.0791 -2.2348 H 0 0 2.4467 0.1791 -0.7532 H 0 0 -0.2404 1.2080 -1.7786 H 0 0 0.2590 -0.4780 -1.8586 H 0 0 -0.0439 -0.7724 1.9121 H 0 0 1.4377 -0.3405 1.1635 H 0 0 1.1431 -2.1799 -0.5486 H 0 0 -0.3956 -2.6254 0.2145 H 0 0 0.7724 -2.9612 2.1537 H 0 0 -1.8670 -0.9780 -0.6982 H 0 0 -2.0802 -0.4352 0.9646 H 0 0 -2.4061 1.3197 -1.5061 H 0 0 -3.6415 0.7720 -0.3742 H 0 0 -2.4110 1.9229 0.1655 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 12 > 1.09265 > 8.97546 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.2950 2.3433 -1.5551 O 0 0 1.9445 1.2169 -0.7580 C 0 0 0.4231 1.0685 -0.7209 C 0 0 -0.0286 0.0115 0.1991 N 0 0 0.2609 -1.3345 -0.3287 C 0 0 -0.0560 -2.4750 0.6410 C 0 0 0.7209 -2.3539 1.8250 O 0 0 -1.4349 0.2134 0.5898 C 0 0 -2.4774 0.0363 -0.5106 C 0 0 1.9050 3.1304 -1.1381 H 0 0 2.4295 0.3442 -1.2029 H 0 0 2.3560 1.3664 0.2458 H 0 0 0.0162 2.0378 -0.4025 H 0 0 0.0419 0.9109 -1.7382 H 0 0 1.3332 -1.4064 -0.5412 H 0 0 -0.2640 -1.5061 -1.2758 H 0 0 0.2049 -3.4312 0.1755 H 0 0 -1.1151 -2.5257 0.9091 H 0 0 0.5208 -1.4863 2.2158 H 0 0 -1.6836 -0.4512 1.4250 H 0 0 -1.5424 1.2215 1.0115 H 0 0 -2.4915 -0.9873 -0.8961 H 0 0 -3.4747 0.2489 -0.1110 H 0 0 -2.3058 0.7213 -1.3462 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 13 > 1.09545 > 8.97826 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.2012 1.9061 -1.5434 O 0 0 1.3628 1.4361 -0.4949 C 0 0 0.4760 0.3080 -1.0126 C 0 0 -0.3803 -0.1929 0.0744 N 0 0 -0.1469 -1.6203 0.3441 C 0 0 1.2236 -1.8827 0.9694 C 0 0 1.3368 -3.2604 1.3079 O 0 0 -1.8090 0.0461 -0.1921 C 0 0 -2.1728 1.5279 -0.1705 C 0 0 1.6244 2.2380 -2.2525 H 0 0 2.0091 1.0885 0.3174 H 0 0 0.7724 2.2801 -0.1238 H 0 0 -0.1047 0.6638 -1.8738 H 0 0 1.1134 -0.4765 -1.4413 H 0 0 -0.2756 -2.2258 -0.5630 H 0 0 -0.8955 -1.9948 1.0555 H 0 0 1.3481 -1.3029 1.8898 H 0 0 2.0473 -1.6328 0.2944 H 0 0 1.2395 -3.7717 0.4865 H 0 0 -2.1128 -0.4020 -1.1466 H 0 0 -2.4110 -0.4334 0.5901 H 0 0 -1.7030 2.0802 -0.9897 H 0 0 -3.2566 1.6465 -0.2726 H 0 0 -1.8735 1.9919 0.7753 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 14 > 1.16655 > 9.04936 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.1799 1.9253 -1.8202 O 0 0 1.2151 1.6975 -0.7984 C 0 0 0.7281 0.2492 -0.8678 C 0 0 -0.1294 -0.1467 0.2597 N 0 0 -0.4690 -1.5819 0.2149 C 0 0 0.7069 -2.4935 0.5732 C 0 0 1.1757 -2.2187 1.8869 O 0 0 -1.3373 0.6829 0.4117 C 0 0 -2.3072 0.6895 -0.7667 C 0 0 1.7482 1.7497 -2.6736 H 0 0 1.6957 1.9028 0.1635 H 0 0 0.4024 2.4155 -0.9417 H 0 0 0.2325 0.0744 -1.8313 H 0 0 1.6265 -0.3784 -0.8907 H 0 0 -0.8641 -1.8626 -0.7689 H 0 0 -1.2584 -1.7838 0.9506 H 0 0 1.5440 -2.3919 -0.1222 H 0 0 0.3871 -3.5406 0.5433 H 0 0 0.4253 -2.3284 2.4954 H 0 0 -1.8806 0.3547 1.3075 H 0 0 -1.0472 1.7152 0.6393 H 0 0 -2.6761 -0.3152 -0.9939 H 0 0 -3.1757 1.3117 -0.5257 H 0 0 -1.8482 1.1043 -1.6689 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 15 > 1.19459 > 9.0774 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9895 2.5091 -0.2398 O 0 0 0.9483 2.2400 -1.1690 C 0 0 0.7116 0.7342 -1.3002 C 0 0 0.3694 0.0513 -0.0376 N 0 0 0.3620 -1.4061 -0.2470 C 0 0 0.2172 -2.2227 1.0370 C 0 0 0.4257 -3.6016 0.7506 O 0 0 -0.8465 0.5659 0.6111 C 0 0 -2.1502 0.4041 -0.1649 C 0 0 2.7826 2.0347 -0.5423 H 0 0 0.0492 2.7767 -0.8538 H 0 0 1.2475 2.6543 -2.1378 H 0 0 -0.0514 0.5514 -2.0661 H 0 0 1.6480 0.3013 -1.6764 H 0 0 1.3124 -1.7073 -0.7089 H 0 0 -0.4127 -1.7063 -0.9642 H 0 0 -0.7770 -2.1216 1.4818 H 0 0 0.9634 -1.9213 1.7790 H 0 0 -0.2445 -3.8688 0.0985 H 0 0 -0.9635 0.0947 1.5939 H 0 0 -0.7118 1.6263 0.8528 H 0 0 -2.3807 -0.6476 -0.3582 H 0 0 -2.9795 0.8187 0.4183 H 0 0 -2.1240 0.9376 -1.1196 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 16 > 1.19589 > 9.0787 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9753 2.6903 -1.4377 O 0 0 1.1655 1.5229 -1.5297 C 0 0 0.8914 0.9766 -0.1285 C 0 0 0.2036 -0.3253 -0.1114 N 0 0 0.1673 -0.8513 1.2670 C 0 0 -0.3436 -2.2881 1.3905 C 0 0 0.4484 -3.1751 0.6122 O 0 0 -1.1051 -0.3174 -0.7834 C 0 0 -2.1802 0.5718 -0.1657 C 0 0 2.8174 2.4313 -1.0263 H 0 0 0.2421 1.8117 -2.0391 H 0 0 1.6910 0.7896 -2.1502 H 0 0 1.8647 0.8721 0.3703 H 0 0 0.3484 1.7284 0.4586 H 0 0 -0.4216 -0.1983 1.9221 H 0 0 1.1936 -0.8490 1.6575 H 0 0 -1.3878 -2.3863 1.0811 H 0 0 -0.2851 -2.6142 2.4346 H 0 0 1.3698 -3.0831 0.9090 H 0 0 -0.9748 -0.0313 -1.8335 H 0 0 -1.4908 -1.3414 -0.8461 H 0 0 -1.8828 1.6244 -0.1587 H 0 0 -3.1020 0.4963 -0.7525 H 0 0 -2.4195 0.2692 0.8579 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 17 > 1.26669 > 9.1495 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9196 2.8116 -1.2788 O 0 0 1.2718 1.5511 -1.4156 C 0 0 0.8367 1.0457 -0.0400 C 0 0 0.3082 -0.3289 -0.0404 N 0 0 0.1057 -0.7848 1.3485 C 0 0 -0.2520 -2.2656 1.4907 C 0 0 0.7534 -3.0867 0.9122 O 0 0 -0.8642 -0.5168 -0.9088 C 0 0 -2.1200 0.2635 -0.5319 C 0 0 2.7078 2.6777 -0.7254 H 0 0 0.4168 1.6996 -2.0807 H 0 0 1.9702 0.8574 -1.8952 H 0 0 1.7209 1.0872 0.6108 H 0 0 0.1229 1.7529 0.4017 H 0 0 -0.6534 -0.1773 1.8553 H 0 0 1.0468 -0.6360 1.8944 H 0 0 -1.2126 -2.5079 1.0277 H 0 0 -0.3305 -2.5279 2.5513 H 0 0 1.5966 -2.8661 1.3431 H 0 0 -0.5963 -0.2708 -1.9429 H 0 0 -1.1156 -1.5824 -0.9592 H 0 0 -1.9490 1.3438 -0.5522 H 0 0 -2.9181 0.0453 -1.2497 H 0 0 -2.4886 -0.0136 0.4600 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 18 > 1.26671 > 9.14952 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.7883 0.7041 -0.5237 O 0 0 1.7512 1.6392 -0.7844 C 0 0 0.4656 0.9396 -1.2341 C 0 0 -0.4036 0.4979 -0.1254 N 0 0 0.2210 -0.4798 0.7764 C 0 0 0.5602 -1.8448 0.1763 C 0 0 1.1927 -2.6524 1.1640 O 0 0 -1.7102 0.0694 -0.6553 C 0 0 -2.7510 -0.2219 0.4212 C 0 0 2.9366 0.1951 -1.3388 H 0 0 1.5902 2.2497 0.1102 H 0 0 2.1066 2.3072 -1.5765 H 0 0 -0.0938 1.6819 -1.8181 H 0 0 0.6953 0.1058 -1.9080 H 0 0 -0.4204 -0.6295 1.6543 H 0 0 1.1255 -0.0506 1.2244 H 0 0 1.2542 -1.7563 -0.6637 H 0 0 -0.3325 -2.3748 -0.1684 H 0 0 0.5673 -2.7558 1.9015 H 0 0 -2.1210 0.8779 -1.2737 H 0 0 -1.6076 -0.8027 -1.3123 H 0 0 -2.8406 0.6150 1.1216 H 0 0 -3.7314 -0.3765 -0.0419 H 0 0 -2.5115 -1.1277 0.9862 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 19 > 1.59844 > 9.48125 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.2048 0.8862 -1.4600 O 0 0 1.4327 1.8011 -0.6924 C 0 0 0.8196 1.0743 0.5054 C 0 0 -0.1611 0.0482 0.0901 N 0 0 -0.3165 -0.9802 1.1409 C 0 0 0.8174 -2.0064 1.1133 C 0 0 0.7604 -2.7464 -0.0998 O 0 0 -1.4603 0.6719 -0.2279 C 0 0 -2.3049 -0.2106 -1.1424 C 0 0 2.5914 1.3882 -2.1976 H 0 0 2.1025 2.5908 -0.3362 H 0 0 0.6809 2.2600 -1.3401 H 0 0 1.6496 0.6083 1.0484 H 0 0 0.3585 1.7957 1.1917 H 0 0 -0.3835 -0.5146 2.1322 H 0 0 -1.2470 -1.5387 0.9898 H 0 0 0.6927 -2.7101 1.9430 H 0 0 1.8064 -1.5488 1.2020 H 0 0 1.4832 -3.3963 -0.0716 H 0 0 -1.3159 1.6173 -0.7624 H 0 0 -2.0167 0.9166 0.6859 H 0 0 -3.2182 0.3204 -1.4310 H 0 0 -1.7598 -0.4594 -2.0593 H 0 0 -2.6074 -1.1436 -0.6591 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 20 > 1.64344 > 9.52625 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.1872 1.4228 0.7450 O 0 0 1.3799 1.9142 -0.3177 C 0 0 0.7990 0.7386 -1.1046 C 0 0 -0.1377 -0.0651 -0.2901 N 0 0 -0.2464 -1.4395 -0.8235 C 0 0 0.9309 -2.3171 -0.3949 C 0 0 0.9022 -2.4963 1.0157 O 0 0 -1.4630 0.5816 -0.2351 C 0 0 -2.2692 0.1206 0.9757 C 0 0 2.5494 2.1966 1.2093 H 0 0 2.0176 2.5141 -0.9753 H 0 0 0.6087 2.5687 0.0975 H 0 0 0.3084 1.0983 -2.0179 H 0 0 1.6483 0.1241 -1.4238 H 0 0 -1.1522 -1.9237 -0.4417 H 0 0 -0.3313 -1.4254 -1.9174 H 0 0 1.8993 -1.8960 -0.6778 H 0 0 0.8394 -3.3036 -0.8614 H 0 0 1.6519 -3.0714 1.2453 H 0 0 -1.3603 1.6682 -0.1394 H 0 0 -2.0285 0.4060 -1.1591 H 0 0 -2.5312 -0.9398 0.9234 H 0 0 -3.2046 0.6870 1.0367 H 0 0 -1.7140 0.2922 1.9042 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 21 > 1.64355 > 9.52636 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9116 1.8855 0.0933 O 0 0 1.9168 1.0597 -1.0650 C 0 0 0.4946 0.6168 -1.4168 C 0 0 -0.1036 -0.2214 -0.3565 N 0 0 0.3882 -1.6127 -0.4507 C 0 0 0.2785 -2.3521 0.8835 C 0 0 1.1490 -1.7505 1.8337 O 0 0 -1.5770 -0.1859 -0.4298 C 0 0 -2.1446 1.0897 0.1859 C 0 0 1.3266 2.6409 -0.0870 H 0 0 2.3407 1.6418 -1.8901 H 0 0 2.5882 0.2170 -0.8812 H 0 0 -0.0938 1.5305 -1.5548 H 0 0 0.4885 0.0899 -2.3793 H 0 0 -0.1494 -2.1616 -1.2342 H 0 0 1.4481 -1.6227 -0.7288 H 0 0 0.5924 -3.3928 0.7509 H 0 0 -0.7382 -2.3526 1.2858 H 0 0 1.0664 -2.2591 2.6583 H 0 0 -1.9253 -0.2977 -1.4645 H 0 0 -2.0135 -1.0185 0.1331 H 0 0 -3.2385 1.0413 0.1984 H 0 0 -1.8628 1.9850 -0.3752 H 0 0 -1.8040 1.2106 1.2199 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 22 > 1.77149 > 9.6543 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 0.9475 2.9393 -0.4680 O 0 0 1.6158 1.8602 -1.1064 C 0 0 1.4498 0.5563 -0.3204 C 0 0 0.2315 -0.1975 -0.6795 N 0 0 0.3260 -1.5976 -0.2341 C 0 0 0.3278 -1.8337 1.2771 C 0 0 0.4139 -3.2309 1.5382 O 0 0 -0.9976 0.4870 -0.2500 C 0 0 -2.2846 -0.2255 -0.6590 C 0 0 1.3164 3.0248 0.4275 H 0 0 1.2421 1.7684 -2.1315 H 0 0 2.6771 2.1250 -1.1670 H 0 0 2.3199 -0.0636 -0.5714 H 0 0 1.4836 0.7534 0.7578 H 0 0 1.2312 -2.0493 -0.6634 H 0 0 -0.4787 -2.1885 -0.6894 H 0 0 -0.5933 -1.4726 1.7426 H 0 0 1.1761 -1.3469 1.7672 H 0 0 1.2467 -3.5501 1.1506 H 0 0 -1.0026 0.6528 0.8340 H 0 0 -1.0423 1.4743 -0.7213 H 0 0 -2.4275 -1.1608 -0.1097 H 0 0 -3.1474 0.4137 -0.4431 H 0 0 -2.2913 -0.4443 -1.7319 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 23 > 1.82784 > 9.71065 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.8395 1.0634 -1.7956 O 0 0 1.7712 1.5071 -0.4458 C 0 0 0.3356 1.4199 0.0777 C 0 0 -0.1607 0.0280 0.1079 N 0 0 0.3535 -0.6839 1.2972 C 0 0 0.3584 -2.2016 1.1011 C 0 0 1.2388 -2.5669 0.0452 O 0 0 -1.6357 -0.0033 0.0815 C 0 0 -2.1833 0.2211 -1.3251 C 0 0 1.2252 1.6090 -2.3157 H 0 0 2.4731 0.9132 0.1453 H 0 0 2.1161 2.5461 -0.4161 H 0 0 0.2657 1.8797 1.0716 H 0 0 -0.2808 2.0275 -0.5940 H 0 0 -0.2265 -0.4191 2.1903 H 0 0 1.3896 -0.3888 1.4974 H 0 0 -0.6334 -2.6008 0.8736 H 0 0 0.7076 -2.6944 2.0147 H 0 0 2.1207 -2.2216 0.2651 H 0 0 -2.0082 -0.9824 0.4023 H 0 0 -2.0603 0.7311 0.7776 H 0 0 -1.7656 -0.5069 -2.0288 H 0 0 -3.2715 0.0976 -1.3240 H 0 0 -1.9681 1.2250 -1.7015 H 0 0 1 2 1 0 1 10 1 0 2 3 1 0 2 11 1 0 2 12 1 0 3 4 1 0 3 13 1 0 3 14 1 0 4 5 1 0 4 8 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 7 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 9 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 24 > 1.88413 > 9.76694 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.1808 1.6712 0.0336 O 0 0 1.0809 1.8756 -0.8408 C 0 0 0.6092 0.5618 -1.4716 C 0 0 -0.1180 -0.3846 -0.6048 N 0 0 0.7610 -0.9904 0.4059 C 0 0 0.2203 -2.3143 0.9470 C 0 0 1.2015 -2.9246 1.7787 O 0 0 -1.3496 0.1573 -0.0096 C 0 0 -2.3488 0.6951 -1.0304 C 0 0 2.8882 1.2441 -0.4789 H 0 0 0.2855 2.3848 -0.2903 H 0 0 1.4129 2.5597 -1.6293 H 0 0 -0.0260 0.8003 -2.3327 H 0 0 1.4742 0.0405 -1.9024 H 0 0 0.9522 -0.3029 1.2396 H 0 0 1.7449 -1.2064 -0.0321 H 0 0 -0.0008 -3.0091 0.1304 H 0 0 -0.6869 -2.1821 1.5431 H 0 0 1.3889 -2.3097 2.5084 H 0 0 -1.8706 -0.6395 0.5324 H 0 0 -1.1261 0.9378 0.7272 H 0 0 -2.5625 -0.0494 -1.8044 H 0 0 -3.2932 0.9398 -0.5326 H 0 0 -1.9890 1.6089 -1.5126 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 25 > 1.91619 > 9.799 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.1301 2.0500 -0.3715 O 0 0 1.0356 1.9320 -1.2704 C 0 0 0.6065 0.4708 -1.4167 C 0 0 0.2231 -0.1896 -0.1535 N 0 0 0.0232 -1.6332 -0.3876 C 0 0 -0.1571 -2.4645 0.8833 C 0 0 0.9868 -2.3536 1.7194 O 0 0 -0.8956 0.4626 0.5452 C 0 0 -2.2355 0.4809 -0.1842 C 0 0 2.8468 1.4843 -0.7057 H 0 0 0.2216 2.5715 -0.9183 H 0 0 1.3555 2.3237 -2.2420 H 0 0 -0.1984 0.4005 -2.1579 H 0 0 1.4680 -0.0680 -1.8328 H 0 0 0.9186 -2.0234 -0.8894 H 0 0 -0.8222 -1.8092 -1.0630 H 0 0 -0.2644 -3.5206 0.6149 H 0 0 -1.0478 -2.1851 1.4530 H 0 0 1.1047 -1.4106 1.9257 H 0 0 -1.0381 -0.0054 1.5258 H 0 0 -0.6191 1.4931 0.7955 H 0 0 -2.6079 -0.5296 -0.3761 H 0 0 -2.9827 0.9928 0.4317 H 0 0 -2.1739 1.0176 -1.1353 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 26 > 1.97841 > 9.86122 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.3474 2.6395 -1.1531 O 0 0 1.8331 1.5696 -0.3669 C 0 0 0.5440 1.0444 -1.0001 C 0 0 -0.1890 0.0871 -0.1522 N 0 0 0.5608 -1.1708 0.0154 C 0 0 -0.0679 -2.1429 1.0151 C 0 0 0.7866 -3.2683 1.1894 O 0 0 -1.5401 -0.1418 -0.6989 C 0 0 -2.5872 0.0523 0.3909 C 0 0 2.5206 2.2899 -2.0439 H 0 0 2.6096 0.8025 -0.3025 H 0 0 1.6444 1.9582 0.6390 H 0 0 -0.0893 1.9226 -1.1880 H 0 0 0.7598 0.6162 -1.9880 H 0 0 1.5705 -0.9599 0.3850 H 0 0 0.7011 -1.6774 -0.9491 H 0 0 -1.0311 -2.5217 0.6629 H 0 0 -0.2151 -1.6711 1.9922 H 0 0 1.6309 -2.9431 1.5457 H 0 0 -1.7767 0.5675 -1.5027 H 0 0 -1.6413 -1.1353 -1.1526 H 0 0 -2.5414 1.0666 0.8020 H 0 0 -3.5899 -0.0950 -0.0237 H 0 0 -2.4607 -0.6551 1.2152 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 27 > 1.99871 > 9.88152 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.5082 0.8504 -1.4958 O 0 0 1.6216 1.6735 -0.7508 C 0 0 0.1764 1.1969 -0.9298 C 0 0 -0.2743 0.2019 0.0719 N 0 0 0.5265 -1.0361 -0.0030 C 0 0 0.2282 -2.0505 1.1044 C 0 0 1.2141 -3.0783 1.0861 O 0 0 -1.7154 -0.0887 -0.0865 C 0 0 -2.6271 1.1120 0.1593 C 0 0 3.4055 1.1982 -1.3565 H 0 0 1.7200 2.6927 -1.1400 H 0 0 1.9235 1.6814 0.3020 H 0 0 0.0262 0.8107 -1.9459 H 0 0 -0.4368 2.0970 -0.8195 H 0 0 1.5913 -0.7985 0.0944 H 0 0 0.4146 -1.5190 -0.9829 H 0 0 -0.7477 -2.5281 0.9812 H 0 0 0.2634 -1.5756 2.0900 H 0 0 1.1783 -3.5012 0.2112 H 0 0 -2.0228 -0.8395 0.6484 H 0 0 -1.9219 -0.5080 -1.0793 H 0 0 -2.3812 1.6088 1.1036 H 0 0 -2.5694 1.8454 -0.6501 H 0 0 -3.6692 0.7798 0.2185 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 28 > 2.01678 > 9.89959 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.5461 1.1862 -1.1537 O 0 0 1.6350 1.9246 -0.3516 C 0 0 0.1937 1.4517 -0.5630 C 0 0 -0.1959 0.3347 0.3215 N 0 0 0.5033 -0.9143 -0.0135 C 0 0 0.1879 -2.0832 0.9224 C 0 0 1.0265 -3.1894 0.6056 O 0 0 -1.6618 0.2030 0.3940 C 0 0 -2.3650 -0.2476 -0.8835 C 0 0 2.2774 1.2972 -2.0816 H 0 0 1.9405 1.8447 0.6968 H 0 0 1.7267 2.9773 -0.6405 H 0 0 -0.4460 2.3117 -0.3272 H 0 0 0.0264 1.1934 -1.6154 H 0 0 1.5855 -0.7547 0.0493 H 0 0 0.3124 -1.2167 -1.0512 H 0 0 -0.8459 -2.4224 0.8138 H 0 0 0.3576 -1.8140 1.9702 H 0 0 1.9470 -2.9092 0.7457 H 0 0 -1.9280 -0.4816 1.2077 H 0 0 -2.0892 1.1652 0.7054 H 0 0 -2.0390 -1.2431 -1.1987 H 0 0 -3.4456 -0.2960 -0.7116 H 0 0 -2.1956 0.4513 -1.7079 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 29 > 2.02225 > 9.90506 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.3819 1.0125 -1.4451 O 0 0 2.1091 1.5524 -0.1586 C 0 0 0.6162 1.4580 0.1644 C 0 0 0.1021 0.0747 0.1551 N 0 0 0.5674 -0.6914 1.3261 C 0 0 0.1776 -2.1708 1.3142 C 0 0 0.7263 -2.8043 0.1667 O 0 0 -1.3585 0.0514 -0.0355 C 0 0 -2.2003 0.6163 1.1053 C 0 0 1.8323 1.4925 -2.0877 H 0 0 2.7311 1.0329 0.5748 H 0 0 2.4223 2.6020 -0.1620 H 0 0 0.4176 1.9455 1.1265 H 0 0 0.0916 2.0375 -0.6064 H 0 0 0.2182 -0.2325 2.2587 H 0 0 1.6622 -0.6663 1.3503 H 0 0 -0.9059 -2.3186 1.3261 H 0 0 0.5919 -2.6625 2.2010 H 0 0 0.4701 -3.7414 0.2081 H 0 0 -1.6036 0.6014 -0.9537 H 0 0 -1.6854 -0.9734 -0.2456 H 0 0 -1.9517 1.6612 1.3139 H 0 0 -3.2608 0.5786 0.8345 H 0 0 -2.0775 0.0383 2.0259 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 30 > 2.10452 > 9.98733 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.0960 1.7914 -0.5189 O 0 0 1.0378 1.5397 -1.4338 C 0 0 0.4586 0.1384 -1.2237 C 0 0 -0.0672 -0.1074 0.1316 N 0 0 -0.4870 -1.5106 0.3117 C 0 0 0.6881 -2.4852 0.4173 C 0 0 1.5216 -2.1525 1.5200 O 0 0 -1.1335 0.8240 0.5390 C 0 0 -2.3926 0.8321 -0.3233 C 0 0 2.7599 1.0909 -0.6376 H 0 0 0.2836 2.3236 -1.3221 H 0 0 1.4433 1.6253 -2.4477 H 0 0 -0.3077 -0.0544 -1.9838 H 0 0 1.2778 -0.5627 -1.4168 H 0 0 -1.1561 -1.8285 -0.4970 H 0 0 -1.0503 -1.5960 1.2502 H 0 0 1.3010 -2.5037 -0.4875 H 0 0 0.3136 -3.5024 0.5748 H 0 0 0.9669 -2.1546 2.3185 H 0 0 -1.4225 0.5983 1.5740 H 0 0 -0.7317 1.8422 0.5919 H 0 0 -2.8651 -0.1540 -0.3609 H 0 0 -3.1233 1.5307 0.0982 H 0 0 -2.1823 1.1573 -1.3463 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 31 > 2.20092 > 10.08373 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.6359 1.1285 -1.0190 O 0 0 1.5332 1.8242 -0.4537 C 0 0 0.1994 1.2051 -0.8882 C 0 0 -0.3037 0.1335 0.0036 N 0 0 0.6275 -1.0118 0.0435 C 0 0 0.2547 -2.0982 1.0563 C 0 0 1.3197 -3.0379 1.1636 O 0 0 -1.6585 -0.2973 -0.4029 C 0 0 -2.7208 0.7961 -0.3038 C 0 0 2.5385 1.1596 -1.9859 H 0 0 1.6410 1.8390 0.6359 H 0 0 1.5921 2.8613 -0.8015 H 0 0 -0.5170 2.0326 -0.8692 H 0 0 0.2638 0.8417 -1.9215 H 0 0 1.6263 -0.6664 0.3309 H 0 0 0.7406 -1.4634 -0.9510 H 0 0 -0.6320 -2.6572 0.7463 H 0 0 0.0716 -1.6744 2.0492 H 0 0 2.1005 -2.5603 1.4919 H 0 0 -1.6486 -0.7063 -1.4210 H 0 0 -2.0051 -1.0961 0.2604 H 0 0 -2.6060 1.5534 -1.0847 H 0 0 -3.7169 0.3569 -0.4257 H 0 0 -2.6912 1.2893 0.6734 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 32 > 2.27901 > 10.16182 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.2836 0.9800 -1.0846 O 0 0 1.1003 1.6835 -0.7385 C 0 0 0.3696 0.9772 0.4060 C 0 0 -0.4130 -0.2259 0.0710 N 0 0 0.3900 -1.3717 -0.3937 C 0 0 1.4169 -1.8808 0.6188 C 0 0 0.7722 -2.3110 1.8102 O 0 0 -1.5258 0.0165 -0.8639 C 0 0 -2.5264 1.0657 -0.3897 C 0 0 2.7157 1.4803 -1.7977 H 0 0 0.4759 1.8016 -1.6281 H 0 0 1.3997 2.6838 -0.4071 H 0 0 1.0903 0.7303 1.1938 H 0 0 -0.3027 1.7017 0.8804 H 0 0 0.8870 -1.1453 -1.3438 H 0 0 -0.2936 -2.2091 -0.5871 H 0 0 2.1759 -1.1354 0.8713 H 0 0 1.9415 -2.7461 0.2006 H 0 0 0.2752 -1.5522 2.1608 H 0 0 -1.1586 0.2859 -1.8612 H 0 0 -2.0903 -0.9172 -0.9842 H 0 0 -2.1003 2.0733 -0.4085 H 0 0 -2.8745 0.8501 0.6258 H 0 0 -3.4011 1.0698 -1.0488 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 33 > 2.62704 > 10.50985 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.5781 1.6452 -2.2295 O 0 0 1.7119 1.6994 -0.8150 C 0 0 1.4392 0.3257 -0.1996 C 0 0 0.0653 -0.1495 -0.4493 N 0 0 -0.0170 -1.6222 -0.4013 C 0 0 0.2999 -2.2974 0.9370 C 0 0 -0.7972 -2.2181 1.8348 O 0 0 -0.9174 0.5427 0.3974 C 0 0 -2.3648 0.2558 0.0081 C 0 0 0.6736 1.3440 -2.4222 H 0 0 2.7414 2.0000 -0.5949 H 0 0 1.0547 2.4821 -0.4269 H 0 0 2.1510 -0.3707 -0.6617 H 0 0 1.6586 0.3516 0.8745 H 0 0 0.6835 -2.0140 -1.1507 H 0 0 -1.0051 -1.9418 -0.7512 H 0 0 1.1813 -1.8702 1.4228 H 0 0 0.5086 -3.3598 0.7700 H 0 0 -1.5564 -2.6516 1.4093 H 0 0 -0.7647 0.3154 1.4585 H 0 0 -0.7896 1.6259 0.2978 H 0 0 -2.6539 -0.7765 0.2234 H 0 0 -3.0379 0.9073 0.5755 H 0 0 -2.5321 0.4498 -1.0566 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 34 > 2.73104 > 10.61385 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.5408 2.2501 -1.7766 O 0 0 1.0400 2.3283 -0.4481 C 0 0 1.0891 0.9545 0.2228 C 0 0 0.2417 -0.0435 -0.4566 N 0 0 0.7215 -1.4180 -0.2150 C 0 0 0.6948 -1.9246 1.2307 C 0 0 -0.6115 -2.3212 1.6212 O 0 0 -1.1856 0.1620 -0.1692 C 0 0 -2.1098 -0.6938 -1.0306 C 0 0 0.9937 1.6026 -2.2533 H 0 0 1.6795 3.0261 0.1021 H 0 0 0.0355 2.7589 -0.4732 H 0 0 2.1356 0.6249 0.1845 H 0 0 0.8155 1.0496 1.2804 H 0 0 1.7589 -1.4700 -0.5711 H 0 0 0.1716 -2.1130 -0.8597 H 0 0 1.0617 -1.1797 1.9420 H 0 0 1.3434 -2.8027 1.3225 H 0 0 -0.8997 -3.0220 1.0119 H 0 0 -1.4092 0.0005 0.8914 H 0 0 -1.4563 1.2020 -0.3814 H 0 0 -2.0406 -1.7563 -0.7816 H 0 0 -3.1503 -0.3900 -0.8735 H 0 0 -1.8834 -0.5697 -2.0948 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 35 > 2.73111 > 10.61392 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.3672 1.4327 0.2955 O 0 0 1.4323 1.7032 -0.7386 C 0 0 0.7816 0.4179 -1.2598 C 0 0 -0.3052 -0.1651 -0.4489 N 0 0 0.1073 -0.6189 0.8902 C 0 0 1.1636 -1.7257 0.8772 C 0 0 0.6653 -2.8816 0.2165 O 0 0 -1.4729 0.7307 -0.3905 C 0 0 -2.7688 -0.0167 -0.0898 C 0 0 3.0421 0.8348 -0.0682 H 0 0 0.6980 2.4231 -0.3672 H 0 0 1.9786 2.1924 -1.5524 H 0 0 0.3713 0.6280 -2.2564 H 0 0 1.5523 -0.3414 -1.4331 H 0 0 -0.7632 -1.0397 1.4055 H 0 0 0.4574 0.2207 1.5011 H 0 0 1.4006 -2.0144 1.9065 H 0 0 2.1005 -1.4203 0.4041 H 0 0 0.4153 -2.6149 -0.6846 H 0 0 -1.3282 1.5310 0.3452 H 0 0 -1.6156 1.2165 -1.3643 H 0 0 -2.7903 -0.4137 0.9290 H 0 0 -3.6215 0.6629 -0.1928 H 0 0 -2.9167 -0.8464 -0.7891 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 36 > 2.7573 > 10.64011 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.8509 2.4620 -0.3204 O 0 0 2.1461 1.1488 -0.7753 C 0 0 0.8609 0.4546 -1.2272 C 0 0 -0.1779 0.3264 -0.1871 N 0 0 0.2601 -0.3804 1.0293 C 0 0 0.7337 -1.8275 0.8728 C 0 0 -0.3728 -2.7010 0.7079 O 0 0 -1.4205 -0.1913 -0.7825 C 0 0 -2.6279 -0.1291 0.1477 C 0 0 2.6939 2.8696 -0.0584 H 0 0 2.8315 1.2331 -1.6254 H 0 0 2.6620 0.5980 0.0163 H 0 0 0.4477 1.0639 -2.0421 H 0 0 1.1082 -0.5229 -1.6576 H 0 0 1.0723 0.1968 1.4862 H 0 0 -0.5418 -0.3445 1.7757 H 0 0 1.4247 -1.9563 0.0355 H 0 0 1.2577 -2.1317 1.7854 H 0 0 -0.0171 -3.6028 0.6338 H 0 0 -1.6745 0.4244 -1.6553 H 0 0 -1.2907 -1.2134 -1.1560 H 0 0 -3.5388 -0.3720 -0.4097 H 0 0 -2.5504 -0.8451 0.9709 H 0 0 -2.7514 0.8746 0.5676 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 37 > 2.78804 > 10.67085 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9836 2.5582 -1.4169 O 0 0 1.4205 1.2560 -1.3115 C 0 0 0.6618 1.1291 0.0069 C 0 0 0.0568 -0.2103 0.1179 N 0 0 0.4519 -0.8429 1.3925 C 0 0 0.1491 -2.3412 1.4692 C 0 0 0.7938 -3.0411 0.4131 O 0 0 -1.4089 -0.1666 -0.0369 C 0 0 -1.8639 0.3069 -1.4148 C 0 0 2.5914 2.6763 -0.6672 H 0 0 0.7642 1.1099 -2.1738 H 0 0 2.2329 0.5240 -1.3751 H 0 0 1.3730 1.3274 0.8208 H 0 0 -0.0769 1.9357 0.1023 H 0 0 -0.0113 -0.3267 2.2426 H 0 0 1.5401 -0.7445 1.5031 H 0 0 -0.9215 -2.5568 1.4275 H 0 0 0.5218 -2.7460 2.4164 H 0 0 1.7453 -2.8500 0.4719 H 0 0 -1.8277 -1.1703 0.0870 H 0 0 -1.8638 0.4650 0.7368 H 0 0 -1.4097 -0.2962 -2.2080 H 0 0 -2.9511 0.2070 -1.5014 H 0 0 -1.6183 1.3583 -1.5905 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 38 > 2.83197 > 10.71478 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9782 2.1650 -0.5039 O 0 0 2.0772 0.8086 -0.9163 C 0 0 0.6906 0.2738 -1.2757 C 0 0 -0.2909 0.3169 -0.1765 N 0 0 0.0836 -0.4677 1.0132 C 0 0 0.1440 -1.9906 0.8625 C 0 0 1.3161 -2.4022 0.1751 O 0 0 -1.6381 0.0247 -0.6964 C 0 0 -2.7586 0.2179 0.3205 C 0 0 2.8801 2.4694 -0.3054 H 0 0 2.7207 0.7723 -1.8018 H 0 0 2.5617 0.2269 -0.1277 H 0 0 0.3164 0.9099 -2.0891 H 0 0 0.7796 -0.7388 -1.6849 H 0 0 -0.6268 -0.2336 1.8148 H 0 0 1.0431 -0.1040 1.3977 H 0 0 -0.7280 -2.3958 0.3428 H 0 0 0.1683 -2.4544 1.8547 H 0 0 2.0814 -2.0776 0.6794 H 0 0 -1.8498 0.7137 -1.5245 H 0 0 -1.6940 -0.9871 -1.1147 H 0 0 -2.6999 1.2048 0.7912 H 0 0 -3.7305 0.1434 -0.1789 H 0 0 -2.7355 -0.5465 1.1030 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 39 > 2.84877 > 10.73158 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.7339 0.7165 -0.7798 O 0 0 1.7751 1.6430 -0.2934 C 0 0 0.3972 1.3690 -0.9001 C 0 0 -0.3659 0.3189 -0.1931 N 0 0 0.2153 -1.0201 -0.3821 C 0 0 0.8476 -1.5098 0.9173 C 0 0 1.3829 -2.8140 0.7271 O 0 0 -1.7797 0.3605 -0.6078 C 0 0 -2.6866 -0.4005 0.3560 C 0 0 3.5848 0.9422 -0.3669 H 0 0 1.7507 1.6049 0.8007 H 0 0 2.1082 2.6436 -0.5896 H 0 0 -0.1592 2.3113 -0.8163 H 0 0 0.4825 1.1319 -1.9682 H 0 0 0.9480 -1.0493 -1.1984 H 0 0 -0.5341 -1.7600 -0.6922 H 0 0 0.1012 -1.5699 1.7161 H 0 0 1.6563 -0.8562 1.2569 H 0 0 2.0595 -2.7535 0.0313 H 0 0 -2.1355 1.3986 -0.6093 H 0 0 -1.9046 -0.0190 -1.6297 H 0 0 -2.5773 -0.0218 1.3780 H 0 0 -3.7335 -0.2711 0.0619 H 0 0 -2.4776 -1.4742 0.3646 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 40 > 2.85565 > 10.73846 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.6371 0.8282 -1.2883 O 0 0 1.6070 1.5585 -0.6385 C 0 0 0.2166 1.0390 -1.0198 C 0 0 -0.2662 -0.0265 -0.1122 N 0 0 0.3934 -1.3163 -0.4026 C 0 0 0.3152 -2.2898 0.7761 C 0 0 1.0231 -1.7687 1.8944 O 0 0 -1.7343 -0.1599 -0.2100 C 0 0 -2.4606 0.9218 0.5846 C 0 0 2.4894 0.9016 -2.2465 H 0 0 1.7740 1.5185 0.4431 H 0 0 1.7089 2.6051 -0.9456 H 0 0 -0.4514 1.9035 -0.9442 H 0 0 0.1898 0.7017 -2.0636 H 0 0 1.4591 -1.1598 -0.5923 H 0 0 -0.0297 -1.7761 -1.3043 H 0 0 0.7912 -3.2363 0.4999 H 0 0 -0.7087 -2.5177 1.0837 H 0 0 0.6245 -0.9088 2.1126 H 0 0 -2.0639 -0.1497 -1.2567 H 0 0 -2.0675 -1.1168 0.2055 H 0 0 -2.3029 1.9213 0.1702 H 0 0 -3.5387 0.7296 0.5736 H 0 0 -2.1334 0.9265 1.6299 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 41 > 2.85661 > 10.73942 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.0383 2.6388 -1.3252 O 0 0 1.7037 1.4845 -0.8334 C 0 0 0.9872 0.9390 0.4053 C 0 0 -0.0213 -0.0977 0.0836 N 0 0 -0.3681 -0.8685 1.2988 C 0 0 0.6828 -1.9263 1.6414 C 0 0 0.7386 -2.8967 0.6034 O 0 0 -1.2258 0.5025 -0.5207 C 0 0 -2.0931 -0.5254 -1.2445 C 0 0 1.5381 2.9485 -2.0996 H 0 0 2.7212 1.7864 -0.5623 H 0 0 1.7725 0.7360 -1.6300 H 0 0 1.7699 0.4929 1.0276 H 0 0 0.5351 1.7518 0.9880 H 0 0 -0.5219 -0.1970 2.1529 H 0 0 -1.3087 -1.4090 1.1506 H 0 0 1.6807 -1.5044 1.7859 H 0 0 0.3954 -2.4388 2.5656 H 0 0 1.3992 -3.5594 0.8678 H 0 0 -0.9453 1.2351 -1.2830 H 0 0 -1.8199 1.0395 0.2294 H 0 0 -2.5652 -1.2336 -0.5586 H 0 0 -2.8960 -0.0153 -1.7875 H 0 0 -1.5044 -1.0910 -1.9747 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 42 > 2.85991 > 10.74272 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.5088 0.6413 -1.2665 O 0 0 1.6004 1.5654 -0.6859 C 0 0 0.8510 0.9492 0.4998 C 0 0 -0.2808 0.0540 0.1906 N 0 0 0.0915 -1.1751 -0.5301 C 0 0 1.0599 -2.0817 0.2337 C 0 0 0.5003 -2.4822 1.4778 O 0 0 -1.3724 0.7782 -0.4826 C 0 0 -2.7250 0.0944 -0.3054 C 0 0 3.1371 0.3735 -0.5745 H 0 0 2.1853 2.4255 -0.3418 H 0 0 0.9247 1.9285 -1.4650 H 0 0 1.5592 0.4267 1.1526 H 0 0 0.4612 1.7706 1.1155 H 0 0 0.5040 -0.9438 -1.5186 H 0 0 -0.8111 -1.7721 -0.7017 H 0 0 2.0233 -1.6021 0.4240 H 0 0 1.2600 -2.9863 -0.3506 H 0 0 -0.3478 -2.9195 1.2910 H 0 0 -1.4741 1.7808 -0.0481 H 0 0 -1.1644 0.9147 -1.5507 H 0 0 -2.9379 -0.0900 0.7529 H 0 0 -3.5199 0.7370 -0.6988 H 0 0 -2.7805 -0.8572 -0.8415 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 43 > 2.98966 > 10.87247 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.6551 1.3166 -0.5631 O 0 0 1.4731 1.8880 -1.0997 C 0 0 0.2333 1.5026 -0.2913 C 0 0 -0.1384 0.0932 -0.5150 N 0 0 0.3948 -0.7818 0.5403 C 0 0 0.2546 -2.2706 0.2242 C 0 0 0.9484 -3.0335 1.2056 O 0 0 -1.5853 -0.0627 -0.7386 C 0 0 -2.4876 0.2358 0.4560 C 0 0 2.6643 0.3788 -0.8188 H 0 0 1.5988 2.9753 -1.0678 H 0 0 1.3792 1.6006 -2.1529 H 0 0 0.3849 1.7094 0.7755 H 0 0 -0.5710 2.1685 -0.6294 H 0 0 -0.0614 -0.5662 1.5148 H 0 0 1.4635 -0.5872 0.6871 H 0 0 0.6932 -2.5063 -0.7507 H 0 0 -0.7892 -2.5976 0.2236 H 0 0 0.5491 -2.8307 2.0688 H 0 0 -1.8834 0.5851 -1.5736 H 0 0 -1.7952 -1.0770 -1.0974 H 0 0 -2.3247 1.2448 0.8467 H 0 0 -3.5374 0.1641 0.1524 H 0 0 -2.3337 -0.4804 1.2686 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 44 > 3.32998 > 11.21279 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.1890 1.8813 -1.6154 O 0 0 1.2431 1.6397 -0.5793 C 0 0 0.6628 0.2342 -0.7337 C 0 0 -0.1899 -0.1739 0.3932 N 0 0 -0.5266 -1.6080 0.3282 C 0 0 0.4064 -2.4402 1.2091 C 0 0 1.7071 -2.5446 0.6534 O 0 0 -1.3889 0.6635 0.5630 C 0 0 -2.3572 0.7008 -0.6165 C 0 0 1.7209 1.7967 -2.4636 H 0 0 1.7648 1.7443 0.3774 H 0 0 0.4739 2.4149 -0.6421 H 0 0 0.1334 0.1560 -1.6919 H 0 0 1.5122 -0.4518 -0.8312 H 0 0 -0.5128 -1.9733 -0.7063 H 0 0 -1.5414 -1.7807 0.7089 H 0 0 0.0096 -3.4573 1.2920 H 0 0 0.4795 -2.0338 2.2241 H 0 0 2.1568 -1.6971 0.8097 H 0 0 -1.9334 0.3207 1.4529 H 0 0 -1.0900 1.6888 0.8096 H 0 0 -2.6965 -0.3012 -0.8962 H 0 0 -3.2426 1.2871 -0.3485 H 0 0 -1.9072 1.1728 -1.4949 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 45 > 3.33018 > 11.21299 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.1367 1.7733 0.1330 O 0 0 1.1544 1.8701 -0.8912 C 0 0 0.7773 0.4832 -1.4101 C 0 0 0.0880 -0.2886 -0.3543 N 0 0 0.7392 -1.6021 -0.1739 C 0 0 0.3288 -2.3278 1.1089 C 0 0 0.6551 -1.5448 2.2498 O 0 0 -1.3542 -0.4310 -0.6285 C 0 0 -2.1102 0.8949 -0.6251 C 0 0 2.9046 1.3076 -0.2398 H 0 0 0.2926 2.4093 -0.4883 H 0 0 1.5734 2.4738 -1.7030 H 0 0 0.1629 0.5752 -2.3139 H 0 0 1.6999 -0.0188 -1.7296 H 0 0 1.8233 -1.4438 -0.0986 H 0 0 0.5599 -2.2476 -1.0425 H 0 0 0.8841 -3.2681 1.1881 H 0 0 -0.7347 -2.5784 1.1407 H 0 0 0.1932 -0.6939 2.1577 H 0 0 -1.5202 -0.9458 -1.5833 H 0 0 -1.8238 -1.0444 0.1468 H 0 0 -1.8135 1.5402 -1.4571 H 0 0 -3.1852 0.7096 -0.7229 H 0 0 -1.9497 1.4369 0.3129 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 46 > 3.43357 > 11.31638 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 0.9834 1.8066 -1.6817 O 0 0 1.4913 1.0578 -0.5873 C 0 0 0.4080 0.7864 0.4614 C 0 0 -0.5662 -0.2793 0.1687 N 0 0 0.0187 -1.6284 0.0361 C 0 0 0.7625 -2.1217 1.2790 C 0 0 2.1138 -1.6854 1.2544 O 0 0 -1.4510 0.0007 -0.9738 C 0 0 -2.3159 1.2444 -0.7944 C 0 0 0.6395 2.6449 -1.3292 H 0 0 1.9443 0.1409 -0.9727 H 0 0 2.2969 1.6468 -0.1354 H 0 0 0.9017 0.5488 1.4105 H 0 0 -0.1322 1.7170 0.6712 H 0 0 0.6649 -1.6915 -0.8473 H 0 0 -0.8087 -2.3329 -0.1192 H 0 0 0.7728 -3.2170 1.2857 H 0 0 0.2839 -1.7807 2.2032 H 0 0 2.5409 -2.0323 2.0560 H 0 0 -0.8871 0.0686 -1.9111 H 0 0 -2.1473 -0.8394 -1.0954 H 0 0 -1.7267 2.1651 -0.8259 H 0 0 -3.0541 1.3028 -1.6014 H 0 0 -2.8615 1.2119 0.1545 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 47 > 3.45122 > 11.33403 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9873 1.9629 0.0013 O 0 0 1.2963 1.8089 -1.2315 C 0 0 0.8388 0.3607 -1.4208 C 0 0 -0.0311 -0.1470 -0.3397 N 0 0 -0.1654 -1.6162 -0.4425 C 0 0 0.1334 -2.2757 0.9023 C 0 0 1.5124 -2.1217 1.2140 O 0 0 -1.3427 0.5285 -0.3386 C 0 0 -2.2199 0.1714 0.8582 C 0 0 2.7287 1.3337 0.0031 H 0 0 1.9829 2.0886 -2.0379 H 0 0 0.4661 2.5192 -1.2568 H 0 0 0.3500 0.2505 -2.3968 H 0 0 1.7529 -0.2475 -1.4421 H 0 0 0.5409 -2.0267 -1.1762 H 0 0 -1.1627 -1.9080 -0.7935 H 0 0 -0.4616 -1.8520 1.7162 H 0 0 -0.0807 -3.3478 0.8415 H 0 0 1.6632 -2.5650 2.0662 H 0 0 -1.8886 0.3190 -1.2673 H 0 0 -1.2027 1.6131 -0.2914 H 0 0 -1.6950 0.3582 1.8008 H 0 0 -2.5402 -0.8744 0.8363 H 0 0 -3.1242 0.7894 0.8530 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 48 > 3.56133 > 11.44414 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.3917 1.4706 -1.4064 O 0 0 1.4390 1.1656 -0.3958 C 0 0 0.5159 0.0658 -0.9087 C 0 0 -0.4690 -0.2861 0.1257 N 0 0 -0.3854 -1.7067 0.5197 C 0 0 0.8127 -2.0098 1.4241 C 0 0 1.9812 -2.3034 0.6747 O 0 0 -1.8434 0.0439 -0.2940 C 0 0 -2.0812 1.5462 -0.4203 C 0 0 2.9648 2.1733 -1.0552 H 0 0 0.8803 2.0780 -0.1640 H 0 0 1.9792 0.8460 0.5010 H 0 0 1.1181 -0.7932 -1.2287 H 0 0 0.0429 0.3982 -1.8425 H 0 0 -1.2737 -1.9536 1.1151 H 0 0 -0.3938 -2.3603 -0.3615 H 0 0 1.0212 -1.1964 2.1279 H 0 0 0.5914 -2.9026 2.0187 H 0 0 2.3836 -1.4594 0.4119 H 0 0 -2.5527 -0.3170 0.4617 H 0 0 -2.0991 -0.4581 -1.2356 H 0 0 -1.4997 1.9899 -1.2336 H 0 0 -3.1388 1.7389 -0.6295 H 0 0 -1.8252 2.0640 0.5102 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 49 > 3.68815 > 11.57096 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.6820 0.6083 -1.1121 O 0 0 1.9195 1.4293 -0.2409 C 0 0 0.4440 1.4230 -0.6440 C 0 0 -0.3307 0.2784 -0.1132 N 0 0 0.0726 -1.0047 -0.7241 C 0 0 0.9204 -1.8300 0.2437 C 0 0 0.1456 -2.2539 1.3583 O 0 0 -1.7720 0.5365 -0.2997 C 0 0 -2.6425 -0.3578 0.5793 C 0 0 3.6057 0.6534 -0.8118 H 0 0 2.3129 2.4481 -0.3260 H 0 0 2.0592 1.0997 0.7938 H 0 0 0.3424 1.4824 -1.7352 H 0 0 0.0181 2.3437 -0.2247 H 0 0 0.6167 -0.8499 -1.6633 H 0 0 -0.8024 -1.6071 -0.9961 H 0 0 1.7827 -1.2754 0.6212 H 0 0 1.2998 -2.7248 -0.2608 H 0 0 -0.5943 -2.7840 1.0164 H 0 0 -2.0601 0.4335 -1.3534 H 0 0 -2.0045 1.5685 -0.0076 H 0 0 -2.3589 -0.2670 1.6334 H 0 0 -2.5773 -1.4118 0.2954 H 0 0 -3.6920 -0.0584 0.4893 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 50 > 3.88452 > 11.76733 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.2170 1.8540 -1.7273 O 0 0 1.1216 1.7298 -0.8273 C 0 0 0.8702 0.2528 -0.5283 C 0 0 -0.2242 0.0894 0.4345 N 0 0 0.1270 -0.8024 1.5554 C 0 0 0.2277 -2.3030 1.2627 C 0 0 1.3531 -2.5880 0.4475 O 0 0 -1.5063 -0.2813 -0.1830 C 0 0 -2.0968 0.8021 -1.0773 C 0 0 1.9764 1.3873 -2.5458 H 0 0 1.3816 2.2713 0.0884 H 0 0 0.2579 2.2248 -1.2776 H 0 0 0.6963 -0.3090 -1.4551 H 0 0 1.8152 -0.1449 -0.1356 H 0 0 -0.6285 -0.6616 2.3392 H 0 0 1.0707 -0.4554 1.9963 H 0 0 -0.6736 -2.6936 0.7818 H 0 0 0.3585 -2.8419 2.2074 H 0 0 1.3738 -3.5509 0.3141 H 0 0 -1.4146 -1.2069 -0.7640 H 0 0 -2.2419 -0.4721 0.6087 H 0 0 -1.5096 0.9365 -1.9906 H 0 0 -3.1109 0.5216 -1.3811 H 0 0 -2.1596 1.7605 -0.5517 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 51 > 4.02082 > 11.90363 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.5375 2.2729 -0.5493 O 0 0 1.8529 0.9191 -0.8508 C 0 0 0.5906 0.1874 -1.3023 C 0 0 -0.3684 0.0503 -0.1848 N 0 0 -0.3992 -1.3240 0.3630 C 0 0 0.8855 -1.7508 1.0774 C 0 0 1.8486 -2.2203 0.1467 O 0 0 -1.7110 0.4841 -0.6209 C 0 0 -2.6937 0.6875 0.5290 C 0 0 2.3666 2.7066 -0.2850 H 0 0 2.5877 0.9174 -1.6626 H 0 0 2.3132 0.4616 0.0284 H 0 0 0.1543 0.7733 -2.1224 H 0 0 0.8459 -0.7845 -1.7399 H 0 0 -0.6548 -2.0437 -0.4252 H 0 0 -1.1834 -1.3818 1.1245 H 0 0 0.6612 -2.5788 1.7587 H 0 0 1.3108 -0.9343 1.6701 H 0 0 2.6334 -2.4847 0.6561 H 0 0 -1.6269 1.4596 -1.1176 H 0 0 -2.1319 -0.2148 -1.3546 H 0 0 -2.2625 1.3238 1.3089 H 0 0 -3.5993 1.1805 0.1594 H 0 0 -3.0032 -0.2587 0.9814 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 52 > 4.35359 > 12.2364 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.6825 1.6602 -0.9488 O 0 0 1.4887 1.2710 -0.2780 C 0 0 0.6370 0.4448 -1.2430 C 0 0 -0.5911 -0.1567 -0.7142 N 0 0 -0.4415 -1.5416 -0.2511 C 0 0 0.3685 -1.7703 1.0239 C 0 0 1.7536 -1.8349 0.7151 O 0 0 -1.3675 0.7352 0.1495 C 0 0 -2.7955 0.2605 0.3987 C 0 0 3.2039 2.1872 -0.3196 H 0 0 1.7701 0.7060 0.6129 H 0 0 0.9673 2.1816 0.0332 H 0 0 1.2622 -0.3165 -1.7286 H 0 0 0.3489 1.1057 -2.0722 H 0 0 -0.0060 -2.1340 -1.0667 H 0 0 -1.4406 -1.9671 -0.1039 H 0 0 0.1981 -0.9982 1.7791 H 0 0 0.0875 -2.7347 1.4608 H 0 0 2.2252 -1.9976 1.5497 H 0 0 -1.4444 1.7163 -0.3366 H 0 0 -0.8722 0.8972 1.1135 H 0 0 -2.8232 -0.6306 1.0331 H 0 0 -3.3090 0.0376 -0.5424 H 0 0 -3.3635 1.0438 0.9118 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 53 > 4.74014 > 12.62295 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 1.9005 2.1870 -0.2316 O 0 0 1.1264 1.5904 -1.2657 C 0 0 0.7679 0.1505 -0.8974 C 0 0 -0.1452 0.1074 0.2553 N 0 0 0.2898 -0.8444 1.2953 C 0 0 0.1522 -2.3399 0.9882 C 0 0 1.0614 -2.7603 -0.0167 O 0 0 -1.5555 -0.0907 -0.1128 C 0 0 -2.1646 1.0754 -0.8815 C 0 0 1.3685 2.1541 0.5819 H 0 0 0.2530 2.2193 -1.4525 H 0 0 1.7367 1.5952 -2.1746 H 0 0 1.7141 -0.3504 -0.6583 H 0 0 0.3460 -0.3723 -1.7639 H 0 0 1.3314 -0.6213 1.5607 H 0 0 -0.2910 -0.6317 2.2020 H 0 0 -0.8611 -2.6077 0.6766 H 0 0 0.3698 -2.9187 1.8927 H 0 0 1.9595 -2.5663 0.3016 H 0 0 -1.6881 -1.0076 -0.6996 H 0 0 -2.1500 -0.2086 0.8023 H 0 0 -3.2437 0.9247 -0.9919 H 0 0 -1.7438 1.1599 -1.8878 H 0 0 -2.0131 2.0219 -0.3524 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 54 > 4.75579 > 12.6386 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.6979 0.6351 -0.2315 O 0 0 1.6742 1.5036 -0.6951 C 0 0 0.3330 1.1344 -0.0579 C 0 0 -0.4194 0.1102 -0.7856 N 0 0 0.2251 -1.1853 -1.0099 C 0 0 0.2859 -2.1805 0.1481 C 0 0 1.1676 -1.7494 1.1705 O 0 0 -1.8420 0.0384 -0.4375 C 0 0 -2.1956 0.0804 1.0474 C 0 0 3.5261 0.9180 -0.6551 H 0 0 1.9498 2.5213 -0.3985 H 0 0 1.6309 1.4684 -1.7889 H 0 0 0.4816 0.8533 0.9892 H 0 0 -0.2691 2.0523 -0.0657 H 0 0 1.2365 -1.0334 -1.4010 H 0 0 -0.3122 -1.6756 -1.8329 H 0 0 0.6797 -3.1307 -0.2289 H 0 0 -0.6975 -2.3990 0.5731 H 0 0 0.6874 -1.1079 1.7193 H 0 0 -2.3413 0.8892 -0.9189 H 0 0 -2.3004 -0.8498 -0.8903 H 0 0 -1.9255 1.0403 1.4986 H 0 0 -3.2768 -0.0426 1.1719 H 0 0 -1.7057 -0.7139 1.6146 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 55 > 7.59047 > 15.47328 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.7050 0.4032 -0.5800 O 0 0 1.6470 1.3468 -0.4917 C 0 0 0.4930 0.9180 -1.3938 C 0 0 -0.5007 0.0108 -0.8127 N 0 0 -0.0649 -1.3742 -0.6136 C 0 0 0.2619 -1.8491 0.8073 C 0 0 1.4133 -1.2147 1.3346 O 0 0 -1.3384 0.6119 0.2210 C 0 0 -2.7010 -0.0664 0.3248 C 0 0 3.4216 0.7232 -0.0059 H 0 0 1.3452 1.4643 0.5531 H 0 0 2.0394 2.3086 -0.8387 H 0 0 -0.0365 1.8223 -1.7207 H 0 0 0.8883 0.4693 -2.3142 H 0 0 0.7915 -1.5918 -1.2644 H 0 0 -0.8752 -2.0140 -0.9856 H 0 0 0.4575 -2.9271 0.7917 H 0 0 -0.5668 -1.6920 1.5021 H 0 0 2.1464 -1.3783 0.7172 H 0 0 -0.8399 0.6182 1.1965 H 0 0 -1.5344 1.6632 -0.0262 H 0 0 -2.6238 -1.1134 0.6306 H 0 0 -3.3190 0.4508 1.0663 H 0 0 -3.2297 -0.0296 -0.6339 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 56 > 7.71225 > 15.59506 > BEST > 57 > MMFF $$$$ APBD27 SciTegic09011323123D 24 23 0 0 0 0 999 V2000 2.4419 1.6979 -1.0128 O 0 0 1.2197 1.2469 -0.4377 C 0 0 0.6363 0.1268 -1.2957 C 0 0 -0.5646 -0.5187 -0.7906 N 0 0 -0.4155 -1.7575 -0.0353 C 0 0 0.4507 -1.7023 1.2228 C 0 0 1.8272 -1.7658 0.8765 O 0 0 -1.7107 0.3273 -0.4882 C 0 0 -1.8627 0.7691 0.9620 C 0 0 2.2426 2.0189 -1.9088 H 0 0 1.4420 0.9105 0.5774 H 0 0 0.5431 2.1046 -0.3756 H 0 0 0.4086 0.5449 -2.2858 H 0 0 1.4142 -0.6180 -1.5087 H 0 0 -0.0019 -2.5144 -0.7142 H 0 0 -1.4114 -2.1255 0.2420 H 0 0 0.2313 -2.5733 1.8494 H 0 0 0.2706 -0.8048 1.8196 H 0 0 2.3324 -1.7408 1.7069 H 0 0 -1.7039 1.2147 -1.1336 H 0 0 -2.6201 -0.2182 -0.7709 H 0 0 -0.9842 1.3115 1.3210 H 0 0 -2.7246 1.4385 1.0555 H 0 0 -2.0409 -0.0832 1.6249 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 9 24 1 0 M END > APBD27 > 30 > 57 > 8.12138 > 16.00419 > BEST > 57 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.1497 2.5881 0.8469 N 0 0 -0.0538 1.1848 1.2311 C 0 0 0.1430 0.3081 -0.0050 C 0 0 0.2565 -1.1705 0.3793 C 0 0 0.4883 -2.0651 -0.8335 C 0 0 -0.6111 -1.9987 -1.7307 O 0 0 -0.9479 2.7208 0.2271 H 0 0 -0.3339 3.1532 1.6748 H 0 0 -0.9654 0.8909 1.7628 H 0 0 0.7890 1.0605 1.9194 H 0 0 1.0514 0.6168 -0.5377 H 0 0 -0.6989 0.4481 -0.6945 H 0 0 -0.6670 -1.4769 0.8853 H 0 0 1.0830 -1.3062 1.0863 H 0 0 0.6135 -3.1069 -0.5216 H 0 0 1.3904 -1.7635 -1.3749 H 0 0 -1.4053 -2.2734 -1.2414 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 1 > 0 > -3.00844 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.6511 2.2933 1.3583 N 0 0 -0.3568 1.2843 1.0544 C 0 0 0.1778 0.2950 0.0198 C 0 0 -0.8641 -0.7796 -0.3065 C 0 0 -0.3675 -1.7620 -1.3616 C 0 0 0.7690 -2.4758 -0.8956 O 0 0 0.8867 2.8095 0.5116 H 0 0 0.2621 2.9743 2.0091 H 0 0 -1.2603 1.7761 0.6775 H 0 0 -0.6236 0.7575 1.9767 H 0 0 1.0916 -0.1777 0.4008 H 0 0 0.4496 0.8288 -0.8997 H 0 0 -1.7847 -0.3050 -0.6653 H 0 0 -1.1087 -1.3265 0.6121 H 0 0 -0.0894 -1.2393 -2.2821 H 0 0 -1.1501 -2.4868 -1.6076 H 0 0 0.5104 -2.9381 -0.0801 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 2 > 0.00075999999999965 > -3.00768 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.6445 1.6773 1.7003 N 0 0 -0.4971 1.6690 0.7936 C 0 0 -0.2616 0.7609 -0.4145 C 0 0 -0.1076 -0.7130 -0.0368 C 0 0 0.0595 -1.5916 -1.2704 C 0 0 0.1806 -2.9529 -0.8800 O 0 0 0.4750 2.3442 2.4520 H 0 0 1.4727 2.0067 1.2060 H 0 0 -1.3888 1.3423 1.3393 H 0 0 -0.6826 2.6910 0.4449 H 0 0 -1.1126 0.8700 -1.0983 H 0 0 0.6273 1.0968 -0.9635 H 0 0 0.7557 -0.8553 0.6244 H 0 0 -0.9819 -1.0517 0.5328 H 0 0 0.9519 -1.3132 -1.8402 H 0 0 -0.8095 -1.5067 -1.9302 H 0 0 0.9632 -3.0249 -0.3074 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 3 > 0.12562 > -2.88282 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.7648 2.1361 0.8831 N 0 0 0.3996 1.3719 1.3139 C 0 0 0.8659 0.3863 0.2411 C 0 0 -0.1674 -0.6979 -0.0680 C 0 0 0.3589 -1.6957 -1.0922 C 0 0 -0.6345 -2.6744 -1.3666 O 0 0 -0.5378 2.6605 0.0392 H 0 0 -0.9992 2.8264 1.5952 H 0 0 1.2157 2.0654 1.5446 H 0 0 0.1566 0.8338 2.2365 H 0 0 1.7921 -0.0882 0.5886 H 0 0 1.1175 0.9304 -0.6781 H 0 0 -0.4418 -1.2305 0.8510 H 0 0 -1.0958 -0.2542 -0.4472 H 0 0 0.6067 -1.1942 -2.0329 H 0 0 1.2567 -2.2054 -0.7281 H 0 0 -0.8404 -3.1254 -0.5301 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 4 > 0.12642 > -2.88202 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.2159 2.6362 1.2592 N 0 0 -0.2538 1.2553 1.2305 C 0 0 0.2506 0.5289 -0.0159 C 0 0 -0.2395 -0.9176 -0.0482 C 0 0 0.2589 -1.6524 -1.2857 C 0 0 -0.2059 -2.9954 -1.2688 O 0 0 -0.0944 3.1197 0.4170 H 0 0 1.2348 2.6506 1.2295 H 0 0 -1.3489 1.2526 1.2541 H 0 0 0.0933 0.7436 2.1346 H 0 0 1.3477 0.5433 -0.0361 H 0 0 -0.0956 1.0516 -0.9165 H 0 0 -1.3360 -0.9463 -0.0240 H 0 0 0.0943 -1.4525 0.8496 H 0 0 1.3528 -1.6749 -1.3114 H 0 0 -0.0962 -1.1738 -2.2041 H 0 0 -1.1779 -2.9690 -1.2638 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 5 > 0.14807 > -2.86037 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.7204 2.1217 0.6984 N 0 0 -0.3463 1.2982 1.2545 C 0 0 -0.2610 -0.1513 0.7720 C 0 0 -0.4630 -0.2929 -0.7415 C 0 0 -0.4797 -1.7526 -1.1836 C 0 0 0.7651 -2.3799 -0.9090 O 0 0 0.6681 3.0580 1.0973 H 0 0 1.6254 1.7428 0.9741 H 0 0 -1.3152 1.7283 0.9786 H 0 0 -0.2787 1.3181 2.3478 H 0 0 -1.0318 -0.7330 1.2928 H 0 0 0.7062 -0.5793 1.0633 H 0 0 0.3455 0.2294 -1.2661 H 0 0 -1.4083 0.1789 -1.0335 H 0 0 -0.6699 -1.8241 -2.2592 H 0 0 -1.2655 -2.3096 -0.6638 H 0 0 1.4546 -1.8799 -1.3780 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 6 > 0.39349 > -2.61495 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.3204 1.5029 1.8265 N 0 0 -0.0601 1.7444 0.4400 C 0 0 0.1651 0.5120 -0.4383 C 0 0 -0.7131 -0.6794 -0.0372 C 0 0 -0.5493 -1.8590 -0.9903 C 0 0 0.7841 -2.3487 -0.9665 O 0 0 0.2205 2.3654 2.3600 H 0 0 1.3066 1.2500 1.8724 H 0 0 0.5322 2.5786 0.0481 H 0 0 -1.1129 2.0441 0.4018 H 0 0 1.2237 0.2258 -0.4057 H 0 0 -0.0545 0.7857 -1.4778 H 0 0 -1.7658 -0.3744 -0.0250 H 0 0 -0.4480 -1.0007 0.9768 H 0 0 -0.7884 -1.5676 -2.0178 H 0 0 -1.2199 -2.6761 -0.7060 H 0 0 0.9844 -2.6079 -0.0510 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 7 > 0.39349 > -2.61495 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.0196 2.3531 0.7685 N 0 0 -0.0550 1.0711 1.4615 C 0 0 0.4455 -0.0723 0.5765 C 0 0 -0.4438 -0.3168 -0.6487 C 0 0 0.0594 -1.4776 -1.5008 C 0 0 0.0276 -2.6957 -0.7705 O 0 0 -0.2941 3.0937 1.4125 H 0 0 0.9360 2.5619 0.4821 H 0 0 0.5723 1.1334 2.3576 H 0 0 -1.0792 0.8677 1.7922 H 0 0 0.4860 -0.9828 1.1866 H 0 0 1.4731 0.1335 0.2510 H 0 0 -0.4855 0.5831 -1.2721 H 0 0 -1.4635 -0.5328 -0.3076 H 0 0 1.0884 -1.3028 -1.8302 H 0 0 -0.5654 -1.5963 -2.3918 H 0 0 -0.8905 -2.8423 -0.4856 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 8 > 0.42101 > -2.58743 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.0813 2.5453 1.0696 N 0 0 -0.4719 1.1951 0.6784 C 0 0 0.7673 0.3172 0.5073 C 0 0 0.4322 -1.1413 0.1918 C 0 0 -0.2465 -1.3348 -1.1587 C 0 0 -0.4134 -2.7238 -1.4155 O 0 0 0.5049 2.9565 0.3443 H 0 0 -0.9120 3.1324 1.1327 H 0 0 -1.1275 0.7760 1.4491 H 0 0 -1.0416 1.2487 -0.2545 H 0 0 1.4094 0.7234 -0.2844 H 0 0 1.3567 0.3385 1.4331 H 0 0 1.3576 -1.7310 0.2095 H 0 0 -0.1987 -1.5633 0.9841 H 0 0 0.3627 -0.9149 -1.9649 H 0 0 -1.2331 -0.8638 -1.1904 H 0 0 -0.9630 -3.0893 -0.7013 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 9 > 0.50391 > -2.50453 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.4395 2.3830 1.3492 N 0 0 0.2574 0.9563 1.1039 C 0 0 -0.4620 0.7370 -0.2266 C 0 0 -0.7603 -0.7354 -0.5138 C 0 0 0.4885 -1.5840 -0.7193 C 0 0 0.1136 -2.9043 -1.0925 O 0 0 -0.4693 2.8420 1.3968 H 0 0 0.8741 2.5157 2.2615 H 0 0 1.2415 0.4783 1.0936 H 0 0 -0.3207 0.5179 1.9245 H 0 0 0.1328 1.1562 -1.0479 H 0 0 -1.4154 1.2811 -0.2185 H 0 0 -1.3662 -1.1623 0.2952 H 0 0 -1.3847 -0.8030 -1.4138 H 0 0 1.1118 -1.1730 -1.5192 H 0 0 1.0922 -1.6482 0.1905 H 0 0 -0.4306 -3.2683 -0.3735 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 10 > 0.51697 > -2.49147 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.2437 1.2632 1.8125 N 0 0 0.5667 1.4839 0.4084 C 0 0 -0.5110 0.9229 -0.5216 C 0 0 -0.7609 -0.5825 -0.4000 C 0 0 0.4549 -1.4337 -0.7406 C 0 0 0.0792 -2.8044 -0.6961 O 0 0 -0.6458 1.7084 2.0342 H 0 0 0.9449 1.7168 2.3966 H 0 0 0.6634 2.5610 0.2316 H 0 0 1.5396 1.0356 0.1843 H 0 0 -1.4567 1.4472 -0.3332 H 0 0 -0.2328 1.1553 -1.5572 H 0 0 -1.1158 -0.8359 0.6065 H 0 0 -1.5845 -0.8580 -1.0714 H 0 0 0.8211 -1.2068 -1.7468 H 0 0 1.2641 -1.2799 -0.0212 H 0 0 0.8699 -3.3239 -0.9209 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 11 > 0.58555 > -2.42289 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.1725 2.4432 0.6664 N 0 0 -0.4384 1.1244 0.5376 C 0 0 0.6330 0.0375 0.6165 C 0 0 0.0547 -1.3823 0.5954 C 0 0 -0.6728 -1.7501 -0.6937 C 0 0 0.1797 -1.6017 -1.8198 O 0 0 -0.5448 3.1594 0.5607 H 0 0 0.8364 2.5894 -0.0931 H 0 0 -1.1712 0.9908 1.3403 H 0 0 -0.9718 1.0746 -0.4168 H 0 0 1.2016 0.1569 1.5480 H 0 0 1.3514 0.1579 -0.2039 H 0 0 0.8895 -2.0801 0.7364 H 0 0 -0.6242 -1.5178 1.4454 H 0 0 -1.5566 -1.1245 -0.8469 H 0 0 -1.0096 -2.7912 -0.6540 H 0 0 0.9566 -2.1684 -1.6756 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 12 > 0.71357 > -2.29487 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.6949 2.1751 1.1495 N 0 0 0.1330 0.8311 1.0667 C 0 0 -0.4014 0.5694 -0.3409 C 0 0 -1.1046 -0.7863 -0.4768 C 0 0 -0.1997 -1.9936 -0.2538 C 0 0 0.9039 -1.9747 -1.1475 O 0 0 1.0932 2.3180 2.0767 H 0 0 1.4667 2.2655 0.4899 H 0 0 0.9112 0.1069 1.3269 H 0 0 -0.6742 0.7361 1.8005 H 0 0 -1.1240 1.3527 -0.6051 H 0 0 0.4141 0.6394 -1.0714 H 0 0 -1.5181 -0.8426 -1.4915 H 0 0 -1.9511 -0.8352 0.2181 H 0 0 -0.7583 -2.9207 -0.4192 H 0 0 0.1866 -2.0207 0.7690 H 0 0 0.5479 -1.9592 -2.0522 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 13 > 0.71357 > -2.29487 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.8883 1.6384 1.1697 N 0 0 0.2197 1.5994 0.2234 C 0 0 1.1109 0.3742 0.4364 C 0 0 0.4094 -0.9781 0.2859 C 0 0 -0.1634 -1.2175 -1.1055 C 0 0 -0.6854 -2.5382 -1.1873 O 0 0 -1.4116 2.5036 1.0428 H 0 0 -0.5254 1.6600 2.1218 H 0 0 0.8243 2.5050 0.3472 H 0 0 -0.1738 1.6161 -0.7978 H 0 0 1.9463 0.4233 -0.2731 H 0 0 1.5563 0.4238 1.4384 H 0 0 -0.3848 -1.0864 1.0345 H 0 0 1.1283 -1.7758 0.5134 H 0 0 0.6130 -1.1152 -1.8698 H 0 0 -0.9722 -0.5190 -1.3389 H 0 0 -1.3823 -2.6195 -0.5141 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 14 > 0.72955 > -2.27889 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.7264 1.8879 0.8754 N 0 0 0.0080 0.7000 1.3198 C 0 0 -0.9859 0.2055 0.2671 C 0 0 -0.3708 -0.1749 -1.0864 C 0 0 0.6611 -1.2958 -1.0179 C 0 0 0.1057 -2.4641 -0.4317 O 0 0 0.0629 2.6352 0.6751 H 0 0 1.3204 2.2268 1.6309 H 0 0 -0.5376 0.9389 2.2397 H 0 0 0.7262 -0.0869 1.5706 H 0 0 -1.7424 0.9822 0.0950 H 0 0 -1.5258 -0.6577 0.6756 H 0 0 0.0811 0.7052 -1.5576 H 0 0 -1.1919 -0.4960 -1.7398 H 0 0 1.5352 -0.9992 -0.4314 H 0 0 1.0106 -1.5505 -2.0238 H 0 0 -0.6641 -2.7225 -0.9666 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 15 > 0.93815 > -2.07029 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.0482 2.1457 0.4543 N 0 0 -0.6378 0.9075 0.9483 C 0 0 0.3822 -0.2306 1.0253 C 0 0 1.0240 -0.6393 -0.3073 C 0 0 0.0327 -1.0963 -1.3722 C 0 0 -0.7587 -2.1772 -0.9006 O 0 0 0.2576 2.0225 -0.5097 H 0 0 -0.7620 2.8730 0.4323 H 0 0 -1.4875 0.6253 0.3182 H 0 0 -1.0348 1.0903 1.9531 H 0 0 -0.1081 -1.1049 1.4713 H 0 0 1.1836 0.0533 1.7199 H 0 0 1.7150 -1.4654 -0.0966 H 0 0 1.6303 0.1824 -0.7044 H 0 0 0.5665 -1.4283 -2.2686 H 0 0 -0.6366 -0.2842 -1.6699 H 0 0 -0.1532 -2.8947 -0.6475 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 16 > 1.10763 > -1.90081 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.5551 2.1840 1.1200 N 0 0 -0.5856 1.2761 1.1306 C 0 0 -0.5687 0.3032 -0.0511 C 0 0 0.5916 -0.6981 -0.0011 C 0 0 0.5792 -1.6703 -1.1770 C 0 0 -0.5464 -2.5343 -1.1162 O 0 0 1.4176 1.6595 1.2574 H 0 0 0.4852 2.8210 1.9127 H 0 0 -1.5028 1.8732 1.0827 H 0 0 -0.6063 0.7228 2.0760 H 0 0 -0.5303 0.8656 -0.9926 H 0 0 -1.5208 -0.2404 -0.0489 H 0 0 0.5301 -1.2637 0.9365 H 0 0 1.5482 -0.1648 -0.0073 H 0 0 1.4758 -2.2972 -1.1447 H 0 0 0.5723 -1.1429 -2.1365 H 0 0 -1.3352 -2.0087 -1.3306 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 17 > 1.11147 > -1.89697 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.3989 1.8748 1.6423 N 0 0 0.0034 0.6092 1.0321 C 0 0 -0.1347 0.7756 -0.4800 C 0 0 -0.7005 -0.4567 -1.1977 C 0 0 0.2151 -1.6768 -1.1725 C 0 0 0.2033 -2.3091 0.0984 O 0 0 1.2980 2.1712 1.2647 H 0 0 0.5399 1.7379 2.6423 H 0 0 -0.9480 0.2853 1.4667 H 0 0 0.7604 -0.1430 1.2720 H 0 0 0.8375 1.0368 -0.9172 H 0 0 -0.8066 1.6189 -0.6879 H 0 0 -0.8715 -0.1801 -2.2452 H 0 0 -1.6752 -0.7093 -0.7637 H 0 0 1.2464 -1.4035 -1.4158 H 0 0 -0.1204 -2.4124 -1.9109 H 0 0 -0.7161 -2.5577 0.2945 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 18 > 1.72298 > -1.28546 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.5245 2.1770 1.1172 N 0 0 -0.4642 0.7619 0.7643 C 0 0 0.8732 0.4433 0.0986 C 0 0 1.1009 -1.0503 -0.1681 C 0 0 0.1643 -1.6550 -1.2094 C 0 0 -1.1364 -1.8630 -0.6800 O 0 0 -1.4407 2.3879 1.5107 H 0 0 -0.4376 2.7444 0.2750 H 0 0 -0.5888 0.1621 1.6718 H 0 0 -1.2961 0.5367 0.0908 H 0 0 1.6881 0.7934 0.7460 H 0 0 0.9631 0.9989 -0.8436 H 0 0 2.1309 -1.1693 -0.5258 H 0 0 1.0181 -1.6008 0.7766 H 0 0 0.0824 -1.0111 -2.0905 H 0 0 0.5467 -2.6269 -1.5382 H 0 0 -1.0493 -2.4469 0.0926 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 19 > 1.72298 > -1.28546 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.8698 1.4371 1.1286 N 0 0 0.3756 0.6946 1.2753 C 0 0 1.1322 0.5758 -0.0484 C 0 0 0.3852 -0.1158 -1.1982 C 0 0 0.0701 -1.5864 -0.9471 C 0 0 -1.0344 -1.7136 -0.0649 O 0 0 -1.3011 1.5595 2.0437 H 0 0 -0.6723 2.3730 0.7770 H 0 0 1.0123 1.2135 2.0010 H 0 0 0.1670 -0.2953 1.6919 H 0 0 2.0726 0.0413 0.1359 H 0 0 1.4157 1.5820 -0.3841 H 0 0 1.0231 -0.0514 -2.0882 H 0 0 -0.5373 0.4317 -1.4229 H 0 0 -0.2016 -2.0700 -1.8910 H 0 0 0.9316 -2.1110 -0.5220 H 0 0 -1.1968 -2.6648 0.0546 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 20 > 1.90088 > -1.10756 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 1.1606 1.5101 0.7292 N 0 0 -0.2096 1.2926 1.1724 C 0 0 -1.0832 0.6420 0.0975 C 0 0 -0.8310 -0.8498 -0.1374 C 0 0 0.4883 -1.1764 -0.8222 C 0 0 0.5049 -2.5639 -1.1377 O 0 0 1.1642 2.1088 -0.0955 H 0 0 1.6750 2.0128 1.4511 H 0 0 -0.6430 2.2630 1.4398 H 0 0 -0.2069 0.6780 2.0789 H 0 0 -2.1284 0.7510 0.4148 H 0 0 -0.9952 1.1900 -0.8490 H 0 0 -1.6484 -1.2448 -0.7552 H 0 0 -0.8969 -1.3980 0.8109 H 0 0 0.5999 -0.6092 -1.7514 H 0 0 1.3403 -0.9742 -0.1688 H 0 0 1.3534 -2.7460 -1.5764 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 21 > 2.10359 > -0.90485 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.2753 0.9249 1.7592 N 0 0 -0.6845 0.9946 0.6648 C 0 0 -0.0094 0.9321 -0.7063 C 0 0 0.8077 -0.3304 -1.0160 C 0 0 -0.0098 -1.6180 -1.0386 C 0 0 -0.3253 -2.0554 0.2746 O 0 0 0.7333 0.0148 1.7592 H 0 0 -0.2212 0.9893 2.6471 H 0 0 -1.2265 1.9439 0.7425 H 0 0 -1.4295 0.1999 0.7696 H 0 0 -0.7829 1.0473 -1.4762 H 0 0 0.6544 1.8003 -0.8120 H 0 0 1.2559 -0.1946 -2.0080 H 0 0 1.6348 -0.4213 -0.3029 H 0 0 -0.9428 -1.4854 -1.5949 H 0 0 0.5605 -2.4160 -1.5252 H 0 0 0.5131 -2.1913 0.7479 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 22 > 2.13211 > -0.87633 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -0.1834 1.9887 -0.1087 N 0 0 -0.2128 1.2957 1.1719 C 0 0 0.6424 0.0266 1.1782 C 0 0 0.0520 -1.1648 0.4192 C 0 0 0.0471 -1.0195 -1.0966 C 0 0 -0.3361 -2.2543 -1.6921 O 0 0 -0.7038 2.8617 -0.0343 H 0 0 0.7756 2.2450 -0.3390 H 0 0 0.1638 1.9789 1.9416 H 0 0 -1.2487 1.0535 1.4322 H 0 0 1.6515 0.2445 0.8065 H 0 0 0.7647 -0.2805 2.2250 H 0 0 -0.9668 -1.3689 0.7718 H 0 0 0.6313 -2.0610 0.6779 H 0 0 -0.6595 -0.2567 -1.4325 H 0 0 1.0431 -0.7629 -1.4695 H 0 0 -1.2252 -2.4732 -1.3647 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 23 > 2.25753 > -0.75091 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.5286 1.7189 -0.1982 N 0 0 -0.0479 1.2288 1.0464 C 0 0 -0.8942 -0.0306 0.8492 C 0 0 -0.1011 -1.3267 0.6352 C 0 0 0.7005 -1.4263 -0.6572 C 0 0 -0.1302 -1.2480 -1.7942 O 0 0 -0.2160 1.9395 -0.8582 H 0 0 1.0230 2.5925 -0.0220 H 0 0 0.7521 1.0365 1.7692 H 0 0 -0.6815 2.0184 1.4662 H 0 0 -1.6145 0.1161 0.0353 H 0 0 -1.4964 -0.1662 1.7574 H 0 0 0.5710 -1.4878 1.4864 H 0 0 -0.8266 -2.1504 0.6458 H 0 0 1.5209 -0.7043 -0.6930 H 0 0 1.1479 -2.4231 -0.7301 H 0 0 -0.3918 -0.3123 -1.8232 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 24 > 2.76724 > -0.2412 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.9330 1.5650 0.0729 N 0 0 -0.2000 1.2864 0.9449 C 0 0 -0.4180 -0.2114 1.1688 C 0 0 -1.0587 -0.9635 -0.0053 C 0 0 -0.2240 -1.0762 -1.2755 C 0 0 1.0294 -1.6896 -1.0159 O 0 0 1.7837 1.1802 0.4813 H 0 0 1.0747 2.5724 0.0126 H 0 0 -0.0148 1.7654 1.9131 H 0 0 -1.1042 1.7410 0.5261 H 0 0 0.5208 -0.6944 1.4660 H 0 0 -1.0924 -0.3195 2.0286 H 0 0 -1.2751 -1.9804 0.3468 H 0 0 -2.0231 -0.5031 -0.2507 H 0 0 -0.0590 -0.1055 -1.7508 H 0 0 -0.7523 -1.7027 -2.0017 H 0 0 1.5670 -1.0572 -0.5103 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 25 > 2.76725 > -0.24119 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.1319 0.9918 1.7398 N 0 0 -0.7872 0.9803 0.6094 C 0 0 -0.0583 0.9242 -0.7330 C 0 0 0.8554 -0.2854 -0.9770 C 0 0 0.1420 -1.6338 -0.9577 C 0 0 0.1422 -2.1974 0.3463 O 0 0 0.6595 0.1209 1.7691 H 0 0 -0.4012 1.0285 2.6076 H 0 0 -1.4913 0.1480 0.7038 H 0 0 -1.3847 1.8984 0.6428 H 0 0 -0.8094 0.9627 -1.5324 H 0 0 0.5470 1.8336 -0.8439 H 0 0 1.2952 -0.1502 -1.9733 H 0 0 1.6842 -0.2812 -0.2602 H 0 0 0.6812 -2.3374 -1.6002 H 0 0 -0.8868 -1.5676 -1.3255 H 0 0 -0.4238 -1.6504 0.9135 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 26 > 3.26904 > 0.2606 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.5407 1.8949 0.0407 N 0 0 -0.2813 1.3122 1.0915 C 0 0 -0.8367 -0.0691 0.7318 C 0 0 0.2204 -1.1721 0.5800 C 0 0 0.7453 -1.3548 -0.8416 C 0 0 -0.3075 -1.7035 -1.7307 O 0 0 1.4093 1.3695 -0.0444 H 0 0 0.8148 2.8382 0.3132 H 0 0 -1.1238 1.9861 1.2834 H 0 0 0.2994 1.2541 2.0190 H 0 0 -1.5065 -0.3631 1.5508 H 0 0 -1.4657 -0.0015 -0.1636 H 0 0 -0.2500 -2.1168 0.8821 H 0 0 1.0561 -0.9987 1.2673 H 0 0 1.2239 -0.4505 -1.2224 H 0 0 1.4894 -2.1577 -0.8673 H 0 0 -0.7158 -2.5200 -1.3959 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 27 > 3.44194 > 0.4335 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 0.7650 1.8342 0.1835 N 0 0 -0.1108 1.2600 1.1944 C 0 0 -0.2853 -0.2581 1.0814 C 0 0 -1.0024 -0.7324 -0.1906 C 0 0 -0.0739 -1.0622 -1.3551 C 0 0 0.7933 -2.1290 -0.9955 O 0 0 0.3285 1.7609 -0.7337 H 0 0 1.6306 1.2988 0.1328 H 0 0 -1.0871 1.7549 1.1457 H 0 0 0.3087 1.4913 2.1799 H 0 0 0.6829 -0.7591 1.1973 H 0 0 -0.8930 -0.5709 1.9408 H 0 0 -1.7496 0.0049 -0.5052 H 0 0 -1.5463 -1.6507 0.0665 H 0 0 0.5323 -0.2050 -1.6551 H 0 0 -0.6660 -1.3828 -2.2185 H 0 0 1.3531 -2.3148 -1.7685 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 28 > 3.62414 > 0.6157 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 1.1631 0.8585 1.0720 N 0 0 -0.2910 0.9475 1.0902 C 0 0 -0.9034 0.8174 -0.3054 C 0 0 -1.0369 -0.6110 -0.8524 C 0 0 0.2771 -1.3231 -1.1521 C 0 0 0.8477 -1.8699 0.0277 O 0 0 1.5458 1.5951 0.4808 H 0 0 1.5250 1.0262 2.0097 H 0 0 -0.5663 1.9231 1.5068 H 0 0 -0.6999 0.1825 1.7587 H 0 0 -0.3530 1.4392 -1.0229 H 0 0 -1.9161 1.2397 -0.2595 H 0 0 -1.6372 -1.2061 -0.1539 H 0 0 -1.6042 -0.5441 -1.7891 H 0 0 0.1024 -2.1532 -1.8445 H 0 0 1.0030 -0.6484 -1.6161 H 0 0 0.1990 -2.4844 0.4110 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 29 > 3.89074 > 0.8823 > BEST > 30 > MMFF $$$$ APBD28 SciTegic09011323123D 17 16 0 0 0 0 999 V2000 -1.3842 -1.3425 -0.4802 N 0 0 -1.3473 -0.3372 0.5743 C 0 0 -0.6925 0.9772 0.1428 C 0 0 0.8412 1.0187 0.1957 C 0 0 1.5550 0.1624 -0.8430 C 0 0 1.5882 -1.2016 -0.4505 O 0 0 -0.4360 -1.5967 -0.7502 H 0 0 -1.8179 -0.9488 -1.3144 H 0 0 -0.8446 -0.7469 1.4569 H 0 0 -2.3831 -0.1322 0.8677 H 0 0 -1.0392 1.2677 -0.8570 H 0 0 -1.0561 1.7591 0.8229 H 0 0 1.1402 2.0615 0.0315 H 0 0 1.1724 0.7436 1.2041 H 0 0 1.0722 0.2354 -1.8223 H 0 0 2.5919 0.4959 -0.9552 H 0 0 2.0387 -1.2496 0.4098 H 0 0 1 2 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 3 12 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 17 1 0 M END > APBD28 > 31 > 30 > 4.4008 > 1.39236 > BEST > 30 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.1945 2.6793 -0.0489 N 0 0 -2.6978 1.3084 -0.0424 C 0 0 -1.1701 1.2977 -0.0360 C 0 0 -0.6269 -0.1329 -0.0378 C 0 0 0.9026 -0.1477 -0.0342 C 0 0 1.4445 -1.5754 -0.0354 C 0 0 2.9665 -1.5988 -0.0356 C 0 0 3.4053 -2.9503 -0.0365 O 0 0 -4.2125 2.6701 -0.0012 H 0 0 -2.8737 3.1648 0.7879 H 0 0 -3.0745 0.7885 -0.9297 H 0 0 -3.0843 0.7864 0.8398 H 0 0 -0.7976 1.8280 0.8496 H 0 0 -0.7916 1.8334 -0.9159 H 0 0 -0.9970 -0.6652 -0.9226 H 0 0 -1.0016 -0.6691 0.8426 H 0 0 1.2732 0.3849 0.8501 H 0 0 1.2771 0.3880 -0.9150 H 0 0 1.0729 -2.1222 -0.9111 H 0 0 1.0731 -2.1235 0.8396 H 0 0 3.3650 -1.1039 0.8557 H 0 0 3.3645 -1.1031 -0.9267 H 0 0 4.3775 -2.9344 -0.0374 H 0 0 1 2 1 0 1 9 1 0 1 10 1 0 2 3 1 0 2 11 1 0 2 12 1 0 3 4 1 0 3 13 1 0 3 14 1 0 4 5 1 0 4 15 1 0 4 16 1 0 5 6 1 0 5 17 1 0 5 18 1 0 6 7 1 0 6 19 1 0 6 20 1 0 7 8 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 1 > 0 > -3.84697 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.0566 2.5901 0.3582 N 0 0 -2.5960 1.3067 -0.1585 C 0 0 -1.1051 1.1263 0.1217 C 0 0 -0.6023 -0.2194 -0.4054 C 0 0 0.8911 -0.4036 -0.1281 C 0 0 1.3924 -1.7498 -0.6586 C 0 0 2.8867 -1.9409 -0.4238 C 0 0 3.1844 -1.9547 0.9652 O 0 0 -2.5497 3.3465 -0.0998 H 0 0 -4.0388 2.7181 0.1183 H 0 0 -2.7877 1.2594 -1.2361 H 0 0 -3.1690 0.5041 0.3179 H 0 0 -0.9203 1.1879 1.2016 H 0 0 -0.5367 1.9380 -0.3498 H 0 0 -0.7859 -0.2825 -1.4849 H 0 0 -1.1664 -1.0329 0.0669 H 0 0 1.0718 -0.3373 0.9514 H 0 0 1.4553 0.4094 -0.6011 H 0 0 1.1873 -1.8234 -1.7328 H 0 0 0.8405 -2.5552 -0.1593 H 0 0 3.4617 -1.1341 -0.8889 H 0 0 3.2235 -2.8886 -0.8559 H 0 0 2.6736 -2.6781 1.3669 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 2 > 0.43731 > -3.40966 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9727 1.7551 0.9018 N 0 0 -2.6051 1.6650 -0.5061 C 0 0 -1.1041 1.4365 -0.6923 C 0 0 -0.6243 0.0981 -0.1222 C 0 0 0.8676 -0.1146 -0.3881 C 0 0 1.3487 -1.4483 0.1794 C 0 0 2.8340 -1.6654 -0.0783 C 0 0 3.2360 -2.9227 0.4489 O 0 0 -2.4702 2.5267 1.3387 H 0 0 -3.9640 1.9783 0.9791 H 0 0 -2.8926 2.5946 -1.0095 H 0 0 -3.1688 0.8511 -0.9748 H 0 0 -0.5436 2.2583 -0.2288 H 0 0 -0.8812 1.4707 -1.7660 H 0 0 -1.1976 -0.7196 -0.5757 H 0 0 -0.8072 0.0622 0.9582 H 0 0 1.4413 0.7045 0.0623 H 0 0 1.0563 -0.0860 -1.4682 H 0 0 0.7795 -2.2765 -0.2609 H 0 0 1.1559 -1.4923 1.2586 H 0 0 3.4388 -0.8829 0.3913 H 0 0 3.0474 -1.6664 -1.1517 H 0 0 3.0599 -2.9092 1.4051 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 3 > 0.57313 > -3.27384 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.2047 1.4591 -0.8986 N 0 0 -2.5067 1.8709 0.3133 C 0 0 -0.9948 1.6572 0.2155 C 0 0 -0.5903 0.1826 0.1254 C 0 0 0.9320 0.0248 0.1351 C 0 0 1.3391 -1.4442 0.0417 C 0 0 2.8531 -1.6089 0.0530 C 0 0 3.1885 -2.9883 -0.0181 O 0 0 -3.1093 0.4532 -1.0288 H 0 0 -4.2027 1.6343 -0.7878 H 0 0 -2.9108 1.3254 1.1732 H 0 0 -2.7028 2.9354 0.4816 H 0 0 -0.5293 2.1021 1.1040 H 0 0 -0.5993 2.2021 -0.6511 H 0 0 -0.9912 -0.2630 -0.7922 H 0 0 -1.0212 -0.3683 0.9701 H 0 0 1.3407 0.4608 1.0548 H 0 0 1.3641 0.5800 -0.7062 H 0 0 0.9304 -1.8931 -0.8723 H 0 0 0.9064 -2.0126 0.8744 H 0 0 3.2822 -1.2051 0.9753 H 0 0 3.3168 -1.0949 -0.7951 H 0 0 2.8207 -3.3365 -0.8482 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 4 > 0.81792 > -3.02905 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.1303 1.6298 0.8533 N 0 0 -2.5145 1.8596 -0.4480 C 0 0 -1.0025 1.6264 -0.4257 C 0 0 -0.6127 0.1684 -0.1643 C 0 0 0.9028 -0.0244 -0.2561 C 0 0 1.2954 -1.4765 0.0080 C 0 0 2.8026 -1.6762 -0.0832 C 0 0 3.1263 -3.0333 0.1881 O 0 0 -3.0387 0.6487 1.1119 H 0 0 -4.1314 1.8105 0.7882 H 0 0 -2.7080 2.8962 -0.7449 H 0 0 -2.9857 1.2131 -1.1966 H 0 0 -0.5952 1.9373 -1.3960 H 0 0 -0.5393 2.2735 0.3300 H 0 0 -1.1096 -0.4809 -0.8953 H 0 0 -0.9538 -0.1408 0.8303 H 0 0 1.4005 0.6289 0.4708 H 0 0 1.2518 0.2745 -1.2520 H 0 0 0.9476 -1.7903 1.0001 H 0 0 0.7958 -2.1401 -0.7087 H 0 0 3.1791 -1.4221 -1.0793 H 0 0 3.3235 -1.0527 0.6500 H 0 0 2.6744 -3.5808 -0.4765 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 5 > 0.81957 > -3.0274 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.0458 1.4187 0.8290 N 0 0 -2.3103 1.9112 -0.3293 C 0 0 -0.8296 1.5314 -0.2709 C 0 0 -0.5942 0.0188 -0.3253 C 0 0 0.9009 -0.3093 -0.3355 C 0 0 1.1373 -1.8212 -0.3918 C 0 0 2.6206 -2.1708 -0.4379 C 0 0 3.2819 -1.7339 0.7412 O 0 0 -2.6459 1.8096 1.6810 H 0 0 -4.0082 1.7511 0.7853 H 0 0 -2.4004 3.0022 -0.3712 H 0 0 -2.7640 1.5100 -1.2420 H 0 0 -0.3766 1.9436 0.6396 H 0 0 -0.3189 2.0057 -1.1182 H 0 0 -1.0659 -0.3930 -1.2257 H 0 0 -1.0644 -0.4664 0.5381 H 0 0 1.3712 0.1089 0.5625 H 0 0 1.3755 0.1677 -1.2015 H 0 0 0.6438 -2.2399 -1.2764 H 0 0 0.6824 -2.2842 0.4922 H 0 0 3.1068 -1.6990 -1.2975 H 0 0 2.7556 -3.2536 -0.5252 H 0 0 2.8452 -2.1617 1.4973 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 6 > 0.83777 > -3.0092 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.2470 2.3112 -0.3350 N 0 0 -2.5180 1.0484 -0.3327 C 0 0 -1.0717 1.2713 0.1064 C 0 0 -0.2903 -0.0452 0.1259 C 0 0 1.1598 0.1773 0.5612 C 0 0 1.9549 -1.1208 0.7028 C 0 0 2.1581 -1.8609 -0.6134 C 0 0 3.0002 -2.9879 -0.4034 O 0 0 -2.8082 2.9600 -0.9873 H 0 0 -4.1929 2.1546 -0.6807 H 0 0 -2.5462 0.6113 -1.3368 H 0 0 -3.0156 0.3507 0.3493 H 0 0 -1.0533 1.7224 1.1066 H 0 0 -0.5799 1.9770 -0.5752 H 0 0 -0.3177 -0.4927 -0.8740 H 0 0 -0.7760 -0.7497 0.8118 H 0 0 1.1686 0.6916 1.5302 H 0 0 1.6634 0.8407 -0.1525 H 0 0 1.4664 -1.7852 1.4265 H 0 0 2.9376 -0.8909 1.1339 H 0 0 2.6399 -1.2149 -1.3536 H 0 0 1.2124 -2.2185 -1.0306 H 0 0 2.5614 -3.5639 0.2457 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 7 > 0.95701 > -2.88996 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.6307 2.3459 -0.6704 N 0 0 -2.6579 1.3612 0.4044 C 0 0 -1.2558 0.8985 0.8058 C 0 0 -0.5303 0.1197 -0.2956 C 0 0 0.8203 -0.4069 0.1965 C 0 0 1.5479 -1.1842 -0.9043 C 0 0 2.9135 -1.6863 -0.4485 C 0 0 2.7838 -2.5999 0.6316 O 0 0 -2.2616 1.9217 -1.5200 H 0 0 -3.5845 2.6301 -0.8903 H 0 0 -3.2668 0.5026 0.1003 H 0 0 -3.1442 1.8127 1.2760 H 0 0 -1.3487 0.2602 1.6936 H 0 0 -0.6518 1.7645 1.1048 H 0 0 -0.3679 0.7631 -1.1678 H 0 0 -1.1542 -0.7209 -0.6226 H 0 0 0.6637 -1.0538 1.0678 H 0 0 1.4439 0.4335 0.5249 H 0 0 1.6783 -0.5445 -1.7847 H 0 0 0.9282 -2.0382 -1.2035 H 0 0 3.5454 -0.8554 -0.1197 H 0 0 3.4266 -2.1969 -1.2696 H 0 0 2.2239 -3.3346 0.3280 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 8 > 1.08646 > -2.76051 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.7311 2.2264 0.9117 N 0 0 -2.4457 1.1607 -0.0419 C 0 0 -0.9749 0.7527 0.0415 C 0 0 -0.6554 -0.3608 -0.9592 C 0 0 0.8294 -0.7352 -1.0010 C 0 0 1.3330 -1.3681 0.3004 C 0 0 2.7667 -1.8717 0.1759 C 0 0 3.6432 -0.7817 -0.0707 O 0 0 -2.5412 1.9002 1.8584 H 0 0 -3.7248 2.4503 0.8806 H 0 0 -3.0898 0.3006 0.1715 H 0 0 -2.6829 1.5134 -1.0513 H 0 0 -0.3369 1.6219 -0.1620 H 0 0 -0.7495 0.4151 1.0598 H 0 0 -1.2526 -1.2509 -0.7263 H 0 0 -0.9532 -0.0354 -1.9639 H 0 0 1.4231 0.1551 -1.2407 H 0 0 0.9785 -1.4451 -1.8241 H 0 0 0.6832 -2.2049 0.5806 H 0 0 1.2897 -0.6255 1.1050 H 0 0 2.8597 -2.5923 -0.6428 H 0 0 3.0748 -2.3572 1.1073 H 0 0 4.5416 -1.1475 -0.1379 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 9 > 1.19209 > -2.65488 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.6940 2.3173 0.9092 N 0 0 -2.3924 1.3626 -0.1510 C 0 0 -0.9877 0.7890 0.0348 C 0 0 -0.6583 -0.2264 -1.0625 C 0 0 0.7796 -0.7503 -0.9965 C 0 0 1.0674 -1.5785 0.2597 C 0 0 2.4530 -2.2156 0.2214 C 0 0 3.4671 -1.2218 0.1733 O 0 0 -2.0261 3.0865 0.8788 H 0 0 -3.6114 2.7287 0.7425 H 0 0 -2.4726 1.8628 -1.1224 H 0 0 -3.1342 0.5572 -0.1278 H 0 0 -0.9198 0.3109 1.0189 H 0 0 -0.2492 1.6003 0.0154 H 0 0 -0.8047 0.2452 -2.0423 H 0 0 -1.3591 -1.0686 -1.0102 H 0 0 1.4778 0.0932 -1.0584 H 0 0 0.9565 -1.3725 -1.8827 H 0 0 0.3143 -2.3678 0.3645 H 0 0 1.0002 -0.9331 1.1426 H 0 0 2.5630 -2.8593 -0.6569 H 0 0 2.6161 -2.8296 1.1128 H 0 0 3.3615 -0.6574 0.9581 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 10 > 1.29418 > -2.55279 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.1573 0.9715 0.5096 N 0 0 -2.4129 1.4535 -0.6475 C 0 0 -0.9175 1.5832 -0.3524 C 0 0 -0.2476 0.2407 -0.0398 C 0 0 1.2587 0.4126 0.1727 C 0 0 1.9617 -0.8782 0.5933 C 0 0 1.9384 -1.9639 -0.4755 C 0 0 2.7130 -3.0762 -0.0446 O 0 0 -3.0376 1.6182 1.2881 H 0 0 -4.1530 0.9651 0.2927 H 0 0 -2.8076 2.4319 -0.9429 H 0 0 -2.5706 0.7694 -1.4883 H 0 0 -0.7637 2.2772 0.4836 H 0 0 -0.4315 2.0325 -1.2274 H 0 0 -0.4323 -0.4520 -0.8685 H 0 0 -0.6918 -0.2003 0.8600 H 0 0 1.4271 1.1645 0.9537 H 0 0 1.7204 0.8003 -0.7435 H 0 0 1.5183 -1.2647 1.5194 H 0 0 3.0059 -0.6499 0.8421 H 0 0 2.3685 -1.5979 -1.4127 H 0 0 0.9227 -2.3165 -0.6763 H 0 0 2.3195 -3.4040 0.7821 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 11 > 1.3484 > -2.49857 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1955 1.8663 1.4111 N 0 0 -2.5349 1.4608 0.0525 C 0 0 -1.2887 1.1897 -0.7923 C 0 0 -0.4577 0.0093 -0.2773 C 0 0 0.7421 -0.2598 -1.1893 C 0 0 1.5448 -1.4972 -0.7862 C 0 0 2.2395 -1.3640 0.5634 C 0 0 3.0252 -2.5229 0.8144 O 0 0 -1.6310 2.7144 1.3851 H 0 0 -3.0480 2.1047 1.9161 H 0 0 -3.1237 2.2550 -0.4196 H 0 0 -3.1639 0.5649 0.0900 H 0 0 -0.6645 2.0914 -0.8331 H 0 0 -1.6093 0.9828 -1.8210 H 0 0 -1.0879 -0.8866 -0.2259 H 0 0 -0.1088 0.2220 0.7387 H 0 0 1.4008 0.6171 -1.2029 H 0 0 0.3863 -0.4035 -2.2170 H 0 0 2.3007 -1.6942 -1.5570 H 0 0 0.8976 -2.3830 -0.7786 H 0 0 1.5152 -1.2766 1.3777 H 0 0 2.8960 -0.4885 0.5897 H 0 0 3.6888 -2.5860 0.1065 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 12 > 1.39694 > -2.45003 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.8017 2.4651 -0.8183 N 0 0 -1.9297 1.8059 0.4754 C 0 0 -2.1624 0.2994 0.3396 C 0 0 -1.0520 -0.4880 -0.3661 C 0 0 0.3030 -0.3946 0.3381 C 0 0 1.3402 -1.2912 -0.3365 C 0 0 2.6939 -1.2036 0.3562 C 0 0 3.6318 -2.0372 -0.3113 O 0 0 -1.6647 3.4649 -0.6745 H 0 0 -0.9644 2.1326 -1.2942 H 0 0 -1.0421 2.0088 1.0832 H 0 0 -2.7828 2.2451 1.0045 H 0 0 -3.1023 0.1300 -0.2016 H 0 0 -2.3086 -0.1191 1.3435 H 0 0 -1.3605 -1.5403 -0.4101 H 0 0 -0.9544 -0.1534 -1.4055 H 0 0 0.6628 0.6403 0.3242 H 0 0 0.1925 -0.6877 1.3890 H 0 0 0.9979 -2.3335 -0.3361 H 0 0 1.4541 -1.0131 -1.3918 H 0 0 2.6284 -1.5225 1.4014 H 0 0 3.0778 -0.1790 0.3334 H 0 0 3.2932 -2.9479 -0.2735 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 13 > 1.43054 > -2.41643 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.6833 2.5736 -0.0295 N 0 0 -1.9410 1.3999 0.7953 C 0 0 -2.0559 0.1250 -0.0430 C 0 0 -0.8175 -0.2296 -0.8748 C 0 0 0.4287 -0.4955 -0.0267 C 0 0 1.6006 -0.9611 -0.8969 C 0 0 2.8667 -1.1957 -0.0803 C 0 0 2.6717 -2.2320 0.8716 O 0 0 -2.4379 2.6912 -0.7043 H 0 0 -1.6901 3.4073 0.5564 H 0 0 -2.8780 1.5504 1.3433 H 0 0 -1.1481 1.2993 1.5429 H 0 0 -2.9126 0.2192 -0.7228 H 0 0 -2.2872 -0.7126 0.6268 H 0 0 -0.6100 0.5667 -1.5992 H 0 0 -1.0497 -1.1281 -1.4604 H 0 0 0.2001 -1.2564 0.7287 H 0 0 0.7211 0.4160 0.5063 H 0 0 1.8074 -0.2120 -1.6699 H 0 0 1.3184 -1.8919 -1.4036 H 0 0 3.1588 -0.2881 0.4572 H 0 0 3.6959 -1.4829 -0.7346 H 0 0 2.4179 -3.0338 0.3836 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 14 > 1.52625 > -2.32072 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8133 2.2437 0.0741 N 0 0 -2.6071 0.9235 -0.5089 C 0 0 -1.1215 0.5764 -0.6338 C 0 0 -0.4182 0.4555 0.7225 C 0 0 1.0803 0.1589 0.6051 C 0 0 1.3850 -1.2197 0.0212 C 0 0 2.8801 -1.5143 0.0364 C 0 0 3.1223 -2.8081 -0.5001 O 0 0 -2.3632 2.9496 -0.5071 H 0 0 -3.8085 2.4629 0.0722 H 0 0 -3.0665 0.8987 -1.5032 H 0 0 -3.1162 0.1736 0.1060 H 0 0 -0.6148 1.3313 -1.2480 H 0 0 -1.0453 -0.3737 -1.1744 H 0 0 -0.9016 -0.3263 1.3210 H 0 0 -0.5305 1.3937 1.2787 H 0 0 1.5199 0.2263 1.6081 H 0 0 1.5622 0.9342 -0.0030 H 0 0 1.0196 -1.2938 -1.0093 H 0 0 0.8570 -1.9979 0.5861 H 0 0 3.2710 -1.4955 1.0585 H 0 0 3.4367 -0.7823 -0.5577 H 0 0 2.7915 -2.8126 -1.4144 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 15 > 1.53979 > -2.30718 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1808 2.1662 0.9921 N 0 0 -2.5022 1.0182 0.1532 C 0 0 -1.3524 0.6587 -0.7896 C 0 0 -0.0871 0.2088 -0.0510 C 0 0 1.0084 -0.2060 -1.0366 C 0 0 2.3362 -0.5559 -0.3557 C 0 0 2.2723 -1.7650 0.5717 C 0 0 1.8138 -2.9157 -0.1230 O 0 0 -1.9790 2.9744 0.4049 H 0 0 -2.9952 2.4148 1.5521 H 0 0 -3.3946 1.2485 -0.4392 H 0 0 -2.7449 0.1617 0.7914 H 0 0 -1.1200 1.5160 -1.4339 H 0 0 -1.6891 -0.1493 -1.4510 H 0 0 -0.3376 -0.6317 0.6059 H 0 0 0.2861 1.0206 0.5840 H 0 0 1.1922 0.6195 -1.7357 H 0 0 0.6628 -1.0542 -1.6395 H 0 0 2.7043 0.3112 0.2049 H 0 0 3.0681 -0.7611 -1.1470 H 0 0 1.6036 -1.5851 1.4182 H 0 0 3.2655 -1.9831 0.9777 H 0 0 2.4207 -3.0695 -0.8670 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 16 > 1.55569 > -2.29128 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.4501 2.8235 -0.2082 N 0 0 -1.6216 1.7443 0.3189 C 0 0 -1.7486 0.5026 -0.5633 C 0 0 -0.9754 -0.7051 -0.0240 C 0 0 0.5430 -0.5087 -0.0303 C 0 0 1.2664 -1.7855 0.4105 C 0 0 2.7786 -1.6067 0.4932 C 0 0 3.3377 -1.3801 -0.7926 O 0 0 -3.4273 2.5338 -0.2159 H 0 0 -2.3958 3.6267 0.4168 H 0 0 -1.9328 1.5153 1.3438 H 0 0 -0.5841 2.0899 0.3518 H 0 0 -1.4084 0.7299 -1.5816 H 0 0 -2.8063 0.2194 -0.6408 H 0 0 -1.2255 -1.5749 -0.6444 H 0 0 -1.3156 -0.9348 0.9930 H 0 0 0.8187 0.3090 0.6447 H 0 0 0.8660 -0.2246 -1.0383 H 0 0 1.0355 -2.5874 -0.3011 H 0 0 0.8930 -2.0953 1.3936 H 0 0 3.2354 -2.5165 0.8949 H 0 0 3.0512 -0.7750 1.1511 H 0 0 3.0660 -0.4929 -1.0816 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 17 > 1.68441 > -2.16256 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.2194 2.0959 1.1616 N 0 0 -1.7507 0.8165 0.6398 C 0 0 -1.1756 0.9976 -0.7642 C 0 0 -0.7457 -0.3199 -1.4181 C 0 0 0.3333 -1.1137 -0.6743 C 0 0 1.6443 -0.3410 -0.4987 C 0 0 2.7420 -1.2049 0.1120 C 0 0 2.3707 -1.6037 1.4236 O 0 0 -2.9547 2.4638 0.5592 H 0 0 -2.6453 1.9517 2.0762 H 0 0 -0.9895 0.4238 1.3207 H 0 0 -2.5838 0.1055 0.6198 H 0 0 -0.3301 1.6955 -0.7376 H 0 0 -1.9335 1.4602 -1.4101 H 0 0 -1.6282 -0.9615 -1.5346 H 0 0 -0.3887 -0.1020 -2.4325 H 0 0 -0.0479 -1.4384 0.3003 H 0 0 0.5327 -2.0292 -1.2456 H 0 0 1.9840 0.0361 -1.4700 H 0 0 1.4717 0.5215 0.1549 H 0 0 2.9192 -2.1000 -0.4928 H 0 0 3.6742 -0.6348 0.1766 H 0 0 3.0981 -2.1457 1.7738 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 18 > 1.74008 > -2.10689 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.8136 2.5998 0.3797 N 0 0 -1.4083 1.3608 -0.2758 C 0 0 -1.4712 0.1964 0.7117 C 0 0 -1.1485 -1.1586 0.0729 C 0 0 0.2409 -1.2849 -0.5603 C 0 0 1.3848 -1.0600 0.4334 C 0 0 2.7485 -1.3386 -0.1886 C 0 0 2.9944 -0.4230 -1.2462 O 0 0 -2.7728 2.5138 0.7132 H 0 0 -1.8154 3.3572 -0.3022 H 0 0 -0.3908 1.4885 -0.6573 H 0 0 -2.0668 1.1699 -1.1300 H 0 0 -2.4821 0.1343 1.1358 H 0 0 -0.7968 0.3822 1.5562 H 0 0 -1.9001 -1.3751 -0.6968 H 0 0 -1.2607 -1.9367 0.8383 H 0 0 0.3308 -0.5913 -1.4038 H 0 0 0.3286 -2.2940 -0.9828 H 0 0 1.2497 -1.7096 1.3056 H 0 0 1.3631 -0.0212 0.7816 H 0 0 2.7985 -2.3579 -0.5847 H 0 0 3.5347 -1.2152 0.5630 H 0 0 3.8720 -0.6338 -1.6080 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 19 > 1.74009 > -2.10688 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8574 2.4275 -0.5954 N 0 0 -1.7413 1.4932 -0.6973 C 0 0 -1.6303 0.6640 0.5818 C 0 0 -0.5425 -0.4135 0.5111 C 0 0 0.8722 0.1614 0.4028 C 0 0 1.9651 -0.8986 0.5501 C 0 0 1.9695 -1.9312 -0.5703 C 0 0 3.0813 -2.8040 -0.4120 O 0 0 -2.7035 3.0618 0.1874 H 0 0 -2.8889 3.0085 -1.4322 H 0 0 -0.8219 2.0602 -0.8734 H 0 0 -1.9026 0.8374 -1.5593 H 0 0 -2.5893 0.1658 0.7746 H 0 0 -1.4388 1.3205 1.4400 H 0 0 -0.7478 -1.0747 -0.3385 H 0 0 -0.6116 -1.0285 1.4169 H 0 0 1.0163 0.9137 1.1879 H 0 0 0.9994 0.6747 -0.5571 H 0 0 1.8702 -1.4065 1.5179 H 0 0 2.9429 -0.4008 0.5760 H 0 0 2.0593 -1.4462 -1.5471 H 0 0 1.0594 -2.5380 -0.5686 H 0 0 2.9903 -3.2398 0.4525 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 20 > 1.74463 > -2.10234 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.0281 1.5477 -1.5047 N 0 0 -2.3441 1.1850 -0.1285 C 0 0 -1.2836 0.2629 0.4774 C 0 0 0.0924 0.9272 0.5901 C 0 0 1.1158 0.0764 1.3495 C 0 0 1.4169 -1.2950 0.7436 C 0 0 1.9637 -1.2306 -0.6768 C 0 0 2.3238 -2.5364 -1.1107 O 0 0 -1.9639 0.7057 -2.0753 H 0 0 -2.7914 2.0999 -1.8931 H 0 0 -3.3155 0.6788 -0.1071 H 0 0 -2.4366 2.0960 0.4727 H 0 0 -1.2141 -0.6510 -0.1243 H 0 0 -1.6204 -0.0402 1.4765 H 0 0 -0.0143 1.8816 1.1210 H 0 0 0.4804 1.1706 -0.4052 H 0 0 0.7640 -0.0682 2.3786 H 0 0 2.0516 0.6445 1.4221 H 0 0 0.5244 -1.9314 0.7672 H 0 0 2.1484 -1.8089 1.3808 H 0 0 2.8587 -0.6027 -0.7218 H 0 0 1.2262 -0.8322 -1.3795 H 0 0 1.5219 -3.0857 -1.0815 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 21 > 1.84889 > -1.99808 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0667 2.6293 -0.0193 N 0 0 -1.9311 1.6054 0.5541 C 0 0 -2.0313 0.3711 -0.3448 C 0 0 -0.7029 -0.3386 -0.6362 C 0 0 -0.0160 -0.8753 0.6222 C 0 0 1.1878 -1.7682 0.3168 C 0 0 2.3332 -1.0351 -0.3703 C 0 0 3.4467 -1.9093 -0.5082 O 0 0 -1.4287 2.9146 -0.9283 H 0 0 -1.0876 3.4596 0.5712 H 0 0 -2.9336 2.0252 0.6945 H 0 0 -1.5596 1.3298 1.5460 H 0 0 -2.4859 0.6594 -1.3014 H 0 0 -2.7226 -0.3431 0.1199 H 0 0 -0.0326 0.3429 -1.1713 H 0 0 -0.9073 -1.1741 -1.3173 H 0 0 -0.7381 -1.4606 1.2047 H 0 0 0.3081 -0.0446 1.2593 H 0 0 0.8776 -2.6228 -0.2973 H 0 0 1.5571 -2.2012 1.2552 H 0 0 2.6547 -0.1723 0.2212 H 0 0 2.0523 -0.6844 -1.3676 H 0 0 3.1584 -2.6678 -1.0442 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 22 > 1.96341 > -1.88356 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -3.1168 2.0895 0.4007 N 0 0 -2.3486 0.8568 0.2728 C 0 0 -0.9067 1.1690 -0.1241 C 0 0 -0.0790 -0.1130 -0.2545 C 0 0 1.3670 0.1984 -0.6441 C 0 0 2.2152 -1.0396 -0.9613 C 0 0 2.4640 -1.9551 0.2323 C 0 0 1.3124 -2.7400 0.5019 O 0 0 -3.1291 2.5807 -0.4923 H 0 0 -4.0869 1.8623 0.6151 H 0 0 -2.8179 0.2129 -0.4792 H 0 0 -2.3693 0.3230 1.2290 H 0 0 -0.8929 1.7114 -1.0780 H 0 0 -0.4482 1.8247 0.6269 H 0 0 -0.5326 -0.7670 -1.0086 H 0 0 -0.1021 -0.6465 0.7019 H 0 0 1.8470 0.7754 0.1559 H 0 0 1.3654 0.8402 -1.5343 H 0 0 1.7390 -1.6039 -1.7720 H 0 0 3.1858 -0.6885 -1.3321 H 0 0 2.7256 -1.3811 1.1269 H 0 0 3.2865 -2.6407 0.0043 H 0 0 1.5242 -3.3058 1.2638 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 23 > 2.04842 > -1.79855 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9888 2.2206 0.3236 N 0 0 -2.2535 0.9620 0.3604 C 0 0 -0.8631 1.1420 -0.2466 C 0 0 -0.0764 -0.1718 -0.2271 C 0 0 1.3196 0.0098 -0.8252 C 0 0 2.1064 -1.2954 -0.9982 C 0 0 2.4751 -1.9865 0.3098 C 0 0 1.3496 -2.6670 0.8438 O 0 0 -3.8917 2.0978 0.7799 H 0 0 -2.4893 2.9261 0.8636 H 0 0 -2.1729 0.6191 1.3978 H 0 0 -2.8138 0.2051 -0.1989 H 0 0 -0.9535 1.4991 -1.2804 H 0 0 -0.3087 1.9069 0.3119 H 0 0 -0.6243 -0.9355 -0.7919 H 0 0 0.0025 -0.5203 0.8083 H 0 0 1.2254 0.4776 -1.8134 H 0 0 1.8976 0.7054 -0.2044 H 0 0 1.5321 -1.9800 -1.6337 H 0 0 3.0339 -1.0534 -1.5312 H 0 0 3.2556 -2.7315 0.1244 H 0 0 2.8456 -1.2691 1.0488 H 0 0 1.6377 -3.0919 1.6696 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 24 > 2.04914 > -1.79783 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.0885 1.7250 0.7379 N 0 0 -1.8180 0.2928 0.7219 C 0 0 -1.5467 -0.2223 -0.6929 C 0 0 -0.3537 0.4227 -1.4094 C 0 0 0.9932 0.3144 -0.6873 C 0 0 1.4436 -1.1312 -0.4561 C 0 0 2.8471 -1.2064 0.1367 C 0 0 2.8924 -0.5830 1.4125 O 0 0 -2.8975 1.9281 0.1523 H 0 0 -2.3394 2.0117 1.6831 H 0 0 -2.6852 -0.2364 1.1326 H 0 0 -0.9711 0.0754 1.3803 H 0 0 -2.4417 -0.0646 -1.3090 H 0 0 -1.4030 -1.3084 -0.6495 H 0 0 -0.5680 1.4837 -1.5870 H 0 0 -0.2606 -0.0359 -2.4020 H 0 0 0.9501 0.8540 0.2654 H 0 0 1.7462 0.8288 -1.2978 H 0 0 1.4259 -1.6810 -1.4040 H 0 0 0.7446 -1.6238 0.2289 H 0 0 3.5736 -0.7088 -0.5132 H 0 0 3.1572 -2.2498 0.2536 H 0 0 2.2437 -1.0319 1.9811 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 25 > 2.05983 > -1.78714 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8275 1.6172 0.9321 N 0 0 -2.2182 1.8595 -0.3700 C 0 0 -0.8287 1.2267 -0.4778 C 0 0 -0.8583 -0.3018 -0.3718 C 0 0 0.4956 -0.9579 -0.6651 C 0 0 1.5660 -0.6355 0.3826 C 0 0 2.8959 -1.3258 0.0945 C 0 0 2.7839 -2.7343 0.2376 O 0 0 -2.2369 2.0076 1.6651 H 0 0 -3.7170 2.1114 0.9869 H 0 0 -2.1347 2.9402 -0.5293 H 0 0 -2.8724 1.4630 -1.1539 H 0 0 -0.1798 1.6476 0.2991 H 0 0 -0.3940 1.5132 -1.4433 H 0 0 -1.5886 -0.6943 -1.0904 H 0 0 -1.1995 -0.6064 0.6246 H 0 0 0.8454 -0.6518 -1.6585 H 0 0 0.3386 -2.0421 -0.7055 H 0 0 1.2025 -0.9472 1.3690 H 0 0 1.7416 0.4448 0.4166 H 0 0 3.6501 -0.9828 0.8096 H 0 0 3.2594 -1.0976 -0.9128 H 0 0 2.2604 -3.0676 -0.5103 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 26 > 2.15814 > -1.68883 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.7138 0.9760 1.7129 N 0 0 -2.1700 0.8087 0.3387 C 0 0 -1.1802 1.3967 -0.6692 C 0 0 0.2291 0.7914 -0.6354 C 0 0 0.2517 -0.7049 -0.9577 C 0 0 1.6690 -1.2607 -1.1415 C 0 0 2.5443 -1.1821 0.1052 C 0 0 1.9387 -1.8600 1.1963 O 0 0 -1.5885 1.9671 1.9147 H 0 0 -2.4337 0.6418 2.3520 H 0 0 -3.1368 1.3113 0.2222 H 0 0 -2.3377 -0.2541 0.1383 H 0 0 -1.0956 2.4780 -0.5004 H 0 0 -1.5961 1.2759 -1.6772 H 0 0 0.6832 0.9743 0.3447 H 0 0 0.8450 1.3256 -1.3696 H 0 0 -0.3060 -0.8810 -1.8858 H 0 0 -0.2609 -1.2691 -0.1708 H 0 0 2.1671 -0.7391 -1.9669 H 0 0 1.5746 -2.3131 -1.4368 H 0 0 2.7246 -0.1451 0.4022 H 0 0 3.5183 -1.6437 -0.0869 H 0 0 1.7887 -2.7808 0.9221 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 27 > 2.16368 > -1.68329 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.3533 1.7960 1.4110 N 0 0 -2.0924 1.1884 0.3114 C 0 0 -1.2995 1.2173 -0.9969 C 0 0 0.0490 0.4865 -0.9643 C 0 0 -0.0814 -1.0095 -0.6673 C 0 0 1.2316 -1.7786 -0.8576 C 0 0 2.3546 -1.3527 0.0825 C 0 0 1.9580 -1.4797 1.4402 O 0 0 -1.1330 2.7644 1.1827 H 0 0 -1.9437 1.8242 2.2412 H 0 0 -3.0314 1.7353 0.1701 H 0 0 -2.3594 0.1607 0.5768 H 0 0 -1.1194 2.2613 -1.2846 H 0 0 -1.9208 0.7839 -1.7905 H 0 0 0.7061 0.9623 -0.2280 H 0 0 0.5289 0.6174 -1.9422 H 0 0 -0.8315 -1.4453 -1.3387 H 0 0 -0.4473 -1.1616 0.3542 H 0 0 1.5712 -1.6801 -1.8951 H 0 0 1.0183 -2.8416 -0.6890 H 0 0 2.6511 -0.3147 -0.0934 H 0 0 3.2387 -1.9789 -0.0761 H 0 0 1.7046 -2.4071 1.5856 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 28 > 2.16391 > -1.68306 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.7699 1.0454 -1.6521 N 0 0 -2.2311 0.5870 -0.3477 C 0 0 -1.3314 1.0844 0.7857 C 0 0 0.1373 0.6498 0.6979 C 0 0 0.3223 -0.8691 0.7429 C 0 0 1.7893 -1.2943 0.8792 C 0 0 2.6768 -0.8857 -0.2921 C 0 0 2.1751 -1.4027 -1.5159 O 0 0 -2.4360 0.7568 -2.3673 H 0 0 -1.7517 2.0642 -1.6713 H 0 0 -2.2848 -0.5062 -0.3446 H 0 0 -3.2493 0.9566 -0.1813 H 0 0 -1.7492 0.7386 1.7395 H 0 0 -1.3655 2.1812 0.8161 H 0 0 0.6754 1.1017 1.5405 H 0 0 0.5862 1.0585 -0.2140 H 0 0 -0.1075 -1.3289 -0.1540 H 0 0 -0.2304 -1.2735 1.5999 H 0 0 1.8086 -2.3877 0.9681 H 0 0 2.2073 -0.8895 1.8082 H 0 0 3.6924 -1.2689 -0.1490 H 0 0 2.7453 0.2023 -0.3810 H 0 0 2.1256 -2.3697 -1.4269 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 29 > 2.16423 > -1.68274 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8373 1.8597 -0.1420 N 0 0 -2.3314 0.6475 0.4906 C 0 0 -0.8060 0.6485 0.6208 C 0 0 -0.0789 0.5853 -0.7262 C 0 0 1.4480 0.6045 -0.5942 C 0 0 2.0642 -0.5515 0.1950 C 0 0 1.7511 -1.9254 -0.3836 C 0 0 2.4609 -2.9228 0.3405 O 0 0 -2.5192 1.9055 -1.1087 H 0 0 -3.8549 1.8175 -0.1837 H 0 0 -2.6620 -0.2292 -0.0773 H 0 0 -2.7704 0.5715 1.4914 H 0 0 -0.5265 -0.2195 1.2287 H 0 0 -0.4823 1.5388 1.1743 H 0 0 -0.3654 1.4468 -1.3406 H 0 0 -0.3970 -0.3062 -1.2786 H 0 0 1.7516 1.5475 -0.1226 H 0 0 1.8807 0.6125 -1.6025 H 0 0 1.7511 -0.5126 1.2449 H 0 0 3.1536 -0.4190 0.2200 H 0 0 2.0602 -1.9869 -1.4315 H 0 0 0.6841 -2.1589 -0.3236 H 0 0 2.1728 -2.8716 1.2679 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 30 > 2.29791 > -1.54906 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 0.6087 1.5263 2.5908 N 0 0 -0.0312 2.1172 1.4217 C 0 0 0.4245 1.4528 0.1204 C 0 0 0.0095 -0.0189 0.0218 C 0 0 0.5026 -0.7049 -1.2565 C 0 0 0.0059 -0.0978 -2.5737 C 0 0 -1.5104 -0.0266 -2.7200 C 0 0 -2.0927 -1.3199 -2.6520 O 0 0 1.6202 1.6250 2.5147 H 0 0 0.3323 2.0423 3.4250 H 0 0 0.2125 3.1847 1.3847 H 0 0 -1.1186 2.0328 1.5240 H 0 0 1.5140 1.5378 0.0220 H 0 0 -0.0131 2.0152 -0.7123 H 0 0 -1.0807 -0.1027 0.0968 H 0 0 0.4193 -0.5737 0.8745 H 0 0 0.2145 -1.7625 -1.2158 H 0 0 1.5999 -0.6919 -1.2643 H 0 0 0.4050 -0.7154 -3.3883 H 0 0 0.4285 0.9044 -2.7055 H 0 0 -1.7634 0.3976 -3.6969 H 0 0 -1.9687 0.6110 -1.9581 H 0 0 -2.0015 -1.6376 -1.7381 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 31 > 2.49682 > -1.35015 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8674 1.3832 -0.2035 N 0 0 -1.9823 0.6897 0.7242 C 0 0 -0.5389 1.1897 0.6321 C 0 0 0.1467 0.9971 -0.7260 C 0 0 0.1944 -0.4434 -1.2453 C 0 0 0.8611 -1.4585 -0.3161 C 0 0 2.3219 -1.1460 -0.0169 C 0 0 2.8774 -2.1779 0.7892 O 0 0 -2.5945 1.1748 -1.1628 H 0 0 -3.8153 1.0239 -0.0965 H 0 0 -2.0328 -0.3891 0.5454 H 0 0 -2.3475 0.8602 1.7430 H 0 0 0.0521 0.6925 1.4104 H 0 0 -0.5157 2.2594 0.8784 H 0 0 1.1678 1.3912 -0.6566 H 0 0 -0.3549 1.6188 -1.4777 H 0 0 0.7236 -0.4444 -2.2067 H 0 0 -0.8240 -0.7852 -1.4643 H 0 0 0.7988 -2.4514 -0.7800 H 0 0 0.3050 -1.5492 0.6243 H 0 0 2.4241 -0.2077 0.5351 H 0 0 2.9102 -1.0710 -0.9370 H 0 0 2.8112 -3.0087 0.2883 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 32 > 2.52382 > -1.32315 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1101 1.5989 1.4286 N 0 0 -2.3241 1.4300 -0.0035 C 0 0 -1.0092 1.2313 -0.7598 C 0 0 -0.2764 -0.0562 -0.3652 C 0 0 1.0003 -0.2385 -1.1888 C 0 0 1.6957 -1.5899 -0.9832 C 0 0 2.2766 -1.7947 0.4125 C 0 0 1.2604 -2.0814 1.3615 O 0 0 -1.5152 2.4098 1.5933 H 0 0 -3.0002 1.7992 1.8826 H 0 0 -2.8333 2.3177 -0.3946 H 0 0 -2.9853 0.5730 -0.1709 H 0 0 -0.3525 2.0952 -0.5964 H 0 0 -1.2318 1.2046 -1.8338 H 0 0 -0.9399 -0.9157 -0.5174 H 0 0 -0.0249 -0.0171 0.6994 H 0 0 1.7026 0.5733 -0.9628 H 0 0 0.7522 -0.1494 -2.2541 H 0 0 2.5172 -1.6528 -1.7072 H 0 0 0.9910 -2.3961 -1.2188 H 0 0 2.8258 -0.9093 0.7473 H 0 0 2.9726 -2.6399 0.4083 H 0 0 0.7867 -2.8732 1.0549 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 33 > 2.58746 > -1.25951 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.0204 2.6829 0.3212 N 0 0 -1.8189 1.2378 0.3323 C 0 0 -0.8384 0.8332 -0.7678 C 0 0 -0.6421 -0.6826 -0.8753 C 0 0 -0.0796 -1.3699 0.3730 C 0 0 1.2605 -0.8258 0.8808 C 0 0 2.4002 -0.8755 -0.1315 C 0 0 2.6682 -2.2102 -0.5354 O 0 0 -2.4093 2.9685 -0.5766 H 0 0 -2.7140 2.9323 1.0250 H 0 0 -2.7815 0.7361 0.1858 H 0 0 -1.4360 0.9494 1.3157 H 0 0 0.1281 1.3266 -0.6104 H 0 0 -1.2119 1.1922 -1.7359 H 0 0 0.0130 -0.8899 -1.7299 H 0 0 -1.6063 -1.1471 -1.1178 H 0 0 0.0230 -2.4412 0.1602 H 0 0 -0.8121 -1.3022 1.1863 H 0 0 1.5459 -1.4246 1.7550 H 0 0 1.1358 0.2042 1.2328 H 0 0 3.3127 -0.4808 0.3267 H 0 0 2.1912 -0.2703 -1.0187 H 0 0 1.9207 -2.5101 -1.0794 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 34 > 2.60226 > -1.24471 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.4429 1.8763 -1.1961 N 0 0 -2.1218 0.7992 -0.2672 C 0 0 -0.6258 0.7965 0.0465 C 0 0 -0.2720 -0.3231 1.0285 C 0 0 1.1966 -0.3152 1.4607 C 0 0 2.2408 -0.5069 0.3535 C 0 0 2.1808 -1.8656 -0.3377 C 0 0 1.0888 -1.9432 -1.2410 O 0 0 -1.9330 1.7411 -2.0682 H 0 0 -3.4328 1.8331 -1.4344 H 0 0 -2.4183 -0.1597 -0.7066 H 0 0 -2.6999 0.9381 0.6526 H 0 0 -0.3353 1.7636 0.4757 H 0 0 -0.0609 0.6727 -0.8842 H 0 0 -0.5377 -1.2967 0.6028 H 0 0 -0.8874 -0.2094 1.9303 H 0 0 1.3379 -1.0979 2.2167 H 0 0 1.4059 0.6364 1.9659 H 0 0 3.2303 -0.4063 0.8165 H 0 0 2.1527 0.2975 -0.3847 H 0 0 2.0872 -2.6765 0.3912 H 0 0 3.0979 -2.0353 -0.9114 H 0 0 1.2001 -1.2347 -1.8976 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 35 > 2.73788 > -1.10909 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9278 0.9197 -0.7295 N 0 0 -2.2680 1.3023 0.5130 C 0 0 -0.7612 1.5002 0.3351 C 0 0 -0.0127 0.2108 -0.0216 C 0 0 1.4985 0.4476 -0.0718 C 0 0 2.3065 -0.7443 -0.5996 C 0 0 2.2727 -1.9769 0.2987 C 0 0 1.0346 -2.6634 0.1923 O 0 0 -2.5954 0.0051 -1.0310 H 0 0 -3.9273 0.8134 -0.5606 H 0 0 -2.4618 0.5442 1.2799 H 0 0 -2.7087 2.2414 0.8649 H 0 0 -0.3563 1.9010 1.2729 H 0 0 -0.5771 2.2594 -0.4356 H 0 0 -0.3520 -0.1651 -0.9932 H 0 0 -0.2463 -0.5513 0.7294 H 0 0 1.8611 0.7218 0.9265 H 0 0 1.7023 1.3057 -0.7249 H 0 0 3.3499 -0.4203 -0.6960 H 0 0 1.9513 -1.0023 -1.6043 H 0 0 2.4325 -1.7079 1.3474 H 0 0 3.0638 -2.6753 0.0069 H 0 0 0.9106 -2.9029 -0.7419 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 36 > 2.79412 > -1.05285 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.4331 1.7876 -1.5923 N 0 0 -2.2843 1.5212 -0.4410 C 0 0 -1.4929 1.3785 0.8611 C 0 0 -0.7299 0.0585 1.0269 C 0 0 0.4917 -0.0894 0.1188 C 0 0 1.3069 -1.3291 0.4871 C 0 0 2.5202 -1.4933 -0.4191 C 0 0 3.2578 -2.6452 -0.0330 O 0 0 -0.9060 2.6462 -1.4390 H 0 0 -2.0140 1.9502 -2.4137 H 0 0 -2.9897 2.3532 -0.3355 H 0 0 -2.8748 0.6173 -0.6246 H 0 0 -0.8074 2.2260 0.9863 H 0 0 -2.2113 1.4454 1.6886 H 0 0 -1.4134 -0.7845 0.8678 H 0 0 -0.3988 -0.0028 2.0716 H 0 0 1.1245 0.8023 0.2004 H 0 0 0.1757 -0.1763 -0.9256 H 0 0 0.6796 -2.2270 0.4231 H 0 0 1.6407 -1.2697 1.5305 H 0 0 2.2233 -1.6064 -1.4667 H 0 0 3.1840 -0.6266 -0.3422 H 0 0 2.6674 -3.4131 -0.1185 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 37 > 2.85695 > -0.99002 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.1922 2.4493 0.6164 N 0 0 -2.3052 1.6209 0.1737 C 0 0 -1.9289 0.6905 -0.9816 C 0 0 -1.0794 -0.5269 -0.5968 C 0 0 0.3665 -0.2007 -0.2200 C 0 0 1.1953 -1.4745 -0.0541 C 0 0 2.6349 -1.1612 0.3327 C 0 0 3.3657 -2.3699 0.4909 O 0 0 -0.8563 3.0175 -0.1600 H 0 0 -1.5166 3.1008 1.3298 H 0 0 -3.1156 2.2814 -0.1551 H 0 0 -2.6855 1.0377 1.0192 H 0 0 -1.4337 1.2554 -1.7814 H 0 0 -2.8645 0.3115 -1.4134 H 0 0 -1.0717 -1.2094 -1.4564 H 0 0 -1.5628 -1.0685 0.2254 H 0 0 0.3929 0.3589 0.7204 H 0 0 0.8180 0.4310 -0.9942 H 0 0 1.1872 -2.0561 -0.9844 H 0 0 0.7474 -2.1229 0.7092 H 0 0 2.6739 -0.6174 1.2816 H 0 0 3.1301 -0.5538 -0.4316 H 0 0 3.3427 -2.8396 -0.3602 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 38 > 2.86033 > -0.98664 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8364 2.1554 0.5564 N 0 0 -1.6782 1.2720 0.6415 C 0 0 -1.4344 0.5903 -0.7045 C 0 0 -0.2781 -0.4159 -0.6717 C 0 0 1.0806 0.2344 -0.4020 C 0 0 2.2783 -0.6939 -0.6425 C 0 0 2.3693 -1.8676 0.3279 C 0 0 1.4096 -2.8686 0.0241 O 0 0 -3.6652 1.6127 0.3169 H 0 0 -3.0175 2.5635 1.4726 H 0 0 -1.8504 0.5220 1.4211 H 0 0 -0.8089 1.8682 0.9349 H 0 0 -1.2405 1.3450 -1.4772 H 0 0 -2.3420 0.0535 -1.0101 H 0 0 -0.2466 -0.9314 -1.6393 H 0 0 -0.4911 -1.1738 0.0902 H 0 0 1.1199 0.6079 0.6278 H 0 0 1.1948 1.1061 -1.0585 H 0 0 3.1899 -0.0930 -0.5385 H 0 0 2.2466 -1.0618 -1.6749 H 0 0 2.2153 -1.5404 1.3608 H 0 0 3.3601 -2.3293 0.2663 H 0 0 1.5650 -3.1563 -0.8916 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 39 > 2.92791 > -0.91906 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.5298 0.0058 1.1445 N 0 0 -2.2537 0.9708 0.0871 C 0 0 -0.7870 0.9370 -0.3486 C 0 0 -0.3807 -0.4007 -0.9757 C 0 0 1.0359 -0.3932 -1.5575 C 0 0 2.1812 -0.1220 -0.5734 C 0 0 2.3386 -1.1795 0.5137 C 0 0 1.3488 -1.0126 1.5169 O 0 0 -1.9440 0.2069 1.9539 H 0 0 -3.4945 0.1112 1.4554 H 0 0 -2.9043 0.7640 -0.7694 H 0 0 -2.4983 1.9757 0.4488 H 0 0 -0.6258 1.7397 -1.0787 H 0 0 -0.1496 1.1629 0.5139 H 0 0 -1.0772 -0.6335 -1.7914 H 0 0 -0.4813 -1.2144 -0.2499 H 0 0 1.2131 -1.3597 -2.0460 H 0 0 1.0827 0.3619 -2.3526 H 0 0 2.0557 0.8676 -0.1206 H 0 0 3.1108 -0.0916 -1.1551 H 0 0 3.3175 -1.0713 0.9920 H 0 0 2.2630 -2.1898 0.0993 H 0 0 1.4960 -1.7062 2.1822 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 40 > 2.97796 > -0.86901 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.3288 -0.0165 -1.6228 N 0 0 -2.3387 0.7139 -0.3611 C 0 0 -0.9510 0.7606 0.2828 C 0 0 -0.4298 -0.6244 0.6800 C 0 0 0.8853 -0.5767 1.4634 C 0 0 2.0911 0.0420 0.7443 C 0 0 2.5408 -0.7202 -0.4973 C 0 0 1.6713 -0.4536 -1.5868 O 0 0 -3.2512 0.0376 -2.0526 H 0 0 -1.6829 0.4299 -2.2725 H 0 0 -3.0539 0.2439 0.3226 H 0 0 -2.6849 1.7371 -0.5441 H 0 0 -1.0073 1.3935 1.1771 H 0 0 -0.2511 1.2487 -0.4051 H 0 0 -0.3147 -1.2620 -0.2027 H 0 0 -1.1800 -1.1151 1.3133 H 0 0 1.1433 -1.5992 1.7668 H 0 0 0.7181 -0.0173 2.3927 H 0 0 2.9253 0.0536 1.4567 H 0 0 1.8760 1.0852 0.4880 H 0 0 2.5663 -1.7992 -0.3141 H 0 0 3.5446 -0.3921 -0.7860 H 0 0 2.0040 -0.9579 -2.3486 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 41 > 2.97802 > -0.86895 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8625 1.6166 -0.6418 N 0 0 -2.3625 0.7545 0.4225 C 0 0 -0.8389 0.8014 0.5722 C 0 0 -0.0907 0.2331 -0.6378 C 0 0 1.4337 0.2862 -0.4895 C 0 0 2.0181 -0.4995 0.6902 C 0 0 1.6656 -1.9829 0.7158 C 0 0 2.1349 -2.6411 -0.4516 O 0 0 -2.4954 2.5596 -0.5199 H 0 0 -2.5162 1.2930 -1.5434 H 0 0 -2.8217 1.0723 1.3651 H 0 0 -2.6925 -0.2737 0.2385 H 0 0 -0.5779 0.2268 1.4683 H 0 0 -0.5161 1.8339 0.7549 H 0 0 -0.3530 0.8067 -1.5345 H 0 0 -0.4149 -0.7968 -0.8254 H 0 0 1.7436 1.3344 -0.3920 H 0 0 1.8851 -0.0755 -1.4215 H 0 0 3.1100 -0.4027 0.6371 H 0 0 1.7094 -0.0389 1.6350 H 0 0 2.1464 -2.4575 1.5772 H 0 0 0.5883 -2.1491 0.8101 H 0 0 1.6012 -2.3291 -1.2016 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 42 > 3.15105 > -0.69592 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.5923 1.7971 0.3378 N 0 0 -2.2688 0.3811 0.2132 C 0 0 -0.9651 0.1551 -0.5562 C 0 0 0.2621 0.7207 0.1661 C 0 0 1.5680 0.5302 -0.6112 C 0 0 1.9962 -0.9145 -0.8984 C 0 0 2.3062 -1.7378 0.3481 C 0 0 1.1200 -2.1380 1.0167 O 0 0 -2.6885 2.2098 -0.5891 H 0 0 -3.4988 1.8985 0.7923 H 0 0 -3.0872 -0.1257 -0.3099 H 0 0 -2.1949 -0.0618 1.2123 H 0 0 -1.0429 0.5999 -1.5562 H 0 0 -0.8465 -0.9243 -0.7003 H 0 0 0.3475 0.2798 1.1650 H 0 0 0.1266 1.7981 0.3214 H 0 0 2.3732 1.0316 -0.0594 H 0 0 1.4826 1.0578 -1.5698 H 0 0 2.9063 -0.8700 -1.5095 H 0 0 1.2330 -1.4161 -1.5031 H 0 0 2.9277 -1.1738 1.0505 H 0 0 2.8527 -2.6454 0.0715 H 0 0 0.5910 -2.6592 0.3891 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 43 > 3.23451 > -0.61246 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.8068 -0.2652 -0.0069 N 0 0 -2.2016 1.0289 -0.2981 C 0 0 -0.6869 0.9300 -0.4959 C 0 0 0.0663 0.5243 0.7751 C 0 0 1.5888 0.6130 0.6319 C 0 0 2.2303 -0.2780 -0.4393 C 0 0 2.0857 -1.7745 -0.1800 C 0 0 0.7733 -2.2296 -0.4715 O 0 0 -2.4622 -0.6163 0.8852 H 0 0 -3.8129 -0.1483 0.1069 H 0 0 -2.4332 1.7330 0.5088 H 0 0 -2.6528 1.4245 -1.2146 H 0 0 -0.3218 1.9088 -0.8307 H 0 0 -0.4757 0.2220 -1.3054 H 0 0 -0.2184 -0.4848 1.0892 H 0 0 -0.2333 1.1934 1.5918 H 0 0 2.0414 0.3779 1.6035 H 0 0 1.8583 1.6546 0.4156 H 0 0 3.3011 -0.0408 -0.4636 H 0 0 1.8264 -0.0240 -1.4253 H 0 0 2.3152 -2.0196 0.8616 H 0 0 2.7792 -2.3341 -0.8162 H 0 0 0.5946 -2.0302 -1.4061 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 44 > 3.30389 > -0.54308 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9504 2.3027 0.4987 N 0 0 -2.3293 0.9952 0.3229 C 0 0 -0.8947 1.1525 -0.1785 C 0 0 -0.2188 -0.2096 -0.3603 C 0 0 1.2153 -0.0508 -0.8737 C 0 0 1.9290 -1.3858 -1.1183 C 0 0 2.6569 -1.9421 0.1020 C 0 0 1.7557 -2.3060 1.1338 O 0 0 -2.9738 2.7947 -0.3936 H 0 0 -3.9214 2.1801 0.7828 H 0 0 -2.9175 0.4068 -0.3899 H 0 0 -2.3379 0.4646 1.2811 H 0 0 -0.3165 1.7542 0.5342 H 0 0 -0.8920 1.6922 -1.1339 H 0 0 -0.7970 -0.8106 -1.0729 H 0 0 -0.2304 -0.7450 0.5935 H 0 0 1.8004 0.5722 -0.1869 H 0 0 1.1743 0.4890 -1.8286 H 0 0 2.6768 -1.2324 -1.9061 H 0 0 1.2117 -2.1252 -1.4935 H 0 0 3.3821 -1.2233 0.4982 H 0 0 3.2081 -2.8435 -0.1844 H 0 0 1.5133 -1.4931 1.6083 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 45 > 3.38081 > -0.46616 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -0.8833 1.5640 -1.4232 N 0 0 -1.9446 1.4996 -0.4283 C 0 0 -1.8892 0.2270 0.4203 C 0 0 -0.7844 0.1946 1.4839 C 0 0 0.6604 0.1106 0.9856 C 0 0 0.9471 -1.1359 0.1503 C 0 0 2.4191 -1.2229 -0.2345 C 0 0 2.6506 -2.4028 -0.9925 O 0 0 -0.9464 0.7598 -2.0459 H 0 0 -1.0139 2.3895 -2.0062 H 0 0 -2.9078 1.5336 -0.9502 H 0 0 -1.8946 2.3840 0.2159 H 0 0 -1.8359 -0.6601 -0.2213 H 0 0 -2.8478 0.1494 0.9504 H 0 0 -0.9714 -0.6674 2.1374 H 0 0 -0.8809 1.0829 2.1209 H 0 0 1.3171 0.1041 1.8653 H 0 0 0.9235 1.0122 0.4231 H 0 0 0.3417 -1.1419 -0.7627 H 0 0 0.6640 -2.0385 0.7057 H 0 0 3.0535 -1.2654 0.6562 H 0 0 2.7257 -0.3595 -0.8338 H 0 0 2.0986 -2.3507 -1.7913 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 46 > 3.42634 > -0.42063 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -0.9653 2.1091 1.0258 N 0 0 -2.1227 1.5112 0.3747 C 0 0 -1.7598 0.7661 -0.9118 C 0 0 -1.0788 -0.5939 -0.7154 C 0 0 0.3577 -0.5178 -0.1942 C 0 0 1.0289 -1.8957 -0.2244 C 0 0 2.4333 -1.8799 0.3697 C 0 0 3.3158 -1.1009 -0.4249 O 0 0 -0.5125 2.7636 0.3893 H 0 0 -1.2723 2.6557 1.8292 H 0 0 -2.8309 2.3112 0.1309 H 0 0 -2.6261 0.8347 1.0735 H 0 0 -1.1456 1.4023 -1.5614 H 0 0 -2.6940 0.5864 -1.4598 H 0 0 -1.0720 -1.1039 -1.6873 H 0 0 -1.6838 -1.2145 -0.0431 H 0 0 0.3642 -0.1484 0.8362 H 0 0 0.9297 0.1895 -0.8051 H 0 0 1.0803 -2.2422 -1.2637 H 0 0 0.4163 -2.6122 0.3353 H 0 0 2.8313 -2.8990 0.4007 H 0 0 2.4347 -1.4872 1.3917 H 0 0 3.0636 -0.1682 -0.3198 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 47 > 3.48482 > -0.36215 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0215 2.4884 0.8044 N 0 0 -2.0754 1.5231 0.5243 C 0 0 -1.8181 0.7176 -0.7514 C 0 0 -0.7381 -0.3663 -0.6380 C 0 0 0.6897 0.1719 -0.5261 C 0 0 1.7560 -0.9083 -0.7214 C 0 0 1.7379 -1.9859 0.3558 C 0 0 2.8034 -2.9019 0.1356 O 0 0 -0.9323 3.1366 0.0231 H 0 0 -1.2813 3.0492 1.6145 H 0 0 -3.0200 2.0676 0.4130 H 0 0 -2.1892 0.8484 1.3796 H 0 0 -1.5886 1.3898 -1.5877 H 0 0 -2.7578 0.2152 -1.0160 H 0 0 -0.8064 -0.9970 -1.5335 H 0 0 -0.9653 -1.0118 0.2183 H 0 0 0.8416 0.6407 0.4518 H 0 0 0.8459 0.9478 -1.2852 H 0 0 2.7445 -0.4319 -0.7326 H 0 0 1.6461 -1.3755 -1.7080 H 0 0 0.8049 -2.5557 0.3330 H 0 0 1.8539 -1.5534 1.3547 H 0 0 3.6352 -2.4004 0.1819 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 48 > 3.55238 > -0.29459 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -0.5663 1.8529 -0.9194 N 0 0 -1.8424 1.4754 -0.3286 C 0 0 -1.9668 -0.0315 -0.0905 C 0 0 -1.1624 -0.5768 1.0962 C 0 0 0.3627 -0.5785 0.9611 C 0 0 0.8700 -1.4145 -0.2182 C 0 0 2.3916 -1.5053 -0.2440 C 0 0 2.9498 -0.2150 -0.4462 O 0 0 -0.4453 1.3752 -1.8113 H 0 0 -0.5695 2.8507 -1.1261 H 0 0 -2.6427 1.7923 -1.0069 H 0 0 -1.9828 2.0178 0.6125 H 0 0 -1.7311 -0.5856 -1.0064 H 0 0 -3.0252 -0.2400 0.1156 H 0 0 -1.4902 -1.6083 1.2797 H 0 0 -1.4309 -0.0101 1.9967 H 0 0 0.7796 -0.9907 1.8891 H 0 0 0.7381 0.4476 0.8947 H 0 0 0.5295 -0.9664 -1.1579 H 0 0 0.4524 -2.4261 -0.1594 H 0 0 2.7138 -2.1522 -1.0661 H 0 0 2.7767 -1.9139 0.6958 H 0 0 3.9163 -0.3212 -0.4607 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 49 > 3.57281 > -0.27416 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.6160 2.1964 -0.8514 N 0 0 -1.5242 1.2304 -0.7918 C 0 0 -1.3562 0.7131 0.6365 C 0 0 -0.2946 -0.3864 0.7600 C 0 0 1.1251 0.1100 0.4690 C 0 0 2.2147 -0.9244 0.7798 C 0 0 2.4858 -1.9161 -0.3475 C 0 0 1.3889 -2.7891 -0.5561 O 0 0 -2.4075 2.9879 -0.2440 H 0 0 -2.6839 2.5715 -1.7966 H 0 0 -0.6063 1.7137 -1.1405 H 0 0 -1.7455 0.3997 -1.4702 H 0 0 -2.3120 0.3022 0.9869 H 0 0 -1.1047 1.5421 1.3101 H 0 0 -0.5615 -1.2127 0.0950 H 0 0 -0.3327 -0.7801 1.7833 H 0 0 1.3119 0.9910 1.0963 H 0 0 1.2163 0.4395 -0.5717 H 0 0 1.9593 -1.4650 1.6987 H 0 0 3.1486 -0.3823 0.9732 H 0 0 3.3494 -2.5353 -0.0844 H 0 0 2.7209 -1.4035 -1.2864 H 0 0 0.7601 -2.3316 -1.1390 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 50 > 4.18895 > 0.34198 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.9263 1.9976 -0.6587 N 0 0 -1.7293 1.1643 -0.6978 C 0 0 -1.5194 0.4808 0.6530 C 0 0 -0.3352 -0.4933 0.6595 C 0 0 1.0185 0.2015 0.4824 C 0 0 2.2198 -0.7316 0.6831 C 0 0 2.6262 -1.5163 -0.5606 C 0 0 1.6451 -2.4726 -0.9240 O 0 0 -2.8188 2.7192 0.0530 H 0 0 -3.0273 2.4857 -1.5476 H 0 0 -0.8705 1.7927 -0.9531 H 0 0 -1.8430 0.4134 -1.4868 H 0 0 -2.4236 -0.0830 0.9171 H 0 0 -1.3782 1.2340 1.4385 H 0 0 -0.4908 -1.2456 -0.1190 H 0 0 -0.3406 -1.0260 1.6185 H 0 0 1.0892 1.0025 1.2294 H 0 0 1.0844 0.6808 -0.5004 H 0 0 3.0785 -0.1167 0.9795 H 0 0 2.0168 -1.4222 1.5100 H 0 0 3.5530 -2.0621 -0.3568 H 0 0 2.8140 -0.8529 -1.4116 H 0 0 0.9745 -2.0130 -1.4565 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 51 > 4.1892 > 0.34223 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.7449 -0.0222 -0.3542 N 0 0 -2.1145 1.2153 0.0895 C 0 0 -0.6248 1.0228 0.3824 C 0 0 0.1846 0.6459 -0.8625 C 0 0 1.6924 0.5807 -0.6096 C 0 0 2.1747 -0.4294 0.4395 C 0 0 1.8927 -1.8885 0.0933 C 0 0 0.6338 -2.3065 0.6009 O 0 0 -2.6436 -0.7362 0.3660 H 0 0 -3.7461 0.1300 -0.4680 H 0 0 -2.6173 1.5659 0.9975 H 0 0 -2.2500 1.9850 -0.6778 H 0 0 -0.5065 0.2609 1.1610 H 0 0 -0.2308 1.9593 0.7961 H 0 0 0.0070 1.4010 -1.6391 H 0 0 -0.1626 -0.3035 -1.2821 H 0 0 2.0383 1.5773 -0.3065 H 0 0 2.1923 0.3640 -1.5622 H 0 0 1.7584 -0.1810 1.4218 H 0 0 3.2627 -0.3068 0.5150 H 0 0 2.6458 -2.5239 0.5705 H 0 0 1.9323 -2.0776 -0.9841 H 0 0 -0.0617 -1.8764 0.0787 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 52 > 4.21663 > 0.36966 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.5156 2.3287 -0.7861 N 0 0 -2.1699 1.0268 -0.7360 C 0 0 -1.1763 -0.1000 -0.4441 C 0 0 -0.5372 0.0115 0.9454 C 0 0 0.4053 -1.1543 1.2673 C 0 0 1.8908 -0.8594 1.0229 C 0 0 2.2749 -0.6021 -0.4272 C 0 0 1.9086 -1.7121 -1.2324 O 0 0 -0.8025 2.3264 -1.5142 H 0 0 -2.1956 3.0393 -1.0527 H 0 0 -2.6579 0.8360 -1.6982 H 0 0 -2.9526 1.0450 0.0301 H 0 0 -0.4083 -0.1171 -1.2237 H 0 0 -1.7121 -1.0550 -0.5146 H 0 0 -1.3467 0.0083 1.6868 H 0 0 -0.0121 0.9662 1.0619 H 0 0 0.1011 -2.0625 0.7341 H 0 0 0.3005 -1.3816 2.3364 H 0 0 2.4578 -1.7281 1.3811 H 0 0 2.2005 -0.0038 1.6347 H 0 0 3.3586 -0.4658 -0.5039 H 0 0 1.7925 0.2999 -0.8144 H 0 0 2.1742 -1.5034 -2.1442 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 53 > 4.27772 > 0.43075 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.8160 2.7677 0.4659 N 0 0 -1.1597 1.4667 0.5460 C 0 0 -1.7429 0.5165 -0.4965 C 0 0 -1.1996 -0.9151 -0.4125 C 0 0 0.3019 -1.0461 -0.6937 C 0 0 1.1416 -1.1230 0.5869 C 0 0 2.6407 -1.1485 0.3054 C 0 0 3.0130 -2.3327 -0.3844 O 0 0 -2.8121 2.6619 0.6543 H 0 0 -1.4503 3.3755 1.1977 H 0 0 -1.2911 1.0556 1.5526 H 0 0 -0.0893 1.6125 0.3734 H 0 0 -1.5599 0.9139 -1.5032 H 0 0 -2.8331 0.4677 -0.3752 H 0 0 -1.7357 -1.5040 -1.1682 H 0 0 -1.4547 -1.3578 0.5578 H 0 0 0.6475 -0.2248 -1.3322 H 0 0 0.4573 -1.9715 -1.2620 H 0 0 0.8632 -2.0326 1.1330 H 0 0 0.9240 -0.2717 1.2384 H 0 0 3.1928 -1.1309 1.2503 H 0 0 2.9545 -0.2803 -0.2833 H 0 0 2.6619 -2.2713 -1.2886 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 54 > 4.60462 > 0.75765 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.3029 2.2422 0.7778 N 0 0 -2.1551 1.1054 0.4576 C 0 0 -1.6990 0.3567 -0.7969 C 0 0 -0.4492 -0.5169 -0.6231 C 0 0 0.8509 0.2689 -0.4465 C 0 0 2.1205 -0.5756 -0.6241 C 0 0 2.3223 -1.6407 0.4494 C 0 0 1.4411 -2.7384 0.2649 O 0 0 -1.2937 2.8961 -0.0038 H 0 0 -1.6951 2.7479 1.5707 H 0 0 -3.1747 1.4740 0.2973 H 0 0 -2.1884 0.4222 1.3130 H 0 0 -1.5541 1.0577 -1.6285 H 0 0 -2.5206 -0.3059 -1.0992 H 0 0 -0.3611 -1.1501 -1.5149 H 0 0 -0.6015 -1.1883 0.2293 H 0 0 0.8768 0.7349 0.5444 H 0 0 0.8829 1.0803 -1.1841 H 0 0 2.9794 0.1060 -0.5953 H 0 0 2.1073 -1.0409 -1.6168 H 0 0 2.1602 -1.2294 1.4504 H 0 0 3.3460 -2.0268 0.4067 H 0 0 1.6032 -3.0992 -0.6233 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 55 > 4.67064 > 0.82367 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -0.9985 2.3341 0.7505 N 0 0 -1.9767 1.2737 0.5509 C 0 0 -1.6874 0.4256 -0.6899 C 0 0 -0.5169 -0.5580 -0.5559 C 0 0 0.8615 0.1029 -0.5090 C 0 0 2.0288 -0.8701 -0.7264 C 0 0 2.2048 -1.8990 0.3863 C 0 0 1.2119 -2.9114 0.3202 O 0 0 -0.9831 2.9457 -0.0646 H 0 0 -1.2821 2.9137 1.5392 H 0 0 -2.9652 1.7338 0.4409 H 0 0 -2.0126 0.6381 1.4421 H 0 0 -1.5381 1.0692 -1.5659 H 0 0 -2.5882 -0.1662 -0.8988 H 0 0 -0.5542 -1.2365 -1.4173 H 0 0 -0.6702 -1.1718 0.3387 H 0 0 1.0031 0.6094 0.4518 H 0 0 0.9173 0.8723 -1.2891 H 0 0 2.9485 -0.2761 -0.7915 H 0 0 1.8999 -1.3773 -1.6899 H 0 0 2.1552 -1.4276 1.3726 H 0 0 3.1811 -2.3860 0.2956 H 0 0 1.2724 -3.3255 -0.5575 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 56 > 4.67069 > 0.82372 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.5515 2.0599 0.7598 N 0 0 -2.2297 0.7810 0.5998 C 0 0 -1.7514 0.0055 -0.6300 C 0 0 -0.3670 -0.6440 -0.5000 C 0 0 0.7977 0.3472 -0.4938 C 0 0 2.1709 -0.3008 -0.7201 C 0 0 2.6214 -1.2285 0.4043 C 0 0 1.9178 -2.4611 0.3749 O 0 0 -1.7055 2.6365 -0.0662 H 0 0 -1.9614 2.5658 1.5437 H 0 0 -3.3044 0.9715 0.5007 H 0 0 -2.0896 0.1782 1.5034 H 0 0 -1.7836 0.6451 -1.5210 H 0 0 -2.4744 -0.8008 -0.8098 H 0 0 -0.2424 -1.3305 -1.3469 H 0 0 -0.3457 -1.2547 0.4095 H 0 0 0.8211 0.8935 0.4552 H 0 0 0.6426 1.0884 -1.2875 H 0 0 2.9076 0.5063 -0.8135 H 0 0 2.1598 -0.8436 -1.6727 H 0 0 2.4701 -0.7653 1.3842 H 0 0 3.6879 -1.4532 0.3002 H 0 0 2.0678 -2.8643 -0.4971 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 57 > 4.67072 > 0.82375 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.8370 2.2011 0.5523 N 0 0 -1.3451 0.8990 0.9863 C 0 0 -1.4999 -0.1697 -0.0982 C 0 0 -0.7243 0.0812 -1.3941 C 0 0 0.7946 0.2386 -1.2645 C 0 0 1.5390 -1.0311 -0.8447 C 0 0 1.7642 -1.1495 0.6577 C 0 0 2.5454 -2.3064 0.9332 O 0 0 -1.7266 2.8725 1.3113 H 0 0 -1.2641 2.5483 -0.2154 H 0 0 -0.3016 0.9892 1.3025 H 0 0 -1.9187 0.5892 1.8669 H 0 0 -2.5644 -0.2622 -0.3520 H 0 0 -1.2131 -1.1429 0.3150 H 0 0 -1.1221 0.9808 -1.8799 H 0 0 -0.9358 -0.7441 -2.0861 H 0 0 1.0489 1.0778 -0.6081 H 0 0 1.1643 0.5173 -2.2605 H 0 0 1.0337 -1.9273 -1.2247 H 0 0 2.5255 -1.0314 -1.3272 H 0 0 2.3094 -0.2804 1.0385 H 0 0 0.8290 -1.2363 1.2138 H 0 0 2.0497 -3.0776 0.6089 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 58 > 4.92906 > 1.08209 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1919 2.1137 -1.1367 N 0 0 -2.0175 0.8939 -0.3570 C 0 0 -0.5776 0.7845 0.1431 C 0 0 -0.3808 -0.4813 0.9836 C 0 0 1.0600 -0.6505 1.4758 C 0 0 1.9226 -1.6236 0.6602 C 0 0 2.2126 -1.1860 -0.7694 C 0 0 1.0905 -1.4441 -1.5998 O 0 0 -3.1412 2.1456 -1.5061 H 0 0 -1.5713 2.0962 -1.9451 H 0 0 -2.7110 0.9103 0.4905 H 0 0 -2.2691 0.0274 -0.9783 H 0 0 -0.3314 1.6636 0.7524 H 0 0 0.1097 0.7886 -0.7091 H 0 0 -0.7098 -1.3699 0.4329 H 0 0 -1.0348 -0.4037 1.8619 H 0 0 1.0168 -1.0492 2.4979 H 0 0 1.5625 0.3213 1.5509 H 0 0 2.8796 -1.7301 1.1856 H 0 0 1.4427 -2.6098 0.6573 H 0 0 2.4649 -0.1222 -0.8193 H 0 0 3.0552 -1.7620 -1.1657 H 0 0 1.3252 -1.1508 -2.4967 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 59 > 4.94366 > 1.09669 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0021 2.7697 -0.1446 N 0 0 -1.6891 1.7280 0.6094 C 0 0 -0.9078 0.4114 0.6253 C 0 0 -0.8030 -0.2496 -0.7541 C 0 0 -0.1460 -1.6349 -0.7124 C 0 0 1.3496 -1.6443 -1.0526 C 0 0 2.2596 -0.9200 -0.0696 C 0 0 2.1925 -1.5071 1.2211 O 0 0 -0.9457 2.5071 -1.1273 H 0 0 -1.5538 3.6262 -0.1142 H 0 0 -2.6894 1.5702 0.1912 H 0 0 -1.8186 2.0745 1.6405 H 0 0 0.0869 0.5884 1.0455 H 0 0 -1.4178 -0.2763 1.3116 H 0 0 -1.8215 -0.3709 -1.1453 H 0 0 -0.2721 0.3971 -1.4611 H 0 0 -0.3286 -2.1287 0.2487 H 0 0 -0.6427 -2.2578 -1.4682 H 0 0 1.4956 -1.2202 -2.0533 H 0 0 1.6650 -2.6942 -1.1033 H 0 0 2.0243 0.1453 0.0030 H 0 0 3.2972 -0.9989 -0.4101 H 0 0 1.3044 -1.3420 1.5788 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 60 > 5.02346 > 1.17649 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.2243 -0.5690 -0.1928 N 0 0 -2.2199 0.8873 -0.1529 C 0 0 -1.0590 1.4632 0.6625 C 0 0 0.2609 1.6432 -0.0972 C 0 0 0.9926 0.3774 -0.5477 C 0 0 1.3564 -0.5606 0.6069 C 0 0 2.2242 -1.7321 0.1577 C 0 0 1.5044 -2.5973 -0.7088 O 0 0 -1.4109 -0.9143 -0.6953 H 0 0 -3.0360 -0.8890 -0.7197 H 0 0 -3.1595 1.2046 0.3135 H 0 0 -2.2149 1.2906 -1.1713 H 0 0 -0.9040 0.8825 1.5794 H 0 0 -1.3667 2.4625 0.9992 H 0 0 0.9403 2.2196 0.5443 H 0 0 0.0780 2.2696 -0.9795 H 0 0 1.9166 0.6878 -1.0526 H 0 0 0.4018 -0.1456 -1.3051 H 0 0 0.4414 -0.9551 1.0612 H 0 0 1.8951 0.0028 1.3775 H 0 0 2.5301 -2.3192 1.0293 H 0 0 3.1309 -1.3912 -0.3527 H 0 0 1.3706 -2.1297 -1.5501 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 61 > 5.04685 > 1.19988 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.0865 2.2744 1.0074 N 0 0 -1.9997 0.9662 0.3695 C 0 0 -0.6176 0.7691 -0.2520 C 0 0 -0.5100 -0.5986 -0.9340 C 0 0 0.8785 -0.8588 -1.5267 C 0 0 1.7959 -1.7508 -0.6791 C 0 0 2.2195 -1.1545 0.6580 C 0 0 1.1761 -1.2426 1.6169 O 0 0 -1.9415 3.0057 0.3124 H 0 0 -3.0280 2.4103 1.3730 H 0 0 -2.7767 0.8847 -0.3985 H 0 0 -2.1886 0.1908 1.1197 H 0 0 0.1511 0.8740 0.5205 H 0 0 -0.4301 1.5561 -0.9938 H 0 0 -1.2411 -0.6215 -1.7527 H 0 0 -0.7949 -1.4018 -0.2449 H 0 0 1.3863 0.0848 -1.7594 H 0 0 0.7389 -1.3730 -2.4867 H 0 0 2.7010 -1.9427 -1.2683 H 0 0 1.3041 -2.7179 -0.5185 H 0 0 2.5120 -0.1055 0.5518 H 0 0 3.0794 -1.7027 1.0569 H 0 0 0.9419 -2.1815 1.7116 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 62 > 5.11157 > 1.2646 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.6188 1.4814 -0.8740 N 0 0 -2.1069 0.4087 -0.0276 C 0 0 -1.0156 0.8782 0.9403 C 0 0 0.3014 1.3141 0.2849 C 0 0 1.3736 0.2201 0.2137 C 0 0 1.0015 -0.9650 -0.6788 C 0 0 2.1738 -1.9198 -0.8832 C 0 0 2.5943 -2.4787 0.3534 O 0 0 -2.9063 2.2686 -0.2938 H 0 0 -1.8793 1.8325 -1.4796 H 0 0 -2.9447 0.0102 0.5553 H 0 0 -1.7516 -0.4061 -0.6631 H 0 0 -1.4117 1.7270 1.5138 H 0 0 -0.8220 0.0863 1.6741 H 0 0 0.1368 1.7363 -0.7118 H 0 0 0.7200 2.1274 0.8922 H 0 0 2.2958 0.6779 -0.1662 H 0 0 1.5972 -0.1338 1.2276 H 0 0 0.1782 -1.5179 -0.2138 H 0 0 0.6604 -0.6042 -1.6556 H 0 0 1.8877 -2.7391 -1.5505 H 0 0 3.0269 -1.4013 -1.3317 H 0 0 1.8313 -2.9408 0.7404 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 63 > 5.36264 > 1.51567 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1599 0.6904 1.3543 N 0 0 -1.7805 1.5545 0.2431 C 0 0 -0.4436 1.1372 -0.3729 C 0 0 -0.4923 -0.2480 -1.0293 C 0 0 0.8483 -0.6549 -1.6504 C 0 0 1.6979 -1.6138 -0.8052 C 0 0 2.2112 -1.0347 0.5077 C 0 0 1.1905 -1.0063 1.4943 O 0 0 -1.4409 0.7237 2.0759 H 0 0 -3.0135 1.0453 1.7833 H 0 0 -1.7040 2.5861 0.6040 H 0 0 -2.5680 1.5313 -0.5178 H 0 0 0.3400 1.1779 0.3906 H 0 0 -0.1711 1.8800 -1.1334 H 0 0 -1.2419 -0.2094 -1.8305 H 0 0 -0.8351 -1.0134 -0.3247 H 0 0 1.4388 0.2295 -1.9181 H 0 0 0.6333 -1.1730 -2.5943 H 0 0 2.5649 -1.9034 -1.4117 H 0 0 1.1204 -2.5258 -0.6116 H 0 0 2.5976 -0.0200 0.3719 H 0 0 3.0264 -1.6538 0.8965 H 0 0 0.8696 -1.9164 1.6124 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 64 > 5.44344 > 1.59647 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.2451 2.0629 1.1471 N 0 0 -2.2016 1.1507 0.5371 C 0 0 -1.7041 0.5356 -0.7741 C 0 0 -0.4998 -0.4065 -0.6374 C 0 0 0.8485 0.3002 -0.8045 C 0 0 2.0469 -0.6539 -0.9069 C 0 0 2.3387 -1.4341 0.3701 C 0 0 1.4204 -2.5066 0.5156 O 0 0 -0.4475 1.5358 1.4990 H 0 0 -1.6704 2.4968 1.9657 H 0 0 -3.1237 1.7060 0.3316 H 0 0 -2.4574 0.3594 1.2508 H 0 0 -2.5372 -0.0504 -1.1845 H 0 0 -1.4972 1.3234 -1.5087 H 0 0 -0.5500 -0.9303 0.3228 H 0 0 -0.5811 -1.1704 -1.4211 H 0 0 0.8227 0.8999 -1.7231 H 0 0 1.0228 0.9997 0.0184 H 0 0 1.8864 -1.3472 -1.7411 H 0 0 2.9297 -0.0497 -1.1485 H 0 0 2.2812 -0.7893 1.2527 H 0 0 3.3443 -1.8636 0.3163 H 0 0 1.6524 -2.9723 1.3370 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 65 > 5.47629 > 1.62932 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.7610 1.0229 -1.5164 N 0 0 -2.0980 0.8938 -0.1046 C 0 0 -1.0566 1.5463 0.8028 C 0 0 0.3726 0.9927 0.7258 C 0 0 0.5324 -0.4549 1.2050 C 0 0 0.4231 -1.5364 0.1226 C 0 0 1.5013 -1.4728 -0.9556 C 0 0 2.8004 -1.5276 -0.3845 O 0 0 -0.8984 0.5192 -1.7154 H 0 0 -2.4846 0.5757 -2.0779 H 0 0 -2.2359 -0.1591 0.1571 H 0 0 -3.0628 1.3855 0.0635 H 0 0 -1.4079 1.4732 1.8400 H 0 0 -1.0163 2.6199 0.5751 H 0 0 0.9818 1.6210 1.3897 H 0 0 0.7896 1.1384 -0.2747 H 0 0 -0.2006 -0.6656 1.9934 H 0 0 1.5167 -0.5492 1.6814 H 0 0 -0.5609 -1.5158 -0.3522 H 0 0 0.5043 -2.5069 0.6289 H 0 0 1.4257 -0.5577 -1.5486 H 0 0 1.3954 -2.3177 -1.6440 H 0 0 2.8597 -2.3509 0.1295 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 66 > 5.55547 > 1.7085 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.7376 1.1876 -0.0353 N 0 0 -1.7655 0.5484 -0.9132 C 0 0 -0.3512 1.0968 -0.7039 C 0 0 0.2145 0.9520 0.7155 C 0 0 0.3741 -0.4827 1.2320 C 0 0 1.7594 -1.1006 1.0024 C 0 0 2.1515 -1.3454 -0.4483 C 0 0 1.2373 -2.2222 -1.0884 O 0 0 -2.7444 2.1925 -0.2046 H 0 0 -3.6724 0.8521 -0.2639 H 0 0 -2.0615 0.7233 -1.9539 H 0 0 -1.7909 -0.5337 -0.7559 H 0 0 -0.3488 2.1648 -0.9599 H 0 0 0.3158 0.6176 -1.4261 H 0 0 -0.4471 1.4915 1.4049 H 0 0 1.1796 1.4712 0.7662 H 0 0 -0.4083 -1.1436 0.8487 H 0 0 0.2257 -0.4534 2.3200 H 0 0 1.7741 -2.0645 1.5272 H 0 0 2.5215 -0.4711 1.4772 H 0 0 3.1375 -1.8201 -0.4820 H 0 0 2.2239 -0.4155 -1.0183 H 0 0 0.3896 -1.7561 -1.1775 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 67 > 5.77019 > 1.92322 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0311 0.4237 1.6054 N 0 0 -1.9431 0.6604 0.4942 C 0 0 -1.2888 1.4409 -0.6468 C 0 0 -0.3815 0.6295 -1.5814 C 0 0 0.9172 0.1107 -0.9566 C 0 0 0.8490 -1.3816 -0.6115 C 0 0 2.1337 -1.8787 0.0426 C 0 0 2.3492 -1.2340 1.2901 O 0 0 -0.6972 1.3139 1.9724 H 0 0 -1.5343 -0.0300 2.3666 H 0 0 -2.7964 1.2357 0.8711 H 0 0 -2.3332 -0.2945 0.1267 H 0 0 -0.7380 2.3039 -0.2516 H 0 0 -2.0958 1.8586 -1.2633 H 0 0 -0.1058 1.2977 -2.4082 H 0 0 -0.9524 -0.1898 -2.0346 H 0 0 1.1943 0.7106 -0.0830 H 0 0 1.7258 0.2449 -1.6870 H 0 0 0.6708 -1.9587 -1.5265 H 0 0 0.0061 -1.5706 0.0603 H 0 0 2.9998 -1.6841 -0.5976 H 0 0 2.0795 -2.9576 0.2196 H 0 0 1.5710 -1.4063 1.8471 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 68 > 6.22037 > 2.3734 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.1459 -0.3009 0.5137 N 0 0 -1.8640 0.6311 -0.5706 C 0 0 -0.8240 1.6758 -0.1707 C 0 0 0.5478 1.1398 0.2627 C 0 0 1.3491 0.4497 -0.8470 C 0 0 1.1861 -1.0718 -0.9660 C 0 0 1.8929 -1.8665 0.1300 C 0 0 1.2029 -1.7875 1.3667 O 0 0 -2.4869 0.2107 1.3265 H 0 0 -2.8978 -0.9291 0.2338 H 0 0 -1.5360 0.0817 -1.4577 H 0 0 -2.7931 1.1438 -0.8445 H 0 0 -1.2285 2.2778 0.6539 H 0 0 -0.6866 2.3696 -1.0098 H 0 0 0.4481 0.5097 1.1494 H 0 0 1.1310 2.0123 0.5870 H 0 0 1.0952 0.9065 -1.8116 H 0 0 2.4139 0.6633 -0.6865 H 0 0 1.6240 -1.3723 -1.9260 H 0 0 0.1285 -1.3441 -0.9984 H 0 0 1.9467 -2.9233 -0.1518 H 0 0 2.9164 -1.5098 0.2807 H 0 0 0.2962 -2.1062 1.2182 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 69 > 6.64974 > 2.80277 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.5105 1.2981 1.5200 N 0 0 -1.6572 1.6845 0.1242 C 0 0 -0.6752 0.9606 -0.8033 C 0 0 -0.9021 -0.5538 -0.9099 C 0 0 -0.1586 -1.3938 0.1366 C 0 0 1.1700 -1.9824 -0.3586 C 0 0 2.2502 -0.9574 -0.6759 C 0 0 2.5475 -0.1913 0.4819 O 0 0 -0.5654 1.5103 1.8369 H 0 0 -2.1381 1.8582 2.0951 H 0 0 -1.4948 2.7649 0.0387 H 0 0 -2.6859 1.4874 -0.1966 H 0 0 0.3544 1.1873 -0.5084 H 0 0 -0.8077 1.3881 -1.8056 H 0 0 -0.6083 -0.8859 -1.9133 H 0 0 -1.9775 -0.7569 -0.8303 H 0 0 -0.8029 -2.2426 0.4005 H 0 0 0.0027 -0.8361 1.0637 H 0 0 0.9895 -2.6034 -1.2439 H 0 0 1.5452 -2.6494 0.4279 H 0 0 1.9411 -0.2857 -1.4818 H 0 0 3.1651 -1.4697 -0.9911 H 0 0 3.2416 0.4429 0.2342 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 70 > 6.7509 > 2.90393 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -1.0487 2.2759 -0.4363 N 0 0 -2.0229 1.2019 -0.5640 C 0 0 -1.3999 -0.1911 -0.4222 C 0 0 -0.8338 -0.4940 0.9721 C 0 0 0.6284 -0.0790 1.1805 C 0 0 1.6393 -1.2173 0.9824 C 0 0 1.7286 -1.7604 -0.4372 C 0 0 2.0982 -0.7220 -1.3320 O 0 0 -1.5049 3.1707 -0.6087 H 0 0 -0.3325 2.1763 -1.1546 H 0 0 -2.5036 1.2769 -1.5460 H 0 0 -2.8070 1.3370 0.1891 H 0 0 -0.6435 -0.3434 -1.1988 H 0 0 -2.1961 -0.9195 -0.6232 H 0 0 -1.4565 0.0080 1.7233 H 0 0 -0.9348 -1.5685 1.1693 H 0 0 0.9008 0.7752 0.5540 H 0 0 0.7327 0.2605 2.2194 H 0 0 1.4064 -2.0391 1.6698 H 0 0 2.6260 -0.8316 1.2687 H 0 0 2.4931 -2.5425 -0.4866 H 0 0 0.7776 -2.1927 -0.7614 H 0 0 2.1460 -1.1143 -2.2204 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 71 > 6.75094 > 2.90397 > BEST > 72 > MMFF $$$$ APBD29 SciTegic09011323123D 23 22 0 0 0 0 999 V2000 -2.3226 -0.3596 0.5006 N 0 0 -1.9576 0.6089 -0.5259 C 0 0 -0.9393 1.6260 -0.0111 C 0 0 0.4171 1.0489 0.4193 C 0 0 1.2334 0.4453 -0.7319 C 0 0 1.1463 -1.0821 -0.8461 C 0 0 2.1748 -1.8263 0.0029 C 0 0 1.9625 -1.6221 1.3899 O 0 0 -2.7197 0.1251 1.3044 H 0 0 -3.0554 -0.9713 0.1438 H 0 0 -2.8610 1.1409 -0.8452 H 0 0 -1.5688 0.0849 -1.4045 H 0 0 -1.3715 2.1633 0.8433 H 0 0 -0.7745 2.3809 -0.7903 H 0 0 0.2796 0.3349 1.2369 H 0 0 0.9979 1.8815 0.8373 H 0 0 0.9082 0.8906 -1.6802 H 0 0 2.2857 0.7316 -0.6109 H 0 0 0.1406 -1.4257 -0.5858 H 0 0 1.3204 -1.3572 -1.8934 H 0 0 2.0951 -2.9013 -0.1876 H 0 0 3.1961 -1.5208 -0.2479 H 0 0 2.2527 -0.7185 1.6004 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 M END > APBD29 > 32 > 72 > 7.15732 > 3.31035 > BEST > 72 > MMFF $$$$ APBD30 SciTegic09011323123D 10 9 0 0 0 0 999 V2000 1.1424 -0.1124 0.0298 C 0 0 -0.2443 0.4979 -0.0738 C 0 0 -1.2520 -0.4483 0.3865 N 0 0 1.3784 -0.3865 1.0637 H 0 0 1.2287 -1.0105 -0.5911 H 0 0 1.8966 0.6051 -0.3092 H 0 0 -0.4501 0.7793 -1.1118 H 0 0 -0.2948 1.4057 0.5359 H 0 0 -2.1787 -0.0431 0.2612 H 0 0 -1.2262 -1.2870 -0.1921 H 0 0 1 2 1 0 1 4 1 0 1 5 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 9 1 0 3 10 1 0 M END > APBD30 > 33 > 1 > 0 > -6.15027 > BEST > 1 > MMFF $$$$ APBD31 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.1716 -1.9416 -1.5163 C 0 0 -0.3263 -1.2413 -0.2612 C 0 0 0.1276 0.1480 -0.2562 N 0 0 -0.3263 0.8472 0.9445 C 0 0 0.1716 2.2842 0.9233 C 0 0 1.2660 -1.9501 -1.5590 H 0 0 -0.2035 -1.4492 -2.4199 H 0 0 -0.1738 -2.9803 -1.5305 H 0 0 -1.4213 -1.2827 -0.2421 H 0 0 0.0512 -1.7733 0.6196 H 0 0 1.1457 0.1767 -0.3059 H 0 0 -1.4213 0.8512 0.9899 H 0 0 0.0512 0.3504 1.8457 H 0 0 -0.2035 2.8205 0.0451 H 0 0 -0.1738 2.8159 1.8158 H 0 0 1.2660 2.3255 0.9093 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD31 > 34 > 1 > 0 > -8.22866 > BEST > 7 > MMFF $$$$ APBD31 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.6194 -1.7624 -1.1089 C 0 0 -0.6481 -1.2115 -0.4711 C 0 0 -0.6199 0.2412 -0.2950 N 0 0 0.3172 0.6670 0.7445 C 0 0 0.2001 2.1696 0.9570 C 0 0 1.4850 -1.6621 -0.4473 H 0 0 0.8422 -1.2511 -2.0512 H 0 0 0.4939 -2.8280 -1.3280 H 0 0 -1.4892 -1.4502 -1.1323 H 0 0 -0.8467 -1.7165 0.4815 H 0 0 -1.5571 0.5573 -0.0445 H 0 0 0.1028 0.1566 1.6904 H 0 0 1.3479 0.4376 0.4558 H 0 0 -0.8072 2.4478 1.2850 H 0 0 0.9066 2.4972 1.7266 H 0 0 0.4259 2.7186 0.0365 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD31 > 34 > 2 > 1.63336 > -6.5953 > BEST > 7 > MMFF $$$$ APBD31 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 -2.3667 0.3253 -0.1168 C 0 0 -0.9525 0.0147 0.3527 C 0 0 -0.1035 -0.2829 -0.8007 N 0 0 1.2422 -0.7123 -0.4172 C 0 0 2.0852 0.4105 0.1704 C 0 0 -2.3795 1.1877 -0.7920 H 0 0 -3.0053 0.5591 0.7411 H 0 0 -2.8080 -0.5288 -0.6417 H 0 0 -0.5717 0.8820 0.9016 H 0 0 -0.9857 -0.8394 1.0387 H 0 0 -0.5386 -1.0254 -1.3488 H 0 0 1.7459 -1.0746 -1.3209 H 0 0 1.1983 -1.5598 0.2768 H 0 0 3.1133 0.0652 0.3217 H 0 0 2.1178 1.2740 -0.5023 H 0 0 1.7029 0.7417 1.1406 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD31 > 34 > 3 > 1.63353 > -6.59513 > BEST > 7 > MMFF $$$$ APBD31 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.1960 -1.9154 -1.4005 C 0 0 0.2948 -1.0084 -0.1828 C 0 0 -0.6162 0.1227 -0.3392 N 0 0 -0.6306 1.0072 0.8249 C 0 0 0.6118 1.8802 0.9363 C 0 0 0.8670 -2.7730 -1.2868 H 0 0 0.4802 -1.3845 -2.3155 H 0 0 -0.8221 -2.2988 -1.5278 H 0 0 0.0333 -1.5871 0.7103 H 0 0 1.3309 -0.6696 -0.0794 H 0 0 -0.3706 0.6529 -1.1747 H 0 0 -0.7776 0.4339 1.7476 H 0 0 -1.5031 1.6638 0.7304 H 0 0 1.5106 1.2853 1.1241 H 0 0 0.5003 2.5836 1.7680 H 0 0 0.7684 2.4641 0.0232 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD31 > 34 > 4 > 1.89446 > -6.3342 > BEST > 7 > MMFF $$$$ APBD31 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 -0.0301 -1.2485 -1.6106 C 0 0 0.4614 -1.1223 -0.1755 C 0 0 -0.4627 -0.4025 0.7003 N 0 0 -0.6726 1.0045 0.3606 C 0 0 0.5623 1.8741 0.5511 C 0 0 -0.0378 -0.2824 -2.1241 H 0 0 0.6316 -1.9148 -2.1740 H 0 0 -1.0399 -1.6705 -1.6476 H 0 0 0.5737 -2.1349 0.2297 H 0 0 1.4605 -0.6744 -0.1546 H 0 0 -0.1212 -0.4644 1.6595 H 0 0 -1.0619 1.1143 -0.6569 H 0 0 -1.4612 1.3842 1.0209 H 0 0 0.3041 2.9273 0.3983 H 0 0 1.3506 1.6207 -0.1640 H 0 0 0.9663 1.7726 1.5639 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD31 > 34 > 5 > 3.57936 > -4.6493 > BEST > 7 > MMFF $$$$ APBD31 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.5642 -1.4025 -1.3445 C 0 0 -0.6817 -0.8268 -0.6864 C 0 0 -0.4712 -0.4005 0.6967 N 0 0 0.4645 0.7102 0.8694 C 0 0 -0.0298 2.0271 0.2873 C 0 0 1.0022 -2.1992 -0.7342 H 0 0 1.3258 -0.6355 -1.5139 H 0 0 0.3070 -1.8309 -2.3189 H 0 0 -1.4464 -1.6125 -0.6733 H 0 0 -1.0916 -0.0143 -1.2956 H 0 0 -1.3713 -0.1412 1.1008 H 0 0 1.4529 0.4640 0.4678 H 0 0 0.6100 0.8482 1.9474 H 0 0 -1.0199 2.2860 0.6769 H 0 0 -0.0850 1.9921 -0.8048 H 0 0 0.6574 2.8357 0.5574 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD31 > 34 > 6 > 3.57936 > -4.6493 > BEST > 7 > MMFF $$$$ APBD31 SciTegic09011323123D 16 15 0 0 0 0 999 V2000 0.2378 -1.1304 -1.6722 C 0 0 -0.4813 -1.1137 -0.3300 C 0 0 0.3077 -0.4582 0.7110 N 0 0 -0.1827 0.8660 1.0852 C 0 0 0.0263 1.9253 0.0132 C 0 0 0.4221 -0.1193 -2.0466 H 0 0 -0.3684 -1.6586 -2.4152 H 0 0 1.2002 -1.6481 -1.5979 H 0 0 -0.6434 -2.1520 -0.0192 H 0 0 -1.4762 -0.6667 -0.4409 H 0 0 1.2896 -0.4080 0.4431 H 0 0 0.3598 1.1769 1.9855 H 0 0 -1.2402 0.8180 1.3702 H 0 0 -0.5857 1.7288 -0.8722 H 0 0 -0.2588 2.9093 0.3998 H 0 0 1.0761 1.9776 -0.2937 H 0 0 1 2 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 3 1 0 2 9 1 0 2 10 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 1 0 M END > APBD31 > 34 > 7 > 5.02478 > -3.20388 > BEST > 7 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.4642 -0.0102 0.1404 C 0 0 1.2304 -0.4966 -0.6152 C 0 0 -0.0198 0.0308 -0.0333 N 0 0 -1.1706 -0.8052 -0.4286 C 0 0 -1.2471 -2.0960 0.3822 C 0 0 -0.2318 1.4339 -0.4405 C 0 0 -1.1850 2.1660 0.5002 C 0 0 2.3931 -0.2547 1.2056 H 0 0 2.6145 1.0685 0.0442 H 0 0 3.3593 -0.5017 -0.2555 H 0 0 1.3108 -0.2405 -1.6793 H 0 0 1.2522 -1.5901 -0.5589 H 0 0 -1.1455 -1.0316 -1.5022 H 0 0 -2.1129 -0.2771 -0.2470 H 0 0 -1.2666 -1.8835 1.4565 H 0 0 -0.4078 -2.7669 0.1794 H 0 0 -2.1659 -2.6371 0.1325 H 0 0 0.7104 1.9917 -0.4116 H 0 0 -0.5956 1.4957 -1.4740 H 0 0 -0.8357 2.1064 1.5365 H 0 0 -1.2361 3.2251 0.2260 H 0 0 -2.2024 1.7681 0.4566 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 1 > 0 > 1.30413 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.4198 -0.4064 0.1971 C 0 0 1.3179 0.2766 -0.6083 C 0 0 -0.0203 0.0352 -0.0332 N 0 0 -0.5004 -1.3165 -0.3826 C 0 0 -1.5931 -1.7999 0.5670 C 0 0 -0.9768 1.0617 -0.4924 C 0 0 -0.8075 2.3797 0.2585 C 0 0 2.3546 -1.4970 0.1527 H 0 0 2.3834 -0.1014 1.2484 H 0 0 3.4001 -0.1211 -0.1992 H 0 0 1.5551 1.3459 -0.6003 H 0 0 1.3612 -0.0414 -1.6578 H 0 0 0.3120 -2.0472 -0.3067 H 0 0 -0.8544 -1.3551 -1.4206 H 0 0 -2.5107 -1.2115 0.4818 H 0 0 -1.2537 -1.7606 1.6076 H 0 0 -1.8493 -2.8401 0.3390 H 0 0 -0.8918 1.2268 -1.5740 H 0 0 -2.0075 0.7393 -0.3099 H 0 0 0.1510 2.8612 0.0462 H 0 0 -1.5971 3.0789 -0.0367 H 0 0 -0.8845 2.2272 1.3403 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 2 > 2.99999999999745e-005 > 1.30416 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.0293 -0.1622 -0.5754 C 0 0 1.0216 -0.0449 0.5643 C 0 0 -0.3934 0.0697 0.1780 N 0 0 -0.9176 -1.1103 -0.5318 C 0 0 -0.8198 -2.4085 0.2631 C 0 0 -0.7082 1.2899 -0.5855 C 0 0 -0.3901 2.5850 0.1549 C 0 0 2.0091 0.7154 -1.2281 H 0 0 3.0417 -0.2410 -0.1648 H 0 0 1.8535 -1.0543 -1.1836 H 0 0 1.1486 -0.9037 1.2338 H 0 0 1.2998 0.8104 1.1910 H 0 0 -1.9843 -0.9509 -0.7363 H 0 0 -0.4307 -1.2394 -1.5058 H 0 0 -1.2542 -2.2948 1.2618 H 0 0 -1.3709 -3.2022 -0.2525 H 0 0 0.2156 -2.7463 0.3674 H 0 0 -0.2063 1.2919 -1.5604 H 0 0 -1.7864 1.3066 -0.7912 H 0 0 -0.7976 3.4386 -0.3974 H 0 0 -0.8374 2.5896 1.1543 H 0 0 0.6877 2.7454 0.2522 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 3 > 0.0138 > 1.31793 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.2144 -0.4859 0.2207 C 0 0 1.1707 -0.3302 -0.8821 C 0 0 -0.1580 0.1483 -0.4627 N 0 0 -0.8354 -0.7326 0.5026 C 0 0 -1.0297 -2.1620 0.0036 C 0 0 -0.0967 1.5412 0.0130 C 0 0 -1.4563 2.2334 -0.0024 C 0 0 2.4037 0.4601 0.7365 H 0 0 1.9150 -1.2329 0.9616 H 0 0 3.1630 -0.8182 -0.2143 H 0 0 1.5682 0.3547 -1.6426 H 0 0 1.0666 -1.2847 -1.4108 H 0 0 -0.3086 -0.7505 1.4642 H 0 0 -1.8396 -0.3446 0.7052 H 0 0 -1.5137 -2.1753 -0.9785 H 0 0 -1.6705 -2.7143 0.6992 H 0 0 -0.0817 -2.7037 -0.0654 H 0 0 0.5556 2.1249 -0.6492 H 0 0 0.3354 1.6018 1.0192 H 0 0 -1.9329 2.1460 -0.9844 H 0 0 -1.3324 3.2998 0.2148 H 0 0 -2.1349 1.8247 0.7517 H 0 0 1 2 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 3 1 0 2 11 1 0 2 12 1 0 3 4 1 0 3 6 1 0 4 5 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 7 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 4 > 0.0570299999999999 > 1.36116 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.0997 -0.5239 -0.8275 C 0 0 1.3190 -0.2771 0.4605 C 0 0 -0.0733 0.1787 0.3049 N 0 0 -0.9368 -0.7685 -0.4190 C 0 0 -1.0068 -2.1528 0.2203 C 0 0 -0.1295 1.5301 -0.2789 C 0 0 -1.4570 2.2344 -0.0147 C 0 0 2.1645 0.3789 -1.4420 H 0 0 1.6530 -1.3223 -1.4272 H 0 0 3.1229 -0.8302 -0.5851 H 0 0 1.3409 -1.1881 1.0697 H 0 0 1.8661 0.4604 1.0625 H 0 0 -0.6309 -0.8659 -1.4675 H 0 0 -1.9641 -0.3884 -0.4290 H 0 0 -1.2669 -2.0850 1.2819 H 0 0 -0.0618 -2.6959 0.1250 H 0 0 -1.7782 -2.7521 -0.2750 H 0 0 0.6493 2.1569 0.1741 H 0 0 0.0673 1.5084 -1.3577 H 0 0 -1.7006 2.2298 1.0530 H 0 0 -1.3938 3.2789 -0.3382 H 0 0 -2.2840 1.7738 -0.5624 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 5 > 0.05715 > 1.36128 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.0010 -0.2632 -0.9241 C 0 0 1.1340 -0.0270 0.3052 C 0 0 -0.2817 0.0512 -0.0958 N 0 0 -1.0841 -1.0335 0.4956 C 0 0 -0.7254 -2.4053 -0.0686 C 0 0 -0.8774 1.3578 0.2326 C 0 0 -0.3101 2.4902 -0.6188 C 0 0 1.8957 0.5509 -1.6487 H 0 0 1.7401 -1.2021 -1.4232 H 0 0 3.0553 -0.3197 -0.6345 H 0 0 1.4737 0.8871 0.8073 H 0 0 1.3157 -0.8294 1.0307 H 0 0 -2.1446 -0.8708 0.2651 H 0 0 -0.9942 -1.0402 1.5892 H 0 0 -0.8103 -2.4150 -1.1605 H 0 0 0.2899 -2.7104 0.2009 H 0 0 -1.4121 -3.1612 0.3267 H 0 0 -0.7587 1.5900 1.2984 H 0 0 -1.9560 1.3293 0.0317 H 0 0 -0.4231 2.2729 -1.6863 H 0 0 0.7494 2.6708 -0.4148 H 0 0 -0.8490 3.4199 -0.4081 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 6 > 1.10442 > 2.40855 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.6092 0.1554 0.0968 C 0 0 1.4213 -0.4836 -0.6168 C 0 0 0.1132 -0.0983 -0.0531 N 0 0 -0.9479 -0.9630 -0.6043 C 0 0 -1.7984 -1.5375 0.5220 C 0 0 -0.1682 1.3333 -0.2724 C 0 0 -1.4327 1.8304 0.4225 C 0 0 2.6844 1.2273 -0.1073 H 0 0 2.5453 0.0087 1.1800 H 0 0 3.5408 -0.3060 -0.2482 H 0 0 1.4682 -0.2611 -1.6902 H 0 0 1.5496 -1.5684 -0.5069 H 0 0 -0.5283 -1.8149 -1.1554 H 0 0 -1.5797 -0.4341 -1.3283 H 0 0 -2.3068 -0.7572 1.0950 H 0 0 -1.1863 -2.1252 1.2147 H 0 0 -2.5658 -2.2009 0.1097 H 0 0 0.6507 1.9373 0.1321 H 0 0 -0.2295 1.5575 -1.3450 H 0 0 -1.4108 1.6002 1.4928 H 0 0 -2.3378 1.3963 -0.0121 H 0 0 -1.5105 2.9179 0.3175 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 7 > 1.72291 > 3.02704 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.5183 0.1526 -0.7962 C 0 0 1.5002 -0.4813 0.1474 C 0 0 0.1045 -0.0992 -0.1415 N 0 0 -0.8213 -0.9590 0.6210 C 0 0 -1.8848 -1.5394 -0.3031 C 0 0 -0.1276 1.3342 0.1197 C 0 0 -1.5075 1.8272 -0.3065 C 0 0 3.5004 -0.3082 -0.6453 H 0 0 2.6335 1.2253 -0.6174 H 0 0 2.2354 0.0003 -1.8430 H 0 0 1.6044 -1.5669 0.0207 H 0 0 1.7639 -0.2520 1.1876 H 0 0 -0.2977 -1.8081 1.0795 H 0 0 -1.2907 -0.4246 1.4559 H 0 0 -1.4278 -2.1333 -1.1021 H 0 0 -2.5519 -2.1982 0.2625 H 0 0 -2.4991 -0.7621 -0.7657 H 0 0 0.5912 1.9345 -0.4478 H 0 0 0.0308 1.5665 1.1805 H 0 0 -2.3049 1.3958 0.3056 H 0 0 -1.7035 1.5906 -1.3575 H 0 0 -1.5638 2.9153 -0.1944 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 8 > 1.72305 > 3.02718 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.2321 -0.7818 -0.3402 C 0 0 1.1825 0.1203 0.2985 C 0 0 -0.0678 0.0884 -0.4737 N 0 0 -1.1153 -0.7439 0.1385 C 0 0 -0.7786 -2.2301 0.1672 C 0 0 -0.5628 1.4399 -0.7856 C 0 0 -1.0192 2.2820 0.4037 C 0 0 3.1700 -0.7181 0.2214 H 0 0 1.9261 -1.8309 -0.3554 H 0 0 2.4392 -0.4729 -1.3706 H 0 0 1.6116 1.1304 0.3174 H 0 0 1.0253 -0.1582 1.3476 H 0 0 -2.0392 -0.6412 -0.4449 H 0 0 -1.3436 -0.4109 1.1582 H 0 0 -1.6503 -2.8026 0.5015 H 0 0 0.0387 -2.4468 0.8614 H 0 0 -0.5027 -2.5936 -0.8281 H 0 0 -1.3946 1.3572 -1.4967 H 0 0 0.2190 1.9865 -1.3287 H 0 0 -0.2246 2.4057 1.1456 H 0 0 -1.8898 1.8422 0.8996 H 0 0 -1.3088 3.2804 0.0592 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 9 > 2.14639 > 3.45052 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.1750 -0.7229 0.2309 C 0 0 1.3975 -0.1095 -0.9262 C 0 0 -0.0107 0.2177 -0.6833 N 0 0 -0.8899 -0.9439 -0.5193 C 0 0 -1.0932 -1.4845 0.8942 C 0 0 -0.1994 1.3129 0.2691 C 0 0 -1.5825 1.9486 0.1663 C 0 0 1.8346 -1.7385 0.4484 H 0 0 3.2360 -0.7897 -0.0331 H 0 0 2.1003 -0.1203 1.1407 H 0 0 1.4662 -0.7814 -1.7912 H 0 0 1.9171 0.8037 -1.2444 H 0 0 -1.8769 -0.6765 -0.9174 H 0 0 -0.5470 -1.7631 -1.1642 H 0 0 -1.7251 -2.3785 0.8570 H 0 0 -0.1536 -1.7677 1.3723 H 0 0 -1.5993 -0.7597 1.5387 H 0 0 0.5266 2.1080 0.0559 H 0 0 -0.0122 0.9925 1.3001 H 0 0 -1.6426 2.8184 0.8289 H 0 0 -1.7821 2.2918 -0.8544 H 0 0 -2.3778 1.2565 0.4582 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 10 > 3.00285 > 4.30698 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.2432 0.3352 0.4418 C 0 0 1.4744 -0.2055 -0.7567 C 0 0 0.0115 -0.2106 -0.6630 N 0 0 -0.5061 -1.1451 0.3373 C 0 0 -1.9759 -1.4885 0.1159 C 0 0 -0.6092 1.1172 -0.6937 C 0 0 -0.8333 1.8255 0.6402 C 0 0 3.3151 0.1577 0.3019 H 0 0 1.9484 -0.1555 1.3739 H 0 0 2.1090 1.4145 0.5505 H 0 0 1.8138 -1.2317 -0.9484 H 0 0 1.7759 0.3560 -1.6503 H 0 0 -0.3606 -0.7713 1.3571 H 0 0 0.0490 -2.0897 0.2723 H 0 0 -2.2896 -2.2590 0.8280 H 0 0 -2.1400 -1.8802 -0.8937 H 0 0 -2.6284 -0.6224 0.2592 H 0 0 -0.0350 1.7805 -1.3531 H 0 0 -1.5852 1.0199 -1.1858 H 0 0 -1.5428 1.2858 1.2742 H 0 0 -1.2549 2.8204 0.4600 H 0 0 0.0926 1.9598 1.2025 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 11 > 3.00285 > 4.30698 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 1.0286 -1.9717 -0.5505 C 0 0 0.9394 -1.1997 0.7635 C 0 0 0.2058 0.0712 0.7535 N 0 0 -1.2183 -0.0463 1.0766 C 0 0 -2.1271 -0.6345 0.0050 C 0 0 0.5415 0.9418 -0.3747 C 0 0 0.0718 2.3817 -0.1938 C 0 0 1.5832 -1.4123 -1.3104 H 0 0 0.0460 -2.2199 -0.9555 H 0 0 1.5649 -2.9128 -0.3875 H 0 0 0.5383 -1.8618 1.5409 H 0 0 1.9661 -0.9805 1.0844 H 0 0 -1.3320 -0.6392 1.9935 H 0 0 -1.6045 0.9424 1.3515 H 0 0 -2.0497 -0.0946 -0.9429 H 0 0 -1.9122 -1.6913 -0.1698 H 0 0 -3.1704 -0.5698 0.3331 H 0 0 0.1438 0.5511 -1.3182 H 0 0 1.6333 0.9775 -0.4813 H 0 0 0.4753 3.0081 -0.9964 H 0 0 -1.0188 2.4621 -0.2333 H 0 0 0.4190 2.7945 0.7592 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 12 > 3.19218 > 4.49631 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 1.8287 -0.0873 -1.1361 C 0 0 1.3221 -0.2833 0.2870 C 0 0 -0.0858 0.0303 0.5436 N 0 0 -1.0687 -0.7720 -0.1869 C 0 0 -0.9564 -2.2688 0.0848 C 0 0 -0.3935 1.4648 0.5755 C 0 0 -0.8150 2.1241 -0.7353 C 0 0 1.8429 0.9685 -1.4168 H 0 0 2.8586 -0.4528 -1.2123 H 0 0 1.2314 -0.6411 -1.8658 H 0 0 1.5166 -1.3210 0.5827 H 0 0 1.9517 0.3075 0.9650 H 0 0 -1.0085 -0.5986 -1.2673 H 0 0 -2.0759 -0.4695 0.1275 H 0 0 -0.9730 -2.4784 1.1595 H 0 0 -0.0412 -2.6921 -0.3401 H 0 0 -1.8022 -2.7942 -0.3713 H 0 0 0.4494 2.0231 1.0018 H 0 0 -1.2138 1.6061 1.2912 H 0 0 -0.9721 3.1960 -0.5730 H 0 0 -0.0604 2.0179 -1.5168 H 0 0 -1.7580 1.7131 -1.1090 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 13 > 3.19247 > 4.4966 > BEST > 14 > MMFF $$$$ APBD32 SciTegic09011323123D 22 21 0 0 0 0 999 V2000 2.0177 -0.0952 0.5259 C 0 0 1.2898 -0.3549 -0.7876 C 0 0 -0.1033 0.0647 -0.8518 N 0 0 -1.1236 -0.9330 -0.5607 C 0 0 -1.0043 -1.6570 0.7750 C 0 0 -0.4061 1.4534 -0.5346 C 0 0 -0.8277 1.7461 0.9004 C 0 0 2.1128 0.9763 0.7268 H 0 0 3.0316 -0.5061 0.4733 H 0 0 1.5153 -0.5648 1.3754 H 0 0 1.8377 0.1659 -1.5834 H 0 0 1.3737 -1.4196 -1.0395 H 0 0 -2.1216 -0.4832 -0.6365 H 0 0 -1.0952 -1.6890 -1.3558 H 0 0 -1.8555 -2.3339 0.9051 H 0 0 -1.0015 -0.9645 1.6205 H 0 0 -0.0964 -2.2662 0.8214 H 0 0 -1.2171 1.7834 -1.1964 H 0 0 0.4465 2.0930 -0.7951 H 0 0 -0.0766 1.4216 1.6250 H 0 0 -0.9685 2.8244 1.0310 H 0 0 -1.7788 1.2635 1.1455 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 M END > APBD32 > 35 > 14 > 6.69299 > 7.99712 > BEST > 14 > MMFF $$$$ APBD33 SciTegic09011323123D 7 6 0 0 0 0 999 V2000 -0.2490 -0.3389 0.3916 C 0 0 0.2143 0.2885 -0.8332 N 0 0 0.0906 -1.3775 0.4358 H 0 0 0.1359 0.1935 1.2660 H 0 0 -1.3418 -0.3318 0.4297 H 0 0 -0.0833 1.2632 -0.8479 H 0 0 1.2333 0.3031 -0.8418 H 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 M END > APBD33 > 36 > 1 > 0 > -1.69453 > BEST > 1 > MMFF $$$$ APBD34 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 2.1103 -0.8281 1.5192 O 0 0 1.6204 -0.1737 0.3555 C 0 0 0.0970 -0.2111 0.3470 C 0 0 -0.4131 0.4733 -0.8380 N 0 0 -1.8694 0.4644 -0.8613 C 0 0 1.7970 -1.7483 1.4915 H 0 0 1.9897 0.8570 0.3717 H 0 0 2.0399 -0.6739 -0.5241 H 0 0 -0.2376 -1.2556 0.3633 H 0 0 -0.2806 0.2570 1.2646 H 0 0 -0.0820 1.4377 -0.8444 H 0 0 -2.2881 0.9845 0.0065 H 0 0 -2.2225 0.9751 -1.7626 H 0 0 -2.2589 -0.5584 -0.8887 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD34 > 37 > 1 > 0 > -0.17448 > BEST > 9 > MMFF $$$$ APBD34 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.7555 -0.2151 1.5859 O 0 0 1.6934 -0.5906 0.2160 C 0 0 0.2452 -0.6912 -0.2529 C 0 0 -0.3745 0.6357 -0.2655 N 0 0 -1.7528 0.5654 -0.7314 C 0 0 1.2666 -0.8834 2.0957 H 0 0 2.2569 0.1426 -0.3704 H 0 0 2.1932 -1.5590 0.1090 H 0 0 0.2262 -1.1247 -1.2593 H 0 0 -0.3124 -1.3495 0.4234 H 0 0 0.1571 1.2542 -0.8776 H 0 0 -2.3607 -0.0664 -0.0759 H 0 0 -2.1921 1.5677 -0.7221 H 0 0 -1.8117 0.1814 -1.7551 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD34 > 37 > 2 > 0.78031 > 0.60583 > BEST > 9 > MMFF $$$$ APBD34 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.7744 -1.2169 1.0035 O 0 0 1.6760 0.1584 0.6569 C 0 0 0.2173 0.5704 0.4844 C 0 0 -0.3579 -0.0887 -0.6902 N 0 0 -1.7457 0.3076 -0.8859 C 0 0 1.2721 -1.3490 1.8256 H 0 0 2.2535 0.3277 -0.2579 H 0 0 2.1411 0.7421 1.4581 H 0 0 -0.3501 0.2866 1.3783 H 0 0 0.1662 1.6590 0.3673 H 0 0 0.1832 0.1582 -1.5185 H 0 0 -2.3629 0.0264 -0.0265 H 0 0 -2.1507 -0.2056 -1.7636 H 0 0 -1.8357 1.3857 -1.0547 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD34 > 37 > 3 > 0.78032 > 0.60584 > BEST > 9 > MMFF $$$$ APBD34 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 2.0905 -0.8925 1.3420 O 0 0 1.2776 -0.6050 0.2100 C 0 0 0.2227 0.4295 0.5883 C 0 0 -0.5640 0.8969 -0.5523 N 0 0 -1.4771 -0.1210 -1.0566 C 0 0 1.5087 -1.2423 2.0383 H 0 0 1.9317 -0.2257 -0.5817 H 0 0 0.8314 -1.5435 -0.1323 H 0 0 -0.4262 0.0431 1.3843 H 0 0 0.7343 1.2947 1.0283 H 0 0 -1.1121 1.7060 -0.2596 H 0 0 -2.1554 -0.4770 -0.2745 H 0 0 -2.0876 0.3081 -1.8576 H 0 0 -0.9404 -0.9725 -1.4846 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD34 > 37 > 4 > 1.51404 > 1.33956 > BEST > 9 > MMFF $$$$ APBD34 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 2.0848 -0.6626 1.4772 O 0 0 1.2587 0.1585 0.6597 C 0 0 0.2503 -0.7111 -0.0837 C 0 0 -0.5433 0.0315 -1.0621 N 0 0 -1.5034 0.9316 -0.4358 C 0 0 1.5058 -1.1232 2.1083 H 0 0 1.9090 0.6910 -0.0418 H 0 0 0.7717 0.8958 1.3049 H 0 0 0.8021 -1.4959 -0.6162 H 0 0 -0.3950 -1.2437 0.6262 H 0 0 -1.0553 -0.6358 -1.6394 H 0 0 -2.1150 1.4024 -1.2122 H 0 0 -1.0072 1.7373 0.1128 H 0 0 -2.1772 0.3952 0.2401 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD34 > 37 > 5 > 1.51404 > 1.33956 > BEST > 9 > MMFF $$$$ APBD34 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.4314 -0.7404 1.5453 O 0 0 1.4312 -0.7150 0.1240 C 0 0 0.7946 0.5738 -0.3883 C 0 0 -0.6131 0.7229 -0.0066 N 0 0 -1.4888 -0.1942 -0.7254 C 0 0 0.5064 -0.6641 1.8356 H 0 0 2.4743 -0.7644 -0.2047 H 0 0 0.9277 -1.6122 -0.2475 H 0 0 0.9076 0.6482 -1.4760 H 0 0 1.3366 1.4200 0.0506 H 0 0 -0.9057 1.6778 -0.2152 H 0 0 -1.2951 -1.2366 -0.4574 H 0 0 -2.5289 0.0168 -0.4568 H 0 0 -1.3942 -0.0758 -1.8097 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD34 > 37 > 6 > 2.20251 > 2.02803 > BEST > 9 > MMFF $$$$ APBD34 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.4798 -1.0787 1.2761 O 0 0 1.3272 0.2718 0.8591 C 0 0 0.8287 0.3409 -0.5822 C 0 0 -0.4806 -0.2877 -0.7822 N 0 0 -1.5678 0.4802 -0.1883 C 0 0 2.0969 -1.5083 0.6595 H 0 0 2.3038 0.7607 0.9401 H 0 0 0.6512 0.7756 1.5556 H 0 0 0.8117 1.3810 -0.9279 H 0 0 1.5421 -0.1960 -1.2187 H 0 0 -0.6522 -0.3667 -1.7848 H 0 0 -1.5955 1.5046 -0.5736 H 0 0 -1.4994 0.5060 0.9028 H 0 0 -2.5219 0.0047 -0.4374 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD34 > 37 > 7 > 2.4387 > 2.26422 > BEST > 9 > MMFF $$$$ APBD34 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 1.1385 -0.4901 1.6620 O 0 0 1.6398 -0.1334 0.3818 C 0 0 0.6573 -0.5126 -0.7247 C 0 0 -0.4292 0.4513 -0.9138 N 0 0 -1.4315 0.4055 0.1393 C 0 0 0.9672 -1.4472 1.6541 H 0 0 1.8626 0.9386 0.3778 H 0 0 2.5856 -0.6667 0.2384 H 0 0 1.2112 -0.5446 -1.6699 H 0 0 0.2484 -1.5168 -0.5631 H 0 0 -0.0482 1.3942 -0.9827 H 0 0 -2.2688 1.0559 -0.1332 H 0 0 -1.8323 -0.6050 0.2679 H 0 0 -1.0385 0.7629 1.0952 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD34 > 37 > 8 > 3.23177 > 3.05729 > BEST > 9 > MMFF $$$$ APBD34 SciTegic09011323123D 14 13 0 0 0 0 999 V2000 -1.6080 -1.3164 -0.3611 O 0 0 -1.5862 -0.0596 0.3006 C 0 0 -0.3421 0.7439 -0.0737 C 0 0 0.8606 0.3631 0.6705 N 0 0 1.4230 -0.9096 0.2470 C 0 0 -1.5733 -1.1454 -1.3176 H 0 0 -1.6506 -0.2298 1.3802 H 0 0 -2.4864 0.4865 -0.0010 H 0 0 -0.5358 1.7955 0.1674 H 0 0 -0.1507 0.6964 -1.1521 H 0 0 0.6554 0.3315 1.6685 H 0 0 2.3813 -1.0651 0.7528 H 0 0 0.7756 -1.7512 0.5087 H 0 0 1.6173 -0.9238 -0.8302 H 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 7 1 0 2 8 1 0 3 4 1 0 3 9 1 0 3 10 1 0 4 5 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 M END > APBD34 > 37 > 9 > 3.2318 > 3.05732 > BEST > 9 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.2879 1.4011 -2.1864 C 0 0 -2.6500 0.4274 -1.2085 C 0 0 -1.1728 0.7483 -0.9817 C 0 0 -0.5341 -0.2349 0.0022 C 0 0 0.9465 0.0901 0.2278 C 0 0 1.6622 -0.9252 1.1332 C 0 0 3 0 0 0 3.1523 -0.6403 1.1902 C 0 0 3.8601 -1.7042 1.6548 O 0 0 3.6800 0.4165 0.8688 O 0 0 1.1731 -0.8700 2.5071 N 0 0 -2.7902 1.3611 -3.1607 H 0 0 -4.3436 1.1532 -2.3339 H 0 0 -3.2292 2.4282 -1.8122 H 0 0 -3.1908 0.4688 -0.2558 H 0 0 -2.7543 -0.5924 -1.5968 H 0 0 -1.0737 1.7703 -0.5958 H 0 0 -0.6382 0.7108 -1.9386 H 0 0 -1.0787 -0.1951 0.9523 H 0 0 -0.6303 -1.2559 -0.3862 H 0 0 1.0381 1.1011 0.6473 H 0 0 1.4562 0.1178 -0.7447 H 0 0 1.5187 -1.9287 0.7149 H 0 0 3.3219 -2.4917 1.8838 H 0 0 1.6323 -1.5882 3.0663 H 0 0 0.1794 -1.0929 2.5317 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 1 > 0 > 0.27093 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.0169 1.1001 -2.3618 C 0 0 -1.8687 0.2090 -1.9157 C 0 0 -1.2908 0.6683 -0.5773 C 0 0 -0.1366 -0.2322 -0.1311 C 0 0 0.4456 0.2335 1.2085 C 0 0 1.5464 -0.6970 1.7309 C 0 0 3 0 0 0 2.7900 -0.6128 0.8708 C 0 0 2.8219 -1.6328 -0.0252 O 0 0 3.6494 0.2550 0.9352 O 0 0 1.9393 -0.2878 3.0803 N 0 0 -2.6845 2.1357 -2.4856 H 0 0 -3.4148 0.7541 -3.3209 H 0 0 -3.8316 1.0856 -1.6308 H 0 0 -1.0859 0.2203 -2.6831 H 0 0 -2.2266 -0.8238 -1.8322 H 0 0 -2.0793 0.6604 0.1850 H 0 0 -0.9367 1.7026 -0.6655 H 0 0 0.6429 -0.2246 -0.9014 H 0 0 -0.4929 -1.2652 -0.0375 H 0 0 -0.3682 0.2822 1.9440 H 0 0 0.8339 1.2544 1.0947 H 0 0 1.1946 -1.7339 1.7754 H 0 0 3.6144 -1.5866 -0.6014 H 0 0 1.1297 -0.3252 3.6986 H 0 0 2.6134 -0.9535 3.4570 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 2 > 0.71944 > 0.99037 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.2974 1.1645 -2.3586 C 0 0 -2.7005 0.5046 -1.1258 C 0 0 -1.1756 0.6082 -1.1180 C 0 0 -0.5785 -0.0572 0.1244 C 0 0 0.9500 0.0519 0.1311 C 0 0 1.6095 -0.6918 1.3008 C 0 0 3 0 0 0 3.1182 -0.6406 1.1592 C 0 0 3.5308 -1.4872 0.1793 O 0 0 3.8846 0.0529 1.8124 O 0 0 1.2668 -0.0909 2.5893 N 0 0 -2.9312 0.6891 -3.2742 H 0 0 -4.3884 1.0784 -2.3440 H 0 0 -3.0411 2.2281 -2.3972 H 0 0 -3.0024 -0.5489 -1.1002 H 0 0 -3.1110 0.9819 -0.2284 H 0 0 -0.8786 1.6637 -1.1476 H 0 0 -0.7710 0.1332 -2.0201 H 0 0 -0.8707 -1.1139 0.1501 H 0 0 -0.9953 0.4184 1.0194 H 0 0 1.2427 1.1105 0.1478 H 0 0 1.3360 -0.3508 -0.8145 H 0 0 1.3017 -1.7439 1.3171 H 0 0 4.5053 -1.4679 0.0687 H 0 0 0.2626 -0.1583 2.7469 H 0 0 1.7024 -0.6244 3.3412 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 3 > 0.97292 > 1.24385 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 0 0 999 V2000 -3.1285 1.2574 -2.3123 C 0 0 -2.5738 0.4421 -1.1551 C 0 0 -1.0577 0.5970 -1.0368 C 0 0 -0.5030 -0.2269 0.1274 C 0 0 1.0169 -0.0690 0.2446 C 0 0 1.6253 -0.9347 1.3557 C 0 0 1 0 0 0 3.1355 -0.7990 1.3619 C 0 0 3.6742 -1.4412 0.2924 O 0 0 3.8050 -0.2050 2.1949 O 0 0 1.1257 -0.5371 2.6717 N 0 0 -4.2140 1.1332 -2.3776 H 0 0 -2.9159 2.3229 -2.1791 H 0 0 -2.6921 0.9359 -3.2634 H 0 0 -2.8301 -0.6133 -1.3035 H 0 0 -3.0549 0.7653 -0.2246 H 0 0 -0.8067 1.6546 -0.8907 H 0 0 -0.5822 0.2781 -1.9724 H 0 0 -0.7503 -1.2849 -0.0222 H 0 0 -0.9875 0.0918 1.0577 H 0 0 1.2660 0.9875 0.4126 H 0 0 1.4761 -0.3373 -0.7158 H 0 0 1.3767 -1.9912 1.2029 H 0 0 4.6521 -1.3655 0.2772 H 0 0 1.5766 -1.0934 3.3969 H 0 0 1.3667 0.4356 2.8576 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 4 > 1.08258 > 1.35351 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0405 0.0699 -2.6619 C 0 0 -1.5622 0.8621 -1.4556 C 0 0 -0.8494 -0.0353 -0.4429 C 0 0 -0.3713 0.7686 0.7681 C 0 0 0.2501 -0.0985 1.8711 C 0 0 1.5242 -0.8505 1.4674 C 0 0 3 0 0 0 2.6575 0.1091 1.1712 C 0 0 2.7460 0.3477 -0.1627 O 0 0 3.3908 0.6313 1.9990 O 0 0 1.9656 -1.6953 2.5800 N 0 0 -1.1998 -0.4038 -3.1787 H 0 0 -2.7453 -0.7125 -2.3629 H 0 0 -2.5475 0.7303 -3.3724 H 0 0 -0.8841 1.6552 -1.7917 H 0 0 -2.4224 1.3492 -0.9819 H 0 0 -1.5306 -0.8285 -0.1120 H 0 0 0.0010 -0.5208 -0.9338 H 0 0 0.3395 1.5391 0.4482 H 0 0 -1.2275 1.3014 1.2014 H 0 0 0.4653 0.5551 2.7275 H 0 0 -0.5072 -0.8168 2.2125 H 0 0 1.3533 -1.5013 0.6041 H 0 0 3.4666 0.9793 -0.3725 H 0 0 2.7671 -2.2538 2.2880 H 0 0 1.2297 -2.3595 2.8174 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 5 > 1.38134 > 1.65227 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.1731 -0.0635 -2.4377 C 0 0 -1.2277 0.6314 -1.4697 C 0 0 -1.5273 0.2415 -0.0220 C 0 0 -0.6763 0.9987 1.0019 C 0 0 0.8425 0.8232 0.8694 C 0 0 1.3426 -0.6280 0.9442 C 0 0 3 0 0 0 2.8526 -0.6932 0.7914 C 0 0 3.2867 -1.9547 0.5291 O 0 0 3.6128 0.2611 0.8906 O 0 0 1.0069 -1.2371 2.2273 N 0 0 -2.0827 -1.1517 -2.3607 H 0 0 -3.2135 0.2108 -2.2357 H 0 0 -1.9400 0.2249 -3.4676 H 0 0 -0.1991 0.3620 -1.7320 H 0 0 -1.3228 1.7166 -1.5908 H 0 0 -1.3990 -0.8393 0.1071 H 0 0 -2.5825 0.4519 0.1940 H 0 0 -0.9044 2.0696 0.9265 H 0 0 -0.9904 0.6943 2.0078 H 0 0 1.3198 1.4191 1.6598 H 0 0 1.1794 1.2732 -0.0731 H 0 0 0.8989 -1.2023 0.1237 H 0 0 2.5799 -2.6327 0.4736 H 0 0 1.3752 -2.1856 2.2754 H 0 0 1.4397 -0.7152 2.9883 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 6 > 1.43387 > 1.7048 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.7602 1.9704 -1.7057 C 0 0 -1.6523 0.8804 -1.1318 C 0 0 -0.9904 0.0825 -0.0042 C 0 0 0.2243 -0.7216 -0.4710 C 0 0 0.7403 -1.7547 0.5435 C 0 0 1.3480 -1.2226 1.8506 C 0 0 3 0 0 0 2.4084 -0.1647 1.6035 C 0 0 3.5371 -0.6940 1.0612 O 0 0 2.2923 1.0289 1.8495 O 0 0 0.3378 -0.6576 2.7427 N 0 0 -1.3160 2.5629 -2.4395 H 0 0 -0.4102 2.6466 -0.9193 H 0 0 0.1122 1.5485 -2.2133 H 0 0 -2.5637 1.3465 -0.7387 H 0 0 -1.9645 0.2034 -1.9354 H 0 0 -0.7012 0.7773 0.7912 H 0 0 -1.7382 -0.6008 0.4161 H 0 0 1.0386 -0.0444 -0.7514 H 0 0 -0.0478 -1.2675 -1.3837 H 0 0 1.5080 -2.3500 0.0313 H 0 0 -0.0682 -2.4594 0.7788 H 0 0 1.8212 -2.0519 2.3906 H 0 0 3.5180 -1.6643 0.9189 H 0 0 -0.3782 -1.3567 2.9362 H 0 0 0.7617 -0.4273 3.6407 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 7 > 1.49355 > 1.76448 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.3895 0.7008 -2.4984 C 0 0 -2.2187 0.7164 -0.9877 C 0 0 -0.7619 0.4818 -0.5857 C 0 0 -0.5990 0.4929 0.9355 C 0 0 0.8613 0.3887 1.3932 C 0 0 1.6124 -0.8757 0.9514 C 0 0 3 0 0 0 3.0320 -0.8412 1.4857 C 0 0 3.7709 0.0763 0.8077 O 0 0 3.4825 -1.5255 2.3933 O 0 0 0.9783 -2.0888 1.4658 N 0 0 -2.0854 -0.2636 -2.9178 H 0 0 -3.4379 0.8708 -2.7629 H 0 0 -1.7886 1.4854 -2.9692 H 0 0 -2.8561 -0.0582 -0.5456 H 0 0 -2.5623 1.6816 -0.5977 H 0 0 -0.1288 1.2595 -1.0295 H 0 0 -0.4297 -0.4801 -0.9921 H 0 0 -1.1933 -0.3140 1.3796 H 0 0 -1.0102 1.4297 1.3326 H 0 0 0.8837 0.4621 2.4893 H 0 0 1.4005 1.2736 1.0300 H 0 0 1.6678 -0.9475 -0.1403 H 0 0 4.6936 0.1159 1.1382 H 0 0 0.0390 -2.1769 1.0811 H 0 0 1.4907 -2.9071 1.1377 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 8 > 1.51702 > 1.78795 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.4034 0.6382 -2.7328 C 0 0 -2.2199 0.3689 -1.4782 C 0 0 -1.4722 0.6873 -0.1817 C 0 0 -0.2624 -0.2197 0.0596 C 0 0 0.3876 0.0744 1.4175 C 0 0 1.5538 -0.8697 1.7322 C 0 0 3 0 0 0 2.7356 -0.6043 0.8232 C 0 0 2.7520 -1.4855 -0.2099 O 0 0 3.5611 0.2873 0.9618 O 0 0 2.0173 -0.6423 3.1020 N 0 0 -0.5479 -0.0393 -2.8081 H 0 0 -2.0229 0.4883 -3.6229 H 0 0 -1.0331 1.6680 -2.7477 H 0 0 -2.5470 -0.6773 -1.4733 H 0 0 -3.1270 0.9840 -1.5151 H 0 0 -2.1751 0.5780 0.6535 H 0 0 -1.1522 1.7364 -0.1898 H 0 0 0.4729 -0.0700 -0.7376 H 0 0 -0.5775 -1.2693 0.0233 H 0 0 -0.3778 -0.0215 2.1989 H 0 0 0.7291 1.1180 1.4322 H 0 0 1.2444 -1.9173 1.6439 H 0 0 3.5038 -1.3197 -0.8178 H 0 0 1.2512 -0.8062 3.7541 H 0 0 2.7386 -1.3236 3.3366 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 9 > 1.5279 > 1.79883 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.5690 1.6585 -2.1609 C 0 0 -1.7206 1.1903 -0.9884 C 0 0 -1.4493 -0.3128 -1.0621 C 0 0 -0.6927 -0.8544 0.1554 C 0 0 0.7338 -0.3056 0.2758 C 0 0 1.5619 -1.0053 1.3636 C 0 0 3 0 0 0 2.9888 -0.4935 1.3357 C 0 0 3.6556 -1.0086 0.2693 O 0 0 3.4992 0.2751 2.1380 O 0 0 1.0267 -0.7490 2.7003 N 0 0 -3.5393 1.1517 -2.1709 H 0 0 -2.7498 2.7358 -2.0915 H 0 0 -2.0667 1.4588 -3.1128 H 0 0 -2.2378 1.4305 -0.0523 H 0 0 -0.7783 1.7483 -0.9936 H 0 0 -0.8895 -0.5444 -1.9765 H 0 0 -2.4053 -0.8463 -1.1347 H 0 0 -0.6492 -1.9472 0.0710 H 0 0 -1.2652 -0.6276 1.0620 H 0 0 0.7051 0.7731 0.4760 H 0 0 1.2395 -0.4206 -0.6917 H 0 0 1.5831 -2.0893 1.2014 H 0 0 4.5821 -0.6886 0.2304 H 0 0 0.0843 -1.1288 2.7746 H 0 0 1.5837 -1.2491 3.3927 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 10 > 1.76734 > 2.03827 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6723 0.9515 -2.5863 C 0 0 -1.6943 0.2047 -1.6917 C 0 0 -1.6943 0.7721 -0.2716 C 0 0 -0.8155 -0.0188 0.7034 C 0 0 0.6824 0.0883 0.3947 C 0 0 1.5637 -0.6997 1.3756 C 0 0 3 0 0 0 3.0069 -0.6663 0.9112 C 0 0 3.1833 -1.5004 -0.1472 O 0 0 3.9077 0.0063 1.3922 O 0 0 1.5223 -0.1329 2.7230 N 0 0 -2.4109 2.0123 -2.6532 H 0 0 -2.6563 0.5329 -3.5975 H 0 0 -3.6945 0.8724 -2.2026 H 0 0 -0.6945 0.2763 -2.1323 H 0 0 -1.9669 -0.8567 -1.6693 H 0 0 -2.7216 0.7645 0.1140 H 0 0 -1.3729 1.8206 -0.2901 H 0 0 -1.1198 -1.0724 0.7009 H 0 0 -1.0123 0.3660 1.7105 H 0 0 0.9821 1.1449 0.3891 H 0 0 0.8697 -0.2829 -0.6198 H 0 0 1.2450 -1.7472 1.4307 H 0 0 4.1107 -1.4913 -0.4668 H 0 0 0.5764 -0.1932 3.0962 H 0 0 2.1028 -0.6931 3.3468 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 11 > 1.99042 > 2.26135 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.0556 1.4082 -2.0520 C 0 0 -1.8665 1.1496 -0.7918 C 0 0 -1.8564 -0.3149 -0.3470 C 0 0 -0.4767 -0.9049 -0.0357 C 0 0 0.2548 -0.1738 1.0964 C 0 0 1.5489 -0.8827 1.5151 C 0 0 3 0 0 0 2.6004 -0.7864 0.4294 C 0 0 2.6149 -1.9160 -0.3240 O 0 0 3.3306 0.1723 0.2209 O 0 0 2.1070 -0.2316 2.7014 N 0 0 -1.3800 0.7561 -2.8689 H 0 0 0.0127 1.2458 -1.8817 H 0 0 -1.1849 2.4461 -2.3754 H 0 0 -1.5053 1.7964 0.0151 H 0 0 -2.9061 1.4442 -0.9802 H 0 0 -2.4935 -0.4125 0.5409 H 0 0 -2.3243 -0.9257 -1.1292 H 0 0 -0.6146 -1.9560 0.2478 H 0 0 0.1350 -0.9074 -0.9442 H 0 0 0.4810 0.8532 0.7837 H 0 0 -0.4193 -0.1058 1.9603 H 0 0 1.3601 -1.9345 1.7579 H 0 0 3.2811 -1.8660 -1.0422 H 0 0 1.4296 -0.2682 3.4622 H 0 0 2.9231 -0.7505 3.0243 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 12 > 2.01772 > 2.28865 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.6004 0.4984 -2.6787 C 0 0 -1.5245 0.8095 -1.5113 C 0 0 -1.0083 0.2835 -0.1695 C 0 0 0.2843 0.9649 0.2871 C 0 0 0.6992 0.5869 1.7160 C 0 0 1.0206 -0.8977 1.9268 C 0 0 3 0 0 0 2.2468 -1.3107 1.1401 C 0 0 1.8890 -1.8780 -0.0407 O 0 0 3.4090 -1.1462 1.4835 O 0 0 1.3254 -1.1358 3.3398 N 0 0 -1.0657 0.8104 -3.6193 H 0 0 0.3520 1.0289 -2.5890 H 0 0 -0.3947 -0.5748 -2.7422 H 0 0 -2.5019 0.3537 -1.7099 H 0 0 -1.6864 1.8920 -1.4518 H 0 0 -1.7866 0.4475 0.5859 H 0 0 -0.8614 -0.7996 -0.2445 H 0 0 1.1013 0.7364 -0.4054 H 0 0 0.1443 2.0527 0.2531 H 0 0 -0.1046 0.8891 2.4005 H 0 0 1.5757 1.1941 1.9804 H 0 0 0.1737 -1.5366 1.6574 H 0 0 2.6716 -2.1392 -0.5712 H 0 0 0.5249 -0.8690 3.9118 H 0 0 1.4646 -2.1336 3.4961 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 13 > 2.05917 > 2.3301 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.9168 1.2728 -2.4591 C 0 0 -1.0090 0.9256 -0.9810 C 0 0 -0.7965 -0.5702 -0.7469 C 0 0 -0.9661 -0.9913 0.7142 C 0 0 0.0008 -0.3722 1.7343 C 0 0 1.4498 -0.8703 1.6238 C 0 0 3 0 0 0 2.2127 -0.1702 0.5149 C 0 0 2.7423 -1.0363 -0.3864 O 0 0 2.3573 1.0434 0.4301 O 0 0 2.1764 -0.5479 2.8543 N 0 0 0.0671 1.0121 -2.8619 H 0 0 -1.0708 2.3464 -2.6065 H 0 0 -1.6779 0.7384 -3.0365 H 0 0 -0.2606 1.5112 -0.4384 H 0 0 -1.9931 1.2250 -0.6024 H 0 0 0.1838 -0.8766 -1.1228 H 0 0 -1.5325 -1.1261 -1.3422 H 0 0 -1.9891 -0.7418 1.0246 H 0 0 -0.8912 -2.0844 0.7730 H 0 0 -0.0452 0.7220 1.6860 H 0 0 -0.3867 -0.6446 2.7262 H 0 0 1.4615 -1.9566 1.4882 H 0 0 2.5661 -1.9864 -0.2204 H 0 0 1.7127 -0.9838 3.6506 H 0 0 3.1109 -0.9543 2.8162 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 14 > 2.09012 > 2.36105 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.4401 0.7494 -2.4960 C 0 0 -1.1794 0.4743 -1.6903 C 0 0 -1.4482 0.5638 -0.1875 C 0 0 -0.1850 0.4180 0.6687 C 0 0 0.4350 -0.9850 0.5998 C 0 0 1.6784 -1.1861 1.4808 C 0 0 3 0 0 0 2.8098 -0.2485 1.1054 C 0 0 3.2425 -0.5043 -0.1568 O 0 0 3.2986 0.6157 1.8190 O 0 0 1.3754 -1.0127 2.9011 N 0 0 -2.8238 1.7546 -2.2942 H 0 0 -2.2286 0.6759 -3.5674 H 0 0 -3.2255 0.0262 -2.2541 H 0 0 -0.8080 -0.5216 -1.9533 H 0 0 -0.4065 1.1975 -1.9749 H 0 0 -1.8996 1.5387 0.0360 H 0 0 -2.1819 -0.1971 0.1051 H 0 0 -0.4605 0.6475 1.7044 H 0 0 0.5490 1.1715 0.3605 H 0 0 -0.3250 -1.7245 0.8843 H 0 0 0.7081 -1.2089 -0.4379 H 0 0 2.0461 -2.2109 1.3502 H 0 0 3.9796 0.0888 -0.4160 H 0 0 2.2094 -1.2026 3.4558 H 0 0 1.1213 -0.0448 3.0924 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 15 > 2.11047 > 2.3814 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.1365 -0.2904 -2.3822 C 0 0 -1.1375 0.4709 -1.5243 C 0 0 -1.4558 0.3247 -0.0361 C 0 0 -0.5453 1.1622 0.8671 C 0 0 0.9546 0.8540 0.7688 C 0 0 1.3430 -0.6028 1.0552 C 0 0 3 0 0 0 2.8458 -0.7743 0.9412 C 0 0 3.2335 -0.7045 -0.3594 O 0 0 3.6261 -0.9538 1.8652 O 0 0 0.9397 -1.0022 2.4030 N 0 0 -3.1533 0.0846 -2.2275 H 0 0 -2.1237 -1.3588 -2.1439 H 0 0 -1.8902 -0.1758 -3.4425 H 0 0 -0.1327 0.0912 -1.7382 H 0 0 -1.1542 1.5297 -1.8069 H 0 0 -2.4916 0.6411 0.1411 H 0 0 -1.4051 -0.7312 0.2533 H 0 0 -0.8751 1.0373 1.9057 H 0 0 -0.6931 2.2235 0.6303 H 0 0 1.4857 1.5172 1.4658 H 0 0 1.3147 1.1412 -0.2270 H 0 0 0.8737 -1.2874 0.3408 H 0 0 4.2035 -0.8138 -0.4563 H 0 0 1.3901 -0.4040 3.0944 H 0 0 1.2530 -1.9535 2.5915 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 16 > 2.19846 > 2.46939 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.8916 1.9556 -0.7797 C 0 0 -1.3495 0.8567 -1.6801 C 0 0 -1.4660 -0.5440 -1.0741 C 0 0 -0.7330 -0.7555 0.2553 C 0 0 0.7784 -0.5203 0.1574 C 0 0 1.5392 -0.9295 1.4270 C 0 0 3 0 0 0 3.0317 -0.7849 1.2026 C 0 0 3.4908 -1.7898 0.4111 O 0 0 3.7500 0.0978 1.6497 O 0 0 1.1806 -0.0879 2.5681 N 0 0 -1.2894 2.0647 0.1270 H 0 0 -1.8736 2.9153 -1.3061 H 0 0 -2.9259 1.7494 -0.4869 H 0 0 -0.3077 1.0757 -1.9384 H 0 0 -1.9100 0.8709 -2.6228 H 0 0 -1.0919 -1.2709 -1.8059 H 0 0 -2.5275 -0.7782 -0.9243 H 0 0 -0.9135 -1.7879 0.5801 H 0 0 -1.1722 -0.1085 1.0221 H 0 0 0.9805 0.5353 -0.0645 H 0 0 1.1692 -1.0892 -0.6962 H 0 0 1.3309 -1.9737 1.6879 H 0 0 4.4554 -1.7141 0.2498 H 0 0 0.1913 -0.2001 2.7839 H 0 0 1.6837 -0.4040 3.3968 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 17 > 2.28634 > 2.55727 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.0454 1.4492 -2.0958 C 0 0 -2.0307 1.3830 -0.9655 C 0 0 -1.2169 0.0902 -1.0185 C 0 0 -0.1972 0.0270 0.1219 C 0 0 0.6129 -1.2764 0.0666 C 0 0 1.7064 -1.4057 1.1402 C 0 0 3 0 0 0 2.8474 -0.4262 0.9367 C 0 0 3.6937 -0.4129 1.9994 O 0 0 3.0446 0.2319 -0.0757 O 0 0 1.1587 -1.2233 2.4827 N 0 0 -3.7514 0.6146 -2.0385 H 0 0 -3.6161 2.3814 -2.0385 H 0 0 -2.5493 1.4139 -3.0710 H 0 0 -2.5563 1.4533 -0.0061 H 0 0 -1.3605 2.2479 -1.0327 H 0 0 -0.6959 0.0237 -1.9813 H 0 0 -1.8921 -0.7720 -0.9558 H 0 0 -0.7266 0.0992 1.0791 H 0 0 0.4715 0.8924 0.0564 H 0 0 1.0736 -1.3689 -0.9255 H 0 0 -0.0795 -2.1230 0.1655 H 0 0 2.1393 -2.4107 1.0623 H 0 0 4.4494 0.1957 1.8552 H 0 0 0.4047 -1.8914 2.6378 H 0 0 1.8747 -1.4369 3.1762 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 18 > 2.30373 > 2.57466 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.2073 1.5244 -1.9860 C 0 0 -2.0670 0.8185 -0.9493 C 0 0 -1.7123 -0.6588 -0.7628 C 0 0 -0.2733 -0.9460 -0.3208 C 0 0 0.0870 -0.3077 1.0258 C 0 0 1.4608 -0.7557 1.5408 C 0 0 3 0 0 0 2.5799 -0.1985 0.6857 C 0 0 2.9878 -1.1164 -0.2280 O 0 0 3.0515 0.9270 0.7674 O 0 0 1.6844 -0.2586 2.9001 N 0 0 -1.5747 2.5430 -2.1477 H 0 0 -1.2362 0.9979 -2.9451 H 0 0 -0.1653 1.5967 -1.6608 H 0 0 -2.0000 1.3507 0.0058 H 0 0 -3.1156 0.8827 -1.2645 H 0 0 -2.4030 -1.0915 -0.0283 H 0 0 -1.8958 -1.1887 -1.7059 H 0 0 -0.1539 -2.0340 -0.2446 H 0 0 0.4230 -0.6121 -1.0976 H 0 0 0.0668 0.7850 0.9303 H 0 0 -0.6825 -0.5807 1.7596 H 0 0 1.5336 -1.8486 1.5686 H 0 0 3.7038 -0.7671 -0.8004 H 0 0 0.9638 -0.6292 3.5189 H 0 0 1.5706 0.7548 2.9197 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 19 > 2.38317 > 2.6541 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.5069 0.2417 -2.4725 C 0 0 -1.4818 1.3182 -1.3991 C 0 0 -1.8264 0.7987 -0.0012 C 0 0 -0.9219 -0.3128 0.5432 C 0 0 0.5456 0.1083 0.6800 C 0 0 1.4471 -1.0014 1.2411 C 0 0 3 0 0 0 2.8972 -0.5607 1.1910 C 0 0 3.3672 -0.6226 -0.0828 O 0 0 3.5757 -0.1911 2.1387 O 0 0 1.1290 -1.3102 2.6347 N 0 0 -0.7115 -0.4940 -2.3208 H 0 0 -2.4678 -0.2823 -2.4815 H 0 0 -1.3572 0.6917 -3.4592 H 0 0 -0.5024 1.8085 -1.3945 H 0 0 -2.2109 2.0930 -1.6662 H 0 0 -2.8592 0.4277 -0.0089 H 0 0 -1.8096 1.6445 0.6974 H 0 0 -1.3158 -0.6029 1.5242 H 0 0 -0.9948 -1.2018 -0.0935 H 0 0 0.9283 0.4053 -0.3036 H 0 0 0.6143 1.0026 1.3137 H 0 0 1.3472 -1.9203 0.6514 H 0 0 4.3040 -0.3373 -0.1391 H 0 0 0.1781 -1.6689 2.7025 H 0 0 1.7334 -2.0626 2.9640 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 20 > 2.51709 > 2.78802 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.1475 1.4696 -2.0943 C 0 0 -2.0486 0.9535 -0.9817 C 0 0 -1.8336 -0.5297 -0.6668 C 0 0 -0.8897 -0.8062 0.5098 C 0 0 0.5542 -0.3569 0.2731 C 0 0 1.5319 -0.8718 1.3401 C 0 0 3 0 0 0 2.9522 -0.4816 0.9681 C 0 0 3.4535 -1.2737 -0.0171 O 0 0 3.5921 0.4349 1.4672 O 0 0 1.2471 -0.2981 2.6555 N 0 0 -0.0895 1.4007 -1.8322 H 0 0 -1.3074 0.9050 -3.0187 H 0 0 -1.3725 2.5209 -2.3011 H 0 0 -1.9240 1.5659 -0.0817 H 0 0 -3.0862 1.0890 -1.3115 H 0 0 -1.4943 -1.0716 -1.5576 H 0 0 -2.8078 -0.9595 -0.3998 H 0 0 -1.2912 -0.3223 1.4079 H 0 0 -0.9009 -1.8862 0.7029 H 0 0 0.6005 0.7388 0.2398 H 0 0 0.8793 -0.7096 -0.7139 H 0 0 1.4815 -1.9635 1.4252 H 0 0 2.8480 -1.9759 -0.3374 H 0 0 0.3178 -0.5812 2.9625 H 0 0 1.8962 -0.6807 3.3425 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 21 > 2.56441 > 2.83534 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.5797 -0.3862 -1.5063 C 0 0 -2.1098 0.9502 -0.9538 C 0 0 -0.6398 1.2544 -1.2525 C 0 0 0.3760 0.2394 -0.7167 C 0 0 0.3555 0.1045 0.8105 C 0 0 1.3988 -0.8945 1.3280 C 0 0 3 0 0 0 2.8078 -0.3684 1.1500 C 0 0 3.3863 -0.9084 0.0467 O 0 0 3.3627 0.4490 1.8711 O 0 0 1.2187 -1.1249 2.7630 N 0 0 -2.3814 -0.4594 -2.5802 H 0 0 -2.0859 -1.2234 -1.0042 H 0 0 -3.6578 -0.4979 -1.3527 H 0 0 -2.2967 0.9869 0.1248 H 0 0 -2.7216 1.7447 -1.3983 H 0 0 -0.5099 1.3295 -2.3395 H 0 0 -0.4008 2.2450 -0.8460 H 0 0 1.3705 0.5680 -1.0407 H 0 0 0.2089 -0.7399 -1.1792 H 0 0 -0.6395 -0.2307 1.1268 H 0 0 0.5202 1.0924 1.2601 H 0 0 1.3023 -1.8600 0.8190 H 0 0 4.2959 -0.5681 -0.0909 H 0 0 0.2879 -1.5060 2.9307 H 0 0 1.2465 -0.2353 3.2612 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 22 > 2.6303 > 2.90123 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.0406 1.2677 -2.1918 C 0 0 -0.8931 -0.1137 -1.5732 C 0 0 -1.3821 -0.1890 -0.1249 C 0 0 -0.6556 0.7248 0.8675 C 0 0 0.8656 0.5412 0.9452 C 0 0 1.3347 -0.8744 1.3079 C 0 0 3 0 0 0 2.8497 -0.9242 1.3616 C 0 0 3.3714 -0.8431 0.1094 O 0 0 3.5354 -1.0250 2.3688 O 0 0 0.8188 -1.2843 2.6136 N 0 0 -0.3898 1.9981 -1.7024 H 0 0 -2.0740 1.6216 -2.1207 H 0 0 -0.7658 1.2361 -3.2510 H 0 0 0.1514 -0.4364 -1.6424 H 0 0 -1.4760 -0.8255 -2.1703 H 0 0 -1.3083 -1.2286 0.2156 H 0 0 -2.4509 0.0589 -0.0995 H 0 0 -1.0914 0.5698 1.8622 H 0 0 -0.8650 1.7715 0.6157 H 0 0 1.3127 0.8426 -0.0102 H 0 0 1.2586 1.2555 1.6821 H 0 0 1.0023 -1.6064 0.5643 H 0 0 4.3518 -0.8738 0.1208 H 0 0 1.1424 -0.6411 3.3350 H 0 0 1.1830 -2.2042 2.8578 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 23 > 2.75829 > 3.02922 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.2436 0.1879 -0.8966 C 0 0 -2.2145 1.1176 -1.5207 C 0 0 -0.8551 1.0822 -0.8170 C 0 0 -0.1344 -0.2618 -0.9663 C 0 0 1.2842 -0.2566 -0.3796 C 0 0 1.3847 -0.7591 1.0693 C 0 0 3 0 0 0 2.8409 -0.7803 1.5047 C 0 0 3.5077 -1.8509 0.9967 O 0 0 3.3829 0.0582 2.2133 O 0 0 0.6622 0.0760 2.0250 N 0 0 -2.9631 -0.8622 -1.0191 H 0 0 -3.3616 0.3929 0.1721 H 0 0 -4.2169 0.3285 -1.3778 H 0 0 -2.0938 0.8703 -2.5818 H 0 0 -2.6009 2.1430 -1.4768 H 0 0 -0.9921 1.3365 0.2382 H 0 0 -0.2283 1.8715 -1.2505 H 0 0 -0.7197 -1.0742 -0.5225 H 0 0 -0.0552 -0.4829 -2.0385 H 0 0 1.7371 0.7390 -0.4749 H 0 0 1.8994 -0.9165 -1.0062 H 0 0 0.9892 -1.7778 1.1557 H 0 0 2.9692 -2.4544 0.4417 H 0 0 0.9089 1.0552 1.8854 H 0 0 -0.3394 0.0078 1.8530 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 24 > 2.78643 > 3.05736 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.4434 0.0826 -2.4456 C 0 0 -1.4870 0.9417 -1.6340 C 0 0 -0.9379 0.1811 -0.4261 C 0 0 0.0272 1.0505 0.3827 C 0 0 0.5158 0.3844 1.6762 C 0 0 1.3203 -0.9050 1.4689 C 0 0 3 0 0 0 2.5715 -0.6798 0.6500 C 0 0 3.4240 0.1975 1.2354 O 0 0 2.7936 -1.2208 -0.4254 O 0 0 1.7373 -1.4593 2.7572 N 0 0 -3.2991 -0.2317 -1.8395 H 0 0 -2.8234 0.6457 -3.3038 H 0 0 -1.9414 -0.8140 -2.8230 H 0 0 -2.0111 1.8445 -1.2995 H 0 0 -0.6602 1.2654 -2.2769 H 0 0 -0.4269 -0.7226 -0.7765 H 0 0 -1.7681 -0.1408 0.2139 H 0 0 -0.4778 1.9859 0.6551 H 0 0 0.8838 1.3319 -0.2411 H 0 0 -0.3553 0.1718 2.3100 H 0 0 1.1212 1.1195 2.2233 H 0 0 0.7076 -1.6566 0.9603 H 0 0 4.2301 0.3391 0.6947 H 0 0 0.9166 -1.6337 3.3361 H 0 0 2.1798 -2.3664 2.6127 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 25 > 2.89375 > 3.16468 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.2858 -0.6573 -0.3958 C 0 0 -1.6904 0.3888 -1.3263 C 0 0 -0.1772 0.2489 -1.5186 C 0 0 0.6740 1.1355 -0.6021 C 0 0 0.5871 0.8503 0.9007 C 0 0 1.0538 -0.5491 1.3200 C 0 0 3 0 0 0 2.5574 -0.6936 1.1608 C 0 0 2.8996 -1.2691 -0.0208 O 0 0 3.3898 -0.3199 1.9779 O 0 0 0.7638 -0.7494 2.7431 N 0 0 -2.0579 -1.6689 -0.7469 H 0 0 -3.3750 -0.5516 -0.3630 H 0 0 -1.9139 -0.5582 0.6259 H 0 0 -1.9483 1.3944 -0.9756 H 0 0 -2.1718 0.2664 -2.3047 H 0 0 0.0519 0.5557 -2.5479 H 0 0 0.1289 -0.7999 -1.4468 H 0 0 0.3872 2.1822 -0.7671 H 0 0 1.7200 1.0620 -0.9230 H 0 0 1.1977 1.6052 1.4156 H 0 0 -0.4424 1.0254 1.2346 H 0 0 0.5367 -1.3378 0.7661 H 0 0 2.1504 -1.5218 -0.6003 H 0 0 1.0084 -1.7024 3.0106 H 0 0 -0.2391 -0.6599 2.9028 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 26 > 2.9307 > 3.20163 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.1345 1.9857 -1.8960 C 0 0 -2.0170 1.0166 -1.1246 C 0 0 -1.3163 -0.2961 -0.7672 C 0 0 -0.1555 -0.1165 0.2160 C 0 0 0.4374 -1.4750 0.6207 C 0 0 1.6563 -1.3969 1.5554 C 0 0 3 0 0 0 2.8802 -0.8118 0.8751 C 0 0 3.8719 -0.5462 1.7647 O 0 0 3.0118 -0.6523 -0.3309 O 0 0 1.3586 -0.6142 2.7530 N 0 0 -0.7258 1.5147 -2.7955 H 0 0 -1.7178 2.8587 -2.2063 H 0 0 -0.3022 2.3453 -1.2841 H 0 0 -2.8966 0.7846 -1.7369 H 0 0 -2.3847 1.5036 -0.2139 H 0 0 -0.9546 -0.7801 -1.6826 H 0 0 -2.0595 -0.9712 -0.3249 H 0 0 -0.5178 0.4135 1.1045 H 0 0 0.6214 0.5054 -0.2395 H 0 0 0.7170 -2.0270 -0.2861 H 0 0 -0.3461 -2.0664 1.1129 H 0 0 1.9219 -2.4193 1.8514 H 0 0 4.6749 -0.1984 1.3214 H 0 0 0.5494 -1.0116 3.2285 H 0 0 2.1359 -0.6832 3.4089 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 27 > 3.10129 > 3.37222 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.9115 1.2155 -1.9586 C 0 0 -2.0726 0.4919 -0.9161 C 0 0 -0.6833 0.1522 -1.4569 C 0 0 0.1597 -0.6868 -0.4912 C 0 0 0.5390 0.0612 0.7932 C 0 0 1.4357 -0.7816 1.7105 C 0 0 3 0 0 0 2.7900 -1.0743 1.1026 C 0 0 3.4500 0.0531 0.7388 O 0 0 3.2506 -2.1999 0.9636 O 0 0 1.6779 -0.0860 2.9734 N 0 0 -3.0526 0.5946 -2.8491 H 0 0 -3.8991 1.4537 -1.5513 H 0 0 -2.4347 2.1523 -2.2642 H 0 0 -2.5898 -0.4257 -0.6128 H 0 0 -1.9914 1.1298 -0.0298 H 0 0 -0.1466 1.0754 -1.7072 H 0 0 -0.7921 -0.4119 -2.3918 H 0 0 1.0711 -0.9906 -1.0199 H 0 0 -0.3799 -1.6073 -0.2374 H 0 0 -0.3751 0.3232 1.3396 H 0 0 1.0325 1.0053 0.5297 H 0 0 0.9431 -1.7378 1.9233 H 0 0 4.3288 -0.1473 0.3518 H 0 0 0.7885 0.1221 3.4258 H 0 0 2.1827 -0.7001 3.6118 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 28 > 3.13024 > 3.40117 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.0341 0.8975 -2.1243 C 0 0 -2.1486 0.3246 -1.0282 C 0 0 -0.8397 1.1055 -0.9045 C 0 0 0.0390 0.6422 0.2628 C 0 0 0.5624 -0.7923 0.0937 C 0 0 1.5930 -1.2304 1.1490 C 0 0 3 0 0 0 2.9172 -0.5014 1.0140 C 0 0 3.7328 -0.7396 2.0741 O 0 0 3.2617 0.1687 0.0500 O 0 0 1.0808 -1.0378 2.5040 N 0 0 -2.5310 0.8577 -3.0957 H 0 0 -3.9634 0.3240 -2.1991 H 0 0 -3.2948 1.9397 -1.9140 H 0 0 -1.9449 -0.7268 -1.2573 H 0 0 -2.6913 0.3531 -0.0764 H 0 0 -1.0696 2.1682 -0.7572 H 0 0 -0.2744 1.0330 -1.8417 H 0 0 -0.5309 0.7277 1.1955 H 0 0 0.8823 1.3373 0.3442 H 0 0 1.0060 -0.8967 -0.9048 H 0 0 -0.2845 -1.4886 0.1328 H 0 0 1.8055 -2.2952 0.9928 H 0 0 4.6011 -0.2947 1.9722 H 0 0 0.2004 -1.5401 2.6112 H 0 0 1.7270 -1.4505 3.1759 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 29 > 3.17655 > 3.44748 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6251 0.3888 -2.3682 C 0 0 -1.5198 1.1163 -1.6193 C 0 0 -1.0300 0.3065 -0.4179 C 0 0 0.0852 1.0423 0.3279 C 0 0 0.5289 0.3387 1.6175 C 0 0 1.1279 -1.0586 1.4118 C 0 0 3 0 0 0 2.3602 -1.0403 0.5354 C 0 0 3.3611 -0.2943 1.0658 O 0 0 2.4489 -1.6238 -0.5369 O 0 0 1.5143 -1.6598 2.6892 N 0 0 -2.9611 0.9859 -3.2218 H 0 0 -3.4875 0.2101 -1.7181 H 0 0 -2.2735 -0.5765 -2.7463 H 0 0 -0.6857 1.3066 -2.3047 H 0 0 -1.8942 2.0907 -1.2847 H 0 0 -1.8678 0.1185 0.2644 H 0 0 -0.6697 -0.6672 -0.7677 H 0 0 0.9452 1.1832 -0.3374 H 0 0 -0.2667 2.0466 0.5958 H 0 0 1.2583 0.9885 2.1191 H 0 0 -0.3343 0.2678 2.2924 H 0 0 0.3936 -1.7227 0.9445 H 0 0 4.1540 -0.2850 0.4883 H 0 0 0.6965 -1.7214 3.2952 H 0 0 2.1705 -1.0470 3.1729 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 30 > 3.21715 > 3.48808 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.9733 0.2354 -2.4642 C 0 0 -2.1178 0.5136 -1.5053 C 0 0 -1.6812 1.0130 -0.1248 C 0 0 -0.8616 0.0036 0.6885 C 0 0 0.6503 0.2432 0.5847 C 0 0 1.4863 -0.8401 1.2865 C 0 0 3 0 0 0 2.9674 -0.6291 1.0282 C 0 0 3.6976 -1.7455 1.2914 O 0 0 3.4722 0.4152 0.6369 O 0 0 1.3072 -0.8170 2.7346 N 0 0 -1.3660 0.0043 -3.4598 H 0 0 -0.3136 1.1038 -2.5546 H 0 0 -0.3813 -0.6248 -2.1384 H 0 0 -2.7248 -0.3928 -1.3952 H 0 0 -2.7697 1.2731 -1.9540 H 0 0 -2.5971 1.2338 0.4386 H 0 0 -1.1436 1.9639 -0.2202 H 0 0 -1.1568 0.1056 1.7398 H 0 0 -1.1101 -1.0214 0.3900 H 0 0 0.8877 1.2309 1.0034 H 0 0 0.9489 0.2870 -0.4685 H 0 0 1.2013 -1.8180 0.8800 H 0 0 3.1779 -2.5162 1.6046 H 0 0 1.8344 -1.5789 3.1599 H 0 0 0.3309 -0.9925 2.9667 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 31 > 3.69707 > 3.968 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.9389 1.4193 -2.2522 C 0 0 -0.9055 0.1763 -1.3761 C 0 0 -0.9573 0.5402 0.1078 C 0 0 -0.9869 -0.6779 1.0324 C 0 0 0.2422 -1.6006 1.0044 C 0 0 1.5853 -1.0234 1.4824 C 0 0 3 0 0 0 2.2559 -0.1085 0.4770 C 0 0 2.5540 -0.7859 -0.6622 O 0 0 2.5367 1.0695 0.6469 O 0 0 1.4672 -0.3221 2.7597 N 0 0 -0.9040 1.1386 -3.3095 H 0 0 -0.0818 2.0678 -2.0443 H 0 0 -1.8550 1.9944 -2.0837 H 0 0 -1.7573 -0.4650 -1.6305 H 0 0 0.0033 -0.3880 -1.6047 H 0 0 -1.8693 1.1230 0.2923 H 0 0 -0.1238 1.1990 0.3685 H 0 0 -1.1614 -0.3339 2.0589 H 0 0 -1.8658 -1.2834 0.7742 H 0 0 0.3540 -2.0216 -0.0016 H 0 0 0.0054 -2.4556 1.6531 H 0 0 2.2784 -1.8592 1.6422 H 0 0 3.0006 -0.2120 -1.3205 H 0 0 2.3886 -0.0173 3.0720 H 0 0 0.9113 0.5242 2.6446 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 32 > 3.71204 > 3.98297 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.7549 1.1425 -2.2423 C 0 0 -1.4399 0.7130 -1.6093 C 0 0 -1.5227 0.7369 -0.0825 C 0 0 -0.1887 0.4282 0.6063 C 0 0 0.2913 -1.0126 0.3789 C 0 0 1.5746 -1.3821 1.1379 C 0 0 3 0 0 0 2.7509 -0.5630 0.6466 C 0 0 3.1940 0.3523 1.5410 O 0 0 3.2380 -0.6879 -0.4711 O 0 0 1.4143 -1.2418 2.5842 N 0 0 -3.0191 2.1625 -1.9455 H 0 0 -2.6764 1.1164 -3.3337 H 0 0 -3.5698 0.4753 -1.9440 H 0 0 -0.6418 1.3823 -1.9503 H 0 0 -1.1953 -0.2942 -1.9626 H 0 0 -2.2864 0.0276 0.2591 H 0 0 -1.8505 1.7326 0.2415 H 0 0 -0.3194 0.6069 1.6801 H 0 0 0.5706 1.1377 0.2573 H 0 0 0.4658 -1.1709 -0.6920 H 0 0 -0.5078 -1.7062 0.6711 H 0 0 1.8189 -2.4321 0.9361 H 0 0 3.9418 0.8783 1.1857 H 0 0 0.6349 -1.8180 2.8992 H 0 0 2.2436 -1.5997 3.0565 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 33 > 3.75207 > 4.023 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.7039 0.3536 -2.4212 C 0 0 -2.3042 0.7478 -1.0082 C 0 0 -0.8282 0.4509 -0.7395 C 0 0 -0.4350 0.8451 0.6855 C 0 0 1.0633 0.6881 0.9719 C 0 0 1.6188 -0.7358 0.8323 C 0 0 3 0 0 0 3.1077 -0.7398 1.1037 C 0 0 3.3991 -0.5716 2.4179 O 0 0 3.9623 -0.8446 0.2334 O 0 0 0.9948 -1.6948 1.7408 N 0 0 -2.5502 -0.7173 -2.5881 H 0 0 -2.1175 0.9050 -3.1631 H 0 0 -3.7621 0.5754 -2.5914 H 0 0 -2.9299 0.2026 -0.2920 H 0 0 -2.5017 1.8165 -0.8644 H 0 0 -0.6447 -0.6176 -0.8981 H 0 0 -0.2067 0.9988 -1.4580 H 0 0 -1.0196 0.2627 1.4071 H 0 0 -0.7014 1.8967 0.8517 H 0 0 1.2555 1.0620 1.9867 H 0 0 1.6228 1.3550 0.3023 H 0 0 1.4854 -1.1001 -0.1921 H 0 0 4.3667 -0.5578 2.5780 H 0 0 1.0381 -1.3415 2.6963 H 0 0 0.0037 -1.7822 1.5205 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 34 > 3.80032 > 4.07125 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.7001 1.0900 -2.3026 C 0 0 -1.4010 0.7540 -1.5859 C 0 0 -1.6272 0.5597 -0.0860 C 0 0 -0.3322 0.3339 0.7028 C 0 0 0.3396 -1.0116 0.3895 C 0 0 1.6441 -1.2888 1.1577 C 0 0 3 0 0 0 2.7751 -0.3606 0.7519 C 0 0 3.8347 -0.4578 1.5961 O 0 0 2.7852 0.3476 -0.2459 O 0 0 1.4476 -1.2172 2.6043 N 0 0 -3.4350 0.2883 -2.1782 H 0 0 -3.1337 2.0176 -1.9154 H 0 0 -2.5187 1.2217 -3.3739 H 0 0 -0.9824 -0.1546 -2.0308 H 0 0 -0.6795 1.5621 -1.7527 H 0 0 -2.1195 1.4535 0.3176 H 0 0 -2.3128 -0.2799 0.0816 H 0 0 0.3582 1.1625 0.5105 H 0 0 -0.5865 0.3747 1.7683 H 0 0 -0.3741 -1.8171 0.6073 H 0 0 0.5549 -1.0721 -0.6837 H 0 0 1.9706 -2.3041 0.9014 H 0 0 4.5783 0.1168 1.3147 H 0 0 2.3110 -1.4760 3.0806 H 0 0 1.2456 -0.2586 2.8849 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 35 > 3.97109 > 4.24202 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0222 0.4943 -2.5025 C 0 0 -1.1926 0.9268 -1.3031 C 0 0 -1.5284 0.0957 -0.0646 C 0 0 -0.7995 0.5633 1.1984 C 0 0 0.7329 0.5406 1.1321 C 0 0 1.3605 -0.8150 0.7817 C 0 0 3 0 0 0 2.8646 -0.6744 0.6910 C 0 0 3.4518 -0.5372 1.9059 O 0 0 3.4863 -0.6467 -0.3633 O 0 0 1.0585 -1.8487 1.7689 N 0 0 -3.0918 0.6196 -2.3060 H 0 0 -1.7652 1.0979 -3.3786 H 0 0 -1.8382 -0.5566 -2.7478 H 0 0 -1.3783 1.9880 -1.1016 H 0 0 -0.1320 0.8228 -1.5559 H 0 0 -1.3117 -0.9616 -0.2552 H 0 0 -2.6075 0.1570 0.1256 H 0 0 -1.1363 -0.0502 2.0427 H 0 0 -1.1162 1.5886 1.4287 H 0 0 1.1168 0.8843 2.1026 H 0 0 1.0742 1.2921 0.4086 H 0 0 1.0104 -1.1572 -0.1984 H 0 0 4.4237 -0.4275 1.8312 H 0 0 0.0517 -1.9985 1.8146 H 0 0 1.4597 -2.7365 1.4680 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 36 > 4.04779 > 4.31872 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0506 -0.0884 -2.0616 C 0 0 -2.0133 0.9290 -0.9304 C 0 0 -0.6109 1.4794 -0.6552 C 0 0 0.1470 0.7746 0.4771 C 0 0 0.4709 -0.6967 0.1914 C 0 0 1.4484 -1.3522 1.1838 C 0 0 3 0 0 0 2.8621 -0.8037 1.0732 C 0 0 3.6621 -1.1896 2.1019 O 0 0 3.2786 -0.1363 0.1345 O 0 0 1.0002 -1.2332 2.5698 N 0 0 -3.0814 -0.4105 -2.2416 H 0 0 -1.4589 -0.9778 -1.8344 H 0 0 -1.6689 0.3474 -2.9907 H 0 0 -2.4489 0.4981 -0.0219 H 0 0 -2.6605 1.7658 -1.2215 H 0 0 -0.7176 2.5310 -0.3584 H 0 0 -0.0062 1.4799 -1.5698 H 0 0 1.0750 1.3311 0.6521 H 0 0 -0.4423 0.8531 1.3986 H 0 0 0.8827 -0.7841 -0.8220 H 0 0 -0.4630 -1.2720 0.2050 H 0 0 1.5177 -2.4177 0.9325 H 0 0 3.2115 -1.7399 2.7779 H 0 0 0.0446 -1.5790 2.6498 H 0 0 0.9679 -0.2524 2.8449 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 37 > 4.1065 > 4.37743 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.6979 0.1268 -2.5450 C 0 0 -1.1098 -0.4700 -1.2068 C 0 0 -1.3455 0.5808 -0.1174 C 0 0 -0.0898 1.3243 0.3540 C 0 0 0.5366 0.7735 1.6451 C 0 0 1.0769 -0.6596 1.5569 C 0 0 3 0 0 0 2.2290 -0.7907 0.5780 C 0 0 2.3735 -2.0632 0.1229 O 0 0 2.9715 0.1221 0.2405 O 0 0 1.6004 -1.0880 2.8542 N 0 0 -0.6418 -0.6603 -3.3041 H 0 0 -1.4252 0.8710 -2.8845 H 0 0 0.2847 0.6034 -2.4909 H 0 0 -0.3607 -1.2014 -0.8924 H 0 0 -2.0446 -1.0246 -1.3542 H 0 0 -2.0575 1.3187 -0.5092 H 0 0 -1.8416 0.1070 0.7381 H 0 0 0.6626 1.3868 -0.4372 H 0 0 -0.3826 2.3610 0.5677 H 0 0 1.3445 1.4567 1.9408 H 0 0 -0.2155 0.8286 2.4436 H 0 0 0.2683 -1.3352 1.2635 H 0 0 1.7304 -2.7096 0.4844 H 0 0 0.8558 -1.0494 3.5497 H 0 0 2.3114 -0.4307 3.1744 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 38 > 4.35646 > 4.62739 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.1261 -0.6018 -2.0846 C 0 0 -0.8098 -0.1598 -1.4627 C 0 0 -1.0316 0.9053 -0.3881 C 0 0 0.2701 1.4508 0.2122 C 0 0 0.6642 0.8270 1.5590 C 0 0 1.1567 -0.6217 1.4983 C 0 0 3 0 0 0 2.4997 -0.7109 0.8028 C 0 0 2.3487 -1.0822 -0.4936 O 0 0 3.5855 -0.4639 1.3090 O 0 0 1.3604 -1.1239 2.8602 N 0 0 -2.6397 0.2410 -2.5582 H 0 0 -2.7923 -1.0304 -1.3291 H 0 0 -1.9466 -1.3630 -2.8504 H 0 0 -0.3129 -1.0372 -1.0418 H 0 0 -0.1583 0.2360 -2.2504 H 0 0 -1.6893 0.5198 0.3998 H 0 0 -1.5648 1.7448 -0.8533 H 0 0 1.0947 1.3908 -0.5064 H 0 0 0.1151 2.5217 0.4008 H 0 0 1.4514 1.4570 1.9963 H 0 0 -0.1958 0.8994 2.2382 H 0 0 0.4311 -1.2775 1.0108 H 0 0 3.2094 -1.1311 -0.9615 H 0 0 0.4816 -1.0808 3.3751 H 0 0 1.6195 -2.1094 2.8256 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 39 > 4.78182 > 5.05275 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.5698 1.5627 -1.9280 C 0 0 -1.0592 0.1231 -1.9232 C 0 0 -1.5437 -0.3556 -0.5524 C 0 0 -0.5137 -0.2898 0.5816 C 0 0 0.7264 -1.1564 0.3247 C 0 0 1.7591 -1.1615 1.4620 C 0 0 3 0 0 0 2.3786 0.2080 1.6482 C 0 0 1.8871 0.8863 2.7129 O 0 0 3.2078 0.6835 0.8816 O 0 0 1.2274 -1.6569 2.7303 N 0 0 -0.3388 1.8773 -2.9509 H 0 0 0.3411 1.6784 -1.3332 H 0 0 -1.3329 2.2388 -1.5299 H 0 0 -0.2679 -0.5340 -2.2999 H 0 0 -1.8926 0.0363 -2.6310 H 0 0 -1.8989 -1.3890 -0.6509 H 0 0 -2.4160 0.2421 -0.2591 H 0 0 -0.2205 0.7514 0.7535 H 0 0 -1.0138 -0.6259 1.4973 H 0 0 0.4054 -2.1881 0.1313 H 0 0 1.2265 -0.8091 -0.5872 H 0 0 2.5817 -1.8323 1.1855 H 0 0 2.2862 1.7787 2.7932 H 0 0 0.4968 -1.0337 3.0709 H 0 0 0.7796 -2.5605 2.5820 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 40 > 4.78694 > 5.05787 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.7171 2.1716 -1.6036 C 0 0 -1.8668 0.8041 -0.9559 C 0 0 -0.5063 0.2002 -0.6025 C 0 0 -0.6637 -1.1722 0.0514 C 0 0 0.6568 -1.9124 0.3172 C 0 0 1.6548 -1.2709 1.2985 C 0 0 3 0 0 0 2.4633 -0.1404 0.6877 C 0 0 2.9524 0.7166 1.6190 O 0 0 2.7207 -0.0339 -0.5047 O 0 0 1.0168 -0.8229 2.5351 N 0 0 -2.7005 2.5847 -1.8487 H 0 0 -1.1359 2.1057 -2.5289 H 0 0 -1.2127 2.8717 -0.9298 H 0 0 -2.4781 0.8994 -0.0509 H 0 0 -2.4037 0.1388 -1.6421 H 0 0 0.0168 0.8828 0.0754 H 0 0 0.0980 0.1079 -1.5125 H 0 0 -1.2341 -1.0758 0.9828 H 0 0 -1.2701 -1.8075 -0.6075 H 0 0 1.1532 -2.0980 -0.6439 H 0 0 0.3914 -2.9026 0.7125 H 0 0 2.3951 -2.0357 1.5659 H 0 0 3.5020 1.4207 1.2135 H 0 0 0.4661 -1.5843 2.9302 H 0 0 0.3578 -0.0715 2.3366 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 41 > 4.86199 > 5.13292 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.8426 0.1694 -2.6437 C 0 0 -1.0057 -0.2344 -1.1867 C 0 0 -0.8723 0.9714 -0.2549 C 0 0 -0.9663 0.5943 1.2256 C 0 0 0.3724 0.4531 1.9682 C 0 0 1.2441 -0.7327 1.5269 C 0 0 3 0 0 0 2.1176 -0.4158 0.3244 C 0 0 2.4420 -1.5309 -0.3825 O 0 0 2.5257 0.6985 0.0242 O 0 0 2.1842 -1.0951 2.5892 N 0 0 -0.9556 -0.7038 -3.2938 H 0 0 -1.5963 0.9084 -2.9335 H 0 0 0.1482 0.5995 -2.8220 H 0 0 -1.9921 -0.6942 -1.0521 H 0 0 -0.2647 -1.0005 -0.9456 H 0 0 -1.6970 1.6591 -0.4838 H 0 0 0.0495 1.5263 -0.4578 H 0 0 -1.5209 1.3949 1.7333 H 0 0 -1.5640 -0.3157 1.3579 H 0 0 0.9268 1.3975 1.8991 H 0 0 0.1181 0.3302 3.0303 H 0 0 0.6025 -1.5917 1.3030 H 0 0 2.0767 -2.3696 -0.0289 H 0 0 1.6652 -1.3751 3.4209 H 0 0 2.7264 -0.2761 2.8645 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 42 > 4.86258 > 5.13351 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.8174 -0.2509 -2.1732 C 0 0 -0.8692 0.8995 -1.8719 C 0 0 0.1120 0.5994 -0.7349 C 0 0 -0.5772 0.3957 0.6155 C 0 0 0.3774 0.3786 1.8192 C 0 0 1.2707 -0.8679 1.9074 C 0 0 3 0 0 0 2.4292 -0.8735 0.9335 C 0 0 3.1238 0.2907 0.9426 O 0 0 2.7348 -1.8341 0.2386 O 0 0 1.8686 -0.9673 3.2399 N 0 0 -2.4293 -0.0135 -3.0494 H 0 0 -2.4964 -0.4403 -1.3366 H 0 0 -1.2640 -1.1710 -2.3857 H 0 0 -1.4500 1.7988 -1.6365 H 0 0 -0.2930 1.1232 -2.7778 H 0 0 0.6938 -0.2892 -1.0000 H 0 0 0.8153 1.4375 -0.6606 H 0 0 -1.2928 1.2130 0.7713 H 0 0 -1.1598 -0.5328 0.6053 H 0 0 -0.2542 0.4205 2.7174 H 0 0 0.9739 1.2992 1.8249 H 0 0 0.6650 -1.7631 1.7245 H 0 0 3.8817 0.2681 0.3204 H 0 0 2.3683 -1.8520 3.3260 H 0 0 1.1327 -0.9907 3.9450 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 43 > 4.95704 > 5.22797 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0638 0.0446 -2.1312 C 0 0 -1.2005 1.1903 -1.6257 C 0 0 -0.1316 0.7512 -0.6206 C 0 0 -0.7194 0.1961 0.6780 C 0 0 0.3021 0.0181 1.8113 C 0 0 1.3150 -1.1146 1.5856 C 0 0 3 0 0 0 2.4130 -0.7866 0.5969 C 0 0 2.9959 0.4118 0.8465 O 0 0 2.7670 -1.5320 -0.3075 O 0 0 1.9971 -1.4583 2.8347 N 0 0 -2.7447 0.4030 -2.9099 H 0 0 -2.6732 -0.3822 -1.3293 H 0 0 -1.4479 -0.7520 -2.5602 H 0 0 -1.8407 1.9592 -1.1778 H 0 0 -0.7003 1.6554 -2.4835 H 0 0 0.5088 0.0013 -1.0959 H 0 0 0.4991 1.6188 -0.3921 H 0 0 -1.2153 -0.7627 0.4874 H 0 0 -1.4953 0.8848 1.0357 H 0 0 -0.2748 -0.2053 2.7193 H 0 0 0.8074 0.9733 2.0001 H 0 0 0.7916 -2.0060 1.2210 H 0 0 3.7167 0.6063 0.2104 H 0 0 1.3095 -1.7555 3.5265 H 0 0 2.4394 -0.6261 3.2246 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 44 > 5.25401 > 5.52494 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.9745 -0.9507 -1.1558 C 0 0 -0.9888 0.0996 -1.6436 C 0 0 -0.9957 1.3759 -0.8034 C 0 0 -0.5787 1.2264 0.6649 C 0 0 0.8911 0.8330 0.8719 C 0 0 1.1538 -0.6702 1.0458 C 0 0 3 0 0 0 2.6480 -0.9302 1.0526 C 0 0 3.1473 -0.8473 -0.2088 O 0 0 3.3371 -1.1763 2.0320 O 0 0 0.6165 -1.1669 2.3130 N 0 0 -1.7149 -1.3196 -0.1598 H 0 0 -2.9908 -0.5457 -1.1181 H 0 0 -1.9777 -1.8075 -1.8372 H 0 0 0.0193 -0.3238 -1.6909 H 0 0 -1.2551 0.3668 -2.6737 H 0 0 -2.0047 1.8071 -0.8304 H 0 0 -0.3395 2.1122 -1.2845 H 0 0 -0.7197 2.2115 1.1297 H 0 0 -1.2608 0.5528 1.1917 H 0 0 1.4962 1.2324 0.0480 H 0 0 1.2577 1.3502 1.7704 H 0 0 0.7158 -1.2589 0.2356 H 0 0 4.1146 -1.0092 -0.2284 H 0 0 -0.3955 -1.0537 2.3310 H 0 0 0.7860 -2.1698 2.3857 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 45 > 5.28423 > 5.55516 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.3562 1.5590 -2.3489 C 0 0 -0.5789 1.1889 -0.8904 C 0 0 -0.7285 -0.3227 -0.7171 C 0 0 -1.0350 -0.7448 0.7213 C 0 0 0.0307 -0.4273 1.7808 C 0 0 1.3129 -1.2643 1.6645 C 0 0 3 0 0 0 2.2555 -0.7983 0.5756 C 0 0 2.6066 0.5039 0.7161 O 0 0 2.6786 -1.5173 -0.3203 O 0 0 2.0607 -1.2069 2.9226 N 0 0 0.5556 1.0931 -2.7362 H 0 0 -1.1983 1.2361 -2.9692 H 0 0 -0.2544 2.6438 -2.4531 H 0 0 -1.4796 1.6956 -0.5250 H 0 0 0.2646 1.5636 -0.3029 H 0 0 -1.5567 -0.6671 -1.3501 H 0 0 0.1634 -0.8373 -1.0861 H 0 0 -1.9718 -0.2615 1.0280 H 0 0 -1.2348 -1.8237 0.7325 H 0 0 0.2524 0.6459 1.7861 H 0 0 -0.4324 -0.6406 2.7546 H 0 0 1.0535 -2.3110 1.4695 H 0 0 3.2239 0.7933 0.0109 H 0 0 2.9173 -1.7535 2.8444 H 0 0 2.3419 -0.2469 3.1183 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 46 > 5.34861 > 5.61954 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.3166 -0.4819 -0.2456 C 0 0 -1.3189 -0.3481 -1.3868 C 0 0 -0.6513 1.0266 -1.4441 C 0 0 0.7326 1.1196 -0.7884 C 0 0 0.7510 0.9902 0.7398 C 0 0 1.0299 -0.4274 1.2596 C 0 0 3 0 0 0 2.4754 -0.8289 1.0190 C 0 0 2.6176 -1.6361 -0.0640 O 0 0 3.4264 -0.4605 1.6976 O 0 0 0.8263 -0.4806 2.7108 N 0 0 -3.1221 0.2530 -0.3459 H 0 0 -1.8485 -0.3381 0.7303 H 0 0 -2.7695 -1.4785 -0.2579 H 0 0 -1.8727 -0.5014 -2.3217 H 0 0 -0.5710 -1.1463 -1.3385 H 0 0 -0.5127 1.2806 -2.5036 H 0 0 -1.3137 1.7984 -1.0342 H 0 0 1.1257 2.1154 -1.0342 H 0 0 1.4168 0.4074 -1.2604 H 0 0 1.5369 1.6589 1.1185 H 0 0 -0.1924 1.3736 1.1481 H 0 0 0.3627 -1.1680 0.8136 H 0 0 1.7887 -1.8582 -0.5385 H 0 0 -0.1417 -0.2422 2.9252 H 0 0 1.3942 0.2345 3.1652 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 47 > 5.89927 > 6.1702 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.1895 2.0819 -1.2805 C 0 0 -1.1479 0.9875 -1.4505 C 0 0 -0.8880 0.2517 -0.1350 C 0 0 0.1547 -0.8555 -0.3176 C 0 0 0.4296 -1.6505 0.9684 C 0 0 1.5949 -1.1536 1.8392 C 0 0 3 0 0 0 2.9218 -1.3157 1.1204 C 0 0 3.5538 -0.1450 0.8671 O 0 0 3.3754 -2.4012 0.7772 O 0 0 1.4143 0.2185 2.3049 N 0 0 -1.8606 2.8264 -0.5485 H 0 0 -2.3599 2.5941 -2.2327 H 0 0 -3.1441 1.6659 -0.9429 H 0 0 -1.4927 0.2789 -2.2125 H 0 0 -0.2159 1.4322 -1.8183 H 0 0 -1.8256 -0.1870 0.2280 H 0 0 -0.5592 0.9719 0.6201 H 0 0 1.0821 -0.4419 -0.7290 H 0 0 -0.2304 -1.5568 -1.0694 H 0 0 0.6532 -2.6845 0.6723 H 0 0 -0.4837 -1.7038 1.5747 H 0 0 1.6542 -1.7871 2.7327 H 0 0 4.4007 -0.2826 0.3916 H 0 0 2.1766 0.4689 2.9339 H 0 0 1.4773 0.8626 1.5176 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 48 > 6.24184 > 6.51277 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.3181 0.1663 -2.4269 C 0 0 -2.3188 0.6251 -1.3806 C 0 0 -1.6877 1.1727 -0.0970 C 0 0 -0.8818 0.1446 0.7063 C 0 0 0.6247 0.2177 0.4267 C 0 0 1.4218 -0.8880 1.1337 C 0 0 3 0 0 0 2.8603 -0.8887 0.6664 C 0 0 3.5044 0.2656 0.9712 O 0 0 3.3897 -1.8202 0.0746 O 0 0 1.4314 -0.7428 2.5868 N 0 0 -0.7765 -0.7246 -2.0961 H 0 0 -1.8381 -0.0925 -3.3550 H 0 0 -0.5944 0.9552 -2.6539 H 0 0 -2.9920 -0.2052 -1.1363 H 0 0 -2.9425 1.4136 -1.8192 H 0 0 -2.5112 1.5243 0.5380 H 0 0 -1.0773 2.0550 -0.3233 H 0 0 -1.2589 -0.8678 0.5207 H 0 0 -1.0456 0.3509 1.7710 H 0 0 0.9976 1.2053 0.7298 H 0 0 0.8110 0.1486 -0.6507 H 0 0 0.9932 -1.8647 0.8786 H 0 0 4.4353 0.2565 0.6622 H 0 0 0.4790 -0.7858 2.9457 H 0 0 1.9235 -1.5311 3.0063 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 49 > 6.59872 > 6.86965 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.8013 -0.3902 -2.1811 C 0 0 -1.7735 -0.1536 -1.0347 C 0 0 -1.5745 1.1950 -0.3403 C 0 0 -0.7152 1.1638 0.9304 C 0 0 0.7736 0.8710 0.7078 C 0 0 1.1741 -0.5950 0.9434 C 0 0 3 0 0 0 2.6211 -0.8354 0.5508 C 0 0 2.8985 -2.1580 0.4021 O 0 0 3.4610 0.0401 0.3886 O 0 0 1.0390 -0.9596 2.3515 N 0 0 -1.0091 -1.3547 -2.6555 H 0 0 -0.9043 0.3875 -2.9450 H 0 0 0.2378 -0.3998 -1.8461 H 0 0 -1.7232 -0.9768 -0.3141 H 0 0 -2.7857 -0.1756 -1.4579 H 0 0 -1.1812 1.9400 -1.0425 H 0 0 -2.5658 1.5586 -0.0386 H 0 0 -0.7887 2.1620 1.3822 H 0 0 -1.1547 0.4729 1.6587 H 0 0 1.3506 1.5036 1.3977 H 0 0 1.0753 1.1948 -0.2959 H 0 0 0.5428 -1.2459 0.3323 H 0 0 2.1419 -2.7610 0.5640 H 0 0 1.6441 -0.3744 2.9261 H 0 0 1.3395 -1.9223 2.4960 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 50 > 6.88239 > 7.15332 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.4678 0.3738 -2.1960 C 0 0 -1.5331 0.9037 -1.2483 C 0 0 -1.6692 0.0968 0.0466 C 0 0 -0.8360 0.6170 1.2231 C 0 0 0.6859 0.5232 1.0821 C 0 0 1.2415 -0.8881 0.8498 C 0 0 3 0 0 0 2.7361 -0.8188 0.6241 C 0 0 3.4256 -0.5535 1.7615 O 0 0 3.2686 -0.9477 -0.4708 O 0 0 0.9917 -1.7843 1.9765 N 0 0 -0.4948 0.9322 -3.1375 H 0 0 0.5376 0.4765 -1.7833 H 0 0 -0.6388 -0.6822 -2.4279 H 0 0 -1.3485 1.9615 -1.0301 H 0 0 -2.4923 0.8575 -1.7792 H 0 0 -2.7202 0.1598 0.3592 H 0 0 -1.4766 -0.9667 -0.1317 H 0 0 -1.0992 1.6673 1.4029 H 0 0 -1.1450 0.0779 2.1271 H 0 0 1.0180 1.1890 0.2767 H 0 0 1.1324 0.9432 1.9943 H 0 0 0.8018 -1.3339 -0.0483 H 0 0 4.3906 -0.4916 1.5971 H 0 0 1.3404 -2.7166 1.7557 H 0 0 -0.0118 -1.8881 2.1186 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 51 > 6.94614 > 7.21707 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.1436 -0.3005 -2.0905 C 0 0 -1.4276 0.9783 -1.3235 C 0 0 -0.5852 1.1659 -0.0579 C 0 0 -0.8495 0.1447 1.0522 C 0 0 0.0303 -1.1170 1.0611 C 0 0 1.5238 -0.9549 1.3992 C 0 0 3 0 0 0 2.3659 -0.4137 0.2616 C 0 0 2.2959 -1.2338 -0.8191 O 0 0 3.0519 0.5985 0.2880 O 0 0 1.7635 -0.1326 2.5836 N 0 0 -1.4991 -1.1786 -1.5448 H 0 0 -0.0740 -0.4147 -2.2895 H 0 0 -1.6657 -0.2833 -3.0528 H 0 0 -1.2350 1.8290 -1.9887 H 0 0 -2.4934 1.0185 -1.0692 H 0 0 0.4729 1.2191 -0.3204 H 0 0 -0.8408 2.1561 0.3424 H 0 0 -1.9003 -0.1692 1.0056 H 0 0 -0.7454 0.6507 2.0197 H 0 0 -0.0745 -1.6466 0.1096 H 0 0 -0.3993 -1.7882 1.8181 H 0 0 1.9326 -1.9493 1.6205 H 0 0 2.8467 -0.9055 -1.5614 H 0 0 1.4619 0.8254 2.4108 H 0 0 1.1929 -0.4732 3.3566 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 52 > 7.30889 > 7.57982 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.6612 -0.6913 -2.0775 C 0 0 -1.6552 -0.3491 -0.9779 C 0 0 -1.4893 1.0743 -0.4435 C 0 0 -0.7013 1.1972 0.8672 C 0 0 0.7989 0.8939 0.7658 C 0 0 1.2063 -0.5444 1.1212 C 0 0 3 0 0 0 2.6833 -0.7424 0.8348 C 0 0 2.8966 -0.8583 -0.5021 O 0 0 3.5819 -0.7908 1.6627 O 0 0 0.9977 -0.8292 2.5417 N 0 0 0.3721 -0.6080 -1.7357 H 0 0 -0.8211 -1.7174 -2.4233 H 0 0 -0.7880 -0.0245 -2.9368 H 0 0 -2.6607 -0.4427 -1.4071 H 0 0 -1.5973 -1.0829 -0.1672 H 0 0 -1.0548 1.7308 -1.2069 H 0 0 -2.4940 1.4694 -0.2427 H 0 0 -1.1852 0.5986 1.6456 H 0 0 -0.7994 2.2420 1.1919 H 0 0 1.1616 1.1612 -0.2345 H 0 0 1.3279 1.5745 1.4487 H 0 0 0.6462 -1.2824 0.5405 H 0 0 3.8470 -0.9840 -0.7094 H 0 0 0.0080 -0.7590 2.7709 H 0 0 1.2609 -1.7946 2.7382 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 53 > 7.66593 > 7.93686 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 0.0449 1.7910 -1.3347 C 0 0 -1.1604 0.8700 -1.4081 C 0 0 -0.9297 -0.5312 -0.8334 C 0 0 -1.1251 -0.6597 0.6802 C 0 0 0.0219 -0.2125 1.5960 C 0 0 1.2518 -1.1334 1.5736 C 0 0 3 0 0 0 2.1698 -0.9015 0.3939 C 0 0 2.6298 0.3731 0.3383 O 0 0 2.4834 -1.7665 -0.4135 O 0 0 2.0743 -0.9337 2.7699 N 0 0 0.9306 1.3178 -1.7695 H 0 0 -0.1537 2.7086 -1.8985 H 0 0 0.2705 2.0865 -0.3090 H 0 0 -2.0225 1.3462 -0.9275 H 0 0 -1.4210 0.7576 -2.4682 H 0 0 -1.6849 -1.1818 -1.2958 H 0 0 0.0344 -0.9305 -1.1563 H 0 0 -1.3423 -1.7124 0.9046 H 0 0 -2.0289 -0.1059 0.9651 H 0 0 0.2960 0.8258 1.3945 H 0 0 -0.3888 -0.2154 2.6157 H 0 0 0.9351 -2.1824 1.5537 H 0 0 3.2288 0.5117 -0.4260 H 0 0 1.5210 -1.1414 3.6007 H 0 0 2.3320 0.0501 2.8483 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 38 > 54 > 9.02973 > 9.30066 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.5162 1.3505 -2.4048 C 0 0 -1.5856 1.1125 -1.2252 C 0 0 -1.5981 -0.3543 -0.7930 C 0 0 -0.7625 -0.6257 0.4621 C 0 0 0.7389 -0.3978 0.2524 C 0 0 1.5823 -0.8438 1.4549 C 0 0 1 0 0 0 3.0605 -0.6699 1.1515 C 0 0 3.5254 -1.6402 0.3203 O 0 0 3.7723 0.2288 1.5810 O 0 0 1.2654 -0.0544 2.6456 N 0 0 -2.2168 0.7476 -3.2681 H 0 0 -3.5492 1.0949 -2.1480 H 0 0 -2.4909 2.4039 -2.7008 H 0 0 -0.5735 1.4169 -1.5118 H 0 0 -1.8949 1.7504 -0.3893 H 0 0 -1.2425 -0.9864 -1.6158 H 0 0 -2.6320 -0.6581 -0.5869 H 0 0 -1.1303 0.0013 1.2827 H 0 0 -0.9264 -1.6685 0.7611 H 0 0 0.9334 0.6614 0.0418 H 0 0 1.0609 -0.9482 -0.6409 H 0 0 1.3970 -1.8975 1.6919 H 0 0 2.8615 -2.3082 0.0458 H 0 0 1.8712 -0.3316 3.4169 H 0 0 1.4499 0.9325 2.4697 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 1 > 0 > 0.11183 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.9735 1.0896 -2.2563 C 0 0 -1.9174 1.2442 -1.1737 C 0 0 -1.1849 -0.0720 -0.9136 C 0 0 -0.1224 0.0884 0.1768 C 0 0 0.6099 -1.2359 0.4340 C 0 0 1.7079 -1.1590 1.5051 C 0 0 1 0 0 0 2.8196 -0.2042 1.1172 C 0 0 3.4740 -0.6580 0.0163 O 0 0 3.1234 0.8280 1.6981 O 0 0 1.1683 -0.7345 2.7960 N 0 0 -3.7252 0.3478 -1.9680 H 0 0 -3.4843 2.0425 -2.4262 H 0 0 -2.5225 0.7725 -3.2020 H 0 0 -2.3964 1.5925 -0.2512 H 0 0 -1.2005 2.0155 -1.4784 H 0 0 -0.7111 -0.4177 -1.8405 H 0 0 -1.9069 -0.8410 -0.6130 H 0 0 -0.6026 0.4382 1.0979 H 0 0 0.5948 0.8589 -0.1290 H 0 0 1.0499 -1.5852 -0.5088 H 0 0 -0.1238 -1.9970 0.7310 H 0 0 2.1564 -2.1508 1.6385 H 0 0 4.2024 -0.0564 -0.2478 H 0 0 0.4267 -1.3722 3.0829 H 0 0 1.8933 -0.8016 3.5095 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 2 > 0.64487 > 0.7567 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.0659 1.0628 -2.4211 C 0 0 -2.0102 0.1210 -1.8645 C 0 0 -1.2810 0.7393 -0.6719 C 0 0 -0.2206 -0.2126 -0.1138 C 0 0 0.5125 0.4104 1.0798 C 0 0 1.5231 -0.5487 1.7192 C 0 0 1 0 0 0 2.7022 -0.7944 0.8012 C 0 0 2.5426 -1.9571 0.1182 O 0 0 3.6649 -0.0541 0.6564 O 0 0 2.0602 0.0449 2.9448 N 0 0 -2.6150 2.0002 -2.7619 H 0 0 -3.5745 0.6010 -3.2732 H 0 0 -3.8195 1.2992 -1.6632 H 0 0 -1.2914 -0.1214 -2.6559 H 0 0 -2.4891 -0.8176 -1.5624 H 0 0 -2.0055 0.9846 0.1142 H 0 0 -0.8060 1.6792 -0.9785 H 0 0 0.4949 -0.4573 -0.9070 H 0 0 -0.6970 -1.1504 0.1966 H 0 0 -0.2324 0.7069 1.8301 H 0 0 1.0164 1.3290 0.7509 H 0 0 1.0488 -1.5019 1.9788 H 0 0 3.2909 -2.1258 -0.4933 H 0 0 1.2989 0.2323 3.5962 H 0 0 2.6715 -0.6255 3.4101 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 3 > 0.87851 > 0.99034 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.8628 1.2833 -2.3162 C 0 0 -1.6833 0.4035 -1.9341 C 0 0 -1.2427 0.6533 -0.4919 C 0 0 -0.0570 -0.2359 -0.1102 C 0 0 0.3867 0.0199 1.3347 C 0 0 1.5143 -0.9174 1.7821 C 0 0 1 0 0 0 2.8084 -0.6016 1.0618 C 0 0 2.9857 -1.4388 0.0075 O 0 0 3.5910 0.2924 1.3517 O 0 0 1.7720 -0.7330 3.2113 N 0 0 -2.6054 2.3438 -2.2303 H 0 0 -3.1612 1.0890 -3.3512 H 0 0 -3.7249 1.0854 -1.6713 H 0 0 -0.8500 0.6023 -2.6180 H 0 0 -1.9635 -0.6486 -2.0611 H 0 0 -2.0819 0.4588 0.1870 H 0 0 -0.9655 1.7075 -0.3696 H 0 0 0.7740 -0.0404 -0.7975 H 0 0 -0.3366 -1.2898 -0.2276 H 0 0 -0.4806 -0.1142 1.9947 H 0 0 0.7024 1.0672 1.4324 H 0 0 1.2420 -1.9657 1.6150 H 0 0 3.8129 -1.2395 -0.4806 H 0 0 0.9237 -0.9316 3.7405 H 0 0 2.4654 -1.4120 3.5240 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 4 > 0.8786 > 0.99043 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6671 1.3060 -2.3737 C 0 0 -1.5855 0.3443 -1.9081 C 0 0 -1.0819 0.7028 -0.5102 C 0 0 0.0066 -0.2670 -0.0447 C 0 0 0.5098 0.0945 1.3575 C 0 0 1.5409 -0.9062 1.8918 C 0 0 1 0 0 0 2.8450 -0.8106 1.1280 C 0 0 2.9114 -1.7729 0.1722 O 0 0 3.7227 0.0217 1.3087 O 0 0 1.8487 -0.5993 3.2896 N 0 0 -2.2882 2.3322 -2.4145 H 0 0 -3.0131 1.0315 -3.3751 H 0 0 -3.5286 1.2841 -1.6986 H 0 0 -0.7532 0.3666 -2.6212 H 0 0 -1.9866 -0.6760 -1.9093 H 0 0 -1.9195 0.6833 0.1976 H 0 0 -0.6853 1.7255 -0.5135 H 0 0 0.8374 -0.2434 -0.7590 H 0 0 -0.3907 -1.2892 -0.0400 H 0 0 -0.3509 0.1282 2.0384 H 0 0 0.9379 1.1055 1.3351 H 0 0 1.1549 -1.9306 1.8423 H 0 0 3.7449 -1.7180 -0.3423 H 0 0 0.9960 -0.6468 3.8461 H 0 0 2.4723 -1.3123 3.6669 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 5 > 0.87865 > 0.99048 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.1077 1.3036 -2.3087 C 0 0 -2.5594 0.4354 -1.1875 C 0 0 -1.0556 0.6398 -1.0057 C 0 0 -0.5073 -0.2358 0.1237 C 0 0 1.0002 -0.0282 0.3039 C 0 0 1.6220 -0.9574 1.3556 C 0 0 1 0 0 0 3.1280 -0.7829 1.3712 C 0 0 3.6853 -1.3825 0.2864 O 0 0 3.7804 -0.1907 2.2188 O 0 0 1.1295 -0.6617 2.7005 N 0 0 -2.6264 1.0633 -3.2620 H 0 0 -4.1843 1.1420 -2.4213 H 0 0 -2.9437 2.3654 -2.0986 H 0 0 -2.7677 -0.6170 -1.4130 H 0 0 -3.0838 0.6777 -0.2559 H 0 0 -0.8519 1.6945 -0.7842 H 0 0 -0.5370 0.4000 -1.9420 H 0 0 -0.7076 -1.2905 -0.1004 H 0 0 -1.0362 0.0064 1.0524 H 0 0 1.1983 1.0199 0.5662 H 0 0 1.4964 -0.1942 -0.6614 H 0 0 1.4003 -2.0069 1.1289 H 0 0 4.6607 -1.2792 0.2747 H 0 0 0.1245 -0.8224 2.7447 H 0 0 1.5446 -1.3126 3.3667 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 6 > 1.13207 > 1.2439 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.2907 1.1260 -2.3753 C 0 0 -2.6949 0.5068 -1.1211 C 0 0 -1.1683 0.5812 -1.1309 C 0 0 -0.5721 -0.0480 0.1307 C 0 0 0.9581 0.0318 0.1200 C 0 0 1.6140 -0.6786 1.3122 C 0 0 1 0 0 0 3.1219 -0.6665 1.1541 C 0 0 3.5054 -1.5584 0.2030 O 0 0 3.9101 0.0337 1.7733 O 0 0 1.2976 -0.0187 2.5784 N 0 0 -2.9437 0.6046 -3.2731 H 0 0 -4.3830 1.0632 -2.3468 H 0 0 -3.0131 2.1814 -2.4617 H 0 0 -3.0166 -0.5386 -1.0486 H 0 0 -3.0877 1.0289 -0.2410 H 0 0 -0.8519 1.6290 -1.2034 H 0 0 -0.7813 0.0646 -2.0177 H 0 0 -0.8838 -1.0972 0.1987 H 0 0 -0.9715 0.4687 1.0106 H 0 0 1.2711 1.0843 0.0928 H 0 0 1.3275 -0.4146 -0.8126 H 0 0 1.2840 -1.7222 1.3741 H 0 0 4.4788 -1.5653 0.0821 H 0 0 0.2941 -0.0596 2.7490 H 0 0 1.7310 -0.5295 3.3472 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 7 > 1.13209 > 1.24392 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6855 1.2059 -2.2111 C 0 0 -1.7389 1.2297 -1.0216 C 0 0 -0.9386 -0.0684 -0.9169 C 0 0 0.0143 -0.0403 0.2813 C 0 0 0.8107 -1.3482 0.3839 C 0 0 1.8399 -1.3920 1.5232 C 0 0 1 0 0 0 2.9109 -0.3288 1.3746 C 0 0 3.6502 -0.5494 0.2564 O 0 0 3.1175 0.6005 2.1421 O 0 0 1.2077 -1.2428 2.8337 N 0 0 -3.4034 0.3839 -2.1250 H 0 0 -2.1342 1.0843 -3.1490 H 0 0 -3.2479 2.1432 -2.2668 H 0 0 -2.3185 1.3850 -0.1042 H 0 0 -1.0562 2.0814 -1.1224 H 0 0 -0.3649 -0.2211 -1.8392 H 0 0 -1.6264 -0.9172 -0.8194 H 0 0 -0.5675 0.1195 1.1961 H 0 0 0.6993 0.8090 0.1776 H 0 0 0.1082 -2.1829 0.5084 H 0 0 1.3264 -1.5220 -0.5693 H 0 0 2.3428 -2.3663 1.5134 H 0 0 4.3538 0.1252 0.1463 H 0 0 0.8051 -0.3113 2.9267 H 0 0 1.9121 -1.3230 3.5663 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 8 > 1.30301 > 1.41484 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.7695 2.0838 -1.5263 C 0 0 -2.3517 0.7202 -1.1874 C 0 0 -1.2986 -0.3851 -1.0834 C 0 0 -0.3264 -0.1889 0.0840 C 0 0 0.6353 -1.3804 0.2049 C 0 0 1.7194 -1.2389 1.2874 C 0 0 1 0 0 0 2.7400 -0.1584 0.9668 C 0 0 3.5324 0.1540 2.0258 O 0 0 2.8956 0.3461 -0.1384 O 0 0 1.1560 -0.9826 2.6114 N 0 0 -1.1378 2.4631 -0.7179 H 0 0 -1.1716 2.0394 -2.4421 H 0 0 -2.5758 2.8076 -1.6830 H 0 0 -3.0683 0.4438 -1.9701 H 0 0 -2.9165 0.7874 -0.2503 H 0 0 -0.7391 -0.4489 -2.0247 H 0 0 -1.8188 -1.3431 -0.9592 H 0 0 0.2440 0.7339 -0.0606 H 0 0 -0.9014 -0.0765 1.0102 H 0 0 1.1220 -1.5448 -0.7653 H 0 0 0.0476 -2.2847 0.4117 H 0 0 2.2795 -2.1812 1.3271 H 0 0 3.3183 -0.3375 2.8476 H 0 0 0.6727 -0.0856 2.6199 H 0 0 0.4488 -1.6856 2.8230 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 9 > 1.36909 > 1.48092 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.0360 0.7706 -2.1370 C 0 0 -2.1510 0.4049 -0.9549 C 0 0 -0.7121 0.8756 -1.1698 C 0 0 0.1955 0.6367 0.0420 C 0 0 0.4211 -0.8516 0.3458 C 0 0 1.4357 -1.1239 1.4676 C 0 0 1 0 0 0 2.8265 -0.6341 1.1156 C 0 0 3.3202 -1.3248 0.0547 O 0 0 3.4528 0.2435 1.6925 O 0 0 1.0302 -0.4914 2.7220 N 0 0 -2.6685 0.3096 -3.0593 H 0 0 -4.0592 0.4214 -1.9666 H 0 0 -3.0676 1.8550 -2.2831 H 0 0 -2.1807 -0.6814 -0.8197 H 0 0 -2.5605 0.8593 -0.0455 H 0 0 -0.7163 1.9515 -1.3853 H 0 0 -0.2873 0.3799 -2.0511 H 0 0 -0.2321 1.1410 0.9164 H 0 0 1.1592 1.1182 -0.1622 H 0 0 0.7534 -1.3541 -0.5713 H 0 0 -0.5333 -1.3148 0.6246 H 0 0 1.5022 -2.2045 1.6425 H 0 0 4.2236 -1.0268 -0.1847 H 0 0 0.1012 -0.8180 2.9847 H 0 0 1.6569 -0.7830 3.4712 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 10 > 1.55052 > 1.66235 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6617 -0.0854 -2.3836 C 0 0 -2.2494 0.5647 -1.0724 C 0 0 -0.7960 0.2441 -0.7209 C 0 0 -0.3900 0.8945 0.6031 C 0 0 1.0948 0.7118 0.9419 C 0 0 1.5748 -0.7401 1.0821 C 0 0 1 0 0 0 3.0530 -0.7603 1.4226 C 0 0 3.7937 -0.4190 0.3353 O 0 0 3.5440 -1.0385 2.5072 O 0 0 0.8672 -1.4424 2.1518 N 0 0 -2.5709 -1.1749 -2.3268 H 0 0 -3.7034 0.1570 -2.6158 H 0 0 -2.0378 0.2690 -3.2104 H 0 0 -2.9119 0.2135 -0.2727 H 0 0 -2.3832 1.6497 -1.1521 H 0 0 -0.1375 0.5991 -1.5228 H 0 0 -0.6754 -0.8431 -0.6576 H 0 0 -1.0144 0.5059 1.4159 H 0 0 -0.5931 1.9717 0.5496 H 0 0 1.3043 1.2569 1.8726 H 0 0 1.6898 1.2150 0.1682 H 0 0 1.4389 -1.2986 0.1496 H 0 0 4.7545 -0.4253 0.5333 H 0 0 -0.1253 -1.5004 1.9288 H 0 0 1.1969 -2.4059 2.2040 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 11 > 1.67611 > 1.78794 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0561 -0.2210 -2.5001 C 0 0 -1.7929 1.0413 -1.6937 C 0 0 -1.4150 0.7681 -0.2363 C 0 0 -0.0794 0.0354 -0.0830 C 0 0 0.3046 -0.1113 1.3947 C 0 0 1.5900 -0.9227 1.5945 C 0 0 1 0 0 0 2.8008 -0.1654 1.0905 C 0 0 3.1356 -0.5760 -0.1598 O 0 0 3.3984 0.7150 1.6934 O 0 0 1.8065 -1.1609 3.0225 N 0 0 -2.8166 -0.8438 -2.0187 H 0 0 -2.4162 0.0410 -3.5002 H 0 0 -1.1466 -0.8164 -2.6220 H 0 0 -2.6993 1.6582 -1.7071 H 0 0 -1.0042 1.6270 -2.1803 H 0 0 -2.2120 0.1903 0.2475 H 0 0 -1.3587 1.7298 0.2888 H 0 0 0.6987 0.5909 -0.6185 H 0 0 -0.1440 -0.9598 -0.5368 H 0 0 -0.5225 -0.6049 1.9221 H 0 0 0.4141 0.8876 1.8376 H 0 0 1.5228 -1.8937 1.0909 H 0 0 3.9105 -0.0859 -0.5085 H 0 0 1.0108 -1.6671 3.4094 H 0 0 2.6160 -1.7677 3.1490 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 12 > 1.68198 > 1.79381 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.4721 0.6376 -2.7422 C 0 0 -2.2761 0.3249 -1.4897 C 0 0 -1.5384 0.6573 -0.1908 C 0 0 -0.2962 -0.2077 0.0397 C 0 0 0.3477 0.0988 1.3977 C 0 0 1.5455 -0.8083 1.7026 C 0 0 1 0 0 0 2.7145 -0.4996 0.7907 C 0 0 2.7556 -1.3741 -0.2473 O 0 0 3.5113 0.4175 0.9315 O 0 0 2.0068 -0.5736 3.0719 N 0 0 -0.5922 -0.0069 -2.8260 H 0 0 -2.0870 0.4745 -3.6332 H 0 0 -1.1400 1.6806 -2.7463 H 0 0 -2.5638 -0.7328 -1.4955 H 0 0 -3.2054 0.9062 -1.5189 H 0 0 -2.2354 0.5140 0.6442 H 0 0 -1.2568 1.7174 -0.1888 H 0 0 0.4308 -0.0257 -0.7584 H 0 0 -0.5739 -1.2676 -0.0039 H 0 0 -0.4117 -0.0277 2.1806 H 0 0 0.6545 1.1530 1.4185 H 0 0 1.2700 -1.8649 1.6095 H 0 0 3.4994 -1.1809 -0.8570 H 0 0 1.2488 -0.7650 3.7260 H 0 0 2.7502 -1.2330 3.3001 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 13 > 1.68724 > 1.79907 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.5768 1.6035 -2.2248 C 0 0 -1.7217 1.1799 -1.0402 C 0 0 -1.4829 -0.3305 -1.0373 C 0 0 -0.7193 -0.8233 0.1964 C 0 0 0.7170 -0.2926 0.2718 C 0 0 1.5518 -0.9569 1.3766 C 0 0 1 0 0 0 2.9833 -0.4616 1.3102 C 0 0 3.6290 -1.0200 0.2527 O 0 0 3.5135 0.3285 2.0781 O 0 0 1.0368 -0.6423 2.7088 N 0 0 -2.7334 2.6867 -2.2109 H 0 0 -2.0925 1.3422 -3.1712 H 0 0 -3.5577 1.1185 -2.1947 H 0 0 -0.7681 1.7162 -1.0879 H 0 0 -2.2202 1.4805 -0.1115 H 0 0 -2.4507 -0.8466 -1.0686 H 0 0 -0.9417 -0.6219 -1.9457 H 0 0 -1.2761 -0.5417 1.0975 H 0 0 -0.6947 -1.9196 0.1663 H 0 0 1.2060 -0.4576 -0.6970 H 0 0 0.7076 0.7941 0.4250 H 0 0 1.5603 -2.0467 1.2574 H 0 0 4.5577 -0.7109 0.1891 H 0 0 1.5986 -1.1197 3.4133 H 0 0 0.0922 -1.0102 2.8105 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 14 > 1.92608 > 2.03791 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6663 1.4278 -2.2916 C 0 0 -1.7375 1.1521 -1.1188 C 0 0 -1.5789 -0.3490 -0.8747 C 0 0 -0.7380 -0.6785 0.3632 C 0 0 0.7258 -0.2413 0.2347 C 0 0 1.6174 -0.7662 1.3696 C 0 0 1 0 0 0 3.0623 -0.3892 1.1072 C 0 0 3.5809 -1.1621 0.1169 O 0 0 3.7003 0.4814 1.6817 O 0 0 1.2401 -0.1971 2.6628 N 0 0 -3.6656 1.0218 -2.1051 H 0 0 -2.7628 2.5060 -2.4531 H 0 0 -2.2790 0.9795 -3.2121 H 0 0 -2.1393 1.6357 -0.2210 H 0 0 -0.7645 1.6090 -1.3285 H 0 0 -1.1345 -0.8235 -1.7581 H 0 0 -2.5715 -0.7976 -0.7426 H 0 0 -0.7749 -1.7634 0.5212 H 0 0 -1.1978 -0.2126 1.2424 H 0 0 0.7882 0.8538 0.1981 H 0 0 1.1183 -0.5991 -0.7260 H 0 0 1.5555 -1.8584 1.4410 H 0 0 4.5160 -0.9331 -0.0714 H 0 0 0.2889 -0.4752 2.8992 H 0 0 1.8339 -0.5877 3.3939 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 15 > 1.92615 > 2.03798 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.7284 -0.1250 -2.1203 C 0 0 -2.3910 1.0794 -1.2550 C 0 0 -0.9092 1.1692 -0.8838 C 0 0 -0.4378 0.0213 0.0136 C 0 0 1.0209 0.2192 0.4422 C 0 0 1.5834 -0.9572 1.2523 C 0 0 1 0 0 0 3.0586 -0.7371 1.5253 C 0 0 3.7859 -0.9505 0.3972 O 0 0 3.5577 -0.4112 2.5928 O 0 0 0.9119 -1.0978 2.5438 N 0 0 -2.5842 -1.0631 -1.5766 H 0 0 -3.7771 -0.0813 -2.4316 H 0 0 -2.1083 -0.1475 -3.0220 H 0 0 -3.0031 1.0583 -0.3459 H 0 0 -2.6673 1.9889 -1.8017 H 0 0 -0.7434 2.1212 -0.3644 H 0 0 -0.3032 1.1980 -1.7976 H 0 0 -0.5274 -0.9317 -0.5195 H 0 0 -1.0863 -0.0328 0.8951 H 0 0 1.1114 1.1487 1.0203 H 0 0 1.6351 0.3638 -0.4563 H 0 0 1.4733 -1.8984 0.7009 H 0 0 4.7446 -0.8109 0.5508 H 0 0 -0.0754 -1.3044 2.4003 H 0 0 1.2943 -1.9014 3.0416 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 16 > 1.93957 > 2.0514 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.4154 0.8142 -2.3885 C 0 0 -1.4846 0.1674 -1.5222 C 0 0 -1.4943 0.6751 -0.0782 C 0 0 -0.1901 0.4859 0.7051 C 0 0 0.2258 -0.9853 0.8453 C 0 0 1.4874 -1.2100 1.6936 C 0 0 1 0 0 0 2.7042 -0.5265 1.1011 C 0 0 3.0091 -1.0626 -0.1098 O 0 0 3.3543 0.3708 1.6181 O 0 0 1.3084 -0.7235 3.0608 N 0 0 0.5900 0.5334 -2.0611 H 0 0 -0.5272 0.4893 -3.4279 H 0 0 -0.4966 1.9054 -2.3641 H 0 0 -1.3643 -0.9212 -1.5437 H 0 0 -2.4658 0.3762 -1.9658 H 0 0 -2.3085 0.1748 0.4606 H 0 0 -1.7406 1.7444 -0.0824 H 0 0 -0.3364 0.9224 1.7004 H 0 0 0.6116 1.0627 0.2311 H 0 0 0.3954 -1.4107 -0.1506 H 0 0 -0.6056 -1.5510 1.2858 H 0 0 1.7044 -2.2837 1.7454 H 0 0 3.7984 -0.6373 -0.5075 H 0 0 0.5020 -1.1815 3.4837 H 0 0 2.1144 -0.9868 3.6267 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 17 > 2.01817 > 2.13 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6698 0.9891 -2.5527 C 0 0 -1.6749 0.2154 -1.7006 C 0 0 -1.7297 0.6605 -0.2385 C 0 0 -0.8343 -0.1692 0.6880 C 0 0 0.6627 0.0251 0.4203 C 0 0 1.5599 -0.8000 1.3551 C 0 0 1 0 0 0 3.0075 -0.6743 0.9215 C 0 0 3.2353 -1.4224 -0.1901 O 0 0 3.8713 -0.0016 1.4657 O 0 0 1.4741 -0.3395 2.7405 N 0 0 -2.4585 2.0628 -2.5243 H 0 0 -2.6133 0.6590 -3.5947 H 0 0 -3.6944 0.8305 -2.2017 H 0 0 -0.6713 0.3701 -2.1100 H 0 0 -1.8966 -0.8555 -1.7731 H 0 0 -2.7629 0.5745 0.1208 H 0 0 -1.4571 1.7202 -0.1621 H 0 0 -1.0923 -1.2309 0.5942 H 0 0 -1.0653 0.1237 1.7184 H 0 0 0.9160 1.0905 0.5035 H 0 0 0.8840 -0.2568 -0.6158 H 0 0 1.2834 -1.8605 1.3251 H 0 0 4.1664 -1.3530 -0.4909 H 0 0 0.5259 -0.4661 3.0904 H 0 0 2.0677 -0.9216 3.3310 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 18 > 2.1492 > 2.26103 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.4167 1.3404 -2.4949 C 0 0 -1.4311 0.4793 -1.7193 C 0 0 -1.7002 0.5418 -0.2152 C 0 0 -0.8167 -0.4046 0.6049 C 0 0 0.6663 -0.0160 0.5915 C 0 0 1.5502 -0.9599 1.4205 C 0 0 1 0 0 0 3.0107 -0.6020 1.2241 C 0 0 3.4429 -1.0268 0.0075 O 0 0 3.7261 -0.0123 2.0212 O 0 0 1.2618 -0.8615 2.8508 N 0 0 -2.3472 2.3889 -2.1880 H 0 0 -2.2054 1.2854 -3.5674 H 0 0 -3.4453 1.0021 -2.3340 H 0 0 -0.4164 0.8260 -1.9408 H 0 0 -1.5067 -0.5566 -2.0693 H 0 0 -2.7481 0.2744 -0.0298 H 0 0 -1.5698 1.5702 0.1430 H 0 0 -0.9339 -1.4299 0.2340 H 0 0 -1.1910 -0.3951 1.6349 H 0 0 0.7795 1.0152 0.9522 H 0 0 1.0298 -0.0147 -0.4428 H 0 0 1.4073 -2.0014 1.1095 H 0 0 4.3860 -0.8023 -0.1421 H 0 0 0.3031 -1.1536 3.0327 H 0 0 1.8530 -1.5150 3.3640 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 19 > 2.14936 > 2.26119 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.0492 0.3944 -2.6300 C 0 0 -1.9153 0.1907 -1.3964 C 0 0 -1.1224 -0.2433 -0.1608 C 0 0 -0.1452 0.8264 0.3337 C 0 0 0.5072 0.4793 1.6793 C 0 0 1.3768 -0.7839 1.6724 C 0 0 1 0 0 0 2.5918 -0.6098 0.7855 C 0 0 2.3631 -1.1320 -0.4471 O 0 0 3.6370 -0.0580 1.0998 O 0 0 1.8748 -1.0411 3.0260 N 0 0 -0.4597 -0.5016 -2.8489 H 0 0 -1.6789 0.6067 -3.5000 H 0 0 -0.3639 1.2377 -2.5044 H 0 0 -2.6616 -0.5814 -1.6184 H 0 0 -2.4678 1.1128 -1.1817 H 0 0 -0.5868 -1.1712 -0.3896 H 0 0 -1.8349 -0.4762 0.6400 H 0 0 -0.6858 1.7735 0.4552 H 0 0 0.6327 1.0083 -0.4154 H 0 0 -0.2865 0.3742 2.4310 H 0 0 1.1139 1.3416 1.9880 H 0 0 0.8084 -1.6638 1.3549 H 0 0 3.1351 -1.0157 -1.0409 H 0 0 1.0877 -1.1631 3.6622 H 0 0 2.3885 -1.9217 3.0396 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 20 > 2.21827 > 2.3301 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6725 -0.3401 -1.4093 C 0 0 -2.0802 1.0056 -1.0217 C 0 0 -0.5988 1.1490 -1.3785 C 0 0 0.3448 0.1190 -0.7478 C 0 0 0.3516 0.1562 0.7852 C 0 0 1.3284 -0.8574 1.3948 C 0 0 1 0 0 0 2.7663 -0.4589 1.1360 C 0 0 3.2789 -1.1643 0.0951 O 0 0 3.3949 0.3933 1.7478 O 0 0 1.1597 -0.8942 2.8485 N 0 0 -2.2357 -1.1540 -0.8232 H 0 0 -3.7517 -0.3422 -1.2253 H 0 0 -2.5097 -0.5503 -2.4711 H 0 0 -2.2345 1.1793 0.0487 H 0 0 -2.6365 1.7937 -1.5437 H 0 0 -0.2686 2.1554 -1.0922 H 0 0 -0.4921 1.0900 -2.4691 H 0 0 1.3540 0.3258 -1.1229 H 0 0 0.0873 -0.8884 -1.0941 H 0 0 -0.6585 -0.0628 1.1517 H 0 0 0.6013 1.1721 1.1186 H 0 0 1.1432 -1.8634 1.0015 H 0 0 4.2068 -0.9096 -0.0956 H 0 0 0.2010 -1.1564 3.0751 H 0 0 1.7526 -1.6236 3.2433 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 21 > 2.42607 > 2.5379 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6734 1.4742 -2.1821 C 0 0 -1.6906 1.4243 -1.0232 C 0 0 -0.9802 0.0729 -0.9493 C 0 0 0.0085 0.0264 0.2188 C 0 0 0.7135 -1.3359 0.2915 C 0 0 1.7733 -1.4587 1.3992 C 0 0 1 0 0 0 2.9920 -0.5911 1.1441 C 0 0 3.8161 -0.5524 2.2235 O 0 0 3.2599 -0.0390 0.0856 O 0 0 1.2170 -1.1217 2.7077 N 0 0 -3.4440 0.7038 -2.0764 H 0 0 -3.1700 2.4489 -2.2163 H 0 0 -2.1616 1.3199 -3.1374 H 0 0 -2.2286 1.6142 -0.0870 H 0 0 -0.9533 2.2267 -1.1423 H 0 0 -0.4469 -0.1130 -1.8896 H 0 0 -1.7223 -0.7266 -0.8347 H 0 0 -0.5323 0.2190 1.1527 H 0 0 0.7450 0.8289 0.1004 H 0 0 1.1835 -1.5473 -0.6777 H 0 0 -0.0456 -2.1149 0.4428 H 0 0 2.1266 -2.4971 1.4154 H 0 0 4.6201 -0.0182 2.0485 H 0 0 0.4096 -1.7139 2.8985 H 0 0 1.9007 -1.3306 3.4344 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 22 > 2.46282 > 2.57465 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.2778 1.0148 -2.0503 C 0 0 -1.3561 -0.1847 -1.8935 C 0 0 -0.8749 -0.4063 -0.4568 C 0 0 0.0406 0.7098 0.0527 C 0 0 0.5240 0.4939 1.4940 C 0 0 1.4063 -0.7417 1.7099 C 0 0 1 0 0 0 2.7168 -0.6189 0.9616 C 0 0 2.6483 -1.2640 -0.2314 O 0 0 3.7065 -0.0095 1.3421 O 0 0 1.7409 -0.8604 3.1314 N 0 0 -1.7509 1.9544 -1.8609 H 0 0 -2.6687 1.0561 -3.0721 H 0 0 -3.1287 0.9494 -1.3649 H 0 0 -0.4949 -0.0739 -2.5627 H 0 0 -1.8967 -1.0815 -2.2191 H 0 0 -0.3405 -1.3621 -0.4323 H 0 0 -1.7402 -0.5089 0.2091 H 0 0 -0.5010 1.6626 0.0300 H 0 0 0.8982 0.8261 -0.6194 H 0 0 -0.3562 0.4348 2.1480 H 0 0 1.0754 1.3944 1.7976 H 0 0 0.8939 -1.6619 1.4127 H 0 0 3.4845 -1.1833 -0.7378 H 0 0 0.8845 -0.9435 3.6781 H 0 0 2.2618 -1.7225 3.2890 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 23 > 2.51015 > 2.62198 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.8564 1.9314 -1.7645 C 0 0 -1.4354 0.4835 -1.5683 C 0 0 -0.6699 0.2955 -0.2564 C 0 0 -0.2341 -1.1573 -0.0739 C 0 0 0.2917 -1.5152 1.3240 C 0 0 1.5857 -0.8468 1.8130 C 0 0 1 0 0 0 2.6727 -0.8106 0.7541 C 0 0 3.1454 -2.0526 0.4683 O 0 0 3.0958 0.1991 0.2065 O 0 0 1.3622 0.5110 2.3090 N 0 0 -0.9845 2.5925 -1.7974 H 0 0 -2.4027 2.0429 -2.7063 H 0 0 -2.5095 2.2636 -0.9513 H 0 0 -0.8088 0.1730 -2.4125 H 0 0 -2.3278 -0.1531 -1.5745 H 0 0 -1.3023 0.6046 0.5840 H 0 0 0.2084 0.9480 -0.2740 H 0 0 0.5147 -1.4135 -0.8328 H 0 0 -1.0958 -1.8089 -0.2702 H 0 0 0.4580 -2.6012 1.3288 H 0 0 -0.5055 -1.3436 2.0597 H 0 0 1.9736 -1.4185 2.6650 H 0 0 2.7373 -2.7834 0.9795 H 0 0 1.1189 1.1389 1.5473 H 0 0 2.2262 0.8758 2.7090 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 24 > 2.5104 > 2.62223 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.8708 1.8072 -1.7723 C 0 0 -1.8372 0.9541 -0.9658 C 0 0 -1.4864 -0.5358 -0.9673 C 0 0 -0.1078 -0.8946 -0.4022 C 0 0 0.0779 -0.4719 1.0599 C 0 0 1.3803 -1.0070 1.6673 C 0 0 1 0 0 0 2.5918 -0.3354 1.0534 C 0 0 3.1092 -1.0985 0.0568 O 0 0 3.0469 0.7531 1.3755 O 0 0 1.4039 -0.7216 3.1032 N 0 0 -0.7792 1.4350 -2.7975 H 0 0 0.1245 1.8232 -1.3187 H 0 0 -1.2301 2.8403 -1.8178 H 0 0 -2.8419 1.0708 -1.3901 H 0 0 -1.8912 1.3327 0.0607 H 0 0 -2.2548 -1.0737 -0.3980 H 0 0 -1.5464 -0.9128 -1.9960 H 0 0 0.6728 -0.4487 -1.0280 H 0 0 0.0165 -1.9820 -0.4794 H 0 0 0.0598 0.6230 1.1290 H 0 0 -0.7739 -0.8454 1.6433 H 0 0 1.4547 -2.0925 1.5395 H 0 0 3.8879 -0.6729 -0.3612 H 0 0 1.3565 0.2843 3.2616 H 0 0 2.2842 -1.0398 3.5062 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 25 > 2.59713 > 2.70896 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.8016 1.7547 -2.1167 C 0 0 -1.9621 0.6326 -1.1034 C 0 0 -0.6056 0.1197 -0.6162 C 0 0 -0.7738 -0.9987 0.4122 C 0 0 0.5312 -1.7131 0.7976 C 0 0 1.6003 -0.8907 1.5355 C 0 0 1 0 0 0 2.3436 0.0921 0.6520 C 0 0 2.9123 -0.5438 -0.4050 O 0 0 2.4727 1.2912 0.8560 O 0 0 1.0352 -0.1613 2.6693 N 0 0 -2.7826 2.1051 -2.4526 H 0 0 -1.2437 1.4136 -2.9946 H 0 0 -1.2686 2.6050 -1.6795 H 0 0 -2.5497 0.9969 -0.2527 H 0 0 -2.5279 -0.1867 -1.5621 H 0 0 -0.0545 0.9552 -0.1735 H 0 0 -0.0243 -0.2460 -1.4710 H 0 0 -1.2692 -0.6060 1.3080 H 0 0 -1.4519 -1.7568 -0.0010 H 0 0 0.9632 -2.1615 -0.1057 H 0 0 0.2542 -2.5566 1.4451 H 0 0 2.3579 -1.5802 1.9293 H 0 0 3.4133 0.0765 -0.9763 H 0 0 0.5626 -0.8135 3.2940 H 0 0 1.7858 0.2615 3.2144 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 26 > 2.60002 > 2.71185 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.8793 -0.3497 -2.2725 C 0 0 -1.5365 1.0088 -1.6821 C 0 0 -1.7091 1.0787 -0.1628 C 0 0 -0.8796 0.0810 0.6534 C 0 0 0.6324 0.2514 0.4686 C 0 0 1.4619 -0.7393 1.2991 C 0 0 1 0 0 0 2.9287 -0.6138 0.9357 C 0 0 3.1693 -1.1947 -0.2692 O 0 0 3.7971 -0.0705 1.6033 O 0 0 1.3407 -0.4838 2.7339 N 0 0 -2.8881 -0.6609 -1.9835 H 0 0 -1.8388 -0.3050 -3.3657 H 0 0 -1.1720 -1.1182 -1.9468 H 0 0 -2.1925 1.7612 -2.1366 H 0 0 -0.5144 1.2837 -1.9642 H 0 0 -2.7682 0.9223 0.0780 H 0 0 -1.4666 2.0964 0.1676 H 0 0 -1.1709 -0.9448 0.4007 H 0 0 -1.1411 0.2250 1.7081 H 0 0 0.9200 1.2815 0.7180 H 0 0 0.8835 0.1160 -0.5900 H 0 0 1.1471 -1.7712 1.1035 H 0 0 4.1131 -1.1216 -0.5263 H 0 0 0.3755 -0.6185 3.0303 H 0 0 1.8880 -1.1719 3.2505 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 27 > 2.67622 > 2.78805 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.9566 1.1946 -0.4526 C 0 0 -2.3347 0.1003 -1.3063 C 0 0 -1.0195 -0.4412 -0.7400 C 0 0 0.1031 0.5993 -0.7233 C 0 0 1.4705 0.0086 -0.3554 C 0 0 1.5575 -0.6532 1.0277 C 0 0 1 0 0 0 2.9622 -1.1750 1.2634 C 0 0 3.1858 -2.2871 0.5146 O 0 0 3.8011 -0.6893 2.0086 O 0 0 1.2506 0.2780 2.1126 N 0 0 -2.3362 2.0954 -0.4404 H 0 0 -3.9363 1.4729 -0.8543 H 0 0 -3.0973 0.8565 0.5789 H 0 0 -2.1770 0.4764 -2.3238 H 0 0 -3.0476 -0.7295 -1.3824 H 0 0 -0.7081 -1.2957 -1.3531 H 0 0 -1.1967 -0.8229 0.2718 H 0 0 -0.1435 1.4143 -0.0344 H 0 0 0.1873 1.0514 -1.7195 H 0 0 2.2206 0.8083 -0.4259 H 0 0 1.7507 -0.7237 -1.1241 H 0 0 0.8736 -1.5050 1.1075 H 0 0 4.0906 -2.6410 0.6501 H 0 0 0.2807 0.5820 2.0416 H 0 0 1.8162 1.1207 2.0146 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 28 > 2.68314 > 2.79497 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.3961 0.0377 -2.4762 C 0 0 -1.4879 0.9139 -1.6282 C 0 0 -0.9250 0.1448 -0.4321 C 0 0 -0.0075 1.0307 0.4131 C 0 0 0.4910 0.3504 1.6954 C 0 0 1.3499 -0.8995 1.4655 C 0 0 1 0 0 0 2.6009 -0.6027 0.6695 C 0 0 3.4070 0.2970 1.2860 O 0 0 2.8607 -1.1098 -0.4139 O 0 0 1.7733 -1.4704 2.7444 N 0 0 -3.2469 -0.3268 -1.8917 H 0 0 -2.7863 0.6067 -3.3258 H 0 0 -1.8522 -0.8277 -2.8681 H 0 0 -2.0536 1.7854 -1.2788 H 0 0 -0.6662 1.2881 -2.2500 H 0 0 -0.3729 -0.7280 -0.7979 H 0 0 -1.7504 -0.2270 0.1868 H 0 0 -0.5542 1.9370 0.7028 H 0 0 0.8451 1.3637 -0.1905 H 0 0 -0.3789 0.0857 2.3111 H 0 0 1.0586 1.0943 2.2703 H 0 0 0.7745 -1.6615 0.9295 H 0 0 4.2133 0.4849 0.7600 H 0 0 0.9533 -1.6934 3.3074 H 0 0 2.2544 -2.3546 2.5824 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 29 > 3.053 > 3.16483 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.2691 1.4949 -2.0939 C 0 0 -2.6164 0.4263 -1.2317 C 0 0 -1.1597 0.7698 -0.9210 C 0 0 -0.5062 -0.3086 -0.0535 C 0 0 0.9543 0.0373 0.2543 C 0 0 1.6802 -1.0578 1.0472 C 0 0 1 0 0 0 3.1592 -0.7537 1.1352 C 0 0 3.4149 0.3762 1.8410 O 0 0 4.0328 -1.4388 0.6195 O 0 0 1.1754 -1.2011 2.4102 N 0 0 -2.7463 1.6012 -3.0497 H 0 0 -4.3099 1.2290 -2.3037 H 0 0 -3.2618 2.4656 -1.5880 H 0 0 -2.6690 -0.5372 -1.7520 H 0 0 -3.1819 0.3224 -0.2984 H 0 0 -1.1120 1.7358 -0.4037 H 0 0 -0.6002 0.8771 -1.8583 H 0 0 -0.5529 -1.2737 -0.5723 H 0 0 -1.0737 -0.4121 0.8782 H 0 0 0.9951 0.9905 0.7982 H 0 0 1.4895 0.2052 -0.6898 H 0 0 1.5718 -2.0181 0.5287 H 0 0 4.3758 0.5678 1.8870 H 0 0 0.1891 -1.4548 2.3897 H 0 0 1.6530 -1.9742 2.8727 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 30 > 3.06563 > 3.17746 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.3171 1.8730 -0.8918 C 0 0 -1.5573 0.9425 -1.8244 C 0 0 -1.0594 -0.3340 -1.1427 C 0 0 -0.0012 -0.0741 -0.0660 C 0 0 0.5351 -1.3947 0.5081 C 0 0 1.6429 -1.2397 1.5636 C 0 0 1 0 0 0 2.9366 -0.7010 0.9809 C 0 0 3.8236 -0.3622 1.9524 O 0 0 3.2025 -0.6339 -0.2115 O 0 0 1.2167 -0.3706 2.6584 N 0 0 -1.6644 2.2860 -0.1173 H 0 0 -2.7321 2.7137 -1.4571 H 0 0 -3.1463 1.3504 -0.4045 H 0 0 -0.7130 1.4817 -2.2696 H 0 0 -2.2217 0.6583 -2.6492 H 0 0 -0.6338 -0.9887 -1.9133 H 0 0 -1.9089 -0.8721 -0.7046 H 0 0 -0.4392 0.5242 0.7398 H 0 0 0.8177 0.5112 -0.4982 H 0 0 0.9112 -2.0159 -0.3151 H 0 0 -0.3022 -1.9476 0.9546 H 0 0 1.8709 -2.2353 1.9637 H 0 0 4.6721 -0.0447 1.5760 H 0 0 0.3588 -0.7356 3.0702 H 0 0 1.9166 -0.3858 3.3995 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 31 > 3.28431 > 3.39614 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.0571 1.2475 -1.8750 C 0 0 -2.1487 0.4304 -0.9687 C 0 0 -0.6990 0.4682 -1.4533 C 0 0 0.2386 -0.4348 -0.6456 C 0 0 0.4252 0.0243 0.8061 C 0 0 1.4216 -0.8599 1.5687 C 0 0 1 0 0 0 2.8301 -0.7656 1.0241 C 0 0 3.2867 0.5106 0.9844 O 0 0 3.4946 -1.7309 0.6704 O 0 0 1.4836 -0.4697 2.9762 N 0 0 -3.0447 0.8578 -2.8979 H 0 0 -4.0884 1.2107 -1.5105 H 0 0 -2.7433 2.2959 -1.9022 H 0 0 -2.5062 -0.6054 -0.9414 H 0 0 -2.2216 0.8285 0.0488 H 0 0 -0.3266 1.4997 -1.4304 H 0 0 -0.6646 0.1442 -2.5010 H 0 0 1.2106 -0.4469 -1.1530 H 0 0 -0.1390 -1.4644 -0.6620 H 0 0 -0.5423 -0.0114 1.3212 H 0 0 0.7508 1.0722 0.8154 H 0 0 1.1010 -1.9066 1.5064 H 0 0 4.2022 0.5599 0.6357 H 0 0 0.5536 -0.5292 3.3893 H 0 0 2.0639 -1.1320 3.4903 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 32 > 3.28938 > 3.40121 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.6545 1.9443 -1.1138 C 0 0 -1.2069 0.6149 -1.7019 C 0 0 -0.1511 -0.1017 -0.8549 C 0 0 -0.6687 -0.5228 0.5213 C 0 0 0.2541 -1.4934 1.2765 C 0 0 1.6311 -0.9670 1.7132 C 0 0 1 0 0 0 2.6235 -0.8167 0.5770 C 0 0 2.7888 -1.9955 -0.0776 O 0 0 3.2417 0.1982 0.2878 O 0 0 1.5252 0.3138 2.4098 N 0 0 -2.3364 2.4500 -1.8050 H 0 0 -2.1853 1.8054 -0.1674 H 0 0 -0.7993 2.6044 -0.9381 H 0 0 -2.0789 -0.0348 -1.8403 H 0 0 -0.7871 0.7977 -2.6983 H 0 0 0.1827 -0.9897 -1.4049 H 0 0 0.7159 0.5575 -0.7456 H 0 0 -1.6375 -1.0230 0.3943 H 0 0 -0.8607 0.3615 1.1389 H 0 0 0.3760 -2.4013 0.6726 H 0 0 -0.2846 -1.8079 2.1811 H 0 0 2.0732 -1.6886 2.4120 H 0 0 3.4423 -1.9191 -0.8050 H 0 0 0.8875 0.2216 3.1997 H 0 0 2.4310 0.5664 2.8036 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 33 > 3.31234 > 3.42417 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.7163 1.9803 -0.8550 C 0 0 -1.0754 0.8404 -1.6316 C 0 0 -0.0328 0.0621 -0.8236 C 0 0 -0.6280 -0.6672 0.3818 C 0 0 0.3170 -1.6881 1.0365 C 0 0 1.5883 -1.1464 1.7105 C 0 0 1 0 0 0 2.6598 -0.6972 0.7364 C 0 0 3.0025 -1.7088 -0.1030 O 0 0 3.1959 0.4018 0.7091 O 0 0 1.2911 -0.0391 2.6173 N 0 0 -0.9570 2.6620 -0.4591 H 0 0 -2.3791 2.5549 -1.5101 H 0 0 -2.3174 1.6083 -0.0201 H 0 0 -0.5862 1.2556 -2.5208 H 0 0 -1.8557 0.1586 -1.9894 H 0 0 0.7461 0.7579 -0.4955 H 0 0 0.4422 -0.6667 -1.4912 H 0 0 -1.5238 -1.2115 0.0561 H 0 0 -0.9668 0.0569 1.1310 H 0 0 0.5846 -2.4457 0.2894 H 0 0 -0.2662 -2.2181 1.8022 H 0 0 2.0356 -1.9520 2.3068 H 0 0 3.7088 -1.4393 -0.7281 H 0 0 0.5981 -0.3357 3.3034 H 0 0 2.1278 0.2060 3.1458 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 34 > 3.31236 > 3.42419 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.9400 1.0378 -2.1039 C 0 0 -2.0869 0.3920 -1.0225 C 0 0 -0.7694 1.1439 -0.8296 C 0 0 0.0773 0.6047 0.3287 C 0 0 0.5761 -0.8298 0.0969 C 0 0 1.5873 -1.3369 1.1400 C 0 0 1 0 0 0 2.9288 -0.6336 1.0476 C 0 0 3.7370 -0.9558 2.0911 O 0 0 3.2905 0.0857 0.1263 O 0 0 1.0691 -1.1921 2.4986 N 0 0 -2.4167 1.0424 -3.0654 H 0 0 -3.8760 0.4845 -2.2289 H 0 0 -3.1891 2.0712 -1.8427 H 0 0 -1.8941 -0.6486 -1.3043 H 0 0 -2.6495 0.3776 -0.0820 H 0 0 -0.9863 2.2008 -0.6300 H 0 0 -0.1853 1.1125 -1.7574 H 0 0 -0.5092 0.6539 1.2537 H 0 0 0.9316 1.2781 0.4615 H 0 0 1.0279 -0.8959 -0.9011 H 0 0 -0.2844 -1.5105 0.0952 H 0 0 1.7767 -2.3985 0.9380 H 0 0 4.6162 -0.5275 2.0160 H 0 0 0.1774 -1.6795 2.5780 H 0 0 1.7012 -1.6472 3.1562 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 35 > 3.33542 > 3.44725 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.3632 1.1130 -2.6949 C 0 0 -1.5863 0.0957 -1.5871 C 0 0 -0.5512 0.2474 -0.4707 C 0 0 -0.7714 -0.7883 0.6322 C 0 0 0.0989 -0.5852 1.8809 C 0 0 1.5921 -0.8778 1.6747 C 0 0 1 0 0 0 2.3106 0.2700 0.9988 C 0 0 3.0567 -0.1753 -0.0443 O 0 0 2.2542 1.4439 1.3377 O 0 0 2.2505 -1.0360 2.9722 N 0 0 -2.1139 0.9876 -3.4815 H 0 0 -1.4412 2.1350 -2.3104 H 0 0 -0.3738 0.9903 -3.1468 H 0 0 -1.5327 -0.9144 -2.0097 H 0 0 -2.5959 0.2244 -1.1798 H 0 0 -0.6132 1.2576 -0.0489 H 0 0 0.4476 0.1299 -0.9019 H 0 0 -1.8212 -0.7449 0.9497 H 0 0 -0.6098 -1.7963 0.2309 H 0 0 -0.2927 -1.2680 2.6474 H 0 0 -0.0520 0.4307 2.2680 H 0 0 1.7160 -1.7990 1.0944 H 0 0 3.5332 0.5572 -0.4899 H 0 0 3.2211 -1.3150 2.8317 H 0 0 1.8114 -1.7976 3.4884 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 36 > 3.35631 > 3.46814 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.6053 1.6850 -1.7686 C 0 0 -1.6137 1.0462 -0.8265 C 0 0 -1.4984 -0.4780 -0.7472 C 0 0 -0.1421 -1.0192 -0.2835 C 0 0 0.2500 -0.5529 1.1238 C 0 0 1.5363 -1.2282 1.6184 C 0 0 1 0 0 0 2.7475 -0.8555 0.7918 C 0 0 2.9406 0.4855 0.7296 O 0 0 3.4823 -1.6686 0.2465 O 0 0 1.8240 -0.8397 2.9980 N 0 0 -0.6637 1.2404 -2.7670 H 0 0 -0.8062 2.7570 -1.8628 H 0 0 0.4177 1.5721 -1.3975 H 0 0 -2.6231 1.2964 -1.1752 H 0 0 -1.5147 1.4890 0.1706 H 0 0 -1.7186 -0.9011 -1.7355 H 0 0 -2.2797 -0.8507 -0.0731 H 0 0 0.6335 -0.7410 -1.0056 H 0 0 -0.1940 -2.1153 -0.2947 H 0 0 -0.5709 -0.7883 1.8137 H 0 0 0.3687 0.5372 1.1329 H 0 0 1.4165 -2.3172 1.5769 H 0 0 3.7304 0.7160 0.1956 H 0 0 1.0333 -1.0818 3.5939 H 0 0 2.6165 -1.3775 3.3475 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 37 > 3.60825 > 3.72008 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.8449 1.2844 -2.0194 C 0 0 -2.0555 0.6289 -0.8963 C 0 0 -0.7623 0.0009 -1.4174 C 0 0 0.0128 -0.7774 -0.3494 C 0 0 0.5722 0.1132 0.7672 C 0 0 1.3999 -0.6837 1.7840 C 0 0 1 0 0 0 2.6654 -1.2555 1.1818 C 0 0 3.4962 -0.2917 0.7125 O 0 0 2.9160 -2.4519 1.1189 O 0 0 1.7866 0.1703 2.9066 N 0 0 -3.1248 0.5513 -2.7827 H 0 0 -2.2601 2.0754 -2.4998 H 0 0 -3.7631 1.7318 -1.6259 H 0 0 -1.8330 1.3867 -0.1378 H 0 0 -2.6774 -0.1379 -0.4204 H 0 0 -1.0053 -0.6911 -2.2336 H 0 0 -0.1183 0.7786 -1.8456 H 0 0 0.8380 -1.2989 -0.8487 H 0 0 -0.6337 -1.5505 0.0833 H 0 0 -0.2598 0.5964 1.2936 H 0 0 1.1751 0.9145 0.3212 H 0 0 0.8018 -1.5148 2.1749 H 0 0 4.3116 -0.6718 0.3214 H 0 0 2.3660 0.9410 2.5760 H 0 0 2.3537 -0.3592 3.5675 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 38 > 3.70607 > 3.8179 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.7678 1.4163 -2.1193 C 0 0 -1.6351 0.3055 -1.5486 C 0 0 -1.7496 0.3390 -0.0227 C 0 0 -0.4295 0.2296 0.7498 C 0 0 0.3204 -1.0847 0.4853 C 0 0 1.6189 -1.2621 1.2919 C 0 0 1 0 0 0 2.7011 -0.2792 0.8843 C 0 0 3.7466 -0.2925 1.7516 O 0 0 2.6922 0.4024 -0.1318 O 0 0 1.3764 -1.1349 2.7273 N 0 0 0.2796 1.2974 -1.8270 H 0 0 -0.8095 1.4006 -3.2131 H 0 0 -1.1137 2.3982 -1.7814 H 0 0 -1.2535 -0.6654 -1.8824 H 0 0 -2.6433 0.4000 -1.9702 H 0 0 -2.4150 -0.4739 0.2937 H 0 0 -2.2443 1.2729 0.2729 H 0 0 -0.6681 0.3065 1.8174 H 0 0 0.2074 1.0890 0.5161 H 0 0 0.5632 -1.1588 -0.5813 H 0 0 -0.3514 -1.9234 0.7103 H 0 0 2.0123 -2.2647 1.0830 H 0 0 4.4605 0.3187 1.4703 H 0 0 0.6650 -1.8060 3.0145 H 0 0 2.2224 -1.3803 3.2403 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 39 > 3.85885 > 3.97068 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.1579 -0.4541 -2.2458 C 0 0 -1.6548 -0.2227 -0.8289 C 0 0 -0.8739 1.0885 -0.7228 C 0 0 -0.3822 1.3891 0.6977 C 0 0 1.0779 0.9983 0.9659 C 0 0 1.4024 -0.5013 0.9094 C 0 0 1 0 0 0 2.8831 -0.7521 1.1476 C 0 0 3.2087 -2.0664 1.0180 O 0 0 3.7124 0.1114 1.4029 O 0 0 0.6785 -1.2590 1.9265 N 0 0 -2.7182 -1.3927 -2.3004 H 0 0 -2.8215 0.3561 -2.5646 H 0 0 -1.3241 -0.5145 -2.9526 H 0 0 -2.5115 -0.2000 -0.1454 H 0 0 -1.0320 -1.0720 -0.5360 H 0 0 -1.5433 1.9033 -1.0285 H 0 0 -0.0361 1.0938 -1.4299 H 0 0 -0.4455 2.4757 0.8443 H 0 0 -1.0493 0.9486 1.4471 H 0 0 1.7177 1.5296 0.2482 H 0 0 1.3569 1.3933 1.9528 H 0 0 1.1757 -0.8873 -0.0899 H 0 0 2.4501 -2.6538 0.8120 H 0 0 -0.3245 -1.1890 1.7624 H 0 0 0.8396 -0.8467 2.8451 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 40 > 3.86523 > 3.97706 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.4861 1.1398 -2.3409 C 0 0 -1.2115 0.7170 -1.6261 C 0 0 -1.4115 0.6717 -0.1107 C 0 0 -0.1252 0.3688 0.6658 C 0 0 0.4109 -1.0489 0.4199 C 0 0 1.6446 -1.4170 1.2573 C 0 0 1 0 0 0 2.8325 -0.5547 0.8829 C 0 0 3.1440 0.3807 1.8116 O 0 0 3.4333 -0.6609 -0.1800 O 0 0 1.3802 -1.3343 2.6926 N 0 0 -2.8007 2.1394 -2.0245 H 0 0 -2.3240 1.1619 -3.4231 H 0 0 -3.3023 0.4403 -2.1336 H 0 0 -0.4095 1.4209 -1.8758 H 0 0 -0.9113 -0.2671 -2.0010 H 0 0 -2.1776 -0.0717 0.1409 H 0 0 -1.7925 1.6433 0.2280 H 0 0 -0.3415 0.4997 1.7326 H 0 0 0.6378 1.1110 0.4037 H 0 0 0.6681 -1.1596 -0.6403 H 0 0 -0.3878 -1.7735 0.6253 H 0 0 1.9285 -2.4533 1.0370 H 0 0 3.9013 0.9371 1.5303 H 0 0 0.5940 -1.9376 2.9308 H 0 0 2.1823 -1.6929 3.2094 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 41 > 3.90995 > 4.02178 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.7360 -0.0335 -2.1532 C 0 0 -2.4660 1.0934 -1.1681 C 0 0 -0.9885 1.2413 -0.7987 C 0 0 -0.4325 0.0408 -0.0277 C 0 0 1.0171 0.2886 0.4076 C 0 0 1.6559 -0.9236 1.1037 C 0 0 1 0 0 0 3.1461 -0.7680 1.3319 C 0 0 3.5264 0.5235 1.4814 O 0 0 3.9234 -1.7098 1.4287 O 0 0 1.0654 -1.1871 2.4124 N 0 0 -2.5257 -1.0118 -1.7113 H 0 0 -3.7890 -0.0256 -2.4529 H 0 0 -2.1265 0.0782 -3.0553 H 0 0 -3.0636 0.9373 -0.2625 H 0 0 -2.8078 2.0349 -1.6145 H 0 0 -0.8779 2.1437 -0.1847 H 0 0 -0.3972 1.4037 -1.7081 H 0 0 -0.4692 -0.8564 -0.6556 H 0 0 -1.0627 -0.1463 0.8488 H 0 0 1.0500 1.1668 1.0661 H 0 0 1.6149 0.5458 -0.4770 H 0 0 1.5259 -1.8006 0.4576 H 0 0 4.4882 0.6033 1.6568 H 0 0 0.0665 -1.3611 2.3148 H 0 0 1.4599 -2.0435 2.8009 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 42 > 3.91414 > 4.02597 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.4986 1.0867 -2.5932 C 0 0 -1.5103 0.2824 -1.7622 C 0 0 -1.6675 0.5778 -0.2700 C 0 0 -0.7802 -0.2962 0.6229 C 0 0 0.7170 -0.0125 0.4557 C 0 0 1.5979 -0.8721 1.3747 C 0 0 1 0 0 0 3.0576 -0.7365 1.0013 C 0 0 3.4942 0.5454 1.0791 O 0 0 3.7726 -1.6739 0.6723 O 0 0 1.4745 -0.5092 2.7836 N 0 0 -2.3485 2.1615 -2.4493 H 0 0 -2.3679 0.8646 -3.6570 H 0 0 -3.5304 0.8437 -2.3201 H 0 0 -0.4958 0.5257 -2.0949 H 0 0 -1.6690 -0.7857 -1.9500 H 0 0 -2.7124 0.4076 0.0185 H 0 0 -1.4557 1.6364 -0.0764 H 0 0 -0.9816 -1.3543 0.4166 H 0 0 -1.0750 -0.1146 1.6627 H 0 0 0.9067 1.0538 0.6364 H 0 0 1.0132 -0.2029 -0.5829 H 0 0 1.3252 -1.9274 1.2532 H 0 0 4.4420 0.6232 0.8388 H 0 0 0.5114 -0.6327 3.0914 H 0 0 2.0325 -1.1461 3.3517 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 43 > 4.05271 > 4.16454 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0335 -0.3583 -2.2394 C 0 0 -1.4439 0.9344 -1.6965 C 0 0 -0.3334 0.7124 -0.6655 C 0 0 -0.8251 0.0234 0.6087 C 0 0 0.1788 0.0477 1.7713 C 0 0 1.4128 -0.8432 1.5685 C 0 0 1 0 0 0 2.4401 -0.1979 0.6639 C 0 0 2.8285 -1.0555 -0.3140 O 0 0 2.8851 0.9348 0.7866 O 0 0 2.0947 -1.0447 2.8478 N 0 0 -2.5611 -0.9164 -1.4604 H 0 0 -2.7535 -0.1378 -3.0342 H 0 0 -1.2528 -1.0010 -2.6582 H 0 0 -1.0304 1.5085 -2.5343 H 0 0 -2.2430 1.5442 -1.2592 H 0 0 0.4626 0.1223 -1.1304 H 0 0 0.0946 1.6889 -0.4087 H 0 0 -1.1005 -1.0154 0.3931 H 0 0 -1.7393 0.5261 0.9494 H 0 0 0.4733 1.0849 1.9768 H 0 0 -0.3657 -0.2995 2.6603 H 0 0 1.1096 -1.8165 1.1667 H 0 0 3.4993 -0.6529 -0.9057 H 0 0 1.4543 -1.4766 3.5131 H 0 0 2.8615 -1.7057 2.7264 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 44 > 4.06994 > 4.18177 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.1863 -0.8438 -1.8906 C 0 0 -1.8013 -0.0117 -0.7758 C 0 0 -1.1632 1.3688 -0.6255 C 0 0 0.3168 1.3916 -0.2242 C 0 0 0.6015 0.8641 1.1913 C 0 0 1.0536 -0.6041 1.2367 C 0 0 1 0 0 0 2.4307 -0.8130 0.6294 C 0 0 2.6925 -2.1272 0.3980 O 0 0 3.2319 0.0764 0.3743 O 0 0 1.1482 -1.0615 2.6229 N 0 0 -1.7301 -1.7879 -1.9977 H 0 0 -1.2374 -0.3145 -2.8475 H 0 0 -0.1394 -1.0849 -1.6874 H 0 0 -1.7578 -0.5605 0.1703 H 0 0 -2.8664 0.1262 -0.9995 H 0 0 -1.2695 1.9091 -1.5749 H 0 0 -1.7392 1.9398 0.1136 H 0 0 0.9276 0.8808 -0.9755 H 0 0 0.6309 2.4436 -0.2498 H 0 0 1.3885 1.4914 1.6322 H 0 0 -0.2870 1.0067 1.8197 H 0 0 0.3403 -1.2320 0.6971 H 0 0 1.9740 -2.7418 0.6600 H 0 0 0.2350 -0.9814 3.0693 H 0 0 1.7678 -0.4452 3.1488 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 45 > 4.15582 > 4.26765 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.8771 0.4451 -2.5337 C 0 0 -1.0565 0.9011 -1.3369 C 0 0 -1.4535 0.1451 -0.0687 C 0 0 -0.7329 0.6429 1.1877 C 0 0 0.7983 0.5537 1.1587 C 0 0 1.3748 -0.8425 0.8893 C 0 0 1 0 0 0 2.8848 -0.7685 0.8214 C 0 0 3.4555 -0.5887 2.0386 O 0 0 3.5258 -0.8247 -0.2202 O 0 0 1.0125 -1.8111 1.9211 N 0 0 -2.9444 0.6239 -2.3691 H 0 0 -1.5755 0.9943 -3.4312 H 0 0 -1.7323 -0.6231 -2.7241 H 0 0 -1.2022 1.9775 -1.1903 H 0 0 0.0041 0.7422 -1.5593 H 0 0 -1.2773 -0.9281 -0.2039 H 0 0 -2.5329 0.2597 0.0929 H 0 0 -1.1136 0.0854 2.0519 H 0 0 -1.0108 1.6903 1.3613 H 0 0 1.1752 0.9285 2.1203 H 0 0 1.1868 1.2539 0.4081 H 0 0 1.0282 -1.2196 -0.0791 H 0 0 4.4322 -0.5229 1.9775 H 0 0 -0.0004 -1.9167 1.9548 H 0 0 1.3811 -2.7289 1.6732 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 46 > 4.20662 > 4.31845 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.4066 0.1900 -2.0636 C 0 0 -0.9224 0.5136 -1.9905 C 0 0 -0.4005 0.6836 -0.5613 C 0 0 -0.4726 -0.6041 0.2653 C 0 0 0.1456 -0.4620 1.6647 C 0 0 1.6231 -0.8697 1.7418 C 0 0 1 0 0 0 2.5226 0.1055 1.0167 C 0 0 2.9082 -0.4004 -0.1831 O 0 0 2.8535 1.2112 1.4214 O 0 0 2.0595 -0.8740 3.1399 N 0 0 -2.6239 -0.7952 -1.6407 H 0 0 -2.9990 0.9371 -1.5261 H 0 0 -2.7379 0.1819 -3.1071 H 0 0 -0.3524 -0.2691 -2.5045 H 0 0 -0.7430 1.4467 -2.5379 H 0 0 -0.9688 1.4749 -0.0570 H 0 0 0.6335 1.0351 -0.6234 H 0 0 -1.5286 -0.8686 0.3975 H 0 0 -0.0064 -1.4354 -0.2762 H 0 0 0.0010 0.5603 2.0373 H 0 0 -0.4232 -1.1199 2.3364 H 0 0 1.7659 -1.8786 1.3380 H 0 0 3.4810 0.2258 -0.6750 H 0 0 1.4824 -1.5202 3.6770 H 0 0 3.0129 -1.2306 3.1996 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 47 > 4.44413 > 4.55596 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.9610 1.6809 -1.9696 C 0 0 -1.9329 1.0619 -0.9754 C 0 0 -1.7321 -0.4449 -0.7890 C 0 0 -0.8676 -0.8335 0.4167 C 0 0 0.5879 -0.3697 0.3190 C 0 0 1.4952 -0.9873 1.3937 C 0 0 1 0 0 0 2.9326 -0.5651 1.1601 C 0 0 3.4550 -1.2318 0.0972 O 0 0 3.5621 0.2560 1.8116 O 0 0 1.1188 -0.5497 2.7376 N 0 0 -1.0524 1.2056 -2.9517 H 0 0 -1.1789 2.7468 -2.0921 H 0 0 0.0769 1.5886 -1.6421 H 0 0 -2.9464 1.2293 -1.3610 H 0 0 -1.8733 1.5856 -0.0148 H 0 0 -1.3317 -0.9003 -1.7025 H 0 0 -2.7201 -0.8964 -0.6297 H 0 0 -0.8890 -1.9268 0.5068 H 0 0 -1.3289 -0.4340 1.3275 H 0 0 0.6338 0.7240 0.3924 H 0 0 0.9778 -0.6298 -0.6734 H 0 0 1.4497 -2.0821 1.3609 H 0 0 4.3852 -0.9715 -0.0739 H 0 0 0.1728 -0.8621 2.9508 H 0 0 1.7225 -1.0005 3.4248 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 48 > 4.76708 > 4.87891 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.0686 2.0109 -1.0962 C 0 0 -2.0529 0.8574 -1.1804 C 0 0 -1.4104 -0.5315 -1.1176 C 0 0 -0.7002 -0.8491 0.2042 C 0 0 0.8104 -0.5867 0.1496 C 0 0 1.5419 -0.9839 1.4401 C 0 0 1 0 0 0 3.0396 -0.8466 1.2469 C 0 0 3.5136 -1.8657 0.4828 O 0 0 3.7499 0.0420 1.6949 O 0 0 1.1620 -0.1272 2.5629 N 0 0 -0.2704 1.9049 -1.8373 H 0 0 -1.5840 2.9579 -1.2871 H 0 0 -0.6200 2.0786 -0.1011 H 0 0 -2.6015 0.9378 -2.1268 H 0 0 -2.7956 0.9576 -0.3801 H 0 0 -0.7326 -0.6712 -1.9680 H 0 0 -2.2189 -1.2627 -1.2476 H 0 0 -0.8464 -1.9151 0.4208 H 0 0 -1.1706 -0.2957 1.0238 H 0 0 1.0111 0.4666 -0.0766 H 0 0 1.2321 -1.1548 -0.6900 H 0 0 1.3245 -2.0243 1.7087 H 0 0 4.4817 -1.7946 0.3417 H 0 0 0.1685 -0.2343 2.7608 H 0 0 1.6479 -0.4334 3.4055 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 49 > 4.77208 > 4.88391 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.3997 1.3645 -2.0823 C 0 0 -1.0835 -0.0411 -1.5956 C 0 0 -1.4735 -0.2833 -0.1356 C 0 0 -0.7779 0.6145 0.8925 C 0 0 0.7554 0.5818 0.8740 C 0 0 1.3890 -0.8023 1.0680 C 0 0 1 0 0 0 2.8940 -0.6982 0.9489 C 0 0 3.4633 -0.0954 2.0223 O 0 0 3.5311 -1.0800 -0.0244 O 0 0 1.0754 -1.3894 2.3685 N 0 0 -0.7929 2.1141 -1.5659 H 0 0 -1.1879 1.4475 -3.1532 H 0 0 -2.4558 1.6060 -1.9264 H 0 0 -0.0191 -0.2503 -1.7477 H 0 0 -1.6311 -0.7566 -2.2209 H 0 0 -1.2807 -1.3346 0.1089 H 0 0 -2.5575 -0.1465 -0.0322 H 0 0 -1.1352 0.3373 1.8918 H 0 0 -1.1025 1.6517 0.7444 H 0 0 1.1161 1.2642 1.6559 H 0 0 1.1154 1.0128 -0.0690 H 0 0 1.0520 -1.4910 0.2855 H 0 0 4.4361 -0.0176 1.9234 H 0 0 0.0682 -1.5158 2.4562 H 0 0 1.4803 -2.3232 2.4288 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 50 > 4.7741 > 4.88593 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.0201 0.1455 -2.4304 C 0 0 -2.1425 0.5019 -1.4712 C 0 0 -1.6718 1.0380 -0.1157 C 0 0 -0.8830 0.0301 0.7291 C 0 0 0.6358 0.2039 0.5998 C 0 0 1.4357 -0.8853 1.3291 C 0 0 1 0 0 0 2.9156 -0.7137 1.0477 C 0 0 3.2082 -1.1243 -0.2145 O 0 0 3.7535 -0.2695 1.8194 O 0 0 1.2513 -0.8180 2.7782 N 0 0 -0.4549 -0.7218 -2.0772 H 0 0 -0.3313 0.9857 -2.5622 H 0 0 -1.4328 -0.1102 -3.4118 H 0 0 -2.7803 -0.3770 -1.3195 H 0 0 -2.7718 1.2667 -1.9424 H 0 0 -2.5725 1.3159 0.4471 H 0 0 -1.0992 1.9629 -0.2535 H 0 0 -1.1754 -0.9953 0.4749 H 0 0 -1.1613 0.1862 1.7784 H 0 0 0.9189 0.2048 -0.4581 H 0 0 0.9214 1.1938 0.9814 H 0 0 1.1355 -1.8831 0.9880 H 0 0 4.1618 -1.0194 -0.4192 H 0 0 1.7765 -1.5696 3.2244 H 0 0 0.2738 -0.9861 3.0111 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 51 > 4.80884 > 4.92067 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.7053 -0.9102 -2.2069 C 0 0 -0.5686 -0.2492 -1.4413 C 0 0 -1.0926 0.5546 -0.2507 C 0 0 0.0044 1.3112 0.5086 C 0 0 0.4949 0.6141 1.7860 C 0 0 1.3395 -0.6449 1.5697 C 0 0 1 0 0 0 2.6884 -0.2987 0.9731 C 0 0 2.6847 -0.4858 -0.3708 O 0 0 3.6586 0.1181 1.5908 O 0 0 1.6079 -1.2787 2.8639 N 0 0 -2.4038 -0.1626 -2.5962 H 0 0 -1.3106 -1.4793 -3.0544 H 0 0 -2.2617 -1.5998 -1.5641 H 0 0 -0.0165 0.4099 -2.1213 H 0 0 0.1245 -1.0260 -1.1095 H 0 0 -1.6556 -0.0956 0.4292 H 0 0 -1.8073 1.2945 -0.6343 H 0 0 -0.4248 2.2713 0.8255 H 0 0 0.8427 1.5624 -0.1502 H 0 0 -0.3794 0.3738 2.4056 H 0 0 1.0810 1.3473 2.3576 H 0 0 0.8238 -1.3783 0.9448 H 0 0 3.5478 -0.2521 -0.7739 H 0 0 0.7265 -1.5281 3.3113 H 0 0 2.1083 -2.1549 2.7176 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 52 > 4.94094 > 5.05277 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.5501 -0.5233 -1.7759 C 0 0 -1.1047 -0.2535 -1.3847 C 0 0 -0.9754 1.0503 -0.5962 C 0 0 0.4729 1.4142 -0.2468 C 0 0 0.8977 1.0458 1.1823 C 0 0 1.0820 -0.4502 1.4526 C 0 0 1 0 0 0 2.2875 -0.9921 0.7120 C 0 0 1.9122 -1.6040 -0.4394 O 0 0 3.4532 -0.8857 1.0676 O 0 0 1.3435 -0.6582 2.8797 N 0 0 -2.9444 0.2822 -2.4038 H 0 0 -3.1861 -0.6116 -0.8893 H 0 0 -2.6215 -1.4587 -2.3399 H 0 0 -0.7401 -1.0994 -0.7971 H 0 0 -0.4931 -0.2013 -2.2930 H 0 0 -1.5935 1.0108 0.3084 H 0 0 -1.3850 1.8588 -1.2160 H 0 0 1.1737 1.0073 -0.9838 H 0 0 0.5593 2.5066 -0.3233 H 0 0 1.8417 1.5684 1.3907 H 0 0 0.1590 1.4619 1.8804 H 0 0 0.1878 -1.0231 1.1948 H 0 0 2.6838 -1.9484 -0.9375 H 0 0 0.5591 -0.3040 3.4259 H 0 0 1.3954 -1.6576 3.0752 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 53 > 4.94102 > 5.05285 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.6152 -0.5180 -2.3309 C 0 0 -1.1060 0.8053 -1.7805 C 0 0 -0.0867 0.6432 -0.6489 C 0 0 -0.6752 -0.0158 0.5998 C 0 0 0.2228 0.0650 1.8438 C 0 0 1.4878 -0.8038 1.7750 C 0 0 1 0 0 0 2.5850 -0.2362 0.9006 C 0 0 2.8408 1.0684 1.1657 O 0 0 3.2045 -0.8881 0.0697 O 0 0 2.0743 -0.9485 3.1084 N 0 0 -2.1965 -1.0657 -1.5834 H 0 0 -2.2669 -0.3405 -3.1925 H 0 0 -0.7858 -1.1527 -2.6586 H 0 0 -1.9545 1.4074 -1.4355 H 0 0 -0.6327 1.3640 -2.5968 H 0 0 0.2959 1.6374 -0.3887 H 0 0 0.7599 0.0576 -1.0215 H 0 0 -0.9118 -1.0664 0.3952 H 0 0 -1.6248 0.4776 0.8435 H 0 0 -0.3891 -0.2737 2.6913 H 0 0 0.4692 1.1143 2.0480 H 0 0 1.2261 -1.7981 1.3947 H 0 0 3.5650 1.4197 0.6052 H 0 0 1.3859 -1.3502 3.7438 H 0 0 2.8459 -1.6142 3.0728 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 54 > 5.11629 > 5.22812 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.7682 0.0289 -2.3825 C 0 0 -1.3165 1.2005 -1.5242 C 0 0 -0.2516 0.8234 -0.4900 C 0 0 -0.7610 -0.1602 0.5651 C 0 0 0.1766 -0.3418 1.7685 C 0 0 1.4716 -1.1074 1.4581 C 0 0 1 0 0 0 2.5105 -0.2968 0.7139 C 0 0 2.7227 0.9192 1.2744 O 0 0 3.1236 -0.7029 -0.2649 O 0 0 2.1148 -1.5371 2.7009 N 0 0 -2.4589 0.3757 -3.1578 H 0 0 -2.2904 -0.7260 -1.7875 H 0 0 -0.9159 -0.4478 -2.8768 H 0 0 -2.1856 1.6412 -1.0219 H 0 0 -0.9039 1.9757 -2.1810 H 0 0 0.6118 0.4019 -1.0145 H 0 0 0.0858 1.7426 0.0037 H 0 0 -1.7240 0.2024 0.9467 H 0 0 -0.9533 -1.1377 0.1081 H 0 0 -0.3906 -0.9056 2.5221 H 0 0 0.3882 0.6365 2.2176 H 0 0 1.2350 -1.9941 0.8585 H 0 0 3.4094 1.4280 0.7931 H 0 0 2.9102 -2.1376 2.4853 H 0 0 1.4681 -2.1109 3.2410 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 55 > 5.11653 > 5.22836 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.7113 1.1310 -2.5685 C 0 0 -0.7212 1.1171 -1.0475 C 0 0 -1.0368 -0.2774 -0.5062 C 0 0 -1.1285 -0.3338 1.0200 C 0 0 0.1457 0.0095 1.8060 C 0 0 1.2681 -1.0318 1.6853 C 0 0 1 0 0 0 2.0532 -0.9422 0.3939 C 0 0 2.5913 0.2870 0.1986 O 0 0 2.2108 -1.8773 -0.3802 O 0 0 2.2295 -0.8561 2.7761 N 0 0 0.0481 0.4473 -2.9612 H 0 0 -1.6846 0.8326 -2.9707 H 0 0 -0.4858 2.1368 -2.9367 H 0 0 -1.4685 1.8332 -0.6866 H 0 0 0.2545 1.4590 -0.6896 H 0 0 -2.0050 -0.5990 -0.9116 H 0 0 -0.3041 -1.0021 -0.8730 H 0 0 -1.9207 0.3546 1.3419 H 0 0 -1.4640 -1.3370 1.3115 H 0 0 0.4986 1.0115 1.5367 H 0 0 -0.1537 0.0729 2.8618 H 0 0 0.8459 -2.0401 1.7618 H 0 0 3.1043 0.3321 -0.6362 H 0 0 2.9815 -1.5389 2.6914 H 0 0 2.6615 0.0652 2.7161 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 56 > 5.50734 > 5.61917 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.7777 -0.0477 -2.4759 C 0 0 -1.2103 -0.5935 -1.1229 C 0 0 -1.4066 0.4907 -0.0604 C 0 0 -0.1393 1.2402 0.3715 C 0 0 0.5073 0.7112 1.6608 C 0 0 1.2090 -0.6446 1.5403 C 0 0 1 0 0 0 2.4516 -0.5389 0.6804 C 0 0 2.2048 -0.9746 -0.5806 O 0 0 3.5357 -0.1014 1.0405 O 0 0 1.6577 -1.0803 2.8659 N 0 0 -1.4764 0.7152 -2.8336 H 0 0 0.2226 0.3917 -2.4357 H 0 0 -0.7538 -0.8554 -3.2147 H 0 0 -0.4940 -1.3473 -0.7876 H 0 0 -2.1661 -1.1150 -1.2570 H 0 0 -2.1180 1.2249 -0.4610 H 0 0 -1.8940 0.0469 0.8161 H 0 0 -0.4360 2.2772 0.5795 H 0 0 0.5973 1.3008 -0.4344 H 0 0 -0.2640 0.6631 2.4411 H 0 0 1.2338 1.4640 1.9975 H 0 0 0.5393 -1.4147 1.1494 H 0 0 2.9967 -0.8984 -1.1544 H 0 0 2.0607 -2.0146 2.8000 H 0 0 0.8547 -1.1624 3.4884 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 57 > 5.8445 > 5.95633 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.1335 1.3783 -2.0696 C 0 0 -1.9183 0.6546 -0.9862 C 0 0 -1.0374 0.1013 0.1381 C 0 0 -0.0731 -0.9878 -0.3356 C 0 0 0.6107 -1.7750 0.7936 C 0 0 1.6200 -1.0231 1.6732 C 0 0 1 0 0 0 2.7158 -0.3937 0.8396 C 0 0 2.5692 0.9419 0.6673 O 0 0 3.6236 -1.0354 0.3240 O 0 0 0.9966 -0.0235 2.5359 N 0 0 -0.4795 0.6928 -2.6165 H 0 0 -1.8203 1.8291 -2.7931 H 0 0 -0.5189 2.1772 -1.6426 H 0 0 -2.5012 -0.1564 -1.4380 H 0 0 -2.6387 1.3565 -0.5493 H 0 0 -1.6928 -0.3078 0.9164 H 0 0 -0.4813 0.9317 0.5852 H 0 0 0.6867 -0.5572 -0.9970 H 0 0 -0.6339 -1.7097 -0.9434 H 0 0 1.1401 -2.6147 0.3229 H 0 0 -0.1597 -2.2291 1.4307 H 0 0 2.1103 -1.7472 2.3359 H 0 0 3.2765 1.3170 0.1006 H 0 0 0.2791 -0.4650 3.1094 H 0 0 1.6890 0.3522 3.1827 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 58 > 5.9354 > 6.04723 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.9788 -0.2388 -2.1936 C 0 0 -0.7216 0.1844 -1.4490 C 0 0 -1.0633 0.9235 -0.1540 C 0 0 0.1748 1.4053 0.6111 C 0 0 0.5955 0.5037 1.7812 C 0 0 1.0956 -0.8906 1.3861 C 0 0 1 0 0 0 2.3265 -0.8676 0.5059 C 0 0 3.2720 -0.0065 0.9559 O 0 0 2.4775 -1.5766 -0.4806 O 0 0 1.4543 -1.6571 2.5795 N 0 0 -2.5895 0.6300 -2.4592 H 0 0 -1.7137 -0.7625 -3.1175 H 0 0 -2.5871 -0.9137 -1.5831 H 0 0 -0.1231 0.8331 -2.0993 H 0 0 -0.1212 -0.7050 -1.2416 H 0 0 -1.6629 1.8043 -0.4181 H 0 0 -1.6957 0.2990 0.4878 H 0 0 1.0164 1.5750 -0.0700 H 0 0 -0.0657 2.3860 1.0427 H 0 0 -0.2577 0.4028 2.4656 H 0 0 1.3731 1.0333 2.3479 H 0 0 0.3022 -1.4285 0.8577 H 0 0 4.0729 -0.0154 0.3897 H 0 0 0.6511 -1.7128 3.2046 H 0 0 1.6745 -2.6174 2.3166 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 59 > 6.05446 > 6.16629 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.5383 1.8192 -1.9757 C 0 0 -0.6017 0.4175 -1.3886 C 0 0 -0.7767 0.4575 0.1298 C 0 0 -0.8842 -0.9311 0.7626 C 0 0 0.3655 -1.8234 0.6834 C 0 0 1.6237 -1.3603 1.4382 C 0 0 1 0 0 0 2.3857 -0.2726 0.7056 C 0 0 2.6996 0.7919 1.4824 O 0 0 2.7148 -0.3492 -0.4722 O 0 0 1.3266 -0.9700 2.8157 N 0 0 0.3082 2.3782 -1.5642 H 0 0 -1.4558 2.3767 -1.7620 H 0 0 -0.4165 1.7695 -3.0623 H 0 0 -1.4392 -0.1242 -1.8435 H 0 0 0.3129 -0.1178 -1.6598 H 0 0 -1.7013 1.0033 0.3586 H 0 0 0.0324 1.0298 0.5933 H 0 0 -1.1836 -0.8158 1.8112 H 0 0 -1.7118 -1.4674 0.2800 H 0 0 0.6123 -2.0090 -0.3687 H 0 0 0.0785 -2.8017 1.0938 H 0 0 2.3163 -2.2099 1.4917 H 0 0 3.2001 1.4726 0.9840 H 0 0 2.1937 -0.7417 3.3007 H 0 0 0.7661 -0.1190 2.8231 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 60 > 6.05541 > 6.16724 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 2.2198 0.5768 -1.6920 C 0 0 2.0192 0.4211 -0.1916 C 0 0 1.5367 -0.9718 0.2231 C 0 0 0.1466 -1.3765 -0.2823 C 0 0 -1.0039 -1.1062 0.6992 C 0 0 -1.3038 0.3710 0.9743 C 0 0 1 0 0 0 -1.6767 1.1511 -0.2673 C 0 0 -2.6259 0.5264 -1.0071 O 0 0 -1.2044 2.2416 -0.5608 O 0 0 -2.4296 0.4962 1.9006 N 0 0 1.2711 0.5334 -2.2338 H 0 0 2.8800 -0.2032 -2.0843 H 0 0 2.6780 1.5472 -1.9092 H 0 0 1.3374 1.1969 0.1645 H 0 0 2.9813 0.6072 0.3015 H 0 0 1.5726 -1.0529 1.3161 H 0 0 2.2631 -1.7017 -0.1578 H 0 0 0.1654 -2.4629 -0.4436 H 0 0 -0.0738 -0.9383 -1.2598 H 0 0 -1.9012 -1.5991 0.3007 H 0 0 -0.7800 -1.6137 1.6472 H 0 0 -0.4313 0.8444 1.4342 H 0 0 -2.8725 1.0484 -1.8001 H 0 0 -2.5476 1.4734 2.1665 H 0 0 -2.2218 -0.0079 2.7618 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 61 > 6.9757 > 7.08753 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.4678 -0.1631 -2.2123 C 0 0 -1.5617 -0.2245 -1.1562 C 0 0 -1.6065 1.0128 -0.2577 C 0 0 -0.8684 0.8846 1.0813 C 0 0 0.6599 0.8051 0.9819 C 0 0 1.2267 -0.6230 1.0471 C 0 0 1 0 0 0 2.7220 -0.6293 0.7827 C 0 0 3.1837 -1.8722 0.4823 O 0 0 3.4501 0.3533 0.8346 O 0 0 1.0153 -1.2152 2.3657 N 0 0 -0.5035 -1.0584 -2.8412 H 0 0 -0.6030 0.7077 -2.8621 H 0 0 0.5292 -0.1046 -1.7711 H 0 0 -1.4674 -1.1385 -0.5603 H 0 0 -2.5199 -0.2992 -1.6858 H 0 0 -1.2539 1.8993 -0.7984 H 0 0 -2.6603 1.2058 -0.0166 H 0 0 -1.1125 1.7850 1.6607 H 0 0 -1.2771 0.0425 1.6512 H 0 0 1.0845 1.3853 1.8139 H 0 0 1.0053 1.3142 0.0738 H 0 0 0.7437 -1.2401 0.2844 H 0 0 2.5018 -2.5774 0.4768 H 0 0 1.4837 -0.6594 3.0801 H 0 0 1.4262 -2.1467 2.4032 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 62 > 7.0416 > 7.15343 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.9053 -0.1514 -2.1698 C 0 0 -1.0955 1.2198 -1.5448 C 0 0 -1.2231 1.2089 -0.0183 C 0 0 0.0272 0.7152 0.7207 C 0 0 -0.0691 -0.7633 1.1258 C 0 0 1.2008 -1.3388 1.7702 C 0 0 1 0 0 0 2.3396 -1.4021 0.7729 C 0 0 3.2956 -0.4642 0.9759 O 0 0 2.3747 -2.1954 -0.1605 O 0 0 1.6139 -0.6234 2.9762 N 0 0 -0.9425 -0.0743 -3.2613 H 0 0 -1.6925 -0.8424 -1.8530 H 0 0 0.0663 -0.5786 -1.9050 H 0 0 -2.0053 1.6686 -1.9618 H 0 0 -0.2633 1.8696 -1.8407 H 0 0 -1.4116 2.2444 0.2936 H 0 0 -2.1064 0.6329 0.2821 H 0 0 0.9214 0.9011 0.1159 H 0 0 0.1338 1.3152 1.6326 H 0 0 -0.3207 -1.3713 0.2501 H 0 0 -0.9054 -0.8800 1.8277 H 0 0 1.0045 -2.3748 2.0720 H 0 0 4.0058 -0.5146 0.3012 H 0 0 0.8275 -0.5624 3.6219 H 0 0 1.8617 0.3375 2.7442 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 63 > 7.10854 > 7.22037 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.2698 -0.8101 -1.8093 C 0 0 -0.7062 0.5842 -1.5829 C 0 0 -1.2228 1.2483 -0.3073 C 0 0 -0.8566 0.5602 1.0135 C 0 0 0.6421 0.5814 1.3469 C 0 0 1.4206 -0.6787 0.9428 C 0 0 1 0 0 0 2.9069 -0.4423 1.0999 C 0 0 3.2794 -0.3155 2.3980 O 0 0 3.6884 -0.3478 0.1624 O 0 0 1.0658 -1.8426 1.7528 N 0 0 -2.3642 -0.7912 -1.8282 H 0 0 -0.9225 -1.2037 -2.7700 H 0 0 -0.9520 -1.5081 -1.0302 H 0 0 -0.9928 1.2120 -2.4357 H 0 0 0.3878 0.5522 -1.5836 H 0 0 -2.3166 1.3163 -0.3663 H 0 0 -0.8566 2.2824 -0.2809 H 0 0 -1.2673 -0.4532 1.0468 H 0 0 -1.3745 1.1155 1.8071 H 0 0 0.7427 0.7176 2.4331 H 0 0 1.1100 1.4691 0.9018 H 0 0 1.2432 -0.9236 -0.1078 H 0 0 4.2420 -0.1493 2.4867 H 0 0 0.0764 -2.0567 1.6408 H 0 0 1.5696 -2.6616 1.4138 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 64 > 7.46604 > 7.57787 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.7963 -0.3542 -2.1326 C 0 0 -1.2007 0.8999 -1.3790 C 0 0 -0.4921 1.0961 -0.0352 C 0 0 -0.8293 0.0527 1.0335 C 0 0 0.0798 -1.1856 1.1110 C 0 0 1.5349 -0.9876 1.5743 C 0 0 1 0 0 0 2.4574 -0.4265 0.5110 C 0 0 2.4973 -1.2470 -0.5709 O 0 0 3.1160 0.6007 0.5943 O 0 0 1.6534 -0.1600 2.7732 N 0 0 -1.1706 -1.2539 -1.6373 H 0 0 0.2910 -0.4266 -2.2280 H 0 0 -1.2228 -0.3383 -3.1410 H 0 0 -0.9767 1.7682 -2.0108 H 0 0 -2.2869 0.8977 -1.2292 H 0 0 0.5842 1.1872 -0.1918 H 0 0 -0.8181 2.0721 0.3487 H 0 0 -1.8624 -0.2879 0.8866 H 0 0 -0.8287 0.5479 2.0121 H 0 0 0.0688 -1.7118 0.1520 H 0 0 -0.3944 -1.8724 1.8264 H 0 0 1.9472 -1.9720 1.8312 H 0 0 3.1005 -0.9052 -1.2649 H 0 0 1.3437 0.7902 2.5736 H 0 0 1.0281 -0.5148 3.4958 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 65 > 7.46924 > 7.58107 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.8528 -0.5378 -1.9124 C 0 0 -0.4219 -0.1451 -1.5708 C 0 0 -0.3386 1.0754 -0.6502 C 0 0 -0.7557 0.8015 0.7981 C 0 0 0.3988 0.6267 1.7985 C 0 0 1.2308 -0.6512 1.6145 C 0 0 1 0 0 0 2.3204 -0.4926 0.5737 C 0 0 2.5140 -1.6560 -0.0999 O 0 0 2.9780 0.5189 0.3742 O 0 0 1.9370 -0.9638 2.8580 N 0 0 -2.3880 0.2960 -2.3777 H 0 0 -1.8534 -1.3743 -2.6187 H 0 0 -2.4094 -0.8512 -1.0248 H 0 0 0.1012 0.0890 -2.5057 H 0 0 0.0888 -1.0038 -1.1269 H 0 0 -0.9920 1.8566 -1.0600 H 0 0 0.6743 1.4908 -0.6811 H 0 0 -1.4308 -0.0581 0.8663 H 0 0 -1.3374 1.6678 1.1405 H 0 0 -0.0635 0.6096 2.7954 H 0 0 1.0365 1.5196 1.7770 H 0 0 0.5733 -1.4861 1.3475 H 0 0 3.2294 -1.5758 -0.7662 H 0 0 1.2630 -1.0889 3.6126 H 0 0 2.4191 -1.8572 2.7622 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 66 > 7.80714 > 7.91897 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.2448 -0.6220 -0.3365 C 0 0 -1.2375 -0.3129 -1.4343 C 0 0 -0.6607 1.1005 -1.3418 C 0 0 0.7002 1.2163 -0.6428 C 0 0 0.6931 0.9445 0.8669 C 0 0 1.0597 -0.4944 1.2560 C 0 0 1 0 0 0 2.5299 -0.7720 1.0144 C 0 0 2.7037 -1.4890 -0.1253 O 0 0 3.4541 -0.3945 1.7212 O 0 0 0.8310 -0.7077 2.6874 N 0 0 -3.0933 0.0686 -0.3821 H 0 0 -1.8040 -0.5496 0.6598 H 0 0 -2.6335 -1.6381 -0.4592 H 0 0 -1.7628 -0.4084 -2.3931 H 0 0 -0.4395 -1.0627 -1.4453 H 0 0 -0.5168 1.4644 -2.3679 H 0 0 -1.3809 1.7854 -0.8780 H 0 0 1.0350 2.2527 -0.7847 H 0 0 1.4376 0.5933 -1.1594 H 0 0 1.4215 1.6255 1.3295 H 0 0 -0.2839 1.2214 1.2822 H 0 0 0.4622 -1.2306 0.7128 H 0 0 3.6519 -1.6672 -0.3025 H 0 0 -0.1558 -0.5600 2.8976 H 0 0 1.3366 -0.0046 3.2262 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 67 > 8.00595 > 8.11778 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.6032 1.7887 -0.7386 C 0 0 -1.3037 0.7086 -1.7638 C 0 0 -0.2016 -0.2702 -1.3442 C 0 0 -0.5515 -1.1336 -0.1262 C 0 0 -0.0587 -0.5866 1.2231 C 0 0 1.3622 -1.0400 1.5921 C 0 0 1 0 0 0 2.4297 -0.4224 0.7185 C 0 0 2.5192 0.9215 0.8817 O 0 0 3.1263 -1.0545 -0.0647 O 0 0 1.6833 -0.6857 2.9765 N 0 0 -0.6940 2.3296 -0.4583 H 0 0 -2.3128 2.5124 -1.1526 H 0 0 -2.0540 1.3670 0.1643 H 0 0 -2.2242 0.1567 -1.9880 H 0 0 -0.9949 1.1930 -2.6981 H 0 0 -0.0330 -0.9444 -2.1939 H 0 0 0.7348 0.2749 -1.1973 H 0 0 -0.1372 -2.1389 -0.2735 H 0 0 -1.6400 -1.2629 -0.0793 H 0 0 -0.1357 0.5055 1.2500 H 0 0 -0.7457 -0.9643 1.9927 H 0 0 1.4438 -2.1292 1.5007 H 0 0 3.2066 1.3140 0.3024 H 0 0 1.0104 -1.1252 3.6039 H 0 0 1.5688 0.3191 3.1085 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 39 > 68 > 8.63566 > 8.74749 > BEST > 68 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.2880 1.4012 -2.1865 C 0 0 -2.6501 0.4275 -1.2085 C 0 0 -1.1729 0.7484 -0.9816 C 0 0 -0.5341 -0.2347 0.0023 C 0 0 0.9466 0.0902 0.2279 C 0 0 1.6623 -0.9251 1.1333 C 0 0 3 0 0 0 3.1524 -0.6404 1.1904 C 0 0 3.8601 -1.7043 1.6550 O 0 0 3.6802 0.4164 0.8692 O 0 0 1.1732 -0.8699 2.5073 N 0 0 -2.7904 1.3612 -3.1608 H 0 0 -4.3438 1.1532 -2.3340 H 0 0 -3.2294 2.4282 -1.8122 H 0 0 -3.1909 0.4689 -0.2559 H 0 0 -2.7544 -0.5923 -1.5969 H 0 0 -1.0740 1.7704 -0.5957 H 0 0 -0.6382 0.7110 -1.9385 H 0 0 -1.0787 -0.1948 0.9523 H 0 0 -0.6305 -1.2558 -0.3860 H 0 0 1.0382 1.1011 0.6474 H 0 0 1.4561 0.1180 -0.7446 H 0 0 1.5188 -1.9286 0.7149 H 0 0 3.3220 -2.4919 1.8840 H 0 0 1.6323 -1.5881 3.0664 H 0 0 0.1795 -1.0926 2.5318 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 1 > 0 > 0.27095 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.0169 1.1001 -2.3618 C 0 0 -1.8687 0.2090 -1.9157 C 0 0 -1.2908 0.6683 -0.5773 C 0 0 -0.1366 -0.2322 -0.1311 C 0 0 0.4456 0.2335 1.2085 C 0 0 1.5464 -0.6970 1.7309 C 0 0 3 0 0 0 2.7900 -0.6128 0.8708 C 0 0 2.8219 -1.6328 -0.0252 O 0 0 3.6494 0.2550 0.9352 O 0 0 1.9393 -0.2878 3.0803 N 0 0 -2.6845 2.1357 -2.4856 H 0 0 -3.4148 0.7541 -3.3209 H 0 0 -3.8316 1.0856 -1.6308 H 0 0 -1.0859 0.2203 -2.6831 H 0 0 -2.2266 -0.8238 -1.8322 H 0 0 -2.0793 0.6604 0.1850 H 0 0 -0.9367 1.7026 -0.6655 H 0 0 0.6429 -0.2246 -0.9014 H 0 0 -0.4929 -1.2652 -0.0375 H 0 0 -0.3682 0.2822 1.9440 H 0 0 0.8339 1.2544 1.0947 H 0 0 1.1946 -1.7339 1.7754 H 0 0 3.6144 -1.5866 -0.6014 H 0 0 1.1297 -0.3252 3.6986 H 0 0 2.6134 -0.9535 3.4570 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 2 > 0.71942 > 0.99037 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.2974 1.1645 -2.3586 C 0 0 -2.7005 0.5046 -1.1258 C 0 0 -1.1756 0.6082 -1.1180 C 0 0 -0.5785 -0.0572 0.1244 C 0 0 0.9500 0.0519 0.1311 C 0 0 1.6095 -0.6918 1.3008 C 0 0 3 0 0 0 3.1182 -0.6406 1.1592 C 0 0 3.5308 -1.4872 0.1793 O 0 0 3.8846 0.0529 1.8124 O 0 0 1.2668 -0.0909 2.5893 N 0 0 -2.9312 0.6891 -3.2742 H 0 0 -4.3884 1.0784 -2.3440 H 0 0 -3.0411 2.2281 -2.3972 H 0 0 -3.0024 -0.5489 -1.1002 H 0 0 -3.1110 0.9819 -0.2284 H 0 0 -0.8786 1.6637 -1.1476 H 0 0 -0.7710 0.1332 -2.0201 H 0 0 -0.8707 -1.1139 0.1501 H 0 0 -0.9953 0.4184 1.0194 H 0 0 1.2427 1.1105 0.1478 H 0 0 1.3360 -0.3508 -0.8145 H 0 0 1.3017 -1.7439 1.3171 H 0 0 4.5053 -1.4679 0.0687 H 0 0 0.2626 -0.1583 2.7469 H 0 0 1.7024 -0.6244 3.3412 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 3 > 0.9729 > 1.24385 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 0 0 999 V2000 -3.1285 1.2574 -2.3123 C 0 0 -2.5738 0.4421 -1.1551 C 0 0 -1.0577 0.5970 -1.0368 C 0 0 -0.5030 -0.2269 0.1274 C 0 0 1.0169 -0.0690 0.2446 C 0 0 1.6253 -0.9347 1.3557 C 0 0 1 0 0 0 3.1355 -0.7990 1.3619 C 0 0 3.6742 -1.4412 0.2924 O 0 0 3.8050 -0.2050 2.1949 O 0 0 1.1257 -0.5371 2.6717 N 0 0 -4.2140 1.1332 -2.3776 H 0 0 -2.9159 2.3229 -2.1791 H 0 0 -2.6921 0.9359 -3.2634 H 0 0 -2.8301 -0.6133 -1.3035 H 0 0 -3.0549 0.7653 -0.2246 H 0 0 -0.8067 1.6546 -0.8907 H 0 0 -0.5822 0.2781 -1.9724 H 0 0 -0.7503 -1.2849 -0.0222 H 0 0 -0.9875 0.0918 1.0577 H 0 0 1.2660 0.9875 0.4126 H 0 0 1.4761 -0.3373 -0.7158 H 0 0 1.3767 -1.9912 1.2029 H 0 0 4.6521 -1.3655 0.2772 H 0 0 1.5766 -1.0934 3.3969 H 0 0 1.3667 0.4356 2.8576 H 0 0 1 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 3 1 0 2 14 1 0 2 15 1 0 3 4 1 0 3 16 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 5 20 1 0 5 21 1 0 6 7 1 0 6 10 1 0 6 22 1 0 7 8 1 0 7 9 2 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 4 > 1.08256 > 1.35351 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0405 0.0699 -2.6619 C 0 0 -1.5622 0.8621 -1.4556 C 0 0 -0.8494 -0.0353 -0.4429 C 0 0 -0.3713 0.7686 0.7681 C 0 0 0.2501 -0.0985 1.8711 C 0 0 1.5242 -0.8505 1.4674 C 0 0 3 0 0 0 2.6575 0.1091 1.1712 C 0 0 2.7460 0.3477 -0.1627 O 0 0 3.3908 0.6313 1.9990 O 0 0 1.9656 -1.6953 2.5800 N 0 0 -1.1998 -0.4038 -3.1787 H 0 0 -2.7453 -0.7125 -2.3629 H 0 0 -2.5475 0.7303 -3.3724 H 0 0 -0.8841 1.6552 -1.7917 H 0 0 -2.4224 1.3492 -0.9819 H 0 0 -1.5306 -0.8285 -0.1120 H 0 0 0.0010 -0.5208 -0.9338 H 0 0 0.3395 1.5391 0.4482 H 0 0 -1.2275 1.3014 1.2014 H 0 0 0.4653 0.5551 2.7275 H 0 0 -0.5072 -0.8168 2.2125 H 0 0 1.3533 -1.5013 0.6041 H 0 0 3.4666 0.9793 -0.3725 H 0 0 2.7671 -2.2538 2.2880 H 0 0 1.2297 -2.3595 2.8174 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 5 > 1.38132 > 1.65227 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.1731 -0.0635 -2.4377 C 0 0 -1.2277 0.6314 -1.4697 C 0 0 -1.5273 0.2415 -0.0220 C 0 0 -0.6763 0.9987 1.0019 C 0 0 0.8425 0.8232 0.8694 C 0 0 1.3426 -0.6280 0.9442 C 0 0 3 0 0 0 2.8526 -0.6932 0.7914 C 0 0 3.2867 -1.9547 0.5291 O 0 0 3.6128 0.2611 0.8906 O 0 0 1.0069 -1.2371 2.2273 N 0 0 -2.0827 -1.1517 -2.3607 H 0 0 -3.2135 0.2108 -2.2357 H 0 0 -1.9400 0.2249 -3.4676 H 0 0 -0.1991 0.3620 -1.7320 H 0 0 -1.3228 1.7166 -1.5908 H 0 0 -1.3990 -0.8393 0.1071 H 0 0 -2.5825 0.4519 0.1940 H 0 0 -0.9044 2.0696 0.9265 H 0 0 -0.9904 0.6943 2.0078 H 0 0 1.3198 1.4191 1.6598 H 0 0 1.1794 1.2732 -0.0731 H 0 0 0.8989 -1.2023 0.1237 H 0 0 2.5799 -2.6327 0.4736 H 0 0 1.3752 -2.1856 2.2754 H 0 0 1.4397 -0.7152 2.9883 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 6 > 1.43385 > 1.7048 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.7602 1.9704 -1.7057 C 0 0 -1.6523 0.8804 -1.1318 C 0 0 -0.9904 0.0825 -0.0042 C 0 0 0.2243 -0.7216 -0.4710 C 0 0 0.7403 -1.7547 0.5435 C 0 0 1.3480 -1.2226 1.8506 C 0 0 3 0 0 0 2.4084 -0.1647 1.6035 C 0 0 3.5371 -0.6940 1.0612 O 0 0 2.2923 1.0289 1.8495 O 0 0 0.3378 -0.6576 2.7427 N 0 0 -1.3160 2.5629 -2.4395 H 0 0 -0.4102 2.6466 -0.9193 H 0 0 0.1122 1.5485 -2.2133 H 0 0 -2.5637 1.3465 -0.7387 H 0 0 -1.9645 0.2034 -1.9354 H 0 0 -0.7012 0.7773 0.7912 H 0 0 -1.7382 -0.6008 0.4161 H 0 0 1.0386 -0.0444 -0.7514 H 0 0 -0.0478 -1.2675 -1.3837 H 0 0 1.5080 -2.3500 0.0313 H 0 0 -0.0682 -2.4594 0.7788 H 0 0 1.8212 -2.0519 2.3906 H 0 0 3.5180 -1.6643 0.9189 H 0 0 -0.3782 -1.3567 2.9362 H 0 0 0.7617 -0.4273 3.6407 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 7 > 1.49353 > 1.76448 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.3895 0.7008 -2.4984 C 0 0 -2.2187 0.7164 -0.9877 C 0 0 -0.7619 0.4818 -0.5857 C 0 0 -0.5990 0.4929 0.9355 C 0 0 0.8613 0.3887 1.3932 C 0 0 1.6124 -0.8757 0.9514 C 0 0 3 0 0 0 3.0320 -0.8412 1.4857 C 0 0 3.7709 0.0763 0.8077 O 0 0 3.4825 -1.5255 2.3933 O 0 0 0.9783 -2.0888 1.4658 N 0 0 -2.0854 -0.2636 -2.9178 H 0 0 -3.4379 0.8708 -2.7629 H 0 0 -1.7886 1.4854 -2.9692 H 0 0 -2.8561 -0.0582 -0.5456 H 0 0 -2.5623 1.6816 -0.5977 H 0 0 -0.1288 1.2595 -1.0295 H 0 0 -0.4297 -0.4801 -0.9921 H 0 0 -1.1933 -0.3140 1.3796 H 0 0 -1.0102 1.4297 1.3326 H 0 0 0.8837 0.4621 2.4893 H 0 0 1.4005 1.2736 1.0300 H 0 0 1.6678 -0.9475 -0.1403 H 0 0 4.6936 0.1159 1.1382 H 0 0 0.0390 -2.1769 1.0811 H 0 0 1.4907 -2.9071 1.1377 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 8 > 1.517 > 1.78795 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.4034 0.6382 -2.7328 C 0 0 -2.2199 0.3689 -1.4782 C 0 0 -1.4722 0.6873 -0.1817 C 0 0 -0.2624 -0.2197 0.0596 C 0 0 0.3876 0.0744 1.4175 C 0 0 1.5538 -0.8697 1.7322 C 0 0 3 0 0 0 2.7356 -0.6043 0.8232 C 0 0 2.7520 -1.4855 -0.2099 O 0 0 3.5611 0.2873 0.9618 O 0 0 2.0173 -0.6423 3.1020 N 0 0 -0.5479 -0.0393 -2.8081 H 0 0 -2.0229 0.4883 -3.6229 H 0 0 -1.0331 1.6680 -2.7477 H 0 0 -2.5470 -0.6773 -1.4733 H 0 0 -3.1270 0.9840 -1.5151 H 0 0 -2.1751 0.5780 0.6535 H 0 0 -1.1522 1.7364 -0.1898 H 0 0 0.4729 -0.0700 -0.7376 H 0 0 -0.5775 -1.2693 0.0233 H 0 0 -0.3778 -0.0215 2.1989 H 0 0 0.7291 1.1180 1.4322 H 0 0 1.2444 -1.9173 1.6439 H 0 0 3.5038 -1.3197 -0.8178 H 0 0 1.2512 -0.8062 3.7541 H 0 0 2.7386 -1.3236 3.3366 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 9 > 1.52788 > 1.79883 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.5690 1.6585 -2.1609 C 0 0 -1.7206 1.1903 -0.9884 C 0 0 -1.4493 -0.3128 -1.0621 C 0 0 -0.6927 -0.8544 0.1554 C 0 0 0.7338 -0.3056 0.2758 C 0 0 1.5619 -1.0053 1.3636 C 0 0 3 0 0 0 2.9888 -0.4935 1.3357 C 0 0 3.6556 -1.0086 0.2693 O 0 0 3.4992 0.2751 2.1380 O 0 0 1.0267 -0.7490 2.7003 N 0 0 -3.5393 1.1517 -2.1709 H 0 0 -2.7498 2.7358 -2.0915 H 0 0 -2.0667 1.4588 -3.1128 H 0 0 -2.2378 1.4305 -0.0523 H 0 0 -0.7783 1.7483 -0.9936 H 0 0 -0.8895 -0.5444 -1.9765 H 0 0 -2.4053 -0.8463 -1.1347 H 0 0 -0.6492 -1.9472 0.0710 H 0 0 -1.2652 -0.6276 1.0620 H 0 0 0.7051 0.7731 0.4760 H 0 0 1.2395 -0.4206 -0.6917 H 0 0 1.5831 -2.0893 1.2014 H 0 0 4.5821 -0.6886 0.2304 H 0 0 0.0843 -1.1288 2.7746 H 0 0 1.5837 -1.2491 3.3927 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 10 > 1.76732 > 2.03827 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6723 0.9515 -2.5863 C 0 0 -1.6943 0.2047 -1.6917 C 0 0 -1.6943 0.7721 -0.2716 C 0 0 -0.8155 -0.0188 0.7034 C 0 0 0.6824 0.0883 0.3947 C 0 0 1.5637 -0.6997 1.3756 C 0 0 3 0 0 0 3.0069 -0.6663 0.9112 C 0 0 3.1833 -1.5004 -0.1472 O 0 0 3.9077 0.0063 1.3922 O 0 0 1.5223 -0.1329 2.7230 N 0 0 -2.4109 2.0123 -2.6532 H 0 0 -2.6563 0.5329 -3.5975 H 0 0 -3.6945 0.8724 -2.2026 H 0 0 -0.6945 0.2763 -2.1323 H 0 0 -1.9669 -0.8567 -1.6693 H 0 0 -2.7216 0.7645 0.1140 H 0 0 -1.3729 1.8206 -0.2901 H 0 0 -1.1198 -1.0724 0.7009 H 0 0 -1.0123 0.3660 1.7105 H 0 0 0.9821 1.1449 0.3891 H 0 0 0.8697 -0.2829 -0.6198 H 0 0 1.2450 -1.7472 1.4307 H 0 0 4.1107 -1.4913 -0.4668 H 0 0 0.5764 -0.1932 3.0962 H 0 0 2.1028 -0.6931 3.3468 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 11 > 1.9904 > 2.26135 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.0556 1.4082 -2.0520 C 0 0 -1.8665 1.1496 -0.7918 C 0 0 -1.8564 -0.3149 -0.3470 C 0 0 -0.4767 -0.9049 -0.0357 C 0 0 0.2548 -0.1738 1.0964 C 0 0 1.5489 -0.8827 1.5151 C 0 0 3 0 0 0 2.6004 -0.7864 0.4294 C 0 0 2.6149 -1.9160 -0.3240 O 0 0 3.3306 0.1723 0.2209 O 0 0 2.1070 -0.2316 2.7014 N 0 0 -1.3800 0.7561 -2.8689 H 0 0 0.0127 1.2458 -1.8817 H 0 0 -1.1849 2.4461 -2.3754 H 0 0 -1.5053 1.7964 0.0151 H 0 0 -2.9061 1.4442 -0.9802 H 0 0 -2.4935 -0.4125 0.5409 H 0 0 -2.3243 -0.9257 -1.1292 H 0 0 -0.6146 -1.9560 0.2478 H 0 0 0.1350 -0.9074 -0.9442 H 0 0 0.4810 0.8532 0.7837 H 0 0 -0.4193 -0.1058 1.9603 H 0 0 1.3601 -1.9345 1.7579 H 0 0 3.2811 -1.8660 -1.0422 H 0 0 1.4296 -0.2682 3.4622 H 0 0 2.9231 -0.7505 3.0243 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 12 > 2.0177 > 2.28865 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.6004 0.4984 -2.6787 C 0 0 -1.5245 0.8095 -1.5113 C 0 0 -1.0083 0.2835 -0.1695 C 0 0 0.2843 0.9649 0.2871 C 0 0 0.6992 0.5869 1.7160 C 0 0 1.0206 -0.8977 1.9268 C 0 0 3 0 0 0 2.2468 -1.3107 1.1401 C 0 0 1.8890 -1.8780 -0.0407 O 0 0 3.4090 -1.1462 1.4835 O 0 0 1.3254 -1.1358 3.3398 N 0 0 -1.0657 0.8104 -3.6193 H 0 0 0.3520 1.0289 -2.5890 H 0 0 -0.3947 -0.5748 -2.7422 H 0 0 -2.5019 0.3537 -1.7099 H 0 0 -1.6864 1.8920 -1.4518 H 0 0 -1.7866 0.4475 0.5859 H 0 0 -0.8614 -0.7996 -0.2445 H 0 0 1.1013 0.7364 -0.4054 H 0 0 0.1443 2.0527 0.2531 H 0 0 -0.1046 0.8891 2.4005 H 0 0 1.5757 1.1941 1.9804 H 0 0 0.1737 -1.5366 1.6574 H 0 0 2.6716 -2.1392 -0.5712 H 0 0 0.5249 -0.8690 3.9118 H 0 0 1.4646 -2.1336 3.4961 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 13 > 2.05915 > 2.3301 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.9168 1.2728 -2.4591 C 0 0 -1.0090 0.9256 -0.9810 C 0 0 -0.7965 -0.5702 -0.7469 C 0 0 -0.9661 -0.9913 0.7142 C 0 0 0.0008 -0.3722 1.7343 C 0 0 1.4498 -0.8703 1.6238 C 0 0 3 0 0 0 2.2127 -0.1702 0.5149 C 0 0 2.7423 -1.0363 -0.3864 O 0 0 2.3573 1.0434 0.4301 O 0 0 2.1764 -0.5479 2.8543 N 0 0 0.0671 1.0121 -2.8619 H 0 0 -1.0708 2.3464 -2.6065 H 0 0 -1.6779 0.7384 -3.0365 H 0 0 -0.2606 1.5112 -0.4384 H 0 0 -1.9931 1.2250 -0.6024 H 0 0 0.1838 -0.8766 -1.1228 H 0 0 -1.5325 -1.1261 -1.3422 H 0 0 -1.9891 -0.7418 1.0246 H 0 0 -0.8912 -2.0844 0.7730 H 0 0 -0.0452 0.7220 1.6860 H 0 0 -0.3867 -0.6446 2.7262 H 0 0 1.4615 -1.9566 1.4882 H 0 0 2.5661 -1.9864 -0.2204 H 0 0 1.7127 -0.9838 3.6506 H 0 0 3.1109 -0.9543 2.8162 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 14 > 2.0901 > 2.36105 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.4401 0.7494 -2.4960 C 0 0 -1.1794 0.4743 -1.6903 C 0 0 -1.4482 0.5638 -0.1875 C 0 0 -0.1850 0.4180 0.6687 C 0 0 0.4350 -0.9850 0.5998 C 0 0 1.6784 -1.1861 1.4808 C 0 0 3 0 0 0 2.8098 -0.2485 1.1054 C 0 0 3.2425 -0.5043 -0.1568 O 0 0 3.2986 0.6157 1.8190 O 0 0 1.3754 -1.0127 2.9011 N 0 0 -2.8238 1.7546 -2.2942 H 0 0 -2.2286 0.6759 -3.5674 H 0 0 -3.2255 0.0262 -2.2541 H 0 0 -0.8080 -0.5216 -1.9533 H 0 0 -0.4065 1.1975 -1.9749 H 0 0 -1.8996 1.5387 0.0360 H 0 0 -2.1819 -0.1971 0.1051 H 0 0 -0.4605 0.6475 1.7044 H 0 0 0.5490 1.1715 0.3605 H 0 0 -0.3250 -1.7245 0.8843 H 0 0 0.7081 -1.2089 -0.4379 H 0 0 2.0461 -2.2109 1.3502 H 0 0 3.9796 0.0888 -0.4160 H 0 0 2.2094 -1.2026 3.4558 H 0 0 1.1213 -0.0448 3.0924 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 15 > 2.11045 > 2.3814 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.1365 -0.2904 -2.3822 C 0 0 -1.1375 0.4709 -1.5243 C 0 0 -1.4558 0.3247 -0.0361 C 0 0 -0.5453 1.1622 0.8671 C 0 0 0.9546 0.8540 0.7688 C 0 0 1.3430 -0.6028 1.0552 C 0 0 3 0 0 0 2.8458 -0.7743 0.9412 C 0 0 3.2335 -0.7045 -0.3594 O 0 0 3.6261 -0.9538 1.8652 O 0 0 0.9397 -1.0022 2.4030 N 0 0 -3.1533 0.0846 -2.2275 H 0 0 -2.1237 -1.3588 -2.1439 H 0 0 -1.8902 -0.1758 -3.4425 H 0 0 -0.1327 0.0912 -1.7382 H 0 0 -1.1542 1.5297 -1.8069 H 0 0 -2.4916 0.6411 0.1411 H 0 0 -1.4051 -0.7312 0.2533 H 0 0 -0.8751 1.0373 1.9057 H 0 0 -0.6931 2.2235 0.6303 H 0 0 1.4857 1.5172 1.4658 H 0 0 1.3147 1.1412 -0.2270 H 0 0 0.8737 -1.2874 0.3408 H 0 0 4.2035 -0.8138 -0.4563 H 0 0 1.3901 -0.4040 3.0944 H 0 0 1.2530 -1.9535 2.5915 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 16 > 2.19844 > 2.46939 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.8916 1.9556 -0.7797 C 0 0 -1.3495 0.8567 -1.6801 C 0 0 -1.4660 -0.5440 -1.0741 C 0 0 -0.7330 -0.7555 0.2553 C 0 0 0.7784 -0.5203 0.1574 C 0 0 1.5392 -0.9295 1.4270 C 0 0 3 0 0 0 3.0317 -0.7849 1.2026 C 0 0 3.4908 -1.7898 0.4111 O 0 0 3.7500 0.0978 1.6497 O 0 0 1.1806 -0.0879 2.5681 N 0 0 -1.2894 2.0647 0.1270 H 0 0 -1.8736 2.9153 -1.3061 H 0 0 -2.9259 1.7494 -0.4869 H 0 0 -0.3077 1.0757 -1.9384 H 0 0 -1.9100 0.8709 -2.6228 H 0 0 -1.0919 -1.2709 -1.8059 H 0 0 -2.5275 -0.7782 -0.9243 H 0 0 -0.9135 -1.7879 0.5801 H 0 0 -1.1722 -0.1085 1.0221 H 0 0 0.9805 0.5353 -0.0645 H 0 0 1.1692 -1.0892 -0.6962 H 0 0 1.3309 -1.9737 1.6879 H 0 0 4.4554 -1.7141 0.2498 H 0 0 0.1913 -0.2001 2.7839 H 0 0 1.6837 -0.4040 3.3968 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 17 > 2.28632 > 2.55727 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.0454 1.4492 -2.0958 C 0 0 -2.0307 1.3830 -0.9655 C 0 0 -1.2169 0.0902 -1.0185 C 0 0 -0.1972 0.0270 0.1219 C 0 0 0.6129 -1.2764 0.0666 C 0 0 1.7064 -1.4057 1.1402 C 0 0 3 0 0 0 2.8474 -0.4262 0.9367 C 0 0 3.6937 -0.4129 1.9994 O 0 0 3.0446 0.2319 -0.0757 O 0 0 1.1587 -1.2233 2.4827 N 0 0 -3.7514 0.6146 -2.0385 H 0 0 -3.6161 2.3814 -2.0385 H 0 0 -2.5493 1.4139 -3.0710 H 0 0 -2.5563 1.4533 -0.0061 H 0 0 -1.3605 2.2479 -1.0327 H 0 0 -0.6959 0.0237 -1.9813 H 0 0 -1.8921 -0.7720 -0.9558 H 0 0 -0.7266 0.0992 1.0791 H 0 0 0.4715 0.8924 0.0564 H 0 0 1.0736 -1.3689 -0.9255 H 0 0 -0.0795 -2.1230 0.1655 H 0 0 2.1393 -2.4107 1.0623 H 0 0 4.4494 0.1957 1.8552 H 0 0 0.4047 -1.8914 2.6378 H 0 0 1.8747 -1.4369 3.1762 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 18 > 2.30371 > 2.57466 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.2073 1.5244 -1.9860 C 0 0 -2.0670 0.8185 -0.9493 C 0 0 -1.7123 -0.6588 -0.7628 C 0 0 -0.2733 -0.9460 -0.3208 C 0 0 0.0870 -0.3077 1.0258 C 0 0 1.4608 -0.7557 1.5408 C 0 0 3 0 0 0 2.5799 -0.1985 0.6857 C 0 0 2.9878 -1.1164 -0.2280 O 0 0 3.0515 0.9270 0.7674 O 0 0 1.6844 -0.2586 2.9001 N 0 0 -1.5747 2.5430 -2.1477 H 0 0 -1.2362 0.9979 -2.9451 H 0 0 -0.1653 1.5967 -1.6608 H 0 0 -2.0000 1.3507 0.0058 H 0 0 -3.1156 0.8827 -1.2645 H 0 0 -2.4030 -1.0915 -0.0283 H 0 0 -1.8958 -1.1887 -1.7059 H 0 0 -0.1539 -2.0340 -0.2446 H 0 0 0.4230 -0.6121 -1.0976 H 0 0 0.0668 0.7850 0.9303 H 0 0 -0.6825 -0.5807 1.7596 H 0 0 1.5336 -1.8486 1.5686 H 0 0 3.7038 -0.7671 -0.8004 H 0 0 0.9638 -0.6292 3.5189 H 0 0 1.5706 0.7548 2.9197 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 19 > 2.38315 > 2.6541 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.5069 0.2417 -2.4725 C 0 0 -1.4818 1.3182 -1.3991 C 0 0 -1.8264 0.7987 -0.0012 C 0 0 -0.9219 -0.3128 0.5432 C 0 0 0.5456 0.1083 0.6800 C 0 0 1.4471 -1.0014 1.2411 C 0 0 3 0 0 0 2.8972 -0.5607 1.1910 C 0 0 3.3672 -0.6226 -0.0828 O 0 0 3.5757 -0.1911 2.1387 O 0 0 1.1290 -1.3102 2.6347 N 0 0 -0.7115 -0.4940 -2.3208 H 0 0 -2.4678 -0.2823 -2.4815 H 0 0 -1.3572 0.6917 -3.4592 H 0 0 -0.5024 1.8085 -1.3945 H 0 0 -2.2109 2.0930 -1.6662 H 0 0 -2.8592 0.4277 -0.0089 H 0 0 -1.8096 1.6445 0.6974 H 0 0 -1.3158 -0.6029 1.5242 H 0 0 -0.9948 -1.2018 -0.0935 H 0 0 0.9283 0.4053 -0.3036 H 0 0 0.6143 1.0026 1.3137 H 0 0 1.3472 -1.9203 0.6514 H 0 0 4.3040 -0.3373 -0.1391 H 0 0 0.1781 -1.6689 2.7025 H 0 0 1.7334 -2.0626 2.9640 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 20 > 2.51707 > 2.78802 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.1475 1.4696 -2.0943 C 0 0 -2.0486 0.9535 -0.9817 C 0 0 -1.8336 -0.5297 -0.6668 C 0 0 -0.8897 -0.8062 0.5098 C 0 0 0.5542 -0.3569 0.2731 C 0 0 1.5319 -0.8718 1.3401 C 0 0 3 0 0 0 2.9522 -0.4816 0.9681 C 0 0 3.4535 -1.2737 -0.0171 O 0 0 3.5921 0.4349 1.4672 O 0 0 1.2471 -0.2981 2.6555 N 0 0 -0.0895 1.4007 -1.8322 H 0 0 -1.3074 0.9050 -3.0187 H 0 0 -1.3725 2.5209 -2.3011 H 0 0 -1.9240 1.5659 -0.0817 H 0 0 -3.0862 1.0890 -1.3115 H 0 0 -1.4943 -1.0716 -1.5576 H 0 0 -2.8078 -0.9595 -0.3998 H 0 0 -1.2912 -0.3223 1.4079 H 0 0 -0.9009 -1.8862 0.7029 H 0 0 0.6005 0.7388 0.2398 H 0 0 0.8793 -0.7096 -0.7139 H 0 0 1.4815 -1.9635 1.4252 H 0 0 2.8480 -1.9759 -0.3374 H 0 0 0.3178 -0.5812 2.9625 H 0 0 1.8962 -0.6807 3.3425 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 21 > 2.56439 > 2.83534 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.5797 -0.3862 -1.5063 C 0 0 -2.1098 0.9502 -0.9538 C 0 0 -0.6398 1.2544 -1.2525 C 0 0 0.3760 0.2394 -0.7167 C 0 0 0.3555 0.1045 0.8105 C 0 0 1.3988 -0.8945 1.3280 C 0 0 3 0 0 0 2.8078 -0.3684 1.1500 C 0 0 3.3863 -0.9084 0.0467 O 0 0 3.3627 0.4490 1.8711 O 0 0 1.2187 -1.1249 2.7630 N 0 0 -2.3814 -0.4594 -2.5802 H 0 0 -2.0859 -1.2234 -1.0042 H 0 0 -3.6578 -0.4979 -1.3527 H 0 0 -2.2967 0.9869 0.1248 H 0 0 -2.7216 1.7447 -1.3983 H 0 0 -0.5099 1.3295 -2.3395 H 0 0 -0.4008 2.2450 -0.8460 H 0 0 1.3705 0.5680 -1.0407 H 0 0 0.2089 -0.7399 -1.1792 H 0 0 -0.6395 -0.2307 1.1268 H 0 0 0.5202 1.0924 1.2601 H 0 0 1.3023 -1.8600 0.8190 H 0 0 4.2959 -0.5681 -0.0909 H 0 0 0.2879 -1.5060 2.9307 H 0 0 1.2465 -0.2353 3.2612 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 22 > 2.63028 > 2.90123 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.0406 1.2677 -2.1918 C 0 0 -0.8931 -0.1137 -1.5732 C 0 0 -1.3821 -0.1890 -0.1249 C 0 0 -0.6556 0.7248 0.8675 C 0 0 0.8656 0.5412 0.9452 C 0 0 1.3347 -0.8744 1.3079 C 0 0 3 0 0 0 2.8497 -0.9242 1.3616 C 0 0 3.3714 -0.8431 0.1094 O 0 0 3.5354 -1.0250 2.3688 O 0 0 0.8188 -1.2843 2.6136 N 0 0 -0.3898 1.9981 -1.7024 H 0 0 -2.0740 1.6216 -2.1207 H 0 0 -0.7658 1.2361 -3.2510 H 0 0 0.1514 -0.4364 -1.6424 H 0 0 -1.4760 -0.8255 -2.1703 H 0 0 -1.3083 -1.2286 0.2156 H 0 0 -2.4509 0.0589 -0.0995 H 0 0 -1.0914 0.5698 1.8622 H 0 0 -0.8650 1.7715 0.6157 H 0 0 1.3127 0.8426 -0.0102 H 0 0 1.2586 1.2555 1.6821 H 0 0 1.0023 -1.6064 0.5643 H 0 0 4.3518 -0.8738 0.1208 H 0 0 1.1424 -0.6411 3.3350 H 0 0 1.1830 -2.2042 2.8578 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 23 > 2.75827 > 3.02922 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.2436 0.1879 -0.8966 C 0 0 -2.2145 1.1176 -1.5207 C 0 0 -0.8551 1.0822 -0.8170 C 0 0 -0.1344 -0.2618 -0.9663 C 0 0 1.2842 -0.2566 -0.3796 C 0 0 1.3847 -0.7591 1.0693 C 0 0 3 0 0 0 2.8409 -0.7803 1.5047 C 0 0 3.5077 -1.8509 0.9967 O 0 0 3.3829 0.0582 2.2133 O 0 0 0.6622 0.0760 2.0250 N 0 0 -2.9631 -0.8622 -1.0191 H 0 0 -3.3616 0.3929 0.1721 H 0 0 -4.2169 0.3285 -1.3778 H 0 0 -2.0938 0.8703 -2.5818 H 0 0 -2.6009 2.1430 -1.4768 H 0 0 -0.9921 1.3365 0.2382 H 0 0 -0.2283 1.8715 -1.2505 H 0 0 -0.7197 -1.0742 -0.5225 H 0 0 -0.0552 -0.4829 -2.0385 H 0 0 1.7371 0.7390 -0.4749 H 0 0 1.8994 -0.9165 -1.0062 H 0 0 0.9892 -1.7778 1.1557 H 0 0 2.9692 -2.4544 0.4417 H 0 0 0.9089 1.0552 1.8854 H 0 0 -0.3394 0.0078 1.8530 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 24 > 2.78641 > 3.05736 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.4434 0.0826 -2.4456 C 0 0 -1.4870 0.9417 -1.6340 C 0 0 -0.9379 0.1811 -0.4261 C 0 0 0.0272 1.0505 0.3827 C 0 0 0.5158 0.3844 1.6762 C 0 0 1.3203 -0.9050 1.4689 C 0 0 3 0 0 0 2.5715 -0.6798 0.6500 C 0 0 3.4240 0.1975 1.2354 O 0 0 2.7936 -1.2208 -0.4254 O 0 0 1.7373 -1.4593 2.7572 N 0 0 -3.2991 -0.2317 -1.8395 H 0 0 -2.8234 0.6457 -3.3038 H 0 0 -1.9414 -0.8140 -2.8230 H 0 0 -2.0111 1.8445 -1.2995 H 0 0 -0.6602 1.2654 -2.2769 H 0 0 -0.4269 -0.7226 -0.7765 H 0 0 -1.7681 -0.1408 0.2139 H 0 0 -0.4778 1.9859 0.6551 H 0 0 0.8838 1.3319 -0.2411 H 0 0 -0.3553 0.1718 2.3100 H 0 0 1.1212 1.1195 2.2233 H 0 0 0.7076 -1.6566 0.9603 H 0 0 4.2301 0.3391 0.6947 H 0 0 0.9166 -1.6337 3.3361 H 0 0 2.1798 -2.3664 2.6127 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 25 > 2.89373 > 3.16468 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.2858 -0.6573 -0.3958 C 0 0 -1.6904 0.3888 -1.3263 C 0 0 -0.1772 0.2489 -1.5186 C 0 0 0.6740 1.1355 -0.6021 C 0 0 0.5871 0.8503 0.9007 C 0 0 1.0538 -0.5491 1.3200 C 0 0 3 0 0 0 2.5574 -0.6936 1.1608 C 0 0 2.8996 -1.2691 -0.0208 O 0 0 3.3898 -0.3199 1.9779 O 0 0 0.7638 -0.7494 2.7431 N 0 0 -2.0579 -1.6689 -0.7469 H 0 0 -3.3750 -0.5516 -0.3630 H 0 0 -1.9139 -0.5582 0.6259 H 0 0 -1.9483 1.3944 -0.9756 H 0 0 -2.1718 0.2664 -2.3047 H 0 0 0.0519 0.5557 -2.5479 H 0 0 0.1289 -0.7999 -1.4468 H 0 0 0.3872 2.1822 -0.7671 H 0 0 1.7200 1.0620 -0.9230 H 0 0 1.1977 1.6052 1.4156 H 0 0 -0.4424 1.0254 1.2346 H 0 0 0.5367 -1.3378 0.7661 H 0 0 2.1504 -1.5218 -0.6003 H 0 0 1.0084 -1.7024 3.0106 H 0 0 -0.2391 -0.6599 2.9028 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 26 > 2.93068 > 3.20163 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.1345 1.9857 -1.8960 C 0 0 -2.0170 1.0166 -1.1246 C 0 0 -1.3163 -0.2961 -0.7672 C 0 0 -0.1555 -0.1165 0.2160 C 0 0 0.4374 -1.4750 0.6207 C 0 0 1.6563 -1.3969 1.5554 C 0 0 3 0 0 0 2.8802 -0.8118 0.8751 C 0 0 3.8719 -0.5462 1.7647 O 0 0 3.0118 -0.6523 -0.3309 O 0 0 1.3586 -0.6142 2.7530 N 0 0 -0.7258 1.5147 -2.7955 H 0 0 -1.7178 2.8587 -2.2063 H 0 0 -0.3022 2.3453 -1.2841 H 0 0 -2.8966 0.7846 -1.7369 H 0 0 -2.3847 1.5036 -0.2139 H 0 0 -0.9546 -0.7801 -1.6826 H 0 0 -2.0595 -0.9712 -0.3249 H 0 0 -0.5178 0.4135 1.1045 H 0 0 0.6214 0.5054 -0.2395 H 0 0 0.7170 -2.0270 -0.2861 H 0 0 -0.3461 -2.0664 1.1129 H 0 0 1.9219 -2.4193 1.8514 H 0 0 4.6749 -0.1984 1.3214 H 0 0 0.5494 -1.0116 3.2285 H 0 0 2.1359 -0.6832 3.4089 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 27 > 3.10127 > 3.37222 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.9115 1.2155 -1.9586 C 0 0 -2.0726 0.4919 -0.9161 C 0 0 -0.6833 0.1522 -1.4569 C 0 0 0.1597 -0.6868 -0.4912 C 0 0 0.5390 0.0612 0.7932 C 0 0 1.4357 -0.7816 1.7105 C 0 0 3 0 0 0 2.7900 -1.0743 1.1026 C 0 0 3.4500 0.0531 0.7388 O 0 0 3.2506 -2.1999 0.9636 O 0 0 1.6779 -0.0860 2.9734 N 0 0 -3.0526 0.5946 -2.8491 H 0 0 -3.8991 1.4537 -1.5513 H 0 0 -2.4347 2.1523 -2.2642 H 0 0 -2.5898 -0.4257 -0.6128 H 0 0 -1.9914 1.1298 -0.0298 H 0 0 -0.1466 1.0754 -1.7072 H 0 0 -0.7921 -0.4119 -2.3918 H 0 0 1.0711 -0.9906 -1.0199 H 0 0 -0.3799 -1.6073 -0.2374 H 0 0 -0.3751 0.3232 1.3396 H 0 0 1.0325 1.0053 0.5297 H 0 0 0.9431 -1.7378 1.9233 H 0 0 4.3288 -0.1473 0.3518 H 0 0 0.7885 0.1221 3.4258 H 0 0 2.1827 -0.7001 3.6118 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 28 > 3.13022 > 3.40117 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -3.0341 0.8975 -2.1243 C 0 0 -2.1486 0.3246 -1.0282 C 0 0 -0.8397 1.1055 -0.9045 C 0 0 0.0390 0.6422 0.2628 C 0 0 0.5624 -0.7923 0.0937 C 0 0 1.5930 -1.2304 1.1490 C 0 0 3 0 0 0 2.9172 -0.5014 1.0140 C 0 0 3.7328 -0.7396 2.0741 O 0 0 3.2617 0.1687 0.0500 O 0 0 1.0808 -1.0378 2.5040 N 0 0 -2.5310 0.8577 -3.0957 H 0 0 -3.9634 0.3240 -2.1991 H 0 0 -3.2948 1.9397 -1.9140 H 0 0 -1.9449 -0.7268 -1.2573 H 0 0 -2.6913 0.3531 -0.0764 H 0 0 -1.0696 2.1682 -0.7572 H 0 0 -0.2744 1.0330 -1.8417 H 0 0 -0.5309 0.7277 1.1955 H 0 0 0.8823 1.3373 0.3442 H 0 0 1.0060 -0.8967 -0.9048 H 0 0 -0.2845 -1.4886 0.1328 H 0 0 1.8055 -2.2952 0.9928 H 0 0 4.6011 -0.2947 1.9722 H 0 0 0.2004 -1.5401 2.6112 H 0 0 1.7270 -1.4505 3.1759 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 29 > 3.17653 > 3.44748 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.6251 0.3888 -2.3682 C 0 0 -1.5198 1.1163 -1.6193 C 0 0 -1.0300 0.3065 -0.4179 C 0 0 0.0852 1.0423 0.3279 C 0 0 0.5289 0.3387 1.6175 C 0 0 1.1279 -1.0586 1.4118 C 0 0 3 0 0 0 2.3602 -1.0403 0.5354 C 0 0 3.3611 -0.2943 1.0658 O 0 0 2.4489 -1.6238 -0.5369 O 0 0 1.5143 -1.6598 2.6892 N 0 0 -2.9611 0.9859 -3.2218 H 0 0 -3.4875 0.2101 -1.7181 H 0 0 -2.2735 -0.5765 -2.7463 H 0 0 -0.6857 1.3066 -2.3047 H 0 0 -1.8942 2.0907 -1.2847 H 0 0 -1.8678 0.1185 0.2644 H 0 0 -0.6697 -0.6672 -0.7677 H 0 0 0.9452 1.1832 -0.3374 H 0 0 -0.2667 2.0466 0.5958 H 0 0 1.2583 0.9885 2.1191 H 0 0 -0.3343 0.2678 2.2924 H 0 0 0.3936 -1.7227 0.9445 H 0 0 4.1540 -0.2850 0.4883 H 0 0 0.6965 -1.7214 3.2952 H 0 0 2.1705 -1.0470 3.1729 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 30 > 3.21713 > 3.48808 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.9733 0.2354 -2.4642 C 0 0 -2.1178 0.5136 -1.5053 C 0 0 -1.6812 1.0130 -0.1248 C 0 0 -0.8616 0.0036 0.6885 C 0 0 0.6503 0.2432 0.5847 C 0 0 1.4863 -0.8401 1.2865 C 0 0 3 0 0 0 2.9674 -0.6291 1.0282 C 0 0 3.6976 -1.7455 1.2914 O 0 0 3.4722 0.4152 0.6369 O 0 0 1.3072 -0.8170 2.7346 N 0 0 -1.3660 0.0043 -3.4598 H 0 0 -0.3136 1.1038 -2.5546 H 0 0 -0.3813 -0.6248 -2.1384 H 0 0 -2.7248 -0.3928 -1.3952 H 0 0 -2.7697 1.2731 -1.9540 H 0 0 -2.5971 1.2338 0.4386 H 0 0 -1.1436 1.9639 -0.2202 H 0 0 -1.1568 0.1056 1.7398 H 0 0 -1.1101 -1.0214 0.3900 H 0 0 0.8877 1.2309 1.0034 H 0 0 0.9489 0.2870 -0.4685 H 0 0 1.2013 -1.8180 0.8800 H 0 0 3.1779 -2.5162 1.6046 H 0 0 1.8344 -1.5789 3.1599 H 0 0 0.3309 -0.9925 2.9667 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 31 > 3.69705 > 3.968 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.9389 1.4193 -2.2522 C 0 0 -0.9055 0.1763 -1.3761 C 0 0 -0.9573 0.5402 0.1078 C 0 0 -0.9869 -0.6779 1.0324 C 0 0 0.2422 -1.6006 1.0044 C 0 0 1.5853 -1.0234 1.4824 C 0 0 3 0 0 0 2.2559 -0.1085 0.4770 C 0 0 2.5540 -0.7859 -0.6622 O 0 0 2.5367 1.0695 0.6469 O 0 0 1.4672 -0.3221 2.7597 N 0 0 -0.9040 1.1386 -3.3095 H 0 0 -0.0818 2.0678 -2.0443 H 0 0 -1.8550 1.9944 -2.0837 H 0 0 -1.7573 -0.4650 -1.6305 H 0 0 0.0033 -0.3880 -1.6047 H 0 0 -1.8693 1.1230 0.2923 H 0 0 -0.1238 1.1990 0.3685 H 0 0 -1.1614 -0.3339 2.0589 H 0 0 -1.8658 -1.2834 0.7742 H 0 0 0.3540 -2.0216 -0.0016 H 0 0 0.0054 -2.4556 1.6531 H 0 0 2.2784 -1.8592 1.6422 H 0 0 3.0006 -0.2120 -1.3205 H 0 0 2.3886 -0.0173 3.0720 H 0 0 0.9113 0.5242 2.6446 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 32 > 3.71202 > 3.98297 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.7549 1.1425 -2.2423 C 0 0 -1.4399 0.7130 -1.6093 C 0 0 -1.5227 0.7369 -0.0825 C 0 0 -0.1887 0.4282 0.6063 C 0 0 0.2913 -1.0126 0.3789 C 0 0 1.5746 -1.3821 1.1379 C 0 0 3 0 0 0 2.7509 -0.5630 0.6466 C 0 0 3.1940 0.3523 1.5410 O 0 0 3.2380 -0.6879 -0.4711 O 0 0 1.4143 -1.2418 2.5842 N 0 0 -3.0191 2.1625 -1.9455 H 0 0 -2.6764 1.1164 -3.3337 H 0 0 -3.5698 0.4753 -1.9440 H 0 0 -0.6418 1.3823 -1.9503 H 0 0 -1.1953 -0.2942 -1.9626 H 0 0 -2.2864 0.0276 0.2591 H 0 0 -1.8505 1.7326 0.2415 H 0 0 -0.3194 0.6069 1.6801 H 0 0 0.5706 1.1377 0.2573 H 0 0 0.4658 -1.1709 -0.6920 H 0 0 -0.5078 -1.7062 0.6711 H 0 0 1.8189 -2.4321 0.9361 H 0 0 3.9418 0.8783 1.1857 H 0 0 0.6349 -1.8180 2.8992 H 0 0 2.2436 -1.5997 3.0565 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 33 > 3.75205 > 4.023 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.7039 0.3536 -2.4212 C 0 0 -2.3042 0.7478 -1.0082 C 0 0 -0.8282 0.4509 -0.7395 C 0 0 -0.4350 0.8451 0.6855 C 0 0 1.0633 0.6881 0.9719 C 0 0 1.6188 -0.7358 0.8323 C 0 0 3 0 0 0 3.1077 -0.7398 1.1037 C 0 0 3.3991 -0.5716 2.4179 O 0 0 3.9623 -0.8446 0.2334 O 0 0 0.9948 -1.6948 1.7408 N 0 0 -2.5502 -0.7173 -2.5881 H 0 0 -2.1175 0.9050 -3.1631 H 0 0 -3.7621 0.5754 -2.5914 H 0 0 -2.9299 0.2026 -0.2920 H 0 0 -2.5017 1.8165 -0.8644 H 0 0 -0.6447 -0.6176 -0.8981 H 0 0 -0.2067 0.9988 -1.4580 H 0 0 -1.0196 0.2627 1.4071 H 0 0 -0.7014 1.8967 0.8517 H 0 0 1.2555 1.0620 1.9867 H 0 0 1.6228 1.3550 0.3023 H 0 0 1.4854 -1.1001 -0.1921 H 0 0 4.3667 -0.5578 2.5780 H 0 0 1.0381 -1.3415 2.6963 H 0 0 0.0037 -1.7822 1.5205 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 34 > 3.8003 > 4.07125 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.7001 1.0900 -2.3026 C 0 0 -1.4010 0.7540 -1.5859 C 0 0 -1.6272 0.5597 -0.0860 C 0 0 -0.3322 0.3339 0.7028 C 0 0 0.3396 -1.0116 0.3895 C 0 0 1.6441 -1.2888 1.1577 C 0 0 3 0 0 0 2.7751 -0.3606 0.7519 C 0 0 3.8347 -0.4578 1.5961 O 0 0 2.7852 0.3476 -0.2459 O 0 0 1.4476 -1.2172 2.6043 N 0 0 -3.4350 0.2883 -2.1782 H 0 0 -3.1337 2.0176 -1.9154 H 0 0 -2.5187 1.2217 -3.3739 H 0 0 -0.9824 -0.1546 -2.0308 H 0 0 -0.6795 1.5621 -1.7527 H 0 0 -2.1195 1.4535 0.3176 H 0 0 -2.3128 -0.2799 0.0816 H 0 0 0.3582 1.1625 0.5105 H 0 0 -0.5865 0.3747 1.7683 H 0 0 -0.3741 -1.8171 0.6073 H 0 0 0.5549 -1.0721 -0.6837 H 0 0 1.9706 -2.3041 0.9014 H 0 0 4.5783 0.1168 1.3147 H 0 0 2.3110 -1.4760 3.0806 H 0 0 1.2456 -0.2586 2.8849 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 35 > 3.97107 > 4.24202 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0222 0.4943 -2.5025 C 0 0 -1.1926 0.9268 -1.3031 C 0 0 -1.5284 0.0957 -0.0646 C 0 0 -0.7995 0.5633 1.1984 C 0 0 0.7329 0.5406 1.1321 C 0 0 1.3605 -0.8150 0.7817 C 0 0 3 0 0 0 2.8646 -0.6744 0.6910 C 0 0 3.4518 -0.5372 1.9059 O 0 0 3.4863 -0.6467 -0.3633 O 0 0 1.0585 -1.8487 1.7689 N 0 0 -3.0918 0.6196 -2.3060 H 0 0 -1.7652 1.0979 -3.3786 H 0 0 -1.8382 -0.5566 -2.7478 H 0 0 -1.3783 1.9880 -1.1016 H 0 0 -0.1320 0.8228 -1.5559 H 0 0 -1.3117 -0.9616 -0.2552 H 0 0 -2.6075 0.1570 0.1256 H 0 0 -1.1363 -0.0502 2.0427 H 0 0 -1.1162 1.5886 1.4287 H 0 0 1.1168 0.8843 2.1026 H 0 0 1.0742 1.2921 0.4086 H 0 0 1.0104 -1.1572 -0.1984 H 0 0 4.4237 -0.4275 1.8312 H 0 0 0.0517 -1.9985 1.8146 H 0 0 1.4597 -2.7365 1.4680 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 36 > 4.04777 > 4.31872 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0506 -0.0884 -2.0616 C 0 0 -2.0133 0.9290 -0.9304 C 0 0 -0.6109 1.4794 -0.6552 C 0 0 0.1470 0.7746 0.4771 C 0 0 0.4709 -0.6967 0.1914 C 0 0 1.4484 -1.3522 1.1838 C 0 0 3 0 0 0 2.8621 -0.8037 1.0732 C 0 0 3.6621 -1.1896 2.1019 O 0 0 3.2786 -0.1363 0.1345 O 0 0 1.0002 -1.2332 2.5698 N 0 0 -3.0814 -0.4105 -2.2416 H 0 0 -1.4589 -0.9778 -1.8344 H 0 0 -1.6689 0.3474 -2.9907 H 0 0 -2.4489 0.4981 -0.0219 H 0 0 -2.6605 1.7658 -1.2215 H 0 0 -0.7176 2.5310 -0.3584 H 0 0 -0.0062 1.4799 -1.5698 H 0 0 1.0750 1.3311 0.6521 H 0 0 -0.4423 0.8531 1.3986 H 0 0 0.8827 -0.7841 -0.8220 H 0 0 -0.4630 -1.2720 0.2050 H 0 0 1.5177 -2.4177 0.9325 H 0 0 3.2115 -1.7399 2.7779 H 0 0 0.0446 -1.5790 2.6498 H 0 0 0.9679 -0.2524 2.8449 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 37 > 4.10648 > 4.37743 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.6979 0.1268 -2.5450 C 0 0 -1.1098 -0.4700 -1.2068 C 0 0 -1.3455 0.5808 -0.1174 C 0 0 -0.0898 1.3243 0.3540 C 0 0 0.5366 0.7735 1.6451 C 0 0 1.0769 -0.6596 1.5569 C 0 0 3 0 0 0 2.2290 -0.7907 0.5780 C 0 0 2.3735 -2.0632 0.1229 O 0 0 2.9715 0.1221 0.2405 O 0 0 1.6004 -1.0880 2.8542 N 0 0 -0.6418 -0.6603 -3.3041 H 0 0 -1.4252 0.8710 -2.8845 H 0 0 0.2847 0.6034 -2.4909 H 0 0 -0.3607 -1.2014 -0.8924 H 0 0 -2.0446 -1.0246 -1.3542 H 0 0 -2.0575 1.3187 -0.5092 H 0 0 -1.8416 0.1070 0.7381 H 0 0 0.6626 1.3868 -0.4372 H 0 0 -0.3826 2.3610 0.5677 H 0 0 1.3445 1.4567 1.9408 H 0 0 -0.2155 0.8286 2.4436 H 0 0 0.2683 -1.3352 1.2635 H 0 0 1.7304 -2.7096 0.4844 H 0 0 0.8558 -1.0494 3.5497 H 0 0 2.3114 -0.4307 3.1744 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 38 > 4.35644 > 4.62739 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.1261 -0.6018 -2.0846 C 0 0 -0.8098 -0.1598 -1.4627 C 0 0 -1.0316 0.9053 -0.3881 C 0 0 0.2701 1.4508 0.2122 C 0 0 0.6642 0.8270 1.5590 C 0 0 1.1567 -0.6217 1.4983 C 0 0 3 0 0 0 2.4997 -0.7109 0.8028 C 0 0 2.3487 -1.0822 -0.4936 O 0 0 3.5855 -0.4639 1.3090 O 0 0 1.3604 -1.1239 2.8602 N 0 0 -2.6397 0.2410 -2.5582 H 0 0 -2.7923 -1.0304 -1.3291 H 0 0 -1.9466 -1.3630 -2.8504 H 0 0 -0.3129 -1.0372 -1.0418 H 0 0 -0.1583 0.2360 -2.2504 H 0 0 -1.6893 0.5198 0.3998 H 0 0 -1.5648 1.7448 -0.8533 H 0 0 1.0947 1.3908 -0.5064 H 0 0 0.1151 2.5217 0.4008 H 0 0 1.4514 1.4570 1.9963 H 0 0 -0.1958 0.8994 2.2382 H 0 0 0.4311 -1.2775 1.0108 H 0 0 3.2094 -1.1311 -0.9615 H 0 0 0.4816 -1.0808 3.3751 H 0 0 1.6195 -2.1094 2.8256 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 39 > 4.7818 > 5.05275 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.5698 1.5627 -1.9280 C 0 0 -1.0592 0.1231 -1.9232 C 0 0 -1.5437 -0.3556 -0.5524 C 0 0 -0.5137 -0.2898 0.5816 C 0 0 0.7264 -1.1564 0.3247 C 0 0 1.7591 -1.1615 1.4620 C 0 0 3 0 0 0 2.3786 0.2080 1.6482 C 0 0 1.8871 0.8863 2.7129 O 0 0 3.2078 0.6835 0.8816 O 0 0 1.2274 -1.6569 2.7303 N 0 0 -0.3388 1.8773 -2.9509 H 0 0 0.3411 1.6784 -1.3332 H 0 0 -1.3329 2.2388 -1.5299 H 0 0 -0.2679 -0.5340 -2.2999 H 0 0 -1.8926 0.0363 -2.6310 H 0 0 -1.8989 -1.3890 -0.6509 H 0 0 -2.4160 0.2421 -0.2591 H 0 0 -0.2205 0.7514 0.7535 H 0 0 -1.0138 -0.6259 1.4973 H 0 0 0.4054 -2.1881 0.1313 H 0 0 1.2265 -0.8091 -0.5872 H 0 0 2.5817 -1.8323 1.1855 H 0 0 2.2862 1.7787 2.7932 H 0 0 0.4968 -1.0337 3.0709 H 0 0 0.7796 -2.5605 2.5820 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 40 > 4.78692 > 5.05787 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.7171 2.1716 -1.6036 C 0 0 -1.8668 0.8041 -0.9559 C 0 0 -0.5063 0.2002 -0.6025 C 0 0 -0.6637 -1.1722 0.0514 C 0 0 0.6568 -1.9124 0.3172 C 0 0 1.6548 -1.2709 1.2985 C 0 0 3 0 0 0 2.4633 -0.1404 0.6877 C 0 0 2.9524 0.7166 1.6190 O 0 0 2.7207 -0.0339 -0.5047 O 0 0 1.0168 -0.8229 2.5351 N 0 0 -2.7005 2.5847 -1.8487 H 0 0 -1.1359 2.1057 -2.5289 H 0 0 -1.2127 2.8717 -0.9298 H 0 0 -2.4781 0.8994 -0.0509 H 0 0 -2.4037 0.1388 -1.6421 H 0 0 0.0168 0.8828 0.0754 H 0 0 0.0980 0.1079 -1.5125 H 0 0 -1.2341 -1.0758 0.9828 H 0 0 -1.2701 -1.8075 -0.6075 H 0 0 1.1532 -2.0980 -0.6439 H 0 0 0.3914 -2.9026 0.7125 H 0 0 2.3951 -2.0357 1.5659 H 0 0 3.5020 1.4207 1.2135 H 0 0 0.4661 -1.5843 2.9302 H 0 0 0.3578 -0.0715 2.3366 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 41 > 4.86197 > 5.13292 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.8426 0.1694 -2.6437 C 0 0 -1.0057 -0.2344 -1.1867 C 0 0 -0.8723 0.9714 -0.2549 C 0 0 -0.9663 0.5943 1.2256 C 0 0 0.3724 0.4531 1.9682 C 0 0 1.2441 -0.7327 1.5269 C 0 0 3 0 0 0 2.1176 -0.4158 0.3244 C 0 0 2.4420 -1.5309 -0.3825 O 0 0 2.5257 0.6985 0.0242 O 0 0 2.1842 -1.0951 2.5892 N 0 0 -0.9556 -0.7038 -3.2938 H 0 0 -1.5963 0.9084 -2.9335 H 0 0 0.1482 0.5995 -2.8220 H 0 0 -1.9921 -0.6942 -1.0521 H 0 0 -0.2647 -1.0005 -0.9456 H 0 0 -1.6970 1.6591 -0.4838 H 0 0 0.0495 1.5263 -0.4578 H 0 0 -1.5209 1.3949 1.7333 H 0 0 -1.5640 -0.3157 1.3579 H 0 0 0.9268 1.3975 1.8991 H 0 0 0.1181 0.3302 3.0303 H 0 0 0.6025 -1.5917 1.3030 H 0 0 2.0767 -2.3696 -0.0289 H 0 0 1.6652 -1.3751 3.4209 H 0 0 2.7264 -0.2761 2.8645 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 42 > 4.86256 > 5.13351 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.8174 -0.2509 -2.1732 C 0 0 -0.8692 0.8995 -1.8719 C 0 0 0.1120 0.5994 -0.7349 C 0 0 -0.5772 0.3957 0.6155 C 0 0 0.3774 0.3786 1.8192 C 0 0 1.2707 -0.8679 1.9074 C 0 0 3 0 0 0 2.4292 -0.8735 0.9335 C 0 0 3.1238 0.2907 0.9426 O 0 0 2.7348 -1.8341 0.2386 O 0 0 1.8686 -0.9673 3.2399 N 0 0 -2.4293 -0.0135 -3.0494 H 0 0 -2.4964 -0.4403 -1.3366 H 0 0 -1.2640 -1.1710 -2.3857 H 0 0 -1.4500 1.7988 -1.6365 H 0 0 -0.2930 1.1232 -2.7778 H 0 0 0.6938 -0.2892 -1.0000 H 0 0 0.8153 1.4375 -0.6606 H 0 0 -1.2928 1.2130 0.7713 H 0 0 -1.1598 -0.5328 0.6053 H 0 0 -0.2542 0.4205 2.7174 H 0 0 0.9739 1.2992 1.8249 H 0 0 0.6650 -1.7631 1.7245 H 0 0 3.8817 0.2681 0.3204 H 0 0 2.3683 -1.8520 3.3260 H 0 0 1.1327 -0.9907 3.9450 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 43 > 4.95702 > 5.22797 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.0638 0.0446 -2.1312 C 0 0 -1.2005 1.1903 -1.6257 C 0 0 -0.1316 0.7512 -0.6206 C 0 0 -0.7194 0.1961 0.6780 C 0 0 0.3021 0.0181 1.8113 C 0 0 1.3150 -1.1146 1.5856 C 0 0 3 0 0 0 2.4130 -0.7866 0.5969 C 0 0 2.9959 0.4118 0.8465 O 0 0 2.7670 -1.5320 -0.3075 O 0 0 1.9971 -1.4583 2.8347 N 0 0 -2.7447 0.4030 -2.9099 H 0 0 -2.6732 -0.3822 -1.3293 H 0 0 -1.4479 -0.7520 -2.5602 H 0 0 -1.8407 1.9592 -1.1778 H 0 0 -0.7003 1.6554 -2.4835 H 0 0 0.5088 0.0013 -1.0959 H 0 0 0.4991 1.6188 -0.3921 H 0 0 -1.2153 -0.7627 0.4874 H 0 0 -1.4953 0.8848 1.0357 H 0 0 -0.2748 -0.2053 2.7193 H 0 0 0.8074 0.9733 2.0001 H 0 0 0.7916 -2.0060 1.2210 H 0 0 3.7167 0.6063 0.2104 H 0 0 1.3095 -1.7555 3.5265 H 0 0 2.4394 -0.6261 3.2246 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 44 > 5.25399 > 5.52494 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.9745 -0.9507 -1.1558 C 0 0 -0.9888 0.0996 -1.6436 C 0 0 -0.9957 1.3759 -0.8034 C 0 0 -0.5787 1.2264 0.6649 C 0 0 0.8911 0.8330 0.8719 C 0 0 1.1538 -0.6702 1.0458 C 0 0 3 0 0 0 2.6480 -0.9302 1.0526 C 0 0 3.1473 -0.8473 -0.2088 O 0 0 3.3371 -1.1763 2.0320 O 0 0 0.6165 -1.1669 2.3130 N 0 0 -1.7149 -1.3196 -0.1598 H 0 0 -2.9908 -0.5457 -1.1181 H 0 0 -1.9777 -1.8075 -1.8372 H 0 0 0.0193 -0.3238 -1.6909 H 0 0 -1.2551 0.3668 -2.6737 H 0 0 -2.0047 1.8071 -0.8304 H 0 0 -0.3395 2.1122 -1.2845 H 0 0 -0.7197 2.2115 1.1297 H 0 0 -1.2608 0.5528 1.1917 H 0 0 1.4962 1.2324 0.0480 H 0 0 1.2577 1.3502 1.7704 H 0 0 0.7158 -1.2589 0.2356 H 0 0 4.1146 -1.0092 -0.2284 H 0 0 -0.3955 -1.0537 2.3310 H 0 0 0.7860 -2.1698 2.3857 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 45 > 5.28421 > 5.55516 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.3562 1.5590 -2.3489 C 0 0 -0.5789 1.1889 -0.8904 C 0 0 -0.7285 -0.3227 -0.7171 C 0 0 -1.0350 -0.7448 0.7213 C 0 0 0.0307 -0.4273 1.7808 C 0 0 1.3129 -1.2643 1.6645 C 0 0 3 0 0 0 2.2555 -0.7983 0.5756 C 0 0 2.6066 0.5039 0.7161 O 0 0 2.6786 -1.5173 -0.3203 O 0 0 2.0607 -1.2069 2.9226 N 0 0 0.5556 1.0931 -2.7362 H 0 0 -1.1983 1.2361 -2.9692 H 0 0 -0.2544 2.6438 -2.4531 H 0 0 -1.4796 1.6956 -0.5250 H 0 0 0.2646 1.5636 -0.3029 H 0 0 -1.5567 -0.6671 -1.3501 H 0 0 0.1634 -0.8373 -1.0861 H 0 0 -1.9718 -0.2615 1.0280 H 0 0 -1.2348 -1.8237 0.7325 H 0 0 0.2524 0.6459 1.7861 H 0 0 -0.4324 -0.6406 2.7546 H 0 0 1.0535 -2.3110 1.4695 H 0 0 3.2239 0.7933 0.0109 H 0 0 2.9173 -1.7535 2.8444 H 0 0 2.3419 -0.2469 3.1183 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 46 > 5.34859 > 5.61954 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.3166 -0.4819 -0.2456 C 0 0 -1.3189 -0.3481 -1.3868 C 0 0 -0.6513 1.0266 -1.4441 C 0 0 0.7326 1.1196 -0.7884 C 0 0 0.7510 0.9902 0.7398 C 0 0 1.0299 -0.4274 1.2596 C 0 0 3 0 0 0 2.4754 -0.8289 1.0190 C 0 0 2.6176 -1.6361 -0.0640 O 0 0 3.4264 -0.4605 1.6976 O 0 0 0.8263 -0.4806 2.7108 N 0 0 -3.1221 0.2530 -0.3459 H 0 0 -1.8485 -0.3381 0.7303 H 0 0 -2.7695 -1.4785 -0.2579 H 0 0 -1.8727 -0.5014 -2.3217 H 0 0 -0.5710 -1.1463 -1.3385 H 0 0 -0.5127 1.2806 -2.5036 H 0 0 -1.3137 1.7984 -1.0342 H 0 0 1.1257 2.1154 -1.0342 H 0 0 1.4168 0.4074 -1.2604 H 0 0 1.5369 1.6589 1.1185 H 0 0 -0.1924 1.3736 1.1481 H 0 0 0.3627 -1.1680 0.8136 H 0 0 1.7887 -1.8582 -0.5385 H 0 0 -0.1417 -0.2422 2.9252 H 0 0 1.3942 0.2345 3.1652 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 47 > 5.89925 > 6.1702 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -2.1895 2.0819 -1.2805 C 0 0 -1.1479 0.9875 -1.4505 C 0 0 -0.8880 0.2517 -0.1350 C 0 0 0.1547 -0.8555 -0.3176 C 0 0 0.4296 -1.6505 0.9684 C 0 0 1.5949 -1.1536 1.8392 C 0 0 3 0 0 0 2.9218 -1.3157 1.1204 C 0 0 3.5538 -0.1450 0.8671 O 0 0 3.3754 -2.4012 0.7772 O 0 0 1.4143 0.2185 2.3049 N 0 0 -1.8606 2.8264 -0.5485 H 0 0 -2.3599 2.5941 -2.2327 H 0 0 -3.1441 1.6659 -0.9429 H 0 0 -1.4927 0.2789 -2.2125 H 0 0 -0.2159 1.4322 -1.8183 H 0 0 -1.8256 -0.1870 0.2280 H 0 0 -0.5592 0.9719 0.6201 H 0 0 1.0821 -0.4419 -0.7290 H 0 0 -0.2304 -1.5568 -1.0694 H 0 0 0.6532 -2.6845 0.6723 H 0 0 -0.4837 -1.7038 1.5747 H 0 0 1.6542 -1.7871 2.7327 H 0 0 4.4007 -0.2826 0.3916 H 0 0 2.1766 0.4689 2.9339 H 0 0 1.4773 0.8626 1.5176 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 48 > 6.24182 > 6.51277 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.3181 0.1663 -2.4269 C 0 0 -2.3188 0.6251 -1.3806 C 0 0 -1.6877 1.1727 -0.0970 C 0 0 -0.8818 0.1446 0.7063 C 0 0 0.6247 0.2177 0.4267 C 0 0 1.4218 -0.8880 1.1337 C 0 0 3 0 0 0 2.8603 -0.8887 0.6664 C 0 0 3.5044 0.2656 0.9712 O 0 0 3.3897 -1.8202 0.0746 O 0 0 1.4314 -0.7428 2.5868 N 0 0 -0.7765 -0.7246 -2.0961 H 0 0 -1.8381 -0.0925 -3.3550 H 0 0 -0.5944 0.9552 -2.6539 H 0 0 -2.9920 -0.2052 -1.1363 H 0 0 -2.9425 1.4136 -1.8192 H 0 0 -2.5112 1.5243 0.5380 H 0 0 -1.0773 2.0550 -0.3233 H 0 0 -1.2589 -0.8678 0.5207 H 0 0 -1.0456 0.3509 1.7710 H 0 0 0.9976 1.2053 0.7298 H 0 0 0.8110 0.1486 -0.6507 H 0 0 0.9932 -1.8647 0.8786 H 0 0 4.4353 0.2565 0.6622 H 0 0 0.4790 -0.7858 2.9457 H 0 0 1.9235 -1.5311 3.0063 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 49 > 6.5987 > 6.86965 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.8013 -0.3902 -2.1811 C 0 0 -1.7735 -0.1536 -1.0347 C 0 0 -1.5745 1.1950 -0.3403 C 0 0 -0.7152 1.1638 0.9304 C 0 0 0.7736 0.8710 0.7078 C 0 0 1.1741 -0.5950 0.9434 C 0 0 3 0 0 0 2.6211 -0.8354 0.5508 C 0 0 2.8985 -2.1580 0.4021 O 0 0 3.4610 0.0401 0.3886 O 0 0 1.0390 -0.9596 2.3515 N 0 0 -1.0091 -1.3547 -2.6555 H 0 0 -0.9043 0.3875 -2.9450 H 0 0 0.2378 -0.3998 -1.8461 H 0 0 -1.7232 -0.9768 -0.3141 H 0 0 -2.7857 -0.1756 -1.4579 H 0 0 -1.1812 1.9400 -1.0425 H 0 0 -2.5658 1.5586 -0.0386 H 0 0 -0.7887 2.1620 1.3822 H 0 0 -1.1547 0.4729 1.6587 H 0 0 1.3506 1.5036 1.3977 H 0 0 1.0753 1.1948 -0.2959 H 0 0 0.5428 -1.2459 0.3323 H 0 0 2.1419 -2.7610 0.5640 H 0 0 1.6441 -0.3744 2.9261 H 0 0 1.3395 -1.9223 2.4960 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 50 > 6.88237 > 7.15332 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.4678 0.3738 -2.1960 C 0 0 -1.5331 0.9037 -1.2483 C 0 0 -1.6692 0.0968 0.0466 C 0 0 -0.8360 0.6170 1.2231 C 0 0 0.6859 0.5232 1.0821 C 0 0 1.2415 -0.8881 0.8498 C 0 0 3 0 0 0 2.7361 -0.8188 0.6241 C 0 0 3.4256 -0.5535 1.7615 O 0 0 3.2686 -0.9477 -0.4708 O 0 0 0.9917 -1.7843 1.9765 N 0 0 -0.4948 0.9322 -3.1375 H 0 0 0.5376 0.4765 -1.7833 H 0 0 -0.6388 -0.6822 -2.4279 H 0 0 -1.3485 1.9615 -1.0301 H 0 0 -2.4923 0.8575 -1.7792 H 0 0 -2.7202 0.1598 0.3592 H 0 0 -1.4766 -0.9667 -0.1317 H 0 0 -1.0992 1.6673 1.4029 H 0 0 -1.1450 0.0779 2.1271 H 0 0 1.0180 1.1890 0.2767 H 0 0 1.1324 0.9432 1.9943 H 0 0 0.8018 -1.3339 -0.0483 H 0 0 4.3906 -0.4916 1.5971 H 0 0 1.3404 -2.7166 1.7557 H 0 0 -0.0118 -1.8881 2.1186 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 51 > 6.94612 > 7.21707 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -1.1436 -0.3005 -2.0905 C 0 0 -1.4276 0.9783 -1.3235 C 0 0 -0.5852 1.1659 -0.0579 C 0 0 -0.8495 0.1447 1.0522 C 0 0 0.0303 -1.1170 1.0611 C 0 0 1.5238 -0.9549 1.3992 C 0 0 3 0 0 0 2.3659 -0.4137 0.2616 C 0 0 2.2959 -1.2338 -0.8191 O 0 0 3.0519 0.5985 0.2880 O 0 0 1.7635 -0.1326 2.5836 N 0 0 -1.4991 -1.1786 -1.5448 H 0 0 -0.0740 -0.4147 -2.2895 H 0 0 -1.6657 -0.2833 -3.0528 H 0 0 -1.2350 1.8290 -1.9887 H 0 0 -2.4934 1.0185 -1.0692 H 0 0 0.4729 1.2191 -0.3204 H 0 0 -0.8408 2.1561 0.3424 H 0 0 -1.9003 -0.1692 1.0056 H 0 0 -0.7454 0.6507 2.0197 H 0 0 -0.0745 -1.6466 0.1096 H 0 0 -0.3993 -1.7882 1.8181 H 0 0 1.9326 -1.9493 1.6205 H 0 0 2.8467 -0.9055 -1.5614 H 0 0 1.4619 0.8254 2.4108 H 0 0 1.1929 -0.4732 3.3566 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 52 > 7.30887 > 7.57982 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 -0.6612 -0.6913 -2.0775 C 0 0 -1.6552 -0.3491 -0.9779 C 0 0 -1.4893 1.0743 -0.4435 C 0 0 -0.7013 1.1972 0.8672 C 0 0 0.7989 0.8939 0.7658 C 0 0 1.2063 -0.5444 1.1212 C 0 0 3 0 0 0 2.6833 -0.7424 0.8348 C 0 0 2.8966 -0.8583 -0.5021 O 0 0 3.5819 -0.7908 1.6627 O 0 0 0.9977 -0.8292 2.5417 N 0 0 0.3721 -0.6080 -1.7357 H 0 0 -0.8211 -1.7174 -2.4233 H 0 0 -0.7880 -0.0245 -2.9368 H 0 0 -2.6607 -0.4427 -1.4071 H 0 0 -1.5973 -1.0829 -0.1672 H 0 0 -1.0548 1.7308 -1.2069 H 0 0 -2.4940 1.4694 -0.2427 H 0 0 -1.1852 0.5986 1.6456 H 0 0 -0.7994 2.2420 1.1919 H 0 0 1.1616 1.1612 -0.2345 H 0 0 1.3279 1.5745 1.4487 H 0 0 0.6462 -1.2824 0.5405 H 0 0 3.8470 -0.9840 -0.7094 H 0 0 0.0080 -0.7590 2.7709 H 0 0 1.2609 -1.7946 2.7382 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 53 > 7.66591 > 7.93686 > BEST > 54 > MMFF $$$$ APBD36 SciTegic09011323123D 25 24 0 0 1 0 999 V2000 0.0449 1.7910 -1.3347 C 0 0 -1.1604 0.8700 -1.4081 C 0 0 -0.9297 -0.5312 -0.8334 C 0 0 -1.1251 -0.6597 0.6802 C 0 0 0.0219 -0.2125 1.5960 C 0 0 1.2518 -1.1334 1.5736 C 0 0 3 0 0 0 2.1698 -0.9015 0.3939 C 0 0 2.6298 0.3731 0.3383 O 0 0 2.4834 -1.7665 -0.4135 O 0 0 2.0743 -0.9337 2.7699 N 0 0 0.9306 1.3178 -1.7695 H 0 0 -0.1537 2.7086 -1.8985 H 0 0 0.2705 2.0865 -0.3090 H 0 0 -2.0225 1.3462 -0.9275 H 0 0 -1.4210 0.7576 -2.4682 H 0 0 -1.6849 -1.1818 -1.2958 H 0 0 0.0344 -0.9305 -1.1563 H 0 0 -1.3423 -1.7124 0.9046 H 0 0 -2.0289 -0.1059 0.9651 H 0 0 0.2960 0.8258 1.3945 H 0 0 -0.3888 -0.2154 2.6157 H 0 0 0.9351 -2.1824 1.5537 H 0 0 3.2288 0.5117 -0.4260 H 0 0 1.5210 -1.1414 3.6007 H 0 0 2.3320 0.0501 2.8483 H 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 6 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 8 23 1 0 10 24 1 0 10 25 1 0 M END > APBD36 > 40 > 54 > 9.02971 > 9.30066 > BEST > 54 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7292 -3.9779 3.4645 N 0 0 -4.1838 -2.7044 3.3905 C 0 0 -2.4571 -4.2448 3.0494 C 0 0 -3.5428 -1.6054 2.9485 N 0 0 -1.7014 -3.1639 2.5686 C 0 0 -2.2988 -1.9119 2.5492 C 0 0 -0.4149 -3.0921 2.0902 N 0 0 -0.2314 -1.8240 1.7900 C 0 0 -1.3463 -1.0693 2.0420 N 0 0 -1.9473 -5.5284 3.1080 N 0 0 3.4866 -0.8118 -4.7566 P 0 0 2.0971 -0.1370 -5.2255 O 0 0 0.9057 0.5243 -4.3583 P 0 0 1.5975 1.8287 -3.7041 O 0 0 0.9915 2.9441 -2.7040 P 0 0 0.1175 1.7931 0.9375 C 0 0 3 0 0 0 -0.8087 0.7343 0.6303 O 0 0 -0.3849 2.4093 2.2312 C 0 0 3 0 0 0 -1.4909 0.3614 1.8418 C 0 0 3 0 0 0 -0.8903 1.1897 2.9703 C 0 0 3 0 0 0 0.1661 2.7736 -0.2238 C 0 0 0.7532 2.1123 -1.3390 O 0 0 2.2758 3.8698 -2.3750 O 0 0 -0.2010 3.6806 -3.2401 O 0 0 -0.0733 1.1414 -5.4867 O 0 0 0.2443 -0.4082 -3.3867 O 0 0 3.0178 -2.1252 -3.9385 O 0 0 4.4279 0.0885 -4.0124 O 0 0 4.0851 -1.4310 -6.1249 O 0 0 -1.8702 1.5528 3.9273 O 0 0 0.6522 3.0462 2.9528 O 0 0 -5.2012 -2.5508 3.7340 H 0 0 0.6815 -1.4017 1.3925 H 0 0 -2.5218 -6.2794 3.4661 H 0 0 -1.0056 -5.7230 2.7954 H 0 0 1.1059 1.3346 1.0715 H 0 0 -1.1954 3.1299 2.0677 H 0 0 -2.5570 0.5714 1.6962 H 0 0 -0.0738 0.6788 3.4949 H 0 0 0.7706 3.6505 0.0267 H 0 0 -0.8414 3.0943 -0.5084 H 0 0 2.1494 4.6879 -1.8489 H 0 0 -0.9308 1.5278 -5.2084 H 0 0 2.6938 -2.0192 -3.0189 H 0 0 4.5321 -0.8324 -6.7605 H 0 0 -2.2243 0.7311 4.3082 H 0 0 0.9860 3.7766 2.4051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 1 > 0 > -15.3631 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.9087 2.5999 2.8044 N 0 0 4.0148 1.5893 2.9202 C 0 0 4.5027 3.7731 2.2384 C 0 0 2.7209 1.5627 2.5467 N 0 0 3.1678 3.8487 1.8121 C 0 0 2.3626 2.7345 1.9989 C 0 0 2.4599 4.8611 1.2103 N 0 0 1.2503 4.3741 1.0330 C 0 0 1.1372 3.0931 1.5047 N 0 0 5.3793 4.8322 2.0960 N 0 0 -3.9017 8.9543 4.2576 P 0 0 -4.7465 8.7344 2.8998 O 0 0 -4.6476 7.5800 1.7743 P 0 0 -5.1009 6.2477 2.5658 O 0 0 -5.2898 4.7281 2.0503 P 0 0 -2.1303 2.9053 0.6373 C 0 0 3 0 0 0 -1.2040 3.0778 1.7253 O 0 0 -1.7754 1.5670 0.0150 C 0 0 3 0 0 0 -0.0491 2.2566 1.4719 C 0 0 3 0 0 0 -0.2662 1.5743 0.1270 C 0 0 3 0 0 0 -3.5526 2.9745 1.1696 C 0 0 -3.7905 4.3028 1.6228 O 0 0 -5.5522 3.9129 3.4219 O 0 0 -6.3430 4.5533 0.9960 O 0 0 -5.9074 7.8961 0.8123 O 0 0 -3.3224 7.4940 1.0762 O 0 0 -2.4074 9.2757 3.7310 O 0 0 -3.9870 7.8441 5.2628 O 0 0 -4.4151 10.3908 4.7929 O 0 0 0.2429 0.2519 0.1273 O 0 0 -2.1830 1.4855 -1.3374 O 0 0 4.3933 0.6806 3.3755 H 0 0 0.4262 4.9018 0.5724 H 0 0 6.3347 4.7371 2.4129 H 0 0 5.0740 5.7013 1.6791 H 0 0 -1.9641 3.7294 -0.0689 H 0 0 -2.2033 0.7200 0.5650 H 0 0 0.0284 1.5365 2.2948 H 0 0 0.1905 2.1149 -0.7110 H 0 0 -3.6894 2.2955 2.0173 H 0 0 -4.2763 2.7298 0.3861 H 0 0 -5.7814 2.9606 3.3712 H 0 0 -6.0199 7.3710 -0.0085 H 0 0 -1.8402 8.5325 3.4342 H 0 0 -5.2762 10.4432 5.2597 H 0 0 1.1995 0.3079 0.2928 H 0 0 -3.1523 1.5573 -1.3572 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 2 > 0.11999 > -15.24311 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8393 3.1868 -2.3996 N 0 0 0.9386 2.4299 -1.7298 C 0 0 3.0360 2.6293 -2.7436 C 0 0 1.0465 1.1484 -1.3304 N 0 0 3.2499 1.2930 -2.3707 C 0 0 2.2368 0.6387 -1.6839 C 0 0 4.3226 0.4559 -2.5629 N 0 0 3.9717 -0.6833 -2.0061 C 0 0 2.7185 -0.6228 -1.4551 N 0 0 3.9874 3.3604 -3.4302 N 0 0 -4.1717 0.8169 -0.8684 P 0 0 -4.1349 1.4667 0.6069 O 0 0 -2.9687 1.6624 1.7040 P 0 0 -2.2747 0.2107 1.7940 O 0 0 -2.7045 -1.1461 2.5535 P 0 0 0.1198 -1.6067 0.5148 C 0 0 3 0 0 0 1.5071 -1.2390 0.4648 O 0 0 -0.0432 -2.7520 -0.4735 C 0 0 3 0 0 0 2.0569 -1.7211 -0.7749 C 0 0 3 0 0 0 0.9130 -2.3376 -1.5709 C 0 0 3 0 0 0 -0.2685 -1.9598 1.9441 C 0 0 -1.6558 -2.2553 2.0147 O 0 0 -2.2443 -0.8888 4.0827 O 0 0 -4.1452 -1.5364 2.3962 O 0 0 -1.8602 2.5491 0.9302 O 0 0 -3.4143 2.2285 3.0199 O 0 0 -2.8951 1.4580 -1.6256 O 0 0 -5.4688 1.0019 -1.6011 O 0 0 -3.7440 -0.7274 -0.6675 O 0 0 1.3449 -3.4645 -2.3135 O 0 0 -1.3657 -2.8522 -0.9658 O 0 0 0.0056 2.9242 -1.4825 H 0 0 4.5793 -1.5775 -1.9718 H 0 0 4.8730 2.9441 -3.6838 H 0 0 3.7950 4.3204 -3.6820 H 0 0 -0.4742 -0.7471 0.1815 H 0 0 0.2478 -3.7193 -0.0468 H 0 0 2.8242 -2.4646 -0.5264 H 0 0 0.4365 -1.6349 -2.2649 H 0 0 0.2892 -2.8369 2.2900 H 0 0 -0.0094 -1.1426 2.6266 H 0 0 -2.8126 -0.3364 4.6606 H 0 0 -2.0108 3.5134 0.8319 H 0 0 -2.0057 1.3485 -1.2271 H 0 0 -4.4169 -1.3691 -0.3553 H 0 0 2.0127 -3.1555 -2.9493 H 0 0 -1.9495 -3.0139 -0.2051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 3 > 0.340769999999999 > -15.02233 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4455 2.8386 -1.6253 N 0 0 -2.5496 1.4942 -1.5049 C 0 0 -1.2028 3.3945 -1.7162 C 0 0 -1.5669 0.5756 -1.4620 N 0 0 -0.1065 2.5194 -1.6802 C 0 0 -0.3638 1.1617 -1.5589 C 0 0 1.2464 2.7508 -1.7486 N 0 0 1.8005 1.5589 -1.6865 C 0 0 0.8669 0.5627 -1.5773 N 0 0 -1.0463 4.7626 -1.8348 N 0 0 -1.5028 3.1422 2.1981 P 0 0 -1.3972 1.5366 2.0541 O 0 0 -0.3391 0.5037 2.7047 P 0 0 -0.7864 -0.9309 2.1066 O 0 0 -0.3940 -2.4216 2.5970 P 0 0 -0.2424 -2.5717 -0.7873 C 0 0 3 0 0 0 0.5160 -1.4214 -0.3762 O 0 0 0.3259 -2.9706 -2.1416 C 0 0 3 0 0 0 1.1626 -0.8565 -1.5280 C 0 0 3 0 0 0 0.6762 -1.6298 -2.7459 C 0 0 3 0 0 0 -0.1045 -3.6775 0.2500 C 0 0 -0.8762 -3.4102 1.4145 O 0 0 1.2229 -2.4234 2.5586 O 0 0 -0.9675 -2.7641 3.9432 O 0 0 1.0367 0.8218 1.9185 O 0 0 -0.2393 0.5544 4.2011 O 0 0 -2.9399 3.4935 1.5478 O 0 0 -0.3496 3.9224 1.6401 O 0 0 -1.7627 3.3679 3.7783 O 0 0 1.7007 -1.7678 -3.7157 O 0 0 -0.6294 -3.6480 -2.9368 O 0 0 -3.5605 1.1080 -1.4326 H 0 0 2.8629 1.3592 -1.7208 H 0 0 -1.8620 5.3593 -1.8549 H 0 0 -0.1245 5.1727 -1.8991 H 0 0 -1.2935 -2.2679 -0.8655 H 0 0 1.2187 -3.6016 -2.0528 H 0 0 2.2447 -0.9650 -1.3859 H 0 0 -0.1944 -1.1792 -3.2360 H 0 0 0.9398 -3.8421 0.5319 H 0 0 -0.4848 -4.6201 -0.1569 H 0 0 1.6829 -2.1103 1.7510 H 0 0 1.5571 1.6126 2.1749 H 0 0 -3.0215 3.5477 0.5723 H 0 0 -1.0030 3.3094 4.3959 H 0 0 1.9468 -0.8736 -4.0080 H 0 0 -0.8682 -4.4692 -2.4747 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 4 > 0.43493 > -14.92817 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5633 1.0119 -7.2588 N 0 0 -0.5683 0.1082 -6.2503 C 0 0 -0.0900 2.2674 -7.0107 C 0 0 -0.1589 0.2648 -4.9765 N 0 0 0.3631 2.5350 -5.7097 C 0 0 0.2957 1.5115 -4.7757 C 0 0 0.8924 3.6707 -5.1448 N 0 0 1.1441 3.3455 -3.8947 C 0 0 0.7925 2.0507 -3.6196 N 0 0 -0.0626 3.2243 -8.0076 N 0 0 0.1562 -2.8587 -0.1102 P 0 0 -0.2957 -1.7182 0.9391 O 0 0 -0.4161 -1.7527 2.5480 P 0 0 -0.8797 -0.2610 2.9563 O 0 0 -0.0453 1.1226 2.9766 P 0 0 1.6913 2.2911 -0.3457 C 0 0 3 0 0 0 0.6006 2.2667 -1.2835 O 0 0 2.4665 1.0048 -0.5906 C 0 0 3 0 0 0 0.9423 1.3615 -2.3511 C 0 0 3 0 0 0 2.3632 0.8748 -2.0952 C 0 0 3 0 0 0 1.1564 2.4541 1.0700 C 0 0 0.3803 1.3176 1.4287 O 0 0 -1.1898 2.2423 3.2023 O 0 0 1.0855 1.1640 3.9622 O 0 0 -1.7411 -2.6418 2.8080 O 0 0 0.8109 -2.2425 3.2604 O 0 0 1.7609 -2.9222 0.0682 O 0 0 -0.5586 -4.1704 0.0248 O 0 0 -0.0288 -2.1341 -1.5429 O 0 0 2.5207 -0.4690 -2.5149 O 0 0 3.8083 1.0999 -0.1522 O 0 0 -0.9544 -0.8732 -6.5040 H 0 0 1.5785 4.0020 -3.1531 H 0 0 -0.3978 2.9917 -8.9323 H 0 0 0.2888 4.1538 -7.8214 H 0 0 2.3077 3.1678 -0.5828 H 0 0 2.0119 0.1359 -0.1019 H 0 0 0.2139 0.5434 -2.3297 H 0 0 3.1195 1.4821 -2.6069 H 0 0 0.5110 3.3359 1.1346 H 0 0 1.9855 2.5638 1.7763 H 0 0 -1.5546 2.3710 4.1037 H 0 0 -2.5803 -2.3784 2.3739 H 0 0 2.1329 -3.3929 0.8441 H 0 0 0.1117 -2.6568 -2.3608 H 0 0 3.3963 -0.7669 -2.2145 H 0 0 4.2207 1.8608 -0.5952 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 5 > 0.477089999999999 > -14.88601 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7996 3.1974 -0.5607 N 0 0 5.8834 1.9985 0.0631 C 0 0 4.6137 3.5586 -1.1300 C 0 0 4.9284 1.0609 0.2173 N 0 0 3.5509 2.6489 -1.0250 C 0 0 3.7798 1.4562 -0.3537 C 0 0 2.2556 2.7088 -1.4793 N 0 0 1.7057 1.5788 -1.0905 C 0 0 2.5867 0.7873 -0.4007 N 0 0 4.4774 4.7717 -1.7779 N 0 0 -5.4396 2.2116 1.8564 P 0 0 -4.7338 0.7870 2.1383 O 0 0 -4.2641 -0.4030 1.1546 P 0 0 -3.6774 -1.5085 2.1758 O 0 0 -3.0785 -2.9867 1.9160 P 0 0 0.1536 -1.3734 0.4463 C 0 0 3 0 0 0 1.0876 -0.4060 0.9456 O 0 0 0.9975 -2.4454 -0.2249 C 0 0 3 0 0 0 2.3016 -0.5124 0.1785 C 0 0 3 0 0 0 2.0911 -1.6108 -0.8584 C 0 0 3 0 0 0 -0.7112 -1.8837 1.5873 C 0 0 -1.7239 -2.7329 1.0699 O 0 0 -2.5562 -3.4378 3.3788 O 0 0 -4.0467 -3.9416 1.2808 O 0 0 -5.6546 -1.0614 0.6586 O 0 0 -3.3255 0.0017 0.0567 O 0 0 -4.4483 2.9250 0.7983 O 0 0 -5.7301 3.0101 3.0931 O 0 0 -6.7350 1.8297 0.9691 O 0 0 3.2800 -2.3611 -1.0398 O 0 0 0.2725 -3.1606 -1.2066 O 0 0 6.8492 1.7639 0.4973 H 0 0 0.6825 1.2836 -1.2791 H 0 0 3.5972 5.0360 -2.1993 H 0 0 5.2667 5.4010 -1.8317 H 0 0 -0.4895 -0.8836 -0.2968 H 0 0 1.4197 -3.1593 0.4925 H 0 0 3.1103 -0.7566 0.8766 H 0 0 1.7847 -1.2228 -1.8371 H 0 0 -1.1575 -1.0368 2.1198 H 0 0 -0.1121 -2.4401 2.3163 H 0 0 -2.2740 -4.3673 3.5145 H 0 0 -6.1728 -0.6056 -0.0384 H 0 0 -4.6076 3.8622 0.5568 H 0 0 -7.3951 2.5269 0.7684 H 0 0 3.0647 -3.1119 -1.6191 H 0 0 -0.4727 -3.5965 -0.7591 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 6 > 0.501749999999999 > -14.86135 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 6.1539 -0.4345 N 0 0 3.2891 5.3231 -1.3757 C 0 0 2.0374 5.6216 0.5777 C 0 0 3.1666 3.9852 -1.4720 N 0 0 1.8489 4.2312 0.5694 C 0 0 2.4298 3.5038 -0.4587 C 0 0 1.1645 3.3990 1.4218 N 0 0 1.3227 2.1914 0.9225 C 0 0 2.0838 2.2002 -0.2154 N 0 0 1.4982 6.4293 1.5613 N 0 0 -5.2565 -3.8457 1.0598 P 0 0 -3.6601 -3.8622 1.2998 O 0 0 -2.6090 -2.7031 1.6950 P 0 0 -1.1837 -3.4619 1.6472 O 0 0 -0.4044 -4.2092 0.4453 P 0 0 1.6612 -1.1242 -0.8625 C 0 0 3 0 0 0 2.4688 -0.1236 -0.2224 O 0 0 0.6747 -0.3654 -1.7453 C 0 0 3 0 0 0 2.4617 1.0620 -1.0380 C 0 0 3 0 0 0 1.5074 0.8139 -2.2069 C 0 0 3 0 0 0 1.0578 -2.0347 0.1953 C 0 0 0.2432 -3.0136 -0.4313 O 0 0 0.8602 -4.8894 1.1907 O 0 0 -1.2495 -5.1740 -0.3346 O 0 0 -2.5751 -1.7525 0.3884 O 0 0 -2.8913 -1.9930 2.9860 O 0 0 -5.8350 -3.1477 2.3975 O 0 0 -5.8453 -5.1874 0.7371 O 0 0 -5.4620 -2.7167 -0.0779 O 0 0 2.2819 0.4421 -3.3442 O 0 0 -0.4307 0.1250 -0.9988 O 0 0 3.8720 5.8009 -2.1556 H 0 0 0.9081 1.2860 1.3442 H 0 0 0.9460 6.0319 2.3093 H 0 0 1.6570 7.4271 1.5317 H 0 0 2.3282 -1.7124 -1.5066 H 0 0 0.2985 -0.9834 -2.5668 H 0 0 3.4922 1.2340 -1.3704 H 0 0 0.9159 1.6965 -2.4722 H 0 0 0.4657 -1.4641 0.9188 H 0 0 1.8601 -2.5238 0.7585 H 0 0 1.4109 -5.5326 0.6956 H 0 0 -3.3104 -1.1195 0.2449 H 0 0 -6.8055 -3.1225 2.5375 H 0 0 -6.3524 -2.5982 -0.4721 H 0 0 1.6606 0.2351 -4.0631 H 0 0 -0.9853 -0.6375 -0.7616 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 7 > 0.52745 > -14.83565 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4889 4.4730 1.0312 N 0 0 -0.7363 3.8879 1.9928 C 0 0 -1.5817 3.8666 -0.1876 C 0 0 -0.0308 2.7421 1.9300 N 0 0 -0.8797 2.6636 -0.3583 C 0 0 -0.1503 2.1793 0.7175 C 0 0 -0.7680 1.8195 -1.4360 N 0 0 0.0089 0.8403 -1.0244 C 0 0 0.4068 1.0086 0.2751 N 0 0 -2.3406 4.4226 -1.2002 N 0 0 -3.8909 0.1845 0.4103 P 0 0 -2.7004 -0.8799 0.1915 O 0 0 -2.5790 -2.1657 -0.7754 P 0 0 -1.1056 -2.7421 -0.4803 O 0 0 -0.3224 -4.0628 -0.9669 P 0 0 2.2338 -1.8724 0.3305 C 0 0 3 0 0 0 0.9840 -1.2332 0.6437 O 0 0 3.2074 -0.7425 0.0111 C 0 0 3 0 0 0 1.2357 0.1148 1.0664 C 0 0 3 0 0 0 2.7353 0.3702 0.9256 C 0 0 3 0 0 0 2.0104 -2.8731 -0.7960 C 0 0 1.1607 -3.9215 -0.3327 O 0 0 -0.9911 -5.2432 -0.0874 O 0 0 -0.3542 -4.3022 -2.4488 O 0 0 -3.5610 -3.2520 -0.0916 O 0 0 -2.8629 -1.8887 -2.2228 O 0 0 -3.3824 1.0701 1.6637 O 0 0 -4.2514 0.9894 -0.8040 O 0 0 -5.1097 -0.6730 1.0335 O 0 0 3.3577 0.2100 2.1979 O 0 0 3.0788 -0.3316 -1.3440 O 0 0 -0.6980 4.4137 2.9407 H 0 0 0.3032 -0.0110 -1.6225 H 0 0 -2.8338 5.2896 -1.0371 H 0 0 -2.4102 3.9690 -2.1011 H 0 0 2.5420 -2.3948 1.2448 H 0 0 4.2432 -1.0527 0.1823 H 0 0 0.8968 0.1943 2.1057 H 0 0 2.9735 1.3723 0.5542 H 0 0 1.5516 -2.3962 -1.6687 H 0 0 2.9579 -3.3252 -1.1041 H 0 0 -1.0037 -5.1565 0.8894 H 0 0 -3.4299 -3.4801 0.8532 H 0 0 -3.1319 0.6146 2.4953 H 0 0 -5.6640 -1.2141 0.4319 H 0 0 3.0149 0.9105 2.7790 H 0 0 3.6831 0.4179 -1.4802 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 8 > 0.660039999999999 > -14.70306 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6123 0.8285 -1.8126 N 0 0 1.4543 0.1388 -1.9288 C 0 0 3.2465 0.8422 -0.6055 C 0 0 0.7999 -0.5688 -0.9898 N 0 0 2.6418 0.1331 0.4442 C 0 0 1.4500 -0.5284 0.1825 C 0 0 3.0161 -0.0425 1.7539 N 0 0 2.0703 -0.7891 2.2807 C 0 0 1.0952 -1.1102 1.3698 N 0 0 4.4315 1.5334 -0.4362 N 0 0 0.5676 3.5162 1.5594 P 0 0 -0.3853 2.4096 0.8696 O 0 0 -1.3968 2.5207 -0.3838 P 0 0 -2.1008 1.0701 -0.4151 O 0 0 -3.3160 0.4825 -1.2990 P 0 0 -1.8293 -2.4770 0.2419 C 0 0 3 0 0 0 -1.2060 -1.3955 0.9574 O 0 0 -0.7342 -3.5089 0.0369 C 0 0 3 0 0 0 -0.0725 -1.9160 1.6784 C 0 0 3 0 0 0 0.0261 -3.4040 1.3415 C 0 0 3 0 0 0 -2.4255 -1.9724 -1.0643 C 0 0 -3.4657 -1.0426 -0.7758 O 0 0 -4.6197 1.2078 -0.6757 O 0 0 -3.1629 0.6324 -2.7843 O 0 0 -2.5679 3.4920 0.1625 O 0 0 -0.7719 2.9461 -1.6793 O 0 0 1.6917 3.7966 0.4334 O 0 0 -0.1522 4.7323 2.0625 O 0 0 1.3600 2.6716 2.6857 O 0 0 1.3567 -3.8686 1.2283 O 0 0 -1.2834 -4.7990 -0.1541 O 0 0 0.9920 0.1615 -2.9096 H 0 0 2.0371 -1.1271 3.3076 H 0 0 4.8987 1.5443 0.4603 H 0 0 4.8339 2.0340 -1.2167 H 0 0 -2.6335 -2.8666 0.8796 H 0 0 -0.0908 -3.2731 -0.8183 H 0 0 -0.2776 -1.7816 2.7471 H 0 0 -0.4706 -3.9971 2.1196 H 0 0 -1.6653 -1.4924 -1.6882 H 0 0 -2.8645 -2.7971 -1.6340 H 0 0 -4.8076 2.1378 -0.9243 H 0 0 -2.4012 4.4577 0.2028 H 0 0 2.3497 4.5076 0.5865 H 0 0 1.9477 3.1476 3.3101 H 0 0 1.3207 -4.7961 0.9391 H 0 0 -0.5446 -5.4303 -0.1818 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 9 > 0.677159999999999 > -14.68594 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1834 -4.4290 3.4552 N 0 0 0.3045 -3.4451 3.7607 C 0 0 2.0410 -4.2405 2.4107 C 0 0 0.1374 -2.2494 3.1637 N 0 0 1.9476 -3.0230 1.7184 C 0 0 0.9973 -2.1059 2.1435 C 0 0 2.6496 -2.5283 0.6452 N 0 0 2.1396 -1.3357 0.4228 C 0 0 1.1324 -1.0355 1.3011 N 0 0 2.9580 -5.2145 2.0622 N 0 0 -2.5270 -1.3818 -1.5436 P 0 0 -3.1556 0.0491 -1.1415 O 0 0 -3.9515 1.1534 -2.0095 P 0 0 -2.9777 1.5068 -3.2433 O 0 0 -1.7625 2.5524 -3.4171 P 0 0 0.3912 1.9440 -0.1994 C 0 0 3 0 0 0 0.0189 0.5684 -0.0017 O 0 0 0.5396 2.5337 1.1929 C 0 0 3 0 0 0 0.3586 0.1908 1.3438 C 0 0 3 0 0 0 1.1090 1.3621 1.9622 C 0 0 3 0 0 0 -0.6756 2.6333 -1.0349 C 0 0 -0.6323 2.0998 -2.3544 O 0 0 -1.1197 2.1173 -4.8369 O 0 0 -2.1666 3.9970 -3.3491 O 0 0 -5.1384 0.3026 -2.7049 O 0 0 -4.4298 2.3420 -1.2272 O 0 0 -1.2399 -1.0060 -2.4466 O 0 0 -3.4827 -2.3319 -2.2048 O 0 0 -1.8722 -1.9452 -0.1789 O 0 0 0.8314 1.4862 3.3460 O 0 0 1.4306 3.6329 1.2090 O 0 0 -0.3523 -3.6491 4.5995 H 0 0 2.4596 -0.6527 -0.3524 H 0 0 2.9968 -6.0770 2.5882 H 0 0 3.5919 -5.0719 1.2876 H 0 0 1.3459 1.9501 -0.7408 H 0 0 -0.4193 2.8515 1.6202 H 0 0 -0.5783 -0.0209 1.8722 H 0 0 2.1963 1.2968 1.8352 H 0 0 -0.4911 3.7104 -1.0917 H 0 0 -1.6708 2.4587 -0.6166 H 0 0 -0.8417 1.1852 -4.9634 H 0 0 -4.9062 -0.4881 -3.2368 H 0 0 -0.5599 -0.4053 -2.0737 H 0 0 -2.4541 -2.3645 0.4900 H 0 0 1.1340 0.6695 3.7784 H 0 0 1.0496 4.3282 0.6463 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 10 > 0.8986 > -14.4645 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7369 0.9252 0.2879 N 0 0 4.2751 0.1378 1.2879 C 0 0 3.9406 1.1380 -0.7994 C 0 0 3.0915 -0.4986 1.3811 N 0 0 2.6830 0.5153 -0.8024 C 0 0 2.3409 -0.2623 0.2940 C 0 0 1.6635 0.5268 -1.7227 N 0 0 0.7193 -0.2240 -1.1966 C 0 0 1.0784 -0.7224 0.0273 N 0 0 4.3652 1.9375 -1.8438 N 0 0 0.5832 3.5915 0.5644 P 0 0 -0.5818 2.4823 0.4639 O 0 0 -2.0158 2.5001 -0.2750 P 0 0 -2.6338 1.0459 0.0308 O 0 0 -4.0679 0.3747 -0.2641 P 0 0 -1.8657 -2.3896 0.4666 C 0 0 3 0 0 0 -1.1017 -1.2021 0.7416 O 0 0 -0.8714 -3.3996 -0.0993 C 0 0 3 0 0 0 0.2786 -1.5557 0.9094 C 0 0 3 0 0 0 0.4073 -3.0530 0.6369 C 0 0 3 0 0 0 -3.0268 -2.0268 -0.4498 C 0 0 -3.9199 -1.1559 0.2429 O 0 0 -5.0329 1.0429 0.8479 O 0 0 -4.5546 0.5265 -1.6763 O 0 0 -2.9038 3.4952 0.6377 O 0 0 -1.9648 2.8635 -1.7302 O 0 0 1.6275 2.9502 1.6189 O 0 0 1.1982 3.9842 -0.7471 O 0 0 -0.0733 4.8143 1.3909 O 0 0 0.4241 -3.7532 1.8785 O 0 0 -0.6563 -3.2091 -1.4916 O 0 0 4.9500 0.0031 2.1263 H 0 0 -0.2381 -0.4287 -1.6554 H 0 0 5.2771 2.3714 -1.8026 H 0 0 3.7709 2.0966 -2.6461 H 0 0 -2.2452 -2.7335 1.4370 H 0 0 -1.2016 -4.4305 0.0643 H 0 0 0.5543 -1.2957 1.9378 H 0 0 1.3141 -3.3193 0.0835 H 0 0 -2.6753 -1.5317 -1.3613 H 0 0 -3.5892 -2.9215 -0.7333 H 0 0 -4.7799 0.9802 1.7934 H 0 0 -2.9797 3.3148 1.5988 H 0 0 1.3000 2.6722 2.5005 H 0 0 -0.6681 5.4373 0.9219 H 0 0 1.2338 -3.4906 2.3488 H 0 0 -1.4506 -3.5211 -1.9573 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 11 > 0.972009999999999 > -14.39109 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7982 3.9036 -1.5423 N 0 0 2.1756 3.5404 -0.3960 C 0 0 2.9516 2.9727 -2.5283 C 0 0 1.6577 2.3429 -0.0623 N 0 0 2.4429 1.6882 -2.2795 C 0 0 1.8243 1.4604 -1.0592 C 0 0 2.4387 0.5450 -3.0425 N 0 0 1.8340 -0.3596 -2.3017 C 0 0 1.4316 0.1490 -1.0959 N 0 0 3.5845 3.2943 -3.7146 N 0 0 -2.0901 2.4853 0.8762 P 0 0 -2.7711 1.0332 1.0292 O 0 0 -3.2735 0.1900 2.3090 P 0 0 -3.9224 -1.1391 1.6563 O 0 0 -3.3857 -2.1221 0.4928 P 0 0 0.1316 -2.8155 0.0637 C 0 0 3 0 0 0 -0.1095 -1.5656 -0.6077 O 0 0 0.8631 -2.4642 1.3512 C 0 0 3 0 0 0 0.7470 -0.5630 -0.0321 C 0 0 3 0 0 0 1.6962 -1.2789 0.9178 C 0 0 3 0 0 0 -1.1895 -3.5482 0.2662 C 0 0 -2.0431 -2.7792 1.1056 O 0 0 -4.4496 -3.3401 0.5140 O 0 0 -3.2287 -1.4604 -0.8462 O 0 0 -1.9033 -0.3529 2.9728 O 0 0 -4.1814 0.9254 3.2499 O 0 0 -0.8900 2.4846 1.9590 O 0 0 -1.6563 2.8319 -0.5185 O 0 0 -3.1590 3.5172 1.5113 O 0 0 2.0307 -0.4684 2.0310 O 0 0 1.6847 -3.5282 1.7949 O 0 0 2.0824 4.3195 0.3528 H 0 0 1.6641 -1.3886 -2.5883 H 0 0 3.9378 4.2309 -3.8558 H 0 0 3.6928 2.6023 -4.4436 H 0 0 0.7704 -3.4237 -0.5892 H 0 0 0.1903 -2.1828 2.1689 H 0 0 0.1065 0.1577 0.4887 H 0 0 2.6264 -1.6036 0.4357 H 0 0 -1.0251 -4.5160 0.7494 H 0 0 -1.6807 -3.7249 -0.6967 H 0 0 -4.6199 -3.8043 1.3609 H 0 0 -1.3780 0.2474 3.5429 H 0 0 -1.1019 2.3222 2.9024 H 0 0 -3.9229 3.8030 0.9665 H 0 0 2.4844 0.3217 1.6912 H 0 0 1.1044 -4.2825 1.9940 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 12 > 1.03679 > -14.32631 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8697 2.1491 -3.3909 N 0 0 3.1391 1.0122 -3.3106 C 0 0 3.9770 2.9384 -2.2831 C 0 0 2.4686 0.5157 -2.2539 N 0 0 3.3123 2.5087 -1.1242 C 0 0 2.5977 1.3210 -1.1883 C 0 0 3.2228 3.0596 0.1318 N 0 0 2.4696 2.2266 0.8175 C 0 0 2.0627 1.1593 0.0610 N 0 0 4.7125 4.1081 -2.3159 N 0 0 -2.4281 1.0213 2.8734 P 0 0 -3.6383 0.6316 1.8804 O 0 0 -4.8194 -0.4639 1.9833 P 0 0 -4.0484 -1.8814 1.9059 O 0 0 -3.3507 -2.6260 0.6537 P 0 0 0.1151 -1.5556 -0.7099 C 0 0 3 0 0 0 0.1689 -0.1466 -0.4242 O 0 0 0.8477 -2.2408 0.4332 C 0 0 3 0 0 0 1.2188 0.0794 0.5341 C 0 0 3 0 0 0 1.9479 -1.2431 0.7262 C 0 0 3 0 0 0 -1.3312 -1.9943 -0.8881 C 0 0 -2.0760 -1.7041 0.2883 O 0 0 -2.6887 -3.9401 1.3249 O 0 0 -4.2803 -2.9136 -0.4899 O 0 0 -5.2854 -0.3730 3.5284 O 0 0 -5.9239 -0.2860 0.9835 O 0 0 -1.5708 -0.3415 3.0039 O 0 0 -2.8668 1.6125 4.1816 O 0 0 -1.4814 1.9873 1.9902 O 0 0 2.4219 -1.3655 2.0557 O 0 0 1.3635 -3.4933 0.0235 O 0 0 3.0880 0.4238 -4.2202 H 0 0 2.1877 2.3449 1.8550 H 0 0 4.7947 4.6910 -1.4940 H 0 0 5.1768 4.3820 -3.1710 H 0 0 0.6432 -1.7242 -1.6571 H 0 0 0.2122 -2.3975 1.3119 H 0 0 0.7502 0.4162 1.4656 H 0 0 2.7981 -1.3685 0.0455 H 0 0 -1.3811 -3.0655 -1.1104 H 0 0 -1.7962 -1.4404 -1.7097 H 0 0 -2.0788 -3.8258 2.0845 H 0 0 -6.0812 -0.8706 3.8129 H 0 0 -1.2678 -0.7877 2.1853 H 0 0 -0.7382 2.4535 2.4287 H 0 0 2.7927 -2.2591 2.1525 H 0 0 1.9058 -3.8391 0.7527 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 13 > 1.06177 > -14.30133 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8599 3.8855 2.3668 N 0 0 0.3903 3.4641 2.6719 C 0 0 -1.5033 3.3152 1.3072 C 0 0 1.1342 2.5217 2.0614 N 0 0 -0.8125 2.3183 0.6009 C 0 0 0.4647 1.9866 1.0289 C 0 0 -1.1658 1.5645 -0.4929 N 0 0 -0.1256 0.7932 -0.7279 C 0 0 0.8854 1.0059 0.1714 N 0 0 -2.7792 3.7136 0.9549 N 0 0 6.4926 -7.2154 -1.2415 P 0 0 5.9639 -6.7151 -2.6819 O 0 0 4.4668 -6.5919 -3.2757 P 0 0 3.7786 -5.4905 -2.3197 O 0 0 2.3436 -4.7540 -2.3904 P 0 0 2.8780 -1.3923 -1.1947 C 0 0 3 0 0 0 1.9921 -1.0507 -0.1132 O 0 0 3.9576 -0.3249 -1.1908 C 0 0 3 0 0 0 2.1762 0.3424 0.2004 C 0 0 3 0 0 0 3.1653 0.9068 -0.8108 C 0 0 3 0 0 0 3.4252 -2.7956 -0.9837 C 0 0 2.3629 -3.7331 -1.1362 O 0 0 2.4707 -3.7963 -3.6877 O 0 0 1.1706 -5.6899 -2.4208 O 0 0 4.6917 -5.8031 -4.6685 O 0 0 3.7285 -7.8922 -3.3954 O 0 0 8.0921 -7.0033 -1.3321 O 0 0 6.0637 -8.6056 -0.8728 O 0 0 6.0169 -6.0691 -0.2073 O 0 0 3.9882 1.8920 -0.2109 O 0 0 4.5514 -0.2006 -2.4688 O 0 0 0.8533 3.9524 3.5225 H 0 0 -0.0507 0.0714 -1.5297 H 0 0 -3.2421 4.4375 1.4873 H 0 0 -3.2530 3.2896 0.1689 H 0 0 2.2896 -1.3614 -2.1206 H 0 0 4.7437 -0.5341 -0.4552 H 0 0 2.5570 0.3992 1.2270 H 0 0 2.6751 1.3553 -1.6833 H 0 0 3.8146 -2.9153 0.0325 H 0 0 4.2306 -3.0127 -1.6924 H 0 0 1.6697 -3.3343 -4.0145 H 0 0 3.9247 -5.6680 -5.2649 H 0 0 8.4397 -6.1189 -1.5750 H 0 0 6.1405 -6.2179 0.7543 H 0 0 4.6678 2.1398 -0.8605 H 0 0 5.1637 0.5538 -2.4347 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 14 > 1.06378 > -14.29932 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5508 -2.0795 3.1256 N 0 0 4.0737 -0.8884 2.6939 C 0 0 3.7481 -3.1789 3.0334 C 0 0 2.8698 -0.6072 2.1605 N 0 0 2.4677 -2.9923 2.4882 C 0 0 2.1128 -1.7126 2.0852 C 0 0 1.4366 -3.8728 2.2639 N 0 0 0.4740 -3.1454 1.7385 C 0 0 0.8352 -1.8301 1.6069 N 0 0 4.1897 -4.4162 3.4639 N 0 0 -3.5705 -0.2337 -1.4421 P 0 0 -3.8006 1.3579 -1.5515 O 0 0 -3.7822 2.3775 -2.8008 P 0 0 -2.3289 2.1847 -3.4763 O 0 0 -0.8690 2.6761 -2.9927 P 0 0 0.6239 1.3581 0.4060 C 0 0 3 0 0 0 0.7195 -0.0413 0.0825 O 0 0 -0.5944 1.4875 1.3075 C 0 0 3 0 0 0 -0.0166 -0.7837 1.0724 C 0 0 3 0 0 0 -0.5003 0.2132 2.1188 C 0 0 3 0 0 0 0.5751 2.1840 -0.8718 C 0 0 -0.6277 1.9214 -1.5838 O 0 0 0.1309 1.9190 -4.0139 O 0 0 -0.7036 4.1680 -2.9532 O 0 0 -4.7847 1.7035 -3.8747 O 0 0 -4.1186 3.7981 -2.4513 O 0 0 -3.7182 -0.5315 0.1401 O 0 0 -2.2887 -0.7360 -2.0400 O 0 0 -4.9044 -0.8996 -2.0642 O 0 0 -1.7672 -0.1494 2.6388 O 0 0 -0.5155 2.6292 2.1395 O 0 0 4.7538 -0.0491 2.7917 H 0 0 -0.4975 -3.5139 1.4380 H 0 0 5.1182 -4.5089 3.8530 H 0 0 3.5922 -5.2290 3.3956 H 0 0 1.5358 1.6326 0.9514 H 0 0 -1.5404 1.5219 0.7552 H 0 0 -0.8548 -1.2719 0.5613 H 0 0 0.1910 0.3327 2.9613 H 0 0 1.4199 1.9266 -1.5192 H 0 0 0.6174 3.2520 -0.6361 H 0 0 0.0644 0.9447 -4.1050 H 0 0 -4.6034 0.7932 -4.1899 H 0 0 -4.5350 -0.2454 0.6016 H 0 0 -4.9818 -0.9965 -3.0368 H 0 0 -1.6681 -1.0156 3.0694 H 0 0 -0.5078 3.4116 1.5623 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 15 > 1.13477 > -14.22833 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7042 4.7033 -1.8943 N 0 0 1.6468 3.7813 -1.5861 C 0 0 -0.5926 4.2979 -2.0202 C 0 0 1.4948 2.4602 -1.3736 N 0 0 -0.8592 2.9350 -1.8171 C 0 0 0.2074 2.1047 -1.5045 C 0 0 -2.0307 2.2180 -1.8683 N 0 0 -1.6858 0.9789 -1.5907 C 0 0 -0.3415 0.8597 -1.3569 N 0 0 -1.5904 5.2015 -2.3339 N 0 0 -1.0678 1.0027 3.1126 P 0 0 0.4277 0.7913 3.6799 O 0 0 1.8068 0.3355 2.9754 P 0 0 1.4163 -1.0169 2.1890 O 0 0 1.1597 -2.5227 2.7054 P 0 0 -0.5365 -2.4222 -0.4103 C 0 0 3 0 0 0 -0.3885 -1.0526 -0.0013 O 0 0 0.5412 -2.6573 -1.4582 C 0 0 3 0 0 0 0.3690 -0.3536 -1.0054 C 0 0 3 0 0 0 0.5640 -1.3180 -2.1686 C 0 0 3 0 0 0 -0.4771 -3.3397 0.8049 C 0 0 0.8269 -3.3767 1.3737 O 0 0 2.6455 -3.0288 3.0984 O 0 0 0.1594 -2.6469 3.8180 O 0 0 1.9958 1.4177 1.7896 O 0 0 2.9771 0.2198 3.9069 O 0 0 -0.9332 2.1696 2.0038 O 0 0 -1.7345 -0.2490 2.6225 O 0 0 -1.8323 1.7329 4.3353 O 0 0 1.7925 -1.0953 -2.8384 O 0 0 0.2121 -3.7218 -2.3303 O 0 0 2.6597 4.1595 -1.4991 H 0 0 -2.3619 0.1359 -1.5443 H 0 0 -2.5506 4.8982 -2.4248 H 0 0 -1.3578 6.1754 -2.4719 H 0 0 -1.5352 -2.5170 -0.8559 H 0 0 1.5198 -2.8731 -1.0155 H 0 0 1.3240 -0.0638 -0.5534 H 0 0 -0.2372 -1.2517 -2.9137 H 0 0 -0.7297 -4.3634 0.5115 H 0 0 -1.1989 -3.0176 1.5625 H 0 0 3.3577 -2.9699 2.4267 H 0 0 2.8296 1.4152 1.2731 H 0 0 -1.7108 2.3874 1.4471 H 0 0 -1.4524 2.5576 4.7060 H 0 0 2.5117 -1.1606 -2.1874 H 0 0 -0.6482 -3.5267 -2.7391 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 16 > 1.19527 > -14.16783 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0524 -4.3382 2.9651 N 0 0 -3.6302 -3.1150 2.9068 C 0 0 -1.7509 -4.4674 2.5756 C 0 0 -3.0934 -1.9481 2.5020 N 0 0 -1.0962 -3.3057 2.1373 C 0 0 -1.8158 -2.1194 2.1284 C 0 0 0.1875 -3.0942 1.6934 N 0 0 0.2488 -1.8076 1.4229 C 0 0 -0.9421 -1.1747 1.6618 N 0 0 -1.1180 -5.6958 2.6182 N 0 0 -0.0175 -0.8191 -3.4503 P 0 0 1.4710 -0.2402 -3.2214 O 0 0 2.3776 0.7319 -4.1380 P 0 0 1.5807 2.1341 -4.1718 O 0 0 1.1275 3.1725 -3.0225 P 0 0 0.1804 1.8175 0.4926 C 0 0 3 0 0 0 -0.6503 0.6705 0.2333 O 0 0 -0.3072 2.3801 1.8164 C 0 0 3 0 0 0 -1.2253 0.2370 1.4808 C 0 0 3 0 0 0 -0.6415 1.1167 2.5792 C 0 0 3 0 0 0 0.0663 2.8076 -0.6551 C 0 0 0.6366 2.2153 -1.8160 O 0 0 2.5294 3.7702 -2.4800 O 0 0 0.1330 4.2069 -3.4620 O 0 0 3.6652 1.0338 -3.2086 O 0 0 2.7101 0.1749 -5.4917 O 0 0 0.1522 -1.8504 -4.6837 O 0 0 -1.0777 0.2220 -3.6633 O 0 0 -0.2834 -1.7902 -2.1874 O 0 0 -1.6010 1.3596 3.5929 O 0 0 0.6828 3.1527 2.4676 O 0 0 -4.6645 -3.0712 3.2309 H 0 0 1.1219 -1.2869 1.0537 H 0 0 -1.6267 -6.5096 2.9362 H 0 0 -0.1537 -5.7888 2.3285 H 0 0 1.2156 1.4599 0.5633 H 0 0 -1.2004 3.0045 1.6939 H 0 0 -2.3121 0.3527 1.3965 H 0 0 0.2475 0.6796 3.0488 H 0 0 0.5971 3.7359 -0.4202 H 0 0 -0.9809 3.0353 -0.8787 H 0 0 2.9844 4.4603 -3.0082 H 0 0 3.5256 1.3933 -2.3067 H 0 0 0.8146 -2.5702 -4.6127 H 0 0 -0.5664 -1.3914 -1.3375 H 0 0 -1.2223 2.0191 4.1989 H 0 0 1.4798 2.6052 2.5687 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 17 > 1.25111 > -14.11199 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7193 3.3853 -1.3619 N 0 0 0.9103 2.3014 -1.4126 C 0 0 2.9950 3.2287 -0.9046 C 0 0 1.1810 1.0306 -1.0587 N 0 0 3.3830 1.9355 -0.5203 C 0 0 2.4452 0.9178 -0.6222 C 0 0 4.5744 1.4487 -0.0385 N 0 0 4.3698 0.1615 0.1416 C 0 0 3.0951 -0.2102 -0.1966 N 0 0 3.8591 4.3053 -0.8335 N 0 0 -4.0397 3.2199 2.5349 P 0 0 -3.0247 1.9759 2.3786 O 0 0 -1.7786 1.7397 1.3810 P 0 0 -1.3108 0.2202 1.6540 O 0 0 -2.1522 -1.1493 1.8112 P 0 0 0.3302 -2.1927 0.0765 C 0 0 3 0 0 0 1.4178 -1.5419 0.7552 O 0 0 0.9668 -3.0240 -1.0269 C 0 0 3 0 0 0 2.5690 -1.5590 -0.1068 C 0 0 3 0 0 0 2.1346 -2.1555 -1.4399 C 0 0 3 0 0 0 -0.4619 -3.0388 1.0655 C 0 0 -1.0130 -2.2546 2.1176 O 0 0 -2.8696 -0.9726 3.2504 O 0 0 -3.0872 -1.4697 0.6822 O 0 0 -2.4686 1.6678 -0.0793 O 0 0 -0.6833 2.7587 1.5018 O 0 0 -4.9275 2.8197 3.8253 O 0 0 -4.8352 3.5679 1.3119 O 0 0 -3.1024 4.4120 3.0946 O 0 0 3.1802 -2.9265 -2.0073 O 0 0 0.0808 -3.2307 -2.1107 O 0 0 -0.0915 2.4830 -1.7858 H 0 0 5.1022 -0.5431 0.5116 H 0 0 3.5423 5.2208 -1.1228 H 0 0 4.8045 4.1863 -0.4952 H 0 0 -0.3110 -1.4097 -0.3445 H 0 0 1.3177 -4.0000 -0.6703 H 0 0 3.3327 -2.1789 0.3784 H 0 0 1.8345 -1.4030 -2.1772 H 0 0 0.1931 -3.7755 1.5422 H 0 0 -1.2719 -3.5807 0.5667 H 0 0 -3.6589 -0.3942 3.3179 H 0 0 -3.1904 1.0211 -0.2310 H 0 0 -5.6555 2.1715 3.7162 H 0 0 -2.5194 4.8900 2.4671 H 0 0 2.8168 -3.3804 -2.7868 H 0 0 -0.6853 -3.7251 -1.7733 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 18 > 1.51855 > -13.84455 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7302 1.3486 -1.9215 N 0 0 1.4497 0.9720 -1.7003 C 0 0 3.7307 0.4679 -1.6308 C 0 0 0.9889 -0.1941 -1.2111 N 0 0 3.3537 -0.7825 -1.1160 C 0 0 2.0002 -1.0313 -0.9365 C 0 0 4.1007 -1.8695 -0.7317 N 0 0 3.2224 -2.7591 -0.3223 C 0 0 1.9349 -2.2970 -0.4192 N 0 0 5.0546 0.8067 -1.8378 N 0 0 -1.3439 3.4222 4.3700 P 0 0 -0.5653 2.1874 3.6859 O 0 0 -0.3791 1.6889 2.1627 P 0 0 -1.8914 1.5278 1.6225 O 0 0 -2.4761 1.2761 0.1394 P 0 0 -1.4858 -2.5254 0.2468 C 0 0 3 0 0 0 -0.1536 -2.1708 0.6514 O 0 0 -1.3488 -3.0370 -1.1856 C 0 0 3 0 0 0 0.7609 -3.0512 -0.0175 C 0 0 3 0 0 0 0.0122 -3.7126 -1.1769 C 0 0 3 0 0 0 -2.4137 -1.3424 0.4947 C 0 0 -2.0091 -0.2149 -0.2696 O 0 0 -4.0717 1.1568 0.3765 O 0 0 -2.0875 2.3327 -0.8549 O 0 0 0.1649 3.0030 1.3949 O 0 0 0.4888 0.4744 2.0152 O 0 0 -2.8459 3.3189 3.7812 O 0 0 -1.2686 3.4753 5.8676 O 0 0 -0.7482 4.7282 3.6265 O 0 0 -0.1630 -5.0974 -0.8873 O 0 0 -1.3492 -1.9936 -2.1483 O 0 0 0.6948 1.7095 -1.9503 H 0 0 3.4576 -3.7452 0.0547 H 0 0 5.2854 1.7175 -2.2103 H 0 0 5.7944 0.1543 -1.6157 H 0 0 -1.7959 -3.3564 0.8942 H 0 0 -2.1681 -3.7172 -1.4385 H 0 0 1.0935 -3.7889 0.7235 H 0 0 0.5356 -3.6343 -2.1358 H 0 0 -2.3887 -1.0741 1.5560 H 0 0 -3.4407 -1.6005 0.2190 H 0 0 -4.4107 0.5211 1.0419 H 0 0 0.4571 2.9205 0.4625 H 0 0 -3.4653 2.6691 4.1761 H 0 0 0.1264 5.0739 3.9053 H 0 0 0.7212 -5.5011 -0.8566 H 0 0 -0.6969 -1.3279 -1.8732 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 19 > 1.5345 > -13.8286 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5907 4.1364 -3.1610 N 0 0 -0.8841 2.9440 -3.7311 C 0 0 0.1660 4.1505 -2.0259 C 0 0 -0.5310 1.7085 -3.3281 N 0 0 0.5906 2.9105 -1.5249 C 0 0 0.2063 1.7662 -2.2082 C 0 0 1.3561 2.5859 -0.4331 N 0 0 1.4344 1.2728 -0.4497 C 0 0 0.7277 0.7231 -1.4865 N 0 0 0.4927 5.3419 -1.4060 N 0 0 -1.5827 1.9358 2.0705 P 0 0 -0.5719 0.6922 2.2506 O 0 0 0.6044 0.4093 3.3189 P 0 0 1.3067 -0.9226 2.7387 O 0 0 0.9663 -2.4861 2.9568 P 0 0 0.1350 -2.2247 -0.1006 C 0 0 3 0 0 0 1.1790 -1.4722 -0.7363 O 0 0 -0.8596 -2.4934 -1.2093 C 0 0 3 0 0 0 0.5870 -0.6935 -1.7992 C 0 0 3 0 0 0 -0.8669 -1.1582 -1.9223 C 0 0 3 0 0 0 0.7022 -3.4879 0.5302 C 0 0 1.5642 -3.1866 1.6254 O 0 0 2.0210 -2.9245 4.1018 O 0 0 -0.4671 -2.8007 3.2714 O 0 0 1.6832 1.5695 2.9976 O 0 0 0.1627 0.3360 4.7503 O 0 0 -2.5013 1.4926 0.8170 O 0 0 -0.9282 3.2789 1.9378 O 0 0 -2.5820 1.7918 3.3330 O 0 0 -1.2449 -1.3351 -3.2780 O 0 0 -2.1326 -2.8212 -0.6878 O 0 0 -1.4853 2.9921 -4.6325 H 0 0 1.9838 0.6787 0.2673 H 0 0 1.0513 5.3490 -0.5634 H 0 0 0.1649 6.2147 -1.7963 H 0 0 -0.3141 -1.5888 0.6705 H 0 0 -0.5295 -3.2999 -1.8752 H 0 0 1.1678 -0.8675 -2.7124 H 0 0 -1.5815 -0.4679 -1.4582 H 0 0 -0.0952 -4.1478 0.8869 H 0 0 1.3031 -4.0424 -0.1980 H 0 0 1.8392 -2.6741 5.0325 H 0 0 2.4743 1.6530 3.5711 H 0 0 -2.1410 1.5870 -0.0903 H 0 0 -3.2471 2.4947 3.4929 H 0 0 -1.1614 -0.4727 -3.7191 H 0 0 -2.7511 -2.8653 -1.4369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 20 > 1.57747 > -13.78563 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7819 4.9130 0.8262 N 0 0 3.5156 4.5539 0.5083 C 0 0 5.7530 3.9545 0.8305 C 0 0 3.0425 3.3361 0.1806 N 0 0 5.3635 2.6473 0.5005 C 0 0 4.0278 2.4251 0.1990 C 0 0 6.0805 1.4783 0.4090 N 0 0 5.2011 0.5642 0.0580 C 0 0 3.9415 1.0862 -0.0730 N 0 0 7.0601 4.2718 1.1478 N 0 0 -4.8350 -3.8028 -0.7143 P 0 0 -3.6820 -2.7022 -0.9686 O 0 0 -3.0124 -1.6200 0.0247 P 0 0 -2.0463 -2.5083 0.9660 O 0 0 -0.8176 -3.4985 0.6187 P 0 0 2.4965 -1.9289 -0.8027 C 0 0 3 0 0 0 2.7403 -0.9189 0.1933 O 0 0 1.8915 -1.2013 -1.9948 C 0 0 3 0 0 0 2.7395 0.3676 -0.4530 C 0 0 3 0 0 0 2.6359 0.1159 -1.9517 C 0 0 3 0 0 0 1.6185 -3.0242 -0.2129 C 0 0 0.3496 -2.4871 0.1417 O 0 0 -0.3299 -3.9894 2.0806 O 0 0 -1.1522 -4.6037 -0.3395 O 0 0 -1.9806 -0.8218 -0.9303 O 0 0 -3.9820 -0.7490 0.7677 O 0 0 -4.2233 -4.7969 0.4021 O 0 0 -6.1752 -3.2246 -0.3644 O 0 0 -4.8140 -4.6901 -2.0648 O 0 0 1.9228 1.1477 -2.6114 O 0 0 2.1375 -1.8857 -3.2089 O 0 0 2.7854 5.3559 0.5199 H 0 0 5.4202 -0.4807 -0.1146 H 0 0 7.3004 5.2257 1.3802 H 0 0 7.7783 3.5602 1.1503 H 0 0 3.4659 -2.3684 -1.0705 H 0 0 0.8122 -1.0390 -1.9002 H 0 0 1.8799 0.9271 -0.0658 H 0 0 3.6159 0.0286 -2.4356 H 0 0 2.0786 -3.4296 0.6939 H 0 0 1.4780 -3.8336 -0.9362 H 0 0 0.3654 -4.6784 2.1416 H 0 0 -2.3296 -0.1285 -1.5299 H 0 0 -4.8021 -5.4866 0.7911 H 0 0 -3.9674 -5.0930 -2.3529 H 0 0 1.0487 1.2298 -2.1936 H 0 0 1.6970 -2.7506 -3.1518 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 21 > 1.61551 > -13.74759 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8325 4.3025 3.1660 N 0 0 3.5543 3.1661 3.0193 C 0 0 1.5904 4.3666 2.6047 C 0 0 3.2190 2.0324 2.3738 N 0 0 1.1451 3.2336 1.9065 C 0 0 1.9924 2.1379 1.8393 C 0 0 -0.0271 2.9776 1.2384 N 0 0 0.1035 1.7526 0.7745 C 0 0 1.3048 1.1945 1.1199 N 0 0 0.8152 5.5044 2.7264 N 0 0 -2.5322 1.0006 3.7333 P 0 0 -2.9436 0.6657 2.2062 O 0 0 -4.3803 0.3569 1.5354 P 0 0 -4.0379 0.0340 -0.0071 O 0 0 -3.2282 -1.1349 -0.7662 P 0 0 0.4864 -1.9801 0.2115 C 0 0 3 0 0 0 0.9694 -0.7023 -0.2416 O 0 0 0.5897 -1.9558 1.7340 C 0 0 3 0 0 0 1.8061 -0.1289 0.7786 C 0 0 3 0 0 0 1.8234 -1.1051 1.9557 C 0 0 3 0 0 0 -0.8856 -2.2404 -0.3969 C 0 0 -1.8137 -1.2405 0.0062 O 0 0 -4.0092 -2.4847 -0.3369 O 0 0 -3.1223 -0.9342 -2.2509 O 0 0 -4.7890 -1.0823 2.1476 O 0 0 -5.4115 1.4311 1.7227 O 0 0 -3.5225 2.2139 4.1358 O 0 0 -1.0774 1.2897 3.9568 O 0 0 -3.1159 -0.2496 4.5750 O 0 0 2.9920 -1.9142 1.8454 O 0 0 -0.5131 -1.3137 2.3524 O 0 0 4.5337 3.1713 3.4853 H 0 0 -0.6419 1.2328 0.1895 H 0 0 -0.1049 5.5486 2.3095 H 0 0 1.1720 6.3003 3.2371 H 0 0 1.1885 -2.7275 -0.1802 H 0 0 0.6774 -2.9661 2.1462 H 0 0 2.8016 0.0174 0.3429 H 0 0 1.8457 -0.6068 2.9303 H 0 0 -1.2643 -3.2190 -0.0861 H 0 0 -0.8111 -2.2194 -1.4893 H 0 0 -4.1333 -2.6768 0.6169 H 0 0 -5.1607 -1.1218 3.0544 H 0 0 -3.3921 2.6656 4.9966 H 0 0 -2.6162 -1.0936 4.5752 H 0 0 2.9676 -2.5598 2.5722 H 0 0 -1.3027 -1.8552 2.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 22 > 1.63986 > -13.72324 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1508 1.9730 4.1728 N 0 0 1.1776 2.0760 3.2964 C 0 0 -0.6060 0.8378 4.1643 C 0 0 1.5877 1.1869 2.3718 N 0 0 -0.2595 -0.1548 3.2347 C 0 0 0.8178 0.0874 2.3970 C 0 0 -0.8074 -1.3844 2.9677 N 0 0 -0.0844 -1.8766 1.9833 C 0 0 0.9157 -1.0266 1.5990 N 0 0 -1.6679 0.6875 5.0362 N 0 0 -3.5454 0.8200 -0.6159 P 0 0 -2.8450 2.2394 -0.9315 O 0 0 -1.3401 2.6162 -1.3754 P 0 0 -1.1734 1.9689 -2.8432 O 0 0 0.0982 1.8858 -3.8333 P 0 0 1.6583 -1.0435 -1.7749 C 0 0 3 0 0 0 1.5162 -0.3312 -0.5336 O 0 0 1.4350 -2.5063 -1.4158 C 0 0 3 0 0 0 1.9005 -1.2015 0.5477 C 0 0 3 0 0 0 2.0793 -2.6052 -0.0457 C 0 0 3 0 0 0 0.6865 -0.4662 -2.7920 C 0 0 1.1227 0.8466 -3.1363 O 0 0 -0.4756 1.0897 -5.1192 O 0 0 0.7046 3.2193 -4.1635 O 0 0 -1.4220 4.2035 -1.6703 O 0 0 -0.2808 2.2241 -0.3877 O 0 0 -3.2967 -0.0461 -1.9584 O 0 0 -4.9788 0.8920 -0.1790 O 0 0 -2.5521 0.1256 0.4533 O 0 0 3.4739 -2.8574 -0.2226 O 0 0 0.0508 -2.8199 -1.3287 O 0 0 1.7444 2.9994 3.3468 H 0 0 -0.2573 -2.8381 1.5215 H 0 0 -1.8875 1.4278 5.6885 H 0 0 -2.2294 -0.1531 5.0249 H 0 0 2.6926 -0.8827 -2.1051 H 0 0 1.8861 -3.1714 -2.1585 H 0 0 2.8509 -0.8297 0.9507 H 0 0 1.6782 -3.4148 0.5690 H 0 0 -0.3247 -0.4063 -2.3785 H 0 0 0.6730 -1.0732 -3.7021 H 0 0 -0.9222 0.2265 -4.9882 H 0 0 -2.0933 4.5334 -2.3047 H 0 0 -3.8724 0.1115 -2.7367 H 0 0 -2.5995 0.4030 1.3927 H 0 0 3.8773 -2.8876 0.6619 H 0 0 -0.3824 -2.1477 -0.7766 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 23 > 1.66534 > -13.69776 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8475 -4.0791 2.0358 N 0 0 0.1621 -3.1213 1.3678 C 0 0 2.0081 -3.7356 2.6647 C 0 0 0.4640 -1.8170 1.2196 N 0 0 2.4113 -2.3942 2.5744 C 0 0 1.6075 -1.5194 1.8565 C 0 0 3.5059 -1.7385 3.0847 N 0 0 3.3709 -0.4911 2.6895 C 0 0 2.2332 -0.3053 1.9482 N 0 0 2.7444 -4.6777 3.3587 N 0 0 -3.2082 -1.8859 -1.1950 P 0 0 -3.7022 -0.8873 -2.3606 O 0 0 -2.9211 0.2042 -3.2550 P 0 0 -2.3011 1.2525 -2.1983 O 0 0 -2.9915 2.4223 -1.3279 P 0 0 -0.1735 1.5598 0.3186 C 0 0 3 0 0 0 0.3968 1.1182 1.5631 O 0 0 0.9898 2.0392 -0.5377 C 0 0 3 0 0 0 1.8151 0.9632 1.3822 C 0 0 3 0 0 0 2.0919 1.0953 -0.1082 C 0 0 3 0 0 0 -1.2194 2.6279 0.6052 C 0 0 -1.7677 3.1712 -0.5845 O 0 0 -3.4422 3.4949 -2.4525 O 0 0 -4.1093 1.9686 -0.4341 O 0 0 -1.6227 -0.5958 -3.7923 O 0 0 -3.7505 0.8290 -4.3391 O 0 0 -2.8616 -0.9092 0.0449 O 0 0 -2.0888 -2.8069 -1.5846 O 0 0 -4.5504 -2.6401 -0.7058 O 0 0 3.3655 1.6648 -0.3543 O 0 0 0.7249 1.9099 -1.9216 O 0 0 -0.7539 -3.4513 0.8904 H 0 0 4.0591 0.3142 2.9079 H 0 0 2.4200 -5.6341 3.4016 H 0 0 3.6044 -4.4201 3.8239 H 0 0 -0.6548 0.6979 -0.1572 H 0 0 1.2643 3.0802 -0.3288 H 0 0 2.3087 1.7569 1.9569 H 0 0 2.0296 0.1427 -0.6481 H 0 0 -0.7709 3.4507 1.1735 H 0 0 -2.0158 2.2252 1.2414 H 0 0 -2.7692 3.8305 -3.0820 H 0 0 -1.0262 -1.0241 -3.1419 H 0 0 -3.5486 -0.2867 0.3652 H 0 0 -4.8920 -3.3905 -1.2370 H 0 0 4.0318 1.0570 0.0092 H 0 0 -0.0447 2.4685 -2.1245 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 24 > 1.69396 > -13.66914 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.4171 -2.9562 4.7130 N 0 0 -4.1805 -1.6335 4.5460 C 0 0 -3.7652 -3.8452 3.9086 C 0 0 -3.3612 -1.0289 3.6645 N 0 0 -2.8859 -3.3156 2.9508 C 0 0 -2.7442 -1.9369 2.8926 C 0 0 -2.0882 -3.9220 2.0095 N 0 0 -1.4731 -2.9351 1.3931 C 0 0 -1.8422 -1.7127 1.8871 N 0 0 -3.9701 -5.2057 4.0433 N 0 0 4.0279 3.2794 -2.9626 P 0 0 3.8406 2.1467 -4.0969 O 0 0 2.8484 0.8766 -4.1832 P 0 0 1.3668 1.5144 -4.1887 O 0 0 -0.0902 0.8227 -4.1317 P 0 0 0.1286 0.0664 -0.2837 C 0 0 3 0 0 0 -1.1905 -0.4198 0.0290 O 0 0 0.6095 0.7866 0.9665 C 0 0 3 0 0 0 -1.3499 -0.4162 1.4601 C 0 0 3 0 0 0 0.0017 -0.0591 2.0635 C 0 0 3 0 0 0 0.0613 0.9755 -1.5023 C 0 0 -0.2045 0.1778 -2.6525 O 0 0 -1.1037 2.0829 -4.1070 O 0 0 -0.3540 -0.1460 -5.2487 O 0 0 3.0420 0.3500 -5.6988 O 0 0 3.0808 -0.1664 -3.1290 O 0 0 2.5939 4.0248 -2.9129 O 0 0 5.1878 4.2060 -3.1849 O 0 0 4.0770 2.4745 -1.5626 O 0 0 -0.1397 0.6927 3.2559 O 0 0 2.0218 0.8325 1.0450 O 0 0 -4.7245 -0.9740 5.2132 H 0 0 -0.7571 -3.0488 0.5904 H 0 0 -4.6095 -5.5500 4.7465 H 0 0 -3.4832 -5.8605 3.4464 H 0 0 0.7521 -0.8080 -0.5089 H 0 0 0.2341 1.8154 1.0186 H 0 0 -2.1179 0.3277 1.7020 H 0 0 0.6224 -0.9362 2.2816 H 0 0 1.0113 1.4995 -1.6387 H 0 0 -0.7466 1.7065 -1.3987 H 0 0 -0.9771 2.7859 -3.4356 H 0 0 2.9114 0.9796 -6.4395 H 0 0 1.7855 3.4907 -2.7624 H 0 0 4.9162 2.0444 -1.2933 H 0 0 -0.6175 0.1372 3.8951 H 0 0 2.3588 -0.0783 0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 25 > 1.73864 > -13.62446 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6386 0.5798 0.0346 N 0 0 4.0605 -0.3675 0.8100 C 0 0 4.0770 0.8684 -1.1748 C 0 0 2.9605 -1.1036 0.5609 N 0 0 2.9231 0.1534 -1.5312 C 0 0 2.4377 -0.7858 -0.6341 C 0 0 2.1339 0.1983 -2.6535 N 0 0 1.1895 -0.6951 -2.4454 C 0 0 1.3123 -1.3044 -1.2260 N 0 0 4.6315 1.8260 -2.0030 N 0 0 0.3285 1.7674 3.7768 P 0 0 -0.0732 2.7801 2.5840 O 0 0 -0.6260 2.4781 1.0976 P 0 0 -2.0724 1.8096 1.3621 O 0 0 -3.0646 1.0326 0.3501 P 0 0 -1.2555 -2.4349 0.9236 C 0 0 3 0 0 0 0.0698 -1.9345 0.6530 O 0 0 -1.6590 -3.2662 -0.2907 C 0 0 3 0 0 0 0.4767 -2.3489 -0.6642 C 0 0 3 0 0 0 -0.8145 -2.6790 -1.4018 C 0 0 3 0 0 0 -2.1519 -1.2529 1.2871 C 0 0 -2.3725 -0.4174 0.1569 O 0 0 -4.3698 0.7395 1.2590 O 0 0 -3.3476 1.7719 -0.9250 O 0 0 -0.9953 3.9437 0.5254 O 0 0 0.2905 1.6717 0.2272 O 0 0 1.0454 2.7358 4.8547 O 0 0 -0.8015 0.9474 4.3251 O 0 0 1.5601 0.9218 3.1606 O 0 0 -0.6055 -3.6103 -2.4492 O 0 0 -3.0374 -3.2018 -0.5980 O 0 0 4.5491 -0.5566 1.7597 H 0 0 0.4021 -0.9305 -3.1477 H 0 0 4.2138 2.0376 -2.8990 H 0 0 5.4638 2.3191 -1.7098 H 0 0 -1.1793 -3.0838 1.8038 H 0 0 -1.3994 -4.3208 -0.1359 H 0 0 1.1182 -3.2342 -0.5660 H 0 0 -1.3049 -1.7976 -1.8284 H 0 0 -3.1206 -1.6096 1.6508 H 0 0 -1.6766 -0.6601 2.0747 H 0 0 -5.1740 0.3783 0.8291 H 0 0 -0.2727 4.5197 0.1967 H 0 0 1.3043 2.3652 5.7251 H 0 0 1.3680 0.2033 2.5207 H 0 0 -0.1753 -4.3985 -2.0764 H 0 0 -3.5236 -3.5551 0.1664 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 26 > 1.78805 > -13.57505 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.8361 1.2241 -1.8062 N 0 0 4.2889 -0.0004 -1.6266 C 0 0 4.1903 2.3100 -1.2931 C 0 0 3.1508 -0.3288 -0.9865 N 0 0 2.9879 2.0754 -0.6074 C 0 0 2.5439 0.7644 -0.4989 C 0 0 2.1149 2.9362 0.0124 N 0 0 1.1597 2.1678 0.4879 C 0 0 1.3711 0.8423 0.2028 N 0 0 4.7081 3.5820 -1.4505 N 0 0 8.4983 -2.9518 -1.8188 P 0 0 6.9341 -3.1609 -2.1580 O 0 0 5.7272 -3.7694 -1.2769 P 0 0 4.4643 -3.7805 -2.2807 O 0 0 2.9697 -4.3643 -2.1064 P 0 0 0.4762 -2.5320 0.3409 C 0 0 3 0 0 0 0.4996 -1.2795 -0.3656 O 0 0 1.2410 -2.2693 1.6347 C 0 0 3 0 0 0 0.4782 -0.2277 0.6144 C 0 0 3 0 0 0 0.8393 -0.8440 1.9693 C 0 0 3 0 0 0 0.9847 -3.6448 -0.5653 C 0 0 2.3190 -3.3960 -0.9861 O 0 0 2.2372 -3.9044 -3.4732 O 0 0 2.8896 -5.8331 -1.8097 O 0 0 6.1131 -5.3329 -1.1344 O 0 0 5.4867 -3.0661 0.0270 O 0 0 8.4849 -1.7934 -0.6909 O 0 0 9.2400 -4.1970 -1.4325 O 0 0 9.0670 -2.1893 -3.1253 O 0 0 -0.3243 -0.8740 2.7926 O 0 0 2.6490 -2.3332 1.4628 O 0 0 4.8430 -0.8260 -2.0587 H 0 0 0.2969 2.5097 1.0437 H 0 0 5.5762 3.7098 -1.9525 H 0 0 4.2262 4.3856 -1.0710 H 0 0 -0.5760 -2.7346 0.5811 H 0 0 0.9663 -2.9909 2.4101 H 0 0 -0.5364 0.1896 0.6134 H 0 0 1.6189 -0.2940 2.5070 H 0 0 0.9534 -4.6055 -0.0415 H 0 0 0.3531 -3.7078 -1.4579 H 0 0 2.4119 -4.4078 -4.2966 H 0 0 6.2853 -5.8544 -1.9471 H 0 0 9.3288 -1.5455 -0.2569 H 0 0 9.2541 -2.7111 -3.9344 H 0 0 -0.5812 0.0478 2.9666 H 0 0 2.8861 -1.7932 0.6903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 27 > 1.8236 > -13.5395 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7774 -4.3399 1.6952 N 0 0 -2.6024 -3.2776 1.5389 C 0 0 -0.4305 -4.1244 1.7273 C 0 0 -2.2833 -1.9762 1.4014 N 0 0 0.0082 -2.7977 1.5939 C 0 0 -0.9523 -1.8090 1.4362 C 0 0 1.2693 -2.2507 1.5862 N 0 0 1.0808 -0.9576 1.4307 C 0 0 -0.2474 -0.6412 1.3242 N 0 0 0.4516 -5.1768 1.8853 N 0 0 -0.0844 -2.3585 -2.8227 P 0 0 -0.1471 -0.7467 -2.7902 O 0 0 0.9329 0.3635 -3.2432 P 0 0 0.1451 1.7677 -3.1339 O 0 0 0.6640 3.2938 -3.0444 P 0 0 0.3183 2.6579 0.5981 C 0 0 3 0 0 0 -0.0799 1.3625 0.1115 O 0 0 -0.5641 2.9317 1.8059 C 0 0 3 0 0 0 -0.8075 0.6855 1.1522 C 0 0 3 0 0 0 -0.7149 1.5499 2.4025 C 0 0 3 0 0 0 0.1403 3.6894 -0.5056 C 0 0 1.1323 3.4839 -1.5080 O 0 0 2.0598 3.2767 -3.8614 O 0 0 -0.3194 4.3168 -3.5364 O 0 0 1.9753 0.4051 -2.0084 O 0 0 1.5667 0.1117 -4.5804 O 0 0 1.2098 -2.7196 -1.9245 O 0 0 -0.0601 -2.9600 -4.1978 O 0 0 -1.3235 -2.8389 -1.9053 O 0 0 -1.8941 1.4647 3.1833 O 0 0 0.0367 3.8418 2.7080 O 0 0 -3.6623 -3.5073 1.5220 H 0 0 1.8625 -0.2115 1.3867 H 0 0 0.0955 -6.1184 1.9786 H 0 0 1.4492 -5.0144 1.9053 H 0 0 1.3774 2.5907 0.8764 H 0 0 -1.5417 3.3362 1.5173 H 0 0 -1.8427 0.5734 0.8093 H 0 0 0.1387 1.2989 3.0433 H 0 0 0.2732 4.7039 -0.1178 H 0 0 -0.8584 3.6105 -0.9494 H 0 0 2.7575 2.6399 -3.5975 H 0 0 1.6321 0.5744 -1.1058 H 0 0 1.2700 -2.3649 -1.0130 H 0 0 -2.2251 -2.8454 -2.2910 H 0 0 -1.9919 0.5386 3.4632 H 0 0 0.9040 3.4868 2.9671 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 28 > 1.86298 > -13.50012 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6069 -1.0636 -3.3723 N 0 0 -2.9116 0.1084 -2.7665 C 0 0 -1.8736 -1.9854 -2.6838 C 0 0 -2.5858 0.5256 -1.5281 N 0 0 -1.4882 -1.6492 -1.3773 C 0 0 -1.8716 -0.4113 -0.8848 C 0 0 -0.7632 -2.3366 -0.4368 N 0 0 -0.7038 -1.5335 0.6046 C 0 0 -1.3582 -0.3526 0.3868 N 0 0 -1.5295 -3.1932 -3.2611 N 0 0 1.2646 0.9286 -3.0032 P 0 0 1.6929 -0.4703 -2.3211 O 0 0 2.8182 -0.7996 -1.2101 P 0 0 2.2931 -0.0161 0.0987 O 0 0 2.9302 0.1386 1.5733 P 0 0 -0.0300 2.4489 2.0691 C 0 0 3 0 0 0 -0.4998 1.7517 0.8933 O 0 0 -0.8481 1.9163 3.2424 C 0 0 3 0 0 0 -1.4868 0.7804 1.2803 C 0 0 3 0 0 0 -1.2692 0.5385 2.7685 C 0 0 3 0 0 0 1.4787 2.2360 2.1778 C 0 0 1.7863 0.8744 2.4453 O 0 0 2.9229 -1.3717 2.1506 O 0 0 4.2762 0.8031 1.6063 O 0 0 2.5456 -2.3540 -0.8608 O 0 0 4.2236 -0.4823 -1.6280 O 0 0 2.5995 1.4017 -3.7817 O 0 0 0.7057 1.9406 -2.0464 O 0 0 0.2613 0.5084 -4.1967 O 0 0 -2.4366 0.0812 3.4213 O 0 0 -1.9956 2.7548 3.3896 O 0 0 -3.4950 0.8040 -3.3601 H 0 0 -0.1950 -1.7686 1.5277 H 0 0 -1.8223 -3.3968 -4.2069 H 0 0 -0.9822 -3.8719 -2.7492 H 0 0 -0.2206 3.5155 1.9027 H 0 0 -0.3135 1.9159 4.1966 H 0 0 -2.4823 1.2096 1.1072 H 0 0 -0.4604 -0.1689 2.9700 H 0 0 1.8883 2.8369 2.9956 H 0 0 1.9643 2.5458 1.2457 H 0 0 2.0808 -1.8737 2.1594 H 0 0 3.1687 -2.8219 -0.2650 H 0 0 3.0193 0.7858 -4.4193 H 0 0 -0.2259 1.2115 -4.6766 H 0 0 -2.6909 -0.7618 3.0085 H 0 0 -2.5645 2.3467 4.0646 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 29 > 1.97579 > -13.38731 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6710 0.2463 5.2011 N 0 0 0.6990 -0.2458 4.3970 C 0 0 2.8834 0.5491 4.6532 C 0 0 0.7460 -0.4956 3.0741 N 0 0 3.0369 0.3249 3.2761 C 0 0 1.9530 -0.1856 2.5760 C 0 0 4.1056 0.5231 2.4351 N 0 0 3.6814 0.1450 1.2485 C 0 0 2.3845 -0.2961 1.2817 N 0 0 3.9069 1.0549 5.4327 N 0 0 0.4637 3.7022 -0.1707 P 0 0 -0.3897 2.3343 -0.1765 O 0 0 -1.8430 1.9924 -0.7887 P 0 0 -1.6170 2.0903 -2.3841 O 0 0 -1.4405 0.9923 -3.5523 P 0 0 1.9309 -0.2930 -2.1145 C 0 0 3 0 0 0 1.5945 0.2800 -0.8402 O 0 0 1.7431 -1.7950 -1.9609 C 0 0 3 0 0 0 1.6070 -0.7609 0.1504 C 0 0 3 0 0 0 2.1587 -2.0118 -0.5208 C 0 0 3 0 0 0 1.0780 0.3573 -3.1959 C 0 0 -0.2864 -0.0100 -3.0302 O 0 0 -2.7861 0.1016 -3.4357 O 0 0 -1.2103 1.5702 -4.9192 O 0 0 -1.9972 0.4079 -0.5060 O 0 0 -2.9667 2.8373 -0.2651 O 0 0 1.8621 3.2764 0.5195 O 0 0 -0.2141 4.8687 0.4870 O 0 0 0.8721 3.9481 -1.7140 O 0 0 1.5626 -3.1756 0.0252 O 0 0 2.5749 -2.4994 -2.8639 O 0 0 -0.2437 -0.4677 4.8856 H 0 0 4.2636 0.1705 0.3374 H 0 0 3.7566 1.2016 6.4216 H 0 0 4.8046 1.2784 5.0248 H 0 0 2.9832 -0.0515 -2.3118 H 0 0 0.7076 -2.1161 -2.1198 H 0 0 0.5740 -0.9090 0.4857 H 0 0 3.2465 -2.1092 -0.4284 H 0 0 1.3987 0.0282 -4.1890 H 0 0 1.1645 1.4472 -3.1366 H 0 0 -3.0086 -0.3087 -2.5730 H 0 0 -2.2347 0.1084 0.3972 H 0 0 2.3725 2.5339 0.1325 H 0 0 0.2077 4.3321 -2.3248 H 0 0 1.8624 -3.9339 -0.5045 H 0 0 2.5014 -3.4455 -2.6524 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 30 > 1.98187 > -13.38123 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5056 1.9910 -1.2001 N 0 0 1.2244 1.5894 -1.0305 C 0 0 3.5013 1.0658 -1.0883 C 0 0 0.7582 0.3584 -0.7477 N 0 0 3.1193 -0.2547 -0.8041 C 0 0 1.7664 -0.5219 -0.6494 C 0 0 3.8600 -1.4005 -0.6429 N 0 0 2.9778 -2.3458 -0.4005 C 0 0 1.6942 -1.8641 -0.3891 N 0 0 4.8254 1.4265 -1.2549 N 0 0 0.3048 2.2341 3.0950 P 0 0 -1.1508 2.8294 2.7341 O 0 0 -1.9088 3.0584 1.3285 P 0 0 -2.0075 1.5905 0.6712 O 0 0 -2.7871 1.0398 -0.6296 P 0 0 -1.7035 -2.5141 0.5293 C 0 0 3 0 0 0 -0.3822 -1.9660 0.7272 O 0 0 -1.6498 -3.3860 -0.7326 C 0 0 3 0 0 0 0.5193 -2.6696 -0.1376 C 0 0 3 0 0 0 -0.3020 -3.0725 -1.3568 C 0 0 3 0 0 0 -2.6940 -1.3564 0.4670 C 0 0 -2.4295 -0.5378 -0.6649 O 0 0 -4.3440 1.0760 -0.1931 O 0 0 -2.4796 1.7667 -1.9060 O 0 0 -3.4290 3.3798 1.7752 O 0 0 -1.2894 4.1011 0.4445 O 0 0 0.2558 0.7189 2.5358 O 0 0 0.6700 2.3500 4.5464 O 0 0 1.3215 2.9841 2.0890 O 0 0 -0.4505 -2.0070 -2.2864 O 0 0 -1.6512 -4.7599 -0.3473 O 0 0 0.4743 2.3652 -1.1347 H 0 0 3.2077 -3.3881 -0.2256 H 0 0 5.5615 0.7383 -1.1744 H 0 0 5.0594 2.3880 -1.4611 H 0 0 -1.9332 -3.1184 1.4150 H 0 0 -2.4958 -3.2229 -1.4077 H 0 0 0.8430 -3.5634 0.4120 H 0 0 0.1499 -3.9185 -1.8840 H 0 0 -3.7184 -1.7326 0.3854 H 0 0 -2.6138 -0.7566 1.3794 H 0 0 -4.8235 1.9312 -0.2227 H 0 0 -3.8962 2.7424 2.3561 H 0 0 0.0087 0.5655 1.5991 H 0 0 2.2867 2.8627 2.2120 H 0 0 -0.8179 -1.2397 -1.8157 H 0 0 -2.5080 -4.9417 0.0756 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 31 > 2.13497 > -13.22813 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1143 2.4740 2.3042 N 0 0 -0.3386 1.3678 2.3735 C 0 0 -0.9585 3.3155 1.2430 C 0 0 0.6076 0.9481 1.5133 N 0 0 0.0137 2.9722 0.2903 C 0 0 0.7375 1.8035 0.4874 C 0 0 0.4122 3.6017 -0.8632 N 0 0 1.3623 2.8383 -1.3560 C 0 0 1.5964 1.7323 -0.5768 N 0 0 -1.7315 4.4551 1.1240 N 0 0 -3.9944 0.5648 -0.5012 P 0 0 -3.7957 -0.9459 -1.0335 O 0 0 -2.4739 -1.8528 -1.2179 P 0 0 -1.8809 -2.0279 0.2721 O 0 0 -0.5714 -2.8031 0.8094 P 0 0 3.0216 -1.4426 -0.0798 C 0 0 3 0 0 0 2.9124 -0.0487 0.2772 O 0 0 2.9180 -1.5055 -1.6003 C 0 0 3 0 0 0 2.5867 0.7152 -0.8951 C 0 0 3 0 0 0 2.1094 -0.2746 -1.9440 C 0 0 3 0 0 0 1.9838 -2.2411 0.7094 C 0 0 0.6674 -1.9041 0.2925 O 0 0 -0.6142 -2.5336 2.4033 O 0 0 -0.5097 -4.2536 0.4268 O 0 0 -3.0691 -3.3158 -1.5627 O 0 0 -1.4958 -1.3290 -2.2282 O 0 0 -2.8990 1.4192 -1.3268 O 0 0 -5.4016 1.0748 -0.6147 O 0 0 -3.4131 0.5495 1.0053 O 0 0 2.4054 0.1896 -3.2501 O 0 0 2.3090 -2.6940 -2.0648 O 0 0 -0.5038 0.7357 3.2391 H 0 0 1.9119 3.0297 -2.2677 H 0 0 -1.6145 5.0780 0.3363 H 0 0 -2.4211 4.6676 1.8318 H 0 0 4.0156 -1.7790 0.2371 H 0 0 3.9178 -1.4427 -2.0477 H 0 0 3.4937 1.2458 -1.2114 H 0 0 1.0329 -0.4631 -1.8855 H 0 0 2.0670 -2.0116 1.7768 H 0 0 2.1422 -3.3150 0.5665 H 0 0 -0.6780 -1.6101 2.7259 H 0 0 -3.7183 -3.7195 -0.9483 H 0 0 -1.9591 1.1401 -1.2980 H 0 0 -3.5431 1.3398 1.5716 H 0 0 2.1561 -0.5135 -3.8737 H 0 0 2.2122 -2.6174 -3.0292 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 32 > 2.17349 > -13.18961 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0151 3.9593 -1.2465 N 0 0 -0.0025 2.8880 -0.4195 C 0 0 -0.0624 3.7489 -2.5924 C 0 0 -0.0895 1.5823 -0.7360 N 0 0 -0.1541 2.4176 -3.0280 C 0 0 -0.1594 1.4178 -2.0657 C 0 0 -0.2470 1.8764 -4.2879 N 0 0 -0.3077 0.5759 -4.0977 C 0 0 -0.2527 0.2465 -2.7688 N 0 0 -0.0504 4.8109 -3.4771 N 0 0 -1.7407 1.3946 3.1531 P 0 0 -0.6367 0.2309 2.9982 O 0 0 0.2876 -0.5285 4.0805 P 0 0 1.2568 -1.4348 3.1622 O 0 0 2.4519 -1.0669 2.1419 P 0 0 0.1723 -1.7895 -0.0673 C 0 0 3 0 0 0 0.7505 -1.2710 -1.2777 O 0 0 -1.1534 -2.4097 -0.4768 C 0 0 3 0 0 0 -0.3015 -1.1064 -2.2460 C 0 0 3 0 0 0 -1.6140 -1.4516 -1.5535 C 0 0 3 0 0 0 1.1296 -2.7807 0.5795 C 0 0 2.3613 -2.1782 0.9689 O 0 0 1.9602 0.2947 1.4206 O 0 0 3.8091 -0.9545 2.7742 O 0 0 1.2658 0.6320 4.6362 O 0 0 -0.4604 -1.2880 5.1360 O 0 0 -2.8809 0.7237 4.0811 O 0 0 -1.1993 2.6979 3.6634 O 0 0 -2.4400 1.4820 1.6996 O 0 0 -2.5179 -2.0886 -2.4397 O 0 0 -2.0740 -2.4451 0.5976 O 0 0 0.0617 3.1130 0.6397 H 0 0 -0.3915 -0.1687 -4.8778 H 0 0 0.0161 5.7553 -3.1228 H 0 0 -0.1078 4.6526 -4.4740 H 0 0 -0.0041 -0.9449 0.6046 H 0 0 -1.0394 -3.4238 -0.8785 H 0 0 -0.0912 -1.7890 -3.0784 H 0 0 -2.1199 -0.5816 -1.1181 H 0 0 1.3887 -3.5696 -0.1349 H 0 0 0.6782 -3.2611 1.4532 H 0 0 2.0786 1.1480 1.8893 H 0 0 0.9176 1.2696 5.2952 H 0 0 -3.2734 -0.1316 3.8049 H 0 0 -3.0708 2.2111 1.5197 H 0 0 -2.7130 -1.4616 -3.1569 H 0 0 -1.6958 -3.0127 1.2903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 33 > 2.23213 > -13.13097 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1401 -4.7820 1.5767 N 0 0 0.9829 -4.2161 1.1599 C 0 0 3.1842 -3.9697 1.9114 C 0 0 0.6879 -2.9099 1.0180 N 0 0 2.9799 -2.5856 1.7965 C 0 0 1.7398 -2.1472 1.3545 C 0 0 3.8079 -1.5174 2.0462 N 0 0 3.0896 -0.4524 1.7604 C 0 0 1.8293 -0.7813 1.3373 N 0 0 4.3846 -4.5024 2.3426 N 0 0 -4.0242 0.3775 -0.3978 P 0 0 -2.7190 -0.2717 -1.0895 O 0 0 -2.3573 -0.5057 -2.6460 P 0 0 -2.2685 0.9737 -3.2844 O 0 0 -1.2242 2.1890 -3.0950 P 0 0 0.7935 2.3704 0.2439 C 0 0 3 0 0 0 1.3253 1.0577 -0.0236 O 0 0 -0.2627 2.2023 1.3309 C 0 0 3 0 0 0 0.7850 0.1409 0.9406 C 0 0 3 0 0 0 0.2331 0.9845 2.0779 C 0 0 3 0 0 0 0.2520 2.9483 -1.0583 C 0 0 -0.7792 2.0998 -1.5469 O 0 0 0.0792 1.6894 -3.9126 O 0 0 -1.7496 3.5267 -3.5289 O 0 0 -0.8242 -1.0164 -2.5964 O 0 0 -3.2956 -1.4355 -3.3595 O 0 0 -3.7502 0.1966 1.1848 O 0 0 -5.3334 -0.1935 -0.8593 O 0 0 -3.8715 1.9694 -0.6257 O 0 0 -0.8347 0.3326 2.7413 O 0 0 -0.3153 3.3322 2.1838 O 0 0 0.1885 -4.9097 0.9070 H 0 0 3.4269 0.5722 1.8419 H 0 0 4.4890 -5.5057 2.4106 H 0 0 5.1576 -3.9001 2.5912 H 0 0 1.6211 2.9982 0.5953 H 0 0 -1.2680 2.0323 0.9313 H 0 0 -0.0076 -0.4345 0.4471 H 0 0 0.9884 1.2611 2.8226 H 0 0 1.0521 2.9991 -1.8043 H 0 0 -0.1589 3.9506 -0.9045 H 0 0 0.4654 0.8117 -3.7077 H 0 0 -0.1666 -0.4927 -2.0915 H 0 0 -2.9195 0.5464 1.5700 H 0 0 -4.1192 2.3489 -1.4953 H 0 0 -0.4800 -0.4837 3.1327 H 0 0 -0.5528 4.1005 1.6371 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 34 > 2.28616 > -13.07694 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3194 -0.4044 -3.2139 N 0 0 -4.6648 0.4945 -2.2621 C 0 0 -3.0995 -1.0103 -3.1324 C 0 0 -3.9542 0.9050 -1.1942 N 0 0 -2.2786 -0.6513 -2.0519 C 0 0 -2.7628 0.2883 -1.1533 C 0 0 -1.0220 -1.0690 -1.6837 N 0 0 -0.7476 -0.3999 -0.5840 C 0 0 -1.7671 0.4420 -0.2264 N 0 0 -2.7030 -1.9355 -4.0795 N 0 0 -0.9453 5.3736 8.7861 P 0 0 -0.0597 5.3401 7.4390 O 0 0 -0.4840 5.4592 5.8868 P 0 0 0.8749 5.1704 5.0663 O 0 0 1.8890 3.9141 5.0697 P 0 0 -0.0822 1.7214 2.4508 C 0 0 3 0 0 0 -0.5117 1.9278 1.0960 O 0 0 -1.3391 1.3877 3.2407 C 0 0 3 0 0 0 -1.8047 1.3165 0.9312 C 0 0 3 0 0 0 -2.1273 0.5861 2.2284 C 0 0 3 0 0 0 0.6495 2.9598 2.9474 C 0 0 1.1339 2.7346 4.2619 O 0 0 3.0804 4.3901 4.0844 O 0 0 2.3612 3.5140 6.4383 O 0 0 -1.3794 4.1374 5.6358 O 0 0 -1.1658 6.7465 5.5247 O 0 0 0.1598 5.3579 9.9661 O 0 0 -1.9750 4.2872 8.8956 O 0 0 -1.5420 6.8731 8.8559 O 0 0 -3.5131 0.6311 2.5206 O 0 0 -1.0579 0.6161 4.3926 O 0 0 -5.6457 0.9431 -2.3771 H 0 0 0.1652 -0.4866 -0.0104 H 0 0 -3.3236 -2.1659 -4.8434 H 0 0 -1.7989 -2.3837 -4.0169 H 0 0 0.6085 0.8679 2.4676 H 0 0 -1.8953 2.2828 3.5427 H 0 0 -2.5222 2.1185 0.7216 H 0 0 -1.8122 -0.4643 2.2243 H 0 0 -0.0133 3.8320 2.9355 H 0 0 1.4892 3.1813 2.2804 H 0 0 2.8599 4.7234 3.1890 H 0 0 -1.0026 3.2597 5.8581 H 0 0 0.8594 6.0454 9.9693 H 0 0 -2.3186 7.1001 8.3013 H 0 0 -3.9787 0.1819 1.7947 H 0 0 -0.4597 1.1371 4.9548 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 35 > 2.32348 > -13.03962 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3747 5.3763 -0.9205 N 0 0 1.4992 4.5673 -0.2787 C 0 0 3.2659 4.8178 -1.7892 C 0 0 1.3660 3.2301 -0.3689 N 0 0 3.2085 3.4258 -1.9574 C 0 0 2.2596 2.7208 -1.2314 C 0 0 3.9491 2.5737 -2.7381 N 0 0 3.4667 1.3754 -2.4883 C 0 0 2.4406 1.4075 -1.5818 N 0 0 4.1821 5.6009 -2.4660 N 0 0 6.7550 1.7668 -0.2041 P 0 0 6.6303 0.5408 -1.2467 O 0 0 7.6950 -0.0794 -2.2909 P 0 0 6.8565 -1.2352 -3.0468 O 0 0 6.0571 -2.5070 -2.4512 P 0 0 2.4696 -1.9285 -1.0256 C 0 0 3 0 0 0 2.6159 -0.6245 -0.4330 O 0 0 1.8238 -1.6987 -2.3852 C 0 0 3 0 0 0 1.6878 0.2784 -1.0668 C 0 0 3 0 0 0 0.8944 -0.5413 -2.0849 C 0 0 3 0 0 0 3.8224 -2.6252 -1.0791 C 0 0 4.7348 -1.8283 -1.8205 O 0 0 5.5005 -3.2496 -3.7752 O 0 0 6.8450 -3.3767 -1.5165 O 0 0 7.8367 1.0749 -3.4132 O 0 0 8.9875 -0.5281 -1.6755 O 0 0 6.7684 3.0766 -1.1498 O 0 0 7.8955 1.6640 0.7649 O 0 0 5.2923 1.8173 0.4822 O 0 0 0.5411 0.1712 -3.2532 O 0 0 1.1228 -2.8439 -2.8375 O 0 0 0.8140 5.0646 0.3993 H 0 0 3.8276 0.4615 -2.9360 H 0 0 4.8432 5.1835 -3.1070 H 0 0 4.1933 6.6005 -2.3157 H 0 0 1.8051 -2.5141 -0.3776 H 0 0 2.5460 -1.4296 -3.1617 H 0 0 1.0146 0.6556 -0.2894 H 0 0 -0.0312 -0.9162 -1.6302 H 0 0 4.2310 -2.7368 -0.0697 H 0 0 3.7308 -3.6147 -1.5386 H 0 0 6.1186 -3.7938 -4.3079 H 0 0 8.5101 0.9697 -4.1185 H 0 0 7.5950 3.3112 -1.6226 H 0 0 5.1397 2.4353 1.2283 H 0 0 -0.0034 0.9289 -2.9795 H 0 0 0.4707 -3.0908 -2.1600 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 36 > 2.34928 > -13.01382 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3911 3.5571 -2.3286 N 0 0 2.8440 2.3403 -2.0999 C 0 0 2.9357 4.6246 -1.6119 C 0 0 1.8724 2.0042 -1.2308 N 0 0 1.9154 4.3802 -0.6789 C 0 0 1.4497 3.0785 -0.5469 C 0 0 1.2521 5.2221 0.1805 N 0 0 0.4043 4.4511 0.8255 C 0 0 0.4856 3.1418 0.4228 N 0 0 3.4689 5.8858 -1.8028 N 0 0 -0.9734 -5.3836 2.3220 P 0 0 -2.3128 -5.1192 1.4639 O 0 0 -3.2954 -3.8401 1.4013 P 0 0 -2.5084 -2.7854 0.4665 O 0 0 -2.0902 -2.8136 -1.0924 P 0 0 -0.3843 -0.2228 0.5960 C 0 0 3 0 0 0 -0.5632 1.0695 -0.0136 O 0 0 0.6874 -0.0114 1.6589 C 0 0 3 0 0 0 -0.3118 2.0672 0.9906 C 0 0 3 0 0 0 0.3589 1.3736 2.1793 C 0 0 3 0 0 0 -0.0438 -1.2446 -0.4779 C 0 0 -1.1884 -1.4836 -1.2920 O 0 0 -1.0315 -4.0323 -1.1963 O 0 0 -3.2415 -2.9144 -2.0507 O 0 0 -4.5089 -4.3463 0.4600 O 0 0 -3.7210 -3.2978 2.7340 O 0 0 -0.4132 -6.8008 1.7862 O 0 0 -1.1734 -5.3326 3.8095 O 0 0 0.1061 -4.3176 1.7701 O 0 0 -0.5823 1.2547 3.2430 O 0 0 1.9913 0.0140 1.0929 O 0 0 3.2441 1.5283 -2.6973 H 0 0 -0.2842 4.7789 1.5927 H 0 0 4.2087 6.0187 -2.4787 H 0 0 3.1374 6.6733 -1.2623 H 0 0 -1.3411 -0.4713 1.0710 H 0 0 0.6559 -0.7867 2.4314 H 0 0 -1.2818 2.5015 1.2619 H 0 0 1.2347 1.9090 2.5615 H 0 0 0.7405 -0.8700 -1.1433 H 0 0 0.2989 -2.1804 -0.0304 H 0 0 -1.3718 -4.9508 -1.2481 H 0 0 -5.2018 -4.9219 0.8488 H 0 0 -0.2336 -6.9089 0.8280 H 0 0 0.3181 -4.3141 0.8127 H 0 0 -0.8070 2.1554 3.5331 H 0 0 2.2149 -0.8936 0.8261 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 37 > 2.41934 > -12.94376 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1104 4.2644 2.5863 N 0 0 0.6483 3.1905 2.9093 C 0 0 -0.3606 4.5172 1.2691 C 0 0 1.2231 2.2890 2.0905 N 0 0 0.1953 3.6334 0.3313 C 0 0 0.9548 2.5750 0.8067 C 0 0 0.1308 3.6003 -1.0396 N 0 0 0.8274 2.5398 -1.3907 C 0 0 1.3579 1.8883 -0.3110 N 0 0 -1.1324 5.5995 0.8899 N 0 0 -2.6327 0.2847 0.1017 P 0 0 -2.4064 -1.2885 -0.1698 O 0 0 -2.8884 -2.6076 0.6228 P 0 0 -2.1585 -3.8093 -0.1689 O 0 0 -0.6754 -4.4417 -0.1239 P 0 0 1.7596 -1.5023 -0.9732 C 0 0 3 0 0 0 1.2746 -0.4325 -0.1422 O 0 0 2.3639 -0.8026 -2.1813 C 0 0 3 0 0 0 2.1675 0.6857 -0.3035 C 0 0 3 0 0 0 3.0221 0.4111 -1.5496 C 0 0 3 0 0 0 0.6252 -2.4689 -1.2735 C 0 0 0.3175 -3.1671 -0.0706 O 0 0 -0.5724 -5.0353 1.3782 O 0 0 -0.3768 -5.4444 -1.2004 O 0 0 -2.0942 -2.5242 2.0279 O 0 0 -4.3756 -2.7635 0.7479 O 0 0 -4.2121 0.4044 0.4216 O 0 0 -2.1566 1.1698 -1.0126 O 0 0 -1.9310 0.5657 1.5289 O 0 0 4.3406 0.0494 -1.1397 O 0 0 1.3386 -0.3905 -3.0752 O 0 0 0.8138 3.0368 3.9701 H 0 0 0.9699 2.2081 -2.4092 H 0 0 -1.3191 5.7824 -0.0867 H 0 0 -1.5162 6.2122 1.5965 H 0 0 2.5423 -2.0130 -0.3966 H 0 0 3.0568 -1.4578 -2.7187 H 0 0 2.8007 0.7328 0.5909 H 0 0 3.1133 1.2628 -2.2296 H 0 0 0.9314 -3.1922 -2.0356 H 0 0 -0.2756 -1.9465 -1.6071 H 0 0 -0.9968 -5.8971 1.5759 H 0 0 -2.4215 -1.9130 2.7216 H 0 0 -4.5961 -0.1501 1.1335 H 0 0 -1.8373 1.4925 1.8359 H 0 0 4.7322 0.8262 -0.7048 H 0 0 1.7650 0.0917 -3.8040 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 38 > 2.4248 > -12.9383 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8623 -2.8228 -1.6595 N 0 0 -0.3332 -2.2667 -0.5452 C 0 0 -1.8763 -2.1710 -2.2969 C 0 0 -0.6655 -1.1099 0.0579 N 0 0 -2.3019 -0.9533 -1.7436 C 0 0 -1.6646 -0.4998 -0.5965 C 0 0 -3.2794 -0.0720 -2.1359 N 0 0 -3.2392 0.8976 -1.2484 C 0 0 -2.2736 0.6887 -0.2968 N 0 0 -2.4493 -2.6978 -3.4390 N 0 0 1.5623 1.0763 -3.0438 P 0 0 3.0724 0.8658 -2.5244 O 0 0 3.7198 -0.0382 -1.3573 P 0 0 2.7735 0.1946 -0.0709 O 0 0 2.8780 -0.3776 1.4363 P 0 0 -0.2453 1.7208 2.3202 C 0 0 3 0 0 0 -0.5722 1.7778 0.9209 O 0 0 -1.2525 0.7400 2.8965 C 0 0 3 0 0 0 -1.9980 1.5987 0.7995 C 0 0 3 0 0 0 -2.5220 1.1292 2.1591 C 0 0 3 0 0 0 1.2200 1.3491 2.4996 C 0 0 1.4491 0.0080 2.0871 O 0 0 2.7648 -1.9785 1.2410 O 0 0 4.0788 0.0741 2.2145 O 0 0 3.3852 -1.5544 -1.8066 O 0 0 5.1775 0.2230 -1.1110 O 0 0 1.7382 2.0051 -4.3561 O 0 0 0.6156 1.6412 -2.0260 O 0 0 1.1149 -0.3476 -3.6599 O 0 0 -3.1479 2.2303 2.8163 O 0 0 -1.3564 0.8501 4.3000 O 0 0 0.4656 -2.8311 -0.0777 H 0 0 -3.8784 1.7702 -1.2443 H 0 0 -2.1138 -3.5777 -3.8065 H 0 0 -3.2004 -2.2123 -3.9104 H 0 0 -0.3937 2.7249 2.7391 H 0 0 -0.9877 -0.2921 2.6437 H 0 0 -2.4160 2.5737 0.5211 H 0 0 -3.2507 0.3140 2.1141 H 0 0 1.5107 1.4303 3.5515 H 0 0 1.8489 2.0221 1.9065 H 0 0 3.5528 -2.4742 0.9324 H 0 0 2.4521 -1.8106 -1.9630 H 0 0 2.3332 1.7016 -5.0743 H 0 0 0.7760 -1.0421 -3.0570 H 0 0 -3.9333 2.4703 2.2953 H 0 0 -2.1028 0.2942 4.5816 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 39 > 2.48837 > -12.87473 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8670 5.4170 1.0986 N 0 0 1.9493 4.7317 1.5370 C 0 0 -0.0352 4.7754 0.3016 C 0 0 2.2895 3.4507 1.2968 N 0 0 0.2291 3.4334 -0.0116 C 0 0 1.3783 2.8571 0.5099 C 0 0 -0.4640 2.5251 -0.7724 N 0 0 0.2416 1.4169 -0.7079 C 0 0 1.3714 1.5655 0.0522 N 0 0 -1.1583 5.4295 -0.1689 N 0 0 -3.7393 1.1299 0.0099 P 0 0 -3.0330 -0.3157 -0.1025 O 0 0 -2.6276 -1.4063 1.0149 P 0 0 -1.9786 -2.6315 0.1909 O 0 0 -1.0337 -2.7092 -1.1147 P 0 0 2.2741 -1.7459 0.8125 C 0 0 3 0 0 0 1.7653 -0.4463 1.1841 O 0 0 3.3187 -1.5095 -0.2773 C 0 0 3 0 0 0 2.3658 0.5502 0.3403 C 0 0 3 0 0 0 2.9108 -0.1809 -0.8775 C 0 0 3 0 0 0 1.0930 -2.6456 0.4520 C 0 0 0.3897 -2.0993 -0.6542 O 0 0 -0.7446 -4.2926 -1.2770 O 0 0 -1.6056 -2.0622 -2.3430 O 0 0 -1.3704 -0.7276 1.7693 O 0 0 -3.7472 -1.8078 1.9311 O 0 0 -5.1692 0.8442 0.7058 O 0 0 -3.8224 1.8900 -1.2819 O 0 0 -2.9081 1.8905 1.1694 O 0 0 4.0149 0.4988 -1.4507 O 0 0 3.3560 -2.5402 -1.2448 O 0 0 2.6330 5.2908 2.1666 H 0 0 -0.0225 0.4868 -1.1900 H 0 0 -1.3147 6.3966 0.0801 H 0 0 -1.8262 4.9496 -0.7570 H 0 0 2.7630 -2.1696 1.6974 H 0 0 4.3166 -1.4393 0.1730 H 0 0 3.1754 1.0236 0.9084 H 0 0 2.1694 -0.3259 -1.6696 H 0 0 0.4099 -2.7163 1.3037 H 0 0 1.4357 -3.6535 0.1984 H 0 0 -1.4189 -4.8534 -1.7160 H 0 0 -0.5986 -0.4358 1.2404 H 0 0 -5.9074 0.5102 0.1531 H 0 0 -2.8212 1.4641 2.0483 H 0 0 4.6900 0.6217 -0.7620 H 0 0 3.9807 -2.2674 -1.9384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 40 > 2.54128 > -12.82182 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2440 2.9475 -0.7079 N 0 0 2.4051 2.8008 0.3450 C 0 0 3.2685 1.9773 -1.6672 C 0 0 1.5485 1.7946 0.6049 N 0 0 2.4105 0.8814 -1.4899 C 0 0 1.6051 0.8647 -0.3613 C 0 0 2.1959 -0.2418 -2.2512 N 0 0 1.2818 -0.9290 -1.5989 C 0 0 0.8917 -0.3024 -0.4464 N 0 0 4.1068 2.0830 -2.7609 N 0 0 2.8516 -9.8275 1.1031 P 0 0 1.8452 -8.5828 0.9035 O 0 0 1.6469 -7.5558 -0.3247 P 0 0 0.5494 -6.4987 0.2038 O 0 0 -1.0137 -6.6826 0.5676 P 0 0 -1.0678 -2.8444 0.8369 C 0 0 3 0 0 0 -0.9367 -1.7485 -0.0790 O 0 0 0.2187 -2.8500 1.6567 C 0 0 3 0 0 0 -0.0919 -0.7530 0.5254 C 0 0 3 0 0 0 0.5311 -1.3717 1.7805 C 0 0 3 0 0 0 -1.3659 -4.1199 0.0661 C 0 0 -1.5019 -5.1977 0.9790 O 0 0 -1.7097 -6.9503 -0.8676 O 0 0 -1.2851 -7.7391 1.5987 O 0 0 3.0164 -6.6966 -0.3306 O 0 0 1.3121 -8.2030 -1.6366 O 0 0 4.3081 -9.1356 1.2099 O 0 0 2.7360 -10.8925 0.0518 O 0 0 2.5638 -10.3399 2.6079 O 0 0 -0.1319 -0.8558 2.9320 O 0 0 1.2779 -3.5092 0.9738 O 0 0 2.4276 3.6021 1.0757 H 0 0 0.8752 -1.8788 -1.9186 H 0 0 4.7072 2.8909 -2.8544 H 0 0 4.1222 1.3632 -3.4708 H 0 0 -1.9108 -2.6141 1.5017 H 0 0 0.0778 -3.3486 2.6206 H 0 0 -0.7248 0.1121 0.7570 H 0 0 1.6018 -1.1682 1.8870 H 0 0 -2.3043 -4.0129 -0.4892 H 0 0 -0.5880 -4.3235 -0.6782 H 0 0 -2.6513 -7.2238 -0.8930 H 0 0 3.2927 -6.2415 0.4931 H 0 0 4.4495 -8.4301 1.8764 H 0 0 2.9784 -11.1752 2.9117 H 0 0 0.0568 0.0975 2.9722 H 0 0 1.3739 -3.1087 0.0943 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 41 > 2.56037 > -12.80273 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3386 5.7268 -1.8984 N 0 0 0.0012 4.7964 -2.8218 C 0 0 -0.6719 5.3124 -0.6420 C 0 0 0.0649 3.4579 -2.6849 N 0 0 -0.6397 3.9311 -0.3953 C 0 0 -0.2724 3.0937 -1.4380 C 0 0 -0.9130 3.2002 0.7352 N 0 0 -0.7136 1.9461 0.3888 C 0 0 -0.3186 1.8262 -0.9162 N 0 0 -1.0222 6.2249 0.3350 N 0 0 2.5177 1.2742 3.0610 P 0 0 1.0531 0.6439 3.3162 O 0 0 0.4808 -0.2073 4.5648 P 0 0 -0.9481 -0.7476 4.0446 O 0 0 -1.3896 -1.8048 2.9081 P 0 0 0.1156 -1.5305 -0.6945 C 0 0 3 0 0 0 -0.7804 -0.4770 -1.0963 O 0 0 1.4562 -0.8528 -0.4575 C 0 0 3 0 0 0 0.0024 0.6072 -1.6395 C 0 0 3 0 0 0 1.4651 0.1644 -1.5778 C 0 0 3 0 0 0 -0.4570 -2.2723 0.5052 C 0 0 -0.4460 -1.4308 1.6507 O 0 0 -0.7846 -3.2083 3.4382 O 0 0 -2.8604 -1.8297 2.6102 O 0 0 1.4100 -1.5300 4.5849 O 0 0 0.4251 0.5390 5.8656 O 0 0 2.7245 2.2876 4.3033 O 0 0 3.6258 0.2805 2.8748 O 0 0 2.2975 2.2769 1.8134 O 0 0 2.3832 1.2094 -1.3303 O 0 0 2.5353 -1.7594 -0.5805 O 0 0 0.2569 5.1833 -3.8025 H 0 0 -0.8359 1.0974 1.0454 H 0 0 -1.0300 7.2117 0.1162 H 0 0 -1.2657 5.9169 1.2666 H 0 0 0.1832 -2.2370 -1.5322 H 0 0 1.5281 -0.3547 0.5148 H 0 0 -0.3158 0.7558 -2.6774 H 0 0 1.7566 -0.3225 -2.5175 H 0 0 0.1416 -3.1610 0.7275 H 0 0 -1.4877 -2.5784 0.2992 H 0 0 -1.2616 -3.6904 4.1468 H 0 0 2.3049 -1.4744 4.9826 H 0 0 2.9906 1.9224 5.1736 H 0 0 2.2790 1.9107 0.9040 H 0 0 2.3181 1.8357 -2.0713 H 0 0 2.4366 -2.4286 0.1179 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 42 > 2.58315 > -12.77995 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9083 1.4042 -3.5956 N 0 0 -2.4587 0.2080 -3.1489 C 0 0 -2.1730 2.5219 -3.3277 C 0 0 -1.3429 -0.0624 -2.4456 N 0 0 -0.9875 2.3479 -2.5967 C 0 0 -0.6517 1.0613 -2.2005 C 0 0 -0.0395 3.2476 -2.1717 N 0 0 0.8529 2.5254 -1.5289 C 0 0 0.5246 1.1955 -1.5135 N 0 0 -2.5902 3.7656 -3.7632 N 0 0 1.0239 1.7627 3.3942 P 0 0 -0.4757 1.2863 3.7518 O 0 0 -1.6514 0.6546 2.8460 P 0 0 -1.1158 -0.8089 2.4236 O 0 0 -1.8325 -1.9748 1.5630 P 0 0 0.6651 -2.0377 -0.3407 C 0 0 3 0 0 0 0.4136 -0.6459 -0.0649 O 0 0 2.0275 -2.0740 -1.0184 C 0 0 3 0 0 0 1.2982 0.1559 -0.8642 C 0 0 3 0 0 0 2.0088 -0.7896 -1.8207 C 0 0 3 0 0 0 0.6219 -2.8265 0.9646 C 0 0 -0.7058 -3.1194 1.3929 O 0 0 -2.8586 -2.6316 2.6277 O 0 0 -2.4837 -1.5118 0.2925 O 0 0 -2.8189 0.3359 3.9179 O 0 0 -2.0846 1.5157 1.6951 O 0 0 1.7264 0.4331 2.8043 O 0 0 1.7554 2.3984 4.5404 O 0 0 0.8590 2.7133 2.0987 O 0 0 3.3166 -0.3413 -2.1312 O 0 0 2.1649 -3.1973 -1.8683 O 0 0 -3.0822 -0.6460 -3.3906 H 0 0 1.7468 2.9090 -1.0560 H 0 0 -2.0441 4.5924 -3.5627 H 0 0 -3.4518 3.8493 -4.2852 H 0 0 -0.1214 -2.3941 -1.0172 H 0 0 2.8543 -2.0755 -0.2978 H 0 0 2.0029 0.6489 -0.1837 H 0 0 1.4713 -0.9249 -2.7662 H 0 0 1.1192 -3.7932 0.8382 H 0 0 1.1272 -2.2912 1.7742 H 0 0 -3.5177 -3.2838 2.3081 H 0 0 -2.6077 -0.2238 4.6951 H 0 0 1.2975 -0.0307 2.0549 H 0 0 1.6362 3.2185 1.7785 H 0 0 3.8084 -0.2336 -1.2994 H 0 0 2.0905 -3.9946 -1.3170 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 43 > 2.60178 > -12.76132 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8233 -0.0483 -3.4920 N 0 0 -0.2883 0.1591 -2.2657 C 0 0 -2.1778 -0.1687 -3.6034 C 0 0 -0.9177 0.2718 -1.0809 N 0 0 -2.9289 -0.0673 -2.4222 C 0 0 -2.2452 0.1495 -1.2346 C 0 0 -4.2819 -0.1451 -2.1945 N 0 0 -4.4197 0.0215 -0.8966 C 0 0 -3.2154 0.2073 -0.2707 N 0 0 -2.7714 -0.3816 -4.8332 N 0 0 -6.9400 4.5593 5.7757 P 0 0 -6.1004 3.3849 6.4953 O 0 0 -4.8730 2.4824 5.9635 P 0 0 -3.6314 3.5077 5.8461 O 0 0 -2.0855 3.2416 5.4644 P 0 0 -1.1771 1.1836 2.3310 C 0 0 3 0 0 0 -2.1727 1.5445 1.3552 O 0 0 -1.6943 -0.0751 3.0149 C 0 0 3 0 0 0 -3.0416 0.4158 1.1534 C 0 0 3 0 0 0 -2.4168 -0.7667 1.8803 C 0 0 3 0 0 0 -0.9414 2.3565 3.2732 C 0 0 -2.1487 2.6570 3.9613 O 0 0 -1.4867 4.7316 5.2780 O 0 0 -1.3426 2.3878 6.4510 O 0 0 -4.4927 1.5736 7.2452 O 0 0 -5.1632 1.7038 4.7133 O 0 0 -7.8763 5.1375 6.9603 O 0 0 -7.6924 4.1384 4.5471 O 0 0 -5.8729 5.7477 5.5332 O 0 0 -3.4034 -1.6529 2.3789 O 0 0 -0.6363 -0.8750 3.5092 O 0 0 0.7923 0.2458 -2.2354 H 0 0 -5.3590 0.0172 -0.3606 H 0 0 -2.1958 -0.4480 -5.6616 H 0 0 -3.7751 -0.4729 -4.9138 H 0 0 -0.2443 0.9765 1.7917 H 0 0 -2.3856 0.1328 3.8399 H 0 0 -4.0221 0.6746 1.5722 H 0 0 -1.7190 -1.3427 1.2611 H 0 0 -0.6551 3.2496 2.7090 H 0 0 -0.1477 2.1193 3.9886 H 0 0 -1.9344 5.3466 4.6588 H 0 0 -4.2887 2.0167 8.0961 H 0 0 -7.4534 5.4467 7.7896 H 0 0 -5.2545 5.6811 4.7748 H 0 0 -3.8925 -2.0037 1.6152 H 0 0 -0.1682 -0.3551 4.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 44 > 2.67561 > -12.68749 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.2375 -3.5630 2.6979 N 0 0 3.7968 -2.7761 1.6885 C 0 0 3.7639 -3.3398 3.9578 C 0 0 2.9174 -1.7580 1.7387 N 0 0 2.8422 -2.2940 4.1193 C 0 0 2.4764 -1.5721 2.9923 C 0 0 2.1923 -1.8155 5.2320 N 0 0 1.4446 -0.8263 4.7919 C 0 0 1.5750 -0.6445 3.4404 N 0 0 4.1830 -4.1194 5.0194 N 0 0 -5.7033 0.1407 -4.4389 P 0 0 -4.4196 0.6422 -3.6038 O 0 0 -4.0134 2.0794 -2.9945 P 0 0 -2.5353 1.8660 -2.3856 O 0 0 -1.1594 1.3370 -3.0422 P 0 0 0.6628 0.4679 0.3442 C 0 0 3 0 0 0 0.2887 -0.2833 1.5090 O 0 0 1.0806 1.8420 0.8497 C 0 0 3 0 0 0 0.8653 0.3536 2.6633 C 0 0 3 0 0 0 1.7468 1.4907 2.1622 C 0 0 3 0 0 0 -0.5016 0.4960 -0.6342 C 0 0 -0.1218 1.1914 -1.8110 O 0 0 -1.4955 -0.1846 -3.4746 O 0 0 -0.6524 2.1888 -4.1708 O 0 0 -3.7619 2.9974 -4.3010 O 0 0 -5.0052 2.6470 -2.0211 O 0 0 -6.9635 0.5985 -3.5353 O 0 0 -5.6967 -1.3205 -4.7817 O 0 0 -5.7864 1.1228 -5.7184 O 0 0 1.7230 2.5948 3.0500 O 0 0 1.9909 2.4807 -0.0251 O 0 0 4.2079 -2.9972 0.7095 H 0 0 0.7916 -0.2145 5.3996 H 0 0 4.8463 -4.8655 4.8604 H 0 0 3.8291 -3.9556 5.9523 H 0 0 1.5167 -0.0315 -0.1326 H 0 0 0.2242 2.5078 1.0133 H 0 0 0.0391 0.7263 3.2807 H 0 0 2.7926 1.1998 2.0086 H 0 0 -1.3722 0.9828 -0.1810 H 0 0 -0.7971 -0.5279 -0.8861 H 0 0 -1.8822 -0.7990 -2.8157 H 0 0 -3.1276 2.6910 -4.9835 H 0 0 -7.0478 1.5434 -3.2845 H 0 0 -5.1992 0.9537 -6.4858 H 0 0 2.0864 2.2926 3.8999 H 0 0 1.5439 2.5945 -0.8811 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 45 > 2.72003 > -12.64307 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4756 0.3349 4.9204 N 0 0 1.6258 0.3259 4.2057 C 0 0 -0.6883 -0.0021 4.2931 C 0 0 1.8076 0.0219 2.9061 N 0 0 -0.6074 -0.3390 2.9334 C 0 0 0.6401 -0.3016 2.3288 C 0 0 -1.5705 -0.7146 2.0289 N 0 0 -0.9241 -0.8983 0.8973 C 0 0 0.4171 -0.6567 1.0245 N 0 0 -1.8883 -0.0050 4.9789 N 0 0 -1.4144 2.9963 0.5580 P 0 0 -1.2436 2.1380 -0.7952 O 0 0 -2.2239 1.8692 -2.0473 P 0 0 -1.4288 0.7993 -2.9561 O 0 0 -0.0860 0.9558 -3.8388 P 0 0 1.3453 -1.4109 -2.2425 C 0 0 3 0 0 0 0.8123 -0.4804 -1.2843 O 0 0 1.6749 -2.6561 -1.4262 C 0 0 3 0 0 0 1.4311 -0.7268 -0.0133 C 0 0 3 0 0 0 2.1364 -2.0812 -0.0998 C 0 0 3 0 0 0 0.3265 -1.6216 -3.3560 C 0 0 0.3197 -0.5425 -4.2889 O 0 0 -0.6235 1.6181 -5.2135 O 0 0 1.0144 1.7389 -3.1819 O 0 0 -3.4285 0.9972 -1.4140 O 0 0 -2.6666 3.1028 -2.7785 O 0 0 -1.8592 4.4611 0.0378 O 0 0 -0.2075 3.0078 1.4506 O 0 0 -2.7542 2.4259 1.2570 O 0 0 3.5446 -1.8689 -0.1558 O 0 0 0.5271 -3.4718 -1.2247 O 0 0 2.5195 0.6014 4.7550 H 0 0 -1.3810 -1.1958 -0.0363 H 0 0 -1.9050 0.2465 5.9577 H 0 0 -2.7494 -0.2540 4.5113 H 0 0 2.2632 -0.9604 -2.6405 H 0 0 2.4344 -3.2665 -1.9244 H 0 0 2.1326 0.0961 0.1685 H 0 0 1.9271 -2.7399 0.7497 H 0 0 -0.6882 -1.7372 -2.9611 H 0 0 0.5764 -2.5206 -3.9280 H 0 0 -1.3443 1.1686 -5.7038 H 0 0 -3.2141 0.1724 -0.9291 H 0 0 -2.6462 4.5391 -0.5424 H 0 0 -2.7027 1.5940 1.7738 H 0 0 3.8112 -1.4676 0.6891 H 0 0 -0.1709 -2.9277 -0.8257 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 46 > 2.75709 > -12.60601 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2035 3.7286 -3.7585 N 0 0 -0.5314 3.7593 -2.5836 C 0 0 -1.5809 2.5201 -4.2670 C 0 0 -0.1599 2.7294 -1.7996 N 0 0 -1.2397 1.3791 -3.5242 C 0 0 -0.5507 1.5617 -2.3342 C 0 0 -1.4615 0.0425 -3.7521 N 0 0 -0.9171 -0.5757 -2.7254 C 0 0 -0.3548 0.3000 -1.8353 N 0 0 -2.2687 2.4399 -5.4634 N 0 0 -2.8715 -6.5061 -2.7675 P 0 0 -1.4967 -7.3496 -2.6720 O 0 0 0.0182 -6.9403 -3.0516 P 0 0 0.4450 -5.9146 -1.8799 O 0 0 0.5623 -6.0881 -0.2787 P 0 0 0.6143 -2.2010 0.2009 C 0 0 3 0 0 0 -0.3353 -1.1373 0.0240 O 0 0 1.7410 -1.9268 -0.7853 C 0 0 3 0 0 0 0.3344 -0.0216 -0.5976 C 0 0 3 0 0 0 1.8034 -0.4151 -0.7442 C 0 0 3 0 0 0 -0.0683 -3.5445 -0.0073 C 0 0 0.8527 -4.5907 0.2606 O 0 0 -0.9524 -6.3902 0.2005 O 0 0 1.5706 -7.1044 0.1723 O 0 0 0.8647 -8.2751 -2.7120 O 0 0 0.2081 -6.4125 -4.4431 O 0 0 -3.9830 -7.5548 -2.2423 O 0 0 -2.8498 -5.1863 -2.0550 O 0 0 -3.1487 -6.4263 -4.3575 O 0 0 2.4214 0.1357 -1.8898 O 0 0 2.9543 -2.5156 -0.3568 O 0 0 -0.2562 4.7463 -2.2277 H 0 0 -0.9029 -1.6471 -2.5816 H 0 0 -2.4962 3.2866 -5.9669 H 0 0 -2.5479 1.5436 -5.8386 H 0 0 0.9962 -2.1515 1.2294 H 0 0 1.5124 -2.2907 -1.7936 H 0 0 0.2270 0.8417 0.0685 H 0 0 2.3697 -0.0838 0.1355 H 0 0 -0.9234 -3.6416 0.6704 H 0 0 -0.4565 -3.6259 -1.0281 H 0 0 -1.3117 -7.2961 0.0906 H 0 0 0.8525 -9.0192 -3.3509 H 0 0 -4.9062 -7.2455 -2.1240 H 0 0 -3.9003 -5.8861 -4.6816 H 0 0 3.3218 -0.2273 -1.9414 H 0 0 3.6503 -2.2339 -0.9744 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 47 > 2.80525 > -12.55785 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7589 -2.5388 0.8352 N 0 0 3.5033 -1.2307 0.5983 C 0 0 2.7910 -3.2993 1.4238 C 0 0 2.3858 -0.5297 0.8672 N 0 0 1.5826 -2.6612 1.7448 C 0 0 1.4599 -1.3127 1.4418 C 0 0 0.4326 -3.1309 2.3328 N 0 0 -0.3732 -2.0920 2.3862 C 0 0 0.2016 -0.9672 1.8561 N 0 0 3.0055 -4.6393 1.6867 N 0 0 -3.7829 -1.4391 -1.7996 P 0 0 -3.8668 0.1475 -2.0769 O 0 0 -2.9168 1.1435 -2.9192 P 0 0 -1.4257 0.8258 -2.3957 O 0 0 0.0032 1.4850 -2.7506 P 0 0 0.2063 2.1662 0.4632 C 0 0 3 0 0 0 -0.2972 0.8176 0.4189 O 0 0 -0.0658 2.6475 1.8810 C 0 0 3 0 0 0 -0.4391 0.3302 1.7630 C 0 0 3 0 0 0 0.1507 1.3853 2.6865 C 0 0 3 0 0 0 -0.5004 3.0016 -0.5971 C 0 0 0.0798 2.8499 -1.8897 O 0 0 1.0598 0.4954 -2.0297 O 0 0 0.2538 1.6595 -4.2209 O 0 0 -2.9346 0.5199 -4.4108 O 0 0 -3.3159 2.5886 -2.8485 O 0 0 -2.4918 -1.5993 -0.8394 O 0 0 -3.7441 -2.2979 -3.0300 O 0 0 -5.0206 -1.7488 -0.8086 O 0 0 -0.5477 1.4482 3.9177 O 0 0 0.8400 3.6603 2.2778 O 0 0 4.3076 -0.6744 0.1291 H 0 0 -1.3754 -2.0962 2.7928 H 0 0 3.8897 -5.0619 1.4388 H 0 0 2.2856 -5.2012 2.1203 H 0 0 1.2830 2.1328 0.2563 H 0 0 -1.0892 3.0210 2.0091 H 0 0 -1.5100 0.1842 1.9499 H 0 0 1.2141 1.2326 2.9043 H 0 0 -0.4154 4.0658 -0.3557 H 0 0 -1.5653 2.7572 -0.6543 H 0 0 2.0131 0.5837 -2.2422 H 0 0 -2.6879 -0.4215 -4.5337 H 0 0 -2.4538 -1.0801 -0.0084 H 0 0 -5.9208 -1.8373 -1.1879 H 0 0 -0.4481 0.5846 4.3534 H 0 0 0.7091 4.4206 1.6864 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 48 > 2.83315 > -12.52995 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0636 -2.0661 -1.4568 N 0 0 5.1822 -2.6702 -2.2884 C 0 0 5.5873 -1.4231 -0.3515 C 0 0 3.8410 -2.7399 -2.1874 N 0 0 4.1978 -1.4352 -0.1541 C 0 0 3.4155 -2.0982 -1.0881 C 0 0 3.4121 -0.8901 0.8325 N 0 0 2.1784 -1.2128 0.5060 C 0 0 2.1273 -1.9521 -0.6452 N 0 0 6.4481 -0.7916 0.5265 N 0 0 -4.5661 4.2888 1.0389 P 0 0 -4.1706 2.8262 1.5959 O 0 0 -2.7518 2.0789 1.7774 P 0 0 -3.1709 0.5993 2.2729 O 0 0 -4.1143 -0.5282 1.6019 P 0 0 -1.2567 -2.1175 -0.5936 C 0 0 3 0 0 0 -0.0372 -2.8172 -0.3001 O 0 0 -0.8419 -0.9187 -1.4342 C 0 0 3 0 0 0 0.9435 -2.4797 -1.3032 C 0 0 3 0 0 0 0.2915 -1.4883 -2.2651 C 0 0 3 0 0 0 -1.9606 -1.7473 0.7040 C 0 0 -3.2172 -1.1558 0.4114 O 0 0 -4.1614 -1.6900 2.7267 O 0 0 -5.4639 -0.0288 1.1749 O 0 0 -2.2469 1.8396 0.2611 O 0 0 -1.7667 2.7767 2.6680 O 0 0 -3.6511 5.2904 1.9169 O 0 0 -6.0373 4.5819 1.0674 O 0 0 -3.8870 4.3383 -0.4266 O 0 0 -0.2023 -2.1919 -3.4037 O 0 0 -1.8901 -0.4045 -2.2273 O 0 0 5.6167 -3.1644 -3.1507 H 0 0 1.2950 -0.9378 1.0656 H 0 0 6.0921 -0.3142 1.3436 H 0 0 7.4432 -0.8068 0.3493 H 0 0 -1.9111 -2.7814 -1.1731 H 0 0 -0.4519 -0.1161 -0.7969 H 0 0 1.2332 -3.4132 -1.7991 H 0 0 0.9682 -0.7144 -2.6398 H 0 0 -1.3479 -1.0588 1.2960 H 0 0 -2.1166 -2.6456 1.3111 H 0 0 -4.7948 -2.4305 2.6153 H 0 0 -1.8530 2.5910 -0.2311 H 0 0 -3.7963 6.2571 1.8375 H 0 0 -4.0813 5.0999 -1.0133 H 0 0 -0.7722 -2.9171 -3.0979 H 0 0 -2.6057 -0.1344 -1.6268 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 49 > 2.8467 > -12.5164 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.4725 1.4449 -0.6559 N 0 0 5.7619 0.9248 -1.6848 C 0 0 5.9637 1.3491 0.6067 C 0 0 4.5712 0.2961 -1.6535 N 0 0 4.7211 0.7115 0.7485 C 0 0 4.1064 0.2271 -0.3965 C 0 0 3.9491 0.4526 1.8560 N 0 0 2.8896 -0.1787 1.3955 C 0 0 2.9351 -0.3356 0.0360 N 0 0 6.6556 1.8605 1.6887 N 0 0 -1.3779 1.5955 1.9051 P 0 0 -1.5998 0.5764 3.1360 O 0 0 -2.9286 -0.0832 3.7726 P 0 0 -3.4265 -1.1293 2.6484 O 0 0 -2.7383 -2.4092 1.9457 P 0 0 -0.0635 -2.1322 -0.4280 C 0 0 3 0 0 0 0.6541 -0.8987 -0.2043 O 0 0 0.8165 -2.9961 -1.3302 C 0 0 3 0 0 0 1.9561 -0.9933 -0.8045 C 0 0 3 0 0 0 2.2159 -2.4720 -1.0772 C 0 0 3 0 0 0 -0.3345 -2.7606 0.9357 C 0 0 -1.2298 -1.9125 1.6471 O 0 0 -2.5528 -3.4606 3.1604 O 0 0 -3.4797 -2.9480 0.7572 O 0 0 -2.3496 -1.0339 4.9450 O 0 0 -3.9752 0.8940 4.2212 O 0 0 -2.2043 0.9311 0.6847 O 0 0 0.0515 1.9180 1.5848 O 0 0 -2.2801 2.8786 2.2976 O 0 0 2.7573 -3.1148 0.0710 O 0 0 0.4628 -2.7769 -2.6943 O 0 0 6.2142 1.0297 -2.6650 H 0 0 2.0697 -0.5429 1.9997 H 0 0 6.2766 1.7875 2.6234 H 0 0 7.5504 2.3079 1.5441 H 0 0 -1.0103 -1.8670 -0.9122 H 0 0 0.7012 -4.0651 -1.1276 H 0 0 1.8987 -0.4306 -1.7443 H 0 0 2.9081 -2.6094 -1.9140 H 0 0 -0.7666 -3.7611 0.8311 H 0 0 0.5761 -2.8342 1.5366 H 0 0 -3.3286 -3.9816 3.4585 H 0 0 -2.0946 -0.6290 5.8010 H 0 0 -1.7982 0.1902 0.1871 H 0 0 -1.9250 3.5264 2.9426 H 0 0 2.8665 -4.0563 -0.1467 H 0 0 0.4662 -1.8201 -2.8659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 50 > 2.91806 > -12.44504 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6323 -3.0953 5.2844 N 0 0 2.9670 -1.9373 5.5073 C 0 0 3.6781 -3.5912 4.0142 C 0 0 2.3097 -1.1605 4.6248 N 0 0 3.0218 -2.8546 3.0162 C 0 0 2.3770 -1.6845 3.3909 C 0 0 2.8848 -3.0709 1.6659 N 0 0 2.1745 -2.0537 1.2269 C 0 0 1.8353 -1.1903 2.2348 N 0 0 4.3463 -4.7685 3.7364 N 0 0 -4.8063 -0.8075 -5.0546 P 0 0 -3.3163 -0.7372 -4.4404 O 0 0 -2.3917 0.5293 -4.0575 P 0 0 -3.1832 1.2632 -2.8589 O 0 0 -2.8193 2.5345 -1.9342 P 0 0 -0.0112 0.8062 0.1853 C 0 0 3 0 0 0 -0.0335 -0.2008 1.2085 O 0 0 0.8307 1.9460 0.7399 C 0 0 3 0 0 0 1.0697 0.0356 2.1026 C 0 0 3 0 0 0 1.8787 1.1913 1.5276 C 0 0 3 0 0 0 -1.4353 1.2073 -0.1653 C 0 0 -1.4199 2.1566 -1.2198 O 0 0 -2.3960 3.6724 -3.0025 O 0 0 -3.9146 2.9527 -0.9960 O 0 0 -1.1189 -0.1493 -3.3281 O 0 0 -2.0428 1.4161 -5.2173 O 0 0 -5.1239 -2.3922 -5.0973 O 0 0 -4.9826 -0.1092 -6.3713 O 0 0 -5.7699 -0.2693 -3.8750 O 0 0 2.4207 2.0071 2.5517 O 0 0 1.4252 2.7194 -0.2850 O 0 0 2.9635 -1.5904 6.5349 H 0 0 1.8821 -1.8925 0.1983 H 0 0 4.8083 -5.2686 4.4833 H 0 0 4.3779 -5.1353 2.7949 H 0 0 0.4709 0.3829 -0.7059 H 0 0 0.2565 2.6119 1.3954 H 0 0 0.6499 0.2766 3.0860 H 0 0 2.7016 0.8653 0.8797 H 0 0 -1.9438 1.6393 0.7038 H 0 0 -2.0103 0.3250 -0.4678 H 0 0 -1.6904 3.4727 -3.6539 H 0 0 -1.2734 -0.7641 -2.5798 H 0 0 -5.0436 -2.9127 -4.2698 H 0 0 -5.8342 0.6969 -3.7189 H 0 0 3.0176 1.4519 3.0821 H 0 0 0.7060 3.1155 -0.8061 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 51 > 2.96375 > -12.39935 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4781 1.0424 1.2853 N 0 0 2.1455 0.8155 1.2326 C 0 0 4.3140 0.1789 0.6406 C 0 0 1.4863 -0.1788 0.6100 N 0 0 3.7231 -0.8975 -0.0400 C 0 0 2.3394 -1.0067 -0.0108 C 0 0 4.2746 -1.9213 -0.7708 N 0 0 3.2505 -2.6380 -1.1793 C 0 0 2.0532 -2.1268 -0.7448 N 0 0 5.6831 0.3682 0.6651 N 0 0 -0.7295 3.1680 -0.7146 P 0 0 -1.5309 2.2560 0.3504 O 0 0 -2.1664 2.6509 1.7828 P 0 0 -2.6751 1.2459 2.3930 O 0 0 -3.7942 0.1987 1.8861 P 0 0 -1.3073 -2.0692 -0.1725 C 0 0 3 0 0 0 -0.0545 -2.7024 0.1347 O 0 0 -1.0363 -1.1739 -1.3708 C 0 0 3 0 0 0 0.7586 -2.7066 -1.0555 C 0 0 3 0 0 0 -0.0457 -2.0091 -2.1525 C 0 0 3 0 0 0 -1.8230 -1.3294 1.0530 C 0 0 -3.0489 -0.6811 0.7502 O 0 0 -3.9454 -0.8224 3.1319 O 0 0 -5.0850 0.8199 1.4381 O 0 0 -0.8722 2.9919 2.6896 O 0 0 -3.2091 3.7289 1.7447 O 0 0 -0.5787 2.2475 -2.0327 O 0 0 0.5706 3.7180 -0.2024 O 0 0 -1.7862 4.3035 -1.1674 O 0 0 0.7499 -1.2288 -3.0229 O 0 0 -2.2177 -0.9297 -2.1107 O 0 0 1.5275 1.5311 1.7633 H 0 0 3.3127 -3.5288 -1.7896 H 0 0 6.0694 1.1564 1.1663 H 0 0 6.3010 -0.2724 0.1858 H 0 0 -2.0307 -2.8492 -0.4453 H 0 0 -0.6041 -0.2131 -1.0784 H 0 0 0.9341 -3.7549 -1.3250 H 0 0 -0.5740 -2.7546 -2.7599 H 0 0 -1.0919 -0.5917 1.3974 H 0 0 -1.9742 -2.0378 1.8747 H 0 0 -4.4962 -0.5549 3.8981 H 0 0 -0.4381 3.8653 2.5855 H 0 0 -1.3860 1.8713 -2.4432 H 0 0 -2.6562 4.0261 -1.5254 H 0 0 0.1511 -0.7635 -3.6311 H 0 0 -1.9652 -0.4446 -2.9145 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 52 > 2.99773 > -12.36537 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8574 -4.0360 4.1974 N 0 0 1.0792 -3.0156 4.6300 C 0 0 2.4105 -3.9556 2.9526 C 0 0 0.7488 -1.8776 3.9894 N 0 0 2.1273 -2.8053 2.2000 C 0 0 1.3103 -1.8400 2.7710 C 0 0 2.5214 -2.4219 0.9405 N 0 0 1.9577 -1.2487 0.7488 C 0 0 1.2074 -0.8555 1.8258 N 0 0 3.2137 -4.9703 2.4668 N 0 0 -2.4229 -1.6348 -1.7904 P 0 0 -2.9870 -1.2890 -3.2602 O 0 0 -3.3710 0.1029 -3.9778 P 0 0 -2.0147 0.9773 -3.9677 O 0 0 -1.5522 2.2055 -3.0261 P 0 0 -0.0217 1.8444 0.1925 C 0 0 3 0 0 0 -0.3283 0.5539 0.7510 O 0 0 0.5395 2.6601 1.3438 C 0 0 3 0 0 0 0.4537 0.3787 1.9464 C 0 0 3 0 0 0 1.3315 1.6150 2.0992 C 0 0 3 0 0 0 -1.2779 2.4444 -0.4200 C 0 0 -1.6825 1.6376 -1.5206 O 0 0 0.0428 2.2830 -3.2816 O 0 0 -2.2876 3.4888 -3.2848 O 0 0 -3.5268 -0.3206 -5.5308 O 0 0 -4.5720 0.7972 -3.4047 O 0 0 -2.3987 -3.2508 -1.7667 O 0 0 -3.1891 -1.0052 -0.6639 O 0 0 -0.8578 -1.2395 -1.8484 O 0 0 1.4780 1.9816 3.4603 O 0 0 1.3793 3.7052 0.8916 O 0 0 0.6669 -3.1326 5.6264 H 0 0 2.0567 -0.6446 -0.1429 H 0 0 3.3983 -5.7813 3.0415 H 0 0 3.6209 -4.9076 1.5435 H 0 0 0.7314 1.6901 -0.5903 H 0 0 -0.2458 3.0881 1.9787 H 0 0 -0.2460 0.2673 2.7826 H 0 0 2.3335 1.4938 1.6710 H 0 0 -1.1065 3.4741 -0.7493 H 0 0 -2.1031 2.4407 0.2992 H 0 0 0.5815 1.4730 -3.1560 H 0 0 -2.7816 -0.7811 -5.9720 H 0 0 -1.9178 -3.7275 -2.4764 H 0 0 -0.3349 -1.2635 -1.0193 H 0 0 1.9077 1.2383 3.9170 H 0 0 0.8336 4.3145 0.3660 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 53 > 3.01062 > -12.35248 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1902 -0.8902 5.2410 N 0 0 1.4250 -1.0922 4.7229 C 0 0 -0.8288 -0.5585 4.3961 C 0 0 1.8233 -1.0116 3.4387 N 0 0 -0.5181 -0.4491 3.0319 C 0 0 0.7928 -0.6828 2.6441 C 0 0 -1.2948 -0.1403 1.9421 N 0 0 -0.4740 -0.1821 0.9140 C 0 0 0.8023 -0.5084 1.2845 N 0 0 -2.1065 -0.3424 4.8769 N 0 0 -2.7206 2.8910 0.0628 P 0 0 -2.1793 2.2851 -1.3302 O 0 0 -0.9722 2.7506 -2.2937 P 0 0 -1.1031 1.8248 -3.6079 O 0 0 -1.2205 0.2289 -3.8148 P 0 0 2.0670 -0.7736 -1.9021 C 0 0 3 0 0 0 1.7515 0.0829 -0.7907 O 0 0 1.8892 -2.2019 -1.3919 C 0 0 3 0 0 0 1.9734 -0.6397 0.4313 C 0 0 3 0 0 0 2.3042 -2.0867 0.0620 C 0 0 3 0 0 0 1.2354 -0.3542 -3.1077 C 0 0 -0.1497 -0.4232 -2.7984 O 0 0 -2.6403 -0.1327 -3.1285 O 0 0 -1.1004 -0.2240 -5.2413 O 0 0 -1.4423 4.2059 -2.8185 O 0 0 0.3813 2.7375 -1.6459 O 0 0 -3.5227 4.2229 -0.3806 O 0 0 -1.6670 3.1271 1.1054 O 0 0 -3.8975 1.8830 0.5191 O 0 0 3.7145 -2.2767 0.1517 O 0 0 0.5474 -2.6595 -1.4699 O 0 0 2.1956 -1.3538 5.4400 H 0 0 -0.7567 0.0171 -0.1098 H 0 0 -2.2897 -0.4312 5.8670 H 0 0 -2.8593 -0.0957 4.2488 H 0 0 3.1277 -0.6065 -2.1296 H 0 0 2.5090 -2.9001 -1.9632 H 0 0 2.8001 -0.1438 0.9537 H 0 0 1.8212 -2.8273 0.7080 H 0 0 1.4417 -1.0036 -3.9641 H 0 0 1.4747 0.6787 -3.3813 H 0 0 -2.7968 0.1338 -2.1975 H 0 0 -2.3178 4.2929 -3.2521 H 0 0 -4.2376 4.1449 -1.0475 H 0 0 -3.6544 1.0386 0.9552 H 0 0 3.9627 -2.1710 1.0861 H 0 0 -0.0320 -1.9782 -1.0919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 54 > 3.06803 > -12.29507 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5771 -2.9148 -1.6037 N 0 0 -1.0031 -2.5595 -0.4315 C 0 0 -2.3435 -1.9977 -2.2605 C 0 0 -1.0737 -1.3819 0.2154 N 0 0 -2.4829 -0.7342 -1.6646 C 0 0 -1.8339 -0.5072 -0.4587 C 0 0 -3.1705 0.3859 -2.0625 N 0 0 -2.9423 1.2773 -1.1228 C 0 0 -2.1347 0.7871 -0.1275 N 0 0 -2.9497 -2.3127 -3.4620 N 0 0 2.1465 -2.5781 -3.1032 P 0 0 2.0004 -1.5713 -1.8522 O 0 0 1.9160 0.0386 -1.7949 P 0 0 1.9416 0.3976 -0.2252 O 0 0 3.0431 0.1912 0.9340 P 0 0 -0.0778 0.9345 2.5928 C 0 0 3 0 0 0 -0.2938 1.3277 1.2267 O 0 0 -1.4054 0.3715 3.0718 C 0 0 3 0 0 0 -1.6999 1.5561 1.0242 C 0 0 3 0 0 0 -2.3973 1.2590 2.3506 C 0 0 3 0 0 0 1.0579 -0.0780 2.6704 C 0 0 2.2858 0.5508 2.3176 O 0 0 3.2673 -1.4098 0.9857 O 0 0 4.3090 0.9700 0.7154 O 0 0 3.3659 0.5181 -2.3251 O 0 0 0.7578 0.6276 -2.5467 O 0 0 1.9439 -4.0389 -2.4412 O 0 0 3.4161 -2.4310 -3.8902 O 0 0 0.7968 -2.3710 -3.9659 O 0 0 -3.6592 0.6408 2.1932 O 0 0 -1.5207 0.4851 4.4786 O 0 0 -0.4043 -3.3258 0.0482 H 0 0 -3.3302 2.2868 -1.1096 H 0 0 -2.8241 -3.2337 -3.8591 H 0 0 -3.5184 -1.6319 -3.9470 H 0 0 0.1999 1.8376 3.1511 H 0 0 -1.5392 -0.6809 2.7996 H 0 0 -1.8218 2.6147 0.7657 H 0 0 -2.5490 2.1910 2.9091 H 0 0 0.8712 -0.9291 2.0113 H 0 0 1.1662 -0.4550 3.6921 H 0 0 2.4952 -2.0073 1.0734 H 0 0 4.1704 0.1719 -1.8834 H 0 0 1.1258 -4.2189 -1.9313 H 0 0 0.7244 -1.5885 -4.5529 H 0 0 -3.9862 0.4116 3.0796 H 0 0 -2.4187 0.2034 4.7220 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 55 > 3.0764 > -12.2867 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8805 2.9447 -6.1436 N 0 0 -0.9731 1.5938 -6.1384 C 0 0 -0.5121 3.5809 -4.9941 C 0 0 -0.7449 0.7380 -5.1239 N 0 0 -0.2513 2.7772 -3.8738 C 0 0 -0.3838 1.4036 -4.0160 C 0 0 0.1264 3.0963 -2.5916 N 0 0 0.2187 1.9427 -1.9651 C 0 0 -0.0709 0.8864 -2.7877 N 0 0 -0.4063 4.9583 -4.9488 N 0 0 1.5648 3.3980 3.3010 P 0 0 1.3569 1.8342 2.9660 O 0 0 1.6509 0.4924 3.8116 P 0 0 1.2775 -0.7021 2.7968 O 0 0 1.3934 -2.3057 2.9199 P 0 0 0.4663 -1.3440 -0.3183 C 0 0 3 0 0 0 1.0095 -0.7717 -1.5167 O 0 0 -0.8599 -1.9649 -0.7260 C 0 0 3 0 0 0 -0.0776 -0.5205 -2.4274 C 0 0 3 0 0 0 -1.3640 -0.9531 -1.7322 C 0 0 3 0 0 0 1.4612 -2.3291 0.2774 C 0 0 0.9483 -2.8859 1.4781 O 0 0 2.9862 -2.5777 2.9916 O 0 0 0.6273 -2.8879 4.0729 O 0 0 3.2643 0.4339 3.8901 O 0 0 0.9585 0.4228 5.1414 O 0 0 3.1163 3.5284 3.7314 O 0 0 1.1504 4.3216 2.1924 O 0 0 0.7633 3.6098 4.6881 O 0 0 -2.2677 -1.5580 -2.6411 O 0 0 -1.7520 -2.0832 0.3658 O 0 0 -1.2710 1.1426 -7.0788 H 0 0 0.4874 1.8169 -0.9250 H 0 0 -0.6064 5.5029 -5.7768 H 0 0 -0.1319 5.4266 -4.0959 H 0 0 0.2889 -0.5321 0.3976 H 0 0 -0.7378 -2.9505 -1.1913 H 0 0 0.1171 -1.0986 -3.3380 H 0 0 -1.8855 -0.1263 -1.2345 H 0 0 1.6593 -3.1475 -0.4234 H 0 0 2.4240 -1.8373 0.4530 H 0 0 3.5718 -2.2075 2.2979 H 0 0 3.7799 0.4720 3.0566 H 0 0 3.5003 4.4223 3.8544 H 0 0 0.9792 3.0342 5.4524 H 0 0 -2.4936 -0.8930 -3.3139 H 0 0 -1.3342 -2.6669 1.0217 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 56 > 3.07983 > -12.28327 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6003 -2.1661 -2.6785 N 0 0 -3.8537 -2.3528 -1.3615 C 0 0 -2.7124 -1.1966 -3.0439 C 0 0 -3.3377 -1.6983 -0.3033 N 0 0 -2.1175 -0.4535 -2.0130 C 0 0 -2.4690 -0.7580 -0.7068 C 0 0 -1.2064 0.5734 -2.0392 N 0 0 -1.0031 0.8836 -0.7765 C 0 0 -1.7364 0.0999 0.0724 N 0 0 -2.4206 -0.9676 -4.3753 N 0 0 1.8865 -1.5030 -1.7095 P 0 0 2.2743 -0.0656 -1.0917 O 0 0 2.9123 1.2653 -1.7420 P 0 0 3.3619 2.1649 -0.4804 O 0 0 2.5041 2.8675 0.6922 P 0 0 -0.0233 0.9264 2.8681 C 0 0 3 0 0 0 -1.0735 1.3384 1.9737 O 0 0 0.2431 -0.5293 2.5206 C 0 0 3 0 0 0 -1.7897 0.1670 1.5248 C 0 0 3 0 0 0 -1.1529 -1.0352 2.2217 C 0 0 3 0 0 0 1.1731 1.8591 2.7230 C 0 0 1.8209 1.6343 1.4777 O 0 0 3.6425 3.3987 1.7108 O 0 0 1.5499 3.9244 0.2167 O 0 0 4.3206 0.7582 -2.3528 O 0 0 2.0262 1.9691 -2.7280 O 0 0 1.1760 -1.1543 -3.1190 O 0 0 1.0601 -2.3720 -0.8064 O 0 0 3.2927 -2.1605 -2.1571 O 0 0 -1.8517 -1.2855 3.4400 O 0 0 0.8792 -1.2177 3.5758 O 0 0 -4.5683 -3.1351 -1.1293 H 0 0 -0.3382 1.6632 -0.4330 H 0 0 -2.8702 -1.5250 -5.0887 H 0 0 -1.7611 -0.2494 -4.6426 H 0 0 -0.4094 1.0227 3.8909 H 0 0 0.8587 -0.6191 1.6187 H 0 0 -2.8434 0.3031 1.7946 H 0 0 -1.1492 -1.9647 1.6449 H 0 0 1.9030 1.6704 3.5162 H 0 0 0.8472 2.9030 2.7816 H 0 0 4.3087 2.7632 2.0490 H 0 0 4.9520 0.2932 -1.7636 H 0 0 1.6591 -0.6037 -3.7712 H 0 0 3.8526 -2.5907 -1.4763 H 0 0 -2.7528 -1.5656 3.2046 H 0 0 0.9019 -2.1601 3.3374 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 57 > 3.08494 > -12.27816 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1618 -2.4147 1.8505 N 0 0 3.8514 -1.1006 1.7539 C 0 0 3.1606 -3.3342 1.7342 C 0 0 2.6477 -0.5328 1.5498 N 0 0 1.8631 -2.8437 1.5190 C 0 0 1.6926 -1.4688 1.4397 C 0 0 0.6603 -3.4896 1.3638 N 0 0 -0.2235 -2.5297 1.1952 C 0 0 0.3521 -1.2870 1.2300 N 0 0 3.4271 -4.6874 1.8270 N 0 0 -3.9129 -1.3037 -0.8347 P 0 0 -2.5631 -1.1409 -1.7047 O 0 0 -2.0779 0.0255 -2.7092 P 0 0 -1.7605 1.2841 -1.7534 O 0 0 -1.6033 2.8571 -2.0678 P 0 0 0.5534 2.0654 0.6516 C 0 0 3 0 0 0 0.3143 0.7657 0.0854 O 0 0 -0.4455 2.2063 1.7882 C 0 0 3 0 0 0 -0.3634 -0.0359 1.0698 C 0 0 3 0 0 0 -0.4661 0.7966 2.3418 C 0 0 3 0 0 0 0.4909 3.1373 -0.4306 C 0 0 -0.8396 3.4821 -0.7900 O 0 0 -0.5406 2.9091 -3.2854 O 0 0 -2.9099 3.5294 -2.3823 O 0 0 -0.6105 -0.4673 -3.1755 O 0 0 -3.0264 0.3130 -3.8362 O 0 0 -4.0128 0.0761 0.0029 O 0 0 -3.9694 -2.5399 0.0147 O 0 0 -5.1182 -1.1773 -1.9028 O 0 0 -1.6796 0.5449 3.0293 O 0 0 -0.0080 3.1328 2.7633 O 0 0 4.6852 -0.4143 1.8548 H 0 0 -1.2843 -2.6748 1.0451 H 0 0 4.3754 -5.0012 1.9815 H 0 0 2.6833 -5.3665 1.7398 H 0 0 1.5789 2.0549 1.0433 H 0 0 -1.4471 2.4970 1.4510 H 0 0 -1.3542 -0.2767 0.6715 H 0 0 0.3620 0.6324 3.0411 H 0 0 1.0546 2.8223 -1.3122 H 0 0 0.9536 4.0555 -0.0543 H 0 0 0.2960 2.4017 -3.2251 H 0 0 0.0578 -0.6762 -2.4885 H 0 0 -3.9989 0.9280 -0.4831 H 0 0 -5.3546 -1.9593 -2.4455 H 0 0 -1.6820 -0.3945 3.2806 H 0 0 0.0591 4.0015 2.3319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 58 > 3.12911 > -12.23399 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1286 -4.1510 2.0681 N 0 0 0.3427 -3.1842 2.5982 C 0 0 1.7909 -3.8914 0.9038 C 0 0 0.1008 -1.9443 2.1304 N 0 0 1.6056 -2.6235 0.3315 C 0 0 0.7679 -1.7319 0.9853 C 0 0 2.1187 -2.0557 -0.8096 N 0 0 1.6068 -0.8439 -0.8487 C 0 0 0.7770 -0.6007 0.2131 N 0 0 2.6070 -4.8447 0.3245 N 0 0 -0.2125 7.2577 -0.2612 P 0 0 1.3893 7.0799 -0.2395 O 0 0 2.5646 7.4249 -1.2902 P 0 0 2.2101 6.5241 -2.5825 O 0 0 2.2723 4.9253 -2.8017 P 0 0 -0.1430 2.6254 -0.7231 C 0 0 3 0 0 0 -0.3959 1.2039 -0.7464 O 0 0 0.2353 2.9660 0.7153 C 0 0 3 0 0 0 0.0561 0.6274 0.4938 C 0 0 3 0 0 0 0.9059 1.6886 1.1781 C 0 0 3 0 0 0 0.9575 2.9335 -1.7332 C 0 0 1.1688 4.3349 -1.7806 O 0 0 1.5985 4.7281 -4.2586 O 0 0 3.6460 4.3348 -2.6658 O 0 0 2.2202 8.9286 -1.7735 O 0 0 3.9531 7.2420 -0.7518 O 0 0 -0.4306 8.8560 -0.3742 O 0 0 -0.9261 6.6290 0.9005 O 0 0 -0.6903 6.7142 -1.7052 O 0 0 0.9021 1.5664 2.5863 O 0 0 -0.9713 3.1837 1.4470 O 0 0 -0.1587 -3.4451 3.5240 H 0 0 1.8041 -0.1092 -1.6170 H 0 0 2.7150 -5.7467 0.7679 H 0 0 3.0974 -4.6488 -0.5376 H 0 0 -1.0661 3.1384 -1.0172 H 0 0 0.8578 3.8583 0.8243 H 0 0 -0.8307 0.3652 1.0832 H 0 0 1.9446 1.6635 0.8275 H 0 0 0.6655 2.5746 -2.7264 H 0 0 1.8950 2.4320 -1.4717 H 0 0 0.7074 5.1037 -4.4222 H 0 0 2.8663 9.4039 -2.3380 H 0 0 -0.0059 9.3398 -1.1142 H 0 0 -0.7817 5.7469 -1.8398 H 0 0 1.2663 0.6920 2.8057 H 0 0 -0.7265 3.2763 2.3836 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 59 > 3.15488 > -12.20822 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2982 3.3972 -1.6358 N 0 0 1.0510 2.8699 -1.6515 C 0 0 3.2962 2.7001 -1.0193 C 0 0 0.6213 1.7066 -1.1256 N 0 0 2.9520 1.4702 -0.4379 C 0 0 1.6320 1.0553 -0.5291 C 0 0 3.7026 0.5419 0.2401 N 0 0 2.8565 -0.4129 0.5624 C 0 0 1.5873 -0.1494 0.1243 N 0 0 4.5858 3.1957 -0.9765 N 0 0 3.6421 0.8734 4.2031 P 0 0 3.8286 -0.7150 3.9706 O 0 0 5.1727 -1.6116 3.9687 P 0 0 4.6415 -3.1311 4.0099 O 0 0 3.7051 -4.0554 3.0820 P 0 0 0.2642 -2.8327 1.7036 C 0 0 3 0 0 0 0.8248 -2.3507 0.4680 O 0 0 -0.0288 -1.5914 2.5297 C 0 0 3 0 0 0 0.4064 -0.9823 0.2760 C 0 0 3 0 0 0 -0.5048 -0.6386 1.4549 C 0 0 3 0 0 0 1.2060 -3.8409 2.3483 C 0 0 2.3487 -3.1932 2.8976 O 0 0 4.3997 -3.9741 1.6240 O 0 0 3.5025 -5.4508 3.5981 O 0 0 5.7447 -1.4408 2.4670 O 0 0 6.1553 -1.2772 5.0530 O 0 0 4.5443 1.5473 3.0435 O 0 0 3.9459 1.3621 5.5887 O 0 0 2.1329 1.1634 3.7049 O 0 0 -0.4332 0.7133 1.8586 O 0 0 -1.0394 -1.8230 3.4919 O 0 0 0.2980 3.4659 -2.1556 H 0 0 3.1149 -1.3085 1.1078 H 0 0 5.3227 2.6770 -0.5184 H 0 0 4.7938 4.0860 -1.4075 H 0 0 -0.6667 -3.3557 1.4480 H 0 0 0.8521 -1.1866 3.0377 H 0 0 -0.1414 -0.9315 -0.6719 H 0 0 -1.5489 -0.8547 1.1948 H 0 0 1.5335 -4.5749 1.6039 H 0 0 0.6993 -4.3657 3.1642 H 0 0 5.1907 -4.5257 1.4452 H 0 0 6.2377 -0.6246 2.2372 H 0 0 5.5147 1.6067 3.1725 H 0 0 1.3862 0.9522 4.3047 H 0 0 -0.9633 0.8050 2.6685 H 0 0 -0.7080 -2.4994 4.1068 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 60 > 3.16808 > -12.19502 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3361 -3.0250 4.5486 N 0 0 0.3373 -1.8652 4.3689 C 0 0 -1.1465 -3.4722 3.5472 C 0 0 0.3276 -1.0432 3.3033 N 0 0 -1.2222 -2.6874 2.3857 C 0 0 -0.4765 -1.5175 2.3403 C 0 0 -1.9283 -2.8574 1.2197 N 0 0 -1.6212 -1.8138 0.4805 C 0 0 -0.7442 -0.9708 1.1143 N 0 0 -1.8565 -4.6502 3.6836 N 0 0 -2.7302 -0.2547 6.5870 P 0 0 -2.4852 1.3310 6.7524 O 0 0 -1.5542 2.3663 5.9354 P 0 0 -0.1196 1.6294 5.8827 O 0 0 1.2473 1.9574 5.0911 P 0 0 1.3287 1.9059 1.1405 C 0 0 3 0 0 0 1.1094 0.4870 0.9553 O 0 0 0.0049 2.6019 0.8272 C 0 0 3 0 0 0 -0.2519 0.2729 0.5488 C 0 0 3 0 0 0 -1.0203 1.4993 1.0091 C 0 0 3 0 0 0 1.8542 2.1413 2.5553 C 0 0 0.8444 1.9002 3.5261 O 0 0 1.4843 3.5320 5.3753 O 0 0 2.4027 1.0801 5.4797 O 0 0 -2.1009 2.2462 4.4201 O 0 0 -1.5248 3.7627 6.4830 O 0 0 -1.3728 -0.9178 7.1625 O 0 0 -3.0968 -0.7017 5.2018 O 0 0 -3.8250 -0.6207 7.7172 O 0 0 -2.1928 1.7302 0.2550 O 0 0 0.0261 3.0508 -0.5294 O 0 0 0.9666 -1.5574 5.1967 H 0 0 -2.0025 -1.6138 -0.5118 H 0 0 -1.7750 -5.1871 4.5362 H 0 0 -2.4569 -4.9797 2.9399 H 0 0 2.1103 2.1965 0.4290 H 0 0 -0.1932 3.4805 1.4475 H 0 0 -0.2690 0.1605 -0.5423 H 0 0 -1.2955 1.4163 2.0650 H 0 0 2.1916 3.1774 2.6608 H 0 0 2.6962 1.4707 2.7565 H 0 0 0.7674 4.1654 5.1592 H 0 0 -2.9284 2.7123 4.1755 H 0 0 -1.0792 -0.6849 8.0688 H 0 0 -4.7707 -0.4292 7.5410 H 0 0 -2.7745 0.9602 0.3730 H 0 0 0.2390 2.2957 -1.1030 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 61 > 3.17549 > -12.18761 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8138 5.3571 0.9290 N 0 0 1.9789 4.8795 0.4308 C 0 0 -0.1769 4.4722 1.2412 C 0 0 2.3291 3.6025 0.1840 N 0 0 0.0881 3.1116 1.0207 C 0 0 1.3291 2.7673 0.5060 C 0 0 -0.6778 1.9893 1.2228 N 0 0 0.0808 0.9850 0.8390 C 0 0 1.3040 1.4018 0.3900 N 0 0 -1.3844 4.9112 1.7508 N 0 0 -2.4200 -0.9797 -2.1767 P 0 0 -2.3945 -0.9066 -0.5655 O 0 0 -3.1067 -1.8042 0.5702 P 0 0 -2.3629 -3.2304 0.4720 O 0 0 -0.8640 -3.7530 0.7506 P 0 0 2.2665 -1.7247 -0.5191 C 0 0 3 0 0 0 2.3088 -0.7242 0.5147 O 0 0 1.7066 -1.0136 -1.7392 C 0 0 3 0 0 0 2.3874 0.5756 -0.1129 C 0 0 3 0 0 0 2.3879 0.3334 -1.6245 C 0 0 3 0 0 0 1.4812 -2.9444 -0.0561 C 0 0 0.0886 -2.6603 0.0288 O 0 0 -0.6425 -3.4573 2.3254 O 0 0 -0.6157 -5.1772 0.3453 O 0 0 -2.5537 -1.1759 1.9528 O 0 0 -4.6026 -1.8776 0.4753 O 0 0 -1.9008 -2.4740 -2.5097 O 0 0 -1.6738 0.1132 -2.8836 O 0 0 -3.9946 -1.0536 -2.5366 O 0 0 1.7162 1.3227 -2.3776 O 0 0 2.0270 -1.6828 -2.9431 O 0 0 2.7297 5.6274 0.1997 H 0 0 -0.2053 -0.0557 0.8674 H 0 0 -2.1172 4.2535 1.9804 H 0 0 -1.5365 5.9002 1.8940 H 0 0 3.3025 -2.0422 -0.6971 H 0 0 0.6207 -0.8920 -1.6964 H 0 0 3.3251 1.0424 0.2090 H 0 0 3.4165 0.2655 -2.0003 H 0 0 1.6143 -3.7667 -0.7665 H 0 0 1.8331 -3.2650 0.9302 H 0 0 -1.0236 -4.0789 2.9814 H 0 0 -2.9539 -0.3462 2.2895 H 0 0 -0.9389 -2.6618 -2.4715 H 0 0 -4.5227 -0.2272 -2.5239 H 0 0 2.1871 2.1626 -2.2419 H 0 0 2.9931 -1.7814 -2.9899 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 62 > 3.19212 > -12.17098 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9333 2.8161 -2.2320 N 0 0 1.1937 1.6825 -2.2346 C 0 0 3.0108 2.8927 -1.3986 C 0 0 1.3653 0.5644 -1.5047 N 0 0 3.2780 1.7749 -0.5927 C 0 0 2.4314 0.6805 -0.6979 C 0 0 4.2666 1.5345 0.3312 N 0 0 4.0269 0.3213 0.7803 C 0 0 2.9214 -0.2362 0.1933 N 0 0 3.7973 4.0286 -1.3598 N 0 0 -2.9802 2.6164 -0.5855 P 0 0 -3.5246 2.0380 0.8204 O 0 0 -4.5540 0.8343 1.1354 P 0 0 -3.7301 -0.4905 0.7185 O 0 0 -2.3668 -1.1432 1.2876 P 0 0 0.4110 -2.4990 -0.2909 C 0 0 3 0 0 0 0.9676 -1.4905 0.5721 O 0 0 1.5283 -3.5101 -0.4901 C 0 0 3 0 0 0 2.4023 -1.5575 0.4938 C 0 0 3 0 0 0 2.7447 -2.6084 -0.5542 C 0 0 3 0 0 0 -0.8365 -3.0883 0.3510 C 0 0 -1.9421 -2.2113 0.1520 O 0 0 -1.2875 0.0501 1.1329 O 0 0 -2.4840 -1.6983 2.6780 O 0 0 -4.5787 0.7715 2.7502 O 0 0 -5.9020 0.9615 0.4891 O 0 0 -4.2408 3.4041 -1.2179 O 0 0 -2.3738 1.5831 -1.4897 O 0 0 -1.9742 3.8010 -0.1434 O 0 0 3.9358 -3.3056 -0.2335 O 0 0 1.3595 -4.2649 -1.6749 O 0 0 0.3511 1.6755 -2.9175 H 0 0 4.6135 -0.1994 1.5253 H 0 0 4.5938 4.0826 -0.7396 H 0 0 3.5717 4.8135 -1.9554 H 0 0 0.1420 -2.0134 -1.2374 H 0 0 1.6032 -4.2091 0.3512 H 0 0 2.7712 -1.8341 1.4889 H 0 0 2.8703 -2.1825 -1.5564 H 0 0 -0.6937 -3.2657 1.4218 H 0 0 -1.1022 -4.0369 -0.1252 H 0 0 -1.1581 0.4611 0.2518 H 0 0 -5.1177 1.4270 3.2417 H 0 0 -4.1715 3.7536 -2.1316 H 0 0 -2.3070 4.5089 0.4484 H 0 0 3.8305 -3.7005 0.6486 H 0 0 1.2939 -3.6474 -2.4230 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 63 > 3.23153 > -12.13157 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9917 -3.7603 -0.2837 N 0 0 -2.0980 -2.4776 -0.7014 C 0 0 -1.5714 -4.0007 0.9917 C 0 0 -1.8348 -1.3471 -0.0197 N 0 0 -1.2704 -2.8847 1.7881 C 0 0 -1.4150 -1.6254 1.2253 C 0 0 -0.8433 -2.7844 3.0886 N 0 0 -0.7316 -1.4926 3.3140 C 0 0 -1.0308 -0.7436 2.2063 N 0 0 -1.4530 -5.2934 1.4663 N 0 0 1.7493 -1.2730 -2.2656 P 0 0 0.3283 -0.6826 -2.7461 O 0 0 -0.1262 0.1277 -4.0654 P 0 0 0.6347 1.5503 -3.9664 O 0 0 0.4003 2.7780 -2.9408 P 0 0 0.5218 1.9438 0.8604 C 0 0 3 0 0 0 -0.6121 1.0669 0.7747 O 0 0 0.3906 2.6109 2.2127 C 0 0 3 0 0 0 -1.0302 0.7083 2.1074 C 0 0 3 0 0 0 -0.0932 1.4530 3.0629 C 0 0 3 0 0 0 0.4976 2.9057 -0.3151 C 0 0 0.6963 2.1338 -1.4924 O 0 0 1.6735 3.7378 -3.2071 O 0 0 -0.9334 3.4526 -3.0827 O 0 0 0.6398 -0.6292 -5.2709 O 0 0 -1.6128 0.2328 -4.2460 O 0 0 2.7225 0.0166 -2.2118 O 0 0 2.2793 -2.4024 -3.1004 O 0 0 1.5389 -1.6411 -0.7068 O 0 0 -0.7851 1.9364 4.2020 O 0 0 1.6210 3.1374 2.6708 O 0 0 -2.4384 -2.3441 -1.7226 H 0 0 -0.4356 -1.0556 4.2575 H 0 0 -1.6798 -6.0706 0.8611 H 0 0 -1.1413 -5.4691 2.4118 H 0 0 1.4239 1.3204 0.8037 H 0 0 -0.3479 3.4213 2.2037 H 0 0 -2.0742 1.0202 2.2326 H 0 0 0.7527 0.8460 3.4057 H 0 0 1.2981 3.6477 -0.2409 H 0 0 -0.4694 3.4143 -0.3841 H 0 0 2.5747 3.3549 -3.1516 H 0 0 1.6144 -0.7297 -5.2257 H 0 0 2.4572 0.7870 -1.6661 H 0 0 1.0972 -2.4855 -0.4748 H 0 0 -1.1660 1.1700 4.6628 H 0 0 2.2765 2.4193 2.6780 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 64 > 3.25011 > -12.11299 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3727 -0.0916 2.9495 N 0 0 -2.1391 -0.5225 1.6886 C 0 0 -1.3158 0.0413 3.8002 C 0 0 -0.9661 -0.8503 1.1137 N 0 0 -0.0458 -0.2866 3.3003 C 0 0 0.0467 -0.7125 1.9820 C 0 0 1.1936 -0.2659 3.8908 N 0 0 2.0233 -0.6704 2.9542 C 0 0 1.3783 -0.9536 1.7768 N 0 0 -1.5020 0.4802 5.0975 N 0 0 -0.4757 3.1229 -0.0835 P 0 0 -1.4430 1.9086 -0.5225 O 0 0 -2.5611 1.8226 -1.6843 P 0 0 -1.7374 2.0074 -3.0568 O 0 0 -0.5244 1.1940 -3.7400 P 0 0 1.9945 -0.9857 -1.6930 C 0 0 3 0 0 0 1.9849 -0.3469 -0.4053 O 0 0 1.1208 -2.2218 -1.5056 C 0 0 3 0 0 0 2.0414 -1.4033 0.5696 C 0 0 3 0 0 0 1.4640 -2.6635 -0.0895 C 0 0 3 0 0 0 1.5913 -0.0003 -2.7801 C 0 0 0.3296 0.5917 -2.5058 O 0 0 -1.2459 -0.1068 -4.3748 O 0 0 0.2678 1.9997 -4.7293 O 0 0 -2.9914 0.2653 -1.6858 O 0 0 -3.7051 2.7791 -1.5118 O 0 0 -1.4850 4.2022 0.5722 O 0 0 0.3856 3.6755 -1.1817 O 0 0 0.3470 2.5640 1.1885 O 0 0 2.4780 -3.6638 -0.1493 O 0 0 -0.2626 -1.9102 -1.5852 O 0 0 -3.0157 -0.6135 1.0568 H 0 0 3.0938 -0.7744 3.0695 H 0 0 -2.4329 0.7076 5.4192 H 0 0 -0.7165 0.5796 5.7261 H 0 0 3.0282 -1.3045 -1.8844 H 0 0 1.3367 -2.9811 -2.2635 H 0 0 3.0998 -1.5505 0.8206 H 0 0 0.6090 -3.0916 0.4431 H 0 0 1.5645 -0.5037 -3.7524 H 0 0 2.3213 0.8144 -2.8289 H 0 0 -1.7927 -0.6807 -3.7981 H 0 0 -2.2952 -0.4217 -1.7481 H 0 0 -2.0709 3.9172 1.3054 H 0 0 1.1259 1.9889 1.0324 H 0 0 2.7075 -3.8987 0.7662 H 0 0 -0.4392 -1.1842 -0.9632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 65 > 3.31299 > -12.05011 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8207 3.2978 0.3782 N 0 0 -1.4121 2.5164 -0.6467 C 0 0 -0.9737 3.4907 1.4282 C 0 0 -0.2437 1.8643 -0.7941 N 0 0 0.2784 2.8583 1.3674 C 0 0 0.5667 2.0792 0.2534 C 0 0 1.3321 2.8594 2.2463 N 0 0 2.2435 2.0994 1.6823 C 0 0 1.8310 1.5995 0.4693 N 0 0 -1.3449 4.2796 2.5008 N 0 0 -2.8111 -1.2027 -1.9133 P 0 0 -2.2359 -0.6775 -0.5002 O 0 0 -2.5839 -1.1155 1.0134 P 0 0 -2.0144 -2.6178 1.1515 O 0 0 -0.5269 -3.2401 1.0880 P 0 0 2.2939 -1.5146 -0.9242 C 0 0 3 0 0 0 2.4930 -0.6176 0.1818 O 0 0 1.6115 -0.6604 -1.9785 C 0 0 3 0 0 0 2.6499 0.7203 -0.3430 C 0 0 3 0 0 0 2.3696 0.6492 -1.8480 C 0 0 3 0 0 0 1.5200 -2.7423 -0.4664 C 0 0 0.2025 -2.3814 -0.0725 O 0 0 0.1668 -2.6956 2.4442 O 0 0 -0.4739 -4.7294 0.9098 O 0 0 -1.5714 -0.2301 1.9095 O 0 0 -4.0305 -0.9638 1.3842 O 0 0 -1.9309 -0.3989 -3.0052 O 0 0 -4.2950 -1.0791 -2.0953 O 0 0 -2.2405 -2.7109 -2.0281 O 0 0 3.6166 0.5451 -2.5403 O 0 0 1.6766 -1.2239 -3.2710 O 0 0 -2.1242 2.3970 -1.4559 H 0 0 3.2149 1.8710 2.0999 H 0 0 -0.7152 4.4222 3.2789 H 0 0 -2.2561 4.7172 2.5075 H 0 0 3.2823 -1.8469 -1.2677 H 0 0 0.5596 -0.5007 -1.7254 H 0 0 3.6915 1.0159 -0.1638 H 0 0 1.8427 1.5051 -2.2757 H 0 0 2.0338 -3.2080 0.3816 H 0 0 1.4421 -3.4738 -1.2766 H 0 0 -0.0428 -3.1393 3.2934 H 0 0 -0.6093 -0.2789 1.7252 H 0 0 -2.1637 0.5314 -3.2102 H 0 0 -2.6828 -3.4243 -1.5207 H 0 0 4.0902 1.3846 -2.4106 H 0 0 2.6145 -1.3167 -3.5099 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 66 > 3.32183 > -12.04127 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1071 -2.8841 4.6545 N 0 0 -5.1354 -1.8258 3.8102 C 0 0 -3.9316 -3.5563 4.8230 C 0 0 -4.1335 -1.3092 3.0729 N 0 0 -2.8216 -3.0955 4.0985 C 0 0 -2.9991 -1.9999 3.2661 C 0 0 -1.5204 -3.5351 4.0471 N 0 0 -0.9182 -2.7241 3.2037 C 0 0 -1.7738 -1.7831 2.6954 N 0 0 -3.8522 -4.6422 5.6744 N 0 0 4.3062 1.5233 -6.2220 P 0 0 3.2736 1.4318 -4.9875 O 0 0 2.3516 2.5386 -4.2622 P 0 0 1.6152 1.7363 -3.0714 O 0 0 0.5242 0.5471 -3.1156 P 0 0 0.6149 -0.4080 0.7000 C 0 0 3 0 0 0 -0.5408 -1.2627 0.7608 O 0 0 0.1697 0.9218 1.2897 C 0 0 3 0 0 0 -1.4449 -0.7328 1.7491 C 0 0 3 0 0 0 -0.7590 0.4655 2.3947 C 0 0 3 0 0 0 1.1268 -0.3332 -0.7312 C 0 0 0.1470 0.2694 -1.5688 O 0 0 -0.7989 1.2761 -3.6928 O 0 0 0.9500 -0.6651 -3.8924 O 0 0 3.4160 3.4700 -3.4794 O 0 0 1.4263 3.2860 -5.1776 O 0 0 3.4225 2.1461 -7.4244 O 0 0 4.9841 0.2298 -6.5693 O 0 0 5.3175 2.7239 -5.8414 O 0 0 -1.6885 1.4834 2.7224 O 0 0 1.2606 1.6768 1.7824 O 0 0 -6.0947 -1.3285 3.7157 H 0 0 0.1266 -2.7721 2.9283 H 0 0 -4.6758 -4.9439 6.1771 H 0 0 -2.9806 -5.1394 5.7978 H 0 0 1.3957 -0.8661 1.3206 H 0 0 -0.3726 1.5434 0.5685 H 0 0 -2.3681 -0.4494 1.2303 H 0 0 -0.2010 0.2074 3.3027 H 0 0 1.3251 -1.3396 -1.1139 H 0 0 2.0484 0.2558 -0.7771 H 0 0 -1.1337 2.0773 -3.2367 H 0 0 4.0439 3.0478 -2.8552 H 0 0 2.9565 2.9967 -7.2782 H 0 0 6.0525 2.5454 -5.2168 H 0 0 -2.3154 1.1101 3.3655 H 0 0 1.7370 1.1350 2.4342 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 67 > 3.33694 > -12.02616 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2165 -2.3014 2.7546 N 0 0 3.0184 -0.9673 2.8608 C 0 0 2.3819 -3.0245 1.9541 C 0 0 2.0791 -0.2077 2.2678 N 0 0 1.3627 -2.3227 1.2908 C 0 0 1.2773 -0.9519 1.4925 C 0 0 0.3758 -2.7489 0.4359 N 0 0 -0.2998 -1.6633 0.1278 C 0 0 0.2079 -0.5457 0.7405 N 0 0 2.5429 -4.3902 1.8135 N 0 0 1.0956 1.0726 6.2263 P 0 0 1.9023 2.1075 5.2868 O 0 0 2.7711 3.4171 5.6516 P 0 0 3.2295 4.0258 4.2283 O 0 0 3.9547 3.3224 2.9683 P 0 0 0.4927 2.8674 1.2076 C 0 0 3 0 0 0 0.7098 1.7305 0.3534 O 0 0 -0.1776 2.2892 2.4406 C 0 0 3 0 0 0 -0.3535 0.7865 0.6027 C 0 0 3 0 0 0 -1.1243 1.2716 1.8329 C 0 0 3 0 0 0 1.8017 3.5992 1.4699 C 0 0 2.7525 2.7262 2.0671 O 0 0 4.5323 4.5691 2.1145 O 0 0 4.9982 2.3128 3.3518 O 0 0 1.6682 4.4775 6.1728 O 0 0 3.8981 3.1684 6.6113 O 0 0 -0.1430 1.9449 6.7882 O 0 0 1.9338 0.4162 7.2844 O 0 0 0.3969 0.0431 5.1964 O 0 0 -2.3208 1.9188 1.4025 O 0 0 -0.8244 3.2781 3.2120 O 0 0 3.7081 -0.4416 3.5121 H 0 0 -1.1603 -1.6258 -0.5264 H 0 0 3.2887 -4.8593 2.3090 H 0 0 1.9224 -4.9245 1.2205 H 0 0 -0.1848 3.5584 0.6888 H 0 0 0.5531 1.7775 3.0703 H 0 0 -0.9861 0.7791 -0.2932 H 0 0 -1.4095 0.4846 2.5379 H 0 0 1.6279 4.4647 2.1174 H 0 0 2.2298 3.9456 0.5238 H 0 0 3.9295 5.3005 1.8626 H 0 0 0.9066 4.6921 5.5932 H 0 0 -0.7296 2.4017 6.1487 H 0 0 -0.0499 -0.7542 5.5521 H 0 0 -2.8828 1.2424 0.9870 H 0 0 -1.3435 2.8209 3.8953 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 68 > 3.3931 > -11.97 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9852 -1.2428 2.2288 N 0 0 3.7538 -0.1011 1.5414 C 0 0 2.9216 -2.0178 2.5835 C 0 0 2.5783 0.4160 1.1395 N 0 0 1.6466 -1.5699 2.2030 C 0 0 1.5560 -0.3743 1.5021 C 0 0 0.4020 -2.1170 2.3938 N 0 0 -0.4285 -1.2831 1.8085 C 0 0 0.2183 -0.2010 1.2624 N 0 0 3.1063 -3.1923 3.2883 N 0 0 1.8996 1.3480 5.4993 P 0 0 2.6038 2.3170 4.4186 O 0 0 4.1303 2.8269 4.2932 P 0 0 4.0761 4.0472 3.2427 O 0 0 3.7254 4.1201 1.6707 P 0 0 0.1738 3.0947 0.3368 C 0 0 3 0 0 0 0.5103 1.7527 -0.0559 O 0 0 -0.5870 2.9331 1.6411 C 0 0 3 0 0 0 -0.4597 0.8485 0.5144 C 0 0 3 0 0 0 -1.4143 1.6953 1.3599 C 0 0 3 0 0 0 1.4307 3.9531 0.4115 C 0 0 2.1857 3.6402 1.5754 O 0 0 3.6645 5.7132 1.3934 O 0 0 4.6778 3.3728 0.7832 O 0 0 4.3948 3.5717 5.7043 O 0 0 5.1292 1.7559 3.9668 O 0 0 0.4200 1.1082 4.8945 O 0 0 1.9068 1.8622 6.9095 O 0 0 2.6171 -0.0856 5.3085 O 0 0 -2.5502 2.0393 0.5680 O 0 0 -1.3598 4.0725 1.9496 O 0 0 4.6358 0.4735 1.2812 H 0 0 -1.5016 -1.4052 1.7474 H 0 0 4.0411 -3.4777 3.5465 H 0 0 2.3165 -3.7647 3.5543 H 0 0 -0.4718 3.5097 -0.4481 H 0 0 0.0931 2.7280 2.4752 H 0 0 -0.9709 0.3500 -0.3178 H 0 0 -1.7814 1.2190 2.2738 H 0 0 1.1566 5.0113 0.4659 H 0 0 2.0560 3.7899 -0.4726 H 0 0 3.0775 6.2677 1.9502 H 0 0 3.7799 4.2817 5.9867 H 0 0 0.3319 0.7524 3.9856 H 0 0 3.5018 -0.2310 5.7061 H 0 0 -3.0301 1.2154 0.3763 H 0 0 -1.9106 3.8518 2.7199 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 69 > 3.39959 > -11.96351 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1737 0.8551 1.4412 N 0 0 2.9359 0.6893 1.9632 C 0 0 4.5256 0.1205 0.3470 C 0 0 1.9479 -0.1256 1.5463 N 0 0 3.5622 -0.7606 -0.1692 C 0 0 2.3296 -0.8213 0.4633 C 0 0 3.5996 -1.6291 -1.2307 N 0 0 2.4168 -2.2070 -1.2447 C 0 0 1.5964 -1.7347 -0.2555 N 0 0 5.7802 0.2486 -0.2190 N 0 0 -4.1123 1.7303 2.0404 P 0 0 -2.6646 1.6769 1.3328 O 0 0 -1.2294 2.2717 1.7658 P 0 0 -0.2703 1.9096 0.5216 O 0 0 -0.4078 2.0545 -1.0782 P 0 0 -1.7758 -1.0497 -0.5444 C 0 0 3 0 0 0 -0.5578 -0.9542 0.2238 O 0 0 -1.9275 -2.5297 -0.8552 C 0 0 3 0 0 0 0.2337 -2.1466 0.0382 C 0 0 3 0 0 0 -0.4876 -2.9647 -1.0325 C 0 0 3 0 0 0 -1.6276 -0.1813 -1.7920 C 0 0 -1.7300 1.2001 -1.4538 O 0 0 -0.9069 3.5808 -1.2730 O 0 0 0.8298 1.7091 -1.8546 O 0 0 -1.4329 3.8708 1.6464 O 0 0 -0.7367 1.8002 3.1021 O 0 0 -4.5493 3.2789 1.8864 O 0 0 -4.1595 1.1965 3.4414 O 0 0 -5.0689 0.9716 0.9812 O 0 0 -0.3381 -4.3586 -0.8486 O 0 0 -2.5040 -3.1617 0.2875 O 0 0 2.7096 1.2959 2.8332 H 0 0 2.1177 -2.9703 -1.9502 H 0 0 6.0400 -0.2973 -1.0293 H 0 0 6.4444 0.8971 0.1810 H 0 0 -2.5883 -0.6774 0.0877 H 0 0 -2.5657 -2.7449 -1.7165 H 0 0 0.2764 -2.6829 0.9944 H 0 0 -0.1587 -2.7066 -2.0454 H 0 0 -0.6785 -0.3555 -2.3075 H 0 0 -2.4401 -0.3918 -2.4951 H 0 0 -0.2489 4.3051 -1.2101 H 0 0 -0.7219 4.4640 1.9698 H 0 0 -5.3848 3.5791 2.3037 H 0 0 -5.0466 -0.0082 0.9412 H 0 0 0.6119 -4.5621 -0.8770 H 0 0 -2.4893 -4.1202 0.1243 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 70 > 3.44409 > -11.91901 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8144 4.5131 -2.3009 N 0 0 1.6665 3.5233 -2.6578 C 0 0 -0.2818 4.1960 -1.5530 C 0 0 1.5969 2.2084 -2.3735 N 0 0 -0.4485 2.8475 -1.2020 C 0 0 0.5078 1.9411 -1.6358 C 0 0 -1.4248 2.2082 -0.4766 N 0 0 -1.0720 0.9402 -0.4697 C 0 0 0.0959 0.7277 -1.1518 N 0 0 -1.1817 5.1708 -1.1656 N 0 0 3.5292 -4.8619 -1.7637 P 0 0 3.4948 -5.9994 -0.6189 O 0 0 2.3308 -6.5089 0.3768 P 0 0 1.6235 -5.1480 0.8761 O 0 0 0.5701 -4.8668 2.0665 P 0 0 0.0890 -2.6317 -0.5675 C 0 0 3 0 0 0 0.6094 -1.3510 -0.1738 O 0 0 -0.6508 -2.3726 -1.8691 C 0 0 3 0 0 0 0.7747 -0.5406 -1.3564 C 0 0 3 0 0 0 0.2274 -1.3352 -2.5421 C 0 0 3 0 0 0 -0.8069 -3.1945 0.5263 C 0 0 -0.0605 -3.4190 1.7184 O 0 0 -0.6248 -5.9195 1.7818 O 0 0 1.1675 -4.9736 3.4399 O 0 0 1.2373 -7.1526 -0.6249 O 0 0 2.8040 -7.4256 1.4661 O 0 0 3.6374 -3.4870 -0.9211 O 0 0 2.4037 -4.9296 -2.7527 O 0 0 5.0090 -5.0274 -2.3928 O 0 0 1.3088 -1.9444 -3.2436 O 0 0 -0.8351 -3.5408 -2.6398 O 0 0 2.5197 3.8324 -3.2521 H 0 0 -1.6228 0.1431 0.0100 H 0 0 -1.0270 6.1310 -1.4405 H 0 0 -1.9926 4.9335 -0.6106 H 0 0 0.9402 -3.3006 -0.7207 H 0 0 -1.6348 -1.9342 -1.6649 H 0 0 1.8458 -0.3292 -1.4563 H 0 0 -0.3213 -0.7317 -3.2713 H 0 0 -1.5930 -2.4773 0.7837 H 0 0 -1.2885 -4.1207 0.1987 H 0 0 -1.3120 -6.0526 2.4690 H 0 0 0.4746 -7.6373 -0.2434 H 0 0 3.6329 -2.6320 -1.4014 H 0 0 5.2557 -4.4859 -3.1725 H 0 0 1.8196 -2.4840 -2.6180 H 0 0 0.0420 -3.9069 -2.8453 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 71 > 3.45971 > -11.90339 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7563 -1.8795 -2.5059 N 0 0 -0.8997 -1.6034 -1.4952 C 0 0 -2.9818 -1.2829 -2.5036 C 0 0 -1.0754 -0.7862 -0.4379 N 0 0 -3.2705 -0.4171 -1.4375 C 0 0 -2.2935 -0.2230 -0.4698 C 0 0 -4.3948 0.3160 -1.1471 N 0 0 -4.1126 0.9403 -0.0249 C 0 0 -2.8502 0.6498 0.4265 N 0 0 -3.8938 -1.5304 -3.5125 N 0 0 3.5305 -1.4412 -3.0683 P 0 0 2.3451 -0.5449 -2.4445 O 0 0 2.3333 0.8857 -1.7010 P 0 0 3.1354 0.6542 -0.3210 O 0 0 2.7764 -0.1600 1.0256 P 0 0 -0.2209 1.9752 2.4323 C 0 0 3 0 0 0 -1.0961 1.9522 1.2817 O 0 0 -0.8224 1.0167 3.4663 C 0 0 3 0 0 0 -2.2664 1.2015 1.6311 C 0 0 3 0 0 0 -1.8064 0.1895 2.6640 C 0 0 3 0 0 0 1.2041 1.6992 1.9680 C 0 0 1.3169 0.3711 1.4743 O 0 0 2.4770 -1.6604 0.5042 O 0 0 3.8311 -0.0862 2.0919 O 0 0 3.3507 1.7845 -2.5795 O 0 0 0.9690 1.4902 -1.5391 O 0 0 4.5030 -1.7450 -1.8136 O 0 0 4.2287 -0.8344 -4.2504 O 0 0 2.8468 -2.8750 -3.3637 O 0 0 -2.8770 -0.2485 3.4816 O 0 0 0.1260 0.1894 4.1127 O 0 0 0.0561 -2.1125 -1.5476 H 0 0 -4.7783 1.6109 0.5018 H 0 0 -3.6498 -2.1601 -4.2647 H 0 0 -4.8028 -1.0874 -3.5054 H 0 0 -0.2577 2.9964 2.8301 H 0 0 -1.3500 1.5823 4.2447 H 0 0 -2.9987 1.8960 2.0637 H 0 0 -1.3153 -0.6902 2.2351 H 0 0 1.9086 1.8351 2.7949 H 0 0 1.4751 2.3865 1.1600 H 0 0 1.7990 -1.7926 -0.1907 H 0 0 4.2628 1.4579 -2.7324 H 0 0 4.1248 -2.1601 -1.0095 H 0 0 2.3041 -2.9839 -4.1735 H 0 0 -3.5247 -0.6864 2.9035 H 0 0 0.7329 0.7684 4.6044 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 72 > 3.45972 > -11.90338 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1216 -0.4143 0.2945 N 0 0 4.9557 -1.0873 0.4296 C 0 0 6.1434 0.7072 -0.4816 C 0 0 3.7557 -0.8057 -0.1104 N 0 0 4.9379 1.0878 -1.0919 C 0 0 3.8162 0.3026 -0.8639 C 0 0 4.6306 2.1443 -1.9143 N 0 0 3.3490 2.0098 -2.1771 C 0 0 2.8069 0.9108 -1.5604 N 0 0 7.3098 1.4299 -0.6483 N 0 0 0.8231 2.2029 2.5866 P 0 0 0.1825 0.8241 3.1257 O 0 0 0.4164 0.0033 4.4956 P 0 0 -0.2029 -1.4556 4.1786 O 0 0 0.1059 -2.5436 3.0252 P 0 0 0.3400 -1.3087 -0.6919 C 0 0 3 0 0 0 0.9917 -0.0578 -0.4064 O 0 0 0.9536 -1.7742 -2.0015 C 0 0 3 0 0 0 1.4070 0.5342 -1.6527 C 0 0 3 0 0 0 1.0996 -0.4702 -2.7610 C 0 0 3 0 0 0 0.5625 -2.2795 0.4579 C 0 0 0.0311 -1.7054 1.6456 O 0 0 1.6802 -2.8626 3.2190 O 0 0 -0.7777 -3.7567 3.0703 O 0 0 2.0120 -0.2560 4.5195 O 0 0 -0.1298 0.6582 5.7300 O 0 0 2.3022 1.7957 2.0810 O 0 0 0.7871 3.3314 3.5753 O 0 0 0.0148 2.4815 1.2155 O 0 0 -0.1416 -0.0969 -3.3587 O 0 0 0.1509 -2.7118 -2.6864 O 0 0 4.9948 -1.9710 1.0572 H 0 0 2.7629 2.6722 -2.7997 H 0 0 7.3229 2.2630 -1.2208 H 0 0 8.1566 1.1244 -0.1886 H 0 0 -0.7338 -1.1063 -0.7942 H 0 0 1.9461 -2.2099 -1.8361 H 0 0 0.8355 1.4625 -1.7732 H 0 0 1.8500 -0.5116 -3.5563 H 0 0 1.6303 -2.4580 0.6145 H 0 0 0.0649 -3.2354 0.2671 H 0 0 2.3180 -2.1175 3.2144 H 0 0 2.6059 0.4746 4.7945 H 0 0 2.9174 2.5032 1.7929 H 0 0 -0.0226 1.7747 0.5369 H 0 0 -0.3922 -0.8106 -3.9700 H 0 0 0.0538 -3.4912 -2.1136 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 73 > 3.4708 > -11.8923 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5707 -3.8034 3.2072 N 0 0 -0.0857 -2.6580 3.5083 C 0 0 1.3863 -3.8235 2.1134 C 0 0 -0.0592 -1.4772 2.8610 N 0 0 1.4856 -2.6385 1.3681 C 0 0 0.7493 -1.5422 1.7919 C 0 0 2.2077 -2.3274 0.2411 N 0 0 1.9174 -1.0696 -0.0158 C 0 0 1.0259 -0.5535 0.8859 N 0 0 2.0788 -4.9684 1.7667 N 0 0 -2.9102 -1.8966 -0.6471 P 0 0 -2.5826 -0.3599 -1.0057 O 0 0 -2.7578 0.4804 -2.3719 P 0 0 -1.9299 1.8396 -2.1175 O 0 0 -2.1199 3.0179 -1.0322 P 0 0 1.0875 2.5401 -0.5113 C 0 0 3 0 0 0 0.3973 1.2809 -0.4516 O 0 0 1.0995 3.0644 0.9137 C 0 0 3 0 0 0 0.4693 0.7875 0.8990 C 0 0 3 0 0 0 1.3034 1.7834 1.6959 C 0 0 3 0 0 0 0.4486 3.4553 -1.5510 C 0 0 -0.8204 3.9694 -1.1644 O 0 0 -3.3001 3.9206 -1.6724 O 0 0 -2.4109 2.5487 0.3640 O 0 0 -1.8379 -0.3194 -3.4338 O 0 0 -4.1799 0.6827 -2.8061 O 0 0 -1.6913 -2.7180 -1.3207 O 0 0 -4.2743 -2.3677 -1.0589 O 0 0 -2.6113 -2.0234 0.9347 O 0 0 0.8217 1.9241 3.0211 O 0 0 2.1634 3.9707 1.1335 O 0 0 -0.7179 -2.6992 4.3886 H 0 0 2.3202 -0.4926 -0.8371 H 0 0 1.9782 -5.8029 2.3284 H 0 0 2.6818 -4.9807 0.9553 H 0 0 2.1114 2.3252 -0.8454 H 0 0 0.1610 3.5486 1.2053 H 0 0 -0.5563 0.7078 1.2772 H 0 0 2.3654 1.5134 1.7447 H 0 0 0.3380 2.9361 -2.5086 H 0 0 1.0973 4.3209 -1.7202 H 0 0 -3.1874 4.2683 -2.5824 H 0 0 -0.8970 -0.4860 -3.2127 H 0 0 -0.7706 -2.4776 -1.0832 H 0 0 -3.2824 -1.6997 1.5724 H 0 0 0.8939 1.0553 3.4517 H 0 0 2.0148 4.7413 0.5596 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 74 > 3.52924 > -11.83386 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5619 2.2903 -0.4848 N 0 0 4.1573 1.7053 0.6673 C 0 0 3.9765 1.9060 -1.6558 C 0 0 3.2185 0.7558 0.8455 N 0 0 2.9829 0.9174 -1.5795 C 0 0 2.6682 0.4082 -0.3284 C 0 0 2.2167 0.3192 -2.5497 N 0 0 1.4517 -0.5350 -1.9038 C 0 0 1.6860 -0.5205 -0.5551 N 0 0 4.3551 2.4745 -2.8577 N 0 0 4.1630 -7.9235 -3.0931 P 0 0 2.8635 -6.9840 -3.2712 O 0 0 1.3773 -7.0884 -2.6520 P 0 0 0.5554 -5.8910 -3.3541 O 0 0 0.7276 -4.2874 -3.3058 P 0 0 -0.4246 -3.1649 0.2815 C 0 0 3 0 0 0 -0.2490 -1.7622 -0.0114 O 0 0 0.7230 -3.5438 1.2110 C 0 0 3 0 0 0 1.0403 -1.3331 0.4632 C 0 0 3 0 0 0 1.8266 -2.5867 0.8173 C 0 0 3 0 0 0 -0.5367 -3.9296 -1.0380 C 0 0 0.6990 -3.8974 -1.7386 O 0 0 2.2769 -4.0580 -3.7106 O 0 0 -0.2433 -3.5320 -4.1670 O 0 0 0.7682 -8.4153 -3.3465 O 0 0 1.3240 -7.0944 -1.1522 O 0 0 3.7663 -9.2790 -3.8778 O 0 0 4.6246 -8.1117 -1.6785 O 0 0 5.2498 -7.2339 -4.0717 O 0 0 2.7017 -2.3655 1.9108 O 0 0 1.1162 -4.8982 1.1183 O 0 0 4.6576 2.0489 1.5664 H 0 0 0.7171 -1.1795 -2.3658 H 0 0 5.0720 3.1871 -2.8702 H 0 0 3.9210 2.1852 -3.7237 H 0 0 -1.3793 -3.2693 0.8099 H 0 0 0.4299 -3.3627 2.2527 H 0 0 0.8746 -0.6875 1.3342 H 0 0 2.4217 -2.9745 -0.0168 H 0 0 -0.8080 -4.9744 -0.8588 H 0 0 -1.3074 -3.4686 -1.6648 H 0 0 2.9736 -4.5170 -3.1951 H 0 0 0.7739 -8.4819 -4.3251 H 0 0 3.1631 -9.9185 -3.4427 H 0 0 6.1701 -7.5733 -4.0710 H 0 0 3.3437 -1.6879 1.6389 H 0 0 1.4743 -5.0533 0.2280 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 75 > 3.55578 > -11.80732 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7783 -1.7398 2.5323 N 0 0 -2.2893 -1.4699 1.3000 C 0 0 -1.9150 -1.7612 3.5876 C 0 0 -1.0203 -1.2057 0.9382 N 0 0 -0.5641 -1.4933 3.3158 C 0 0 -0.2033 -1.2294 2.0014 C 0 0 0.5327 -1.4360 4.1407 N 0 0 1.5382 -1.1343 3.3488 C 0 0 1.1436 -0.9901 2.0424 N 0 0 -2.3661 -2.0326 4.8655 N 0 0 -0.8060 2.8810 1.0597 P 0 0 -1.4401 1.8591 -0.0158 O 0 0 -2.5094 2.0822 -1.2036 P 0 0 -2.8107 0.6089 -1.7817 O 0 0 -2.0065 -0.3528 -2.7951 P 0 0 1.6434 -0.3411 -1.3163 C 0 0 3 0 0 0 1.3381 0.1747 -0.0089 O 0 0 1.8595 -1.8285 -1.0856 C 0 0 3 0 0 0 2.0434 -0.6298 0.9600 C 0 0 3 0 0 0 2.6344 -1.8305 0.2191 C 0 0 3 0 0 0 0.5386 0.0207 -2.3001 C 0 0 -0.6355 -0.7327 -2.0313 O 0 0 -2.8532 -1.7296 -2.7285 O 0 0 -1.8442 0.1957 -4.1834 O 0 0 -3.8738 2.4497 -0.4169 O 0 0 -2.1025 3.0898 -2.2390 O 0 0 -0.1656 4.0551 0.1512 O 0 0 0.1598 2.2657 2.0295 O 0 0 -2.0728 3.6001 1.7582 O 0 0 4.0158 -1.5803 -0.0352 O 0 0 2.5405 -2.4581 -2.1493 O 0 0 -3.0196 -1.4643 0.4984 H 0 0 2.5659 -1.0045 3.6607 H 0 0 -3.3473 -2.2198 5.0202 H 0 0 -1.7249 -2.0461 5.6469 H 0 0 2.5686 0.1446 -1.6540 H 0 0 0.9072 -2.3469 -0.9298 H 0 0 2.8231 0.0078 1.3943 H 0 0 2.5636 -2.7836 0.7523 H 0 0 0.8585 -0.2048 -3.3225 H 0 0 0.2991 1.0862 -2.2271 H 0 0 -3.0106 -2.1477 -1.8556 H 0 0 -4.2040 1.8323 0.2700 H 0 0 -0.7394 4.5228 -0.4924 H 0 0 -2.5558 3.1237 2.4665 H 0 0 4.4682 -1.5530 0.8254 H 0 0 3.4093 -2.0316 -2.2429 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 76 > 3.55733 > -11.80577 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.1539 -0.8564 -2.7549 N 0 0 6.3668 0.2354 -2.6066 C 0 0 6.6878 -2.0630 -2.3209 C 0 0 5.1346 0.3190 -2.0688 N 0 0 5.4090 -2.0848 -1.7430 C 0 0 4.7158 -0.8867 -1.6534 C 0 0 4.6641 -3.1131 -1.2191 N 0 0 3.5421 -2.5538 -0.8188 C 0 0 3.5239 -1.2052 -1.0559 N 0 0 7.4532 -3.2066 -2.4510 N 0 0 -4.8771 0.5451 -1.1248 P 0 0 -4.3639 -0.3873 0.0892 O 0 0 -4.3872 -1.9889 0.2842 P 0 0 -3.7503 -2.2016 1.7534 O 0 0 -2.3026 -1.8207 2.3623 P 0 0 0.5124 -0.8829 0.4052 C 0 0 3 0 0 0 1.9164 -0.6120 0.5496 O 0 0 0.2885 -1.1940 -1.0681 C 0 0 3 0 0 0 2.4557 -0.2719 -0.7436 C 0 0 3 0 0 0 1.2815 -0.2564 -1.7202 C 0 0 3 0 0 0 0.1088 -2.0097 1.3453 C 0 0 -1.2743 -2.2939 1.2085 O 0 0 -2.2805 -0.2059 2.2747 O 0 0 -2.0438 -2.3786 3.7313 O 0 0 -5.9522 -2.3230 0.5129 O 0 0 -3.7259 -2.7781 -0.8069 O 0 0 -4.6144 2.0412 -0.5733 O 0 0 -4.2538 0.2360 -2.4537 O 0 0 -6.4848 0.3956 -1.0628 O 0 0 1.6319 -0.6589 -3.0289 O 0 0 -1.0327 -0.8952 -1.4794 O 0 0 6.7863 1.1672 -2.9703 H 0 0 2.7185 -3.0779 -0.3548 H 0 0 7.1047 -4.0995 -2.1292 H 0 0 8.3699 -3.1495 -2.8730 H 0 0 -0.0382 0.0262 0.6788 H 0 0 0.5063 -2.2374 -1.3228 H 0 0 2.9052 0.7239 -0.6622 H 0 0 0.8605 0.7552 -1.7818 H 0 0 0.6703 -2.9227 1.1203 H 0 0 0.3512 -1.7478 2.3817 H 0 0 -1.5371 0.2808 2.6900 H 0 0 -6.5479 -2.3531 -0.2658 H 0 0 -4.7588 2.8010 -1.1765 H 0 0 -7.0278 0.8157 -1.7634 H 0 0 0.8105 -0.7155 -3.5465 H 0 0 -1.6335 -1.4594 -0.9633 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 77 > 3.56479 > -11.79831 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3748 -3.9291 2.1968 N 0 0 -0.6878 -2.9958 1.2677 C 0 0 0.6859 -3.6997 3.0233 C 0 0 -0.0863 -1.8158 1.0233 N 0 0 1.3858 -2.4958 2.8477 C 0 0 0.9498 -1.6291 1.8556 C 0 0 2.4804 -1.9768 3.4969 N 0 0 2.7088 -0.8212 2.9112 C 0 0 1.8070 -0.5626 1.9127 N 0 0 1.0460 -4.6235 3.9863 N 0 0 -2.1213 -1.2350 -3.1216 P 0 0 -2.3645 -1.1312 -1.5351 O 0 0 -3.4003 -0.3387 -0.5911 P 0 0 -3.2363 1.2145 -1.0034 O 0 0 -3.3473 2.5552 -0.1109 P 0 0 0.0270 1.4735 -0.1697 C 0 0 3 0 0 0 0.5038 1.2420 1.1673 O 0 0 1.2561 1.4295 -1.0625 C 0 0 3 0 0 0 1.8024 0.6284 1.0848 C 0 0 3 0 0 0 2.0901 0.3636 -0.3879 C 0 0 3 0 0 0 -0.7072 2.8049 -0.2347 C 0 0 -1.8886 2.7499 0.5586 O 0 0 -3.4700 3.7371 -1.2081 O 0 0 -4.4788 2.5347 0.8769 O 0 0 -4.8587 -0.7209 -1.1722 O 0 0 -3.2312 -0.6067 0.8765 O 0 0 -3.3869 -2.0781 -3.6687 O 0 0 -0.7941 -1.8194 -3.5112 O 0 0 -2.3829 0.2510 -3.6976 O 0 0 3.4648 0.5373 -0.6858 O 0 0 0.9306 1.0562 -2.3883 O 0 0 -1.5379 -3.2319 0.6368 H 0 0 3.5059 -0.1359 3.1660 H 0 0 0.5164 -5.4794 4.0805 H 0 0 1.8331 -4.4517 4.5969 H 0 0 -0.6615 0.6590 -0.4123 H 0 0 1.7925 2.3861 -1.0877 H 0 0 2.5262 1.3321 1.5139 H 0 0 1.7955 -0.6377 -0.7222 H 0 0 -0.9520 3.0625 -1.2682 H 0 0 -0.0866 3.6059 0.1800 H 0 0 -2.8249 3.7885 -1.9442 H 0 0 -5.0792 -0.4839 -2.0974 H 0 0 -4.2947 -1.7521 -3.4965 H 0 0 -1.6695 0.9199 -3.6259 H 0 0 3.9601 -0.1159 -0.1625 H 0 0 0.3489 1.7449 -2.7521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 78 > 3.56615 > -11.79695 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3149 -0.3768 -0.6940 N 0 0 4.9123 -1.6078 -1.0899 C 0 0 4.3813 0.4940 -0.2125 C 0 0 3.6715 -2.1324 -1.0803 N 0 0 3.0532 0.0439 -0.1624 C 0 0 2.7868 -1.2453 -0.5993 C 0 0 1.8990 0.6592 0.2547 N 0 0 0.9495 -0.2327 0.0719 C 0 0 1.4370 -1.4076 -0.4323 N 0 0 4.7411 1.7618 0.2044 N 0 0 0.1517 3.3867 1.6768 P 0 0 -1.1124 2.3818 1.6538 O 0 0 -2.3871 2.2706 0.6708 P 0 0 -3.3769 1.2546 1.4395 O 0 0 -3.2685 -0.3102 1.8142 P 0 0 -1.6149 -2.9504 -0.4725 C 0 0 3 0 0 0 -0.3731 -2.7582 0.2280 O 0 0 -1.4198 -2.2460 -1.8059 C 0 0 3 0 0 0 0.6808 -2.6068 -0.7465 C 0 0 3 0 0 0 0.0273 -2.5726 -2.1284 C 0 0 3 0 0 0 -2.7726 -2.4465 0.3800 C 0 0 -2.7622 -1.0264 0.4572 O 0 0 -1.9809 -0.3825 2.7899 O 0 0 -4.5243 -0.8829 2.4063 O 0 0 -3.1312 3.6953 0.8465 O 0 0 -2.0773 1.8944 -0.7481 O 0 0 0.6089 3.4662 0.1290 O 0 0 1.2320 2.9960 2.6418 O 0 0 -0.5157 4.8332 1.9481 O 0 0 0.1486 -3.8559 -2.7394 O 0 0 -2.3141 -2.6950 -2.8010 O 0 0 5.6958 -2.2577 -1.4644 H 0 0 -0.0978 -0.0799 0.2880 H 0 0 5.7091 2.0486 0.1544 H 0 0 4.0467 2.4032 0.5629 H 0 0 -1.7497 -4.0302 -0.6140 H 0 0 -1.5199 -1.1595 -1.7035 H 0 0 1.3560 -3.4619 -0.6277 H 0 0 0.4761 -1.8512 -2.8179 H 0 0 -2.7002 -2.8652 1.3898 H 0 0 -3.7291 -2.7473 -0.0583 H 0 0 -1.1303 -0.0030 2.4829 H 0 0 -2.7694 4.4787 0.3802 H 0 0 1.4417 3.9326 -0.0962 H 0 0 0.0706 5.6018 2.1141 H 0 0 -0.2161 -4.5239 -2.1353 H 0 0 -3.2162 -2.5033 -2.4932 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 79 > 3.5953 > -11.7678 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4361 1.5351 3.6404 N 0 0 0.1577 1.6915 2.4354 C 0 0 -0.3654 0.3176 4.2497 C 0 0 0.8349 0.7844 1.7072 N 0 0 0.3268 -0.6992 3.5728 C 0 0 0.8820 -0.4001 2.3352 C 0 0 0.5763 -2.0055 3.9144 N 0 0 1.2675 -2.4932 2.9083 C 0 0 1.4695 -1.5639 1.9168 N 0 0 -0.9541 0.1080 5.4826 N 0 0 -2.8367 -0.7336 0.3299 P 0 0 -2.0762 0.6621 0.0575 O 0 0 -2.5107 1.9919 -0.7476 P 0 0 -1.1945 2.9241 -0.7511 O 0 0 0.2715 2.7672 -1.4063 P 0 0 2.0903 -0.7107 -1.3508 C 0 0 3 0 0 0 2.5399 -0.6198 0.0142 O 0 0 0.9125 -1.6700 -1.2979 C 0 0 3 0 0 0 2.1972 -1.8498 0.6885 C 0 0 3 0 0 0 1.4033 -2.7028 -0.3037 C 0 0 3 0 0 0 1.7762 0.6758 -1.8981 C 0 0 0.6105 1.1948 -1.2741 O 0 0 0.0081 2.9865 -2.9867 O 0 0 1.3037 3.6886 -0.8227 O 0 0 -2.6427 1.4813 -2.2756 O 0 0 -3.7428 2.6608 -0.2106 O 0 0 -4.2659 -0.2885 0.9411 O 0 0 -2.0841 -1.7074 1.1887 O 0 0 -3.2166 -1.3003 -1.1345 O 0 0 2.2945 -3.6117 -0.9482 O 0 0 0.5843 -2.2103 -2.5595 O 0 0 0.0739 2.6802 1.9977 H 0 0 1.6424 -3.5052 2.8353 H 0 0 -1.4437 0.8660 5.9381 H 0 0 -0.9003 -0.7955 5.9331 H 0 0 2.9155 -1.1294 -1.9412 H 0 0 0.0226 -1.1810 -0.8885 H 0 0 3.1374 -2.3273 0.9891 H 0 0 0.5891 -3.2904 0.1311 H 0 0 1.5929 0.6266 -2.9759 H 0 0 2.6130 1.3555 -1.7067 H 0 0 -0.6656 2.4402 -3.4430 H 0 0 -1.9088 0.9610 -2.6658 H 0 0 -4.8274 0.3326 0.4303 H 0 0 -2.5262 -1.7604 -1.6577 H 0 0 2.6173 -4.2301 -0.2706 H 0 0 1.3602 -2.6960 -2.8876 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 80 > 3.67872 > -11.68438 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4586 4.1127 -2.4870 N 0 0 1.3802 2.7637 -2.4160 C 0 0 1.7323 4.8128 -1.3488 C 0 0 1.5389 1.9677 -1.3424 N 0 0 1.9129 4.0728 -0.1696 C 0 0 1.8038 2.6909 -0.2443 C 0 0 2.1909 4.4679 1.1162 N 0 0 2.2488 3.3525 1.8103 C 0 0 2.0212 2.2457 1.0319 N 0 0 1.8237 6.1919 -1.3703 N 0 0 -5.5837 -2.9134 1.6079 P 0 0 -5.3691 -1.7293 0.5329 O 0 0 -4.0246 -0.9809 0.0430 P 0 0 -3.2094 -2.1418 -0.7291 O 0 0 -1.8258 -2.0738 -1.5612 P 0 0 1.4140 -1.0709 0.4045 C 0 0 3 0 0 0 0.9172 0.1717 0.9339 O 0 0 2.8809 -0.8221 0.1046 C 0 0 3 0 0 0 2.0195 0.8834 1.5307 C 0 0 3 0 0 0 3.2814 0.0594 1.2681 C 0 0 3 0 0 0 0.6097 -1.4708 -0.8224 C 0 0 -0.7343 -1.7146 -0.4237 O 0 0 -1.5305 -3.6263 -1.9027 O 0 0 -1.8600 -1.1584 -2.7499 O 0 0 -4.5510 -0.0286 -1.1523 O 0 0 -3.2666 -0.2745 1.1279 O 0 0 -5.1880 -2.2269 3.0172 O 0 0 -4.8677 -4.1980 1.3124 O 0 0 -7.1920 -3.0439 1.7063 O 0 0 4.4267 0.8297 0.9614 O 0 0 3.6099 -2.0351 0.0858 O 0 0 1.1600 2.2576 -3.3496 H 0 0 2.4515 3.2835 2.8705 H 0 0 1.6840 6.6883 -2.2397 H 0 0 2.0269 6.7084 -0.5253 H 0 0 1.2875 -1.8318 1.1859 H 0 0 3.0320 -0.3123 -0.8534 H 0 0 1.8238 0.9364 2.6083 H 0 0 3.5193 -0.5615 2.1407 H 0 0 1.0148 -2.3809 -1.2756 H 0 0 0.6060 -0.6687 -1.5665 H 0 0 -0.7752 -3.8484 -2.4876 H 0 0 -3.9251 0.6055 -1.5624 H 0 0 -4.2389 -2.1120 3.2369 H 0 0 -7.6717 -3.5289 1.0015 H 0 0 4.6155 1.3919 1.7319 H 0 0 4.5510 -1.8070 -0.0037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 81 > 3.71432 > -11.64878 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2332 -5.2645 2.5226 N 0 0 -2.4049 -4.4948 1.4220 C 0 0 -1.4376 -4.8012 3.5301 C 0 0 -1.8850 -3.2822 1.1544 N 0 0 -0.8461 -3.5413 3.3495 C 0 0 -1.1095 -2.8653 2.1672 C 0 0 -0.0114 -2.8015 4.1532 N 0 0 0.2321 -1.7011 3.4735 C 0 0 -0.4069 -1.6946 2.2622 N 0 0 -1.2317 -5.5520 4.6720 N 0 0 -0.9399 0.0988 -4.0531 P 0 0 -0.6516 1.5368 -4.7205 O 0 0 0.5195 2.6316 -4.5519 P 0 0 0.8861 2.6214 -2.9815 O 0 0 2.0592 3.3586 -2.1523 P 0 0 1.1081 1.1345 0.8895 C 0 0 3 0 0 0 1.0282 -0.2918 1.0532 O 0 0 -0.3246 1.6554 0.8350 C 0 0 3 0 0 0 -0.3470 -0.6509 1.2594 C 0 0 3 0 0 0 -1.0774 0.6247 1.6474 C 0 0 3 0 0 0 1.9066 1.4308 -0.3725 C 0 0 1.9130 2.8249 -0.6328 O 0 0 3.4145 2.6599 -2.6930 O 0 0 2.0503 4.8549 -2.2780 O 0 0 1.7984 1.9349 -5.2534 O 0 0 0.1823 3.9861 -5.1045 O 0 0 0.5065 -0.6186 -3.9764 O 0 0 -1.9910 -0.7171 -4.7483 O 0 0 -1.2752 0.4136 -2.5047 O 0 0 -2.4412 0.5837 1.2665 O 0 0 -0.4412 2.9540 1.3888 O 0 0 -3.0465 -4.9133 0.6542 H 0 0 0.8585 -0.8846 3.8064 H 0 0 -1.6736 -6.4566 4.7611 H 0 0 -0.6409 -5.2082 5.4171 H 0 0 1.6359 1.5507 1.7570 H 0 0 -0.7084 1.6975 -0.1897 H 0 0 -0.7284 -1.0628 0.3172 H 0 0 -1.0232 0.8483 2.7193 H 0 0 1.4885 0.8795 -1.2224 H 0 0 2.9400 1.0874 -0.2535 H 0 0 3.4906 1.6825 -2.6683 H 0 0 2.0836 1.0454 -4.9567 H 0 0 1.2244 -0.1869 -3.4668 H 0 0 -2.1782 0.7134 -2.2664 H 0 0 -2.8565 -0.1530 1.7466 H 0 0 -0.1122 2.9270 2.3033 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 82 > 3.71743 > -11.64567 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 0 0 999 V2000 4.7133 3.4784 0.5974 N 0 0 5.0869 2.2023 0.8521 C 0 0 3.4318 3.7171 0.1938 C 0 0 4.3533 1.0758 0.7639 N 0 0 2.5821 2.6063 0.0702 C 0 0 3.1021 1.3542 0.3656 C 0 0 1.2645 2.5059 -0.3072 N 0 0 0.9877 1.2212 -0.2440 C 0 0 2.0672 0.4810 0.1620 N 0 0 3.0021 5.0030 -0.0762 N 0 0 -1.7345 2.1058 2.7114 P 0 0 -3.0636 1.4071 2.1197 O 0 0 -3.3051 0.6179 0.7305 P 0 0 -2.4986 -0.7592 0.9467 O 0 0 -2.7653 -2.0700 1.8454 P 0 0 0.1965 -2.2972 0.3600 C 0 0 1 0 0 0 0.9629 -1.3509 1.1236 O 0 0 1.1907 -2.9321 -0.5962 C 0 0 2 0 0 0 2.1059 -0.9595 0.3395 C 0 0 1 0 0 0 2.0469 -1.7389 -0.9720 C 0 0 1 0 0 0 -0.4832 -3.2901 1.2913 C 0 0 -1.2981 -2.6156 2.2441 O 0 0 -3.3152 -1.4684 3.2431 O 0 0 -3.6793 -3.0814 1.2165 O 0 0 -4.8581 0.1778 0.8144 O 0 0 -2.9310 1.3914 -0.4993 O 0 0 -2.1160 2.4905 4.2333 O 0 0 -1.2344 3.2655 1.8988 O 0 0 -0.6589 0.9125 2.8794 O 0 0 3.3374 -2.1575 -1.3823 O 0 0 0.5563 -3.5140 -1.7188 O 0 0 6.1155 2.0715 1.1702 H 0 0 0.0304 0.7763 -0.4791 H 0 0 2.0509 5.1772 -0.3720 H 0 0 3.6437 5.7771 0.0294 H 0 0 -0.5616 -1.7364 -0.1969 H 0 0 1.7967 -3.7043 -0.1079 H 0 0 3.0009 -1.2044 0.9226 H 0 0 1.5986 -1.1707 -1.7958 H 0 0 -1.0884 -4.0119 0.7336 H 0 0 0.2653 -3.8461 1.8656 H 0 0 -2.7830 -0.7946 3.7158 H 0 0 -5.2743 -0.2478 0.0347 H 0 0 -2.4443 1.7863 4.8318 H 0 0 -0.8835 0.1328 3.4296 H 0 0 3.8712 -1.3569 -1.5231 H 0 0 0.0255 -2.8281 -2.1580 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 83 > 3.72161 > -11.64149 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3833 -4.0551 3.4394 N 0 0 2.1067 -3.8103 3.8189 C 0 0 3.8945 -3.3675 2.3772 C 0 0 1.2187 -2.9508 3.2832 N 0 0 3.0471 -2.4436 1.7458 C 0 0 1.7603 -2.2988 2.2426 C 0 0 3.2473 -1.6041 0.6764 N 0 0 2.1089 -0.9599 0.5275 C 0 0 1.1733 -1.3497 1.4474 N 0 0 5.1928 -3.5813 1.9539 N 0 0 -0.5962 6.1563 -3.1313 P 0 0 -1.3845 5.2243 -4.1865 O 0 0 -1.5629 3.6211 -4.2433 P 0 0 -2.4922 3.2735 -2.9719 O 0 0 -3.0930 1.8730 -2.4398 P 0 0 -1.1391 0.9092 0.3877 C 0 0 3 0 0 0 -0.6847 -0.4545 0.2988 O 0 0 -0.3340 1.5123 1.5245 C 0 0 3 0 0 0 -0.1845 -0.8523 1.5937 C 0 0 3 0 0 0 -0.2861 0.3639 2.5127 C 0 0 3 0 0 0 -0.9259 1.6152 -0.9431 C 0 0 -1.8024 1.0505 -1.9143 O 0 0 -3.8763 2.2887 -1.0869 O 0 0 -3.9331 1.1283 -3.4362 O 0 0 -2.5472 3.3975 -5.5058 O 0 0 -0.2768 2.8508 -4.3125 O 0 0 0.9617 5.8454 -3.4323 O 0 0 -0.9951 5.9664 -1.6968 O 0 0 -0.7877 7.6612 -3.6860 O 0 0 -1.5130 0.2937 3.2372 O 0 0 -0.9383 2.6771 2.0442 O 0 0 1.7535 -4.3845 4.6686 H 0 0 1.9140 -0.2073 -0.2241 H 0 0 5.7713 -4.2556 2.4361 H 0 0 5.5699 -3.0697 1.1677 H 0 0 -2.2103 0.8847 0.6237 H 0 0 0.6805 1.7578 1.1875 H 0 0 -0.8040 -1.6896 1.9345 H 0 0 0.5245 0.4633 3.2412 H 0 0 0.0948 1.4629 -1.3078 H 0 0 -1.1036 2.6913 -0.8510 H 0 0 -4.7712 2.6834 -1.1609 H 0 0 -3.4050 3.8725 -5.5278 H 0 0 1.2986 5.9602 -4.3463 H 0 0 -1.6307 8.1293 -3.5061 H 0 0 -1.4582 -0.4786 3.8259 H 0 0 -0.4382 2.9361 2.8369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 84 > 3.72236 > -11.64074 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1842 -0.1589 1.6081 N 0 0 2.8329 -0.1858 1.6751 C 0 0 4.8087 -0.9403 0.6806 C 0 0 1.9685 -0.9009 0.9314 N 0 0 3.9931 -1.7250 -0.1499 C 0 0 2.6189 -1.6534 0.0320 C 0 0 4.3017 -2.5983 -1.1646 N 0 0 3.1419 -3.0473 -1.5928 C 0 0 2.0901 -2.5067 -0.8985 N 0 0 6.1870 -0.9497 0.5741 N 0 0 -2.5637 5.6395 0.1053 P 0 0 -2.4248 4.0355 0.1910 O 0 0 -3.5177 2.8602 0.3555 P 0 0 -2.6189 1.5217 0.4380 O 0 0 -1.3744 1.1123 1.3819 P 0 0 -1.3623 -2.5186 -0.0697 C 0 0 3 0 0 0 0.0005 -2.9819 0.0887 O 0 0 -1.4888 -2.0139 -1.5071 C 0 0 3 0 0 0 0.6945 -2.8052 -1.1580 C 0 0 3 0 0 0 -0.0546 -1.7077 -1.8943 C 0 0 3 0 0 0 -1.6526 -1.4646 0.9957 C 0 0 -0.8829 -0.2953 0.7610 O 0 0 -0.2024 2.1287 0.9249 O 0 0 -1.6553 1.0970 2.8557 O 0 0 -4.0551 3.0432 1.8690 O 0 0 -4.5882 2.8274 -0.6951 O 0 0 -3.5791 5.8765 -1.1294 O 0 0 -1.2540 6.3630 -0.0152 O 0 0 -3.4352 6.0503 1.4017 O 0 0 0.1394 -1.7547 -3.2935 O 0 0 -1.9914 -3.0896 -2.3018 O 0 0 2.3882 0.4552 2.4289 H 0 0 3.0023 -3.7574 -2.3967 H 0 0 6.7408 -0.3738 1.1936 H 0 0 6.6475 -1.5321 -0.1116 H 0 0 -2.0115 -3.3837 0.1089 H 0 0 -2.1717 -1.1678 -1.6270 H 0 0 0.6594 -3.7568 -1.7035 H 0 0 0.2291 -0.7120 -1.5356 H 0 0 -1.3895 -1.8428 1.9888 H 0 0 -2.7169 -1.2072 0.9850 H 0 0 -0.2256 3.0539 1.2492 H 0 0 -4.7060 3.7523 2.0575 H 0 0 -4.4523 5.4295 -1.1184 H 0 0 -3.5356 7.0003 1.6233 H 0 0 1.0868 -1.6168 -3.4630 H 0 0 -1.9553 -2.8021 -3.2302 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 85 > 3.73133 > -11.63177 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9405 -3.0189 5.6706 N 0 0 2.9758 -1.6933 5.3963 C 0 0 2.2111 -3.8371 4.8581 C 0 0 2.3726 -1.0233 4.3951 N 0 0 1.5412 -3.2359 3.7814 C 0 0 1.6666 -1.8632 3.6224 C 0 0 0.7423 -3.7657 2.7971 N 0 0 0.3894 -2.7390 2.0540 C 0 0 0.9187 -1.5628 2.5161 N 0 0 2.1433 -5.1972 5.0954 N 0 0 -1.8278 -1.1029 -4.0885 P 0 0 -3.3127 -0.6770 -3.6273 O 0 0 -4.2892 0.5364 -4.0473 P 0 0 -3.5657 1.8636 -3.4744 O 0 0 -3.2817 2.3069 -1.9462 P 0 0 -0.7811 0.2163 0.2298 C 0 0 3 0 0 0 -0.6597 -0.0670 1.6309 O 0 0 0.5618 0.8008 -0.1781 C 0 0 3 0 0 0 0.7375 -0.2459 1.9333 C 0 0 3 0 0 0 1.5135 -0.0491 0.6350 C 0 0 3 0 0 0 -1.9569 1.1473 -0.0134 C 0 0 -2.2124 1.2230 -1.4066 O 0 0 -2.4076 3.6579 -2.1040 O 0 0 -4.5189 2.4597 -1.1091 O 0 0 -4.1008 0.6637 -5.6476 O 0 0 -5.7135 0.3704 -3.6028 O 0 0 -2.0686 -1.8432 -5.5061 O 0 0 -1.0706 -1.9294 -3.0900 O 0 0 -1.0980 0.2743 -4.5121 O 0 0 2.7337 0.6360 0.8598 O 0 0 0.8076 0.6626 -1.5630 O 0 0 3.5702 -1.0911 6.0753 H 0 0 -0.2392 -2.7897 1.1756 H 0 0 2.6378 -5.5935 5.8830 H 0 0 1.6015 -5.8003 4.4911 H 0 0 -0.9579 -0.7293 -0.3001 H 0 0 0.6593 1.8590 0.0932 H 0 0 1.0065 0.4991 2.6909 H 0 0 1.7432 -0.9882 0.1176 H 0 0 -1.7591 2.1479 0.3883 H 0 0 -2.8513 0.7647 0.4904 H 0 0 -1.5955 3.6351 -2.6535 H 0 0 -3.2007 0.8089 -6.0091 H 0 0 -2.5539 -1.3684 -6.2137 H 0 0 -0.7598 0.8691 -3.8109 H 0 0 3.2710 0.0851 1.4544 H 0 0 0.1667 1.2297 -2.0232 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 86 > 3.75949 > -11.60361 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3302 -3.7530 0.6773 N 0 0 -3.8895 -2.5225 0.7564 C 0 0 -1.9817 -3.8717 0.8469 C 0 0 -3.2907 -1.3384 0.9878 N 0 0 -1.2620 -2.6927 1.0954 C 0 0 -1.9681 -1.4993 1.1491 C 0 0 0.0779 -2.4718 1.3037 N 0 0 0.1866 -1.1721 1.4748 C 0 0 -1.0248 -0.5370 1.3898 N 0 0 -1.3636 -5.1056 0.7718 N 0 0 2.1246 -2.4253 -3.5514 P 0 0 1.8533 -0.8352 -3.5062 O 0 0 1.2938 0.1013 -2.3167 P 0 0 1.1115 1.5566 -2.9920 O 0 0 0.3646 2.8810 -2.4451 P 0 0 0.3495 2.5224 1.0091 C 0 0 3 0 0 0 -0.5043 1.5235 0.4274 O 0 0 -0.2994 2.8754 2.3358 C 0 0 3 0 0 0 -1.2537 0.8920 1.4799 C 0 0 3 0 0 0 -0.8094 1.5243 2.7957 C 0 0 3 0 0 0 0.4823 3.7041 0.0597 C 0 0 1.1802 3.2801 -1.1069 O 0 0 0.8135 4.0165 -3.5057 O 0 0 -1.1226 2.7287 -2.3024 O 0 0 -0.2236 -0.4176 -2.1118 O 0 0 2.1313 0.0920 -1.0714 O 0 0 2.8267 -2.6492 -4.9905 O 0 0 0.9146 -3.2819 -3.3173 O 0 0 3.3321 -2.6710 -2.5067 O 0 0 -1.8983 1.6768 3.6902 O 0 0 0.6237 3.4391 3.2478 O 0 0 -4.9642 -2.4875 0.6135 H 0 0 1.1104 -0.6401 1.6572 H 0 0 -1.9167 -5.9313 0.5874 H 0 0 -0.3638 -5.1903 0.8961 H 0 0 1.3358 2.0634 1.1547 H 0 0 -1.1303 3.5800 2.2114 H 0 0 -2.3159 1.0787 1.2852 H 0 0 -0.0257 0.9591 3.3126 H 0 0 1.0681 4.5048 0.5214 H 0 0 -0.4942 4.1128 -0.2195 H 0 0 1.7694 4.1458 -3.6829 H 0 0 -0.8262 -0.4373 -2.8854 H 0 0 3.6291 -2.1297 -5.2102 H 0 0 3.1298 -2.6961 -1.5472 H 0 0 -2.2482 0.7887 3.8761 H 0 0 1.3634 2.8175 3.3563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 87 > 3.81062 > -11.55248 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4064 -3.4116 0.9590 N 0 0 2.7925 -2.8296 -0.0982 C 0 0 3.1614 -2.9230 2.2090 C 0 0 1.9344 -1.7914 -0.1071 N 0 0 2.2778 -1.8373 2.3092 C 0 0 1.7218 -1.3420 1.1399 C 0 0 1.8303 -1.1242 3.3931 N 0 0 1.0203 -0.2143 2.8941 C 0 0 0.9196 -0.2993 1.5328 N 0 0 3.7662 -3.4810 3.3195 N 0 0 2.8900 3.1155 4.8609 P 0 0 3.4484 1.8647 4.0095 O 0 0 4.8950 1.5551 3.3653 P 0 0 5.1487 2.7521 2.3136 O 0 0 4.5471 3.0049 0.8370 P 0 0 0.8026 2.6838 0.0089 C 0 0 3 0 0 0 1.0579 1.2793 -0.1736 O 0 0 0.0391 2.7849 1.3191 C 0 0 3 0 0 0 0.1280 0.5216 0.6337 C 0 0 3 0 0 0 -0.8245 1.5398 1.2638 C 0 0 3 0 0 0 2.1168 3.4505 -0.0385 C 0 0 2.9471 3.0670 1.0512 O 0 0 4.9602 4.5382 0.5305 O 0 0 5.0089 2.0162 -0.1943 O 0 0 5.9282 1.8834 4.5647 O 0 0 5.0418 0.1786 2.7857 O 0 0 2.9577 4.3598 3.8312 O 0 0 3.5954 3.3608 6.1631 O 0 0 1.3047 2.8418 5.0065 O 0 0 -1.9206 1.7554 0.3727 O 0 0 -0.7045 3.9816 1.4071 O 0 0 3.0241 -3.2583 -1.0672 H 0 0 0.4930 0.5226 3.4827 H 0 0 4.3987 -4.2612 3.2052 H 0 0 3.5854 -3.1145 4.2442 H 0 0 0.1808 3.0201 -0.8306 H 0 0 0.7168 2.7288 2.1773 H 0 0 -0.4078 -0.1679 -0.0297 H 0 0 -1.2489 1.2607 2.2313 H 0 0 1.9398 4.5280 0.0320 H 0 0 2.6353 3.2391 -0.9799 H 0 0 4.7053 5.2339 1.1732 H 0 0 5.8989 2.7680 4.9874 H 0 0 2.5043 4.2838 2.9649 H 0 0 0.9937 2.2098 5.6890 H 0 0 -2.4232 0.9242 0.3250 H 0 0 -1.2589 3.9223 2.2037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 88 > 3.86063 > -11.50247 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2792 -4.3925 0.5030 N 0 0 -2.5341 -3.2441 -0.1675 C 0 0 -1.4119 -4.3579 1.5560 C 0 0 -2.0416 -2.0111 0.0570 N 0 0 -0.8381 -3.1161 1.8711 C 0 0 -1.1946 -2.0208 1.0981 C 0 0 0.0595 -2.7478 2.8440 N 0 0 0.2517 -1.4584 2.6624 C 0 0 -0.4916 -0.9684 1.6224 N 0 0 -1.1199 -5.5044 2.2714 N 0 0 1.2491 -1.3186 -2.2104 P 0 0 0.0386 -0.2605 -2.1117 O 0 0 -0.6448 0.7552 -3.1593 P 0 0 0.5206 1.7982 -3.5482 O 0 0 1.0933 3.1248 -2.8330 P 0 0 1.0126 2.1488 0.9621 C 0 0 3 0 0 0 0.8294 0.7406 0.7318 O 0 0 0.1708 2.4505 2.1955 C 0 0 3 0 0 0 -0.5055 0.3950 1.1323 C 0 0 3 0 0 0 -0.9681 1.4456 2.1425 C 0 0 3 0 0 0 0.5578 2.9131 -0.2794 C 0 0 1.4902 2.6740 -1.3312 O 0 0 2.5315 3.3207 -3.5478 O 0 0 0.1951 4.3244 -2.9311 O 0 0 -0.8148 -0.1207 -4.5076 O 0 0 -1.9152 1.3946 -2.6795 O 0 0 0.6497 -2.5222 -3.1079 O 0 0 1.8004 -1.7719 -0.8897 O 0 0 2.3405 -0.6307 -3.1825 O 0 0 -2.1393 2.0900 1.6502 O 0 0 0.9544 2.2081 3.3632 O 0 0 -3.2287 -3.3308 -0.9960 H 0 0 0.9136 -0.8393 3.2508 H 0 0 -1.5557 -6.3796 2.0140 H 0 0 -0.4773 -5.4764 3.0514 H 0 0 2.0821 2.3117 1.1355 H 0 0 -0.1599 3.4926 2.2361 H 0 0 -1.1336 0.4147 0.2347 H 0 0 -1.2087 1.0299 3.1267 H 0 0 0.5415 3.9897 -0.0827 H 0 0 -0.4340 2.5966 -0.6137 H 0 0 3.1681 2.5747 -3.5414 H 0 0 -0.0154 -0.4984 -4.9315 H 0 0 0.2835 -2.3252 -3.9952 H 0 0 2.9460 0.0452 -2.8103 H 0 0 -2.8358 1.4144 1.5833 H 0 0 1.3515 1.3247 3.2851 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 89 > 3.87776 > -11.48534 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6413 -2.2831 3.0054 N 0 0 -2.3041 -2.0887 1.7092 C 0 0 -1.7000 -2.0603 3.9672 C 0 0 -1.1251 -1.6880 1.1980 N 0 0 -0.4316 -1.6405 3.5370 C 0 0 -0.2275 -1.4786 2.1737 C 0 0 0.7119 -1.3393 4.2370 N 0 0 1.5920 -0.9971 3.3215 C 0 0 1.0702 -1.0597 2.0545 N 0 0 -1.9984 -2.2410 5.3048 N 0 0 0.7551 3.7609 -0.9405 P 0 0 -0.7714 3.2441 -0.9274 O 0 0 -2.0292 3.5275 -1.8974 P 0 0 -1.6842 2.7691 -3.2784 O 0 0 -1.2922 1.2498 -3.6531 P 0 0 1.2576 -0.6586 -1.4065 C 0 0 3 0 0 0 0.9007 -0.1500 -0.1093 O 0 0 1.7961 -2.0594 -1.1481 C 0 0 3 0 0 0 1.8060 -0.7163 0.8505 C 0 0 3 0 0 0 2.5031 -1.9068 0.1864 C 0 0 3 0 0 0 0.0483 -0.5802 -2.3239 C 0 0 -0.2979 0.7907 -2.4689 O 0 0 -2.6514 0.4163 -3.3874 O 0 0 -0.7343 1.0855 -5.0377 O 0 0 -3.2055 2.6425 -1.2298 O 0 0 -2.3699 4.9815 -2.0509 O 0 0 1.2677 3.4543 -2.4428 O 0 0 1.6244 3.1727 0.1328 O 0 0 0.6524 5.3726 -0.9038 O 0 0 3.8680 -1.5728 -0.0523 O 0 0 0.7457 -3.0109 -1.0272 O 0 0 -3.0903 -2.2811 0.9871 H 0 0 2.6129 -0.6952 3.5132 H 0 0 -2.9272 -2.5359 5.5731 H 0 0 -1.3015 -2.0678 6.0163 H 0 0 2.0562 -0.0046 -1.7806 H 0 0 2.4543 -2.3888 -1.9579 H 0 0 2.5165 0.0725 1.1266 H 0 0 2.4795 -2.8202 0.7903 H 0 0 -0.8173 -1.0929 -1.8934 H 0 0 0.2757 -1.0075 -3.3053 H 0 0 -3.0799 0.4526 -2.5075 H 0 0 -3.0186 1.7141 -0.9770 H 0 0 0.7598 3.8153 -3.2003 H 0 0 0.4917 5.8176 -0.0446 H 0 0 4.2917 -1.4478 0.8141 H 0 0 0.1383 -2.7085 -0.3317 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 90 > 3.88511 > -11.47799 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0506 3.6424 0.4292 N 0 0 2.4207 2.9443 1.4035 C 0 0 3.0509 3.1420 -0.8404 C 0 0 1.7606 1.7740 1.3085 N 0 0 2.3884 1.9222 -1.0468 C 0 0 1.7835 1.3192 0.0460 C 0 0 2.2092 1.1621 -2.1770 N 0 0 1.5114 0.1187 -1.7812 C 0 0 1.2248 0.1681 -0.4435 N 0 0 3.6802 3.8182 -1.8686 N 0 0 5.1173 -7.4162 -2.4942 P 0 0 3.8730 -6.4865 -2.9258 O 0 0 2.3064 -6.5699 -2.5464 P 0 0 1.6431 -5.3864 -3.4205 O 0 0 1.7323 -3.7788 -3.3153 P 0 0 -0.5092 -2.8643 -0.2190 C 0 0 3 0 0 0 -0.4880 -1.4505 -0.5080 O 0 0 0.3891 -3.0643 0.9972 C 0 0 3 0 0 0 0.4865 -0.8114 0.3339 C 0 0 3 0 0 0 1.3649 -1.9120 0.9054 C 0 0 3 0 0 0 -0.1371 -3.6283 -1.4896 C 0 0 1.2281 -3.4166 -1.8235 O 0 0 3.3216 -3.4858 -3.2479 O 0 0 1.0236 -3.0447 -4.4172 O 0 0 1.8071 -7.9061 -3.3073 O 0 0 1.9972 -6.5277 -1.0796 O 0 0 6.4118 -6.7024 -3.1456 O 0 0 4.9664 -8.8629 -2.8679 O 0 0 5.2985 -7.1623 -0.9091 O 0 0 1.8576 -1.5762 2.1913 O 0 0 1.0396 -4.3187 1.0076 O 0 0 2.4528 3.3886 2.3924 H 0 0 1.1903 -0.6918 -2.4200 H 0 0 4.1427 4.6970 -1.6796 H 0 0 3.6787 3.4453 -2.8083 H 0 0 -1.5425 -3.1245 0.0380 H 0 0 -0.2050 -2.9878 1.9166 H 0 0 -0.0563 -0.2681 1.1170 H 0 0 2.2208 -2.1608 0.2678 H 0 0 -0.2971 -4.7021 -1.3526 H 0 0 -0.7597 -3.2844 -2.3226 H 0 0 3.8554 -3.9276 -2.5537 H 0 0 2.0147 -8.7802 -2.9136 H 0 0 6.5878 -5.7597 -2.9403 H 0 0 5.4179 -6.2441 -0.5858 H 0 0 2.4062 -0.7792 2.0955 H 0 0 1.6554 -4.3221 1.7601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 91 > 3.88684 > -11.47626 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.9822 0.9243 2.3342 N 0 0 4.7141 1.3514 2.1300 C 0 0 6.3482 -0.2976 1.8494 C 0 0 3.7085 0.7265 1.4882 N 0 0 5.3688 -1.0336 1.1641 C 0 0 4.1100 -0.4681 1.0259 C 0 0 5.4068 -2.2739 0.5749 N 0 0 4.1957 -2.4627 0.0953 C 0 0 3.3747 -1.3931 0.3302 N 0 0 7.6302 -0.7795 2.0363 N 0 0 -2.4036 2.6577 0.7641 P 0 0 -1.9518 1.2248 1.3538 O 0 0 -1.2075 0.8304 2.7316 P 0 0 -0.9586 -0.7536 2.5768 O 0 0 -1.9695 -2.0114 2.5593 P 0 0 0.0386 -2.4882 0.2038 C 0 0 3 0 0 0 1.2185 -2.0588 0.9019 O 0 0 0.5379 -2.8068 -1.2003 C 0 0 3 0 0 0 1.9772 -1.2657 -0.0250 C 0 0 3 0 0 0 1.5829 -1.7245 -1.4367 C 0 0 3 0 0 0 -0.6172 -3.6368 0.9583 C 0 0 -0.9907 -3.2689 2.2852 O 0 0 -2.3558 -2.1865 4.1198 O 0 0 -3.1419 -1.8914 1.6307 O 0 0 0.2721 1.4556 2.5474 O 0 0 -1.9227 1.2511 3.9808 O 0 0 -1.0045 3.3932 0.4284 O 0 0 -3.3453 3.4361 1.6344 O 0 0 -2.9865 2.2858 -0.6973 O 0 0 0.9715 -0.6361 -2.1254 O 0 0 1.1560 -4.0869 -1.2526 O 0 0 4.4777 2.3277 2.5385 H 0 0 3.8685 -3.3501 -0.4274 H 0 0 7.8970 -1.6863 1.6776 H 0 0 8.3063 -0.2209 2.5391 H 0 0 -0.6373 -1.6260 0.1593 H 0 0 -0.2776 -2.7958 -1.9299 H 0 0 1.6916 -0.2182 0.1315 H 0 0 2.4246 -2.0703 -2.0447 H 0 0 -1.5072 -3.9939 0.4307 H 0 0 0.0755 -4.4770 1.0663 H 0 0 -3.0019 -1.5661 4.5194 H 0 0 0.9015 1.4129 3.2985 H 0 0 -0.4881 3.7863 1.1639 H 0 0 -3.4215 2.9879 -1.2264 H 0 0 1.6463 0.0566 -2.2291 H 0 0 1.8068 -4.1399 -0.5331 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 92 > 3.90786 > -11.45524 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3982 -3.6048 2.6173 N 0 0 -3.9008 -2.9235 1.5585 C 0 0 -3.7171 -3.5682 3.7992 C 0 0 -2.7823 -2.1775 1.4885 N 0 0 -2.5326 -2.8157 3.8317 C 0 0 -2.1439 -2.1660 2.6689 C 0 0 -1.6294 -2.5814 4.8408 N 0 0 -0.7103 -1.8073 4.3047 C 0 0 -0.9790 -1.5232 2.9918 N 0 0 -4.1849 -4.2484 4.9079 N 0 0 3.5990 0.5954 -3.3245 P 0 0 2.1382 1.2476 -3.5267 O 0 0 1.4835 2.0743 -4.7477 P 0 0 0.0329 2.5370 -4.2151 O 0 0 -0.5203 2.9528 -2.7576 P 0 0 -0.7011 0.2200 0.0594 C 0 0 3 0 0 0 -0.9915 0.2626 1.4652 O 0 0 0.6491 -0.4716 -0.0719 C 0 0 3 0 0 0 -0.1522 -0.6974 2.1322 C 0 0 3 0 0 0 0.5900 -1.4796 1.0557 C 0 0 3 0 0 0 -0.7280 1.6301 -0.5099 C 0 0 -0.4316 1.5889 -1.8956 O 0 0 0.6530 3.8805 -2.1420 O 0 0 -1.8768 3.5964 -2.7731 O 0 0 2.3308 3.4509 -4.7798 O 0 0 1.4548 1.3417 -6.0576 O 0 0 3.7759 -0.3749 -4.6059 O 0 0 3.8069 -0.0903 -2.0056 O 0 0 4.6419 1.7936 -3.6188 O 0 0 1.8946 -1.8369 1.4781 O 0 0 0.8138 -1.0950 -1.3322 O 0 0 -4.4825 -2.9883 0.6454 H 0 0 0.1636 -1.4255 4.8151 H 0 0 -5.0426 -4.7795 4.8436 H 0 0 -3.6779 -4.2204 5.7822 H 0 0 -1.4791 -0.3752 -0.4359 H 0 0 1.4825 0.2257 0.0743 H 0 0 0.5394 -0.1398 2.7756 H 0 0 0.0709 -2.3936 0.7447 H 0 0 -0.0003 2.2691 0.0027 H 0 0 -1.7161 2.0781 -0.3570 H 0 0 1.5549 3.5057 -2.0535 H 0 0 2.3900 3.9975 -3.9682 H 0 0 3.6764 0.0044 -5.5051 H 0 0 4.8223 2.4496 -2.9124 H 0 0 1.8012 -2.4135 2.2555 H 0 0 0.0777 -1.7163 -1.4640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 93 > 3.91312 > -11.44998 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2974 -1.3022 -3.0372 N 0 0 -1.3020 -1.0569 -2.1539 C 0 0 -3.5642 -0.9107 -2.7193 C 0 0 -1.3723 -0.4574 -0.9506 N 0 0 -3.7456 -0.2718 -1.4825 C 0 0 -2.6315 -0.0852 -0.6750 C 0 0 -4.8717 0.2332 -0.8794 N 0 0 -4.4542 0.7172 0.2698 C 0 0 -3.1027 0.5529 0.4404 N 0 0 -4.6151 -1.1388 -3.5879 N 0 0 3.7069 -2.1210 -1.7580 P 0 0 4.0127 -0.6128 -2.2427 O 0 0 3.3311 0.7870 -1.8171 P 0 0 3.6987 0.9518 -0.2556 O 0 0 3.3443 2.1044 0.8156 P 0 0 -0.1041 0.8006 2.1141 C 0 0 3 0 0 0 -1.0566 1.4313 1.2384 O 0 0 -0.7541 -0.5171 2.4955 C 0 0 3 0 0 0 -2.3747 0.9865 1.6207 C 0 0 3 0 0 0 -2.2033 -0.1085 2.6741 C 0 0 3 0 0 0 1.2313 0.6337 1.4060 C 0 0 1.7738 1.9260 1.1540 O 0 0 4.1060 1.6187 2.1576 O 0 0 3.7243 3.4894 0.3762 O 0 0 4.2596 1.8924 -2.5443 O 0 0 1.8694 0.8950 -2.1391 O 0 0 2.2583 -2.4467 -2.3963 O 0 0 3.7877 -2.3381 -0.2749 O 0 0 4.7096 -3.0441 -2.6246 O 0 0 -2.3905 0.4636 3.9677 O 0 0 -0.1795 -1.0788 3.6559 O 0 0 -0.3159 -1.3873 -2.4591 H 0 0 -5.0782 1.1929 1.0143 H 0 0 -4.4432 -1.6007 -4.4704 H 0 0 -5.5531 -0.8459 -3.3506 H 0 0 0.0284 1.4532 2.9870 H 0 0 -0.6692 -1.2378 1.6736 H 0 0 -2.9031 1.8610 2.0189 H 0 0 -2.8954 -0.9511 2.5814 H 0 0 1.1048 0.1288 0.4442 H 0 0 1.9227 0.0547 2.0246 H 0 0 3.9584 0.7105 2.4959 H 0 0 5.2270 1.8792 -2.3826 H 0 0 2.1310 -2.3380 -3.3627 H 0 0 5.6461 -3.1190 -2.3433 H 0 0 -3.3197 0.7442 4.0287 H 0 0 -0.7200 -1.8475 3.9057 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 94 > 3.93551 > -11.42759 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2100 -2.8763 4.2642 N 0 0 -2.1908 -2.4609 2.9763 C 0 0 -1.1025 -2.6723 5.0338 C 0 0 -1.1984 -1.8467 2.3052 N 0 0 -0.0069 -2.0400 4.4253 C 0 0 -0.1283 -1.6654 3.0944 C 0 0 1.2315 -1.6991 4.9133 N 0 0 1.8508 -1.1287 3.9028 C 0 0 1.0676 -1.0796 2.7779 N 0 0 -1.0749 -3.0754 6.3554 N 0 0 -0.1217 4.6855 -2.2594 P 0 0 -0.6344 4.2387 -3.7210 O 0 0 -1.8759 3.3341 -4.2118 P 0 0 -1.6924 1.9275 -3.4440 O 0 0 -0.5692 0.7778 -3.5935 P 0 0 0.4242 -0.1412 -0.5157 C 0 0 3 0 0 0 0.3633 0.1400 0.8901 O 0 0 1.0698 -1.5179 -0.6293 C 0 0 3 0 0 0 1.4880 -0.5002 1.5141 C 0 0 3 0 0 0 2.0578 -1.5195 0.5230 C 0 0 3 0 0 0 -0.9649 -0.0030 -1.1184 C 0 0 -0.9636 -0.3422 -2.4966 O 0 0 -0.9501 0.0676 -4.9961 O 0 0 0.8472 1.2709 -3.5248 O 0 0 -3.1574 3.9934 -3.4799 O 0 0 -2.0096 3.2140 -5.7021 O 0 0 1.2175 5.5367 -2.5708 O 0 0 0.0837 3.5644 -1.2827 O 0 0 -1.1674 5.8149 -1.7694 O 0 0 3.3178 -1.0519 0.0481 O 0 0 0.1200 -2.5606 -0.4489 O 0 0 -3.0969 -2.6486 2.4104 H 0 0 2.8579 -0.7346 3.9251 H 0 0 -1.8853 -3.5261 6.7576 H 0 0 -0.2532 -2.9231 6.9245 H 0 0 1.0973 0.6025 -0.9594 H 0 0 1.5392 -1.6592 -1.6079 H 0 0 2.2139 0.2874 1.7513 H 0 0 2.2089 -2.5139 0.9563 H 0 0 -1.3422 1.0162 -0.9784 H 0 0 -1.6812 -0.6548 -0.6064 H 0 0 -1.8603 -0.2762 -5.1193 H 0 0 -3.1617 4.0631 -2.5019 H 0 0 1.1622 6.2976 -3.1873 H 0 0 -2.0164 5.5359 -1.3659 H 0 0 3.9245 -1.0304 0.8080 H 0 0 -0.3294 -2.4203 0.4009 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 95 > 3.95267 > -11.41043 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6484 3.3518 -1.2249 N 0 0 1.6029 2.4955 -1.1477 C 0 0 3.8989 2.8862 -0.9399 C 0 0 1.6071 1.1910 -0.8152 N 0 0 4.0119 1.5339 -0.5807 C 0 0 2.8520 0.7735 -0.5395 C 0 0 5.1030 0.7692 -0.2444 N 0 0 4.6189 -0.4304 -0.0035 C 0 0 3.2590 -0.4785 -0.1628 N 0 0 4.9984 3.7213 -1.0066 N 0 0 -5.6762 1.6118 1.3178 P 0 0 -5.3769 0.2457 0.5161 O 0 0 -4.2932 -0.9398 0.6677 P 0 0 -2.8842 -0.1680 0.8055 O 0 0 -1.9002 0.1127 2.0533 P 0 0 0.1216 -1.7172 0.2982 C 0 0 3 0 0 0 1.3545 -1.3224 0.9236 O 0 0 0.5060 -2.7588 -0.7398 C 0 0 3 0 0 0 2.4386 -1.6582 0.0380 C 0 0 3 0 0 0 1.8254 -2.2135 -1.2421 C 0 0 3 0 0 0 -0.8486 -2.2471 1.3440 C 0 0 -1.1600 -1.2920 2.3519 O 0 0 -0.7442 1.0434 1.4105 O 0 0 -2.5662 0.7293 3.2495 O 0 0 -4.5746 -1.5248 2.1484 O 0 0 -4.3479 -1.9642 -0.4278 O 0 0 -4.2962 2.4450 1.1959 O 0 0 -6.8891 2.3600 0.8478 O 0 0 -5.7117 1.1648 2.8697 O 0 0 2.6200 -3.2498 -1.7925 O 0 0 -0.4625 -2.8354 -1.7680 O 0 0 0.6329 2.9183 -1.3856 H 0 0 5.2008 -1.2941 0.2885 H 0 0 5.9241 3.3735 -0.7960 H 0 0 4.8767 4.6894 -1.2708 H 0 0 -0.3048 -0.8350 -0.1909 H 0 0 0.6312 -3.7556 -0.2997 H 0 0 3.0572 -2.4078 0.5464 H 0 0 1.6688 -1.4562 -2.0189 H 0 0 -1.7772 -2.5950 0.8822 H 0 0 -0.4018 -3.1003 1.8658 H 0 0 -0.1063 1.4876 2.0085 H 0 0 -4.1071 -2.3394 2.4310 H 0 0 -4.2771 3.3757 1.5051 H 0 0 -6.5199 0.7339 3.2204 H 0 0 3.4848 -2.8658 -2.0171 H 0 0 -0.1120 -3.4296 -2.4533 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 96 > 3.99076 > -11.37234 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5042 2.0928 -2.8978 N 0 0 2.3309 1.4505 -3.1073 C 0 0 3.9966 2.1572 -1.6274 C 0 0 1.5376 0.8322 -2.2119 N 0 0 3.2416 1.5426 -0.6169 C 0 0 2.0611 0.9123 -0.9781 C 0 0 3.4509 1.4307 0.7336 N 0 0 2.4215 0.7453 1.1855 C 0 0 1.5554 0.3877 0.1881 N 0 0 5.1901 2.8013 -1.3611 N 0 0 5.6323 -1.6810 -0.4114 P 0 0 6.0915 -3.2276 -0.3228 O 0 0 5.1916 -4.5571 -0.1399 P 0 0 4.2520 -4.5346 -1.4525 O 0 0 2.7014 -4.9315 -1.6528 P 0 0 -0.0808 -2.6135 -0.0661 C 0 0 3 0 0 0 0.3005 -1.3773 -0.6914 O 0 0 0.3149 -2.4574 1.3966 C 0 0 3 0 0 0 0.2933 -0.3267 0.3022 C 0 0 3 0 0 0 -0.0308 -1.0019 1.6435 C 0 0 3 0 0 0 0.4986 -3.7915 -0.8383 C 0 0 1.9183 -3.7542 -0.8632 O 0 0 2.4338 -4.5860 -3.2099 O 0 0 2.3451 -6.3300 -1.2422 O 0 0 6.2268 -5.7591 -0.4452 O 0 0 4.4602 -4.6615 1.1656 O 0 0 5.0135 -1.3866 1.0514 O 0 0 4.7142 -1.3796 -1.5597 O 0 0 7.0126 -0.8434 -0.4169 O 0 0 -1.4347 -0.9017 1.8874 O 0 0 1.7078 -2.6541 1.5860 O 0 0 1.9859 1.4311 -4.1355 H 0 0 2.2748 0.4907 2.2249 H 0 0 5.5510 2.8493 -0.4179 H 0 0 5.7071 3.2284 -2.1173 H 0 0 -1.1751 -2.6711 -0.1380 H 0 0 -0.2332 -3.1594 2.0327 H 0 0 -0.4854 0.3928 0.0201 H 0 0 0.4768 -0.5781 2.5114 H 0 0 0.1762 -4.7340 -0.3838 H 0 0 0.1454 -3.7595 -1.8748 H 0 0 2.7618 -5.2066 -3.8949 H 0 0 6.8737 -6.0160 0.2456 H 0 0 5.5594 -1.5737 1.8444 H 0 0 6.9772 0.1246 -0.5713 H 0 0 -1.6418 0.0419 2.0002 H 0 0 1.9025 -2.4845 2.5233 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 97 > 3.99297 > -11.37013 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2039 -1.4263 3.9333 N 0 0 -2.1526 -1.4148 2.5809 C 0 0 -1.0477 -1.2434 4.6337 C 0 0 -1.0837 -1.2425 1.7808 N 0 0 0.1278 -1.0528 3.8902 C 0 0 0.0319 -1.0640 2.5053 C 0 0 1.4278 -0.8465 4.2839 N 0 0 2.1091 -0.7346 3.1646 C 0 0 1.3085 -0.8568 2.0572 N 0 0 -1.0486 -1.2484 6.0161 N 0 0 -2.0279 3.4847 -0.8347 P 0 0 -1.2610 4.2111 -2.0518 O 0 0 -0.1621 3.7161 -3.1222 P 0 0 -0.8766 2.5337 -3.9576 O 0 0 -0.6097 0.9405 -3.9601 P 0 0 0.7671 -0.9647 -1.3885 C 0 0 3 0 0 0 0.7651 -0.2295 -0.1514 O 0 0 1.1979 -2.3752 -1.0079 C 0 0 3 0 0 0 1.7932 -0.7775 0.6895 C 0 0 3 0 0 0 2.2037 -2.1303 0.1013 C 0 0 3 0 0 0 -0.6030 -0.8573 -2.0397 C 0 0 -0.8232 0.4951 -2.4234 O 0 0 -1.9089 0.3486 -4.7193 O 0 0 0.7033 0.5371 -4.5665 O 0 0 -0.1118 4.9373 -4.1814 O 0 0 1.1716 3.3557 -2.5348 O 0 0 -2.9421 2.3665 -1.5606 O 0 0 -2.7858 4.3990 0.0825 O 0 0 -0.8787 2.6103 -0.1084 O 0 0 3.5028 -2.0130 -0.4733 O 0 0 0.1076 -3.1394 -0.5074 O 0 0 -3.1005 -1.5650 2.0755 H 0 0 3.1754 -0.5673 3.0923 H 0 0 -1.9162 -1.3906 6.5152 H 0 0 -0.1902 -1.1149 6.5334 H 0 0 1.5282 -0.4924 -2.0223 H 0 0 1.6151 -2.9095 -1.8669 H 0 0 2.6241 -0.0613 0.6896 H 0 0 2.2325 -2.9387 0.8397 H 0 0 -1.4001 -1.1160 -1.3361 H 0 0 -0.6804 -1.5121 -2.9137 H 0 0 -2.8001 0.5877 -4.3868 H 0 0 -0.9465 5.2301 -4.6051 H 0 0 -3.7881 2.6415 -1.9737 H 0 0 -0.2567 3.0585 0.5032 H 0 0 4.1239 -1.8217 0.2502 H 0 0 -0.2972 -2.6494 0.2276 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 98 > 4.03545 > -11.32765 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3038 -3.2566 6.0039 N 0 0 -0.8053 -2.7996 5.3755 C 0 0 1.4851 -3.2693 5.3212 C 0 0 -0.9291 -2.3321 4.1181 N 0 0 1.4641 -2.8024 3.9979 C 0 0 0.2531 -2.3639 3.4834 C 0 0 2.4578 -2.6864 3.0566 N 0 0 1.8649 -2.1901 1.9913 C 0 0 0.5293 -1.9733 2.1987 N 0 0 2.6446 -3.7256 5.9192 N 0 0 -2.5918 4.8916 -2.4167 P 0 0 -1.7160 3.7940 -3.2090 O 0 0 -0.1743 3.8081 -3.6839 P 0 0 0.0158 2.4335 -4.5073 O 0 0 -0.1040 0.8881 -4.0544 P 0 0 -0.1611 -0.4686 -0.8413 C 0 0 3 0 0 0 0.0274 -1.6732 -0.0848 O 0 0 -0.0676 0.6717 0.1667 C 0 0 3 0 0 0 -0.4409 -1.4420 1.2553 C 0 0 3 0 0 0 -0.6871 0.0620 1.4099 C 0 0 3 0 0 0 0.8377 -0.4317 -1.9876 C 0 0 0.7511 0.7996 -2.6862 O 0 0 -1.6417 0.7580 -3.5707 O 0 0 0.2945 -0.0934 -5.1187 O 0 0 -0.1411 4.9426 -4.8352 O 0 0 0.8186 4.0164 -2.5775 O 0 0 -3.9935 4.1328 -2.1456 O 0 0 -2.7327 6.2138 -3.1128 O 0 0 -1.9251 4.9738 -0.9475 O 0 0 -2.0913 0.3070 1.3894 O 0 0 1.2819 1.0356 0.4276 O 0 0 -1.7153 -2.8121 5.9657 H 0 0 2.3567 -1.9727 1.0530 H 0 0 2.6183 -4.0540 6.8748 H 0 0 3.5188 -3.7334 5.4113 H 0 0 -1.1815 -0.5010 -1.2430 H 0 0 -0.5924 1.5637 -0.1902 H 0 0 -1.3592 -2.0280 1.3811 H 0 0 -0.2846 0.4796 2.3388 H 0 0 0.6675 -1.2747 -2.6672 H 0 0 1.8628 -0.5470 -1.6189 H 0 0 -1.9779 1.3796 -2.8904 H 0 0 -0.7636 4.8701 -5.5897 H 0 0 -3.9817 3.2678 -1.6833 H 0 0 -1.1023 5.4945 -0.8292 H 0 0 -2.4714 -0.1191 2.1768 H 0 0 1.7678 0.2412 0.7020 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 99 > 4.11749 > -11.24561 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8509 -3.4218 2.9942 N 0 0 0.7001 -2.9423 2.4657 C 0 0 3.0059 -2.7243 2.7911 C 0 0 0.5096 -1.8279 1.7333 N 0 0 2.9158 -1.5441 2.0373 C 0 0 1.6687 -1.1750 1.5557 C 0 0 3.8677 -0.6279 1.6621 N 0 0 3.2142 0.2810 0.9699 C 0 0 1.8798 -0.0062 0.8719 N 0 0 4.2055 -3.1710 3.3121 N 0 0 6.8385 7.5585 0.9907 P 0 0 5.4322 6.8405 1.3195 O 0 0 4.0178 6.8353 0.5430 P 0 0 4.2800 5.9740 -0.7960 O 0 0 4.7503 4.4454 -1.0153 P 0 0 1.1284 2.8929 -0.7432 C 0 0 3 0 0 0 1.4408 1.4961 -0.8997 O 0 0 0.9227 3.0778 0.7510 C 0 0 3 0 0 0 0.8506 0.7733 0.2035 C 0 0 3 0 0 0 0.1875 1.8032 1.1173 C 0 0 3 0 0 0 2.2264 3.7507 -1.3593 C 0 0 3.4560 3.5384 -0.6776 O 0 0 4.9265 4.3311 -2.6190 O 0 0 5.9809 4.0656 -0.2426 O 0 0 3.0965 5.8682 1.4534 O 0 0 3.4330 8.1966 0.3025 O 0 0 7.1742 7.1002 -0.5230 O 0 0 7.9358 7.2707 1.9737 O 0 0 6.4819 9.1264 0.8336 O 0 0 -1.1902 1.9153 0.7643 O 0 0 0.1963 4.2515 1.0450 O 0 0 -0.1864 -3.5367 2.6591 H 0 0 3.6605 1.1585 0.5250 H 0 0 4.2293 -4.0265 3.8499 H 0 0 5.0595 -2.6517 3.1600 H 0 0 0.1973 3.0898 -1.2904 H 0 0 1.8814 3.1109 1.2807 H 0 0 0.1315 0.0651 -0.2239 H 0 0 0.2386 1.5753 2.1865 H 0 0 1.9576 4.8099 -1.3030 H 0 0 2.3668 3.4704 -2.4078 H 0 0 4.1900 4.6076 -3.2044 H 0 0 3.4210 4.9672 1.6648 H 0 0 6.5129 7.2691 -1.2274 H 0 0 6.3703 9.6703 1.6421 H 0 0 -1.6127 1.0644 0.9725 H 0 0 -0.0034 4.2404 1.9965 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 100 > 4.13646 > -11.22664 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6575 -4.0370 -0.8664 N 0 0 -1.7348 -3.3700 -0.1351 C 0 0 -3.6210 -3.3206 -1.5132 C 0 0 -1.6164 -2.0437 0.0618 N 0 0 -3.5855 -1.9245 -1.3719 C 0 0 -2.5794 -1.3741 -0.5895 C 0 0 -4.3963 -0.9401 -1.8825 N 0 0 -3.8956 0.1856 -1.4224 C 0 0 -2.7910 -0.0225 -0.6354 N 0 0 -4.5861 -3.9558 -2.2717 N 0 0 2.4279 2.1270 -2.0916 P 0 0 3.5021 2.3463 -0.9071 O 0 0 4.8474 1.5481 -0.5096 P 0 0 4.3612 0.0323 -0.2400 O 0 0 3.4399 -0.5773 0.9387 P 0 0 -0.1686 0.8761 1.3927 C 0 0 3 0 0 0 -0.6435 0.6928 0.0458 O 0 0 -1.3897 0.6471 2.2642 C 0 0 3 0 0 0 -2.0424 1.0413 0.0124 C 0 0 3 0 0 0 -2.4819 1.3145 1.4510 C 0 0 3 0 0 0 0.9713 -0.0892 1.6769 C 0 0 2.0665 0.2660 0.8432 O 0 0 3.0438 -2.0405 0.3754 O 0 0 4.0881 -0.5824 2.2927 O 0 0 5.6622 1.4425 -1.9018 O 0 0 5.6247 2.1620 0.6183 O 0 0 1.2997 3.2436 -1.7881 O 0 0 1.9050 0.7254 -2.2138 O 0 0 3.1633 2.6836 -3.4178 O 0 0 -2.4638 2.7232 1.6780 O 0 0 -1.2329 1.1960 3.5551 O 0 0 -0.9920 -3.9880 0.3576 H 0 0 -4.2868 1.1743 -1.6214 H 0 0 -4.5794 -4.9639 -2.3469 H 0 0 -5.3007 -3.4229 -2.7487 H 0 0 0.2003 1.9069 1.4758 H 0 0 -1.5979 -0.4251 2.3589 H 0 0 -2.1347 1.9305 -0.6227 H 0 0 -3.4823 0.9511 1.7054 H 0 0 0.6843 -1.1195 1.4467 H 0 0 1.2864 -0.0258 2.7231 H 0 0 2.6279 -2.1085 -0.5104 H 0 0 5.2182 1.0466 -2.6816 H 0 0 1.5739 4.1809 -1.6969 H 0 0 2.7306 2.5581 -4.2890 H 0 0 -3.1518 3.1165 1.1142 H 0 0 -2.0875 1.1153 4.0117 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 101 > 4.14378 > -11.21932 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4958 4.9527 1.6511 N 0 0 0.7637 4.4567 1.6816 C 0 0 -1.3746 4.4521 0.7353 C 0 0 1.3100 3.4977 0.9098 N 0 0 -0.9019 3.4461 -0.1210 C 0 0 0.4138 3.0343 0.0243 C 0 0 -1.5159 2.7441 -1.1277 N 0 0 -0.5972 1.9157 -1.5785 C 0 0 0.5910 2.0475 -0.9138 N 0 0 -2.6722 4.9232 0.6670 N 0 0 -1.6448 -0.0503 2.1451 P 0 0 -1.3467 -1.5224 2.7308 O 0 0 -2.1015 -2.9290 2.4909 P 0 0 -1.5495 -3.4305 1.0597 O 0 0 -0.0702 -3.6396 0.4491 P 0 0 2.3765 -0.9036 -0.6081 C 0 0 3 0 0 0 1.9040 0.3300 -0.0432 O 0 0 1.8223 -0.9162 -2.0274 C 0 0 3 0 0 0 1.8201 1.3017 -1.1077 C 0 0 3 0 0 0 1.9849 0.5386 -2.4309 C 0 0 3 0 0 0 2.0269 -2.0771 0.2974 C 0 0 0.6274 -2.1820 0.5201 O 0 0 0.6970 -4.4993 1.5848 O 0 0 -0.0553 -4.2720 -0.9131 O 0 0 -1.3840 -3.9155 3.5518 O 0 0 -3.5956 -2.8649 2.6120 O 0 0 -0.2815 0.7759 2.4018 O 0 0 -2.8716 0.6029 2.7136 O 0 0 -1.6889 -0.2385 0.5423 O 0 0 3.3144 0.7288 -2.9158 O 0 0 0.4469 -1.2654 -2.0417 O 0 0 1.4190 4.8909 2.4290 H 0 0 -0.7562 1.2021 -2.3742 H 0 0 -3.3218 4.5492 -0.0115 H 0 0 -2.9752 5.6477 1.3034 H 0 0 3.4715 -0.8281 -0.6515 H 0 0 2.3721 -1.6181 -2.6623 H 0 0 2.6430 2.0141 -0.9703 H 0 0 1.3025 0.8538 -3.2244 H 0 0 2.4142 -3.0069 -0.1332 H 0 0 2.4897 -1.9355 1.2795 H 0 0 0.7234 -4.1546 2.5026 H 0 0 -1.7499 -4.8160 3.6833 H 0 0 0.5609 0.4247 2.0421 H 0 0 -0.9193 -0.6456 0.0905 H 0 0 3.4107 1.6713 -3.1356 H 0 0 0.1416 -1.2116 -2.9634 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 102 > 4.15303 > -11.21007 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0698 -3.9812 1.9509 N 0 0 -2.8177 -3.2374 0.8478 C 0 0 -2.4282 -3.6677 3.1136 C 0 0 -1.9897 -2.1835 0.7139 N 0 0 -1.5399 -2.5818 3.0808 C 0 0 -1.3786 -1.9114 1.8775 C 0 0 -0.7562 -2.0157 4.0566 N 0 0 -0.1336 -1.0204 3.4615 C 0 0 -0.4710 -0.9184 2.1391 N 0 0 -2.6539 -4.3959 4.2664 N 0 0 2.5736 5.0511 8.4284 P 0 0 1.6536 4.7410 7.1399 O 0 0 1.9177 4.9900 5.5673 P 0 0 3.0477 3.9124 5.1608 O 0 0 3.0499 2.2981 5.1829 P 0 0 1.3984 1.8845 1.6183 C 0 0 3 0 0 0 1.3530 0.4491 1.5187 O 0 0 -0.0194 2.2887 1.9897 C 0 0 3 0 0 0 0.0037 0.0617 1.1765 C 0 0 3 0 0 0 -0.8417 1.3347 1.1445 C 0 0 3 0 0 0 2.4764 2.3109 2.6064 C 0 0 2.1606 1.8436 3.9118 O 0 0 4.5690 1.9172 4.7790 O 0 0 2.6021 1.7017 6.4866 O 0 0 0.5733 4.4282 4.8674 O 0 0 2.2540 6.4086 5.2107 O 0 0 1.7687 4.3549 9.6456 O 0 0 2.8840 6.5030 8.6489 O 0 0 3.8737 4.1081 8.2556 O 0 0 -0.9103 1.8098 -0.1991 O 0 0 -0.2895 3.6491 1.7271 O 0 0 -3.3556 -3.5315 -0.0470 H 0 0 0.5642 -0.3502 3.9426 H 0 0 -3.3016 -5.1718 4.2486 H 0 0 -2.1772 -4.1616 5.1265 H 0 0 1.6700 2.2781 0.6302 H 0 0 -0.2206 2.0935 3.0488 H 0 0 0.0505 -0.4352 0.2008 H 0 0 -1.8672 1.2199 1.5086 H 0 0 2.5647 3.4014 2.6227 H 0 0 3.4371 1.8765 2.3132 H 0 0 4.9619 2.3032 3.9678 H 0 0 0.2840 3.5118 5.0633 H 0 0 1.5377 3.4041 9.5770 H 0 0 4.5882 4.3930 7.6471 H 0 0 -1.4078 1.1516 -0.7141 H 0 0 -0.1675 3.7998 0.7743 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 103 > 4.16133 > -11.20177 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4180 -4.0613 0.8388 N 0 0 1.1606 -2.9311 0.8931 C 0 0 -0.9248 -3.9739 1.0640 C 0 0 0.7573 -1.6712 1.1434 N 0 0 -1.4456 -2.7016 1.3466 C 0 0 -0.5650 -1.6295 1.3704 C 0 0 -2.7249 -2.2824 1.6216 N 0 0 -2.6249 -0.9853 1.8176 C 0 0 -1.3356 -0.5411 1.6826 N 0 0 -1.7248 -5.1001 1.0174 N 0 0 -2.0292 0.0867 -3.2025 P 0 0 -0.5979 -0.3392 -3.8133 O 0 0 0.7836 -0.7821 -3.1054 P 0 0 1.1445 0.4284 -2.0977 O 0 0 1.6893 1.9157 -2.4256 P 0 0 0.8768 1.8558 0.7388 C 0 0 3 0 0 0 -0.4421 1.3132 0.5700 O 0 0 1.0129 2.1580 2.2246 C 0 0 3 0 0 0 -0.9084 0.8360 1.8439 C 0 0 3 0 0 0 0.2133 1.0407 2.8581 C 0 0 3 0 0 0 1.0456 3.1054 -0.1155 C 0 0 0.7914 2.8819 -1.4946 O 0 0 3.1647 1.9417 -1.7652 O 0 0 1.6526 2.2804 -3.8820 O 0 0 0.3317 -1.9832 -2.1249 O 0 0 1.8822 -1.1475 -4.0608 O 0 0 -1.7664 1.5472 -2.5631 O 0 0 -2.6322 -0.9012 -2.2463 O 0 0 -2.9462 0.4100 -4.4926 O 0 0 -0.2997 1.4462 4.1173 O 0 0 2.3647 2.1541 2.6450 O 0 0 2.2212 -3.0585 0.7046 H 0 0 -3.4457 -0.3236 2.0587 H 0 0 -1.3105 -5.9992 0.8132 H 0 0 -2.7192 -5.0340 1.1867 H 0 0 1.5926 1.0889 0.4231 H 0 0 0.5824 3.1319 2.4863 H 0 0 -1.7941 1.4258 2.1102 H 0 0 0.8343 0.1554 3.0264 H 0 0 2.0476 3.5307 0.0006 H 0 0 0.3268 3.8699 0.1994 H 0 0 3.9086 1.5271 -2.2517 H 0 0 -0.4034 -1.8273 -1.4952 H 0 0 -1.3898 2.2525 -3.1312 H 0 0 -3.3541 -0.3346 -4.9837 H 0 0 -0.8724 0.7303 4.4415 H 0 0 2.7520 1.2918 2.4174 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 104 > 4.1653 > -11.1978 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5658 2.8228 -1.5620 N 0 0 -0.9889 1.6286 -1.8291 C 0 0 -1.0926 3.5578 -0.5152 C 0 0 0.0293 1.0249 -1.1885 N 0 0 -0.0283 3.0135 0.2206 C 0 0 0.4663 1.7757 -0.1669 C 0 0 0.6579 3.4898 1.3107 N 0 0 1.5516 2.5641 1.5815 C 0 0 1.4783 1.5032 0.7141 N 0 0 -1.6501 4.7831 -0.2011 N 0 0 -2.8481 0.4231 1.7735 P 0 0 -2.8226 -0.3125 0.3377 O 0 0 -2.5015 -1.8360 -0.0852 P 0 0 -1.1297 -2.1925 0.6831 O 0 0 -0.2393 -3.5372 0.7354 P 0 0 2.1656 -1.6403 -0.4617 C 0 0 3 0 0 0 1.5468 -0.8410 0.5628 O 0 0 2.9691 -0.6545 -1.2946 C 0 0 3 0 0 0 2.3429 0.3394 0.7747 C 0 0 3 0 0 0 3.4896 0.2903 -0.2340 C 0 0 3 0 0 0 1.0991 -2.3678 -1.2707 C 0 0 0.6270 -3.5476 -0.6279 O 0 0 0.8452 -3.2224 1.8938 O 0 0 -1.0290 -4.7905 0.9819 O 0 0 -3.6146 -2.6979 0.7102 O 0 0 -2.4786 -2.0768 -1.5664 O 0 0 -4.0812 -0.2581 2.5640 O 0 0 -1.5415 0.3925 2.5115 O 0 0 -3.3948 1.9040 1.4290 O 0 0 3.8367 1.5457 -0.7833 O 0 0 4.0222 -1.3094 -1.9778 O 0 0 -1.4050 1.0852 -2.6705 H 0 0 2.2746 2.6065 2.3848 H 0 0 -1.2988 5.3254 0.5765 H 0 0 -2.4180 5.1394 -0.7534 H 0 0 2.8204 -2.3703 0.0309 H 0 0 2.3531 -0.1288 -2.0324 H 0 0 2.7373 0.2855 1.7962 H 0 0 4.3892 -0.1323 0.2312 H 0 0 1.5169 -2.6950 -2.2282 H 0 0 0.2457 -1.7202 -1.4861 H 0 0 1.3901 -3.9591 2.2435 H 0 0 -3.6899 -2.5916 1.6825 H 0 0 -4.2244 -0.0294 3.5068 H 0 0 -4.2406 1.9955 0.9411 H 0 0 4.1327 2.1131 -0.0512 H 0 0 4.5682 -0.6226 -2.3973 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 105 > 4.20078 > -11.16232 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1662 -4.8350 1.3915 N 0 0 -2.4756 -4.2859 0.3645 C 0 0 -3.1809 -4.1857 2.5915 C 0 0 -1.7641 -3.1425 0.3434 N 0 0 -2.4665 -2.9803 2.6753 C 0 0 -1.8014 -2.5382 1.5417 C 0 0 -2.2876 -2.0971 3.7106 N 0 0 -1.5346 -1.1362 3.2171 C 0 0 -1.1953 -1.3621 1.9112 N 0 0 -3.8745 -4.7046 3.6687 N 0 0 -0.6391 3.8656 -2.4417 P 0 0 0.4589 2.8250 -2.9985 O 0 0 0.3152 1.5224 -3.9392 P 0 0 1.7967 0.8817 -3.9821 O 0 0 2.8713 0.6158 -2.8063 P 0 0 1.8958 -0.5351 0.6057 C 0 0 3 0 0 0 0.6877 -1.3113 0.5226 O 0 0 1.4419 0.9089 0.7513 C 0 0 3 0 0 0 -0.4076 -0.5200 1.0299 C 0 0 3 0 0 0 0.2177 0.7394 1.6267 C 0 0 3 0 0 0 2.7771 -0.8121 -0.6047 C 0 0 2.1177 -0.3898 -1.7915 O 0 0 3.9814 -0.3177 -3.5208 O 0 0 3.4199 1.8649 -2.1784 O 0 0 -0.5237 0.4825 -3.0281 O 0 0 -0.2856 1.7871 -5.2888 O 0 0 -1.5347 2.9821 -1.4262 O 0 0 -1.4305 4.5776 -3.4999 O 0 0 0.1852 4.8429 -1.4544 O 0 0 -0.6406 1.8591 1.5103 O 0 0 2.4303 1.7195 1.3579 O 0 0 -2.4997 -4.8437 -0.5652 H 0 0 -1.2183 -0.2638 3.7707 H 0 0 -4.3768 -5.5761 3.5671 H 0 0 -3.8843 -4.2244 4.5582 H 0 0 2.4336 -0.8653 1.5033 H 0 0 1.1659 1.3694 -0.2038 H 0 0 -1.0627 -0.2667 0.1860 H 0 0 0.5157 0.6330 2.6757 H 0 0 2.9600 -1.8866 -0.7037 H 0 0 3.7422 -0.3043 -0.5013 H 0 0 3.6896 -1.1420 -3.9649 H 0 0 -0.1861 0.2557 -2.1355 H 0 0 -1.0889 2.5019 -0.6965 H 0 0 0.7134 5.5727 -1.8427 H 0 0 -1.4466 1.6643 2.0180 H 0 0 2.6677 1.3230 2.2133 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 106 > 4.23159 > -11.13151 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7426 1.1154 -3.3332 N 0 0 -1.6680 1.2275 -2.5181 C 0 0 -3.9170 0.6619 -2.8083 C 0 0 -1.5744 0.9464 -1.2048 N 0 0 -3.9250 0.3397 -1.4420 C 0 0 -2.7470 0.5052 -0.7260 C 0 0 -4.9244 -0.1347 -0.6277 N 0 0 -4.3682 -0.2566 0.5578 C 0 0 -3.0496 0.1216 0.5526 N 0 0 -5.0430 0.5304 -3.5998 N 0 0 2.6352 -1.8198 -2.0294 P 0 0 3.8434 -0.7794 -1.7828 O 0 0 4.2793 0.0750 -0.4852 P 0 0 2.9407 0.8413 -0.0205 O 0 0 2.2017 2.1580 -0.5879 P 0 0 -0.1012 1.0409 2.1203 C 0 0 3 0 0 0 -1.4692 1.3417 1.7976 O 0 0 0.1562 -0.3127 1.4812 C 0 0 3 0 0 0 -2.1859 0.0915 1.7159 C 0 0 3 0 0 0 -1.1459 -1.0322 1.7710 C 0 0 3 0 0 0 0.8167 2.1677 1.6630 C 0 0 0.8200 2.2652 0.2442 O 0 0 3.1053 3.3772 -0.0280 O 0 0 2.0210 2.1713 -2.0786 O 0 0 4.4811 -1.0491 0.6596 O 0 0 5.4708 0.9642 -0.6920 O 0 0 1.3210 -0.8839 -2.1199 O 0 0 2.5317 -2.9253 -1.0193 O 0 0 2.8324 -2.3243 -3.5514 O 0 0 -1.3931 -2.0745 0.8466 O 0 0 1.2638 -0.9571 2.0809 O 0 0 -0.7616 1.5930 -2.9881 H 0 0 -4.8664 -0.6112 1.4500 H 0 0 -4.9953 0.7724 -4.5801 H 0 0 -5.9128 0.1951 -3.2085 H 0 0 -0.0291 0.9706 3.2140 H 0 0 0.3324 -0.2492 0.4035 H 0 0 -2.8334 0.0392 2.5996 H 0 0 -1.1262 -1.4755 2.7742 H 0 0 1.8313 2.0026 2.0394 H 0 0 0.4587 3.1270 2.0495 H 0 0 3.2943 3.4344 0.9325 H 0 0 3.7430 -1.6649 0.8546 H 0 0 1.3075 -0.1473 -2.7675 H 0 0 3.4982 -3.0201 -3.7375 H 0 0 -0.6446 -2.6932 0.8940 H 0 0 1.3224 -1.8505 1.7018 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 107 > 4.2606 > -11.1025 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0133 2.8597 -2.9261 N 0 0 2.0190 3.0753 -2.0327 C 0 0 3.4810 1.5886 -3.0914 C 0 0 1.3879 2.1849 -1.2434 N 0 0 2.8880 0.5827 -2.3128 C 0 0 1.8755 0.9497 -1.4388 C 0 0 3.1239 -0.7680 -2.2364 N 0 0 2.2758 -1.2131 -1.3338 C 0 0 1.4946 -0.2131 -0.8202 N 0 0 4.4964 1.3185 -3.9896 N 0 0 5.7586 -2.8923 0.5315 P 0 0 4.5357 -3.9399 0.6074 O 0 0 3.9172 -4.7605 1.8517 P 0 0 2.6536 -5.5431 1.2247 O 0 0 1.2499 -5.9979 1.8828 P 0 0 -0.0247 -2.3763 1.2272 C 0 0 3 0 0 0 -0.2143 -1.5877 0.0383 O 0 0 1.1625 -1.7636 1.9569 C 0 0 3 0 0 0 0.4690 -0.3280 0.2041 C 0 0 3 0 0 0 0.9779 -0.2963 1.6425 C 0 0 3 0 0 0 0.1706 -3.8363 0.8444 C 0 0 0.4071 -4.6209 2.0043 O 0 0 0.5218 -6.8037 0.6841 O 0 0 1.3870 -6.7721 3.1611 O 0 0 4.9979 -5.9347 2.1083 O 0 0 3.6086 -3.9278 3.0614 O 0 0 5.2104 -1.5575 1.2582 O 0 0 7.0508 -3.4092 1.0956 O 0 0 5.8472 -2.4696 -1.0250 O 0 0 2.1682 0.4480 1.8048 O 0 0 1.1065 -1.9913 3.3522 O 0 0 1.6875 4.1041 -1.9419 H 0 0 2.1954 -2.2429 -1.0173 H 0 0 4.8421 0.3760 -4.1090 H 0 0 4.8977 2.0714 -4.5319 H 0 0 -0.9280 -2.2890 1.8450 H 0 0 2.1254 -2.1238 1.5796 H 0 0 -0.2580 0.4719 0.0255 H 0 0 0.2156 0.1386 2.3013 H 0 0 0.9980 -3.9382 0.1348 H 0 0 -0.7246 -4.2151 0.3391 H 0 0 -0.3097 -7.2871 0.8758 H 0 0 5.2513 -6.5174 1.3611 H 0 0 4.3816 -1.1455 0.9337 H 0 0 5.0505 -2.1060 -1.4661 H 0 0 2.4686 0.3217 2.7210 H 0 0 1.1484 -2.9528 3.4921 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 108 > 4.27667 > -11.08643 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6254 3.0373 2.9745 N 0 0 0.4428 2.2267 3.1599 C 0 0 -0.9837 3.3661 1.7002 C 0 0 1.2416 1.6614 2.2347 N 0 0 -0.2085 2.8318 0.6596 C 0 0 0.8518 2.0040 0.9966 C 0 0 -0.2958 2.9703 -0.7030 N 0 0 0.6868 2.2394 -1.1857 C 0 0 1.3932 1.6023 -0.2004 N 0 0 -2.0680 4.1885 1.4587 N 0 0 -4.2745 0.4428 1.0648 P 0 0 -3.4120 -0.9120 0.8954 O 0 0 -1.8229 -1.1627 1.0273 P 0 0 -1.6064 -2.6989 0.5853 O 0 0 -0.4100 -3.7422 0.8809 P 0 0 2.7243 -1.6352 -0.1954 C 0 0 3 0 0 0 2.3228 -0.4336 0.4939 O 0 0 3.4601 -1.1655 -1.4421 C 0 0 3 0 0 0 2.5298 0.7107 -0.3585 C 0 0 3 0 0 0 2.7782 0.1498 -1.7553 C 0 0 3 0 0 0 1.4824 -2.4896 -0.4404 C 0 0 0.9549 -2.8794 0.8239 O 0 0 -0.5771 -4.0482 2.4612 O 0 0 -0.4272 -4.9707 0.0177 O 0 0 -1.2170 -0.3309 -0.2168 O 0 0 -1.2458 -0.8032 2.3651 O 0 0 -3.8540 1.3303 -0.2195 O 0 0 -4.1326 1.1422 2.3843 O 0 0 -5.7804 -0.0232 0.7060 O 0 0 3.6413 0.9806 -2.5124 O 0 0 3.4113 -2.0766 -2.5216 O 0 0 0.6848 2.0011 4.1929 H 0 0 0.9152 2.1371 -2.2373 H 0 0 -2.6037 4.5503 2.2358 H 0 0 -2.3331 4.4286 0.5131 H 0 0 3.4037 -2.1800 0.4702 H 0 0 4.5178 -0.9910 -1.2095 H 0 0 3.4029 1.2625 0.0121 H 0 0 1.8600 -0.0182 -2.3294 H 0 0 0.7147 -1.9320 -0.9835 H 0 0 1.7337 -3.3958 -0.9997 H 0 0 -0.5846 -3.2950 3.0895 H 0 0 -1.5589 -0.5085 -1.1186 H 0 0 -2.9977 1.8085 -0.2046 H 0 0 -6.3009 -0.5036 1.3843 H 0 0 3.2179 1.8513 -2.5957 H 0 0 2.4980 -2.1175 -2.8513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 109 > 4.28386 > -11.07924 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0002 0.3164 4.5425 N 0 0 -1.5878 1.1640 3.5707 C 0 0 -1.5807 -0.9814 4.5015 C 0 0 -0.7843 0.9125 2.5198 N 0 0 -0.7402 -1.3482 3.4385 C 0 0 -0.3928 -0.3713 2.5174 C 0 0 -0.1623 -2.5491 3.1069 N 0 0 0.5200 -2.3093 2.0071 C 0 0 0.4257 -1.0013 1.6155 N 0 0 -1.9745 -1.8847 5.4712 N 0 0 -0.1159 3.7573 -0.3827 P 0 0 -1.1414 2.5256 -0.5587 O 0 0 -1.8963 1.9496 -1.8634 P 0 0 -0.7104 1.5713 -2.8882 O 0 0 -0.6119 0.5300 -4.1167 P 0 0 1.1429 -0.7945 -1.8153 C 0 0 3 0 0 0 0.2462 -0.7479 -0.6939 O 0 0 2.4206 -1.3950 -1.2424 C 0 0 3 0 0 0 1.0320 -0.3860 0.4532 C 0 0 3 0 0 0 2.4847 -0.7789 0.1475 C 0 0 3 0 0 0 0.4981 -1.5710 -2.9552 C 0 0 -0.6853 -0.9316 -3.4303 O 0 0 -2.0477 0.6720 -4.8477 O 0 0 0.5627 0.7493 -5.0263 O 0 0 -2.4584 0.5193 -1.3623 O 0 0 -2.9447 2.8605 -2.4327 O 0 0 0.2310 3.7412 1.1963 O 0 0 -0.6197 5.0781 -0.8865 O 0 0 1.2580 3.2556 -1.0692 O 0 0 3.2824 0.4018 0.0905 O 0 0 2.3263 -2.8102 -1.1361 O 0 0 -1.9541 2.1818 3.6510 H 0 0 1.0975 -3.0448 1.4658 H 0 0 -2.5799 -1.5815 6.2219 H 0 0 -1.6620 -2.8457 5.4371 H 0 0 1.3314 0.2428 -2.1148 H 0 0 3.2893 -1.1610 -1.8651 H 0 0 0.9483 0.6999 0.5766 H 0 0 2.9331 -1.4454 0.8906 H 0 0 0.1884 -2.5663 -2.6218 H 0 0 1.1933 -1.6915 -3.7920 H 0 0 -2.8644 0.5452 -4.3195 H 0 0 -1.8315 -0.1254 -0.9705 H 0 0 0.5685 2.9134 1.5999 H 0 0 1.3370 3.2831 -2.0466 H 0 0 3.2729 0.8014 0.9772 H 0 0 1.4869 -3.0271 -0.6974 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 110 > 4.30137 > -11.06173 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3933 -1.1549 -0.0582 N 0 0 4.7364 -2.2108 -0.5941 C 0 0 4.6656 -0.1002 0.4108 C 0 0 3.4096 -2.3909 -0.7424 N 0 0 3.2691 -0.1882 0.3025 C 0 0 2.7329 -1.3337 -0.2675 C 0 0 2.2708 0.6832 0.6652 N 0 0 1.1520 0.0830 0.3198 C 0 0 1.3767 -1.1461 -0.2396 N 0 0 5.2898 1.0015 0.9648 N 0 0 -0.9721 3.6894 -0.1712 P 0 0 -2.0163 3.7639 1.0559 O 0 0 -2.4433 2.6951 2.1861 P 0 0 -2.8772 1.3738 1.3674 O 0 0 -3.2907 -0.1014 1.8774 P 0 0 -1.9637 -2.1915 -0.7255 C 0 0 3 0 0 0 -0.7868 -2.0335 0.0997 O 0 0 -1.4596 -2.4668 -2.1439 C 0 0 3 0 0 0 0.3820 -2.0723 -0.7381 C 0 0 3 0 0 0 -0.0885 -1.8254 -2.1673 C 0 0 3 0 0 0 -2.7826 -0.9064 -0.6126 C 0 0 -3.6080 -0.9632 0.5482 O 0 0 -1.9107 -0.7232 2.4432 O 0 0 -4.4080 -0.1109 2.8816 O 0 0 -1.0412 2.2815 2.8761 O 0 0 -3.4795 3.1972 3.1494 O 0 0 0.4811 3.5910 0.5267 O 0 0 -1.2602 2.6073 -1.1702 O 0 0 -0.9973 5.1873 -0.7780 O 0 0 -0.2252 -0.4358 -2.4365 O 0 0 -1.3223 -3.8775 -2.3043 O 0 0 5.3647 -3.0196 -0.9514 H 0 0 0.1604 0.4939 0.4450 H 0 0 6.2984 1.0268 1.0252 H 0 0 4.7480 1.7817 1.3112 H 0 0 -2.5280 -3.0406 -0.3233 H 0 0 -2.1454 -2.1006 -2.9138 H 0 0 0.7897 -3.0859 -0.6389 H 0 0 0.6040 -2.2573 -2.8967 H 0 0 -3.4628 -0.8069 -1.4638 H 0 0 -2.1449 -0.0200 -0.5740 H 0 0 -1.1307 -0.7752 1.8527 H 0 0 -0.3100 1.9558 2.3099 H 0 0 1.2672 3.4236 -0.0355 H 0 0 -0.8203 5.9439 -0.1794 H 0 0 -0.5841 -0.3471 -3.3359 H 0 0 -0.9575 -4.0348 -3.1919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 111 > 4.35309 > -11.01001 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1390 4.6033 1.8506 N 0 0 0.6504 3.9516 0.7692 C 0 0 1.9942 3.9417 2.6828 C 0 0 0.8868 2.6872 0.3706 N 0 0 2.3096 2.6149 2.3526 C 0 0 1.7299 2.0734 1.2161 C 0 0 3.1210 1.6914 2.9631 N 0 0 3.0337 0.6098 2.2169 C 0 0 2.1898 0.7806 1.1545 N 0 0 2.5184 4.5638 3.8000 N 0 0 -1.9582 1.5594 2.7828 P 0 0 -3.3530 1.0706 3.4269 O 0 0 -3.9845 -0.3830 3.7279 P 0 0 -3.9277 -1.1474 2.3078 O 0 0 -2.9337 -2.2429 1.6632 P 0 0 0.1214 -1.7992 0.1082 C 0 0 3 0 0 0 0.4036 -0.3905 0.2236 O 0 0 1.3948 -2.4167 -0.4541 C 0 0 3 0 0 0 1.8251 -0.1762 0.1278 C 0 0 3 0 0 0 2.4731 -1.5571 0.1750 C 0 0 3 0 0 0 -0.3060 -2.3189 1.4807 C 0 0 -1.4662 -1.6163 1.9123 O 0 0 -3.0043 -3.4756 2.7083 O 0 0 -3.2411 -2.6098 0.2409 O 0 0 -2.8510 -1.1131 4.6202 O 0 0 -5.3473 -0.3543 4.3562 O 0 0 -2.0615 3.1710 2.8478 O 0 0 -0.7261 0.9785 3.4107 O 0 0 -2.1363 1.2457 1.2071 O 0 0 3.6637 -1.6021 -0.5910 O 0 0 1.5473 -3.7910 -0.1625 O 0 0 -0.0242 4.5252 0.1429 H 0 0 3.5631 -0.3115 2.4142 H 0 0 3.1526 4.0720 4.4149 H 0 0 2.2646 5.5207 4.0042 H 0 0 -0.7090 -1.9111 -0.5965 H 0 0 1.4191 -2.3065 -1.5452 H 0 0 2.0299 0.3132 -0.8334 H 0 0 2.6993 -1.9127 1.1850 H 0 0 -0.5139 -3.3933 1.4568 H 0 0 0.4678 -2.1332 2.2320 H 0 0 -3.7809 -4.0740 2.6817 H 0 0 -2.7902 -0.8998 5.5755 H 0 0 -1.8835 3.6231 3.6997 H 0 0 -1.3683 1.3708 0.6098 H 0 0 4.2861 -0.9663 -0.1989 H 0 0 1.7010 -3.8905 0.7919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 112 > 4.38263 > -10.98047 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0824 -0.2161 -0.0852 N 0 0 5.2811 -0.3319 1.0003 C 0 0 5.5271 -0.3444 -1.3249 C 0 0 3.9552 -0.5648 1.0484 N 0 0 4.1467 -0.5918 -1.3857 C 0 0 3.4505 -0.6836 -0.1895 C 0 0 3.2993 -0.7735 -2.4522 N 0 0 2.1126 -0.9681 -1.9178 C 0 0 2.1500 -0.9172 -0.5500 N 0 0 6.3021 -0.2318 -2.4639 N 0 0 -0.4494 2.7299 1.7212 P 0 0 -1.9004 2.4536 1.0712 O 0 0 -2.7414 3.2519 -0.0515 P 0 0 -4.0122 2.2850 -0.3199 O 0 0 -4.0588 0.6842 -0.5560 P 0 0 -1.2220 -1.3203 -0.1913 C 0 0 3 0 0 0 -0.1146 -0.4021 -0.1941 O 0 0 -0.5836 -2.6929 -0.3010 C 0 0 3 0 0 0 1.0318 -1.0790 0.3612 C 0 0 3 0 0 0 0.6323 -2.5370 0.5931 C 0 0 3 0 0 0 -2.1711 -0.9961 -1.3357 C 0 0 -2.6204 0.3457 -1.2055 O 0 0 -3.9777 0.0990 0.9496 O 0 0 -5.2459 0.2105 -1.3428 O 0 0 -3.3822 4.4953 0.7569 O 0 0 -1.9696 3.6210 -1.2841 O 0 0 -0.6732 4.0736 2.5898 O 0 0 0.6784 2.7811 0.7333 O 0 0 -0.3295 1.5710 2.8412 O 0 0 0.2522 -2.6970 1.9589 O 0 0 -1.4587 -3.7228 0.1051 O 0 0 5.7741 -0.2203 1.9599 H 0 0 1.2013 -1.1466 -2.4721 H 0 0 7.2935 -0.0519 -2.3802 H 0 0 5.8838 -0.3196 -3.3802 H 0 0 -1.7430 -1.2013 0.7654 H 0 0 -0.2646 -2.8849 -1.3325 H 0 0 1.2864 -0.5642 1.2948 H 0 0 1.4150 -3.2708 0.3776 H 0 0 -3.0235 -1.6831 -1.3569 H 0 0 -1.6501 -1.0606 -2.2963 H 0 0 -3.2597 0.4114 1.5404 H 0 0 -2.8151 5.2692 0.9606 H 0 0 0.0951 4.4788 3.0457 H 0 0 0.5193 1.4622 3.3203 H 0 0 1.0493 -2.5603 2.4990 H 0 0 -0.9540 -4.5540 0.0966 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 113 > 4.39168 > -10.97142 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9214 1.3332 -5.5684 N 0 0 -1.7852 0.1602 -4.9069 C 0 0 -1.4886 2.4779 -4.9660 C 0 0 -1.2643 -0.0617 -3.6854 N 0 0 -0.9247 2.3539 -3.6866 C 0 0 -0.8509 1.0856 -3.1268 C 0 0 -0.4014 3.2926 -2.8310 N 0 0 -0.0164 2.6119 -1.7735 C 0 0 -0.2704 1.2698 -1.9010 N 0 0 -1.6068 3.7009 -5.5996 N 0 0 -2.0446 -6.3840 -6.1363 P 0 0 -3.2416 -6.4340 -5.0556 O 0 0 -3.2061 -6.6132 -3.4516 P 0 0 -2.6496 -5.1964 -2.9144 O 0 0 -3.2225 -3.6907 -3.0202 P 0 0 -0.6216 -1.9350 -0.6326 C 0 0 3 0 0 0 -1.0997 -0.5815 -0.7107 O 0 0 0.6174 -1.9583 -1.5116 C 0 0 3 0 0 0 0.0444 0.2786 -0.8923 C 0 0 3 0 0 0 1.2506 -0.6246 -1.1677 C 0 0 3 0 0 0 -1.7239 -2.9085 -1.0260 C 0 0 -2.0304 -2.7831 -2.4087 O 0 0 -3.1485 -3.3632 -4.6015 O 0 0 -4.5698 -3.4684 -2.3977 O 0 0 -4.7679 -6.5885 -3.0350 O 0 0 -2.4450 -7.8092 -2.9600 O 0 0 -2.7848 -6.2450 -7.5652 O 0 0 -0.9953 -5.3430 -5.8758 O 0 0 -1.4811 -7.8996 -6.1562 O 0 0 2.0854 -0.1507 -2.2074 O 0 0 1.4798 -3.0301 -1.1799 O 0 0 -2.1443 -0.7172 -5.4333 H 0 0 0.4488 3.0332 -0.8925 H 0 0 -1.2882 4.5485 -5.1497 H 0 0 -2.0204 3.7486 -6.5208 H 0 0 -0.3559 -2.1298 0.4152 H 0 0 0.3926 -2.0116 -2.5819 H 0 0 0.1916 0.8135 0.0536 H 0 0 1.8654 -0.7112 -0.2632 H 0 0 -1.4072 -3.9377 -0.8300 H 0 0 -2.6328 -2.6995 -0.4524 H 0 0 -3.8412 -3.7266 -5.1930 H 0 0 -5.3036 -7.4010 -3.1563 H 0 0 -3.1067 -5.3628 -7.8484 H 0 0 -2.1057 -8.6352 -6.3321 H 0 0 2.7645 -0.8280 -2.3678 H 0 0 1.0010 -3.8570 -1.3595 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 114 > 4.42441 > -10.93869 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0603 4.4926 -2.3376 N 0 0 0.7253 3.2223 -2.0120 C 0 0 1.9115 5.1748 -1.5188 C 0 0 1.1220 2.4925 -0.9524 N 0 0 2.3850 4.5000 -0.3826 C 0 0 1.9567 3.1961 -0.1726 C 0 0 3.2367 4.8974 0.6191 N 0 0 3.3261 3.8594 1.4216 C 0 0 2.5682 2.8015 0.9868 N 0 0 2.2830 6.4746 -1.8083 N 0 0 -3.8463 -5.4482 1.7717 P 0 0 -4.3560 -4.3470 0.7063 O 0 0 -4.4436 -2.7385 0.8112 P 0 0 -2.9044 -2.2605 0.7224 O 0 0 -1.7865 -2.4089 -0.4331 P 0 0 1.0232 -0.2510 1.2734 C 0 0 3 0 0 0 1.0972 1.1148 1.7089 O 0 0 2.2212 -0.4514 0.3586 C 0 0 3 0 0 0 2.4784 1.5258 1.6710 C 0 0 3 0 0 0 3.2784 0.3697 1.0668 C 0 0 3 0 0 0 -0.3182 -0.5125 0.6056 C 0 0 -0.4295 -1.8896 0.2792 O 0 0 -1.5500 -4.0053 -0.5334 O 0 0 -2.1139 -1.7410 -1.7364 O 0 0 -5.0577 -2.3024 -0.6192 O 0 0 -5.1922 -2.2164 2.0021 O 0 0 -4.1122 -6.8484 1.0087 O 0 0 -2.4429 -5.2599 2.2664 O 0 0 -4.9885 -5.4266 2.9147 O 0 0 4.3011 0.7712 0.1764 O 0 0 2.5867 -1.8165 0.2775 O 0 0 0.0460 2.7271 -2.6974 H 0 0 3.9208 3.8141 2.3240 H 0 0 1.9186 6.9251 -2.6365 H 0 0 2.9140 6.9789 -1.2003 H 0 0 1.1126 -0.8997 2.1553 H 0 0 2.0393 -0.0807 -0.6560 H 0 0 2.7922 1.6942 2.7081 H 0 0 3.7435 -0.2271 1.8614 H 0 0 -1.1336 -0.2315 1.2813 H 0 0 -0.4288 0.0901 -0.3023 H 0 0 -2.2073 -4.5516 -1.0144 H 0 0 -6.0218 -2.4005 -0.7703 H 0 0 -3.8013 -7.6806 1.4244 H 0 0 -4.9872 -4.6971 3.5705 H 0 0 4.9303 1.3153 0.6802 H 0 0 3.4180 -1.8653 -0.2248 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 115 > 4.47083 > -10.89227 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9210 -3.5916 4.5721 N 0 0 0.7646 -2.9797 4.2230 C 0 0 3.0618 -3.2718 3.8949 C 0 0 0.5553 -2.0587 3.2625 N 0 0 2.9513 -2.3189 2.8704 C 0 0 1.6996 -1.7757 2.6211 C 0 0 3.8865 -1.7845 2.0175 N 0 0 3.2191 -0.9348 1.2658 C 0 0 1.8892 -0.8959 1.5881 N 0 0 4.2670 -3.8680 4.2147 N 0 0 2.9750 2.5431 -6.7911 P 0 0 4.4173 2.6435 -6.0750 O 0 0 4.9255 3.5579 -4.8460 P 0 0 4.2908 2.8790 -3.5281 O 0 0 4.4903 1.4275 -2.8503 P 0 0 1.1061 1.4050 -0.8098 C 0 0 3 0 0 0 1.1047 0.0142 -0.4401 O 0 0 1.5438 2.1372 0.4482 C 0 0 3 0 0 0 0.8582 -0.0728 0.9800 C 0 0 3 0 0 0 0.8156 1.3550 1.5250 C 0 0 3 0 0 0 1.9897 1.6199 -2.0310 C 0 0 3.3434 1.3200 -1.7166 O 0 0 4.0287 0.3880 -3.9997 O 0 0 5.8791 1.1789 -2.3352 O 0 0 6.5002 3.2075 -4.7405 O 0 0 4.6273 5.0215 -4.9968 O 0 0 3.1190 1.2554 -7.7576 O 0 0 2.5317 3.7921 -7.4957 O 0 0 1.9641 2.0325 -5.6396 O 0 0 -0.5443 1.7805 1.5986 O 0 0 1.1974 3.5050 0.4125 O 0 0 -0.1097 -3.2717 4.7944 H 0 0 3.6498 -0.3286 0.4818 H 0 0 4.3050 -4.5504 4.9593 H 0 0 5.1107 -3.6290 3.7116 H 0 0 0.0784 1.6788 -1.0821 H 0 0 2.6255 2.0501 0.6006 H 0 0 -0.0972 -0.5946 1.1063 H 0 0 1.2577 1.4838 2.5177 H 0 0 1.9243 2.6593 -2.3670 H 0 0 1.6654 0.9585 -2.8397 H 0 0 3.1545 0.5008 -4.4292 H 0 0 6.7723 2.2701 -4.6440 H 0 0 3.3950 0.3986 -7.3679 H 0 0 1.6164 2.6828 -4.9930 H 0 0 -0.9858 1.2260 2.2643 H 0 0 1.3878 3.8769 1.2904 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 116 > 4.47374 > -10.88936 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5159 2.2585 3.1271 N 0 0 0.3732 1.8678 1.8398 C 0 0 1.0317 1.3719 4.0260 C 0 0 0.6778 0.6809 1.2834 N 0 0 1.3814 0.1006 3.5438 C 0 0 1.1809 -0.1630 2.1957 C 0 0 1.9107 -0.9964 4.1782 N 0 0 2.0271 -1.9097 3.2390 C 0 0 1.5997 -1.4544 2.0172 N 0 0 1.1961 1.7236 5.3526 N 0 0 -3.3537 0.5587 -0.5156 P 0 0 -2.1077 1.0167 -1.4319 O 0 0 -2.0606 1.7014 -2.8921 P 0 0 -0.5031 1.6846 -3.3141 O 0 0 0.8195 2.1214 -2.4977 P 0 0 1.4094 -1.5957 -1.4248 C 0 0 3 0 0 0 2.2311 -1.4868 -0.2498 O 0 0 -0.0027 -1.7803 -0.8976 C 0 0 3 0 0 0 1.6016 -2.2478 0.8034 C 0 0 3 0 0 0 0.2367 -2.7045 0.2792 C 0 0 3 0 0 0 1.6050 -0.3895 -2.3321 C 0 0 1.2483 0.8096 -1.6555 O 0 0 1.9493 2.2593 -3.6472 O 0 0 0.6428 3.3597 -1.6667 O 0 0 -2.7200 0.5881 -3.8609 O 0 0 -2.7094 3.0529 -2.9650 O 0 0 -3.8920 -0.7827 -1.2402 O 0 0 -4.4051 1.6090 -0.3054 O 0 0 -2.6886 0.0010 0.8464 O 0 0 -0.7950 -2.6241 1.2428 O 0 0 -0.8664 -2.3500 -1.8627 O 0 0 -0.0447 2.6101 1.1687 H 0 0 2.4096 -2.9110 3.3835 H 0 0 0.9318 2.6494 5.6607 H 0 0 1.5775 1.0646 6.0176 H 0 0 1.7338 -2.4890 -1.9749 H 0 0 -0.4499 -0.8429 -0.5617 H 0 0 2.2375 -3.1218 0.9886 H 0 0 0.2963 -3.7473 -0.0562 H 0 0 1.0032 -0.4995 -3.2399 H 0 0 2.6591 -0.3027 -2.6143 H 0 0 2.0976 1.5142 -4.2673 H 0 0 -2.3444 -0.3180 -3.8652 H 0 0 -3.2630 -1.5185 -1.3990 H 0 0 -2.3960 0.6416 1.5289 H 0 0 -1.6331 -2.8223 0.7912 H 0 0 -0.4758 -3.1875 -2.1648 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 117 > 4.47881 > -10.88429 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.3627 -1.2512 -1.4100 N 0 0 5.7718 -0.0728 -1.1012 C 0 0 5.5966 -2.3802 -1.4417 C 0 0 4.4801 0.1690 -0.8052 N 0 0 4.2320 -2.2359 -1.1477 C 0 0 3.7638 -0.9651 -0.8493 C 0 0 3.2100 -3.1526 -1.0903 N 0 0 2.1440 -2.4553 -0.7589 C 0 0 2.4254 -1.1246 -0.6038 N 0 0 6.1550 -3.6064 -1.7484 N 0 0 -2.2414 3.9413 1.1168 P 0 0 -3.7648 3.4229 1.2435 O 0 0 -4.5890 2.2956 0.4360 P 0 0 -3.7944 0.9257 0.7523 O 0 0 -4.2261 -0.6146 0.5283 P 0 0 -0.7758 -0.3852 0.1636 C 0 0 3 0 0 0 0.2309 -0.3299 -0.8588 O 0 0 -0.0426 -0.6912 1.4600 C 0 0 3 0 0 0 1.5034 -0.0668 -0.2341 C 0 0 3 0 0 0 1.2408 0.0859 1.2635 C 0 0 3 0 0 0 -1.8367 -1.4096 -0.2069 C 0 0 -2.8611 -1.4478 0.7764 O 0 0 -5.0946 -0.9457 1.8516 O 0 0 -4.9265 -0.9039 -0.7670 O 0 0 -5.9523 2.1439 1.2912 O 0 0 -4.7916 2.5723 -1.0241 O 0 0 -2.2564 5.3340 1.9361 O 0 0 -1.2042 2.9548 1.5628 O 0 0 -2.1304 4.4126 -0.4247 O 0 0 2.2782 -0.4024 2.0909 O 0 0 -0.7695 -0.2312 2.5841 O 0 0 6.4287 0.7906 -1.0900 H 0 0 1.1527 -2.8634 -0.6200 H 0 0 5.5864 -4.4421 -1.7678 H 0 0 7.1429 -3.6685 -1.9533 H 0 0 -1.2430 0.6036 0.2228 H 0 0 0.1529 -1.7617 1.5863 H 0 0 1.8903 0.8661 -0.6572 H 0 0 1.0791 1.1403 1.5185 H 0 0 -2.2586 -1.1849 -1.1934 H 0 0 -1.3979 -2.4105 -0.2834 H 0 0 -6.0179 -0.6198 1.9048 H 0 0 -6.6674 2.8024 1.1613 H 0 0 -1.4083 5.8038 2.0847 H 0 0 -1.2555 4.6828 -0.7762 H 0 0 3.0801 0.1074 1.8846 H 0 0 -0.1978 -0.3339 3.3642 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 118 > 4.48712 > -10.87598 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1057 -1.5176 -2.6247 N 0 0 -4.8878 -0.2624 -2.1655 C 0 0 -4.2449 -2.5093 -2.2539 C 0 0 -3.9036 0.1808 -1.3596 N 0 0 -3.1811 -2.1512 -1.4117 C 0 0 -3.0808 -0.8240 -1.0214 C 0 0 -2.1621 -2.8930 -0.8648 N 0 0 -1.4562 -2.0363 -0.1576 C 0 0 -1.9684 -0.7684 -0.2237 N 0 0 -4.4253 -3.8064 -2.6962 N 0 0 3.0642 0.4555 -2.3569 P 0 0 3.0433 1.7640 -1.4158 O 0 0 4.2031 2.5706 -0.6371 P 0 0 4.6799 1.5812 0.5485 O 0 0 3.8711 1.0646 1.8494 P 0 0 0.4126 0.4945 1.8360 C 0 0 3 0 0 0 -0.0124 0.3421 0.4686 O 0 0 -0.7797 0.0612 2.6694 C 0 0 3 0 0 0 -1.4514 0.4251 0.4233 C 0 0 3 0 0 0 -1.9406 0.6041 1.8591 C 0 0 3 0 0 0 1.6584 -0.3440 2.0778 C 0 0 2.6966 0.1427 1.2383 O 0 0 4.8842 -0.0013 2.5211 O 0 0 3.4180 2.1606 2.7700 O 0 0 5.4488 2.5573 -1.6671 O 0 0 3.8002 3.9399 -0.1718 O 0 0 3.7364 -0.6910 -1.4371 O 0 0 3.7367 0.6435 -3.6857 O 0 0 1.5188 -0.0060 -2.4529 O 0 0 -2.1040 1.9973 2.1197 O 0 0 -0.7222 0.5716 3.9841 O 0 0 -5.6028 0.4852 -2.4917 H 0 0 -0.5727 -2.2822 0.4150 H 0 0 -5.2053 -4.0246 -3.3012 H 0 0 -3.7873 -4.5397 -2.4183 H 0 0 0.6494 1.5549 1.9899 H 0 0 -0.8378 -1.0330 2.7164 H 0 0 -1.7034 1.2799 -0.2145 H 0 0 -2.8891 0.1093 2.0892 H 0 0 1.4876 -1.3886 1.7994 H 0 0 1.9698 -0.3099 3.1269 H 0 0 5.2343 -0.7332 1.9699 H 0 0 5.7755 1.6970 -2.0065 H 0 0 3.3374 -0.8917 -0.5639 H 0 0 0.9225 0.4592 -3.0774 H 0 0 -2.8272 2.3156 1.5526 H 0 0 -1.5680 0.3621 4.4154 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 119 > 4.54662 > -10.81648 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2962 5.7772 0.8456 N 0 0 -0.1035 5.0132 1.9462 C 0 0 -0.1249 5.2098 -0.3836 C 0 0 0.2460 3.7148 2.0191 N 0 0 0.2473 3.8569 -0.4180 C 0 0 0.4052 3.1968 0.7914 C 0 0 0.4983 3.0061 -1.4672 N 0 0 0.7967 1.8522 -0.9093 C 0 0 0.7496 1.9136 0.4578 N 0 0 -0.3178 5.9484 -1.5359 N 0 0 -3.3376 -1.2580 0.9560 P 0 0 -3.3476 -1.6647 -0.6045 O 0 0 -3.6948 -3.0379 -1.3774 P 0 0 -2.5193 -4.0521 -0.9247 O 0 0 -0.9282 -3.9861 -1.2004 P 0 0 1.2379 -1.4146 0.7832 C 0 0 3 0 0 0 0.2945 -0.3359 0.8991 O 0 0 2.6041 -0.7605 0.6832 C 0 0 3 0 0 0 0.9827 0.8288 1.3916 C 0 0 3 0 0 0 2.4396 0.4229 1.6120 C 0 0 3 0 0 0 0.8958 -2.2688 -0.4264 C 0 0 -0.4134 -2.7901 -0.2475 O 0 0 -0.3653 -5.3173 -0.4757 O 0 0 -0.5558 -3.8604 -2.6495 O 0 0 -4.9925 -3.6062 -0.5995 O 0 0 -3.8602 -2.9055 -2.8627 O 0 0 -2.8305 0.2767 0.9429 O 0 0 -2.5432 -2.1730 1.8413 O 0 0 -4.8981 -1.1312 1.3550 O 0 0 3.3751 1.4443 1.3296 O 0 0 3.6225 -1.6406 1.1189 O 0 0 -0.2513 5.5160 2.8955 H 0 0 1.0474 0.9482 -1.4464 H 0 0 -0.5980 6.9171 -1.4664 H 0 0 -0.1970 5.5250 -2.4461 H 0 0 1.1472 -2.0213 1.6933 H 0 0 2.8378 -0.4358 -0.3366 H 0 0 0.5160 1.1060 2.3430 H 0 0 2.5932 0.1022 2.6502 H 0 0 0.8916 -1.6714 -1.3434 H 0 0 1.6079 -3.0929 -0.5348 H 0 0 -0.5822 -5.4693 0.4684 H 0 0 -5.8711 -3.2185 -0.7992 H 0 0 -3.3098 0.9302 0.3904 H 0 0 -5.1357 -0.9842 2.2951 H 0 0 3.1854 2.1884 1.9264 H 0 0 4.4535 -1.1361 1.1395 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 120 > 4.55434 > -10.80876 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3086 -1.9761 3.9620 N 0 0 -2.1768 -1.7059 2.6425 C 0 0 -1.1979 -1.9329 4.7523 C 0 0 -1.0640 -1.3836 1.9570 N 0 0 0.0187 -1.6101 4.1308 C 0 0 0.0054 -1.3528 2.7666 C 0 0 1.2913 -1.4913 4.6347 N 0 0 2.0370 -1.1665 3.6011 C 0 0 1.3043 -1.0636 2.4456 N 0 0 -1.2817 -2.1970 6.1063 N 0 0 -1.0208 4.7371 -2.3091 P 0 0 -0.8032 4.0789 -3.7661 O 0 0 -0.4117 2.5792 -4.2148 P 0 0 -1.6319 1.6629 -3.6915 O 0 0 -1.8532 0.0648 -3.7392 P 0 0 0.7771 -0.4316 -0.8883 C 0 0 3 0 0 0 0.9324 0.1142 0.4313 O 0 0 1.0535 -1.9195 -0.7306 C 0 0 3 0 0 0 1.8675 -0.7137 1.1528 C 0 0 3 0 0 0 2.1923 -1.9202 0.2716 C 0 0 3 0 0 0 -0.6089 -0.1069 -1.4237 C 0 0 -0.7202 -0.5551 -2.7661 O 0 0 -3.2405 -0.1494 -2.9356 O 0 0 -1.8562 -0.5117 -5.1259 O 0 0 -0.6151 2.6013 -5.8183 O 0 0 0.9491 2.1299 -3.7680 O 0 0 -2.2551 3.9015 -1.6823 O 0 0 -1.2326 6.2233 -2.3177 O 0 0 0.2440 4.2475 -1.4312 O 0 0 3.4276 -1.6778 -0.4010 O 0 0 1.3791 -2.5587 -1.9469 O 0 0 -3.0911 -1.7557 2.0611 H 0 0 3.1044 -0.9935 3.6271 H 0 0 -2.1768 -2.4248 6.5170 H 0 0 -0.4572 -2.1657 6.6907 H 0 0 1.5272 0.0272 -1.5461 H 0 0 0.1844 -2.4266 -0.2970 H 0 0 2.7538 -0.0975 1.3466 H 0 0 2.2871 -2.8706 0.8056 H 0 0 -0.7798 0.9733 -1.3671 H 0 0 -1.3868 -0.5859 -0.8201 H 0 0 -3.3361 0.2280 -2.0355 H 0 0 -1.4805 2.8861 -6.1815 H 0 0 -2.1906 2.9241 -1.6347 H 0 0 1.1025 4.7097 -1.5379 H 0 0 4.1257 -1.6508 0.2755 H 0 0 2.1795 -2.1354 -2.3015 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 121 > 4.56267 > -10.80043 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5056 -4.2862 0.6946 N 0 0 -2.0472 -3.1702 0.1514 C 0 0 -0.3226 -4.1804 1.3664 C 0 0 -1.5751 -1.9091 0.1721 N 0 0 0.2558 -2.9040 1.4456 C 0 0 -0.4117 -1.8504 0.8389 C 0 0 1.4146 -2.4632 2.0377 N 0 0 1.4508 -1.1691 1.7989 C 0 0 0.3683 -0.7488 1.0739 N 0 0 0.2683 -5.2905 1.9399 N 0 0 -1.7303 4.2474 5.0230 P 0 0 -0.1620 3.8858 4.9190 O 0 0 1.1161 4.3650 5.7785 P 0 0 2.3909 3.7369 5.0140 O 0 0 2.7060 2.2226 4.5519 P 0 0 1.1675 2.6666 0.9304 C 0 0 3 0 0 0 1.3010 1.3183 0.4262 O 0 0 -0.2883 2.8277 1.3576 C 0 0 3 0 0 0 0.0700 0.6054 0.6423 C 0 0 3 0 0 0 -0.7192 1.4076 1.6663 C 0 0 3 0 0 0 2.1881 2.8735 2.0490 C 0 0 1.9135 2.0274 3.1570 O 0 0 4.2687 2.2703 4.1374 O 0 0 2.3849 1.1886 5.5925 O 0 0 1.2308 5.9441 5.4531 O 0 0 1.0458 4.0352 7.2411 O 0 0 -2.0785 4.0447 6.5889 O 0 0 -2.6188 3.4689 4.0969 O 0 0 -1.8083 5.8492 4.8274 O 0 0 -2.1164 1.2351 1.5359 O 0 0 -1.0376 3.3536 0.2606 O 0 0 -2.9873 -3.3137 -0.3701 H 0 0 2.2335 -0.4993 2.1268 H 0 0 -0.1802 -6.1931 1.8601 H 0 0 1.1438 -5.2089 2.4388 H 0 0 1.4159 3.3418 0.1038 H 0 0 -0.4275 3.5166 2.1934 H 0 0 -0.4507 0.5341 -0.3200 H 0 0 -0.4336 1.1420 2.6903 H 0 0 2.1739 3.9175 2.3782 H 0 0 3.1893 2.6299 1.6794 H 0 0 4.5783 2.9550 3.5074 H 0 0 1.2869 6.2321 4.5172 H 0 0 -1.5533 4.5322 7.2587 H 0 0 -1.7699 6.2175 3.9192 H 0 0 -2.3102 0.2927 1.6752 H 0 0 -0.9041 2.7774 -0.5105 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 122 > 4.57173 > -10.79137 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1554 4.4072 -2.5690 N 0 0 0.3311 3.9159 -1.4048 C 0 0 -0.7447 3.5462 -3.4486 C 0 0 0.3225 2.6455 -0.9580 N 0 0 -0.8047 2.1940 -3.0766 C 0 0 -0.2662 1.8338 -1.8504 C 0 0 -1.3173 1.0930 -3.7193 N 0 0 -1.0950 0.0845 -2.9030 C 0 0 -0.4616 0.4802 -1.7557 N 0 0 -1.2556 4.0001 -4.6502 N 0 0 1.1326 1.7995 3.1303 P 0 0 -0.0395 1.0048 3.9065 O 0 0 -1.3824 0.2939 3.3619 P 0 0 -0.8441 -0.9808 2.5366 O 0 0 -0.0466 -2.3180 2.9495 P 0 0 -0.5263 -2.6614 -0.6744 C 0 0 3 0 0 0 -1.0740 -1.3513 -0.4154 O 0 0 0.8231 -2.4342 -1.3500 C 0 0 3 0 0 0 -0.0604 -0.3526 -0.6350 C 0 0 3 0 0 0 1.2601 -1.0953 -0.7985 C 0 0 3 0 0 0 -0.5261 -3.4626 0.6304 C 0 0 0.4372 -2.9605 1.5477 O 0 0 1.3309 -1.7641 3.5896 O 0 0 -0.8068 -3.2546 3.8436 O 0 0 -2.0287 -0.3615 4.6906 O 0 0 -2.3071 1.1879 2.5892 O 0 0 0.3696 3.0834 2.5112 O 0 0 1.9074 0.9903 2.1332 O 0 0 2.0115 2.4345 4.3284 O 0 0 2.1838 -0.4510 -1.6534 O 0 0 1.7577 -3.4591 -1.0753 O 0 0 0.7887 4.6447 -0.7446 H 0 0 -1.3712 -0.9430 -3.0953 H 0 0 -1.6929 3.3594 -5.2987 H 0 0 -1.1938 4.9822 -4.8817 H 0 0 -1.2086 -3.1621 -1.3711 H 0 0 0.7003 -2.3789 -2.4382 H 0 0 -0.0373 0.2946 0.2472 H 0 0 1.7508 -1.2319 0.1717 H 0 0 -0.2756 -4.5094 0.4316 H 0 0 -1.5207 -3.4337 1.0893 H 0 0 1.8895 -1.1585 3.0576 H 0 0 -2.5327 0.2133 5.3050 H 0 0 0.8617 3.6827 1.9107 H 0 0 2.6412 1.8579 4.8112 H 0 0 2.3835 0.4177 -1.2646 H 0 0 2.6098 -3.1867 -1.4563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 123 > 4.59273 > -10.77037 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9428 3.8682 -0.9050 N 0 0 1.8542 3.1184 -0.6146 C 0 0 4.1264 3.2362 -1.1522 C 0 0 1.7557 1.7790 -0.5256 N 0 0 4.1293 1.8338 -1.0895 C 0 0 2.9382 1.1955 -0.7748 C 0 0 5.1315 0.9146 -1.2892 N 0 0 4.5637 -0.2574 -1.1005 C 0 0 3.2371 -0.1412 -0.7781 N 0 0 5.2654 3.9602 -1.4497 N 0 0 -3.6829 1.0340 -1.1368 P 0 0 -4.0075 -0.0371 0.0224 O 0 0 -4.6565 0.1097 1.4927 P 0 0 -4.3021 -1.2811 2.2355 O 0 0 -2.8896 -1.9266 2.6840 P 0 0 0.2604 -1.0605 0.5145 C 0 0 3 0 0 0 1.6739 -1.0037 0.7501 O 0 0 0.0898 -1.9155 -0.7311 C 0 0 3 0 0 0 2.3470 -1.2538 -0.4988 C 0 0 3 0 0 0 1.2756 -1.4718 -1.5623 C 0 0 3 0 0 0 -0.4603 -1.6011 1.7392 C 0 0 -1.8538 -1.4289 1.5518 O 0 0 -2.4917 -1.0743 3.9999 O 0 0 -2.9302 -3.4116 2.9000 O 0 0 -3.7091 1.1989 2.2207 O 0 0 -6.1155 0.4623 1.4900 O 0 0 -4.9880 1.9829 -1.2183 O 0 0 -3.2989 0.4189 -2.4521 O 0 0 -2.5468 2.0003 -0.5154 O 0 0 1.6759 -2.4805 -2.4745 O 0 0 -1.1384 -1.6484 -1.3784 O 0 0 0.9405 3.6723 -0.4284 H 0 0 5.0603 -1.2146 -1.1820 H 0 0 5.2226 4.9697 -1.4809 H 0 0 6.1432 3.4917 -1.6288 H 0 0 -0.1007 -0.0423 0.3194 H 0 0 0.1441 -2.9874 -0.5057 H 0 0 2.9693 -2.1465 -0.3616 H 0 0 1.0483 -0.5670 -2.1377 H 0 0 -0.1433 -1.0549 2.6340 H 0 0 -0.2320 -2.6598 1.9011 H 0 0 -2.4775 -0.0953 3.9527 H 0 0 -2.7379 1.0632 2.2089 H 0 0 -5.2896 2.4457 -0.4077 H 0 0 -2.7306 2.4688 0.3264 H 0 0 0.9236 -2.6564 -3.0649 H 0 0 -1.1456 -2.1495 -2.2116 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 124 > 4.64623 > -10.71687 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1788 -0.4724 -3.4677 N 0 0 -2.3701 0.7012 -2.8206 C 0 0 -1.8839 -1.5839 -2.7340 C 0 0 -2.3059 0.9546 -1.4995 N 0 0 -1.7974 -1.4272 -1.3422 C 0 0 -2.0074 -0.1618 -0.8160 C 0 0 -1.5278 -2.3248 -0.3398 N 0 0 -1.5597 -1.6190 0.7711 C 0 0 -1.8175 -0.2952 0.5378 N 0 0 -1.6775 -2.8044 -3.3489 N 0 0 2.6961 -0.2943 -3.8123 P 0 0 3.0564 -0.0200 -2.2630 O 0 0 2.1831 -0.1996 -0.9175 P 0 0 3.1177 0.3808 0.2632 O 0 0 2.9563 0.3511 1.8703 P 0 0 -0.3824 2.4354 2.2195 C 0 0 3 0 0 0 -1.0283 1.8380 1.0756 O 0 0 -1.0377 1.8161 3.4473 C 0 0 3 0 0 0 -1.9115 0.7829 1.5068 C 0 0 3 0 0 0 -1.5037 0.4658 2.9418 C 0 0 3 0 0 0 1.1245 2.2079 2.0993 C 0 0 1.4404 0.8251 2.1669 O 0 0 2.9156 -1.2304 2.2094 O 0 0 4.0176 1.1073 2.6163 O 0 0 1.0304 0.9206 -1.0720 O 0 0 1.6779 -1.5939 -0.6878 O 0 0 2.1648 -1.8217 -3.8261 O 0 0 3.8169 -0.0285 -4.7748 O 0 0 1.3580 0.5658 -4.0952 O 0 0 -2.5740 -0.0435 3.7140 O 0 0 -2.1650 2.6239 3.7918 O 0 0 -2.6046 1.5507 -3.4528 H 0 0 -1.3970 -2.0263 1.7591 H 0 0 -1.7470 -2.8754 -4.3549 H 0 0 -1.4567 -3.6263 -2.8031 H 0 0 -0.5753 3.5132 2.1675 H 0 0 -0.3859 1.7636 4.3239 H 0 0 -2.9444 1.1505 1.4578 H 0 0 -0.6720 -0.2443 2.9893 H 0 0 1.6477 2.7237 2.9110 H 0 0 1.4866 2.5994 1.1431 H 0 0 2.2522 -1.7939 1.7572 H 0 0 1.2911 1.8512 -1.2390 H 0 0 1.4211 -2.0699 -3.2366 H 0 0 1.4400 1.5281 -4.2657 H 0 0 -2.8922 -0.8533 3.2806 H 0 0 -2.6460 2.1592 4.4979 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 125 > 4.64637 > -10.71673 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0846 0.9152 -3.8929 N 0 0 -1.9134 -0.3260 -3.3816 C 0 0 -1.2820 1.9234 -3.4455 C 0 0 -1.0305 -0.7379 -2.4530 N 0 0 -0.3226 1.5955 -2.4745 C 0 0 -0.2596 0.2789 -2.0387 C 0 0 0.6202 2.3632 -1.8351 N 0 0 1.2454 1.5334 -1.0288 C 0 0 0.7474 0.2575 -1.1113 N 0 0 -1.4184 3.2085 -3.9365 N 0 0 -4.6900 -5.6277 -5.6361 P 0 0 -3.5071 -5.2699 -4.6008 O 0 0 -1.9529 -4.9097 -4.8458 P 0 0 -1.3362 -4.8399 -3.3557 O 0 0 -1.4330 -5.8431 -2.0945 P 0 0 0.4390 -3.0501 -0.2746 C 0 0 3 0 0 0 0.1527 -1.6895 0.0881 O 0 0 1.3612 -2.9529 -1.4810 C 0 0 3 0 0 0 1.2555 -0.8663 -0.3428 C 0 0 3 0 0 0 2.2235 -1.7589 -1.1187 C 0 0 3 0 0 0 -0.8614 -3.7938 -0.5402 C 0 0 -0.5833 -5.1331 -0.9167 O 0 0 -2.9713 -5.7138 -1.6105 O 0 0 -1.0032 -7.2510 -2.3919 O 0 0 -1.3347 -6.2797 -5.4409 O 0 0 -1.7014 -3.6893 -5.6812 O 0 0 -6.0145 -5.7584 -4.7203 O 0 0 -4.4200 -6.8319 -6.4919 O 0 0 -4.9377 -4.2683 -6.4732 O 0 0 3.2737 -2.1669 -0.2424 O 0 0 2.1045 -4.1353 -1.6895 O 0 0 -2.5769 -1.0897 -3.7729 H 0 0 2.0606 1.7959 -0.3680 H 0 0 -2.1218 3.4036 -4.6357 H 0 0 -0.8220 3.9540 -3.6037 H 0 0 0.9609 -3.5352 0.5609 H 0 0 0.7848 -2.7373 -2.3875 H 0 0 1.7160 -0.4531 0.5626 H 0 0 2.6855 -1.2887 -1.9922 H 0 0 -1.4791 -3.8075 0.3643 H 0 0 -1.4489 -3.2815 -1.3094 H 0 0 -3.3376 -4.8264 -1.4106 H 0 0 -1.4915 -6.4999 -6.3838 H 0 0 -6.2660 -5.0086 -4.1403 H 0 0 -5.1366 -3.4406 -5.9861 H 0 0 3.7812 -1.3712 -0.0074 H 0 0 2.7445 -3.9558 -2.3992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 126 > 4.65468 > -10.70842 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0633 0.2715 -6.4563 N 0 0 2.6707 0.9224 -5.3361 C 0 0 2.4241 -0.8834 -6.8008 C 0 0 1.7004 0.5881 -4.4643 N 0 0 1.3929 -1.3200 -5.9546 C 0 0 1.1018 -0.5552 -4.8344 C 0 0 0.5615 -2.4098 -6.0224 N 0 0 -0.2230 -2.3079 -4.9705 C 0 0 0.0805 -1.2172 -4.1986 N 0 0 2.7848 -1.5806 -7.9384 N 0 0 1.1818 0.7391 6.2616 P 0 0 1.1402 0.0906 4.7840 O 0 0 1.8569 0.5249 3.4047 P 0 0 1.2804 -0.5405 2.3371 O 0 0 1.4214 -2.1473 2.2633 P 0 0 0.0302 -0.8630 -0.7237 C 0 0 3 0 0 0 0.3903 -0.3659 -2.0297 O 0 0 -1.4111 -1.3431 -0.8411 C 0 0 3 0 0 0 -0.6034 -0.7759 -2.9935 C 0 0 3 0 0 0 -1.4621 -1.8169 -2.2783 C 0 0 3 0 0 0 1.0272 -1.9562 -0.3466 C 0 0 0.6715 -2.5558 0.8897 O 0 0 2.9888 -2.3870 1.9431 O 0 0 0.9178 -2.8784 3.4739 O 0 0 1.1014 1.8941 2.9962 O 0 0 3.3531 0.6161 3.4589 O 0 0 0.3487 2.1136 6.0980 O 0 0 2.5584 0.8891 6.8379 O 0 0 0.1839 -0.2108 7.1065 O 0 0 -2.7795 -1.8820 -2.7869 O 0 0 -2.2844 -0.2257 -0.6756 O 0 0 3.2123 1.8349 -5.1119 H 0 0 -1.0207 -2.9973 -4.7306 H 0 0 3.5316 -1.2314 -8.5232 H 0 0 2.3074 -2.4340 -8.1947 H 0 0 0.1094 -0.0314 -0.0156 H 0 0 -1.7099 -2.1101 -0.1218 H 0 0 -1.1889 0.1062 -3.2828 H 0 0 -1.0172 -2.8161 -2.3450 H 0 0 2.0395 -1.5394 -0.3016 H 0 0 1.0600 -2.7418 -1.1089 H 0 0 3.6366 -2.3333 2.6774 H 0 0 1.3425 2.7255 3.4574 H 0 0 0.3051 2.7343 6.8561 H 0 0 0.1224 -0.0901 8.0780 H 0 0 -3.1917 -1.0101 -2.6625 H 0 0 -2.1963 0.0764 0.2447 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 127 > 4.65929 > -10.70381 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2391 1.0898 -3.3251 N 0 0 -2.0756 0.8309 -2.6835 C 0 0 -4.3822 1.1977 -2.5886 C 0 0 -1.8624 0.6555 -1.3660 N 0 0 -4.2660 1.0324 -1.1992 C 0 0 -3.0067 0.7715 -0.6766 C 0 0 -5.2055 1.0793 -0.1984 N 0 0 -4.5344 0.8515 0.9095 C 0 0 -3.1964 0.6601 0.6746 N 0 0 -5.5955 1.4582 -3.1981 N 0 0 5.5639 -1.5453 0.6358 P 0 0 4.9677 -1.6021 -0.8627 O 0 0 3.5176 -1.2078 -1.4507 P 0 0 3.3921 0.3822 -1.2070 O 0 0 2.1925 1.4124 -1.5324 P 0 0 0.1093 0.4428 1.6736 C 0 0 3 0 0 0 -1.0734 1.2420 1.5044 O 0 0 -0.2930 -0.9513 1.2266 C 0 0 3 0 0 0 -2.2162 0.3848 1.7060 C 0 0 3 0 0 0 -1.6954 -1.0531 1.7936 C 0 0 3 0 0 0 1.2776 1.0560 0.9147 C 0 0 1.0169 1.0527 -0.4830 O 0 0 2.7700 2.8375 -1.0308 O 0 0 1.7570 1.4070 -2.9697 O 0 0 3.7138 -1.3286 -3.0506 O 0 0 2.3801 -2.0203 -0.9047 O 0 0 5.4533 0.0164 1.0397 O 0 0 6.9434 -2.1182 0.7846 O 0 0 4.4440 -2.2506 1.5624 O 0 0 -2.4904 -1.9837 1.0841 O 0 0 0.5712 -1.9263 1.7803 O 0 0 -1.1992 0.7546 -3.3176 H 0 0 -4.9600 0.8126 1.9030 H 0 0 -5.6362 1.5683 -4.2021 H 0 0 -6.4430 1.5351 -2.6516 H 0 0 0.3609 0.4461 2.7429 H 0 0 -0.2972 -1.0677 0.1380 H 0 0 -2.6637 0.6744 2.6644 H 0 0 -1.6634 -1.3755 2.8418 H 0 0 2.1933 0.4925 1.1163 H 0 0 1.4189 2.0948 1.2287 H 0 0 3.1210 2.9210 -0.1190 H 0 0 4.4341 -0.8193 -3.4793 H 0 0 4.5834 0.4636 0.9687 H 0 0 4.4012 -3.2300 1.5928 H 0 0 -2.0336 -2.8415 1.1119 H 0 0 0.2180 -2.8001 1.5416 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 128 > 4.67472 > -10.68838 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7014 -2.8546 4.7590 N 0 0 -1.3599 -1.5511 4.6347 C 0 0 -1.7330 -3.6317 3.6387 C 0 0 -1.0325 -0.8690 3.5211 N 0 0 -1.4029 -3.0144 2.4217 C 0 0 -1.0717 -1.6659 2.4427 C 0 0 -1.3388 -3.5100 1.1421 N 0 0 -0.9748 -2.4877 0.3995 C 0 0 -0.7959 -1.3465 1.1407 N 0 0 -2.0754 -4.9690 3.7139 N 0 0 -4.6312 4.3242 6.3731 P 0 0 -3.2158 3.5524 6.3494 O 0 0 -2.8599 1.9878 6.1816 P 0 0 -1.2564 1.9098 6.3522 O 0 0 -0.0593 2.5348 5.4667 P 0 0 -0.0454 2.0078 1.5632 C 0 0 3 0 0 0 0.4232 0.6479 1.5255 O 0 0 -1.5371 1.8905 1.2942 C 0 0 3 0 0 0 -0.3949 -0.0695 0.5762 C 0 0 3 0 0 0 -1.5705 0.8371 0.2027 C 0 0 3 0 0 0 0.3340 2.6683 2.8812 C 0 0 -0.4137 2.1060 3.9503 O 0 0 -0.3537 4.1250 5.5076 O 0 0 1.3158 2.1475 5.9290 O 0 0 -3.4136 1.3241 7.5477 O 0 0 -3.3897 1.3589 4.9261 O 0 0 -4.2104 5.8853 6.3887 O 0 0 -5.5528 3.9245 7.4882 O 0 0 -5.2420 4.1202 4.8915 O 0 0 -1.3045 1.4405 -1.0625 O 0 0 -2.1261 3.1164 0.9171 O 0 0 -1.3489 -0.9814 5.5575 H 0 0 -0.8259 -2.5114 -0.6716 H 0 0 -2.3059 -5.3756 4.6101 H 0 0 -2.0985 -5.5437 2.8825 H 0 0 0.4595 2.5537 0.7553 H 0 0 -2.0680 1.5064 2.1719 H 0 0 0.2426 -0.2899 -0.2887 H 0 0 -2.5390 0.3324 0.1316 H 0 0 0.1219 3.7413 2.8387 H 0 0 1.3994 2.5209 3.0856 H 0 0 -1.2389 4.4488 5.2359 H 0 0 -3.1127 1.6889 8.4069 H 0 0 -3.6180 6.2214 5.6829 H 0 0 -5.6744 3.2680 4.6700 H 0 0 -1.2990 0.7299 -1.7265 H 0 0 -1.6827 3.4243 0.1084 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 129 > 4.67509 > -10.68801 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6445 2.6395 -2.3727 N 0 0 4.4163 2.3347 -2.8538 C 0 0 5.9834 2.2111 -1.1224 C 0 0 3.4280 1.6388 -2.2599 N 0 0 5.0202 1.4739 -0.4160 C 0 0 3.8022 1.2357 -1.0356 C 0 0 5.0404 0.9129 0.8379 N 0 0 3.8602 0.3478 0.9800 C 0 0 3.0731 0.5111 -0.1285 N 0 0 7.2245 2.5006 -0.5870 N 0 0 4.7894 -7.1377 2.7572 P 0 0 3.9660 -6.2297 1.7076 O 0 0 2.4954 -6.4084 1.0675 P 0 0 1.4990 -5.9470 2.2532 O 0 0 1.4181 -4.5804 3.1103 P 0 0 0.5454 -1.2369 1.2592 C 0 0 3 0 0 0 1.6065 -1.2766 0.2855 O 0 0 0.3584 0.2299 1.6086 C 0 0 3 0 0 0 1.7190 0.0237 -0.3270 C 0 0 3 0 0 0 0.6095 0.8882 0.2690 C 0 0 3 0 0 0 0.9158 -2.0965 2.4580 C 0 0 0.9771 -3.4549 2.0371 O 0 0 0.0936 -4.7892 4.0149 O 0 0 2.6593 -4.2631 3.8935 O 0 0 2.4019 -5.1940 0.0042 O 0 0 2.2050 -7.7649 0.4964 O 0 0 3.8607 -7.1535 4.0794 O 0 0 5.1639 -8.4958 2.2389 O 0 0 6.0453 -6.2166 3.1859 O 0 0 0.9639 2.2512 0.3899 O 0 0 -0.9531 0.4731 2.0819 O 0 0 4.2012 2.7011 -3.8514 H 0 0 3.5301 -0.1868 1.8596 H 0 0 7.4751 2.1761 0.3372 H 0 0 7.8861 3.0452 -1.1236 H 0 0 -0.3505 -1.6503 0.7780 H 0 0 1.0729 0.5758 2.3644 H 0 0 1.5745 -0.1056 -1.4054 H 0 0 -0.2904 0.8282 -0.3562 H 0 0 0.1681 -2.0063 3.2520 H 0 0 1.8974 -1.8142 2.8511 H 0 0 -0.7510 -5.0163 3.5709 H 0 0 2.8498 -5.2876 -0.8633 H 0 0 3.5813 -6.2988 4.4711 H 0 0 6.7588 -6.6110 3.7310 H 0 0 0.2388 2.7031 0.8535 H 0 0 -1.0496 1.4336 2.1976 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 130 > 4.73499 > -10.62811 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0917 3.8868 -5.0012 N 0 0 1.4324 2.5846 -5.1492 C 0 0 0.5543 4.2932 -3.8149 C 0 0 1.3197 1.5783 -4.2611 N 0 0 0.3936 3.3178 -2.8187 C 0 0 0.7907 2.0209 -3.1095 C 0 0 -0.1080 3.3934 -1.5425 N 0 0 -0.0188 2.1698 -1.0663 C 0 0 0.5179 1.2984 -1.9767 N 0 0 0.1866 5.6113 -3.6186 N 0 0 -2.5829 -0.6801 3.6228 P 0 0 -1.4257 -0.7292 4.7478 O 0 0 0.1183 -0.2579 4.7285 P 0 0 0.7194 -0.9408 3.3968 O 0 0 1.2197 -2.4437 3.0920 P 0 0 0.0278 -1.1385 0.1898 C 0 0 3 0 0 0 1.0900 -0.3728 -0.4238 O 0 0 -1.1307 -1.1314 -0.8039 C 0 0 3 0 0 0 0.7620 -0.1252 -1.8042 C 0 0 3 0 0 0 -0.4145 -1.0370 -2.1320 C 0 0 3 0 0 0 0.5763 -2.5219 0.5370 C 0 0 1.6048 -2.4143 1.5196 O 0 0 2.6665 -2.4986 3.8141 O 0 0 0.2803 -3.5379 3.5068 O 0 0 0.0293 1.3057 4.3258 O 0 0 0.8904 -0.5383 5.9838 O 0 0 -3.9093 -1.1269 4.4311 O 0 0 -2.6982 0.6170 2.8779 O 0 0 -2.2709 -1.9665 2.6963 O 0 0 -1.2590 -0.5510 -3.1549 O 0 0 -1.9468 -2.2826 -0.7193 O 0 0 1.8511 2.3179 -6.1136 H 0 0 -0.3287 1.8664 -0.0757 H 0 0 -0.2163 5.9078 -2.7398 H 0 0 0.3160 6.2833 -4.3628 H 0 0 -0.2613 -0.6139 1.1043 H 0 0 -1.7702 -0.2556 -0.6441 H 0 0 1.6393 -0.3763 -2.4104 H 0 0 -0.0608 -2.0314 -2.4314 H 0 0 -0.2079 -3.1867 0.9109 H 0 0 1.0315 -2.9913 -0.3415 H 0 0 2.7051 -2.6354 4.7847 H 0 0 -0.2196 1.9591 5.0137 H 0 0 -4.3635 -0.4671 4.9972 H 0 0 -2.8014 -2.1074 1.8834 H 0 0 -0.7221 -0.4685 -3.9615 H 0 0 -2.5854 -2.2414 -1.4517 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 131 > 4.7535 > -10.6096 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4431 5.0641 1.3743 N 0 0 1.7289 4.6814 1.1923 C 0 0 -0.5521 4.1851 1.0612 C 0 0 2.2012 3.5088 0.7275 N 0 0 -0.1645 2.9303 0.5662 C 0 0 1.1924 2.6737 0.4327 C 0 0 -0.9024 1.8445 0.1653 N 0 0 -0.0147 0.9457 -0.2025 C 0 0 1.2707 1.3957 -0.0579 N 0 0 -1.8804 4.5287 1.2295 N 0 0 -4.4305 -0.0032 2.0267 P 0 0 -3.5909 -1.1608 1.2791 O 0 0 -2.4205 -2.1390 1.8095 P 0 0 -1.9539 -2.9103 0.4696 O 0 0 -0.5967 -3.7064 0.1013 P 0 0 2.6685 -1.6596 -0.4958 C 0 0 3 0 0 0 2.4859 -0.5526 0.4066 O 0 0 2.2352 -1.1530 -1.8644 C 0 0 3 0 0 0 2.4926 0.6711 -0.3567 C 0 0 3 0 0 0 2.7168 0.2826 -1.8183 C 0 0 3 0 0 0 1.8928 -2.8703 0.0055 C 0 0 0.5164 -2.5377 0.1139 O 0 0 -0.2900 -4.5617 1.4389 O 0 0 -0.6729 -4.5098 -1.1637 O 0 0 -1.2017 -1.1232 2.1178 O 0 0 -2.8095 -3.0241 2.9564 O 0 0 -3.3316 1.1431 2.3262 O 0 0 -5.1939 -0.4723 3.2308 O 0 0 -5.3463 0.6449 0.8645 O 0 0 2.0353 1.1167 -2.7333 O 0 0 2.8394 -1.8846 -2.9159 O 0 0 2.4782 5.4196 1.4571 H 0 0 -0.2537 -0.0386 -0.5768 H 0 0 -2.1184 5.4427 1.5898 H 0 0 -2.6161 3.8760 0.9957 H 0 0 3.7368 -1.9116 -0.4988 H 0 0 1.1521 -1.1964 -2.0136 H 0 0 3.3327 1.2758 0.0018 H 0 0 3.7869 0.3321 -2.0557 H 0 0 2.2408 -3.1557 1.0032 H 0 0 2.0205 -3.7194 -0.6736 H 0 0 0.4508 -5.2045 1.4309 H 0 0 -0.3822 -1.4757 2.5255 H 0 0 -2.7926 1.4876 1.5826 H 0 0 -6.0353 1.2973 1.1127 H 0 0 2.1509 0.7334 -3.6195 H 0 0 3.8039 -1.8476 -2.7992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 132 > 4.79755 > -10.56555 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6550 0.0321 1.6086 N 0 0 2.3462 0.1745 1.2978 C 0 0 4.3340 -1.0376 1.1045 C 0 0 1.5721 -0.6173 0.5324 N 0 0 3.6153 -1.9251 0.2879 C 0 0 2.2734 -1.6557 0.0557 C 0 0 3.9995 -3.0707 -0.3650 N 0 0 2.9170 -3.4886 -0.9838 C 0 0 1.8415 -2.6666 -0.7599 N 0 0 5.6726 -1.2265 1.3926 N 0 0 -2.7192 5.2541 -0.0658 P 0 0 -2.7448 3.9068 0.8236 O 0 0 -1.9741 2.5018 0.6358 P 0 0 -2.5392 1.5685 1.8244 O 0 0 -1.9539 0.2283 2.5084 P 0 0 -1.5598 -2.0473 -0.6797 C 0 0 3 0 0 0 -0.4450 -2.8471 -0.2487 O 0 0 -0.9687 -1.0368 -1.6487 C 0 0 3 0 0 0 0.5213 -2.8778 -1.3184 C 0 0 3 0 0 0 0.0511 -1.8842 -2.3830 C 0 0 3 0 0 0 -2.2722 -1.4540 0.5279 C 0 0 -1.3789 -0.6327 1.2668 O 0 0 -0.6080 0.7485 3.2395 O 0 0 -2.9069 -0.4992 3.4108 O 0 0 -2.6531 1.8752 -0.6904 O 0 0 -0.4789 2.6166 0.5787 O 0 0 -3.7677 6.2174 0.7000 O 0 0 -1.3601 5.8521 -0.2774 O 0 0 -3.5109 4.8416 -1.4127 O 0 0 1.0963 -1.1050 -2.9322 O 0 0 -1.9417 -0.5392 -2.5491 O 0 0 1.8573 1.0441 1.7227 H 0 0 2.8518 -4.3720 -1.6046 H 0 0 6.1540 -0.5668 1.9885 H 0 0 6.1741 -2.0202 1.0180 H 0 0 -2.2647 -2.7089 -1.2001 H 0 0 -0.4879 -0.1870 -1.1537 H 0 0 0.5025 -3.8930 -1.7321 H 0 0 -0.4256 -2.4259 -3.2098 H 0 0 -2.6100 -2.2569 1.1916 H 0 0 -3.1393 -0.8630 0.2171 H 0 0 -0.6867 1.2163 4.0979 H 0 0 -3.6288 1.7775 -0.7203 H 0 0 -3.8555 7.1491 0.4065 H 0 0 -3.0447 4.3088 -2.0915 H 0 0 0.6901 -0.4474 -3.5223 H 0 0 -2.6088 -0.0631 -2.0264 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 133 > 4.7989 > -10.5642 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9595 5.9185 1.3762 N 0 0 2.5007 4.9675 2.1740 C 0 0 1.3199 5.5300 0.2352 C 0 0 2.5052 3.6309 2.0077 N 0 0 1.2695 4.1530 -0.0325 C 0 0 1.8663 3.2923 0.8769 C 0 0 0.7183 3.4466 -1.0739 N 0 0 0.9751 2.1839 -0.8057 C 0 0 1.6644 2.0355 0.3682 N 0 0 0.7518 6.4635 -0.6115 N 0 0 -5.6650 -2.1492 -0.8989 P 0 0 -4.4382 -1.7832 0.0834 O 0 0 -3.5686 -2.6822 1.1025 P 0 0 -2.6249 -3.5905 0.1585 O 0 0 -1.5772 -3.1924 -1.0048 P 0 0 1.6998 -1.3226 0.0649 C 0 0 3 0 0 0 1.0995 -0.2111 0.7574 O 0 0 2.9482 -0.7689 -0.6006 C 0 0 3 0 0 0 2.1096 0.7943 0.9775 C 0 0 3 0 0 0 3.4205 0.2249 0.4386 C 0 0 3 0 0 0 0.7044 -1.9126 -0.9219 C 0 0 -0.3763 -2.4788 -0.1888 O 0 0 -0.9446 -4.6173 -1.4344 O 0 0 -2.1508 -2.3884 -2.1346 O 0 0 -2.5447 -1.6178 1.7612 O 0 0 -4.3781 -3.4566 2.1016 O 0 0 -5.1495 -3.4468 -1.7126 O 0 0 -6.1202 -1.0095 -1.7631 O 0 0 -6.8093 -2.7423 0.0753 O 0 0 4.2816 1.2082 -0.0991 O 0 0 3.8986 -1.7929 -0.8258 O 0 0 2.9969 5.3332 3.0665 H 0 0 0.6851 1.3466 -1.4247 H 0 0 0.2751 6.1715 -1.4539 H 0 0 0.8129 7.4471 -0.3855 H 0 0 1.9520 -2.0767 0.8218 H 0 0 2.7314 -0.2764 -1.5556 H 0 0 2.1745 0.9669 2.0576 H 0 0 3.9612 -0.2946 1.2398 H 0 0 1.1709 -2.6962 -1.5271 H 0 0 0.3004 -1.1375 -1.5808 H 0 0 -1.4679 -5.2130 -2.0118 H 0 0 -1.9804 -1.0745 1.1709 H 0 0 -4.8405 -4.2303 -1.2098 H 0 0 -7.7033 -2.9103 -0.2914 H 0 0 5.0496 0.7498 -0.4800 H 0 0 4.7073 -1.3724 -1.1640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 134 > 4.81238 > -10.55072 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3160 3.2480 -5.0588 N 0 0 1.1290 2.6124 -4.9149 C 0 0 3.3879 2.8052 -4.3397 C 0 0 0.8278 1.5573 -4.1336 N 0 0 3.1786 1.7077 -3.4899 C 0 0 1.9070 1.1556 -3.4443 C 0 0 4.0273 1.0322 -2.6460 N 0 0 3.2890 0.0902 -2.0985 C 0 0 1.9961 0.1239 -2.5481 N 0 0 4.6205 3.4205 -4.4544 N 0 0 0.3513 2.8868 0.4786 P 0 0 0.0491 1.4006 1.0284 O 0 0 0.6609 0.5752 2.2733 P 0 0 -0.1241 -0.8334 2.1955 O 0 0 0.2854 -2.3399 2.6099 P 0 0 0.3038 -2.3329 -0.5703 C 0 0 3 0 0 0 1.0632 -1.1241 -0.7797 O 0 0 -0.0302 -2.9000 -1.9572 C 0 0 3 0 0 0 0.9110 -0.7463 -2.1537 C 0 0 3 0 0 0 0.7966 -2.0606 -2.9150 C 0 0 3 0 0 0 1.1336 -3.2833 0.2884 C 0 0 1.4538 -2.7211 1.5590 O 0 0 1.0860 -2.1333 4.0000 O 0 0 -0.8630 -3.3029 2.6888 O 0 0 2.1569 0.2121 1.7792 O 0 0 0.5851 1.2631 3.6041 O 0 0 -0.3411 2.9247 -0.9803 O 0 0 -0.0824 3.9870 1.4029 O 0 0 1.9325 2.8685 0.1478 O 0 0 2.0657 -2.6767 -3.1040 O 0 0 -1.4094 -2.6690 -2.2365 O 0 0 0.3123 3.0070 -5.5096 H 0 0 3.6374 -0.6357 -1.3766 H 0 0 4.7312 4.2063 -5.0807 H 0 0 5.4130 3.0904 -3.9203 H 0 0 -0.6093 -2.0450 -0.0389 H 0 0 0.1601 -3.9746 -2.0422 H 0 0 -0.0220 -0.1720 -2.2216 H 0 0 0.3349 -1.9223 -3.8973 H 0 0 2.0879 -3.5082 -0.1970 H 0 0 0.6048 -4.2282 0.4486 H 0 0 1.3569 -2.9247 4.5123 H 0 0 2.8483 0.9070 1.8129 H 0 0 -0.3850 3.7776 -1.4627 H 0 0 2.2855 2.1723 -0.4448 H 0 0 2.5120 -2.7339 -2.2430 H 0 0 -1.9260 -3.1857 -1.5946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 135 > 4.83401 > -10.52909 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8840 -2.8569 4.4946 N 0 0 -0.3718 -1.6153 4.3262 C 0 0 -1.3458 -3.5282 3.4005 C 0 0 -0.2409 -0.9063 3.1892 N 0 0 -1.2563 -2.8725 2.1624 C 0 0 -0.7056 -1.5985 2.1385 C 0 0 -1.6275 -3.2635 0.8986 N 0 0 -1.3124 -2.2496 0.1224 C 0 0 -0.7463 -1.2168 0.8247 N 0 0 -1.8767 -4.7990 3.5204 N 0 0 -2.0316 4.6476 6.9579 P 0 0 -2.3230 3.7994 5.6188 O 0 0 -2.1545 2.2369 5.2580 P 0 0 -0.5890 1.9205 5.4761 O 0 0 0.7419 2.3907 4.6956 P 0 0 1.1008 1.8190 0.8029 C 0 0 3 0 0 0 0.9887 0.3767 0.7529 O 0 0 -0.2461 2.3868 0.3523 C 0 0 3 0 0 0 -0.3066 0.0337 0.2359 C 0 0 3 0 0 0 -1.1989 1.2224 0.5473 C 0 0 3 0 0 0 1.5240 2.2287 2.2108 C 0 0 0.4858 1.9858 3.1510 O 0 0 0.6365 4.0046 4.6918 O 0 0 2.0150 1.8571 5.2871 O 0 0 -2.8625 1.4719 6.4939 O 0 0 -2.6887 1.8487 3.9108 O 0 0 -2.3512 6.1706 6.5183 O 0 0 -0.6652 4.4571 7.5492 O 0 0 -3.2481 4.2910 7.9588 O 0 0 -2.3246 1.3010 -0.3025 O 0 0 -0.1612 2.7448 -1.0284 O 0 0 -0.0196 -1.1281 5.2289 H 0 0 -1.4700 -2.2063 -0.9469 H 0 0 -1.9227 -5.2376 4.4302 H 0 0 -2.2177 -5.2947 2.7080 H 0 0 1.9017 2.0953 0.1072 H 0 0 -0.5514 3.2874 0.8927 H 0 0 -0.2101 -0.1322 -0.8443 H 0 0 -1.5444 1.1992 1.5853 H 0 0 1.7698 3.2955 2.2302 H 0 0 2.4044 1.6549 2.5188 H 0 0 -0.1736 4.4256 4.3334 H 0 0 -2.5414 1.6436 7.4043 H 0 0 -3.2290 6.3765 6.1319 H 0 0 -3.2027 3.4686 8.4911 H 0 0 -2.8587 0.5020 -0.1552 H 0 0 0.1133 1.9629 -1.5359 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 136 > 4.84274 > -10.52036 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8300 -3.7124 -1.3707 N 0 0 -1.8722 -3.2443 -0.5369 C 0 0 -3.7193 -2.8282 -1.9070 C 0 0 -1.6512 -1.9785 -0.1352 N 0 0 -3.5738 -1.4780 -1.5503 C 0 0 -2.5435 -1.1395 -0.6830 C 0 0 -4.2912 -0.3629 -1.9091 N 0 0 -3.7125 0.6331 -1.2746 C 0 0 -2.6454 0.2158 -0.5197 N 0 0 -4.7177 -3.2576 -2.7616 N 0 0 2.6113 0.5192 -2.6167 P 0 0 2.8635 1.7041 -1.5532 O 0 0 4.1678 2.1773 -0.7301 P 0 0 4.4290 1.0067 0.3529 O 0 0 3.5284 0.5453 1.6136 P 0 0 0.0210 0.6011 1.6212 C 0 0 3 0 0 0 -0.4591 0.6538 0.2646 O 0 0 -1.2157 0.3157 2.4526 C 0 0 3 0 0 0 -1.8292 1.1018 0.2929 C 0 0 3 0 0 0 -2.2616 1.1670 1.7583 C 0 0 3 0 0 0 1.0997 -0.4635 1.7483 C 0 0 2.2046 -0.0841 0.9385 O 0 0 4.3185 -0.7439 2.1862 O 0 0 3.2834 1.6270 2.6256 O 0 0 5.3810 1.9986 -1.7834 O 0 0 4.0609 3.5525 -0.1372 O 0 0 3.0222 -0.8284 -1.8245 O 0 0 3.3128 0.6906 -3.9327 O 0 0 1.0036 0.4039 -2.7299 O 0 0 -2.1648 2.5180 2.2069 O 0 0 -1.0296 0.6456 3.8121 O 0 0 -1.1926 -3.9905 -0.1398 H 0 0 -4.0189 1.6695 -1.3211 H 0 0 -4.7924 -4.2395 -2.9903 H 0 0 -5.3781 -2.6010 -3.1552 H 0 0 0.4490 1.5836 1.8587 H 0 0 -1.4905 -0.7431 2.3795 H 0 0 -1.8516 2.0877 -0.1870 H 0 0 -3.2830 0.8260 1.9538 H 0 0 0.7463 -1.4286 1.3732 H 0 0 1.4184 -0.5909 2.7880 H 0 0 4.5309 -1.4801 1.5740 H 0 0 5.5168 1.1236 -2.2054 H 0 0 2.5812 -1.0290 -0.9718 H 0 0 0.5198 1.0452 -3.2926 H 0 0 -2.8237 3.0351 1.7126 H 0 0 -1.8868 0.5393 4.2583 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 137 > 4.86173 > -10.50137 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3425 -1.1445 4.0473 N 0 0 -1.3841 -2.2156 3.2205 C 0 0 -0.3870 -0.1937 3.8386 C 0 0 -0.5911 -2.4994 2.1699 N 0 0 0.4947 -0.3972 2.7660 C 0 0 0.3297 -1.5389 1.9958 C 0 0 1.5474 0.3503 2.3004 N 0 0 2.0112 -0.3191 1.2668 C 0 0 1.2904 -1.4581 1.0197 N 0 0 -0.3034 0.9182 4.6555 N 0 0 -2.6304 4.2888 -1.2296 P 0 0 -2.5545 2.6903 -1.0359 O 0 0 -1.6717 1.7549 -0.0631 P 0 0 -0.1430 2.1583 -0.3744 O 0 0 0.8345 1.8839 -1.6276 P 0 0 2.0897 -1.8014 -2.2581 C 0 0 3 0 0 0 2.5675 -1.9622 -0.9086 O 0 0 0.8463 -2.6708 -2.3462 C 0 0 3 0 0 0 1.4920 -2.4174 -0.0617 C 0 0 3 0 0 0 0.2627 -2.5938 -0.9524 C 0 0 3 0 0 0 1.9262 -0.3093 -2.5596 C 0 0 0.9428 0.2745 -1.7164 O 0 0 -0.0601 2.2794 -2.9150 O 0 0 2.1465 2.6097 -1.5397 O 0 0 -1.9251 2.3717 1.4095 O 0 0 -1.9704 0.2887 -0.1728 O 0 0 -3.6811 4.4743 -2.4447 O 0 0 -1.3107 4.9668 -1.4562 O 0 0 -3.4510 4.8329 0.0509 O 0 0 -0.4506 -3.7800 -0.6336 O 0 0 -0.0689 -2.2589 -3.3422 O 0 0 -2.1617 -2.9410 3.4339 H 0 0 2.8545 -0.0131 0.6627 H 0 0 -0.9583 1.0288 5.4175 H 0 0 0.4052 1.6218 4.4979 H 0 0 2.8623 -2.1911 -2.9309 H 0 0 1.1339 -3.7041 -2.5751 H 0 0 1.8105 -3.3517 0.4149 H 0 0 -0.4466 -1.7666 -0.8638 H 0 0 1.6349 -0.1501 -3.6025 H 0 0 2.8800 0.1984 -2.3809 H 0 0 -0.9390 1.8591 -3.0289 H 0 0 -1.7161 3.3158 1.5718 H 0 0 -4.5725 4.0728 -2.3649 H 0 0 -2.9774 4.9708 0.8983 H 0 0 0.1654 -4.5301 -0.6895 H 0 0 -0.4203 -1.3870 -3.0947 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 138 > 4.90972 > -10.45338 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6142 3.2294 -3.6987 N 0 0 1.3226 2.7337 -2.4737 C 0 0 0.8733 2.8138 -4.7657 C 0 0 0.3668 1.8500 -2.1293 N 0 0 -0.1531 1.8905 -4.5118 C 0 0 -0.3408 1.4668 -3.2030 C 0 0 -1.0609 1.2914 -5.3506 N 0 0 -1.7879 0.5215 -4.5707 C 0 0 -1.3904 0.5891 -3.2590 N 0 0 1.1316 3.2914 -6.0370 N 0 0 4.1869 -3.1155 2.1456 P 0 0 3.8169 -2.1022 3.3466 O 0 0 2.7630 -0.8822 3.4181 P 0 0 1.3172 -1.5821 3.2670 O 0 0 -0.1756 -0.9785 3.3838 P 0 0 -1.3027 -0.3782 0.0298 C 0 0 3 0 0 0 -0.9923 -0.7065 -1.3339 O 0 0 -2.1261 0.8987 -0.0331 C 0 0 3 0 0 0 -2.0192 -0.1454 -2.1769 C 0 0 3 0 0 0 -2.9604 0.6535 -1.2731 C 0 0 3 0 0 0 -0.0203 -0.2615 0.8411 C 0 0 -0.3100 0.0952 2.1833 O 0 0 -1.1184 -2.2145 2.9380 O 0 0 -0.5044 -0.4256 4.7412 O 0 0 2.8116 -0.4401 4.9724 O 0 0 3.0290 0.2307 2.4467 O 0 0 4.8908 -2.1579 1.0494 O 0 0 3.0421 -3.9320 1.6235 O 0 0 5.4243 -3.9659 2.7430 O 0 0 -3.4165 1.8562 -1.8605 O 0 0 -2.9347 1.0429 1.1200 O 0 0 1.9432 3.0993 -1.6625 H 0 0 -2.6098 -0.1019 -4.8964 H 0 0 1.8764 3.9601 -6.1788 H 0 0 0.5790 2.9844 -6.8261 H 0 0 -1.9134 -1.1903 0.4453 H 0 0 -1.5048 1.7946 -0.1366 H 0 0 -2.5592 -0.9857 -2.6297 H 0 0 -3.8415 0.0489 -1.0243 H 0 0 0.5439 -1.1992 0.7957 H 0 0 0.6345 0.5073 0.4181 H 0 0 -0.9419 -2.6703 2.0880 H 0 0 2.6542 -1.1191 5.6624 H 0 0 5.1410 -2.5382 0.1806 H 0 0 5.2395 -4.6858 3.3833 H 0 0 -3.9414 2.3290 -1.1928 H 0 0 -3.5065 1.8164 0.9798 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 139 > 4.97225 > -10.39085 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9538 3.8107 -1.6124 N 0 0 0.9946 2.9021 -1.3174 C 0 0 3.2621 3.4539 -1.4625 C 0 0 1.1396 1.6386 -0.8755 N 0 0 3.5223 2.1526 -1.0052 C 0 0 2.4382 1.3283 -0.7383 C 0 0 4.7030 1.4942 -0.7580 N 0 0 4.3462 0.2945 -0.3527 C 0 0 2.9840 0.1447 -0.3197 N 0 0 4.2774 4.3453 -1.7542 N 0 0 -3.0826 2.1402 0.7856 P 0 0 -4.1328 1.0453 0.2371 O 0 0 -4.6879 -0.3393 0.8518 P 0 0 -3.3705 -1.2681 0.9700 O 0 0 -3.1799 -2.7447 1.5984 P 0 0 0.0814 -1.6904 0.4597 C 0 0 3 0 0 0 1.1016 -0.7386 0.8148 O 0 0 0.7770 -2.7809 -0.3527 C 0 0 3 0 0 0 2.3011 -1.0656 0.0836 C 0 0 3 0 0 0 1.8851 -2.0081 -1.0429 C 0 0 3 0 0 0 -0.5949 -2.2064 1.7225 C 0 0 -1.6239 -3.1197 1.3780 O 0 0 -3.3173 -2.5103 3.1930 O 0 0 -4.1334 -3.7692 1.0531 O 0 0 -5.0267 0.0307 2.3886 O 0 0 -5.8213 -0.9616 0.0904 O 0 0 -2.9156 3.1506 -0.4657 O 0 0 -3.4687 2.8054 2.0736 O 0 0 -1.6728 1.3537 0.8140 O 0 0 1.3770 -1.3017 -2.1710 O 0 0 -0.0867 -3.4219 -1.2676 O 0 0 -0.0269 3.2387 -1.4569 H 0 0 5.0239 -0.5004 -0.0721 H 0 0 4.0495 5.2736 -2.0835 H 0 0 5.2466 4.0785 -1.6449 H 0 0 -0.6673 -1.1795 -0.1583 H 0 0 1.2186 -3.5373 0.3081 H 0 0 2.9528 -1.5910 0.7936 H 0 0 2.7020 -2.6445 -1.3943 H 0 0 0.1261 -2.7233 2.3652 H 0 0 -0.9875 -1.3718 2.3126 H 0 0 -2.7530 -1.8400 3.6328 H 0 0 -5.8595 0.5091 2.5876 H 0 0 -2.3983 3.9747 -0.3424 H 0 0 -1.4798 0.7571 1.5674 H 0 0 0.6828 -0.6914 -1.8719 H 0 0 -0.8163 -3.8120 -0.7567 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 140 > 4.98984 > -10.37326 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.4832 -1.2895 0.0166 N 0 0 4.9364 -2.4568 -0.3981 C 0 0 4.6526 -0.2747 0.3947 C 0 0 3.6349 -2.7886 -0.4982 N 0 0 3.2721 -0.5181 0.3246 C 0 0 2.8548 -1.7650 -0.1170 C 0 0 2.1901 0.2763 0.6181 N 0 0 1.1377 -0.4694 0.3568 C 0 0 1.4856 -1.7167 -0.0864 N 0 0 5.1626 0.9366 0.8224 N 0 0 -1.6249 5.3552 0.1343 P 0 0 -2.2992 4.0145 0.7271 O 0 0 -1.7035 2.5301 0.9465 P 0 0 -2.9907 1.6918 1.4389 O 0 0 -3.2119 0.1361 1.8019 P 0 0 -1.7410 -2.7646 -0.3375 C 0 0 3 0 0 0 -0.5298 -2.8006 0.4394 O 0 0 -1.3538 -2.1026 -1.6503 C 0 0 3 0 0 0 0.5913 -2.7933 -0.4693 C 0 0 3 0 0 0 0.0147 -2.7079 -1.8838 C 0 0 3 0 0 0 -2.8463 -2.0749 0.4507 C 0 0 -2.6014 -0.6774 0.5460 O 0 0 -2.1443 -0.1349 2.9865 O 0 0 -4.6293 -0.2114 2.1566 O 0 0 -1.4635 1.9964 -0.5604 O 0 0 -0.5101 2.4459 1.8513 O 0 0 -0.5163 5.7513 1.2413 O 0 0 -1.0959 5.2169 -1.2635 O 0 0 -2.7607 6.4904 0.3109 O 0 0 0.7845 -1.9307 -2.7796 O 0 0 -2.2477 -2.4379 -2.6940 O 0 0 5.6427 -3.2265 -0.6896 H 0 0 0.1102 -0.1566 0.4701 H 0 0 6.1633 1.0745 0.8547 H 0 0 4.5447 1.6868 1.1006 H 0 0 -2.0464 -3.8059 -0.5058 H 0 0 -1.2832 -1.0114 -1.5874 H 0 0 1.1328 -3.7355 -0.3298 H 0 0 -0.0902 -3.7112 -2.3160 H 0 0 -3.8109 -2.2096 -0.0481 H 0 0 -2.9066 -2.4988 1.4590 H 0 0 -1.2005 0.0834 2.8327 H 0 0 -0.6756 2.3088 -1.0541 H 0 0 -0.7959 5.8550 2.1757 H 0 0 -2.6168 7.3730 -0.0922 H 0 0 1.6602 -2.3479 -2.8490 H 0 0 -3.1181 -2.0724 -2.4611 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 141 > 5.00005 > -10.36305 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6269 -0.5537 1.7030 N 0 0 4.1892 -1.8242 1.5374 C 0 0 4.0130 0.4466 1.0074 C 0 0 3.1918 -2.2760 0.7530 N 0 0 2.9572 0.0797 0.1587 C 0 0 2.6154 -1.2622 0.0878 C 0 0 2.1472 0.8246 -0.6589 N 0 0 1.3262 -0.0439 -1.2112 C 0 0 1.5598 -1.3246 -0.7915 N 0 0 4.4217 1.7598 1.1442 N 0 0 -1.1446 3.4692 -1.1630 P 0 0 -1.0144 3.1661 0.4157 O 0 0 -2.1170 2.6997 1.4997 P 0 0 -2.4189 1.1707 1.0862 O 0 0 -3.4033 0.0577 1.7189 P 0 0 -1.2248 -2.6500 -0.0493 C 0 0 3 0 0 0 0.1740 -2.9866 0.0559 O 0 0 -1.4351 -1.9985 -1.4158 C 0 0 3 0 0 0 0.8519 -2.5459 -1.1381 C 0 0 3 0 0 0 -0.2470 -2.5208 -2.1940 C 0 0 3 0 0 0 -1.5876 -1.7386 1.1150 C 0 0 -2.9403 -1.3214 1.0093 O 0 0 -2.8844 -0.0899 3.2438 O 0 0 -4.8635 0.3771 1.5856 O 0 0 -1.2524 2.5619 2.8587 O 0 0 -3.3192 3.5909 1.5997 O 0 0 0.3887 3.6650 -1.6367 O 0 0 -2.0468 4.6164 -1.5137 O 0 0 -1.5650 2.0597 -1.8298 O 0 0 0.0704 -1.7655 -3.3411 O 0 0 -2.6487 -2.4210 -2.0147 O 0 0 4.7132 -2.5775 2.1154 H 0 0 0.5496 0.2213 -1.9126 H 0 0 5.1863 1.9826 1.7667 H 0 0 3.9640 2.4994 0.6288 H 0 0 -1.8042 -3.5780 0.0257 H 0 0 -1.4458 -0.9050 -1.3741 H 0 0 1.6216 -3.2788 -1.4066 H 0 0 -0.4552 -3.5465 -2.5268 H 0 0 -0.9172 -0.8723 1.1431 H 0 0 -1.4538 -2.2698 2.0639 H 0 0 -3.4060 -0.6364 3.8692 H 0 0 -1.7180 2.3630 3.6987 H 0 0 1.0398 2.9585 -1.4393 H 0 0 -2.5014 1.7717 -1.7821 H 0 0 -0.7273 -1.7260 -3.8958 H 0 0 -3.3735 -2.1467 -1.4272 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 142 > 5.00262 > -10.36048 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.5436 -2.4589 -1.3600 N 0 0 -5.7101 -1.1669 -0.9903 C 0 0 -4.2924 -3.0006 -1.3049 C 0 0 -4.7854 -0.2897 -0.5548 N 0 0 -3.2534 -2.1662 -0.8642 C 0 0 -3.5716 -0.8614 -0.5182 C 0 0 -1.9099 -2.3956 -0.6925 N 0 0 -1.4214 -1.2571 -0.2474 C 0 0 -2.3864 -0.2944 -0.1270 N 0 0 -4.0738 -4.3166 -1.6671 N 0 0 3.9630 1.2124 -3.2548 P 0 0 5.0472 1.1410 -2.0629 O 0 0 5.1060 0.2563 -0.7146 P 0 0 3.6691 0.4769 -0.0187 O 0 0 3.0366 -0.0932 1.3505 P 0 0 -0.3195 1.9688 1.3575 C 0 0 3 0 0 0 -0.8711 1.5073 0.1103 O 0 0 -1.0921 1.2115 2.4247 C 0 0 3 0 0 0 -2.2277 1.0704 0.3492 C 0 0 3 0 0 0 -2.4938 1.2188 1.8470 C 0 0 3 0 0 0 1.1880 1.7566 1.3783 C 0 0 1.4886 0.3682 1.3162 O 0 0 2.9491 -1.6872 1.0928 O 0 0 3.7842 0.2910 2.5944 O 0 0 5.0419 -1.2670 -1.2521 O 0 0 6.2816 0.5535 0.1702 O 0 0 2.6530 1.8492 -2.5521 O 0 0 3.7099 -0.0873 -3.9617 O 0 0 4.4837 2.4040 -4.2131 O 0 0 -3.1119 2.4825 2.0830 O 0 0 -1.0000 1.8338 3.6880 O 0 0 -6.7252 -0.7900 -1.0534 H 0 0 -0.3841 -1.0840 0.0011 H 0 0 -4.8504 -4.8867 -1.9736 H 0 0 -3.1454 -4.7149 -1.6260 H 0 0 -0.5116 3.0473 1.4288 H 0 0 -0.7376 0.1779 2.5116 H 0 0 -2.8824 1.7039 -0.2602 H 0 0 -3.1366 0.4481 2.2832 H 0 0 1.6207 2.1725 2.2938 H 0 0 1.6462 2.2441 0.5116 H 0 0 2.4751 -2.0125 0.2981 H 0 0 4.3014 -1.5324 -1.8379 H 0 0 2.7380 2.7051 -2.0804 H 0 0 5.2074 2.2192 -4.8486 H 0 0 -3.9866 2.4609 1.6584 H 0 0 -1.6119 1.3714 4.2857 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 143 > 5.01441 > -10.34869 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8644 1.5564 -2.4158 N 0 0 0.6773 0.9502 -2.1835 C 0 0 3.0007 0.9728 -1.9381 C 0 0 0.4331 -0.1947 -1.5191 N 0 0 2.8537 -0.2295 -1.2286 C 0 0 1.5719 -0.7360 -1.0628 C 0 0 3.7796 -1.0500 -0.6321 N 0 0 3.0778 -2.0324 -0.1106 C 0 0 1.7329 -1.8868 -0.3392 N 0 0 4.2375 1.5520 -2.1510 N 0 0 -0.3549 3.5548 3.9171 P 0 0 -1.3632 2.7940 2.9147 O 0 0 -1.1153 2.0284 1.5162 P 0 0 -2.5891 1.5801 1.0355 O 0 0 -3.1193 0.9939 -0.3723 P 0 0 -1.5911 -2.5625 0.3137 C 0 0 3 0 0 0 -0.3293 -2.0497 0.7725 O 0 0 -1.3159 -3.0844 -1.0865 C 0 0 3 0 0 0 0.7189 -2.8071 0.1349 C 0 0 3 0 0 0 0.0543 -3.7079 -0.9101 C 0 0 3 0 0 0 -2.6635 -1.4851 0.4156 C 0 0 -2.4233 -0.4550 -0.5337 O 0 0 -4.6791 0.6737 -0.0866 O 0 0 -2.8946 1.9151 -1.5371 O 0 0 -0.7281 3.2194 0.4939 O 0 0 -0.1094 0.9174 1.5850 O 0 0 0.4176 4.6381 3.0008 O 0 0 -1.0238 4.1471 5.1245 O 0 0 0.7872 2.4680 4.2704 O 0 0 0.7476 -3.7821 -2.1406 O 0 0 -2.2860 -4.0410 -1.4709 O 0 0 -0.1925 1.4560 -2.5877 H 0 0 3.4851 -2.8692 0.4406 H 0 0 4.3014 2.4187 -2.6673 H 0 0 5.0787 1.1174 -1.7966 H 0 0 -1.8729 -3.3850 0.9845 H 0 0 -1.2924 -2.2942 -1.8436 H 0 0 1.1818 -3.4262 0.9128 H 0 0 -0.0464 -4.7297 -0.5231 H 0 0 -3.6490 -1.9143 0.2101 H 0 0 -2.6646 -1.0522 1.4212 H 0 0 -4.9212 0.1166 0.6833 H 0 0 -1.3398 3.9803 0.4000 H 0 0 0.8937 4.3299 2.2006 H 0 0 1.2809 2.0426 3.5373 H 0 0 1.6266 -4.1558 -1.9582 H 0 0 -1.9962 -4.4248 -2.3161 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 144 > 5.01503 > -10.34807 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 -3.0285 -2.2345 N 0 0 -0.4650 -2.1426 -1.7117 C 0 0 -2.6629 -2.9125 -1.9063 C 0 0 -0.7030 -1.1156 -0.8748 N 0 0 -3.0178 -1.8660 -1.0399 C 0 0 -2.0093 -1.0306 -0.5773 C 0 0 -4.2358 -1.4843 -0.5328 N 0 0 -3.9776 -0.4367 0.2186 C 0 0 -2.6414 -0.1210 0.2278 N 0 0 -3.5997 -3.7924 -2.4158 N 0 0 2.0080 1.7205 -2.3541 P 0 0 2.4089 0.2282 -1.8961 O 0 0 3.8251 -0.4607 -1.5468 P 0 0 4.2801 0.1918 -0.1455 O 0 0 3.5980 0.3244 1.3091 P 0 0 0.0158 1.6688 1.7677 C 0 0 3 0 0 0 -0.7090 1.2111 0.6050 O 0 0 -1.0070 1.8109 2.8940 C 0 0 3 0 0 0 -2.0837 0.9986 0.9618 C 0 0 3 0 0 0 -2.1178 0.8672 2.4812 C 0 0 3 0 0 0 1.1085 0.6489 2.0772 C 0 0 2.0462 0.6535 1.0072 O 0 0 3.5837 -1.1883 1.8789 O 0 0 4.2804 1.3106 2.2130 O 0 0 3.4101 -1.9769 -1.1725 O 0 0 4.8463 -0.3584 -2.6425 O 0 0 2.7427 2.6784 -1.2786 O 0 0 0.5317 1.9609 -2.4788 O 0 0 2.8414 1.9778 -3.7137 O 0 0 -1.7897 -0.4570 2.8841 O 0 0 -1.4981 3.1492 2.8883 O 0 0 0.5687 -2.2793 -2.0097 H 0 0 -4.7097 0.1292 0.7788 H 0 0 -3.3030 -4.5315 -3.0379 H 0 0 -4.5773 -3.7027 -2.1745 H 0 0 0.4699 2.6301 1.5003 H 0 0 -0.5802 1.6055 3.8804 H 0 0 -2.6315 1.8921 0.6367 H 0 0 -3.1014 1.1236 2.8869 H 0 0 0.7115 -0.3671 2.1498 H 0 0 1.6156 0.9041 3.0137 H 0 0 3.1443 -1.8969 1.3652 H 0 0 2.6677 -2.1245 -0.5503 H 0 0 3.7095 2.5848 -1.1422 H 0 0 2.5074 1.5931 -4.5519 H 0 0 -1.7632 -0.4654 3.8562 H 0 0 -2.1825 3.2089 3.5764 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 145 > 5.02085 > -10.34225 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.7386 -1.3945 -4.3197 N 0 0 5.7273 -0.5431 -4.6133 C 0 0 6.6679 -2.1233 -3.1683 C 0 0 4.6072 -0.2908 -3.9091 N 0 0 5.5365 -1.9339 -2.3599 C 0 0 4.5793 -1.0251 -2.7861 C 0 0 5.1641 -2.5021 -1.1655 N 0 0 4.0039 -1.9540 -0.8724 C 0 0 3.6093 -1.0474 -1.8194 N 0 0 7.6739 -3.0071 -2.8261 N 0 0 -7.1116 -1.5730 0.7316 P 0 0 -5.6500 -1.5902 1.4135 O 0 0 -4.2479 -0.9173 0.9788 P 0 0 -3.2144 -1.4695 2.0897 O 0 0 -1.6274 -1.2411 2.2819 P 0 0 0.5948 -0.1600 -0.3136 C 0 0 3 0 0 0 2.0135 0.0557 -0.4776 O 0 0 0.0321 -0.3723 -1.7166 C 0 0 3 0 0 0 2.3831 -0.2705 -1.8308 C 0 0 3 0 0 0 1.2018 -1.0164 -2.4322 C 0 0 3 0 0 0 0.3957 -1.3554 0.6138 C 0 0 -0.9901 -1.5691 0.8338 O 0 0 -1.4945 0.3653 2.4172 O 0 0 -1.0316 -2.0102 3.4256 O 0 0 -3.8389 -1.7341 -0.3550 O 0 0 -4.2848 0.5741 0.8220 O 0 0 -6.8555 -2.1342 -0.7630 O 0 0 -8.1675 -2.3217 1.4918 O 0 0 -7.4460 -0.0109 0.4915 O 0 0 1.1429 -0.8656 -3.8363 O 0 0 -0.2414 0.9011 -2.3013 O 0 0 5.8358 0.0091 -5.5406 H 0 0 3.4134 -2.1784 0.0051 H 0 0 7.6194 -3.5455 -1.9722 H 0 0 8.4732 -3.1151 -3.4354 H 0 0 0.1708 0.7390 0.1472 H 0 0 -0.8839 -0.9666 -1.7659 H 0 0 2.5920 0.6692 -2.3561 H 0 0 1.2486 -2.0868 -2.1980 H 0 0 0.8194 -2.2696 0.1860 H 0 0 0.9184 -1.1897 1.5631 H 0 0 -1.8790 0.9330 1.7159 H 0 0 -3.0438 -1.4541 -0.8561 H 0 0 -6.1856 -1.6919 -1.3267 H 0 0 -7.7755 0.5245 1.2443 H 0 0 0.3058 -1.2587 -4.1366 H 0 0 -0.9672 1.3033 -1.7941 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 146 > 5.02996 > -10.33314 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7401 -4.2133 2.4635 N 0 0 -2.3401 -3.3876 1.5735 C 0 0 -0.6233 -3.7760 3.1139 C 0 0 -1.9868 -2.1390 1.2123 N 0 0 -0.1706 -2.4834 2.8082 C 0 0 -0.8848 -1.7499 1.8724 C 0 0 0.8967 -1.7571 3.2775 N 0 0 0.8329 -0.6057 2.6431 C 0 0 -0.2253 -0.5527 1.7761 N 0 0 0.0236 -4.5818 4.0321 N 0 0 5.1407 4.1684 6.5910 P 0 0 3.6442 3.8715 6.0680 O 0 0 2.6543 4.7423 5.1370 P 0 0 3.3825 4.7860 3.6989 O 0 0 2.9400 5.3865 2.2681 P 0 0 0.4050 2.6633 0.9945 C 0 0 3 0 0 0 0.5655 1.3045 0.5530 O 0 0 -0.6360 2.6070 2.1036 C 0 0 3 0 0 0 -0.6137 0.5566 0.9198 C 0 0 3 0 0 0 -1.5753 1.5316 1.5948 C 0 0 3 0 0 0 1.7524 3.2198 1.4297 C 0 0 1.6108 4.5688 1.8456 O 0 0 2.3712 6.8563 2.6317 O 0 0 4.0310 5.3938 1.2360 O 0 0 1.3980 3.7516 4.9108 O 0 0 2.2919 6.0849 5.7022 O 0 0 4.9567 5.4240 7.5929 O 0 0 6.1583 4.3887 5.5098 O 0 0 5.4791 2.9439 7.5889 O 0 0 -2.4481 2.0774 0.6069 O 0 0 -1.2755 3.8445 2.3327 O 0 0 -3.2235 -3.7874 1.0872 H 0 0 1.5234 0.2154 2.7773 H 0 0 -0.3328 -5.5084 4.2231 H 0 0 0.8505 -4.2538 4.5127 H 0 0 0.0304 3.2605 0.1529 H 0 0 -0.1787 2.2750 3.0421 H 0 0 -1.0243 0.1292 -0.0020 H 0 0 -2.1959 1.0987 2.3853 H 0 0 2.4610 3.1676 0.5954 H 0 0 2.1770 2.6264 2.2465 H 0 0 1.6583 6.9372 3.3003 H 0 0 1.5662 2.8433 4.5818 H 0 0 4.3151 5.3509 8.3311 H 0 0 5.7497 2.0821 7.2066 H 0 0 -3.0009 1.3495 0.2746 H 0 0 -1.7228 4.1067 1.5101 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 147 > 5.06139 > -10.30171 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6761 3.0266 2.7600 N 0 0 1.6593 2.8069 1.8557 C 0 0 -0.1269 1.9842 3.1195 C 0 0 1.9806 1.6625 1.2227 N 0 0 0.1261 0.7436 2.5142 C 0 0 1.1623 0.6663 1.5964 C 0 0 -0.4758 -0.4801 2.6632 N 0 0 0.1814 -1.2858 1.8563 C 0 0 1.1655 -0.6361 1.1609 N 0 0 -1.1421 2.1568 4.0413 N 0 0 -3.6583 -0.1443 0.3296 P 0 0 -3.6147 1.1508 -0.6304 O 0 0 -2.3987 2.1343 -1.0266 P 0 0 -1.3885 1.2087 -1.8775 O 0 0 -0.0097 1.5567 -2.6394 P 0 0 1.9939 -1.1782 -2.1465 C 0 0 3 0 0 0 2.1216 -0.3631 -0.9641 O 0 0 2.3826 -2.5766 -1.6861 C 0 0 3 0 0 0 2.1056 -1.2041 0.2095 C 0 0 3 0 0 0 1.8203 -2.6213 -0.2819 C 0 0 3 0 0 0 0.5673 -1.0312 -2.6794 C 0 0 0.4288 0.1966 -3.3919 O 0 0 -0.4916 2.5010 -3.8624 O 0 0 1.0460 2.1844 -1.7776 O 0 0 -3.0544 3.1069 -2.1390 O 0 0 -1.7697 2.8514 0.1317 O 0 0 -3.4259 0.4642 1.8089 O 0 0 -2.7054 -1.2418 -0.0445 O 0 0 -5.2116 -0.5875 0.3514 O 0 0 2.4983 -3.5923 0.4960 O 0 0 1.8959 -3.6166 -2.5093 O 0 0 2.2686 3.6695 1.6085 H 0 0 -0.0235 -2.3415 1.7471 H 0 0 -1.2932 3.0671 4.4539 H 0 0 -1.7373 1.3829 4.3040 H 0 0 2.7018 -0.8030 -2.8937 H 0 0 3.4752 -2.6705 -1.6521 H 0 0 3.0927 -1.1400 0.6847 H 0 0 0.7557 -2.8779 -0.3050 H 0 0 -0.1758 -1.0715 -1.8769 H 0 0 0.3358 -1.8186 -3.4015 H 0 0 -1.1832 2.1673 -4.4724 H 0 0 -3.4861 2.7058 -2.9230 H 0 0 -4.0166 1.1804 2.1252 H 0 0 -5.5684 -1.1016 -0.4038 H 0 0 2.1729 -3.5161 1.4089 H 0 0 0.9372 -3.6985 -2.3729 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 148 > 5.06209 > -10.30101 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.8119 -3.9684 -2.9087 N 0 0 4.6749 -4.0374 -2.1779 C 0 0 5.9530 -2.9486 -3.8034 C 0 0 3.6097 -3.2142 -2.1988 N 0 0 4.8936 -2.0331 -3.9035 C 0 0 3.7852 -2.2267 -3.0900 C 0 0 4.7271 -0.9211 -4.6927 N 0 0 3.5431 -0.4486 -4.3700 C 0 0 2.9322 -1.2020 -3.3999 N 0 0 7.0958 -2.8347 -4.5727 N 0 0 -1.9348 3.0600 3.6995 P 0 0 -1.1550 1.9305 2.8515 O 0 0 -1.2552 1.5139 1.2959 P 0 0 -0.2957 0.2263 1.1484 O 0 0 -0.2005 -1.1512 1.9846 P 0 0 0.4652 -1.9456 -1.1116 C 0 0 3 0 0 0 1.6225 -1.1547 -1.4360 O 0 0 0.2067 -2.7732 -2.3596 C 0 0 3 0 0 0 1.6149 -0.9187 -2.8582 C 0 0 3 0 0 0 0.4980 -1.7716 -3.4615 C 0 0 3 0 0 0 0.7404 -2.7806 0.1310 C 0 0 1.0035 -1.9544 1.2616 O 0 0 0.4710 -0.6846 3.3803 O 0 0 -1.4873 -1.9088 2.1330 O 0 0 -2.7439 0.8976 1.1612 O 0 0 -0.9560 2.6238 0.3307 O 0 0 -1.2283 2.9927 5.1521 O 0 0 -3.4297 2.9392 3.7240 O 0 0 -1.3776 4.4492 3.0886 O 0 0 -0.6431 -0.9427 -3.6802 O 0 0 -1.1083 -3.2832 -2.4239 O 0 0 4.6157 -4.8678 -1.4827 H 0 0 3.0785 0.4277 -4.8016 H 0 0 7.8367 -3.5146 -4.4703 H 0 0 7.1985 -2.0784 -5.2357 H 0 0 -0.3691 -1.2606 -0.9225 H 0 0 0.9131 -3.6082 -2.4291 H 0 0 1.4324 0.1532 -3.0011 H 0 0 0.7463 -2.2500 -4.4140 H 0 0 1.6319 -3.3992 -0.0137 H 0 0 -0.0977 -3.4458 0.3606 H 0 0 -0.0894 -0.2339 4.0472 H 0 0 -3.0091 0.1646 1.7565 H 0 0 -1.4869 2.2781 5.7721 H 0 0 -1.7285 4.7619 2.2277 H 0 0 -0.4052 -0.2979 -4.3683 H 0 0 -1.2348 -3.8711 -1.6602 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 149 > 5.08962 > -10.27348 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 0.5442 4.7532 N 0 0 -0.3330 1.1690 4.1051 C 0 0 -1.6326 -0.7484 4.4250 C 0 0 0.4698 0.6885 3.1365 N 0 0 -0.8507 -1.3439 3.4232 C 0 0 0.1490 -0.5809 2.8404 C 0 0 -0.8756 -2.6015 2.8740 N 0 0 0.0864 -2.6033 1.9747 C 0 0 0.7253 -1.3963 1.8971 N 0 0 -2.6544 -1.4292 5.0597 N 0 0 -1.1764 3.0459 0.4998 P 0 0 -1.1023 3.5068 -1.0439 O 0 0 -2.1778 3.4413 -2.2450 P 0 0 -2.5714 1.8800 -2.3577 O 0 0 -1.7063 0.6070 -2.8466 P 0 0 1.7565 -0.0822 -1.1444 C 0 0 3 0 0 0 1.3657 0.1077 0.2339 O 0 0 2.8116 -1.1788 -1.1204 C 0 0 3 0 0 0 1.8194 -1.0083 1.0265 C 0 0 3 0 0 0 2.3416 -2.0439 0.0337 C 0 0 3 0 0 0 0.5112 -0.4625 -1.9410 C 0 0 -0.3841 0.6432 -1.9196 O 0 0 -2.5538 -0.6485 -2.2799 O 0 0 -1.4424 0.5671 -4.3238 O 0 0 -3.5054 4.1185 -1.6191 O 0 0 -1.7145 4.0593 -3.5319 O 0 0 0.3359 3.2592 1.0304 O 0 0 -1.7175 1.6646 0.7284 O 0 0 -1.9975 4.2173 1.2498 O 0 0 3.3852 -2.8323 0.5690 O 0 0 4.0863 -0.6015 -0.8407 O 0 0 -0.1472 2.1943 4.4059 H 0 0 0.3481 -3.4549 1.3629 H 0 0 -3.1972 -0.9633 5.7739 H 0 0 -2.8682 -2.3859 4.8124 H 0 0 2.1550 0.8754 -1.4976 H 0 0 2.9044 -1.7285 -2.0612 H 0 0 2.6231 -0.6582 1.6867 H 0 0 1.5511 -2.7093 -0.3289 H 0 0 -0.0059 -1.3194 -1.4988 H 0 0 0.7717 -0.6921 -2.9790 H 0 0 -2.7748 -0.6764 -1.3246 H 0 0 -3.8862 3.7449 -0.7964 H 0 0 0.7532 4.1410 0.9291 H 0 0 -2.9768 4.2210 1.1988 H 0 0 3.0344 -3.2900 1.3518 H 0 0 4.0068 -0.0399 -0.0515 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 150 > 5.12553 > -10.23757 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1736 -3.7942 1.3649 N 0 0 1.1341 -3.3611 0.6132 C 0 0 2.9418 -2.8717 2.0133 C 0 0 0.7208 -2.0978 0.3949 N 0 0 2.5937 -1.5219 1.8509 C 0 0 1.5026 -1.2235 1.0477 C 0 0 3.1467 -0.3727 2.3591 N 0 0 2.4076 0.6037 1.8785 C 0 0 1.4018 0.1433 1.0718 N 0 0 4.0130 -3.2639 2.7940 N 0 0 5.6543 1.6975 4.5283 P 0 0 5.7908 3.2765 4.2272 O 0 0 4.9104 4.2759 3.3157 P 0 0 4.8303 3.5548 1.8761 O 0 0 4.0212 3.9082 0.5264 P 0 0 0.4555 3.2529 0.0823 C 0 0 3 0 0 0 1.0706 2.0120 -0.3080 O 0 0 -0.1681 2.9864 1.4435 C 0 0 3 0 0 0 0.4012 0.9351 0.3802 C 0 0 3 0 0 0 -0.6763 1.5714 1.2590 C 0 0 3 0 0 0 1.4803 4.3793 0.0510 C 0 0 2.4986 4.1404 1.0136 O 0 0 4.5361 5.3945 0.1508 O 0 0 4.1940 2.8964 -0.5699 O 0 0 3.4162 4.1163 3.9127 O 0 0 5.4147 5.6892 3.2808 O 0 0 6.0267 0.9990 3.1186 O 0 0 4.3320 1.2712 5.0965 O 0 0 6.9254 1.3462 5.4613 O 0 0 -0.8692 0.8974 2.4866 O 0 0 -1.2195 3.8975 1.7035 O 0 0 0.5576 -4.1372 0.1214 H 0 0 2.5567 1.6523 2.0865 H 0 0 4.2310 -4.2466 2.8866 H 0 0 4.5800 -2.5778 3.2736 H 0 0 -0.3233 3.4806 -0.6576 H 0 0 0.5521 3.0443 2.2665 H 0 0 -0.0582 0.2961 -0.3820 H 0 0 -1.6362 1.5801 0.7273 H 0 0 1.0078 5.3359 0.2939 H 0 0 1.9261 4.4598 -0.9463 H 0 0 4.4713 6.1029 0.8262 H 0 0 3.0232 3.2198 3.9745 H 0 0 6.8824 1.2186 2.6926 H 0 0 6.8845 1.5588 6.4179 H 0 0 -1.5097 1.4117 3.0067 H 0 0 -1.6484 3.6210 2.5311 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 151 > 5.12936 > -10.23374 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5966 -2.9827 -0.9967 N 0 0 -1.0080 -2.4031 0.0749 C 0 0 -2.3935 -2.2186 -1.7971 C 0 0 -1.0857 -1.1246 0.4893 N 0 0 -2.5495 -0.8689 -1.4443 C 0 0 -1.8801 -0.4076 -0.3191 C 0 0 -3.2754 0.1422 -2.0245 N 0 0 -3.0544 1.1963 -1.2697 C 0 0 -2.2122 0.9172 -0.2236 N 0 0 -3.0171 -2.7643 -2.9034 N 0 0 3.4844 0.2012 -3.9178 P 0 0 3.6339 -0.0027 -2.3247 O 0 0 2.6243 -0.6370 -1.2372 P 0 0 3.3654 -0.4131 0.1785 O 0 0 2.9350 -0.7645 1.6943 P 0 0 0.1173 1.9468 2.1138 C 0 0 3 0 0 0 -0.3322 1.9179 0.7502 O 0 0 -0.9521 1.2057 2.8974 C 0 0 3 0 0 0 -1.7727 1.8893 0.7560 C 0 0 3 0 0 0 -2.2167 1.6799 2.2068 C 0 0 3 0 0 0 1.5225 1.3694 2.2125 C 0 0 1.5162 -0.0227 1.9192 O 0 0 2.5350 -2.3294 1.6172 O 0 0 3.9846 -0.4542 2.7226 O 0 0 1.3988 0.4144 -1.2043 O 0 0 2.2203 -2.0551 -1.5177 O 0 0 2.3322 1.3268 -4.0589 O 0 0 3.2158 -1.0547 -4.6944 O 0 0 4.8253 0.9865 -4.3591 O 0 0 -3.2788 0.7555 2.3420 O 0 0 -0.9248 1.5787 4.2629 O 0 0 -0.3930 -3.0591 0.6807 H 0 0 -3.4719 2.1808 -1.4323 H 0 0 -2.8795 -3.7412 -3.1236 H 0 0 -3.6079 -2.1961 -3.4952 H 0 0 0.1614 2.9998 2.4225 H 0 0 -0.8528 0.1177 2.8369 H 0 0 -2.1107 2.8741 0.4115 H 0 0 -2.5519 2.6330 2.6345 H 0 0 1.9184 1.5048 3.2240 H 0 0 2.1852 1.8717 1.4996 H 0 0 1.8825 -2.6190 0.9454 H 0 0 1.5882 1.3609 -1.0309 H 0 0 2.4443 2.1805 -3.5892 H 0 0 5.6563 0.4779 -4.4711 H 0 0 -3.4306 0.6196 3.2925 H 0 0 -1.6856 1.1559 4.6961 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 152 > 5.14091 > -10.22219 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7832 -4.7436 1.4974 N 0 0 -2.1747 -3.7287 0.6915 C 0 0 -1.1613 -4.4426 2.6738 C 0 0 -2.0356 -2.4029 0.8803 N 0 0 -0.9692 -3.0834 2.9671 C 0 0 -1.4157 -2.1498 2.0441 C 0 0 -0.4013 -2.4564 4.0479 N 0 0 -0.5033 -1.1692 3.7908 C 0 0 -1.0849 -0.9269 2.5752 N 0 0 -0.7452 -5.4444 3.5303 N 0 0 0.6076 -1.4590 -3.9223 P 0 0 1.2299 -0.2181 -4.7470 O 0 0 1.0702 1.3724 -4.5171 P 0 0 1.7345 1.6322 -3.0715 O 0 0 1.7508 2.9282 -2.1123 P 0 0 -0.1947 1.4432 0.2696 C 0 0 3 0 0 0 -1.0075 0.3034 0.5837 O 0 0 -0.5038 2.4701 1.3438 C 0 0 3 0 0 0 -1.3828 0.3631 1.9753 C 0 0 3 0 0 0 -0.6650 1.5807 2.5597 C 0 0 3 0 0 0 -0.5063 1.9048 -1.1448 C 0 0 0.2461 3.0451 -1.5277 O 0 0 2.6325 2.4450 -0.8463 O 0 0 2.2552 4.1860 -2.7587 O 0 0 2.1368 2.0156 -5.5468 O 0 0 -0.3316 1.8867 -4.6693 O 0 0 -0.9823 -1.3451 -4.1929 O 0 0 0.9807 -1.5045 -2.4689 O 0 0 1.0354 -2.7704 -4.7623 O 0 0 -1.4504 2.2280 3.5456 O 0 0 0.5370 3.4145 1.5064 O 0 0 -2.6656 -4.0248 -0.2292 H 0 0 -0.1704 -0.3832 4.4540 H 0 0 -0.9027 -6.4116 3.2819 H 0 0 -0.2877 -5.2208 4.4037 H 0 0 0.8532 1.1291 0.3306 H 0 0 -1.4319 3.0162 1.1374 H 0 0 -2.4727 0.4772 2.0293 H 0 0 0.3140 1.3468 2.9932 H 0 0 -1.5676 2.1667 -1.2264 H 0 0 -0.3555 1.0844 -1.8531 H 0 0 3.6106 2.4656 -0.9163 H 0 0 3.0722 1.7237 -5.5039 H 0 0 -1.3048 -1.3211 -5.1189 H 0 0 1.9417 -3.1290 -4.6516 H 0 0 -1.6256 1.5838 4.2522 H 0 0 1.3637 2.9321 1.6768 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 153 > 5.1423 > -10.2208 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7321 -0.8289 -3.0721 N 0 0 -2.5605 -0.4788 -2.4912 C 0 0 -4.8841 -0.6985 -2.3530 C 0 0 -2.3459 0.0032 -1.2525 N 0 0 -4.7681 -0.2052 -1.0439 C 0 0 -3.5001 0.1162 -0.5779 C 0 0 -5.7151 0.0363 -0.0784 N 0 0 -5.0398 0.4944 0.9532 C 0 0 -3.6935 0.5676 0.6994 N 0 0 -6.1058 -1.0406 -2.9026 N 0 0 6.1137 -1.1304 -1.5365 P 0 0 4.7239 -1.4022 -0.7648 O 0 0 3.1934 -1.0442 -1.1306 P 0 0 3.1498 0.5657 -1.2269 O 0 0 3.1931 1.7109 -0.0897 P 0 0 -0.4259 1.4208 1.4144 C 0 0 3 0 0 0 -1.7253 1.8450 0.9750 O 0 0 -0.5919 -0.0579 1.7278 C 0 0 3 0 0 0 -2.7072 1.0368 1.6566 C 0 0 3 0 0 0 -1.9609 -0.0845 2.3821 C 0 0 3 0 0 0 0.6152 1.7199 0.3464 C 0 0 1.9094 1.4255 0.8504 O 0 0 4.4374 1.2757 0.8481 O 0 0 3.2891 3.1117 -0.6219 O 0 0 3.0452 -1.5178 -2.6694 O 0 0 2.1763 -1.6419 -0.2024 O 0 0 6.2394 0.4806 -1.5748 O 0 0 6.2287 -1.7852 -2.8823 O 0 0 7.2598 -1.5659 -0.4846 O 0 0 -1.8459 0.2580 3.7627 O 0 0 0.4363 -0.5536 2.5580 O 0 0 -1.6769 -0.6038 -3.1076 H 0 0 -5.4676 0.7872 1.9026 H 0 0 -6.1472 -1.3920 -3.8496 H 0 0 -6.9587 -0.9397 -2.3689 H 0 0 -0.1661 1.9746 2.3264 H 0 0 -0.6118 -0.6434 0.8015 H 0 0 -3.2307 1.6976 2.3581 H 0 0 -2.4382 -1.0677 2.3247 H 0 0 0.5692 2.7776 0.0643 H 0 0 0.4301 1.1340 -0.5608 H 0 0 4.4401 0.3775 1.2423 H 0 0 3.6756 -1.1697 -3.3355 H 0 0 6.1991 0.9788 -0.7310 H 0 0 7.4808 -2.5169 -0.3908 H 0 0 -2.7437 0.2625 4.1364 H 0 0 0.2014 -1.4655 2.8004 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 154 > 5.18158 > -10.18152 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4999 1.2056 4.0473 N 0 0 -0.3953 1.1992 2.6978 C 0 0 0.1911 0.2713 4.7610 C 0 0 0.3183 0.3712 1.9109 N 0 0 0.9722 -0.6403 4.0332 C 0 0 0.9851 -0.5296 2.6488 C 0 0 1.7725 -1.6780 4.4447 N 0 0 2.2650 -2.1873 3.3370 C 0 0 1.8205 -1.5257 2.2199 N 0 0 0.1184 0.2372 6.1413 N 0 0 -3.1838 1.8217 -0.4086 P 0 0 -3.4896 1.6979 -1.9880 O 0 0 -2.6068 1.1060 -3.2034 P 0 0 -1.2378 1.9575 -3.1234 O 0 0 0.2262 1.7236 -3.7592 P 0 0 1.7214 -0.8073 -1.1522 C 0 0 3 0 0 0 2.3957 -0.6576 0.1060 O 0 0 0.5724 -1.7641 -0.8749 C 0 0 3 0 0 0 2.2043 -1.8696 0.8643 C 0 0 3 0 0 0 1.2207 -2.7437 0.0824 C 0 0 3 0 0 0 1.2816 0.5498 -1.6791 C 0 0 0.8069 0.4128 -3.0110 O 0 0 -0.0866 1.1922 -5.2545 O 0 0 1.1227 2.9274 -3.7113 O 0 0 -2.1761 -0.3600 -2.6780 O 0 0 -3.2772 1.1214 -4.5456 O 0 0 -1.9776 2.8954 -0.3287 O 0 0 -2.8987 0.5216 0.2851 O 0 0 -4.4435 2.6355 0.1918 O 0 0 0.2677 -3.3948 0.9005 O 0 0 0.1056 -2.4043 -2.0476 O 0 0 -0.9631 1.9664 2.1835 H 0 0 2.9418 -3.0291 3.2804 H 0 0 -0.4549 0.9128 6.6280 H 0 0 0.6337 -0.4545 6.6689 H 0 0 2.4243 -1.2556 -1.8671 H 0 0 -0.2782 -1.2638 -0.3987 H 0 0 3.1806 -2.3657 0.9241 H 0 0 1.7686 -3.5180 -0.4687 H 0 0 2.1272 1.2464 -1.6708 H 0 0 0.4973 0.9835 -1.0488 H 0 0 -0.6639 0.4072 -5.3665 H 0 0 -2.8289 -1.0907 -2.7204 H 0 0 -2.0966 3.7733 -0.7494 H 0 0 -5.2795 2.1533 0.3666 H 0 0 -0.3641 -3.8429 0.3126 H 0 0 0.8605 -2.8382 -2.4799 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 155 > 5.18869 > -10.17441 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2539 -3.4255 -0.3151 N 0 0 1.2604 -2.1406 -0.7411 C 0 0 1.1850 -3.6697 1.0249 C 0 0 1.2058 -1.0111 -0.0102 N 0 0 1.1283 -2.5553 1.8766 C 0 0 1.1415 -1.2925 1.3000 C 0 0 1.0580 -2.4628 3.2454 N 0 0 1.0303 -1.1723 3.4979 C 0 0 1.0761 -0.4190 2.3521 N 0 0 1.1718 -4.9640 1.5094 N 0 0 0.6874 6.7491 1.3734 P 0 0 0.1978 5.9713 0.0493 O 0 0 -0.9169 6.3358 -1.0577 P 0 0 -0.9806 5.0403 -2.0192 O 0 0 0.1903 4.2728 -2.8249 P 0 0 0.8326 2.4617 0.5023 C 0 0 3 0 0 0 0.1582 1.4707 1.2926 O 0 0 2.3138 2.1444 0.6253 C 0 0 3 0 0 0 1.0618 1.0312 2.3268 C 0 0 3 0 0 0 2.4053 1.7197 2.0766 C 0 0 3 0 0 0 0.2986 2.4474 -0.9218 C 0 0 0.9818 3.4120 -1.7086 O 0 0 -0.6046 3.1707 -3.7022 O 0 0 1.0678 5.1813 -3.6379 O 0 0 -2.3095 6.2630 -0.2403 O 0 0 -0.6821 7.6331 -1.7751 O 0 0 -0.5555 6.5910 2.3953 O 0 0 1.1262 8.1670 1.1508 O 0 0 1.8191 5.7936 2.0179 O 0 0 3.5198 0.8846 2.3219 O 0 0 3.1081 3.2865 0.3635 O 0 0 1.3173 -2.0043 -1.8155 H 0 0 0.9788 -0.7278 4.4826 H 0 0 1.2088 -5.7404 0.8631 H 0 0 1.1201 -5.1427 2.5031 H 0 0 0.6251 3.4442 0.9435 H 0 0 2.6268 1.3400 -0.0490 H 0 0 0.6424 1.3658 3.2832 H 0 0 2.4998 2.5999 2.7251 H 0 0 -0.7794 2.6446 -0.9109 H 0 0 0.4346 1.4629 -1.3815 H 0 0 -1.2276 2.5586 -3.2562 H 0 0 -2.5261 5.4430 0.2523 H 0 0 -0.8880 5.6912 2.5997 H 0 0 2.7193 5.7961 1.6283 H 0 0 4.3178 1.3763 2.0637 H 0 0 4.0327 3.0482 0.5467 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 156 > 5.19304 > -10.17006 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6097 -3.6451 1.2711 N 0 0 3.4342 -3.0831 1.6379 C 0 0 5.1295 -3.3346 0.0490 C 0 0 2.6607 -2.2227 0.9487 N 0 0 4.3968 -2.4427 -0.7504 C 0 0 3.2038 -1.9425 -0.2456 C 0 0 4.6420 -1.9382 -2.0042 N 0 0 3.6228 -1.1470 -2.2580 C 0 0 2.7213 -1.1151 -1.2239 N 0 0 6.3276 -3.8818 -0.3711 N 0 0 -4.1384 4.2036 -1.2770 P 0 0 -3.5889 2.9400 -0.4376 O 0 0 -4.3287 1.9459 0.5966 P 0 0 -3.1199 1.0289 1.1459 O 0 0 -3.0789 -0.1425 2.2544 P 0 0 -0.2636 -0.3375 0.2888 C 0 0 3 0 0 0 0.4245 -1.1154 -0.7036 O 0 0 0.7726 0.6302 0.8377 C 0 0 3 0 0 0 1.5080 -0.3198 -1.2254 C 0 0 3 0 0 0 1.5467 0.9783 -0.4165 C 0 0 3 0 0 0 -0.8804 -1.2571 1.3332 C 0 0 -1.5086 -0.5161 2.3685 O 0 0 -3.3588 0.6468 3.6383 O 0 0 -3.9975 -1.3017 2.0009 O 0 0 -4.6777 2.8995 1.8543 O 0 0 -5.4923 1.1840 0.0347 O 0 0 -5.1898 3.5494 -2.3152 O 0 0 -4.6948 5.3137 -0.4339 O 0 0 -2.8957 4.6338 -2.2152 O 0 0 2.8569 1.4269 -0.1294 O 0 0 0.1796 1.7867 1.3987 O 0 0 3.0675 -3.3648 2.6191 H 0 0 3.4851 -0.5738 -3.1649 H 0 0 6.8253 -4.5202 0.2343 H 0 0 6.7108 -3.6501 -1.2776 H 0 0 -1.0630 0.2201 -0.2147 H 0 0 1.4262 0.1735 1.5889 H 0 0 1.2691 -0.1005 -2.2730 H 0 0 1.0364 1.7764 -0.9703 H 0 0 -0.1106 -1.8882 1.7899 H 0 0 -1.5955 -1.9431 0.8653 H 0 0 -4.2794 0.9049 3.8572 H 0 0 -5.4434 3.5091 1.7881 H 0 0 -4.8900 2.8177 -2.8956 H 0 0 -2.9604 5.4613 -2.7378 H 0 0 2.7791 2.1953 0.4615 H 0 0 -0.3806 1.4974 2.1389 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 157 > 5.1936 > -10.1695 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3590 -3.3876 4.8079 N 0 0 1.1620 -2.7588 4.7344 C 0 0 3.2527 -3.2146 3.7916 C 0 0 0.6935 -1.9493 3.7650 N 0 0 2.8603 -2.3864 2.7284 C 0 0 1.6010 -1.8083 2.7861 C 0 0 3.5111 -2.0102 1.5787 N 0 0 2.6681 -1.2173 0.9515 C 0 0 1.4941 -1.0645 1.6395 N 0 0 4.4886 -3.8329 3.8212 N 0 0 0.4777 5.1600 -3.9749 P 0 0 -0.5765 4.4315 -4.9577 O 0 0 -1.1211 2.9119 -4.9958 P 0 0 0.2106 2.0032 -4.9624 O 0 0 0.4721 0.4585 -4.5783 P 0 0 0.2367 0.9978 -0.7134 C 0 0 3 0 0 0 0.1854 -0.3368 -0.1741 O 0 0 0.9602 1.8353 0.3271 C 0 0 3 0 0 0 0.3464 -0.2595 1.2576 C 0 0 3 0 0 0 0.4379 1.2246 1.6093 C 0 0 3 0 0 0 0.9364 0.9856 -2.0632 C 0 0 0.0885 0.3429 -3.0112 O 0 0 -0.7302 -0.3297 -5.3186 O 0 0 1.8437 -0.0438 -4.9268 O 0 0 -1.7754 2.7081 -3.5315 O 0 0 -2.0534 2.6147 -6.1340 O 0 0 0.4075 6.7101 -4.4264 O 0 0 1.8553 4.5640 -3.9914 O 0 0 -0.2354 5.1544 -2.5254 O 0 0 1.2724 1.4899 2.7186 O 0 0 0.6104 3.2014 0.2081 O 0 0 0.4915 -2.9312 5.5693 H 0 0 2.8599 -0.7319 0.0049 H 0 0 4.7352 -4.4212 4.6054 H 0 0 5.1479 -3.7019 3.0659 H 0 0 -0.8002 1.3347 -0.8423 H 0 0 2.0501 1.7452 0.2548 H 0 0 -0.5381 -0.7159 1.7156 H 0 0 -0.5605 1.6188 1.8367 H 0 0 1.8765 0.4269 -2.0185 H 0 0 1.1386 2.0068 -2.4015 H 0 0 -1.6558 -0.0593 -5.1391 H 0 0 -1.2339 2.9057 -2.7382 H 0 0 -0.4637 7.1604 -4.4400 H 0 0 0.2787 5.4473 -1.7430 H 0 0 1.3304 2.4552 2.8188 H 0 0 1.0222 3.6745 0.9510 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 158 > 5.2161 > -10.147 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.0804 -1.7052 -1.5059 N 0 0 -5.9735 -1.4515 -0.1802 C 0 0 -5.0481 -1.3547 -2.3264 C 0 0 -4.9544 -0.8771 0.4874 N 0 0 -3.9334 -0.7479 -1.7275 C 0 0 -3.9632 -0.5471 -0.3554 C 0 0 -2.7515 -0.2881 -2.2563 N 0 0 -2.0758 0.1811 -1.2288 C 0 0 -2.7690 0.0535 -0.0550 N 0 0 -5.1125 -1.5932 -3.6863 N 0 0 4.8369 -1.0994 -3.0850 P 0 0 4.5005 0.1287 -2.0954 O 0 0 4.2171 0.1918 -0.5082 P 0 0 3.8573 1.7388 -0.2265 O 0 0 3.4564 2.5351 1.1187 P 0 0 -0.2199 1.3086 1.7767 C 0 0 3 0 0 0 -1.4839 1.6114 1.1638 O 0 0 -0.1083 -0.2079 1.7355 C 0 0 3 0 0 0 -2.3370 0.4522 1.2744 C 0 0 3 0 0 0 -1.5402 -0.6293 2.0007 C 0 0 3 0 0 0 0.8942 2.0375 1.0407 C 0 0 2.1350 1.7965 1.6849 O 0 0 4.6036 2.0984 2.1721 O 0 0 3.3260 4.0210 0.9432 O 0 0 2.8022 -0.5715 -0.3463 O 0 0 5.3229 -0.3608 0.3435 O 0 0 6.1111 -1.8189 -2.3972 O 0 0 5.0570 -0.7086 -4.5176 O 0 0 3.6420 -2.1634 -2.8619 O 0 0 -1.8199 -0.5489 3.3973 O 0 0 0.8076 -0.7088 2.6853 O 0 0 -6.8233 -1.7517 0.4233 H 0 0 -1.0885 0.6188 -1.2821 H 0 0 -5.9355 -2.0295 -4.0793 H 0 0 -4.3455 -1.3335 -4.2919 H 0 0 -0.2443 1.6574 2.8176 H 0 0 0.1964 -0.5427 0.7374 H 0 0 -3.2297 0.7613 1.8297 H 0 0 -1.7493 -1.6539 1.6780 H 0 0 0.6907 3.1141 1.0341 H 0 0 0.9521 1.7160 -0.0048 H 0 0 4.7561 1.1440 2.3392 H 0 0 2.0427 -0.2808 -0.8946 H 0 0 6.0415 -2.1153 -1.4647 H 0 0 2.7845 -2.0149 -3.3142 H 0 0 -2.7555 -0.7842 3.5192 H 0 0 0.7338 -1.6783 2.6788 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 159 > 5.24408 > -10.11902 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2781 -3.6736 4.6762 N 0 0 0.9963 -2.9937 3.7515 C 0 0 -1.0820 -3.6918 4.5663 C 0 0 0.5539 -2.2969 2.6876 N 0 0 -1.6452 -2.9948 3.4857 C 0 0 -0.7860 -2.3390 2.6169 C 0 0 -2.9484 -2.8254 3.0897 N 0 0 -2.8839 -2.0857 2.0019 C 0 0 -1.5979 -1.7456 1.6816 N 0 0 -1.8571 -4.3733 5.4860 N 0 0 1.5074 -0.9486 -3.9658 P 0 0 2.3219 0.3853 -4.3606 O 0 0 1.9015 1.9421 -4.3714 P 0 0 1.3588 2.2378 -2.8828 O 0 0 1.1596 3.6150 -2.0652 P 0 0 -0.7007 1.3328 0.3371 C 0 0 3 0 0 0 -0.3686 0.1486 1.0766 O 0 0 -1.4625 0.8672 -0.8960 C 0 0 3 0 0 0 -1.1309 -0.9586 0.5553 C 0 0 3 0 0 0 -2.1858 -0.3519 -0.3657 C 0 0 3 0 0 0 0.5724 2.1026 0.0146 C 0 0 0.2548 3.2324 -0.7823 O 0 0 2.6235 3.9090 -1.4434 O 0 0 0.6054 4.7453 -2.8848 O 0 0 3.3236 2.7088 -4.4221 O 0 0 0.9504 2.3261 -5.4675 O 0 0 0.1870 -0.8915 -4.8967 O 0 0 1.2232 -1.1067 -2.5008 O 0 0 2.3630 -2.1576 -4.6110 O 0 0 -2.5252 -1.2288 -1.4248 O 0 0 -2.3602 1.8511 -1.3774 O 0 0 2.0722 -3.0140 3.8879 H 0 0 -3.7412 -1.7778 1.4206 H 0 0 -1.4106 -4.8690 6.2456 H 0 0 -2.8651 -4.3827 5.4075 H 0 0 -1.3457 1.9593 0.9665 H 0 0 -0.7923 0.5943 -1.7181 H 0 0 -0.4480 -1.6074 -0.0086 H 0 0 -3.1046 -0.0517 0.1498 H 0 0 1.2972 1.4512 -0.4866 H 0 0 1.0511 2.4475 0.9373 H 0 0 3.0564 3.2200 -0.8960 H 0 0 3.9922 2.5097 -3.7324 H 0 0 0.2952 -0.8090 -5.8680 H 0 0 3.1622 -2.4775 -4.1406 H 0 0 -2.8881 -2.0394 -1.0295 H 0 0 -2.9455 2.1143 -0.6470 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 160 > 5.28899 > -10.07411 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4389 3.1771 -1.2570 N 0 0 -1.1237 1.8743 -1.0752 C 0 0 -0.5982 4.1286 -0.7586 C 0 0 -0.0585 1.3482 -0.4437 N 0 0 0.5495 3.6810 -0.0853 C 0 0 0.7453 2.3116 0.0294 C 0 0 1.5753 4.3686 0.5156 N 0 0 2.3794 3.4396 0.9847 C 0 0 1.9208 2.1740 0.7183 N 0 0 -0.8766 5.4729 -0.9188 N 0 0 -3.4629 -0.5299 1.9876 P 0 0 -2.7210 -1.7225 1.2003 O 0 0 -3.2762 -2.9008 0.2525 P 0 0 -1.9775 -3.8169 -0.0340 O 0 0 -0.6046 -3.5328 -0.8349 P 0 0 1.7474 -1.2147 1.0225 C 0 0 3 0 0 0 1.6364 0.0527 1.6898 O 0 0 2.3834 -0.9239 -0.3293 C 0 0 3 0 0 0 2.6021 0.9571 1.1210 C 0 0 3 0 0 0 3.3416 0.1938 0.0227 C 0 0 3 0 0 0 0.3724 -1.8566 0.9308 C 0 0 0.4625 -3.1276 0.3111 O 0 0 -0.1176 -5.0185 -1.2516 O 0 0 -0.7105 -2.5730 -1.9838 O 0 0 -4.1500 -3.8148 1.2595 O 0 0 -4.0044 -2.4456 -0.9777 O 0 0 -2.2661 0.4190 2.5149 O 0 0 -4.3975 -0.9922 3.0683 O 0 0 -4.1740 0.3545 0.8384 O 0 0 3.6708 0.9946 -1.0951 O 0 0 3.0821 -2.0447 -0.8399 O 0 0 -1.8233 1.1596 -1.4946 H 0 0 3.3010 3.6215 1.5209 H 0 0 -1.7136 5.7550 -1.4104 H 0 0 -0.2522 6.1763 -0.5484 H 0 0 2.4064 -1.8622 1.6158 H 0 0 1.6592 -0.5987 -1.0834 H 0 0 3.2997 1.2312 1.9213 H 0 0 4.2758 -0.2202 0.4226 H 0 0 -0.3142 -1.2066 0.3805 H 0 0 -0.0487 -1.9874 1.9333 H 0 0 -0.5357 -5.4525 -2.0254 H 0 0 -5.0514 -3.5177 1.5073 H 0 0 -1.6165 0.7677 1.8679 H 0 0 -3.6299 0.7036 0.1015 H 0 0 4.0499 0.4088 -1.7724 H 0 0 2.4359 -2.7617 -0.9581 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 161 > 5.32032 > -10.04278 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7689 4.7870 2.3003 N 0 0 1.9138 4.0773 2.4366 C 0 0 -0.2035 4.3082 1.4717 C 0 0 2.2583 2.9134 1.8525 N 0 0 0.0581 3.0978 0.8112 C 0 0 1.2761 2.4774 1.0484 C 0 0 -0.6936 2.3626 -0.0722 N 0 0 0.0497 1.3175 -0.3662 C 0 0 1.2521 1.3374 0.2885 N 0 0 -1.3905 4.9954 1.3002 N 0 0 -3.1572 -0.6609 1.2167 P 0 0 -2.7760 -1.8049 2.2859 O 0 0 -1.3781 -2.4608 2.7466 P 0 0 -0.7221 -3.0473 1.3922 O 0 0 0.5545 -4.0156 1.1844 P 0 0 2.0544 -1.7692 -0.7760 C 0 0 3 0 0 0 1.7192 -0.9556 0.3652 O 0 0 2.3895 -0.7819 -1.8848 C 0 0 3 0 0 0 2.3104 0.3480 0.2012 C 0 0 3 0 0 0 3.0894 0.3157 -1.1115 C 0 0 3 0 0 0 0.8811 -2.6802 -1.1146 C 0 0 0.9325 -3.9016 -0.3827 O 0 0 1.7580 -3.2492 1.9446 O 0 0 0.3501 -5.4271 1.6553 O 0 0 -0.4396 -1.1923 3.0985 O 0 0 -1.5037 -3.4642 3.8563 O 0 0 -4.7719 -0.6135 1.2940 O 0 0 -2.6090 -0.8674 -0.1637 O 0 0 -2.7189 0.7132 1.9442 O 0 0 3.0887 1.5515 -1.7972 O 0 0 3.2290 -1.3556 -2.8705 O 0 0 2.6517 4.5049 3.1069 H 0 0 -0.2361 0.5227 -1.0402 H 0 0 -2.1099 4.6369 0.6869 H 0 0 -1.5421 5.8631 1.7960 H 0 0 2.9308 -2.3728 -0.5080 H 0 0 1.4959 -0.3993 -2.3893 H 0 0 2.9883 0.5118 1.0459 H 0 0 4.1338 0.0399 -0.9191 H 0 0 0.9189 -2.9655 -2.1708 H 0 0 -0.0806 -2.1915 -0.9323 H 0 0 1.8381 -3.3422 2.9177 H 0 0 -0.2700 -0.5203 2.4049 H 0 0 -5.2596 -0.0508 0.6555 H 0 0 -1.7736 0.9724 1.9492 H 0 0 3.5182 1.4078 -2.6577 H 0 0 4.0259 -1.6984 -2.4313 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 162 > 5.33194 > -10.03116 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5003 -4.3364 2.8768 N 0 0 2.9923 -4.2005 1.6291 C 0 0 3.3327 -3.3157 3.7669 C 0 0 2.3132 -3.1626 1.1045 N 0 0 2.6360 -2.1828 3.3174 C 0 0 2.1719 -2.1823 2.0103 C 0 0 2.3007 -1.0093 3.9480 N 0 0 1.6444 -0.3109 3.0459 C 0 0 1.5420 -0.9751 1.8527 N 0 0 3.8316 -3.4088 5.0527 N 0 0 4.3776 2.1221 1.0612 P 0 0 3.3795 2.6783 2.2022 O 0 0 3.2542 4.1358 2.8865 P 0 0 2.7337 5.0874 1.6989 O 0 0 1.3856 5.2681 0.8378 P 0 0 -0.0495 1.6205 0.4167 C 0 0 3 0 0 0 1.1891 0.8890 0.4675 O 0 0 -1.0876 0.7224 1.0692 C 0 0 3 0 0 0 0.8926 -0.5113 0.6387 C 0 0 3 0 0 0 -0.6281 -0.6444 0.6106 C 0 0 3 0 0 0 0.1151 2.9566 1.1252 C 0 0 0.9552 3.7921 0.3383 O 0 0 0.2826 5.7091 1.9359 O 0 0 1.5423 6.2564 -0.2838 O 0 0 1.9784 3.9983 3.8684 O 0 0 4.5031 4.6226 3.5622 O 0 0 4.0327 3.0228 -0.2363 O 0 0 4.3017 0.6435 0.8156 O 0 0 5.8444 2.6430 1.4948 O 0 0 -1.1152 -1.6879 1.4299 O 0 0 -2.3872 1.0295 0.6002 O 0 0 3.1549 -5.0420 0.9642 H 0 0 1.2285 0.6738 3.2058 H 0 0 4.3262 -4.2430 5.3381 H 0 0 3.7069 -2.6507 5.7100 H 0 0 -0.2817 1.7931 -0.6422 H 0 0 -1.0840 0.8012 2.1623 H 0 0 1.3457 -1.0500 -0.2008 H 0 0 -0.9697 -0.8335 -0.4149 H 0 0 0.5691 2.8200 2.1081 H 0 0 -0.8562 3.4485 1.2366 H 0 0 0.1639 5.1645 2.7429 H 0 0 2.0954 3.5617 4.7388 H 0 0 4.0838 3.9995 -0.1625 H 0 0 6.3350 2.1533 2.1887 H 0 0 -2.0863 -1.6478 1.4107 H 0 0 -2.9961 0.3687 0.9716 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 163 > 5.3689 > -9.9942 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1126 3.2270 -1.6149 N 0 0 1.1166 2.8341 -0.7863 C 0 0 3.1832 2.3990 -1.7912 C 0 0 1.0142 1.6962 -0.0736 N 0 0 3.1732 1.1825 -1.0908 C 0 0 2.0846 0.9123 -0.2771 C 0 0 4.0745 0.1474 -1.0438 N 0 0 3.5458 -0.7335 -0.2194 C 0 0 2.3361 -0.3228 0.2675 N 0 0 4.2243 2.7571 -2.6269 N 0 0 2.3436 -9.3915 -1.4429 P 0 0 2.7564 -7.9813 -0.7752 O 0 0 1.8976 -6.8384 -0.0281 P 0 0 0.7564 -6.4538 -1.1033 O 0 0 -0.7970 -6.0480 -0.9375 P 0 0 -0.2265 -2.6139 0.9211 C 0 0 3 0 0 0 0.2429 -1.3243 0.4890 O 0 0 0.6177 -2.9768 2.1404 C 0 0 3 0 0 0 1.4559 -1.0026 1.1955 C 0 0 3 0 0 0 1.9376 -2.3061 1.8213 C 0 0 3 0 0 0 -0.1406 -3.5784 -0.2616 C 0 0 -0.8271 -4.7771 0.0590 O 0 0 -1.1877 -5.4506 -2.3890 O 0 0 -1.6740 -7.1857 -0.4974 O 0 0 1.0899 -7.6476 1.1151 O 0 0 2.7051 -5.6780 0.4725 O 0 0 3.7643 -9.9882 -1.9309 O 0 0 1.2919 -9.2965 -2.5083 O 0 0 1.9615 -10.3176 -0.1749 O 0 0 2.6862 -2.0804 3.0012 O 0 0 0.7741 -4.3634 2.3515 O 0 0 0.2914 3.5308 -0.6849 H 0 0 4.0052 -1.6749 0.0475 H 0 0 4.1937 3.6430 -3.1128 H 0 0 5.0162 2.1424 -2.7559 H 0 0 -1.2765 -2.5181 1.2211 H 0 0 0.1891 -2.5423 3.0524 H 0 0 1.2116 -0.2711 1.9774 H 0 0 2.5286 -2.9338 1.1468 H 0 0 -0.6111 -3.1235 -1.1395 H 0 0 0.8989 -3.7930 -0.5292 H 0 0 -0.6323 -4.7450 -2.7830 H 0 0 1.5500 -7.8743 1.9513 H 0 0 3.7780 -10.8048 -2.4738 H 0 0 1.6037 -11.2173 -0.3329 H 0 0 3.4779 -1.5734 2.7533 H 0 0 -0.1144 -4.7470 2.4456 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 164 > 5.38581 > -9.97729 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4712 4.0277 -4.0357 N 0 0 1.4748 3.3426 -3.4382 C 0 0 -0.8116 3.5986 -3.8565 C 0 0 1.3990 2.2497 -2.6544 N 0 0 -1.0001 2.4626 -3.0537 C 0 0 0.1227 1.8632 -2.5022 C 0 0 -2.1374 1.7864 -2.6845 N 0 0 -1.7166 0.7967 -1.9257 C 0 0 -0.3550 0.8004 -1.7799 N 0 0 -1.8701 4.2637 -4.4466 N 0 0 0.2010 -6.3748 1.7639 P 0 0 -0.9133 -6.3330 0.5986 O 0 0 -2.4667 -6.7675 0.5636 P 0 0 -3.2153 -5.7371 1.5517 O 0 0 -3.3856 -4.1336 1.5714 P 0 0 -0.4560 -1.8657 0.2693 C 0 0 3 0 0 0 -0.2456 -0.4457 0.2087 O 0 0 -0.3316 -2.3736 -1.1609 C 0 0 3 0 0 0 0.4515 -0.1346 -1.0148 C 0 0 3 0 0 0 0.7528 -1.4667 -1.7000 C 0 0 3 0 0 0 -1.8031 -2.1600 0.9112 C 0 0 -1.9817 -3.5626 1.0133 O 0 0 -4.4325 -3.8436 0.3737 O 0 0 -3.8094 -3.5825 2.9026 O 0 0 -2.9377 -6.3188 -0.9162 O 0 0 -2.7088 -8.2163 0.8737 O 0 0 -0.4790 -5.5751 2.9923 O 0 0 1.5429 -5.8484 1.3447 O 0 0 0.2149 -7.9095 2.2680 O 0 0 0.7380 -1.4093 -3.1120 O 0 0 0.0701 -3.7301 -1.2117 O 0 0 2.4733 3.7272 -3.6157 H 0 0 -2.3531 0.0565 -1.4615 H 0 0 -2.8193 3.9423 -4.3121 H 0 0 -1.6932 5.0793 -5.0172 H 0 0 0.3365 -2.3041 0.8905 H 0 0 -1.2589 -2.2633 -1.7347 H 0 0 1.3798 0.3806 -0.7442 H 0 0 1.7362 -1.8416 -1.3890 H 0 0 -2.6191 -1.7234 0.3251 H 0 0 -1.8489 -1.7151 1.9112 H 0 0 -4.2418 -4.1823 -0.5259 H 0 0 -2.7328 -5.4110 -1.2250 H 0 0 -1.3566 -5.8657 3.3201 H 0 0 0.9190 -8.1987 2.8866 H 0 0 1.4270 -0.7800 -3.3857 H 0 0 -0.6059 -4.2528 -0.7477 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 165 > 5.39613 > -9.96697 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5327 -1.1802 1.8726 N 0 0 3.9249 0.0240 1.9869 C 0 0 3.7893 -2.2536 1.4776 C 0 0 2.6362 0.3412 1.7607 N 0 0 2.4291 -2.0272 1.2135 C 0 0 1.9392 -0.7379 1.3742 C 0 0 1.4305 -2.8781 0.8064 N 0 0 0.3549 -2.1258 0.7249 C 0 0 0.6092 -0.8198 1.0604 N 0 0 4.3633 -3.5047 1.3488 N 0 0 3.9497 8.5388 -1.5890 P 0 0 2.7452 7.8465 -0.7718 O 0 0 2.6860 7.1203 0.6670 P 0 0 1.1585 6.6203 0.8082 O 0 0 0.2268 5.7173 -0.1532 P 0 0 -0.1364 2.5254 1.3746 C 0 0 3 0 0 0 0.1566 1.4226 0.4977 O 0 0 -0.2281 1.9155 2.7608 C 0 0 3 0 0 0 -0.3953 0.2267 1.0856 C 0 0 3 0 0 0 -0.9360 0.6101 2.4653 C 0 0 3 0 0 0 0.9405 3.5930 1.2535 C 0 0 0.8303 4.2209 -0.0214 O 0 0 -1.1802 5.6481 0.6421 O 0 0 0.1125 6.2113 -1.5662 O 0 0 3.5211 5.7542 0.4440 O 0 0 3.1688 7.9618 1.8126 O 0 0 4.5179 9.6590 -0.5709 O 0 0 3.5644 9.0769 -2.9363 O 0 0 5.1284 7.4351 -1.6250 O 0 0 -0.6915 -0.3669 3.4580 O 0 0 -0.9826 2.7415 3.6276 O 0 0 4.5631 0.8417 2.3037 H 0 0 -0.6294 -2.4685 0.4356 H 0 0 5.3462 -3.6275 1.5501 H 0 0 3.8093 -4.2991 1.0582 H 0 0 -1.1029 2.9411 1.0621 H 0 0 0.7565 1.7454 3.2100 H 0 0 -1.2174 -0.1004 0.4378 H 0 0 -2.0206 0.7667 2.4109 H 0 0 1.9401 3.1510 1.3069 H 0 0 0.8488 4.3385 2.0496 H 0 0 -1.7975 6.4075 0.5780 H 0 0 3.2604 5.1528 -0.2857 H 0 0 4.8029 9.3835 0.3263 H 0 0 5.0741 6.7044 -2.2771 H 0 0 -1.0074 -0.0109 4.3057 H 0 0 -1.0865 2.2648 4.4685 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 166 > 5.41513 > -9.94797 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4940 3.2397 -6.1283 N 0 0 1.0936 2.0633 -5.8291 C 0 0 -0.1816 3.9001 -5.1433 C 0 0 1.1279 1.4113 -4.6512 N 0 0 -0.2061 3.3031 -3.8736 C 0 0 0.4552 2.0948 -3.7115 C 0 0 -0.7863 3.6974 -2.6925 N 0 0 -0.4839 2.7503 -1.8295 C 0 0 0.2692 1.7569 -2.3967 N 0 0 -0.8102 5.1040 -5.4003 N 0 0 -2.3990 -0.6975 4.1762 P 0 0 -0.8864 -0.5802 4.7266 O 0 0 0.0122 -1.6150 5.5802 P 0 0 0.4709 -2.7181 4.4924 O 0 0 1.3274 -2.6245 3.1262 P 0 0 0.4478 0.2117 0.5515 C 0 0 3 0 0 0 1.2332 0.9214 -0.4262 O 0 0 -0.7641 -0.3403 -0.1976 C 0 0 3 0 0 0 0.7874 0.5643 -1.7480 C 0 0 3 0 0 0 -0.2029 -0.5827 -1.5812 C 0 0 3 0 0 0 1.3423 -0.8325 1.2166 C 0 0 0.6982 -1.3394 2.3743 O 0 0 2.7781 -2.1099 3.6237 O 0 0 1.3547 -3.8848 2.3115 O 0 0 1.3658 -0.7816 5.8745 O 0 0 -0.6535 -2.1800 6.8003 O 0 0 -2.5033 0.5025 3.0976 O 0 0 -3.4711 -0.6917 5.2251 O 0 0 -2.3743 -2.0213 3.2488 O 0 0 -1.2193 -0.6183 -2.5628 O 0 0 -1.2882 -1.5231 0.3709 O 0 0 1.6159 1.5820 -6.6489 H 0 0 -0.7833 2.7383 -0.7909 H 0 0 -1.3071 5.5935 -4.6684 H 0 0 -0.7710 5.4997 -6.3297 H 0 0 0.1140 0.9274 1.3121 H 0 0 -1.5693 0.4027 -0.2298 H 0 0 1.6653 0.2402 -2.3176 H 0 0 0.3187 -1.5475 -1.6051 H 0 0 1.5808 -1.6508 0.5286 H 0 0 2.2920 -0.3756 1.5160 H 0 0 3.3933 -2.7545 4.0337 H 0 0 1.3637 -0.1120 6.5913 H 0 0 -2.6474 1.4172 3.4206 H 0 0 -2.4149 -2.9013 3.6802 H 0 0 -0.7874 -0.7389 -3.4255 H 0 0 -1.9829 -1.8511 -0.2252 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 167 > 5.4288 > -9.9343 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1692 -1.0323 4.9676 N 0 0 3.4787 -2.0133 4.3394 C 0 0 4.4658 0.1062 4.2764 C 0 0 3.0155 -2.0404 3.0749 N 0 0 4.0267 0.1790 2.9456 C 0 0 3.3268 -0.9035 2.4333 C 0 0 4.1612 1.1611 1.9939 N 0 0 3.5590 0.6860 0.9247 C 0 0 3.0299 -0.5583 1.1422 N 0 0 5.1712 1.1342 4.8732 N 0 0 0.2827 3.1814 -0.4452 P 0 0 -1.1110 2.9237 -1.2157 O 0 0 -1.7023 3.5497 -2.5797 P 0 0 -1.1920 2.5800 -3.7608 O 0 0 -1.0730 0.9824 -3.9409 P 0 0 1.7373 -0.9655 -2.0426 C 0 0 3 0 0 0 1.5379 -0.5259 -0.6839 O 0 0 2.3046 -2.3802 -1.9462 C 0 0 3 0 0 0 2.3029 -1.3741 0.1934 C 0 0 3 0 0 0 3.1478 -2.2962 -0.6885 C 0 0 3 0 0 0 0.4288 -0.8398 -2.8060 C 0 0 0.1255 0.5446 -2.9495 O 0 0 -2.3977 0.3952 -3.2230 O 0 0 -0.8932 0.5369 -5.3639 O 0 0 -3.2863 3.2397 -2.4838 O 0 0 -1.3829 5.0020 -2.7885 O 0 0 0.3211 2.0101 0.6683 O 0 0 0.4459 4.5639 0.1161 O 0 0 1.4352 2.7467 -1.4890 O 0 0 4.3960 -1.7065 -1.0356 O 0 0 1.2798 -3.3533 -1.7855 O 0 0 3.2722 -2.8951 4.9364 H 0 0 3.4800 1.1959 -0.0257 H 0 0 5.4746 1.0415 5.8331 H 0 0 5.3893 1.9765 4.3583 H 0 0 2.4864 -0.2857 -2.4683 H 0 0 2.8792 -2.6376 -2.8413 H 0 0 1.5656 -1.9575 0.7580 H 0 0 3.3329 -3.2655 -0.2150 H 0 0 -0.3978 -1.3076 -2.2621 H 0 0 0.5173 -1.2913 -3.7990 H 0 0 -2.5340 0.5685 -2.2675 H 0 0 -3.5916 2.3192 -2.3441 H 0 0 0.2348 1.0775 0.3769 H 0 0 1.6874 3.3691 -2.2038 H 0 0 4.9575 -1.7216 -0.2420 H 0 0 0.7229 -3.0971 -1.0314 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 168 > 5.44354 > -9.91956 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1929 -1.4052 0.4312 N 0 0 5.1372 -0.6560 0.8257 C 0 0 6.0984 -2.1046 -0.7359 C 0 0 3.9488 -0.4891 0.2155 N 0 0 4.8945 -1.9988 -1.4504 C 0 0 3.8907 -1.1986 -0.9230 C 0 0 4.4950 -2.5526 -2.6409 N 0 0 3.2788 -2.0925 -2.8401 C 0 0 2.8495 -1.2907 -1.8130 N 0 0 7.1533 -2.8760 -1.1867 N 0 0 -3.9040 1.4789 0.1335 P 0 0 -3.1308 0.4437 1.0964 O 0 0 -2.7761 0.5125 2.6692 P 0 0 -1.8153 -0.7663 2.8999 O 0 0 -2.0234 -2.3205 2.5133 P 0 0 -0.1497 -0.7556 -0.1655 C 0 0 3 0 0 0 1.2191 -0.3688 -0.3764 O 0 0 -0.7672 -0.8290 -1.5547 C 0 0 3 0 0 0 1.5773 -0.5840 -1.7558 C 0 0 3 0 0 0 0.3960 -1.3102 -2.3944 C 0 0 3 0 0 0 -0.1612 -2.0473 0.6519 C 0 0 -1.4864 -2.4303 0.9908 O 0 0 -0.8982 -3.0883 3.3858 O 0 0 -3.4183 -2.8378 2.7142 O 0 0 -1.7536 1.7595 2.7767 O 0 0 -3.9593 0.5806 3.5890 O 0 0 -4.0611 0.6981 -1.2718 O 0 0 -3.2426 2.8218 0.0138 O 0 0 -5.4126 1.5370 0.7080 O 0 0 0.2427 -0.9264 -3.7506 O 0 0 -1.8787 -1.6957 -1.6369 O 0 0 5.2677 -0.1186 1.7588 H 0 0 2.6704 -2.3090 -3.7073 H 0 0 8.0062 -2.9221 -0.6460 H 0 0 7.0816 -3.3908 -2.0538 H 0 0 -0.6396 0.0326 0.4133 H 0 0 -1.0863 0.1686 -1.8815 H 0 0 1.7553 0.3945 -2.2187 H 0 0 0.4910 -2.4018 -2.3525 H 0 0 0.4472 -1.9177 1.5543 H 0 0 0.2993 -2.8692 0.0933 H 0 0 -1.0764 -3.2679 4.3335 H 0 0 -2.1143 2.6713 2.7562 H 0 0 -4.4870 -0.1854 -1.2786 H 0 0 -5.9175 0.7014 0.8019 H 0 0 -0.5670 -1.3484 -4.0846 H 0 0 -2.1614 -1.7249 -2.5666 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 169 > 5.48856 > -9.87454 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.6757 -0.5884 -1.9193 N 0 0 -5.5986 -0.8921 -0.6019 C 0 0 -4.6040 0.0069 -2.5186 C 0 0 -4.5769 -0.6867 0.2514 N 0 0 -3.4833 0.2647 -1.7140 C 0 0 -3.5467 -0.0994 -0.3773 C 0 0 -2.2670 0.8360 -2.0000 N 0 0 -1.6041 0.8187 -0.8629 C 0 0 -2.3362 0.2650 0.1521 N 0 0 -4.6353 0.3355 -3.8608 N 0 0 4.4916 -1.6161 -0.9055 P 0 0 4.2874 -0.2483 -1.7363 O 0 0 2.9488 0.5043 -2.2311 P 0 0 2.9246 1.9037 -1.4295 O 0 0 2.8211 2.2581 0.1409 P 0 0 0.2189 0.3686 2.4001 C 0 0 3 0 0 0 -0.9374 1.0556 1.8860 O 0 0 0.1673 -1.0063 1.7542 C 0 0 3 0 0 0 -1.9326 0.0688 1.5350 C 0 0 3 0 0 0 -1.3183 -1.3064 1.7949 C 0 0 3 0 0 0 1.4777 1.1770 2.1146 C 0 0 1.7192 1.2266 0.7152 O 0 0 4.2216 1.7228 0.7459 O 0 0 2.5416 3.7059 0.4249 O 0 0 3.3157 0.9561 -3.7400 O 0 0 1.6911 -0.3076 -2.1205 O 0 0 6.0783 -1.6391 -0.5961 O 0 0 3.9815 -2.8518 -1.5879 O 0 0 3.8354 -1.3338 0.5428 O 0 0 -1.6925 -1.7411 3.1009 O 0 0 0.9540 -1.9494 2.4491 O 0 0 -6.4787 -1.3640 -0.1788 H 0 0 -0.5995 1.1926 -0.7263 H 0 0 -5.4625 0.1339 -4.4056 H 0 0 -3.8395 0.7755 -4.3029 H 0 0 0.1033 0.2937 3.4891 H 0 0 0.4997 -0.9672 0.7107 H 0 0 -2.8122 0.2618 2.1599 H 0 0 -1.6134 -2.0875 1.0876 H 0 0 2.3449 0.7186 2.5999 H 0 0 1.3582 2.2003 2.4854 H 0 0 4.4795 0.7893 0.5941 H 0 0 4.1237 1.4914 -3.8908 H 0 0 6.4832 -0.8705 -0.1409 H 0 0 2.8619 -1.3952 0.6421 H 0 0 -2.6551 -1.8801 3.0954 H 0 0 0.7736 -2.8224 2.0608 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 170 > 5.50846 > -9.85464 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0774 -0.6546 0.1566 N 0 0 5.4332 -1.3713 1.1079 C 0 0 5.3431 -0.0773 -0.8381 C 0 0 4.1141 -1.6151 1.2303 N 0 0 3.9529 -0.2704 -0.8014 C 0 0 3.4294 -1.0290 0.2360 C 0 0 2.9504 0.1624 -1.6357 N 0 0 1.8420 -0.3250 -1.1202 C 0 0 2.0773 -1.0470 0.0190 N 0 0 5.9551 0.6609 -1.8339 N 0 0 -1.2952 3.4345 -2.6815 P 0 0 -2.6776 3.6658 -1.8871 O 0 0 -3.1024 3.5546 -0.3354 P 0 0 -4.0100 2.2207 -0.2810 O 0 0 -3.7816 0.7210 -0.8294 P 0 0 -1.2548 -1.6210 0.9688 C 0 0 3 0 0 0 -0.0322 -0.8469 1.0425 O 0 0 -0.8293 -3.0828 0.8763 C 0 0 3 0 0 0 1.0888 -1.7258 0.8343 C 0 0 3 0 0 0 0.5219 -2.9853 0.1982 C 0 0 3 0 0 0 -2.0458 -1.1536 -0.2484 C 0 0 -2.5130 0.1682 0.0050 O 0 0 -5.0337 -0.0896 -0.2020 O 0 0 -3.6614 0.6123 -2.3220 O 0 0 -1.7456 3.1151 0.4265 O 0 0 -3.7685 4.7759 0.2281 O 0 0 -0.8216 1.9539 -2.2397 O 0 0 -1.3888 3.6248 -4.1676 O 0 0 -0.2245 4.4027 -1.9559 O 0 0 1.3227 -4.1252 0.4332 O 0 0 -0.6645 -3.5972 2.1981 O 0 0 6.0665 -1.8070 1.8730 H 0 0 0.8511 -0.1907 -1.5293 H 0 0 6.9600 0.7735 -1.8283 H 0 0 5.4077 1.0889 -2.5680 H 0 0 -1.8176 -1.4098 1.8853 H 0 0 -1.5336 -3.7336 0.3501 H 0 0 1.5415 -1.9291 1.8120 H 0 0 0.3859 -2.8674 -0.8836 H 0 0 -2.9031 -1.8116 -0.4232 H 0 0 -1.4276 -1.1215 -1.1503 H 0 0 -5.1783 -0.0558 0.7676 H 0 0 -1.0682 3.7979 0.6190 H 0 0 -0.7260 1.7520 -1.2848 H 0 0 -0.2040 5.3527 -2.1990 H 0 0 2.1988 -3.9523 0.0488 H 0 0 -1.5406 -3.5977 2.6203 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 171 > 5.51252 > -9.85058 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4574 -1.0720 4.7262 N 0 0 0.1498 -2.0862 4.0659 C 0 0 -0.5469 0.1455 4.1169 C 0 0 0.7050 -2.0793 2.8387 N 0 0 0.0037 0.2590 2.8311 C 0 0 0.5918 -0.8669 2.2746 C 0 0 0.0837 1.3217 1.9652 N 0 0 0.7057 0.8533 0.9041 C 0 0 1.0225 -0.4719 1.0347 N 0 0 -1.1560 1.2122 4.7505 N 0 0 -3.1477 1.3827 0.3860 P 0 0 -2.1143 2.3694 -0.3651 O 0 0 -1.6212 2.4962 -1.8957 P 0 0 -0.9594 1.0658 -2.2426 O 0 0 -0.8450 0.2575 -3.6342 P 0 0 2.2358 -1.4512 -2.1931 C 0 0 3 0 0 0 2.0759 -0.5445 -1.0820 O 0 0 1.7016 -2.8138 -1.7385 C 0 0 3 0 0 0 1.7292 -1.3066 0.0838 C 0 0 3 0 0 0 0.9633 -2.5135 -0.4457 C 0 0 3 0 0 0 1.5299 -0.8434 -3.4031 C 0 0 0.1199 -0.9954 -3.3097 O 0 0 -2.3026 -0.4309 -3.7727 O 0 0 -0.4432 1.0896 -4.8176 O 0 0 -2.9964 2.5052 -2.7460 O 0 0 -0.7253 3.6702 -2.1655 O 0 0 -4.5448 1.6229 -0.3920 O 0 0 -3.2324 1.5714 1.8719 O 0 0 -2.7085 -0.0962 -0.0929 O 0 0 -0.3814 -2.1530 -0.7392 O 0 0 2.7969 -3.6880 -1.4684 O 0 0 0.1938 -3.0303 4.5980 H 0 0 0.9449 1.4325 0.0228 H 0 0 -1.5430 1.0894 5.6762 H 0 0 -1.2242 2.1122 4.2949 H 0 0 3.3104 -1.4943 -2.4065 H 0 0 1.0817 -3.3002 -2.4973 H 0 0 2.6678 -1.6097 0.5646 H 0 0 0.9579 -3.3430 0.2681 H 0 0 1.8484 -1.3562 -4.3160 H 0 0 1.7847 0.2183 -3.4935 H 0 0 -2.6364 -0.9812 -3.0326 H 0 0 -3.6305 1.7660 -2.6294 H 0 0 -5.3622 1.2173 -0.0323 H 0 0 -1.9393 -0.5269 0.3365 H 0 0 -0.8133 -2.9325 -1.1283 H 0 0 3.3845 -3.2590 -0.8239 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 172 > 5.51678 > -9.84632 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3672 -4.4159 2.5559 N 0 0 1.4136 -4.1651 1.6279 C 0 0 3.1043 -3.3730 3.0364 C 0 0 1.0629 -2.9869 1.0777 N 0 0 2.8170 -2.0976 2.5252 C 0 0 1.8121 -1.9905 1.5747 C 0 0 3.3587 -0.8639 2.7949 N 0 0 2.6953 -0.0243 2.0289 C 0 0 1.7534 -0.6577 1.2638 N 0 0 4.0863 -3.5790 3.9873 N 0 0 5.6528 4.0713 2.3383 P 0 0 5.2052 4.1089 0.7905 O 0 0 5.3799 3.0564 -0.4183 P 0 0 4.8078 3.8163 -1.7154 O 0 0 3.4201 4.5400 -2.0982 P 0 0 0.7989 2.1998 -0.3291 C 0 0 3 0 0 0 1.5403 0.9692 -0.4265 O 0 0 0.0426 2.0921 0.9830 C 0 0 3 0 0 0 0.8344 -0.0450 0.3206 C 0 0 3 0 0 0 -0.3623 0.6307 0.9886 C 0 0 3 0 0 0 1.7538 3.3828 -0.3854 C 0 0 2.2433 3.5006 -1.7165 O 0 0 3.3034 5.7493 -1.0301 O 0 0 3.3760 4.9970 -3.5294 O 0 0 6.9759 3.0396 -0.6794 O 0 0 4.7860 1.7005 -0.1717 O 0 0 5.0466 2.6781 2.8901 O 0 0 5.2436 5.2738 3.1381 O 0 0 7.2450 3.8002 2.3129 O 0 0 -1.5147 0.4427 0.1689 O 0 0 -1.0540 2.9794 1.0385 O 0 0 0.8586 -5.0306 1.2824 H 0 0 2.8550 1.0439 1.9908 H 0 0 4.2606 -4.5132 4.3321 H 0 0 4.6311 -2.8044 4.3415 H 0 0 0.1124 2.2430 -1.1847 H 0 0 0.7093 2.3004 1.8281 H 0 0 0.5303 -0.8164 -0.3957 H 0 0 -0.6030 0.2595 1.9895 H 0 0 2.5933 3.2425 0.2993 H 0 0 1.2296 4.3091 -0.1311 H 0 0 3.3895 5.5553 -0.0726 H 0 0 7.4352 3.8878 -0.8575 H 0 0 5.2832 1.8439 2.4315 H 0 0 7.8513 4.5518 2.1412 H 0 0 -1.7172 -0.5086 0.1669 H 0 0 -1.5578 2.7702 1.8434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 173 > 5.51765 > -9.84545 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2397 3.4017 -0.7637 N 0 0 2.1180 2.8090 0.4476 C 0 0 1.8724 2.7014 -1.8757 C 0 0 1.6663 1.5739 0.7398 N 0 0 1.3870 1.3991 -1.6798 C 0 0 1.3141 0.9222 -0.3794 C 0 0 0.9469 0.4471 -2.5675 N 0 0 0.6134 -0.5866 -1.8242 C 0 0 0.8102 -0.3471 -0.4906 N 0 0 1.9792 3.2630 -3.1344 N 0 0 1.9772 -11.1315 0.3510 P 0 0 0.9468 -10.0822 -0.3101 O 0 0 1.0928 -8.5169 -0.6735 P 0 0 -0.3661 -8.0891 -1.2141 O 0 0 -0.9550 -6.6739 -1.7224 P 0 0 -0.1713 -3.4642 0.3802 C 0 0 3 0 0 0 -0.5755 -2.0882 0.2911 O 0 0 1.3384 -3.4524 0.1879 C 0 0 3 0 0 0 0.5577 -1.2552 0.6160 C 0 0 3 0 0 0 1.7318 -2.1835 0.9181 C 0 0 3 0 0 0 -0.9198 -4.2872 -0.6571 C 0 0 -0.5616 -5.6536 -0.5311 O 0 0 0.0474 -6.2603 -2.9230 O 0 0 -2.4092 -6.6903 -2.0924 O 0 0 1.1889 -7.8003 0.7725 O 0 0 2.2255 -8.1947 -1.6040 O 0 0 2.4431 -10.4504 1.7399 O 0 0 1.4202 -12.5171 0.5106 O 0 0 3.3005 -11.0610 -0.5729 O 0 0 1.7767 -2.4268 2.3234 O 0 0 1.9581 -4.6097 0.7071 O 0 0 2.4255 3.4114 1.2956 H 0 0 0.2283 -1.5243 -2.2007 H 0 0 2.3351 4.2039 -3.2337 H 0 0 1.7045 2.7416 -3.9560 H 0 0 -0.4225 -3.8390 1.3811 H 0 0 1.5882 -3.3643 -0.8763 H 0 0 0.2712 -0.6459 1.4806 H 0 0 2.7122 -1.8034 0.6150 H 0 0 -2.0009 -4.1870 -0.5115 H 0 0 -0.6981 -3.9304 -1.6693 H 0 0 -0.0588 -6.6918 -3.7974 H 0 0 0.4826 -7.9689 1.4319 H 0 0 2.8287 -9.5486 1.7200 H 0 0 3.7330 -10.1925 -0.7173 H 0 0 1.9919 -1.5835 2.7571 H 0 0 2.9196 -4.4776 0.6469 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 174 > 5.53024 > -9.83286 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0523 -1.8209 -3.8255 N 0 0 6.0522 -0.9841 -4.1907 C 0 0 6.8578 -2.6464 -2.7564 C 0 0 4.8350 -0.8323 -3.6343 N 0 0 5.6181 -2.5660 -2.1030 C 0 0 4.6874 -1.6585 -2.5869 C 0 0 5.1113 -3.2450 -1.0212 N 0 0 3.8978 -2.7636 -0.8514 C 0 0 3.5955 -1.7951 -1.7704 N 0 0 7.8473 -3.5206 -2.3475 N 0 0 -4.5088 2.3521 -0.6391 P 0 0 -3.5651 1.2571 0.0766 O 0 0 -3.8573 0.1341 1.1970 P 0 0 -2.3981 -0.4952 1.4855 O 0 0 -1.0057 0.1702 1.9620 P 0 0 0.4209 -1.3743 -0.6122 C 0 0 3 0 0 0 1.7720 -0.8818 -0.5845 O 0 0 0.4014 -2.4015 -1.7325 C 0 0 3 0 0 0 2.3506 -1.0555 -1.8964 C 0 0 3 0 0 0 1.3118 -1.7650 -2.7652 C 0 0 3 0 0 0 0.0476 -1.9596 0.7420 C 0 0 0.1066 -0.9894 1.7826 O 0 0 -0.6660 1.2341 0.7926 O 0 0 -1.0504 0.7776 3.3347 O 0 0 -4.1680 0.9899 2.5326 O 0 0 -4.9072 -0.8745 0.8352 O 0 0 -5.1792 3.1549 0.5929 O 0 0 -3.8170 3.2109 -1.6565 O 0 0 -5.7344 1.4740 -1.2233 O 0 0 0.6097 -0.8010 -3.5483 O 0 0 -0.8986 -2.6670 -2.2142 O 0 0 6.2612 -0.3511 -5.0463 H 0 0 3.2037 -3.0811 -0.0853 H 0 0 8.7257 -3.5497 -2.8468 H 0 0 7.7003 -4.1315 -1.5554 H 0 0 -0.2397 -0.5340 -0.8471 H 0 0 0.8445 -3.3453 -1.3926 H 0 0 2.5997 -0.0572 -2.2739 H 0 0 1.7310 -2.4960 -3.4630 H 0 0 0.7588 -2.7447 1.0202 H 0 0 -0.9485 -2.4118 0.7192 H 0 0 0.0456 1.8919 0.9432 H 0 0 -5.0540 1.3969 2.6388 H 0 0 -4.6508 3.8404 1.0543 H 0 0 -6.3954 1.9094 -1.8024 H 0 0 0.2963 -0.0919 -2.9622 H 0 0 -1.2729 -1.8319 -2.5424 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 175 > 5.53215 > -9.83095 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2324 -5.3276 -5.0520 N 0 0 1.0427 -4.9323 -3.7713 C 0 0 1.0963 -4.4056 -6.0479 C 0 0 0.7248 -3.7096 -3.3060 N 0 0 0.7655 -3.0954 -5.6663 C 0 0 0.6006 -2.8318 -4.3130 C 0 0 0.5596 -1.9590 -6.4101 N 0 0 0.2746 -1.0236 -5.5307 C 0 0 0.2892 -1.5006 -4.2443 N 0 0 1.2784 -4.7603 -7.3716 N 0 0 -2.3489 -0.2578 3.1941 P 0 0 -1.0211 0.2254 3.9700 O 0 0 0.4379 0.6682 3.4437 P 0 0 0.8938 -0.5004 2.4275 O 0 0 2.2214 -0.6451 1.5188 P 0 0 0.0378 -1.2693 -0.8161 C 0 0 3 0 0 0 0.8563 -1.0953 -1.9858 O 0 0 -1.3181 -1.6889 -1.3615 C 0 0 3 0 0 0 -0.0017 -0.6915 -3.0730 C 0 0 3 0 0 0 -1.4474 -0.8048 -2.5872 C 0 0 3 0 0 0 0.6594 -2.2996 0.1149 C 0 0 1.9563 -1.9231 0.5647 O 0 0 2.1420 0.6163 0.5090 O 0 0 3.5080 -0.7196 2.2895 O 0 0 0.1257 1.9196 2.4682 O 0 0 1.4253 0.9668 4.5343 O 0 0 -1.9999 -1.7670 2.7332 O 0 0 -2.7960 0.6405 2.0778 O 0 0 -3.4482 -0.4739 4.3581 O 0 0 -1.8934 0.5003 -2.2222 O 0 0 -2.3678 -1.5220 -0.4330 O 0 0 1.1635 -5.7058 -3.0205 H 0 0 0.0489 0.0084 -5.7632 H 0 0 1.1758 -4.0751 -8.1078 H 0 0 1.5152 -5.7148 -7.6052 H 0 0 -0.0347 -0.3021 -0.3065 H 0 0 -1.2986 -2.7394 -1.6724 H 0 0 0.2648 0.3426 -3.3233 H 0 0 -2.1450 -1.1963 -3.3340 H 0 0 0.7865 -3.2519 -0.4103 H 0 0 0.0221 -2.4873 0.9838 H 0 0 2.4416 1.4949 0.8257 H 0 0 -0.5075 1.7968 1.7291 H 0 0 -1.7124 -2.4157 3.4102 H 0 0 -3.9107 0.3093 4.7254 H 0 0 -2.8084 0.4139 -1.9046 H 0 0 -2.3277 -0.6134 -0.0896 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 176 > 5.54416 > -9.81894 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1857 0.6868 2.1830 N 0 0 2.0295 0.0238 2.4165 C 0 0 3.7450 0.6078 0.9417 C 0 0 1.3089 -0.7351 1.5699 N 0 0 3.0692 -0.1630 -0.0175 C 0 0 1.8854 -0.7819 0.3590 C 0 0 3.3703 -0.4513 -1.3250 N 0 0 2.4001 -1.2407 -1.7319 C 0 0 1.4526 -1.4450 -0.7610 N 0 0 4.9282 1.2625 0.6553 N 0 0 0.0469 3.0825 -0.5950 P 0 0 -1.1909 3.4861 0.3571 O 0 0 -1.8573 2.7696 1.6411 P 0 0 -2.4504 1.3874 1.0518 O 0 0 -3.0429 0.0906 1.8139 P 0 0 -2.0289 -2.2924 -0.5236 C 0 0 3 0 0 0 -0.7525 -1.8601 -0.0020 O 0 0 -1.7462 -2.9155 -1.8944 C 0 0 3 0 0 0 0.2941 -2.3101 -0.8796 C 0 0 3 0 0 0 -0.3662 -2.4054 -2.2531 C 0 0 3 0 0 0 -2.9479 -1.0744 -0.5928 C 0 0 -3.6140 -0.8731 0.6504 O 0 0 -1.7224 -0.6655 2.3561 O 0 0 -4.0397 0.4150 2.8893 O 0 0 -0.5815 2.3005 2.5155 O 0 0 -2.8478 3.6190 2.3818 O 0 0 -0.4393 1.7259 -1.3235 O 0 0 1.3671 2.9820 0.1111 O 0 0 0.0138 4.1784 -1.7818 O 0 0 -0.4883 -1.1346 -2.8822 O 0 0 -1.6766 -4.3340 -1.7571 O 0 0 1.6303 0.1189 3.4205 H 0 0 2.3351 -1.6881 -2.7143 H 0 0 5.3841 1.8081 1.3738 H 0 0 5.3407 1.2033 -0.2658 H 0 0 -2.4312 -3.0294 0.1810 H 0 0 -2.5079 -2.6840 -2.6451 H 0 0 0.6101 -3.3011 -0.5295 H 0 0 0.1841 -3.0707 -2.9255 H 0 0 -3.7414 -1.2392 -1.3282 H 0 0 -2.4119 -0.1658 -0.8730 H 0 0 -1.8252 -1.3955 3.0029 H 0 0 -0.7315 1.9268 3.4098 H 0 0 -1.2844 1.7366 -1.8211 H 0 0 0.7591 4.2093 -2.4187 H 0 0 -0.7394 -0.4797 -2.2107 H 0 0 -2.5608 -4.6440 -1.4963 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 177 > 5.54825 > -9.81485 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4753 1.2983 -0.4644 N 0 0 2.2169 1.1100 -0.9254 C 0 0 4.1477 0.2316 0.0540 C 0 0 1.4865 -0.0213 -0.9450 N 0 0 3.4791 -1.0025 0.0643 C 0 0 2.1852 -1.0472 -0.4365 C 0 0 3.8751 -2.2454 0.4944 N 0 0 2.8484 -3.0315 0.2558 C 0 0 1.7970 -2.3536 -0.3076 N 0 0 5.4334 0.3736 0.5408 N 0 0 -0.6514 3.6593 0.6162 P 0 0 -1.6145 3.3002 1.8611 O 0 0 -3.2014 3.0016 1.8915 P 0 0 -3.3105 1.5018 1.3003 O 0 0 -2.8226 0.0781 1.8870 P 0 0 -1.5916 -2.0239 -0.9395 C 0 0 3 0 0 0 -0.5187 -2.2108 0.0002 O 0 0 -0.9198 -1.9802 -2.3002 C 0 0 3 0 0 0 0.5265 -2.9540 -0.6555 C 0 0 3 0 0 0 0.1577 -3.0365 -2.1397 C 0 0 3 0 0 0 -2.3613 -0.7606 -0.5860 C 0 0 -2.9971 -0.9703 0.6703 O 0 0 -1.2242 0.2456 2.0701 O 0 0 -3.5331 -0.3345 3.1450 O 0 0 -3.5199 2.8150 3.4651 O 0 0 -4.0550 4.0164 1.1900 O 0 0 -0.9223 5.2262 0.3329 O 0 0 -0.8327 2.7713 -0.5798 O 0 0 0.8293 3.6382 1.2622 O 0 0 1.2438 -2.8488 -3.0269 O 0 0 -1.8143 -2.3262 -3.3419 O 0 0 1.7361 1.9902 -1.3367 H 0 0 2.8075 -4.0908 0.4706 H 0 0 5.9284 -0.4175 0.9291 H 0 0 5.8805 1.2801 0.5147 H 0 0 -2.2591 -2.8915 -0.8528 H 0 0 -0.4866 -1.0005 -2.5271 H 0 0 0.5158 -3.9622 -0.2235 H 0 0 -0.2581 -4.0280 -2.3570 H 0 0 -3.1413 -0.5550 -1.3252 H 0 0 -1.6951 0.1050 -0.5358 H 0 0 -0.6751 0.5518 1.3179 H 0 0 -3.5948 3.6121 4.0312 H 0 0 -0.5228 5.6410 -0.4610 H 0 0 1.0105 4.1921 2.0507 H 0 0 1.5268 -1.9203 -2.9768 H 0 0 -2.5244 -1.6624 -3.3521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 178 > 5.5536 > -9.8095 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.7156 -1.9968 -3.2572 N 0 0 -3.7086 -1.1852 -3.6582 C 0 0 -4.8605 -2.2510 -1.9243 C 0 0 -2.7812 -0.5599 -2.9079 N 0 0 -3.9421 -1.6438 -1.0533 C 0 0 -2.9592 -0.8368 -1.6067 C 0 0 -3.8151 -1.6889 0.3142 N 0 0 -2.7788 -0.9250 0.5878 C 0 0 -2.2226 -0.3876 -0.5422 N 0 0 -5.8727 -3.0737 -1.4661 N 0 0 2.6267 0.0740 -2.8599 P 0 0 2.2544 -1.0339 -1.7496 O 0 0 3.0017 -1.4736 -0.3885 P 0 0 3.0772 -0.1026 0.4607 O 0 0 3.1346 0.1968 2.0455 P 0 0 0.2585 1.1680 1.1752 C 0 0 3 0 0 0 -0.0965 0.0533 0.3412 O 0 0 -0.9354 2.1059 1.1244 C 0 0 3 0 0 0 -1.0748 0.4962 -0.6199 C 0 0 3 0 0 0 -1.3493 1.9711 -0.3261 C 0 0 3 0 0 0 0.5919 0.6895 2.5826 C 0 0 1.6784 -0.2322 2.6000 O 0 0 4.1073 -0.9643 2.6140 O 0 0 3.5692 1.5891 2.4029 O 0 0 1.8768 -2.3432 0.3811 O 0 0 4.3178 -2.1696 -0.5721 O 0 0 1.4491 -0.0786 -3.9572 O 0 0 4.0118 -0.0377 -3.4270 O 0 0 2.2992 1.4924 -2.1593 O 0 0 -2.6948 2.3464 -0.5431 O 0 0 -0.5551 3.4296 1.4473 O 0 0 -3.6412 -1.0173 -4.7276 H 0 0 -2.3936 -0.7292 1.5789 H 0 0 -6.5123 -3.4947 -2.1261 H 0 0 -5.9743 -3.2629 -0.4781 H 0 0 1.1374 1.6472 0.7279 H 0 0 -1.7411 1.7964 1.8001 H 0 0 -0.6344 0.3765 -1.6154 H 0 0 -0.7172 2.6039 -0.9621 H 0 0 -0.2647 0.1629 3.0156 H 0 0 0.8369 1.5319 3.2375 H 0 0 3.8883 -1.9008 2.4220 H 0 0 1.7168 -3.2679 0.0969 H 0 0 0.5152 -0.0119 -3.6648 H 0 0 2.9442 1.8657 -1.5212 H 0 0 -2.7927 3.2697 -0.2547 H 0 0 -1.3299 3.9997 1.3062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 179 > 5.59738 > -9.76572 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4581 3.5149 1.8008 N 0 0 2.9002 2.2820 1.8218 C 0 0 2.9499 4.4478 0.9454 C 0 0 1.8710 1.8117 1.0924 N 0 0 1.8698 4.0566 0.1388 C 0 0 1.3990 2.7568 0.2656 C 0 0 1.1460 4.7447 -0.8043 N 0 0 0.2532 3.8841 -1.2426 C 0 0 0.3654 2.6629 -0.6271 N 0 0 3.4857 5.7204 0.8860 N 0 0 -1.3679 -3.0229 -3.4792 P 0 0 -1.8616 -4.3010 -2.6273 O 0 0 -1.8192 -4.6242 -1.0452 P 0 0 -0.2626 -4.4335 -0.6669 O 0 0 0.5026 -4.1890 0.7319 P 0 0 -0.2786 -0.6715 -0.1613 C 0 0 3 0 0 0 0.3277 0.3377 -0.9822 O 0 0 -1.0581 0.0827 0.9038 C 0 0 3 0 0 0 -0.4878 1.5244 -0.9101 C 0 0 3 0 0 0 -1.6022 1.2454 0.1006 C 0 0 3 0 0 0 0.7843 -1.6104 0.3855 C 0 0 0.1737 -2.6563 1.1287 O 0 0 -0.3578 -5.0468 1.7992 O 0 0 1.9651 -4.5297 0.7080 O 0 0 -2.5483 -3.3450 -0.3804 O 0 0 -2.4102 -5.9495 -0.6637 O 0 0 -2.4215 -1.8603 -3.0885 O 0 0 0.0702 -2.6417 -3.2803 O 0 0 -1.7582 -3.3739 -5.0072 O 0 0 -1.9186 2.3578 0.9144 O 0 0 -2.1107 -0.6916 1.4471 O 0 0 3.3430 1.5800 2.5201 H 0 0 -0.4950 4.0862 -1.9970 H 0 0 4.2641 5.9629 1.4835 H 0 0 3.1076 6.4115 0.2522 H 0 0 -0.9689 -1.2482 -0.7873 H 0 0 -0.4258 0.4355 1.7256 H 0 0 -0.9157 1.6827 -1.9072 H 0 0 -2.5172 0.9485 -0.4274 H 0 0 1.3824 -2.0168 -0.4385 H 0 0 1.4800 -1.0787 1.0427 H 0 0 -1.3199 -4.8754 1.8814 H 0 0 -2.7297 -3.3482 0.5833 H 0 0 -3.3801 -2.0302 -3.2075 H 0 0 -1.1748 -3.9727 -5.5201 H 0 0 -2.5608 2.0587 1.5805 H 0 0 -1.7107 -1.4716 1.8680 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 180 > 5.60134 > -9.76176 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6513 -2.4931 2.9560 N 0 0 4.3153 -2.4786 2.7394 C 0 0 6.4891 -2.3690 1.8865 C 0 0 3.6534 -2.3548 1.5739 N 0 0 5.8955 -2.2333 0.6215 C 0 0 4.5090 -2.2346 0.5479 C 0 0 6.4464 -2.0933 -0.6289 N 0 0 5.4195 -2.0147 -1.4468 C 0 0 4.2211 -2.0929 -0.7830 N 0 0 7.8611 -2.3790 2.0564 N 0 0 -4.2942 2.9302 3.3512 P 0 0 -3.4999 1.6814 2.7062 O 0 0 -3.9171 0.6599 1.5274 P 0 0 -2.6813 -0.3782 1.4871 O 0 0 -2.4278 -1.6969 0.5888 P 0 0 0.8112 -1.9354 -0.4479 C 0 0 3 0 0 0 2.0386 -1.2162 -0.6498 O 0 0 1.1804 -3.4076 -0.5340 C 0 0 3 0 0 0 2.9242 -2.0447 -1.4313 C 0 0 3 0 0 0 2.2153 -3.3849 -1.6402 C 0 0 3 0 0 0 0.1768 -1.5222 0.8724 C 0 0 -1.0096 -2.2597 1.1245 O 0 0 -3.4920 -2.7590 1.1848 O 0 0 -2.5294 -1.4776 -0.8921 O 0 0 -5.1135 -0.2069 2.1830 O 0 0 -4.2437 1.2999 0.2105 O 0 0 -3.2167 3.5827 4.3629 O 0 0 -5.6221 2.5928 3.9615 O 0 0 -4.3590 3.9985 2.1395 O 0 0 3.0665 -4.5136 -1.6156 O 0 0 0.0614 -4.2011 -0.8827 O 0 0 3.6964 -2.5804 3.6243 H 0 0 5.4811 -1.9042 -2.5211 H 0 0 8.2489 -2.4775 2.9847 H 0 0 8.4808 -2.2865 1.2629 H 0 0 0.1284 -1.6766 -1.2671 H 0 0 1.5987 -3.7878 0.4041 H 0 0 3.0672 -1.5421 -2.3954 H 0 0 1.7128 -3.3854 -2.6156 H 0 0 -0.0353 -0.4469 0.8746 H 0 0 0.8677 -1.6972 1.7036 H 0 0 -3.5989 -3.6233 0.7335 H 0 0 -6.0087 0.1898 2.2416 H 0 0 -3.0726 3.1632 5.2377 H 0 0 -4.8861 4.8172 2.2578 H 0 0 3.4119 -4.6203 -0.7134 H 0 0 0.3837 -5.1057 -1.0352 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 181 > 5.62206 > -9.74104 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4809 3.3390 1.2557 N 0 0 3.9018 2.1216 1.1354 C 0 0 3.8014 4.4331 0.8069 C 0 0 2.6996 1.8085 0.6155 N 0 0 2.5337 4.2135 0.2449 C 0 0 2.0631 2.9085 0.1855 C 0 0 1.6148 5.0849 -0.2869 N 0 0 0.6059 4.3291 -0.6611 C 0 0 0.8278 3.0007 -0.3978 N 0 0 4.3497 5.6981 0.9081 N 0 0 -5.3920 -2.9288 -1.3062 P 0 0 -3.7956 -2.8722 -1.0793 O 0 0 -2.6505 -3.9893 -1.2951 P 0 0 -1.3251 -3.2635 -0.7294 O 0 0 0.1941 -3.7807 -0.5566 P 0 0 0.1708 -0.3680 -0.5680 C 0 0 3 0 0 0 0.5926 0.8202 -1.2571 O 0 0 -0.2652 0.0980 0.8125 C 0 0 3 0 0 0 -0.1188 1.9421 -0.6952 C 0 0 3 0 0 0 -0.9388 1.4149 0.4845 C 0 0 3 0 0 0 1.2970 -1.3917 -0.5591 C 0 0 0.9429 -2.5509 0.1797 O 0 0 0.0702 -4.8859 0.6180 O 0 0 0.8379 -4.2797 -1.8170 O 0 0 -2.9846 -5.0959 -0.1652 O 0 0 -2.5293 -4.5230 -2.6917 O 0 0 -5.5485 -3.0929 -2.9062 O 0 0 -6.0971 -3.9759 -0.4944 O 0 0 -5.8915 -1.4178 -1.0287 O 0 0 -0.9639 2.2927 1.5931 O 0 0 -1.1568 -0.8090 1.4347 O 0 0 4.4858 1.2872 1.5085 H 0 0 -0.3059 4.6840 -1.1222 H 0 0 3.8441 6.5077 0.5748 H 0 0 5.2656 5.8146 1.3198 H 0 0 -0.6858 -0.7836 -1.1125 H 0 0 0.5840 0.2519 1.4867 H 0 0 -0.7884 2.3208 -1.4767 H 0 0 -1.9765 1.2479 0.1700 H 0 0 2.1974 -0.9652 -0.1042 H 0 0 1.5765 -1.6632 -1.5834 H 0 0 0.8585 -5.4228 0.8463 H 0 0 -3.7215 -5.7244 -0.3211 H 0 0 -5.1108 -2.4417 -3.4946 H 0 0 -6.8547 -1.2356 -0.9959 H 0 0 -1.4193 1.8332 2.3191 H 0 0 -1.9009 -0.9696 0.8297 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 182 > 5.70665 > -9.65645 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0612 0.2407 3.5216 N 0 0 -1.5087 0.8609 2.4531 C 0 0 -1.5509 -0.9615 3.9168 C 0 0 -0.4846 0.4521 1.6814 N 0 0 -0.4770 -1.4764 3.1737 C 0 0 -0.0155 -0.7348 2.0973 C 0 0 0.2534 -2.6294 3.3089 N 0 0 1.1419 -2.5899 2.3380 C 0 0 1.0096 -1.4747 1.5553 N 0 0 -2.0785 -1.6313 5.0050 N 0 0 -1.5937 4.7739 -1.3804 P 0 0 -0.3965 3.8621 -1.9615 O 0 0 0.3333 2.5485 -1.3731 P 0 0 -0.7938 1.3938 -1.4202 O 0 0 -1.5721 0.7077 -2.6562 P 0 0 1.1636 -1.3403 -1.8408 C 0 0 3 0 0 0 0.9091 -0.6337 -0.6162 O 0 0 1.8957 -2.6101 -1.4240 C 0 0 3 0 0 0 1.8176 -1.0759 0.4125 C 0 0 3 0 0 0 2.7124 -2.1351 -0.2396 C 0 0 3 0 0 0 -0.1538 -1.5654 -2.5704 C 0 0 -0.5565 -0.3903 -3.2669 O 0 0 -2.7540 -0.1315 -1.9396 O 0 0 -2.0725 1.7000 -3.6679 O 0 0 1.3640 2.1353 -2.5482 O 0 0 0.9751 2.7433 -0.0303 O 0 0 -2.7877 3.7226 -1.0908 O 0 0 -1.9920 5.9230 -2.2604 O 0 0 -1.1124 5.2057 0.1001 O 0 0 3.8934 -1.4998 -0.7315 O 0 0 0.9974 -3.6353 -1.0189 O 0 0 -1.9511 1.8138 2.1832 H 0 0 1.8917 -3.3494 2.1712 H 0 0 -2.8525 -1.2260 5.5136 H 0 0 -1.6990 -2.5216 5.2970 H 0 0 1.8254 -0.6990 -2.4356 H 0 0 2.5065 -3.0001 -2.2441 H 0 0 2.3964 -0.2058 0.7448 H 0 0 3.0295 -2.9458 0.4184 H 0 0 -0.9432 -1.8864 -1.8864 H 0 0 -0.0298 -2.3419 -3.3319 H 0 0 -2.5439 -0.7183 -1.1829 H 0 0 1.0195 2.0016 -3.4568 H 0 0 -2.6099 2.9512 -0.5116 H 0 0 -0.4788 5.9483 0.1948 H 0 0 4.3879 -1.1707 0.0385 H 0 0 0.3713 -3.2631 -0.3759 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 183 > 5.74669 > -9.61641 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8856 -4.1273 5.7921 N 0 0 1.0760 -2.7913 5.9041 C 0 0 0.2740 -4.6104 4.6720 C 0 0 0.7372 -1.8168 5.0384 N 0 0 -0.1197 -3.6737 3.7039 C 0 0 0.1379 -2.3340 3.9545 C 0 0 -0.7415 -3.8258 2.4882 N 0 0 -0.8568 -2.6060 2.0072 C 0 0 -0.3448 -1.6657 2.8605 N 0 0 0.0596 -5.9663 4.5106 N 0 0 1.4027 4.3540 -5.3081 P 0 0 -0.1920 4.2880 -5.0785 O 0 0 -1.0910 3.5624 -3.9520 P 0 0 -0.6032 2.0247 -3.9608 O 0 0 -1.0262 0.7543 -3.0600 P 0 0 -1.0393 1.0898 0.8572 C 0 0 3 0 0 0 -1.4494 0.1881 1.9075 O 0 0 0.4090 1.4655 1.1605 C 0 0 3 0 0 0 -0.2893 -0.2297 2.6518 C 0 0 3 0 0 0 0.9256 0.2196 1.8524 C 0 0 3 0 0 0 -1.2169 0.3796 -0.4810 C 0 0 -0.8953 1.2733 -1.5352 O 0 0 -2.6221 0.6390 -3.2972 O 0 0 -0.2619 -0.5002 -3.3709 O 0 0 -0.5046 4.1440 -2.5618 O 0 0 -2.5700 3.7507 -4.1265 O 0 0 1.8020 2.8401 -5.7116 O 0 0 2.1883 4.9111 -4.1568 O 0 0 1.5846 5.1653 -6.6932 O 0 0 2.0476 0.4893 2.6684 O 0 0 0.4275 2.5840 2.0481 O 0 0 1.5675 -2.4641 6.8140 H 0 0 -1.2986 -2.3527 1.0535 H 0 0 0.3584 -6.6091 5.2313 H 0 0 -0.3923 -6.3216 3.6789 H 0 0 -1.6889 1.9721 0.8945 H 0 0 0.9975 1.7435 0.2821 H 0 0 -0.3360 0.2463 3.6385 H 0 0 1.2111 -0.5291 1.1034 H 0 0 -2.2540 0.0440 -0.5917 H 0 0 -0.5812 -0.5093 -0.5506 H 0 0 -3.1838 1.4251 -3.1283 H 0 0 0.4560 4.0617 -2.3814 H 0 0 1.3403 2.4132 -6.4643 H 0 0 1.5204 6.1439 -6.6811 H 0 0 2.2748 -0.3327 3.1354 H 0 0 -0.1412 2.3851 2.8107 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 184 > 5.74707 > -9.61603 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8681 -4.9101 1.0714 N 0 0 -2.5391 -3.9735 0.3600 C 0 0 -0.7295 -4.5434 1.7281 C 0 0 -2.2404 -2.6714 0.1895 N 0 0 -0.3300 -3.2026 1.6151 C 0 0 -1.1142 -2.3549 0.8472 C 0 0 0.7406 -2.5217 2.1430 N 0 0 0.6107 -1.2866 1.7063 C 0 0 -0.4918 -1.1362 0.9091 N 0 0 -0.0113 -5.4634 2.4686 N 0 0 0.8477 6.1678 6.2471 P 0 0 1.6673 5.6293 4.9664 O 0 0 2.1128 4.1390 4.5391 P 0 0 2.9672 4.3359 3.1849 O 0 0 2.5703 4.9142 1.7312 P 0 0 0.0410 2.1868 0.4652 C 0 0 3 0 0 0 0.2005 0.8770 -0.1019 O 0 0 -0.9012 1.9996 1.6456 C 0 0 3 0 0 0 -0.9476 0.0773 0.2518 C 0 0 3 0 0 0 -1.8542 0.9385 1.1297 C 0 0 3 0 0 0 1.4008 2.7541 0.8438 C 0 0 1.2509 4.0937 1.2865 O 0 0 1.9946 6.3907 2.0551 O 0 0 3.6914 4.9042 0.7322 O 0 0 3.2358 3.7510 5.6356 O 0 0 0.9849 3.1549 4.4348 O 0 0 0.6613 7.7435 5.9409 O 0 0 1.4871 5.8560 7.5687 O 0 0 -0.6406 5.5675 6.0624 O 0 0 -2.8819 1.5150 0.3257 O 0 0 -1.5482 3.1903 2.0401 O 0 0 -3.4372 -4.3208 -0.1394 H 0 0 1.2830 -0.4715 1.9361 H 0 0 -0.3323 -6.4204 2.5242 H 0 0 0.8329 -5.1896 2.9529 H 0 0 -0.4155 2.8403 -0.2893 H 0 0 -0.3535 1.6006 2.5070 H 0 0 -1.4342 -0.2208 -0.6840 H 0 0 -2.3510 0.3921 1.9370 H 0 0 2.0690 2.7322 -0.0241 H 0 0 1.8729 2.1549 1.6302 H 0 0 1.2660 6.4843 2.7048 H 0 0 4.0014 4.3509 5.7621 H 0 0 0.2507 8.0157 5.0927 H 0 0 -1.2913 5.6820 6.7874 H 0 0 -2.4707 1.9492 -0.4403 H 0 0 -2.0690 3.5131 1.2852 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 185 > 5.77362 > -9.58948 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6872 -2.2075 -2.9037 N 0 0 -0.1488 -1.9568 -1.6884 C 0 0 -1.8751 -1.6213 -3.2236 C 0 0 -0.6216 -1.1706 -0.7019 N 0 0 -2.4653 -0.7974 -2.2527 C 0 0 -1.7972 -0.6238 -1.0471 C 0 0 -3.6402 -0.0882 -2.2633 N 0 0 -3.6932 0.4975 -1.0879 C 0 0 -2.6025 0.2007 -0.3075 N 0 0 -2.4647 -1.8425 -4.4540 N 0 0 0.9726 2.1803 -2.8219 P 0 0 1.5209 0.9248 -1.9666 O 0 0 3.0270 0.4905 -1.5782 P 0 0 3.5473 1.6608 -0.6001 O 0 0 3.0569 2.1753 0.8475 P 0 0 -0.6094 1.6716 2.1425 C 0 0 3 0 0 0 -1.4177 1.7744 0.9598 O 0 0 -0.5237 0.1791 2.4037 C 0 0 3 0 0 0 -2.4049 0.7205 1.0281 C 0 0 3 0 0 0 -1.9631 -0.2333 2.1481 C 0 0 3 0 0 0 0.7166 2.3948 1.9708 C 0 0 1.4748 1.8367 0.9070 O 0 0 3.7106 1.1056 1.8695 O 0 0 3.4178 3.6039 1.1388 O 0 0 2.8198 -0.7743 -0.5940 O 0 0 3.9167 0.2199 -2.7563 O 0 0 -0.6289 2.0937 -2.6258 O 0 0 1.4259 2.2227 -4.2510 O 0 0 1.3815 3.4645 -1.9297 O 0 0 -2.0931 -1.6030 1.8302 O 0 0 -0.1271 -0.0824 3.7361 O 0 0 0.7914 -2.4573 -1.4841 H 0 0 -4.4901 1.1447 -0.7468 H 0 0 -2.0082 -2.4439 -5.1259 H 0 0 -3.3463 -1.4069 -4.6891 H 0 0 -1.1498 2.1696 2.9597 H 0 0 0.1680 -0.3292 1.7247 H 0 0 -3.3480 1.1935 1.3309 H 0 0 -2.5710 -0.0519 3.0439 H 0 0 1.2978 2.3433 2.8979 H 0 0 0.5378 3.4466 1.7252 H 0 0 3.5417 0.1499 1.7300 H 0 0 2.2150 -0.6841 0.1727 H 0 0 -1.2034 2.7049 -3.1339 H 0 0 2.3103 3.7792 -1.9490 H 0 0 -1.7163 -2.1126 2.5674 H 0 0 -0.1882 -1.0423 3.8774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 186 > 5.79467 > -9.56843 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.5030 -2.2756 -1.7121 N 0 0 5.4998 -2.0092 -2.5817 C 0 0 6.1975 -2.4579 -0.3946 C 0 0 4.1808 -1.8914 -2.3355 N 0 0 4.8459 -2.3558 -0.0317 C 0 0 3.9256 -2.0796 -1.0316 C 0 0 4.2153 -2.4780 1.1833 N 0 0 2.9394 -2.2778 0.9291 C 0 0 2.7120 -2.0369 -0.3991 N 0 0 7.1874 -2.7299 0.5309 N 0 0 -3.4931 4.7053 0.5804 P 0 0 -4.1147 3.8822 1.8239 O 0 0 -5.1552 2.6491 1.8879 P 0 0 -4.2957 1.3869 1.3682 O 0 0 -2.9793 0.6530 1.9442 P 0 0 -0.8057 -1.4962 -0.4555 C 0 0 3 0 0 0 0.3681 -2.3053 -0.2549 O 0 0 -0.3939 -0.2958 -1.3177 C 0 0 3 0 0 0 1.4420 -1.7623 -1.0378 C 0 0 3 0 0 0 1.1208 -0.2855 -1.2415 C 0 0 3 0 0 0 -1.3544 -1.1165 0.9144 C 0 0 -2.5330 -0.3435 0.7532 O 0 0 -1.8505 1.8112 1.9209 O 0 0 -3.1671 -0.0051 3.2805 O 0 0 -5.3095 2.3801 3.4747 O 0 0 -6.4485 2.8814 1.1635 O 0 0 -4.7975 5.2612 -0.1950 O 0 0 -2.4931 5.7525 0.9727 O 0 0 -2.9294 3.5539 -0.4037 O 0 0 1.5331 0.5107 -0.1363 O 0 0 -0.7996 -0.5189 -2.6675 O 0 0 5.8006 -1.8728 -3.6149 H 0 0 2.1481 -2.2917 1.6661 H 0 0 8.1497 -2.7953 0.2283 H 0 0 6.9595 -2.8656 1.5066 H 0 0 -1.5506 -2.1064 -0.9806 H 0 0 -0.8498 0.6434 -0.9910 H 0 0 1.4317 -2.3003 -1.9938 H 0 0 1.6031 0.1116 -2.1399 H 0 0 -0.6132 -0.5656 1.5017 H 0 0 -1.6012 -2.0181 1.4858 H 0 0 -1.6745 2.2829 1.0792 H 0 0 -5.9773 1.7308 3.7818 H 0 0 -4.6753 5.8907 -0.9370 H 0 0 -2.4056 3.8172 -1.1901 H 0 0 1.2294 0.0876 0.6830 H 0 0 -0.4361 -1.3707 -2.9628 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 187 > 5.80966 > -9.55344 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1650 2.6390 -3.4968 N 0 0 -2.2146 1.3307 -3.1510 C 0 0 -1.1238 3.3959 -3.0456 C 0 0 -1.3531 0.6261 -2.3922 N 0 0 -0.1663 2.7532 -2.2451 C 0 0 -0.3453 1.4041 -1.9690 C 0 0 0.9777 3.2228 -1.6471 N 0 0 1.4850 2.1839 -1.0204 C 0 0 0.7200 1.0570 -1.1830 N 0 0 -1.0275 4.7367 -3.3695 N 0 0 -1.9269 -5.4692 -4.3770 P 0 0 -2.4064 -6.5872 -3.3168 O 0 0 -1.8278 -7.0113 -1.8719 P 0 0 -2.8197 -6.3066 -0.8135 O 0 0 -3.1788 -4.7723 -0.4728 P 0 0 -0.2458 -2.1612 -0.3749 C 0 0 3 0 0 0 -0.1550 -0.7786 -0.0030 O 0 0 0.4204 -2.2492 -1.7381 C 0 0 3 0 0 0 1.0361 -0.2348 -0.6079 C 0 0 3 0 0 0 1.5869 -1.2982 -1.5628 C 0 0 3 0 0 0 -1.6970 -2.6165 -0.3585 C 0 0 -1.7559 -4.0142 -0.5984 O 0 0 -4.0005 -4.2774 -1.7742 O 0 0 -3.8960 -4.5719 0.8305 O 0 0 -2.2442 -8.5704 -1.7568 O 0 0 -0.3685 -6.7406 -1.6533 O 0 0 -0.5092 -6.0340 -4.9097 O 0 0 -1.8794 -4.0679 -3.8432 O 0 0 -2.9104 -5.6685 -5.6431 O 0 0 2.0253 -0.7936 -2.8095 O 0 0 0.8570 -3.5660 -2.0181 O 0 0 -3.0630 0.7770 -3.5380 H 0 0 2.3968 2.1870 -0.4385 H 0 0 -0.2543 5.2945 -3.0332 H 0 0 -1.7383 5.1640 -3.9478 H 0 0 0.3190 -2.7541 0.3573 H 0 0 -0.2426 -1.9219 -2.5464 H 0 0 1.7528 -0.0612 0.2039 H 0 0 2.4323 -1.8226 -1.1002 H 0 0 -2.1463 -2.3931 0.6156 H 0 0 -2.2853 -2.0878 -1.1163 H 0 0 -4.9406 -4.5413 -1.8671 H 0 0 -1.7033 -9.2416 -2.2250 H 0 0 -0.4695 -6.9417 -5.2789 H 0 0 -2.8680 -5.0244 -6.3818 H 0 0 2.7494 -0.1687 -2.6338 H 0 0 1.3576 -3.5353 -2.8511 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 188 > 5.85019 > -9.51291 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.7963 -1.4985 -0.7379 N 0 0 -6.0108 -2.1304 0.1663 C 0 0 -6.3386 -0.3487 -1.3133 C 0 0 -4.7877 -1.7814 0.6094 N 0 0 -5.0700 0.1025 -0.9188 C 0 0 -4.3791 -0.6465 0.0215 C 0 0 -4.3308 1.1958 -1.3007 N 0 0 -3.2128 1.1121 -0.6106 C 0 0 -3.1953 0.0171 0.2100 N 0 0 -7.1015 0.3306 -2.2443 N 0 0 5.7134 -1.3317 -1.9193 P 0 0 6.0896 0.2064 -1.6045 O 0 0 5.1547 1.4835 -1.2871 P 0 0 4.5055 1.1574 0.1523 O 0 0 3.2974 1.8567 0.9598 P 0 0 0.0344 0.4707 1.0499 C 0 0 3 0 0 0 -1.3186 0.7315 1.4576 O 0 0 -0.0650 -0.5934 -0.0333 C 0 0 3 0 0 0 -2.1317 -0.4086 1.1059 C 0 0 3 0 0 0 -1.2046 -1.4487 0.4814 C 0 0 3 0 0 0 0.6950 1.7641 0.5940 C 0 0 1.9899 1.4964 0.0847 O 0 0 3.1639 0.9330 2.2804 O 0 0 3.4969 3.3183 1.2368 O 0 0 6.2146 2.6608 -0.9668 O 0 0 4.1631 1.8137 -2.3644 O 0 0 4.7653 -1.7679 -0.6837 O 0 0 6.8925 -2.2356 -2.1334 O 0 0 4.6891 -1.2672 -3.1671 O 0 0 -0.7339 -2.3217 1.5068 O 0 0 1.1401 -1.3115 -0.1962 O 0 0 -6.4241 -3.0395 0.5897 H 0 0 -2.3926 1.8138 -0.6722 H 0 0 -8.0106 -0.0277 -2.5030 H 0 0 -6.7589 1.1814 -2.6698 H 0 0 0.5838 0.0754 1.9133 H 0 0 -0.3408 -0.1386 -0.9926 H 0 0 -2.6078 -0.7637 2.0270 H 0 0 -1.6578 -2.0669 -0.2995 H 0 0 0.7405 2.4842 1.4190 H 0 0 0.1073 2.2401 -0.1983 H 0 0 3.0585 -0.0360 2.1704 H 0 0 6.8921 2.5123 -0.2734 H 0 0 3.9615 -1.2388 -0.4929 H 0 0 5.0505 -1.1510 -4.0715 H 0 0 -1.5012 -2.8182 1.8395 H 0 0 0.9638 -2.0398 -0.8159 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 189 > 5.88615 > -9.47695 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.6121 0.4414 3.5051 N 0 0 -5.4709 0.1379 4.1677 C 0 0 -6.5206 1.0425 2.2834 C 0 0 -4.1956 0.3478 3.7884 N 0 0 -5.2310 1.3061 1.7952 C 0 0 -4.1508 0.9380 2.5837 C 0 0 -4.7988 1.8905 0.6288 N 0 0 -3.4847 1.8804 0.7064 C 0 0 -3.0424 1.3085 1.8690 N 0 0 -7.6577 1.3732 1.5702 N 0 0 -0.0986 -2.5942 -4.0853 P 0 0 0.6394 -1.5780 -3.0741 O 0 0 0.3649 -1.2284 -1.5230 P 0 0 1.3882 -0.0249 -1.1906 O 0 0 1.5214 1.4643 -1.8011 P 0 0 0.3781 1.6815 1.2606 C 0 0 3 0 0 0 -0.8363 0.9070 1.1387 O 0 0 0.3900 2.2281 2.6854 C 0 0 3 0 0 0 -1.6647 1.1354 2.2929 C 0 0 3 0 0 0 -1.0880 2.3512 3.0008 C 0 0 3 0 0 0 0.3579 2.7889 0.2088 C 0 0 0.3042 2.2849 -1.1221 O 0 0 2.8604 2.0467 -1.1060 O 0 0 1.5315 1.5174 -3.3016 O 0 0 -1.0858 -0.5151 -1.5425 O 0 0 0.4662 -2.4024 -0.5933 O 0 0 -1.5443 -1.9140 -4.3334 O 0 0 -0.1607 -4.0195 -3.6187 O 0 0 0.6550 -2.3880 -5.4995 O 0 0 -1.3605 2.3329 4.3874 O 0 0 1.0143 1.2777 3.5489 O 0 0 -5.6029 -0.3379 5.1336 H 0 0 -2.8136 2.2714 -0.0459 H 0 0 -8.5684 1.1667 1.9573 H 0 0 -7.5864 1.8152 0.6636 H 0 0 1.2158 1.0000 1.0898 H 0 0 0.9349 3.1697 2.7971 H 0 0 -1.6261 0.2337 2.9160 H 0 0 -1.4896 3.2800 2.5777 H 0 0 1.2334 3.4388 0.3069 H 0 0 -0.5303 3.4173 0.3297 H 0 0 3.7332 1.7884 -1.4713 H 0 0 -1.2272 0.2589 -2.1280 H 0 0 -1.5827 -0.9890 -4.6572 H 0 0 1.5168 -2.8329 -5.6456 H 0 0 -0.8608 3.0620 4.7923 H 0 0 0.5958 0.4114 3.4120 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 190 > 5.92821 > -9.43489 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2189 4.0253 2.5312 N 0 0 -0.0054 2.7495 2.1398 C 0 0 1.2497 4.7126 1.9605 C 0 0 0.6645 2.0197 1.2287 N 0 0 2.0143 4.0371 0.9961 C 0 0 1.6686 2.7278 0.6908 C 0 0 3.0963 4.4388 0.2511 N 0 0 3.4010 3.3989 -0.4945 C 0 0 2.5659 2.3344 -0.2654 N 0 0 1.5165 6.0191 2.3244 N 0 0 -3.0864 -5.5369 -2.5547 P 0 0 -3.8552 -4.7061 -1.4068 O 0 0 -3.4011 -3.5371 -0.3917 P 0 0 -2.0899 -4.1441 0.3288 O 0 0 -0.9350 -3.4639 1.2283 P 0 0 1.5015 -0.9097 -0.4783 C 0 0 3 0 0 0 2.5003 -0.0018 0.0110 O 0 0 0.6217 -0.0935 -1.4131 C 0 0 3 0 0 0 2.6598 1.0590 -0.9518 C 0 0 3 0 0 0 1.6420 0.8146 -2.0669 C 0 0 3 0 0 0 0.7578 -1.5406 0.6897 C 0 0 -0.2309 -2.4321 0.2014 O 0 0 -1.7572 -2.5058 2.2391 O 0 0 -0.0010 -4.4325 1.8927 O 0 0 -2.8091 -2.3904 -1.3649 O 0 0 -4.4706 -3.0675 0.5502 O 0 0 -2.4466 -4.4017 -3.5116 O 0 0 -3.9411 -6.5326 -3.2841 O 0 0 -1.7966 -6.1819 -1.8264 O 0 0 1.0610 2.0022 -2.5689 O 0 0 -0.0239 -0.9211 -2.3636 O 0 0 -0.8359 2.2494 2.6263 H 0 0 4.2070 3.3584 -1.2148 H 0 0 2.2790 6.5281 1.8982 H 0 0 0.9421 6.4704 3.0231 H 0 0 2.0064 -1.7053 -1.0429 H 0 0 -0.1418 0.4794 -0.8762 H 0 0 3.6788 0.9833 -1.3498 H 0 0 2.1262 0.2997 -2.9061 H 0 0 1.4624 -2.0807 1.3321 H 0 0 0.2783 -0.7760 1.3095 H 0 0 -2.2117 -2.9104 3.0085 H 0 0 -3.4356 -1.8033 -1.8390 H 0 0 -1.8597 -3.7234 -3.1144 H 0 0 -1.9097 -7.0042 -1.3038 H 0 0 0.3751 1.7461 -3.2085 H 0 0 -0.5013 -0.3408 -2.9805 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 191 > 5.95251 > -9.41059 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9067 -2.2833 2.7244 N 0 0 -2.4060 -2.0613 1.4869 C 0 0 -2.1222 -2.0098 3.8059 C 0 0 -1.1933 -1.5894 1.1422 N 0 0 -0.8348 -1.5100 3.5535 C 0 0 -0.4528 -1.3309 2.2307 C 0 0 0.1787 -1.1420 4.4045 N 0 0 1.1561 -0.7451 3.6191 C 0 0 0.8223 -0.8367 2.2914 N 0 0 -2.5885 -2.2201 5.0902 N 0 0 0.8832 4.2141 -2.0135 P 0 0 -0.6840 4.4845 -2.2807 O 0 0 -1.9737 3.5333 -2.4638 P 0 0 -1.5292 2.4880 -3.6110 O 0 0 -1.2668 0.8964 -3.6116 P 0 0 1.3369 -0.5969 -1.0966 C 0 0 3 0 0 0 0.9342 0.0727 0.1126 O 0 0 1.8118 -1.9639 -0.6372 C 0 0 3 0 0 0 1.7103 -0.4642 1.2032 C 0 0 3 0 0 0 2.5335 -1.6288 0.6534 C 0 0 3 0 0 0 0.1711 -0.6597 -2.0707 C 0 0 -0.1615 0.6681 -2.4563 O 0 0 -2.6293 0.2884 -2.9858 O 0 0 -0.8992 0.3349 -4.9549 O 0 0 -1.9980 2.6533 -1.1074 O 0 0 -3.2549 4.2592 -2.7534 O 0 0 0.8940 3.2080 -0.7487 O 0 0 1.7106 5.4520 -1.8270 O 0 0 1.3393 3.2724 -3.2445 O 0 0 3.8516 -1.1646 0.3639 O 0 0 2.6303 -2.6109 -1.5883 O 0 0 -3.0725 -2.2951 0.6638 H 0 0 2.1207 -0.3839 3.9498 H 0 0 -3.5231 -2.5796 5.2289 H 0 0 -2.0062 -2.0121 5.8902 H 0 0 2.1515 -0.0119 -1.5430 H 0 0 0.9562 -2.6136 -0.4185 H 0 0 2.3444 0.3500 1.5730 H 0 0 2.6246 -2.4882 1.3246 H 0 0 -0.7102 -1.1099 -1.6035 H 0 0 0.4397 -1.2348 -2.9620 H 0 0 -2.9375 0.6148 -2.1136 H 0 0 -2.3551 3.0576 -0.2883 H 0 0 1.7512 2.9835 -0.3287 H 0 0 1.5162 3.6864 -4.1158 H 0 0 4.2690 -0.9305 1.2106 H 0 0 3.4093 -2.0497 -1.7434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 192 > 5.95385 > -9.40925 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3762 0.1708 3.4671 N 0 0 -1.4804 -0.2615 2.1890 C 0 0 -0.2064 -0.0408 4.1345 C 0 0 -0.5605 -0.8918 1.4338 N 0 0 0.8152 -0.7073 3.4398 C 0 0 0.5694 -1.0911 2.1283 C 0 0 2.0800 -1.0791 3.8246 N 0 0 2.5909 -1.6837 2.7744 C 0 0 1.7144 -1.7195 1.7199 N 0 0 -0.0499 0.3824 5.4409 N 0 0 -3.2647 4.5105 -2.1442 P 0 0 -3.3556 2.9970 -1.5993 O 0 0 -2.2575 1.9223 -1.1115 P 0 0 -0.9840 2.1622 -2.0688 O 0 0 0.4887 1.5056 -2.0859 P 0 0 1.6523 -1.9139 -1.7999 C 0 0 3 0 0 0 2.0275 -1.2878 -0.5620 O 0 0 0.5451 -2.8866 -1.4064 C 0 0 3 0 0 0 2.0018 -2.3226 0.4348 C 0 0 3 0 0 0 1.0066 -3.3882 -0.0439 C 0 0 3 0 0 0 1.3432 -0.8590 -2.8528 C 0 0 0.2405 -0.0387 -2.4928 O 0 0 1.1529 2.1605 -3.4083 O 0 0 1.2767 1.7155 -0.8256 O 0 0 -1.7720 2.4911 0.3213 O 0 0 -2.7545 0.5063 -1.0789 O 0 0 -2.2245 5.2453 -1.1487 O 0 0 -4.5851 5.2132 -2.2743 O 0 0 -2.4375 4.4088 -3.5289 O 0 0 1.6938 -4.6256 -0.2126 O 0 0 -0.7132 -2.2421 -1.2705 O 0 0 -2.4356 -0.0742 1.7113 H 0 0 3.5828 -2.1120 2.7203 H 0 0 -0.8111 0.8559 5.9079 H 0 0 0.8183 0.2235 5.9340 H 0 0 2.5264 -2.4860 -2.1403 H 0 0 0.4333 -3.6831 -2.1484 H 0 0 3.0163 -2.7376 0.4930 H 0 0 0.1770 -3.5620 0.6488 H 0 0 1.0986 -1.3409 -3.8045 H 0 0 2.2263 -0.2305 -3.0119 H 0 0 0.6792 2.0816 -4.2636 H 0 0 -1.4329 3.4084 0.3858 H 0 0 -1.3089 4.9008 -1.0812 H 0 0 -2.9090 4.1300 -4.3424 H 0 0 2.0147 -4.9010 0.6633 H 0 0 -0.5964 -1.4723 -0.6879 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 193 > 5.9772 > -9.3859 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6231 -3.8282 0.1339 N 0 0 -2.6398 -3.2204 0.8380 C 0 0 -4.2650 -3.1195 -0.8391 C 0 0 -2.1741 -1.9630 0.7190 N 0 0 -3.8535 -1.7926 -1.0417 C 0 0 -2.8285 -1.2994 -0.2460 C 0 0 -4.2892 -0.8319 -1.9220 N 0 0 -3.5443 0.2226 -1.6709 C 0 0 -2.6394 -0.0106 -0.6667 N 0 0 -5.2743 -3.6957 -1.5878 N 0 0 5.2169 1.7679 -2.3636 P 0 0 4.0304 0.6819 -2.2510 O 0 0 2.5307 0.7756 -1.6646 P 0 0 2.7088 1.2770 -0.1414 O 0 0 3.1271 0.4934 1.2073 P 0 0 -0.0408 0.7630 1.4508 C 0 0 3 0 0 0 -0.4491 0.3105 0.1499 O 0 0 -1.3412 1.0823 2.1666 C 0 0 3 0 0 0 -1.6854 0.9722 -0.1844 C 0 0 3 0 0 0 -2.1515 1.7300 1.0595 C 0 0 3 0 0 0 0.7900 -0.3066 2.1459 C 0 0 1.9739 -0.6189 1.4179 O 0 0 4.4075 -0.3846 0.7520 O 0 0 3.3846 1.3829 2.3892 O 0 0 1.9056 2.0642 -2.4145 O 0 0 1.7261 -0.4813 -1.8268 O 0 0 5.6129 2.0811 -0.8279 O 0 0 4.8864 2.9881 -3.1728 O 0 0 6.4866 0.9308 -2.9084 O 0 0 -1.7818 3.1020 0.9264 O 0 0 -1.1397 1.9215 3.2834 O 0 0 -2.1638 -3.8289 1.5994 H 0 0 -3.6123 1.1750 -2.1794 H 0 0 -5.5386 -4.6563 -1.4167 H 0 0 -5.7449 -3.1678 -2.3104 H 0 0 0.5600 1.6701 1.3174 H 0 0 -1.8343 0.1612 2.4990 H 0 0 -1.4697 1.6476 -1.0209 H 0 0 -3.2292 1.6941 1.2461 H 0 0 0.2229 -1.2395 2.2257 H 0 0 1.0695 0.0061 3.1571 H 0 0 4.3214 -0.9858 -0.0180 H 0 0 2.3843 2.9190 -2.3672 H 0 0 5.8566 1.3351 -0.2394 H 0 0 6.5458 0.7310 -3.8668 H 0 0 -2.2990 3.4727 0.1909 H 0 0 -2.0162 2.1842 3.6121 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 194 > 5.98983 > -9.37327 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3618 1.1462 6.2322 N 0 0 -2.1998 0.8386 5.6121 C 0 0 -4.4784 1.3310 5.4719 C 0 0 -1.9646 0.6835 4.2965 N 0 0 -4.3407 1.1810 4.0830 C 0 0 -3.0856 0.8629 3.5818 C 0 0 -5.2544 1.2979 3.0650 N 0 0 -4.5718 1.0588 1.9672 C 0 0 -3.2515 0.7815 2.2250 N 0 0 -5.6883 1.6522 6.0579 N 0 0 -1.0421 4.3936 3.3802 P 0 0 0.1788 3.3879 3.6959 O 0 0 1.1339 3.2546 4.9897 P 0 0 2.1818 2.0859 4.6266 O 0 0 2.9641 1.6537 3.2851 P 0 0 -0.0207 -0.0983 1.4518 C 0 0 3 0 0 0 -0.9746 0.9734 1.6253 O 0 0 -0.8395 -1.3834 1.4985 C 0 0 3 0 0 0 -2.2686 0.5129 1.1907 C 0 0 3 0 0 0 -2.0939 -0.9470 0.7687 C 0 0 3 0 0 0 1.0686 0.0296 2.5038 C 0 0 1.8128 1.2149 2.2378 O 0 0 3.5004 3.0485 2.6677 O 0 0 4.0372 0.6242 3.4947 O 0 0 2.0277 4.6011 4.9516 O 0 0 0.4046 3.0472 6.2853 O 0 0 -0.3426 5.8506 3.3308 O 0 0 -2.2008 4.3029 4.3297 O 0 0 -1.4208 4.1164 1.8350 O 0 0 -3.2020 -1.7826 1.0199 O 0 0 -1.1569 -1.7614 2.8308 O 0 0 -1.3444 0.6984 6.2637 H 0 0 -4.9742 1.0700 0.9632 H 0 0 -5.7456 1.7535 7.0620 H 0 0 -6.5144 1.7909 5.4921 H 0 0 0.4079 0.0404 0.4507 H 0 0 -0.3434 -2.2303 1.0148 H 0 0 -2.5549 1.1233 0.3255 H 0 0 -1.8877 -0.9741 -0.3095 H 0 0 1.7492 -0.8263 2.4633 H 0 0 0.6465 0.1115 3.5096 H 0 0 2.8488 3.7371 2.4175 H 0 0 2.5403 4.8178 4.1450 H 0 0 0.4133 5.9923 2.7222 H 0 0 -1.9873 3.3468 1.6162 H 0 0 -3.9547 -1.4311 0.5147 H 0 0 -0.3407 -2.0864 3.2471 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 195 > 6.03021 > -9.33289 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1692 -2.5604 1.6576 N 0 0 -3.8401 -2.3061 1.6843 C 0 0 -5.9631 -1.8052 0.8454 C 0 0 -3.1467 -1.3771 0.9994 N 0 0 -5.3349 -0.8054 0.0859 C 0 0 -3.9604 -0.6559 0.2136 C 0 0 -5.8407 0.1066 -0.8081 N 0 0 -4.7986 0.7981 -1.2149 C 0 0 -3.6336 0.3753 -0.6257 N 0 0 -7.3266 -2.0253 0.7836 N 0 0 6.8107 1.2681 -1.8827 P 0 0 5.4038 0.7254 -1.3110 O 0 0 4.2474 -0.1611 -2.0037 P 0 0 3.0825 -0.2544 -0.8916 O 0 0 3.0553 -0.9649 0.5578 P 0 0 -0.2350 0.2120 -0.1873 C 0 0 3 0 0 0 -1.3607 -0.0909 -1.0258 O 0 0 -0.7836 1.0758 0.9374 C 0 0 3 0 0 0 -2.3315 0.9645 -0.8763 C 0 0 3 0 0 0 -1.8019 1.9178 0.1967 C 0 0 3 0 0 0 0.4279 -1.0766 0.2789 C 0 0 1.5451 -0.7838 1.1039 O 0 0 3.1779 -2.5417 0.2188 O 0 0 4.1102 -0.4659 1.5037 O 0 0 3.6222 0.8314 -3.1160 O 0 0 4.7081 -1.4849 -2.5404 O 0 0 7.4979 1.9649 -0.5956 O 0 0 6.7052 2.1635 -3.0827 O 0 0 7.7067 -0.0566 -2.1100 O 0 0 -2.8103 2.4172 1.0536 O 0 0 0.2336 1.8734 1.5149 O 0 0 -3.2568 -2.9362 2.3470 H 0 0 -4.8259 1.6121 -1.9267 H 0 0 -7.7414 -2.7549 1.3470 H 0 0 -7.9132 -1.4637 0.1813 H 0 0 0.4881 0.7885 -0.7793 H 0 0 -1.2535 0.4830 1.7296 H 0 0 -2.3940 1.4831 -1.8405 H 0 0 -1.3123 2.7775 -0.2778 H 0 0 0.7227 -1.6826 -0.5845 H 0 0 -0.2732 -1.6876 0.8569 H 0 0 2.5536 -2.9497 -0.4176 H 0 0 3.2972 1.7130 -2.8347 H 0 0 7.6041 1.4396 0.2259 H 0 0 7.5494 -0.6033 -2.9090 H 0 0 -2.3740 2.9455 1.7434 H 0 0 -0.1895 2.4650 2.1601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 196 > 6.05644 > -9.30666 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.2848 -0.9203 -0.6468 N 0 0 5.6269 -0.8457 0.5342 C 0 0 5.5625 -1.1109 -1.7887 C 0 0 4.3036 -0.9335 0.7677 N 0 0 4.1694 -1.2154 -1.6540 C 0 0 3.6313 -1.1173 -0.3793 C 0 0 3.1758 -1.4067 -2.5833 N 0 0 2.0572 -1.4234 -1.8899 C 0 0 2.2780 -1.2500 -0.5496 N 0 0 6.1892 -1.1953 -3.0178 N 0 0 -3.2317 3.2743 3.5728 P 0 0 -3.6293 2.7094 2.1162 O 0 0 -3.2151 3.1676 0.6247 P 0 0 -4.0849 2.1907 -0.3231 O 0 0 -3.9978 0.5978 -0.5758 P 0 0 -1.0267 -1.2912 0.1394 C 0 0 3 0 0 0 0.1467 -0.4621 0.0362 O 0 0 -0.5173 -2.7226 0.1656 C 0 0 3 0 0 0 1.2838 -1.2128 0.5079 C 0 0 3 0 0 0 0.7557 -2.5697 0.9710 C 0 0 3 0 0 0 -1.9624 -1.0055 -1.0251 C 0 0 -2.4395 0.3303 -0.9061 O 0 0 -4.2049 -0.0312 0.9001 O 0 0 -4.9602 0.0854 -1.6080 O 0 0 -3.9490 4.5976 0.4547 O 0 0 -1.7397 3.1779 0.3532 O 0 0 -3.6703 4.8297 3.5262 O 0 0 -3.8180 2.5088 4.7233 O 0 0 -1.6177 3.3412 3.5726 O 0 0 1.6641 -3.6311 0.7575 O 0 0 -1.4373 -3.6043 0.7815 O 0 0 6.2511 -0.6952 1.4083 H 0 0 1.0693 -1.5568 -2.3080 H 0 0 5.6521 -1.3387 -3.8623 H 0 0 7.1956 -1.1160 -3.0726 H 0 0 -1.5237 -1.0272 1.0814 H 0 0 -0.3009 -3.1076 -0.8370 H 0 0 1.7184 -0.6593 1.3476 H 0 0 0.5266 -2.5349 2.0434 H 0 0 -2.8021 -1.7080 -1.0395 H 0 0 -1.4339 -1.0734 -1.9809 H 0 0 -3.6246 0.2730 1.6300 H 0 0 -3.7778 5.1254 -0.3541 H 0 0 -3.3200 5.3997 2.8089 H 0 0 -1.1088 2.5183 3.7334 H 0 0 1.2053 -4.4578 0.9846 H 0 0 -1.6325 -3.2685 1.6728 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 197 > 6.12089 > -9.24221 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1920 -1.2363 -3.4489 N 0 0 -3.3420 -0.0362 -2.8404 C 0 0 -2.5836 -2.2468 -2.7630 C 0 0 -2.9620 0.3336 -1.6024 N 0 0 -2.1508 -1.9642 -1.4585 C 0 0 -2.3661 -0.6868 -0.9652 C 0 0 -1.5210 -2.7413 -0.5188 N 0 0 -1.3535 -1.9535 0.5228 C 0 0 -1.8297 -0.6907 0.2987 N 0 0 -2.4070 -3.4897 -3.3412 N 0 0 1.4103 0.5913 -2.4546 P 0 0 2.5564 1.4596 -1.7309 O 0 0 3.9842 1.1157 -1.0713 P 0 0 3.6762 0.0296 0.0784 O 0 0 3.1387 0.1429 1.5936 P 0 0 -0.2498 2.1623 1.6313 C 0 0 3 0 0 0 -0.9638 1.4558 0.5935 O 0 0 -0.7831 1.6307 2.9577 C 0 0 3 0 0 0 -1.8082 0.4522 1.1910 C 0 0 3 0 0 0 -1.2625 0.2392 2.5979 C 0 0 3 0 0 0 1.2491 1.9597 1.4142 C 0 0 1.5890 0.5837 1.4913 O 0 0 3.0358 -1.4076 2.0467 O 0 0 3.9919 0.9821 2.5004 O 0 0 4.7435 0.2431 -2.2007 O 0 0 4.7591 2.3108 -0.5970 O 0 0 2.0522 0.2025 -3.8862 O 0 0 0.0807 1.2798 -2.5576 O 0 0 1.3761 -0.8158 -1.6634 O 0 0 -2.2449 -0.2336 3.4979 O 0 0 -1.8918 2.4466 3.3399 O 0 0 -3.8331 0.7294 -3.4313 H 0 0 -0.8899 -2.2584 1.4502 H 0 0 -2.7302 -3.6521 -4.2850 H 0 0 -1.9553 -4.2366 -2.8312 H 0 0 -0.4787 3.2276 1.5116 H 0 0 -0.0558 1.6545 3.7742 H 0 0 -2.8356 0.8374 1.2260 H 0 0 -0.4111 -0.4476 2.6191 H 0 0 1.8123 2.5176 2.1690 H 0 0 1.5324 2.3262 0.4251 H 0 0 2.5050 -2.0250 1.4998 H 0 0 4.3457 -0.6037 -2.4934 H 0 0 2.9123 -0.2657 -3.9190 H 0 0 0.9294 -0.8566 -0.7917 H 0 0 -2.5708 -1.0838 3.1571 H 0 0 -2.2967 2.0333 4.1216 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 198 > 6.13055 > -9.23255 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6232 -0.5026 -3.6538 N 0 0 -2.3313 0.6463 -3.0002 C 0 0 -2.8198 -1.6390 -2.9247 C 0 0 -2.1961 0.8504 -1.6760 N 0 0 -2.7010 -1.5332 -1.5303 C 0 0 -2.3914 -0.2915 -0.9975 C 0 0 -2.8355 -2.4642 -0.5306 N 0 0 -2.6106 -1.8041 0.5863 C 0 0 -2.3170 -0.4873 0.3599 N 0 0 -3.1195 -2.8364 -3.5465 N 0 0 1.7251 -0.4609 -2.1463 P 0 0 3.1621 -0.5671 -1.4225 O 0 0 4.4133 0.4470 -1.3364 P 0 0 4.0074 1.5394 -0.2252 O 0 0 3.3545 1.4951 1.2473 P 0 0 0.0287 1.3543 2.1782 C 0 0 3 0 0 0 -0.7478 1.1247 0.9809 O 0 0 -0.9404 1.1757 3.3372 C 0 0 3 0 0 0 -2.0210 0.5472 1.3331 C 0 0 3 0 0 0 -1.8921 0.1278 2.7946 C 0 0 3 0 0 0 1.1789 0.3506 2.1969 C 0 0 2.0280 0.5896 1.0804 O 0 0 4.3510 0.5583 2.1085 O 0 0 3.1164 2.8496 1.8510 O 0 0 5.5646 -0.4401 -0.6303 O 0 0 4.8250 1.0297 -2.6577 O 0 0 1.1860 1.0127 -1.7581 O 0 0 0.7743 -1.5719 -1.8086 O 0 0 2.0588 -0.3293 -3.7215 O 0 0 -3.1299 0.1360 3.4767 O 0 0 -1.6243 2.4125 3.5360 O 0 0 -2.1862 1.5182 -3.6288 H 0 0 -2.6506 -2.2414 1.5740 H 0 0 -3.1923 -2.8716 -4.5541 H 0 0 -3.2609 -3.6779 -3.0043 H 0 0 0.4137 2.3771 2.1128 H 0 0 -0.4650 0.8987 4.2823 H 0 0 -2.7958 1.3146 1.2097 H 0 0 -1.4335 -0.8613 2.9041 H 0 0 0.8157 -0.6767 2.0972 H 0 0 1.7539 0.4252 3.1257 H 0 0 4.4793 -0.3764 1.8455 H 0 0 5.3625 -0.9307 0.1927 H 0 0 1.7445 1.7922 -1.9636 H 0 0 2.2706 -1.1405 -4.2306 H 0 0 -3.7223 -0.4842 3.0191 H 0 0 -2.3256 2.2512 4.1903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 199 > 6.13533 > -9.22777 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4924 -2.4993 6.1816 N 0 0 0.1101 -1.3589 5.7691 C 0 0 -0.9172 -3.3924 5.2413 C 0 0 0.3674 -0.9489 4.5119 N 0 0 -0.6952 -3.0596 3.8961 C 0 0 -0.0672 -1.8539 3.6212 C 0 0 -0.9901 -3.7260 2.7312 N 0 0 -0.5502 -2.9442 1.7681 C 0 0 0.0109 -1.7942 2.2548 N 0 0 -1.5372 -4.5705 5.6126 N 0 0 -2.1772 5.5080 -3.3465 P 0 0 -1.7621 4.0215 -2.8812 O 0 0 -0.5964 3.4969 -1.8976 P 0 0 -0.6887 1.8892 -1.9699 O 0 0 -0.6919 0.8562 -3.2095 P 0 0 0.8652 -0.6621 -0.8321 C 0 0 3 0 0 0 -0.1008 -0.5910 0.2314 O 0 0 2.0311 -1.4431 -0.2489 C 0 0 3 0 0 0 0.5970 -0.7069 1.4898 C 0 0 3 0 0 0 2.0766 -0.9173 1.1724 C 0 0 3 0 0 0 0.2474 -1.3260 -2.0549 C 0 0 -0.8798 -0.5998 -2.5345 O 0 0 -2.1275 1.1221 -3.9063 O 0 0 0.4769 0.9862 -4.1430 O 0 0 0.7659 3.8380 -2.6984 O 0 0 -0.6538 4.0578 -0.5065 O 0 0 -0.9295 5.9947 -4.2522 O 0 0 -2.5299 6.4464 -2.2294 O 0 0 -3.3556 5.2852 -4.4289 O 0 0 2.7383 0.3465 1.2003 O 0 0 3.2347 -1.2477 -0.9603 O 0 0 0.4272 -0.6859 6.5583 H 0 0 -0.6139 -3.1633 0.7111 H 0 0 -1.6775 -4.7739 6.5928 H 0 0 -1.8503 -5.2313 4.9145 H 0 0 1.1676 0.3622 -1.0779 H 0 0 1.8065 -2.5162 -0.2353 H 0 0 0.4146 0.2202 2.0450 H 0 0 2.6074 -1.5856 1.8573 H 0 0 -0.1169 -2.3268 -1.8007 H 0 0 0.9782 -1.4278 -2.8637 H 0 0 -2.9374 1.0608 -3.3564 H 0 0 0.8746 3.5024 -3.6137 H 0 0 -0.6485 5.4378 -5.0091 H 0 0 -4.2638 5.0998 -4.1083 H 0 0 2.7101 0.6680 2.1177 H 0 0 3.4554 -0.3015 -0.9202 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 200 > 6.13706 > -9.22604 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2870 4.0057 -2.0495 N 0 0 0.0621 3.1169 -1.0909 C 0 0 -0.7082 3.5328 -3.2574 C 0 0 0.0549 1.7723 -1.1483 N 0 0 -0.7493 2.1389 -3.4209 C 0 0 -0.3649 1.3441 -2.3490 C 0 0 -1.1149 1.3631 -4.4936 N 0 0 -0.9571 0.1230 -4.0861 C 0 0 -0.5082 0.0548 -2.7902 N 0 0 -1.0749 4.4009 -4.2689 N 0 0 -1.2220 1.4778 3.2476 P 0 0 0.0327 0.4715 3.1395 O 0 0 1.5970 0.6878 3.4741 P 0 0 2.2968 -0.6648 2.9328 O 0 0 1.9506 -2.2168 3.2149 P 0 0 0.4484 -1.1766 0.1580 C 0 0 3 0 0 0 0.8771 -1.0158 -1.2106 O 0 0 -1.0792 -1.1518 0.1368 C 0 0 3 0 0 0 -0.2498 -1.1920 -2.0868 C 0 0 3 0 0 0 -1.3924 -1.7225 -1.2285 C 0 0 3 0 0 0 1.0984 -2.4416 0.7153 C 0 0 0.8356 -2.5921 2.1036 O 0 0 3.2778 -3.0020 2.7258 O 0 0 1.5401 -2.5224 4.6263 O 0 0 2.0679 1.7977 2.3972 O 0 0 1.9039 1.0218 4.9040 O 0 0 -2.5194 0.5569 2.9694 O 0 0 -1.1262 2.6815 2.3550 O 0 0 -1.3373 1.8326 4.8194 O 0 0 -2.6697 -1.3428 -1.6999 O 0 0 -1.6713 -1.9096 1.1723 O 0 0 0.3918 3.5470 -0.1514 H 0 0 -1.1531 -0.7611 -4.6776 H 0 0 -1.0307 5.3986 -4.1123 H 0 0 -1.3864 4.0481 -5.1636 H 0 0 0.8150 -0.3157 0.7228 H 0 0 -1.4510 -0.1243 0.2197 H 0 0 0.0344 -1.9274 -2.8487 H 0 0 -1.3596 -2.8186 -1.1947 H 0 0 2.1777 -2.4199 0.5276 H 0 0 0.7208 -3.3308 0.1990 H 0 0 4.0555 -3.0332 3.3225 H 0 0 1.8418 2.7385 2.5576 H 0 0 -2.6590 -0.2437 3.5183 H 0 0 -1.4133 1.1001 5.4673 H 0 0 -3.3268 -1.6578 -1.0565 H 0 0 -2.6346 -1.8783 1.0458 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 201 > 6.20952 > -9.15358 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5148 0.7484 -2.1275 N 0 0 2.2274 0.5477 -1.7639 C 0 0 4.4457 -0.1848 -1.7770 C 0 0 1.6996 -0.4818 -1.0767 N 0 0 3.9942 -1.3025 -1.0572 C 0 0 2.6425 -1.3776 -0.7510 C 0 0 4.6633 -2.3962 -0.5651 N 0 0 3.7412 -3.1203 0.0308 C 0 0 2.4977 -2.5457 -0.0513 N 0 0 5.7744 -0.0217 -2.1208 N 0 0 -2.1797 4.8813 3.3108 P 0 0 -2.7178 3.6009 2.4866 O 0 0 -2.2262 2.9560 1.0917 P 0 0 -3.2767 1.7647 0.8059 O 0 0 -3.3453 0.6572 -0.3671 P 0 0 -0.7909 -2.0783 0.7118 C 0 0 3 0 0 0 0.5624 -2.0615 1.1915 O 0 0 -0.7429 -2.7539 -0.6510 C 0 0 3 0 0 0 1.2958 -3.1126 0.5323 C 0 0 3 0 0 0 0.3273 -3.8011 -0.4298 C 0 0 3 0 0 0 -1.3374 -0.6601 0.6767 C 0 0 -2.7022 -0.6718 0.2942 O 0 0 -4.9192 0.2887 -0.4299 O 0 0 -2.7519 1.0703 -1.6821 O 0 0 -2.6210 4.0755 -0.0064 O 0 0 -0.7808 2.5523 1.0708 O 0 0 -2.6478 6.1360 2.4066 O 0 0 -0.7181 4.8401 3.6454 O 0 0 -3.1755 4.9412 4.5827 O 0 0 0.9144 -4.2114 -1.6487 O 0 0 -1.9909 -3.3379 -0.9769 O 0 0 1.5289 1.3204 -2.0665 H 0 0 3.9128 -4.0612 0.5361 H 0 0 6.4637 -0.7121 -1.8563 H 0 0 6.0603 0.7987 -2.6377 H 0 0 -1.3953 -2.6771 1.4061 H 0 0 -0.4672 -2.0615 -1.4540 H 0 0 1.6184 -3.8175 1.3076 H 0 0 -0.1138 -4.6868 0.0438 H 0 0 -1.2547 -0.2028 1.6689 H 0 0 -0.7579 -0.0385 -0.0136 H 0 0 -5.5266 0.8921 -0.9086 H 0 0 -3.5466 4.3983 -0.0422 H 0 0 -2.3656 7.0390 2.6655 H 0 0 -2.9958 5.5908 5.2956 H 0 0 1.6131 -4.8533 -1.4347 H 0 0 -1.8731 -3.8316 -1.8062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 202 > 6.23977 > -9.12333 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.2858 0.5156 -3.2398 N 0 0 -3.0107 0.6569 -2.8083 C 0 0 -5.2578 0.2331 -2.3257 C 0 0 -2.5308 0.5568 -1.5545 N 0 0 -4.8593 0.1075 -0.9855 C 0 0 -3.5145 0.2789 -0.6861 C 0 0 -5.5778 -0.1676 0.1523 N 0 0 -4.6912 -0.1656 1.1236 C 0 0 -3.4247 0.1018 0.6685 N 0 0 -6.5748 0.0792 -2.7166 N 0 0 3.5800 -1.8672 -1.5406 P 0 0 3.9993 -0.9408 -0.2890 O 0 0 5.0008 0.3185 -0.1640 P 0 0 4.3435 1.4703 -1.0811 O 0 0 2.9714 2.3120 -0.9791 P 0 0 -0.1002 0.8739 0.9530 C 0 0 3 0 0 0 -1.4572 1.3048 1.1361 O 0 0 -0.1788 -0.6044 0.6057 C 0 0 3 0 0 0 -2.2484 0.1615 1.5157 C 0 0 3 0 0 0 -1.3268 -1.0585 1.4827 C 0 0 3 0 0 0 0.5765 1.7308 -0.1061 C 0 0 1.9168 1.3042 -0.2850 O 0 0 3.2823 3.4007 0.1761 O 0 0 2.5192 2.9079 -2.2811 O 0 0 4.7617 0.8321 1.3503 O 0 0 6.4319 0.0042 -0.4903 O 0 0 2.9759 -0.8252 -2.6193 O 0 0 2.6538 -2.9995 -1.2035 O 0 0 4.9763 -2.3283 -2.2098 O 0 0 -1.9538 -2.2244 0.9849 O 0 0 1.0241 -1.2720 0.9398 O 0 0 -2.2787 0.8809 -3.5768 H 0 0 -4.9048 -0.3515 2.1675 H 0 0 -6.8222 0.1787 -3.6917 H 0 0 -7.2940 -0.1291 -2.0372 H 0 0 0.4342 1.0045 1.9038 H 0 0 -0.3895 -0.7755 -0.4555 H 0 0 -2.5993 0.3384 2.5395 H 0 0 -0.9673 -1.2804 2.4954 H 0 0 0.5537 2.7836 0.1979 H 0 0 0.0509 1.6631 -1.0642 H 0 0 3.5980 3.0911 1.0512 H 0 0 3.8443 1.0038 1.6520 H 0 0 3.5292 -0.0687 -2.9084 H 0 0 5.4737 -3.0704 -1.8051 H 0 0 -1.2768 -2.9195 0.9251 H 0 0 0.8911 -2.2193 0.7658 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 203 > 6.26508 > -9.09802 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.5857 -4.0428 0.5030 N 0 0 4.2442 -4.0098 0.6791 C 0 0 6.1442 -3.2113 -0.4230 C 0 0 3.3317 -3.2457 0.0502 N 0 0 5.2747 -2.3713 -1.1362 C 0 0 3.9181 -2.4446 -0.8515 C 0 0 5.5145 -1.4397 -2.1163 N 0 0 4.3303 -0.9582 -2.4253 C 0 0 3.3278 -1.5342 -1.6866 N 0 0 7.5091 -3.2080 -0.6401 N 0 0 -2.4032 1.7598 -0.4270 P 0 0 -3.5690 1.2995 0.5857 O 0 0 -3.6846 0.1490 1.7082 P 0 0 -2.8099 -1.0900 1.1536 O 0 0 -2.6012 -2.5769 1.7536 P 0 0 0.1428 -1.9071 -0.4861 C 0 0 3 0 0 0 1.3383 -1.1125 -0.5031 O 0 0 0.3392 -2.9717 -1.5531 C 0 0 3 0 0 0 1.9220 -1.2027 -1.8188 C 0 0 3 0 0 0 1.0611 -2.1791 -2.6239 C 0 0 3 0 0 0 -0.1027 -2.4534 0.9109 C 0 0 -1.3298 -3.1677 0.9460 O 0 0 -2.0262 -2.3212 3.2441 O 0 0 -3.8206 -3.4510 1.7048 O 0 0 -2.7934 0.7221 2.9301 O 0 0 -5.0940 -0.2017 2.0883 O 0 0 -2.3452 0.5904 -1.5397 O 0 0 -2.5968 3.1349 -0.9976 O 0 0 -1.0355 1.5647 0.4106 O 0 0 1.7826 -3.0008 -3.5201 O 0 0 -0.9003 -3.4710 -2.0197 O 0 0 3.8531 -4.6910 1.4268 H 0 0 4.1377 -0.1993 -3.1715 H 0 0 7.9222 -2.5936 -1.3288 H 0 0 8.1010 -3.8306 -0.1074 H 0 0 -0.6991 -1.2629 -0.7621 H 0 0 0.9415 -3.8142 -1.1971 H 0 0 1.8689 -0.2022 -2.2646 H 0 0 0.3312 -1.6178 -3.2208 H 0 0 0.6999 -3.1350 1.2112 H 0 0 -0.1018 -1.6362 1.6412 H 0 0 -2.6548 -2.0916 3.9608 H 0 0 -1.8628 0.9804 2.7597 H 0 0 -1.8058 0.7291 -2.3472 H 0 0 -0.8308 0.6838 0.7894 H 0 0 2.3354 -3.6098 -3.0023 H 0 0 -0.7129 -4.0472 -2.7803 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 204 > 6.26675 > -9.09635 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6859 2.1486 4.8607 N 0 0 0.5382 2.4059 4.3423 C 0 0 -1.5798 1.4415 4.1105 C 0 0 1.0348 2.0543 3.1405 N 0 0 -1.1599 1.0274 2.8371 C 0 0 0.1243 1.3642 2.4360 C 0 0 -1.8003 0.3130 1.8539 N 0 0 -0.9242 0.2135 0.8766 C 0 0 0.2569 0.8370 1.1778 N 0 0 -2.8402 1.1511 4.5973 N 0 0 7.3396 -0.1143 -0.8333 P 0 0 7.7883 -0.5364 -2.3233 O 0 0 7.0374 -0.4124 -3.7458 P 0 0 5.5099 -0.8394 -3.4493 O 0 0 4.2564 -1.0547 -4.4438 P 0 0 1.5928 -0.3307 -1.6389 C 0 0 3 0 0 0 1.0703 0.8695 -1.0381 O 0 0 2.0588 -1.2110 -0.4814 C 0 0 3 0 0 0 1.4505 0.9228 0.3507 C 0 0 3 0 0 0 2.4364 -0.2123 0.5943 C 0 0 3 0 0 0 2.6497 0.0499 -2.6719 C 0 0 2.9714 -1.0867 -3.4615 O 0 0 4.1265 0.3579 -5.2213 O 0 0 4.3709 -2.2505 -5.3437 O 0 0 6.9418 1.1838 -3.9857 O 0 0 7.6961 -1.1689 -4.8625 O 0 0 6.2784 -1.2597 -0.4149 O 0 0 6.8210 1.2877 -0.6985 O 0 0 8.6221 -0.4449 0.0917 O 0 0 3.7591 0.2700 0.3790 O 0 0 3.0912 -2.1193 -0.7953 O 0 0 1.2072 2.9710 4.9823 H 0 0 -1.0953 -0.2979 -0.0608 H 0 0 -3.1034 1.4660 5.5210 H 0 0 -3.5006 0.6262 4.0402 H 0 0 0.7693 -0.8333 -2.1606 H 0 0 1.2012 -1.7966 -0.1280 H 0 0 1.8927 1.9102 0.5250 H 0 0 2.4027 -0.6437 1.5996 H 0 0 3.5503 0.4541 -2.1996 H 0 0 2.2565 0.8322 -3.3306 H 0 0 4.7307 0.5413 -5.9720 H 0 0 6.5252 1.7417 -3.2948 H 0 0 6.5517 -2.2004 -0.4643 H 0 0 9.3704 0.1889 0.1082 H 0 0 3.9434 0.9324 1.0667 H 0 0 3.9007 -1.6086 -0.9659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 205 > 6.29321 > -9.06989 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6975 6.0100 0.3725 N 0 0 3.5105 5.1368 -0.2678 C 0 0 1.5818 5.5305 0.9946 C 0 0 3.3826 3.8016 -0.3908 N 0 0 1.3550 4.1472 0.9247 C 0 0 2.2757 3.3720 0.2352 C 0 0 0.3464 3.3632 1.4294 N 0 0 0.6449 2.1376 1.0539 C 0 0 1.8067 2.0874 0.3307 N 0 0 0.7208 6.3819 1.6616 N 0 0 -3.5888 -2.5120 -2.0704 P 0 0 -3.3228 -3.9636 -1.4173 O 0 0 -2.0200 -4.9150 -1.4278 P 0 0 -1.5623 -5.0258 0.1145 O 0 0 -1.0466 -3.9334 1.1851 P 0 0 1.5719 -1.2492 0.0040 C 0 0 3 0 0 0 2.2767 -0.1902 0.6742 O 0 0 0.8625 -0.5992 -1.1765 C 0 0 3 0 0 0 2.4375 0.9112 -0.2437 C 0 0 3 0 0 0 1.8740 0.4498 -1.5865 C 0 0 3 0 0 0 0.6358 -1.9452 0.9805 C 0 0 -0.0068 -3.0331 0.3358 O 0 0 -2.3318 -2.9721 1.3823 O 0 0 -0.5072 -4.5248 2.4549 O 0 0 -2.6361 -6.3797 -1.7299 O 0 0 -0.9365 -4.4953 -2.3778 O 0 0 -5.0314 -2.0691 -1.4941 O 0 0 -3.4827 -2.4804 -3.5674 O 0 0 -2.5567 -1.5380 -1.2997 O 0 0 1.2976 1.4930 -2.3458 O 0 0 0.5955 -1.5159 -2.2208 O 0 0 4.3813 5.5732 -0.7452 H 0 0 0.0559 1.2596 1.2785 H 0 0 0.9188 7.3728 1.6904 H 0 0 -0.1045 6.0217 2.1214 H 0 0 2.3118 -1.9766 -0.3554 H 0 0 -0.0845 -0.1312 -0.8866 H 0 0 3.5096 1.1231 -0.3229 H 0 0 2.6702 -0.0042 -2.1896 H 0 0 1.2020 -2.3163 1.8420 H 0 0 -0.1166 -1.2481 1.3648 H 0 0 -2.3097 -2.2895 2.0863 H 0 0 -3.3467 -6.7227 -1.1472 H 0 0 -5.4584 -1.2636 -1.8559 H 0 0 -2.5715 -1.5104 -0.3196 H 0 0 0.8757 1.0890 -3.1232 H 0 0 1.4318 -1.9397 -2.4777 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 206 > 6.33945 > -9.02365 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4061 -3.6850 0.1036 N 0 0 0.9902 -2.4681 -0.0001 C 0 0 -0.8624 -3.7629 0.6004 C 0 0 0.4872 -1.2628 0.3264 N 0 0 -1.4786 -2.5572 0.9716 C 0 0 -0.7596 -1.3815 0.8070 C 0 0 -2.7212 -2.2944 1.4959 N 0 0 -2.7585 -0.9880 1.6473 C 0 0 -1.5953 -0.3880 1.2402 N 0 0 -1.5007 -4.9826 0.7270 N 0 0 0.1161 7.5688 0.5158 P 0 0 0.9844 7.0159 1.7570 O 0 0 2.3994 6.2436 1.8222 P 0 0 2.2320 4.9940 0.8182 O 0 0 3.2663 3.8528 0.3403 P 0 0 0.2294 2.4635 0.2662 C 0 0 3 0 0 0 -0.7909 1.4622 0.0285 O 0 0 0.1814 2.7611 1.7649 C 0 0 3 0 0 0 -1.3397 1.0386 1.2876 C 0 0 3 0 0 0 -0.3359 1.4606 2.3457 C 0 0 3 0 0 0 1.5693 1.8994 -0.2057 C 0 0 2.4250 2.9308 -0.6841 O 0 0 4.2736 4.6580 -0.6366 O 0 0 3.9513 3.1150 1.4541 O 0 0 3.4126 7.2321 1.0413 O 0 0 2.8390 5.8744 3.2091 O 0 0 -0.4014 6.2299 -0.2276 O 0 0 0.8349 8.5315 -0.3839 O 0 0 -1.2291 8.1600 1.1867 O 0 0 -0.9252 1.6429 3.6169 O 0 0 -0.7653 3.8094 1.9750 O 0 0 1.9984 -2.4655 -0.4002 H 0 0 -3.5939 -0.4266 2.0434 H 0 0 -1.0230 -5.8287 0.4479 H 0 0 -2.4408 -5.0370 1.0950 H 0 0 -0.0374 3.3446 -0.3276 H 0 0 1.1298 3.0777 2.2033 H 0 0 -2.3055 1.5418 1.4217 H 0 0 0.4873 0.7425 2.4383 H 0 0 1.4132 1.2109 -1.0431 H 0 0 2.0788 1.3279 0.5773 H 0 0 3.8977 5.1686 -1.3849 H 0 0 3.1884 7.5165 0.1298 H 0 0 -0.8983 5.5634 0.2931 H 0 0 -1.2022 9.0504 1.5970 H 0 0 -1.3046 0.7900 3.8887 H 0 0 -0.8755 3.9083 2.9363 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 207 > 6.36612 > -8.99698 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5522 -5.1197 4.7928 N 0 0 -1.4979 -4.7629 3.8938 C 0 0 0.7166 -4.6483 4.6277 C 0 0 -1.3728 -3.9755 2.8097 N 0 0 0.9530 -3.8167 3.5217 C 0 0 -0.1130 -3.5337 2.6781 C 0 0 2.0946 -3.1885 3.0891 N 0 0 1.7324 -2.5330 2.0086 C 0 0 0.4034 -2.7125 1.7121 N 0 0 1.7176 -4.9811 5.5210 N 0 0 -2.2432 -0.5883 4.7306 P 0 0 -2.3390 0.9212 4.1711 O 0 0 -1.9204 1.5598 2.7497 P 0 0 -2.8174 0.7389 1.6877 O 0 0 -3.2623 1.0909 0.1762 P 0 0 -2.5122 -2.3378 -0.0678 C 0 0 3 0 0 0 -1.6238 -1.7856 0.9294 O 0 0 -1.7173 -3.4440 -0.7519 C 0 0 3 0 0 0 -0.2607 -2.0910 0.5807 C 0 0 3 0 0 0 -0.3041 -2.8997 -0.7147 C 0 0 3 0 0 0 -2.9105 -1.2231 -1.0349 C 0 0 -3.8108 -0.3162 -0.4035 O 0 0 -4.6169 1.9471 0.3983 O 0 0 -2.2158 1.7851 -0.6458 O 0 0 -2.6162 3.0186 2.7820 O 0 0 -0.4498 1.5665 2.4535 O 0 0 -0.6574 -0.8955 4.7420 O 0 0 -3.0778 -1.5795 3.9739 O 0 0 -2.6158 -0.4619 6.2973 O 0 0 0.6767 -3.9080 -0.8273 O 0 0 -1.8244 -4.6334 0.0221 O 0 0 -2.4893 -5.1646 4.0727 H 0 0 2.3822 -1.9181 1.4006 H 0 0 2.6568 -4.6282 5.3974 H 0 0 1.5071 -5.5814 6.3065 H 0 0 -3.3927 -2.7183 0.4611 H 0 0 -2.0661 -3.6776 -1.7621 H 0 0 0.2473 -1.1341 0.4099 H 0 0 -0.1756 -2.2126 -1.5605 H 0 0 -2.0397 -0.6740 -1.4059 H 0 0 -3.4391 -1.6420 -1.8970 H 0 0 -5.0428 2.3677 -0.3786 H 0 0 -2.1878 3.7369 3.2944 H 0 0 -0.0589 -0.2821 5.2189 H 0 0 -2.7329 -1.2814 6.8235 H 0 0 1.5468 -3.4753 -0.7923 H 0 0 -1.2038 -5.2805 -0.3543 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 208 > 6.4321 > -8.931 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7753 -0.3596 -0.6204 N 0 0 5.1022 -0.6937 0.5061 C 0 0 5.0741 -0.2013 -1.7807 C 0 0 3.7817 -0.9051 0.6663 N 0 0 3.6855 -0.3991 -1.7204 C 0 0 3.1306 -0.7385 -0.4953 C 0 0 2.7104 -0.3229 -2.6853 N 0 0 1.5876 -0.6133 -2.0626 C 0 0 1.7879 -0.8723 -0.7334 N 0 0 5.7183 0.1354 -2.9569 N 0 0 -0.8607 2.2340 2.8124 P 0 0 -2.2862 2.0662 2.0776 O 0 0 -3.1390 3.0781 1.1542 P 0 0 -4.3806 2.1909 0.6188 O 0 0 -4.3926 0.6938 0.0056 P 0 0 -1.5171 -1.3127 -0.1453 C 0 0 3 0 0 0 -0.3900 -0.4319 0.0121 O 0 0 -0.9368 -2.6515 -0.5699 C 0 0 3 0 0 0 0.7848 -1.2304 0.2519 C 0 0 3 0 0 0 0.3367 -2.6921 0.2470 C 0 0 3 0 0 0 -2.4940 -0.7258 -1.1537 C 0 0 -2.9418 0.5401 -0.6866 O 0 0 -4.3112 -0.2357 1.3268 O 0 0 -5.5622 0.4005 -0.8880 O 0 0 -3.8222 4.0890 2.2138 O 0 0 -2.3469 3.7495 0.0697 O 0 0 -0.5787 0.7663 3.4278 O 0 0 -0.8028 3.3554 3.8081 O 0 0 0.2095 2.3497 1.6075 O 0 0 1.2836 -3.5870 -0.3021 O 0 0 -1.7908 -3.7289 -0.2332 O 0 0 5.7093 -0.8061 1.3979 H 0 0 0.6110 -0.6500 -2.5250 H 0 0 5.1966 0.2499 -3.8155 H 0 0 6.7212 0.2649 -2.9581 H 0 0 -2.0006 -1.3906 0.8353 H 0 0 -0.7172 -2.7000 -1.6425 H 0 0 1.1761 -0.9503 1.2361 H 0 0 0.1124 -3.0261 1.2679 H 0 0 -3.3482 -1.3896 -1.3201 H 0 0 -2.0004 -0.5509 -2.1148 H 0 0 -3.5977 -0.0696 1.9790 H 0 0 -4.3644 3.7180 2.9421 H 0 0 -0.6029 -0.0106 2.8294 H 0 0 1.1414 2.5703 1.8197 H 0 0 2.0856 -3.5349 0.2456 H 0 0 -2.6238 -3.6075 -0.7195 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 209 > 6.44576 > -8.91734 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7734 2.0409 -1.3710 N 0 0 0.6848 1.2520 -1.2165 C 0 0 2.9985 1.5354 -1.0495 C 0 0 0.6219 -0.0184 -0.7762 N 0 0 3.0417 0.2146 -0.5753 C 0 0 1.8442 -0.4806 -0.4712 C 0 0 4.0946 -0.5704 -0.1725 N 0 0 3.5521 -1.7193 0.1664 C 0 0 2.1897 -1.7191 -0.0005 N 0 0 4.1411 2.3007 -1.1913 N 0 0 -2.2467 -10.1763 -0.8888 P 0 0 -2.5040 -8.9416 0.1177 O 0 0 -3.2899 -7.5472 -0.0880 P 0 0 -2.9586 -6.6912 1.2392 O 0 0 -1.5568 -6.2558 1.9119 P 0 0 -1.0018 -2.8258 0.0044 C 0 0 3 0 0 0 0.0973 -2.4074 0.8411 O 0 0 -0.3836 -3.2218 -1.3320 C 0 0 3 0 0 0 1.3371 -2.8651 0.2675 C 0 0 3 0 0 0 0.9864 -3.7279 -0.9415 C 0 0 3 0 0 0 -1.8030 -3.8985 0.7469 C 0 0 -1.0078 -5.0543 0.9778 O 0 0 -2.0057 -5.5201 3.2808 O 0 0 -0.5770 -7.3759 2.1095 O 0 0 -2.4486 -6.8056 -1.2505 O 0 0 -4.7544 -7.6945 -0.3817 O 0 0 -1.5364 -11.3022 0.0262 O 0 0 -1.4863 -9.8148 -2.1313 O 0 0 -3.7245 -10.7760 -1.1490 O 0 0 1.9194 -3.6207 -2.0000 O 0 0 -1.1192 -4.2043 -2.0309 O 0 0 -0.2636 1.7056 -1.4836 H 0 0 4.0903 -2.5837 0.5308 H 0 0 4.0706 3.2471 -1.5400 H 0 0 5.0478 1.9223 -0.9517 H 0 0 -1.6585 -1.9594 -0.1355 H 0 0 -0.2857 -2.3501 -1.9893 H 0 0 1.8468 -3.4658 1.0299 H 0 0 0.9414 -4.7846 -0.6542 H 0 0 -2.6902 -4.1838 0.1732 H 0 0 -2.1252 -3.5013 1.7147 H 0 0 -2.2452 -6.0696 4.0570 H 0 0 -1.4845 -6.6723 -1.1294 H 0 0 -1.1844 -12.1102 -0.4042 H 0 0 -4.2759 -11.0298 -0.3786 H 0 0 1.5655 -4.1238 -2.7531 H 0 0 -1.9987 -3.8335 -2.2163 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 210 > 6.54272 > -8.82038 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0446 -4.1772 2.1260 N 0 0 0.0691 -3.2763 2.3913 C 0 0 2.0994 -3.7918 1.3505 C 0 0 -0.0271 -1.9960 1.9857 N 0 0 2.0967 -2.4704 0.8780 C 0 0 1.0267 -1.6599 1.2262 C 0 0 2.9929 -1.7761 0.1000 N 0 0 2.4795 -0.5698 -0.0226 C 0 0 1.2819 -0.4542 0.6293 N 0 0 3.1196 -4.6757 1.0536 N 0 0 -2.8828 -2.3467 -0.4811 P 0 0 -2.6864 -0.7853 -0.8328 O 0 0 -2.3800 -0.0431 -2.2323 P 0 0 -2.0295 1.4740 -1.8145 O 0 0 -1.4732 2.7238 -2.6703 P 0 0 0.7306 2.8571 -0.2097 C 0 0 3 0 0 0 0.5669 1.4631 -0.5319 O 0 0 1.4048 2.8276 1.1547 C 0 0 3 0 0 0 0.4231 0.7137 0.6918 C 0 0 3 0 0 0 0.7491 1.6518 1.8521 C 0 0 3 0 0 0 -0.6356 3.5454 -0.2637 C 0 0 -1.0258 3.8516 -1.6025 O 0 0 -0.0765 2.1846 -3.2829 O 0 0 -2.4263 3.2231 -3.7186 O 0 0 -0.9517 -0.6582 -2.6747 O 0 0 -3.4619 -0.1776 -3.2636 O 0 0 -3.3069 -2.3317 1.0790 O 0 0 -1.7012 -3.2196 -0.7883 O 0 0 -4.2465 -2.7758 -1.2325 O 0 0 -0.4600 2.0588 2.4865 O 0 0 1.3069 4.0411 1.8650 O 0 0 -0.7435 -3.6371 3.0123 H 0 0 2.9295 0.2468 -0.5703 H 0 0 3.0858 -5.6181 1.4177 H 0 0 3.8972 -4.3898 0.4745 H 0 0 1.3916 3.3069 -0.9587 H 0 0 2.4687 2.5986 1.0074 H 0 0 -0.6113 0.3541 0.7283 H 0 0 1.3913 1.2167 2.6247 H 0 0 -0.6018 4.5044 0.2606 H 0 0 -1.4267 2.9420 0.1911 H 0 0 0.5995 1.8081 -2.6812 H 0 0 -0.2018 -0.6129 -2.0444 H 0 0 -4.0760 -1.7884 1.3540 H 0 0 -4.2172 -2.9710 -2.1937 H 0 0 -0.8602 1.2671 2.8845 H 0 0 1.6685 3.8904 2.7553 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 211 > 6.55868 > -8.80442 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9005 -3.8647 4.1783 N 0 0 1.9608 -2.5942 4.6419 C 0 0 1.5677 -4.0699 2.8713 C 0 0 1.7301 -1.4443 3.9796 N 0 0 1.3084 -2.9332 2.0911 C 0 0 1.4051 -1.6912 2.7008 C 0 0 0.9593 -2.7966 0.7698 N 0 0 0.8464 -1.4996 0.5783 C 0 0 1.1026 -0.7848 1.7181 N 0 0 1.4930 -5.3483 2.3514 N 0 0 -1.4170 5.2702 2.3266 P 0 0 -2.0457 6.1783 1.1514 O 0 0 -2.3329 5.8965 -0.4105 P 0 0 -1.1453 4.9161 -0.8896 O 0 0 -0.7655 4.3294 -2.3450 P 0 0 0.4762 2.1152 0.1492 C 0 0 3 0 0 0 -0.0335 1.1780 1.1111 O 0 0 1.9555 1.7983 -0.0117 C 0 0 3 0 0 0 1.0724 0.6588 1.8765 C 0 0 3 0 0 0 2.3209 1.4007 1.4027 C 0 0 3 0 0 0 -0.3260 2.0229 -1.1391 C 0 0 0.1183 3.0055 -2.0624 O 0 0 -2.1669 3.7623 -2.9210 O 0 0 -0.1017 5.3269 -3.2505 O 0 0 -3.6275 4.9273 -0.3851 O 0 0 -2.5031 7.1337 -1.2432 O 0 0 -1.9664 5.9676 3.6771 O 0 0 0.0756 5.1266 2.2651 O 0 0 -2.2307 3.8763 2.2604 O 0 0 3.4960 0.6182 1.4640 O 0 0 2.6791 2.9356 -0.4427 O 0 0 2.2313 -2.4907 5.6873 H 0 0 0.5837 -1.0318 -0.3600 H 0 0 1.6856 -6.1413 2.9476 H 0 0 1.2476 -5.4988 1.3823 H 0 0 0.3595 3.1223 0.5641 H 0 0 2.1357 0.9803 -0.7182 H 0 0 0.8717 0.8675 2.9331 H 0 0 2.4798 2.2962 2.0168 H 0 0 -1.3942 2.1366 -0.9250 H 0 0 -0.2090 1.0377 -1.6025 H 0 0 -2.6918 3.1309 -2.3854 H 0 0 -3.5884 4.1007 0.1416 H 0 0 -2.9324 6.1008 3.7826 H 0 0 -1.9290 3.1252 2.8146 H 0 0 4.2178 1.1412 1.0761 H 0 0 3.6219 2.6982 -0.4468 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 212 > 6.5713 > -8.7918 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.1361 -0.5319 -0.7901 N 0 0 4.6541 -1.6294 -1.4198 C 0 0 4.3055 0.1667 0.0369 C 0 0 3.4197 -2.1645 -1.3547 N 0 0 2.9933 -0.3107 0.1767 C 0 0 2.6367 -1.4476 -0.5331 C 0 0 1.9319 0.1471 0.9177 N 0 0 0.9508 -0.6926 0.6642 C 0 0 1.3181 -1.6657 -0.2246 N 0 0 4.7501 1.2942 0.7014 N 0 0 -1.1069 5.0453 1.0741 P 0 0 -2.0357 3.7431 1.2782 O 0 0 -1.6698 2.1782 1.4243 P 0 0 -3.0980 1.4408 1.5557 O 0 0 -3.5109 -0.1121 1.7182 P 0 0 -1.8391 -2.8248 -0.5863 C 0 0 3 0 0 0 -0.6137 -2.9618 0.1576 O 0 0 -1.4834 -2.0018 -1.8148 C 0 0 3 0 0 0 0.4998 -2.7515 -0.7386 C 0 0 3 0 0 0 -0.1035 -2.5379 -2.1290 C 0 0 3 0 0 0 -2.9303 -2.2325 0.2982 C 0 0 -2.6776 -0.8555 0.5496 O 0 0 -2.7497 -0.5577 3.0741 O 0 0 -4.9918 -0.3572 1.7188 O 0 0 -1.1677 1.7712 -0.0576 O 0 0 -0.6973 1.8655 2.5241 O 0 0 -0.0756 5.0227 2.3170 O 0 0 -1.8737 6.3300 0.9441 O 0 0 -0.1759 4.7070 -0.2019 O 0 0 0.6369 -1.6837 -2.9771 O 0 0 -2.3800 -2.2365 -2.8835 O 0 0 5.3577 -2.1454 -2.0642 H 0 0 -0.0370 -0.6369 1.0972 H 0 0 4.1316 1.8104 1.3123 H 0 0 5.7022 1.6078 0.5719 H 0 0 -2.1513 -3.8367 -0.8761 H 0 0 -1.4423 -0.9243 -1.6232 H 0 0 1.1236 -3.6529 -0.7150 H 0 0 -0.1918 -3.5032 -2.6432 H 0 0 -2.9719 -2.7646 1.2544 H 0 0 -3.9036 -2.3113 -0.1967 H 0 0 -2.9299 -1.4454 3.4508 H 0 0 -1.7555 1.9484 -0.8225 H 0 0 0.4669 4.2199 2.4683 H 0 0 0.3708 3.8927 -0.1882 H 0 0 0.5977 -0.7820 -2.6162 H 0 0 -3.2627 -1.9499 -2.5933 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 213 > 6.66788 > -8.69522 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9680 4.0953 -4.3256 N 0 0 -0.8313 4.0100 -2.9811 C 0 0 -1.0357 2.9418 -5.0511 C 0 0 -0.7486 2.9081 -2.2103 N 0 0 -0.9585 1.7339 -4.3405 C 0 0 -0.8214 1.7981 -2.9617 C 0 0 -0.9925 0.4269 -4.7608 N 0 0 -0.8777 -0.2894 -3.6628 C 0 0 -0.7719 0.4930 -2.5436 N 0 0 -1.1740 2.9768 -6.4259 N 0 0 1.2890 2.4479 5.5370 P 0 0 0.7138 1.0004 5.1160 O 0 0 0.8542 0.1541 3.7493 P 0 0 -0.0351 -1.1671 4.0035 O 0 0 -0.2670 -2.5024 3.1272 P 0 0 -0.5219 -2.2707 -0.7786 C 0 0 3 0 0 0 -1.4089 -1.1499 -0.9862 O 0 0 0.8955 -1.7574 -1.0264 C 0 0 3 0 0 0 -0.6333 0.0499 -1.1654 C 0 0 3 0 0 0 0.7848 -0.2820 -0.7181 C 0 0 3 0 0 0 -0.8090 -2.8705 0.5968 C 0 0 -0.5006 -1.9416 1.6279 O 0 0 1.2077 -3.1636 3.0564 O 0 0 -1.3408 -3.4161 3.6415 O 0 0 -0.0214 1.0023 2.6875 O 0 0 2.2682 -0.1122 3.3225 O 0 0 0.4835 3.4781 4.5879 O 0 0 2.7838 2.5643 5.4662 O 0 0 0.6669 2.7176 7.0033 O 0 0 1.7872 0.4712 -1.3715 O 0 0 1.8764 -2.3805 -0.2203 O 0 0 -0.7820 4.9576 -2.4556 H 0 0 -0.8659 -1.3699 -3.6264 H 0 0 -1.2257 3.8678 -6.9005 H 0 0 -1.2226 2.1212 -6.9624 H 0 0 -0.7730 -3.0268 -1.5315 H 0 0 1.1848 -1.9029 -2.0740 H 0 0 -1.0725 0.8287 -0.5322 H 0 0 0.8997 -0.1188 0.3588 H 0 0 -1.8731 -3.1140 0.6846 H 0 0 -0.2292 -3.7882 0.7413 H 0 0 1.5412 -3.6604 3.8336 H 0 0 -0.9545 1.2126 2.9043 H 0 0 -0.4970 3.4524 4.5853 H 0 0 0.9809 3.4920 7.5172 H 0 0 1.6266 1.4085 -1.1680 H 0 0 1.8739 -3.3281 -0.4384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 214 > 6.74386 > -8.61924 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6468 -0.0370 3.6431 N 0 0 -1.5945 -0.4317 2.3497 C 0 0 -0.4801 0.0737 4.3401 C 0 0 -0.5159 -0.7430 1.6064 N 0 0 0.7060 -0.2342 3.6554 C 0 0 0.6094 -0.6237 2.3262 C 0 0 2.0172 -0.2277 4.0643 N 0 0 2.7042 -0.6094 3.0097 C 0 0 1.8975 -0.8592 1.9291 N 0 0 -0.4815 0.4704 5.6644 N 0 0 -4.0409 1.2436 -1.5932 P 0 0 -2.6209 1.7104 -2.1934 O 0 0 -1.3980 2.5448 -1.5549 P 0 0 -0.3537 2.7309 -2.7641 O 0 0 0.3678 1.7563 -3.8251 P 0 0 1.5017 -1.2111 -1.5114 C 0 0 3 0 0 0 1.8841 -0.4077 -0.3806 O 0 0 0.9597 -2.4839 -0.8871 C 0 0 3 0 0 0 2.3751 -1.3057 0.6350 C 0 0 3 0 0 0 1.9452 -2.7234 0.2443 C 0 0 3 0 0 0 0.4918 -0.4620 -2.3655 C 0 0 1.1594 0.6394 -2.9689 O 0 0 -0.8548 0.9724 -4.5372 O 0 0 1.2470 2.4980 -4.7927 O 0 0 -2.0107 4.0303 -1.3686 O 0 0 -0.8182 1.9633 -0.2990 O 0 0 -4.8365 2.6301 -1.3523 O 0 0 -3.9598 0.3618 -0.3820 O 0 0 -4.8177 0.5839 -2.8468 O 0 0 3.0842 -3.4282 -0.2481 O 0 0 0.8768 -3.5565 -1.8011 O 0 0 -2.5516 -0.5099 1.8475 H 0 0 3.7790 -0.7238 2.9705 H 0 0 -1.3584 0.6789 6.1217 H 0 0 0.3844 0.5522 6.1797 H 0 0 2.4054 -1.4059 -2.1044 H 0 0 -0.0392 -2.3076 -0.4748 H 0 0 3.4676 -1.2077 0.6404 H 0 0 1.5171 -3.3169 1.0580 H 0 0 -0.3413 -0.0975 -1.7624 H 0 0 0.1068 -1.1119 -3.1571 H 0 0 -1.5148 0.5064 -3.9814 H 0 0 -2.4090 4.4795 -2.1443 H 0 0 -4.9431 3.2513 -2.1037 H 0 0 -4.5959 -0.3334 -3.1143 H 0 0 3.7054 -3.5285 0.4934 H 0 0 1.7766 -3.7553 -2.1111 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 215 > 6.75516 > -8.60794 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5803 -4.5631 2.0833 N 0 0 1.2977 -3.4472 1.8145 C 0 0 -0.7471 -4.4345 2.3711 C 0 0 0.8831 -2.1666 1.7866 N 0 0 -1.2807 -3.1361 2.3651 C 0 0 -0.4261 -2.0832 2.0703 C 0 0 -2.5511 -2.6734 2.6112 N 0 0 -2.4720 -1.3677 2.4717 C 0 0 -1.2054 -0.9599 2.1425 N 0 0 -1.5197 -5.5439 2.6592 N 0 0 -0.0679 1.3874 -5.5782 P 0 0 -0.3684 0.1928 -4.5393 O 0 0 -0.8536 0.1492 -3.0027 P 0 0 0.3198 0.8846 -2.1763 O 0 0 1.8593 0.4785 -1.9170 P 0 0 1.2107 1.3841 1.2508 C 0 0 3 0 0 0 0.1396 0.5001 0.8588 O 0 0 0.6840 2.1608 2.4596 C 0 0 3 0 0 0 -0.8150 0.4182 1.9322 C 0 0 3 0 0 0 -0.2063 1.1368 3.1358 C 0 0 3 0 0 0 1.6154 2.2518 0.0666 C 0 0 2.4428 1.5453 -0.8530 O 0 0 1.7592 -0.9031 -1.0829 O 0 0 2.6828 0.3580 -3.1677 O 0 0 -2.0708 1.2103 -2.9325 O 0 0 -1.1983 -1.2201 -2.4928 O 0 0 -1.5327 1.9576 -5.9568 O 0 0 0.7503 0.9875 -6.7718 O 0 0 0.5798 2.5745 -4.6946 O 0 0 0.6034 0.2565 3.9068 O 0 0 -0.0847 3.2933 2.0704 O 0 0 2.3471 -3.6077 1.5921 H 0 0 -3.2912 -0.6724 2.5971 H 0 0 -1.0956 -6.4616 2.6619 H 0 0 -2.5013 -5.4463 2.8808 H 0 0 2.0442 0.7368 1.5507 H 0 0 1.5060 2.5116 3.0908 H 0 0 -1.7044 0.9564 1.5810 H 0 0 -0.9788 1.5637 3.7829 H 0 0 2.2100 3.1018 0.4165 H 0 0 0.7459 2.6480 -0.4672 H 0 0 1.2275 -0.9296 -0.2598 H 0 0 -1.8970 2.1468 -3.1655 H 0 0 -2.1351 2.2493 -5.2409 H 0 0 1.5287 2.5212 -4.4522 H 0 0 1.0037 0.7804 4.6215 H 0 0 -0.7662 3.0055 1.4403 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 216 > 6.80535 > -8.55775 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3852 5.0363 -0.0421 N 0 0 1.5135 4.4595 -0.5181 C 0 0 -0.4656 4.2840 0.7136 C 0 0 1.9442 3.1938 -0.3577 N 0 0 -0.1056 2.9471 0.9430 C 0 0 1.0761 2.4853 0.3815 C 0 0 -0.7190 1.9519 1.6618 N 0 0 0.0758 0.9098 1.5476 C 0 0 1.1537 1.1630 0.7394 N 0 0 -1.6268 4.8294 1.2283 N 0 0 -4.0522 -0.4997 0.2238 P 0 0 -3.1995 -1.0396 -1.0357 O 0 0 -1.6536 -0.8348 -1.4558 P 0 0 -0.8385 -1.5606 -0.2673 O 0 0 -0.6512 -3.1156 0.1223 P 0 0 2.5863 -1.9767 -0.0893 C 0 0 3 0 0 0 1.8487 -1.0935 0.7643 O 0 0 2.6475 -1.2658 -1.4338 C 0 0 3 0 0 0 2.2393 0.2479 0.4237 C 0 0 3 0 0 0 2.6624 0.2070 -1.0516 C 0 0 3 0 0 0 2.0069 -3.3878 -0.0385 C 0 0 0.7198 -3.5416 -0.6206 O 0 0 -0.3012 -3.0638 1.7001 O 0 0 -1.8395 -3.9689 -0.2166 O 0 0 -1.4847 -1.8361 -2.7139 O 0 0 -1.2619 0.5876 -1.7274 O 0 0 -3.7204 1.0794 0.3020 O 0 0 -5.5166 -0.8227 0.1553 O 0 0 -3.2893 -1.1153 1.5083 O 0 0 3.9893 0.7096 -1.1731 O 0 0 1.4957 -1.5276 -2.2191 O 0 0 2.1552 5.1046 -1.1084 H 0 0 -0.0877 -0.0463 2.0253 H 0 0 -2.2551 4.2701 1.7890 H 0 0 -1.8506 5.7971 1.0403 H 0 0 3.6012 -2.0200 0.3299 H 0 0 3.5244 -1.5848 -2.0067 H 0 0 3.0712 0.5330 1.0805 H 0 0 2.0176 0.8014 -1.7074 H 0 0 2.6749 -4.0614 -0.5859 H 0 0 1.9711 -3.7467 0.9951 H 0 0 -0.2894 -3.9015 2.2101 H 0 0 -0.6407 -1.8312 -3.2133 H 0 0 -4.2303 1.6413 0.9233 H 0 0 -2.3288 -0.9495 1.6145 H 0 0 3.9732 1.6407 -0.8925 H 0 0 1.5908 -1.0335 -3.0513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 217 > 6.83319 > -8.52991 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8594 -5.1199 2.0586 N 0 0 -1.4875 -4.1715 1.1673 C 0 0 -2.2889 -4.7256 3.2915 C 0 0 -1.4754 -2.8333 1.3173 N 0 0 -2.3134 -3.3461 3.5502 C 0 0 -1.9028 -2.4856 2.5407 C 0 0 -2.6836 -2.6395 4.6686 N 0 0 -2.5005 -1.3769 4.3499 C 0 0 -2.0313 -1.2295 3.0694 N 0 0 -2.6796 -5.6560 4.2365 N 0 0 -5.6325 5.8580 -2.2629 P 0 0 -4.7973 4.5391 -1.8599 O 0 0 -3.6828 4.2658 -0.7267 P 0 0 -3.2255 2.7367 -0.9562 O 0 0 -2.7038 1.9433 -2.2608 P 0 0 -1.1472 0.5877 0.2672 C 0 0 3 0 0 0 -2.1953 0.0463 1.0898 O 0 0 0.1346 0.1904 0.9793 C 0 0 3 0 0 0 -1.7301 0.0510 2.4549 C 0 0 3 0 0 0 -0.2399 0.3978 2.4352 C 0 0 3 0 0 0 -1.2528 0.0379 -1.1476 C 0 0 -2.4797 0.4220 -1.7617 O 0 0 -4.0317 1.8335 -3.1783 O 0 0 -1.5302 2.5727 -2.9542 O 0 0 -2.4061 5.1234 -1.2252 O 0 0 -4.1253 4.5736 0.6744 O 0 0 -6.3498 6.3036 -0.8838 O 0 0 -6.5812 5.6725 -3.4113 O 0 0 -4.5228 7.0084 -2.4955 O 0 0 -0.0836 1.7728 2.7838 O 0 0 1.2505 0.9525 0.5702 O 0 0 -1.1551 -4.5409 0.2031 H 0 0 -2.6880 -0.5325 4.9994 H 0 0 -2.6469 -6.6409 4.0114 H 0 0 -2.9977 -5.3618 5.1500 H 0 0 -1.2606 1.6776 0.2519 H 0 0 0.3576 -0.8680 0.8055 H 0 0 -2.3171 0.8094 2.9871 H 0 0 0.3800 -0.1895 3.1197 H 0 0 -1.2431 -1.0567 -1.1339 H 0 0 -0.4179 0.3759 -1.7696 H 0 0 -4.8437 1.4435 -2.7904 H 0 0 -2.0544 4.9680 -2.1275 H 0 0 -5.7957 6.4543 -0.0885 H 0 0 -4.0373 7.0330 -3.3473 H 0 0 -0.3619 1.8699 3.7106 H 0 0 1.0669 1.8850 0.7760 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 218 > 6.83343 > -8.52967 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.5842 -2.7040 -2.7287 N 0 0 -5.0269 -2.1116 -1.5943 C 0 0 -3.2776 -2.5402 -3.0871 C 0 0 -4.3431 -1.3466 -0.7221 N 0 0 -2.4757 -1.7575 -2.2412 C 0 0 -3.0664 -1.2096 -1.1122 C 0 0 -1.1488 -1.4064 -2.3092 N 0 0 -0.9358 -0.6623 -1.2442 C 0 0 -2.0676 -0.5091 -0.4890 N 0 0 -2.7807 -3.1267 -4.2358 N 0 0 -5.2072 -0.4751 3.8710 P 0 0 -5.1108 0.9526 3.1259 O 0 0 -5.3749 2.4493 3.6715 P 0 0 -4.1765 2.7370 4.7119 O 0 0 -2.6262 3.1434 4.5294 P 0 0 -0.4485 1.4995 1.6771 C 0 0 3 0 0 0 -1.4413 1.4553 0.6327 O 0 0 -0.3286 0.0737 2.2022 C 0 0 3 0 0 0 -2.2028 0.2369 0.7489 C 0 0 3 0 0 0 -1.7212 -0.4802 2.0065 C 0 0 3 0 0 0 -0.8530 2.5740 2.6882 C 0 0 -2.1142 2.2715 3.2701 O 0 0 -2.7046 4.6563 3.9609 O 0 0 -1.8020 2.9981 5.7762 O 0 0 -5.0287 3.3738 2.3908 O 0 0 -6.7505 2.6644 4.2328 O 0 0 -6.7607 -0.5787 4.3084 O 0 0 -4.2384 -0.6666 5.0014 O 0 0 -5.0864 -1.5704 2.6902 O 0 0 -1.7320 -1.8898 1.8880 O 0 0 0.0830 0.0218 3.5538 O 0 0 -6.0727 -2.2761 -1.3581 H 0 0 0.0115 -0.2147 -0.9759 H 0 0 -3.3930 -3.6825 -4.8177 H 0 0 -1.8126 -3.0062 -4.5010 H 0 0 0.5002 1.8072 1.2228 H 0 0 0.3965 -0.4933 1.6062 H 0 0 -3.2567 0.5199 0.8449 H 0 0 -2.3559 -0.2211 2.8594 H 0 0 -0.9487 3.5381 2.1776 H 0 0 -0.0996 2.6690 3.4767 H 0 0 -3.2439 4.8373 3.1622 H 0 0 -4.1695 3.2490 1.9343 H 0 0 -7.4532 -0.4766 3.6217 H 0 0 -4.1997 -1.8048 2.3431 H 0 0 -1.3391 -2.2561 2.6985 H 0 0 0.0598 -0.9093 3.8326 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 219 > 6.88386 > -8.47924 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2037 -3.3164 1.3808 N 0 0 3.1516 -2.1176 0.7546 C 0 0 2.1531 -3.6904 2.1664 C 0 0 2.1744 -1.1924 0.7887 N 0 0 1.0798 -2.7912 2.2701 C 0 0 1.1609 -1.5951 1.5699 C 0 0 -0.1016 -2.8654 2.9667 N 0 0 -0.7272 -1.7405 2.6974 C 0 0 -0.0052 -0.9358 1.8525 N 0 0 2.1586 -4.9056 2.8255 N 0 0 1.3032 6.7638 -0.1508 P 0 0 2.2992 5.9232 -1.0996 O 0 0 2.5338 5.9201 -2.6963 P 0 0 3.4342 4.6099 -2.9728 O 0 0 3.1166 3.0296 -2.8853 P 0 0 0.5278 1.7347 -0.2273 C 0 0 3 0 0 0 -0.1462 0.4849 -0.0182 O 0 0 1.2007 2.0631 1.0963 C 0 0 3 0 0 0 -0.4491 0.3644 1.3861 C 0 0 3 0 0 0 0.1614 1.5799 2.0861 C 0 0 3 0 0 0 1.4899 1.6196 -1.3995 C 0 0 2.0668 2.8880 -1.6650 O 0 0 2.2239 2.7550 -4.2063 O 0 0 4.3373 2.1622 -2.7770 O 0 0 1.0823 5.5374 -3.2968 O 0 0 3.1105 7.1962 -3.2371 O 0 0 1.4239 8.2810 -0.6965 O 0 0 1.5671 6.6237 1.3203 O 0 0 -0.1827 6.3196 -0.6033 O 0 0 0.7215 1.2791 3.3493 O 0 0 1.4370 3.4526 1.2203 O 0 0 4.0132 -1.8709 0.1436 H 0 0 -1.6966 -1.4545 3.0827 H 0 0 2.9509 -5.5251 2.7245 H 0 0 1.3788 -5.1814 3.4069 H 0 0 -0.2264 2.4981 -0.4624 H 0 0 2.1519 1.5353 1.2251 H 0 0 -1.5412 0.3844 1.4832 H 0 0 -0.6071 2.3485 2.2365 H 0 0 0.9551 1.2686 -2.2889 H 0 0 2.2817 0.8926 -1.1902 H 0 0 1.4217 3.2966 -4.3621 H 0 0 0.6201 4.7457 -2.9482 H 0 0 1.2484 8.4608 -1.6447 H 0 0 -0.5456 5.4725 -0.2675 H 0 0 1.1504 2.0862 3.6806 H 0 0 1.7794 3.6132 2.1160 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 220 > 7.01526 > -8.34784 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4605 3.0132 0.0216 N 0 0 -1.0255 1.9489 -0.6910 C 0 0 -0.6101 3.5879 0.9176 C 0 0 0.1710 1.3311 -0.6422 N 0 0 0.6747 3.0333 1.0287 C 0 0 0.9850 1.9349 0.2370 C 0 0 1.7466 3.3882 1.8089 N 0 0 2.6941 2.5344 1.4913 C 0 0 2.2874 1.6353 0.5359 N 0 0 -1.0068 4.6763 1.6716 N 0 0 -5.1796 -0.7529 -0.4855 P 0 0 -3.9966 -1.8001 -0.1465 O 0 0 -2.4194 -1.5853 0.1181 P 0 0 -1.8365 -3.0700 0.3564 O 0 0 -0.3589 -3.5792 0.7615 P 0 0 2.8440 -1.6767 -0.4127 C 0 0 3 0 0 0 2.7021 -0.6667 0.5990 O 0 0 2.4788 -0.9600 -1.6993 C 0 0 3 0 0 0 3.1294 0.5825 0.0126 C 0 0 3 0 0 0 3.2057 0.3606 -1.5054 C 0 0 3 0 0 0 2.0215 -2.9075 -0.0657 C 0 0 0.6290 -2.6237 -0.0970 O 0 0 -0.1789 -3.0343 2.2741 O 0 0 -0.1314 -5.0530 0.5927 O 0 0 -1.8407 -1.1977 -1.3407 O 0 0 -2.0930 -0.6066 1.2080 O 0 0 -5.1032 0.3088 0.7305 O 0 0 -6.5237 -1.3855 -0.6946 O 0 0 -4.6071 0.0760 -1.7491 O 0 0 2.6493 1.4078 -2.2733 O 0 0 2.9560 -1.6666 -2.8279 O 0 0 -1.7405 1.5395 -1.3960 H 0 0 3.6882 2.5171 1.9174 H 0 0 -1.9407 5.0469 1.5607 H 0 0 -0.3734 5.1033 2.3339 H 0 0 3.8998 -1.9814 -0.4309 H 0 0 1.4002 -0.8083 -1.8093 H 0 0 4.1454 0.7696 0.3834 H 0 0 4.2559 0.2621 -1.8087 H 0 0 2.2892 -3.2556 0.9380 H 0 0 2.2182 -3.7123 -0.7810 H 0 0 -0.6131 -3.5205 3.0069 H 0 0 -2.0116 -1.8022 -2.0938 H 0 0 -5.7974 0.9977 0.8036 H 0 0 -5.1935 0.7219 -2.1975 H 0 0 2.6708 1.1330 -3.2055 H 0 0 2.7902 -1.1137 -3.6103 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 221 > 7.05105 > -8.31205 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0862 1.2914 -6.6001 N 0 0 -3.4577 1.6500 -5.3482 C 0 0 -2.0703 0.3927 -6.7503 C 0 0 -2.9541 1.2367 -4.1693 N 0 0 -1.4757 -0.1016 -5.5792 C 0 0 -1.9594 0.3566 -4.3628 C 0 0 -0.4549 -1.0007 -5.3842 N 0 0 -0.3225 -1.0910 -4.0776 C 0 0 -1.2081 -0.2849 -3.4139 N 0 0 -1.6557 -0.0056 -8.0071 N 0 0 -0.6768 0.7832 4.6406 P 0 0 0.8657 0.3651 4.8534 O 0 0 2.0645 -0.0502 3.8594 P 0 0 1.3800 -0.9974 2.7492 O 0 0 1.0200 -2.5705 2.7714 P 0 0 -0.4513 -0.9473 0.0096 C 0 0 3 0 0 0 -0.1338 -0.4809 -1.3161 O 0 0 -1.9777 -1.0753 0.0992 C 0 0 3 0 0 0 -1.3573 -0.1336 -1.9816 C 0 0 3 0 0 0 -2.4421 -0.9938 -1.3431 C 0 0 3 0 0 0 0.3021 -2.2534 0.2443 C 0 0 0.0023 -2.7715 1.5311 O 0 0 2.3864 -3.2809 2.2770 O 0 0 0.4948 -3.0838 4.0805 O 0 0 2.3889 1.3104 3.0492 O 0 0 3.2587 -0.6527 4.5414 O 0 0 -1.3860 -0.5320 4.0259 O 0 0 -1.3468 1.3095 5.8768 O 0 0 -0.6639 1.8132 3.3961 O 0 0 -2.4793 -2.3030 -1.9009 O 0 0 -2.5050 0.0287 0.8337 O 0 0 -4.2699 2.3665 -5.2892 H 0 0 0.3904 -1.7236 -3.5663 H 0 0 -0.9033 -0.6723 -8.1149 H 0 0 -2.1088 0.3744 -8.8269 H 0 0 -0.0935 -0.1931 0.7194 H 0 0 -2.3022 -1.9885 0.6063 H 0 0 -1.5317 0.9307 -1.7804 H 0 0 -3.4343 -0.5481 -1.4617 H 0 0 0.0247 -3.0077 -0.4984 H 0 0 1.3808 -2.0971 0.1291 H 0 0 3.1153 -3.4033 2.9220 H 0 0 1.6721 1.7661 2.5608 H 0 0 -2.3646 -0.5584 3.9644 H 0 0 -0.3453 1.5001 2.5235 H 0 0 -1.5780 -2.6645 -1.9042 H 0 0 -2.2025 0.8522 0.4152 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 222 > 7.11012 > -8.25298 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6427 -3.4042 3.4643 N 0 0 -3.7703 -2.3182 2.6655 C 0 0 -2.3905 -3.8031 3.8312 C 0 0 -2.8045 -1.5322 2.1516 N 0 0 -1.3108 -3.0476 3.3490 C 0 0 -1.5918 -1.9591 2.5371 C 0 0 0.0451 -3.1781 3.5273 N 0 0 0.5778 -2.1928 2.8355 C 0 0 -0.3710 -1.4198 2.2216 N 0 0 -2.2086 -4.9067 4.6432 N 0 0 -2.3625 1.5082 -4.4533 P 0 0 -0.9377 1.7367 -3.7378 O 0 0 0.3705 2.5712 -4.1813 P 0 0 1.4493 2.2045 -3.0381 O 0 0 2.1028 0.7980 -2.5839 P 0 0 1.9394 0.7789 1.0968 C 0 0 3 0 0 0 1.1358 -0.3715 0.7428 O 0 0 1.2599 1.4025 2.3102 C 0 0 3 0 0 0 -0.1602 -0.2662 1.3643 C 0 0 3 0 0 0 -0.2001 1.0971 2.0499 C 0 0 3 0 0 0 1.9787 1.7168 -0.1081 C 0 0 2.7587 1.1140 -1.1385 O 0 0 0.8228 -0.1306 -2.2427 O 0 0 3.0484 0.2034 -3.5866 O 0 0 0.9056 1.7750 -5.4821 O 0 0 0.1364 4.0383 -4.3892 O 0 0 -2.0392 0.6072 -5.7547 O 0 0 -3.1118 2.7740 -4.7558 O 0 0 -3.1542 0.4944 -3.4758 O 0 0 -1.0102 1.1466 3.2040 O 0 0 1.6924 0.7358 3.4923 O 0 0 -4.7876 -2.0463 2.4050 H 0 0 1.6381 -1.9991 2.7487 H 0 0 -3.0120 -5.4257 4.9696 H 0 0 -1.2794 -5.1992 4.9140 H 0 0 2.9449 0.4074 1.3229 H 0 0 1.4585 2.4703 2.4401 H 0 0 -0.9119 -0.3244 0.5689 H 0 0 -0.5941 1.8295 1.3341 H 0 0 2.4629 2.6621 0.1548 H 0 0 0.9732 1.9344 -0.4820 H 0 0 0.9657 -1.0827 -2.0552 H 0 0 1.6598 2.1463 -5.9872 H 0 0 -1.5621 -0.2414 -5.6366 H 0 0 -2.7358 -0.3601 -3.2385 H 0 0 -0.8926 2.0237 3.6069 H 0 0 2.6447 0.9059 3.5908 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 223 > 7.14373 > -8.21937 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.0758 -0.1920 1.8287 N 0 0 3.8640 0.2262 1.3945 C 0 0 5.5275 -1.4153 1.4285 C 0 0 2.9934 -0.4103 0.5887 N 0 0 4.6901 -2.1620 0.5845 C 0 0 3.4713 -1.6075 0.2179 C 0 0 4.8485 -3.4022 0.0161 N 0 0 3.7527 -3.5986 -0.6839 C 0 0 2.8843 -2.5399 -0.5949 N 0 0 6.7595 -1.8862 1.8429 N 0 0 -4.5777 5.3883 1.7211 P 0 0 -3.8934 3.9571 1.4258 O 0 0 -4.4893 2.5638 0.8733 P 0 0 -3.2228 1.5652 0.8653 O 0 0 -3.0959 0.0013 0.4885 P 0 0 -0.0880 -0.8821 -1.0498 C 0 0 3 0 0 0 0.6203 -1.9335 -0.3675 O 0 0 0.8820 -0.3561 -2.0925 C 0 0 3 0 0 0 1.6032 -2.4770 -1.2727 C 0 0 3 0 0 0 1.5464 -1.6375 -2.5510 C 0 0 3 0 0 0 -0.5353 0.1758 -0.0530 C 0 0 -1.5503 -0.3703 0.7851 O 0 0 -3.8900 -0.7409 1.6858 O 0 0 -3.5823 -0.3527 -0.8871 O 0 0 -5.3940 2.0205 2.0978 O 0 0 -5.2107 2.6645 -0.4390 O 0 0 -5.2755 5.7720 0.3140 O 0 0 -3.6456 6.4338 2.2584 O 0 0 -5.8325 5.0332 2.6749 O 0 0 2.8000 -1.4142 -3.1656 O 0 0 0.1939 0.2883 -3.1481 O 0 0 3.5545 1.2054 1.7433 H 0 0 3.5345 -4.4793 -1.2728 H 0 0 7.3335 -1.3176 2.4503 H 0 0 7.0921 -2.7929 1.5439 H 0 0 -0.9684 -1.3363 -1.5225 H 0 0 1.6079 0.3476 -1.6708 H 0 0 1.3052 -3.5098 -1.4894 H 0 0 0.9112 -2.1383 -3.2921 H 0 0 0.2893 0.4768 0.5998 H 0 0 -0.9149 1.0668 -0.5639 H 0 0 -3.6295 -0.5550 2.6128 H 0 0 -4.9828 1.9227 2.9828 H 0 0 -5.6713 6.6632 0.2093 H 0 0 -5.6725 4.8690 3.6285 H 0 0 3.3290 -0.8402 -2.5864 H 0 0 0.8472 0.4935 -3.8386 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 224 > 7.16371 > -8.19939 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1357 -3.3771 0.3440 N 0 0 2.0509 -2.1735 -0.2694 C 0 0 1.4679 -3.5612 1.5190 C 0 0 1.3755 -1.0762 0.1203 N 0 0 0.7322 -2.4725 2.0141 C 0 0 0.7335 -1.2954 1.2777 C 0 0 -0.0320 -2.3344 3.1474 N 0 0 -0.4860 -1.1007 3.1033 C 0 0 -0.0547 -0.4297 1.9870 N 0 0 1.5222 -4.7724 2.1835 N 0 0 0.7081 7.1881 1.4816 P 0 0 1.1008 7.4903 -0.0517 O 0 0 1.6522 6.5532 -1.2424 P 0 0 0.4369 5.5443 -1.5787 O 0 0 0.2779 4.4374 -2.7459 P 0 0 0.1292 2.2212 -0.2004 C 0 0 3 0 0 0 -0.6154 1.0812 0.2599 O 0 0 1.3099 2.3209 0.7521 C 0 0 3 0 0 0 -0.3999 0.9476 1.6794 C 0 0 3 0 0 0 0.6727 1.9602 2.0808 C 0 0 3 0 0 0 0.5202 2.0232 -1.6579 C 0 0 1.1389 3.1780 -2.2031 O 0 0 -1.2744 3.9997 -2.6225 O 0 0 0.6809 4.9155 -4.1110 O 0 0 1.6708 7.5535 -2.5137 O 0 0 2.9694 5.8899 -0.9646 O 0 0 -0.3976 6.0135 1.3798 O 0 0 0.2515 8.3878 2.2599 O 0 0 1.9944 6.4398 2.1094 O 0 0 0.0352 3.1075 2.6404 O 0 0 1.9002 3.6012 0.7451 O 0 0 2.6013 -2.0829 -1.1996 H 0 0 -1.1259 -0.6409 3.8444 H 0 0 2.0619 -5.5333 1.7941 H 0 0 1.0285 -4.9035 3.0560 H 0 0 -0.5080 3.1094 -0.1117 H 0 0 2.0739 1.5788 0.4946 H 0 0 -1.3600 1.1537 2.1675 H 0 0 1.3995 1.5960 2.8134 H 0 0 -0.3469 1.7370 -2.2631 H 0 0 1.2262 1.1905 -1.7519 H 0 0 -1.9625 4.5819 -3.0086 H 0 0 0.8474 8.0295 -2.7531 H 0 0 -0.1660 5.1877 0.9045 H 0 0 2.7637 6.9772 2.3945 H 0 0 -0.3822 2.8298 3.4738 H 0 0 2.5566 3.6255 1.4620 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 225 > 7.17759 > -8.18551 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1137 5.8898 -0.9461 N 0 0 -0.6931 5.1378 -0.1606 C 0 0 1.1849 5.2935 -1.5452 C 0 0 -0.5969 3.8275 0.1364 N 0 0 1.3757 3.9247 -1.2994 C 0 0 0.4670 3.2809 -0.4726 C 0 0 2.3375 3.0455 -1.7350 N 0 0 2.0235 1.8926 -1.1831 C 0 0 0.8963 1.9806 -0.4107 N 0 0 2.0378 6.0198 -2.3548 N 0 0 -4.7008 -1.5659 1.1314 P 0 0 -3.3578 -1.9622 0.3311 O 0 0 -2.6922 -3.3931 -0.0034 P 0 0 -1.2723 -3.0195 -0.6641 O 0 0 -0.0413 -3.9146 -1.1936 P 0 0 1.0207 -1.2961 0.4002 C 0 0 3 0 0 0 0.3633 -0.3064 -0.4107 O 0 0 1.8165 -0.5160 1.4353 C 0 0 3 0 0 0 0.2642 0.9160 0.3481 C 0 0 3 0 0 0 0.8726 0.6318 1.7212 C 0 0 3 0 0 0 1.8841 -2.2003 -0.4698 C 0 0 1.1469 -2.8616 -1.4927 O 0 0 0.4365 -4.7453 0.1087 O 0 0 -0.3961 -4.7799 -2.3695 O 0 0 -2.2940 -3.9771 1.4506 O 0 0 -3.5498 -4.3057 -0.8301 O 0 0 -4.3853 -1.9334 2.6723 O 0 0 -5.9542 -2.1850 0.5852 O 0 0 -4.6830 0.0502 1.1162 O 0 0 1.5439 1.7326 2.2997 O 0 0 2.0572 -1.2798 2.6022 O 0 0 -1.5289 5.6627 0.2892 H 0 0 2.5759 0.9720 -1.3097 H 0 0 1.8687 7.0057 -2.5023 H 0 0 2.8318 5.5774 -2.7976 H 0 0 0.2434 -1.8869 0.8965 H 0 0 2.7756 -0.1493 1.0519 H 0 0 -0.7992 1.1645 0.4377 H 0 0 0.0948 0.3056 2.4233 H 0 0 2.6449 -1.6042 -0.9847 H 0 0 2.4073 -2.9499 0.1318 H 0 0 0.6304 -4.2666 0.9423 H 0 0 -1.7400 -3.4278 2.0447 H 0 0 -5.1074 -1.8679 3.3328 H 0 0 -3.8889 0.5186 1.4510 H 0 0 0.8915 2.4444 2.4158 H 0 0 2.6067 -2.0402 2.3473 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 226 > 7.27931 > -8.08379 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9173 -3.8485 -2.5066 N 0 0 2.7402 -3.2065 -2.3217 C 0 0 4.9637 -3.5447 -1.6860 C 0 0 2.4274 -2.2684 -1.4081 N 0 0 4.7400 -2.5746 -0.6960 C 0 0 3.4794 -1.9971 -0.6212 C 0 0 5.5687 -2.0556 0.2686 N 0 0 4.8299 -1.1829 0.9185 C 0 0 3.5544 -1.1087 0.4177 N 0 0 6.1859 -4.1736 -1.8337 N 0 0 -5.9282 3.7910 1.5613 P 0 0 -4.7090 2.8277 1.1330 O 0 0 -3.1209 2.9324 1.3956 P 0 0 -2.4819 1.7050 0.5671 O 0 0 -2.7085 1.1939 -0.9480 P 0 0 0.4054 0.2095 0.0693 C 0 0 3 0 0 0 1.8152 0.3712 -0.1558 O 0 0 0.2714 -1.0343 0.9343 C 0 0 3 0 0 0 2.5207 -0.2374 0.9448 C 0 0 3 0 0 0 1.4737 -0.8955 1.8461 C 0 0 3 0 0 0 -0.3255 0.1285 -1.2629 C 0 0 -1.7182 -0.0775 -1.0818 O 0 0 -4.1721 0.5079 -0.8817 O 0 0 -2.5636 2.2520 -2.0023 O 0 0 -2.6767 4.2345 0.5463 O 0 0 -2.7265 2.9742 2.8432 O 0 0 -7.2281 3.1518 0.8457 O 0 0 -6.0770 3.9766 3.0441 O 0 0 -5.6838 5.1651 0.7477 O 0 0 1.8881 -2.1385 2.3788 O 0 0 -0.9430 -1.0599 1.6616 O 0 0 1.9429 -3.4865 -3.0018 H 0 0 5.1597 -0.5816 1.7549 H 0 0 6.9599 -3.9469 -1.2239 H 0 0 6.3071 -4.8680 -2.5583 H 0 0 0.0509 1.0900 0.6189 H 0 0 0.3318 -1.9574 0.3483 H 0 0 3.0276 0.5698 1.4869 H 0 0 1.2412 -0.2335 2.6895 H 0 0 0.0620 -0.7022 -1.8623 H 0 0 -0.1470 1.0343 -1.8533 H 0 0 -4.5813 0.1869 -1.7132 H 0 0 -2.8923 4.2721 -0.4098 H 0 0 -7.2124 3.0082 -0.1244 H 0 0 -5.5846 5.1272 -0.2272 H 0 0 1.1288 -2.5216 2.8502 H 0 0 -1.0122 -0.2344 2.1707 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 227 > 7.31233 > -8.05077 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3643 4.6186 1.6130 N 0 0 -0.5851 3.2841 1.5573 C 0 0 0.8314 5.1030 1.1702 C 0 0 0.2340 2.3135 1.1113 N 0 0 1.7589 4.1684 0.6830 C 0 0 1.3977 2.8277 0.6865 C 0 0 3.0241 4.3277 0.1733 N 0 0 3.4248 3.1124 -0.1297 C 0 0 2.4760 2.1656 0.1639 N 0 0 1.1039 6.4580 1.2055 N 0 0 -3.9893 -2.7143 -0.3978 P 0 0 -3.5069 -4.2424 -0.5715 O 0 0 -2.0694 -4.9655 -0.4710 P 0 0 -1.6092 -4.7169 1.0562 O 0 0 -0.3805 -3.8683 1.6709 P 0 0 1.2748 -1.0223 0.6056 C 0 0 3 0 0 0 2.1428 0.0213 1.0764 O 0 0 0.7373 -0.5359 -0.7308 C 0 0 3 0 0 0 2.6442 0.7436 -0.0667 C 0 0 3 0 0 0 1.9546 0.1617 -1.3031 C 0 0 3 0 0 0 0.2023 -1.3095 1.6463 C 0 0 -0.6623 -2.3458 1.2081 O 0 0 -0.7025 -3.8599 3.2563 O 0 0 0.9763 -4.4043 1.3162 O 0 0 -2.4535 -6.5361 -0.4796 O 0 0 -1.0678 -4.5618 -1.5118 O 0 0 -2.8648 -1.8330 -1.1506 O 0 0 -5.3921 -2.4598 -0.8687 O 0 0 -3.7439 -2.3966 1.1669 O 0 0 1.6219 1.1140 -2.2942 O 0 0 0.3289 -1.6186 -1.5462 O 0 0 -1.5525 2.9549 1.9213 H 0 0 4.3832 2.8577 -0.5615 H 0 0 0.4088 7.0991 1.5631 H 0 0 1.9912 6.8147 0.8770 H 0 0 1.8785 -1.9266 0.4567 H 0 0 -0.1072 0.1522 -0.6146 H 0 0 3.7229 0.5532 -0.1176 H 0 0 2.6144 -0.5753 -1.7777 H 0 0 -0.4037 -0.4169 1.8352 H 0 0 0.6621 -1.5740 2.6054 H 0 0 -1.5801 -3.5435 3.5589 H 0 0 -2.6766 -6.9656 -1.3327 H 0 0 -3.0228 -0.8742 -1.2831 H 0 0 -2.8494 -2.5303 1.5445 H 0 0 0.9246 1.6929 -1.9429 H 0 0 0.1071 -1.2575 -2.4215 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 228 > 7.31461 > -8.04849 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0667 0.6891 3.6972 N 0 0 -0.9858 0.4768 2.3630 C 0 0 -0.1359 0.1111 4.5095 C 0 0 -0.0832 -0.2524 1.6805 N 0 0 0.8519 -0.6737 3.8944 C 0 0 0.8134 -0.8036 2.5130 C 0 0 1.9084 -1.3785 4.4185 N 0 0 2.5011 -1.9263 3.3799 C 0 0 1.8788 -1.6045 2.2010 N 0 0 -0.1762 0.2995 5.8780 N 0 0 6.3875 -4.9236 -2.5028 P 0 0 5.5747 -5.4813 -3.7786 O 0 0 4.7701 -4.7363 -4.9619 P 0 0 3.6736 -3.8206 -4.2108 O 0 0 2.6692 -2.6892 -4.7766 P 0 0 1.4681 -1.4787 -1.2126 C 0 0 3 0 0 0 2.1717 -0.9931 -0.0556 O 0 0 0.6424 -2.6559 -0.7029 C 0 0 3 0 0 0 2.3101 -2.0686 0.8937 C 0 0 3 0 0 0 1.5163 -3.2663 0.3747 C 0 0 3 0 0 0 2.4855 -1.7683 -2.3148 C 0 0 1.8217 -2.1768 -3.4988 O 0 0 3.6480 -1.4534 -5.1391 O 0 0 1.8191 -3.1477 -5.9270 O 0 0 5.8379 -3.6666 -5.5361 O 0 0 4.2019 -5.6594 -6.0003 O 0 0 5.2412 -4.3003 -1.5496 O 0 0 7.5017 -3.9709 -2.8247 O 0 0 6.8522 -6.2466 -1.7008 O 0 0 2.4123 -4.2167 -0.1937 O 0 0 0.2319 -3.5767 -1.6883 O 0 0 -1.7515 0.9598 1.7656 H 0 0 3.3765 -2.5602 3.4190 H 0 0 -0.9034 0.8740 6.2814 H 0 0 0.5145 -0.1286 6.4794 H 0 0 0.7935 -0.6909 -1.5681 H 0 0 -0.2622 -2.2579 -0.2281 H 0 0 3.3814 -2.2906 0.9698 H 0 0 0.9308 -3.7894 1.1376 H 0 0 3.2029 -2.5314 -2.0024 H 0 0 3.0621 -0.8604 -2.5226 H 0 0 4.2697 -1.1179 -4.4591 H 0 0 6.2537 -3.0312 -4.9154 H 0 0 4.4856 -4.8673 -1.2860 H 0 0 7.6392 -6.7399 -2.0158 H 0 0 2.9736 -4.5523 0.5262 H 0 0 1.0265 -4.0092 -2.0443 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 229 > 7.32102 > -8.04208 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 -0.6230 6.4569 N 0 0 3.6140 -0.3682 5.4198 C 0 0 1.4851 -0.2068 6.3747 C 0 0 3.3448 0.2605 4.2593 N 0 0 1.1018 0.4631 5.2029 C 0 0 2.0604 0.6490 4.2179 C 0 0 -0.0997 1.0033 4.8148 N 0 0 0.1217 1.5068 3.6193 C 0 0 1.4132 1.3129 3.2079 N 0 0 0.5987 -0.4411 7.4089 N 0 0 -4.7256 -2.2546 -0.4468 P 0 0 -3.6195 -1.9152 -1.5712 O 0 0 -3.5335 -0.7137 -2.6447 P 0 0 -2.3672 0.2584 -2.1024 O 0 0 -2.1768 1.0568 -0.7147 P 0 0 0.8176 2.8870 0.2995 C 0 0 3 0 0 0 1.0122 1.5964 0.9102 O 0 0 1.3494 3.9036 1.2977 C 0 0 3 0 0 0 2.0078 1.7181 1.9457 C 0 0 3 0 0 0 2.5235 3.1540 1.8870 C 0 0 3 0 0 0 -0.6553 3.0824 -0.0286 C 0 0 -1.0307 2.1507 -1.0387 O 0 0 -3.5277 1.9386 -0.5978 O 0 0 -1.8971 0.1805 0.4720 O 0 0 -2.8524 -1.4156 -3.9326 O 0 0 -4.8391 -0.0315 -2.9329 O 0 0 -4.0140 -3.3937 0.4531 O 0 0 -6.0706 -2.6489 -0.9846 O 0 0 -4.7483 -0.9690 0.5301 O 0 0 2.9136 3.6836 3.1378 O 0 0 1.7745 5.0950 0.6625 O 0 0 4.6333 -0.7187 5.5413 H 0 0 -0.6160 2.0161 3.0157 H 0 0 0.9147 -0.9260 8.2377 H 0 0 -0.3617 -0.1315 7.3457 H 0 0 1.4025 2.8962 -0.6292 H 0 0 0.6198 4.1627 2.0737 H 0 0 2.8091 1.0054 1.7216 H 0 0 3.3837 3.2236 1.2090 H 0 0 -0.8386 4.0870 -0.4211 H 0 0 -1.2807 2.9386 0.8586 H 0 0 -3.7759 2.5246 -1.3441 H 0 0 -1.9965 -1.8812 -3.8205 H 0 0 -3.1365 -3.2044 0.8484 H 0 0 -5.2384 -0.1676 0.2480 H 0 0 3.6412 3.1326 3.4736 H 0 0 0.9970 5.4928 0.2353 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 230 > 7.33626 > -8.02684 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5712 1.1315 0.6553 N 0 0 2.2320 1.0136 0.4963 C 0 0 4.3584 0.0565 0.3710 C 0 0 1.5182 -0.0535 0.0843 N 0 0 3.7140 -1.1092 -0.0706 C 0 0 2.3300 -1.0879 -0.1843 C 0 0 4.2129 -2.3349 -0.4368 N 0 0 3.1583 -3.0441 -0.7733 C 0 0 1.9924 -2.3345 -0.6363 N 0 0 5.7316 0.1266 0.5110 N 0 0 -1.2041 4.1792 -0.0025 P 0 0 -1.4142 3.8346 1.5611 O 0 0 -1.8976 2.5037 2.3357 P 0 0 -2.9712 1.8449 1.3288 O 0 0 -3.5882 0.3610 1.2079 P 0 0 -1.5224 -2.5203 -0.3752 C 0 0 3 0 0 0 -0.2014 -2.6203 0.1804 O 0 0 -1.3073 -1.7037 -1.6366 C 0 0 3 0 0 0 0.6803 -2.8571 -0.9396 C 0 0 3 0 0 0 -0.0312 -2.3185 -2.1902 C 0 0 3 0 0 0 -2.5055 -1.9472 0.6352 C 0 0 -2.3098 -0.5493 0.8055 O 0 0 -3.8842 -0.0554 2.7421 O 0 0 -4.7651 0.2475 0.2829 O 0 0 -0.6240 1.5156 2.2281 O 0 0 -2.3988 2.7249 3.7324 O 0 0 -0.5391 2.8392 -0.6143 O 0 0 -0.4338 5.4379 -0.2729 O 0 0 -2.7028 4.1544 -0.6073 O 0 0 0.7267 -1.3536 -2.8993 O 0 0 -2.3783 -1.8435 -2.5494 O 0 0 1.6603 1.9032 0.7340 H 0 0 3.1775 -4.0679 -1.1216 H 0 0 6.3137 -0.6699 0.2902 H 0 0 6.1588 0.9858 0.8291 H 0 0 -1.8553 -3.5387 -0.6194 H 0 0 -1.1536 -0.6372 -1.4337 H 0 0 0.7728 -3.9477 -1.0237 H 0 0 -0.2466 -3.1397 -2.8842 H 0 0 -3.5286 -2.1291 0.2900 H 0 0 -2.3749 -2.4242 1.6116 H 0 0 -4.6776 0.3112 3.1870 H 0 0 0.1295 1.6449 2.8425 H 0 0 -0.2198 2.8481 -1.5415 H 0 0 -3.2844 4.9314 -0.4651 H 0 0 0.1634 -1.0077 -3.6127 H 0 0 -3.1773 -1.4945 -2.1191 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 231 > 7.36893 > -7.99417 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3455 -4.5041 1.9862 N 0 0 1.0515 -3.3500 2.0272 C 0 0 -0.9661 -4.4566 1.6132 C 0 0 0.6387 -2.1013 1.7409 N 0 0 -1.4961 -3.1963 1.2948 C 0 0 -0.6536 -2.0966 1.3788 C 0 0 -2.7542 -2.8127 0.8965 N 0 0 -2.6814 -1.5078 0.7453 C 0 0 -1.4287 -1.0252 1.0229 N 0 0 -1.7290 -5.6081 1.5576 N 0 0 5.9632 4.1241 3.3005 P 0 0 5.5747 3.2295 4.5861 O 0 0 4.2693 2.3272 4.8807 P 0 0 4.3593 1.1213 3.8128 O 0 0 3.3625 -0.1138 3.5210 P 0 0 0.8687 1.7037 1.0477 C 0 0 3 0 0 0 0.3072 0.4913 0.4981 O 0 0 -0.2067 2.3061 1.9576 C 0 0 3 0 0 0 -1.0530 0.3710 0.9506 C 0 0 3 0 0 0 -1.1405 1.1481 2.2580 C 0 0 3 0 0 0 2.2289 1.3832 1.6621 C 0 0 2.0762 0.5299 2.7865 O 0 0 4.1248 -0.9506 2.3659 O 0 0 3.0289 -0.9307 4.7365 O 0 0 4.6155 1.6121 6.2884 O 0 0 2.9729 3.0830 4.8700 O 0 0 7.4570 4.6430 3.6366 O 0 0 4.9908 5.2199 2.9746 O 0 0 6.1990 3.0608 2.1074 O 0 0 -0.6490 0.3755 3.3453 O 0 0 0.2859 2.9555 3.1088 O 0 0 2.0881 -3.4458 2.3318 H 0 0 -3.4959 -0.8649 0.4404 H 0 0 -1.3111 -6.4973 1.7954 H 0 0 -2.7009 -5.5702 1.2818 H 0 0 1.0397 2.3817 0.2027 H 0 0 -0.7616 3.0527 1.3753 H 0 0 -1.6781 0.8435 0.1819 H 0 0 -2.1613 1.4592 2.4994 H 0 0 2.7316 2.3024 1.9781 H 0 0 2.8527 0.8774 0.9191 H 0 0 4.4379 -0.4884 1.5602 H 0 0 5.4467 1.0973 6.3662 H 0 0 8.1510 3.9836 3.8497 H 0 0 5.4186 2.6820 1.6495 H 0 0 -0.7330 0.9172 4.1483 H 0 0 0.7710 2.3029 3.6414 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 232 > 7.39142 > -7.97168 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2893 -1.8206 -3.6696 N 0 0 -2.5688 -0.6780 -3.5795 C 0 0 -3.6168 -2.4811 -2.5214 C 0 0 -2.1054 -0.0596 -2.4766 N 0 0 -3.1743 -1.9204 -1.3126 C 0 0 -2.4484 -0.7397 -1.3712 C 0 0 -3.3214 -2.3310 -0.0097 N 0 0 -2.6944 -1.4234 0.7086 C 0 0 -2.1606 -0.4299 -0.0677 N 0 0 -4.3514 -3.6515 -2.5621 N 0 0 2.6086 -0.3891 -2.2565 P 0 0 3.6090 0.7455 -1.6920 O 0 0 3.3021 2.0804 -0.8367 P 0 0 2.7226 1.5416 0.5643 O 0 0 3.3638 0.7581 1.8174 P 0 0 0.1487 0.9090 2.1115 C 0 0 3 0 0 0 -0.1341 0.2315 0.8775 O 0 0 -1.2176 1.1490 2.7275 C 0 0 3 0 0 0 -1.3984 0.7156 0.3862 C 0 0 3 0 0 0 -2.0419 1.5353 1.5104 C 0 0 3 0 0 0 1.0780 0.0644 2.9711 C 0 0 2.2466 -0.3220 2.2560 O 0 0 4.5049 -0.1694 1.1414 O 0 0 3.8693 1.6435 2.9192 O 0 0 4.7703 2.6446 -0.4648 O 0 0 2.4140 3.0692 -1.5344 O 0 0 3.6008 -1.4520 -2.9634 O 0 0 1.5141 0.1180 -3.1498 O 0 0 2.0901 -1.1825 -0.9486 O 0 0 -1.8629 2.9228 1.2271 O 0 0 -1.1843 2.1431 3.7286 O 0 0 -2.3344 -0.1973 -4.5231 H 0 0 -2.6004 -1.4395 1.7853 H 0 0 -4.6528 -4.0226 -3.4528 H 0 0 -4.5902 -4.1391 -1.7094 H 0 0 0.6355 1.8622 1.8746 H 0 0 -1.6068 0.2212 3.1625 H 0 0 -1.1860 1.3440 -0.4863 H 0 0 -3.1135 1.3650 1.6509 H 0 0 0.5802 -0.8654 3.2656 H 0 0 1.3683 0.5949 3.8838 H 0 0 4.2504 -0.7758 0.4136 H 0 0 5.4071 2.0489 -0.0158 H 0 0 4.3324 -1.8388 -2.4373 H 0 0 1.3745 -0.7866 -0.4065 H 0 0 -2.3750 3.1232 0.4250 H 0 0 -2.1034 2.3275 3.9866 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 233 > 7.40571 > -7.95739 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6789 -4.1339 1.8748 N 0 0 1.1197 -2.9766 1.3294 C 0 0 -0.5969 -4.1869 2.3544 C 0 0 0.4613 -1.8119 1.1813 N 0 0 -1.3717 -3.0212 2.2434 C 0 0 -0.7889 -1.9032 1.6613 C 0 0 -2.6656 -2.7534 2.6191 N 0 0 -2.8684 -1.5010 2.2733 C 0 0 -1.7608 -0.9389 1.6892 N 0 0 -1.0921 -5.3454 2.9236 N 0 0 0.5835 -1.3046 -3.0934 P 0 0 0.4436 0.2202 -3.5927 O 0 0 1.4117 1.2049 -4.4270 P 0 0 0.8067 2.6804 -4.1619 O 0 0 0.5865 3.5139 -2.7940 P 0 0 0.2945 1.4649 0.5133 C 0 0 3 0 0 0 -0.7489 0.5375 0.1445 O 0 0 0.1832 1.6242 2.0231 C 0 0 3 0 0 0 -1.7042 0.4364 1.2168 C 0 0 3 0 0 0 -1.2946 1.4346 2.2944 C 0 0 3 0 0 0 0.1337 2.7346 -0.3181 C 0 0 0.3550 2.3747 -1.6761 O 0 0 2.0593 4.0944 -2.4638 O 0 0 -0.4875 4.5597 -2.8738 O 0 0 2.7914 1.1901 -3.5843 O 0 0 1.5664 0.8425 -5.8753 O 0 0 1.0516 -2.1105 -4.4142 O 0 0 -0.6458 -1.8645 -2.4381 O 0 0 1.8984 -1.3246 -2.1551 O 0 0 -1.9920 2.6603 2.0877 O 0 0 0.7042 2.8343 2.5271 O 0 0 2.1405 -2.9909 0.9630 H 0 0 -3.7871 -0.9494 2.4206 H 0 0 -0.5021 -6.1638 2.9866 H 0 0 -2.0377 -5.3823 3.2799 H 0 0 1.2504 0.9964 0.2504 H 0 0 0.7333 0.8031 2.4986 H 0 0 -2.6889 0.6640 0.7919 H 0 0 -1.4958 1.1117 3.3207 H 0 0 0.8646 3.4946 -0.0266 H 0 0 -0.8760 3.1477 -0.2450 H 0 0 2.8183 3.4759 -2.4152 H 0 0 2.7578 1.3524 -2.6177 H 0 0 1.8564 -1.8143 -4.8901 H 0 0 1.8213 -1.0186 -1.2264 H 0 0 -2.9376 2.4844 2.2317 H 0 0 0.1050 3.5530 2.2632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 234 > 7.43307 > -7.93003 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4068 -3.8950 3.1192 N 0 0 -0.6078 -3.1067 2.0378 C 0 0 0.6474 -3.6222 3.9403 C 0 0 0.1076 -2.0426 1.6278 N 0 0 1.4617 -2.5318 3.5965 C 0 0 1.1367 -1.8100 2.4562 C 0 0 2.5802 -2.0088 4.1986 N 0 0 2.9311 -0.9929 3.4407 C 0 0 2.0875 -0.8286 2.3718 N 0 0 0.8921 -4.3965 5.0587 N 0 0 -2.6033 5.5943 0.6368 P 0 0 -3.1406 5.2611 -0.8475 O 0 0 -2.3739 4.7824 -2.1838 P 0 0 -1.9102 3.2704 -1.8696 O 0 0 -1.0244 2.2264 -2.7229 P 0 0 0.7071 0.8704 -0.2666 C 0 0 3 0 0 0 0.9482 0.8221 1.1489 O 0 0 1.5191 -0.2697 -0.8601 C 0 0 3 0 0 0 2.2330 0.2085 1.3681 C 0 0 3 0 0 0 2.7636 -0.2331 0.0033 C 0 0 3 0 0 0 -0.7886 0.7793 -0.5306 C 0 0 -1.0990 0.8285 -1.9144 O 0 0 -1.9394 1.9382 -4.0261 O 0 0 0.3609 2.7052 -3.0476 O 0 0 -3.5703 4.5981 -3.2555 O 0 0 -1.2727 5.6971 -2.6349 O 0 0 -1.7710 4.2758 1.0636 O 0 0 -3.6692 5.9890 1.6174 O 0 0 -1.4503 6.7063 0.4266 O 0 0 3.4349 -1.4775 0.0372 O 0 0 1.8197 -0.0348 -2.2230 O 0 0 -1.4596 -3.3683 1.4197 H 0 0 3.7811 -0.3470 3.6152 H 0 0 0.2833 -5.1745 5.2717 H 0 0 1.6737 -4.1924 5.6663 H 0 0 1.0822 1.8318 -0.6377 H 0 0 1.0067 -1.2337 -0.7819 H 0 0 2.8882 0.9787 1.7925 H 0 0 3.4693 0.5137 -0.3809 H 0 0 -1.3217 1.5752 -0.0002 H 0 0 -1.1871 -0.1603 -0.1333 H 0 0 -2.8599 1.6251 -3.8955 H 0 0 -4.3267 4.0170 -3.0262 H 0 0 -1.0334 3.9754 0.4914 H 0 0 -1.7119 7.6414 0.2893 H 0 0 3.6704 -1.7067 -0.8776 H 0 0 2.4177 -0.7425 -2.5177 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 235 > 7.59085 > -7.77225 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4549 2.9541 -5.8028 N 0 0 0.6260 2.1569 -5.6304 C 0 0 -1.3510 3.0728 -4.7808 C 0 0 0.9709 1.4269 -4.5520 N 0 0 -1.0835 2.3491 -3.6084 C 0 0 0.0652 1.5726 -3.5720 C 0 0 -1.7708 2.2496 -2.4234 N 0 0 -1.0574 1.4295 -1.6816 C 0 0 0.0661 0.9902 -2.3305 N 0 0 -2.4698 3.8744 -4.9083 N 0 0 -2.5682 0.0352 5.1434 P 0 0 -1.2178 -0.4652 4.4165 O 0 0 -0.1022 -1.5427 4.8594 P 0 0 1.0507 -1.4221 3.7380 O 0 0 1.9749 -0.1861 3.2622 P 0 0 0.7705 -0.8924 0.2981 C 0 0 3 0 0 0 1.2157 0.2896 -0.4027 O 0 0 0.0602 -1.7585 -0.7396 C 0 0 3 0 0 0 1.0823 0.0824 -1.8221 C 0 0 3 0 0 0 0.7936 -1.4020 -2.0131 C 0 0 3 0 0 0 1.9833 -1.5445 0.9616 C 0 0 2.6431 -0.6672 1.8708 O 0 0 0.9083 0.9463 2.8191 O 0 0 2.9582 0.2835 4.2953 O 0 0 0.5675 -0.8848 6.1755 O 0 0 -0.6273 -2.9345 5.0606 O 0 0 -3.5095 -1.2783 5.1480 O 0 0 -2.3692 0.6864 6.4799 O 0 0 -3.2563 0.9809 4.0272 O 0 0 0.0400 -1.6841 -3.1748 O 0 0 0.1325 -3.1448 -0.4737 O 0 0 1.3042 2.0996 -6.4748 H 0 0 -1.3105 1.1245 -0.6754 H 0 0 -2.6270 4.3803 -5.7693 H 0 0 -3.1316 3.9609 -4.1488 H 0 0 0.0550 -0.5780 1.0630 H 0 0 -0.9985 -1.4865 -0.8240 H 0 0 2.0300 0.3655 -2.2934 H 0 0 1.7332 -1.9642 -2.0787 H 0 0 2.7297 -1.8131 0.2068 H 0 0 1.7076 -2.4600 1.4937 H 0 0 1.2304 1.8551 2.6393 H 0 0 0.9309 0.0245 6.1191 H 0 0 -3.3369 -1.9822 5.8090 H 0 0 -4.0616 1.4871 4.2669 H 0 0 -0.1860 -2.6296 -3.1531 H 0 0 -0.3111 -3.3013 0.3774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 236 > 7.65264 > -7.71046 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5462 -3.2412 4.3198 N 0 0 1.8896 -2.1244 4.7139 C 0 0 2.7309 -3.4566 2.9851 C 0 0 1.3636 -1.1443 3.9541 N 0 0 2.2191 -2.4908 2.1048 C 0 0 1.5658 -1.3961 2.6515 C 0 0 2.2383 -2.4060 0.7334 N 0 0 1.6126 -1.2829 0.4510 C 0 0 1.1803 -0.6374 1.5787 N 0 0 3.3960 -4.5810 2.5340 N 0 0 -2.8620 8.0988 -1.2128 P 0 0 -1.3878 7.9225 -0.5817 O 0 0 -0.8165 6.8566 0.4865 P 0 0 -0.7138 5.4652 -0.3211 O 0 0 0.1120 5.0242 -1.6348 P 0 0 -0.3480 2.2247 0.1402 C 0 0 3 0 0 0 -0.2990 0.8140 0.4483 O 0 0 0.4319 2.9382 1.2506 C 0 0 3 0 0 0 0.4657 0.6199 1.6479 C 0 0 3 0 0 0 1.3371 1.8581 1.8079 C 0 0 3 0 0 0 0.2453 2.4115 -1.2564 C 0 0 -0.3569 3.5082 -1.9324 O 0 0 -0.5998 5.8626 -2.8207 O 0 0 1.5965 5.2324 -1.5487 O 0 0 0.7249 7.3048 0.6794 O 0 0 -1.5987 6.7763 1.7652 O 0 0 -3.7498 8.6336 0.0282 O 0 0 -3.4192 6.8772 -1.8835 O 0 0 -2.7473 9.3939 -2.1713 O 0 0 2.5077 1.7643 1.0050 O 0 0 -0.4915 3.3449 2.2580 O 0 0 1.7726 -2.0050 5.7856 H 0 0 1.4502 -0.8929 -0.5447 H 0 0 3.7502 -5.2531 3.2007 H 0 0 3.5317 -4.7384 1.5446 H 0 0 -1.4027 2.5236 0.1419 H 0 0 0.9681 3.8232 0.8995 H 0 0 -0.2597 0.5451 2.4676 H 0 0 1.6365 2.0084 2.8499 H 0 0 0.0525 1.5232 -1.8681 H 0 0 1.3320 2.5406 -1.2361 H 0 0 -1.5702 5.7827 -2.9398 H 0 0 1.2979 7.3860 -0.1126 H 0 0 -3.4569 9.4372 0.5082 H 0 0 -2.3504 9.2912 -3.0624 H 0 0 2.9948 2.6002 1.1022 H 0 0 0.0223 3.7566 2.9737 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 237 > 7.67697 > -7.68613 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6349 2.0199 -0.3861 N 0 0 1.3445 1.6278 -0.4887 C 0 0 3.6011 1.0638 -0.2791 C 0 0 0.8440 0.3790 -0.5008 N 0 0 3.1812 -0.2758 -0.2830 C 0 0 1.8216 -0.5339 -0.3958 C 0 0 3.8910 -1.4472 -0.1877 N 0 0 2.9846 -2.3981 -0.2356 C 0 0 1.7119 -1.8989 -0.3712 N 0 0 4.9340 1.4133 -0.1705 N 0 0 -0.4375 1.7763 3.4368 P 0 0 -1.7658 2.5736 2.9841 O 0 0 -2.1984 3.1515 1.5388 P 0 0 -2.5049 1.8170 0.6858 O 0 0 -3.7418 0.7804 0.6811 P 0 0 -1.6535 -2.0632 -0.9892 C 0 0 3 0 0 0 -0.6201 -1.9687 0.0182 O 0 0 -0.9274 -2.3920 -2.2885 C 0 0 3 0 0 0 0.5221 -2.7318 -0.4160 C 0 0 3 0 0 0 0.1535 -3.3233 -1.7775 C 0 0 3 0 0 0 -2.4657 -0.7780 -0.9942 C 0 0 -3.0961 -0.6447 0.2758 O 0 0 -4.0903 0.5856 2.2488 O 0 0 -4.9101 1.2080 -0.1593 O 0 0 -3.6632 3.7822 1.8028 O 0 0 -1.2120 4.0883 0.9065 O 0 0 -0.7242 1.3320 4.9634 O 0 0 0.8365 2.5511 3.2569 O 0 0 -0.4770 0.3830 2.6203 O 0 0 1.2409 -3.4776 -2.6625 O 0 0 -0.3341 -1.2380 -2.8695 O 0 0 0.6178 2.4279 -0.5740 H 0 0 3.1846 -3.4594 -0.1782 H 0 0 5.1961 2.3896 -0.1714 H 0 0 5.6488 0.7027 -0.0914 H 0 0 -2.2902 -2.9045 -0.6863 H 0 0 -1.5702 -2.8602 -3.0400 H 0 0 0.6792 -3.5313 0.3182 H 0 0 -0.2882 -4.3144 -1.6100 H 0 0 -1.8266 0.0943 -1.1567 H 0 0 -3.2386 -0.8070 -1.7685 H 0 0 -3.3782 0.3095 2.8636 H 0 0 -3.7304 4.6595 2.2363 H 0 0 -1.5323 0.8132 5.1634 H 0 0 -1.2605 -0.2003 2.7048 H 0 0 0.8827 -3.7636 -3.5199 H 0 0 -1.0491 -0.6978 -3.2465 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 238 > 7.96775 > -7.39535 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7733 -0.1159 4.9602 N 0 0 -0.1284 0.6697 4.0661 C 0 0 -0.6871 -1.4706 4.8232 C 0 0 0.6204 0.3023 3.0087 N 0 0 0.0735 -1.9581 3.7492 C 0 0 0.6758 -1.0354 2.9076 C 0 0 0.3625 -3.2374 3.3446 N 0 0 1.1269 -3.0969 2.2819 C 0 0 1.3311 -1.7825 1.9595 N 0 0 -1.3236 -2.3145 5.7134 N 0 0 -1.3660 4.8308 -2.6783 P 0 0 -2.2768 3.8834 -3.6102 O 0 0 -3.3315 2.7027 -3.3087 P 0 0 -2.4758 1.5744 -2.5338 O 0 0 -1.2500 0.6502 -3.0329 P 0 0 1.4921 -0.4932 -1.2695 C 0 0 3 0 0 0 1.3185 -0.2974 0.1520 O 0 0 2.7297 -1.3670 -1.4136 C 0 0 3 0 0 0 2.1348 -1.2403 0.8781 C 0 0 3 0 0 0 2.6624 -2.2231 -0.1642 C 0 0 3 0 0 0 0.2253 -1.1498 -1.8138 C 0 0 -0.8542 -0.2228 -1.7313 O 0 0 -1.9649 -0.4185 -4.0141 O 0 0 -0.1179 1.4110 -3.6605 O 0 0 -4.2880 3.3004 -2.1511 O 0 0 -4.0649 2.1977 -4.5174 O 0 0 -2.4176 5.8668 -2.0190 O 0 0 -0.2270 5.4996 -3.3921 O 0 0 -0.9157 3.9074 -1.4314 O 0 0 3.9250 -2.7585 0.1790 O 0 0 3.8935 -0.5405 -1.4045 O 0 0 -0.2296 1.7379 4.2242 H 0 0 1.5517 -3.9177 1.7211 H 0 0 -1.8585 -1.9244 6.4772 H 0 0 -1.2542 -3.3182 5.6130 H 0 0 1.6320 0.4988 -1.7115 H 0 0 2.7572 -1.9527 -2.3366 H 0 0 2.9549 -0.6911 1.3579 H 0 0 1.9650 -3.0497 -0.3402 H 0 0 -0.0632 -2.0218 -1.2190 H 0 0 0.3594 -1.4679 -2.8530 H 0 0 -2.7255 -0.9368 -3.6752 H 0 0 -3.8884 3.5717 -1.2978 H 0 0 -3.1830 5.5196 -1.5149 H 0 0 -0.1672 3.2846 -1.5496 H 0 0 3.8305 -3.2116 1.0337 H 0 0 3.8513 0.0475 -0.6319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 239 > 8.18675 > -7.17635 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0376 -1.6201 6.1252 N 0 0 0.7425 -2.5326 5.4986 C 0 0 -0.5408 -0.5788 5.4002 C 0 0 1.1184 -2.5732 4.2061 N 0 0 -0.2060 -0.5282 4.0379 C 0 0 0.6062 -1.5322 3.5314 C 0 0 -0.5419 0.3645 3.0485 N 0 0 0.0507 -0.0868 1.9633 C 0 0 0.7646 -1.2296 2.2048 N 0 0 -1.3441 0.3764 5.9944 N 0 0 6.1936 -8.2914 -0.2447 P 0 0 5.4654 -7.1783 0.6668 O 0 0 4.2928 -6.1195 0.3382 P 0 0 4.7892 -5.3554 -0.9919 O 0 0 4.0236 -4.3885 -2.0313 P 0 0 1.8047 -1.4022 -1.0136 C 0 0 3 0 0 0 2.1921 -1.1043 0.3391 O 0 0 0.5425 -2.2494 -0.9092 C 0 0 3 0 0 0 1.5276 -2.0081 1.2432 C 0 0 3 0 0 0 0.6634 -2.9602 0.4218 C 0 0 3 0 0 0 2.9962 -1.9905 -1.7685 C 0 0 3.4902 -3.1586 -1.1303 O 0 0 5.2354 -3.7495 -2.8918 O 0 0 2.9707 -5.0725 -2.8545 O 0 0 3.0753 -7.0473 -0.1820 O 0 0 3.9407 -5.2167 1.4845 O 0 0 7.0588 -7.4244 -1.3002 O 0 0 5.2740 -9.2933 -0.8796 O 0 0 7.3213 -8.9357 0.7159 O 0 0 1.3309 -4.2058 0.2644 O 0 0 0.3240 -3.1130 -2.0030 O 0 0 1.1139 -3.3381 6.1230 H 0 0 -0.0057 0.3718 0.9855 H 0 0 -1.5640 0.3041 6.9786 H 0 0 -1.7162 1.1459 5.4543 H 0 0 1.5554 -0.4511 -1.4995 H 0 0 -0.3145 -1.5669 -0.8534 H 0 0 2.3117 -2.5341 1.7990 H 0 0 -0.3146 -3.1754 0.8648 H 0 0 3.8180 -1.2668 -1.7773 H 0 0 2.7241 -2.2072 -2.8070 H 0 0 5.9658 -3.2991 -2.4169 H 0 0 3.2355 -7.6678 -0.9246 H 0 0 7.6936 -6.7593 -0.9587 H 0 0 7.0536 -9.6131 1.3728 H 0 0 1.4381 -4.5942 1.1496 H 0 0 0.9952 -3.8157 -1.9683 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 240 > 8.27435 > -7.08875 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4071 -2.1318 -2.1313 N 0 0 0.1524 -1.6078 -1.0161 C 0 0 -1.6377 -1.6873 -2.5163 C 0 0 -0.3431 -0.6696 -0.1874 N 0 0 -2.2435 -0.7055 -1.7168 C 0 0 -1.5528 -0.2589 -0.5984 C 0 0 -3.4532 -0.0638 -1.8276 N 0 0 -3.5007 0.7542 -0.7988 C 0 0 -2.3717 0.6759 -0.0237 N 0 0 -2.2502 -2.1923 -3.6477 N 0 0 1.9218 8.6258 5.8118 P 0 0 1.4695 7.1022 5.5394 O 0 0 0.7748 6.0136 6.5067 P 0 0 0.7287 4.6655 5.6232 O 0 0 0.2234 3.1741 5.9745 P 0 0 -0.2394 1.4184 2.5391 C 0 0 3 0 0 0 -0.7665 1.8276 1.2647 O 0 0 -1.1646 0.3034 3.0164 C 0 0 3 0 0 0 -2.1554 1.4544 1.1848 C 0 0 3 0 0 0 -2.5181 0.7069 2.4656 C 0 0 3 0 0 0 -0.1320 2.6441 3.4426 C 0 0 0.5375 2.3061 4.6476 O 0 0 1.3227 2.6403 7.0334 O 0 0 -1.1941 3.0909 6.4626 O 0 0 1.9126 5.7081 7.6134 O 0 0 -0.5491 6.4364 7.0735 O 0 0 2.4121 9.1412 4.3599 O 0 0 2.9400 8.7985 6.9007 O 0 0 0.5434 9.4346 6.0469 O 0 0 -3.1736 1.5985 3.3632 O 0 0 -1.1594 0.1001 4.4116 O 0 0 1.1309 -1.9971 -0.7567 H 0 0 -4.3199 1.4202 -0.5639 H 0 0 -1.7806 -2.8998 -4.1961 H 0 0 -3.1623 -1.8621 -3.9324 H 0 0 0.7681 1.0140 2.3856 H 0 0 -0.8539 -0.6328 2.5372 H 0 0 -2.7292 2.3822 1.0738 H 0 0 -3.1813 -0.1517 2.3192 H 0 0 -1.1154 3.0747 3.6564 H 0 0 0.4455 3.4272 2.9383 H 0 0 2.2704 2.6611 6.7818 H 0 0 2.8053 5.4345 7.3129 H 0 0 1.7969 9.0690 3.5995 H 0 0 0.1044 9.3787 6.9223 H 0 0 -4.0141 1.8612 2.9506 H 0 0 -1.8542 -0.5484 4.6164 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 241 > 8.48781 > -6.87529 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7834 -3.6875 1.8344 N 0 0 2.1940 -2.4034 1.7157 C 0 0 0.4473 -3.9399 1.9422 C 0 0 1.4504 -1.2818 1.6892 N 0 0 -0.4178 -2.8348 1.9141 C 0 0 0.1433 -1.5715 1.7872 C 0 0 -1.7871 -2.7515 1.9919 N 0 0 -2.0556 -1.4666 1.9106 C 0 0 -0.9199 -0.7084 1.7838 N 0 0 -0.0206 -5.2342 2.0707 N 0 0 1.0514 -1.7527 5.9690 P 0 0 1.5208 -0.2111 6.0449 O 0 0 2.9705 0.4569 6.2773 P 0 0 3.7369 0.2844 4.8711 O 0 0 3.8204 1.1484 3.5132 P 0 0 0.6382 2.4901 1.6221 C 0 0 3 0 0 0 0.3075 1.1941 1.0816 O 0 0 -0.4453 2.8216 2.6494 C 0 0 3 0 0 0 -0.9151 0.7377 1.6863 C 0 0 3 0 0 0 -1.0391 1.4754 3.0128 C 0 0 3 0 0 0 2.0936 2.4810 2.0829 C 0 0 2.2998 1.5885 3.1728 O 0 0 4.5270 2.5239 3.9905 O 0 0 4.5407 0.4511 2.3946 O 0 0 2.6458 2.0375 6.3683 O 0 0 3.7164 -0.0865 7.4615 O 0 0 2.1351 -2.4482 4.9930 O 0 0 -0.3747 -1.9592 5.5486 O 0 0 1.4112 -2.3695 7.4183 O 0 0 -0.2562 0.8402 4.0122 O 0 0 0.0011 3.5687 3.7591 O 0 0 3.2661 -2.2607 1.6355 H 0 0 -3.0439 -1.0279 1.9400 H 0 0 0.6351 -6.0034 2.0871 H 0 0 -1.0113 -5.4192 2.1503 H 0 0 0.5649 3.2035 0.7921 H 0 0 -1.2199 3.4144 2.1465 H 0 0 -1.7266 1.0237 1.0050 H 0 0 -2.0701 1.5322 3.3748 H 0 0 2.4013 3.4840 2.3952 H 0 0 2.7329 2.1641 1.2516 H 0 0 4.1326 3.0285 4.7331 H 0 0 2.1343 2.4587 5.6461 H 0 0 3.0882 -2.3759 5.2125 H 0 0 0.8032 -2.2011 8.1692 H 0 0 -0.3868 1.3309 4.8413 H 0 0 0.6713 3.0426 4.2254 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 242 > 8.67145 > -6.69165 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3296 3.2670 -6.3091 N 0 0 0.6360 3.2597 -5.3599 C 0 0 -1.4279 2.4769 -6.1321 C 0 0 0.6814 2.5591 -4.2102 N 0 0 -1.4784 1.7037 -4.9626 C 0 0 -0.4168 1.7991 -4.0753 C 0 0 -2.4208 0.8208 -4.4937 N 0 0 -1.9442 0.3882 -3.3457 C 0 0 -0.7332 0.9525 -3.0448 N 0 0 -2.4392 2.4486 -7.0732 N 0 0 1.7498 1.2311 6.9353 P 0 0 0.7168 0.4338 5.9887 O 0 0 0.8879 -0.9165 5.1218 P 0 0 -0.4807 -1.0229 4.2756 O 0 0 -0.9607 -2.0059 3.0891 P 0 0 -0.6444 -0.7092 -0.1381 C 0 0 3 0 0 0 -0.8011 0.5975 -0.7260 O 0 0 0.0614 -1.5603 -1.1916 C 0 0 3 0 0 0 0.0770 0.7165 -1.8623 C 0 0 3 0 0 0 0.9378 -0.5437 -1.8887 C 0 0 3 0 0 0 0.0953 -0.5413 1.1886 C 0 0 0.1205 -1.7641 1.9102 O 0 0 -0.5740 -3.4777 3.6370 O 0 0 -2.3961 -1.8524 2.6789 O 0 0 1.9987 -0.5160 4.0180 O 0 0 1.2245 -2.1356 5.9303 O 0 0 0.8698 2.4101 7.6027 O 0 0 2.9847 1.7170 6.2321 O 0 0 2.0461 0.2313 8.1693 O 0 0 1.3045 -0.9667 -3.1869 O 0 0 0.8287 -2.6214 -0.6609 O 0 0 1.4861 3.9051 -5.5527 H 0 0 -2.4338 -0.3269 -2.6989 H 0 0 -2.3656 3.0214 -7.9026 H 0 0 -3.2513 1.8608 -6.9428 H 0 0 -1.6397 -1.1227 0.0586 H 0 0 -0.6593 -1.9870 -1.8990 H 0 0 0.6968 1.6070 -1.7089 H 0 0 1.8598 -0.3916 -1.3144 H 0 0 -0.3779 0.2428 1.7919 H 0 0 1.1281 -0.2165 1.0265 H 0 0 -1.1586 -3.9048 4.2987 H 0 0 1.8525 0.2817 3.4665 H 0 0 0.0519 2.1736 8.0894 H 0 0 1.2915 -0.1149 8.6916 H 0 0 1.8251 -0.2513 -3.5904 H 0 0 0.2292 -3.1829 -0.1401 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 243 > 8.70246 > -6.66064 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7291 0.4117 0.2915 N 0 0 -2.7746 0.1089 -0.6184 C 0 0 -3.3631 0.5706 1.5958 C 0 0 -1.4548 -0.0693 -0.4246 N 0 0 -2.0035 0.4046 1.9040 C 0 0 -1.1330 0.0933 0.8683 C 0 0 -1.3262 0.4954 3.0950 N 0 0 -0.0714 0.2447 2.7925 C 0 0 0.0996 -0.0153 1.4545 N 0 0 -4.3019 0.8811 2.5620 N 0 0 4.6576 -4.7501 -3.6826 P 0 0 5.8792 -4.5931 -2.6402 O 0 0 6.1227 -3.5602 -1.4234 P 0 0 5.9384 -2.1141 -2.1157 O 0 0 5.6008 -0.6535 -1.5169 P 0 0 1.6637 -1.0098 -1.3908 C 0 0 3 0 0 0 1.3835 0.1149 -0.5291 O 0 0 1.5312 -2.2640 -0.5331 C 0 0 3 0 0 0 1.3871 -0.3076 0.8466 C 0 0 3 0 0 0 1.8340 -1.7670 0.8650 C 0 0 3 0 0 0 3.0424 -0.8051 -2.0183 C 0 0 4.0636 -0.7807 -1.0294 O 0 0 6.4304 -0.6166 -0.1293 O 0 0 5.8917 0.4855 -2.4499 O 0 0 4.7959 -3.7256 -0.5163 O 0 0 7.4148 -3.7400 -0.6825 O 0 0 4.7629 -3.4293 -4.6094 O 0 0 3.3090 -4.9553 -3.0564 O 0 0 5.1174 -5.9363 -4.6781 O 0 0 1.2473 -2.5445 1.8866 O 0 0 0.2008 -2.7691 -0.6161 O 0 0 -3.1210 -0.0059 -1.6397 H 0 0 0.7531 0.2330 3.4927 H 0 0 -5.2720 0.9904 2.2997 H 0 0 -4.0285 0.9961 3.5285 H 0 0 0.9147 -0.9965 -2.1907 H 0 0 2.1896 -3.0771 -0.8480 H 0 0 2.1187 0.3181 1.3724 H 0 0 2.9191 -1.7867 1.0211 H 0 0 3.0680 0.1525 -2.5493 H 0 0 3.2546 -1.6096 -2.7298 H 0 0 6.4623 0.2210 0.3800 H 0 0 4.7226 -4.4999 0.0812 H 0 0 5.6104 -3.2361 -5.0635 H 0 0 5.0211 -6.8670 -4.3840 H 0 0 1.5228 -3.4665 1.7474 H 0 0 -0.4182 -2.0405 -0.4496 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 244 > 8.74404 > -6.61906 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3380 -3.2725 4.1269 N 0 0 -4.6416 -2.6101 2.9857 C 0 0 -3.0290 -3.5474 4.3960 C 0 0 -3.8100 -2.1587 2.0265 N 0 0 -2.0788 -3.1186 3.4560 C 0 0 -2.5353 -2.4517 2.3285 C 0 0 -0.7099 -3.2316 3.4279 N 0 0 -0.3404 -2.6452 2.3089 C 0 0 -1.4091 -2.1606 1.6031 N 0 0 -2.6689 -4.2196 5.5488 N 0 0 2.5707 3.5769 -2.1467 P 0 0 1.8304 2.5218 -3.1152 O 0 0 0.7569 2.7096 -4.3038 P 0 0 0.4195 1.2135 -4.7975 O 0 0 -0.5305 0.0273 -4.2619 P 0 0 0.7028 -0.9452 -0.6522 C 0 0 3 0 0 0 -0.3000 -1.9647 -0.4689 O 0 0 0.3143 0.2092 0.2665 C 0 0 3 0 0 0 -1.3812 -1.4528 0.3322 C 0 0 3 0 0 0 -1.1773 0.0491 0.4789 C 0 0 3 0 0 0 0.8556 -0.6558 -2.1445 C 0 0 -0.3113 -0.0370 -2.6630 O 0 0 -2.0193 0.6441 -4.4057 O 0 0 -0.3517 -1.2785 -4.9825 O 0 0 -0.5802 3.1937 -3.5354 O 0 0 1.2089 3.6322 -5.3989 O 0 0 3.2502 4.6340 -3.1644 O 0 0 3.5332 2.9636 -1.1716 O 0 0 1.3819 4.4293 -1.4614 O 0 0 -1.9050 0.7270 -0.5400 O 0 0 0.6867 1.4859 -0.2029 O 0 0 -5.6967 -2.4177 2.8237 H 0 0 0.6809 -2.5457 1.9678 H 0 0 -3.3838 -4.5123 6.2009 H 0 0 -1.6984 -4.4226 5.7465 H 0 0 1.6527 -1.3726 -0.3088 H 0 0 0.8169 0.0568 1.2296 H 0 0 -2.3106 -1.6988 -0.1936 H 0 0 -1.5066 0.4592 1.4391 H 0 0 1.0209 -1.5954 -2.6823 H 0 0 1.7113 0.0013 -2.3220 H 0 0 -2.2271 1.4998 -3.9750 H 0 0 -0.9038 2.6713 -2.7711 H 0 0 2.6832 5.0861 -3.8248 H 0 0 0.9014 4.0426 -0.6987 H 0 0 -2.8502 0.5618 -0.3817 H 0 0 0.1609 1.6759 -0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 245 > 8.75571 > -6.60739 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0495 -1.7901 0.4435 N 0 0 6.3245 -1.5095 -0.6638 C 0 0 6.3898 -2.0214 1.6141 C 0 0 4.9878 -1.4212 -0.7939 N 0 0 4.9877 -1.9553 1.5844 C 0 0 4.3725 -1.6604 0.3747 C 0 0 4.0533 -2.1304 2.5747 N 0 0 2.8941 -1.9426 1.9840 C 0 0 3.0292 -1.6679 0.6441 N 0 0 7.0860 -2.3058 2.7738 N 0 0 -0.2570 5.0911 -0.9947 P 0 0 -0.6263 3.8621 -1.9718 O 0 0 -1.0495 2.3344 -1.6712 P 0 0 -1.1017 1.6376 -3.1255 O 0 0 -1.3242 0.1073 -3.5884 P 0 0 2.2161 -1.3242 -2.5772 C 0 0 3 0 0 0 2.3344 -0.5801 -1.3421 O 0 0 1.8786 -2.7621 -2.1939 C 0 0 3 0 0 0 1.9042 -1.3960 -0.2374 C 0 0 3 0 0 0 1.2082 -2.6088 -0.8459 C 0 0 3 0 0 0 1.1798 -0.6293 -3.4601 C 0 0 -0.1230 -0.7276 -2.9011 O 0 0 -2.6266 -0.3573 -2.7493 O 0 0 -1.4553 -0.0792 -5.0728 O 0 0 0.2706 1.7033 -0.9860 O 0 0 -2.3029 2.1829 -0.8591 O 0 0 -1.5023 5.1607 0.0344 O 0 0 0.0286 6.3872 -1.6960 O 0 0 0.9568 4.5516 -0.0752 O 0 0 1.2551 -3.7840 -0.0666 O 0 0 3.0963 -3.4920 -2.0605 O 0 0 6.8988 -1.3320 -1.5666 H 0 0 1.9280 -1.9947 2.4675 H 0 0 8.0960 -2.3446 2.7536 H 0 0 6.5968 -2.4796 3.6414 H 0 0 3.1890 -1.2642 -3.0784 H 0 0 1.2646 -3.2835 -2.9340 H 0 0 1.1951 -0.8035 0.3531 H 0 0 0.1524 -2.3619 -1.0073 H 0 0 1.1643 -1.0909 -4.4527 H 0 0 1.4315 0.4312 -3.5675 H 0 0 -2.6189 -0.2645 -1.7730 H 0 0 1.1295 1.7744 -1.4541 H 0 0 -1.7411 4.3569 0.5434 H 0 0 1.8660 4.5509 -0.4429 H 0 0 0.8064 -3.5953 0.7751 H 0 0 2.8707 -4.3643 -1.6946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 246 > 8.8929 > -6.4702 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5172 2.6206 -6.1982 N 0 0 1.5100 2.1268 -5.4211 C 0 0 -0.7738 2.4716 -5.7830 C 0 0 1.4159 1.4800 -4.2428 N 0 0 -0.9818 1.8073 -4.5643 C 0 0 0.1317 1.3551 -3.8718 C 0 0 -2.1326 1.4954 -3.8831 N 0 0 -1.7299 0.8632 -2.8014 C 0 0 -0.3659 0.7505 -2.7451 N 0 0 -1.8228 2.9571 -6.5410 N 0 0 2.1948 0.7493 5.4751 P 0 0 0.7171 0.4916 4.8834 O 0 0 -0.7354 0.4345 5.5852 P 0 0 -1.7214 -0.0291 4.3950 O 0 0 -1.6211 -1.1622 3.2501 P 0 0 -0.7210 -1.1313 -0.0646 C 0 0 3 0 0 0 -0.2847 0.1932 -0.4550 O 0 0 -0.4574 -2.0341 -1.2681 C 0 0 3 0 0 0 0.4294 0.1135 -1.7052 C 0 0 3 0 0 0 0.7299 -1.3642 -1.9242 C 0 0 3 0 0 0 0.0114 -1.5187 1.2195 C 0 0 -0.4118 -0.6764 2.2908 O 0 0 -1.0146 -2.4432 4.0304 O 0 0 -2.9200 -1.4307 2.5460 O 0 0 -0.6444 -0.8709 6.5350 O 0 0 -1.1426 1.6940 6.2916 O 0 0 2.3738 -0.3952 6.6032 O 0 0 3.2873 0.7665 4.4457 O 0 0 2.0724 2.1087 6.3392 O 0 0 0.8730 -1.7185 -3.2841 O 0 0 -0.2050 -3.3858 -0.9392 O 0 0 2.5160 2.2726 -5.7996 H 0 0 -2.3836 0.4687 -2.0357 H 0 0 -2.7783 2.8454 -6.2302 H 0 0 -1.6323 3.4290 -7.4143 H 0 0 -1.7961 -1.0699 0.1328 H 0 0 -1.3179 -2.0242 -1.9472 H 0 0 1.3502 0.6990 -1.6070 H 0 0 1.6568 -1.6390 -1.4059 H 0 0 -0.1761 -2.5619 1.4912 H 0 0 1.0915 -1.3769 1.1132 H 0 0 -0.1773 -2.3407 4.5308 H 0 0 -1.3847 -1.0611 7.1496 H 0 0 1.7065 -0.4630 7.3189 H 0 0 2.0895 2.9708 5.8716 H 0 0 0.9514 -2.6867 -3.3266 H 0 0 0.6575 -3.4405 -0.4945 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 247 > 8.93159 > -6.43151 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3813 3.9692 -1.7867 N 0 0 2.9864 2.7698 -1.9552 C 0 0 1.0194 4.0113 -1.7158 C 0 0 2.4237 1.5517 -2.0707 N 0 0 0.3355 2.7907 -1.8239 C 0 0 1.0861 1.6384 -1.9961 C 0 0 -1.0025 2.4899 -1.7865 N 0 0 -1.0646 1.1817 -1.9232 C 0 0 0.1724 0.6132 -2.0572 N 0 0 0.3557 5.2112 -1.5413 N 0 0 -3.0140 -0.6731 2.7192 P 0 0 -2.0499 -0.0789 3.8690 O 0 0 -0.5061 0.3937 3.8553 P 0 0 0.2573 -0.7967 3.0772 O 0 0 1.7884 -0.9281 2.5815 P 0 0 0.1321 -1.6334 -0.0540 C 0 0 3 0 0 0 1.1662 -1.1825 -0.9592 O 0 0 -1.0560 -2.0640 -0.9263 C 0 0 3 0 0 0 0.5259 -0.7890 -2.1861 C 0 0 3 0 0 0 -0.5550 -1.8471 -2.3441 C 0 0 3 0 0 0 0.7080 -2.6909 0.8777 C 0 0 1.8289 -2.2331 1.6285 O 0 0 1.9749 0.3043 1.5494 O 0 0 2.8089 -0.9486 3.6827 O 0 0 -0.5019 1.6117 2.7916 O 0 0 0.0521 0.7379 5.2045 O 0 0 -4.4803 -0.5899 3.3958 O 0 0 -2.6403 -2.0347 2.2138 O 0 0 -3.0580 0.4925 1.6011 O 0 0 -1.5661 -1.5003 -3.2641 O 0 0 -1.4147 -3.4234 -0.7335 O 0 0 4.0697 2.7953 -2.0024 H 0 0 -1.9838 0.6142 -1.9214 H 0 0 -0.6534 5.2388 -1.4860 H 0 0 0.8848 6.0694 -1.4680 H 0 0 -0.1676 -0.7503 0.5197 H 0 0 -1.9416 -1.4621 -0.6973 H 0 0 1.2473 -0.8516 -3.0091 H 0 0 -0.0918 -2.7748 -2.7055 H 0 0 1.0659 -3.5467 0.2955 H 0 0 -0.0485 -3.0551 1.5794 H 0 0 2.2031 1.1895 1.9044 H 0 0 0.3086 2.1553 2.6959 H 0 0 -5.2409 -0.9977 2.9295 H 0 0 -2.2933 0.5988 0.9961 H 0 0 -2.2475 -2.1928 -3.2269 H 0 0 -2.1308 -3.6286 -1.3584 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 248 > 9.1773 > -6.1858 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1964 4.0371 -0.7632 N 0 0 1.3440 3.3205 -0.7171 C 0 0 -0.9265 3.4432 -1.2606 C 0 0 1.5588 2.0487 -1.1049 N 0 0 -0.8089 2.1132 -1.6925 C 0 0 0.4305 1.5018 -1.5848 C 0 0 -1.7281 1.2433 -2.2226 N 0 0 -1.0667 0.1221 -2.4191 C 0 0 0.2474 0.2221 -2.0509 N 0 0 -2.1229 4.1324 -1.3252 N 0 0 -0.6134 3.0911 3.6091 P 0 0 -0.5170 1.4799 3.6414 O 0 0 -0.1861 0.4022 2.4852 P 0 0 -0.3276 -1.0189 3.2424 O 0 0 -0.3826 -2.5194 2.6434 P 0 0 0.4586 -2.4058 -0.5699 C 0 0 3 0 0 0 1.3837 -1.3023 -0.7060 O 0 0 0.2763 -2.9941 -1.9734 C 0 0 3 0 0 0 1.2708 -0.8066 -2.0510 C 0 0 3 0 0 0 1.0890 -2.0743 -2.8738 C 0 0 3 0 0 0 0.9565 -3.3415 0.5223 C 0 0 0.9692 -2.6450 1.7655 O 0 0 -0.0772 -3.4430 3.9353 O 0 0 -1.6663 -2.8529 1.9391 O 0 0 -1.4936 0.4601 1.5368 O 0 0 1.1212 0.6193 1.7830 O 0 0 -1.6433 3.3988 2.4015 O 0 0 -0.9708 3.7411 4.9133 O 0 0 0.8109 3.5525 2.9984 O 0 0 0.5005 -1.8520 -4.1375 O 0 0 0.7411 -4.3317 -2.0876 O 0 0 2.2045 3.8417 -0.3118 H 0 0 -1.5040 -0.7834 -2.8142 H 0 0 -2.1669 5.0892 -1.0020 H 0 0 -2.9543 3.6891 -1.6918 H 0 0 -0.4874 -1.9506 -0.2558 H 0 0 -0.7835 -3.0110 -2.2473 H 0 0 2.2088 -0.3123 -2.3294 H 0 0 2.0768 -2.5181 -3.0527 H 0 0 1.9872 -3.6536 0.3276 H 0 0 0.3300 -4.2345 0.6122 H 0 0 0.7270 -3.2619 4.4668 H 0 0 -1.4924 -0.0400 0.6936 H 0 0 -2.6056 3.3004 2.5627 H 0 0 1.5948 3.5712 3.5875 H 0 0 0.3533 -2.7209 -4.5485 H 0 0 1.6901 -4.3452 -1.8773 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 249 > 9.25592 > -6.10718 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2773 4.5425 -1.4760 N 0 0 1.4448 3.8604 -1.4080 C 0 0 -0.8647 3.8577 -1.7731 C 0 0 1.6640 2.5452 -1.5980 N 0 0 -0.7444 2.4761 -1.9872 C 0 0 0.5168 1.9102 -1.8862 C 0 0 -1.6777 1.5163 -2.2865 N 0 0 -1.0016 0.3886 -2.3538 C 0 0 0.3350 0.5690 -2.1257 N 0 0 -2.0817 4.5083 -1.8495 N 0 0 0.0715 2.0925 2.6804 P 0 0 -0.4991 1.1038 3.8251 O 0 0 -1.3295 -0.2756 3.7041 P 0 0 -0.3245 -1.2873 2.9532 O 0 0 -0.5377 -2.7802 2.3785 P 0 0 0.9342 -1.5862 -0.1123 C 0 0 3 0 0 0 1.7745 -0.5620 -0.6894 O 0 0 0.4759 -2.4868 -1.2669 C 0 0 3 0 0 0 1.3939 -0.4222 -2.0697 C 0 0 3 0 0 0 1.1304 -1.8613 -2.4886 C 0 0 3 0 0 0 1.6808 -2.2408 1.0415 C 0 0 0.8987 -3.1885 1.7543 O 0 0 -0.6215 -3.6881 3.7141 O 0 0 -1.6988 -2.9473 1.4422 O 0 0 -1.3673 -0.8308 5.2214 O 0 0 -2.6766 -0.1359 3.0570 O 0 0 -1.2645 2.6411 1.9560 O 0 0 1.0866 1.4718 1.7675 O 0 0 0.5950 3.3675 3.5239 O 0 0 0.3711 -1.9826 -3.6712 O 0 0 0.9076 -3.8304 -1.1176 O 0 0 2.3200 4.4542 -1.1677 H 0 0 -1.4455 -0.5752 -2.5565 H 0 0 -2.1267 5.5048 -1.6857 H 0 0 -2.9269 3.9981 -2.0677 H 0 0 0.0526 -1.0629 0.2761 H 0 0 -0.6167 -2.5040 -1.3365 H 0 0 2.2354 -0.0086 -2.6377 H 0 0 2.0939 -2.3558 -2.6708 H 0 0 2.0381 -1.4798 1.7447 H 0 0 2.5805 -2.7476 0.6747 H 0 0 -1.4651 -3.7176 4.2137 H 0 0 -0.5216 -0.9445 5.7050 H 0 0 -1.1741 3.2083 1.1612 H 0 0 1.0776 4.0806 3.0543 H 0 0 0.1893 -2.9280 -3.8074 H 0 0 0.6296 -4.3170 -1.9122 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 250 > 9.88066 > -5.48244 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4313 3.7258 -1.0261 N 0 0 2.7267 3.1777 -0.0083 C 0 0 4.0148 2.8969 -1.9389 C 0 0 2.5028 1.8761 0.2560 N 0 0 3.8377 1.5168 -1.7546 C 0 0 3.0917 1.0962 -0.6651 C 0 0 4.2802 0.4377 -2.4756 N 0 0 3.8124 -0.6166 -1.8400 C 0 0 3.0806 -0.2789 -0.7359 N 0 0 4.7480 3.4078 -2.9936 N 0 0 -5.6742 2.9122 1.3218 P 0 0 -4.9084 1.5574 1.7464 O 0 0 -4.2927 0.3480 0.8735 P 0 0 -3.6730 -0.6371 1.9941 O 0 0 -2.8814 -2.0367 1.8409 P 0 0 0.3434 -2.1550 -0.3508 C 0 0 3 0 0 0 0.9867 -0.9190 0.0390 O 0 0 1.4589 -3.1395 -0.6802 C 0 0 3 0 0 0 2.4016 -1.1320 0.2205 C 0 0 3 0 0 0 2.5847 -2.6484 0.2057 C 0 0 3 0 0 0 -0.5336 -2.6124 0.8114 C 0 0 -1.5649 -1.6480 0.9904 O 0 0 -2.3225 -2.3085 3.3339 O 0 0 -3.7025 -3.1552 1.2678 O 0 0 -5.5959 -0.4538 0.3531 O 0 0 -3.3277 0.7583 -0.1998 O 0 0 -6.8874 2.4001 0.3839 O 0 0 -6.0964 3.7949 2.4587 O 0 0 -4.6694 3.6142 0.2673 O 0 0 3.8604 -3.1154 -0.1609 O 0 0 1.8103 -3.0103 -2.0530 O 0 0 2.2834 3.8831 0.6861 H 0 0 3.9860 -1.6351 -2.1546 H 0 0 4.8646 4.4079 -3.0857 H 0 0 5.1840 2.7906 -3.6654 H 0 0 -0.2814 -1.9241 -1.2212 H 0 0 1.2014 -4.1881 -0.5039 H 0 0 2.6821 -0.7487 1.2096 H 0 0 2.3887 -3.0196 1.2205 H 0 0 0.0316 -2.6723 1.7467 H 0 0 -0.9820 -3.5877 0.5956 H 0 0 -1.7971 -1.6088 3.7765 H 0 0 -6.1017 -0.0916 -0.4051 H 0 0 -7.6974 2.0445 0.8077 H 0 0 -3.8961 4.1113 0.6089 H 0 0 4.5090 -2.6857 0.4225 H 0 0 1.0379 -3.2791 -2.5789 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 251 > 10.16673 > -5.19637 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.6601 3.5069 4.1899 N 0 0 -3.7829 3.6020 3.1635 C 0 0 -4.6279 2.3932 4.9770 C 0 0 -2.8370 2.7238 2.7805 N 0 0 -3.6738 1.4130 4.6607 C 0 0 -2.8366 1.6439 3.5773 C 0 0 -3.3883 0.2028 5.2451 N 0 0 -2.3986 -0.2929 4.5348 C 0 0 -2.0286 0.5407 3.5101 N 0 0 -5.5026 2.2492 6.0378 N 0 0 1.4890 5.3446 -1.3520 P 0 0 0.6639 5.0979 -2.7137 O 0 0 -0.5775 4.1338 -3.0740 P 0 0 -0.2067 2.7068 -2.4177 O 0 0 -0.9995 1.3004 -2.4305 P 0 0 -0.2934 1.5993 0.7624 C 0 0 3 0 0 0 -1.3277 0.7331 1.2663 O 0 0 0.4679 2.0713 1.9964 C 0 0 3 0 0 0 -0.9552 0.2544 2.5722 C 0 0 3 0 0 0 0.3761 0.8971 2.9507 C 0 0 3 0 0 0 0.5271 0.8436 -0.2812 C 0 0 -0.2753 0.3459 -1.3478 O 0 0 -2.4297 1.6478 -1.7594 O 0 0 -1.1247 0.6803 -3.7934 O 0 0 -1.7736 4.6828 -2.1345 O 0 0 -0.9148 4.0811 -4.5358 O 0 0 2.3917 6.6512 -1.6506 O 0 0 2.2801 4.1569 -0.8858 O 0 0 0.3990 5.8718 -0.2827 O 0 0 1.4154 -0.0471 2.7106 O 0 0 1.7860 2.5078 1.7509 O 0 0 -3.8527 4.5079 2.5712 H 0 0 -1.9116 -1.2420 4.7138 H 0 0 -6.1759 2.9772 6.2342 H 0 0 -5.4772 1.4222 6.6190 H 0 0 -0.7761 2.4565 0.2845 H 0 0 -0.0793 2.9140 2.4349 H 0 0 -0.8769 -0.8373 2.5019 H 0 0 0.4430 1.1944 4.0021 H 0 0 1.0031 -0.0349 0.1636 H 0 0 1.3196 1.4705 -0.7002 H 0 0 -2.4722 2.0651 -0.8743 H 0 0 -1.6263 4.7410 -1.1665 H 0 0 1.9509 7.4740 -1.9517 H 0 0 -0.1398 6.6607 -0.5049 H 0 0 2.2511 0.3656 2.9877 H 0 0 2.3034 1.7533 1.4238 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 252 > 10.26563 > -5.09747 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3774 3.7274 -0.9781 N 0 0 2.5909 2.8740 0.0502 C 0 0 2.0265 3.2136 -2.1921 C 0 0 2.5004 1.5306 0.0617 N 0 0 1.9079 1.8182 -2.2863 C 0 0 2.1465 1.0660 -1.1474 C 0 0 1.5888 1.0009 -3.3401 N 0 0 1.6312 -0.2220 -2.8529 C 0 0 1.9347 -0.2430 -1.5196 N 0 0 1.7997 4.0443 -3.2734 N 0 0 -1.4932 2.3690 1.4044 P 0 0 -2.9161 1.6769 1.0940 O 0 0 -3.7290 0.5075 1.8536 P 0 0 -2.7940 -0.7951 1.6993 O 0 0 -2.8754 -2.2779 2.3260 P 0 0 -0.0026 -1.7864 0.3979 C 0 0 3 0 0 0 1.2660 -1.1093 0.5359 O 0 0 0.1168 -2.7442 -0.7893 C 0 0 3 0 0 0 2.0749 -1.3800 -0.6270 C 0 0 3 0 0 0 1.6121 -2.7755 -1.0335 C 0 0 3 0 0 0 -0.3095 -2.4777 1.7205 C 0 0 -1.6072 -3.0551 1.6840 O 0 0 -2.4616 -2.0650 3.8752 O 0 0 -4.1879 -2.9775 2.1248 O 0 0 -3.6002 0.8958 3.4172 O 0 0 -5.1390 0.3198 1.3745 O 0 0 -1.1794 3.2723 0.1027 O 0 0 -0.3972 1.4060 1.7582 O 0 0 -1.8042 3.4578 2.5566 O 0 0 1.9840 -3.2037 -2.3203 O 0 0 -0.5752 -2.1855 -1.9003 O 0 0 2.8691 3.3348 0.9913 H 0 0 1.4407 -1.1104 -3.4366 H 0 0 1.8942 5.0445 -3.1632 H 0 0 1.5328 3.6615 -4.1705 H 0 0 -0.7601 -1.0230 0.1914 H 0 0 -0.3087 -3.7352 -0.6073 H 0 0 3.1312 -1.3967 -0.3321 H 0 0 2.0406 -3.4889 -0.3161 H 0 0 -0.2245 -1.7710 2.5535 H 0 0 0.4161 -3.2738 1.9201 H 0 0 -3.1330 -1.7153 4.4990 H 0 0 -2.7076 1.0288 3.8011 H 0 0 -1.8390 3.9390 -0.1838 H 0 0 -2.4957 4.1343 2.3960 H 0 0 2.9495 -3.1141 -2.3917 H 0 0 -0.3940 -2.7534 -2.6686 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 253 > 10.66443 > -4.69867 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3318 4.1897 -1.9082 N 0 0 -0.2688 3.7626 -1.1864 C 0 0 -1.9082 3.3293 -2.7969 C 0 0 0.3373 2.5605 -1.2119 N 0 0 -1.3483 2.0468 -2.9004 C 0 0 -0.2591 1.7468 -2.0979 C 0 0 -1.6856 0.9647 -3.6734 N 0 0 -0.8282 0.0226 -3.3396 C 0 0 0.0619 0.4421 -2.3904 N 0 0 -3.0008 3.7151 -3.5503 N 0 0 1.4742 1.5238 3.5625 P 0 0 -0.0498 1.4331 4.0778 O 0 0 -1.3021 0.5125 3.6501 P 0 0 -0.8669 -0.9979 4.0220 O 0 0 -0.5752 -2.2631 3.0599 P 0 0 0.2483 -1.9182 -0.2577 C 0 0 3 0 0 0 0.6732 -0.5407 -0.3868 O 0 0 0.5164 -2.5952 -1.6016 C 0 0 3 0 0 0 1.1193 -0.3014 -1.7318 C 0 0 3 0 0 0 1.5352 -1.6753 -2.2399 C 0 0 3 0 0 0 0.9724 -2.5145 0.9445 C 0 0 0.6234 -1.7628 2.1018 O 0 0 0.1404 -3.3258 4.0457 O 0 0 -1.7920 -2.7898 2.3552 O 0 0 -2.4135 0.8639 4.7709 O 0 0 -1.7694 0.7047 2.2362 O 0 0 1.3509 1.5135 1.9506 O 0 0 2.2500 2.6883 4.1066 O 0 0 2.1237 0.0843 3.8999 O 0 0 1.5893 -1.7946 -3.6439 O 0 0 1.0144 -3.9138 -1.4716 O 0 0 0.1487 4.4866 -0.4950 H 0 0 -0.8268 -0.9729 -3.7590 H 0 0 -3.4290 3.0734 -4.2039 H 0 0 -3.3822 4.6444 -3.4377 H 0 0 -0.8294 -1.8911 -0.0615 H 0 0 -0.4031 -2.6508 -2.1935 H 0 0 1.9898 0.3649 -1.7060 H 0 0 2.5307 -1.9283 -1.8517 H 0 0 2.0574 -2.4316 0.8265 H 0 0 0.7152 -3.5676 1.0965 H 0 0 0.9282 -3.0406 4.5557 H 0 0 -2.1790 0.7632 5.7179 H 0 0 0.8786 0.7725 1.5144 H 0 0 2.4365 -0.0930 4.8124 H 0 0 2.2033 -1.1157 -3.9717 H 0 0 1.2323 -4.2317 -2.3645 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 254 > 10.81264 > -4.55046 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2486 -3.3594 -1.1210 N 0 0 -2.1485 -2.0276 -1.3440 C 0 0 -1.7313 -3.8687 0.0334 C 0 0 -1.5883 -1.0833 -0.5642 N 0 0 -1.1211 -2.9647 0.9158 C 0 0 -1.0847 -1.6246 0.5565 C 0 0 -0.5294 -3.1548 2.1399 N 0 0 -0.1526 -1.9553 2.5255 C 0 0 -0.4407 -0.9933 1.5903 N 0 0 -1.8178 -5.2183 0.3157 N 0 0 -2.1321 5.7940 2.3508 P 0 0 -0.5559 5.9124 2.6556 O 0 0 0.7463 6.2033 1.7527 P 0 0 0.4737 5.4509 0.3517 O 0 0 1.4579 5.1329 -0.8884 P 0 0 0.5558 2.3266 0.6373 C 0 0 3 0 0 0 -0.1640 1.0838 0.4795 O 0 0 1.1509 2.3051 2.0501 C 0 0 3 0 0 0 -0.2132 0.4280 1.7604 C 0 0 3 0 0 0 1.0912 0.8377 2.4323 C 0 0 3 0 0 0 1.5241 2.4893 -0.5268 C 0 0 2.1950 3.7408 -0.5206 O 0 0 0.4422 4.7814 -2.0965 O 0 0 2.4011 6.2596 -1.2031 O 0 0 0.6087 7.7691 1.3710 O 0 0 2.0467 5.8518 2.4147 O 0 0 -2.4311 6.9580 1.2697 O 0 0 -3.0126 5.8487 3.5654 O 0 0 -2.2965 4.4390 1.4864 O 0 0 2.1825 0.1358 1.8422 O 0 0 2.4442 2.8531 2.1753 O 0 0 -2.5789 -1.6760 -2.2753 H 0 0 0.3296 -1.7271 3.4660 H 0 0 -2.2723 -5.8385 -0.3401 H 0 0 -1.4387 -5.5900 1.1758 H 0 0 -0.1942 3.1187 0.5856 H 0 0 0.4869 2.8727 2.7138 H 0 0 -1.0813 0.8219 2.3043 H 0 0 1.1065 0.6645 3.5123 H 0 0 1.0083 2.3499 -1.4828 H 0 0 2.2858 1.7022 -0.4963 H 0 0 -0.2672 4.1199 -1.9544 H 0 0 -0.2115 8.0859 0.9374 H 0 0 -1.9557 6.9407 0.4117 H 0 0 -2.3212 3.5783 1.9562 H 0 0 2.9884 0.4038 2.3158 H 0 0 3.0455 2.3559 1.5962 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 41 > 255 > 13.58183 > -1.78127 > BEST > 255 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2075 -2.1014 2.6886 N 0 0 -1.2064 -0.8165 2.2647 C 0 0 -0.2116 -2.9309 2.2640 C 0 0 -0.3328 -0.2024 1.4459 N 0 0 0.7556 -2.3842 1.4061 C 0 0 0.6299 -1.0486 1.0496 C 0 0 1.8619 -2.9421 0.8129 N 0 0 2.3961 -1.9701 0.1062 C 0 0 1.6851 -0.8018 0.2130 N 0 0 -0.1696 -4.2519 2.6686 N 0 0 -1.1333 -2.1283 -2.3488 P 0 0 -2.1587 -1.6625 -1.1959 O 0 0 -3.1595 -0.4036 -1.0759 P 0 0 -2.2031 0.8929 -1.1573 O 0 0 -2.5449 2.4678 -1.2446 P 0 0 1.0382 2.5392 -0.4227 C 0 0 2 0 0 0 0.8374 1.1594 -0.7763 O 0 0 2.0611 2.5239 0.7072 C 0 0 2 0 0 0 2.0365 0.4307 -0.4729 C 0 0 1 0 0 0 2.9497 1.3512 0.3385 C 0 0 1 0 0 0 -0.3043 3.1644 -0.0746 C 0 0 -1.1075 3.2092 -1.2516 O 0 0 -3.0645 2.6559 -2.7644 O 0 0 -3.5032 2.9606 -0.1990 O 0 0 -3.9436 -0.3888 -2.4893 O 0 0 -4.0562 -0.4358 0.1276 O 0 0 -2.0637 -2.7482 -3.5149 O 0 0 -0.1750 -1.0722 -2.8161 O 0 0 -0.4189 -3.4346 -1.7189 O 0 0 4.0262 1.7959 -0.4839 O 0 0 1.4275 2.2636 1.9534 O 0 0 -2.0203 -0.2012 2.6325 H 0 0 3.2886 -2.0512 -0.4993 H 0 0 -0.8852 -4.6083 3.2872 H 0 0 0.5699 -4.8648 2.3529 H 0 0 1.4582 3.0232 -1.3134 H 0 0 2.5893 3.4798 0.7796 H 0 0 2.4910 0.1419 -1.4284 H 0 0 3.3909 0.8537 1.2082 H 0 0 -0.1743 4.1915 0.2795 H 0 0 -0.8246 2.5900 0.6988 H 0 0 -2.4893 2.3573 -3.5006 H 0 0 -3.4250 -0.3263 -3.3191 H 0 0 -2.4989 -2.1424 -4.1513 H 0 0 -0.9793 -4.1742 -1.4013 H 0 0 3.6536 2.2272 -1.2715 H 0 0 2.1234 2.2189 2.6311 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 1 > 0 > -15.12629 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3830 -3.9945 3.1809 N 0 0 3.2077 -3.3245 2.3413 C 0 0 1.1017 -3.5504 3.3334 C 0 0 2.9461 -2.2335 1.5962 N 0 0 0.7264 -2.4154 2.5976 C 0 0 1.6781 -1.8318 1.7746 C 0 0 -0.4600 -1.7258 2.5260 N 0 0 -0.2347 -0.7425 1.6805 C 0 0 1.0445 -0.7653 1.1932 N 0 0 0.2233 -4.1997 4.1806 N 0 0 -1.4489 -1.7307 -2.3248 P 0 0 -2.1961 -0.7723 -1.2631 O 0 0 -3.5317 0.1259 -1.3848 P 0 0 -3.2959 1.0643 -2.6727 O 0 0 -2.5746 2.4920 -2.8788 P 0 0 0.6764 2.0464 -0.7383 C 0 0 2 0 0 0 0.6301 0.6098 -0.6680 O 0 0 1.2754 2.5016 0.5872 C 0 0 2 0 0 0 1.6449 0.1582 0.2445 C 0 0 1 0 0 0 2.2599 1.3928 0.9040 C 0 0 1 0 0 0 -0.7208 2.5699 -1.0300 C 0 0 -1.0537 2.2565 -2.3794 O 0 0 -2.4117 2.5794 -4.4862 O 0 0 -3.2826 3.6640 -2.2639 O 0 0 -4.6472 -0.9287 -1.8946 O 0 0 -3.9130 0.8592 -0.1319 O 0 0 -0.1781 -2.3268 -1.5259 O 0 0 -2.3205 -2.7738 -2.9616 O 0 0 -0.7771 -0.7008 -3.3742 O 0 0 3.5224 1.6738 0.3047 O 0 0 0.2742 2.5523 1.5960 O 0 0 4.2139 -3.7212 2.2594 H 0 0 -0.9599 0.0045 1.3887 H 0 0 0.5328 -5.0135 4.6942 H 0 0 -0.7255 -3.8683 4.2913 H 0 0 1.3526 2.2899 -1.5674 H 0 0 1.7317 3.4925 0.4987 H 0 0 2.3781 -0.4088 -0.3408 H 0 0 2.4321 1.2609 1.9771 H 0 0 -0.7580 3.6575 -0.9143 H 0 0 -1.4618 2.1073 -0.3719 H 0 0 -3.1882 2.8381 -5.0268 H 0 0 -4.4725 -1.4466 -2.7091 H 0 0 -0.3156 -3.0720 -0.9033 H 0 0 -0.1839 0.0019 -3.0326 H 0 0 3.3965 1.7576 -0.6556 H 0 0 0.7112 2.8018 2.4281 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 2 > 0.25569 > -14.8706 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6324 -2.4348 2.0736 N 0 0 -1.5407 -1.1559 1.6417 C 0 0 -0.4871 -3.1630 2.2083 C 0 0 -0.4399 -0.4601 1.3019 N 0 0 0.7203 -2.5229 1.8874 C 0 0 0.6638 -1.2060 1.4529 C 0 0 2.0201 -2.9659 1.9210 N 0 0 2.7401 -1.9413 1.5184 C 0 0 1.9649 -0.8507 1.2184 N 0 0 -0.5287 -4.4736 2.6454 N 0 0 -0.8717 -2.2644 -2.2201 P 0 0 -1.5940 -0.8939 -1.7738 O 0 0 -3.1480 -0.4624 -1.7452 P 0 0 -3.1526 1.0555 -1.1958 O 0 0 -2.2030 2.3278 -1.4924 P 0 0 1.5651 2.2115 -0.4151 C 0 0 2 0 0 0 1.7635 0.7884 -0.4479 O 0 0 1.4335 2.5720 1.0624 C 0 0 2 0 0 0 2.4799 0.4192 0.7400 C 0 0 1 0 0 0 2.3574 1.5728 1.7398 C 0 0 1 0 0 0 0.4032 2.5842 -1.3262 C 0 0 -0.7499 1.8226 -0.9974 O 0 0 -2.0811 2.3479 -3.1049 O 0 0 -2.6635 3.6172 -0.8782 O 0 0 -3.5270 -0.3055 -3.3093 O 0 0 -4.0432 -1.3986 -0.9868 O 0 0 0.6983 -1.8798 -2.2283 O 0 0 -1.2156 -3.4757 -1.4051 O 0 0 -1.2191 -2.3893 -3.7941 O 0 0 3.6420 2.1588 1.9416 O 0 0 0.1055 2.3882 1.5282 O 0 0 -2.4807 -0.6221 1.5555 H 0 0 3.8175 -1.9316 1.4238 H 0 0 -1.4188 -4.8986 2.8668 H 0 0 0.3214 -5.0115 2.7457 H 0 0 2.4818 2.6680 -0.8107 H 0 0 1.7105 3.6169 1.2361 H 0 0 3.5241 0.2532 0.4473 H 0 0 1.9954 1.2489 2.7208 H 0 0 0.6590 2.3486 -2.3644 H 0 0 0.1827 3.6539 -1.2517 H 0 0 -2.8219 2.7184 -3.6302 H 0 0 -2.9815 0.2850 -3.8711 H 0 0 1.1866 -1.8579 -1.3786 H 0 0 -2.1074 -2.7106 -4.0582 H 0 0 3.9728 2.4725 1.0828 H 0 0 0.0972 2.5928 2.4787 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 3 > 0.600399999999999 > -14.52589 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1461 -1.6216 4.6463 N 0 0 -0.2849 -0.7734 3.6842 C 0 0 1.4188 -2.1059 4.5693 C 0 0 0.3821 -0.3121 2.6103 N 0 0 2.2006 -1.6835 3.4822 C 0 0 1.6277 -0.8094 2.5682 C 0 0 3.4926 -1.9821 3.1233 N 0 0 3.7028 -1.3068 2.0147 C 0 0 2.6025 -0.5801 1.6342 N 0 0 1.9038 -2.9768 5.5271 N 0 0 -3.5872 -1.0650 -5.4924 P 0 0 -3.7829 -1.6234 -3.9913 O 0 0 -2.9587 -1.3218 -2.6356 P 0 0 -3.2767 0.2341 -2.3424 O 0 0 -2.8987 1.1636 -1.0762 P 0 0 0.8987 1.7240 -0.2958 C 0 0 2 0 0 0 1.1988 0.3416 -0.0256 O 0 0 1.7980 2.5230 0.6405 C 0 0 2 0 0 0 2.5542 0.2556 0.4449 C 0 0 1 0 0 0 3.0575 1.6816 0.6766 C 0 0 1 0 0 0 -0.5945 1.9520 -0.1225 C 0 0 -1.2840 1.2324 -1.1399 O 0 0 -3.3675 2.6352 -1.5549 O 0 0 -3.4831 0.7053 0.2279 O 0 0 -3.8136 -2.1019 -1.5071 O 0 0 -1.5033 -1.6819 -2.6890 O 0 0 -4.6679 -1.9075 -6.3504 O 0 0 -3.6841 0.4235 -5.6508 O 0 0 -2.1769 -1.7045 -5.9571 O 0 0 3.8970 2.0642 -0.4101 O 0 0 1.2633 2.5912 1.9561 O 0 0 -1.3039 -0.4190 3.7944 H 0 0 4.6234 -1.3023 1.4467 H 0 0 1.3074 -3.2595 6.2926 H 0 0 2.8462 -3.3377 5.4664 H 0 0 1.1867 1.8986 -1.3407 H 0 0 1.9644 3.5419 0.2768 H 0 0 3.1315 -0.2646 -0.3288 H 0 0 3.6287 1.7991 1.6035 H 0 0 -0.8395 3.0142 -0.2189 H 0 0 -0.9410 1.5842 0.8481 H 0 0 -3.3248 3.3778 -0.9156 H 0 0 -3.4655 -2.1378 -0.5909 H 0 0 -5.6113 -1.6410 -6.3175 H 0 0 -1.3445 -1.2995 -5.6329 H 0 0 4.6797 1.4874 -0.3891 H 0 0 0.4951 3.1865 1.9315 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 4 > 0.754479999999999 > -14.37181 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3335 -2.5455 2.2116 N 0 0 -1.4144 -1.2707 1.7663 C 0 0 -0.1131 -3.1537 2.2358 C 0 0 -0.4275 -0.4728 1.3197 N 0 0 0.9868 -2.4016 1.7936 C 0 0 0.7565 -1.1025 1.3623 C 0 0 2.3206 -2.7153 1.6957 N 0 0 2.8911 -1.6317 1.2160 C 0 0 1.9859 -0.6246 0.9948 N 0 0 0.0195 -4.4566 2.6772 N 0 0 -2.6862 -2.8946 -1.4767 P 0 0 -2.8363 -1.2892 -1.4409 O 0 0 -2.2691 -0.1308 -2.4099 P 0 0 -2.7382 1.2458 -1.7117 O 0 0 -2.3201 2.7863 -1.9536 P 0 0 0.9930 2.5584 0.0941 C 0 0 2 0 0 0 1.2369 1.1959 -0.3000 O 0 0 1.4948 2.6652 1.5298 C 0 0 2 0 0 0 2.3378 0.6837 0.4659 C 0 0 1 0 0 0 2.6760 1.7143 1.5441 C 0 0 1 0 0 0 -0.4825 2.8729 -0.1003 C 0 0 -0.7712 2.8836 -1.4964 O 0 0 -2.2437 2.9150 -3.5638 O 0 0 -3.2315 3.7856 -1.3009 O 0 0 -0.6741 -0.1707 -2.1568 O 0 0 -2.6706 -0.2675 -3.8499 O 0 0 -1.0985 -3.1713 -1.5852 O 0 0 -3.3646 -3.6143 -0.3476 O 0 0 -3.2364 -3.3046 -2.9409 O 0 0 3.8654 2.4104 1.1780 O 0 0 0.5060 2.2066 2.4430 O 0 0 -2.4084 -0.8367 1.7661 H 0 0 3.9467 -1.5163 1.0102 H 0 0 -0.7978 -4.9655 2.9854 H 0 0 0.9247 -4.9064 2.6923 H 0 0 1.6029 3.1814 -0.5720 H 0 0 1.7500 3.6984 1.7856 H 0 0 3.1720 0.5289 -0.2291 H 0 0 2.8545 1.2613 2.5246 H 0 0 -0.7269 3.8592 0.3060 H 0 0 -1.1152 2.1180 0.3771 H 0 0 -1.6669 2.2982 -4.0627 H 0 0 -0.3385 -0.0859 -1.2392 H 0 0 -0.5515 -3.1241 -0.7729 H 0 0 -2.8356 -2.8855 -3.7320 H 0 0 3.7341 2.8019 0.2979 H 0 0 0.8888 2.2534 3.3356 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 5 > 0.781499999999999 > -14.34479 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9181 -2.9730 0.2100 N 0 0 2.0718 -1.6782 -0.1493 C 0 0 1.1264 -3.2640 1.2815 C 0 0 1.5317 -0.5808 0.4119 N 0 0 0.5182 -2.1846 1.9416 C 0 0 0.7571 -0.9059 1.4571 C 0 0 -0.3171 -2.1422 3.0309 N 0 0 -0.5891 -0.8673 3.2015 C 0 0 0.0296 -0.0754 2.2666 N 0 0 0.9361 -4.5714 1.6872 N 0 0 -2.5965 -2.0529 -0.6130 P 0 0 -1.5034 -1.1205 -1.3539 O 0 0 -0.9541 -1.1899 -2.8724 P 0 0 0.3996 -0.3195 -2.8914 O 0 0 0.7061 1.2594 -2.7949 P 0 0 0.5799 3.0479 0.7172 C 0 0 2 0 0 0 1.0100 1.9760 1.5864 O 0 0 -0.9331 3.1601 0.8811 C 0 0 2 0 0 0 -0.1476 1.3645 2.1792 C 0 0 1 0 0 0 -1.3337 1.7702 1.3209 C 0 0 1 0 0 0 1.0921 2.7771 -0.6961 C 0 0 0.5099 1.5926 -1.2253 O 0 0 2.3095 1.3184 -3.0063 O 0 0 -0.0836 2.1252 -3.7318 O 0 0 -0.4091 -2.7077 -3.0014 O 0 0 -1.9593 -0.8076 -3.9194 O 0 0 -3.9391 -1.9062 -1.5004 O 0 0 -2.1652 -3.4713 -0.3785 O 0 0 -2.9623 -1.2442 0.7367 O 0 0 -2.5459 1.7815 2.0541 O 0 0 -1.5946 3.5546 -0.3046 O 0 0 2.7132 -1.5024 -1.0060 H 0 0 -1.2316 -0.4598 3.9705 H 0 0 1.3867 -5.3224 1.1823 H 0 0 0.3448 -4.7845 2.4790 H 0 0 1.0568 3.9669 1.0775 H 0 0 -1.1720 3.8960 1.6588 H 0 0 -0.2334 1.7394 3.2069 H 0 0 -1.4730 1.1133 0.4565 H 0 0 2.1773 2.6320 -0.6710 H 0 0 0.8653 3.6195 -1.3578 H 0 0 2.6692 1.2405 -3.9154 H 0 0 0.2505 -3.0299 -2.3509 H 0 0 -4.0217 -2.4315 -2.3246 H 0 0 -3.3074 -0.3294 0.6624 H 0 0 -2.4304 2.3609 2.8265 H 0 0 -2.5509 3.5127 -0.1332 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 6 > 0.867529999999999 > -14.25876 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2476 -4.1624 2.2264 N 0 0 2.0387 -3.5381 1.3222 C 0 0 0.2095 -3.4694 2.7777 C 0 0 1.9542 -2.2765 0.8581 N 0 0 0.0345 -2.1409 2.3610 C 0 0 0.9216 -1.6325 1.4238 C 0 0 -0.8941 -1.1906 2.7114 N 0 0 -0.5818 -0.1281 2.0004 C 0 0 0.5104 -0.3451 1.2037 N 0 0 -0.6272 -4.0636 3.7036 N 0 0 -1.8244 -2.4769 -1.5128 P 0 0 -1.6782 -0.9149 -1.8827 O 0 0 -1.3059 -0.1555 -3.2573 P 0 0 -1.1309 1.3792 -2.7932 O 0 0 -2.1897 2.4558 -2.2259 P 0 0 0.5098 2.7558 -0.3462 C 0 0 2 0 0 0 0.0918 1.3802 -0.3227 O 0 0 1.3849 2.9098 0.8923 C 0 0 2 0 0 0 1.1281 0.5985 0.2900 C 0 0 1 0 0 0 2.0964 1.5704 0.9667 C 0 0 1 0 0 0 -0.7198 3.6544 -0.3874 C 0 0 -1.2851 3.6878 -1.6975 O 0 0 -2.8670 3.0434 -3.5720 O 0 0 -3.1729 1.9085 -1.2317 O 0 0 0.2152 -0.6184 -3.5490 O 0 0 -2.2628 -0.3658 -4.3929 O 0 0 -0.3875 -3.1293 -1.8577 O 0 0 -2.3104 -2.7508 -0.1195 O 0 0 -2.7884 -3.0641 -2.6706 O 0 0 3.3135 1.6209 0.2264 O 0 0 0.5761 3.0829 2.0497 O 0 0 2.8480 -4.1362 0.9175 H 0 0 -1.1112 0.8145 2.0238 H 0 0 -0.4701 -5.0245 3.9749 H 0 0 -1.3965 -3.5483 4.1094 H 0 0 1.1055 2.8868 -1.2582 H 0 0 2.0571 3.7689 0.8034 H 0 0 1.6110 0.0187 -0.5051 H 0 0 2.3514 1.2739 1.9892 H 0 0 -0.4429 4.6843 -0.1416 H 0 0 -1.4896 3.3255 0.3184 H 0 0 -2.2855 3.4060 -4.2736 H 0 0 0.3747 -1.5113 -3.9223 H 0 0 0.3470 -3.0243 -1.2166 H 0 0 -2.5338 -2.9372 -3.6092 H 0 0 3.1062 1.8695 -0.6903 H 0 0 1.1716 3.1289 2.8171 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 7 > 0.985279999999999 > -14.14101 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 0 0 999 V2000 -1.4636 -2.0880 2.0817 N 0 0 -1.3803 -0.7513 1.8905 C 0 0 -0.3821 -2.8607 1.7771 C 0 0 -0.3442 -0.0317 1.4209 N 0 0 0.7564 -2.2034 1.2856 C 0 0 0.6996 -0.8246 1.1388 C 0 0 1.9847 -2.6811 0.8986 N 0 0 2.6624 -1.6169 0.5266 C 0 0 1.9267 -0.4666 0.6493 N 0 0 -0.4210 -4.2317 1.9474 N 0 0 -2.7931 -2.9910 -1.6710 P 0 0 -2.2500 -1.4820 -1.5029 O 0 0 -1.4643 -0.5150 -2.5279 P 0 0 -1.1152 0.7988 -1.6639 O 0 0 -2.0468 1.9546 -1.0352 P 0 0 1.4041 2.8652 -0.2901 C 0 0 2 0 0 0 1.4435 1.4612 -0.5884 O 0 0 1.6488 2.9607 1.2138 C 0 0 2 0 0 0 2.4009 0.8569 0.2923 C 0 0 1 0 0 0 2.6087 1.8087 1.4745 C 0 0 1 0 0 0 0.1231 3.4726 -0.8535 C 0 0 -1.0396 2.9352 -0.2382 O 0 0 -2.5267 2.8105 -2.3209 O 0 0 -3.1817 1.4377 -0.1980 O 0 0 -0.0275 -1.2344 -2.7054 O 0 0 -2.1869 -0.2438 -3.8150 O 0 0 -3.4149 -3.3699 -0.2293 O 0 0 -3.7306 -3.2010 -2.8242 O 0 0 -1.4468 -3.8833 -1.7417 O 0 0 3.9531 2.2841 1.4663 O 0 0 0.4562 2.7551 1.9551 O 0 0 -2.2686 -0.1858 2.1500 H 0 0 3.6800 -1.6193 0.1599 H 0 0 -1.2614 -4.6677 2.3016 H 0 0 0.3814 -4.8030 1.7197 H 0 0 2.2555 3.3156 -0.8178 H 0 0 2.0520 3.9420 1.4841 H 0 0 3.3271 0.7239 -0.2805 H 0 0 2.4459 1.3247 2.4428 H 0 0 0.0813 3.2994 -1.9334 H 0 0 0.1162 4.5539 -0.6844 H 0 0 -1.8596 3.1558 -2.9507 H 0 0 0.5006 -1.4415 -1.9055 H 0 0 -4.3109 -3.0440 0.0011 H 0 0 -0.7904 -3.8102 -1.0169 H 0 0 4.1108 2.7385 0.6212 H 0 0 0.6874 2.7917 2.8989 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 8 > 1.02331 > -14.10298 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2439 -3.8994 3.0333 N 0 0 3.0656 -3.2706 2.1598 C 0 0 0.9905 -3.3973 3.2314 C 0 0 2.8258 -2.1714 1.4192 N 0 0 0.6392 -2.2490 2.5040 C 0 0 1.5848 -1.7121 1.6430 C 0 0 -0.5165 -1.5064 2.4729 N 0 0 -0.2791 -0.5374 1.6141 C 0 0 0.9796 -0.6186 1.0817 N 0 0 0.1168 -4.0032 4.1149 N 0 0 -1.2758 -1.8187 -2.2668 P 0 0 -1.9709 -0.3836 -2.0309 O 0 0 -3.4548 0.0193 -1.5447 P 0 0 -3.4873 1.6310 -1.5744 O 0 0 -2.7631 2.7394 -2.4963 P 0 0 0.6956 2.2562 -0.7598 C 0 0 2 0 0 0 0.5515 0.8245 -0.7218 O 0 0 1.4311 2.6292 0.5222 C 0 0 2 0 0 0 1.5871 0.2733 0.1077 C 0 0 1 0 0 0 2.3474 1.4405 0.7374 C 0 0 1 0 0 0 -0.6798 2.8844 -0.9230 C 0 0 -1.1807 2.5532 -2.2157 O 0 0 -2.9387 2.1762 -4.0019 O 0 0 -3.2697 4.1394 -2.3008 O 0 0 -4.3944 -0.4031 -2.7907 O 0 0 -3.8670 -0.5817 -0.2323 O 0 0 0.1479 -1.4798 -2.9504 O 0 0 -1.1880 -2.6900 -1.0481 O 0 0 -2.1229 -2.4653 -3.4828 O 0 0 3.5760 1.6386 0.0419 O 0 0 0.5205 2.7279 1.6105 O 0 0 4.0490 -3.7130 2.0423 H 0 0 -0.9811 0.2399 1.3447 H 0 0 0.4095 -4.8275 4.6219 H 0 0 -0.8116 -3.6296 4.2589 H 0 0 1.3170 2.4754 -1.6369 H 0 0 1.9546 3.5846 0.4177 H 0 0 2.2286 -0.3404 -0.5353 H 0 0 2.5941 1.2693 1.7901 H 0 0 -0.6246 3.9744 -0.8450 H 0 0 -1.3774 2.5007 -0.1713 H 0 0 -2.5820 1.2892 -4.2202 H 0 0 -4.1977 -0.0451 -3.6819 H 0 0 0.8899 -1.1863 -2.3806 H 0 0 -2.2113 -1.9605 -4.3190 H 0 0 3.3801 1.7579 -0.9027 H 0 0 1.0404 2.9226 2.4089 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 9 > 1.18274 > -13.94355 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4697 -3.9445 4.7540 N 0 0 1.9708 -4.2763 3.5397 C 0 0 2.5204 -2.6265 5.1043 C 0 0 1.4920 -3.4664 2.5760 N 0 0 2.0433 -1.6972 4.1667 C 0 0 1.5579 -2.1826 2.9616 C 0 0 1.9577 -0.3265 4.2039 N 0 0 1.4333 0.0158 3.0460 C 0 0 1.1693 -1.0727 2.2589 N 0 0 3.0228 -2.2373 6.3318 N 0 0 -4.0668 -0.6658 -3.4947 P 0 0 -3.7974 0.7725 -4.1735 O 0 0 -2.4987 1.7230 -4.2779 P 0 0 -2.0007 1.9145 -2.7571 O 0 0 -2.5884 2.8024 -1.5445 P 0 0 0.0311 0.7278 -0.4446 C 0 0 2 0 0 0 -0.2820 0.0474 0.7851 O 0 0 1.5042 0.4399 -0.7030 C 0 0 2 0 0 0 0.6030 -1.0785 0.9205 C 0 0 1 0 0 0 1.6573 -0.9766 -0.1837 C 0 0 1 0 0 0 -0.3283 2.2006 -0.3071 C 0 0 -1.7472 2.3235 -0.2478 O 0 0 -2.0224 4.2866 -1.8497 O 0 0 -4.0773 2.7302 -1.3682 O 0 0 -1.3656 0.7678 -4.9237 O 0 0 -2.7227 3.0052 -5.0257 O 0 0 -3.5530 -0.4926 -1.9719 O 0 0 -5.4707 -1.1808 -3.6187 O 0 0 -2.9445 -1.6282 -4.1490 O 0 0 1.3583 -1.9122 -1.2166 O 0 0 2.3230 1.3181 0.0594 O 0 0 1.9557 -5.3373 3.3146 H 0 0 1.2273 1.0300 2.7321 H 0 0 3.3577 -2.9367 6.9802 H 0 0 3.0581 -1.2598 6.5874 H 0 0 -0.5881 0.2553 -1.2165 H 0 0 1.7546 0.5579 -1.7619 H 0 0 -0.0074 -1.9846 0.8303 H 0 0 2.6688 -1.1986 0.1714 H 0 0 0.0658 2.7836 -1.1455 H 0 0 0.0632 2.6189 0.6255 H 0 0 -2.4777 4.8370 -2.5218 H 0 0 -1.1553 -0.0823 -4.4818 H 0 0 -4.1341 -0.0400 -1.3241 H 0 0 -3.0966 -1.9897 -5.0479 H 0 0 0.4482 -1.7570 -1.5207 H 0 0 3.2484 1.0654 -0.0999 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 10 > 1.3707 > -13.75559 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0756 -3.7779 1.8243 N 0 0 0.4879 -2.7643 1.1476 C 0 0 2.2345 -3.5288 2.4986 C 0 0 0.8916 -1.4856 1.0324 N 0 0 2.7412 -2.2207 2.4417 C 0 0 2.0328 -1.2792 1.7075 C 0 0 3.8632 -1.6570 2.9992 N 0 0 3.8411 -0.4003 2.6119 C 0 0 2.7529 -0.1204 1.8242 N 0 0 2.8736 -4.5316 3.2033 N 0 0 -5.1334 0.4676 -1.3540 P 0 0 -4.8150 0.3530 -2.9302 O 0 0 -3.5418 -0.2236 -3.7375 P 0 0 -2.2840 0.5272 -3.0578 O 0 0 -0.6941 0.3350 -3.2667 P 0 0 0.6527 1.9459 0.0098 C 0 0 2 0 0 0 1.7613 1.0277 0.0187 O 0 0 0.2897 2.1595 1.4747 C 0 0 2 0 0 0 2.4759 1.1886 1.2545 C 0 0 1 0 0 0 1.6377 2.0881 2.1652 C 0 0 1 0 0 0 -0.4607 1.3742 -0.8543 C 0 0 -0.0239 1.3635 -2.2110 O 0 0 -0.3943 -1.1234 -2.6331 O 0 0 -0.2160 0.5063 -4.6791 O 0 0 -3.4057 -1.7422 -3.1998 O 0 0 -3.6206 -0.0888 -5.2297 O 0 0 -6.5917 1.1597 -1.2799 O 0 0 -5.0381 -0.8310 -0.6059 O 0 0 -4.1405 1.6171 -0.8048 O 0 0 2.2247 3.3862 2.2219 O 0 0 -0.5400 1.1044 1.9448 O 0 0 -0.4304 -3.0179 0.6291 H 0 0 4.5785 0.3485 2.8678 H 0 0 2.4794 -5.4624 3.2188 H 0 0 3.7340 -4.3447 3.7006 H 0 0 1.0316 2.8768 -0.4310 H 0 0 -0.2381 3.1072 1.6206 H 0 0 3.4458 1.6398 1.0125 H 0 0 1.5771 1.7154 3.1928 H 0 0 -1.3564 1.9985 -0.7913 H 0 0 -0.7103 0.3531 -0.5518 H 0 0 -0.6047 -1.9215 -3.1630 H 0 0 -4.0062 -2.4277 -3.5622 H 0 0 -6.7324 2.0188 -1.7319 H 0 0 -4.1545 2.5000 -1.2316 H 0 0 2.3044 3.7276 1.3152 H 0 0 -0.7055 1.2620 2.8900 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 11 > 1.45328 > -13.67301 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7080 -4.3897 2.2511 N 0 0 1.8283 -3.8682 1.6977 C 0 0 -0.3762 -3.5792 2.4212 C 0 0 2.0492 -2.6109 1.2683 N 0 0 -0.2491 -2.2451 2.0051 C 0 0 0.9604 -1.8484 1.4531 C 0 0 -1.1357 -1.1967 2.0301 N 0 0 -0.4827 -0.1849 1.5005 C 0 0 0.7931 -0.5263 1.1384 N 0 0 -1.5447 -4.0644 2.9774 N 0 0 -1.1791 -1.7644 -2.3921 P 0 0 -1.6022 -0.3007 -1.8621 O 0 0 -3.0219 0.2780 -1.3600 P 0 0 -2.8171 1.8737 -1.2622 O 0 0 -2.0609 2.9642 -2.1785 P 0 0 1.5506 2.1930 -0.9002 C 0 0 2 0 0 0 1.2615 0.7870 -0.7420 O 0 0 2.5099 2.5541 0.2289 C 0 0 2 0 0 0 1.7775 0.3412 0.5231 C 0 0 1 0 0 0 2.1125 1.5896 1.3261 C 0 0 1 0 0 0 0.2263 2.9515 -0.9035 C 0 0 -0.4913 2.5894 -2.0807 O 0 0 -2.4360 2.5434 -3.6941 O 0 0 -2.3830 4.3922 -1.8430 O 0 0 -3.9919 0.0870 -2.6391 O 0 0 -3.5455 -0.3561 -0.1039 O 0 0 -1.4512 -2.7285 -1.1240 O 0 0 -1.8345 -2.2067 -3.6668 O 0 0 0.4345 -1.6929 -2.4539 O 0 0 3.1727 1.3622 2.2383 O 0 0 2.4041 3.9017 0.6410 O 0 0 2.6585 -4.5571 1.5856 H 0 0 -0.8848 0.8079 1.3562 H 0 0 -1.5986 -5.0328 3.2619 H 0 0 -2.3467 -3.4610 3.1002 H 0 0 2.0384 2.3174 -1.8738 H 0 0 3.5459 2.3760 -0.0850 H 0 0 2.6750 -0.2551 0.3217 H 0 0 1.2629 1.9804 1.8968 H 0 0 0.3879 4.0331 -0.9317 H 0 0 -0.3814 2.6997 -0.0294 H 0 0 -2.1643 1.6598 -4.0210 H 0 0 -3.7295 0.4610 -3.5058 H 0 0 -2.3715 -3.0033 -0.9255 H 0 0 0.8601 -1.2362 -3.2105 H 0 0 3.9393 1.0320 1.7398 H 0 0 2.9763 4.0150 1.4191 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 12 > 1.49649 > -13.6298 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4664 -3.9945 1.5734 N 0 0 0.1358 -2.9245 0.8131 C 0 0 1.5292 -3.8905 2.4215 C 0 0 0.7212 -1.7127 0.7629 N 0 0 2.2125 -2.6643 2.4435 C 0 0 1.7614 -1.6500 1.6086 C 0 0 3.3013 -2.2473 3.1701 N 0 0 3.5102 -1.0069 2.7871 C 0 0 2.6052 -0.5975 1.8400 N 0 0 1.9072 -4.9551 3.2187 N 0 0 -3.4387 -1.6666 -1.2668 P 0 0 -4.3206 -0.5330 -2.0006 O 0 0 -3.9084 0.6582 -3.0083 P 0 0 -2.6257 1.3543 -2.3212 O 0 0 -1.6894 2.5778 -2.8016 P 0 0 1.2660 1.7766 -0.3333 C 0 0 2 0 0 0 2.1281 0.6514 -0.1092 O 0 0 0.5909 2.0344 1.0092 C 0 0 2 0 0 0 2.5961 0.7297 1.2486 C 0 0 1 0 0 0 1.7056 1.7294 1.9927 C 0 0 1 0 0 0 0.3347 1.4941 -1.5016 C 0 0 -0.4770 2.6354 -1.7342 O 0 0 -1.0116 2.0357 -4.1664 O 0 0 -2.4238 3.8781 -2.9629 O 0 0 -3.2847 -0.1204 -4.2808 O 0 0 -5.0273 1.6000 -3.3458 O 0 0 -4.5035 -2.5262 -0.4087 O 0 0 -2.5700 -2.4843 -2.1776 O 0 0 -2.6265 -0.8482 -0.1339 O 0 0 2.4670 2.9091 2.2378 O 0 0 -0.4819 1.1240 1.2108 O 0 0 -0.7151 -3.0653 0.1559 H 0 0 4.2930 -0.3589 3.1576 H 0 0 1.3901 -5.8225 3.1730 H 0 0 2.6965 -4.8761 3.8458 H 0 0 1.9056 2.6348 -0.5803 H 0 0 0.2009 3.0550 1.0745 H 0 0 3.6399 1.0653 1.2093 H 0 0 1.3512 1.3507 2.9572 H 0 0 -0.2877 0.6130 -1.3142 H 0 0 0.9261 1.2821 -2.3988 H 0 0 -0.5558 1.1676 -4.1648 H 0 0 -2.5525 -0.7565 -4.1348 H 0 0 -5.0450 -3.2037 -0.8668 H 0 0 -3.1276 -0.2994 0.5061 H 0 0 1.8772 3.5515 2.6681 H 0 0 -0.8446 1.2921 2.0972 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 13 > 1.5416 > -13.58469 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7902 -3.9728 3.6664 N 0 0 3.4268 -3.3085 2.6728 C 0 0 1.5247 -3.5902 4.0042 C 0 0 2.9817 -2.2779 1.9284 N 0 0 0.9668 -2.5209 3.2867 C 0 0 1.7358 -1.9360 2.2916 C 0 0 -0.2562 -1.9016 3.3778 N 0 0 -0.2330 -0.9604 2.4581 C 0 0 0.9502 -0.9425 1.7696 N 0 0 0.8341 -4.2363 5.0122 N 0 0 -2.3424 -1.5457 -2.3972 P 0 0 -1.5838 -0.4560 -3.3129 O 0 0 -2.1055 0.5177 -4.4907 P 0 0 -2.9093 1.6847 -3.7168 O 0 0 -2.5117 2.6938 -2.5201 P 0 0 0.1285 1.7673 -0.1671 C 0 0 2 0 0 0 0.1417 0.3346 -0.0275 O 0 0 0.9558 2.3006 0.9954 C 0 0 2 0 0 0 1.3278 -0.0493 0.6871 C 0 0 1 0 0 0 2.0173 1.2302 1.1631 C 0 0 1 0 0 0 -1.3145 2.2450 -0.2163 C 0 0 -1.9154 1.7091 -1.3888 O 0 0 -1.2081 3.4654 -3.0864 O 0 0 -3.6214 3.5913 -2.0560 O 0 0 -0.7514 1.2462 -4.9903 O 0 0 -2.8766 -0.1732 -5.5767 O 0 0 -2.9484 -2.6195 -3.4412 O 0 0 -1.5004 -2.1497 -1.3110 O 0 0 -3.6555 -0.7708 -1.8589 O 0 0 3.1325 1.5115 0.3207 O 0 0 0.1665 2.3753 2.1762 O 0 0 4.4300 -3.6542 2.4477 H 0 0 -1.0417 -0.2725 2.2525 H 0 0 1.2713 -5.0015 5.5072 H 0 0 -0.1030 -3.9493 5.2609 H 0 0 0.6257 1.9822 -1.1213 H 0 0 1.3546 3.2964 0.7781 H 0 0 1.9527 -0.6258 -0.0050 H 0 0 2.3958 1.1538 2.1875 H 0 0 -1.3669 3.3385 -0.2251 H 0 0 -1.8912 1.8685 0.6341 H 0 0 -1.3322 4.1904 -3.7352 H 0 0 -0.7854 1.8088 -5.7931 H 0 0 -2.3569 -3.3121 -3.8051 H 0 0 -4.2662 -0.3644 -2.5100 H 0 0 2.8227 1.5461 -0.6000 H 0 0 0.7478 2.6717 2.8972 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 14 > 1.57662 > -13.54967 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9756 -3.8848 2.2774 N 0 0 2.8480 -2.9402 1.8527 C 0 0 0.6468 -3.5778 2.3186 C 0 0 2.5945 -1.6823 1.4429 N 0 0 0.2759 -2.2868 1.9128 C 0 0 1.2788 -1.4232 1.4977 C 0 0 -0.9504 -1.6729 1.8389 N 0 0 -0.7010 -0.4641 1.3826 C 0 0 0.6347 -0.2628 1.1591 N 0 0 -0.2834 -4.5083 2.7425 N 0 0 -2.6764 -2.7162 -1.1842 P 0 0 -2.4817 -1.1424 -1.4787 O 0 0 -1.7944 -0.3744 -2.7202 P 0 0 -1.7678 1.1748 -2.2730 O 0 0 -1.1332 2.4811 -2.9777 P 0 0 0.2409 2.9388 -0.0179 C 0 0 2 0 0 0 0.3920 1.5396 -0.3170 O 0 0 0.5032 3.0555 1.4813 C 0 0 2 0 0 0 1.2680 0.9416 0.6499 C 0 0 1 0 0 0 1.5537 1.9891 1.7247 C 0 0 1 0 0 0 -1.1427 3.3983 -0.4626 C 0 0 -1.2083 3.6513 -1.8638 O 0 0 0.4462 2.1455 -3.0774 O 0 0 -1.7539 2.8532 -4.2933 O 0 0 -0.2442 -0.8248 -2.6297 O 0 0 -2.4402 -0.6313 -4.0504 O 0 0 -3.7004 -3.2292 -2.3233 O 0 0 -1.4038 -3.5062 -1.0891 O 0 0 -3.5738 -2.7426 0.1604 O 0 0 2.8561 2.5329 1.5241 O 0 0 -0.6715 2.7429 2.2200 O 0 0 3.8908 -3.2385 1.8412 H 0 0 -1.4481 0.2941 1.1932 H 0 0 0.0234 -5.4293 3.0239 H 0 0 -1.2676 -4.2784 2.7688 H 0 0 1.0192 3.4652 -0.5835 H 0 0 0.8237 4.0669 1.7505 H 0 0 2.1763 0.6342 0.1191 H 0 0 1.5262 1.5766 2.7384 H 0 0 -1.3935 4.3454 0.0260 H 0 0 -1.9175 2.6693 -0.2038 H 0 0 0.7630 1.5772 -3.8113 H 0 0 0.2403 -0.6873 -1.7882 H 0 0 -3.3564 -3.4065 -3.2246 H 0 0 -4.4250 -2.2555 0.1710 H 0 0 2.9101 2.8772 0.6166 H 0 0 -0.4431 2.7891 3.1641 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 15 > 1.61232 > -13.51397 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5278 -3.6504 1.6268 N 0 0 0.0117 -2.4978 1.1403 C 0 0 1.8107 -3.6483 2.0907 C 0 0 0.5982 -1.2906 1.0399 N 0 0 2.5126 -2.4340 2.0278 C 0 0 1.8569 -1.3281 1.5035 C 0 0 3.7924 -2.1057 2.4045 N 0 0 3.9149 -0.8284 2.1163 C 0 0 2.7700 -0.3096 1.5655 N 0 0 2.3826 -4.8003 2.5979 N 0 0 -5.2019 -1.1560 -2.2573 P 0 0 -4.8328 0.3895 -1.9811 O 0 0 -3.6759 1.3439 -2.5767 P 0 0 -2.3083 0.5158 -2.3627 O 0 0 -0.7821 0.8518 -2.7672 P 0 0 0.7731 2.2337 0.3253 C 0 0 2 0 0 0 1.6934 1.1579 0.0633 O 0 0 0.6954 2.3379 1.8437 C 0 0 2 0 0 0 2.6218 1.0786 1.1574 C 0 0 1 0 0 0 2.1082 1.9920 2.2725 C 0 0 1 0 0 0 -0.5480 1.9436 -0.3706 C 0 0 -0.3579 2.0609 -1.7786 O 0 0 0.0476 -0.4197 -2.2085 O 0 0 -0.5625 1.1402 -4.2238 O 0 0 -3.9120 1.2818 -4.1750 O 0 0 -3.6637 2.7325 -2.0070 O 0 0 -6.4294 -1.4715 -1.2554 O 0 0 -5.4718 -1.4979 -3.6937 O 0 0 -3.9703 -1.9736 -1.6018 O 0 0 2.9055 3.1728 2.3258 O 0 0 -0.2097 1.3723 2.3643 O 0 0 -1.0109 -2.5564 0.7835 H 0 0 4.7997 -0.2293 2.2841 H 0 0 1.8443 -5.6554 2.6250 H 0 0 3.3342 -4.7965 2.9396 H 0 0 1.2311 3.1367 -0.0975 H 0 0 0.3634 3.3320 2.1591 H 0 0 3.5986 1.4024 0.7782 H 0 0 2.1562 1.5249 3.2614 H 0 0 -1.3074 2.6751 -0.0784 H 0 0 -0.9145 0.9412 -0.1280 H 0 0 0.0555 -1.2480 -2.7336 H 0 0 -3.9286 0.4066 -4.6175 H 0 0 -7.3323 -1.1822 -1.5063 H 0 0 -3.7442 -1.8156 -0.6605 H 0 0 2.8886 3.5957 1.4506 H 0 0 -0.1783 1.4344 3.3342 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 16 > 1.65191 > -13.47438 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1859 -3.3883 1.6238 N 0 0 3.2434 -2.9137 0.7768 C 0 0 4.3760 -2.7502 2.8143 C 0 0 2.4240 -1.8580 0.9366 N 0 0 3.5681 -1.6327 3.0785 C 0 0 2.6387 -1.2579 2.1173 C 0 0 3.5121 -0.7897 4.1616 N 0 0 2.5680 0.0779 3.8697 C 0 0 2.0051 -0.1632 2.6413 N 0 0 5.3266 -3.1972 3.7131 N 0 0 -4.8509 -0.3417 -3.3732 P 0 0 -4.1502 1.0457 -3.8032 O 0 0 -3.4915 2.2337 -2.9332 P 0 0 -2.0498 1.6725 -2.4769 O 0 0 -0.7682 1.1658 -3.3186 P 0 0 -0.3112 0.3406 0.1214 C 0 0 2 0 0 0 1.0051 0.6065 0.6422 O 0 0 -1.0135 -0.4758 1.1986 C 0 0 2 0 0 0 0.9238 0.6295 2.0775 C 0 0 1 0 0 0 -0.4679 0.1315 2.4747 C 0 0 1 0 0 0 -0.1885 -0.3473 -1.2300 C 0 0 0.2536 0.6041 -2.1954 O 0 0 -1.2908 -0.1684 -4.0691 O 0 0 -0.1664 2.1936 -4.2326 O 0 0 -3.1332 3.3558 -4.0409 O 0 0 -4.3499 2.7326 -1.8074 O 0 0 -6.1199 0.0917 -2.4714 O 0 0 -5.1900 -1.2536 -4.5162 O 0 0 -3.8346 -0.9871 -2.2947 O 0 0 -1.2795 1.2469 2.8345 O 0 0 -0.6369 -1.8440 1.1177 O 0 0 3.1341 -3.4580 -0.1550 H 0 0 2.2468 0.8934 4.5038 H 0 0 5.8888 -4.0054 3.4839 H 0 0 5.4660 -2.7231 4.5949 H 0 0 -0.7976 1.3179 0.0104 H 0 0 -2.1017 -0.4078 1.1005 H 0 0 1.0958 1.6657 2.3934 H 0 0 -0.4592 -0.5668 3.3183 H 0 0 -1.1455 -0.7778 -1.5378 H 0 0 0.5605 -1.1451 -1.2061 H 0 0 -1.8237 -0.0737 -4.8867 H 0 0 -2.5758 3.1036 -4.8075 H 0 0 -6.9436 0.3793 -2.9193 H 0 0 -3.5871 -0.4619 -1.5039 H 0 0 -0.8916 1.6422 3.6339 H 0 0 -1.0717 -2.3099 1.8521 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 17 > 1.65759 > -13.4687 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4583 -4.0343 0.8115 N 0 0 1.2254 -2.9398 0.0505 C 0 0 1.8142 -3.8594 2.1163 C 0 0 1.2909 -1.6409 0.3998 N 0 0 1.9152 -2.5384 2.5808 C 0 0 1.6460 -1.5095 1.6875 C 0 0 2.2482 -2.0353 3.8148 N 0 0 2.1871 -0.7291 3.6773 C 0 0 1.8284 -0.3582 2.4054 N 0 0 2.0645 -4.9456 2.9343 N 0 0 -3.1920 -1.7096 -1.2344 P 0 0 -3.7514 -0.5277 -2.1780 O 0 0 -3.3184 1.0204 -2.3126 P 0 0 -1.8723 0.9863 -3.0309 O 0 0 -0.8810 2.1917 -3.4488 P 0 0 0.9591 1.9711 -0.0205 C 0 0 2 0 0 0 1.9566 1.1215 0.5662 O 0 0 -0.2902 1.7713 0.8303 C 0 0 2 0 0 0 1.6849 1.0236 1.9754 C 0 0 1 0 0 0 0.2870 1.5981 2.2222 C 0 0 1 0 0 0 0.8072 1.6456 -1.4979 C 0 0 -0.0814 2.5767 -2.0978 O 0 0 0.2184 1.4721 -4.3925 O 0 0 -1.5761 3.3514 -4.1033 O 0 0 -4.2969 1.5784 -3.4731 O 0 0 -3.3721 1.8015 -1.0325 O 0 0 -1.6607 -1.9255 -1.6991 O 0 0 -3.3710 -1.4836 0.2385 O 0 0 -3.9401 -3.0286 -1.7953 O 0 0 0.3996 2.8641 2.8676 O 0 0 -0.9591 0.5755 0.4501 O 0 0 0.9500 -3.1376 -0.9798 H 0 0 2.3887 -0.0055 4.4558 H 0 0 1.9833 -5.8815 2.5612 H 0 0 2.3300 -4.8137 3.9009 H 0 0 1.3074 3.0065 0.0883 H 0 0 -0.9848 2.6114 0.7336 H 0 0 2.4619 1.5970 2.4957 H 0 0 -0.3280 0.9603 2.8654 H 0 0 0.4580 0.6188 -1.6486 H 0 0 1.7793 1.7227 -1.9973 H 0 0 0.6868 0.6755 -4.0645 H 0 0 -4.3148 1.1150 -4.3373 H 0 0 -0.9753 -1.3073 -1.3678 H 0 0 -3.8623 -3.2480 -2.7481 H 0 0 0.9575 3.4411 2.3192 H 0 0 -1.7319 0.4752 1.0315 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 18 > 1.70818 > -13.41811 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6623 -4.1675 1.4634 N 0 0 0.1982 -3.1056 0.7635 C 0 0 1.7436 -3.9929 2.2761 C 0 0 0.6606 -1.8407 0.7445 N 0 0 2.3024 -2.7065 2.3294 C 0 0 1.7207 -1.7096 1.5569 C 0 0 3.3705 -2.2106 3.0372 N 0 0 3.4354 -0.9388 2.7085 C 0 0 2.4592 -0.5863 1.8121 N 0 0 2.2557 -5.0461 3.0110 N 0 0 -3.2184 -1.6565 -1.4298 P 0 0 -4.0535 -0.3767 -1.9487 O 0 0 -3.6586 1.1876 -1.9834 P 0 0 -2.4057 1.2642 -2.9971 O 0 0 -1.4145 2.4846 -3.3604 P 0 0 1.1074 1.7447 -0.4377 C 0 0 2 0 0 0 2.0166 0.6789 -0.1251 O 0 0 0.1851 1.8376 0.7731 C 0 0 2 0 0 0 2.2781 0.7542 1.2864 C 0 0 1 0 0 0 1.1222 1.5286 1.9296 C 0 0 1 0 0 0 0.4316 1.4756 -1.7725 C 0 0 -0.3859 2.5848 -2.1167 O 0 0 -0.5308 1.9029 -4.5840 O 0 0 -2.1230 3.7698 -3.6801 O 0 0 -4.8645 1.8630 -2.8220 O 0 0 -3.4188 1.8027 -0.6359 O 0 0 -4.2411 -2.8988 -1.5695 O 0 0 -1.8945 -1.8629 -2.1064 O 0 0 -3.1201 -1.4324 0.1682 O 0 0 1.6186 2.7377 2.4973 O 0 0 -0.8193 0.8334 0.7046 O 0 0 -0.6625 -3.3037 0.1344 H 0 0 4.1599 -0.2296 3.0853 H 0 0 1.8237 -5.9577 2.9466 H 0 0 3.0591 -4.9148 3.6108 H 0 0 1.6963 2.6691 -0.5107 H 0 0 -0.3018 2.8157 0.8375 H 0 0 3.2337 1.2791 1.4099 H 0 0 0.6344 0.9707 2.7356 H 0 0 -0.1607 0.5551 -1.7452 H 0 0 1.1941 1.3410 -2.5475 H 0 0 -0.0801 1.0381 -4.4821 H 0 0 -5.0776 1.5104 -3.7121 H 0 0 -4.3736 -3.3051 -2.4523 H 0 0 -3.9462 -1.2978 0.6794 H 0 0 2.0416 3.2557 1.7916 H 0 0 -1.3667 0.9135 1.5044 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 19 > 1.70863 > -13.41766 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1264 -3.3936 1.3019 N 0 0 -0.3183 -2.1993 0.8476 C 0 0 1.3584 -3.4539 1.8841 C 0 0 0.2989 -1.0039 0.8815 N 0 0 2.0849 -2.2559 1.9723 C 0 0 1.5042 -1.1025 1.4626 C 0 0 3.3268 -1.9840 2.4929 N 0 0 3.4995 -0.6937 2.3059 C 0 0 2.4238 -0.1123 1.6835 N 0 0 1.8573 -4.6507 2.3630 N 0 0 -4.3092 -0.9742 -1.1633 P 0 0 -3.9811 -0.6660 -2.7117 O 0 0 -2.5888 -0.5273 -3.5145 P 0 0 -1.8250 0.6972 -2.7944 O 0 0 -0.3344 1.2870 -2.9801 P 0 0 0.6293 2.5273 0.3462 C 0 0 2 0 0 0 1.5782 1.4632 0.1497 O 0 0 0.3421 2.5454 1.8433 C 0 0 2 0 0 0 2.3395 1.3018 1.3564 C 0 0 1 0 0 0 1.6759 2.1470 2.4450 C 0 0 1 0 0 0 -0.5823 2.2835 -0.5409 C 0 0 -0.2076 2.4848 -1.9011 O 0 0 0.6219 0.1177 -2.4019 O 0 0 -0.0075 1.6980 -4.3871 O 0 0 -1.7432 -1.8278 -3.0601 O 0 0 -2.7404 -0.3749 -5.0001 O 0 0 -4.1055 -2.5681 -0.9998 O 0 0 -3.5496 -0.1414 -0.1723 O 0 0 -5.9145 -0.7997 -1.0764 O 0 0 2.4654 3.3085 2.6908 O 0 0 -0.6396 1.5725 2.1776 O 0 0 -1.3039 -2.2077 0.3967 H 0 0 4.3739 -0.1283 2.5984 H 0 0 1.3033 -5.4922 2.2809 H 0 0 2.7712 -4.6930 2.7933 H 0 0 1.1394 3.4505 0.0437 H 0 0 -0.0186 3.5267 2.1671 H 0 0 3.3612 1.6386 1.1427 H 0 0 1.5782 1.6148 3.3967 H 0 0 -1.3788 2.9979 -0.3117 H 0 0 -0.9739 1.2706 -0.4102 H 0 0 0.4743 -0.2176 -1.4923 H 0 0 -1.5720 -1.9730 -2.1058 H 0 0 -3.1988 -2.9277 -0.9012 H 0 0 -6.4806 -1.3199 -1.6854 H 0 0 2.5776 3.7875 1.8523 H 0 0 -0.7530 1.5920 3.1432 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 20 > 1.91081 > -13.21548 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5789 -3.5415 0.1856 N 0 0 0.4383 -2.3272 -0.3940 C 0 0 1.3519 -3.6464 1.3044 C 0 0 0.9692 -1.1496 -0.0167 N 0 0 1.9533 -2.4706 1.7808 C 0 0 1.7197 -1.2912 1.0865 C 0 0 2.7731 -2.2441 2.8596 N 0 0 3.0305 -0.9550 2.8267 C 0 0 2.4144 -0.3300 1.7714 N 0 0 1.5268 -4.8655 1.9321 N 0 0 -3.5989 -2.4654 -0.8044 P 0 0 -2.9547 -0.9993 -0.9865 O 0 0 -3.1496 0.1193 -2.1326 P 0 0 -2.0437 1.2351 -1.7832 O 0 0 -1.5629 2.5810 -2.5279 P 0 0 1.4446 2.3563 -0.1453 C 0 0 2 0 0 0 2.4247 1.3325 0.0936 O 0 0 0.4885 2.3122 1.0439 C 0 0 2 0 0 0 2.5071 1.0986 1.5092 C 0 0 1 0 0 0 1.4032 1.9140 2.1856 C 0 0 1 0 0 0 0.8234 2.1403 -1.5167 C 0 0 -0.2423 3.0561 -1.7218 O 0 0 -0.9960 2.0616 -3.9509 O 0 0 -2.6261 3.6352 -2.6412 O 0 0 -2.5669 -0.5951 -3.4606 O 0 0 -4.5501 0.6413 -2.2679 O 0 0 -5.1698 -2.2003 -0.5386 O 0 0 -3.3071 -3.4283 -1.9181 O 0 0 -3.0517 -2.9411 0.6408 O 0 0 1.9706 3.0765 2.7850 O 0 0 -0.5018 1.3098 0.8597 O 0 0 -0.1861 -2.3010 -1.2806 H 0 0 3.6472 -0.4195 3.5359 H 0 0 1.0742 -5.6890 1.5596 H 0 0 2.0997 -4.9407 2.7616 H 0 0 1.9737 3.3180 -0.1379 H 0 0 -0.0132 3.2742 1.1894 H 0 0 3.5066 1.4141 1.8321 H 0 0 0.8901 1.3592 2.9776 H 0 0 0.4815 1.1062 -1.6293 H 0 0 1.5755 2.3003 -2.2973 H 0 0 -0.3121 1.3590 -3.9674 H 0 0 -1.6591 -0.9656 -3.4394 H 0 0 -5.7523 -1.9987 -1.3016 H 0 0 -3.2104 -2.3664 1.4195 H 0 0 2.4537 3.5715 2.1019 H 0 0 -1.0502 1.2902 1.6625 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 21 > 1.94275 > -13.18354 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7282 -3.2988 0.4528 N 0 0 1.1366 -2.2009 -0.2236 C 0 0 0.3840 -3.1671 1.7655 C 0 0 1.2616 -0.9375 0.2220 N 0 0 0.4800 -1.8845 2.3279 C 0 0 0.9143 -0.8466 1.5144 C 0 0 0.2139 -1.4284 3.5958 N 0 0 0.4778 -0.1409 3.5563 C 0 0 0.9057 0.2630 2.3162 N 0 0 -0.0411 -4.2591 2.4985 N 0 0 -2.7547 -3.2159 -1.5305 P 0 0 -3.2476 -1.7071 -1.8157 O 0 0 -2.5529 -0.2854 -1.5007 P 0 0 -1.2332 -0.2604 -2.4267 O 0 0 -0.2055 0.9250 -2.8034 P 0 0 1.8327 2.7729 0.0174 C 0 0 2 0 0 0 2.1725 1.6728 0.8899 O 0 0 0.6827 3.5200 0.6874 C 0 0 2 0 0 0 1.2408 1.6377 1.9832 C 0 0 1 0 0 0 0.0382 2.4605 1.5533 C 0 0 1 0 0 0 1.5683 2.2302 -1.3864 C 0 0 0.4271 1.3829 -1.3895 O 0 0 0.9996 0.1374 -3.5409 O 0 0 -0.8094 2.0351 -3.6141 O 0 0 -3.5404 0.7767 -2.2151 O 0 0 -2.3072 -0.0235 -0.0439 O 0 0 -4.0173 -4.1429 -1.9257 O 0 0 -1.4692 -3.6003 -2.2029 O 0 0 -2.7153 -3.3118 0.0828 O 0 0 -0.6397 3.0308 2.6597 O 0 0 -0.2299 4.0812 -0.2355 O 0 0 1.3967 -2.3623 -1.2639 H 0 0 0.3754 0.5467 4.3849 H 0 0 -0.0980 -5.1661 2.0559 H 0 0 -0.2975 -4.1597 3.4713 H 0 0 2.7120 3.4256 -0.0345 H 0 0 1.0772 4.3360 1.3054 H 0 0 1.7416 2.0651 2.8610 H 0 0 -0.6917 1.8773 0.9838 H 0 0 2.4250 1.6363 -1.7216 H 0 0 1.4123 3.0520 -2.0930 H 0 0 1.4301 -0.6113 -3.0760 H 0 0 -3.7508 0.6615 -3.1662 H 0 0 -4.1765 -4.3497 -2.8712 H 0 0 -3.5234 -3.0861 0.5907 H 0 0 0.0010 3.5483 3.1765 H 0 0 -0.9702 4.4519 0.2745 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 22 > 2.03571 > -13.09058 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8356 -3.2870 4.2416 N 0 0 3.5814 -2.1945 3.9530 C 0 0 1.6203 -3.4289 3.6371 C 0 0 3.2962 -1.1760 3.1185 N 0 0 1.2258 -2.4174 2.7478 C 0 0 2.0957 -1.3565 2.5461 C 0 0 0.0866 -2.2573 1.9957 N 0 0 0.2586 -1.1228 1.3513 C 0 0 1.4617 -0.5401 1.6462 N 0 0 0.8227 -4.5270 3.8989 N 0 0 -3.8579 -1.3460 -1.9907 P 0 0 -3.4597 -0.6911 -3.4098 O 0 0 -3.5199 0.8368 -3.9246 P 0 0 -2.2156 1.5459 -3.2927 O 0 0 -0.6362 1.2485 -3.4571 P 0 0 0.8633 2.3110 -0.1564 C 0 0 2 0 0 0 1.3982 0.9737 -0.1572 O 0 0 0.5786 2.6375 1.3045 C 0 0 2 0 0 0 1.9910 0.7113 1.1273 C 0 0 1 0 0 0 1.6957 1.9115 2.0278 C 0 0 1 0 0 0 -0.3468 2.3643 -1.0763 C 0 0 0.1020 2.2474 -2.4229 O 0 0 -0.4377 -0.2201 -2.8083 O 0 0 -0.1337 1.3575 -4.8681 O 0 0 -3.1679 0.7175 -5.4982 O 0 0 -4.8136 1.5414 -3.6352 O 0 0 -2.9047 -0.6214 -0.9073 O 0 0 -5.3212 -1.2966 -1.6604 O 0 0 -3.2507 -2.8416 -2.0796 O 0 0 2.8504 2.7432 2.1083 O 0 0 -0.6751 2.0954 1.7015 O 0 0 4.5367 -2.1331 4.4629 H 0 0 -0.4528 -0.6834 0.6662 H 0 0 1.1461 -5.2371 4.5417 H 0 0 -0.0771 -4.6294 3.4493 H 0 0 1.6604 2.9577 -0.5441 H 0 0 0.5627 3.7184 1.4766 H 0 0 3.0651 0.5630 0.9672 H 0 0 1.4312 1.6227 3.0504 H 0 0 -0.8659 3.3230 -0.9826 H 0 0 -1.0503 1.5593 -0.8476 H 0 0 -0.7485 -0.3915 -1.8945 H 0 0 -2.3393 0.2653 -5.7648 H 0 0 -3.1490 0.2724 -0.5859 H 0 0 -2.2974 -2.9526 -2.2807 H 0 0 3.1292 2.9737 1.2060 H 0 0 -0.7911 2.2899 2.6472 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 23 > 2.03816 > -13.08813 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7248 -1.8976 4.4010 N 0 0 4.1174 -2.8014 3.5961 C 0 0 4.1694 -0.6580 4.5308 C 0 0 2.9929 -2.6596 2.8679 N 0 0 2.9912 -0.4069 3.8104 C 0 0 2.4791 -1.4298 3.0258 C 0 0 2.1990 0.7121 3.7208 N 0 0 1.2259 0.3783 2.8996 C 0 0 1.3470 -0.9108 2.4542 N 0 0 4.7525 0.2995 5.3395 N 0 0 -1.9840 -0.8517 -4.4270 P 0 0 -2.8744 0.1700 -3.5547 O 0 0 -3.3552 1.6827 -3.8452 P 0 0 -4.0676 2.1277 -2.4661 O 0 0 -3.5828 2.1328 -0.9265 P 0 0 -1.4186 -0.7871 0.4343 C 0 0 2 0 0 0 -0.8776 -1.1200 1.7212 O 0 0 -0.2201 -0.4789 -0.4591 C 0 0 2 0 0 0 0.4610 -1.6156 1.5421 C 0 0 1 0 0 0 0.8335 -1.4333 0.0691 C 0 0 1 0 0 0 -2.4334 0.3345 0.5872 C 0 0 -2.9638 0.6604 -0.6864 O 0 0 -2.2881 3.1024 -0.9355 O 0 0 -4.6489 2.5362 0.0510 O 0 0 -1.9756 2.5252 -3.8519 O 0 0 -4.2045 1.8581 -5.0696 O 0 0 -2.8981 -1.2104 -5.7095 O 0 0 -0.6044 -0.3640 -4.7606 O 0 0 -2.0116 -2.2142 -3.5568 O 0 0 0.7389 -2.6861 -0.6047 O 0 0 0.2144 0.8616 -0.2678 O 0 0 4.6031 -3.7690 3.5302 H 0 0 0.4158 1.0285 2.5988 H 0 0 5.6018 0.0805 5.8420 H 0 0 4.3388 1.2176 5.4299 H 0 0 -1.9245 -1.6838 0.0532 H 0 0 -0.4602 -0.6199 -1.5173 H 0 0 0.4598 -2.6700 1.8420 H 0 0 1.8561 -1.0676 -0.0687 H 0 0 -1.9823 1.2158 1.0573 H 0 0 -3.2534 0.0160 1.2401 H 0 0 -1.5544 2.9055 -1.5560 H 0 0 -1.4092 2.4989 -4.6523 H 0 0 -2.9488 -0.5681 -6.4490 H 0 0 -2.8783 -2.5973 -3.3041 H 0 0 -0.1534 -3.0452 -0.4648 H 0 0 1.0039 0.9938 -0.8198 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 24 > 2.05189 > -13.0744 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9939 -3.6515 2.6572 N 0 0 1.1531 -2.4864 3.3285 C 0 0 1.0567 -3.6358 1.2944 C 0 0 1.3737 -1.2528 2.8346 N 0 0 1.2859 -2.3955 0.6792 C 0 0 1.4268 -1.2821 1.4940 C 0 0 1.4012 -2.0427 -0.6428 N 0 0 1.6045 -0.7425 -0.6336 C 0 0 1.6201 -0.2306 0.6359 N 0 0 0.8951 -4.7977 0.5634 N 0 0 -2.7870 -2.5861 -0.5424 P 0 0 -3.6536 -1.3363 -1.0820 O 0 0 -3.2902 0.2340 -1.1673 P 0 0 -2.0881 0.3188 -2.2403 O 0 0 -1.2023 1.5735 -2.7371 P 0 0 1.4776 3.1006 -0.2650 C 0 0 2 0 0 0 2.2843 1.9184 -0.0932 O 0 0 0.6753 3.2464 1.0210 C 0 0 2 0 0 0 1.7968 1.1598 1.0295 C 0 0 1 0 0 0 0.5011 1.8174 1.4867 C 0 0 1 0 0 0 0.6788 2.9741 -1.5644 C 0 0 -0.2832 1.9350 -1.4603 O 0 0 -0.1718 0.9012 -3.7863 O 0 0 -2.0012 2.7159 -3.2940 O 0 0 -4.5488 0.8695 -1.9578 O 0 0 -2.9992 0.8778 0.1567 O 0 0 -1.6214 -2.7908 -1.6415 O 0 0 -2.2990 -2.4538 0.8707 O 0 0 -3.7573 -3.8552 -0.7913 O 0 0 0.3403 1.7508 2.8948 O 0 0 -0.5627 3.9011 0.8274 O 0 0 1.0947 -2.5578 4.4092 H 0 0 1.7435 -0.1331 -1.5155 H 0 0 0.7287 -5.6714 1.0438 H 0 0 0.9375 -4.7819 -0.4466 H 0 0 2.1622 3.9493 -0.3757 H 0 0 1.2498 3.8226 1.7567 H 0 0 2.5735 1.1726 1.8033 H 0 0 -0.3858 1.3561 1.0412 H 0 0 1.3532 2.7354 -2.3935 H 0 0 0.1612 3.9122 -1.7889 H 0 0 0.3607 0.1292 -3.4997 H 0 0 -4.7986 0.4954 -2.8294 H 0 0 -0.8419 -2.1961 -1.6222 H 0 0 -4.1102 -4.0114 -1.6930 H 0 0 1.1268 2.1430 3.3106 H 0 0 -1.0488 3.8613 1.6687 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 25 > 2.05846 > -13.06783 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1770 -3.2740 3.9437 N 0 0 3.9256 -2.3814 3.2532 C 0 0 1.8173 -3.1888 3.8656 C 0 0 3.5153 -1.3725 2.4608 N 0 0 1.2861 -2.1675 3.0627 C 0 0 2.1750 -1.3259 2.4108 C 0 0 -0.0102 -1.8111 2.7788 N 0 0 0.0873 -0.7733 1.9748 C 0 0 1.3902 -0.4426 1.7169 N 0 0 1.0115 -4.0760 4.5546 N 0 0 -3.2155 -2.3438 -4.2115 P 0 0 -3.2041 -0.8804 -3.5349 O 0 0 -2.9936 -0.4155 -2.0044 P 0 0 -3.2347 1.1795 -2.0252 O 0 0 -2.3661 2.3940 -2.6390 P 0 0 0.6372 2.3518 -0.1204 C 0 0 2 0 0 0 0.9008 0.9359 -0.1273 O 0 0 0.9741 2.8245 1.2887 C 0 0 2 0 0 0 1.8808 0.6441 0.8845 C 0 0 1 0 0 0 2.1410 1.9335 1.6649 C 0 0 1 0 0 0 -0.8003 2.5914 -0.5554 C 0 0 -0.9128 2.2752 -1.9403 O 0 0 -2.0831 1.9304 -4.1626 O 0 0 -3.0148 3.7430 -2.5203 O 0 0 -4.3088 -0.9816 -1.2535 O 0 0 -1.6944 -0.8485 -1.3901 O 0 0 -1.6988 -2.8807 -4.0686 O 0 0 -4.2610 -3.2807 -3.6808 O 0 0 -3.3504 -2.0293 -5.7918 O 0 0 3.3653 2.5178 1.2269 O 0 0 -0.1149 2.5791 2.1702 O 0 0 4.9997 -2.4958 3.3530 H 0 0 -0.7496 -0.2306 1.5567 H 0 0 1.4335 -4.7953 5.1261 H 0 0 0.0044 -4.0124 4.4913 H 0 0 1.3296 2.7939 -0.8478 H 0 0 1.2048 3.8942 1.3069 H 0 0 2.7787 0.2780 0.3732 H 0 0 2.2279 1.7690 2.7435 H 0 0 -1.0778 3.6406 -0.4141 H 0 0 -1.4952 1.9511 -0.0024 H 0 0 -1.6580 1.0608 -4.3210 H 0 0 -5.1936 -0.7423 -1.6029 H 0 0 -1.4048 -3.2467 -3.2074 H 0 0 -2.6944 -1.4347 -6.2140 H 0 0 3.3275 2.6259 0.2616 H 0 0 0.1665 2.8445 3.0623 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 26 > 2.06085 > -13.06544 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.0964 -3.8776 0.1873 N 0 0 1.5888 -2.7582 -0.3791 C 0 0 2.7159 -3.7751 1.3984 C 0 0 1.6029 -1.4974 0.0918 N 0 0 2.7800 -2.4985 1.9790 C 0 0 2.2159 -1.4372 1.2839 C 0 0 3.3211 -2.0674 3.1660 N 0 0 3.0905 -0.7729 3.1954 C 0 0 2.4255 -0.3402 2.0760 N 0 0 3.2532 -4.8895 2.0154 N 0 0 -4.9087 0.1628 -0.7174 P 0 0 -4.3612 -0.2963 -2.1648 O 0 0 -2.9233 -0.8479 -2.6467 P 0 0 -1.8769 0.2995 -2.2171 O 0 0 -1.5690 1.7559 -2.8390 P 0 0 0.9293 2.0284 0.0483 C 0 0 2 0 0 0 2.1191 1.3261 0.4373 O 0 0 -0.1597 1.5738 1.0168 C 0 0 2 0 0 0 2.0353 1.0410 1.8432 C 0 0 1 0 0 0 0.6124 1.3649 2.3058 C 0 0 1 0 0 0 0.6555 1.7787 -1.4265 C 0 0 -0.5357 2.4487 -1.8072 O 0 0 -0.6777 1.4340 -4.1496 O 0 0 -2.7944 2.5777 -3.1196 O 0 0 -2.6046 -2.0497 -1.6130 O 0 0 -2.8571 -1.2428 -4.0932 O 0 0 -6.3757 0.7702 -1.0155 O 0 0 -4.8858 -0.9172 0.3250 O 0 0 -4.0256 1.4668 -0.3558 O 0 0 0.6241 2.5701 3.0675 O 0 0 -0.7230 0.3378 0.5986 O 0 0 1.1068 -2.8971 -1.3408 H 0 0 3.3770 -0.1022 3.9941 H 0 0 3.1872 -5.7913 1.5636 H 0 0 3.7134 -4.8112 2.9122 H 0 0 1.1182 3.0985 0.2049 H 0 0 -0.9630 2.3136 1.0921 H 0 0 2.7805 1.6699 2.3455 H 0 0 0.1846 0.5841 2.9429 H 0 0 0.5953 0.7058 -1.6391 H 0 0 1.4814 2.1661 -2.0330 H 0 0 0.1290 0.8840 -4.0566 H 0 0 -2.6175 -1.8627 -0.6502 H 0 0 -6.9554 1.0011 -0.2589 H 0 0 -4.0002 2.2129 -0.9920 H 0 0 1.0140 3.2746 2.5228 H 0 0 -1.3827 0.0774 1.2639 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 27 > 2.11656 > -13.00973 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1048 -3.5297 2.0297 N 0 0 -0.0727 -2.5497 1.1133 C 0 0 1.1037 -3.3934 2.9481 C 0 0 0.6193 -1.4049 0.9613 N 0 0 1.8844 -2.2289 2.8773 C 0 0 1.5896 -1.3056 1.8830 C 0 0 2.9419 -1.7986 3.6411 N 0 0 3.2825 -0.6373 3.1264 C 0 0 2.4961 -0.2944 2.0560 N 0 0 1.3277 -4.3693 3.9012 N 0 0 -3.0875 -2.1126 -2.9030 P 0 0 -3.7971 -0.6718 -2.7561 O 0 0 -3.8099 0.4050 -1.5547 P 0 0 -2.3731 1.1326 -1.6237 O 0 0 -1.6286 1.9725 -2.7835 P 0 0 1.5156 1.7502 -0.5646 C 0 0 2 0 0 0 2.3453 0.6824 -0.0837 O 0 0 0.7330 2.2454 0.6484 C 0 0 2 0 0 0 2.6438 0.9372 1.2990 C 0 0 1 0 0 0 1.7287 2.0667 1.7787 C 0 0 1 0 0 0 0.6790 1.2538 -1.7330 C 0 0 -0.1599 2.3015 -2.1936 O 0 0 -1.3613 0.8883 -3.9528 O 0 0 -2.3835 3.1873 -3.2418 O 0 0 -4.8375 1.5391 -2.0764 O 0 0 -4.1536 -0.1650 -0.2092 O 0 0 -3.6683 -2.9912 -1.6776 O 0 0 -3.2432 -2.7549 -4.2506 O 0 0 -1.5518 -1.8473 -2.4741 O 0 0 2.4944 3.2573 1.9472 O 0 0 -0.4024 1.4218 0.8829 O 0 0 -0.8803 -2.7110 0.4080 H 0 0 4.0819 -0.0024 3.4842 H 0 0 0.7440 -5.1942 3.9181 H 0 0 2.0722 -4.2686 4.5777 H 0 0 2.1820 2.5515 -0.9090 H 0 0 0.3913 3.2766 0.5113 H 0 0 3.7025 1.2189 1.3544 H 0 0 1.2532 1.8479 2.7406 H 0 0 0.0946 0.3731 -1.4486 H 0 0 1.3296 0.9398 -2.5562 H 0 0 -0.8888 0.0560 -3.7388 H 0 0 -4.6750 1.9604 -2.9473 H 0 0 -4.5562 -3.3986 -1.7656 H 0 0 -1.3683 -1.4532 -1.5950 H 0 0 2.9180 3.4732 1.0992 H 0 0 -0.8403 1.7522 1.6858 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 28 > 2.20747 > -12.91882 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3961 -3.0406 4.4311 N 0 0 3.0163 -1.8013 4.8227 C 0 0 3.2777 -3.3773 3.1141 C 0 0 2.5139 -0.7995 4.0760 N 0 0 2.7636 -2.3998 2.2481 C 0 0 2.4158 -1.1716 2.7902 C 0 0 2.5189 -2.4165 0.8962 N 0 0 2.0283 -1.2263 0.6217 C 0 0 1.9471 -0.4337 1.7349 N 0 0 3.6507 -4.6312 2.6675 N 0 0 -4.6764 -0.6265 -1.9874 P 0 0 -3.9331 -0.6250 -3.4185 O 0 0 -2.3742 -0.7018 -3.8258 P 0 0 -1.6696 0.4629 -2.9619 O 0 0 -1.6829 2.0681 -3.1248 P 0 0 0.3692 2.1348 0.1303 C 0 0 2 0 0 0 1.6239 1.5759 0.5491 O 0 0 -0.7122 1.3216 0.8371 C 0 0 2 0 0 0 1.4374 0.9260 1.8196 C 0 0 1 0 0 0 -0.0528 0.9885 2.1607 C 0 0 1 0 0 0 0.3002 2.1472 -1.3889 C 0 0 -0.9663 2.6409 -1.7948 O 0 0 -0.6152 2.3429 -4.3081 O 0 0 -3.0437 2.6491 -3.3816 O 0 0 -1.8493 -2.0570 -3.1182 O 0 0 -2.1073 -0.6316 -5.3012 O 0 0 -4.5629 -2.1451 -1.4489 O 0 0 -4.1935 0.4132 -1.0181 O 0 0 -6.2412 -0.4888 -2.3708 O 0 0 -0.2837 2.0346 3.1009 O 0 0 -0.9800 0.1198 0.1251 O 0 0 3.1332 -1.5893 5.8801 H 0 0 1.7170 -0.8940 -0.3592 H 0 0 4.0179 -5.3072 3.3235 H 0 0 3.5587 -4.8786 1.6915 H 0 0 0.3355 3.1675 0.5006 H 0 0 -1.6440 1.8880 0.9319 H 0 0 2.0560 1.4572 2.5521 H 0 0 -0.4272 0.0620 2.6078 H 0 0 0.4890 1.1486 -1.7978 H 0 0 1.0789 2.8011 -1.7963 H 0 0 0.2928 1.9814 -4.2258 H 0 0 -1.9449 -2.1543 -2.1473 H 0 0 -3.7434 -2.4299 -0.9921 H 0 0 -6.6364 -1.1398 -2.9889 H 0 0 0.0876 2.8588 2.7439 H 0 0 -1.6453 -0.3765 0.6317 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 29 > 2.24082 > -12.88547 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7148 -2.3011 5.2095 N 0 0 4.1616 -1.1645 4.6250 C 0 0 2.6063 -2.9104 4.6976 C 0 0 3.6560 -0.5098 3.5619 N 0 0 2.0009 -2.3058 3.5852 C 0 0 2.5702 -1.1422 3.0894 C 0 0 0.8942 -2.6530 2.8488 N 0 0 0.7896 -1.7198 1.9264 C 0 0 1.7833 -0.7833 2.0263 N 0 0 2.1126 -4.0714 5.2619 N 0 0 -4.3434 -1.6866 -2.3137 P 0 0 -3.2989 -0.5887 -2.8619 O 0 0 -3.1504 0.1548 -4.2847 P 0 0 -1.8354 1.0776 -4.1294 O 0 0 -1.5411 2.3486 -3.1769 P 0 0 0.5458 1.2077 -0.4623 C 0 0 2 0 0 0 1.4312 0.1319 -0.1147 O 0 0 0.0789 1.8129 0.8582 C 0 0 2 0 0 0 1.9802 0.3904 1.1903 C 0 0 1 0 0 0 1.2996 1.6449 1.7415 C 0 0 1 0 0 0 -0.5498 0.6855 -1.3792 C 0 0 -1.4615 1.7296 -1.6846 O 0 0 -0.0106 2.7392 -3.5253 O 0 0 -2.5158 3.4810 -3.3202 O 0 0 -2.6629 -1.0206 -5.2817 O 0 0 -4.3766 0.8897 -4.7420 O 0 0 -4.3142 -2.8803 -3.4017 O 0 0 -4.1003 -2.1310 -0.9006 O 0 0 -5.7893 -1.0019 -2.5486 O 0 0 2.1700 2.7639 1.5923 O 0 0 -1.0031 1.0628 1.3959 O 0 0 5.0450 -0.7238 5.0742 H 0 0 0.0175 -1.6775 1.1704 H 0 0 2.5790 -4.4745 6.0632 H 0 0 1.2906 -4.5215 4.8828 H 0 0 1.1430 1.9535 -1.0022 H 0 0 -0.2423 2.8518 0.7329 H 0 0 3.0617 0.5217 1.0690 H 0 0 1.0546 1.5642 2.8054 H 0 0 -1.1037 -0.1334 -0.9076 H 0 0 -0.1105 0.2657 -2.2913 H 0 0 0.1705 3.2658 -4.3328 H 0 0 -1.8630 -1.5377 -5.0477 H 0 0 -3.5831 -3.5333 -3.3683 H 0 0 -6.0268 -0.6931 -3.4488 H 0 0 2.4364 2.8261 0.6596 H 0 0 -1.2315 1.4558 2.2556 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 30 > 2.24369 > -12.8826 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9774 -2.9009 4.7186 N 0 0 3.0359 -1.5563 4.8677 C 0 0 2.4851 -3.4109 3.5527 C 0 0 2.6640 -0.5961 3.9995 N 0 0 2.0698 -2.4912 2.5779 C 0 0 2.1881 -1.1402 2.8685 C 0 0 1.5382 -2.6703 1.3239 N 0 0 1.3342 -1.4550 0.8620 C 0 0 1.7090 -0.4924 1.7600 N 0 0 2.4041 -4.7765 3.3548 N 0 0 -2.5951 -2.5050 -2.2787 P 0 0 -3.7377 -1.4807 -2.7691 O 0 0 -3.6844 -0.0815 -3.5681 P 0 0 -2.6893 0.8530 -2.7057 O 0 0 -2.1473 2.3502 -2.9778 P 0 0 0.4595 2.1030 -0.0704 C 0 0 2 0 0 0 1.5968 1.2695 0.2000 O 0 0 -0.5485 1.8163 1.0387 C 0 0 2 0 0 0 1.6140 0.9507 1.6035 C 0 0 1 0 0 0 0.3492 1.5423 2.2291 C 0 0 1 0 0 0 -0.0304 1.8516 -1.4882 C 0 0 -1.1511 2.6809 -1.7494 O 0 0 -1.1755 2.1844 -4.2601 O 0 0 -3.2372 3.3662 -3.1667 O 0 0 -2.8326 -0.4200 -4.8995 O 0 0 -5.0295 0.5293 -3.8357 O 0 0 -2.0718 -3.2360 -3.6205 O 0 0 -1.5110 -1.8937 -1.4406 O 0 0 -3.4265 -3.6704 -1.5265 O 0 0 0.6710 2.7624 2.8921 O 0 0 -1.3051 0.6506 0.7360 O 0 0 3.4358 -1.2080 5.8139 H 0 0 0.9196 -1.2212 -0.1085 H 0 0 2.7154 -5.4065 4.0817 H 0 0 2.0361 -5.1509 2.4907 H 0 0 0.7956 3.1444 0.0156 H 0 0 -1.2378 2.6544 1.1823 H 0 0 2.5300 1.3797 2.0261 H 0 0 -0.1094 0.8811 2.9713 H 0 0 -0.2839 0.7970 -1.6393 H 0 0 0.7639 2.0906 -2.2039 H 0 0 -0.4581 1.5164 -4.2339 H 0 0 -1.9275 -0.7844 -4.8051 H 0 0 -1.3996 -2.7893 -4.1771 H 0 0 -4.1443 -4.1287 -2.0132 H 0 0 1.1245 3.3468 2.2614 H 0 0 -1.8956 0.4822 1.4900 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 31 > 2.25306 > -12.87323 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4395 -3.9936 1.1885 N 0 0 1.5193 -3.3499 0.6859 C 0 0 -0.5466 -3.2571 1.7771 C 0 0 1.7825 -2.0292 0.6746 N 0 0 -0.3657 -1.8664 1.8218 C 0 0 0.7910 -1.3436 1.2651 C 0 0 -1.1485 -0.8619 2.3325 N 0 0 -0.4821 0.2484 2.0939 C 0 0 0.6977 0.0148 1.4426 N 0 0 -1.6709 -3.8677 2.3000 N 0 0 -1.0344 -3.4177 -2.3447 P 0 0 -0.9759 -1.8824 -1.8552 O 0 0 -2.1334 -0.7970 -1.5647 P 0 0 -1.3355 0.5664 -1.2425 O 0 0 -1.8479 2.0785 -1.0082 P 0 0 1.8467 2.3899 -0.8700 C 0 0 2 0 0 0 1.6319 1.0316 -0.4364 O 0 0 2.2361 3.1780 0.3767 C 0 0 2 0 0 0 1.6910 0.9739 1.0005 C 0 0 1 0 0 0 1.5583 2.4101 1.4926 C 0 0 1 0 0 0 0.6036 2.8587 -1.6278 C 0 0 -0.5139 2.9540 -0.7540 O 0 0 -2.3621 2.5471 -2.4685 O 0 0 -2.8813 2.2159 0.0729 O 0 0 -2.7746 -0.5234 -3.0233 O 0 0 -3.1262 -1.2029 -0.5150 O 0 0 -1.9160 -3.3973 -3.6983 O 0 0 0.3037 -4.0820 -2.4916 O 0 0 -2.0118 -4.1347 -1.2752 O 0 0 2.2085 2.6055 2.7367 O 0 0 1.8245 4.5294 0.3282 O 0 0 2.2708 -3.9846 0.2290 H 0 0 -0.8235 1.2349 2.3726 H 0 0 -1.7650 -4.8726 2.2450 H 0 0 -2.4016 -3.3194 2.7330 H 0 0 2.6856 2.3780 -1.5754 H 0 0 3.3255 3.1629 0.5056 H 0 0 2.6680 0.5603 1.2829 H 0 0 0.5250 2.7483 1.6053 H 0 0 0.3824 2.1610 -2.4423 H 0 0 0.7705 3.8474 -2.0663 H 0 0 -1.7579 2.4753 -3.2374 H 0 0 -2.1832 -0.2507 -3.7566 H 0 0 -1.4874 -3.1316 -4.5395 H 0 0 -2.9090 -3.7657 -1.1306 H 0 0 3.1378 2.3361 2.6420 H 0 0 2.0224 4.9260 1.1938 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 32 > 2.26906 > -12.85723 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6637 -1.7485 5.8877 N 0 0 4.3826 -1.2275 4.8650 C 0 0 2.3072 -1.8278 5.7616 C 0 0 3.9445 -0.7513 3.6837 N 0 0 1.7480 -1.3563 4.5630 C 0 0 2.6085 -0.8490 3.6006 C 0 0 0.4462 -1.2912 4.1274 N 0 0 0.5126 -0.7549 2.9271 C 0 0 1.8010 -0.4724 2.5598 N 0 0 1.5312 -2.3514 6.7788 N 0 0 -3.6340 0.3869 -6.1944 P 0 0 -4.2680 -0.3064 -4.8841 O 0 0 -4.2766 0.1192 -3.3284 P 0 0 -2.7249 0.1465 -2.8895 O 0 0 -1.6621 -1.0488 -2.6673 P 0 0 0.9639 0.8761 -0.4871 C 0 0 2 0 0 0 1.3670 -0.2889 0.2574 O 0 0 1.0748 2.0425 0.4874 C 0 0 2 0 0 0 2.2524 0.1229 1.3128 C 0 0 1 0 0 0 2.2679 1.6522 1.3378 C 0 0 1 0 0 0 -0.4263 0.6389 -1.0577 C 0 0 -0.3291 -0.3400 -2.0887 O 0 0 -2.2647 -1.8696 -1.4101 O 0 0 -1.4251 -1.8988 -3.8826 O 0 0 -4.6843 1.6835 -3.3574 O 0 0 -5.1548 -0.7299 -2.4556 O 0 0 -3.8541 -0.6928 -7.3758 O 0 0 -4.1615 1.7575 -6.5047 O 0 0 -2.0386 0.3363 -5.9409 O 0 0 3.4721 2.1259 0.7396 O 0 0 -0.0869 2.1216 1.3045 O 0 0 5.4554 -1.1894 5.0199 H 0 0 -0.3364 -0.5533 2.2883 H 0 0 1.9730 -2.6780 7.6275 H 0 0 0.5269 -2.4133 6.6808 H 0 0 1.6926 0.9860 -1.3001 H 0 0 1.1944 2.9934 -0.0413 H 0 0 3.2399 -0.2980 1.0910 H 0 0 2.2276 2.0614 2.3523 H 0 0 -0.8268 1.5583 -1.4955 H 0 0 -1.1094 0.2744 -0.2851 H 0 0 -2.4978 -1.3920 -0.5865 H 0 0 -4.1468 2.3032 -3.8954 H 0 0 -4.7330 -0.7507 -7.8076 H 0 0 -1.6157 -0.5298 -5.7577 H 0 0 3.5383 1.7546 -0.1563 H 0 0 0.0453 2.8557 1.9282 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 33 > 2.28538 > -12.84091 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8504 -3.6048 2.8252 N 0 0 0.4210 -2.8402 1.7953 C 0 0 1.8483 -3.1266 3.6224 C 0 0 0.8472 -1.6206 1.4186 N 0 0 2.3660 -1.8586 3.3112 C 0 0 1.8289 -1.1838 2.2227 C 0 0 3.3554 -1.1130 3.9044 N 0 0 3.4239 -0.0105 3.1910 C 0 0 2.5181 -0.0023 2.1596 N 0 0 2.3218 -3.8696 4.6880 N 0 0 -4.9176 0.6913 -1.9227 P 0 0 -4.3829 0.3892 -3.4154 O 0 0 -2.8898 0.4617 -4.0244 P 0 0 -2.0623 -0.6541 -3.2045 O 0 0 -0.4861 -0.9971 -3.1823 P 0 0 0.6972 1.4570 -0.3736 C 0 0 2 0 0 0 1.7950 0.5994 -0.0074 O 0 0 0.2204 2.0926 0.9274 C 0 0 2 0 0 0 2.3826 1.0918 1.2085 C 0 0 1 0 0 0 1.5060 2.2379 1.7175 C 0 0 1 0 0 0 -0.3495 0.6354 -1.1125 C 0 0 0.2057 0.2072 -2.3529 O 0 0 -0.3913 -2.2809 -2.2031 O 0 0 0.1098 -1.2306 -4.5410 O 0 0 -3.0487 -0.1887 -5.4954 O 0 0 -2.2808 1.8335 -4.0128 O 0 0 -6.5274 0.6511 -2.0428 O 0 0 -4.3495 -0.1992 -0.8565 O 0 0 -4.6009 2.2630 -1.7107 O 0 0 2.1273 3.4842 1.4118 O 0 0 -0.6622 1.2181 1.6199 O 0 0 -0.3718 -3.2691 1.1927 H 0 0 4.1019 0.8133 3.3696 H 0 0 1.9248 -4.7799 4.8778 H 0 0 3.0639 -3.5132 5.2757 H 0 0 1.1181 2.2184 -1.0431 H 0 0 -0.3000 3.0373 0.7411 H 0 0 3.4001 1.4259 0.9694 H 0 0 1.3518 2.2090 2.8012 H 0 0 -1.2373 1.2403 -1.3212 H 0 0 -0.6429 -0.2428 -0.5326 H 0 0 -0.8023 -2.2477 -1.3136 H 0 0 -3.4444 -1.0819 -5.5785 H 0 0 -6.9810 -0.2183 -2.0631 H 0 0 -4.9413 2.9065 -2.3675 H 0 0 2.3049 3.5145 0.4565 H 0 0 -0.9135 1.6575 2.4500 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 34 > 2.28672 > -12.83957 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6106 -3.8644 3.1539 N 0 0 1.8008 -2.6854 3.7922 C 0 0 1.3554 -3.8499 1.8135 C 0 0 1.7748 -1.4383 3.2839 N 0 0 1.3081 -2.5960 1.1853 C 0 0 1.5198 -1.4701 1.9666 C 0 0 1.0806 -2.2395 -0.1212 N 0 0 1.1513 -0.9251 -0.1351 C 0 0 1.4042 -0.4079 1.1069 N 0 0 1.1534 -5.0267 1.1173 N 0 0 -2.9855 -1.6331 -0.5517 P 0 0 -2.1336 -0.7540 -1.6053 O 0 0 -2.4942 -0.3082 -3.1157 P 0 0 -1.1997 0.4988 -3.6407 O 0 0 -0.6703 1.9882 -3.3140 P 0 0 0.6798 2.8153 0.2964 C 0 0 2 0 0 0 1.6835 1.7846 0.2843 O 0 0 -0.4018 2.3506 1.2686 C 0 0 2 0 0 0 1.5628 0.9912 1.4776 C 0 0 1 0 0 0 0.3898 1.5518 2.2841 C 0 0 1 0 0 0 0.2489 3.1126 -1.1348 C 0 0 -0.2766 1.9441 -1.7496 O 0 0 0.7576 2.0435 -4.0719 O 0 0 -1.6223 3.0828 -3.7007 O 0 0 -2.4251 -1.6969 -3.9413 O 0 0 -3.7924 0.4319 -3.2582 O 0 0 -4.2055 -0.6736 -0.1038 O 0 0 -3.4078 -2.9840 -1.0515 O 0 0 -2.0501 -1.6834 0.7648 O 0 0 0.8860 2.4149 3.3049 O 0 0 -1.3494 1.4996 0.6421 O 0 0 2.0003 -2.7568 4.8560 H 0 0 1.0255 -0.3115 -1.0156 H 0 0 1.1942 -5.9104 1.6063 H 0 0 0.9631 -5.0126 0.1244 H 0 0 1.1660 3.7100 0.7055 H 0 0 -0.9357 3.2059 1.6955 H 0 0 2.5136 1.0634 2.0188 H 0 0 -0.2043 0.7756 2.7763 H 0 0 1.1142 3.4430 -1.7191 H 0 0 -0.5124 3.8988 -1.1515 H 0 0 1.4223 1.3487 -3.8785 H 0 0 -1.6066 -2.2353 -3.8935 H 0 0 -4.9808 -0.5848 -0.6981 H 0 0 -1.7351 -0.8429 1.1586 H 0 0 1.4587 3.0834 2.8927 H 0 0 -2.0286 1.2861 1.3045 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 35 > 2.31489 > -12.8114 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5496 -0.2709 5.5836 N 0 0 0.9573 0.3488 4.5364 C 0 0 2.1293 -1.4889 5.3808 C 0 0 0.8471 -0.0723 3.2628 N 0 0 2.0674 -2.0188 4.0820 C 0 0 1.4277 -1.2712 3.1022 C 0 0 2.5424 -3.1972 3.5597 N 0 0 2.2016 -3.1687 2.2900 C 0 0 1.5239 -2.0214 1.9612 N 0 0 2.7479 -2.1610 6.4187 N 0 0 -3.7175 -0.8714 -4.2935 P 0 0 -3.6332 0.7353 -4.4018 O 0 0 -2.4798 1.7805 -3.9762 P 0 0 -2.1842 1.4567 -2.4247 O 0 0 -3.0618 1.7255 -1.0967 P 0 0 0.0118 0.1812 -0.2453 C 0 0 2 0 0 0 -0.1289 -0.8904 0.7066 O 0 0 1.5119 0.4166 -0.3628 C 0 0 2 0 0 0 1.0431 -1.7192 0.6225 C 0 0 1 0 0 0 2.0705 -0.9869 -0.2438 C 0 0 1 0 0 0 -0.7963 1.3825 0.2233 C 0 0 -2.1843 1.0808 0.1008 O 0 0 -2.9256 3.3206 -0.8638 O 0 0 -4.4763 1.2272 -1.1583 O 0 0 -1.1607 1.2295 -4.7312 O 0 0 -2.8026 3.2178 -4.2642 O 0 0 -2.6490 -1.4220 -5.3728 O 0 0 -3.5172 -1.4129 -2.9072 O 0 0 -5.1457 -1.2531 -4.9448 O 0 0 2.0986 -1.5808 -1.5393 O 0 0 1.9807 1.2129 0.7173 O 0 0 0.5126 1.3137 4.7541 H 0 0 2.4181 -3.9406 1.5639 H 0 0 2.7708 -1.7457 7.3399 H 0 0 3.1757 -3.0640 6.2651 H 0 0 -0.3868 -0.2008 -1.1936 H 0 0 1.7629 0.9199 -1.3020 H 0 0 0.7325 -2.6717 0.1761 H 0 0 3.0865 -1.0157 0.1637 H 0 0 -0.5511 2.2735 -0.3635 H 0 0 -0.6128 1.5993 1.2800 H 0 0 -3.4816 3.9254 -1.3995 H 0 0 -0.8829 0.3007 -4.5821 H 0 0 -2.7246 -1.1309 -6.3063 H 0 0 -5.3485 -0.9498 -5.8552 H 0 0 2.4238 -2.4913 -1.4340 H 0 0 2.9457 1.2903 0.6255 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 36 > 2.3346 > -12.79169 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4901 -3.6858 3.8447 N 0 0 2.1567 -3.5368 2.6754 C 0 0 0.5645 -2.7465 4.1956 C 0 0 2.0424 -2.5557 1.7594 N 0 0 0.3679 -1.6790 3.3057 C 0 0 1.1230 -1.6562 2.1425 C 0 0 -0.4671 -0.5892 3.3595 N 0 0 -0.2235 0.0843 2.2551 C 0 0 0.7306 -0.5213 1.4826 N 0 0 -0.1404 -2.8534 5.3799 N 0 0 -1.1868 -2.1085 -2.8068 P 0 0 -2.1083 -0.7929 -2.6847 O 0 0 -2.6650 0.2440 -3.7878 P 0 0 -3.2730 1.4666 -2.9220 O 0 0 -2.7185 2.1497 -1.5655 P 0 0 0.7887 1.9445 -0.8993 C 0 0 2 0 0 0 0.2353 0.6858 -0.4725 O 0 0 1.9420 2.2302 0.0544 C 0 0 2 0 0 0 1.2569 -0.0626 0.2076 C 0 0 1 0 0 0 2.4814 0.8430 0.3446 C 0 0 1 0 0 0 -0.3121 2.9959 -0.9230 C 0 0 -1.2330 2.6544 -1.9536 O 0 0 -3.5719 3.5182 -1.4562 O 0 0 -2.8091 1.2635 -0.3563 O 0 0 -1.3225 0.8715 -4.4349 O 0 0 -3.6158 -0.3474 -4.7870 O 0 0 -0.9313 -2.5732 -1.2808 O 0 0 -1.7318 -3.1831 -3.7017 O 0 0 0.2528 -1.5314 -3.2638 O 0 0 3.4526 0.4813 -0.6343 O 0 0 1.4604 2.8142 1.2585 O 0 0 2.8796 -4.3127 2.4473 H 0 0 -0.7069 1.0094 1.9723 H 0 0 0.0307 -3.6370 5.9950 H 0 0 -0.8271 -2.1567 5.6355 H 0 0 1.1664 1.7778 -1.9160 H 0 0 2.6731 2.9092 -0.3953 H 0 0 1.4656 -0.9540 -0.3947 H 0 0 2.9628 0.7630 1.3245 H 0 0 0.0999 3.9817 -1.1585 H 0 0 -0.8393 3.0570 0.0347 H 0 0 -3.5818 4.1320 -2.2210 H 0 0 -0.6577 1.2810 -3.8412 H 0 0 -1.6343 -3.0716 -0.8125 H 0 0 0.6728 -0.8272 -2.7259 H 0 0 3.0322 0.5061 -1.5104 H 0 0 2.2226 2.9322 1.8506 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 37 > 2.38 > -12.74629 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1773 -3.6704 3.1145 N 0 0 2.9045 -2.5430 3.2990 C 0 0 1.0807 -3.6171 2.3043 C 0 0 2.7041 -1.3165 2.7794 N 0 0 0.7823 -2.3800 1.7130 C 0 0 1.6193 -1.3089 1.9892 C 0 0 -0.2302 -1.9951 0.8693 N 0 0 -0.0164 -0.7179 0.6373 C 0 0 1.0984 -0.2572 1.2833 N 0 0 0.3060 -4.7402 2.0836 N 0 0 -2.7659 -2.5999 -1.4896 P 0 0 -2.3706 -1.1597 -2.1016 O 0 0 -3.1714 0.2412 -2.1037 P 0 0 -2.3654 1.1846 -3.1313 O 0 0 -0.8896 1.8334 -3.1065 P 0 0 1.0194 2.9422 -0.0254 C 0 0 2 0 0 0 1.5097 1.5932 -0.0984 O 0 0 0.1598 2.9918 1.2341 C 0 0 2 0 0 0 1.6343 1.0914 1.2441 C 0 0 1 0 0 0 0.9108 2.0667 2.1765 C 0 0 1 0 0 0 0.3719 3.3212 -1.3512 C 0 0 -0.7546 2.5042 -1.6423 O 0 0 0.0922 0.5502 -3.0364 O 0 0 -0.6145 2.7578 -4.2579 O 0 0 -4.5312 -0.1010 -2.9091 O 0 0 -3.3944 0.8378 -0.7448 O 0 0 -1.4672 -3.5112 -1.8007 O 0 0 -3.2040 -2.6012 -0.0549 O 0 0 -3.8653 -3.1686 -2.5299 O 0 0 1.8697 2.8056 2.9291 O 0 0 -1.1394 2.4688 1.0020 O 0 0 3.7639 -2.6427 3.9531 H 0 0 -0.6319 -0.0867 0.0124 H 0 0 0.5538 -5.6135 2.5275 H 0 0 -0.5056 -4.6975 1.4824 H 0 0 1.8996 3.5827 0.1170 H 0 0 0.0599 4.0169 1.6048 H 0 0 2.7055 1.0265 1.4673 H 0 0 0.2582 1.5609 2.8952 H 0 0 1.1095 3.2189 -2.1552 H 0 0 0.0342 4.3618 -1.3259 H 0 0 -0.0461 -0.1155 -2.3300 H 0 0 -4.4643 -0.4911 -3.8065 H 0 0 -0.6801 -3.4255 -1.2214 H 0 0 -4.7854 -2.8328 -2.4757 H 0 0 2.4693 3.2543 2.3095 H 0 0 -1.6175 2.4851 1.8486 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 38 > 2.41303 > -12.71326 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2665 -3.4793 0.7322 N 0 0 0.6983 -2.3475 0.2552 C 0 0 2.4101 -3.3765 1.4677 C 0 0 1.1072 -1.0734 0.4026 N 0 0 2.9220 -2.0865 1.6788 C 0 0 2.2334 -1.0132 1.1292 C 0 0 4.0326 -1.6525 2.3609 N 0 0 4.0221 -0.3440 2.2306 C 0 0 2.9535 0.0939 1.4895 N 0 0 3.0286 -4.5031 1.9768 N 0 0 -5.3539 -0.6981 -2.7091 P 0 0 -4.4268 -0.5175 -1.4013 O 0 0 -3.1013 -1.3075 -0.9272 P 0 0 -1.9756 -0.8371 -1.9848 O 0 0 -1.4245 0.6226 -2.3969 P 0 0 1.0338 2.5834 -0.0163 C 0 0 2 0 0 0 2.0834 1.6041 -0.1032 O 0 0 0.4950 2.4661 1.4066 C 0 0 2 0 0 0 2.6865 1.4922 1.1972 C 0 0 1 0 0 0 1.7498 2.1627 2.2066 C 0 0 1 0 0 0 0.0521 2.3924 -1.1653 C 0 0 -0.5472 1.1048 -1.1279 O 0 0 -0.3134 0.2873 -3.5239 O 0 0 -2.4850 1.5882 -2.8412 O 0 0 -2.6803 -0.5498 0.4367 O 0 0 -3.2548 -2.7943 -0.7977 O 0 0 -6.5530 0.3667 -2.5143 O 0 0 -4.6331 -0.5888 -4.0210 O 0 0 -6.0809 -2.1228 -2.4715 O 0 0 2.3407 3.3746 2.6703 O 0 0 -0.4127 1.3823 1.5344 O 0 0 -0.2069 -2.4890 -0.3242 H 0 0 4.7540 0.3343 2.6481 H 0 0 2.6288 -5.4149 1.8016 H 0 0 3.8771 -4.4246 2.5209 H 0 0 1.5131 3.5638 -0.1380 H 0 0 -0.0160 3.3842 1.7134 H 0 0 3.6594 1.9965 1.1463 H 0 0 1.5581 1.5405 3.0869 H 0 0 0.5825 2.4935 -2.1183 H 0 0 -0.7378 3.1488 -1.1197 H 0 0 0.4034 -0.3459 -3.3063 H 0 0 -3.1602 -0.7627 1.2651 H 0 0 -6.3897 1.3094 -2.7306 H 0 0 -6.5808 -2.2660 -1.6400 H 0 0 2.5215 3.9420 1.9019 H 0 0 -0.6856 1.3366 2.4666 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 39 > 2.43125 > -12.69504 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0281 -4.0916 3.0935 N 0 0 1.9240 -3.7150 2.1504 C 0 0 -0.0157 -3.2589 3.3754 C 0 0 1.9453 -2.5898 1.4105 N 0 0 -0.0859 -2.0556 2.6566 C 0 0 0.9034 -1.8019 1.7184 C 0 0 -0.9879 -1.0200 2.6976 N 0 0 -0.5581 -0.1551 1.8033 C 0 0 0.5837 -0.5828 1.1809 N 0 0 -0.9555 -3.5990 4.3300 N 0 0 -0.8365 -2.0775 -2.8966 P 0 0 -2.2641 -1.3402 -3.0182 O 0 0 -2.9758 -0.1904 -2.1399 P 0 0 -1.9811 1.0772 -2.2196 O 0 0 -2.2510 2.6537 -2.0054 P 0 0 1.0064 2.2892 -0.6251 C 0 0 2 0 0 0 0.4387 0.9679 -0.5798 O 0 0 1.9565 2.3671 0.5657 C 0 0 2 0 0 0 1.3312 0.0975 0.1359 C 0 0 1 0 0 0 2.4837 0.9500 0.6644 C 0 0 1 0 0 0 -0.1162 3.3168 -0.6138 C 0 0 -0.7841 3.3209 -1.8729 O 0 0 -2.7420 3.1375 -3.4692 O 0 0 -3.2115 2.9837 -0.8992 O 0 0 -4.2305 0.2496 -3.0604 O 0 0 -3.3464 -0.6030 -0.7452 O 0 0 -0.6831 -2.4467 -1.3324 O 0 0 -0.6500 -3.2386 -3.8295 O 0 0 0.2343 -0.8859 -3.1133 O 0 0 3.6206 0.7911 -0.1808 O 0 0 1.2434 2.6901 1.7537 O 0 0 2.7323 -4.4149 1.9679 H 0 0 -1.0361 0.7867 1.5710 H 0 0 -0.8696 -4.4754 4.8261 H 0 0 -1.7281 -2.9805 4.5367 H 0 0 1.5651 2.3490 -1.5672 H 0 0 2.7321 3.1229 0.4077 H 0 0 1.6730 -0.6716 -0.5661 H 0 0 2.7901 0.6716 1.6778 H 0 0 0.2884 4.3224 -0.4634 H 0 0 -0.8377 3.1110 0.1834 H 0 0 -2.1727 2.9463 -4.2446 H 0 0 -4.0633 0.5343 -3.9840 H 0 0 -1.1447 -3.2382 -0.9827 H 0 0 0.1723 -0.0857 -2.5496 H 0 0 3.3558 0.9879 -1.0951 H 0 0 1.8811 2.6821 2.4878 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 40 > 2.47795 > -12.64834 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4031 -3.6637 2.5762 N 0 0 -0.0294 -2.6413 1.8011 C 0 0 1.6822 -3.6309 3.0502 C 0 0 0.6414 -1.5429 1.4056 N 0 0 2.4671 -2.5224 2.6951 C 0 0 1.8919 -1.5465 1.8919 C 0 0 3.7650 -2.1934 3.0033 N 0 0 3.9760 -1.0421 2.4033 C 0 0 2.8728 -0.6088 1.7130 N 0 0 2.1704 -4.6517 3.8450 N 0 0 -3.3710 -1.5452 -3.5351 P 0 0 -4.2134 -0.2170 -3.1759 O 0 0 -4.3902 0.5771 -1.7822 P 0 0 -2.9597 1.2708 -1.5103 O 0 0 -2.1032 2.3581 -2.3405 P 0 0 1.2687 1.6033 -0.4642 C 0 0 2 0 0 0 2.0617 0.4281 -0.2423 O 0 0 0.9091 2.1138 0.9277 C 0 0 2 0 0 0 2.8125 0.6353 0.9659 C 0 0 1 0 0 0 2.1547 1.7870 1.7328 C 0 0 1 0 0 0 0.0957 1.2700 -1.3731 C 0 0 -0.6741 2.4427 -1.5896 O 0 0 -1.7839 1.6227 -3.7448 O 0 0 -2.7882 3.6861 -2.4955 O 0 0 -5.3535 1.8153 -2.1729 O 0 0 -4.8970 -0.2651 -0.6475 O 0 0 -3.6956 -1.8295 -5.0918 O 0 0 -1.9078 -1.4786 -3.2071 O 0 0 -4.1668 -2.7248 -2.7672 O 0 0 3.0345 2.9088 1.7490 O 0 0 -0.1977 1.3906 1.4510 O 0 0 -1.0539 -2.7186 1.4532 H 0 0 4.8991 -0.4790 2.4336 H 0 0 1.5735 -5.4346 4.0751 H 0 0 3.1189 -4.6265 4.1948 H 0 0 1.9112 2.3434 -0.9601 H 0 0 0.6537 3.1780 0.9133 H 0 0 3.8400 0.8794 0.6694 H 0 0 1.9364 1.5332 2.7753 H 0 0 -0.5259 0.4762 -0.9453 H 0 0 0.4683 0.8992 -2.3341 H 0 0 -1.3680 0.7348 -3.7387 H 0 0 -5.0898 2.4086 -2.9081 H 0 0 -3.2198 -1.3129 -5.7765 H 0 0 -5.1259 -2.8376 -2.9381 H 0 0 3.2302 3.1584 0.8300 H 0 0 -0.3633 1.7212 2.3503 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 41 > 2.4788 > -12.64749 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2727 -4.0667 2.6105 N 0 0 2.3488 -3.3083 2.2947 C 0 0 0.0276 -3.5274 2.4694 C 0 0 2.3819 -2.0407 1.8405 N 0 0 -0.0482 -2.2063 2.0019 C 0 0 1.1396 -1.5478 1.7180 C 0 0 -1.1243 -1.3910 1.7502 N 0 0 -0.6036 -0.2626 1.3186 C 0 0 0.7647 -0.3039 1.2819 N 0 0 -1.1021 -4.2630 2.7751 N 0 0 -0.8631 -2.5258 -2.2358 P 0 0 -2.0105 -1.6057 -2.8959 O 0 0 -2.9413 -0.4431 -2.2770 P 0 0 -1.9147 0.7109 -1.8110 O 0 0 -2.1796 2.2232 -1.3091 P 0 0 1.6310 2.2905 -0.9395 C 0 0 2 0 0 0 1.4684 0.8983 -0.5936 O 0 0 1.9749 3.0247 0.3561 C 0 0 2 0 0 0 1.6530 0.7441 0.8220 C 0 0 1 0 0 0 1.4192 2.1165 1.4345 C 0 0 1 0 0 0 0.3826 2.7467 -1.6915 C 0 0 -0.7407 2.7718 -0.8214 O 0 0 -2.4854 3.0386 -2.6720 O 0 0 -3.2583 2.3438 -0.2711 O 0 0 -3.6609 0.1890 -3.5795 O 0 0 -3.8887 -0.9042 -1.2080 O 0 0 -0.5939 -3.6892 -3.3240 O 0 0 0.3701 -1.7890 -1.8033 O 0 0 -1.6259 -3.3045 -1.0422 O 0 0 2.1103 2.2726 2.6620 O 0 0 1.4279 4.3271 0.4203 O 0 0 3.3130 -3.7874 2.4258 H 0 0 -1.1694 0.6080 1.0215 H 0 0 -1.0054 -5.2125 3.1080 H 0 0 -2.0236 -3.8611 2.6687 H 0 0 2.4810 2.3506 -1.6293 H 0 0 3.0637 3.1172 0.4532 H 0 0 2.6838 0.4102 0.9910 H 0 0 0.3634 2.3379 1.6206 H 0 0 0.1882 2.0670 -2.5278 H 0 0 0.5207 3.7554 -2.0928 H 0 0 -1.8410 2.9997 -3.4102 H 0 0 -3.1031 0.5115 -4.3189 H 0 0 -0.0232 -3.4921 -4.0970 H 0 0 -2.4337 -3.8194 -1.2525 H 0 0 3.0525 2.0888 2.5084 H 0 0 1.6187 4.6807 1.3058 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 42 > 2.48512 > -12.64117 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0180 -3.4299 3.8856 N 0 0 3.5601 -2.1940 3.7756 C 0 0 1.8566 -3.6980 3.2212 C 0 0 3.1083 -1.1353 3.0762 N 0 0 1.3007 -2.6579 2.4602 C 0 0 1.9682 -1.4421 2.4380 C 0 0 0.1633 -2.5972 1.6917 N 0 0 0.1373 -1.3709 1.2146 C 0 0 1.2116 -0.6324 1.6325 N 0 0 1.2643 -4.9441 3.3051 N 0 0 -2.6092 -2.2614 -2.2552 P 0 0 -3.4101 -1.2097 -3.1836 O 0 0 -3.4883 0.4020 -3.1474 P 0 0 -2.0175 0.8904 -3.5944 O 0 0 -1.3033 2.3355 -3.5387 P 0 0 0.1949 2.2526 0.0849 C 0 0 2 0 0 0 0.9831 1.0494 0.0048 O 0 0 -0.2732 2.3409 1.5325 C 0 0 2 0 0 0 1.5093 0.7537 1.3101 C 0 0 1 0 0 0 0.8969 1.7506 2.2947 C 0 0 1 0 0 0 -0.9167 2.1835 -0.9507 C 0 0 -0.3344 2.2848 -2.2458 O 0 0 -0.2578 2.2727 -4.7717 O 0 0 -2.2409 3.5069 -3.5905 O 0 0 -4.4061 0.7620 -4.4290 O 0 0 -3.9851 0.9746 -1.8521 O 0 0 -3.0803 -1.8885 -0.7551 O 0 0 -2.7835 -3.7015 -2.6378 O 0 0 -1.0821 -1.7324 -2.3084 O 0 0 1.8485 2.7685 2.5954 O 0 0 -1.4277 1.5347 1.7337 O 0 0 4.4820 -2.0375 4.3254 H 0 0 -0.6314 -0.9713 0.5682 H 0 0 1.6950 -5.6661 3.8667 H 0 0 0.4038 -5.1396 2.8115 H 0 0 0.8771 3.0796 -0.1483 H 0 0 -0.5143 3.3714 1.8114 H 0 0 2.6000 0.8449 1.2499 H 0 0 0.6057 1.2880 3.2432 H 0 0 -1.6264 3.0056 -0.8172 H 0 0 -1.4427 1.2262 -0.8930 H 0 0 0.3868 1.5342 -4.8067 H 0 0 -4.1450 0.4169 -5.3091 H 0 0 -3.9559 -2.2001 -0.4418 H 0 0 -0.3789 -2.2742 -1.8913 H 0 0 2.1501 3.1655 1.7610 H 0 0 -1.6597 1.5879 2.6766 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 43 > 2.51066 > -12.61563 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8415 -3.2325 -0.7833 N 0 0 1.0755 -1.9882 -1.2595 C 0 0 0.8156 -3.4209 0.5669 C 0 0 1.2966 -0.8518 -0.5730 N 0 0 1.0406 -2.2959 1.3755 C 0 0 1.2714 -1.0779 0.7497 C 0 0 1.0839 -2.1561 2.7411 N 0 0 1.3470 -0.8840 2.9444 C 0 0 1.4729 -0.1861 1.7693 N 0 0 0.5777 -4.6728 1.1024 N 0 0 -2.9968 -2.9017 -1.7988 P 0 0 -2.5606 -1.3489 -1.8321 O 0 0 -2.8473 -0.1466 -0.7948 P 0 0 -2.5950 1.2025 -1.6380 O 0 0 -1.2836 1.8694 -2.2962 P 0 0 1.7923 2.8311 -0.0160 C 0 0 2 0 0 0 2.3179 1.5547 0.4029 O 0 0 1.0158 3.3865 1.1745 C 0 0 2 0 0 0 1.7927 1.2299 1.6999 C 0 0 1 0 0 0 0.5945 2.1386 1.9216 C 0 0 1 0 0 0 1.0136 2.6446 -1.3186 C 0 0 -0.2156 1.9674 -1.0868 O 0 0 -0.6946 0.7000 -3.2446 O 0 0 -1.5575 3.1617 -3.0111 O 0 0 -4.4553 -0.1730 -0.6227 O 0 0 -2.0896 -0.2391 0.4969 O 0 0 -2.4100 -3.4744 -0.4080 O 0 0 -4.4631 -3.1505 -2.0016 O 0 0 -2.0497 -3.5873 -2.9152 O 0 0 0.3734 2.4041 3.2963 O 0 0 -0.0877 4.1854 0.7971 O 0 0 1.0862 -1.8966 -2.3401 H 0 0 1.4598 -0.4129 3.9116 H 0 0 0.4189 -5.4581 0.4860 H 0 0 0.5586 -4.8105 2.1038 H 0 0 2.6540 3.4740 -0.2299 H 0 0 1.6768 4.0024 1.7969 H 0 0 2.5877 1.4093 2.4347 H 0 0 -0.3326 1.7236 1.5133 H 0 0 1.5977 2.0524 -2.0307 H 0 0 0.7997 3.6220 -1.7632 H 0 0 -0.5309 -0.1852 -2.8569 H 0 0 -5.0177 -0.1208 -1.4246 H 0 0 -2.8932 -3.2864 0.4246 H 0 0 -1.0774 -3.4838 -2.8403 H 0 0 1.1928 2.7674 3.6730 H 0 0 -0.5769 4.4088 1.6073 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 44 > 2.59424 > -12.53205 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8496 -3.7345 1.6775 N 0 0 -0.1205 -3.5234 0.5566 C 0 0 -0.8606 -2.7703 2.6429 C 0 0 0.6318 -2.4550 0.2303 N 0 0 -0.1042 -1.6136 2.4001 C 0 0 0.5951 -1.5337 1.2060 C 0 0 0.0918 -0.4795 3.1474 N 0 0 0.8880 0.2772 2.4213 C 0 0 1.2251 -0.3136 1.2352 N 0 0 -1.5920 -2.9375 3.8036 N 0 0 -1.2769 -1.8640 -3.2348 P 0 0 -1.9415 -1.8617 -1.7671 O 0 0 -2.7986 -0.7618 -0.9585 P 0 0 -1.8428 0.5358 -0.8687 O 0 0 -2.1532 2.0408 -0.3729 P 0 0 1.4242 2.0518 -1.1878 C 0 0 2 0 0 0 1.1128 0.6945 -0.8393 O 0 0 2.2751 2.6089 -0.0473 C 0 0 2 0 0 0 2.0318 0.2228 0.1553 C 0 0 1 0 0 0 2.9892 1.3743 0.4739 C 0 0 1 0 0 0 0.1246 2.7765 -1.5259 C 0 0 -0.7392 2.8191 -0.3979 O 0 0 -2.9909 2.6868 -1.5965 O 0 0 -2.8598 2.1124 0.9506 O 0 0 -3.9465 -0.3224 -2.0090 O 0 0 -3.3230 -1.2373 0.3653 O 0 0 -0.4411 -3.2445 -3.3033 O 0 0 -2.2413 -1.6674 -4.3680 O 0 0 -0.1219 -0.7376 -3.1481 O 0 0 4.2056 1.1863 -0.2521 O 0 0 1.4809 3.1739 0.9827 O 0 0 -0.1499 -4.3210 -0.1779 H 0 0 1.2399 1.2542 2.7189 H 0 0 -2.1237 -3.7861 3.9414 H 0 0 -1.5988 -2.2210 4.5170 H 0 0 2.0386 1.9978 -2.0955 H 0 0 2.9533 3.3858 -0.4151 H 0 0 2.5818 -0.6246 -0.2714 H 0 0 3.2611 1.4338 1.5310 H 0 0 -0.3791 2.2693 -2.3550 H 0 0 0.3323 3.8066 -1.8308 H 0 0 -2.6158 2.6628 -2.5020 H 0 0 -3.6794 0.0039 -2.8946 H 0 0 -0.9202 -4.0792 -3.4930 H 0 0 0.5545 -0.8080 -2.4413 H 0 0 3.9909 1.0963 -1.1959 H 0 0 2.0832 3.4780 1.6829 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 45 > 2.59556 > -12.53073 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9919 -3.1084 4.7642 N 0 0 2.9052 -1.7921 5.0692 C 0 0 2.6204 -3.5192 3.5174 C 0 0 2.4878 -0.7739 4.2924 N 0 0 2.1675 -2.5328 2.6282 C 0 0 2.1330 -1.2208 3.0771 C 0 0 1.7248 -2.6102 1.3297 N 0 0 1.4253 -1.3729 0.9955 C 0 0 1.6583 -0.4926 2.0178 N 0 0 2.6925 -4.8524 3.1597 N 0 0 -3.6957 -2.6741 -3.3757 P 0 0 -3.0867 -1.2477 -2.9333 O 0 0 -2.9995 0.1606 -3.7155 P 0 0 -2.1764 1.1246 -2.7177 O 0 0 -1.6737 2.6495 -2.8864 P 0 0 0.4919 2.2408 0.3162 C 0 0 2 0 0 0 1.6268 1.4382 0.6751 O 0 0 -0.6676 1.7352 1.1697 C 0 0 2 0 0 0 1.4351 0.9440 2.0125 C 0 0 1 0 0 0 0.0259 1.3392 2.4589 C 0 0 1 0 0 0 0.2823 2.1740 -1.1882 C 0 0 -0.8343 2.9737 -1.5438 O 0 0 -0.5580 2.5661 -4.0545 O 0 0 -2.7785 3.6277 -3.1660 O 0 0 -1.9532 -0.1307 -4.9131 O 0 0 -4.3227 0.7093 -4.1640 O 0 0 -3.3610 -3.6633 -2.1433 O 0 0 -5.1418 -2.6492 -3.7769 O 0 0 -2.6942 -3.1800 -4.5399 O 0 0 0.1018 2.4588 3.3380 O 0 0 -1.2608 0.5864 0.5772 O 0 0 3.2134 -1.5236 6.0739 H 0 0 1.0391 -1.0653 0.0334 H 0 0 3.0263 -5.5326 3.8290 H 0 0 2.4165 -5.1534 2.2348 H 0 0 0.7222 3.2747 0.6046 H 0 0 -1.4390 2.5018 1.2944 H 0 0 2.2121 1.3950 2.6405 H 0 0 -0.4898 0.5381 2.9983 H 0 0 0.1466 1.1394 -1.5216 H 0 0 1.1683 2.5564 -1.7070 H 0 0 0.1827 1.9295 -3.9652 H 0 0 -1.0671 -0.4877 -4.6912 H 0 0 -3.9321 -3.6375 -1.3464 H 0 0 -1.7344 -3.2377 -4.3467 H 0 0 0.5799 3.1740 2.8856 H 0 0 -1.9570 0.2742 1.1801 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 46 > 2.65231 > -12.47398 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7595 -2.2015 2.2224 N 0 0 -1.6911 -0.9751 1.6549 C 0 0 -0.6060 -2.9085 2.3918 C 0 0 -0.6071 -0.3130 1.2086 N 0 0 0.5846 -2.3051 1.9575 C 0 0 0.5054 -1.0406 1.3898 C 0 0 1.8857 -2.7450 1.9830 N 0 0 2.5838 -1.7739 1.4365 C 0 0 1.7930 -0.7204 1.0533 N 0 0 -0.6238 -4.1655 2.9664 N 0 0 -0.8199 -2.4672 -2.4442 P 0 0 -1.8973 -1.4670 -3.1048 O 0 0 -2.9488 -0.4402 -2.4405 P 0 0 -2.0446 0.6569 -1.6752 O 0 0 -2.4761 2.0070 -0.8987 P 0 0 1.3031 2.3935 -0.4535 C 0 0 2 0 0 0 1.3097 0.9584 -0.5294 O 0 0 1.6245 2.7100 1.0051 C 0 0 2 0 0 0 2.2937 0.4765 0.4003 C 0 0 1 0 0 0 2.6218 1.6206 1.3640 C 0 0 1 0 0 0 0.0036 2.9265 -1.0455 C 0 0 -1.1163 2.5807 -0.2457 O 0 0 -2.8363 3.0451 -2.0856 O 0 0 -3.5881 1.8111 0.0919 O 0 0 -3.5333 0.3689 -3.7123 O 0 0 -3.9969 -1.0906 -1.5850 O 0 0 0.4076 -1.5214 -1.9939 O 0 0 -1.3672 -3.3287 -1.3427 O 0 0 -0.2157 -3.3009 -3.6893 O 0 0 3.9518 2.0754 1.1261 O 0 0 0.4822 2.5781 1.8382 O 0 0 -2.6383 -0.4590 1.5459 H 0 0 3.6555 -1.7766 1.2902 H 0 0 -1.5026 -4.5664 3.2644 H 0 0 0.2325 -4.6886 3.0897 H 0 0 2.1299 2.7373 -1.0891 H 0 0 2.0172 3.7260 1.1127 H 0 0 3.1703 0.1741 -0.1860 H 0 0 2.5682 1.3180 2.4149 H 0 0 -0.1273 2.5222 -2.0549 H 0 0 0.0396 4.0182 -1.1117 H 0 0 -2.1814 3.2130 -2.7957 H 0 0 -2.9053 0.8189 -4.3165 H 0 0 0.8292 -0.9379 -2.6598 H 0 0 0.1741 -2.8108 -4.4441 H 0 0 4.0207 2.3512 0.1965 H 0 0 0.7631 2.7572 2.7518 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 47 > 2.74672 > -12.37957 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6790 -3.0672 -0.5450 N 0 0 2.0883 -1.8107 -0.8347 C 0 0 0.9836 -3.2781 0.6087 C 0 0 1.9022 -0.6814 -0.1267 N 0 0 0.7450 -2.1624 1.4266 C 0 0 1.2213 -0.9284 1.0035 C 0 0 0.0979 -2.0456 2.6322 N 0 0 0.1824 -0.7705 2.9413 C 0 0 0.8450 -0.0458 1.9814 N 0 0 0.5413 -4.5432 0.9472 N 0 0 -4.3939 -2.3325 -1.5435 P 0 0 -3.4859 -1.0917 -2.0388 O 0 0 -1.9283 -0.7364 -1.8102 P 0 0 -1.7373 0.7035 -2.5092 O 0 0 -0.4596 1.6714 -2.6930 P 0 0 1.5505 3.0098 0.4354 C 0 0 2 0 0 0 2.0177 1.7980 1.0593 O 0 0 0.3836 3.5006 1.2829 C 0 0 2 0 0 0 1.0829 1.3875 2.0705 C 0 0 1 0 0 0 -0.1740 2.2231 1.8712 C 0 0 1 0 0 0 1.2624 2.7333 -1.0412 C 0 0 0.1212 1.8979 -1.2004 O 0 0 0.6397 0.7166 -3.3975 O 0 0 -0.7579 2.9314 -3.4541 O 0 0 -1.8467 -0.4087 -0.2309 O 0 0 -0.9748 -1.7945 -2.2824 O 0 0 -4.1850 -2.3449 0.0589 O 0 0 -5.8224 -2.2716 -1.9980 O 0 0 -3.5703 -3.6295 -2.0443 O 0 0 -0.8504 2.4673 3.0935 O 0 0 -0.5820 4.2144 0.5370 O 0 0 2.6359 -1.6997 -1.7642 H 0 0 -0.2158 -0.3147 3.8376 H 0 0 0.7345 -5.3214 0.3316 H 0 0 0.0271 -4.6980 1.8037 H 0 0 2.3733 3.7325 0.4835 H 0 0 0.7505 4.1619 2.0777 H 0 0 1.5487 1.5642 3.0479 H 0 0 -0.8911 1.7537 1.1911 H 0 0 2.1169 2.2270 -1.5024 H 0 0 1.0866 3.6769 -1.5682 H 0 0 0.8677 -0.1365 -2.9713 H 0 0 -2.4585 0.2587 0.1459 H 0 0 -4.7233 -2.9586 0.6024 H 0 0 -3.9789 -4.5161 -1.9501 H 0 0 -0.2237 2.8799 3.7119 H 0 0 -1.3274 4.4055 1.1316 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 48 > 2.77255 > -12.35374 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2164 -1.6795 4.3091 N 0 0 -0.2820 -0.6165 3.6360 C 0 0 1.1833 -2.4354 3.7142 C 0 0 0.0472 -0.1676 2.4106 N 0 0 1.5969 -2.0508 2.4288 C 0 0 0.9995 -0.9348 1.8583 C 0 0 2.5292 -2.5907 1.5762 N 0 0 2.5020 -1.8209 0.5103 C 0 0 1.5925 -0.8006 0.6315 N 0 0 1.7248 -3.5303 4.3616 N 0 0 -1.3309 -0.9291 -4.3128 P 0 0 -1.6730 -1.7161 -2.9472 O 0 0 -2.7457 -1.4227 -1.7775 P 0 0 -2.4825 0.1103 -1.3606 O 0 0 -3.2265 1.0992 -0.3292 P 0 0 0.0027 2.1073 -0.3795 C 0 0 2 0 0 0 0.0050 0.6707 -0.3021 O 0 0 1.3520 2.5335 0.1888 C 0 0 2 0 0 0 1.3598 0.2053 -0.3924 C 0 0 1 0 0 0 2.2758 1.4240 -0.2757 C 0 0 1 0 0 0 -1.2086 2.6559 0.3640 C 0 0 -2.3955 2.4840 -0.4075 O 0 0 -4.6055 1.4569 -1.0953 O 0 0 -3.4188 0.5401 1.0509 O 0 0 -4.1609 -1.3725 -2.5571 O 0 0 -2.6987 -2.3965 -0.6363 O 0 0 -0.0693 -1.7205 -4.9386 O 0 0 -2.4863 -0.7610 -5.2560 O 0 0 -0.6807 0.4633 -3.8101 O 0 0 2.8118 1.7394 -1.5586 O 0 0 1.3104 2.5521 1.6103 O 0 0 -1.0487 -0.0515 4.1550 H 0 0 3.1140 -1.9485 -0.3724 H 0 0 1.4025 -3.7736 5.2883 H 0 0 2.4414 -4.0891 3.9182 H 0 0 -0.0618 2.3603 -1.4450 H 0 0 1.6370 3.5294 -0.1647 H 0 0 1.4677 -0.3001 -1.3596 H 0 0 3.1229 1.2579 0.3976 H 0 0 -1.0957 3.7324 0.5260 H 0 0 -1.3439 2.1746 1.3376 H 0 0 -4.5606 1.8185 -2.0059 H 0 0 -4.2636 -0.7577 -3.3145 H 0 0 -0.2296 -2.5512 -5.4348 H 0 0 0.0917 0.4340 -3.2067 H 0 0 2.0736 1.8663 -2.1783 H 0 0 2.2008 2.7828 1.9254 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 49 > 2.78594 > -12.34035 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8898 -4.2295 4.3700 N 0 0 1.7039 -4.3707 3.0362 C 0 0 1.7305 -2.9939 4.9268 C 0 0 1.3680 -3.4335 2.1291 N 0 0 1.3799 -1.9440 4.0643 C 0 0 1.2191 -2.2369 2.7183 C 0 0 1.1529 -0.6090 4.2977 N 0 0 0.8606 -0.0998 3.1196 C 0 0 0.8814 -1.0463 2.1309 N 0 0 1.9109 -2.7996 6.2832 N 0 0 -2.3830 -0.9367 -3.5679 P 0 0 -2.6747 0.4082 -4.4112 O 0 0 -1.8711 1.8049 -4.5102 P 0 0 -1.5881 2.2257 -2.9816 O 0 0 -2.5385 2.8626 -1.8456 P 0 0 0.1132 1.0960 -0.4654 C 0 0 2 0 0 0 -0.3492 0.2075 0.5681 O 0 0 1.6323 1.0051 -0.4198 C 0 0 2 0 0 0 0.6160 -0.8490 0.7162 C 0 0 1 0 0 0 1.8596 -0.4573 -0.0858 C 0 0 1 0 0 0 -0.4675 2.4845 -0.2359 C 0 0 -1.8779 2.4345 -0.4335 O 0 0 -2.2544 4.4506 -1.9588 O 0 0 -3.9890 2.4945 -1.9741 O 0 0 -0.4116 1.3642 -5.0493 O 0 0 -2.5444 2.8599 -5.3384 O 0 0 -3.5646 -1.9530 -3.9928 O 0 0 -0.9988 -1.4967 -3.7223 O 0 0 -2.7681 -0.5401 -2.0488 O 0 0 1.9181 -1.2302 -1.2824 O 0 0 2.1469 1.8190 0.6267 O 0 0 1.8451 -5.3736 2.6482 H 0 0 0.6277 0.9393 2.9313 H 0 0 2.1638 -3.5823 6.8708 H 0 0 1.7936 -1.8834 6.6942 H 0 0 -0.2590 0.6798 -1.4081 H 0 0 2.0812 1.3234 -1.3658 H 0 0 0.1517 -1.7682 0.3403 H 0 0 2.7918 -0.6344 0.4601 H 0 0 -0.0175 3.2174 -0.9122 H 0 0 -0.3068 2.8148 0.7951 H 0 0 -1.3324 4.7798 -1.9067 H 0 0 0.0889 0.6813 -4.5540 H 0 0 -3.4847 -2.4461 -4.8368 H 0 0 -3.6620 -0.1806 -1.8652 H 0 0 1.0808 -1.1196 -1.7637 H 0 0 3.1095 1.6841 0.6544 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 50 > 2.81943 > -12.30686 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0076 -2.4915 2.3927 N 0 0 -1.0767 -1.2257 1.9191 C 0 0 0.2186 -3.0726 2.5288 C 0 0 -0.0727 -0.4133 1.5374 N 0 0 1.3353 -2.3045 2.1632 C 0 0 1.1145 -1.0197 1.6867 C 0 0 2.6794 -2.5879 2.1859 N 0 0 3.2648 -1.5002 1.7335 C 0 0 2.3598 -0.5220 1.4116 N 0 0 0.3415 -4.3628 3.0091 N 0 0 -2.5342 -2.5433 -2.1487 P 0 0 -3.5792 -1.3701 -2.5221 O 0 0 -3.4650 -0.0977 -3.5090 P 0 0 -2.2009 0.7377 -2.9544 O 0 0 -2.0337 1.6198 -1.6123 P 0 0 1.5902 2.4228 -0.3671 C 0 0 2 0 0 0 1.9338 1.0187 -0.3121 O 0 0 2.3006 3.0850 0.8112 C 0 0 2 0 0 0 2.7079 0.7777 0.8731 C 0 0 1 0 0 0 2.4383 1.9477 1.8037 C 0 0 1 0 0 0 0.0700 2.5507 -0.3613 C 0 0 -0.4419 1.8731 -1.5041 O 0 0 -2.6300 3.0622 -2.0346 O 0 0 -2.6707 1.0169 -0.3936 O 0 0 -2.9223 -0.7306 -4.8940 O 0 0 -4.7284 0.7011 -3.6456 O 0 0 -3.2464 -3.2985 -0.9100 O 0 0 -2.1354 -3.4293 -3.2915 O 0 0 -1.3080 -1.7593 -1.4458 O 0 0 3.5068 2.1642 2.7082 O 0 0 1.5847 4.1768 1.3531 O 0 0 -2.0761 -0.8132 1.8345 H 0 0 4.3316 -1.3659 1.6160 H 0 0 -0.4872 -4.8830 3.2628 H 0 0 1.2516 -4.7914 3.1094 H 0 0 1.9778 2.8094 -1.3167 H 0 0 3.2873 3.4495 0.4999 H 0 0 3.7636 0.7377 0.5760 H 0 0 1.5208 1.8283 2.3903 H 0 0 -0.2391 3.5990 -0.4165 H 0 0 -0.3584 2.0989 0.5378 H 0 0 -2.2741 3.5062 -2.8334 H 0 0 -2.0986 -1.2630 -4.8816 H 0 0 -3.9719 -3.9321 -1.0954 H 0 0 -0.5030 -2.2619 -1.1976 H 0 0 4.3235 2.2801 2.1937 H 0 0 2.0581 4.4692 2.1506 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 51 > 2.83684 > -12.28945 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8845 -3.6979 3.6172 N 0 0 2.8360 -2.7913 3.2915 C 0 0 0.6096 -3.4970 3.1740 C 0 0 2.7134 -1.6661 2.5612 N 0 0 0.3747 -2.3498 2.4008 C 0 0 1.4473 -1.5081 2.1448 C 0 0 -0.7697 -1.8640 1.8162 N 0 0 -0.4027 -0.7501 1.2190 C 0 0 0.9317 -0.4922 1.3857 N 0 0 -0.3980 -4.3914 3.4827 N 0 0 -0.7536 -2.3226 -2.3311 P 0 0 -1.4340 -0.8957 -2.6452 O 0 0 -2.9093 -0.4837 -3.1515 P 0 0 -2.8667 1.1282 -3.2576 O 0 0 -2.5922 2.2347 -2.1119 P 0 0 0.9884 2.4074 -0.5188 C 0 0 2 0 0 0 1.1804 0.9786 -0.4349 O 0 0 1.6955 2.9940 0.6967 C 0 0 2 0 0 0 1.6724 0.6464 0.8745 C 0 0 1 0 0 0 1.5336 1.8972 1.7293 C 0 0 1 0 0 0 -0.5096 2.6949 -0.5900 C 0 0 -1.0378 2.0244 -1.7283 O 0 0 -2.5986 3.6299 -2.9292 O 0 0 -3.5520 2.1823 -0.9584 O 0 0 -2.9341 -0.9614 -4.6956 O 0 0 -4.0331 -1.0222 -2.3151 O 0 0 -0.9885 -3.2057 -3.6631 O 0 0 0.6767 -2.2503 -1.8804 O 0 0 -1.7496 -3.0018 -1.2540 O 0 0 2.5328 1.9665 2.7318 O 0 0 1.1355 4.2185 1.1261 O 0 0 3.8305 -3.0008 3.6707 H 0 0 -1.0592 -0.1020 0.6553 H 0 0 -0.1888 -5.2066 4.0425 H 0 0 -1.3423 -4.2378 3.1557 H 0 0 1.4603 2.7459 -1.4481 H 0 0 2.7564 3.1634 0.4752 H 0 0 2.7181 0.3368 0.7616 H 0 0 0.5595 1.9664 2.2273 H 0 0 -0.7002 3.7679 -0.6911 H 0 0 -1.0305 2.3210 0.2967 H 0 0 -2.0043 3.7266 -3.7035 H 0 0 -2.2294 -0.6471 -5.3011 H 0 0 -0.3935 -3.0722 -4.4312 H 0 0 -2.6994 -3.0944 -1.4813 H 0 0 3.4023 1.9061 2.3011 H 0 0 1.5721 4.4630 1.9598 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 52 > 2.85859 > -12.2677 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7965 0.1374 5.4286 N 0 0 0.1238 0.3022 4.2655 C 0 0 1.7869 -0.7992 5.4852 C 0 0 0.2896 -0.3474 3.0981 N 0 0 2.0402 -1.5333 4.3154 C 0 0 1.2709 -1.2576 3.1928 C 0 0 2.9505 -2.5266 4.0466 N 0 0 2.7420 -2.8489 2.7887 C 0 0 1.7320 -2.1104 2.2262 N 0 0 2.5025 -1.0056 6.6501 N 0 0 -0.6211 1.0894 -4.6947 P 0 0 -2.0945 0.4652 -4.4950 O 0 0 -3.5334 1.1495 -4.2413 P 0 0 -3.4133 1.8364 -2.7850 O 0 0 -3.3658 1.1701 -1.3142 P 0 0 -0.4130 -1.2411 -0.3696 C 0 0 2 0 0 0 -0.1303 -2.0473 0.7835 O 0 0 0.8107 -0.3496 -0.5560 C 0 0 2 0 0 0 1.2912 -2.2462 0.8482 C 0 0 1 0 0 0 1.9487 -1.2493 -0.1099 C 0 0 1 0 0 0 -1.7383 -0.5227 -0.1723 C 0 0 -2.0357 0.2511 -1.3237 O 0 0 -2.9690 2.4127 -0.3583 O 0 0 -4.6277 0.4593 -0.9184 O 0 0 -3.5480 2.4092 -5.2544 O 0 0 -4.7011 0.2187 -4.3942 O 0 0 0.3851 -0.1532 -4.4658 O 0 0 -0.4176 1.8233 -5.9882 O 0 0 -0.3962 2.0017 -3.3793 O 0 0 2.4827 -1.9508 -1.2306 O 0 0 0.7377 0.7846 0.2977 O 0 0 -0.6527 1.0593 4.2774 H 0 0 3.2872 -3.6015 2.2350 H 0 0 2.2917 -0.4552 7.4714 H 0 0 3.2361 -1.7003 6.6874 H 0 0 -0.4933 -1.9186 -1.2298 H 0 0 0.9023 -0.0017 -1.5887 H 0 0 1.4859 -3.2846 0.5529 H 0 0 2.7759 -0.6992 0.3504 H 0 0 -1.7187 0.1183 0.7161 H 0 0 -2.5378 -1.2555 -0.0157 H 0 0 -2.1632 2.9313 -0.5671 H 0 0 -2.8197 3.0646 -5.2083 H 0 0 0.5287 -0.7884 -5.1992 H 0 0 -0.5206 1.5983 -2.4944 H 0 0 1.7613 -2.4450 -1.6554 H 0 0 1.5541 1.2974 0.1714 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 53 > 2.87173 > -12.25456 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1012 -3.8922 1.6700 N 0 0 1.5017 -2.9818 0.8674 C 0 0 2.9375 -3.4487 2.6523 C 0 0 1.6102 -1.6399 0.8891 N 0 0 3.1178 -2.0606 2.7606 C 0 0 2.4392 -1.2429 1.8668 C 0 0 3.8762 -1.3094 3.6255 N 0 0 3.6651 -0.0616 3.2676 C 0 0 2.8038 0.0329 2.2036 N 0 0 3.5736 -4.3392 3.4971 N 0 0 -5.8639 -0.5823 -2.2748 P 0 0 -4.3596 -0.3082 -2.7878 O 0 0 -2.9420 -0.8768 -2.2665 P 0 0 -1.8365 -0.0526 -3.1041 O 0 0 -1.5232 1.5280 -3.2060 P 0 0 0.9917 1.7959 -0.1832 C 0 0 2 0 0 0 2.1911 1.1017 0.1915 O 0 0 0.0901 1.7396 1.0459 C 0 0 2 0 0 0 2.3869 1.2892 1.6035 C 0 0 1 0 0 0 1.0851 1.8469 2.1870 C 0 0 1 0 0 0 0.4247 1.1899 -1.4582 C 0 0 -0.7364 1.9089 -1.8452 O 0 0 -0.4032 1.6149 -4.3697 O 0 0 -2.7349 2.3751 -3.4722 O 0 0 -2.8225 -0.2801 -0.7697 O 0 0 -2.8002 -2.3686 -2.3523 O 0 0 -6.1284 -2.1471 -2.5768 O 0 0 -6.1376 -0.1660 -0.8590 O 0 0 -6.7818 0.1684 -3.3739 O 0 0 1.2729 3.2137 2.5459 O 0 0 -0.5740 0.4852 1.1184 O 0 0 0.8473 -3.3892 0.1044 H 0 0 4.1025 0.8089 3.7378 H 0 0 3.4182 -5.3319 3.3861 H 0 0 4.1938 -4.0085 4.2239 H 0 0 1.2676 2.8413 -0.3747 H 0 0 -0.6624 2.5345 1.0314 H 0 0 3.2214 1.9909 1.7239 H 0 0 0.7626 1.3176 3.0893 H 0 0 0.1832 0.1300 -1.3253 H 0 0 1.1767 1.2482 -2.2518 H 0 0 0.3931 1.0456 -4.3166 H 0 0 -2.9080 0.6877 -0.6350 H 0 0 -5.7567 -2.8165 -1.9637 H 0 0 -6.6701 -0.0619 -4.3209 H 0 0 1.5604 3.7023 1.7562 H 0 0 -1.1015 0.4808 1.9352 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 54 > 2.9095 > -12.21679 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0654 -3.5216 1.9603 N 0 0 -0.0617 -2.4722 2.8153 C 0 0 0.5137 -3.3693 0.7348 C 0 0 0.4474 -1.2390 2.6322 N 0 0 1.0797 -2.1183 0.4458 C 0 0 1.0033 -1.1292 1.4157 C 0 0 1.7333 -1.6528 -0.6673 N 0 0 2.0509 -0.4086 -0.3808 C 0 0 1.5988 -0.0274 0.8557 N 0 0 0.5319 -4.4100 -0.1746 N 0 0 -3.1364 -2.4449 -0.2998 P 0 0 -2.2030 -2.4112 -1.6148 O 0 0 -1.9563 -1.2707 -2.7295 P 0 0 -1.3381 -0.0314 -1.9097 O 0 0 -0.7831 1.4143 -2.3562 P 0 0 1.4271 3.3113 0.3097 C 0 0 2 0 0 0 2.3204 2.2024 0.5274 O 0 0 0.5459 3.3531 1.5472 C 0 0 2 0 0 0 1.7377 1.2853 1.4785 C 0 0 1 0 0 0 0.4099 1.8946 1.9299 C 0 0 1 0 0 0 0.7187 3.1336 -1.0381 C 0 0 -0.0995 1.9765 -1.0097 O 0 0 0.4609 1.0560 -3.3247 O 0 0 -1.8141 2.3158 -2.9700 O 0 0 -0.6969 -1.8401 -3.5682 O 0 0 -3.1594 -0.9358 -3.5616 O 0 0 -4.5907 -1.9542 -0.8035 O 0 0 -3.1449 -3.7560 0.4310 O 0 0 -2.6095 -1.2004 0.5881 O 0 0 0.2197 1.7554 3.3309 O 0 0 -0.7068 3.9628 1.3075 O 0 0 -0.5343 -2.6496 3.7752 H 0 0 2.5943 0.2559 -1.0383 H 0 0 0.1092 -5.2949 0.0704 H 0 0 0.9594 -4.2939 -1.0834 H 0 0 2.0348 4.2213 0.2499 H 0 0 1.0484 3.9141 2.3448 H 0 0 2.4490 1.1569 2.3025 H 0 0 -0.4589 1.4344 1.4469 H 0 0 1.4645 3.0131 -1.8306 H 0 0 0.0949 4.0025 -1.2693 H 0 0 1.1532 0.4409 -3.0033 H 0 0 0.1217 -2.0822 -3.0849 H 0 0 -5.1759 -2.5961 -1.2591 H 0 0 -2.5808 -0.3073 0.1835 H 0 0 0.9871 2.1457 3.7827 H 0 0 -1.2377 3.8665 2.1166 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 55 > 2.90979 > -12.2165 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.0422 -0.8574 5.0628 N 0 0 4.2736 -1.9386 4.7905 C 0 0 4.6449 0.3628 4.5988 C 0 0 3.1194 -1.9989 4.0988 N 0 0 3.4508 0.4092 3.8631 C 0 0 2.7651 -0.7797 3.6642 C 0 0 2.7881 1.4533 3.2643 N 0 0 1.7231 0.9119 2.7117 C 0 0 1.6603 -0.4381 2.9293 N 0 0 5.3963 1.4955 4.8493 N 0 0 -2.9081 -1.1007 -5.8618 P 0 0 -3.9642 0.0469 -5.4502 O 0 0 -3.8438 1.3173 -4.4601 P 0 0 -3.3329 0.6656 -3.0762 O 0 0 -2.8775 1.3266 -1.6779 P 0 0 -1.1160 -0.9030 0.9960 C 0 0 2 0 0 0 -0.6014 -0.6508 2.3122 O 0 0 0.0866 -1.2831 0.1365 C 0 0 2 0 0 0 0.6383 -1.3641 2.4678 C 0 0 1 0 0 0 0.9745 -2.0138 1.1243 C 0 0 1 0 0 0 -1.9087 0.3055 0.5241 C 0 0 -2.3911 0.0685 -0.7884 O 0 0 -1.5015 2.0892 -2.0542 O 0 0 -3.9180 2.1963 -1.0340 O 0 0 -2.5465 2.1045 -5.0174 O 0 0 -5.0894 2.1469 -4.3567 O 0 0 -3.7576 -2.1326 -6.7692 O 0 0 -1.6472 -0.6032 -6.5065 O 0 0 -2.6705 -1.9246 -4.4908 O 0 0 0.6289 -3.3962 1.1636 O 0 0 0.7546 -0.1177 -0.3308 O 0 0 4.6378 -2.8818 5.1833 H 0 0 0.9743 1.4508 2.1475 H 0 0 6.2516 1.4205 5.3827 H 0 0 5.0978 2.3984 4.5059 H 0 0 -1.7866 -1.7688 1.0714 H 0 0 -0.2113 -1.8860 -0.7272 H 0 0 0.4912 -2.1039 3.2633 H 0 0 2.0388 -1.9523 0.8755 H 0 0 -1.2968 1.2142 0.5498 H 0 0 -2.7607 0.4808 1.1902 H 0 0 -0.7850 1.5818 -2.4914 H 0 0 -2.3187 2.9760 -4.6293 H 0 0 -3.9232 -1.9108 -7.7101 H 0 0 -3.4478 -2.2933 -4.0197 H 0 0 -0.3021 -3.4742 1.4318 H 0 0 1.5375 -0.4100 -0.8280 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 56 > 2.91196 > -12.21433 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0212 -2.0608 5.0171 N 0 0 3.4657 -0.8403 5.2052 C 0 0 3.9190 -2.6456 3.7886 C 0 0 2.7940 -0.0755 4.3229 N 0 0 3.2360 -1.9287 2.7947 C 0 0 2.7189 -0.6861 3.1300 C 0 0 2.9607 -2.2279 1.4826 N 0 0 2.2888 -1.1914 1.0286 C 0 0 2.1186 -0.2282 1.9867 N 0 0 4.4677 -3.8910 3.5475 N 0 0 -5.5015 -1.4523 -3.8314 P 0 0 -4.0060 -0.8534 -3.8969 O 0 0 -2.6963 -1.1516 -3.0031 P 0 0 -1.6040 -0.0781 -3.5129 O 0 0 -1.6012 1.5365 -3.4788 P 0 0 0.2007 1.7904 0.0054 C 0 0 2 0 0 0 1.5196 1.4735 0.4775 O 0 0 -0.7588 0.9782 0.8698 C 0 0 2 0 0 0 1.4279 1.0438 1.8478 C 0 0 1 0 0 0 -0.0561 0.9717 2.2136 C 0 0 1 0 0 0 0.1269 1.5354 -1.4920 C 0 0 -1.1437 1.9366 -1.9802 O 0 0 -0.3442 1.9327 -4.4167 O 0 0 -2.8989 2.1572 -3.9106 O 0 0 -3.1094 -0.6188 -1.5343 O 0 0 -2.2289 -2.5774 -3.0384 O 0 0 -6.3204 -0.6374 -4.9604 O 0 0 -5.5918 -2.9454 -3.9540 O 0 0 -6.0943 -0.8635 -2.4472 O 0 0 -0.4210 2.1275 2.9637 O 0 0 -0.8568 -0.3555 0.3873 O 0 0 3.5780 -0.4242 6.2006 H 0 0 1.9071 -1.0916 0.0217 H 0 0 4.9538 -4.3758 4.2896 H 0 0 4.3880 -4.3214 2.6361 H 0 0 0.0377 2.8587 0.1978 H 0 0 -1.7592 1.4216 0.8879 H 0 0 1.9718 1.7755 2.4562 H 0 0 -0.3014 0.0974 2.8250 H 0 0 0.3142 0.4825 -1.7288 H 0 0 0.9034 2.1174 -2.0005 H 0 0 0.5314 1.5273 -4.2422 H 0 0 -3.4258 0.3042 -1.4354 H 0 0 -6.2248 -0.9031 -5.8998 H 0 0 -6.0786 0.1061 -2.3005 H 0 0 -0.1658 2.9176 2.4583 H 0 0 -1.4438 -0.8418 0.9909 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 57 > 2.92299 > -12.2033 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0629 -0.7798 5.3843 N 0 0 0.7600 0.1742 4.4724 C 0 0 1.3124 -2.0476 4.9465 C 0 0 0.6631 0.0596 3.1341 N 0 0 1.2329 -2.2742 3.5635 C 0 0 0.9138 -1.1997 2.7446 C 0 0 1.4222 -3.4127 2.8180 N 0 0 1.2274 -3.0400 1.5718 C 0 0 0.9178 -1.7079 1.4739 N 0 0 1.6320 -3.0561 5.8365 N 0 0 -0.3217 -0.5650 -4.4427 P 0 0 -1.9237 -0.4767 -4.2769 O 0 0 -2.8437 -0.1642 -2.9886 P 0 0 -2.5804 1.3944 -2.6563 O 0 0 -3.1963 2.3368 -1.4977 P 0 0 -0.1769 1.0355 -0.4227 C 0 0 2 0 0 0 -0.4399 -0.1257 0.3829 O 0 0 1.3294 1.2476 -0.3205 C 0 0 2 0 0 0 0.6804 -1.0107 0.2237 C 0 0 1 0 0 0 1.8691 -0.1709 -0.2546 C 0 0 1 0 0 0 -1.0275 2.1991 0.0612 C 0 0 -2.4129 1.9416 -0.1407 O 0 0 -2.6736 3.8142 -1.8959 O 0 0 -4.6921 2.2420 -1.3872 O 0 0 -4.3438 -0.1713 -3.5922 O 0 0 -2.6393 -1.1004 -1.8332 O 0 0 -0.0907 -1.1425 -5.9336 O 0 0 0.4191 0.7069 -4.1490 O 0 0 0.0959 -1.8085 -3.4973 O 0 0 2.2671 -0.6055 -1.5513 O 0 0 1.6542 1.9328 0.8829 O 0 0 0.5711 1.1634 4.8752 H 0 0 1.2993 -3.6837 0.7055 H 0 0 1.6858 -2.8539 6.8256 H 0 0 1.8214 -3.9929 5.5064 H 0 0 -0.4425 0.7665 -1.4489 H 0 0 1.7088 1.8320 -1.1647 H 0 0 0.3941 -1.7675 -0.5169 H 0 0 2.7439 -0.2627 0.3974 H 0 0 -0.7373 3.1282 -0.4349 H 0 0 -0.9032 2.3426 1.1397 H 0 0 -1.7265 3.9524 -2.1080 H 0 0 -4.5524 0.4127 -4.3520 H 0 0 -0.1504 -0.5294 -6.6969 H 0 0 -0.3373 -2.6772 -3.6372 H 0 0 1.5138 -0.4903 -2.1550 H 0 0 2.6226 2.0128 0.9199 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 58 > 2.93178 > -12.19451 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1441 -1.1660 4.9843 N 0 0 -0.5388 -0.6163 3.8124 C 0 0 1.1073 -1.7027 5.0665 C 0 0 0.1470 -0.5139 2.6586 N 0 0 1.9062 -1.6446 3.9133 C 0 0 1.3696 -1.0522 2.7790 C 0 0 3.1860 -2.0821 3.6721 N 0 0 3.4240 -1.7635 2.4183 C 0 0 2.3533 -1.1401 1.8311 N 0 0 1.5575 -2.2761 6.2402 N 0 0 -1.4171 0.2187 -4.9808 P 0 0 -2.1295 0.3797 -3.5444 O 0 0 -3.6433 0.7279 -3.1112 P 0 0 -3.5974 0.8326 -1.5012 O 0 0 -3.2307 -0.2691 -0.3789 P 0 0 0.6306 -0.0031 -1.0181 C 0 0 2 0 0 0 1.0849 -1.0695 -0.1534 O 0 0 1.7487 1.0349 -1.0399 C 0 0 2 0 0 0 2.3232 -0.6738 0.4581 C 0 0 1 0 0 0 2.4139 0.8351 0.3064 C 0 0 1 0 0 0 -0.7114 0.5075 -0.5021 C 0 0 -1.6512 -0.5616 -0.5597 O 0 0 -3.3389 0.5526 1.0103 O 0 0 -4.0912 -1.4988 -0.4268 O 0 0 -3.8296 2.2651 -3.5752 O 0 0 -4.6827 -0.2138 -3.6459 O 0 0 -1.7380 1.5911 -5.7700 O 0 0 0.0415 -0.1315 -4.9212 O 0 0 -2.3251 -0.8768 -5.7485 O 0 0 3.7554 1.2899 0.3033 O 0 0 1.2809 2.3579 -1.2096 O 0 0 -1.5418 -0.2035 3.8032 H 0 0 4.3454 -1.9581 1.8858 H 0 0 0.9527 -2.3018 7.0500 H 0 0 2.4860 -2.6719 6.2968 H 0 0 0.4881 -0.4363 -2.0142 H 0 0 2.4501 0.8175 -1.8554 H 0 0 3.1343 -1.1832 -0.0778 H 0 0 1.8773 1.3769 1.0937 H 0 0 -1.0724 1.3376 -1.1161 H 0 0 -0.6370 0.8432 0.5350 H 0 0 -2.8421 1.3920 1.1110 H 0 0 -3.1851 2.9341 -3.2599 H 0 0 -1.1955 2.3853 -5.5771 H 0 0 -3.2896 -0.7181 -5.8332 H 0 0 4.2354 0.8228 -0.4014 H 0 0 2.0424 2.9528 -1.1012 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 59 > 2.93838 > -12.18791 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4967 -2.2860 4.5241 N 0 0 4.5621 -0.9354 4.4505 C 0 0 3.5935 -2.9418 3.7390 C 0 0 3.8377 -0.0972 3.6841 N 0 0 2.7864 -2.1573 2.9004 C 0 0 2.9649 -0.7823 2.9290 C 0 0 1.7976 -2.4962 2.0085 N 0 0 1.3808 -1.3526 1.5072 C 0 0 2.0581 -0.2839 2.0301 N 0 0 3.4880 -4.3194 3.7789 N 0 0 -5.9911 -0.9238 -3.5348 P 0 0 -4.6153 -0.1349 -3.2409 O 0 0 -3.1927 -0.1653 -4.0020 P 0 0 -2.2303 0.7557 -3.0932 O 0 0 -0.6537 1.0848 -3.1982 P 0 0 0.1380 2.0705 0.4551 C 0 0 2 0 0 0 1.3170 1.2441 0.3985 O 0 0 -0.3752 1.9577 1.8857 C 0 0 2 0 0 0 1.8646 1.1247 1.7234 C 0 0 1 0 0 0 0.9055 1.8267 2.6855 C 0 0 1 0 0 0 -0.8372 1.6126 -0.6184 C 0 0 -0.3108 1.9743 -1.8924 O 0 0 0.0624 -0.3375 -2.9126 O 0 0 -0.2420 1.7200 -4.4954 O 0 0 -2.6530 -1.6654 -3.7338 O 0 0 -3.2500 0.2265 -5.4497 O 0 0 -6.5287 -0.3182 -4.9324 O 0 0 -5.8822 -2.4204 -3.5039 O 0 0 -7.0181 -0.3138 -2.4452 O 0 0 1.4149 3.1180 3.0092 O 0 0 -1.1574 0.7804 2.0446 O 0 0 5.2971 -0.4674 5.0965 H 0 0 0.5966 -1.2471 0.7700 H 0 0 4.0873 -4.8492 4.3970 H 0 0 2.8187 -4.8023 3.1949 H 0 0 0.4739 3.0943 0.2484 H 0 0 -0.9869 2.8231 2.1592 H 0 0 2.8573 1.5897 1.7100 H 0 0 0.7727 1.2843 3.6271 H 0 0 -1.8047 2.1107 -0.5037 H 0 0 -0.9844 0.5291 -0.5782 H 0 0 -0.1627 -0.8387 -2.1007 H 0 0 -2.5970 -1.9908 -2.8102 H 0 0 -6.1328 -0.6379 -5.7710 H 0 0 -7.1485 0.6577 -2.4095 H 0 0 1.5907 3.5969 2.1818 H 0 0 -1.4197 0.7287 2.9796 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 60 > 2.94565 > -12.18064 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3780 0.3522 5.3823 N 0 0 0.8487 0.8151 4.2257 C 0 0 1.7699 -0.9529 5.4467 C 0 0 0.6395 0.1538 3.0721 N 0 0 1.5930 -1.7316 4.2917 C 0 0 1.0372 -1.1237 3.1740 C 0 0 1.8785 -3.0506 4.0344 N 0 0 1.5075 -3.2423 2.7873 C 0 0 0.9897 -2.1050 2.2208 N 0 0 2.3171 -1.4726 6.6051 N 0 0 -0.3271 0.1917 -4.8919 P 0 0 -1.8385 0.6576 -5.2017 O 0 0 -2.9293 1.4669 -4.3325 P 0 0 -2.7146 0.9661 -2.8141 O 0 0 -3.4833 1.3567 -1.4486 P 0 0 -0.4304 -0.2986 -0.3950 C 0 0 2 0 0 0 -0.5935 -1.1105 0.7825 O 0 0 1.0757 -0.1723 -0.5851 C 0 0 2 0 0 0 0.5175 -2.0204 0.8489 C 0 0 1 0 0 0 1.5816 -1.5304 -0.1369 C 0 0 1 0 0 0 -1.1712 1.0166 -0.2112 C 0 0 -2.5725 0.7584 -0.2544 O 0 0 -3.2943 2.9593 -1.3346 O 0 0 -4.9173 0.9124 -1.4062 O 0 0 -2.3561 2.9788 -4.3179 O 0 0 -4.3370 1.3467 -4.8393 O 0 0 0.4536 1.5345 -4.4488 O 0 0 -0.2039 -0.9477 -3.9231 O 0 0 0.2809 -0.1261 -6.3561 O 0 0 1.6439 -2.4198 -1.2494 O 0 0 1.6012 0.8376 0.2669 O 0 0 0.5543 1.8590 4.2308 H 0 0 1.5907 -4.1736 2.2435 H 0 0 2.4289 -0.8792 7.4158 H 0 0 2.6068 -2.4403 6.6494 H 0 0 -0.8754 -0.8673 -1.2205 H 0 0 1.3293 0.0805 -1.6192 H 0 0 0.1387 -3.0144 0.5810 H 0 0 2.5835 -1.4922 0.3027 H 0 0 -0.8907 1.7285 -0.9935 H 0 0 -0.9597 1.4633 0.7651 H 0 0 -2.3943 3.3451 -1.3827 H 0 0 -1.4412 3.1370 -4.0024 H 0 0 0.3737 1.8442 -3.5216 H 0 0 0.2450 0.5705 -7.0456 H 0 0 0.7624 -2.4648 -1.6572 H 0 0 2.5665 0.8450 0.1498 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 61 > 2.99144 > -12.13485 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5925 -2.4984 5.2734 N 0 0 2.3662 -3.0047 5.0021 C 0 0 4.0061 -1.3869 4.5987 C 0 0 1.4450 -2.5579 4.1265 N 0 0 3.1174 -0.8410 3.6597 C 0 0 1.8905 -1.4648 3.4878 C 0 0 3.2250 0.2482 2.8292 N 0 0 2.0888 0.2869 2.1658 C 0 0 1.2438 -0.7263 2.5317 N 0 0 5.2494 -0.8330 4.8396 N 0 0 -3.9546 -0.8646 -3.4209 P 0 0 -2.4854 -0.4669 -3.9516 O 0 0 -1.9616 0.7100 -4.9231 P 0 0 -2.2103 2.0758 -4.1035 O 0 0 -1.6908 2.6325 -2.6818 P 0 0 -1.2035 0.1180 0.2920 C 0 0 2 0 0 0 -0.6968 0.2498 1.6283 O 0 0 -0.3747 -0.9799 -0.3686 C 0 0 2 0 0 0 -0.0881 -0.9955 2.0141 C 0 0 1 0 0 0 -0.0906 -1.9149 0.7910 C 0 0 1 0 0 0 -1.1751 1.4739 -0.3949 C 0 0 -1.6341 1.3310 -1.7278 O 0 0 -0.1380 2.9925 -2.9534 O 0 0 -2.4998 3.7770 -2.1425 O 0 0 -0.3573 0.5129 -4.8991 O 0 0 -2.5639 0.6881 -6.2981 O 0 0 -4.8487 -1.0462 -4.7541 O 0 0 -3.9858 -2.0419 -2.4900 O 0 0 -4.5263 0.5007 -2.7707 O 0 0 -1.1416 -2.8702 0.9166 O 0 0 0.8486 -0.4513 -0.8653 O 0 0 2.0903 -3.8888 5.5668 H 0 0 1.8314 1.0231 1.4166 H 0 0 5.8611 -1.2552 5.5247 H 0 0 5.5525 -0.0097 4.3370 H 0 0 -2.2438 -0.2235 0.3721 H 0 0 -0.9156 -1.4475 -1.1976 H 0 0 -0.6800 -1.4037 2.8415 H 0 0 0.8437 -2.4739 0.6768 H 0 0 -0.1667 1.9021 -0.3902 H 0 0 -1.8221 2.1775 0.1408 H 0 0 0.4602 2.3064 -3.3161 H 0 0 0.0958 0.4185 -4.0347 H 0 0 -4.7838 -1.8862 -5.2563 H 0 0 -4.5549 1.3123 -3.3207 H 0 0 -1.9768 -2.3934 1.0578 H 0 0 1.3603 -1.1938 -1.2294 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 62 > 2.99888 > -12.12741 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9392 -3.9924 0.9236 N 0 0 2.2638 -3.0974 0.1661 C 0 0 3.4280 -3.5892 2.1311 C 0 0 1.9866 -1.8080 0.4347 N 0 0 3.1939 -2.2565 2.5052 C 0 0 2.4828 -1.4486 1.6284 C 0 0 3.5485 -1.5553 3.6320 N 0 0 3.0612 -0.3477 3.4487 C 0 0 2.4044 -0.2309 2.2494 N 0 0 4.1216 -4.4670 2.9425 N 0 0 -4.5756 1.2214 -0.6738 P 0 0 -3.9866 0.0664 -1.6342 O 0 0 -3.9586 -0.0547 -3.2438 P 0 0 -2.9026 1.0722 -3.7118 O 0 0 -1.3105 1.2516 -3.5263 P 0 0 0.4719 1.3684 -0.1158 C 0 0 2 0 0 0 1.7879 1.0526 0.3653 O 0 0 -0.4975 0.8635 0.9470 C 0 0 2 0 0 0 1.7446 0.9854 1.8003 C 0 0 1 0 0 0 0.2794 1.0756 2.2314 C 0 0 1 0 0 0 0.2958 0.7949 -1.5129 C 0 0 -1.0380 0.9901 -1.9555 O 0 0 -0.6937 -0.0536 -4.2572 O 0 0 -0.7769 2.5557 -4.0459 O 0 0 -3.1798 -1.4476 -3.5011 O 0 0 -5.3012 0.0403 -3.9075 O 0 0 -3.5164 2.4359 -0.7765 O 0 0 -5.9986 1.6089 -0.9535 O 0 0 -4.3355 0.6337 0.8129 O 0 0 0.0169 2.3778 2.7499 O 0 0 -0.7610 -0.5215 0.7689 O 0 0 1.8970 -3.4706 -0.7840 H 0 0 3.1465 0.4762 4.1443 H 0 0 4.2701 -5.4193 2.6378 H 0 0 4.4833 -4.1662 3.8373 H 0 0 0.4007 2.4628 -0.1662 H 0 0 -1.4449 1.4081 0.9105 H 0 0 2.3374 1.8254 2.1824 H 0 0 0.0204 0.3574 3.0159 H 0 0 0.5203 -0.2765 -1.5370 H 0 0 1.0024 1.2764 -2.1990 H 0 0 -1.0038 -0.9418 -3.9800 H 0 0 -3.6740 -2.2898 -3.4101 H 0 0 -3.5431 3.0237 -1.5612 H 0 0 -3.4375 0.3352 1.0681 H 0 0 0.2612 3.0330 2.0745 H 0 0 -1.3307 -0.8079 1.5030 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 63 > 3.00091 > -12.12538 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6637 -2.7772 4.2097 N 0 0 0.0090 -2.1202 3.2242 C 0 0 2.0247 -2.7002 4.2558 C 0 0 0.5196 -1.3667 2.2325 N 0 0 2.6565 -1.9319 3.2651 C 0 0 1.8583 -1.3139 2.3117 C 0 0 3.9837 -1.6561 3.0397 N 0 0 3.9950 -0.8886 1.9719 C 0 0 2.7320 -0.6566 1.4877 N 0 0 2.7381 -3.3580 5.2399 N 0 0 -2.1592 0.0377 -4.8678 P 0 0 -2.5490 -0.9003 -3.6161 O 0 0 -3.8557 -0.9704 -2.6736 P 0 0 -4.0438 0.5212 -2.0936 O 0 0 -3.4336 1.2817 -0.8073 P 0 0 0.4350 0.7579 -0.6836 C 0 0 2 0 0 0 1.2818 -0.3529 -0.3502 O 0 0 0.7189 1.8253 0.3700 C 0 0 2 0 0 0 2.4489 0.1567 0.3161 C 0 0 1 0 0 0 2.1994 1.6319 0.6401 C 0 0 1 0 0 0 -1.0070 0.2838 -0.7743 C 0 0 -1.8460 1.3821 -1.0925 O 0 0 -3.9355 2.8038 -1.0320 O 0 0 -3.8303 0.6939 0.5157 O 0 0 -5.0721 -1.1170 -3.7292 O 0 0 -3.8151 -2.0468 -1.6277 O 0 0 -0.6364 -0.3681 -5.2239 O 0 0 -3.1047 -0.0305 -6.0316 O 0 0 -2.0080 1.5135 -4.2257 O 0 0 2.9668 2.4451 -0.2447 O 0 0 -0.0203 1.5631 1.5561 O 0 0 -1.0715 -2.2165 3.2362 H 0 0 4.8786 -0.4736 1.5057 H 0 0 2.2456 -3.9081 5.9303 H 0 0 3.7470 -3.3012 5.2725 H 0 0 0.7581 1.1293 -1.6655 H 0 0 0.4569 2.8261 0.0120 H 0 0 3.2954 0.0261 -0.3694 H 0 0 2.4912 1.8998 1.6608 H 0 0 -1.3276 -0.1880 0.1608 H 0 0 -1.0941 -0.4777 -1.5538 H 0 0 -3.8124 3.4517 -0.3059 H 0 0 -5.1629 -0.4506 -4.4432 H 0 0 -0.4743 -1.1758 -5.7561 H 0 0 -1.3965 1.6416 -3.4698 H 0 0 2.7232 2.2177 -1.1580 H 0 0 0.2449 2.2233 2.2187 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 64 > 3.00728 > -12.11901 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1137 -1.8219 5.4390 N 0 0 4.7090 -1.1363 4.4344 C 0 0 2.7814 -2.1011 5.3425 C 0 0 4.1626 -0.6646 3.2973 N 0 0 2.1153 -1.6512 4.1917 C 0 0 2.8550 -0.9622 3.2420 C 0 0 0.8042 -1.7599 3.7948 N 0 0 0.7464 -1.1488 2.6304 C 0 0 1.9636 -0.6522 2.2486 N 0 0 2.1298 -2.7967 6.3434 N 0 0 -6.2642 0.9623 -3.7905 P 0 0 -4.6571 1.0045 -3.9139 O 0 0 -3.5318 -0.1406 -3.7502 P 0 0 -2.1512 0.6826 -3.9000 O 0 0 -0.6049 0.2531 -3.7286 P 0 0 0.8051 0.8580 -0.6080 C 0 0 2 0 0 0 1.3690 -0.3217 -0.0046 O 0 0 0.8675 1.9359 0.4672 C 0 0 2 0 0 0 2.2780 0.0831 1.0343 C 0 0 1 0 0 0 2.1534 1.5990 1.1958 C 0 0 1 0 0 0 -0.5909 0.5370 -1.1197 C 0 0 -0.4896 -0.3483 -2.2323 O 0 0 -0.4692 -1.0573 -4.6669 O 0 0 0.3781 1.3411 -4.0528 O 0 0 -3.5868 -0.5015 -2.1759 O 0 0 -3.6700 -1.3138 -4.6748 O 0 0 -6.5622 0.3107 -2.3426 O 0 0 -6.9463 2.2781 -4.0282 O 0 0 -6.7047 -0.2025 -4.8218 O 0 0 3.2583 2.2383 0.5614 O 0 0 -0.2321 1.8123 1.3608 O 0 0 5.7681 -0.9418 4.5647 H 0 0 -0.1462 -1.0396 2.0296 H 0 0 2.6464 -3.1025 7.1567 H 0 0 1.1426 -3.0021 6.2719 H 0 0 1.4659 1.1161 -1.4444 H 0 0 0.8512 2.9385 0.0287 H 0 0 3.2843 -0.2215 0.7241 H 0 0 2.1521 1.9174 2.2432 H 0 0 -1.1224 1.4469 -1.4175 H 0 0 -1.1827 0.0190 -0.3585 H 0 0 -1.0806 -1.8102 -4.5204 H 0 0 -4.3110 -1.0748 -1.8459 H 0 0 -6.5033 0.8799 -1.5461 H 0 0 -6.3119 -1.0958 -4.7237 H 0 0 3.2988 1.9397 -0.3628 H 0 0 -0.1224 2.4865 2.0529 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 65 > 3.01496 > -12.11133 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2075 -4.3065 3.4541 N 0 0 2.3267 -4.1976 2.1095 C 0 0 1.6727 -3.2623 4.1511 C 0 0 1.9824 -3.1667 1.3139 N 0 0 1.2799 -2.1353 3.4131 C 0 0 1.4606 -2.1647 2.0383 C 0 0 0.7227 -0.9408 3.8010 N 0 0 0.5682 -0.2571 2.6869 C 0 0 0.9968 -0.9561 1.5906 N 0 0 1.5298 -3.3252 5.5244 N 0 0 -2.0514 -1.4867 -2.8954 P 0 0 -2.5413 0.0484 -2.9052 O 0 0 -3.9180 0.7363 -2.4213 P 0 0 -3.6609 2.3240 -2.5886 O 0 0 -2.3904 3.2229 -2.1460 P 0 0 0.3362 1.5433 -0.6818 C 0 0 2 0 0 0 -0.1277 0.3687 0.0095 O 0 0 1.8025 1.6873 -0.2966 C 0 0 2 0 0 0 0.9899 -0.5142 0.2064 C 0 0 1 0 0 0 2.2573 0.2438 -0.1939 C 0 0 1 0 0 0 -0.5553 2.7225 -0.3179 C 0 0 -1.8637 2.4686 -0.8167 O 0 0 -1.2855 2.8653 -3.2723 O 0 0 -2.6709 4.6873 -1.9814 O 0 0 -4.9612 0.3946 -3.6071 O 0 0 -4.3712 0.3247 -1.0508 O 0 0 -0.6068 -1.4609 -3.6178 O 0 0 -2.0564 -2.1441 -1.5461 O 0 0 -3.0017 -2.2060 -3.9873 O 0 0 2.7081 -0.2201 -1.4642 O 0 0 1.9234 2.3160 0.9734 O 0 0 2.7570 -5.0573 1.6073 H 0 0 0.1545 0.7399 2.6211 H 0 0 1.8241 -4.1555 6.0201 H 0 0 1.1305 -2.5507 6.0370 H 0 0 0.2456 1.3166 -1.7507 H 0 0 2.3544 2.2786 -1.0339 H 0 0 0.8203 -1.3994 -0.4175 H 0 0 3.0804 0.1006 0.5136 H 0 0 -0.1686 3.6587 -0.7336 H 0 0 -0.6484 2.8303 0.7671 H 0 0 -1.3623 3.2803 -4.1577 H 0 0 -4.7326 0.6478 -4.5267 H 0 0 0.1776 -1.1849 -3.0980 H 0 0 -3.0371 -1.8413 -4.8970 H 0 0 1.9821 -0.1237 -2.1030 H 0 0 2.8685 2.3347 1.2012 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 66 > 3.01777 > -12.10852 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8289 -3.7892 3.2067 N 0 0 1.1577 -2.8061 3.8522 C 0 0 2.2957 -3.5463 1.9477 C 0 0 0.8657 -1.5632 3.4229 N 0 0 2.0428 -2.2766 1.4058 C 0 0 1.3432 -1.3664 2.1841 C 0 0 2.3646 -1.7239 0.1898 N 0 0 1.8690 -0.5052 0.2258 C 0 0 1.2433 -0.2381 1.4135 N 0 0 2.9847 -4.5186 1.2474 N 0 0 -3.6884 -1.2291 -1.2893 P 0 0 -2.3419 -0.6027 -1.9227 O 0 0 -1.7878 -0.6338 -3.4392 P 0 0 -0.3616 0.1173 -3.3839 O 0 0 0.0220 1.6556 -3.0842 P 0 0 0.0926 2.9752 0.6339 C 0 0 2 0 0 0 1.1435 2.0992 1.0942 O 0 0 -1.2062 2.4428 1.2310 C 0 0 2 0 0 0 0.5596 0.9865 1.7927 C 0 0 1 0 0 0 -0.9171 0.9726 1.4365 C 0 0 1 0 0 0 0.1635 3.0678 -0.8896 C 0 0 -0.1592 1.8186 -1.4869 O 0 0 1.6251 1.6786 -3.2999 O 0 0 -0.7284 2.6548 -3.9165 O 0 0 -1.3816 -2.1826 -3.6637 O 0 0 -2.7393 -0.0883 -4.4640 O 0 0 -3.5703 -0.9597 0.2982 O 0 0 -4.9651 -0.7382 -1.9073 O 0 0 -3.4673 -2.8263 -1.4092 O 0 0 -1.7086 0.4255 2.4774 O 0 0 -2.3286 2.6536 0.3973 O 0 0 0.8089 -3.0548 4.8487 H 0 0 1.9360 0.2159 -0.5761 H 0 0 3.1458 -5.4213 1.6728 H 0 0 3.3292 -4.3362 0.3146 H 0 0 0.3030 3.9713 1.0405 H 0 0 -1.4048 2.9348 2.1912 H 0 0 0.7317 1.1388 2.8650 H 0 0 -1.1241 0.3979 0.5277 H 0 0 1.1780 3.3445 -1.1959 H 0 0 -0.5349 3.8243 -1.2616 H 0 0 2.1792 1.0335 -2.8118 H 0 0 -0.7596 -2.6047 -3.0337 H 0 0 -3.7976 -0.0720 0.6477 H 0 0 -2.6611 -3.2230 -1.0161 H 0 0 -1.5251 0.9211 3.2935 H 0 0 -3.0893 2.2153 0.8154 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 67 > 3.04668 > -12.07961 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8920 0.6626 5.2343 N 0 0 1.2259 1.0425 4.1188 C 0 0 2.4039 -0.6005 5.2927 C 0 0 0.9804 0.3316 3.0026 N 0 0 2.1988 -1.4263 4.1758 C 0 0 1.4991 -0.9022 3.0972 C 0 0 2.5781 -2.7224 3.9240 N 0 0 2.1229 -2.9824 2.7176 C 0 0 1.4637 -1.9104 2.1719 N 0 0 3.0950 -1.0347 6.4085 N 0 0 -1.7481 2.1208 -5.0387 P 0 0 -3.0591 1.2714 -4.6352 O 0 0 -3.2047 -0.2172 -4.0293 P 0 0 -2.8326 -0.0719 -2.4673 O 0 0 -3.5379 0.7141 -1.2473 P 0 0 -0.3074 -0.3021 -0.3558 C 0 0 2 0 0 0 -0.3070 -1.0925 0.8470 O 0 0 1.1629 -0.0574 -0.6725 C 0 0 2 0 0 0 0.8786 -1.9051 0.8415 C 0 0 1 0 0 0 1.8157 -1.3565 -0.2383 C 0 0 1 0 0 0 -1.1382 0.9536 -0.1363 C 0 0 -2.5112 0.5998 -0.0033 O 0 0 -3.4828 2.2684 -1.6911 O 0 0 -4.9239 0.2281 -0.9325 O 0 0 -4.8018 -0.4684 -4.0266 O 0 0 -2.4168 -1.2647 -4.7615 O 0 0 -0.9164 2.2943 -3.6657 O 0 0 -0.9523 1.5514 -6.1769 O 0 0 -2.3254 3.6055 -5.3140 O 0 0 1.8632 -2.2681 -1.3334 O 0 0 1.6701 1.0152 0.1113 O 0 0 0.8395 2.0559 4.1274 H 0 0 2.2422 -3.9188 2.1897 H 0 0 3.2246 -0.4092 7.1919 H 0 0 3.4754 -1.9706 6.4470 H 0 0 -0.7609 -0.9305 -1.1313 H 0 0 1.3086 0.1848 -1.7297 H 0 0 0.5655 -2.9342 0.6272 H 0 0 2.8427 -1.2238 0.1162 H 0 0 -1.0069 1.6571 -0.9621 H 0 0 -0.8550 1.4563 0.7939 H 0 0 -2.6297 2.6682 -1.9615 H 0 0 -5.3836 0.1798 -3.5755 H 0 0 -0.3602 1.5496 -3.3520 H 0 0 -2.8424 4.0502 -4.6089 H 0 0 0.9579 -2.4008 -1.6619 H 0 0 2.6185 1.0992 -0.0871 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 68 > 3.05563 > -12.07066 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0272 -2.7546 4.9113 N 0 0 3.4477 -1.4758 4.7636 C 0 0 2.2054 -3.2885 3.9621 C 0 0 3.1660 -0.6054 3.7749 N 0 0 1.8520 -2.4619 2.8847 C 0 0 2.3589 -1.1708 2.8635 C 0 0 1.0574 -2.6862 1.7868 N 0 0 1.0775 -1.5557 1.1134 C 0 0 1.8514 -0.6055 1.7232 N 0 0 1.7464 -4.5877 4.0717 N 0 0 -3.2965 -2.3519 -1.7607 P 0 0 -4.1573 -1.0084 -1.9819 O 0 0 -4.0058 0.2637 -2.9598 P 0 0 -2.6646 1.0129 -2.4609 O 0 0 -1.8617 2.2671 -3.0868 P 0 0 1.0289 1.8680 -0.4841 C 0 0 2 0 0 0 1.9487 0.8163 -0.1523 O 0 0 0.1485 2.0631 0.7472 C 0 0 2 0 0 0 2.0886 0.7593 1.2794 C 0 0 1 0 0 0 1.1089 1.7676 1.8825 C 0 0 1 0 0 0 0.2963 1.5173 -1.7703 C 0 0 -0.6317 2.5452 -2.0764 O 0 0 -1.1684 1.6583 -4.4153 O 0 0 -2.7205 3.4720 -3.3446 O 0 0 -3.5789 -0.3708 -4.3839 O 0 0 -5.2166 1.1495 -3.0176 O 0 0 -1.7540 -1.9058 -1.9322 O 0 0 -3.5902 -3.0798 -0.4809 O 0 0 -3.5844 -3.2290 -3.0879 O 0 0 1.8117 2.9520 2.2504 O 0 0 -0.9100 1.1130 0.7580 O 0 0 4.0985 -1.1043 5.5481 H 0 0 0.5513 -1.3752 0.1871 H 0 0 2.0230 -5.1516 4.8640 H 0 0 1.1324 -4.9774 3.3693 H 0 0 1.6224 2.7774 -0.6446 H 0 0 -0.2826 3.0687 0.7777 H 0 0 3.1322 0.9977 1.5153 H 0 0 0.6112 1.3922 2.7824 H 0 0 -0.2100 0.5510 -1.6840 H 0 0 1.0119 1.4260 -2.5947 H 0 0 -0.6168 0.8510 -4.3399 H 0 0 -2.7547 -0.8990 -4.4396 H 0 0 -1.3020 -1.4786 -1.1745 H 0 0 -3.4097 -2.8380 -3.9695 H 0 0 2.2896 3.2824 1.4711 H 0 0 -1.4128 1.2461 1.5796 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 69 > 3.09624 > -12.03005 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3455 -3.9177 1.4364 N 0 0 -0.2283 -2.7213 1.1694 C 0 0 1.7024 -3.9797 1.5550 C 0 0 0.3614 -1.5230 0.9945 N 0 0 2.4146 -2.7817 1.3872 C 0 0 1.6936 -1.6263 1.1163 C 0 0 3.7603 -2.5117 1.4436 N 0 0 3.8582 -1.2204 1.2145 C 0 0 2.6340 -0.6381 1.0061 N 0 0 2.3357 -5.1773 1.8303 N 0 0 -4.3468 -0.4041 -0.2154 P 0 0 -3.6119 0.2208 -1.5064 O 0 0 -2.6473 -0.4324 -2.6230 P 0 0 -2.0903 0.8466 -3.4312 O 0 0 -1.7256 2.3586 -3.0035 P 0 0 0.6913 2.1380 0.0782 C 0 0 2 0 0 0 1.4186 0.9411 -0.2546 O 0 0 0.6463 2.1461 1.6007 C 0 0 2 0 0 0 2.4363 0.7763 0.7474 C 0 0 1 0 0 0 2.0047 1.5797 1.9785 C 0 0 1 0 0 0 -0.6627 2.1257 -0.6127 C 0 0 -0.4512 2.2507 -2.0158 O 0 0 -1.0781 2.9612 -4.3592 O 0 0 -2.8835 3.1589 -2.4798 O 0 0 -1.3680 -0.9411 -1.7775 O 0 0 -3.2930 -1.4878 -3.4716 O 0 0 -5.3606 -1.5099 -0.8138 O 0 0 -3.4152 -0.9169 0.8430 O 0 0 -5.3265 0.7855 0.2709 O 0 0 2.9324 2.6381 2.2031 O 0 0 -0.3770 1.2750 2.0676 O 0 0 -1.3089 -2.7331 1.0844 H 0 0 4.7806 -0.6561 1.1892 H 0 0 1.7870 -6.0183 1.9463 H 0 0 3.3419 -5.2200 1.9182 H 0 0 1.2915 2.9790 -0.2928 H 0 0 0.4546 3.1500 1.9923 H 0 0 3.3728 1.1580 0.3220 H 0 0 1.9764 0.9761 2.8916 H 0 0 -1.2710 2.9692 -0.2716 H 0 0 -1.1996 1.1944 -0.4229 H 0 0 -0.3251 2.4887 -4.7735 H 0 0 -0.6748 -1.4647 -2.2326 H 0 0 -5.8442 -2.0951 -0.1927 H 0 0 -5.9568 1.1726 -0.3732 H 0 0 2.9555 3.1985 1.4089 H 0 0 -0.3400 1.2759 3.0393 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 70 > 3.13479 > -11.9915 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9018 -4.0737 -0.6556 N 0 0 1.3506 -2.9809 -1.3161 C 0 0 0.6902 -3.9845 0.6891 C 0 0 1.6303 -1.7577 -0.8271 N 0 0 0.9534 -2.7477 1.2975 C 0 0 1.4010 -1.7104 0.4948 C 0 0 0.8476 -2.3332 2.6007 N 0 0 1.2106 -1.0672 2.5899 C 0 0 1.5386 -0.6311 1.3356 N 0 0 0.2316 -5.0722 1.4079 N 0 0 -2.7655 -0.9751 0.3257 P 0 0 -1.6490 -0.6922 -0.8063 O 0 0 -1.8263 -0.4798 -2.3979 P 0 0 -2.5718 0.9434 -2.5289 O 0 0 -2.0655 2.4672 -2.6729 P 0 0 0.6019 2.4505 0.1830 C 0 0 2 0 0 0 1.0721 1.1244 -0.1183 O 0 0 0.7400 2.5925 1.6909 C 0 0 2 0 0 0 1.9786 0.6897 0.9180 C 0 0 1 0 0 0 2.0085 1.8082 1.9682 C 0 0 1 0 0 0 -0.8037 2.6226 -0.3724 C 0 0 -0.7167 2.5795 -1.7927 O 0 0 -1.5096 2.5233 -4.1916 O 0 0 -3.1111 3.5011 -2.3696 O 0 0 -0.3220 -0.1996 -2.9173 O 0 0 -2.5211 -1.6135 -3.0947 O 0 0 -1.9667 -0.9225 1.7266 O 0 0 -3.9671 -0.0774 0.2668 O 0 0 -3.1007 -2.5463 0.1454 O 0 0 3.1499 2.6382 1.7471 O 0 0 -0.3590 1.9756 2.3494 O 0 0 1.5030 -3.1084 -2.3824 H 0 0 1.2370 -0.4380 3.4676 H 0 0 0.0503 -5.9454 0.9320 H 0 0 0.0725 -5.0024 2.4038 H 0 0 1.2853 3.1382 -0.3309 H 0 0 0.7890 3.6436 1.9915 H 0 0 2.9667 0.5489 0.4630 H 0 0 2.0826 1.4561 2.9981 H 0 0 -1.2231 3.5898 -0.0793 H 0 0 -1.4695 1.8235 -0.0373 H 0 0 -0.8305 1.8727 -4.4702 H 0 0 0.2069 0.5031 -2.4829 H 0 0 -1.7455 -0.0489 2.1141 H 0 0 -2.3652 -3.1941 0.1825 H 0 0 3.1631 2.9086 0.8139 H 0 0 -0.1986 2.0404 3.3064 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 71 > 3.15621 > -11.97008 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.0234 -3.7716 2.0753 N 0 0 1.5433 -2.8860 1.1708 C 0 0 2.6889 -3.2965 3.1671 C 0 0 1.6267 -1.5421 1.1821 N 0 0 2.8291 -1.9037 3.2746 C 0 0 2.2871 -1.1141 2.2691 C 0 0 3.4312 -1.1238 4.2320 N 0 0 3.2617 0.1133 3.8192 C 0 0 2.5785 0.1734 2.6314 N 0 0 3.1992 -4.1609 4.1178 N 0 0 -5.7016 -0.6297 -3.4425 P 0 0 -4.2302 -0.1339 -3.0079 O 0 0 -2.9063 -0.9564 -2.5911 P 0 0 -1.8298 0.1777 -2.1956 O 0 0 -1.1223 1.3259 -3.0825 P 0 0 1.2494 1.9002 -0.0918 C 0 0 2 0 0 0 2.3394 1.1980 0.5221 O 0 0 0.1101 1.8423 0.9218 C 0 0 2 0 0 0 2.2494 1.4083 1.9411 C 0 0 1 0 0 0 0.8435 1.9332 2.2483 C 0 0 1 0 0 0 0.9520 1.2964 -1.4547 C 0 0 -0.0755 2.0465 -2.0844 O 0 0 -0.1961 0.5004 -4.1201 O 0 0 -2.0870 2.2696 -3.7417 O 0 0 -3.2945 -1.6118 -1.1652 O 0 0 -2.4280 -1.9405 -3.6183 O 0 0 -6.5618 0.7279 -3.6059 O 0 0 -5.7364 -1.5352 -4.6389 O 0 0 -6.3025 -1.2895 -2.0943 O 0 0 0.9273 3.2932 2.6681 O 0 0 -0.5656 0.5934 0.8407 O 0 0 1.0221 -3.3187 0.3237 H 0 0 3.6083 0.9997 4.3334 H 0 0 3.0802 -5.1580 4.0016 H 0 0 3.6934 -3.8066 4.9255 H 0 0 1.5629 2.9450 -0.2176 H 0 0 -0.6175 2.6431 0.7566 H 0 0 3.0235 2.1381 2.2089 H 0 0 0.3487 1.3775 3.0513 H 0 0 0.6771 0.2393 -1.3699 H 0 0 1.8464 1.3355 -2.0860 H 0 0 0.4390 -0.1620 -3.7743 H 0 0 -3.6062 -1.0250 -0.4437 H 0 0 -6.4688 1.2521 -4.4296 H 0 0 -6.3202 -0.7541 -1.2727 H 0 0 1.3549 3.8061 1.9614 H 0 0 -1.2475 0.5850 1.5338 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 72 > 3.17336 > -11.95293 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8937 -3.3006 5.1903 N 0 0 3.2658 -3.4046 3.8927 C 0 0 1.8386 -2.4956 5.5076 C 0 0 2.7283 -2.8063 2.8124 N 0 0 1.2054 -1.8247 4.4499 C 0 0 1.6942 -2.0279 3.1681 C 0 0 0.1406 -0.9565 4.4277 N 0 0 -0.0143 -0.6359 3.1602 C 0 0 0.8998 -1.2618 2.3563 N 0 0 1.4239 -2.3553 6.8183 N 0 0 -0.9735 -0.2115 -4.7708 P 0 0 -2.2508 -0.3308 -3.7939 O 0 0 -3.6160 0.5233 -3.6895 P 0 0 -3.1455 2.0374 -3.4014 O 0 0 -2.6822 2.8002 -2.0574 P 0 0 -0.1331 0.2192 -0.5717 C 0 0 2 0 0 0 -0.2527 -0.8842 0.3387 O 0 0 1.0302 1.0587 -0.0543 C 0 0 2 0 0 0 1.0412 -1.1373 0.9152 C 0 0 1 0 0 0 1.9711 0.0040 0.4957 C 0 0 1 0 0 0 -1.4702 0.9330 -0.6838 C 0 0 -1.3452 2.0413 -1.5602 O 0 0 -2.1132 4.2050 -2.6237 O 0 0 -3.7587 2.9521 -1.0217 O 0 0 -4.1476 0.5797 -5.2158 O 0 0 -4.6176 -0.0168 -2.7102 O 0 0 0.0878 -1.2840 -4.1937 O 0 0 -1.2767 -0.3687 -6.2325 O 0 0 -0.3103 1.2111 -4.3841 O 0 0 2.8506 -0.4510 -0.5296 O 0 0 0.5978 1.9067 1.0025 O 0 0 4.1105 -4.0572 3.6997 H 0 0 -0.7665 0.0400 2.7769 H 0 0 1.9088 -2.8539 7.5518 H 0 0 0.6407 -1.7596 7.0504 H 0 0 0.1364 -0.1974 -1.5502 H 0 0 1.4655 1.6770 -0.8456 H 0 0 1.3803 -2.1090 0.5375 H 0 0 2.5943 0.3699 1.3181 H 0 0 -1.8189 1.2803 0.2949 H 0 0 -2.2307 0.2411 -1.0594 H 0 0 -1.4185 4.1906 -3.3159 H 0 0 -3.5500 0.9227 -5.9136 H 0 0 -0.0271 -2.2322 -4.4162 H 0 0 -0.0661 1.3830 -3.4501 H 0 0 2.3166 -0.8251 -1.2507 H 0 0 1.3771 2.3886 1.3275 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 73 > 3.17608 > -11.95021 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5769 -3.1227 4.2724 N 0 0 4.1463 -2.4205 3.2642 C 0 0 2.2597 -2.9086 4.5576 C 0 0 3.5858 -1.4977 2.4587 N 0 0 1.5813 -1.9628 3.7739 C 0 0 2.2931 -1.3196 2.7722 C 0 0 0.2808 -1.5206 3.8013 N 0 0 0.2021 -0.6276 2.8377 C 0 0 1.3940 -0.4712 2.1821 N 0 0 1.6335 -3.6002 5.5773 N 0 0 -3.6796 0.0059 -6.0431 P 0 0 -2.8888 -0.9792 -5.0402 O 0 0 -1.9672 -0.6627 -3.7542 P 0 0 -2.9828 -0.0393 -2.6653 O 0 0 -2.7410 0.3872 -1.1272 P 0 0 0.2470 1.9943 0.0980 C 0 0 2 0 0 0 0.4809 0.5879 0.2957 O 0 0 0.9410 2.6946 1.2603 C 0 0 2 0 0 0 1.6793 0.4210 1.0707 C 0 0 1 0 0 0 2.1473 1.8095 1.5078 C 0 0 1 0 0 0 -1.2512 2.2379 -0.0076 C 0 0 -1.7242 1.6412 -1.2121 O 0 0 -4.1483 1.0620 -0.7038 O 0 0 -2.3005 -0.7392 -0.2371 O 0 0 -1.6323 -2.1301 -3.1640 O 0 0 -0.7598 0.1817 -4.0408 O 0 0 -4.2735 -0.9634 -7.1909 O 0 0 -4.6996 0.8912 -5.3882 O 0 0 -2.5008 0.8068 -6.8067 O 0 0 3.2358 2.2256 0.6867 O 0 0 0.1084 2.6950 2.4135 O 0 0 5.1947 -2.6308 3.0821 H 0 0 -0.6881 -0.0719 2.5766 H 0 0 2.1570 -4.2735 6.1198 H 0 0 0.6576 -3.4391 5.7865 H 0 0 0.7359 2.2516 -0.8500 H 0 0 1.1902 3.7305 1.0100 H 0 0 2.4133 -0.0827 0.4310 H 0 0 2.4959 1.8338 2.5452 H 0 0 -1.4672 3.3091 -0.0610 H 0 0 -1.7904 1.8134 0.8460 H 0 0 -4.5068 1.7915 -1.2526 H 0 0 -2.3742 -2.7356 -2.9519 H 0 0 -5.0950 -1.4675 -7.0087 H 0 0 -1.7997 0.2946 -7.2630 H 0 0 2.9578 2.1738 -0.2434 H 0 0 0.6116 3.1073 3.1364 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 74 > 3.19099 > -11.9353 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8806 -4.2420 2.6838 N 0 0 1.9913 -3.5892 2.2679 C 0 0 -0.3143 -3.5842 2.6568 C 0 0 2.1049 -2.3279 1.8099 N 0 0 -0.3047 -2.2593 2.1941 C 0 0 0.9100 -1.7164 1.8019 C 0 0 -1.3152 -1.3429 2.0380 N 0 0 -0.7302 -0.2683 1.5537 C 0 0 0.6195 -0.4388 1.3996 N 0 0 -1.4767 -4.2089 3.0680 N 0 0 -0.5372 -1.8293 -2.6501 P 0 0 -1.4408 -1.0494 -1.5640 O 0 0 -2.8856 -0.3386 -1.6583 P 0 0 -2.6036 1.1643 -2.1781 O 0 0 -2.3257 2.5342 -1.3662 P 0 0 1.5522 1.9186 -1.0250 C 0 0 2 0 0 0 1.3654 0.5647 -0.5677 O 0 0 1.9873 2.7323 0.1922 C 0 0 2 0 0 0 1.5628 0.5153 0.8532 C 0 0 1 0 0 0 1.4314 1.9442 1.3605 C 0 0 1 0 0 0 0.2792 2.3643 -1.7401 C 0 0 -0.8059 2.4397 -0.8273 O 0 0 -2.2838 3.6590 -2.5284 O 0 0 -3.3370 2.8164 -0.2918 O 0 0 -3.5830 -1.0452 -2.9355 O 0 0 -3.7012 -0.4160 -0.4001 O 0 0 0.8542 -2.0896 -1.8715 O 0 0 -1.1699 -3.0548 -3.2407 O 0 0 -0.1562 -0.6851 -3.7254 O 0 0 2.1839 2.1555 2.5432 O 0 0 1.5090 4.0628 0.1702 O 0 0 2.9124 -4.1604 2.3099 H 0 0 -1.2399 0.6483 1.2922 H 0 0 -1.4419 -5.1649 3.3944 H 0 0 -2.3609 -3.7192 3.0463 H 0 0 2.3636 1.9015 -1.7619 H 0 0 3.0826 2.7728 0.2411 H 0 0 2.5728 0.1298 1.0382 H 0 0 0.4009 2.2445 1.5720 H 0 0 0.0246 1.6506 -2.5280 H 0 0 0.4242 3.3496 -2.1942 H 0 0 -1.6889 3.5330 -3.2978 H 0 0 -3.1216 -1.0237 -3.8008 H 0 0 0.9032 -2.8209 -1.2197 H 0 0 0.3203 -0.9432 -4.5429 H 0 0 3.1077 1.9095 2.3664 H 0 0 1.7514 4.4744 1.0172 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 75 > 3.19757 > -11.92872 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5812 -3.0919 4.3049 N 0 0 3.0508 -1.9042 4.6815 C 0 0 3.6312 -3.3950 2.9754 C 0 0 2.5408 -0.9263 3.9084 N 0 0 3.1224 -2.4395 2.0823 C 0 0 2.6104 -1.2642 2.6115 C 0 0 3.0219 -2.4349 0.7123 N 0 0 2.4580 -1.2835 0.4138 C 0 0 2.1916 -0.5360 1.5291 N 0 0 4.1617 -4.5952 2.5411 N 0 0 -4.0161 1.9700 -4.2679 P 0 0 -4.2955 0.4647 -3.7589 O 0 0 -4.2190 -0.2124 -2.2966 P 0 0 -2.7186 0.0780 -1.7814 O 0 0 -1.2965 -0.5091 -2.2706 P 0 0 0.5570 2.1150 -0.0573 C 0 0 2 0 0 0 1.7811 1.4661 0.3446 O 0 0 -0.4072 1.9736 1.1165 C 0 0 2 0 0 0 1.5633 0.7728 1.5863 C 0 0 1 0 0 0 0.0584 0.7040 1.7953 C 0 0 1 0 0 0 0.0983 1.5259 -1.3910 C 0 0 -0.2415 0.1541 -1.2418 O 0 0 -1.3465 -2.0517 -1.7881 O 0 0 -0.9806 -0.3153 -3.7245 O 0 0 -5.1268 0.7555 -1.3731 O 0 0 -4.6223 -1.6578 -2.2586 O 0 0 -5.2393 2.8408 -3.6721 O 0 0 -2.6532 2.5010 -3.9320 O 0 0 -4.3402 1.8988 -5.8496 O 0 0 -0.2880 0.6915 3.1701 O 0 0 -1.7616 1.9025 0.7176 O 0 0 3.0356 -1.7170 5.7498 H 0 0 2.2249 -0.9488 -0.5875 H 0 0 4.5186 -5.2578 3.2159 H 0 0 4.1952 -4.8170 1.5553 H 0 0 0.7881 3.1741 -0.2198 H 0 0 -0.3013 2.8315 1.7919 H 0 0 2.0696 1.3411 2.3759 H 0 0 -0.3941 -0.1822 1.3369 H 0 0 0.9064 1.5837 -2.1273 H 0 0 -0.7634 2.0821 -1.7738 H 0 0 -1.8676 -2.6950 -2.3142 H 0 0 -4.9194 1.7137 -1.3440 H 0 0 -5.2180 3.8165 -3.7706 H 0 0 -5.2141 1.5606 -6.1392 H 0 0 0.1179 1.4664 3.5945 H 0 0 -2.2904 1.7139 1.5116 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 76 > 3.21761 > -11.90868 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3191 -3.0725 4.4179 N 0 0 3.0110 -1.9118 4.3307 C 0 0 1.3951 -3.3590 3.4552 C 0 0 2.9242 -0.9484 3.3937 N 0 0 1.2276 -2.4163 2.4288 C 0 0 2.0075 -1.2700 2.4675 C 0 0 0.3978 -2.3976 1.3336 N 0 0 0.6633 -1.2630 0.7214 C 0 0 1.6332 -0.5447 1.3671 N 0 0 0.6624 -4.5302 3.5030 N 0 0 -3.2671 -2.4363 -2.6244 P 0 0 -3.8388 -1.0120 -3.1201 O 0 0 -3.1191 0.2739 -3.7770 P 0 0 -2.0296 0.7472 -2.6853 O 0 0 -2.2073 1.4977 -1.2669 P 0 0 1.6376 2.2730 -0.7195 C 0 0 2 0 0 0 2.0678 0.9263 -0.4281 O 0 0 1.6111 3.0152 0.6136 C 0 0 2 0 0 0 2.1570 0.7585 0.9973 C 0 0 1 0 0 0 1.3865 1.9101 1.6224 C 0 0 1 0 0 0 0.3233 2.2110 -1.4978 C 0 0 -0.7128 1.6822 -0.6819 O 0 0 -2.6702 2.9912 -1.6804 O 0 0 -3.1513 0.8111 -0.3220 O 0 0 -2.2151 -0.3534 -4.9617 O 0 0 -4.0607 1.3532 -4.2262 O 0 0 -4.5258 -3.1594 -1.9154 O 0 0 -2.6023 -3.2586 -3.6898 O 0 0 -2.3043 -2.0667 -1.3798 O 0 0 1.8946 2.2575 2.8993 O 0 0 0.6073 4.0087 0.6768 O 0 0 3.7312 -1.7359 5.1227 H 0 0 0.1840 -0.9187 -0.1841 H 0 0 0.8115 -5.1825 4.2606 H 0 0 -0.0230 -4.7393 2.7898 H 0 0 2.3947 2.7197 -1.3743 H 0 0 2.5776 3.5046 0.7871 H 0 0 3.2200 0.7724 1.2666 H 0 0 0.3195 1.6916 1.7421 H 0 0 0.4416 1.5577 -2.3683 H 0 0 0.0391 3.2103 -1.8403 H 0 0 -2.1388 3.4972 -2.3307 H 0 0 -1.5702 -1.0595 -4.7437 H 0 0 -5.1980 -3.5996 -2.4779 H 0 0 -2.6729 -1.5501 -0.6320 H 0 0 2.8445 2.4437 2.8091 H 0 0 0.6051 4.3636 1.5823 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 77 > 3.23269 > -11.8936 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8306 -3.4651 3.6875 N 0 0 2.5675 -2.3447 3.8768 C 0 0 0.9808 -3.5177 2.6211 C 0 0 2.5923 -1.2175 3.1391 N 0 0 0.9326 -2.3908 1.7856 C 0 0 1.7451 -1.3124 2.1025 C 0 0 0.2005 -2.1261 0.6543 N 0 0 0.5563 -0.9114 0.2927 C 0 0 1.4874 -0.3723 1.1386 N 0 0 0.2061 -4.6382 2.3866 N 0 0 -3.0222 -2.6510 -2.3801 P 0 0 -3.7928 -1.2335 -2.3672 O 0 0 -3.3372 0.2294 -1.8615 P 0 0 -2.2051 0.6903 -2.9140 O 0 0 -1.3282 2.0407 -3.0136 P 0 0 1.3875 2.7517 -0.2399 C 0 0 2 0 0 0 1.9932 1.4461 -0.2769 O 0 0 0.5995 2.8107 1.0666 C 0 0 2 0 0 0 2.1031 0.9447 1.0673 C 0 0 1 0 0 0 1.4503 1.9685 1.9974 C 0 0 1 0 0 0 0.6158 2.9899 -1.5324 C 0 0 -0.3709 1.9855 -1.7156 O 0 0 -0.3295 1.7372 -4.2489 O 0 0 -2.1359 3.2976 -3.1593 O 0 0 -4.6006 1.1668 -2.2333 O 0 0 -2.9204 0.2917 -0.4210 O 0 0 -2.5925 -2.9117 -0.8449 O 0 0 -3.7908 -3.7781 -3.0069 O 0 0 -1.6157 -2.3285 -3.1099 O 0 0 2.4596 2.7728 2.6027 O 0 0 -0.6823 2.2141 0.9351 O 0 0 3.2251 -2.3582 4.7392 H 0 0 0.1688 -0.3860 -0.5677 H 0 0 0.2690 -5.4290 3.0131 H 0 0 -0.4231 -4.6744 1.5958 H 0 0 2.2124 3.4743 -0.1919 H 0 0 0.4675 3.8448 1.4001 H 0 0 3.1701 0.8076 1.2791 H 0 0 0.8757 1.5064 2.8067 H 0 0 1.3024 2.9436 -2.3838 H 0 0 0.1353 3.9731 -1.5178 H 0 0 0.2155 0.9221 -4.2259 H 0 0 -4.9250 1.1786 -3.1589 H 0 0 -3.2592 -3.2660 -0.2191 H 0 0 -1.0463 -1.6175 -2.7464 H 0 0 3.0219 3.1437 1.9020 H 0 0 -1.1152 2.2553 1.8049 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 78 > 3.23839 > -11.8879 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.2948 -2.0443 5.3705 N 0 0 4.8246 -1.5454 4.2284 C 0 0 2.9382 -2.1509 5.4714 C 0 0 4.1879 -1.1170 3.1212 N 0 0 2.1799 -1.7312 4.3679 C 0 0 2.8590 -1.2417 3.2622 C 0 0 0.8236 -1.7050 4.1514 N 0 0 0.6794 -1.2086 2.9410 C 0 0 1.8827 -0.9140 2.3582 N 0 0 2.3491 -2.6518 6.6169 N 0 0 -4.6620 -1.3716 -5.3094 P 0 0 -3.2041 -0.7599 -4.9895 O 0 0 -2.7688 0.6448 -4.3244 P 0 0 -3.3377 0.5721 -2.8170 O 0 0 -3.1399 1.5228 -1.5288 P 0 0 0.4784 0.4830 -0.4127 C 0 0 2 0 0 0 1.0160 -0.7095 0.1798 O 0 0 0.8734 1.6334 0.5095 C 0 0 2 0 0 0 2.1126 -0.3485 1.0380 C 0 0 1 0 0 0 2.2169 1.1774 1.0433 C 0 0 1 0 0 0 -1.0134 0.3004 -0.6420 C 0 0 -1.5563 1.4833 -1.2070 O 0 0 -3.3631 3.0130 -2.1159 O 0 0 -4.0289 1.1843 -0.3668 O 0 0 -1.1694 0.4915 -4.1470 O 0 0 -3.1934 1.8581 -5.0996 O 0 0 -4.3663 -2.7516 -6.0953 O 0 0 -5.5644 -1.5164 -4.1188 O 0 0 -5.2422 -0.4024 -6.4660 O 0 0 3.2594 1.5871 0.1615 O 0 0 -0.0487 1.7514 1.5858 O 0 0 5.9071 -1.4833 4.2038 H 0 0 -0.2683 -1.0439 2.4469 H 0 0 2.9299 -2.9436 7.3910 H 0 0 1.3435 -2.7279 6.6885 H 0 0 0.9792 0.6158 -1.3803 H 0 0 0.9062 2.5858 -0.0287 H 0 0 3.0132 -0.8266 0.6357 H 0 0 2.4494 1.5851 2.0323 H 0 0 -1.5324 0.0633 0.2935 H 0 0 -1.1875 -0.5427 -1.3197 H 0 0 -2.8231 3.3084 -2.8796 H 0 0 -0.8171 -0.2893 -3.6696 H 0 0 -4.1144 -3.5465 -5.5789 H 0 0 -4.7160 -0.2719 -7.2835 H 0 0 3.0971 1.1941 -0.7126 H 0 0 0.2707 2.4633 2.1662 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 79 > 3.27409 > -11.8522 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9528 -1.8598 5.8111 N 0 0 3.5327 -2.7759 4.9064 C 0 0 3.5372 -0.5671 5.6754 C 0 0 2.7268 -2.6002 3.8413 N 0 0 2.6932 -0.2771 4.5923 C 0 0 2.3415 -1.3181 3.7460 C 0 0 2.1143 0.8978 4.1775 N 0 0 1.4269 0.5800 3.1010 C 0 0 1.5271 -0.7519 2.8003 N 0 0 3.9377 0.4052 6.5726 N 0 0 -4.1799 -0.3729 -5.9418 P 0 0 -3.7489 0.5407 -4.6848 O 0 0 -3.8969 0.2954 -3.0970 P 0 0 -3.3419 1.6500 -2.4181 O 0 0 -1.8587 2.2847 -2.3484 P 0 0 -0.2505 -0.4920 -0.0979 C 0 0 2 0 0 0 -0.2960 -0.7701 1.3104 O 0 0 1.2260 -0.4864 -0.4828 C 0 0 2 0 0 0 0.9117 -1.4562 1.6862 C 0 0 1 0 0 0 1.8085 -1.5306 0.4493 C 0 0 1 0 0 0 -1.0176 0.7894 -0.3826 C 0 0 -0.9217 1.1056 -1.7622 O 0 0 -1.4104 2.3763 -3.8995 O 0 0 -1.7750 3.5889 -1.6090 O 0 0 -5.4924 0.3789 -2.8495 O 0 0 -3.2565 -0.9663 -2.5959 O 0 0 -3.1930 -1.6505 -5.8858 O 0 0 -5.6399 -0.7141 -6.0059 O 0 0 -3.6379 0.4595 -7.2173 O 0 0 1.7031 -2.8249 -0.1392 O 0 0 1.8099 0.7798 -0.2035 O 0 0 3.8947 -3.7866 5.0615 H 0 0 0.8456 1.2731 2.5083 H 0 0 4.5478 0.1576 7.3395 H 0 0 3.6238 1.3609 6.4708 H 0 0 -0.7458 -1.3285 -0.6075 H 0 0 1.3647 -0.7094 -1.5454 H 0 0 0.6229 -2.4481 2.0523 H 0 0 2.8657 -1.3635 0.6787 H 0 0 -0.6312 1.6255 0.2108 H 0 0 -2.0699 0.6629 -0.1028 H 0 0 -1.4405 1.5650 -4.4500 H 0 0 -5.9775 1.1739 -3.1570 H 0 0 -3.3841 -2.3699 -5.2469 H 0 0 -2.6907 0.7118 -7.2509 H 0 0 0.7635 -3.0177 -0.2966 H 0 0 2.7548 0.7199 -0.4251 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 80 > 3.29454 > -11.83175 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1624 -1.6503 4.3075 N 0 0 -0.4747 -0.5391 3.6009 C 0 0 0.8697 -2.4313 3.8765 C 0 0 0.1050 -0.0626 2.4837 N 0 0 1.5425 -2.0200 2.7153 C 0 0 1.1140 -0.8558 2.0916 C 0 0 2.6000 -2.5733 2.0347 N 0 0 2.8118 -1.7654 1.0189 C 0 0 1.9374 -0.7085 1.0078 N 0 0 1.2258 -3.5762 4.5647 N 0 0 -3.5046 -1.0811 -4.4367 P 0 0 -3.0074 -1.4843 -2.9561 O 0 0 -1.5806 -1.2888 -2.2289 P 0 0 -1.5200 0.2721 -1.8325 O 0 0 -2.4830 1.2140 -0.9456 P 0 0 0.6333 2.2528 -0.2653 C 0 0 2 0 0 0 0.5986 0.8182 -0.1808 O 0 0 1.8233 2.6629 0.5954 C 0 0 2 0 0 0 1.9383 0.3377 -0.0007 C 0 0 1 0 0 0 2.8154 1.5395 0.3546 C 0 0 1 0 0 0 -0.7103 2.8208 0.1744 C 0 0 -1.6992 2.6250 -0.8355 O 0 0 -3.7031 1.5492 -1.9525 O 0 0 -2.9173 0.6182 0.3627 O 0 0 -1.7738 -2.0378 -0.8087 O 0 0 -0.4022 -1.7740 -3.0219 O 0 0 -5.0316 -1.6016 -4.5140 O 0 0 -3.3190 0.3631 -4.8019 O 0 0 -2.7130 -2.1121 -5.3982 O 0 0 3.6549 1.8575 -0.7527 O 0 0 1.4589 2.6855 1.9703 O 0 0 -1.3025 0.0444 3.9888 H 0 0 3.5771 -1.8912 0.2651 H 0 0 0.7132 -3.8396 5.3953 H 0 0 1.9928 -4.1529 4.2463 H 0 0 0.8190 2.4978 -1.3185 H 0 0 2.1939 3.6545 0.3169 H 0 0 2.2452 -0.1320 -0.9433 H 0 0 3.4686 1.3501 1.2124 H 0 0 -0.6302 3.9015 0.3279 H 0 0 -1.0618 2.3673 1.1065 H 0 0 -3.4996 1.9323 -2.8324 H 0 0 -2.5245 -1.7781 -0.2336 H 0 0 -5.7372 -1.0661 -4.0926 H 0 0 -2.7918 -3.0746 -5.2259 H 0 0 3.0922 2.0191 -1.5289 H 0 0 2.2549 2.9170 2.4788 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 81 > 3.31852 > -11.80777 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5107 -3.1317 1.5766 N 0 0 3.5490 -2.5669 0.8098 C 0 0 4.7997 -2.5679 2.7845 C 0 0 2.7969 -1.4807 1.0680 N 0 0 4.0689 -1.4259 3.1490 C 0 0 3.1098 -0.9548 2.2623 C 0 0 4.1174 -0.6382 4.2736 N 0 0 3.2071 0.2909 4.0792 C 0 0 2.5702 0.1456 2.8726 N 0 0 5.7733 -3.1087 3.6036 N 0 0 -6.8620 0.2955 -3.6299 P 0 0 -5.3045 -0.0923 -3.4692 O 0 0 -4.0263 0.7941 -3.0339 P 0 0 -2.7924 -0.2342 -3.1983 O 0 0 -1.2012 -0.0041 -3.0484 P 0 0 0.2587 1.0400 0.4432 C 0 0 2 0 0 0 1.5885 1.1432 0.9736 O 0 0 -0.5069 0.1491 1.4180 C 0 0 2 0 0 0 1.5087 1.0207 2.4034 C 0 0 1 0 0 0 0.1042 0.5226 2.7553 C 0 0 1 0 0 0 0.3214 0.5605 -0.9984 C 0 0 -0.9965 0.3839 -1.4932 O 0 0 -0.6009 -1.5018 -3.1608 O 0 0 -0.6228 0.9742 -4.0295 O 0 0 -3.8364 1.8111 -4.2759 O 0 0 -4.1418 1.4490 -1.6892 O 0 0 -7.5636 -1.0422 -4.2034 O 0 0 -7.5053 0.8529 -2.3935 O 0 0 -6.8841 1.2993 -4.8970 O 0 0 -0.6373 1.5841 3.3522 O 0 0 -0.2518 -1.2282 1.1742 O 0 0 3.3601 -3.0564 -0.1396 H 0 0 2.9649 1.0879 4.7695 H 0 0 6.2779 -3.9315 3.3033 H 0 0 5.9852 -2.6890 4.4987 H 0 0 -0.1784 2.0472 0.4661 H 0 0 -1.5878 0.3183 1.3721 H 0 0 1.7081 2.0143 2.8241 H 0 0 0.1118 -0.3075 3.4699 H 0 0 0.8781 -0.3796 -1.0823 H 0 0 0.8501 1.2968 -1.6142 H 0 0 -0.9476 -2.1967 -2.5617 H 0 0 -3.1516 2.5106 -4.2134 H 0 0 -7.7808 -1.7678 -3.5801 H 0 0 -6.4888 1.0018 -5.7439 H 0 0 -0.6501 2.3346 2.7344 H 0 0 -0.7049 -1.4692 0.3484 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 82 > 3.33929 > -11.787 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3353 -2.5106 4.7868 N 0 0 2.8217 -1.2547 4.6464 C 0 0 1.5864 -3.0402 3.7767 C 0 0 2.6720 -0.4047 3.6127 N 0 0 1.3721 -2.2330 2.6490 C 0 0 1.9312 -0.9638 2.6434 C 0 0 0.6800 -2.4602 1.4849 N 0 0 0.8126 -1.3528 0.7862 C 0 0 1.5572 -0.4123 1.4458 N 0 0 1.0650 -4.3166 3.8738 N 0 0 -3.0315 -0.2254 -5.2020 P 0 0 -3.4499 -1.0532 -3.8822 O 0 0 -2.5598 -1.8993 -2.8358 P 0 0 -1.8535 -0.7932 -1.8991 O 0 0 -2.4489 0.3464 -0.9234 P 0 0 1.0233 2.2054 -0.7820 C 0 0 2 0 0 0 1.7418 1.0033 -0.4368 O 0 0 0.9622 3.0412 0.4905 C 0 0 2 0 0 0 1.8920 0.9284 0.9926 C 0 0 1 0 0 0 0.9937 2.0020 1.5909 C 0 0 1 0 0 0 -0.3117 1.8150 -1.4188 C 0 0 -1.1717 1.2193 -0.4569 O 0 0 -3.2724 1.3254 -1.9124 O 0 0 -3.2655 -0.1915 0.2167 O 0 0 -3.6605 -2.5789 -1.8661 O 0 0 -1.6109 -2.8735 -3.4713 O 0 0 -1.9854 0.8941 -4.6906 O 0 0 -2.5325 -1.0644 -6.3422 O 0 0 -4.3559 0.6355 -5.5463 O 0 0 1.5314 2.5351 2.7906 O 0 0 -0.1877 3.8602 0.5593 O 0 0 3.4100 -0.8852 5.4792 H 0 0 0.3916 -1.1870 -0.1954 H 0 0 1.2373 -4.8659 4.7048 H 0 0 0.5087 -4.7043 3.1238 H 0 0 1.6152 2.7282 -1.5420 H 0 0 1.8426 3.6927 0.5519 H 0 0 2.9517 1.0897 1.2245 H 0 0 -0.0115 1.6332 1.8222 H 0 0 -0.1363 1.1011 -2.2295 H 0 0 -0.8106 2.6984 -1.8291 H 0 0 -2.8240 1.6959 -2.7018 H 0 0 -4.3163 -2.0047 -1.4163 H 0 0 -1.0501 0.6365 -4.5462 H 0 0 -4.7359 1.2171 -4.8538 H 0 0 2.4253 2.8681 2.6020 H 0 0 -0.1870 4.2902 1.4315 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 83 > 3.36824 > -11.75805 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3864 -4.2181 3.5997 N 0 0 2.9997 -3.8490 2.4503 C 0 0 1.3582 -3.4532 4.0687 C 0 0 2.7382 -2.7917 1.6580 N 0 0 1.0062 -2.3232 3.3147 C 0 0 1.7216 -2.0693 2.1539 C 0 0 0.0409 -1.3641 3.5059 N 0 0 0.1644 -0.5452 2.4829 C 0 0 1.1653 -0.9315 1.6324 N 0 0 0.7007 -3.7892 5.2371 N 0 0 -1.5803 -1.0271 -3.3281 P 0 0 -3.1043 -0.6131 -3.6434 O 0 0 -4.1318 0.4150 -2.9472 P 0 0 -3.4706 1.8775 -3.1202 O 0 0 -2.6999 2.8198 -2.0584 P 0 0 0.7341 1.6536 -0.6049 C 0 0 2 0 0 0 0.4173 0.3054 -0.2153 O 0 0 1.8074 2.1144 0.3729 C 0 0 2 0 0 0 1.5767 -0.2755 0.4034 C 0 0 1 0 0 0 2.5984 0.8430 0.6178 C 0 0 1 0 0 0 -0.5423 2.4797 -0.6123 C 0 0 -1.3906 1.9754 -1.6381 O 0 0 -2.1113 4.0110 -2.9802 O 0 0 -3.5541 3.2849 -0.9143 O 0 0 -5.3702 0.4465 -3.9872 O 0 0 -4.5206 0.0615 -1.5411 O 0 0 -1.3722 -2.4324 -4.0981 O 0 0 -0.5526 0.0132 -3.6651 O 0 0 -1.6073 -1.4614 -1.7714 O 0 0 3.6430 0.7240 -0.3450 O 0 0 1.2166 2.5481 1.5918 O 0 0 3.8102 -4.4927 2.1256 H 0 0 -0.4430 0.3332 2.3123 H 0 0 0.9852 -4.6112 5.7522 H 0 0 -0.0615 -3.2212 5.5816 H 0 0 1.1437 1.5892 -1.6208 H 0 0 2.3990 2.9370 -0.0409 H 0 0 1.9499 -1.0536 -0.2726 H 0 0 3.0648 0.8088 1.6077 H 0 0 -0.3215 3.5331 -0.8114 H 0 0 -1.0825 2.3906 0.3355 H 0 0 -1.5619 3.7792 -3.7590 H 0 0 -5.1937 0.6675 -4.9263 H 0 0 -1.1964 -2.4224 -5.0629 H 0 0 -2.2400 -2.1530 -1.4830 H 0 0 3.2455 0.7202 -1.2321 H 0 0 1.9392 2.7847 2.1981 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 84 > 3.38833 > -11.73796 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1752 -2.6211 2.9024 N 0 0 -0.5094 -1.6039 2.0748 C 0 0 1.1441 -2.8387 3.1714 C 0 0 0.2992 -0.7308 1.4455 N 0 0 2.0723 -1.9814 2.5596 C 0 0 1.5865 -0.9778 1.7320 C 0 0 3.4438 -1.9364 2.6231 N 0 0 3.7871 -0.9283 1.8517 C 0 0 2.6978 -0.3142 1.2865 N 0 0 1.5359 -3.8627 4.0135 N 0 0 -3.8529 -1.7960 -4.3835 P 0 0 -3.8291 -2.0501 -2.7910 O 0 0 -2.8665 -1.4908 -1.6234 P 0 0 -3.1793 0.0909 -1.5538 O 0 0 -2.6225 1.2336 -0.5594 P 0 0 1.1893 2.1695 -0.6883 C 0 0 2 0 0 0 1.6906 0.8218 -0.5323 O 0 0 2.1817 3.0736 0.0361 C 0 0 2 0 0 0 2.7810 0.8360 0.4042 C 0 0 1 0 0 0 2.7081 2.1689 1.1304 C 0 0 1 0 0 0 -0.2383 2.2287 -0.1499 C 0 0 -1.0484 1.3386 -0.9108 O 0 0 -3.2464 2.5932 -1.1741 O 0 0 -2.9426 1.0036 0.8893 O 0 0 -3.5428 -2.0697 -0.2740 O 0 0 -1.4148 -1.8362 -1.7864 O 0 0 -2.3490 -2.1104 -4.8825 O 0 0 -4.9203 -2.5488 -5.1236 O 0 0 -3.9649 -0.1890 -4.5247 O 0 0 3.9766 2.5921 1.5974 O 0 0 1.5942 4.2495 0.5551 O 0 0 -1.5713 -1.4763 1.8965 H 0 0 4.7996 -0.5956 1.6668 H 0 0 0.8364 -4.4588 4.4344 H 0 0 2.5143 -4.0203 4.2143 H 0 0 1.1758 2.3877 -1.7622 H 0 0 2.9902 3.3697 -0.6437 H 0 0 3.7103 0.7321 -0.1700 H 0 0 2.0246 2.1475 1.9874 H 0 0 -0.6505 3.2383 -0.2425 H 0 0 -0.2806 1.9203 0.8990 H 0 0 -3.0934 2.7986 -2.1208 H 0 0 -4.4894 -1.8809 -0.0999 H 0 0 -2.0805 -3.0439 -5.0193 H 0 0 -3.2950 0.3735 -4.0810 H 0 0 4.5880 2.6184 0.8419 H 0 0 2.2724 4.7073 1.0808 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 85 > 3.41406 > -11.71223 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2964 -3.7607 1.4784 N 0 0 -0.2419 -2.6311 0.9626 C 0 0 1.5237 -3.6897 2.0688 C 0 0 0.2721 -1.3867 0.9413 N 0 0 2.1476 -2.4327 2.0997 C 0 0 1.4771 -1.3584 1.5306 C 0 0 3.3589 -2.0327 2.6098 N 0 0 3.4265 -0.7440 2.3561 C 0 0 2.3120 -0.2871 1.7002 N 0 0 2.1163 -4.8164 2.6078 N 0 0 -4.1752 -0.8307 -1.0808 P 0 0 -3.0111 -0.4166 -2.1200 O 0 0 -2.9496 0.7289 -3.2544 P 0 0 -1.4802 0.6125 -3.8976 O 0 0 0.0308 0.6979 -3.3426 P 0 0 0.5131 2.1786 0.0039 C 0 0 2 0 0 0 1.4697 1.1044 0.0022 O 0 0 0.0133 2.2597 1.4415 C 0 0 2 0 0 0 2.1138 1.0906 1.2859 C 0 0 1 0 0 0 1.2525 1.9136 2.2482 C 0 0 1 0 0 0 -0.5558 1.9032 -1.0435 C 0 0 0.0523 1.9582 -2.3299 O 0 0 0.1730 -0.6103 -2.4018 O 0 0 1.0586 0.7720 -4.4358 O 0 0 -3.9084 0.1504 -4.4218 O 0 0 -3.3241 2.1043 -2.7849 O 0 0 -5.4959 -1.0239 -1.9906 O 0 0 -3.8417 -2.0129 -0.2186 O 0 0 -4.4709 0.5338 -0.2665 O 0 0 1.9494 3.1038 2.6073 O 0 0 -0.9930 1.2816 1.6738 O 0 0 -1.2177 -2.7466 0.5043 H 0 0 4.2507 -0.0950 2.6200 H 0 0 1.6334 -5.7037 2.5648 H 0 0 3.0282 -4.7627 3.0409 H 0 0 1.0704 3.0861 -0.2596 H 0 0 -0.4044 3.2464 1.6644 H 0 0 3.1099 1.5305 1.1533 H 0 0 1.0257 1.3797 3.1768 H 0 0 -1.3310 2.6732 -1.0044 H 0 0 -1.0217 0.9272 -0.8894 H 0 0 1.0654 -0.8780 -2.0946 H 0 0 -3.7330 -0.7464 -4.7775 H 0 0 -6.3053 -1.3927 -1.5778 H 0 0 -4.7047 1.3436 -0.7680 H 0 0 2.1476 3.6003 1.7952 H 0 0 -1.2351 1.3287 2.6143 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 86 > 3.42421 > -11.70208 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2319 -1.3827 4.8609 N 0 0 -0.5376 -0.5082 3.8743 C 0 0 0.8350 -2.2154 4.6898 C 0 0 0.0796 -0.3239 2.6922 N 0 0 1.5471 -2.1040 3.4849 C 0 0 1.1213 -1.1594 2.5601 C 0 0 2.6453 -2.7821 3.0143 N 0 0 2.8853 -2.2616 1.8305 C 0 0 1.9897 -1.2734 1.5078 N 0 0 1.1887 -3.1235 5.6708 N 0 0 -1.1021 -0.6272 -4.1059 P 0 0 -2.7057 -0.7815 -4.1083 O 0 0 -3.8246 -0.5423 -2.9726 P 0 0 -3.7255 1.0236 -2.5968 O 0 0 -3.0828 1.7723 -1.3188 P 0 0 0.7168 1.2409 -0.5232 C 0 0 2 0 0 0 0.6966 -0.1384 -0.1096 O 0 0 1.8363 1.8838 0.2848 C 0 0 2 0 0 0 2.0320 -0.5113 0.2702 C 0 0 1 0 0 0 2.8628 0.7704 0.3710 C 0 0 1 0 0 0 -0.6630 1.8463 -0.3186 C 0 0 -1.5391 1.2976 -1.2987 O 0 0 -3.0112 3.3156 -1.7971 O 0 0 -3.8304 1.5534 -0.0352 O 0 0 -5.2094 -0.6358 -3.8029 O 0 0 -3.7437 -1.4778 -1.8017 O 0 0 -0.8313 0.9607 -4.2252 O 0 0 -0.3999 -1.3006 -2.9633 O 0 0 -0.6689 -1.1816 -5.5621 O 0 0 3.7582 0.8445 -0.7362 O 0 0 1.3809 2.2159 1.5902 O 0 0 -1.3947 0.1290 4.0632 H 0 0 3.6888 -2.5537 1.1677 H 0 0 0.6518 -3.1699 6.5261 H 0 0 1.9810 -3.7386 5.5435 H 0 0 0.9713 1.2379 -1.5909 H 0 0 2.2047 2.7946 -0.1977 H 0 0 2.4128 -1.1872 -0.5052 H 0 0 3.4697 0.8142 1.2810 H 0 0 -0.6320 2.9325 -0.4476 H 0 0 -1.0645 1.6045 0.6704 H 0 0 -2.5485 3.5294 -2.6350 H 0 0 -5.3330 -0.0550 -4.5837 H 0 0 -0.9078 1.5173 -3.4215 H 0 0 -1.0790 -0.7860 -6.3603 H 0 0 3.2392 0.7901 -1.5563 H 0 0 2.1398 2.5736 2.0818 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 87 > 3.42812 > -11.69817 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2927 -3.4959 3.5449 N 0 0 3.5117 -2.2254 3.9591 C 0 0 2.6030 -3.6976 2.3849 C 0 0 3.1352 -1.0720 3.3739 N 0 0 2.1637 -2.5566 1.6958 C 0 0 2.4621 -1.3158 2.2386 C 0 0 1.4571 -2.4133 0.5267 N 0 0 1.3270 -1.1139 0.3620 C 0 0 1.9178 -0.4039 1.3718 N 0 0 2.3548 -4.9759 1.9210 N 0 0 -5.1397 -0.4125 -3.4907 P 0 0 -4.0674 -0.5494 -2.2933 O 0 0 -2.5730 -1.1582 -2.2765 P 0 0 -1.6669 -0.0594 -3.0339 O 0 0 -1.4088 1.5097 -2.7580 P 0 0 0.7122 2.6369 0.3736 C 0 0 2 0 0 0 1.7688 1.6678 0.2530 O 0 0 -0.1327 2.1889 1.5631 C 0 0 2 0 0 0 1.9715 1.0414 1.5328 C 0 0 1 0 0 0 0.9055 1.5825 2.4874 C 0 0 1 0 0 0 0.0045 2.7923 -0.9668 C 0 0 -0.5031 1.5448 -1.4206 O 0 0 -0.3786 1.9204 -3.9356 O 0 0 -2.6532 2.3479 -2.7023 O 0 0 -2.1303 -1.0271 -0.7280 O 0 0 -2.4607 -2.5475 -2.8337 O 0 0 -4.4454 0.5676 -4.5708 O 0 0 -5.6265 -1.7149 -4.0560 O 0 0 -6.3049 0.5072 -2.8497 O 0 0 1.4761 2.5927 3.3159 O 0 0 -1.0716 1.1908 1.1918 O 0 0 4.0643 -2.1249 4.8869 H 0 0 0.8171 -0.6443 -0.4669 H 0 0 2.6884 -5.7721 2.4467 H 0 0 1.8437 -5.1222 1.0610 H 0 0 1.1951 3.5914 0.6194 H 0 0 -0.6772 3.0320 2.0000 H 0 0 2.9887 1.2872 1.8597 H 0 0 0.4957 0.8138 3.1503 H 0 0 0.7158 3.1522 -1.7176 H 0 0 -0.8163 3.5119 -0.8837 H 0 0 0.4507 1.4068 -4.0386 H 0 0 -2.1744 -0.1487 -0.2938 H 0 0 -3.7598 0.2024 -5.1696 H 0 0 -6.0631 1.3769 -2.4661 H 0 0 1.8922 3.2613 2.7464 H 0 0 -1.5425 0.9176 1.9976 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 88 > 3.44428 > -11.68201 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8984 -3.4231 3.7936 N 0 0 2.7897 -2.4135 3.6523 C 0 0 0.7254 -3.3637 3.0987 C 0 0 2.6936 -1.3053 2.8930 N 0 0 0.5243 -2.2432 2.2779 C 0 0 1.5277 -1.2868 2.2285 C 0 0 -0.5261 -1.8824 1.4692 N 0 0 -0.1707 -0.7308 0.9401 C 0 0 1.0692 -0.3311 1.3607 N 0 0 -0.2146 -4.3710 3.2075 N 0 0 -3.0248 -2.7014 -2.5486 P 0 0 -2.9563 -1.1151 -2.8286 O 0 0 -2.0569 -0.2491 -3.8505 P 0 0 -2.4183 1.2881 -3.5132 O 0 0 -2.3821 2.1088 -2.1231 P 0 0 1.0822 2.6654 -0.3713 C 0 0 2 0 0 0 1.3959 1.2560 -0.3532 O 0 0 1.6472 3.2275 0.9266 C 0 0 2 0 0 0 1.7809 0.8762 0.9804 C 0 0 1 0 0 0 1.4828 2.0645 1.8829 C 0 0 1 0 0 0 -0.4279 2.8263 -0.5353 C 0 0 -0.8103 2.2253 -1.7677 O 0 0 -2.7873 3.6100 -2.5672 O 0 0 -3.2435 1.5271 -1.0394 O 0 0 -0.5528 -0.4254 -3.2841 O 0 0 -2.2217 -0.6211 -5.2953 O 0 0 -4.0941 -2.8617 -1.3483 O 0 0 -3.3171 -3.5460 -3.7545 O 0 0 -1.6131 -3.0337 -1.8342 O 0 0 2.3903 2.1472 2.9684 O 0 0 0.9695 4.3843 1.3728 O 0 0 3.7034 -2.5127 4.2283 H 0 0 -0.7710 -0.1550 0.2497 H 0 0 -0.0309 -5.1624 3.8087 H 0 0 -1.0811 -4.3276 2.6885 H 0 0 1.5853 3.1019 -1.2413 H 0 0 2.7076 3.4791 0.8021 H 0 0 2.8491 0.6301 0.9549 H 0 0 0.4694 2.0361 2.2998 H 0 0 -0.7117 3.8828 -0.5618 H 0 0 -0.9701 2.3296 0.2750 H 0 0 -2.2770 4.0450 -3.2829 H 0 0 -0.3680 -0.1972 -2.3482 H 0 0 -5.0514 -2.8409 -1.5613 H 0 0 -1.3636 -2.5372 -1.0264 H 0 0 3.2937 2.1681 2.6095 H 0 0 1.3179 4.6047 2.2535 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 89 > 3.45473 > -11.67156 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2284 -0.5811 5.7587 N 0 0 -0.2657 -0.1864 4.5619 C 0 0 1.4995 -1.0730 5.8112 C 0 0 0.3331 -0.2056 3.3560 N 0 0 2.2124 -1.1347 4.6033 C 0 0 1.5794 -0.6940 3.4486 C 0 0 3.4857 -1.5677 4.3229 N 0 0 3.6274 -1.3918 3.0273 C 0 0 2.4995 -0.8662 2.4498 N 0 0 2.0498 -1.4878 7.0097 N 0 0 -3.6258 -0.2805 -5.8339 P 0 0 -2.4916 0.7729 -5.3788 O 0 0 -1.5563 0.8667 -4.0677 P 0 0 -2.5586 0.6452 -2.8230 O 0 0 -2.7892 -0.6030 -1.8261 P 0 0 0.6355 0.2566 -0.2736 C 0 0 2 0 0 0 1.0391 -0.8163 0.5973 O 0 0 1.3682 1.4872 0.2458 C 0 0 2 0 0 0 2.3809 -0.5468 1.0370 C 0 0 1 0 0 0 2.6944 0.9158 0.7110 C 0 0 1 0 0 0 -0.8819 0.3618 -0.2764 C 0 0 -1.4095 -0.7505 -0.9951 O 0 0 -3.8524 -0.0380 -0.7461 O 0 0 -3.2283 -1.8649 -2.5117 O 0 0 -0.6810 -0.4919 -4.1236 O 0 0 -0.7365 2.1216 -3.9841 O 0 0 -2.8112 -1.6662 -6.0059 O 0 0 -4.8214 -0.3616 -4.9316 O 0 0 -3.9452 0.1508 -7.3584 O 0 0 3.6487 0.9726 -0.3466 O 0 0 0.6758 2.0476 1.3541 O 0 0 -1.2802 0.1968 4.5785 H 0 0 4.5173 -1.6212 2.4566 H 0 0 1.5040 -1.4267 7.8583 H 0 0 2.9924 -1.8517 7.0456 H 0 0 0.9963 -0.0072 -1.2763 H 0 0 1.4594 2.2540 -0.5300 H 0 0 3.0427 -1.2359 0.4981 H 0 0 3.1212 1.4591 1.5604 H 0 0 -1.1973 1.2949 -0.7527 H 0 0 -1.2904 0.3179 0.7381 H 0 0 -3.6535 0.7958 -0.2696 H 0 0 -1.1454 -1.3535 -4.1888 H 0 0 -3.3101 -2.4866 -6.2060 H 0 0 -4.5191 0.9295 -7.5207 H 0 0 3.2869 0.4950 -1.1122 H 0 0 1.2005 2.8011 1.6743 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 90 > 3.46453 > -11.66176 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6567 -3.8804 3.2252 N 0 0 0.3827 -2.7074 3.8439 C 0 0 1.1363 -3.8510 1.9481 C 0 0 0.5168 -1.4538 3.3700 N 0 0 1.3136 -2.5891 1.3605 C 0 0 0.9895 -1.4710 2.1142 C 0 0 1.7648 -2.2180 0.1172 N 0 0 1.7072 -0.9031 0.1102 C 0 0 1.2440 -0.4015 1.2966 N 0 0 1.4280 -5.0215 1.2732 N 0 0 -2.3998 -1.6167 -0.5842 P 0 0 -2.7102 -0.1806 -1.2451 O 0 0 -2.7092 0.3749 -2.7580 P 0 0 -1.1637 0.3304 -3.2237 O 0 0 -0.0086 1.4576 -3.1647 P 0 0 1.0878 2.9424 0.3309 C 0 0 2 0 0 0 1.8611 1.8215 0.8050 O 0 0 -0.2177 2.9217 1.1176 C 0 0 2 0 0 0 1.0360 0.9941 1.6432 C 0 0 1 0 0 0 -0.3993 1.4548 1.4411 C 0 0 1 0 0 0 0.9772 2.8558 -1.1916 C 0 0 0.1304 1.7830 -1.5863 O 0 0 1.3371 0.6252 -3.4978 O 0 0 -0.2462 2.6497 -4.0451 O 0 0 -3.3854 -0.8117 -3.6229 O 0 0 -3.3662 1.7132 -2.9347 O 0 0 -1.1058 -2.1809 -1.3680 O 0 0 -2.2400 -1.5810 0.9089 O 0 0 -3.5992 -2.5814 -1.0745 O 0 0 -1.1871 1.2714 2.6052 O 0 0 -1.3102 3.4500 0.3925 O 0 0 0.0042 -2.7905 4.8569 H 0 0 1.9859 -0.2751 -0.7244 H 0 0 1.2846 -5.9112 1.7309 H 0 0 1.7813 -4.9966 0.3263 H 0 0 1.6543 3.8487 0.5739 H 0 0 -0.1099 3.5081 2.0384 H 0 0 1.3765 1.1242 2.6775 H 0 0 -0.8997 0.9291 0.6224 H 0 0 1.9672 2.6923 -1.6307 H 0 0 0.5630 3.7869 -1.5918 H 0 0 1.5317 0.3937 -4.4308 H 0 0 -2.9564 -1.6930 -3.6401 H 0 0 -1.1341 -2.2582 -2.3450 H 0 0 -3.7746 -2.6872 -2.0328 H 0 0 -0.7484 1.7243 3.3452 H 0 0 -2.1113 3.3048 0.9244 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 91 > 3.47106 > -11.65523 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6359 -2.4093 2.7235 N 0 0 -0.7429 -1.4424 1.7829 C 0 0 0.5692 -2.5972 3.3340 C 0 0 0.2027 -0.5952 1.3358 N 0 0 1.6261 -1.7635 2.9350 C 0 0 1.3724 -0.8114 1.9567 C 0 0 2.9354 -1.6999 3.3459 N 0 0 3.4682 -0.7304 2.6350 C 0 0 2.5628 -0.1599 1.7761 N 0 0 0.7282 -3.5700 4.3032 N 0 0 -4.2070 -2.0000 -4.3668 P 0 0 -2.7592 -2.1463 -3.6715 O 0 0 -2.1485 -1.5274 -2.3123 P 0 0 -2.4338 0.0577 -2.4142 O 0 0 -2.1282 1.2544 -1.3753 P 0 0 1.6080 2.2074 -0.6346 C 0 0 2 0 0 0 2.0510 0.8732 -0.2946 O 0 0 2.4037 3.1534 0.2586 C 0 0 2 0 0 0 2.8745 0.9414 0.8820 C 0 0 1 0 0 0 2.6377 2.3116 1.4956 C 0 0 1 0 0 0 0.0936 2.2842 -0.4548 C 0 0 -0.5154 1.3495 -1.3394 O 0 0 -2.5737 2.5762 -2.1936 O 0 0 -2.7923 1.0997 -0.0378 O 0 0 -3.1757 -2.0269 -1.1682 O 0 0 -0.7139 -1.8882 -2.0564 O 0 0 -4.0862 -2.8301 -5.7475 O 0 0 -5.3689 -2.3976 -3.5038 O 0 0 -4.2467 -0.4614 -4.8626 O 0 0 3.7565 2.7656 2.2357 O 0 0 1.7203 4.3546 0.5536 O 0 0 -1.7226 -1.3374 1.3301 H 0 0 4.4952 -0.3965 2.6991 H 0 0 -0.0582 -4.1492 4.5639 H 0 0 1.6221 -3.7066 4.7554 H 0 0 1.8513 2.3708 -1.6906 H 0 0 3.3566 3.4130 -0.2190 H 0 0 3.9161 0.8088 0.5633 H 0 0 1.7651 2.3334 2.1587 H 0 0 -0.2794 3.2846 -0.6952 H 0 0 -0.1992 2.0300 0.5683 H 0 0 -2.1908 2.7332 -3.0828 H 0 0 -4.1304 -1.8250 -1.2673 H 0 0 -4.1713 -3.8069 -5.7225 H 0 0 -3.5237 -0.1312 -5.4372 H 0 0 4.5345 2.7541 1.6527 H 0 0 2.2570 4.8442 1.2002 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 92 > 3.47216 > -11.65413 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0332 -1.8656 5.4314 N 0 0 0.3390 -1.4054 4.3642 C 0 0 2.3928 -1.9363 5.3464 C 0 0 0.8060 -0.9866 3.1725 N 0 0 2.9809 -1.5203 4.1414 C 0 0 2.1444 -1.0704 3.1282 C 0 0 4.2951 -1.4664 3.7448 N 0 0 4.2616 -0.9934 2.5182 C 0 0 2.9811 -0.7397 2.0965 N 0 0 3.1462 -2.3999 6.4087 N 0 0 -4.7220 0.6301 -5.3091 P 0 0 -3.1649 0.5848 -4.8945 O 0 0 -2.2937 -0.4824 -4.0559 P 0 0 -3.0240 -0.5847 -2.6206 O 0 0 -3.1126 0.4466 -1.3816 P 0 0 0.6519 0.1894 -0.3291 C 0 0 2 0 0 0 1.4367 -0.8230 0.3175 O 0 0 0.9582 1.4808 0.4228 C 0 0 2 0 0 0 2.6437 -0.2018 0.7901 C 0 0 1 0 0 0 2.4238 1.3142 0.7830 C 0 0 1 0 0 0 -0.8075 -0.2346 -0.3598 C 0 0 -1.5785 0.7752 -0.9930 O 0 0 -3.6233 1.8215 -2.0633 O 0 0 -3.9658 -0.0260 -0.2400 O 0 0 -2.6383 -1.9008 -4.7504 O 0 0 -0.8267 -0.1717 -3.9876 O 0 0 -4.8718 -0.4389 -6.5106 O 0 0 -5.6884 0.4336 -4.1775 O 0 0 -4.8725 2.0530 -6.0625 O 0 0 3.2438 1.9071 -0.2213 O 0 0 0.1836 1.5583 1.6127 O 0 0 -0.7380 -1.3701 4.4870 H 0 0 5.1244 -0.8127 1.8914 H 0 0 2.6853 -2.6908 7.2600 H 0 0 4.1537 -2.4524 6.3421 H 0 0 1.0217 0.2818 -1.3588 H 0 0 0.7458 2.3634 -0.1891 H 0 0 3.4482 -0.4985 0.1057 H 0 0 2.6875 1.7860 1.7354 H 0 0 -1.1955 -0.4136 0.6490 H 0 0 -0.9084 -1.1769 -0.9100 H 0 0 -3.1156 2.1944 -2.8152 H 0 0 -3.5730 -2.1939 -4.7938 H 0 0 -4.9650 -1.3908 -6.2943 H 0 0 -4.2845 2.2510 -6.8222 H 0 0 3.0155 1.5083 -1.0781 H 0 0 0.4409 2.3738 2.0755 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 93 > 3.52378 > -11.60251 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3109 -4.4139 1.9808 N 0 0 1.6863 -3.6816 1.0293 C 0 0 2.9350 -3.7620 3.0037 C 0 0 1.5811 -2.3432 0.9318 N 0 0 2.8815 -2.3590 2.9957 C 0 0 2.2041 -1.7382 1.9547 C 0 0 3.3958 -1.4264 3.8636 N 0 0 3.0387 -0.2632 3.3644 C 0 0 2.3165 -0.3971 2.2056 N 0 0 3.5881 -4.4657 3.9984 N 0 0 -4.3809 -0.0284 -1.3899 P 0 0 -3.8789 1.4780 -1.6614 O 0 0 -3.7152 2.3809 -2.9861 P 0 0 -2.5831 1.6370 -3.8649 O 0 0 -1.0103 1.4080 -3.5813 P 0 0 0.5692 0.8194 -0.5349 C 0 0 2 0 0 0 1.8135 0.3980 0.0427 O 0 0 -0.4625 0.7090 0.5833 C 0 0 2 0 0 0 1.7849 0.7207 1.4433 C 0 0 1 0 0 0 0.3439 1.0862 1.8118 C 0 0 1 0 0 0 0.2827 0.0023 -1.7851 C 0 0 -0.9692 0.3822 -2.3338 O 0 0 -0.5379 0.5044 -4.8367 O 0 0 -0.2255 2.6746 -3.3974 O 0 0 -5.0689 2.1133 -3.8278 O 0 0 -3.4306 3.8308 -2.7207 O 0 0 -3.8322 -0.8977 -2.6358 O 0 0 -4.0118 -0.5772 -0.0423 O 0 0 -5.9755 0.0340 -1.6489 O 0 0 0.2546 2.4905 2.0416 O 0 0 -0.9177 -0.6318 0.7097 O 0 0 1.2071 -4.2510 0.2402 H 0 0 3.2700 0.7020 3.7942 H 0 0 3.6057 -5.4760 3.9677 H 0 0 4.0522 -3.9806 4.7545 H 0 0 0.6819 1.8759 -0.8098 H 0 0 -1.3265 1.3554 0.3988 H 0 0 2.4710 1.5629 1.5951 H 0 0 -0.0016 0.5873 2.7231 H 0 0 0.2539 -1.0696 -1.5625 H 0 0 1.0838 0.1361 -2.5215 H 0 0 -1.0187 -0.3291 -5.0268 H 0 0 -5.2762 1.1984 -4.1134 H 0 0 -2.8965 -1.1921 -2.6317 H 0 0 -6.3115 0.3669 -2.5073 H 0 0 0.5639 2.9528 1.2443 H 0 0 -1.5441 -0.6583 1.4531 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 94 > 3.54047 > -11.58582 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2446 -3.8805 0.1018 N 0 0 2.1038 -2.9429 -0.3617 C 0 0 0.2976 -3.5080 1.0099 C 0 0 2.1639 -1.6318 -0.0585 N 0 0 0.2817 -2.1605 1.4013 C 0 0 1.2144 -1.3062 0.8330 C 0 0 -0.5113 -1.4821 2.2920 N 0 0 -0.0717 -0.2418 2.2676 C 0 0 0.9575 -0.0733 1.3804 N 0 0 -0.5978 -4.4297 1.5190 N 0 0 -3.4127 -2.1182 -0.7645 P 0 0 -2.0673 -2.1119 -1.6498 O 0 0 -1.4747 -1.0673 -2.7244 P 0 0 -1.0395 0.2378 -1.8849 O 0 0 -1.8222 1.5997 -1.5156 P 0 0 1.7096 2.6981 -0.6407 C 0 0 2 0 0 0 1.8352 1.3033 -0.3003 O 0 0 1.6852 3.4580 0.6795 C 0 0 2 0 0 0 1.7151 1.1398 1.1256 C 0 0 1 0 0 0 1.1179 2.4421 1.6473 C 0 0 1 0 0 0 0.4993 2.8607 -1.5593 C 0 0 -0.7054 2.5681 -0.8624 O 0 0 -2.1377 2.2691 -2.9545 O 0 0 -3.0400 1.4091 -0.6593 O 0 0 -0.0553 -1.7281 -3.1293 O 0 0 -2.3727 -0.7924 -3.8955 O 0 0 -3.0490 -1.2929 0.5734 O 0 0 -4.6453 -1.6445 -1.4779 O 0 0 -3.5059 -3.6437 -0.2356 O 0 0 1.5178 2.7127 2.9801 O 0 0 0.9097 4.6386 0.6249 O 0 0 2.8386 -3.2953 -1.0775 H 0 0 -0.4662 0.5607 2.8752 H 0 0 -0.5520 -5.3924 1.2144 H 0 0 -1.2943 -4.1519 2.1972 H 0 0 2.6038 2.9769 -1.2102 H 0 0 2.7051 3.7390 0.9700 H 0 0 2.7173 0.9641 1.5365 H 0 0 0.0234 2.4581 1.6196 H 0 0 0.6027 2.1910 -2.4197 H 0 0 0.4314 3.8873 -1.9324 H 0 0 -1.4043 2.4164 -3.5884 H 0 0 0.5914 -1.9289 -2.4208 H 0 0 -3.0494 -0.3128 0.5449 H 0 0 -2.7421 -4.0242 0.2478 H 0 0 2.4895 2.7098 3.0141 H 0 0 0.8722 5.0053 1.5248 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 95 > 3.54087 > -11.58542 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0802 -2.0651 5.7956 N 0 0 4.5731 -2.2112 4.5429 C 0 0 2.8133 -1.5817 5.9492 C 0 0 3.9762 -1.9408 3.3661 N 0 0 2.1029 -1.2673 4.7805 C 0 0 2.7344 -1.4712 3.5627 C 0 0 0.8370 -0.7685 4.5892 N 0 0 0.7009 -0.6703 3.2836 C 0 0 1.8207 -1.0885 2.6163 N 0 0 2.2673 -1.4138 7.2075 N 0 0 -3.7439 0.8774 -6.1760 P 0 0 -4.5700 0.9866 -4.7950 O 0 0 -4.6752 0.0012 -3.5219 P 0 0 -3.2647 0.1516 -2.7550 O 0 0 -2.5414 1.4062 -2.0426 P 0 0 0.6054 -0.3682 -0.5078 C 0 0 2 0 0 0 0.7737 -1.3502 0.5257 O 0 0 1.4363 0.8375 -0.0797 C 0 0 2 0 0 0 2.0341 -1.1160 1.1784 C 0 0 1 0 0 0 2.6111 0.1896 0.6272 C 0 0 1 0 0 0 -0.8771 -0.1085 -0.7212 C 0 0 -1.0452 0.8903 -1.7148 O 0 0 -2.3109 2.4544 -3.2519 O 0 0 -3.2855 1.9770 -0.8702 O 0 0 -5.7253 0.7530 -2.5491 O 0 0 -5.0518 -1.4125 -3.8580 O 0 0 -4.2331 -0.5068 -6.8501 O 0 0 -3.8604 2.0754 -7.0729 O 0 0 -2.2305 0.5489 -5.7122 O 0 0 3.6447 -0.1046 -0.3095 O 0 0 0.7098 1.6399 0.8429 O 0 0 5.5842 -2.5987 4.4807 H 0 0 -0.1817 -0.3053 2.7762 H 0 0 2.8128 -1.6528 8.0245 H 0 0 1.3282 -1.0563 7.3198 H 0 0 1.0347 -0.7881 -1.4268 H 0 0 1.7174 1.4573 -0.9370 H 0 0 2.6770 -1.9775 0.9626 H 0 0 3.0491 0.8236 1.4050 H 0 0 -1.3626 0.2047 0.2099 H 0 0 -1.3754 -1.0292 -1.0447 H 0 0 -1.8328 2.1544 -4.0541 H 0 0 -5.5495 1.6821 -2.2883 H 0 0 -5.0820 -0.5218 -7.3413 H 0 0 -2.0673 -0.2333 -5.1429 H 0 0 3.2851 -0.6991 -0.9892 H 0 0 1.2917 2.3702 1.1142 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 96 > 3.56238 > -11.56391 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6362 -2.5697 5.6013 N 0 0 3.5410 -2.4563 4.6002 C 0 0 1.3641 -2.1244 5.3885 C 0 0 3.3708 -1.9476 3.3645 N 0 0 1.0819 -1.5740 4.1290 C 0 0 2.1081 -1.5245 3.1975 C 0 0 -0.0712 -1.0427 3.6048 N 0 0 0.2460 -0.6764 2.3809 C 0 0 1.5537 -0.9505 2.0836 N 0 0 0.4050 -2.2164 6.3794 N 0 0 -3.0868 0.4370 -5.5640 P 0 0 -4.0065 0.2649 -4.2497 O 0 0 -3.9328 -0.8009 -3.0403 P 0 0 -2.6967 -0.3120 -2.1264 O 0 0 -2.4329 1.0466 -1.2951 P 0 0 1.4660 0.4497 -1.0482 C 0 0 2 0 0 0 1.3128 -0.7359 -0.2480 O 0 0 2.0319 1.5126 -0.1097 C 0 0 2 0 0 0 2.2542 -0.6805 0.8384 C 0 0 1 0 0 0 2.9236 0.6949 0.8061 C 0 0 1 0 0 0 0.1509 0.7592 -1.7535 C 0 0 -0.8934 0.9625 -0.8117 O 0 0 -2.4451 2.2082 -2.4200 O 0 0 -3.4087 1.2766 -0.1765 O 0 0 -5.2348 -0.4505 -2.1483 O 0 0 -3.8532 -2.2340 -3.4799 O 0 0 -1.5999 0.7315 -5.0057 O 0 0 -3.1678 -0.6967 -6.5445 O 0 0 -3.5482 1.8649 -6.1660 O 0 0 4.2284 0.5768 0.2438 O 0 0 1.0110 2.1308 0.6597 O 0 0 4.5358 -2.8252 4.8254 H 0 0 -0.4311 -0.2121 1.6779 H 0 0 0.6477 -2.6182 7.2745 H 0 0 -0.5367 -1.8859 6.2176 H 0 0 2.2170 0.2112 -1.8123 H 0 0 2.5633 2.2894 -0.6686 H 0 0 2.9719 -1.4954 0.6886 H 0 0 3.0396 1.1350 1.8018 H 0 0 -0.1228 -0.0847 -2.3946 H 0 0 0.2554 1.6563 -2.3712 H 0 0 -1.8638 2.1218 -3.2049 H 0 0 -5.3555 0.4677 -1.8251 H 0 0 -1.0522 -0.0223 -4.6996 H 0 0 -3.5148 2.6556 -5.5866 H 0 0 4.1532 0.1466 -0.6245 H 0 0 1.4401 2.7610 1.2632 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 97 > 3.56766 > -11.55863 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4627 -3.8216 4.5819 N 0 0 2.9110 -3.8677 3.3050 C 0 0 1.6786 -2.7720 4.9636 C 0 0 2.6909 -2.9949 2.3030 N 0 0 1.3867 -1.8045 3.9898 C 0 0 1.9128 -1.9833 2.7189 C 0 0 0.6427 -0.6509 4.0460 N 0 0 0.7116 -0.1392 2.8353 C 0 0 1.4654 -0.9113 1.9925 N 0 0 1.1985 -2.6782 6.2563 N 0 0 -4.3083 -1.5948 -3.5268 P 0 0 -4.2540 -0.1900 -4.3215 O 0 0 -3.3084 1.1114 -4.1942 P 0 0 -3.4309 1.5566 -2.6496 O 0 0 -2.4938 2.4532 -1.6914 P 0 0 1.0665 1.1106 -0.7696 C 0 0 2 0 0 0 0.6119 -0.0239 -0.0080 O 0 0 2.3552 1.5620 -0.0940 C 0 0 2 0 0 0 1.7542 -0.6591 0.5910 C 0 0 1 0 0 0 2.9628 0.2522 0.3708 C 0 0 1 0 0 0 -0.0425 2.1501 -0.8156 C 0 0 -1.1051 1.6311 -1.6084 O 0 0 -2.1350 3.7414 -2.6003 O 0 0 -3.1145 2.7816 -0.3639 O 0 0 -1.8102 0.5150 -4.3124 O 0 0 -3.6148 2.2014 -5.1799 O 0 0 -4.3298 -1.1687 -1.9684 O 0 0 -5.4170 -2.5134 -3.9483 O 0 0 -2.8247 -2.2071 -3.7236 O 0 0 3.7886 -0.2940 -0.6548 O 0 0 2.0660 2.3789 1.0337 O 0 0 3.5293 -4.7238 3.0572 H 0 0 0.2360 0.7795 2.5202 H 0 0 1.4311 -3.3945 6.9302 H 0 0 0.6214 -1.8962 6.5360 H 0 0 1.2740 0.7362 -1.7801 H 0 0 2.9889 2.1295 -0.7827 H 0 0 1.8760 -1.6331 0.1031 H 0 0 3.5845 0.3578 1.2658 H 0 0 0.3121 3.0792 -1.2721 H 0 0 -0.4320 2.3572 0.1864 H 0 0 -1.7382 3.6010 -3.4865 H 0 0 -1.5329 -0.1948 -3.6951 H 0 0 -5.1729 -0.8607 -1.5723 H 0 0 -2.6471 -3.1231 -3.4217 H 0 0 3.2450 -0.4255 -1.4498 H 0 0 2.9130 2.6055 1.4541 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 98 > 3.58936 > -11.53693 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8848 -3.8056 2.8078 N 0 0 0.2246 -2.7634 3.3653 C 0 0 1.6834 -3.5721 1.7266 C 0 0 0.2335 -1.4680 2.9978 N 0 0 1.7622 -2.2497 1.2632 C 0 0 1.0263 -1.2824 1.9311 C 0 0 2.4618 -1.6896 0.2228 N 0 0 2.1576 -0.4095 0.2551 C 0 0 1.2771 -0.1128 1.2611 N 0 0 2.3787 -4.6032 1.1234 N 0 0 -3.5558 -0.9228 -0.2629 P 0 0 -2.6663 -0.3583 -1.4845 O 0 0 -1.7967 -1.1052 -2.6199 P 0 0 -1.1684 0.0824 -3.5063 O 0 0 -0.0634 1.2283 -3.2603 P 0 0 0.3460 3.0670 0.2133 C 0 0 2 0 0 0 1.3454 2.1975 0.7809 O 0 0 -0.9536 2.7415 0.9353 C 0 0 2 0 0 0 0.7098 1.1878 1.5844 C 0 0 1 0 0 0 -0.7827 1.2839 1.3015 C 0 0 1 0 0 0 0.3560 2.9107 -1.3088 C 0 0 -0.2501 1.6908 -1.7217 O 0 0 1.3326 0.4118 -3.2481 O 0 0 -0.1104 2.3382 -4.2716 O 0 0 -0.5384 -1.7059 -1.8042 O 0 0 -2.5638 -2.1250 -3.4109 O 0 0 -2.5833 -1.9289 0.5446 O 0 0 -4.1960 0.1356 0.5876 O 0 0 -4.6125 -1.9181 -0.9751 O 0 0 -1.5668 0.9430 2.4322 O 0 0 -2.1014 2.9651 0.1412 O 0 0 -0.3944 -3.0063 4.2222 H 0 0 2.5407 0.3338 -0.4305 H 0 0 2.2952 -5.5426 1.4873 H 0 0 2.9697 -4.4278 0.3221 H 0 0 0.6536 4.0938 0.4425 H 0 0 -1.0448 3.3565 1.8390 H 0 0 0.9549 1.3860 2.6347 H 0 0 -1.0903 0.6306 0.4808 H 0 0 1.3864 2.9313 -1.6803 H 0 0 -0.2013 3.7327 -1.7699 H 0 0 1.4320 -0.3563 -2.6472 H 0 0 -0.0270 -1.1061 -1.2225 H 0 0 -1.9429 -1.5575 1.1877 H 0 0 -4.2725 -2.6448 -1.5394 H 0 0 -1.2907 1.5053 3.1758 H 0 0 -2.8684 2.6273 0.6345 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 99 > 3.6227 > -11.50359 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2989 -3.6407 3.2654 N 0 0 3.0595 -2.5206 3.2717 C 0 0 1.0848 -3.6042 2.6442 C 0 0 2.7895 -1.3161 2.7326 N 0 0 0.7073 -2.3911 2.0479 C 0 0 1.5890 -1.3230 2.1323 C 0 0 -0.4246 -2.0297 1.3591 N 0 0 -0.2371 -0.7693 1.0326 C 0 0 0.9693 -0.2937 1.4739 N 0 0 0.2717 -4.7214 2.6116 N 0 0 -3.3277 -2.1519 -2.4576 P 0 0 -1.8662 -1.5000 -2.2611 O 0 0 -0.9561 -0.6108 -3.2522 P 0 0 -1.5738 0.8771 -3.1783 O 0 0 -2.1523 1.7822 -1.9745 P 0 0 1.3612 2.6609 -0.4086 C 0 0 2 0 0 0 1.6613 1.2759 -0.1262 O 0 0 1.0394 3.3201 0.9330 C 0 0 2 0 0 0 1.4989 1.0425 1.2827 C 0 0 1 0 0 0 0.6086 2.1590 1.8040 C 0 0 1 0 0 0 0.2732 2.7171 -1.4801 C 0 0 -0.9086 2.0982 -0.9958 O 0 0 -2.4740 3.1963 -2.6915 O 0 0 -3.3361 1.1842 -1.2696 O 0 0 0.4500 -0.4942 -2.4657 O 0 0 -0.8291 -1.1604 -4.6437 O 0 0 -3.6500 -2.8686 -1.0462 O 0 0 -4.3913 -1.2062 -2.9336 O 0 0 -3.0591 -3.3975 -3.4532 O 0 0 0.8364 2.4190 3.1785 O 0 0 0.0374 4.3136 0.8398 O 0 0 4.0143 -2.6065 3.7792 H 0 0 -0.9384 -0.1607 0.4800 H 0 0 0.5789 -5.5766 3.0545 H 0 0 -0.6279 -4.6915 2.1512 H 0 0 2.2698 3.1112 -0.8253 H 0 0 1.9411 3.7945 1.3396 H 0 0 2.4935 1.0812 1.7429 H 0 0 -0.4602 1.9560 1.6801 H 0 0 0.6071 2.1886 -2.3777 H 0 0 0.0521 3.7542 -1.7499 H 0 0 -1.7698 3.6431 -3.2073 H 0 0 0.4579 -0.1395 -1.5525 H 0 0 -3.9587 -2.3184 -0.2951 H 0 0 -2.3866 -4.0663 -3.2036 H 0 0 1.7809 2.6146 3.3005 H 0 0 -0.1587 4.6162 1.7430 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 100 > 3.6434 > -11.48289 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3162 -4.2015 4.1716 N 0 0 1.8444 -4.3969 2.9176 C 0 0 2.3259 -2.9347 4.6787 C 0 0 1.3582 -3.4886 2.0503 N 0 0 1.8386 -1.9113 3.8521 C 0 0 1.3839 -2.2597 2.5891 C 0 0 1.7156 -0.5575 4.0528 N 0 0 1.1973 -0.0915 2.9364 C 0 0 0.9730 -1.0838 2.0204 N 0 0 2.7986 -2.6852 5.9529 N 0 0 -1.9677 -1.0740 -3.7543 P 0 0 -3.2133 -0.0545 -3.6392 O 0 0 -3.4856 1.1637 -2.6155 P 0 0 -2.3002 2.2160 -2.9151 O 0 0 -1.8658 3.5913 -2.1930 P 0 0 -0.2952 0.9776 -0.4219 C 0 0 2 0 0 0 -0.5475 0.1257 0.7032 O 0 0 1.1953 0.8482 -0.7168 C 0 0 2 0 0 0 0.4174 -0.9401 0.6862 C 0 0 1 0 0 0 1.4677 -0.6051 -0.3760 C 0 0 1 0 0 0 -0.8001 2.3799 -0.1214 C 0 0 -0.6067 3.2131 -1.2524 O 0 0 -1.1739 4.4262 -3.3938 O 0 0 -2.9816 4.3239 -1.5056 O 0 0 -4.7935 1.8852 -3.2334 O 0 0 -3.6304 0.7488 -1.1807 O 0 0 -2.4304 -2.1683 -4.8485 O 0 0 -0.6453 -0.4263 -4.0456 O 0 0 -2.0102 -1.8977 -2.3635 O 0 0 1.2629 -1.4255 -1.5233 O 0 0 1.9492 1.6872 0.1489 O 0 0 1.8612 -5.4229 2.5663 H 0 0 0.9666 0.9473 2.7434 H 0 0 3.1413 -3.4510 6.5167 H 0 0 2.8071 -1.7463 6.3277 H 0 0 -0.8527 0.5632 -1.2683 H 0 0 1.4254 1.1155 -1.7530 H 0 0 -0.1241 -1.8650 0.4562 H 0 0 2.4917 -0.7820 -0.0314 H 0 0 -0.2715 2.8197 0.7310 H 0 0 -1.8574 2.3564 0.1646 H 0 0 -0.4388 4.0134 -3.8950 H 0 0 -4.7768 2.1729 -4.1709 H 0 0 -2.3636 -1.9437 -5.8009 H 0 0 -2.8391 -2.3571 -2.1110 H 0 0 0.3477 -1.3062 -1.8282 H 0 0 2.8901 1.5343 -0.0435 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 101 > 3.65015 > -11.47614 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2110 -1.7894 3.4649 N 0 0 -1.2642 -0.6873 2.6815 C 0 0 -0.1185 -2.6014 3.3779 C 0 0 -0.3618 -0.2493 1.7839 N 0 0 0.8854 -2.2294 2.4700 C 0 0 0.6965 -1.0713 1.7285 C 0 0 2.0862 -2.8167 2.1533 N 0 0 2.6186 -2.0333 1.2408 C 0 0 1.8145 -0.9622 0.9463 N 0 0 -0.0165 -3.7380 4.1580 N 0 0 -0.6882 -1.2330 -3.7742 P 0 0 -1.1961 -1.1293 -2.2473 O 0 0 -2.6687 -1.0486 -1.5951 P 0 0 -3.0803 0.5107 -1.6802 O 0 0 -2.9554 1.7004 -0.5933 P 0 0 0.9451 1.8027 -0.9937 C 0 0 2 0 0 0 0.9736 0.3811 -0.7879 O 0 0 1.5952 2.4033 0.2499 C 0 0 2 0 0 0 2.1452 0.0701 -0.0197 C 0 0 1 0 0 0 2.6544 1.3724 0.6044 C 0 0 1 0 0 0 -0.4755 2.2370 -1.3300 C 0 0 -1.3774 1.8734 -0.2957 O 0 0 -3.3662 3.0237 -1.4279 O 0 0 -3.7856 1.4802 0.6391 O 0 0 -3.6211 -1.7462 -2.7005 O 0 0 -2.7807 -1.6486 -0.2239 O 0 0 0.8607 -0.7766 -3.7281 O 0 0 -0.9191 -2.5656 -4.4257 O 0 0 -1.4178 -0.0025 -4.5268 O 0 0 3.8993 1.7275 0.0066 O 0 0 0.6709 2.5174 1.3211 O 0 0 -2.1546 -0.0778 2.7909 H 0 0 3.5758 -2.1892 0.7618 H 0 0 -0.7612 -3.9720 4.8004 H 0 0 0.7955 -4.3368 4.0931 H 0 0 1.5833 2.0054 -1.8637 H 0 0 1.9997 3.3986 0.0399 H 0 0 2.8791 -0.3616 -0.7113 H 0 0 2.8280 1.2870 1.6822 H 0 0 -0.7929 1.7516 -2.2557 H 0 0 -0.5206 3.3214 -1.4701 H 0 0 -2.9027 3.2248 -2.2684 H 0 0 -3.6194 -1.3970 -3.6171 H 0 0 1.5375 -1.4252 -3.4394 H 0 0 -1.2882 0.9103 -4.1948 H 0 0 3.7650 1.8146 -0.9524 H 0 0 1.1553 2.8606 2.0912 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 102 > 3.68573 > -11.44056 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3141 -1.9649 5.4592 N 0 0 3.1482 -0.6479 5.1915 C 0 0 3.0318 -2.8733 4.4809 C 0 0 2.7261 -0.0668 4.0519 N 0 0 2.5844 -2.3692 3.2502 C 0 0 2.4620 -0.9942 3.1184 C 0 0 2.2195 -2.9995 2.0855 N 0 0 1.8767 -2.0299 1.2640 C 0 0 2.0076 -0.7954 1.8409 N 0 0 3.1821 -4.2285 4.7065 N 0 0 -4.4237 -0.1027 -1.4991 P 0 0 -3.8270 -0.4865 -2.9471 O 0 0 -3.7560 0.3549 -4.3227 P 0 0 -2.7317 1.5620 -4.0182 O 0 0 -1.1811 1.6251 -3.5777 P 0 0 0.5619 0.8496 -0.7614 C 0 0 2 0 0 0 1.7958 0.3914 -0.1841 O 0 0 -0.4937 0.7233 0.3322 C 0 0 2 0 0 0 1.7072 0.4989 1.2481 C 0 0 1 0 0 0 0.3050 1.0047 1.5891 C 0 0 1 0 0 0 0.2927 0.0779 -2.0449 C 0 0 -0.9910 0.3826 -2.5637 O 0 0 -0.3876 1.1746 -4.9130 O 0 0 -0.7589 2.9614 -3.0384 O 0 0 -2.9406 -0.6298 -5.3117 O 0 0 -5.0940 0.7877 -4.8483 O 0 0 -4.1618 -1.4100 -0.5873 O 0 0 -3.9028 1.1784 -0.9166 O 0 0 -6.0241 -0.1229 -1.7269 O 0 0 0.3513 2.4077 1.8369 O 0 0 -1.0086 -0.6011 0.3806 O 0 0 3.3878 0.0282 6.0052 H 0 0 1.5273 -2.1705 0.2504 H 0 0 3.5060 -4.5519 5.6077 H 0 0 2.9718 -4.8994 3.9801 H 0 0 0.7004 1.9114 -0.9982 H 0 0 -1.3233 1.4177 0.1697 H 0 0 2.4926 1.1907 1.5739 H 0 0 -0.1147 0.5308 2.4822 H 0 0 0.3410 -1.0021 -1.8673 H 0 0 1.0674 0.2934 -2.7897 H 0 0 -0.6164 0.3272 -5.3483 H 0 0 -2.1058 -1.0350 -4.9954 H 0 0 -3.2641 -1.5610 -0.2223 H 0 0 -6.4396 -0.9307 -2.0967 H 0 0 0.7703 2.8428 1.0755 H 0 0 -1.6214 -0.6471 1.1343 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 103 > 3.69903 > -11.42726 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8937 -2.5517 5.1570 N 0 0 3.2855 -1.3617 5.3757 C 0 0 3.9027 -3.0598 3.8906 C 0 0 2.6577 -0.5614 4.4925 N 0 0 3.2732 -2.3003 2.8923 C 0 0 2.6924 -1.0964 3.2622 C 0 0 3.1054 -2.5230 1.5470 N 0 0 2.4351 -1.4788 1.1075 C 0 0 2.1645 -0.5829 2.1067 N 0 0 4.5087 -4.2717 3.6172 N 0 0 -4.7809 -1.2254 -4.0793 P 0 0 -4.4314 -0.2140 -2.8751 O 0 0 -4.1374 1.3687 -2.7980 P 0 0 -2.7914 1.5876 -3.6617 O 0 0 -1.2673 1.1154 -3.4172 P 0 0 0.3281 1.5110 0.1222 C 0 0 2 0 0 0 1.6187 1.1975 0.6670 O 0 0 -0.6700 0.6254 0.8630 C 0 0 2 0 0 0 1.4433 0.6751 1.9960 C 0 0 1 0 0 0 -0.0593 0.5354 2.2478 C 0 0 1 0 0 0 0.3636 1.3446 -1.3884 C 0 0 -0.9207 1.6220 -1.9226 O 0 0 -1.3847 -0.4909 -3.2655 O 0 0 -0.3058 1.5681 -4.4779 O 0 0 -5.2823 2.0357 -3.7238 O 0 0 -4.0712 1.9223 -1.4040 O 0 0 -3.9366 -0.6925 -5.3491 O 0 0 -4.5647 -2.6761 -3.7586 O 0 0 -6.3088 -0.8653 -4.4661 O 0 0 -0.5102 1.6220 3.0529 O 0 0 -0.7171 -0.6706 0.2789 O 0 0 3.3076 -1.0069 6.4005 H 0 0 2.1242 -1.3264 0.0830 H 0 0 4.9516 -4.7894 4.3639 H 0 0 4.5106 -4.6462 2.6780 H 0 0 0.1203 2.5610 0.3655 H 0 0 -1.6772 1.0535 0.8458 H 0 0 1.9175 1.3804 2.6883 H 0 0 -0.3186 -0.3883 2.7751 H 0 0 0.6852 0.3347 -1.6672 H 0 0 1.0890 2.0384 -1.8274 H 0 0 -1.9991 -0.8594 -2.5955 H 0 0 -5.3354 1.7803 -4.6691 H 0 0 -2.9847 -0.9199 -5.4144 H 0 0 -6.5409 0.0572 -4.7024 H 0 0 -0.2513 2.4539 2.6219 H 0 0 -1.3248 -1.2093 0.8138 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 104 > 3.71584 > -11.41045 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7590 -3.3325 4.7001 N 0 0 4.1602 -3.1588 3.4184 C 0 0 2.6879 -2.6190 5.1540 C 0 0 3.6394 -2.3508 2.4748 N 0 0 2.0695 -1.7463 4.2451 C 0 0 2.5889 -1.6721 2.9612 C 0 0 0.9946 -0.9012 4.3796 N 0 0 0.8633 -0.3233 3.2041 C 0 0 1.8037 -0.7580 2.3093 N 0 0 2.2443 -2.7575 6.4557 N 0 0 -5.6586 -1.2953 -3.7745 P 0 0 -4.4037 -0.7181 -4.6071 O 0 0 -3.6555 0.7111 -4.5781 P 0 0 -2.9176 0.7649 -3.1439 O 0 0 -1.9860 1.8984 -2.4699 P 0 0 0.7805 1.2704 -0.2796 C 0 0 2 0 0 0 0.6860 -0.0050 0.3818 O 0 0 1.8960 2.0173 0.4409 C 0 0 2 0 0 0 1.9752 -0.3296 0.9312 C 0 0 1 0 0 0 2.8670 0.9054 0.7882 C 0 0 1 0 0 0 -0.5795 1.9513 -0.2504 C 0 0 -1.4769 1.2288 -1.0898 O 0 0 -0.6681 1.9103 -3.4074 O 0 0 -2.6538 3.2348 -2.3184 O 0 0 -2.4387 0.5137 -5.6242 O 0 0 -4.5408 1.8866 -4.8728 O 0 0 -6.8319 -0.2014 -3.9674 O 0 0 -6.0582 -2.6979 -4.1311 O 0 0 -5.2256 -1.1083 -2.2279 O 0 0 3.7887 0.7071 -0.2812 O 0 0 1.4046 2.6098 1.6370 O 0 0 5.0168 -3.7500 3.1126 H 0 0 0.1111 0.4117 2.9528 H 0 0 2.7208 -3.3930 7.0812 H 0 0 1.4539 -2.2240 6.7914 H 0 0 1.0727 1.0560 -1.3147 H 0 0 2.3230 2.8040 -0.1888 H 0 0 2.3616 -1.1879 0.3692 H 0 0 3.4548 1.1125 1.6885 H 0 0 -0.5040 2.9903 -0.5873 H 0 0 -1.0104 1.9382 0.7555 H 0 0 -0.1918 1.0674 -3.5645 H 0 0 -1.8238 -0.2398 -5.4976 H 0 0 -7.3575 -0.2084 -4.7956 H 0 0 -4.9727 -0.2152 -1.9110 H 0 0 3.2874 0.4851 -1.0839 H 0 0 2.1579 3.0324 2.0836 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 105 > 3.72422 > -11.40207 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5434 -0.7890 5.7068 N 0 0 3.7648 -1.8500 5.3876 C 0 0 4.2768 0.4173 5.1275 C 0 0 2.7149 -1.9013 4.5452 N 0 0 3.1987 0.4716 4.2308 C 0 0 2.4868 -0.6961 4.0006 C 0 0 2.6792 1.5064 3.4915 N 0 0 1.6748 0.9798 2.8232 C 0 0 1.5137 -0.3512 3.0998 N 0 0 5.0443 1.5292 5.4191 N 0 0 -3.9907 -1.3138 -6.0781 P 0 0 -3.0151 -0.0302 -6.0277 O 0 0 -2.9899 1.2406 -5.0332 P 0 0 -2.6196 0.6226 -3.5898 O 0 0 -2.3595 1.3296 -2.1626 P 0 0 -0.9804 -0.8087 0.8126 C 0 0 2 0 0 0 -0.6462 -0.5016 2.1748 O 0 0 0.3111 -1.2919 0.1585 C 0 0 2 0 0 0 0.5201 -1.2576 2.5461 C 0 0 1 0 0 0 1.0085 -2.0018 1.3020 C 0 0 1 0 0 0 -1.6344 0.4031 0.1684 C 0 0 -1.9384 0.1124 -1.1865 O 0 0 -0.9771 2.1382 -2.3901 O 0 0 -3.5009 2.1719 -1.6708 O 0 0 -1.6467 2.0279 -5.4684 O 0 0 -4.2359 2.0771 -5.0569 O 0 0 -3.5633 -2.1041 -7.4205 O 0 0 -3.9943 -2.1564 -4.8360 O 0 0 -5.4324 -0.6886 -6.4579 O 0 0 0.5867 -3.3621 1.3637 O 0 0 1.0994 -0.1869 -0.2665 O 0 0 4.0227 -2.7830 5.8771 H 0 0 1.0398 1.5163 2.1314 H 0 0 5.8135 1.4492 6.0701 H 0 0 4.8441 2.4214 4.9878 H 0 0 -1.6991 -1.6380 0.8352 H 0 0 0.1087 -1.9309 -0.7069 H 0 0 0.2237 -1.9405 3.3508 H 0 0 2.0991 -2.0043 1.2074 H 0 0 -0.9854 1.2837 0.2321 H 0 0 -2.5607 0.6551 0.6966 H 0 0 -0.1936 1.6506 -2.7221 H 0 0 -0.7951 1.5414 -5.4781 H 0 0 -2.7695 -2.6799 -7.4002 H 0 0 -5.5108 -0.1347 -7.2634 H 0 0 -0.3752 -3.3813 1.5025 H 0 0 1.9293 -0.5426 -0.6274 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 106 > 3.72566 > -11.40063 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4884 -2.2383 4.3568 N 0 0 -0.7862 -1.1235 3.6493 C 0 0 0.5486 -3.0205 3.9400 C 0 0 -0.1870 -0.6434 2.5435 N 0 0 1.2403 -2.6065 2.7904 C 0 0 0.8256 -1.4382 2.1649 C 0 0 2.3076 -3.1596 2.1252 N 0 0 2.5397 -2.3466 1.1178 C 0 0 1.6688 -1.2868 1.0973 N 0 0 0.8934 -4.1676 4.6309 N 0 0 -1.5732 -1.8848 -2.5095 P 0 0 -2.3711 -0.4861 -2.5672 O 0 0 -2.6816 0.5301 -3.7822 P 0 0 -3.2025 1.8795 -3.0642 O 0 0 -2.5776 2.8170 -1.9068 P 0 0 0.3957 1.6713 -0.2267 C 0 0 2 0 0 0 0.3642 0.2343 -0.1425 O 0 0 1.5225 2.1001 0.7032 C 0 0 2 0 0 0 1.7020 -0.2248 0.1061 C 0 0 1 0 0 0 2.5386 0.9861 0.5283 C 0 0 1 0 0 0 -0.9812 2.2228 0.1114 C 0 0 -1.8884 1.7742 -0.8870 O 0 0 -1.3392 3.5585 -2.6351 O 0 0 -3.5658 3.7535 -1.2736 O 0 0 -1.2101 0.9058 -4.3352 O 0 0 -3.6086 -0.0242 -4.8247 O 0 0 -2.4837 -2.9201 -3.3508 O 0 0 -0.1390 -1.8152 -2.9466 O 0 0 -1.7716 -2.3699 -0.9797 O 0 0 3.4518 1.3179 -0.5151 O 0 0 1.0724 2.1248 2.0517 O 0 0 -1.6191 -0.5393 4.0255 H 0 0 3.3193 -2.4696 0.3782 H 0 0 0.3724 -4.4307 5.4563 H 0 0 1.6630 -4.7448 4.3199 H 0 0 0.6487 1.9084 -1.2678 H 0 0 1.8996 3.0942 0.4435 H 0 0 2.0699 -0.6717 -0.8257 H 0 0 3.1315 0.8001 1.4297 H 0 0 -0.9718 3.3167 0.1547 H 0 0 -1.3457 1.8338 1.0668 H 0 0 -0.6464 3.0272 -3.0788 H 0 0 -0.5073 1.1450 -3.6954 H 0 0 -2.4435 -2.8990 -4.3306 H 0 0 -2.6813 -2.4457 -0.6210 H 0 0 2.9434 1.4821 -1.3273 H 0 0 1.8342 2.3579 2.6094 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 107 > 3.77598 > -11.35031 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5132 -3.5200 5.2565 N 0 0 1.2215 -3.5109 4.8502 C 0 0 3.3802 -2.6226 4.7045 C 0 0 0.6305 -2.7131 3.9398 N 0 0 2.8626 -1.7423 3.7421 C 0 0 1.5166 -1.8467 3.4245 C 0 0 3.4551 -0.7432 3.0086 N 0 0 2.4917 -0.2516 2.2584 C 0 0 1.2968 -0.8839 2.4744 N 0 0 4.7086 -2.5942 5.0848 N 0 0 -3.1943 -0.2915 -5.1169 P 0 0 -3.6796 1.1067 -4.4713 O 0 0 -3.8819 1.5386 -2.9293 P 0 0 -2.3879 1.6909 -2.3428 O 0 0 -1.1843 2.7123 -2.6742 P 0 0 -0.3497 0.8146 0.0150 C 0 0 2 0 0 0 -0.0102 0.7594 1.4100 O 0 0 0.0513 -0.5343 -0.5734 C 0 0 2 0 0 0 0.0242 -0.6188 1.8221 C 0 0 1 0 0 0 -0.2098 -1.4819 0.5807 C 0 0 1 0 0 0 0.3025 2.0375 -0.6136 C 0 0 0.1331 2.0422 -2.0219 O 0 0 -0.9427 2.5127 -4.2609 O 0 0 -1.4412 4.1357 -2.2710 O 0 0 -4.4171 3.0607 -3.0276 O 0 0 -4.7683 0.6206 -2.1387 O 0 0 -1.6962 -0.5105 -4.5532 O 0 0 -4.1252 -1.4424 -4.8683 O 0 0 -2.9654 0.0692 -6.6753 O 0 0 -1.5652 -1.9227 0.5546 O 0 0 1.4366 -0.5460 -0.8943 O 0 0 0.5782 -4.2456 5.3222 H 0 0 2.6087 0.5549 1.5477 H 0 0 5.0431 -3.2461 5.7811 H 0 0 5.3490 -1.9282 4.6742 H 0 0 -1.4402 0.9159 -0.0375 H 0 0 -0.5205 -0.7639 -1.4782 H 0 0 -0.7591 -0.7533 2.5771 H 0 0 0.4226 -2.3751 0.5575 H 0 0 1.3769 2.0576 -0.3998 H 0 0 -0.1058 2.9561 -0.1768 H 0 0 -0.7684 1.6102 -4.6031 H 0 0 -3.8893 3.7176 -3.5295 H 0 0 -1.2454 -1.3647 -4.7240 H 0 0 -2.3686 0.8125 -6.9062 H 0 0 -2.1447 -1.1456 0.6260 H 0 0 1.6541 -1.4378 -1.2151 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 108 > 3.80568 > -11.32061 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7399 -3.8305 0.8909 N 0 0 1.4158 -2.7984 0.0778 C 0 0 2.3070 -3.5562 2.1004 C 0 0 1.5740 -1.4777 0.2888 N 0 0 2.5170 -2.2048 2.4172 C 0 0 2.1351 -1.2488 1.4854 C 0 0 3.0555 -1.6082 3.5312 N 0 0 3.0027 -0.3174 3.2849 C 0 0 2.4561 -0.0467 2.0560 N 0 0 2.6558 -4.5752 2.9671 N 0 0 -5.0765 -0.9729 -2.8691 P 0 0 -4.4000 0.1708 -1.9557 O 0 0 -3.3169 1.3210 -2.2837 P 0 0 -2.0101 0.5293 -2.7993 O 0 0 -0.9099 -0.3637 -2.0268 P 0 0 1.5589 2.2811 -0.4721 C 0 0 2 0 0 0 2.4497 1.2992 0.1075 O 0 0 0.7793 2.8999 0.6879 C 0 0 2 0 0 0 2.2579 1.2916 1.5311 C 0 0 1 0 0 0 0.8637 1.8427 1.7687 C 0 0 1 0 0 0 0.7407 1.6141 -1.5759 C 0 0 -0.1538 0.6558 -1.0264 O 0 0 -1.7885 -1.2767 -1.0213 O 0 0 -0.0052 -1.1493 -2.9322 O 0 0 -3.8900 2.0171 -3.6260 O 0 0 -3.0665 2.2757 -1.1535 O 0 0 -5.8983 -1.8960 -1.8286 O 0 0 -5.8929 -0.4635 -4.0211 O 0 0 -3.8399 -1.9188 -3.3041 O 0 0 0.7243 2.4032 3.0624 O 0 0 -0.5562 3.2219 0.3587 O 0 0 0.9687 -3.0748 -0.8709 H 0 0 3.3398 0.4631 3.9536 H 0 0 2.4906 -5.5366 2.7016 H 0 0 3.0779 -4.3694 3.8624 H 0 0 2.1904 3.0471 -0.9371 H 0 0 1.2715 3.8245 1.0143 H 0 0 3.0316 1.9312 1.9751 H 0 0 0.0810 1.0859 1.6449 H 0 0 1.4116 1.1033 -2.2748 H 0 0 0.1576 2.3585 -2.1272 H 0 0 -2.3952 -0.8358 -0.3892 H 0 0 -4.0798 1.4551 -4.4073 H 0 0 -6.7794 -1.5945 -1.5209 H 0 0 -3.2728 -2.3087 -2.6053 H 0 0 1.4090 3.0840 3.1765 H 0 0 -0.9999 3.5025 1.1771 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 109 > 3.85292 > -11.27337 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9020 -2.4374 4.7054 N 0 0 4.4211 -1.8788 3.5865 C 0 0 2.5653 -2.3043 4.9452 C 0 0 3.7904 -1.1772 2.6251 N 0 0 1.8143 -1.5879 4.0002 C 0 0 2.4807 -1.0716 2.8989 C 0 0 0.4775 -1.2748 3.9448 N 0 0 0.3337 -0.5798 2.8360 C 0 0 1.5176 -0.4292 2.1654 N 0 0 1.9907 -2.8550 6.0752 N 0 0 -2.8760 -1.3907 -5.8997 P 0 0 -4.0290 -0.5860 -5.1078 O 0 0 -3.9709 0.4034 -3.8342 P 0 0 -3.2075 -0.4424 -2.6918 O 0 0 -2.7197 -0.0581 -1.2019 P 0 0 0.2484 1.6989 -0.1947 C 0 0 2 0 0 0 0.5207 0.3333 0.1721 O 0 0 0.9809 2.5530 0.8338 C 0 0 2 0 0 0 1.7483 0.2866 0.9201 C 0 0 1 0 0 0 2.2166 1.7269 1.1295 C 0 0 1 0 0 0 -1.2576 1.9112 -0.2539 C 0 0 -1.7789 1.2416 -1.3990 O 0 0 -4.0575 0.5290 -0.5071 O 0 0 -2.0843 -1.1946 -0.4539 O 0 0 -2.8932 1.5275 -4.2682 O 0 0 -5.3047 0.9530 -3.4191 O 0 0 -2.0307 -0.2495 -6.6697 O 0 0 -2.0511 -2.3030 -5.0394 O 0 0 -3.6816 -2.1305 -7.0897 O 0 0 3.2483 2.0344 0.1954 O 0 0 0.2036 2.6855 2.0179 O 0 0 5.4881 -2.0156 3.4467 H 0 0 -0.5993 -0.1646 2.4804 H 0 0 2.5667 -3.3640 6.7316 H 0 0 1.0005 -2.7546 6.2522 H 0 0 0.6879 1.8396 -1.1900 H 0 0 1.1946 3.5526 0.4430 H 0 0 2.4638 -0.3056 0.3380 H 0 0 2.6226 1.9020 2.1308 H 0 0 -1.4933 2.9741 -0.3645 H 0 0 -1.7521 1.5337 0.6476 H 0 0 -4.5372 1.2620 -0.9483 H 0 0 -2.0013 1.2423 -4.5596 H 0 0 -1.2050 -0.5034 -7.1343 H 0 0 -4.2428 -1.5930 -7.6883 H 0 0 2.9248 1.8344 -0.6990 H 0 0 0.7304 3.1945 2.6575 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 110 > 3.85377 > -11.27252 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2639 -3.6156 4.3392 N 0 0 3.6350 -3.5121 3.0410 C 0 0 2.3315 -2.7460 4.8256 C 0 0 3.2032 -2.6412 2.1087 N 0 0 1.8176 -1.7939 3.9321 C 0 0 2.2884 -1.8076 2.6277 C 0 0 0.8898 -0.7945 4.0993 N 0 0 0.7961 -0.2132 2.9220 C 0 0 1.6193 -0.7937 1.9949 N 0 0 1.9202 -2.8115 6.1435 N 0 0 -5.7319 -0.7583 -3.8147 P 0 0 -4.1835 -1.0902 -4.1109 O 0 0 -2.7916 -0.5383 -3.5140 P 0 0 -3.0485 1.0295 -3.2285 O 0 0 -2.0971 2.1769 -2.6066 P 0 0 0.7361 1.3017 -0.5869 C 0 0 2 0 0 0 0.5141 0.0598 0.1068 O 0 0 1.9801 1.9071 0.0506 C 0 0 2 0 0 0 1.7765 -0.4203 0.5995 C 0 0 1 0 0 0 2.8134 0.6819 0.3758 C 0 0 1 0 0 0 -0.5230 2.1505 -0.4979 C 0 0 -1.5529 1.5053 -1.2407 O 0 0 -0.8098 2.1660 -3.5861 O 0 0 -2.7500 3.5175 -2.4379 O 0 0 -2.7190 -1.1954 -2.0386 O 0 0 -1.5962 -0.8302 -4.3741 O 0 0 -5.9242 0.7821 -4.2653 O 0 0 -6.7109 -1.7037 -4.4488 O 0 0 -5.8366 -0.6864 -2.2031 O 0 0 3.6376 0.3412 -0.7364 O 0 0 1.6440 2.5867 1.2539 O 0 0 4.3800 -4.2275 2.7093 H 0 0 0.1513 0.6234 2.6906 H 0 0 2.3149 -3.5117 6.7566 H 0 0 1.2297 -2.1651 6.5008 H 0 0 0.9357 1.0333 -1.6317 H 0 0 2.4706 2.6147 -0.6250 H 0 0 2.0160 -1.3337 0.0428 H 0 0 3.4742 0.8250 1.2368 H 0 0 -0.3482 3.1577 -0.8896 H 0 0 -0.8797 2.2294 0.5336 H 0 0 -0.8774 2.6050 -4.4606 H 0 0 -3.4633 -1.0608 -1.4152 H 0 0 -6.0531 0.9842 -5.2165 H 0 0 -5.2906 -0.0299 -1.7207 H 0 0 3.0655 0.1772 -1.5049 H 0 0 2.4730 2.9047 1.6509 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 111 > 3.85836 > -11.26793 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5268 -2.6260 4.1551 N 0 0 0.6768 -1.7941 3.5099 C 0 0 2.8603 -2.5389 3.8822 C 0 0 0.9591 -0.8476 2.5958 N 0 0 3.2600 -1.5800 2.9379 C 0 0 2.2775 -0.7927 2.3527 C 0 0 4.5012 -1.2480 2.4514 N 0 0 4.2805 -0.2814 1.5873 C 0 0 2.9479 0.0315 1.4893 N 0 0 3.7683 -3.3660 4.5162 N 0 0 -4.5126 -0.7073 -5.8326 P 0 0 -3.7184 -0.9690 -4.4537 O 0 0 -3.7740 -0.2357 -3.0176 P 0 0 -2.6456 -0.9838 -2.1398 O 0 0 -2.0922 -0.7261 -0.6456 P 0 0 0.2436 1.8662 0.3427 C 0 0 2 0 0 0 1.0890 0.7093 0.2033 O 0 0 0.8628 2.6862 1.4678 C 0 0 2 0 0 0 2.4183 1.0666 0.6156 C 0 0 1 0 0 0 2.3475 2.4462 1.2737 C 0 0 1 0 0 0 -1.1896 1.4157 0.5809 C 0 0 -1.6913 0.8395 -0.6218 O 0 0 -3.4244 -0.7991 0.2692 O 0 0 -1.0012 -1.6686 -0.2257 O 0 0 -3.1294 1.2183 -3.3077 O 0 0 -5.1353 -0.1979 -2.3862 O 0 0 -4.2874 0.8580 -6.1622 O 0 0 -4.1437 -1.6341 -6.9545 O 0 0 -6.0709 -0.7790 -5.4072 O 0 0 2.8871 3.4232 0.3864 O 0 0 0.4612 2.1818 2.7353 O 0 0 -0.3716 -1.9063 3.7642 H 0 0 5.0385 0.2286 1.0083 H 0 0 3.4415 -4.0429 5.1921 H 0 0 4.7568 -3.2986 4.3143 H 0 0 0.3121 2.4099 -0.6081 H 0 0 0.5682 3.7383 1.4030 H 0 0 3.0465 1.0725 -0.2834 H 0 0 2.9192 2.5037 2.2055 H 0 0 -1.8280 2.2695 0.8269 H 0 0 -1.2540 0.6838 1.3927 H 0 0 -4.1856 -0.2231 0.0439 H 0 0 -2.2382 1.2678 -3.7144 H 0 0 -3.4481 1.1374 -6.5858 H 0 0 -6.3943 -0.1925 -4.6906 H 0 0 2.4056 3.3729 -0.4566 H 0 0 0.9206 2.7029 3.4159 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 112 > 3.87983 > -11.24646 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8575 -2.2088 5.3775 N 0 0 2.5372 -0.8943 5.3185 C 0 0 2.8819 -2.9294 4.2191 C 0 0 2.2233 -0.1511 4.2395 N 0 0 2.5701 -2.2460 3.0339 C 0 0 2.2609 -0.8971 3.1244 C 0 0 2.5032 -2.6698 1.7289 N 0 0 2.1567 -1.6032 1.0398 C 0 0 2.0002 -0.5025 1.8387 N 0 0 3.2003 -4.2744 4.2271 N 0 0 -4.2482 2.1308 -3.8182 P 0 0 -4.4805 0.5804 -3.4367 O 0 0 -3.5238 -0.7058 -3.6244 P 0 0 -2.2390 -0.3885 -2.7046 O 0 0 -0.9221 -1.2525 -2.3602 P 0 0 0.9793 1.7352 -0.6479 C 0 0 2 0 0 0 2.0329 1.0659 0.0756 O 0 0 -0.0881 2.0944 0.3820 C 0 0 2 0 0 0 1.6036 0.8333 1.4284 C 0 0 1 0 0 0 0.0981 1.0442 1.4557 C 0 0 1 0 0 0 0.5373 0.8457 -1.8096 C 0 0 -0.0896 -0.3343 -1.3247 O 0 0 -1.4860 -2.4437 -1.4234 O 0 0 -0.1456 -1.7204 -3.5569 O 0 0 -4.2984 -1.8704 -2.8144 O 0 0 -3.2055 -1.0453 -5.0513 O 0 0 -5.6566 2.8512 -3.4906 O 0 0 -3.0565 2.7703 -3.1668 O 0 0 -4.1987 2.1280 -5.4343 O 0 0 -0.3504 1.5039 2.7196 O 0 0 -1.3978 2.0880 -0.1504 O 0 0 2.5328 -0.3709 6.2687 H 0 0 2.0079 -1.5777 -0.0308 H 0 0 3.4187 -4.7312 5.1020 H 0 0 3.2169 -4.8056 3.3670 H 0 0 1.4090 2.6508 -1.0703 H 0 0 0.1047 3.0960 0.7859 H 0 0 2.1368 1.5439 2.0714 H 0 0 -0.4628 0.1326 1.2219 H 0 0 1.4056 0.5407 -2.4030 H 0 0 -0.1596 1.3868 -2.4582 H 0 0 -1.9999 -2.2117 -0.6209 H 0 0 -4.5393 -1.7150 -1.8764 H 0 0 -5.8643 3.0827 -2.5603 H 0 0 -4.9475 1.7338 -5.9302 H 0 0 0.1454 2.3092 2.9453 H 0 0 -2.0133 2.2348 0.5879 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 113 > 3.88153 > -11.24476 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0093 -1.3178 5.3315 N 0 0 -0.4989 -0.6672 4.2588 C 0 0 1.1349 -2.0700 5.1665 C 0 0 -0.0422 -0.6472 2.9923 N 0 0 1.6938 -2.1136 3.8795 C 0 0 1.0650 -1.3956 2.8712 C 0 0 2.8026 -2.7630 3.3936 N 0 0 2.8496 -2.4480 2.1176 C 0 0 1.8165 -1.6235 1.7500 N 0 0 1.6909 -2.7549 6.2304 N 0 0 -0.9194 -1.2160 -4.1983 P 0 0 -2.0254 -0.3186 -3.4443 O 0 0 -2.9863 0.8774 -3.9404 P 0 0 -3.7037 1.4114 -2.5984 O 0 0 -3.2142 2.3158 -1.3554 P 0 0 -0.0172 0.2271 -0.5490 C 0 0 2 0 0 0 0.2153 -1.0148 0.1301 O 0 0 1.0455 1.1871 -0.0249 C 0 0 2 0 0 0 1.6229 -1.1107 0.4042 C 0 0 1 0 0 0 2.2401 0.2728 0.1779 C 0 0 1 0 0 0 -1.4617 0.6559 -0.3522 C 0 0 -1.6912 1.8653 -1.0579 O 0 0 -3.0450 3.7867 -2.0076 O 0 0 -4.1300 2.2825 -0.1656 O 0 0 -1.9537 2.0562 -4.3376 O 0 0 -3.9349 0.4898 -5.0376 O 0 0 0.1318 -0.1583 -4.8196 O 0 0 -0.2918 -2.2824 -3.3482 O 0 0 -1.6936 -1.7831 -5.4995 O 0 0 3.0401 0.2472 -1.0022 O 0 0 0.6493 1.7362 1.2249 O 0 0 -1.3943 -0.0844 4.4463 H 0 0 3.6018 -2.7820 1.4158 H 0 0 1.2577 -2.6988 7.1422 H 0 0 2.5256 -3.3119 6.1074 H 0 0 0.1655 0.0535 -1.6166 H 0 0 1.2261 2.0087 -0.7253 H 0 0 2.0357 -1.8589 -0.2836 H 0 0 2.8887 0.5892 1.0012 H 0 0 -1.6981 0.8030 0.7072 H 0 0 -2.1371 -0.1257 -0.7177 H 0 0 -2.4733 3.8969 -2.7964 H 0 0 -1.2673 2.3217 -3.6892 H 0 0 0.8195 0.2249 -4.2346 H 0 0 -2.1195 -1.1470 -6.1126 H 0 0 2.4837 -0.0436 -1.7445 H 0 0 1.3760 2.3007 1.5393 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 114 > 3.91358 > -11.21271 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3485 2.1898 4.4923 N 0 0 1.3317 1.8458 3.6679 C 0 0 3.3536 1.2918 4.7008 C 0 0 1.1509 0.6984 2.9874 N 0 0 3.2590 0.0591 4.0354 C 0 0 2.1576 -0.1584 3.2181 C 0 0 4.0886 -1.0357 4.0324 N 0 0 3.5064 -1.9021 3.2326 C 0 0 2.3299 -1.4202 2.7159 N 0 0 4.4143 1.5965 5.5334 N 0 0 -4.0730 -0.5433 -6.3065 P 0 0 -4.0454 0.0318 -4.8001 O 0 0 -2.8290 0.2425 -3.7611 P 0 0 -3.5491 0.6822 -2.3859 O 0 0 -2.9828 0.9217 -0.8938 P 0 0 -0.4696 -1.5751 0.6776 C 0 0 2 0 0 0 0.1116 -1.7545 1.9773 O 0 0 0.6838 -1.1699 -0.2357 C 0 0 2 0 0 0 1.4787 -2.1657 1.8025 C 0 0 1 0 0 0 1.8428 -1.9696 0.3278 C 0 0 1 0 0 0 -1.6214 -0.5859 0.7577 C 0 0 -2.2047 -0.4460 -0.5282 O 0 0 -1.7940 1.9981 -1.1060 O 0 0 -4.0263 1.3405 0.1014 O 0 0 -2.3209 -1.2639 -3.4668 O 0 0 -1.7570 1.1789 -4.2377 O 0 0 -3.2510 0.5369 -7.1823 O 0 0 -3.5938 -1.9581 -6.4539 O 0 0 -5.6043 -0.3134 -6.7723 O 0 0 1.9168 -3.2399 -0.3155 O 0 0 0.9587 0.2191 -0.1033 O 0 0 0.5589 2.5960 3.5399 H 0 0 3.8859 -2.8850 2.9885 H 0 0 4.4509 2.4996 5.9859 H 0 0 5.1557 0.9272 5.6897 H 0 0 -0.8542 -2.5522 0.3571 H 0 0 0.4617 -1.3844 -1.2858 H 0 0 1.5413 -3.2187 2.1031 H 0 0 2.8120 -1.4796 0.1885 H 0 0 -1.2884 0.3852 1.1408 H 0 0 -2.3860 -0.9519 1.4515 H 0 0 -1.0756 1.7913 -1.7410 H 0 0 -2.9729 -1.9335 -3.1697 H 0 0 -2.2707 0.5044 -7.1749 H 0 0 -5.9890 0.5864 -6.7063 H 0 0 1.0583 -3.6852 -0.2167 H 0 0 1.7266 0.4192 -0.6652 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 115 > 3.91949 > -11.2068 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9446 -3.6594 4.0536 N 0 0 1.3872 -2.5110 4.5056 C 0 0 2.4045 -3.7033 2.7697 C 0 0 1.2082 -1.3471 3.8517 N 0 0 2.2663 -2.5373 2.0007 C 0 0 1.6755 -1.4330 2.5965 C 0 0 2.6165 -2.2549 0.7027 N 0 0 2.2447 -1.0068 0.5113 C 0 0 1.6689 -0.4637 1.6280 N 0 0 2.9788 -4.8530 2.2608 N 0 0 -4.0211 -1.1823 -2.0407 P 0 0 -3.5006 -0.3858 -3.3434 O 0 0 -3.1444 1.1745 -3.5531 P 0 0 -1.7577 1.3920 -2.7611 O 0 0 -0.2717 0.7984 -2.9743 P 0 0 0.8239 2.6454 0.2626 C 0 0 2 0 0 0 1.7941 1.7751 0.8827 O 0 0 -0.5032 2.3763 0.9665 C 0 0 2 0 0 0 1.1163 0.8718 1.7746 C 0 0 1 0 0 0 -0.3637 0.9443 1.4335 C 0 0 1 0 0 0 0.8533 2.4220 -1.2495 C 0 0 0.4543 1.0953 -1.5631 O 0 0 -0.4948 -0.8027 -2.9363 O 0 0 0.4428 1.3025 -4.1935 O 0 0 -2.7186 1.2607 -5.1101 O 0 0 -4.2410 2.1203 -3.1578 O 0 0 -2.8595 -0.9916 -0.9343 O 0 0 -5.3846 -0.7656 -1.5690 O 0 0 -3.9145 -2.7435 -2.4418 O 0 0 -1.1829 0.6800 2.5598 O 0 0 -1.6259 2.5589 0.1276 O 0 0 1.0389 -2.5330 5.5326 H 0 0 2.3695 -0.4576 -0.4113 H 0 0 3.0628 -5.6725 2.8467 H 0 0 3.3149 -4.8822 1.3077 H 0 0 1.1401 3.6769 0.4559 H 0 0 -0.6132 3.0511 1.8245 H 0 0 1.3251 1.2001 2.8000 H 0 0 -0.6522 0.2392 0.6467 H 0 0 1.8715 2.5529 -1.6298 H 0 0 0.1986 3.1398 -1.7548 H 0 0 0.2668 -1.3912 -3.1252 H 0 0 -2.0096 0.6694 -5.4410 H 0 0 -1.9408 -1.2494 -1.1614 H 0 0 -3.0519 -3.0979 -2.7455 H 0 0 -0.9342 1.2956 3.2700 H 0 0 -2.4120 2.2771 0.6258 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 116 > 3.94611 > -11.18018 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1109 -1.7610 6.5104 N 0 0 3.0594 -2.6414 5.4828 C 0 0 2.6443 -0.4941 6.3120 C 0 0 2.5946 -2.4511 4.2330 N 0 0 2.1370 -0.1917 5.0389 C 0 0 2.1446 -1.1958 4.0822 C 0 0 1.6059 0.9643 4.5198 N 0 0 1.2977 0.6710 3.2741 C 0 0 1.6002 -0.6270 2.9611 N 0 0 2.6765 0.4406 7.3297 N 0 0 -5.2648 0.7506 -6.0119 P 0 0 -4.2056 0.9122 -4.8077 O 0 0 -2.7521 1.6061 -4.7252 P 0 0 -2.2297 1.2943 -3.2304 O 0 0 -2.1276 -0.0837 -2.3953 P 0 0 0.6315 -0.4127 -0.3328 C 0 0 2 0 0 0 0.2660 -0.7186 1.0259 O 0 0 2.1361 -0.1745 -0.3035 C 0 0 2 0 0 0 1.4058 -1.2969 1.6858 C 0 0 1 0 0 0 2.6041 -1.1665 0.7436 C 0 0 1 0 0 0 -0.2029 0.7617 -0.8219 C 0 0 -1.5617 0.3493 -0.9443 O 0 0 -3.6726 -0.4526 -2.0905 O 0 0 -1.3587 -1.1762 -3.0808 O 0 0 -1.8227 0.6661 -5.6562 O 0 0 -2.7296 3.0602 -5.0971 O 0 0 -4.4312 0.0840 -7.2243 O 0 0 -6.5205 0.0133 -5.6469 O 0 0 -5.5158 2.2650 -6.5191 O 0 0 2.8731 -2.4283 0.1370 O 0 0 2.4230 1.1484 0.1330 O 0 0 3.4444 -3.6326 5.6969 H 0 0 0.8573 1.3577 2.5643 H 0 0 3.0501 0.1834 8.2331 H 0 0 2.3301 1.3785 7.1798 H 0 0 0.4006 -1.3108 -0.9182 H 0 0 2.5834 -0.3222 -1.2915 H 0 0 1.1599 -2.3428 1.9034 H 0 0 3.5181 -0.8523 1.2577 H 0 0 0.1605 1.1321 -1.7861 H 0 0 -0.1884 1.5858 -0.1018 H 0 0 -4.2394 0.2145 -1.6481 H 0 0 -1.7793 -0.2949 -5.4646 H 0 0 -4.2761 -0.8845 -7.2173 H 0 0 -4.7462 2.8077 -6.7932 H 0 0 2.0615 -2.7420 -0.2965 H 0 0 3.3902 1.2355 0.1834 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 117 > 3.95427 > -11.17202 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0279 -2.9613 -0.2091 N 0 0 0.4794 -1.9335 -0.9632 C 0 0 0.3349 -2.9810 1.1194 C 0 0 1.2144 -0.8720 -0.5837 N 0 0 1.1056 -1.9175 1.6158 C 0 0 1.4899 -0.9205 0.7297 C 0 0 1.5883 -1.6582 2.8746 N 0 0 2.2535 -0.5296 2.7590 C 0 0 2.1939 -0.0176 1.4866 N 0 0 -0.0990 -4.0132 1.9300 N 0 0 -3.7337 -3.2513 -1.7642 P 0 0 -2.9846 -1.8241 -1.7616 O 0 0 -3.1176 -0.5451 -2.7353 P 0 0 -1.9581 0.4618 -2.2404 O 0 0 -1.7765 1.2579 -0.8479 P 0 0 1.6770 2.9073 -0.1037 C 0 0 2 0 0 0 2.3004 1.6152 -0.2230 O 0 0 2.4096 3.5676 1.0502 C 0 0 2 0 0 0 2.8350 1.2202 1.0559 C 0 0 1 0 0 0 2.6160 2.4050 2.0014 C 0 0 1 0 0 0 0.1744 2.7175 0.1124 C 0 0 -0.3575 2.0158 -1.0072 O 0 0 -2.8643 2.4498 -0.9499 O 0 0 -1.9112 0.3958 0.3744 O 0 0 -2.5608 -1.0872 -4.1527 O 0 0 -4.4899 0.0596 -2.7947 O 0 0 -5.2762 -2.9135 -1.4234 O 0 0 -3.5341 -4.0702 -3.0061 O 0 0 -3.2007 -3.9598 -0.4121 O 0 0 3.7393 2.6196 2.8417 O 0 0 1.6734 4.6191 1.6403 O 0 0 0.2084 -1.9689 -2.0128 H 0 0 2.7873 -0.0359 3.5596 H 0 0 -0.6518 -4.7611 1.5339 H 0 0 0.1302 -4.0272 2.9146 H 0 0 1.8393 3.4458 -1.0437 H 0 0 3.3736 3.9675 0.7128 H 0 0 3.8957 0.9786 0.9208 H 0 0 1.7446 2.2748 2.6533 H 0 0 -0.3387 3.6807 0.1900 H 0 0 -0.0257 2.1360 1.0174 H 0 0 -2.8490 3.0383 -1.7344 H 0 0 -1.6696 -1.4954 -4.1860 H 0 0 -5.8545 -2.5690 -2.1369 H 0 0 -3.3002 -3.4866 0.4412 H 0 0 4.5214 2.7438 2.2776 H 0 0 2.1633 4.9121 2.4276 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 118 > 3.95918 > -11.16711 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4831 -2.8350 4.0518 N 0 0 1.9953 -2.4498 2.8496 C 0 0 2.9878 -1.8833 4.8884 C 0 0 1.9270 -1.2111 2.3269 N 0 0 2.9638 -0.5547 4.4352 C 0 0 2.4317 -0.3042 3.1774 C 0 0 3.3866 0.6123 5.0238 N 0 0 3.1186 1.5535 4.1452 C 0 0 2.5392 1.0500 3.0079 N 0 0 3.4977 -2.2280 6.1263 N 0 0 -5.6810 0.0392 -5.5333 P 0 0 -4.2807 0.0773 -4.7331 O 0 0 -3.2685 -1.1073 -4.3125 P 0 0 -2.1388 -0.3777 -3.4200 O 0 0 -0.8587 -0.9714 -2.6352 P 0 0 1.1117 1.3040 -0.1409 C 0 0 2 0 0 0 2.2860 1.1130 0.6624 O 0 0 -0.0262 1.5585 0.8433 C 0 0 2 0 0 0 2.1244 1.8645 1.8772 C 0 0 1 0 0 0 0.6658 2.3236 1.9555 C 0 0 1 0 0 0 0.9286 0.1140 -1.0690 C 0 0 -0.2413 0.3003 -1.8514 O 0 0 -1.5187 -1.8635 -1.4582 O 0 0 0.1144 -1.7119 -3.5065 O 0 0 -4.1140 -1.9636 -3.2329 O 0 0 -2.7342 -1.9098 -5.4630 O 0 0 -5.2960 -0.4433 -7.0262 O 0 0 -6.7649 -0.7663 -4.8783 O 0 0 -6.0466 1.6016 -5.7322 O 0 0 0.5965 3.7247 1.6997 O 0 0 -0.5299 0.3306 1.3535 O 0 0 1.6084 -3.2472 2.2245 H 0 0 3.3169 2.6089 4.2754 H 0 0 3.4977 -3.1972 6.4136 H 0 0 3.8706 -1.5218 6.7463 H 0 0 1.2717 2.2090 -0.7415 H 0 0 -0.8502 2.1039 0.3723 H 0 0 2.8173 2.7132 1.8275 H 0 0 0.2178 2.1522 2.9397 H 0 0 0.8658 -0.8234 -0.5050 H 0 0 1.7924 0.0223 -1.7369 H 0 0 -2.1663 -1.4437 -0.8529 H 0 0 -4.4913 -1.5038 -2.4530 H 0 0 -5.1405 -1.3976 -7.1908 H 0 0 -5.3921 2.1884 -6.1674 H 0 0 0.9899 3.8974 0.8275 H 0 0 -1.2155 0.5463 2.0084 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 119 > 3.99606 > -11.13023 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2894 -3.0503 4.6321 N 0 0 2.6330 -1.7428 4.7085 C 0 0 1.6850 -3.5038 3.4958 C 0 0 2.4624 -0.7720 3.7904 N 0 0 1.4607 -2.5684 2.4740 C 0 0 1.8678 -1.2604 2.6907 C 0 0 0.8849 -2.6946 1.2331 N 0 0 0.9379 -1.4894 0.7066 C 0 0 1.5273 -0.5848 1.5480 N 0 0 1.3146 -4.8296 3.3706 N 0 0 -3.8230 -0.8607 -1.6578 P 0 0 -3.7479 0.0773 -2.9675 O 0 0 -3.0473 1.5058 -3.2311 P 0 0 -1.6912 1.1877 -4.0404 O 0 0 -0.3722 0.3178 -3.7242 P 0 0 1.0106 2.1222 -0.4933 C 0 0 2 0 0 0 1.8940 1.0559 -0.1020 O 0 0 -0.1231 2.1153 0.5281 C 0 0 2 0 0 0 1.7458 0.8335 1.3121 C 0 0 1 0 0 0 0.5935 1.7123 1.8031 C 0 0 1 0 0 0 0.6394 1.9644 -1.9626 C 0 0 0.0160 0.7098 -2.2037 O 0 0 -0.9372 -1.1903 -3.5845 O 0 0 0.7390 0.4651 -4.7228 O 0 0 -3.9915 2.1687 -4.3658 O 0 0 -2.8762 2.3607 -2.0097 O 0 0 -4.7813 -2.0881 -2.0883 O 0 0 -2.5025 -1.2812 -1.0831 O 0 0 -4.7466 -0.0147 -0.6347 O 0 0 1.1174 2.8650 2.4581 O 0 0 -1.1023 1.1372 0.2153 O 0 0 3.1094 -1.4381 5.6341 H 0 0 0.5649 -1.2242 -0.2726 H 0 0 1.4948 -5.4728 4.1292 H 0 0 0.8659 -5.1622 2.5279 H 0 0 1.5826 3.0527 -0.3844 H 0 0 -0.6121 3.0930 0.5827 H 0 0 2.6997 1.0957 1.7844 H 0 0 -0.0564 1.2004 2.5202 H 0 0 1.5484 2.0076 -2.5722 H 0 0 -0.0331 2.7682 -2.2773 H 0 0 -1.1266 -1.7024 -4.3992 H 0 0 -4.1535 1.6720 -5.1959 H 0 0 -4.4047 -2.8179 -2.6245 H 0 0 -5.6357 0.2758 -0.9299 H 0 0 1.7387 3.3076 1.8559 H 0 0 -1.7735 1.1581 0.9185 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 120 > 4.00414 > -11.12215 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7966 -3.4862 3.4352 N 0 0 1.3318 -2.8372 2.3422 C 0 0 2.7049 -2.8555 4.2343 C 0 0 1.6428 -1.6043 1.9008 N 0 0 3.0953 -1.5598 3.8601 C 0 0 2.5350 -1.0159 2.7120 C 0 0 3.9708 -0.6732 4.4386 N 0 0 3.9437 0.3880 3.6623 C 0 0 3.0898 0.2305 2.6001 N 0 0 3.2095 -3.4772 5.3613 N 0 0 -6.0974 -0.8528 -3.3449 P 0 0 -4.6793 -0.1271 -3.0983 O 0 0 -3.8508 0.9326 -3.9886 P 0 0 -2.4514 1.1220 -3.2080 O 0 0 -1.3626 0.0565 -2.6744 P 0 0 1.5053 1.2662 -0.3078 C 0 0 2 0 0 0 2.6170 0.6111 0.3207 O 0 0 0.6285 1.7765 0.8320 C 0 0 2 0 0 0 2.8508 1.2469 1.5885 C 0 0 1 0 0 0 1.6487 2.1452 1.8927 C 0 0 1 0 0 0 0.8336 0.3109 -1.2813 C 0 0 -0.2755 0.9568 -1.8869 O 0 0 -2.1451 -0.7212 -1.4911 O 0 0 -0.7938 -0.8387 -3.7371 O 0 0 -3.4427 0.0924 -5.3082 O 0 0 -4.5800 2.2138 -4.2720 O 0 0 -6.2714 -1.8525 -2.0878 O 0 0 -7.2558 0.0765 -3.5621 O 0 0 -5.8128 -1.8566 -4.5798 O 0 0 2.0298 3.5116 1.7486 O 0 0 -0.2103 0.7373 1.3202 O 0 0 0.6130 -3.3853 1.7428 H 0 0 4.5138 1.2940 3.8175 H 0 0 2.9021 -4.4109 5.5969 H 0 0 3.8828 -3.0078 5.9518 H 0 0 1.9047 2.1260 -0.8616 H 0 0 -0.0031 2.6107 0.5105 H 0 0 3.7786 1.8243 1.4945 H 0 0 1.2722 2.0211 2.9132 H 0 0 0.5121 -0.6077 -0.7778 H 0 0 1.5409 0.0111 -2.0625 H 0 0 -2.5461 -0.1968 -0.7657 H 0 0 -2.9623 -0.7559 -5.2009 H 0 0 -6.5903 -1.4892 -1.2345 H 0 0 -5.0827 -2.5068 -4.5024 H 0 0 2.3781 3.6402 0.8501 H 0 0 -0.7137 1.0964 2.0706 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 121 > 4.00619 > -11.1201 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0254 -1.7469 4.8957 N 0 0 -0.3499 -0.8158 3.9882 C 0 0 1.2002 -2.4129 4.7026 C 0 0 0.2889 -0.4269 2.8692 N 0 0 1.9433 -2.0818 3.5581 C 0 0 1.4360 -1.1051 2.7118 C 0 0 3.1408 -2.5600 3.0833 N 0 0 3.3575 -1.8921 1.9712 C 0 0 2.3533 -0.9970 1.7013 N 0 0 1.6274 -3.3704 5.6036 N 0 0 -3.3063 -1.7464 -4.9484 P 0 0 -4.2649 -0.7065 -4.1722 O 0 0 -4.0854 0.0762 -2.7726 P 0 0 -2.8702 1.1061 -3.0305 O 0 0 -2.1731 2.1844 -2.0527 P 0 0 0.8264 1.5183 -0.1440 C 0 0 2 0 0 0 0.9776 0.1157 0.1414 O 0 0 1.8248 2.2233 0.7653 C 0 0 2 0 0 0 2.3373 -0.1152 0.5457 C 0 0 1 0 0 0 2.9851 1.2470 0.8064 C 0 0 1 0 0 0 -0.6270 1.9206 0.0565 C 0 0 -1.4193 1.2851 -0.9420 O 0 0 -0.9702 2.7774 -2.9566 O 0 0 -3.1106 3.2212 -1.5048 O 0 0 -5.3863 1.0340 -2.7097 O 0 0 -3.9113 -0.8134 -1.5761 O 0 0 -2.9438 -2.8806 -3.8565 O 0 0 -3.8700 -2.2816 -6.2326 O 0 0 -1.9147 -0.9419 -5.1266 O 0 0 3.9082 1.5412 -0.2396 O 0 0 1.2861 2.3757 2.0726 O 0 0 -1.2918 -0.3177 4.1910 H 0 0 4.2172 -2.0091 1.3251 H 0 0 1.0635 -3.5808 6.4158 H 0 0 2.5019 -3.8579 5.4634 H 0 0 1.1113 1.6473 -1.1957 H 0 0 2.0854 3.2136 0.3787 H 0 0 2.8308 -0.6546 -0.2721 H 0 0 3.5424 1.2808 1.7483 H 0 0 -0.7433 3.0077 -0.0054 H 0 0 -1.0073 1.5813 1.0248 H 0 0 -0.3322 2.1533 -3.3634 H 0 0 -5.5643 1.6405 -3.4597 H 0 0 -3.5960 -3.5903 -3.6748 H 0 0 -1.4725 -0.5768 -4.3308 H 0 0 3.4330 1.5070 -1.0870 H 0 0 1.9665 2.8028 2.6204 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 122 > 4.02094 > -11.10535 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7166 -2.8645 5.5473 N 0 0 2.4000 -3.0898 5.3251 C 0 0 4.3465 -1.8937 4.8243 C 0 0 1.5741 -2.4713 4.4593 N 0 0 3.5724 -1.1880 3.8901 C 0 0 2.2322 -1.5246 3.7722 C 0 0 3.8935 -0.1757 3.0183 N 0 0 2.7740 0.0967 2.3816 C 0 0 1.7363 -0.6882 2.8070 N 0 0 5.6897 -1.6287 5.0134 N 0 0 -3.7127 0.1433 -6.7239 P 0 0 -3.2733 1.0679 -5.4776 O 0 0 -2.8171 0.7067 -3.9730 P 0 0 -2.5985 2.1391 -3.2601 O 0 0 -2.2879 2.5078 -1.7189 P 0 0 -0.5669 0.6067 0.6171 C 0 0 2 0 0 0 0.0316 0.6676 1.9201 O 0 0 -0.0190 -0.6581 -0.0373 C 0 0 2 0 0 0 0.3626 -0.6700 2.3326 C 0 0 1 0 0 0 0.1189 -1.6012 1.1427 C 0 0 1 0 0 0 -0.2978 1.9080 -0.1232 C 0 0 -0.8433 1.8437 -1.4310 O 0 0 -1.9784 4.0945 -1.7727 O 0 0 -3.3772 2.1204 -0.7610 O 0 0 -4.1678 0.1451 -3.2847 O 0 0 -1.6398 -0.2196 -3.8778 O 0 0 -4.9144 -0.7803 -6.1652 O 0 0 -4.0452 0.8979 -7.9783 O 0 0 -2.4874 -0.8987 -6.8899 O 0 0 -1.0966 -2.3188 1.3414 O 0 0 1.2640 -0.4119 -0.5999 O 0 0 1.9522 -3.8742 5.9257 H 0 0 2.6635 0.8472 1.6108 H 0 0 6.2123 -2.1608 5.6957 H 0 0 6.1547 -0.9103 4.4753 H 0 0 -1.6479 0.4892 0.7648 H 0 0 -0.6839 -1.0235 -0.8265 H 0 0 -0.2784 -0.9133 3.1878 H 0 0 0.9143 -2.3418 1.0118 H 0 0 0.7769 2.1034 -0.2031 H 0 0 -0.7184 2.7570 0.4286 H 0 0 -1.2938 4.4225 -2.3938 H 0 0 -4.9726 0.7054 -3.2946 H 0 0 -5.8190 -0.4041 -6.1181 H 0 0 -2.2175 -1.4396 -6.1173 H 0 0 -1.8130 -1.6782 1.4870 H 0 0 1.5932 -1.2543 -0.9570 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 123 > 4.04363 > -11.08266 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9464 -3.3483 3.5098 N 0 0 4.3961 -2.3146 2.7594 C 0 0 2.6005 -3.4969 3.6816 C 0 0 3.6851 -1.3643 2.1222 N 0 0 1.7688 -2.5548 3.0570 C 0 0 2.3700 -1.5487 2.3149 C 0 0 0.4016 -2.4207 3.0333 N 0 0 0.1749 -1.3557 2.2934 C 0 0 1.3346 -0.7947 1.8299 N 0 0 2.0930 -4.5333 4.4419 N 0 0 -4.2329 -1.3098 -2.8607 P 0 0 -2.6797 -1.0289 -3.1938 O 0 0 -1.9913 -0.1209 -4.3373 P 0 0 -2.4038 1.3936 -3.9652 O 0 0 -2.0609 2.3429 -2.7050 P 0 0 -0.1686 1.8172 0.1521 C 0 0 2 0 0 0 0.3196 0.4643 0.1263 O 0 0 0.2168 2.3586 1.5230 C 0 0 2 0 0 0 1.4687 0.3815 0.9879 C 0 0 1 0 0 0 1.5541 1.6896 1.7777 C 0 0 1 0 0 0 -1.6597 1.8213 -0.1498 C 0 0 -1.8876 1.3245 -1.4636 O 0 0 -0.5579 2.8473 -3.0231 O 0 0 -3.0512 3.4516 -2.4937 O 0 0 -0.4168 -0.2036 -3.9809 O 0 0 -2.3328 -0.5328 -5.7395 O 0 0 -4.8278 0.1189 -2.3967 O 0 0 -5.0055 -1.9793 -3.9598 O 0 0 -4.1762 -2.1527 -1.4819 O 0 0 2.6114 2.4922 1.2589 O 0 0 -0.7197 1.9338 2.5057 O 0 0 5.4740 -2.2449 2.6590 H 0 0 -0.8026 -0.9542 2.0635 H 0 0 2.7251 -5.1893 4.8797 H 0 0 1.0956 -4.6378 4.5694 H 0 0 0.3791 2.3529 -0.6315 H 0 0 0.2552 3.4527 1.5250 H 0 0 2.3446 0.2253 0.3481 H 0 0 1.7610 1.5310 2.8410 H 0 0 -2.0792 2.8273 -0.0505 H 0 0 -2.2005 1.1535 0.5281 H 0 0 0.1362 2.1852 -3.2266 H 0 0 -0.1261 0.0017 -3.0670 H 0 0 -5.0567 0.7815 -3.0831 H 0 0 -3.6921 -1.7754 -0.7171 H 0 0 2.4482 2.6449 0.3130 H 0 0 -0.4100 2.2633 3.3666 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 124 > 4.0437 > -11.08259 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2279 -3.9541 1.3242 N 0 0 2.0311 -3.2833 0.4652 C 0 0 0.5873 -3.2536 2.3043 C 0 0 2.3092 -1.9661 0.4266 N 0 0 0.8104 -1.8688 2.3505 C 0 0 1.6598 -1.3154 1.4050 C 0 0 0.3277 -0.8958 3.1889 N 0 0 0.8653 0.2265 2.7585 C 0 0 1.6783 0.0314 1.6763 N 0 0 -0.2440 -3.8928 3.2048 N 0 0 -4.1057 -2.0786 -2.5837 P 0 0 -2.6266 -1.7237 -2.0462 O 0 0 -1.4389 -0.8596 -2.7148 P 0 0 -1.9372 0.6725 -2.6270 O 0 0 -2.3268 1.6102 -1.3717 P 0 0 1.4321 2.5221 -0.6046 C 0 0 2 0 0 0 1.7436 1.1410 -0.3578 O 0 0 1.4978 3.2289 0.7473 C 0 0 2 0 0 0 2.4179 1.0161 0.9068 C 0 0 1 0 0 0 2.5530 2.4272 1.4870 C 0 0 1 0 0 0 0.1203 2.6029 -1.3770 C 0 0 -0.9289 1.9771 -0.6486 O 0 0 -2.8026 2.9918 -2.0655 O 0 0 -3.3501 1.0100 -0.4507 O 0 0 -0.2511 -0.9463 -1.6226 O 0 0 -1.0443 -1.3067 -4.0923 O 0 0 -4.8786 -0.6624 -2.6603 O 0 0 -4.1421 -2.8762 -3.8548 O 0 0 -4.8003 -2.8132 -1.3220 O 0 0 3.8493 2.9413 1.1762 O 0 0 0.2623 3.1560 1.4406 O 0 0 2.5143 -3.8896 -0.2933 H 0 0 0.6883 1.1953 3.2027 H 0 0 -0.3787 -4.8924 3.1387 H 0 0 -0.7177 -3.3707 3.9295 H 0 0 2.2355 2.9068 -1.2452 H 0 0 1.7561 4.2853 0.6207 H 0 0 3.4067 0.5800 0.7181 H 0 0 2.4552 2.4656 2.5747 H 0 0 0.2312 2.0877 -2.3366 H 0 0 -0.1483 3.6471 -1.5639 H 0 0 -2.2107 3.4332 -2.7108 H 0 0 -0.4341 -0.6714 -0.6992 H 0 0 -4.7057 -0.0685 -3.4215 H 0 0 -4.8229 -2.3487 -0.4583 H 0 0 3.9883 2.8679 0.2169 H 0 0 0.3833 3.5931 2.3007 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 125 > 4.06071 > -11.06558 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7995 -3.6009 3.4601 N 0 0 2.5182 -2.4833 3.7193 C 0 0 0.9096 -3.5833 2.4254 C 0 0 2.4897 -1.2977 3.0812 N 0 0 0.8023 -2.3903 1.6940 C 0 0 1.6050 -1.3245 2.0720 C 0 0 0.0172 -2.0448 0.6209 N 0 0 0.3323 -0.7946 0.3539 C 0 0 1.2928 -0.3130 1.2015 N 0 0 0.1524 -4.6992 2.1231 N 0 0 -3.3902 -1.8824 -1.5288 P 0 0 -3.6355 -1.1704 -2.9549 O 0 0 -2.7100 -0.2076 -3.8597 P 0 0 -2.0681 0.8379 -2.8159 O 0 0 -0.9525 1.9894 -2.9788 P 0 0 1.1789 2.9329 0.0777 C 0 0 2 0 0 0 1.7376 1.6158 -0.0832 O 0 0 0.3769 2.8791 1.3758 C 0 0 2 0 0 0 1.8791 1.0180 1.2189 C 0 0 1 0 0 0 1.2184 1.9537 2.2336 C 0 0 1 0 0 0 0.4381 3.3294 -1.1936 C 0 0 -0.6163 2.4152 -1.4590 O 0 0 0.3630 1.1750 -3.4511 O 0 0 -1.3465 3.1216 -3.8820 O 0 0 -1.4630 -1.1482 -4.2743 O 0 0 -3.4194 0.4249 -5.0213 O 0 0 -2.2132 -2.9595 -1.7806 O 0 0 -3.1367 -0.9408 -0.3872 O 0 0 -4.7017 -2.8080 -1.3323 O 0 0 2.2199 2.6956 2.9243 O 0 0 -0.9024 2.2939 1.1793 O 0 0 3.2079 -2.5535 4.5541 H 0 0 -0.1072 -0.2001 -0.4357 H 0 0 0.2605 -5.5415 2.6714 H 0 0 -0.5095 -4.6823 1.3589 H 0 0 2.0280 3.6160 0.2071 H 0 0 0.2410 3.8792 1.7989 H 0 0 2.9523 0.8914 1.4051 H 0 0 0.6354 1.4190 2.9900 H 0 0 1.1353 3.3314 -2.0388 H 0 0 0.0095 4.3318 -1.0954 H 0 0 0.6751 0.4242 -2.9029 H 0 0 -0.9314 -1.5740 -3.5696 H 0 0 -1.2794 -2.6624 -1.7418 H 0 0 -4.9314 -3.4570 -2.0311 H 0 0 2.7909 3.1305 2.2693 H 0 0 -1.3336 2.2363 2.0489 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 126 > 4.0615 > -11.06479 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3866 -2.3855 5.6278 N 0 0 1.1024 -2.0771 5.3290 C 0 0 3.3625 -2.0782 4.7248 C 0 0 0.6146 -1.4835 4.2229 N 0 0 2.9576 -1.4560 3.5339 C 0 0 1.6056 -1.1979 3.3641 C 0 0 3.6708 -1.0292 2.4398 N 0 0 2.7724 -0.5246 1.6205 C 0 0 1.5065 -0.5983 2.1362 N 0 0 4.6875 -2.3739 4.9843 N 0 0 -4.0316 -0.7325 -2.4592 P 0 0 -2.9842 0.4691 -2.7099 O 0 0 -3.2020 2.0687 -2.7314 P 0 0 -1.7481 2.6972 -3.0297 O 0 0 -0.4772 2.1995 -3.8880 P 0 0 -0.0394 0.6328 -0.6593 C 0 0 2 0 0 0 0.5672 0.9259 0.6080 O 0 0 -0.1566 -0.8860 -0.7239 C 0 0 2 0 0 0 0.2698 -0.1504 1.5162 C 0 0 1 0 0 0 -0.4389 -1.2490 0.7202 C 0 0 1 0 0 0 0.7642 1.2822 -1.7741 C 0 0 0.1653 0.9902 -3.0285 O 0 0 -1.1317 1.4444 -5.1594 O 0 0 0.4912 3.2878 -4.2530 O 0 0 -4.0099 2.3221 -4.1092 O 0 0 -3.8768 2.6255 -1.5116 O 0 0 -3.2375 -2.0767 -2.8725 O 0 0 -4.6356 -0.7665 -1.0855 O 0 0 -5.1133 -0.5657 -3.6493 O 0 0 -1.8407 -1.1962 0.9734 O 0 0 1.0777 -1.4659 -1.1271 O 0 0 0.3699 -2.3450 6.0829 H 0 0 2.9867 -0.0982 0.6500 H 0 0 4.9386 -2.8227 5.8545 H 0 0 5.4081 -2.1452 4.3130 H 0 0 -1.0462 1.0681 -0.6400 H 0 0 -0.9345 -1.1991 -1.4243 H 0 0 -0.3611 0.2596 2.3134 H 0 0 -0.0989 -2.2550 0.9865 H 0 0 1.7981 0.9213 -1.7865 H 0 0 0.8230 2.3650 -1.6125 H 0 0 -1.7494 0.6991 -5.0020 H 0 0 -3.6267 1.9969 -4.9511 H 0 0 -2.6445 -2.5007 -2.2167 H 0 0 -4.7967 -0.5496 -4.5774 H 0 0 -2.1565 -0.2969 0.7832 H 0 0 0.9679 -2.4318 -1.1025 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 127 > 4.06445 > -11.06184 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8000 -3.8069 4.4724 N 0 0 3.4014 -3.6478 3.2698 C 0 0 1.7035 -3.0489 4.7622 C 0 0 3.0691 -2.8142 2.2659 N 0 0 1.2727 -2.1456 3.7793 C 0 0 1.9873 -2.0896 2.5913 C 0 0 0.2241 -1.2584 3.7554 N 0 0 0.2957 -0.6778 2.5770 C 0 0 1.3462 -1.1472 1.8339 N 0 0 1.0537 -3.1787 5.9750 N 0 0 -2.1295 -0.5800 -4.0385 P 0 0 -2.8967 -0.4226 -2.6284 O 0 0 -4.0669 0.5529 -2.1006 P 0 0 -3.5144 2.0491 -2.3319 O 0 0 -2.4842 2.9748 -1.5048 P 0 0 0.4586 0.4170 -1.1199 C 0 0 2 0 0 0 0.5355 -0.7865 -0.3344 O 0 0 1.8169 1.0997 -0.9815 C 0 0 2 0 0 0 1.7094 -0.7313 0.4934 C 0 0 1 0 0 0 2.2454 0.6906 0.4126 C 0 0 1 0 0 0 -0.7376 1.2321 -0.6359 C 0 0 -1.0525 2.2313 -1.5935 O 0 0 -2.2903 4.2503 -2.4810 O 0 0 -2.9371 3.3304 -0.1180 O 0 0 -5.2259 0.4054 -3.2182 O 0 0 -4.5282 0.2716 -0.6999 O 0 0 -1.6782 0.9244 -4.4174 O 0 0 -1.0258 -1.5961 -4.0440 O 0 0 -3.3180 -0.8862 -5.0905 O 0 0 3.6534 0.7343 0.5654 O 0 0 1.7586 2.5036 -1.1284 O 0 0 4.2663 -4.2781 3.0937 H 0 0 -0.3814 0.0826 2.2143 H 0 0 1.3962 -3.8429 6.6559 H 0 0 0.2399 -2.6179 6.1880 H 0 0 0.2984 0.1349 -2.1655 H 0 0 2.5160 0.7080 -1.7306 H 0 0 2.4262 -1.4591 0.0955 H 0 0 1.8110 1.3564 1.1666 H 0 0 -0.5299 1.7138 0.3255 H 0 0 -1.6019 0.5785 -0.4831 H 0 0 -2.0081 4.0991 -3.4081 H 0 0 -5.0035 0.5800 -4.1574 H 0 0 -0.8978 1.3136 -3.9685 H 0 0 -3.0842 -1.1366 -6.0096 H 0 0 4.0517 0.1598 -0.1102 H 0 0 2.6409 2.8561 -0.9215 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 128 > 4.0712 > -11.05509 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3215 -2.5023 2.0972 N 0 0 -0.5818 -1.2261 1.7305 C 0 0 0.9775 -2.9145 2.1513 C 0 0 0.2856 -0.2549 1.3889 N 0 0 1.9633 -1.9712 1.8214 C 0 0 1.5498 -0.6968 1.4593 C 0 0 3.3335 -2.0640 1.7847 N 0 0 3.7459 -0.8724 1.4102 C 0 0 2.7033 -0.0074 1.1987 N 0 0 1.2945 -4.2087 2.5191 N 0 0 -4.9772 -1.7897 -3.4854 P 0 0 -3.9865 -0.8930 -2.5836 O 0 0 -3.0393 -1.2578 -1.3305 P 0 0 -2.3280 0.1366 -0.9389 O 0 0 -1.3177 1.0776 -1.7752 P 0 0 1.4705 2.9463 -0.2166 C 0 0 2 0 0 0 1.9877 1.6115 -0.3413 O 0 0 1.3358 3.1870 1.2848 C 0 0 2 0 0 0 2.8513 1.3742 0.7801 C 0 0 1 0 0 0 2.5083 2.4066 1.8582 C 0 0 1 0 0 0 0.2175 3.0898 -1.0714 C 0 0 -0.7763 2.1465 -0.6908 O 0 0 -0.0474 0.1133 -2.0449 O 0 0 -1.9158 1.6784 -3.0145 O 0 0 -4.0817 -1.4977 -0.1186 O 0 0 -2.0902 -2.3962 -1.5680 O 0 0 -5.9259 -2.5639 -2.4318 O 0 0 -5.7198 -1.0297 -4.5457 O 0 0 -4.0240 -2.9617 -4.0620 O 0 0 3.6229 3.2748 2.0507 O 0 0 0.1209 2.6579 1.7936 O 0 0 -1.6304 -0.9507 1.7100 H 0 0 4.7791 -0.5811 1.2767 H 0 0 0.5544 -4.8583 2.7481 H 0 0 2.2575 -4.5138 2.5559 H 0 0 2.2407 3.6197 -0.6157 H 0 0 1.3624 4.2572 1.5143 H 0 0 3.8822 1.4941 0.4246 H 0 0 2.2862 1.9500 2.8281 H 0 0 0.4736 2.9397 -2.1262 H 0 0 -0.2064 4.0929 -0.9640 H 0 0 0.3854 -0.3238 -1.2811 H 0 0 -4.7247 -0.7900 0.0997 H 0 0 -6.6892 -2.0872 -2.0420 H 0 0 -3.5069 -3.5053 -3.4300 H 0 0 3.8266 3.7045 1.2026 H 0 0 0.1162 2.8064 2.7545 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 129 > 4.07932 > -11.04697 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3080 -1.9981 3.6941 N 0 0 -0.5847 -1.0089 2.8131 C 0 0 0.9793 -2.4352 3.8035 C 0 0 0.2562 -0.3584 1.9875 N 0 0 1.9369 -1.8191 2.9823 C 0 0 1.5102 -0.8151 2.1235 C 0 0 3.2893 -2.0238 2.8548 N 0 0 3.6790 -1.1631 1.9401 C 0 0 2.6378 -0.4073 1.4634 N 0 0 1.3125 -3.4416 4.6907 N 0 0 -3.3112 -2.2972 -4.7700 P 0 0 -2.8076 -1.4093 -3.5217 O 0 0 -3.6261 -0.5680 -2.4145 P 0 0 -2.4847 0.1700 -1.5468 O 0 0 -2.5802 1.2512 -0.3522 P 0 0 1.2703 2.0405 -0.6071 C 0 0 2 0 0 0 1.6087 0.6624 -0.3719 O 0 0 1.7063 2.7812 0.6539 C 0 0 2 0 0 0 2.7806 0.6346 0.4605 C 0 0 1 0 0 0 2.9681 2.0352 1.0512 C 0 0 1 0 0 0 -0.1917 2.1484 -1.0224 C 0 0 -1.0507 1.6443 -0.0094 O 0 0 -3.1891 2.5679 -1.0674 O 0 0 -3.3719 0.7812 0.8343 O 0 0 -4.2934 0.6334 -3.2659 O 0 0 -4.6001 -1.3765 -1.6081 O 0 0 -1.9570 -2.7610 -5.5190 O 0 0 -4.2394 -3.4216 -4.4140 O 0 0 -3.9447 -1.2132 -5.7887 O 0 0 4.1082 2.6515 0.4568 O 0 0 0.7446 2.6604 1.6913 O 0 0 -1.6232 -0.7000 2.7681 H 0 0 4.6937 -1.0393 1.5864 H 0 0 0.5940 -3.8590 5.2663 H 0 0 2.2678 -3.7625 4.7716 H 0 0 1.8901 2.3731 -1.4503 H 0 0 1.8649 3.8453 0.4521 H 0 0 3.6238 0.3458 -0.1790 H 0 0 3.1368 2.0212 2.1329 H 0 0 -0.3513 1.5691 -1.9377 H 0 0 -0.4535 3.1931 -1.2164 H 0 0 -2.7557 2.9196 -1.8737 H 0 0 -3.7134 1.2032 -3.8143 H 0 0 -1.4525 -3.5209 -5.1586 H 0 0 -3.3918 -0.4566 -6.0781 H 0 0 3.9811 2.6674 -0.5069 H 0 0 1.0994 3.1145 2.4745 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 130 > 4.08735 > -11.03894 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2244 -2.8452 4.0826 N 0 0 3.1303 -1.5418 4.4373 C 0 0 2.6636 -3.2448 2.9043 C 0 0 2.5415 -0.5281 3.7738 N 0 0 2.0207 -2.2620 2.1354 C 0 0 2.0056 -0.9637 2.6229 C 0 0 1.3657 -2.3318 0.9295 N 0 0 0.9611 -1.1028 0.6874 C 0 0 1.3305 -0.2346 1.6796 N 0 0 2.7335 -4.5637 2.4969 N 0 0 -4.5036 -0.8061 -1.7733 P 0 0 -2.9923 -0.6134 -2.3000 O 0 0 -2.2920 -0.9376 -3.7169 P 0 0 -0.7572 -0.4714 -3.5295 O 0 0 -0.1373 0.9977 -3.2727 P 0 0 -0.0363 2.5762 0.2250 C 0 0 2 0 0 0 1.1139 1.7343 0.4163 O 0 0 -1.1165 2.0054 1.1407 C 0 0 2 0 0 0 1.0616 1.1916 1.7468 C 0 0 1 0 0 0 -0.3106 1.5272 2.3356 C 0 0 1 0 0 0 -0.3445 2.6747 -1.2637 C 0 0 -0.6639 1.3997 -1.8009 O 0 0 1.4372 0.7030 -3.0512 O 0 0 -0.4400 1.9958 -4.3525 O 0 0 -2.1934 -2.5511 -3.7351 O 0 0 -2.9814 -0.3424 -4.9102 O 0 0 -4.8739 -2.3437 -2.1005 O 0 0 -4.7262 -0.4068 -0.3437 O 0 0 -5.3952 0.0271 -2.8344 O 0 0 -0.1764 2.5782 3.2892 O 0 0 -1.7755 0.8946 0.5497 O 0 0 3.5927 -1.2804 5.3832 H 0 0 0.4032 -0.7929 -0.1852 H 0 0 3.2067 -5.2423 3.0774 H 0 0 2.3200 -4.8552 1.6215 H 0 0 0.2484 3.5737 0.5831 H 0 0 -1.8671 2.7639 1.3853 H 0 0 1.8778 1.6509 2.3163 H 0 0 -0.7691 0.6783 2.8535 H 0 0 0.5272 3.0774 -1.7917 H 0 0 -1.1949 3.3411 -1.4374 H 0 0 1.7052 0.0527 -2.3679 H 0 0 -1.7497 -3.0067 -2.9886 H 0 0 -4.5603 -3.0471 -1.4933 H 0 0 -5.3112 -0.1818 -3.7891 H 0 0 0.2506 3.3360 2.8556 H 0 0 -2.4252 0.5632 1.1929 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 131 > 4.09244 > -11.03385 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7259 -2.7098 4.4758 N 0 0 2.9588 -1.6750 4.8937 C 0 0 3.8890 -2.9048 3.1353 C 0 0 2.2994 -0.7627 4.1537 N 0 0 3.2423 -2.0047 2.2745 C 0 0 2.4884 -0.9894 2.8443 C 0 0 3.2017 -1.9244 0.9036 N 0 0 2.4367 -0.8852 0.6438 C 0 0 1.9821 -0.2821 1.7858 N 0 0 4.6592 -3.9490 2.6591 N 0 0 -5.2336 1.0287 -2.6793 P 0 0 -4.3833 0.7115 -4.0126 O 0 0 -3.0638 -0.1844 -4.2581 P 0 0 -2.0507 0.2415 -3.0787 O 0 0 -0.5612 -0.2563 -2.7112 P 0 0 0.0773 2.2420 0.2739 C 0 0 2 0 0 0 1.3408 1.7439 0.7628 O 0 0 -0.9862 1.7550 1.2548 C 0 0 2 0 0 0 1.1032 0.8698 1.8794 C 0 0 1 0 0 0 -0.3712 0.5025 1.8417 C 0 0 1 0 0 0 -0.0867 1.8141 -1.1842 C 0 0 -0.2463 0.4050 -1.2723 O 0 0 -0.7618 -1.8210 -2.3553 O 0 0 0.4690 0.0086 -3.7706 O 0 0 -3.5326 -1.6744 -3.8400 O 0 0 -2.4935 -0.0803 -5.6426 O 0 0 -6.4411 1.9791 -3.1785 O 0 0 -5.6733 -0.1786 -1.9034 O 0 0 -4.2857 2.0412 -1.8482 O 0 0 -0.8821 0.2254 3.1346 O 0 0 -2.2339 1.4994 0.6406 O 0 0 2.8635 -1.5678 5.9688 H 0 0 2.1834 -0.5325 -0.3464 H 0 0 5.1071 -4.5779 3.3116 H 0 0 4.7765 -4.0919 1.6650 H 0 0 0.1306 3.3365 0.2999 H 0 0 -1.1460 2.5078 2.0364 H 0 0 1.3732 1.4162 2.7910 H 0 0 -0.5754 -0.3723 1.2145 H 0 0 0.8025 2.0902 -1.7604 H 0 0 -0.9608 2.3017 -1.6278 H 0 0 -1.4168 -2.0690 -1.6687 H 0 0 -3.9177 -1.8179 -2.9493 H 0 0 -7.2185 1.5681 -3.6131 H 0 0 -3.9706 2.8610 -2.2849 H 0 0 -0.6983 0.9903 3.7058 H 0 0 -2.8142 1.1021 1.3122 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 132 > 4.09507 > -11.03122 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2004 -3.3852 3.5391 N 0 0 3.7247 -2.1404 3.6344 C 0 0 2.1190 -3.5805 2.7300 C 0 0 3.3240 -1.0088 3.0232 N 0 0 1.6229 -2.4613 2.0430 C 0 0 2.2630 -1.2457 2.2362 C 0 0 0.5711 -2.3189 1.1703 N 0 0 0.5719 -1.0450 0.8402 C 0 0 1.5791 -0.3526 1.4555 N 0 0 1.5486 -4.8329 2.6022 N 0 0 -5.2055 -0.5833 -3.0554 P 0 0 -3.9399 -1.4530 -2.5604 O 0 0 -2.4854 -1.0525 -1.9873 P 0 0 -1.9335 0.0638 -3.0086 O 0 0 -0.6223 1.0007 -3.0307 P 0 0 0.9329 2.6902 -0.0480 C 0 0 2 0 0 0 1.6687 1.4555 -0.0405 O 0 0 0.0731 2.6576 1.2115 C 0 0 2 0 0 0 1.8704 1.0643 1.3292 C 0 0 1 0 0 0 0.9808 1.9520 2.2042 C 0 0 1 0 0 0 0.2303 2.8610 -1.3887 C 0 0 -0.7041 1.8177 -1.6362 O 0 0 0.5936 -0.0366 -2.7876 O 0 0 -0.4873 1.8525 -4.2593 O 0 0 -2.8207 -0.2194 -0.6434 O 0 0 -1.5658 -2.2208 -1.7799 O 0 0 -4.6207 0.3085 -4.2698 O 0 0 -6.4097 -1.4054 -3.4133 O 0 0 -5.4613 0.4929 -1.8786 O 0 0 1.7901 2.9037 2.8916 O 0 0 -1.1032 1.8872 1.0200 O 0 0 4.5828 -2.0435 4.2911 H 0 0 -0.1286 -0.5759 0.1648 H 0 0 1.9389 -5.6134 3.1126 H 0 0 0.7465 -4.9765 2.0036 H 0 0 1.6762 3.4928 0.0485 H 0 0 -0.2188 3.6674 1.5165 H 0 0 2.9349 1.2014 1.5517 H 0 0 0.4332 1.3862 2.9650 H 0 0 0.9792 2.8733 -2.1888 H 0 0 -0.3121 3.8111 -1.4156 H 0 0 0.9058 -0.5870 -3.5367 H 0 0 -3.4199 0.5549 -0.7019 H 0 0 -3.8272 0.8629 -4.1112 H 0 0 -6.2745 1.0405 -1.9042 H 0 0 2.3004 3.4062 2.2345 H 0 0 -1.5750 1.8557 1.8697 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 133 > 4.11056 > -11.01573 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8754 -4.0867 2.8690 N 0 0 3.0658 -3.6115 1.6154 C 0 0 2.1104 -3.3610 3.7354 C 0 0 2.5934 -2.4772 1.0637 N 0 0 1.5695 -2.1574 3.2575 C 0 0 1.8471 -1.7966 1.9473 C 0 0 0.7764 -1.2108 3.8605 N 0 0 0.5744 -0.2944 2.9374 C 0 0 1.1977 -0.6055 1.7589 N 0 0 1.8870 -3.8049 5.0250 N 0 0 -4.1145 -1.5129 -3.8903 P 0 0 -3.2631 -0.2020 -3.4886 O 0 0 -1.8979 -0.0125 -2.6502 P 0 0 -1.7088 1.5860 -2.5351 O 0 0 -2.5915 2.7265 -1.8103 P 0 0 0.1089 2.1545 -0.0250 C 0 0 2 0 0 0 -0.0952 0.7938 0.3884 O 0 0 1.4405 2.5603 0.5964 C 0 0 2 0 0 0 1.1923 0.1709 0.5317 C 0 0 1 0 0 0 2.2488 1.2785 0.5035 C 0 0 1 0 0 0 -1.0897 2.9946 0.3919 C 0 0 -2.2979 2.5663 -0.2297 O 0 0 -1.8678 4.1041 -2.2502 O 0 0 -4.0498 2.6678 -2.1678 O 0 0 -2.3032 -0.4670 -1.1529 O 0 0 -0.7097 -0.7341 -3.2166 O 0 0 -4.4065 -2.2381 -2.4760 O 0 0 -5.3287 -1.2430 -4.7290 O 0 0 -3.0201 -2.4788 -4.5854 O 0 0 2.9539 1.2323 -0.7345 O 0 0 1.2659 2.9128 1.9630 O 0 0 3.6815 -4.2285 0.9700 H 0 0 -0.0117 0.6048 3.0699 H 0 0 2.2958 -4.6773 5.3313 H 0 0 1.3218 -3.2649 5.6662 H 0 0 0.2078 2.1404 -1.1148 H 0 0 1.8862 3.4099 0.0696 H 0 0 1.3072 -0.5319 -0.3017 H 0 0 2.9909 1.1788 1.3022 H 0 0 -0.9277 4.0546 0.1742 H 0 0 -1.2632 2.9002 1.4689 H 0 0 -0.8998 4.1995 -2.1254 H 0 0 -3.0689 -0.0363 -0.7167 H 0 0 -5.1234 -1.8895 -1.9046 H 0 0 -3.3237 -3.3081 -5.0122 H 0 0 2.3091 1.2936 -1.4593 H 0 0 2.1449 3.1157 2.3260 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 134 > 4.12458 > -11.00171 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4460 -3.3056 -0.8341 N 0 0 2.9590 -2.1223 -1.2422 C 0 0 1.7257 -3.3410 0.3230 C 0 0 2.8535 -0.9138 -0.6588 N 0 0 1.5674 -2.1311 1.0168 C 0 0 2.1368 -0.9872 0.4741 C 0 0 0.9304 -1.8419 2.1972 N 0 0 1.1102 -0.5516 2.3732 C 0 0 1.8012 0.0256 1.3361 N 0 0 1.1840 -4.5262 0.7838 N 0 0 -4.8899 -1.4721 -1.4317 P 0 0 -4.0060 -0.6419 -0.3680 O 0 0 -2.5895 -0.9872 0.3242 P 0 0 -1.5245 -0.9660 -0.8855 O 0 0 -1.0558 0.1974 -1.9000 P 0 0 1.6834 2.7671 -0.6590 C 0 0 2 0 0 0 2.5458 1.7592 -0.1019 O 0 0 1.0681 3.4692 0.5394 C 0 0 2 0 0 0 2.1281 1.4460 1.2421 C 0 0 1 0 0 0 0.9503 2.3660 1.5663 C 0 0 1 0 0 0 0.7218 2.1118 -1.6550 C 0 0 -0.0827 1.1327 -1.0136 O 0 0 -0.0555 -0.5855 -2.9013 O 0 0 -2.1791 0.9198 -2.5852 O 0 0 -2.2510 0.3483 1.1683 O 0 0 -2.5837 -2.2502 1.1349 O 0 0 -6.2281 -0.5900 -1.6323 O 0 0 -4.1821 -1.8253 -2.7073 O 0 0 -5.4102 -2.7493 -0.5878 O 0 0 1.0406 2.8824 2.8864 O 0 0 -0.1816 4.0613 0.2453 O 0 0 3.5265 -2.1520 -2.1659 H 0 0 0.7540 0.0165 3.2216 H 0 0 1.3212 -5.3773 0.2560 H 0 0 0.6497 -4.5503 1.6417 H 0 0 2.3107 3.4714 -1.2177 H 0 0 1.7410 4.2578 0.8977 H 0 0 2.9842 1.6014 1.9088 H 0 0 -0.0189 1.8645 1.4899 H 0 0 1.3023 1.6149 -2.4395 H 0 0 0.0715 2.8584 -2.1216 H 0 0 0.6849 -1.1029 -2.5204 H 0 0 -2.2499 1.2132 0.7058 H 0 0 -6.1971 0.1878 -2.2289 H 0 0 -5.8922 -2.5957 0.2524 H 0 0 1.8981 3.3314 2.9791 H 0 0 -0.5455 4.4052 1.0789 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 135 > 4.14104 > -10.98525 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3532 -2.0849 6.1775 N 0 0 2.2264 -2.6577 5.6917 C 0 0 3.8371 -0.9671 5.5621 C 0 0 1.4730 -2.2774 4.6415 N 0 0 3.1211 -0.4853 4.4557 C 0 0 1.9819 -1.1755 4.0686 C 0 0 3.3364 0.5924 3.6310 N 0 0 2.3496 0.5595 2.7607 C 0 0 1.4996 -0.4904 2.9849 N 0 0 4.9857 -0.3481 6.0174 N 0 0 -3.1307 -0.5973 -7.1338 P 0 0 -3.0056 0.3599 -5.8419 O 0 0 -2.5095 0.0593 -4.3363 P 0 0 -2.7567 1.4446 -3.5456 O 0 0 -2.7070 1.7807 -1.9674 P 0 0 -0.7009 0.2650 0.4394 C 0 0 2 0 0 0 -0.3448 0.3818 1.8245 O 0 0 0.3375 -0.6695 -0.1745 C 0 0 2 0 0 0 0.3112 -0.8348 2.2231 C 0 0 1 0 0 0 0.6079 -1.6438 0.9573 C 0 0 1 0 0 0 -0.7977 1.6506 -0.1816 C 0 0 -1.1647 1.5381 -1.5482 O 0 0 -2.8691 3.3893 -1.9275 O 0 0 -3.7213 1.0363 -1.1475 O 0 0 -3.6529 -0.9201 -3.7466 O 0 0 -1.1125 -0.4807 -4.2287 O 0 0 -3.8663 0.3112 -8.2497 O 0 0 -1.8420 -1.2177 -7.5894 O 0 0 -4.2697 -1.6668 -6.7174 O 0 0 -0.2890 -2.7489 0.8774 O 0 0 1.5289 0.0436 -0.4804 O 0 0 1.8879 -3.5426 6.2199 H 0 0 2.2043 1.2679 1.9572 H 0 0 5.4773 -0.7284 6.8140 H 0 0 5.3417 0.4799 5.5581 H 0 0 -1.6840 -0.2211 0.3993 H 0 0 -0.0345 -1.1393 -1.0905 H 0 0 -0.3697 -1.3640 2.8999 H 0 0 1.6239 -2.0519 0.9421 H 0 0 0.1561 2.1851 -0.1174 H 0 0 -1.5242 2.2639 0.3640 H 0 0 -2.2603 3.9401 -2.4639 H 0 0 -4.5878 -0.6248 -3.7721 H 0 0 -3.3352 0.9610 -8.7564 H 0 0 -5.1424 -1.3354 -6.4174 H 0 0 -1.1992 -2.4086 0.8840 H 0 0 2.1762 -0.5993 -0.8168 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 136 > 4.16407 > -10.96222 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6646 -3.6902 1.8018 N 0 0 2.8548 -2.9617 0.9985 C 0 0 4.1203 -3.1256 2.9571 C 0 0 2.4075 -1.7041 1.1725 N 0 0 3.7089 -1.8119 3.2330 C 0 0 2.8745 -1.1841 2.3178 C 0 0 3.9837 -0.9781 4.2896 N 0 0 3.3302 0.1325 4.0262 C 0 0 2.6433 0.0598 2.8407 N 0 0 4.9507 -3.8287 3.8099 N 0 0 -5.9702 0.6898 -2.5727 P 0 0 -5.1466 0.9336 -3.9390 O 0 0 -3.7204 0.3762 -4.4484 P 0 0 -2.6934 0.7282 -3.2552 O 0 0 -1.1399 0.3512 -3.0359 P 0 0 0.6039 1.3450 0.3389 C 0 0 2 0 0 0 1.9205 1.1365 0.8708 O 0 0 -0.3529 0.7359 1.3592 C 0 0 2 0 0 0 1.8248 1.1349 2.3051 C 0 0 1 0 0 0 0.3433 1.0237 2.6767 C 0 0 1 0 0 0 0.5259 0.7743 -1.0681 C 0 0 -0.7824 0.9651 -1.5839 O 0 0 -1.1730 -1.2460 -2.7821 O 0 0 -0.2326 0.7866 -4.1501 O 0 0 -3.8797 -1.2301 -4.3576 O 0 0 -3.3042 0.8816 -5.7991 O 0 0 -6.4390 -0.8544 -2.6428 O 0 0 -5.2251 1.0592 -1.3232 O 0 0 -7.3416 1.5118 -2.8078 O 0 0 -0.1077 2.2693 3.2041 O 0 0 -0.4533 -0.6699 1.1717 O 0 0 2.5225 -3.4592 0.0938 H 0 0 3.3149 1.0149 4.6515 H 0 0 5.2252 -4.7727 3.5747 H 0 0 5.2877 -3.4080 4.6653 H 0 0 0.4370 2.4295 0.2984 H 0 0 -1.3548 1.1697 1.2798 H 0 0 2.2648 2.0752 2.6593 H 0 0 0.1522 0.2620 3.4395 H 0 0 0.7831 -0.2906 -1.0809 H 0 0 1.2476 1.2823 -1.7175 H 0 0 -1.7519 -1.5999 -2.0738 H 0 0 -4.1494 -1.6321 -3.5046 H 0 0 -6.8738 -1.2538 -1.8596 H 0 0 -7.8762 1.3217 -3.6078 H 0 0 0.0598 2.9616 2.5425 H 0 0 -1.0320 -1.0170 1.8717 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 137 > 4.17082 > -10.95547 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5539 -3.7442 4.6789 N 0 0 1.5391 -3.9465 3.8055 C 0 0 3.1030 -2.4980 4.7708 C 0 0 0.9571 -3.0629 2.9727 N 0 0 2.5690 -1.5021 3.9380 C 0 0 1.5250 -1.8531 3.0950 C 0 0 2.8898 -0.1748 3.7801 N 0 0 2.0600 0.2714 2.8604 C 0 0 1.2067 -0.7043 2.4209 N 0 0 4.1383 -2.2423 5.6501 N 0 0 -3.0523 -1.7865 -4.4188 P 0 0 -2.4665 -0.5004 -3.6433 O 0 0 -3.0270 1.0054 -3.4990 P 0 0 -1.9124 1.7551 -2.6122 O 0 0 -1.7658 3.2722 -2.0917 P 0 0 -0.4641 1.2395 0.1125 C 0 0 2 0 0 0 -0.3636 0.7604 1.4623 O 0 0 0.6413 0.5253 -0.6578 C 0 0 2 0 0 0 0.1618 -0.5789 1.4195 C 0 0 1 0 0 0 0.6534 -0.8444 -0.0062 C 0 0 1 0 0 0 -0.4105 2.7606 0.1031 C 0 0 -0.4041 3.2814 -1.2189 O 0 0 -1.3522 4.0847 -3.4272 O 0 0 -2.9770 3.8158 -1.3908 O 0 0 -2.8287 1.6299 -4.9764 O 0 0 -4.4244 1.1018 -2.9600 O 0 0 -4.3755 -2.2044 -3.5921 O 0 0 -3.2696 -1.5942 -5.8911 O 0 0 -2.0002 -2.9585 -4.0533 O 0 0 -0.2596 -1.7125 -0.6739 O 0 0 1.8906 1.1687 -0.4369 O 0 0 1.1433 -4.9556 3.7743 H 0 0 2.0360 1.2845 2.4822 H 0 0 4.4913 -2.9867 6.2353 H 0 0 4.5409 -1.3175 5.7189 H 0 0 -1.4391 0.9073 -0.2627 H 0 0 0.4422 0.5054 -1.7339 H 0 0 -0.6500 -1.2558 1.7104 H 0 0 1.6363 -1.3253 -0.0350 H 0 0 0.4883 3.1210 0.6164 H 0 0 -1.2571 3.1773 0.6614 H 0 0 -0.5724 3.7859 -3.9414 H 0 0 -1.9404 1.5936 -5.3911 H 0 0 -5.2026 -1.6957 -3.7320 H 0 0 -1.8104 -3.1473 -3.1099 H 0 0 -1.1471 -1.3187 -0.6308 H 0 0 2.5719 0.6452 -0.8924 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 138 > 4.17845 > -10.94784 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0669 -3.9136 0.3256 N 0 0 1.9411 -3.0665 -0.2667 C 0 0 0.2605 -3.4349 1.3164 C 0 0 2.1439 -1.7580 -0.0204 N 0 0 0.3958 -2.0791 1.6523 C 0 0 1.3269 -1.3262 0.9537 C 0 0 -0.2465 -1.3029 2.5840 N 0 0 0.2746 -0.1013 2.4485 C 0 0 1.2114 -0.0516 1.4525 N 0 0 -0.6483 -4.2607 1.9509 N 0 0 -3.0640 -2.8049 -2.6248 P 0 0 -2.9298 -1.2160 -2.3757 O 0 0 -1.9663 -0.3662 -1.3988 P 0 0 -2.4558 1.1625 -1.5659 O 0 0 -2.3497 2.4337 -0.5754 P 0 0 1.5910 2.6311 -0.7496 C 0 0 2 0 0 0 1.7502 1.2382 -0.4200 O 0 0 1.9957 3.4046 0.4993 C 0 0 2 0 0 0 1.9780 1.0944 0.9962 C 0 0 1 0 0 0 1.6510 2.4472 1.6208 C 0 0 1 0 0 0 0.1689 2.8491 -1.2725 C 0 0 -0.7802 2.6141 -0.2427 O 0 0 -2.7190 3.6885 -1.5267 O 0 0 -3.2186 2.3224 0.6451 O 0 0 -2.4757 -0.7712 0.0807 O 0 0 -0.5014 -0.5819 -1.6383 O 0 0 -3.3331 -3.4424 -1.1649 O 0 0 -4.0740 -3.1948 -3.6646 O 0 0 -1.5550 -3.2779 -2.9636 O 0 0 2.4291 2.6956 2.7797 O 0 0 1.3237 4.6421 0.6235 O 0 0 2.5585 -3.5011 -1.0453 H 0 0 -0.0015 0.7549 3.0475 H 0 0 -0.7158 -5.2319 1.6787 H 0 0 -1.2452 -3.9036 2.6845 H 0 0 2.2861 2.8567 -1.5664 H 0 0 3.0739 3.6064 0.4841 H 0 0 3.0335 0.8335 1.1457 H 0 0 0.6001 2.5600 1.9023 H 0 0 -0.0312 2.1634 -2.1017 H 0 0 0.0493 3.8761 -1.6311 H 0 0 -2.2294 3.8129 -2.3673 H 0 0 -3.4240 -0.6575 0.3033 H 0 0 -4.2408 -3.4125 -0.7944 H 0 0 -0.8406 -3.0771 -2.3220 H 0 0 3.3679 2.6169 2.5397 H 0 0 1.5642 5.0193 1.4869 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 139 > 4.18067 > -10.94562 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3897 -3.9192 0.4884 N 0 0 0.8932 -3.1548 -0.5091 C 0 0 0.3735 -3.4143 1.7558 C 0 0 1.4078 -1.9123 -0.4401 N 0 0 0.8857 -2.1200 1.9352 C 0 0 1.3734 -1.4545 0.8214 C 0 0 1.0001 -1.3311 3.0526 N 0 0 1.5351 -0.2057 2.6265 C 0 0 1.7948 -0.2319 1.2843 N 0 0 -0.1349 -4.1542 2.8066 N 0 0 -2.9538 -2.5497 -2.6685 P 0 0 -2.3752 -1.1623 -2.0861 O 0 0 -2.5602 -0.4264 -0.6632 P 0 0 -1.7282 0.9468 -0.8030 O 0 0 -1.9626 2.2833 -1.6762 P 0 0 1.3733 2.8249 -0.2360 C 0 0 2 0 0 0 1.2587 1.3921 -0.2745 O 0 0 2.1385 3.1334 1.0441 C 0 0 2 0 0 0 2.3570 0.8134 0.4507 C 0 0 1 0 0 0 3.1011 1.9632 1.1412 C 0 0 1 0 0 0 -0.0176 3.4340 -0.3374 C 0 0 -0.5612 3.0873 -1.6089 O 0 0 -2.0004 1.7412 -3.1993 O 0 0 -3.1666 3.0868 -1.2779 O 0 0 -4.1043 0.0524 -0.6718 O 0 0 -2.1805 -1.2608 0.5250 O 0 0 -4.5541 -2.4602 -2.4674 O 0 0 -2.5234 -2.8690 -4.0707 O 0 0 -2.5012 -3.6518 -1.5756 O 0 0 4.2932 2.2596 0.4127 O 0 0 1.2589 3.1248 2.1608 O 0 0 0.8774 -3.6043 -1.4960 H 0 0 1.7472 0.6468 3.2559 H 0 0 -0.4943 -5.0836 2.6371 H 0 0 -0.1490 -3.7761 3.7440 H 0 0 1.9663 3.1050 -1.1158 H 0 0 2.6281 4.1109 0.9908 H 0 0 3.0119 0.3139 -0.2742 H 0 0 3.4114 1.7347 2.1636 H 0 0 0.0283 4.5252 -0.2749 H 0 0 -0.6774 3.0638 0.4542 H 0 0 -1.2454 1.2087 -3.5287 H 0 0 -4.4280 0.6021 -1.4169 H 0 0 -5.0851 -1.9497 -3.1150 H 0 0 -2.7523 -3.5186 -0.6368 H 0 0 4.0548 2.4386 -0.5124 H 0 0 1.7961 3.2806 2.9562 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 140 > 4.18316 > -10.94313 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0542 -2.5201 5.1757 N 0 0 2.7105 -2.6748 5.2439 C 0 0 4.5723 -1.7131 4.2049 C 0 0 1.7587 -2.1263 4.4644 N 0 0 3.6617 -1.0932 3.3353 C 0 0 2.3106 -1.3408 3.5266 C 0 0 3.8504 -0.2437 2.2719 N 0 0 2.6406 0.0208 1.8256 C 0 0 1.6726 -0.6164 2.5543 N 0 0 5.9369 -1.5238 4.0937 N 0 0 -4.9734 -0.3886 -3.7214 P 0 0 -3.8749 -0.0471 -4.8542 O 0 0 -2.3590 0.4947 -4.7289 P 0 0 -2.4750 1.8235 -3.8221 O 0 0 -1.5012 2.4758 -2.7142 P 0 0 -0.9229 0.5021 0.6261 C 0 0 2 0 0 0 -0.1063 0.7163 1.7862 O 0 0 -0.5720 -0.8921 0.1138 C 0 0 2 0 0 0 0.2345 -0.5633 2.3488 C 0 0 1 0 0 0 -0.2813 -1.6448 1.3972 C 0 0 1 0 0 0 -0.7157 1.6396 -0.3609 C 0 0 -1.5060 1.3983 -1.5117 O 0 0 -0.0283 2.3377 -3.3671 O 0 0 -1.8764 3.8727 -2.3116 O 0 0 -1.6538 -0.5883 -3.7565 O 0 0 -1.6555 0.6948 -6.0397 O 0 0 -6.2910 -0.8297 -4.5453 O 0 0 -4.5294 -1.3794 -2.6847 O 0 0 -5.3771 1.0579 -3.1223 O 0 0 -1.4844 -2.2043 1.9187 O 0 0 0.6012 -0.8477 -0.6889 O 0 0 2.3549 -3.3293 6.0324 H 0 0 2.4146 0.6622 0.9848 H 0 0 6.5605 -1.9871 4.7404 H 0 0 6.3173 -0.9250 3.3733 H 0 0 -1.9680 0.5036 0.9621 H 0 0 -1.3864 -1.3194 -0.4799 H 0 0 -0.2361 -0.6205 3.3372 H 0 0 0.4280 -2.4680 1.2641 H 0 0 0.3380 1.7371 -0.6444 H 0 0 -1.0132 2.5901 0.0958 H 0 0 0.2789 1.4546 -3.6632 H 0 0 -2.0566 -0.7726 -2.8813 H 0 0 -6.3433 -1.7416 -4.9025 H 0 0 -5.6872 1.7556 -3.7379 H 0 0 -2.1193 -1.4844 2.0714 H 0 0 0.8131 -1.7611 -0.9465 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 141 > 4.20304 > -10.92325 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2471 -3.2017 3.7965 N 0 0 4.0027 -2.2689 3.1698 C 0 0 1.8935 -3.1710 3.6269 C 0 0 3.6050 -1.2656 2.3638 N 0 0 1.3753 -2.1601 2.8025 C 0 0 2.2702 -1.2730 2.2231 C 0 0 0.0873 -1.8542 2.4346 N 0 0 0.1951 -0.8030 1.6497 C 0 0 1.4975 -0.4131 1.4873 N 0 0 1.0803 -4.1010 4.2470 N 0 0 -4.8503 -1.3227 -3.8774 P 0 0 -3.3961 -0.8507 -3.3672 O 0 0 -2.8450 -0.4051 -1.9184 P 0 0 -1.3230 0.0567 -2.1892 O 0 0 -0.6979 1.2335 -3.0997 P 0 0 0.7423 2.3952 -0.3280 C 0 0 2 0 0 0 1.0514 0.9892 -0.3467 O 0 0 1.0138 2.8407 1.1061 C 0 0 2 0 0 0 1.9976 0.6993 0.6953 C 0 0 1 0 0 0 2.1963 1.9805 1.5039 C 0 0 1 0 0 0 -0.6932 2.6003 -0.7942 C 0 0 -0.8113 2.5814 -2.2139 O 0 0 0.8858 0.9067 -3.1151 O 0 0 -1.2960 1.3563 -4.4718 O 0 0 -3.6269 0.9779 -1.6199 O 0 0 -2.9933 -1.4457 -0.8467 O 0 0 -5.8590 -0.1387 -3.4410 O 0 0 -4.9167 -1.6842 -5.3329 O 0 0 -5.2423 -2.5341 -2.8809 O 0 0 3.4137 2.6090 1.1107 O 0 0 -0.0970 2.5343 1.9410 O 0 0 5.0714 -2.3411 3.3406 H 0 0 -0.6338 -0.2922 1.1790 H 0 0 1.4924 -4.8130 4.8343 H 0 0 0.0779 -4.0768 4.1172 H 0 0 1.4422 2.8793 -1.0197 H 0 0 1.2056 3.9169 1.1595 H 0 0 2.9223 0.3608 0.2136 H 0 0 2.2564 1.8002 2.5820 H 0 0 -1.0479 3.5868 -0.4785 H 0 0 -1.3661 1.8498 -0.3697 H 0 0 1.2238 0.2329 -3.7425 H 0 0 -3.5775 1.7028 -2.2789 H 0 0 -5.9075 0.6700 -3.9939 H 0 0 -5.2358 -2.3728 -1.9134 H 0 0 3.4008 2.7304 0.1464 H 0 0 0.1401 2.7925 2.8480 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 142 > 4.20827 > -10.91802 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3783 -2.1388 5.1523 N 0 0 0.9014 -1.9930 3.8939 C 0 0 2.5112 -1.4657 5.5049 C 0 0 1.3977 -1.2505 2.8864 N 0 0 3.1080 -0.6592 4.5229 C 0 0 2.5094 -0.6048 3.2712 C 0 0 4.2311 0.1312 4.5579 N 0 0 4.3166 0.6550 3.3547 C 0 0 3.2982 0.2380 2.5354 N 0 0 3.0377 -1.5823 6.7780 N 0 0 -5.6086 1.1234 -5.4015 P 0 0 -4.3076 0.6523 -4.5724 O 0 0 -4.0223 -0.6900 -3.7232 P 0 0 -2.5739 -0.4455 -3.0555 O 0 0 -1.6986 -1.3550 -2.0493 P 0 0 1.5801 0.1167 -0.4816 C 0 0 2 0 0 0 2.5892 -0.4216 0.3856 O 0 0 1.0048 1.3234 0.2550 C 0 0 2 0 0 0 3.1383 0.6614 1.1543 C 0 0 1 0 0 0 2.2165 1.8721 0.9854 C 0 0 1 0 0 0 0.5917 -0.9775 -0.8513 C 0 0 -0.4103 -0.4422 -1.7022 O 0 0 -2.5605 -1.3397 -0.6806 O 0 0 -1.3829 -2.7271 -2.5711 O 0 0 -5.0436 -0.5731 -2.4756 O 0 0 -4.1425 -1.9627 -4.5097 O 0 0 -5.7227 0.0773 -6.6271 O 0 0 -6.8613 1.2697 -4.5879 O 0 0 -5.1247 2.4872 -6.1228 O 0 0 2.8683 2.8542 0.1832 O 0 0 0.0357 0.9338 1.2196 O 0 0 -0.0018 -2.5499 3.6688 H 0 0 5.0863 1.3376 3.0207 H 0 0 2.5780 -2.1742 7.4563 H 0 0 3.8775 -1.0827 7.0373 H 0 0 2.0863 0.4664 -1.3909 H 0 0 0.5462 2.0446 -0.4292 H 0 0 4.1446 0.8570 0.7638 H 0 0 1.9620 2.3499 1.9372 H 0 0 0.1349 -1.4198 0.0410 H 0 0 1.1101 -1.7885 -1.3751 H 0 0 -2.8153 -0.4760 -0.2919 H 0 0 -5.0245 0.2362 -1.9219 H 0 0 -6.1031 -0.8109 -6.4582 H 0 0 -4.3213 2.4653 -6.6849 H 0 0 3.0998 2.4492 -0.6697 H 0 0 -0.7613 0.6546 0.7381 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 143 > 4.21055 > -10.91574 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1299 -3.4362 3.1412 N 0 0 -0.0264 -2.9638 1.8823 C 0 0 1.0055 -2.8029 3.9739 C 0 0 0.5793 -1.9140 1.2958 N 0 0 1.6879 -1.6900 3.4574 C 0 0 1.4299 -1.3186 2.1448 C 0 0 2.6133 -0.8485 4.0256 N 0 0 2.9135 0.0156 3.0804 C 0 0 2.2279 -0.2301 1.9184 N 0 0 1.2037 -3.2501 5.2671 N 0 0 -3.3022 2.6784 -1.7943 P 0 0 -2.7451 1.2059 -2.1427 O 0 0 -3.2221 0.0952 -3.2102 P 0 0 -2.2298 -1.1563 -2.9899 O 0 0 -1.4941 -1.7695 -1.6919 P 0 0 1.8260 0.3569 -1.5619 C 0 0 2 0 0 0 2.4204 -0.3228 -0.4319 O 0 0 1.3598 1.7216 -1.0541 C 0 0 2 0 0 0 2.3636 0.5525 0.7059 C 0 0 1 0 0 0 1.2122 1.5054 0.4385 C 0 0 1 0 0 0 0.7643 -0.5496 -2.1807 C 0 0 -0.3481 -0.6951 -1.3070 O 0 0 -2.5775 -1.5926 -0.5042 O 0 0 -0.9996 -3.1769 -1.8646 O 0 0 -4.6288 -0.4305 -2.6104 O 0 0 -3.3011 0.5788 -4.6292 O 0 0 -4.8964 2.4964 -1.6077 O 0 0 -2.6182 3.3523 -0.6404 O 0 0 -3.1792 3.4813 -3.1924 O 0 0 1.3432 2.7171 1.1603 O 0 0 0.1609 2.1624 -1.6569 O 0 0 -0.7348 -3.5052 1.2646 H 0 0 3.6156 0.8326 3.1781 H 0 0 0.6958 -4.0581 5.6004 H 0 0 1.8573 -2.7826 5.8808 H 0 0 2.6234 0.4961 -2.3014 H 0 0 2.1289 2.4767 -1.2592 H 0 0 3.3226 1.0832 0.7662 H 0 0 0.2348 1.0736 0.6807 H 0 0 1.1881 -1.5418 -2.3689 H 0 0 0.4097 -0.1316 -3.1284 H 0 0 -2.9133 -0.6940 -0.3000 H 0 0 -4.6568 -0.7754 -1.6930 H 0 0 -5.2378 2.1479 -0.7569 H 0 0 -3.6094 3.1092 -3.9915 H 0 0 2.2102 3.1047 0.9526 H 0 0 -0.1121 2.9783 -1.2037 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 144 > 4.21525 > -10.91104 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1587 -3.4186 3.9905 N 0 0 0.7613 -2.9522 2.7832 C 0 0 2.1109 -2.7254 4.6788 C 0 0 1.1821 -1.8562 2.1235 N 0 0 2.6152 -1.5618 4.0762 C 0 0 2.1160 -1.2025 2.8313 C 0 0 3.5587 -0.6574 4.4993 N 0 0 3.6341 0.2331 3.5346 C 0 0 2.7831 -0.0546 2.4980 N 0 0 2.5511 -3.1614 5.9148 N 0 0 -5.3800 0.1081 -3.0629 P 0 0 -4.1168 1.0565 -2.7461 O 0 0 -2.8852 1.6068 -3.6277 P 0 0 -2.0683 0.2889 -4.0765 O 0 0 -1.1930 -0.7736 -3.2334 P 0 0 1.4692 0.5329 -0.6795 C 0 0 2 0 0 0 2.4409 -0.0988 0.1660 O 0 0 0.5430 1.2924 0.2655 C 0 0 2 0 0 0 2.6520 0.7577 1.3009 C 0 0 1 0 0 0 1.4922 1.7569 1.3557 C 0 0 1 0 0 0 0.8024 -0.5077 -1.5642 C 0 0 -0.1433 0.1335 -2.4052 O 0 0 -2.2209 -1.3057 -2.1033 O 0 0 -0.5738 -1.8583 -4.0667 O 0 0 -3.5680 2.1037 -5.0060 O 0 0 -2.0469 2.6487 -2.9454 O 0 0 -4.8400 -0.9921 -4.1151 O 0 0 -6.0438 -0.4730 -1.8482 O 0 0 -6.3567 1.0358 -3.9565 O 0 0 1.9781 3.0633 1.0559 O 0 0 -0.4263 0.4141 0.8236 O 0 0 0.0022 -3.5421 2.2810 H 0 0 4.2803 1.1005 3.5303 H 0 0 2.1636 -4.0052 6.3146 H 0 0 3.2578 -2.6461 6.4220 H 0 0 2.0046 1.2549 -1.3104 H 0 0 0.0206 2.1052 -0.2491 H 0 0 3.6153 1.2608 1.1506 H 0 0 1.0205 1.8067 2.3424 H 0 0 0.3159 -1.2872 -0.9674 H 0 0 1.5525 -1.0076 -2.1869 H 0 0 -2.6675 -0.6524 -1.5240 H 0 0 -4.0649 1.4565 -5.5499 H 0 0 -4.3308 -1.7599 -3.7784 H 0 0 -6.0134 1.4466 -4.7775 H 0 0 2.3941 3.0414 0.1775 H 0 0 -0.9615 0.9306 1.4500 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 145 > 4.21579 > -10.9105 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1555 -2.6830 1.9659 N 0 0 -1.2412 -1.3348 1.8934 C 0 0 0.0364 -3.2775 1.6752 C 0 0 -0.2877 -0.4467 1.5538 N 0 0 1.1028 -2.4358 1.3225 C 0 0 0.8707 -1.0672 1.2865 C 0 0 2.4053 -2.7156 0.9906 N 0 0 2.9584 -1.5436 0.7686 C 0 0 2.0725 -0.5098 0.9417 N 0 0 0.1741 -4.6516 1.7317 N 0 0 -2.5717 -2.2576 -2.1682 P 0 0 -2.5446 -1.0656 -1.0842 O 0 0 -3.2076 0.4040 -1.0685 P 0 0 -2.5676 1.1638 -2.3380 O 0 0 -1.0705 1.6715 -2.6591 P 0 0 1.5371 2.7466 -0.2819 C 0 0 2 0 0 0 1.8095 1.3466 -0.4560 O 0 0 1.0810 2.8686 1.1681 C 0 0 2 0 0 0 2.4086 0.8888 0.7671 C 0 0 1 0 0 0 1.9612 1.8479 1.8796 C 0 0 1 0 0 0 0.5981 3.2382 -1.3752 C 0 0 -0.6440 2.5474 -1.3682 O 0 0 -0.1724 0.3330 -2.5293 O 0 0 -0.9400 2.3779 -3.9782 O 0 0 -4.7378 0.1465 -1.5224 O 0 0 -3.0693 1.1432 0.2303 O 0 0 -4.0235 -2.9456 -1.9997 O 0 0 -2.2368 -1.8514 -3.5737 O 0 0 -1.5685 -3.3618 -1.5454 O 0 0 3.1059 2.4940 2.4339 O 0 0 -0.2828 2.5023 1.3094 O 0 0 -2.2106 -0.9153 2.1391 H 0 0 3.9891 -1.3829 0.4823 H 0 0 -0.6182 -5.2232 1.9913 H 0 0 1.0589 -5.0907 1.5163 H 0 0 2.4951 3.2713 -0.3993 H 0 0 1.2024 3.8920 1.5373 H 0 0 3.4967 0.9400 0.6320 H 0 0 1.4530 1.3448 2.7071 H 0 0 1.0799 3.1078 -2.3506 H 0 0 0.3891 4.3043 -1.2430 H 0 0 -0.2112 -0.1845 -1.6969 H 0 0 -4.9102 -0.2939 -2.3814 H 0 0 -4.8009 -2.5297 -2.4289 H 0 0 -1.7382 -3.6966 -0.6393 H 0 0 3.5557 2.9822 1.7234 H 0 0 -0.5029 2.5506 2.2553 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 146 > 4.23337 > -10.89292 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8023 -3.4788 2.4415 N 0 0 4.3719 -2.3946 1.8638 C 0 0 2.4453 -3.5094 2.5826 C 0 0 3.7766 -1.2863 1.3825 N 0 0 1.7281 -2.3989 2.1111 C 0 0 2.4456 -1.3586 1.5394 C 0 0 0.3832 -2.1176 2.1040 N 0 0 0.2841 -0.9306 1.5438 C 0 0 1.5050 -0.4293 1.1801 N 0 0 1.8187 -4.5930 3.1690 N 0 0 -4.9140 -1.0219 -2.8260 P 0 0 -3.3258 -1.2846 -2.8971 O 0 0 -2.1244 -1.1452 -1.8318 P 0 0 -2.0743 0.4248 -1.4654 O 0 0 -1.7581 1.7232 -2.3699 P 0 0 0.2934 2.6090 0.1382 C 0 0 2 0 0 0 0.6253 1.2521 -0.2069 O 0 0 0.8444 2.8060 1.5470 C 0 0 2 0 0 0 1.7832 0.8468 0.5415 C 0 0 1 0 0 0 2.1056 1.9653 1.5322 C 0 0 1 0 0 0 -1.2106 2.8105 0.0089 C 0 0 -1.6103 2.9679 -1.3496 O 0 0 -0.2550 1.4645 -2.9077 O 0 0 -2.7491 1.9594 -3.4742 O 0 0 -2.7014 -1.8209 -0.4816 O 0 0 -0.8117 -1.7101 -2.2916 O 0 0 -5.0972 0.2502 -1.8474 O 0 0 -5.5845 -0.8764 -4.1615 O 0 0 -5.4779 -2.2559 -1.9466 O 0 0 3.2022 2.7346 1.0446 O 0 0 -0.0615 2.2839 2.5121 O 0 0 5.4528 -2.4243 1.7782 H 0 0 -0.6419 -0.3962 1.3809 H 0 0 2.3717 -5.3728 3.4972 H 0 0 0.8131 -4.6137 3.2714 H 0 0 0.8248 3.2501 -0.5757 H 0 0 1.0153 3.8650 1.7641 H 0 0 2.5942 0.6777 -0.1763 H 0 0 2.3863 1.5908 2.5218 H 0 0 -1.5058 3.7323 0.5208 H 0 0 -1.7750 1.9848 0.4533 H 0 0 0.4596 1.2732 -2.2646 H 0 0 -3.5130 -1.4500 -0.0751 H 0 0 -4.9470 1.1500 -2.2078 H 0 0 -5.1064 -2.4201 -1.0545 H 0 0 2.9893 3.0408 0.1470 H 0 0 0.3510 2.3896 3.3863 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 147 > 4.24084 > -10.88545 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5138 -1.7447 5.6444 N 0 0 2.4843 -0.8660 5.6730 C 0 0 3.9092 -2.2523 4.4410 C 0 0 1.7539 -0.3911 4.6457 N 0 0 3.2094 -1.8203 3.3035 C 0 0 2.1757 -0.9127 3.4831 C 0 0 3.3511 -2.1326 1.9727 N 0 0 2.4256 -1.4291 1.3554 C 0 0 1.6897 -0.6701 2.2254 N 0 0 4.9558 -3.1517 4.3622 N 0 0 -3.0965 -1.5129 -4.0021 P 0 0 -4.1223 -0.2871 -4.2088 O 0 0 -4.2309 1.1546 -3.4944 P 0 0 -2.8749 1.9281 -3.9018 O 0 0 -1.5873 2.3469 -3.0226 P 0 0 -0.2620 0.8705 -0.1694 C 0 0 2 0 0 0 0.9064 0.8971 0.6628 O 0 0 -1.0180 -0.3948 0.2222 C 0 0 2 0 0 0 0.5946 0.2253 1.8959 C 0 0 1 0 0 0 -0.7481 -0.4879 1.7130 C 0 0 1 0 0 0 0.1527 0.9736 -1.6288 C 0 0 -0.9952 0.9507 -2.4634 O 0 0 -0.5116 2.8015 -4.1418 O 0 0 -1.8703 3.3862 -1.9765 O 0 0 -5.3657 1.9107 -4.3636 O 0 0 -4.5109 1.1066 -2.0203 O 0 0 -1.7119 -1.0229 -4.6742 O 0 0 -2.9674 -1.9992 -2.5882 O 0 0 -3.6315 -2.6336 -5.0379 O 0 0 -1.7588 0.2113 2.4359 O 0 0 -0.4620 -1.5290 -0.4313 O 0 0 2.2127 -0.4957 6.6555 H 0 0 2.2496 -1.4314 0.2886 H 0 0 5.4352 -3.4343 5.2061 H 0 0 5.2496 -3.5271 3.4707 H 0 0 -0.8695 1.7440 0.0987 H 0 0 -2.0793 -0.3267 -0.0371 H 0 0 0.5499 0.9907 2.6792 H 0 0 -0.7369 -1.5173 2.0857 H 0 0 0.8103 0.1464 -1.9169 H 0 0 0.7315 1.8897 -1.7966 H 0 0 -0.2953 2.1814 -4.8703 H 0 0 -5.2506 1.9829 -5.3349 H 0 0 -1.1221 -0.4277 -4.1643 H 0 0 -3.7344 -2.3938 -5.9833 H 0 0 -1.7622 1.1377 2.1415 H 0 0 -0.9505 -2.3112 -0.1228 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 148 > 4.25075 > -10.87554 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6622 -1.4326 5.7677 N 0 0 3.6758 -0.1107 5.4729 C 0 0 3.1524 -2.3034 4.8496 C 0 0 3.2413 0.5088 4.3580 N 0 0 2.6710 -1.7577 3.6500 C 0 0 2.7499 -0.3830 3.4837 C 0 0 2.1047 -2.3448 2.5454 N 0 0 1.8446 -1.3504 1.7237 C 0 0 2.2165 -0.1401 2.2446 N 0 0 3.1171 -3.6617 5.1025 N 0 0 -5.3241 -1.6540 -5.1642 P 0 0 -3.9772 -1.0000 -4.5649 O 0 0 -2.6276 -1.6830 -4.0027 P 0 0 -1.7811 -0.4680 -3.3613 O 0 0 -2.1954 0.6853 -2.3103 P 0 0 0.8096 1.6294 -0.2851 C 0 0 2 0 0 0 2.0110 1.0060 0.1979 O 0 0 -0.1342 1.7170 0.9113 C 0 0 2 0 0 0 2.0823 1.1704 1.6258 C 0 0 1 0 0 0 0.8262 1.9236 2.0658 C 0 0 1 0 0 0 0.2888 0.8543 -1.4863 C 0 0 -0.8376 1.5183 -2.0379 O 0 0 -3.0778 1.7062 -3.2014 O 0 0 -2.8925 0.1891 -1.0769 O 0 0 -3.1326 -2.5174 -2.7128 O 0 0 -1.8746 -2.5011 -5.0111 O 0 0 -4.8629 -2.3886 -6.5273 O 0 0 -6.0812 -2.5316 -4.2104 O 0 0 -6.1633 -0.3785 -5.6959 O 0 0 1.1242 3.3090 2.2139 O 0 0 -0.8275 0.4893 1.0957 O 0 0 4.0924 0.5341 6.2393 H 0 0 1.3886 -1.4552 0.7488 H 0 0 3.4770 -4.0171 5.9776 H 0 0 2.7396 -4.3037 4.4189 H 0 0 1.0802 2.6453 -0.6002 H 0 0 -0.8671 2.5204 0.7877 H 0 0 3.0014 1.7254 1.8468 H 0 0 0.4314 1.5707 3.0242 H 0 0 0.0489 -0.1817 -1.2204 H 0 0 1.0636 0.7990 -2.2590 H 0 0 -2.6867 2.0746 -4.0221 H 0 0 -3.6321 -2.0483 -2.0104 H 0 0 -4.4375 -3.2705 -6.4701 H 0 0 -5.7418 0.2324 -6.3375 H 0 0 1.5299 3.6282 1.3903 H 0 0 -1.3739 0.5789 1.8953 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 149 > 4.25456 > -10.87173 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1502 -3.1151 4.2951 N 0 0 3.1183 -2.2761 3.8567 C 0 0 0.8930 -2.9922 3.7791 C 0 0 3.0279 -1.2899 2.9437 N 0 0 0.6924 -1.9915 2.8158 C 0 0 1.7784 -1.2049 2.4614 C 0 0 -0.4266 -1.6117 2.1152 N 0 0 -0.0313 -0.6147 1.3520 C 0 0 1.2968 -0.3299 1.5235 N 0 0 -0.1289 -3.8232 4.1981 N 0 0 -3.4976 -2.5095 -4.8287 P 0 0 -3.3088 -1.0602 -4.1466 O 0 0 -2.5624 -0.5943 -2.7948 P 0 0 -2.8253 0.9977 -2.7138 O 0 0 -2.4395 2.0557 -1.5557 P 0 0 1.3438 2.4037 -0.5912 C 0 0 2 0 0 0 1.4981 0.9768 -0.4316 O 0 0 2.2083 3.0305 0.4941 C 0 0 2 0 0 0 2.0700 0.7061 0.8607 C 0 0 1 0 0 0 2.0908 2.0248 1.6210 C 0 0 1 0 0 0 -0.1425 2.7468 -0.5028 C 0 0 -0.8242 2.0450 -1.5362 O 0 0 -2.8074 3.4850 -2.2157 O 0 0 -3.1019 1.7904 -0.2345 O 0 0 -3.4950 -1.1903 -1.6164 O 0 0 -1.1176 -0.9919 -2.7054 O 0 0 -4.0968 -3.4525 -3.6620 O 0 0 -4.3012 -2.5067 -6.0966 O 0 0 -1.9860 -3.0547 -5.0091 O 0 0 3.1895 2.1058 2.5124 O 0 0 1.7694 4.3173 0.8787 O 0 0 4.0972 -2.4188 4.3011 H 0 0 -0.6647 -0.0723 0.6642 H 0 0 0.0563 -4.5299 4.8968 H 0 0 -1.0595 -3.7305 3.8139 H 0 0 1.7124 2.6642 -1.5897 H 0 0 3.2481 3.1105 0.1541 H 0 0 3.0767 0.3039 0.6958 H 0 0 1.1784 2.1911 2.2054 H 0 0 -0.3107 3.8191 -0.6412 H 0 0 -0.5624 2.4398 0.4598 H 0 0 -2.4249 3.7146 -3.0891 H 0 0 -4.4491 -0.9634 -1.6075 H 0 0 -5.0528 -3.3960 -3.4506 H 0 0 -1.4013 -3.0984 -4.2227 H 0 0 4.0058 1.9584 2.0053 H 0 0 2.3084 4.5944 1.6392 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 150 > 4.29107 > -10.83522 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4472 -3.9157 2.0536 N 0 0 2.4822 -3.4050 1.2537 C 0 0 4.0048 -3.1101 3.0028 C 0 0 1.9630 -2.1631 1.2495 N 0 0 3.5294 -1.7913 3.0819 C 0 0 2.5343 -1.4020 2.1953 C 0 0 3.8729 -0.7516 3.9111 N 0 0 3.1046 0.2492 3.5398 C 0 0 2.2764 -0.0928 2.5010 N 0 0 4.9932 -3.5859 3.8443 N 0 0 -4.8292 1.3378 -2.6141 P 0 0 -4.4089 0.3495 -3.8156 O 0 0 -3.1357 0.3126 -4.8040 P 0 0 -1.8543 0.1081 -3.8464 O 0 0 -0.8479 1.1734 -3.1688 P 0 0 -0.1992 0.5415 0.1462 C 0 0 2 0 0 0 1.1974 0.5231 0.4956 O 0 0 -0.9346 0.1050 1.4071 C 0 0 2 0 0 0 1.3102 0.8114 1.8991 C 0 0 1 0 0 0 -0.0885 0.7083 2.5120 C 0 0 1 0 0 0 -0.4226 -0.3439 -1.0709 C 0 0 0.1241 0.2888 -2.2256 O 0 0 0.1176 1.5989 -4.3949 O 0 0 -1.5143 2.3330 -2.4875 O 0 0 -3.2854 -1.1230 -5.5334 O 0 0 -3.0364 1.4748 -5.7487 O 0 0 -3.9213 0.8771 -1.3606 O 0 0 -4.7426 2.7980 -2.9499 O 0 0 -6.3085 0.8275 -2.2087 O 0 0 -0.5635 2.0136 2.8331 O 0 0 -0.9297 -1.3120 1.5227 O 0 0 2.0736 -4.0894 0.5182 H 0 0 3.1010 1.2357 3.9829 H 0 0 5.3052 -4.5436 3.7576 H 0 0 5.4051 -2.9867 4.5468 H 0 0 -0.4401 1.5852 -0.0890 H 0 0 -1.9734 0.4495 1.4016 H 0 0 1.7230 1.8237 1.9897 H 0 0 -0.1055 0.1214 3.4361 H 0 0 -1.4879 -0.5381 -1.2298 H 0 0 0.0927 -1.3034 -0.9643 H 0 0 0.5890 0.8963 -4.8907 H 0 0 -3.3609 -1.9294 -4.9805 H 0 0 -3.9333 1.4165 -0.5414 H 0 0 -6.4369 -0.1179 -1.9806 H 0 0 -0.5541 2.5516 2.0234 H 0 0 -1.3614 -1.5375 2.3643 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 151 > 4.30186 > -10.82443 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0473 -3.1795 -0.2692 N 0 0 2.0776 -2.3253 -0.4714 C 0 0 0.0840 -2.8399 0.6347 C 0 0 2.3080 -1.1316 0.1083 N 0 0 0.2290 -1.6089 1.2924 C 0 0 1.3358 -0.8330 0.9849 C 0 0 -0.5430 -0.9886 2.2411 N 0 0 0.0839 0.1371 2.5115 C 0 0 1.2202 0.2934 1.7649 N 0 0 -0.9787 -3.6859 0.8879 N 0 0 -4.0929 -3.0860 -1.2679 P 0 0 -3.1174 -1.8021 -1.2220 O 0 0 -2.3958 -0.9769 -2.4060 P 0 0 -1.5846 0.1933 -1.6481 O 0 0 -0.5878 1.3317 -2.2098 P 0 0 1.7814 3.1355 0.2610 C 0 0 2 0 0 0 2.3656 1.8300 0.4389 O 0 0 1.0915 3.5067 1.5752 C 0 0 2 0 0 0 2.1784 1.3879 1.7966 C 0 0 1 0 0 0 1.8134 2.6421 2.5901 C 0 0 1 0 0 0 0.9199 3.1067 -0.9962 C 0 0 -0.0662 2.0875 -0.8827 O 0 0 0.6990 0.4892 -2.7098 O 0 0 -1.1897 2.2287 -3.2522 O 0 0 -1.2344 -1.9791 -2.9158 O 0 0 -3.3212 -0.4951 -3.4850 O 0 0 -4.2896 -3.5106 0.2781 O 0 0 -5.3741 -2.8791 -2.0221 O 0 0 -3.1595 -4.2641 -1.8632 O 0 0 3.0132 3.2952 3.0081 O 0 0 -0.2912 3.1875 1.5619 O 0 0 2.8151 -2.6460 -1.1992 H 0 0 -0.2552 0.8620 3.2374 H 0 0 -1.0346 -4.5750 0.4106 H 0 0 -1.6919 -3.4327 1.5583 H 0 0 2.6220 3.8211 0.0978 H 0 0 1.1874 4.5801 1.7690 H 0 0 3.1237 0.9540 2.1437 H 0 0 1.2327 2.4422 3.4931 H 0 0 1.5506 2.8936 -1.8660 H 0 0 0.4194 4.0669 -1.1535 H 0 0 1.1405 -0.1173 -2.0787 H 0 0 -0.5924 -2.3316 -2.2637 H 0 0 -4.9318 -3.0134 0.8280 H 0 0 -2.3060 -4.4613 -1.4227 H 0 0 3.5794 3.4280 2.2291 H 0 0 -0.6525 3.4152 2.4356 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 152 > 4.31605 > -10.81024 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4921 -1.6344 4.6344 N 0 0 -0.7540 -0.7238 3.6681 C 0 0 0.5972 -2.4433 4.4932 C 0 0 -0.0709 -0.4809 2.5340 N 0 0 1.3770 -2.2714 3.3384 C 0 0 0.9909 -1.2947 2.4301 C 0 0 2.5121 -2.9136 2.9064 N 0 0 2.8134 -2.3396 1.7622 C 0 0 1.9229 -1.3501 1.4289 N 0 0 0.9091 -3.3856 5.4556 N 0 0 -0.8972 -0.2153 -4.3697 P 0 0 -2.4777 -0.5223 -4.4052 O 0 0 -3.6306 -0.4489 -3.2810 P 0 0 -3.6276 1.0796 -2.7646 O 0 0 -3.0445 1.7421 -1.4122 P 0 0 0.7429 1.2557 -0.5345 C 0 0 2 0 0 0 0.7138 -0.1454 -0.2024 O 0 0 1.8193 1.8582 0.3591 C 0 0 2 0 0 0 2.0284 -0.5320 0.2312 C 0 0 1 0 0 0 2.8466 0.7452 0.4362 C 0 0 1 0 0 0 -0.6495 1.8413 -0.3578 C 0 0 -1.4818 1.3346 -1.3959 O 0 0 -3.0338 3.3229 -1.7537 O 0 0 -3.8065 1.3794 -0.1703 O 0 0 -4.9914 -0.5432 -4.1501 O 0 0 -3.5193 -1.4804 -2.1962 O 0 0 -0.3155 -0.9091 -5.7081 O 0 0 -0.5512 1.2408 -4.2460 O 0 0 -0.3133 -1.1385 -3.1799 O 0 0 3.7920 0.8786 -0.6227 O 0 0 1.3012 2.1195 1.6572 O 0 0 -1.6317 -0.1078 3.8310 H 0 0 3.6593 -2.5913 1.1368 H 0 0 0.3249 -3.4753 6.2757 H 0 0 1.7197 -3.9808 5.3512 H 0 0 1.0450 1.3146 -1.5879 H 0 0 2.2053 2.7942 -0.0567 H 0 0 2.4537 -1.1711 -0.5522 H 0 0 3.4102 0.7444 1.3747 H 0 0 -0.6234 2.9325 -0.4344 H 0 0 -1.0866 1.5508 0.6026 H 0 0 -2.5657 3.6286 -2.5595 H 0 0 -5.1333 0.0988 -4.8779 H 0 0 -0.4852 -1.8633 -5.8588 H 0 0 -0.4827 -2.1043 -3.2012 H 0 0 3.3117 0.8645 -1.4677 H 0 0 2.0335 2.4562 2.2013 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 153 > 4.31944 > -10.80685 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0663 -3.1995 3.7266 N 0 0 1.4429 -1.9415 4.0574 C 0 0 0.8068 -3.4826 2.4173 C 0 0 1.6083 -0.8731 3.2541 N 0 0 0.9510 -2.4341 1.4958 C 0 0 1.3421 -1.1943 1.9785 C 0 0 0.7731 -2.3864 0.1352 N 0 0 1.0454 -1.1439 -0.2030 C 0 0 1.3899 -0.3796 0.8776 N 0 0 0.4187 -4.7513 2.0298 N 0 0 -1.7770 -1.9622 -2.8580 P 0 0 -1.9925 -1.3143 -1.3956 O 0 0 -3.0315 -0.1970 -0.8691 P 0 0 -2.9355 0.9952 -1.9477 O 0 0 -2.0030 2.3058 -2.0492 P 0 0 1.5425 2.7467 -0.7039 C 0 0 2 0 0 0 2.1042 1.4437 -0.4456 O 0 0 0.9509 3.2250 0.6171 C 0 0 2 0 0 0 1.7420 1.0292 0.8846 C 0 0 1 0 0 0 0.6006 1.9339 1.3220 C 0 0 1 0 0 0 0.5914 2.6579 -1.8987 C 0 0 -0.5209 1.8114 -1.6293 O 0 0 -1.8997 2.5469 -3.6460 O 0 0 -2.5217 3.4853 -1.2789 O 0 0 -4.4759 -0.8577 -1.1741 O 0 0 -2.8355 0.2225 0.5582 O 0 0 -0.5800 -3.0298 -2.6692 O 0 0 -3.0154 -2.5273 -3.4905 O 0 0 -1.0825 -0.7750 -3.7083 O 0 0 0.5593 2.1048 2.7282 O 0 0 -0.1655 4.0738 0.4565 O 0 0 1.6367 -1.7736 5.1113 H 0 0 1.0033 -0.7524 -1.2100 H 0 0 0.3239 -5.4790 2.7249 H 0 0 0.2266 -4.9581 1.0590 H 0 0 2.3717 3.4045 -0.9897 H 0 0 1.7094 3.7770 1.1862 H 0 0 2.6289 1.1353 1.5213 H 0 0 -0.3794 1.5623 1.0053 H 0 0 1.1148 2.2258 -2.7579 H 0 0 0.2454 3.6588 -2.1790 H 0 0 -1.5965 1.8088 -4.2164 H 0 0 -4.6762 -1.1578 -2.0862 H 0 0 -0.7826 -3.9053 -2.2762 H 0 0 -0.2616 -0.3634 -3.3638 H 0 0 1.4307 2.4188 3.0236 H 0 0 -0.5360 4.2408 1.3399 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 154 > 4.33251 > -10.79378 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5972 -1.0316 4.6312 N 0 0 -0.6128 0.0615 3.8333 C 0 0 0.1058 -2.1277 4.2249 C 0 0 -0.0099 0.2433 2.6436 N 0 0 0.7721 -2.0407 2.9922 C 0 0 0.6709 -0.8538 2.2793 C 0 0 1.5489 -2.9484 2.3137 N 0 0 1.9154 -2.3281 1.2133 C 0 0 1.4098 -1.0550 1.1446 N 0 0 0.1531 -3.2680 5.0050 N 0 0 -2.3829 -2.0376 -5.0195 P 0 0 -2.7035 -0.8523 -3.9722 O 0 0 -1.7863 -0.1585 -2.8401 P 0 0 -2.7646 0.9077 -2.1242 O 0 0 -2.5739 1.7769 -0.7762 P 0 0 0.8708 1.9970 -0.4451 C 0 0 2 0 0 0 0.4749 0.6374 -0.1955 O 0 0 2.1281 2.2029 0.3898 C 0 0 2 0 0 0 1.6602 -0.1341 0.0495 C 0 0 1 0 0 0 2.8058 0.8463 0.3134 C 0 0 1 0 0 0 -0.2885 2.9290 -0.1241 C 0 0 -1.3140 2.7388 -1.0938 O 0 0 -3.8331 2.7914 -0.8176 O 0 0 -2.4921 0.9530 0.4767 O 0 0 -1.6089 -1.3188 -1.7283 O 0 0 -0.4974 0.4177 -3.3493 O 0 0 -3.7953 -2.3238 -5.7497 O 0 0 -1.2474 -1.7455 -5.9566 O 0 0 -2.1705 -3.3366 -4.0821 O 0 0 3.7156 0.8167 -0.7839 O 0 0 1.7879 2.4907 1.7398 O 0 0 -1.1883 0.9031 4.2032 H 0 0 2.5424 -2.7452 0.4370 H 0 0 -0.3372 -3.2902 5.8887 H 0 0 0.6758 -4.0788 4.7021 H 0 0 1.1111 2.0559 -1.5143 H 0 0 2.7345 3.0274 0.0018 H 0 0 1.8411 -0.7431 -0.8448 H 0 0 3.3775 0.5998 1.2139 H 0 0 0.0328 3.9729 -0.1903 H 0 0 -0.6948 2.7565 0.8774 H 0 0 -3.9770 3.3330 -1.6226 H 0 0 -2.4102 -1.7369 -1.3477 H 0 0 -3.8164 -2.9345 -6.5169 H 0 0 -2.8752 -3.5814 -3.4454 H 0 0 3.2249 1.0317 -1.5953 H 0 0 2.6180 2.5610 2.2413 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 155 > 4.36191 > -10.76438 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3719 -3.3015 0.0331 N 0 0 0.8760 -2.2475 -0.6477 C 0 0 0.2770 -3.2176 1.3903 C 0 0 1.3162 -1.0699 -0.1686 N 0 0 0.7236 -2.0307 1.9921 C 0 0 1.2127 -1.0246 1.1696 C 0 0 0.7894 -1.6545 3.3101 N 0 0 1.3266 -0.4546 3.2944 C 0 0 1.5703 -0.0076 2.0187 N 0 0 -0.2309 -4.2688 2.1303 N 0 0 -2.7146 -3.2833 -1.9447 P 0 0 -2.3109 -1.7267 -2.0701 O 0 0 -2.7851 -0.4362 -1.2258 P 0 0 -2.4599 0.8250 -2.1739 O 0 0 -1.0883 1.5201 -2.6573 P 0 0 1.5592 2.7511 0.0054 C 0 0 2 0 0 0 2.1623 1.4753 0.2763 O 0 0 0.7411 3.0972 1.2454 C 0 0 2 0 0 0 2.2153 1.2607 1.6990 C 0 0 1 0 0 0 1.5755 2.4904 2.3556 C 0 0 1 0 0 0 0.8348 2.6984 -1.3346 C 0 0 -0.2715 1.8080 -1.2933 O 0 0 -0.2674 0.3121 -3.3504 O 0 0 -1.2937 2.7145 -3.5446 O 0 0 -4.3993 -0.5227 -1.2772 O 0 0 -2.2169 -0.3491 0.1605 O 0 0 -1.7247 -4.0497 -2.9655 O 0 0 -2.7159 -3.8321 -0.5480 O 0 0 -4.1488 -3.3683 -2.6869 O 0 0 2.5961 3.4019 2.7581 O 0 0 -0.5334 2.4706 1.2330 O 0 0 0.9307 -2.3700 -1.7237 H 0 0 1.5612 0.1344 4.1707 H 0 0 -0.5426 -5.1071 1.6593 H 0 0 -0.2988 -4.2056 3.1370 H 0 0 2.3898 3.4624 -0.0881 H 0 0 0.5986 4.1787 1.3356 H 0 0 3.2680 1.1418 1.9815 H 0 0 0.9864 2.2570 3.2466 H 0 0 1.5201 2.3522 -2.1158 H 0 0 0.4688 3.6956 -1.5993 H 0 0 -0.1187 -0.5120 -2.8407 H 0 0 -4.8422 -0.5842 -2.1501 H 0 0 -0.8062 -4.2419 -2.6801 H 0 0 -4.2241 -3.0422 -3.6088 H 0 0 3.1803 3.5679 1.9995 H 0 0 -0.9809 2.6999 2.0652 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 156 > 4.38775 > -10.73854 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5360 -3.2333 4.0700 N 0 0 4.2146 -2.3529 3.2965 C 0 0 2.1730 -3.1740 4.0894 C 0 0 3.7279 -1.3794 2.5029 N 0 0 1.5646 -2.1906 3.2940 C 0 0 2.3868 -1.3575 2.5499 C 0 0 0.2441 -1.8678 3.0944 N 0 0 0.2616 -0.8601 2.2478 C 0 0 1.5357 -0.5153 1.8839 N 0 0 1.4364 -4.0500 4.8646 N 0 0 -4.3592 -1.5761 -3.6820 P 0 0 -3.1054 -1.1908 -4.6156 O 0 0 -1.8007 -0.2708 -4.3943 P 0 0 -2.3512 1.1418 -3.8420 O 0 0 -2.5599 1.7237 -2.3514 P 0 0 0.5810 2.1482 -0.0553 C 0 0 2 0 0 0 0.8949 0.7436 0.0040 O 0 0 0.9744 2.7137 1.3038 C 0 0 2 0 0 0 1.9387 0.5436 0.9727 C 0 0 1 0 0 0 2.1888 1.8823 1.6687 C 0 0 1 0 0 0 -0.8851 2.3106 -0.4259 C 0 0 -1.0591 1.8655 -1.7674 O 0 0 -3.0167 3.2531 -2.6120 O 0 0 -3.5026 0.9331 -1.4918 O 0 0 -1.0709 -0.9429 -3.1170 O 0 0 -0.9253 -0.1551 -5.6089 O 0 0 -5.2273 -2.6092 -4.5708 O 0 0 -4.0049 -2.0862 -2.3157 O 0 0 -5.2702 -0.2405 -3.6828 O 0 0 3.3690 2.4815 1.1393 O 0 0 -0.0586 2.4885 2.2554 O 0 0 5.2950 -2.4458 3.3203 H 0 0 -0.6143 -0.3502 1.8708 H 0 0 1.9122 -4.7413 5.4286 H 0 0 0.4263 -4.0045 4.8738 H 0 0 1.2172 2.5685 -0.8443 H 0 0 1.1691 3.7892 1.2475 H 0 0 2.8216 0.1849 0.4311 H 0 0 2.3334 1.7799 2.7490 H 0 0 -1.1912 3.3593 -0.3642 H 0 0 -1.5245 1.7030 0.2226 H 0 0 -2.4520 3.8269 -3.1722 H 0 0 -1.5819 -1.0677 -2.2890 H 0 0 -4.9420 -3.5463 -4.6219 H 0 0 -5.5551 0.1378 -4.5417 H 0 0 3.2771 2.5438 0.1736 H 0 0 0.2567 2.8227 3.1124 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 157 > 4.40356 > -10.72273 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9081 -2.5462 5.0285 N 0 0 3.1515 -3.3769 4.2727 C 0 0 3.7174 -1.2001 4.9129 C 0 0 2.1912 -3.0647 3.3807 N 0 0 2.7361 -0.7684 4.0070 C 0 0 2.0348 -1.7341 3.3003 C 0 0 2.3072 0.4897 3.6596 N 0 0 1.3660 0.2948 2.7603 C 0 0 1.1598 -1.0355 2.5101 N 0 0 4.4655 -0.3111 5.6616 N 0 0 -3.9558 -0.4206 -3.9688 P 0 0 -3.2412 0.6336 -4.9548 O 0 0 -2.1488 1.7970 -4.7252 P 0 0 -2.6778 2.6168 -3.4427 O 0 0 -2.2398 2.6842 -1.8932 P 0 0 -1.1974 -0.4992 0.0882 C 0 0 2 0 0 0 -0.9350 -0.7538 1.4772 O 0 0 0.1290 -0.7098 -0.6367 C 0 0 2 0 0 0 0.2071 -1.6220 1.5811 C 0 0 1 0 0 0 0.7727 -1.8182 0.1737 C 0 0 1 0 0 0 -1.8209 0.8798 -0.0566 C 0 0 -2.0988 1.1437 -1.4228 O 0 0 -0.7101 3.2074 -1.9567 O 0 0 -3.1436 3.5266 -1.0395 O 0 0 -0.8430 1.0068 -4.1936 O 0 0 -1.8980 2.6467 -5.9375 O 0 0 -2.7842 -1.4235 -3.4897 O 0 0 -4.7463 0.1906 -2.8486 O 0 0 -4.8391 -1.3373 -4.9664 O 0 0 0.3668 -3.0890 -0.3295 O 0 0 0.9316 0.4616 -0.5620 O 0 0 3.3462 -4.4358 4.4044 H 0 0 0.8084 1.0778 2.2650 H 0 0 5.1624 -0.6615 6.3047 H 0 0 4.3216 0.6857 5.5733 H 0 0 -1.9135 -1.2592 -0.2498 H 0 0 -0.0232 -0.9617 -1.6904 H 0 0 -0.1390 -2.5628 2.0246 H 0 0 1.8669 -1.7934 0.1474 H 0 0 -1.1661 1.6542 0.3594 H 0 0 -2.7590 0.9286 0.5074 H 0 0 -0.0646 2.7156 -2.5077 H 0 0 -0.9227 0.4342 -3.4022 H 0 0 -2.2160 -1.1630 -2.7347 H 0 0 -4.3926 -1.7864 -5.7152 H 0 0 -0.6020 -3.1474 -0.2754 H 0 0 1.7808 0.2614 -0.9915 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 158 > 4.43025 > -10.69604 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3126 -3.7102 2.2100 N 0 0 -0.0189 -2.7466 1.3192 C 0 0 1.4121 -3.5238 2.9957 C 0 0 0.5994 -1.5756 1.0778 N 0 0 2.1297 -2.3297 2.8210 C 0 0 1.6741 -1.4284 1.8681 C 0 0 3.2581 -1.8511 3.4415 N 0 0 3.4868 -0.6848 2.8785 C 0 0 2.5564 -0.3823 1.9159 N 0 0 1.7937 -4.4791 3.9196 N 0 0 -3.4818 -2.2545 -2.2071 P 0 0 -3.9244 -1.0723 -3.2140 O 0 0 -3.2963 0.3911 -3.4830 P 0 0 -3.1079 1.0223 -2.0131 O 0 0 -2.4035 2.3611 -1.4578 P 0 0 1.0235 1.6603 -0.4130 C 0 0 2 0 0 0 1.9523 0.5972 -0.1443 O 0 0 0.5656 2.1545 0.9559 C 0 0 2 0 0 0 2.5686 0.8425 1.1309 C 0 0 1 0 0 0 1.8211 2.0024 1.7941 C 0 0 1 0 0 0 -0.0666 1.1516 -1.3447 C 0 0 -0.8399 2.2333 -1.8424 O 0 0 -2.9364 3.5139 -2.4600 O 0 0 -2.6789 2.6464 -0.0099 O 0 0 -1.7913 0.0703 -3.9761 O 0 0 -4.0909 1.2366 -4.4355 O 0 0 -2.0512 -2.7582 -2.7623 O 0 0 -3.4836 -1.8669 -0.7571 O 0 0 -4.4828 -3.4660 -2.5835 O 0 0 2.6099 3.1870 1.7166 O 0 0 -0.4467 1.3058 1.4828 O 0 0 -0.9005 -2.9462 0.7196 H 0 0 4.3028 -0.0186 3.1235 H 0 0 1.2493 -5.3249 4.0193 H 0 0 2.6123 -4.3401 4.4968 H 0 0 1.5855 2.4591 -0.9143 H 0 0 0.1793 3.1772 0.9077 H 0 0 3.6215 1.0851 0.9421 H 0 0 1.6121 1.8224 2.8535 H 0 0 -0.7009 0.3983 -0.8649 H 0 0 0.3962 0.6532 -2.2037 H 0 0 -2.8006 3.4017 -3.4248 H 0 0 -1.2296 -0.5195 -3.4300 H 0 0 -1.5364 -3.4013 -2.2300 H 0 0 -4.5354 -3.7652 -3.5160 H 0 0 2.8311 3.3508 0.7844 H 0 0 -0.6686 1.6332 2.3711 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 159 > 4.43307 > -10.69322 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.3799 -0.3255 5.8486 N 0 0 4.8983 -0.0038 4.6396 C 0 0 3.1155 -0.8359 5.9048 C 0 0 4.3313 -0.1161 3.4231 N 0 0 2.4351 -0.9934 4.6878 C 0 0 3.0928 -0.6229 3.5244 C 0 0 1.1770 -1.4649 4.4008 N 0 0 1.0697 -1.3807 3.0916 C 0 0 2.2051 -0.8804 2.5131 N 0 0 2.5418 -1.1776 7.1149 N 0 0 -5.5291 1.5895 -4.9114 P 0 0 -3.9352 1.4594 -5.1100 O 0 0 -2.8342 0.4040 -4.5877 P 0 0 -3.3075 0.0053 -3.0978 O 0 0 -2.7571 -1.1162 -2.0762 P 0 0 0.8680 -0.7616 -0.6178 C 0 0 2 0 0 0 1.6280 -1.5321 0.3258 O 0 0 0.7887 0.6523 -0.0485 C 0 0 2 0 0 0 2.4483 -0.6392 1.0996 C 0 0 1 0 0 0 2.1182 0.7900 0.6664 C 0 0 1 0 0 0 -0.4644 -1.4487 -0.8711 C 0 0 -1.2354 -0.6680 -1.7695 O 0 0 -3.5462 -0.7815 -0.7046 O 0 0 -2.9208 -2.5282 -2.5595 O 0 0 -3.1334 -0.9268 -5.4555 O 0 0 -1.4170 0.8908 -4.6814 O 0 0 -5.7328 1.8847 -3.3355 O 0 0 -6.1959 2.5909 -5.8093 O 0 0 -6.0889 0.0821 -5.0773 O 0 0 3.1168 1.2556 -0.2381 O 0 0 -0.2710 0.7523 0.8950 O 0 0 5.9057 0.3980 4.6552 H 0 0 0.1967 -1.6658 2.5208 H 0 0 3.0649 -1.0490 7.9703 H 0 0 1.6048 -1.5553 7.1530 H 0 0 1.4442 -0.7360 -1.5517 H 0 0 0.6266 1.3942 -0.8368 H 0 0 3.4939 -0.9037 0.9035 H 0 0 2.0868 1.4932 1.5049 H 0 0 -1.0158 -1.6015 0.0634 H 0 0 -0.2975 -2.4405 -1.3059 H 0 0 -3.4970 0.1281 -0.3409 H 0 0 -4.0341 -1.3132 -5.4478 H 0 0 -5.6106 2.8002 -3.0055 H 0 0 -5.7667 -0.6129 -4.4650 H 0 0 3.1858 0.6241 -0.9738 H 0 0 -0.2483 1.6514 1.2646 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 160 > 4.45242 > -10.67387 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9567 -3.3487 2.4173 N 0 0 0.6307 -2.4271 1.4815 C 0 0 1.9354 -3.0477 3.3179 C 0 0 1.1488 -1.1989 1.2934 N 0 0 2.5416 -1.7863 3.2073 C 0 0 2.1063 -0.9400 2.1965 C 0 0 3.5361 -1.1901 3.9440 N 0 0 3.7027 -0.0063 3.3958 C 0 0 2.8625 0.1931 2.3299 N 0 0 2.3049 -3.9555 4.2926 N 0 0 -5.4119 -1.4889 -3.0505 P 0 0 -4.0305 -0.7457 -2.6813 O 0 0 -3.4061 0.6717 -3.1306 P 0 0 -1.9594 0.7254 -2.4182 O 0 0 -0.7027 -0.2874 -2.4530 P 0 0 1.6841 2.0527 -0.3779 C 0 0 2 0 0 0 2.5973 1.0821 0.1617 O 0 0 0.7747 2.4382 0.7861 C 0 0 2 0 0 0 2.8200 1.4133 1.5425 C 0 0 1 0 0 0 1.7210 2.3892 1.9733 C 0 0 1 0 0 0 1.0210 1.4985 -1.6322 C 0 0 0.3274 0.2911 -1.3513 O 0 0 -1.2774 -1.6253 -1.7496 O 0 0 -0.1138 -0.5118 -3.8157 O 0 0 -3.0547 0.4608 -4.6947 O 0 0 -4.2796 1.8591 -2.8470 O 0 0 -5.4682 -1.5029 -4.6647 O 0 0 -5.5891 -2.8372 -2.4149 O 0 0 -6.5534 -0.4175 -2.6465 O 0 0 2.2917 3.6765 2.1972 O 0 0 -0.2649 1.4895 0.9747 O 0 0 -0.1530 -2.7196 0.7916 H 0 0 4.4093 0.7437 3.7248 H 0 0 1.8459 -4.8549 4.3396 H 0 0 3.0318 -3.7302 4.9583 H 0 0 2.2876 2.9240 -0.6646 H 0 0 0.3191 3.4200 0.6222 H 0 0 3.8159 1.8688 1.6079 H 0 0 1.2277 2.0897 2.9038 H 0 0 1.7830 1.2690 -2.3842 H 0 0 0.3254 2.2345 -2.0483 H 0 0 -1.6843 -1.5534 -0.8602 H 0 0 -2.4813 -0.2918 -4.9535 H 0 0 -4.9635 -2.1881 -5.1523 H 0 0 -6.5180 0.4826 -3.0349 H 0 0 2.7364 3.9615 1.3810 H 0 0 -0.7799 1.7700 1.7503 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 161 > 4.47007 > -10.65622 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7107 -3.4447 4.2601 N 0 0 3.5096 -2.5440 3.6403 C 0 0 1.3615 -3.3614 4.0739 C 0 0 3.1611 -1.5294 2.8257 N 0 0 0.8930 -2.3333 3.2414 C 0 0 1.8289 -1.4850 2.6682 C 0 0 -0.3782 -1.9782 2.8591 N 0 0 -0.2203 -0.9372 2.0696 C 0 0 1.0988 -0.6047 1.9145 N 0 0 0.5047 -4.2580 4.6841 N 0 0 -2.0826 -2.2028 -3.8933 P 0 0 -2.4964 -0.7861 -4.5484 O 0 0 -3.6686 0.2541 -4.1581 P 0 0 -3.1832 0.8600 -2.7434 O 0 0 -1.9537 1.8219 -2.3326 P 0 0 0.5704 2.0698 -0.2393 C 0 0 2 0 0 0 0.8140 0.6604 -0.0517 O 0 0 1.5436 2.7883 0.6887 C 0 0 2 0 0 0 1.6394 0.4768 1.1119 C 0 0 1 0 0 0 1.6783 1.8121 1.8388 C 0 0 1 0 0 0 -0.9053 2.3595 0.0363 C 0 0 -1.7532 1.5357 -0.7560 O 0 0 -0.6746 1.1143 -3.0241 O 0 0 -2.1458 3.2627 -2.7087 O 0 0 -3.4476 1.4778 -5.1905 O 0 0 -5.0540 -0.3217 -4.1497 O 0 0 -1.5583 -1.8115 -2.4147 O 0 0 -3.1425 -3.2639 -3.9201 O 0 0 -0.7188 -2.5922 -4.6694 O 0 0 2.8928 1.9968 2.5448 O 0 0 1.0759 4.0524 1.1132 O 0 0 4.5725 -2.6566 3.8248 H 0 0 -1.0217 -0.3945 1.5877 H 0 0 0.8812 -4.9864 5.2752 H 0 0 -0.4944 -4.1941 4.5425 H 0 0 0.7988 2.3087 -1.2826 H 0 0 2.5094 2.9323 0.1889 H 0 0 2.6314 0.1644 0.7644 H 0 0 0.8564 1.9299 2.5545 H 0 0 -1.1476 3.4102 -0.1524 H 0 0 -1.1542 2.1412 1.0796 H 0 0 -0.4974 0.1684 -2.8345 H 0 0 -3.7648 1.3815 -6.1135 H 0 0 -2.2167 -1.6172 -1.7140 H 0 0 -0.7799 -2.9771 -5.5695 H 0 0 3.6289 1.8867 1.9192 H 0 0 1.7017 4.3870 1.7781 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 162 > 4.47347 > -10.65282 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7848 -4.1461 1.7161 N 0 0 1.4165 -3.2423 0.7792 C 0 0 2.4755 -3.7106 2.8085 C 0 0 1.6376 -1.9151 0.7595 N 0 0 2.7575 -2.3375 2.8838 C 0 0 2.3160 -1.5242 1.8490 C 0 0 3.4205 -1.5977 3.8328 N 0 0 3.3804 -0.3603 3.3890 C 0 0 2.7209 -0.2615 2.1896 N 0 0 2.8744 -4.5954 3.7925 N 0 0 -5.1953 -0.5992 -2.1719 P 0 0 -4.9439 0.9654 -2.4612 O 0 0 -3.6291 1.8936 -2.3659 P 0 0 -2.5711 1.2442 -3.3969 O 0 0 -1.2743 0.3127 -3.1574 P 0 0 1.3498 1.3960 -0.5030 C 0 0 2 0 0 0 2.4941 0.7404 0.0647 O 0 0 0.3216 1.5005 0.6203 C 0 0 2 0 0 0 2.5068 0.9902 1.4800 C 0 0 1 0 0 0 1.1924 1.6822 1.8480 C 0 0 1 0 0 0 0.9007 0.6421 -1.7449 C 0 0 -0.2966 1.2176 -2.2417 O 0 0 -1.8015 -0.8328 -2.1450 O 0 0 -0.6474 -0.2118 -4.4167 O 0 0 -4.0891 3.2511 -3.1152 O 0 0 -3.1079 2.1055 -0.9743 O 0 0 -6.8005 -0.7413 -2.0560 O 0 0 -4.5648 -1.5381 -3.1585 O 0 0 -4.6959 -0.7996 -0.6473 O 0 0 1.4335 3.0696 2.0721 O 0 0 -0.4210 0.2939 0.7360 O 0 0 0.8702 -3.6422 -0.0682 H 0 0 3.8040 0.5003 3.8890 H 0 0 2.6549 -5.5778 3.7006 H 0 0 3.3881 -4.2710 4.6006 H 0 0 1.6651 2.4080 -0.7888 H 0 0 -0.3786 2.3236 0.4460 H 0 0 3.3766 1.6247 1.6893 H 0 0 0.7406 1.2809 2.7608 H 0 0 0.7547 -0.4214 -1.5271 H 0 0 1.6716 0.6990 -2.5212 H 0 0 -2.2130 -0.5631 -1.2964 H 0 0 -4.4440 3.1905 -4.0275 H 0 0 -7.3330 -0.7843 -2.8786 H 0 0 -5.0808 -0.2329 0.0547 H 0 0 1.8601 3.4397 1.2808 H 0 0 -1.0294 0.3965 1.4875 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 163 > 4.48812 > -10.63817 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5856 -1.6831 4.1052 N 0 0 -0.7888 -0.6240 3.2876 C 0 0 0.5221 -2.4553 3.9123 C 0 0 -0.0277 -0.1933 2.2646 N 0 0 1.3818 -2.0915 2.8635 C 0 0 1.0497 -0.9769 2.1050 C 0 0 2.5540 -2.6507 2.4159 N 0 0 2.9297 -1.8934 1.4086 C 0 0 2.0524 -0.8633 1.1798 N 0 0 0.7756 -3.5452 4.7242 N 0 0 -2.8761 -2.3119 -3.0211 P 0 0 -2.9089 -1.0997 -4.0802 O 0 0 -2.3962 0.4276 -4.0326 P 0 0 -3.0076 1.0501 -2.6755 O 0 0 -2.4217 1.1906 -1.1787 P 0 0 0.9766 2.0362 -0.3816 C 0 0 2 0 0 0 0.9445 0.5991 -0.3045 O 0 0 1.9982 2.4738 0.6606 C 0 0 2 0 0 0 2.2304 0.1398 0.1420 C 0 0 1 0 0 0 3.0275 1.3616 0.6042 C 0 0 1 0 0 0 -0.4288 2.5842 -0.1811 C 0 0 -1.2132 2.2547 -1.3235 O 0 0 -3.5736 2.0250 -0.4086 O 0 0 -2.0537 -0.1071 -0.5206 O 0 0 -0.8131 0.2906 -3.7306 O 0 0 -2.7180 1.2163 -5.2693 O 0 0 -3.5179 -3.5642 -3.8153 O 0 0 -1.5331 -2.5916 -2.4122 O 0 0 -4.0282 -1.9281 -1.9539 O 0 0 4.0276 1.6703 -0.3639 O 0 0 1.4078 2.5101 1.9537 O 0 0 -1.6849 -0.0455 3.4847 H 0 0 3.8217 -2.0364 0.8138 H 0 0 0.1345 -3.7712 5.4724 H 0 0 1.5993 -4.1142 4.5826 H 0 0 1.3327 2.2789 -1.3910 H 0 0 2.3998 3.4663 0.4334 H 0 0 2.7077 -0.3650 -0.7068 H 0 0 3.5397 1.2002 1.5583 H 0 0 -0.4100 3.6751 -0.0997 H 0 0 -0.9010 2.1741 0.7177 H 0 0 -3.8698 2.8805 -0.7858 H 0 0 -0.5216 -0.2222 -2.9467 H 0 0 -2.9578 -4.0612 -4.4488 H 0 0 -4.9367 -1.7541 -2.2799 H 0 0 3.5940 1.7984 -1.2244 H 0 0 2.1064 2.7477 2.5870 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 164 > 4.52137 > -10.60492 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1240 -3.0837 2.6869 N 0 0 -0.0758 -2.1800 1.7001 C 0 0 1.2715 -3.0080 3.4205 C 0 0 0.7233 -1.1692 1.3120 N 0 0 2.1738 -1.9821 3.0962 C 0 0 1.8382 -1.1241 2.0572 C 0 0 3.3912 -1.6400 3.6335 N 0 0 3.7879 -0.5954 2.9399 C 0 0 2.8817 -0.2412 1.9722 N 0 0 1.5216 -3.9108 4.4368 N 0 0 -4.9521 -1.8691 -3.3256 P 0 0 -4.0911 -0.6516 -2.7121 O 0 0 -2.9724 -0.6255 -1.5496 P 0 0 -2.5600 0.9284 -1.4185 O 0 0 -1.8330 1.9474 -2.4390 P 0 0 1.6268 1.6881 -0.5909 C 0 0 2 0 0 0 2.4490 0.5779 -0.1972 O 0 0 1.2242 2.3964 0.6997 C 0 0 2 0 0 0 3.0567 0.8849 1.0679 C 0 0 1 0 0 0 2.4393 2.1870 1.5823 C 0 0 1 0 0 0 0.4835 1.1777 -1.4537 C 0 0 -0.3807 2.2490 -1.7942 O 0 0 -1.5152 1.0490 -3.7465 O 0 0 -2.6346 3.1828 -2.7344 O 0 0 -3.8196 -0.9032 -0.2013 O 0 0 -1.8244 -1.5679 -1.7672 O 0 0 -3.8743 -2.8000 -4.0887 O 0 0 -5.8159 -2.5970 -2.3374 O 0 0 -5.7704 -1.1809 -4.5384 O 0 0 3.3651 3.2553 1.3957 O 0 0 0.0930 1.7671 1.2875 O 0 0 -1.0040 -2.2857 1.1494 H 0 0 4.7122 -0.0552 3.0930 H 0 0 0.8461 -4.6352 4.6386 H 0 0 2.3737 -3.8562 4.9779 H 0 0 2.2572 2.3624 -1.1847 H 0 0 0.9809 3.4485 0.5189 H 0 0 4.1351 0.9839 0.8926 H 0 0 2.1974 2.1507 2.6492 H 0 0 -0.0715 0.3925 -0.9325 H 0 0 0.8822 0.7294 -2.3699 H 0 0 -1.0183 0.2099 -3.6438 H 0 0 -4.5891 -0.3299 0.0023 H 0 0 -3.3187 -3.4115 -3.5600 H 0 0 -5.2731 -0.7011 -5.2344 H 0 0 3.6135 3.2865 0.4563 H 0 0 -0.0925 2.2247 2.1251 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 165 > 4.52755 > -10.59874 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7118 -2.7048 4.4759 N 0 0 3.1326 -1.5590 4.9073 C 0 0 3.6949 -2.9852 3.1406 C 0 0 2.5126 -0.6054 4.1859 N 0 0 3.0653 -2.0549 2.2997 C 0 0 2.5173 -0.9219 2.8818 C 0 0 2.8701 -2.0402 0.9400 N 0 0 2.2134 -0.9247 0.6999 C 0 0 1.9808 -0.2081 1.8422 N 0 0 4.2780 -4.1389 2.6506 N 0 0 -5.7505 -0.4095 -3.5834 P 0 0 -4.2383 0.1314 -3.7389 O 0 0 -2.9198 -0.0916 -2.8357 P 0 0 -1.7799 0.7932 -3.5572 O 0 0 -0.1799 0.8754 -3.3603 P 0 0 -0.0366 2.1430 0.3749 C 0 0 2 0 0 0 1.3067 1.7438 0.7012 O 0 0 -0.9445 1.1591 1.1084 C 0 0 2 0 0 0 1.2871 1.0643 1.9706 C 0 0 1 0 0 0 -0.1759 0.9123 2.3921 C 0 0 1 0 0 0 -0.1887 2.2528 -1.1369 C 0 0 0.0602 1.0056 -1.7681 O 0 0 0.3141 -0.6312 -3.6822 O 0 0 0.4954 1.9278 -4.1918 O 0 0 -3.2507 0.7332 -1.4858 O 0 0 -2.5531 -1.5300 -2.6139 O 0 0 -6.1935 -0.0075 -2.0829 O 0 0 -6.6960 0.0548 -4.6529 O 0 0 -5.5847 -2.0160 -3.5047 O 0 0 -0.5007 1.9054 3.3615 O 0 0 -1.0674 -0.0677 0.4036 O 0 0 3.1748 -1.3879 5.9775 H 0 0 1.8872 -0.5960 -0.2773 H 0 0 4.7291 -4.7807 3.2877 H 0 0 4.2702 -4.3391 1.6597 H 0 0 -0.1720 3.1447 0.8026 H 0 0 -1.9436 1.5793 1.2601 H 0 0 1.8648 1.6724 2.6768 H 0 0 -0.3926 -0.0620 2.8417 H 0 0 0.5388 2.9717 -1.5286 H 0 0 -1.1947 2.5967 -1.3949 H 0 0 -0.0800 -1.3754 -3.1792 H 0 0 -3.5085 1.6766 -1.5578 H 0 0 -6.4867 0.9115 -1.9043 H 0 0 -4.9944 -2.3992 -2.8212 H 0 0 -0.2566 2.7764 3.0064 H 0 0 -1.6378 -0.6521 0.9314 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 166 > 4.53892 > -10.58737 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0607 -2.6258 4.3985 N 0 0 2.7419 -2.6337 4.7057 C 0 0 4.4877 -1.8487 3.3613 C 0 0 1.7362 -1.9585 4.1169 N 0 0 3.5147 -1.1015 2.6797 C 0 0 2.1990 -1.2057 3.1065 C 0 0 3.6093 -0.2403 1.6133 N 0 0 2.3787 0.1719 1.3959 C 0 0 1.4877 -0.3791 2.2778 N 0 0 5.8235 -1.8079 3.0085 N 0 0 -3.7830 -1.4530 -3.3836 P 0 0 -2.7033 -0.2715 -3.1910 O 0 0 -1.4019 0.1333 -4.0526 P 0 0 -0.7250 1.3499 -3.2361 O 0 0 -1.3763 2.6837 -2.5995 P 0 0 -1.2796 1.3488 1.1161 C 0 0 2 0 0 0 -0.2132 1.2379 2.0802 O 0 0 -1.9065 -0.0399 1.0329 C 0 0 2 0 0 0 0.0546 -0.1547 2.3258 C 0 0 1 0 0 0 -0.7190 -0.9465 1.2826 C 0 0 1 0 0 0 -0.6902 1.8865 -0.1878 C 0 0 -1.7271 2.3000 -1.0667 O 0 0 -0.1239 3.7024 -2.4946 O 0 0 -2.5372 3.2287 -3.3813 O 0 0 -0.3822 -1.0964 -3.8076 O 0 0 -1.6813 0.4340 -5.4964 O 0 0 -4.5219 -1.1190 -4.7811 O 0 0 -3.2262 -2.8436 -3.2910 O 0 0 -4.9144 -1.1177 -2.2783 O 0 0 -1.1171 -2.2165 1.7691 O 0 0 -2.5257 -0.3043 -0.2071 O 0 0 2.4595 -3.2685 5.5386 H 0 0 2.0819 0.8626 0.6194 H 0 0 6.4949 -2.3591 3.5255 H 0 0 6.1352 -1.2323 2.2379 H 0 0 -2.0186 2.0654 1.4938 H 0 0 -2.6574 -0.1643 1.8231 H 0 0 -0.2824 -0.3772 3.3451 H 0 0 -0.1487 -1.1103 0.3609 H 0 0 -0.0612 1.1361 -0.6781 H 0 0 -0.0534 2.7507 0.0306 H 0 0 0.7009 3.4070 -2.0543 H 0 0 -0.1564 -1.3478 -2.8869 H 0 0 -4.0682 -1.3444 -5.6208 H 0 0 -5.3365 -0.2321 -2.2873 H 0 0 -1.6202 -2.0857 2.5907 H 0 0 -2.8039 -1.2360 -0.2033 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 167 > 4.54927 > -10.57702 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6134 -4.0684 2.6212 N 0 0 0.5753 -3.7224 1.3125 C 0 0 1.0445 -3.1466 3.5303 C 0 0 0.9174 -2.5519 0.7410 N 0 0 1.4197 -1.8881 3.0353 C 0 0 1.3350 -1.6754 1.6676 C 0 0 1.8753 -0.7595 3.6705 N 0 0 2.0564 0.1235 2.7113 C 0 0 1.7609 -0.3850 1.4755 N 0 0 1.1028 -3.4517 4.8773 N 0 0 -3.4963 -1.3120 -4.4382 P 0 0 -3.1603 -0.6736 -2.9959 O 0 0 -1.7574 -0.4639 -2.2265 P 0 0 -2.1547 0.2490 -0.8347 O 0 0 -2.7023 1.7278 -0.4908 P 0 0 0.7369 2.2149 -0.5705 C 0 0 2 0 0 0 0.5362 0.9049 -0.0135 O 0 0 2.0747 2.6781 -0.0081 C 0 0 2 0 0 0 1.8194 0.2946 0.1955 C 0 0 1 0 0 0 2.8802 1.3911 0.0374 C 0 0 1 0 0 0 -0.4547 3.0917 -0.2182 C 0 0 -1.5731 2.7493 -1.0342 O 0 0 -3.9138 1.9307 -1.5442 O 0 0 -3.1097 1.9207 0.9419 O 0 0 -1.3448 -1.9599 -1.7734 O 0 0 -0.7096 0.2515 -3.0280 O 0 0 -5.1100 -1.3474 -4.5074 O 0 0 -2.8410 -0.6264 -5.6020 O 0 0 -3.0971 -2.8703 -4.2773 O 0 0 3.5681 1.2092 -1.2006 O 0 0 1.9058 3.1912 1.3070 O 0 0 0.2213 -4.4926 0.6352 H 0 0 2.4013 1.1355 2.8663 H 0 0 0.8242 -4.3700 5.1948 H 0 0 1.4288 -2.7692 5.5482 H 0 0 0.8062 2.0879 -1.6575 H 0 0 2.5192 3.4599 -0.6320 H 0 0 1.9498 -0.4781 -0.5715 H 0 0 3.6398 1.3794 0.8239 H 0 0 -0.2266 4.1427 -0.4216 H 0 0 -0.7301 2.9956 0.8369 H 0 0 -3.7336 1.8163 -2.5016 H 0 0 -1.9799 -2.4874 -1.2439 H 0 0 -5.5930 -0.5239 -4.7323 H 0 0 -3.4998 -3.3901 -3.5496 H 0 0 2.9138 1.1942 -1.9195 H 0 0 2.7858 3.4399 1.6375 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 168 > 4.61547 > -10.51082 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8475 -3.2173 3.8239 N 0 0 3.1353 -1.9370 4.1582 C 0 0 2.2651 -3.4638 2.6147 C 0 0 2.9257 -0.8131 3.4459 N 0 0 2.0035 -2.3564 1.7933 C 0 0 2.3539 -1.1004 2.2660 C 0 0 1.4359 -2.2610 0.5457 N 0 0 1.4377 -0.9749 0.2659 C 0 0 1.9859 -0.2292 1.2748 N 0 0 1.9506 -4.7533 2.2291 N 0 0 -4.3755 -2.0521 -4.0404 P 0 0 -3.4888 -1.2203 -2.9814 O 0 0 -3.8004 -0.6801 -1.4938 P 0 0 -2.4986 0.1807 -1.0835 O 0 0 -1.6935 1.3476 -1.8552 P 0 0 1.5060 2.9263 -0.1601 C 0 0 2 0 0 0 2.2886 1.7224 -0.0160 O 0 0 0.9798 3.2660 1.2312 C 0 0 2 0 0 0 2.1341 1.2150 1.3206 C 0 0 1 0 0 0 0.9295 1.9206 1.9228 C 0 0 1 0 0 0 0.4619 2.7055 -1.2544 C 0 0 -0.4930 1.7353 -0.8463 O 0 0 -0.9521 0.5586 -3.0569 O 0 0 -2.5453 2.5014 -2.2995 O 0 0 -4.9408 0.4430 -1.7226 O 0 0 -4.1727 -1.7465 -0.5051 O 0 0 -5.7435 -1.2084 -4.2041 O 0 0 -3.6816 -2.3600 -5.3355 O 0 0 -4.8423 -3.3629 -3.2169 O 0 0 1.0411 2.0530 3.3302 O 0 0 -0.2824 3.9025 1.2060 O 0 0 3.5959 -1.7999 5.1306 H 0 0 1.0567 -0.5380 -0.6465 H 0 0 2.1533 -5.5246 2.8501 H 0 0 1.5174 -4.9329 1.3335 H 0 0 2.1869 3.7152 -0.5001 H 0 0 1.6823 3.9355 1.7429 H 0 0 3.0604 1.4316 1.8662 H 0 0 -0.0133 1.4021 1.7164 H 0 0 0.9489 2.3426 -2.1656 H 0 0 -0.0588 3.6414 -1.4809 H 0 0 -0.3904 -0.2153 -2.8388 H 0 0 -4.7655 1.1755 -2.3509 H 0 0 -5.7479 -0.4215 -4.7895 H 0 0 -5.3179 -3.2443 -2.3674 H 0 0 1.8794 2.5033 3.5292 H 0 0 -0.5838 3.9909 2.1263 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 169 > 4.65911 > -10.46718 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.0652 -3.3486 -0.7968 N 0 0 2.6662 -2.2061 -1.2044 C 0 0 1.3778 -3.3421 0.3815 C 0 0 2.6917 -1.0048 -0.5962 N 0 0 1.3409 -2.1333 1.0936 C 0 0 2.0014 -1.0402 0.5548 C 0 0 0.7488 -1.7963 2.2840 N 0 0 1.0438 -0.5262 2.4675 C 0 0 1.7947 -0.0132 1.4453 N 0 0 0.7463 -4.4829 0.8401 N 0 0 -4.7776 -2.2474 -1.5271 P 0 0 -3.7461 -1.5980 -0.4703 O 0 0 -2.2843 -0.9492 -0.6862 P 0 0 -2.5562 0.3937 -1.5364 O 0 0 -1.5747 1.5648 -2.0533 P 0 0 1.2017 3.0685 0.2052 C 0 0 2 0 0 0 1.9068 1.8282 0.0252 O 0 0 0.7988 3.1197 1.6757 C 0 0 2 0 0 0 2.3428 1.3265 1.3054 C 0 0 1 0 0 0 1.9430 2.3810 2.3434 C 0 0 1 0 0 0 0.0971 3.1695 -0.8382 C 0 0 -0.8096 2.0800 -0.7265 O 0 0 -0.4304 0.7654 -2.8715 O 0 0 -2.2648 2.6393 -2.8433 O 0 0 -1.9006 -0.3999 0.7840 O 0 0 -1.2739 -1.8796 -1.2906 O 0 0 -5.2544 -1.0152 -2.4568 O 0 0 -4.2480 -3.4304 -2.2839 O 0 0 -6.0865 -2.5653 -0.6328 O 0 0 3.0371 3.2746 2.5568 O 0 0 -0.4182 2.4287 1.9124 O 0 0 3.1983 -2.2686 -2.1475 H 0 0 0.7281 0.0511 3.3244 H 0 0 0.7952 -5.3341 0.2972 H 0 0 0.2348 -4.4740 1.7121 H 0 0 1.9297 3.8658 0.0084 H 0 0 0.6828 4.1542 2.0142 H 0 0 3.4320 1.2039 1.2652 H 0 0 1.6860 1.9712 3.3218 H 0 0 0.5430 3.1537 -1.8389 H 0 0 -0.4634 4.1020 -0.7207 H 0 0 0.0564 0.0430 -2.4204 H 0 0 -2.5169 0.2134 1.2377 H 0 0 -4.6598 -0.7040 -3.1721 H 0 0 -6.4957 -1.8375 -0.1183 H 0 0 3.3601 3.5829 1.6936 H 0 0 -0.5906 2.4600 2.8688 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 170 > 4.6651 > -10.46119 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0692 -3.0299 -1.2923 N 0 0 1.5015 -1.8140 -1.6987 C 0 0 0.9565 -3.2695 0.0451 C 0 0 1.8444 -0.7499 -0.9497 N 0 0 1.3052 -2.2247 0.9153 C 0 0 1.7189 -1.0219 0.3594 C 0 0 1.3289 -2.1573 2.2851 N 0 0 1.7626 -0.9463 2.5590 C 0 0 1.9659 -0.1954 1.4281 N 0 0 0.5216 -4.4961 0.5102 N 0 0 -4.3615 -2.6266 -0.5890 P 0 0 -3.8348 -1.1866 -1.0916 O 0 0 -2.3594 -0.6621 -1.4813 P 0 0 -2.5629 0.8976 -1.8365 O 0 0 -1.5178 2.0733 -2.1970 P 0 0 1.4365 2.9550 0.2765 C 0 0 2 0 0 0 2.1956 1.7460 0.1108 O 0 0 0.8209 2.8774 1.6691 C 0 0 2 0 0 0 2.4814 1.1687 1.4008 C 0 0 1 0 0 0 1.8841 2.1236 2.4428 C 0 0 1 0 0 0 0.4929 3.1331 -0.9072 C 0 0 -0.4698 2.0892 -0.9661 O 0 0 -0.6600 1.4582 -3.4225 O 0 0 -2.1666 3.3940 -2.4975 O 0 0 -1.5844 -0.6299 -0.0639 O 0 0 -1.6781 -1.4619 -2.5528 O 0 0 -3.4165 -3.0101 0.6639 O 0 0 -5.8327 -2.6904 -0.2975 O 0 0 -3.8758 -3.6451 -1.7474 O 0 0 2.8929 3.0247 2.8972 O 0 0 -0.3814 2.1213 1.6765 O 0 0 1.5756 -1.6787 -2.7723 H 0 0 1.9455 -0.5663 3.5545 H 0 0 0.2803 -5.2234 -0.1489 H 0 0 0.4396 -4.6721 1.5024 H 0 0 2.1666 3.7739 0.2526 H 0 0 0.6084 3.8765 2.0623 H 0 0 3.5698 1.0798 1.4975 H 0 0 1.4839 1.6244 3.3280 H 0 0 1.0636 3.1178 -1.8418 H 0 0 -0.0311 4.0908 -0.8271 H 0 0 -0.2215 0.5889 -3.3036 H 0 0 -1.9715 -0.1187 0.6781 H 0 0 -3.6067 -2.6136 1.5406 H 0 0 -2.9255 -3.6683 -1.9894 H 0 0 3.3262 3.4219 2.1233 H 0 0 -0.6957 2.0807 2.5958 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 171 > 4.69301 > -10.43328 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6926 -3.6294 0.5107 N 0 0 1.2766 -2.8435 -0.4237 C 0 0 0.6094 -3.1704 1.7928 C 0 0 1.8112 -1.6162 -0.2768 N 0 0 1.1384 -1.8963 2.0515 C 0 0 1.7003 -1.1981 0.9940 C 0 0 1.2173 -1.1610 3.2068 N 0 0 1.8079 -0.0368 2.8590 C 0 0 2.1014 0.0058 1.5233 N 0 0 0.0256 -3.9373 2.7835 N 0 0 -4.2039 -2.3775 -2.5875 P 0 0 -3.4670 -0.9730 -2.2988 O 0 0 -3.0670 -0.2544 -0.9112 P 0 0 -2.3606 1.1271 -1.3558 O 0 0 -1.1110 1.3970 -2.3458 P 0 0 1.3824 2.7982 -0.1369 C 0 0 2 0 0 0 1.8134 1.4328 -0.2887 O 0 0 1.8406 3.2419 1.2501 C 0 0 2 0 0 0 2.7285 1.0763 0.7646 C 0 0 1 0 0 0 3.0623 2.3786 1.4927 C 0 0 1 0 0 0 -0.1219 2.8658 -0.3697 C 0 0 -0.4039 2.7292 -1.7608 O 0 0 -0.0811 0.2054 -1.9847 O 0 0 -1.4813 1.4652 -3.7989 O 0 0 -4.4860 0.2258 -0.3043 O 0 0 -2.2460 -1.1007 0.0183 O 0 0 -3.1627 -3.5047 -2.0818 O 0 0 -5.5844 -2.4997 -2.0116 O 0 0 -4.1427 -2.5117 -4.1976 O 0 0 4.2037 2.9798 0.8797 O 0 0 0.8455 2.9584 2.2253 O 0 0 1.3182 -3.2590 -1.4247 H 0 0 2.0319 0.7684 3.5438 H 0 0 -0.3488 -4.8478 2.5552 H 0 0 -0.0325 -3.5960 3.7333 H 0 0 1.9127 3.3663 -0.9107 H 0 0 2.0458 4.3172 1.2695 H 0 0 3.6215 0.6383 0.3024 H 0 0 3.3069 2.2458 2.5486 H 0 0 -0.5150 3.8396 -0.0615 H 0 0 -0.6419 2.0847 0.1942 H 0 0 0.7091 0.0726 -2.5502 H 0 0 -5.0724 0.7841 -0.8576 H 0 0 -3.0960 -3.6909 -1.1208 H 0 0 -3.2719 -2.4507 -4.6447 H 0 0 4.0452 3.0390 -0.0776 H 0 0 1.2004 3.2260 3.0902 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 172 > 4.69341 > -10.43288 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3472 -3.1328 2.6321 N 0 0 -0.1722 -1.9283 2.2991 C 0 0 1.6998 -3.3009 2.5738 C 0 0 0.4722 -0.8164 1.8984 N 0 0 2.4650 -2.1979 2.1634 C 0 0 1.7966 -1.0232 1.8483 C 0 0 3.8205 -2.0405 2.0043 N 0 0 3.9745 -0.7981 1.6000 C 0 0 2.7772 -0.1404 1.4839 N 0 0 2.2782 -4.5112 2.9080 N 0 0 -5.3310 -0.4927 -2.8509 P 0 0 -4.0109 -1.4134 -2.9596 O 0 0 -2.6235 -1.2140 -3.7589 P 0 0 -1.8437 -0.0474 -2.9630 O 0 0 -1.2574 0.0385 -1.4613 P 0 0 0.9613 2.4882 -0.0160 C 0 0 2 0 0 0 1.7529 1.2797 -0.0855 O 0 0 1.4592 3.2585 1.2065 C 0 0 2 0 0 0 2.6295 1.2351 1.0519 C 0 0 1 0 0 0 2.0317 2.1697 2.0892 C 0 0 1 0 0 0 -0.5142 2.0987 0.0084 C 0 0 -0.8847 1.5993 -1.2746 O 0 0 -2.5630 -0.1674 -0.5294 O 0 0 -0.1375 -0.9224 -1.1866 O 0 0 -1.7875 -2.5509 -3.4012 O 0 0 -2.7830 -0.9626 -5.2302 O 0 0 -5.8244 -0.2827 -4.3749 O 0 0 -6.3904 -1.0203 -1.9274 O 0 0 -4.7670 0.9657 -2.4393 O 0 0 3.0129 2.6735 2.9785 O 0 0 0.4422 3.9890 1.8627 O 0 0 -1.2521 -1.8502 2.3633 H 0 0 4.9213 -0.3254 1.3766 H 0 0 1.6917 -5.2820 3.1973 H 0 0 3.2809 -4.6332 2.8655 H 0 0 1.1673 3.0579 -0.9298 H 0 0 2.2420 3.9673 0.9092 H 0 0 3.6166 1.5841 0.7230 H 0 0 1.2434 1.7046 2.6905 H 0 0 -1.1490 2.9690 0.1972 H 0 0 -0.7203 1.3469 0.7755 H 0 0 -3.3391 0.4164 -0.6666 H 0 0 -1.6455 -2.7839 -2.4590 H 0 0 -6.3454 -0.9925 -4.8072 H 0 0 -4.0864 1.3879 -3.0056 H 0 0 3.7145 3.0946 2.4533 H 0 0 0.8267 4.3599 2.6752 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 173 > 4.71624 > -10.41005 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7412 -3.9738 -0.0793 N 0 0 1.2818 -3.0029 -0.8515 C 0 0 0.5292 -3.7164 1.2434 C 0 0 1.6589 -1.7597 -0.4986 N 0 0 0.8950 -2.4459 1.7147 C 0 0 1.4317 -1.5451 0.8071 C 0 0 0.8298 -1.8864 2.9665 N 0 0 1.3230 -0.6745 2.8259 C 0 0 1.6702 -0.4017 1.5289 N 0 0 -0.0225 -4.6757 2.0713 N 0 0 -3.0622 -1.7988 -0.5593 P 0 0 -3.4144 -1.0476 -1.9408 O 0 0 -2.5286 -0.4978 -3.1705 P 0 0 -2.5781 1.1092 -3.0263 O 0 0 -2.3153 2.0852 -1.7683 P 0 0 1.3071 2.4818 -0.3453 C 0 0 2 0 0 0 1.7104 1.1005 -0.2774 O 0 0 2.0320 3.1654 0.8030 C 0 0 2 0 0 0 2.2704 0.8222 1.0227 C 0 0 1 0 0 0 2.0444 2.0802 1.8588 C 0 0 1 0 0 0 -0.2175 2.5433 -0.2745 C 0 0 -0.7475 1.8944 -1.4266 O 0 0 -2.3861 3.5611 -2.4267 O 0 0 -3.2530 1.8784 -0.6143 O 0 0 -1.0054 -0.8710 -2.7766 O 0 0 -2.9570 -1.0060 -4.5168 O 0 0 -1.8894 -0.9001 0.0961 O 0 0 -4.2289 -2.0531 0.3491 O 0 0 -2.2846 -3.1340 -1.0342 O 0 0 3.0824 2.2825 2.8023 O 0 0 1.3826 4.3382 1.2492 O 0 0 1.4279 -3.2613 -1.8947 H 0 0 1.4467 0.0375 3.6305 H 0 0 -0.2755 -5.5778 1.6916 H 0 0 -0.1799 -4.4832 3.0512 H 0 0 1.6377 2.8773 -1.3122 H 0 0 3.0544 3.4303 0.5070 H 0 0 3.3378 0.6044 0.8933 H 0 0 1.0941 2.0693 2.4047 H 0 0 -0.5682 3.5799 -0.2604 H 0 0 -0.6007 2.0191 0.6065 H 0 0 -1.8156 3.7632 -3.1984 H 0 0 -0.6495 -0.5657 -1.9148 H 0 0 -2.1322 -0.0752 0.5677 H 0 0 -2.8094 -3.8997 -1.3508 H 0 0 3.9280 2.3106 2.3234 H 0 0 1.8521 4.6481 2.0425 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 174 > 4.73979 > -10.3865 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4518 -2.1866 5.3478 N 0 0 4.1249 -1.1404 4.8132 C 0 0 2.2832 -2.5813 4.7643 C 0 0 3.8040 -0.3924 3.7399 N 0 0 1.8582 -1.8641 3.6355 C 0 0 2.6516 -0.8146 3.1964 C 0 0 0.7503 -1.9989 2.8341 N 0 0 0.8651 -1.0512 1.9278 C 0 0 2.0028 -0.3096 2.1002 N 0 0 1.5589 -3.6422 5.2744 N 0 0 -5.2753 -0.6282 -5.2850 P 0 0 -3.8565 -0.5007 -4.5295 O 0 0 -2.8326 -1.6234 -3.9869 P 0 0 -1.7152 -0.8010 -3.1626 O 0 0 -1.8364 0.2674 -1.9585 P 0 0 1.4368 1.8935 -0.5271 C 0 0 2 0 0 0 1.9993 0.6481 -0.0581 O 0 0 1.8592 2.9454 0.4914 C 0 0 2 0 0 0 2.4473 0.8170 1.2994 C 0 0 1 0 0 0 1.9000 2.1522 1.7803 C 0 0 1 0 0 0 -0.0726 1.7170 -0.6805 C 0 0 -0.3135 0.7389 -1.6887 O 0 0 -2.5195 1.5535 -2.6626 O 0 0 -2.5668 -0.2410 -0.7491 O 0 0 -3.6725 -2.3866 -2.8354 O 0 0 -2.2796 -2.5267 -5.0507 O 0 0 -5.7690 0.8959 -5.4929 O 0 0 -5.2538 -1.4498 -6.5408 O 0 0 -6.2734 -1.1880 -4.1429 O 0 0 2.7456 2.7578 2.7424 O 0 0 0.9684 4.0396 0.5667 O 0 0 5.0459 -0.8698 5.3182 H 0 0 0.1569 -0.8632 1.1328 H 0 0 1.8983 -4.1328 6.0904 H 0 0 0.6932 -3.9319 4.8399 H 0 0 1.8752 2.1022 -1.5095 H 0 0 2.8552 3.3334 0.2450 H 0 0 3.5437 0.7968 1.2878 H 0 0 0.9006 2.0670 2.2225 H 0 0 -0.5491 2.6521 -0.9899 H 0 0 -0.5294 1.3719 0.2520 H 0 0 -2.1001 1.9310 -3.4648 H 0 0 -4.0661 -1.8599 -2.1076 H 0 0 -5.4006 1.4157 -6.2387 H 0 0 -6.3546 -0.6918 -3.3008 H 0 0 3.6364 2.8335 2.3603 H 0 0 1.2571 4.6003 1.3070 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 175 > 4.75038 > -10.37591 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4736 -3.5083 4.8123 N 0 0 1.2291 -3.5840 4.2840 C 0 0 3.2768 -2.4659 4.4514 C 0 0 0.6310 -2.7474 3.4143 N 0 0 2.7466 -1.5345 3.5453 C 0 0 1.4531 -1.7381 3.0878 C 0 0 3.2819 -0.3986 2.9879 N 0 0 2.3355 0.0790 2.2075 C 0 0 1.2052 -0.6931 2.2372 N 0 0 4.5551 -2.3453 4.9631 N 0 0 -3.7407 -1.2408 -2.8212 P 0 0 -2.4951 -0.5524 -3.5799 O 0 0 -2.2689 0.9643 -4.0816 P 0 0 -2.3508 1.8494 -2.7367 O 0 0 -1.6906 3.2553 -2.3047 P 0 0 -0.4809 1.1795 -0.0815 C 0 0 2 0 0 0 -0.2109 0.9385 1.3094 O 0 0 0.1343 0.0056 -0.8356 C 0 0 2 0 0 0 -0.0335 -0.4747 1.5079 C 0 0 1 0 0 0 -0.0542 -1.1450 0.1338 C 0 0 1 0 0 0 0.0370 2.5629 -0.4515 C 0 0 -0.1950 2.8779 -1.8166 O 0 0 -1.4429 4.0108 -3.7134 O 0 0 -2.5057 4.0477 -1.3234 O 0 0 -0.7036 0.9986 -4.4836 O 0 0 -3.1960 1.4082 -5.1754 O 0 0 -3.3558 -2.8071 -2.7349 O 0 0 -4.1032 -0.6167 -1.5052 O 0 0 -4.9271 -1.2083 -3.9190 O 0 0 -1.3228 -1.7599 -0.0782 O 0 0 1.5221 0.2226 -1.0537 O 0 0 0.6358 -4.4330 4.6060 H 0 0 2.4188 0.9738 1.6061 H 0 0 4.9012 -3.0383 5.6124 H 0 0 5.1470 -1.5709 4.6946 H 0 0 -1.5708 1.1501 -0.2004 H 0 0 -0.3508 -0.1520 -1.8014 H 0 0 -0.8522 -0.8185 2.1506 H 0 0 0.7056 -1.9263 0.0299 H 0 0 1.1134 2.6397 -0.2624 H 0 0 -0.4248 3.3257 0.1860 H 0 0 -0.9195 3.5599 -4.4096 H 0 0 -0.0311 0.7313 -3.8224 H 0 0 -2.7358 -3.1043 -2.0354 H 0 0 -4.7669 -1.6052 -4.8014 H 0 0 -2.0158 -1.0896 0.0459 H 0 0 1.8771 -0.5717 -1.4880 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 176 > 4.7512 > -10.37509 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5353 -3.6341 -0.0985 N 0 0 3.0914 -2.4282 -0.3602 C 0 0 1.5340 -3.7061 0.8251 C 0 0 2.7926 -1.2295 0.1754 N 0 0 1.1462 -2.5072 1.4430 C 0 0 1.7997 -1.3425 1.0726 C 0 0 0.1950 -2.2410 2.3948 N 0 0 0.2703 -0.9429 2.6030 C 0 0 1.2135 -0.3427 1.8136 N 0 0 0.9362 -4.9147 1.1293 N 0 0 -3.3938 -0.9731 -0.0375 P 0 0 -3.5815 0.1838 -1.1486 O 0 0 -3.3380 0.1756 -2.7445 P 0 0 -1.7622 -0.1266 -2.9254 O 0 0 -0.4932 0.8714 -2.9082 P 0 0 0.8899 2.6475 0.2191 C 0 0 2 0 0 0 1.6756 1.4595 0.4075 O 0 0 -0.1016 2.6761 1.3753 C 0 0 2 0 0 0 1.6161 1.0550 1.7924 C 0 0 1 0 0 0 0.7159 2.0749 2.5028 C 0 0 1 0 0 0 0.3378 2.6684 -1.1999 C 0 0 -0.5228 1.5637 -1.4475 O 0 0 0.7710 -0.1339 -2.8243 O 0 0 -0.4512 1.8273 -4.0657 O 0 0 -4.0418 -1.1957 -3.2333 O 0 0 -3.8226 1.4048 -3.4567 O 0 0 -3.5687 -0.1910 1.3652 O 0 0 -4.2793 -2.1716 -0.2122 O 0 0 -1.8115 -1.2954 -0.0927 O 0 0 1.5262 3.0836 3.1081 O 0 0 -1.2279 1.8523 1.1179 O 0 0 3.8834 -2.4293 -1.1011 H 0 0 -0.3426 -0.4082 3.3138 H 0 0 1.2451 -5.7566 0.6627 H 0 0 0.1951 -4.9657 1.8151 H 0 0 1.5835 3.4919 0.3212 H 0 0 -0.4489 3.6951 1.5728 H 0 0 2.6370 1.0781 2.1927 H 0 0 0.1021 1.6567 3.3015 H 0 0 1.1725 2.6344 -1.9095 H 0 0 -0.2298 3.5873 -1.3767 H 0 0 0.8036 -0.7918 -2.0975 H 0 0 -3.7713 -2.0421 -2.8181 H 0 0 -4.4727 0.0300 1.6747 H 0 0 -1.4721 -2.0650 0.4112 H 0 0 2.1551 3.4174 2.4469 H 0 0 -1.7924 1.8709 1.9094 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 177 > 4.75292 > -10.37337 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3396 -2.8467 4.2750 N 0 0 1.2084 -1.5297 4.5602 C 0 0 1.7402 -3.2081 3.0219 C 0 0 1.4224 -0.4688 3.7587 N 0 0 1.9892 -2.1736 2.1067 C 0 0 1.8095 -0.8674 2.5372 C 0 0 2.3963 -2.1966 0.7958 N 0 0 2.4595 -0.9327 0.4345 C 0 0 2.0976 -0.0854 1.4481 N 0 0 1.8850 -4.5400 2.6818 N 0 0 -4.1380 -1.7796 -2.8097 P 0 0 -3.6915 -0.3877 -2.1301 O 0 0 -2.8646 0.8786 -2.6902 P 0 0 -1.4336 0.2808 -3.1355 O 0 0 -0.2096 -0.3364 -2.2840 P 0 0 1.5526 2.6895 -0.4863 C 0 0 2 0 0 0 2.5325 1.8399 0.1410 O 0 0 0.6091 3.1097 0.6299 C 0 0 2 0 0 0 2.0274 1.3699 1.4076 C 0 0 1 0 0 0 0.6074 1.9104 1.5530 C 0 0 1 0 0 0 0.9308 1.9462 -1.6723 C 0 0 0.1988 0.8134 -1.2271 O 0 0 -0.9145 -1.4522 -1.3490 O 0 0 0.9222 -0.8671 -3.1159 O 0 0 -3.5812 1.2206 -4.0986 O 0 0 -2.7887 2.0384 -1.7408 O 0 0 -5.3994 -1.4054 -3.7467 O 0 0 -3.0427 -2.5288 -3.5110 O 0 0 -4.8169 -2.5951 -1.5893 O 0 0 0.3227 2.2965 2.8893 O 0 0 -0.6850 3.4305 0.1618 O 0 0 0.8854 -1.2998 5.5697 H 0 0 2.7532 -0.5860 -0.5470 H 0 0 1.6889 -5.2540 3.3699 H 0 0 2.1762 -4.8069 1.7510 H 0 0 2.0792 3.5656 -0.8816 H 0 0 1.0098 3.9910 1.1464 H 0 0 2.7008 1.7345 2.1924 H 0 0 -0.1569 1.1813 1.2623 H 0 0 1.7241 1.6062 -2.3466 H 0 0 0.2538 2.6017 -2.2290 H 0 0 -1.6584 -1.1836 -0.7690 H 0 0 -3.6403 0.5210 -4.7831 H 0 0 -5.2376 -1.0140 -4.6311 H 0 0 -5.5528 -2.1782 -1.0925 H 0 0 0.9976 2.9365 3.1729 H 0 0 -1.2473 3.5876 0.9392 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 178 > 4.78977 > -10.33652 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1503 -3.8813 3.2388 N 0 0 0.6978 -3.1987 2.1610 C 0 0 2.1426 -3.3282 3.9936 C 0 0 1.0958 -1.9995 1.6963 N 0 0 2.6286 -2.0737 3.5922 C 0 0 2.0703 -1.4880 2.4639 C 0 0 3.6026 -1.2655 4.1261 N 0 0 3.6371 -0.2100 3.3424 C 0 0 2.7283 -0.2963 2.3182 N 0 0 2.6387 -3.9859 5.1038 N 0 0 -4.8132 -0.8263 -2.2209 P 0 0 -3.6825 0.2491 -2.6221 O 0 0 -3.6646 1.4260 -3.7243 P 0 0 -2.1540 1.9900 -3.7057 O 0 0 -0.7169 1.2938 -3.4750 P 0 0 1.1089 0.8676 -0.5191 C 0 0 2 0 0 0 2.1868 0.1169 0.0597 O 0 0 0.3405 1.4619 0.6573 C 0 0 2 0 0 0 2.5390 0.7333 1.3094 C 0 0 1 0 0 0 1.4427 1.7426 1.6615 C 0 0 1 0 0 0 0.3089 -0.0277 -1.4522 C 0 0 -0.7988 0.6847 -1.9797 O 0 0 -0.7543 -0.0160 -4.4230 O 0 0 0.4541 2.2017 -3.7192 O 0 0 -3.7670 0.6380 -5.1319 O 0 0 -4.7192 2.4771 -3.5327 O 0 0 -6.0140 0.0474 -1.5854 O 0 0 -5.2313 -1.7492 -3.3282 O 0 0 -4.1793 -1.5781 -0.9374 O 0 0 1.9412 3.0663 1.4811 O 0 0 -0.5628 0.5062 1.1978 O 0 0 -0.0912 -3.6845 1.5971 H 0 0 4.2916 0.6423 3.4662 H 0 0 2.2632 -4.8886 5.3606 H 0 0 3.3747 -3.5738 5.6613 H 0 0 1.5584 1.6847 -1.0976 H 0 0 -0.2280 2.3485 0.3590 H 0 0 3.5116 1.2200 1.1671 H 0 0 1.1085 1.6624 2.7010 H 0 0 -0.0664 -0.9134 -0.9285 H 0 0 0.9478 -0.4036 -2.2599 H 0 0 -1.4490 -0.6910 -4.2710 H 0 0 -3.1179 -0.0664 -5.3389 H 0 0 -6.6288 0.5171 -2.1884 H 0 0 -3.8876 -1.0407 -0.1705 H 0 0 2.2510 3.1557 0.5639 H 0 0 -0.9901 0.9131 1.9707 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 179 > 4.80594 > -10.32035 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0229 -3.9526 3.6919 N 0 0 3.5789 -3.5156 2.5372 C 0 0 2.0038 -3.2316 4.2427 C 0 0 3.2634 -2.4268 1.8101 N 0 0 1.5993 -2.0731 3.5619 C 0 0 2.2566 -1.7497 2.3840 C 0 0 0.6256 -1.1450 3.8420 N 0 0 0.6818 -0.2806 2.8514 C 0 0 1.6502 -0.6053 1.9392 N 0 0 1.4026 -3.6384 5.4188 N 0 0 -4.4847 -1.8872 -3.5777 P 0 0 -3.8808 -0.6272 -4.3812 O 0 0 -2.7504 0.4700 -4.0384 P 0 0 -3.3437 1.2870 -2.7796 O 0 0 -2.7046 2.4253 -1.8309 P 0 0 0.8712 1.8629 -0.3538 C 0 0 2 0 0 0 0.7334 0.5026 0.0938 O 0 0 1.8614 2.5052 0.6097 C 0 0 2 0 0 0 1.9669 0.1043 0.7132 C 0 0 1 0 0 0 2.8118 1.3631 0.9222 C 0 0 1 0 0 0 -0.5051 2.5067 -0.4064 C 0 0 -1.2725 1.8234 -1.3910 O 0 0 -2.3241 3.6113 -2.8624 O 0 0 -3.5947 2.8501 -0.6987 O 0 0 -1.5404 -0.3901 -3.3981 O 0 0 -2.3484 1.3337 -5.1985 O 0 0 -4.5104 -1.4363 -2.0267 O 0 0 -5.8010 -2.3876 -4.0982 O 0 0 -3.3040 -2.9904 -3.6286 O 0 0 3.8966 1.3656 -0.0032 O 0 0 1.2025 2.9139 1.8021 O 0 0 4.3861 -4.1261 2.1469 H 0 0 0.0449 0.5867 2.7446 H 0 0 1.7224 -4.4801 5.8783 H 0 0 0.6499 -3.1011 5.8275 H 0 0 1.2979 1.8097 -1.3635 H 0 0 2.3445 3.3795 0.1623 H 0 0 2.4535 -0.6073 0.0361 H 0 0 3.2434 1.4228 1.9267 H 0 0 -0.4305 3.5650 -0.6751 H 0 0 -1.0305 2.4067 0.5487 H 0 0 -1.7624 3.4021 -3.6387 H 0 0 -1.7090 -0.9144 -2.5868 H 0 0 -5.2443 -0.8672 -1.7111 H 0 0 -2.4115 -2.7553 -3.2988 H 0 0 3.5334 1.2993 -0.9026 H 0 0 1.8790 3.2753 2.3998 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 180 > 4.80709 > -10.3192 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2812 11.4147 2.1157 N 0 0 2.1321 11.2929 1.0694 C 0 0 0.4220 10.3893 2.3846 C 0 0 2.2692 10.2644 0.2106 N 0 0 0.4843 9.2663 1.5452 C 0 0 1.4088 9.2791 0.5113 C 0 0 -0.2282 8.0915 1.5403 N 0 0 0.2502 7.4047 0.5244 C 0 0 1.2470 8.0784 -0.1287 N 0 0 -0.4669 10.4678 3.4402 N 0 0 0.0916 -1.6697 1.8612 P 0 0 0.1500 -0.2830 1.0374 O 0 0 -1.0214 0.6127 0.3815 P 0 0 -0.2454 1.8336 -0.3337 O 0 0 -0.7909 3.0553 -1.2373 P 0 0 1.7606 5.6992 -2.6044 C 0 0 2 0 0 0 2.0841 6.1992 -1.2881 O 0 0 1.7967 6.9128 -3.5251 C 0 0 2 0 0 0 1.9906 7.6355 -1.2948 C 0 0 1 0 0 0 1.3370 8.0287 -2.6111 C 0 0 1 0 0 0 0.4122 4.9849 -2.5338 C 0 0 0.5441 3.8557 -1.6743 O 0 0 -1.2714 2.3300 -2.6006 O 0 0 -1.8447 3.8930 -0.5723 O 0 0 -1.5411 -0.2877 -0.8566 O 0 0 -2.0968 1.0334 1.3403 O 0 0 1.6398 -2.0508 2.1204 O 0 0 -0.7503 -1.6148 3.1027 O 0 0 -0.3879 -2.7548 0.7642 O 0 0 1.7793 9.2957 -3.0665 O 0 0 0.9662 6.7772 -4.6603 O 0 0 2.7911 12.1379 0.9020 H 0 0 -0.0893 6.4234 0.2240 H 0 0 -0.4813 11.2949 4.0211 H 0 0 -1.1029 9.7068 3.6369 H 0 0 2.5359 4.9756 -2.8804 H 0 0 2.8213 7.0951 -3.8721 H 0 0 3.0091 8.0310 -1.2012 H 0 0 0.2430 8.0616 -2.5485 H 0 0 0.1028 4.6273 -3.5204 H 0 0 -0.3644 5.6416 -2.1300 H 0 0 -0.6365 1.7561 -3.0796 H 0 0 -0.8908 -0.5983 -1.5219 H 0 0 1.8494 -2.8014 2.7161 H 0 0 0.1195 -2.8406 -0.0707 H 0 0 2.7497 9.2776 -3.1222 H 0 0 0.9742 7.6283 -5.1309 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 181 > 4.82337 > -10.30292 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5567 -1.9120 3.1537 N 0 0 -1.4553 -0.6495 2.6764 C 0 0 -0.6121 -2.8263 2.7905 C 0 0 -0.5219 -0.1318 1.8553 N 0 0 0.4108 -2.3849 1.9368 C 0 0 0.3865 -1.0605 1.5221 C 0 0 1.4911 -3.0408 1.3988 N 0 0 2.1124 -2.1361 0.6740 C 0 0 1.4786 -0.9210 0.7100 N 0 0 -0.6723 -4.1281 3.2511 N 0 0 -1.2728 -2.5730 -2.3138 P 0 0 -2.0465 -1.4514 -3.1683 O 0 0 -2.1861 0.1510 -3.1013 P 0 0 -2.3881 0.4983 -1.5370 O 0 0 -2.6410 1.8976 -0.7711 P 0 0 0.9854 2.2748 -0.7371 C 0 0 2 0 0 0 0.8318 0.8348 -0.7258 O 0 0 2.2845 2.5744 0.0130 C 0 0 2 0 0 0 1.9284 0.2640 0.0074 C 0 0 1 0 0 0 2.4510 1.3664 0.9093 C 0 0 1 0 0 0 -0.2736 2.8988 -0.1431 C 0 0 -1.3398 2.8012 -1.0838 O 0 0 -3.7930 2.6029 -1.6633 O 0 0 -3.0104 1.7598 0.6776 O 0 0 -0.7056 0.7012 -3.4388 O 0 0 -3.2561 0.7025 -3.9997 O 0 0 -1.7291 -2.3310 -0.7838 O 0 0 -1.4831 -3.9804 -2.7932 O 0 0 0.2742 -2.1098 -2.3229 O 0 0 3.8045 1.1616 1.2721 O 0 0 2.2458 3.7776 0.7542 O 0 0 -2.2311 0.0357 3.0003 H 0 0 3.0164 -2.3029 0.1040 H 0 0 -1.4256 -4.4070 3.8648 H 0 0 0.0291 -4.8040 2.9804 H 0 0 1.0800 2.5785 -1.7862 H 0 0 3.1173 2.6473 -0.6975 H 0 0 2.6851 -0.0538 -0.7213 H 0 0 1.8684 1.4818 1.8301 H 0 0 -0.1329 3.9669 0.0448 H 0 0 -0.5501 2.4172 0.7985 H 0 0 -3.6407 2.7232 -2.6248 H 0 0 0.0526 0.4259 -2.8836 H 0 0 -2.5855 -2.6993 -0.4791 H 0 0 0.5137 -1.2411 -1.9396 H 0 0 4.3279 1.0628 0.4588 H 0 0 3.0719 3.8335 1.2642 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 182 > 4.82515 > -10.30114 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2478 -3.5955 0.1838 N 0 0 0.5624 -2.5508 -0.6157 C 0 0 0.4851 -3.4886 1.5224 C 0 0 1.0965 -1.3636 -0.2756 N 0 0 1.0473 -2.2862 1.9803 C 0 0 1.3134 -1.2929 1.0476 C 0 0 1.4153 -1.8799 3.2389 N 0 0 1.9045 -0.6700 3.0770 C 0 0 1.8407 -0.2525 1.7706 N 0 0 0.1827 -4.5299 2.3797 N 0 0 -3.2499 -2.2746 -0.7048 P 0 0 -2.5302 -1.1410 -1.5959 O 0 0 -2.7490 -0.6815 -3.1265 P 0 0 -1.6037 0.4275 -3.3864 O 0 0 -1.2665 1.7822 -2.5718 P 0 0 1.1562 2.4657 -0.1540 C 0 0 2 0 0 0 1.8996 1.2368 -0.0697 O 0 0 1.6517 3.2925 1.0201 C 0 0 2 0 0 0 2.3373 1.0304 1.2869 C 0 0 1 0 0 0 1.8472 2.2367 2.0899 C 0 0 1 0 0 0 -0.3408 2.1516 -0.1256 C 0 0 -0.6649 1.2473 -1.1735 O 0 0 0.0187 2.3731 -3.3541 O 0 0 -2.4213 2.7344 -2.4560 O 0 0 -2.2426 -1.9540 -3.9847 O 0 0 -4.1422 -0.2252 -3.4485 O 0 0 -4.7937 -1.8096 -0.6062 O 0 0 -3.0514 -3.6817 -1.1876 O 0 0 -2.6853 -1.9986 0.7849 O 0 0 2.8011 2.6506 3.0547 O 0 0 0.7363 4.2932 1.4156 O 0 0 0.3519 -2.6888 -1.6707 H 0 0 2.3132 -0.0521 3.8648 H 0 0 -0.2217 -5.3797 2.0107 H 0 0 0.3597 -4.4495 3.3718 H 0 0 1.4074 2.9429 -1.1065 H 0 0 2.6053 3.7749 0.7733 H 0 0 3.4305 0.9470 1.2804 H 0 0 0.9099 2.0392 2.6227 H 0 0 -0.9396 3.0632 -0.2178 H 0 0 -0.6250 1.6538 0.8064 H 0 0 0.7985 1.7936 -3.4883 H 0 0 -1.3410 -2.3049 -3.8240 H 0 0 -5.3893 -1.9796 -1.3667 H 0 0 -2.7824 -1.1016 1.1695 H 0 0 3.6389 2.8326 2.5960 H 0 0 1.0806 4.6981 2.2300 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 183 > 4.86833 > -10.25796 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5341 -3.7035 -0.5208 N 0 0 3.2465 -2.5674 -0.7080 C 0 0 1.4707 -3.6761 0.3335 C 0 0 3.0581 -1.3540 -0.1544 N 0 0 1.1903 -2.4552 0.9660 C 0 0 2.0048 -1.3712 0.6778 C 0 0 0.2126 -2.0959 1.8587 N 0 0 0.4225 -0.8193 2.1035 C 0 0 1.4958 -0.3277 1.4126 N 0 0 0.7091 -4.8083 0.5542 N 0 0 -3.8772 -2.1131 -0.3683 P 0 0 -3.2968 -1.8356 -1.8475 O 0 0 -2.2207 -0.7653 -2.3954 P 0 0 -2.7804 0.6680 -1.9100 O 0 0 -2.1155 2.1385 -1.8979 P 0 0 1.0832 2.8454 0.2725 C 0 0 2 0 0 0 1.7468 1.5803 0.1121 O 0 0 0.4901 2.8399 1.6787 C 0 0 2 0 0 0 2.0330 1.0219 1.4087 C 0 0 1 0 0 0 1.4973 2.0090 2.4515 C 0 0 1 0 0 0 0.1190 3.0601 -0.8873 C 0 0 -0.7936 1.9749 -0.9843 O 0 0 -1.5404 2.3077 -3.4001 O 0 0 -3.0503 3.2306 -1.4643 O 0 0 -0.9269 -1.0131 -1.4590 O 0 0 -1.9446 -0.8616 -3.8677 O 0 0 -5.0120 -3.2436 -0.5772 O 0 0 -2.8445 -2.4564 0.6654 O 0 0 -4.7355 -0.7852 -0.0304 O 0 0 2.5644 2.8445 2.9030 O 0 0 -0.7804 2.2079 1.7073 O 0 0 4.0803 -2.6470 -1.3972 H 0 0 -0.1815 -0.2210 2.7701 H 0 0 0.9427 -5.6686 0.0776 H 0 0 -0.0802 -4.7840 1.1854 H 0 0 1.8646 3.6139 0.2190 H 0 0 0.3759 3.8604 2.0584 H 0 0 3.1217 0.9192 1.4967 H 0 0 1.0824 1.5291 3.3409 H 0 0 0.6763 3.1011 -1.8289 H 0 0 -0.4296 3.9990 -0.7601 H 0 0 -0.9337 1.6236 -3.7551 H 0 0 -1.0335 -0.9639 -0.4855 H 0 0 -4.7362 -4.1805 -0.6678 H 0 0 -5.4394 -0.5054 -0.6535 H 0 0 2.9991 3.2384 2.1280 H 0 0 -1.0840 2.2044 2.6311 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 184 > 4.8694 > -10.25689 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9614 -3.6909 1.1687 N 0 0 0.4900 -2.6087 0.5068 C 0 0 2.0084 -3.5275 2.0277 C 0 0 0.9164 -1.3333 0.5685 N 0 0 2.5277 -2.2304 2.1646 C 0 0 1.9444 -1.2129 1.4218 C 0 0 3.5563 -1.7410 2.9325 N 0 0 3.5984 -0.4540 2.6653 C 0 0 2.6437 -0.0837 1.7527 N 0 0 2.5253 -4.6019 2.7273 N 0 0 -4.9887 -0.8204 -3.2790 P 0 0 -3.4555 -1.1418 -3.6547 O 0 0 -2.0501 -0.4404 -3.2935 P 0 0 -1.8565 -0.6476 -1.7077 O 0 0 -2.2217 0.2397 -0.4117 P 0 0 1.1354 2.3451 -0.3371 C 0 0 2 0 0 0 2.0615 1.2599 -0.1027 O 0 0 0.9823 3.0820 0.9932 C 0 0 2 0 0 0 2.4491 1.2744 1.2801 C 0 0 1 0 0 0 1.3590 2.0316 2.0177 C 0 0 1 0 0 0 -0.1390 1.7778 -0.9618 C 0 0 -0.8603 1.0112 -0.0088 O 0 0 -3.1989 1.4006 -0.9703 O 0 0 -2.8128 -0.5575 0.7164 O 0 0 -0.9669 -1.4618 -3.9267 O 0 0 -1.9090 0.9735 -3.7770 O 0 0 -5.1201 0.7766 -3.4934 O 0 0 -6.0130 -1.6315 -4.0171 O 0 0 -5.0442 -0.9838 -1.6724 O 0 0 1.8347 2.6165 3.2176 O 0 0 -0.3193 3.5926 1.2034 O 0 0 -0.3428 -2.7959 -0.1623 H 0 0 4.2908 0.2547 3.0993 H 0 0 2.1222 -5.5203 2.6014 H 0 0 3.3011 -4.4784 3.3639 H 0 0 1.6056 3.0080 -1.0728 H 0 0 1.6806 3.9272 1.0331 H 0 0 3.4191 1.7833 1.3488 H 0 0 0.5008 1.3997 2.2720 H 0 0 0.1228 1.1294 -1.8032 H 0 0 -0.7761 2.5919 -1.3195 H 0 0 -2.9097 1.9524 -1.7274 H 0 0 -0.9981 -2.4063 -3.6643 H 0 0 -5.2362 1.1243 -4.4031 H 0 0 -5.1018 -1.8846 -1.2888 H 0 0 2.6035 3.1721 3.0042 H 0 0 -0.3496 3.9523 2.1064 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 185 > 4.88471 > -10.24158 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5319 -2.8330 2.6254 N 0 0 -0.3008 -2.2122 1.4464 C 0 0 0.1858 -2.4464 3.7181 C 0 0 0.5683 -1.2213 1.1746 N 0 0 1.1247 -1.4178 3.5386 C 0 0 1.2542 -0.8646 2.2715 C 0 0 1.9920 -0.8206 4.4195 N 0 0 2.6391 0.0743 3.7062 C 0 0 2.2200 0.0993 2.3984 N 0 0 -0.0119 -3.0521 4.9446 N 0 0 -3.0991 -0.9330 -5.3057 P 0 0 -3.6391 -1.2481 -3.8172 O 0 0 -2.9960 -2.1338 -2.6315 P 0 0 -1.7817 -1.2399 -2.0597 O 0 0 -1.7441 0.1960 -1.3245 P 0 0 1.7541 1.8105 -0.5666 C 0 0 2 0 0 0 2.2882 0.6383 0.0846 O 0 0 2.3424 2.9877 0.1972 C 0 0 2 0 0 0 2.7694 0.9979 1.3923 C 0 0 1 0 0 0 2.3957 2.4589 1.6153 C 0 0 1 0 0 0 0.2283 1.7299 -0.5513 C 0 0 -0.1729 0.5729 -1.2779 O 0 0 -2.3481 1.2137 -2.4262 O 0 0 -2.4498 0.2299 0.0006 O 0 0 -4.1100 -2.0676 -1.4619 O 0 0 -2.6073 -3.5260 -3.0365 O 0 0 -1.6872 -0.1800 -5.0856 O 0 0 -3.0289 -2.1334 -6.2039 O 0 0 -4.0800 0.2423 -5.8229 O 0 0 3.3887 3.1269 2.3748 O 0 0 1.5951 4.1818 0.0872 O 0 0 -0.8972 -2.5597 0.6097 H 0 0 3.4132 0.7319 4.0778 H 0 0 -0.6963 -3.7907 5.0337 H 0 0 0.5218 -2.7646 5.7537 H 0 0 2.1024 1.7992 -1.6054 H 0 0 3.3577 3.1996 -0.1599 H 0 0 3.8555 0.8431 1.4011 H 0 0 1.4359 2.5744 2.1328 H 0 0 -0.2180 2.6084 -1.0271 H 0 0 -0.1529 1.6413 0.4708 H 0 0 -1.9434 1.2380 -3.3193 H 0 0 -4.4179 -1.1907 -1.1484 H 0 0 -1.1206 0.0030 -5.8649 H 0 0 -4.1736 1.0537 -5.2799 H 0 0 3.1572 4.0713 2.3895 H 0 0 0.7540 4.0656 0.5601 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 186 > 4.90269 > -10.2236 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5214 -3.8128 1.2728 N 0 0 2.4459 -2.9146 0.8582 C 0 0 0.3949 -3.3547 1.8910 C 0 0 2.4246 -1.5723 0.9677 N 0 0 0.2755 -1.9662 2.0552 C 0 0 1.3020 -1.1646 1.5807 C 0 0 -0.7145 -1.1969 2.6136 N 0 0 -0.3055 0.0465 2.4706 C 0 0 0.9182 0.1232 1.8646 N 0 0 -0.5817 -4.2312 2.3253 N 0 0 -2.3319 -2.5727 -1.3566 P 0 0 -2.5136 -1.7160 -2.7115 O 0 0 -3.3272 -0.3541 -3.0077 P 0 0 -2.4364 0.8158 -2.3411 O 0 0 -0.9166 1.2935 -2.6037 P 0 0 1.3235 2.9137 -0.1088 C 0 0 2 0 0 0 1.5761 1.5195 0.1282 O 0 0 0.6212 3.4178 1.1472 C 0 0 2 0 0 0 1.6975 1.3059 1.5474 C 0 0 1 0 0 0 1.3121 2.6205 2.2400 C 0 0 1 0 0 0 0.6080 3.0857 -1.4426 C 0 0 -0.6397 2.4040 -1.4621 O 0 0 -0.0279 0.0280 -2.1301 O 0 0 -0.6480 1.7499 -4.0091 O 0 0 -3.1272 -0.1333 -4.5968 O 0 0 -4.7608 -0.3745 -2.5633 O 0 0 -3.8125 -3.1124 -1.0014 O 0 0 -1.2818 -3.6429 -1.4237 O 0 0 -2.0648 -1.4543 -0.2214 O 0 0 2.4957 3.3003 2.6605 O 0 0 -0.7626 3.1025 1.1303 O 0 0 3.3204 -3.3343 0.3729 H 0 0 -0.8646 0.9132 2.7927 H 0 0 -0.4600 -5.2247 2.1845 H 0 0 -1.4177 -3.8885 2.7790 H 0 0 2.3057 3.3973 -0.1885 H 0 0 0.7311 4.5018 1.2528 H 0 0 2.7440 1.0537 1.7594 H 0 0 0.7010 2.4848 3.1354 H 0 0 1.2438 2.7007 -2.2477 H 0 0 0.4164 4.1452 -1.6385 H 0 0 -0.1529 -0.3248 -1.2234 H 0 0 -2.2171 -0.1116 -4.9620 H 0 0 -4.1578 -3.8972 -1.4775 H 0 0 -2.7168 -0.7315 -0.1019 H 0 0 3.0870 3.3979 1.8955 H 0 0 -1.1427 3.4109 1.9706 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 187 > 4.92777 > -10.19852 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9541 -4.4268 3.2374 N 0 0 0.8398 -4.2443 1.9003 C 0 0 0.9968 -3.3294 4.0480 C 0 0 0.7585 -3.0894 1.2122 N 0 0 0.9185 -2.0728 3.4271 C 0 0 0.8042 -2.0382 2.0454 C 0 0 0.9368 -0.7981 3.9408 N 0 0 0.8426 -0.0046 2.8944 C 0 0 0.7566 -0.7077 1.7232 N 0 0 1.1150 -3.4645 5.4187 N 0 0 -2.1437 -2.0649 -3.0921 P 0 0 -2.2067 -0.6310 -2.3617 O 0 0 -2.6231 0.8374 -2.8829 P 0 0 -2.1988 1.8054 -1.6715 O 0 0 -2.1675 3.4013 -1.4662 P 0 0 0.5300 1.9998 -0.4418 C 0 0 2 0 0 0 -0.1129 1.0429 0.4161 O 0 0 2.0173 1.6893 -0.3238 C 0 0 2 0 0 0 0.6622 -0.1686 0.3784 C 0 0 1 0 0 0 2.0223 0.1724 -0.2392 C 0 0 1 0 0 0 0.1124 3.4116 -0.0491 C 0 0 -1.2950 3.6295 -0.1254 O 0 0 -1.2426 3.9472 -2.6746 O 0 0 -3.5332 4.0254 -1.4171 O 0 0 -1.5308 1.1579 -4.0306 O 0 0 -4.0513 0.9671 -3.3241 O 0 0 -1.5625 -3.0709 -1.9692 O 0 0 -3.4291 -2.5135 -3.7235 O 0 0 -0.9101 -1.9177 -4.1267 O 0 0 2.1065 -0.3946 -1.5448 O 0 0 2.5433 2.2346 0.8795 O 0 0 0.8113 -5.1505 1.3050 H 0 0 0.8336 1.0761 2.9313 H 0 0 1.1679 -4.3874 5.8282 H 0 0 1.1441 -2.6490 6.0155 H 0 0 0.2058 1.7797 -1.4635 H 0 0 2.5817 2.0922 -1.1705 H 0 0 0.1030 -0.8928 -0.2260 H 0 0 2.8642 -0.2222 0.3392 H 0 0 0.6157 4.1561 -0.6741 H 0 0 0.3832 3.6123 0.9925 H 0 0 -0.3518 3.5631 -2.8154 H 0 0 -0.5777 1.0809 -3.8128 H 0 0 -2.1680 -3.4107 -1.2765 H 0 0 -0.0341 -1.6444 -3.7805 H 0 0 1.3522 -0.0779 -2.0697 H 0 0 3.4755 1.9645 0.9389 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 188 > 4.95003 > -10.17626 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0313 -2.1375 3.8685 N 0 0 -0.3282 -1.1542 2.9866 C 0 0 1.2790 -2.4508 4.0824 C 0 0 0.5117 -0.3994 2.2538 N 0 0 2.2374 -1.7214 3.3620 C 0 0 1.7876 -0.7388 2.4911 C 0 0 3.6097 -1.7884 3.3489 N 0 0 3.9882 -0.8641 2.4928 C 0 0 2.9210 -0.2008 1.9444 N 0 0 1.6327 -3.4445 4.9755 N 0 0 -4.3105 -2.4929 -5.1315 P 0 0 -3.4216 -1.6675 -4.0690 O 0 0 -3.8435 -0.7950 -2.7790 P 0 0 -2.4509 -0.1944 -2.2284 O 0 0 -2.1335 0.8371 -1.0285 P 0 0 1.5720 2.0009 -0.4663 C 0 0 2 0 0 0 2.0635 0.7018 -0.0598 O 0 0 2.3652 3.0313 0.3358 C 0 0 2 0 0 0 3.0296 0.8834 0.9880 C 0 0 1 0 0 0 2.7645 2.2585 1.5751 C 0 0 1 0 0 0 0.0612 2.0372 -0.2563 C 0 0 -0.5385 1.0807 -1.1257 O 0 0 -2.7728 2.2278 -1.5508 O 0 0 -2.6270 0.3925 0.3178 O 0 0 -4.5881 0.4906 -3.4169 O 0 0 -4.6509 -1.5397 -1.7560 O 0 0 -3.2530 -3.0126 -6.2365 O 0 0 -5.1664 -3.5726 -4.5362 O 0 0 -5.1368 -1.3484 -5.9192 O 0 0 3.9158 2.8081 2.1904 O 0 0 1.6222 4.1912 0.6535 O 0 0 -1.3846 -0.9469 2.8555 H 0 0 5.0124 -0.6306 2.2339 H 0 0 0.9113 -3.9461 5.4754 H 0 0 2.6045 -3.6724 5.1367 H 0 0 1.7872 2.1019 -1.5366 H 0 0 3.2520 3.3453 -0.2289 H 0 0 4.0271 0.8215 0.5347 H 0 0 1.9543 2.2583 2.3133 H 0 0 -0.3454 3.0223 -0.5033 H 0 0 -0.2047 1.7868 0.7745 H 0 0 -2.5089 2.5696 -2.4313 H 0 0 -4.1165 1.0223 -4.0929 H 0 0 -2.7093 -3.8038 -6.0366 H 0 0 -4.6426 -0.6166 -6.3458 H 0 0 4.6391 2.8080 1.5407 H 0 0 2.1762 4.7428 1.2322 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 189 > 5.00434 > -10.12195 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2751 -4.0924 0.4222 N 0 0 0.6351 -3.1815 -0.5115 C 0 0 0.4051 -3.7649 1.7400 C 0 0 1.1206 -1.9387 -0.3313 N 0 0 0.9058 -2.4872 2.0361 C 0 0 1.2260 -1.6515 0.9762 C 0 0 1.1648 -1.8678 3.2333 N 0 0 1.6417 -0.6847 2.9105 C 0 0 1.6695 -0.4874 1.5545 N 0 0 0.0566 -4.6638 2.7306 N 0 0 -3.1678 -1.5349 -0.1815 P 0 0 -2.0965 -1.3581 -1.3726 O 0 0 -2.2603 -0.9091 -2.9135 P 0 0 -2.6944 0.6445 -2.8526 O 0 0 -1.9669 1.9594 -2.2591 P 0 0 0.9533 2.2387 -0.4215 C 0 0 2 0 0 0 1.4041 0.8747 -0.3426 O 0 0 1.8638 3.0112 0.5187 C 0 0 2 0 0 0 2.1770 0.6860 0.8595 C 0 0 1 0 0 0 2.0990 2.0055 1.6271 C 0 0 1 0 0 0 -0.5325 2.2876 -0.0627 C 0 0 -1.2641 1.4122 -0.9117 O 0 0 -0.7326 2.1902 -3.2774 O 0 0 -2.8660 3.1473 -2.0793 O 0 0 -0.7373 -0.8698 -3.4548 O 0 0 -3.1801 -1.7797 -3.7193 O 0 0 -4.2366 -2.6125 -0.7349 O 0 0 -2.5599 -1.9061 1.1405 O 0 0 -4.0014 -0.1514 -0.1490 O 0 0 3.2986 2.2794 2.3316 O 0 0 1.2803 4.2069 0.9940 O 0 0 0.5124 -3.4947 -1.5427 H 0 0 1.9779 0.0597 3.6191 H 0 0 -0.3008 -5.5744 2.4760 H 0 0 0.1539 -4.4193 3.7067 H 0 0 1.0887 2.5732 -1.4545 H 0 0 2.8067 3.2633 0.0181 H 0 0 3.2056 0.4412 0.5677 H 0 0 1.2765 2.0328 2.3508 H 0 0 -0.9299 3.3043 -0.1432 H 0 0 -0.7028 1.9358 0.9594 H 0 0 -0.9098 2.5999 -4.1508 H 0 0 -0.0758 -0.3328 -2.9686 H 0 0 -4.6902 -2.4371 -1.5867 H 0 0 -4.4441 0.1558 -0.9684 H 0 0 4.0344 2.2700 1.6962 H 0 0 1.8801 4.5781 1.6634 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 190 > 5.01576 > -10.11053 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1365 -2.9749 3.9515 N 0 0 4.4225 -1.6532 3.8875 C 0 0 3.1541 -3.4733 3.1461 C 0 0 3.8601 -0.7069 3.1117 N 0 0 2.5027 -2.5661 2.2961 C 0 0 2.9033 -1.2387 2.3352 C 0 0 1.4904 -2.7367 1.3828 N 0 0 1.2786 -1.5396 0.8775 C 0 0 2.1122 -0.5981 1.4185 N 0 0 2.8268 -4.8156 3.1781 N 0 0 -5.2988 -2.1452 -2.4090 P 0 0 -4.7081 -0.6466 -2.4920 O 0 0 -3.2012 -0.0905 -2.3274 P 0 0 -3.3575 1.5075 -2.4144 O 0 0 -2.3624 2.7531 -2.6432 P 0 0 0.7171 2.0148 -0.2852 C 0 0 2 0 0 0 1.7486 1.0164 -0.2539 O 0 0 0.0746 2.0035 1.0987 C 0 0 2 0 0 0 2.1615 0.8223 1.1102 C 0 0 1 0 0 0 1.2471 1.6667 1.9995 C 0 0 1 0 0 0 -0.2118 1.7396 -1.4590 C 0 0 -1.2529 2.6991 -1.4708 O 0 0 -1.5780 2.3771 -4.0069 O 0 0 -3.0861 4.0686 -2.7153 O 0 0 -2.8776 -0.3646 -0.7680 O 0 0 -2.2143 -0.6852 -3.2893 O 0 0 -4.7010 -2.9017 -3.7052 O 0 0 -5.0561 -2.8518 -1.1074 O 0 0 -6.8619 -1.9577 -2.7776 O 0 0 1.9270 2.8589 2.3852 O 0 0 -0.9021 0.9748 1.1881 O 0 0 5.2109 -1.3131 4.5504 H 0 0 0.5391 -1.3052 0.1242 H 0 0 3.3235 -5.4359 3.8033 H 0 0 2.0974 -5.1837 2.5825 H 0 0 1.2107 2.9834 -0.4378 H 0 0 -0.4035 2.9612 1.3275 H 0 0 3.2108 1.1318 1.1797 H 0 0 0.9515 1.1500 2.9182 H 0 0 -0.6204 0.7286 -1.4069 H 0 0 0.3615 1.8031 -2.3900 H 0 0 -1.1353 1.5052 -4.0819 H 0 0 -3.4914 -0.0143 -0.0878 H 0 0 -3.7769 -3.2293 -3.6778 H 0 0 -7.1010 -1.5163 -3.6203 H 0 0 2.2323 3.3134 1.5821 H 0 0 -1.2525 0.9833 2.0952 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 191 > 5.02314 > -10.10315 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4212 -3.8675 1.6285 N 0 0 2.2518 -3.0827 0.5400 C 0 0 2.4597 -3.2788 2.8572 C 0 0 2.1044 -1.7460 0.4805 N 0 0 2.3221 -1.8825 2.9043 C 0 0 2.1484 -1.2022 1.7064 C 0 0 2.3262 -1.0081 3.9631 N 0 0 2.1571 0.1793 3.4242 C 0 0 2.0360 0.1165 2.0579 N 0 0 2.6275 -4.0381 3.9999 N 0 0 -3.5394 2.5198 -2.9424 P 0 0 -2.8501 1.0734 -2.7619 O 0 0 -3.4148 -0.3272 -2.1960 P 0 0 -2.2012 -1.3676 -2.3936 O 0 0 -0.9051 -1.7677 -1.5241 P 0 0 1.1585 1.5596 -1.0266 C 0 0 2 0 0 0 2.1517 0.9820 -0.1507 O 0 0 0.2558 2.4132 -0.1420 C 0 0 2 0 0 0 1.8114 1.2795 1.2134 C 0 0 1 0 0 0 0.3632 1.7428 1.2099 C 0 0 1 0 0 0 0.4880 0.4359 -1.8190 C 0 0 -0.2981 -0.3805 -0.9623 O 0 0 -1.5408 -2.4496 -0.2015 O 0 0 0.0721 -2.6494 -2.2473 O 0 0 -3.4862 -0.0887 -0.5985 O 0 0 -4.7098 -0.7646 -2.8171 O 0 0 -4.2554 2.8311 -1.5282 O 0 0 -2.6135 3.6006 -3.4197 O 0 0 -4.7845 2.2364 -3.9344 O 0 0 0.0911 2.6509 2.2639 O 0 0 -1.0785 2.4745 -0.6004 O 0 0 2.2319 -3.6024 -0.4114 H 0 0 2.1086 1.1144 3.9659 H 0 0 2.7211 -5.0418 3.9228 H 0 0 2.6530 -3.6018 4.9116 H 0 0 1.6924 2.1998 -1.7384 H 0 0 0.6410 3.4395 -0.0947 H 0 0 2.4965 2.0608 1.5649 H 0 0 -0.3467 0.9132 1.2999 H 0 0 1.2542 -0.1903 -2.2879 H 0 0 -0.1562 0.8477 -2.6009 H 0 0 -2.1969 -1.9459 0.3254 H 0 0 -2.6863 0.2380 -0.1343 H 0 0 -3.7129 3.1711 -0.7855 H 0 0 -5.4400 1.5507 -3.6851 H 0 0 0.7205 3.3893 2.2016 H 0 0 -1.5940 2.9574 0.0679 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 192 > 5.03898 > -10.08731 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1524 -4.4370 2.5295 N 0 0 3.5132 -3.8025 1.3890 C 0 0 2.2141 -3.8573 3.3325 C 0 0 3.0668 -2.6295 0.9004 N 0 0 1.6820 -2.6293 2.9116 C 0 0 2.1445 -2.0970 1.7172 C 0 0 0.7400 -1.8035 3.4758 N 0 0 0.6264 -0.7932 2.6403 C 0 0 1.4554 -0.9243 1.5583 N 0 0 1.8138 -4.4656 4.5070 N 0 0 -4.0397 -1.0773 -2.0275 P 0 0 -3.7299 -0.3798 -3.4493 O 0 0 -2.7845 0.8685 -3.8425 P 0 0 -3.2966 2.0793 -2.9066 O 0 0 -2.5394 3.0506 -1.8650 P 0 0 0.3631 1.9070 -0.0866 C 0 0 2 0 0 0 0.2790 0.4828 0.1019 O 0 0 1.5018 2.3677 0.8142 C 0 0 2 0 0 0 1.5868 -0.0057 0.4418 C 0 0 1 0 0 0 2.4743 1.2045 0.7408 C 0 0 1 0 0 0 -0.9967 2.5238 0.2032 C 0 0 -1.9199 2.0416 -0.7674 O 0 0 -1.2585 3.5767 -2.7012 O 0 0 -3.4026 4.1414 -1.3000 O 0 0 -1.3465 0.4571 -3.2263 O 0 0 -2.7563 1.1881 -5.3088 O 0 0 -5.1716 -2.1837 -2.3499 O 0 0 -2.8363 -1.6122 -1.3071 O 0 0 -4.8516 0.0551 -1.2073 O 0 0 3.3883 1.3998 -0.3359 O 0 0 1.0483 2.5243 2.1528 O 0 0 4.2621 -4.3087 0.7896 H 0 0 -0.0385 0.0498 2.7698 H 0 0 2.2202 -5.3522 4.7727 H 0 0 1.1247 -4.0313 5.1059 H 0 0 0.6268 2.0567 -1.1409 H 0 0 1.9195 3.3207 0.4749 H 0 0 1.9513 -0.5808 -0.4171 H 0 0 3.0688 1.0798 1.6518 H 0 0 -0.9508 3.6173 0.1727 H 0 0 -1.3759 2.2128 1.1814 H 0 0 -0.6582 2.9202 -3.1146 H 0 0 -1.2876 0.2163 -2.2771 H 0 0 -4.8998 -3.0420 -2.7392 H 0 0 -5.6552 0.4466 -1.6111 H 0 0 2.8781 1.5226 -1.1542 H 0 0 1.8164 2.7808 2.6915 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 193 > 5.06091 > -10.06538 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4395 -3.3050 4.0306 N 0 0 3.1841 -2.1740 4.0468 C 0 0 1.4006 -3.3928 3.1499 C 0 0 3.0525 -1.0676 3.2897 N 0 0 1.1775 -2.2891 2.3121 C 0 0 2.0234 -1.1971 2.4377 C 0 0 0.2350 -2.0591 1.3395 N 0 0 0.4995 -0.8527 0.8842 C 0 0 1.5770 -0.2896 1.5129 N 0 0 0.6094 -4.5249 3.0969 N 0 0 -3.3710 -2.4803 -2.0750 P 0 0 -4.1793 -1.1891 -2.6031 O 0 0 -3.6986 0.1369 -3.3867 P 0 0 -2.4942 0.7306 -2.4918 O 0 0 -1.4839 1.9627 -2.7487 P 0 0 1.3715 2.7216 -0.1274 C 0 0 2 0 0 0 1.9291 1.3960 -0.0935 O 0 0 0.6483 2.8993 1.2052 C 0 0 2 0 0 0 2.1479 1.0272 1.2802 C 0 0 1 0 0 0 1.5311 2.1167 2.1596 C 0 0 1 0 0 0 0.5527 2.8995 -1.4001 C 0 0 -0.4945 1.9411 -1.4713 O 0 0 -0.5560 1.4385 -3.9655 O 0 0 -2.1629 3.2772 -3.0044 O 0 0 -2.9537 -0.4408 -4.7002 O 0 0 -4.7983 1.1157 -3.6804 O 0 0 -2.8926 -3.2535 -3.4103 O 0 0 -2.2564 -2.1653 -1.1194 O 0 0 -4.5048 -3.4532 -1.4601 O 0 0 2.5630 2.9551 2.6738 O 0 0 -0.6468 2.3170 1.1798 O 0 0 3.9952 -2.1589 4.7668 H 0 0 -0.0564 -0.3476 0.1068 H 0 0 0.8008 -5.2985 3.7183 H 0 0 -0.1607 -4.5858 2.4446 H 0 0 2.2223 3.4139 -0.1678 H 0 0 0.5477 3.9587 1.4615 H 0 0 3.2311 0.9398 1.4244 H 0 0 0.9857 1.7122 3.0184 H 0 0 1.1967 2.7563 -2.2742 H 0 0 0.1228 3.9055 -1.4380 H 0 0 -0.0947 0.5782 -3.8707 H 0 0 -2.2235 -1.0856 -4.5860 H 0 0 -3.5658 -3.5122 -4.0750 H 0 0 -5.2596 -3.7192 -2.0270 H 0 0 3.0874 3.2923 1.9282 H 0 0 -1.0331 2.4240 2.0657 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 194 > 5.07831 > -10.04798 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5968 -3.9210 0.7056 N 0 0 1.0821 -2.8719 0.0228 C 0 0 2.3110 -3.6750 1.8409 C 0 0 1.1719 -1.5585 0.3044 N 0 0 2.4619 -2.3332 2.2243 C 0 0 1.8788 -1.3578 1.4267 C 0 0 3.1066 -1.7627 3.2946 N 0 0 2.9179 -0.4687 3.1554 C 0 0 2.1817 -0.1708 2.0372 N 0 0 2.8552 -4.7126 2.5742 N 0 0 -4.5052 -0.3605 -0.3164 P 0 0 -4.4163 0.3397 -1.7673 O 0 0 -3.2143 1.1633 -2.4631 P 0 0 -2.0553 0.0672 -2.6843 O 0 0 -0.5630 0.1375 -3.2872 P 0 0 0.8241 2.1039 -0.2421 C 0 0 2 0 0 0 1.9276 1.3048 0.2175 O 0 0 -0.3341 1.7536 0.6880 C 0 0 2 0 0 0 1.8014 1.1742 1.6434 C 0 0 1 0 0 0 0.3647 1.5479 2.0215 C 0 0 1 0 0 0 0.6182 1.8949 -1.7366 C 0 0 0.3857 0.5278 -2.0396 O 0 0 -0.2086 -1.4222 -3.5322 O 0 0 -0.4138 0.9943 -4.5110 O 0 0 -3.7658 1.4374 -3.9579 O 0 0 -2.8023 2.3983 -1.7178 O 0 0 -3.4421 -1.5758 -0.3713 O 0 0 -4.2983 0.5803 0.8358 O 0 0 -5.9374 -1.1073 -0.3052 O 0 0 0.3717 2.7650 2.7639 O 0 0 -0.9672 0.5440 0.3002 O 0 0 0.5222 -3.1262 -0.8700 H 0 0 3.2847 0.2946 3.8281 H 0 0 2.7220 -5.6659 2.2659 H 0 0 3.3825 -4.5278 3.4167 H 0 0 1.1081 3.1520 -0.0795 H 0 0 -1.0861 2.5489 0.7007 H 0 0 2.5304 1.8580 2.0954 H 0 0 -0.1199 0.7920 2.6479 H 0 0 1.5234 2.1886 -2.2783 H 0 0 -0.2100 2.5118 -2.0961 H 0 0 -0.3051 -2.0509 -2.7862 H 0 0 -4.0677 0.6758 -4.4970 H 0 0 -3.5175 -2.2403 -1.0886 H 0 0 -6.1448 -1.7470 -1.0191 H 0 0 0.7902 3.4539 2.2204 H 0 0 -1.6730 0.3633 0.9442 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 195 > 5.09899 > -10.0273 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9585 -2.6798 4.7228 N 0 0 4.0981 -1.3355 4.6420 C 0 0 3.1915 -3.3166 3.7910 C 0 0 3.5717 -0.4872 3.7381 N 0 0 2.5945 -2.5199 2.8013 C 0 0 2.8280 -1.1531 2.8410 C 0 0 1.7767 -2.8382 1.7436 N 0 0 1.5147 -1.6904 1.1545 C 0 0 2.1355 -0.6405 1.7762 N 0 0 3.0180 -4.6873 3.8346 N 0 0 -5.3149 -0.8037 -4.0838 P 0 0 -3.9123 -1.2101 -3.3986 O 0 0 -2.3935 -0.8037 -3.7650 P 0 0 -2.3229 0.7707 -3.4154 O 0 0 -2.5722 1.5961 -2.0518 P 0 0 0.9544 1.8540 -0.3446 C 0 0 2 0 0 0 1.9672 0.8814 -0.0187 O 0 0 0.6053 2.5559 0.9668 C 0 0 2 0 0 0 2.0589 0.7626 1.4123 C 0 0 1 0 0 0 0.8429 1.4676 1.9916 C 0 0 1 0 0 0 -0.1994 1.1339 -1.0398 C 0 0 -1.1099 2.0841 -1.5687 O 0 0 -3.2467 2.9686 -2.5806 O 0 0 -3.3854 0.8796 -1.0126 O 0 0 -1.5278 -1.4981 -2.5902 O 0 0 -1.9590 -1.1531 -5.1579 O 0 0 -5.4879 0.7743 -3.7860 O 0 0 -5.4467 -1.1830 -5.5300 O 0 0 -6.4179 -1.4857 -3.1181 O 0 0 1.1020 2.0031 3.2778 O 0 0 -0.7183 3.0470 1.0163 O 0 0 4.7175 -0.8830 5.4089 H 0 0 0.8860 -1.5660 0.2836 H 0 0 3.4653 -5.2248 4.5647 H 0 0 2.4495 -5.1575 3.1434 H 0 0 1.3859 2.5812 -1.0424 H 0 0 1.2864 3.3992 1.1359 H 0 0 2.9991 1.2348 1.7213 H 0 0 -0.0299 0.8095 2.0747 H 0 0 -0.7160 0.4587 -0.3491 H 0 0 0.1867 0.5236 -1.8631 H 0 0 -2.7763 3.4948 -3.2617 H 0 0 -1.3373 -2.4586 -2.6463 H 0 0 -4.9954 1.4181 -4.3382 H 0 0 -6.4024 -1.2760 -2.1601 H 0 0 1.8785 2.5850 3.2162 H 0 0 -0.8735 3.3792 1.9170 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 196 > 5.10151 > -10.02478 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3805 -2.3524 5.8005 N 0 0 2.0616 -2.5407 5.5578 C 0 0 4.0812 -1.5053 4.9921 C 0 0 1.2959 -1.9930 4.5944 N 0 0 3.3736 -0.8809 3.9537 C 0 0 2.0227 -1.1672 3.8258 C 0 0 3.7725 0.0044 2.9817 N 0 0 2.6891 0.2495 2.2755 C 0 0 1.6010 -0.4336 2.7482 N 0 0 5.4295 -1.2826 5.1980 N 0 0 -4.2430 -1.1213 -4.2520 P 0 0 -3.4928 -0.1918 -5.3323 O 0 0 -2.9175 1.3129 -5.2951 P 0 0 -1.7704 1.3080 -4.1617 O 0 0 -1.7692 1.8651 -2.6467 P 0 0 -0.4585 0.5671 0.2212 C 0 0 2 0 0 0 0.0192 0.8329 1.5494 O 0 0 0.0272 -0.8352 -0.1327 C 0 0 2 0 0 0 0.2470 -0.4209 2.2174 C 0 0 1 0 0 0 -0.0152 -1.5406 1.2084 C 0 0 1 0 0 0 -0.0082 1.6839 -0.7092 C 0 0 -0.3472 1.3816 -2.0528 O 0 0 -1.5884 3.4607 -2.8393 O 0 0 -2.9718 1.4696 -1.8401 O 0 0 -2.0738 1.4113 -6.6716 O 0 0 -3.9579 2.3832 -5.1356 O 0 0 -5.2679 -0.1381 -3.4827 O 0 0 -4.8835 -2.3521 -4.8257 O 0 0 -3.1125 -1.4357 -3.1402 O 0 0 -1.3111 -2.0909 1.4321 O 0 0 1.3674 -0.7942 -0.6062 O 0 0 1.5557 -3.2250 6.2302 H 0 0 2.6424 0.9072 1.4184 H 0 0 5.9031 -1.7523 5.9574 H 0 0 5.9470 -0.6546 4.5980 H 0 0 -1.5538 0.5580 0.2753 H 0 0 -0.6023 -1.2966 -0.9003 H 0 0 -0.4352 -0.4630 3.0743 H 0 0 0.7040 -2.3622 1.2870 H 0 0 1.0762 1.8282 -0.6522 H 0 0 -0.4552 2.6382 -0.4071 H 0 0 -0.8378 3.7906 -3.3776 H 0 0 -1.3751 0.7455 -6.8466 H 0 0 -6.1243 0.0810 -3.9075 H 0 0 -2.6620 -0.6905 -2.6909 H 0 0 -1.9607 -1.3680 1.4189 H 0 0 1.6476 -1.7113 -0.7676 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 197 > 5.12665 > -9.99964 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7366 -2.3284 3.0716 N 0 0 -0.8878 -1.1058 2.5119 C 0 0 0.5053 -2.8922 3.0842 C 0 0 0.0433 -0.3232 1.9343 N 0 0 1.5508 -2.1517 2.5103 C 0 0 1.2487 -0.9099 1.9688 C 0 0 2.8895 -2.4275 2.3714 N 0 0 3.3920 -1.3773 1.7593 C 0 0 2.4378 -0.4304 1.4894 N 0 0 0.7099 -4.1404 3.6419 N 0 0 -2.9818 -2.3087 -3.8600 P 0 0 -2.7630 -0.7227 -4.0630 O 0 0 -3.4984 0.5456 -3.3897 P 0 0 -2.4020 1.1936 -2.4003 O 0 0 -1.6309 0.6058 -1.1109 P 0 0 1.4031 2.4028 -0.2867 C 0 0 2 0 0 0 1.7318 1.0052 -0.2291 O 0 0 1.4855 2.8936 1.1564 C 0 0 2 0 0 0 2.6962 0.8311 0.8199 C 0 0 1 0 0 0 2.6208 2.0605 1.7309 C 0 0 1 0 0 0 0.0849 2.5917 -1.0272 C 0 0 -0.9800 1.8981 -0.3899 O 0 0 -2.8351 0.1940 -0.1131 O 0 0 -0.6668 -0.5057 -1.4091 O 0 0 -3.5749 1.6162 -4.5994 O 0 0 -4.8223 0.2419 -2.7507 O 0 0 -2.6642 -2.5533 -2.2943 O 0 0 -4.3066 -2.8428 -4.3187 O 0 0 -1.7002 -2.9624 -4.5978 O 0 0 3.8467 2.7839 1.6479 O 0 0 0.2901 2.6212 1.8714 O 0 0 -1.8948 -0.7039 2.5325 H 0 0 4.4307 -1.2483 1.4874 H 0 0 -0.0711 -4.6421 4.0423 H 0 0 1.6299 -4.5596 3.6458 H 0 0 2.1972 2.8869 -0.8711 H 0 0 1.6661 3.9730 1.1940 H 0 0 3.6804 0.7456 0.3425 H 0 0 2.4722 1.8006 2.7838 H 0 0 0.1837 2.2317 -2.0571 H 0 0 -0.1802 3.6527 -1.0653 H 0 0 -3.5064 0.8698 0.1211 H 0 0 -2.7476 1.8666 -5.0630 H 0 0 -3.3441 -2.3138 -1.6292 H 0 0 -1.7052 -3.0406 -5.5754 H 0 0 3.9868 3.0428 0.7212 H 0 0 0.4228 2.9181 2.7879 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 198 > 5.12734 > -9.99895 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2516 -3.4189 1.8120 N 0 0 -0.6134 -2.1228 1.9478 C 0 0 1.0222 -3.7022 1.4184 C 0 0 0.1236 -1.0161 1.7367 N 0 0 1.8789 -2.6143 1.1877 C 0 0 1.3718 -1.3328 1.3612 C 0 0 3.1949 -2.5671 0.8010 N 0 0 3.4852 -1.2865 0.7418 C 0 0 2.4144 -0.4928 1.0746 N 0 0 1.4392 -5.0104 1.2592 N 0 0 -4.5164 -0.9331 -0.5651 P 0 0 -3.6122 -1.3720 -1.8273 O 0 0 -2.2564 -0.7431 -2.4369 P 0 0 -2.5367 0.8438 -2.5060 O 0 0 -1.5543 2.1138 -2.6628 P 0 0 1.2901 2.6626 0.0194 C 0 0 2 0 0 0 1.9281 1.3949 -0.2069 O 0 0 0.6501 2.5264 1.3977 C 0 0 2 0 0 0 2.4530 0.9558 1.0585 C 0 0 1 0 0 0 1.6816 1.7020 2.1573 C 0 0 1 0 0 0 0.3873 3.0064 -1.1574 C 0 0 -0.6048 2.0104 -1.3566 O 0 0 -0.5775 1.6896 -3.8801 O 0 0 -2.2509 3.4311 -2.8405 O 0 0 -1.1924 -0.8937 -1.2298 O 0 0 -1.8112 -1.3568 -3.7321 O 0 0 -5.7092 -2.0209 -0.5134 O 0 0 -3.7698 -0.7691 0.7263 O 0 0 -5.2614 0.4098 -1.0712 O 0 0 2.5759 2.5695 2.8544 O 0 0 -0.5752 1.8132 1.3267 O 0 0 -1.6354 -1.9548 2.2689 H 0 0 4.4456 -0.8750 0.4616 H 0 0 0.7908 -5.7664 1.4318 H 0 0 2.3832 -5.2181 0.9632 H 0 0 2.0886 3.4154 0.0661 H 0 0 0.4535 3.5075 1.8417 H 0 0 3.5128 1.2404 1.0839 H 0 0 1.2425 1.0415 2.9090 H 0 0 0.9885 3.0719 -2.0707 H 0 0 -0.1052 3.9694 -0.9899 H 0 0 -0.9122 1.7530 -4.7998 H 0 0 -1.4053 -0.4959 -0.3590 H 0 0 -5.5343 -2.8981 -0.1109 H 0 0 -5.7817 0.3786 -1.9020 H 0 0 2.9551 3.1970 2.2160 H 0 0 -0.9023 1.7020 2.2357 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 199 > 5.14222 > -9.98407 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3692 -3.2800 2.5317 N 0 0 -0.0085 -2.2868 1.6943 C 0 0 1.6558 -3.2999 2.9840 C 0 0 0.7269 -1.2664 1.2162 N 0 0 2.5066 -2.2736 2.5433 C 0 0 1.9837 -1.3177 1.6831 C 0 0 3.8290 -2.0143 2.8093 N 0 0 4.1070 -0.9253 2.1266 C 0 0 3.0218 -0.4625 1.4253 N 0 0 2.0900 -4.2949 3.8393 N 0 0 -4.6003 -1.7101 -4.2021 P 0 0 -4.0073 -0.3898 -3.4916 O 0 0 -3.3954 -0.1368 -2.0207 P 0 0 -3.1077 1.4503 -1.9736 O 0 0 -2.5153 2.4075 -0.8172 P 0 0 1.2657 1.7533 -0.5238 C 0 0 2 0 0 0 2.0854 0.5750 -0.4750 O 0 0 1.3185 2.3666 0.8732 C 0 0 2 0 0 0 3.0455 0.7237 0.5830 C 0 0 1 0 0 0 2.7198 2.0163 1.3336 C 0 0 1 0 0 0 -0.1184 1.3753 -1.0253 C 0 0 -0.9323 2.5314 -1.1186 O 0 0 -3.0724 3.8682 -1.2341 O 0 0 -2.8684 1.9980 0.5836 O 0 0 -4.6699 -0.3154 -1.0419 O 0 0 -2.2252 -1.0114 -1.6784 O 0 0 -5.8015 -2.2065 -3.2427 O 0 0 -4.9951 -1.5232 -5.6382 O 0 0 -3.4544 -2.8284 -3.9771 O 0 0 3.6317 3.0380 0.9363 O 0 0 0.3701 1.7474 1.7326 O 0 0 -1.0414 -2.3186 1.3650 H 0 0 5.0672 -0.4280 2.1010 H 0 0 1.4469 -5.0164 4.1352 H 0 0 3.0444 -4.3076 4.1726 H 0 0 1.7361 2.4446 -1.2347 H 0 0 1.1127 3.4414 0.8458 H 0 0 4.0381 0.7588 0.1179 H 0 0 2.8043 1.9108 2.4199 H 0 0 -0.5804 0.6317 -0.3685 H 0 0 -0.0470 0.9176 -2.0179 H 0 0 -2.8816 4.2064 -2.1347 H 0 0 -5.4763 0.2160 -1.2130 H 0 0 -6.6772 -1.7705 -3.3148 H 0 0 -3.1504 -3.0186 -3.0642 H 0 0 3.5939 3.1252 -0.0312 H 0 0 0.4733 2.1432 2.6147 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 200 > 5.15357 > -9.97272 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4788 0.1945 5.9488 N 0 0 5.0172 0.1590 4.7068 C 0 0 3.1568 -0.1086 6.0986 C 0 0 4.4206 -0.1456 3.5383 N 0 0 2.4413 -0.4408 4.9378 C 0 0 3.1253 -0.4389 3.7312 C 0 0 1.1248 -0.7839 4.7450 N 0 0 1.0087 -0.9832 3.4490 C 0 0 2.1947 -0.7951 2.7915 N 0 0 2.5608 -0.0839 7.3455 N 0 0 -5.0132 0.6775 -6.4118 P 0 0 -4.1487 0.1643 -5.1501 O 0 0 -4.4533 0.2179 -3.5661 P 0 0 -3.1150 -0.3620 -2.8759 O 0 0 -2.7018 -0.5185 -1.3233 P 0 0 0.9835 -1.4797 -0.3886 C 0 0 2 0 0 0 1.5985 -1.9549 0.8254 O 0 0 1.7290 -0.1999 -0.7618 C 0 0 2 0 0 0 2.4351 -0.9154 1.3650 C 0 0 1 0 0 0 2.1156 0.3552 0.5925 C 0 0 1 0 0 0 -0.5150 -1.3208 -0.1402 C 0 0 -1.1853 -1.0760 -1.3675 O 0 0 -2.5357 1.0107 -0.8225 O 0 0 -3.6561 -1.3413 -0.5068 O 0 0 -4.4061 1.7974 -3.2251 O 0 0 -5.7201 -0.4714 -3.1501 O 0 0 -6.3162 -0.2769 -6.4400 O 0 0 -5.3170 2.1473 -6.4171 O 0 0 -4.1570 0.1746 -7.6877 O 0 0 3.2345 1.2203 0.5063 O 0 0 0.9523 0.7157 -1.5061 O 0 0 6.0709 0.4098 4.6471 H 0 0 0.0957 -1.2619 2.9414 H 0 0 3.1105 0.1608 8.1578 H 0 0 1.5807 -0.3076 7.4530 H 0 0 1.1336 -2.2323 -1.1713 H 0 0 2.6240 -0.4418 -1.3483 H 0 0 3.4767 -1.2314 1.2327 H 0 0 1.2895 0.9245 1.0343 H 0 0 -0.7135 -0.5078 0.5669 H 0 0 -0.9221 -2.2367 0.3024 H 0 0 -1.9345 1.6070 -1.3174 H 0 0 -3.6073 2.3110 -3.4705 H 0 0 -7.0516 -0.0933 -5.8174 H 0 0 -3.9305 -0.7770 -7.7605 H 0 0 3.9761 0.7233 0.1212 H 0 0 1.4751 1.5297 -1.6045 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 201 > 5.16693 > -9.95936 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3170 -0.6996 5.6015 N 0 0 0.6971 0.0136 4.6325 C 0 0 2.1629 -1.7049 5.2345 C 0 0 0.7912 -0.1233 3.2966 N 0 0 2.3319 -1.9292 3.8590 C 0 0 1.6314 -1.1189 2.9757 C 0 0 3.0963 -2.8435 3.1753 N 0 0 2.8691 -2.5950 1.9040 C 0 0 1.9859 -1.5602 1.7294 N 0 0 2.8190 -2.4620 6.1870 N 0 0 -4.4862 -1.9084 -4.1270 P 0 0 -3.8907 -0.7218 -3.2093 O 0 0 -3.3020 0.7301 -3.5956 P 0 0 -2.7296 1.3117 -2.2056 O 0 0 -1.9531 2.6802 -1.8492 P 0 0 0.0064 0.5378 -0.2209 C 0 0 2 0 0 0 0.1701 -0.6904 0.5067 O 0 0 1.3267 1.2836 -0.0603 C 0 0 2 0 0 0 1.5561 -1.0630 0.4339 C 0 0 1 0 0 0 2.3440 0.1568 -0.0531 C 0 0 1 0 0 0 -1.2347 1.2577 0.2823 C 0 0 -1.4215 2.5241 -0.3302 O 0 0 -0.6148 2.6104 -2.7544 O 0 0 -2.7625 3.9236 -2.0855 O 0 0 -1.9678 0.3860 -4.4413 O 0 0 -4.2729 1.6315 -4.3007 O 0 0 -4.8130 -3.0785 -3.0615 O 0 0 -5.6291 -1.5147 -5.0150 O 0 0 -3.1858 -2.4711 -4.9058 O 0 0 2.8156 -0.0820 -1.3773 O 0 0 1.3645 1.9656 1.1867 O 0 0 0.0364 0.8002 4.9804 H 0 0 3.3118 -3.1255 1.0718 H 0 0 2.6704 -2.2698 7.1683 H 0 0 3.4451 -3.2070 5.9129 H 0 0 -0.1304 0.2602 -1.2723 H 0 0 1.4793 2.0154 -0.8591 H 0 0 1.6287 -1.9016 -0.2695 H 0 0 3.2197 0.3723 0.5676 H 0 0 -1.1726 1.4163 1.3649 H 0 0 -2.1256 0.6364 0.1375 H 0 0 -0.0414 1.8173 -2.7219 H 0 0 -1.2926 -0.2016 -4.0402 H 0 0 -5.6264 -3.0103 -2.5177 H 0 0 -3.3082 -3.1538 -5.5993 H 0 0 2.0506 -0.2746 -1.9455 H 0 0 2.2376 2.3870 1.2626 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 202 > 5.16831 > -9.95798 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0487 -4.3463 3.7647 N 0 0 3.0052 -4.2884 2.4127 C 0 0 2.4022 -3.3834 4.4832 C 0 0 2.3900 -3.3828 1.6278 N 0 0 1.7292 -2.3881 3.7579 C 0 0 1.7666 -2.4569 2.3733 C 0 0 1.0007 -1.2977 4.1674 N 0 0 0.6039 -0.7139 3.0564 C 0 0 1.0375 -1.3798 1.9414 N 0 0 2.4173 -3.4007 5.8649 N 0 0 -3.6577 -0.6666 -2.6838 P 0 0 -4.0020 0.6940 -3.4766 O 0 0 -3.1598 2.0392 -3.7622 P 0 0 -2.4622 2.4003 -2.3535 O 0 0 -1.3762 3.5265 -1.9560 P 0 0 -0.1950 0.9221 -0.2726 C 0 0 2 0 0 0 -0.4345 -0.2922 0.4595 O 0 0 1.2875 1.2320 -0.0906 C 0 0 2 0 0 0 0.7999 -1.0260 0.5508 C 0 0 1 0 0 0 1.9044 -0.1525 -0.0470 C 0 0 1 0 0 0 -1.1648 1.9916 0.2059 C 0 0 -0.9524 3.2456 -0.4215 O 0 0 -0.0678 3.1125 -2.8118 O 0 0 -1.8301 4.9352 -2.2127 O 0 0 -1.9300 1.5337 -4.6817 O 0 0 -3.9605 3.1562 -4.3662 O 0 0 -2.3966 -1.3128 -3.4589 O 0 0 -3.4577 -0.5067 -1.2049 O 0 0 -4.8765 -1.6555 -3.0735 O 0 0 2.2029 -0.5977 -1.3679 O 0 0 1.5105 1.8902 1.1506 O 0 0 3.5375 -5.0781 1.8938 H 0 0 0.0068 0.1863 3.0071 H 0 0 2.9088 -4.1393 6.3493 H 0 0 1.9372 -2.6874 6.3965 H 0 0 -0.3926 0.6928 -1.3261 H 0 0 1.6731 1.8654 -0.8946 H 0 0 0.6641 -1.9633 -0.0013 H 0 0 2.8357 -0.1916 0.5268 H 0 0 -1.0696 2.1383 1.2878 H 0 0 -2.2014 1.6723 0.0543 H 0 0 0.2823 2.1993 -2.7559 H 0 0 -1.3539 0.8118 -4.3532 H 0 0 -1.4919 -1.0158 -3.2246 H 0 0 -5.0629 -1.8261 -4.0212 H 0 0 1.3759 -0.6309 -1.8775 H 0 0 2.4701 2.0154 1.2465 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 203 > 5.21844 > -9.90785 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1654 -2.1096 5.1556 N 0 0 2.7469 -0.8223 5.1890 C 0 0 3.1703 -2.7658 3.9593 C 0 0 2.3150 -0.0500 4.1732 N 0 0 2.7315 -2.0495 2.8354 C 0 0 2.3340 -0.7333 3.0183 C 0 0 2.6082 -2.4116 1.5160 N 0 0 2.1434 -1.3404 0.9089 C 0 0 1.9650 -0.2940 1.7738 N 0 0 3.5912 -4.0795 3.8718 N 0 0 -4.6596 1.5486 -3.1770 P 0 0 -4.0855 0.3323 -4.0713 O 0 0 -2.5906 -0.2698 -4.1748 P 0 0 -2.3121 -0.9074 -2.7201 O 0 0 -0.9593 -1.4228 -2.0104 P 0 0 0.5153 1.9147 -0.5008 C 0 0 2 0 0 0 1.6979 1.3202 0.0718 O 0 0 -0.4210 2.2134 0.6649 C 0 0 2 0 0 0 1.4625 1.0337 1.4615 C 0 0 1 0 0 0 -0.0337 1.1766 1.6971 C 0 0 1 0 0 0 -0.0232 0.9906 -1.5932 C 0 0 -0.5079 -0.2202 -1.0316 O 0 0 -1.4958 -2.5438 -0.9746 O 0 0 0.1008 -1.9170 -2.9514 O 0 0 -2.7719 -1.5652 -5.1247 O 0 0 -1.5577 0.7088 -4.6520 O 0 0 -4.5448 1.0243 -1.6532 O 0 0 -3.9945 2.8700 -3.4308 O 0 0 -6.2484 1.5228 -3.4700 O 0 0 -0.3214 1.6223 3.0125 O 0 0 -1.7881 2.1325 0.3121 O 0 0 2.7620 -0.3512 6.1658 H 0 0 1.9232 -1.2738 -0.1475 H 0 0 3.9032 -4.5623 4.7032 H 0 0 3.5971 -4.5594 2.9818 H 0 0 0.8229 2.8525 -0.9775 H 0 0 -0.2322 3.2248 1.0455 H 0 0 2.0498 1.7479 2.0511 H 0 0 -0.5789 0.2388 1.5443 H 0 0 0.7739 0.7468 -2.3032 H 0 0 -0.8412 1.4798 -2.1298 H 0 0 -2.1925 -2.2978 -0.3296 H 0 0 -3.4363 -2.2432 -4.8777 H 0 0 -4.7190 1.6518 -0.9199 H 0 0 -6.7432 0.6890 -3.3224 H 0 0 0.1595 2.4537 3.1645 H 0 0 -2.3072 2.2399 1.1274 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 204 > 5.27237 > -9.85392 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.0761 -3.9986 3.8818 N 0 0 2.1360 -3.9337 2.5305 C 0 0 1.7334 -2.8758 4.5776 C 0 0 1.8978 -2.8798 1.7265 N 0 0 1.4617 -1.7185 3.8304 C 0 0 1.5636 -1.7995 2.4493 C 0 0 1.1000 -0.4487 4.2131 N 0 0 0.9812 0.2274 3.0898 C 0 0 1.2462 -0.5475 1.9925 N 0 0 1.6603 -2.8939 5.9580 N 0 0 -4.4717 -1.4560 -4.0980 P 0 0 -3.5569 -0.4172 -3.2723 O 0 0 -1.9941 -0.0324 -3.3686 P 0 0 -1.7512 0.9804 -2.1399 O 0 0 -2.2175 2.5024 -1.8834 P 0 0 0.6118 1.8623 -0.4216 C 0 0 2 0 0 0 0.1372 0.7943 0.4152 O 0 0 2.0936 1.9954 -0.0894 C 0 0 2 0 0 0 1.2183 -0.1359 0.6001 C 0 0 1 0 0 0 2.5068 0.5519 0.1378 C 0 0 1 0 0 0 -0.2297 3.1087 -0.1875 C 0 0 -1.6157 2.8969 -0.4379 O 0 0 -1.3634 3.3590 -2.9560 O 0 0 -3.7031 2.6971 -1.9943 O 0 0 -1.2380 -1.3779 -2.8865 O 0 0 -1.5496 0.4851 -4.7054 O 0 0 -3.6951 -2.8692 -4.0064 O 0 0 -5.9074 -1.5106 -3.6631 O 0 0 -4.2674 -1.0161 -5.6403 O 0 0 2.9443 -0.0315 -1.0870 O 0 0 2.2714 2.7333 1.1129 O 0 0 2.4131 -4.8548 2.0294 H 0 0 0.7053 1.2706 3.0163 H 0 0 1.8653 -3.7481 6.4588 H 0 0 1.4046 -2.0619 6.4722 H 0 0 0.5079 1.5232 -1.4572 H 0 0 2.6412 2.4971 -0.8931 H 0 0 0.9875 -1.0241 0.0000 H 0 0 3.3261 0.4468 0.8563 H 0 0 0.1216 3.9432 -0.8018 H 0 0 -0.1669 3.4190 0.8603 H 0 0 -0.3910 3.2417 -2.9997 H 0 0 -1.4694 -1.7652 -2.0155 H 0 0 -3.7823 -3.4065 -3.1905 H 0 0 -3.3575 -0.9707 -6.0035 H 0 0 2.2207 0.0282 -1.7332 H 0 0 3.2241 2.7489 1.3071 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 205 > 5.30527 > -9.82102 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3982 -3.8686 3.6803 N 0 0 2.1237 -2.6555 4.2161 C 0 0 2.3735 -4.0058 2.3229 C 0 0 1.8162 -1.5058 3.5851 N 0 0 2.0629 -2.8630 1.5702 C 0 0 1.8058 -1.6846 2.2551 C 0 0 1.9526 -2.6675 0.2148 N 0 0 1.6313 -1.3987 0.0772 C 0 0 1.5366 -0.7577 1.2834 N 0 0 2.6429 -5.2239 1.7278 N 0 0 -3.1002 -1.0931 -0.6825 P 0 0 -2.8064 0.1015 -1.7272 O 0 0 -2.5149 0.0548 -3.3146 P 0 0 -2.2711 1.5935 -3.7106 O 0 0 -1.0938 2.6832 -3.5942 P 0 0 0.6042 2.2873 -0.0470 C 0 0 2 0 0 0 1.6661 1.4363 0.4276 O 0 0 -0.4743 2.2476 1.0314 C 0 0 2 0 0 0 1.1745 0.6303 1.5131 C 0 0 1 0 0 0 -0.3291 0.8456 1.5817 C 0 0 1 0 0 0 0.1776 1.7992 -1.4320 C 0 0 -0.6652 2.7624 -2.0393 O 0 0 0.1489 1.9954 -4.3681 O 0 0 -1.4845 4.0169 -4.1684 O 0 0 -1.0515 -0.6213 -3.4266 O 0 0 -3.5791 -0.6254 -4.1257 O 0 0 -4.4761 -1.7662 -1.1964 O 0 0 -1.9688 -2.0609 -0.4917 O 0 0 -3.5502 -0.3210 0.6647 O 0 0 -0.8214 0.7452 2.9063 O 0 0 -1.7756 2.4915 0.5391 O 0 0 2.1562 -2.6048 5.2990 H 0 0 1.4550 -0.9018 -0.8665 H 0 0 2.8612 -6.0248 2.3045 H 0 0 2.6215 -5.3220 0.7218 H 0 0 0.9940 3.3078 -0.1384 H 0 0 -0.2591 2.9905 1.8093 H 0 0 1.6868 0.9579 2.4253 H 0 0 -0.8807 0.1260 0.9699 H 0 0 -0.3357 0.8382 -1.3680 H 0 0 1.0719 1.6526 -2.0465 H 0 0 0.4224 1.0857 -4.1242 H 0 0 -0.9716 -1.5950 -3.3399 H 0 0 -4.4449 -2.3910 -1.9518 H 0 0 -4.2913 0.3197 0.6181 H 0 0 -0.3371 1.3804 3.4607 H 0 0 -2.3985 2.3360 1.2694 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 206 > 5.37716 > -9.74913 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.5845 -3.9143 3.7119 N 0 0 1.0228 -3.3254 2.6298 C 0 0 2.6046 -3.2722 4.3510 C 0 0 1.3313 -2.1457 2.0580 N 0 0 3.0029 -2.0302 3.8323 C 0 0 2.3376 -1.5478 2.7136 C 0 0 3.9746 -1.1465 4.2358 N 0 0 3.9028 -0.1476 3.3830 C 0 0 2.9299 -0.3451 2.4375 N 0 0 3.2100 -3.8323 5.4606 N 0 0 -4.5461 2.6967 -4.0466 P 0 0 -4.4765 1.2049 -4.6567 O 0 0 -4.1430 -0.2200 -3.9759 P 0 0 -2.7234 -0.0038 -3.2417 O 0 0 -1.8914 -0.9360 -2.2211 P 0 0 1.4182 0.4817 -0.6366 C 0 0 2 0 0 0 2.4712 -0.1327 0.1351 O 0 0 0.9692 1.7177 0.1462 C 0 0 2 0 0 0 2.6162 0.5857 1.3710 C 0 0 1 0 0 0 1.3203 1.3514 1.5735 C 0 0 1 0 0 0 0.3372 -0.5613 -0.9040 C 0 0 -0.5853 -0.0566 -1.8582 O 0 0 -2.7768 -0.8920 -0.8682 O 0 0 -1.6035 -2.3174 -2.7338 O 0 0 -5.1981 -0.3158 -2.7545 O 0 0 -4.1844 -1.3845 -4.9219 O 0 0 -4.8369 3.6490 -5.3186 O 0 0 -5.5078 2.8719 -2.9075 O 0 0 -3.0102 3.0368 -3.6730 O 0 0 1.5009 2.4999 2.3823 O 0 0 -0.4046 2.0176 0.0038 O 0 0 0.2162 -3.8794 2.1615 H 0 0 4.5243 0.7376 3.4011 H 0 0 2.8937 -4.7291 5.8029 H 0 0 3.9663 -3.3549 5.9324 H 0 0 1.8438 0.8006 -1.5957 H 0 0 1.5403 2.5961 -0.1795 H 0 0 3.4742 1.2614 1.2633 H 0 0 0.5298 0.7420 2.0261 H 0 0 -0.1903 -0.8268 0.0183 H 0 0 0.7874 -1.4795 -1.2970 H 0 0 -3.0095 -0.0196 -0.4850 H 0 0 -5.2289 0.4108 -2.0963 H 0 0 -5.7543 3.7197 -5.6582 H 0 0 -2.3241 2.9552 -4.3691 H 0 0 2.1996 3.0465 1.9845 H 0 0 -0.6046 2.7603 0.5988 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 207 > 5.46229 > -9.664 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1716 -2.4763 2.5619 N 0 0 -1.2321 -1.1712 2.2097 C 0 0 0.0067 -3.1438 2.3992 C 0 0 -0.2630 -0.3930 1.6922 N 0 0 1.0863 -2.4176 1.8726 C 0 0 0.8786 -1.0833 1.5515 C 0 0 2.3817 -2.7848 1.5992 N 0 0 2.9518 -1.6977 1.1261 C 0 0 2.0827 -0.6384 1.0761 N 0 0 0.1186 -4.4774 2.7456 N 0 0 -3.2160 -2.2301 -2.0071 P 0 0 -2.8090 -1.5108 -3.3876 O 0 0 -2.0269 -0.1584 -3.7764 P 0 0 -2.6886 1.0194 -2.8952 O 0 0 -2.3983 1.5886 -1.4141 P 0 0 1.2548 2.4397 -0.4344 C 0 0 2 0 0 0 1.5373 1.0220 -0.4893 O 0 0 2.0872 3.0037 0.7149 C 0 0 2 0 0 0 2.4196 0.6849 0.5911 C 0 0 1 0 0 0 2.2864 1.8006 1.6142 C 0 0 1 0 0 0 -0.2539 2.6221 -0.3043 C 0 0 -0.8622 2.0845 -1.4736 O 0 0 -3.2429 2.9672 -1.3756 O 0 0 -2.7178 0.6401 -0.2971 O 0 0 -0.5582 -0.3653 -3.1318 O 0 0 -2.0066 0.1240 -5.2515 O 0 0 -1.8415 -2.3330 -1.1655 O 0 0 -4.3590 -1.5865 -1.2782 O 0 0 -3.4906 -3.7586 -2.4579 O 0 0 3.4483 1.9284 2.4148 O 0 0 1.4523 4.0705 1.3914 O 0 0 -2.1914 -0.6895 2.3628 H 0 0 3.9819 -1.6196 0.8057 H 0 0 -0.6810 -4.9637 3.1276 H 0 0 0.9930 -4.9702 2.6246 H 0 0 1.5860 2.8658 -1.3885 H 0 0 3.0495 3.3699 0.3371 H 0 0 3.4383 0.6367 0.1860 H 0 0 1.4305 1.6743 2.2856 H 0 0 -0.5229 3.6805 -0.2415 H 0 0 -0.6384 2.1020 0.5777 H 0 0 -3.0897 3.6350 -2.0773 H 0 0 -0.4826 -0.5652 -2.1744 H 0 0 -1.8725 -2.6816 -0.2495 H 0 0 -2.7901 -4.2396 -2.9480 H 0 0 4.2141 2.0436 1.8270 H 0 0 2.0006 4.2965 2.1619 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 208 > 5.46705 > -9.65924 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7689 -3.6896 3.2077 N 0 0 3.4619 -2.5272 3.1622 C 0 0 1.5152 -3.7258 2.6701 C 0 0 3.0871 -1.3426 2.6412 N 0 0 1.0279 -2.5385 2.1028 C 0 0 1.8509 -1.4215 2.1247 C 0 0 -0.1690 -2.2455 1.4949 N 0 0 -0.0759 -0.9787 1.1534 C 0 0 1.1310 -0.4355 1.5044 N 0 0 0.7683 -4.8886 2.6883 N 0 0 -3.2917 -2.2011 -1.9222 P 0 0 -3.1282 -1.0716 -3.0599 O 0 0 -1.8717 -0.1918 -3.5585 P 0 0 -2.1970 1.3137 -3.0806 O 0 0 -2.5194 1.9684 -1.6421 P 0 0 1.2071 2.5189 -0.4224 C 0 0 2 0 0 0 1.5568 1.1407 -0.1707 O 0 0 0.9763 3.1730 0.9408 C 0 0 2 0 0 0 1.5710 0.9204 1.2480 C 0 0 1 0 0 0 0.6868 1.9988 1.8521 C 0 0 1 0 0 0 0.0456 2.5549 -1.4128 C 0 0 -1.1202 1.9839 -0.8326 O 0 0 -2.8061 3.5212 -1.9953 O 0 0 -3.6484 1.3067 -0.9053 O 0 0 -0.6545 -0.6511 -2.5992 O 0 0 -1.5771 -0.3190 -5.0251 O 0 0 -2.3072 -3.3981 -2.3784 O 0 0 -3.0816 -1.7269 -0.5144 O 0 0 -4.7645 -2.8071 -2.2004 O 0 0 1.0355 2.2775 3.1969 O 0 0 -0.0803 4.1129 0.9375 O 0 0 4.4520 -2.5551 3.6038 H 0 0 -0.8459 -0.4077 0.6545 H 0 0 1.1540 -5.7250 3.1043 H 0 0 -0.1590 -4.9118 2.2855 H 0 0 2.0763 2.9835 -0.9032 H 0 0 1.8849 3.6979 1.2610 H 0 0 2.6082 1.0131 1.5915 H 0 0 -0.3792 1.7470 1.8310 H 0 0 0.3019 1.9768 -2.3061 H 0 0 -0.1604 3.5872 -1.7087 H 0 0 -2.1548 4.0234 -2.5291 H 0 0 -0.7694 -0.5910 -1.6278 H 0 0 -1.3462 -3.3133 -2.2016 H 0 0 -4.9739 -3.1509 -3.0948 H 0 0 1.9830 2.4934 3.2284 H 0 0 -0.2182 4.4005 1.8561 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 209 > 5.52489 > -9.6014 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2052 -3.3407 5.1258 N 0 0 0.9953 -2.7562 4.9581 C 0 0 3.2016 -3.0519 4.2393 C 0 0 0.6038 -1.8897 4.0042 N 0 0 2.8953 -2.1569 3.2028 C 0 0 1.6121 -1.6332 3.1564 C 0 0 3.6522 -1.6701 2.1646 N 0 0 2.8462 -0.8709 1.4979 C 0 0 1.5998 -0.8106 2.0605 N 0 0 4.4527 -3.6249 4.3673 N 0 0 -4.2269 -0.7541 -2.9102 P 0 0 -4.3223 0.8002 -3.3248 O 0 0 -3.5191 2.1111 -2.8389 P 0 0 -1.9582 1.7241 -2.9677 O 0 0 -0.6448 2.6495 -3.1240 P 0 0 0.2494 1.0711 -0.4464 C 0 0 2 0 0 0 0.9162 1.0768 0.8271 O 0 0 -0.1832 -0.3706 -0.6876 C 0 0 2 0 0 0 0.4523 -0.0453 1.5986 C 0 0 1 0 0 0 -0.4954 -0.8559 0.7140 C 0 0 1 0 0 0 1.1731 1.6780 -1.4931 C 0 0 0.5966 1.6692 -2.7903 O 0 0 -0.5356 2.8479 -4.7258 O 0 0 -0.6857 3.9351 -2.3490 O 0 0 -3.7567 3.1566 -4.0494 O 0 0 -3.9195 2.6268 -1.4873 O 0 0 -3.9394 -0.7535 -1.3216 O 0 0 -5.4032 -1.5864 -3.3310 O 0 0 -2.8233 -1.2354 -3.5524 O 0 0 -1.8443 -0.5446 1.0536 O 0 0 0.8893 -1.1316 -1.2277 O 0 0 0.2417 -3.0228 5.6913 H 0 0 3.1159 -0.3193 0.6077 H 0 0 4.6332 -4.2664 5.1273 H 0 0 5.1889 -3.4092 3.7089 H 0 0 -0.6442 1.6983 -0.3384 H 0 0 -1.0316 -0.4255 -1.3732 H 0 0 -0.0461 0.3541 2.4896 H 0 0 -0.3719 -1.9370 0.8334 H 0 0 2.1219 1.1320 -1.5385 H 0 0 1.4399 2.7050 -1.2181 H 0 0 -0.5219 2.0538 -5.3014 H 0 0 -3.5121 2.8878 -4.9603 H 0 0 -4.6879 -0.6146 -0.7032 H 0 0 -2.0101 -0.7239 -3.3571 H 0 0 -1.9643 0.4181 0.9945 H 0 0 0.5803 -2.0494 -1.3154 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 210 > 5.54641 > -9.57988 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8722 -2.6216 3.8599 N 0 0 -1.2858 -2.4285 2.5855 C 0 0 0.3666 -2.1779 4.2208 C 0 0 -0.6299 -1.8383 1.5688 N 0 0 1.1325 -1.5435 3.2304 C 0 0 0.5814 -1.4170 1.9651 C 0 0 2.3879 -0.9904 3.2632 N 0 0 2.5951 -0.5344 2.0452 C 0 0 1.5322 -0.7656 1.2163 N 0 0 0.8331 -2.3519 5.5101 N 0 0 -1.6244 -2.2613 -2.8847 P 0 0 -1.7841 -0.6952 -3.2314 O 0 0 -2.8306 0.4119 -2.7006 P 0 0 -2.4320 0.6345 -1.1548 O 0 0 -2.5101 1.9126 -0.1743 P 0 0 0.6618 1.6868 -0.9585 C 0 0 2 0 0 0 0.2679 0.4885 -0.2676 O 0 0 2.1833 1.7263 -0.8685 C 0 0 2 0 0 0 1.3792 -0.4222 -0.1867 C 0 0 1 0 0 0 2.5519 0.2559 -0.9002 C 0 0 1 0 0 0 -0.0536 2.8811 -0.3368 C 0 0 -1.4156 2.9520 -0.7550 O 0 0 -3.9207 2.6010 -0.5663 O 0 0 -2.3740 1.5869 1.2854 O 0 0 -2.3398 1.7651 -3.4364 O 0 0 -4.2747 0.0742 -2.9315 O 0 0 -0.3793 -2.7570 -3.7865 O 0 0 -1.4985 -2.5802 -1.4240 O 0 0 -2.9002 -2.9465 -3.6031 O 0 0 2.6077 -0.1974 -2.2540 O 0 0 2.5945 2.3010 0.3652 O 0 0 -2.2784 -2.7996 2.3539 H 0 0 3.4980 -0.0315 1.7300 H 0 0 0.2504 -2.8145 6.1942 H 0 0 1.7511 -2.0223 5.7754 H 0 0 0.3477 1.5571 -2.0003 H 0 0 2.6130 2.3113 -1.6878 H 0 0 1.0950 -1.3498 -0.6985 H 0 0 3.5270 0.0380 -0.4591 H 0 0 0.4180 3.8135 -0.6627 H 0 0 -0.0282 2.8457 0.7573 H 0 0 -4.0874 2.8413 -1.5026 H 0 0 -1.4053 2.0470 -3.3466 H 0 0 0.5328 -2.5722 -3.4767 H 0 0 -3.0424 -2.7936 -4.5614 H 0 0 1.7285 -0.0899 -2.6540 H 0 0 3.5656 2.2621 0.3951 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 211 > 5.60344 > -9.52285 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4303 -3.8206 1.3187 N 0 0 2.4832 -2.8521 0.3761 C 0 0 2.1908 -3.4611 2.6122 C 0 0 2.3221 -1.5244 0.5257 N 0 0 2.0168 -2.0933 2.8762 C 0 0 2.0867 -1.2080 1.8087 C 0 0 1.7776 -1.4212 4.0495 N 0 0 1.6993 -0.1546 3.7059 C 0 0 1.8599 0.0284 2.3539 N 0 0 2.1229 -4.4148 3.6103 N 0 0 -4.2361 1.8710 -2.9629 P 0 0 -3.9331 0.3879 -3.5242 O 0 0 -2.5773 -0.4877 -3.4734 P 0 0 -2.3228 -0.7446 -1.9017 O 0 0 -1.0653 -1.3648 -1.1052 P 0 0 1.1782 1.8391 -0.5192 C 0 0 2 0 0 0 2.1705 1.2162 0.3197 O 0 0 0.3120 2.6754 0.4129 C 0 0 2 0 0 0 1.7756 1.3273 1.6983 C 0 0 1 0 0 0 0.3660 1.9078 1.7152 C 0 0 1 0 0 0 0.4617 0.7593 -1.3338 C 0 0 -0.2881 -0.0943 -0.4832 O 0 0 -1.7527 -2.0315 0.1989 O 0 0 -0.2172 -2.3136 -1.9015 O 0 0 -3.0418 -1.9358 -4.0213 O 0 0 -1.4200 0.1129 -4.2165 O 0 0 -5.7101 2.2311 -3.5170 O 0 0 -4.0716 2.0309 -1.4795 O 0 0 -3.2660 2.8199 -3.8420 O 0 0 0.1597 2.7633 2.8285 O 0 0 -1.0106 2.8364 -0.0599 O 0 0 2.6801 -3.1921 -0.6348 H 0 0 1.5194 0.6693 4.3830 H 0 0 2.2465 -5.3908 3.3784 H 0 0 1.9403 -4.1470 4.5681 H 0 0 1.7070 2.4926 -1.2227 H 0 0 0.7499 3.6733 0.5368 H 0 0 2.5024 1.9756 2.2027 H 0 0 -0.4100 1.1353 1.7562 H 0 0 1.1950 0.1495 -1.8719 H 0 0 -0.2157 1.2215 -2.0571 H 0 0 -2.3168 -1.4721 0.7739 H 0 0 -3.7953 -2.3888 -3.5866 H 0 0 -6.4940 1.8695 -3.0515 H 0 0 -3.3161 2.7705 -4.8203 H 0 0 0.8391 3.4585 2.8093 H 0 0 -1.5174 3.2869 0.6371 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 212 > 5.60769 > -9.5186 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5919 -3.7267 1.2570 N 0 0 1.1482 -3.0439 0.2293 C 0 0 0.5394 -3.1340 2.4844 C 0 0 1.6785 -1.8063 0.2301 N 0 0 1.0702 -1.8392 2.5933 C 0 0 1.5997 -1.2554 1.4520 C 0 0 1.1849 -0.9895 3.6655 N 0 0 1.7782 0.0849 3.1896 C 0 0 2.0207 -0.0084 1.8445 N 0 0 -0.0121 -3.7951 3.5659 N 0 0 -3.9745 -2.9282 -3.3929 P 0 0 -3.4871 -1.4204 -3.0903 O 0 0 -2.7648 -0.7821 -1.7960 P 0 0 -2.7168 0.8036 -2.0969 O 0 0 -2.1725 2.0241 -1.1904 P 0 0 1.6864 2.3985 -0.5920 C 0 0 2 0 0 0 1.9790 1.0278 -0.2600 O 0 0 2.6513 3.2193 0.2469 C 0 0 2 0 0 0 2.6810 0.9731 0.9988 C 0 0 1 0 0 0 2.7242 2.4078 1.5243 C 0 0 1 0 0 0 0.2066 2.6585 -0.3123 C 0 0 -0.5691 1.8197 -1.1635 O 0 0 -2.3777 3.3143 -2.1434 O 0 0 -2.8286 2.1354 0.1556 O 0 0 -3.8825 -0.9128 -0.6349 O 0 0 -1.4377 -1.3945 -1.4543 O 0 0 -2.6178 -3.8039 -3.4403 O 0 0 -5.0238 -3.4552 -2.4583 O 0 0 -4.4363 -2.8730 -4.9414 O 0 0 3.9166 2.6718 2.2441 O 0 0 2.2020 4.5396 0.4741 O 0 0 1.1666 -3.5642 -0.7223 H 0 0 2.0494 0.9499 3.7789 H 0 0 -0.3807 -4.7287 3.4458 H 0 0 -0.0509 -3.3549 4.4752 H 0 0 1.8782 2.5311 -1.6627 H 0 0 3.6347 3.2683 -0.2366 H 0 0 3.6871 0.5802 0.8093 H 0 0 1.8809 2.6552 2.1786 H 0 0 -0.0536 3.7026 -0.5137 H 0 0 -0.0559 2.4138 0.7219 H 0 0 -1.9866 3.3056 -3.0429 H 0 0 -4.7733 -0.5330 -0.7914 H 0 0 -2.2008 -4.0770 -2.5954 H 0 0 -3.8010 -2.5452 -5.6128 H 0 0 4.6725 2.4697 1.6670 H 0 0 2.8223 4.9561 1.0966 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 213 > 5.61744 > -9.50885 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0568 -2.7754 4.7597 N 0 0 3.8108 -1.7168 4.3805 C 0 0 1.8076 -2.9137 4.2287 C 0 0 3.5025 -0.7290 3.5180 N 0 0 1.3881 -1.9329 3.3168 C 0 0 2.2678 -0.9017 3.0202 C 0 0 0.2153 -1.7839 2.6174 N 0 0 0.3791 -0.6892 1.9068 C 0 0 1.6061 -0.1172 2.1128 N 0 0 1.0011 -3.9806 4.5785 N 0 0 -5.2683 -1.4580 -3.7071 P 0 0 -3.9996 -0.5527 -3.2977 O 0 0 -2.7414 0.0009 -4.1412 P 0 0 -1.7998 0.7230 -3.0461 O 0 0 -1.2695 0.2213 -1.6056 P 0 0 1.9451 2.0371 -0.6598 C 0 0 2 0 0 0 2.2214 0.8149 0.0584 O 0 0 1.6627 3.1097 0.3920 C 0 0 2 0 0 0 2.1230 1.0726 1.4680 C 0 0 1 0 0 0 1.2562 2.3129 1.6147 C 0 0 1 0 0 0 0.8492 1.7596 -1.6858 C 0 0 -0.3750 1.4414 -1.0366 O 0 0 -2.5936 0.2749 -0.6782 O 0 0 -0.5822 -1.1137 -1.6198 O 0 0 -1.9178 -1.3359 -4.5271 O 0 0 -3.1037 0.8642 -5.3144 O 0 0 -4.6425 -2.7796 -4.3935 O 0 0 -6.2280 -1.7372 -2.5869 O 0 0 -5.9250 -0.6654 -4.9540 O 0 0 1.5351 3.0138 2.8151 O 0 0 0.6622 4.0276 -0.0026 O 0 0 4.7958 -1.6586 4.8311 H 0 0 -0.3533 -0.2684 1.2335 H 0 0 1.3373 -4.6662 5.2407 H 0 0 0.0806 -4.0847 4.1733 H 0 0 2.8590 2.2987 -1.2064 H 0 0 2.5768 3.6821 0.5918 H 0 0 3.1361 1.2506 1.8479 H 0 0 0.1822 2.0987 1.6000 H 0 0 1.1482 0.9240 -2.3285 H 0 0 0.6796 2.6351 -2.3205 H 0 0 -3.0963 1.1149 -0.6192 H 0 0 -1.6458 -1.9489 -3.8113 H 0 0 -4.2824 -3.4882 -3.8189 H 0 0 -5.3643 -0.4558 -5.7312 H 0 0 2.4874 3.2079 2.8432 H 0 0 0.4973 4.6208 0.7501 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 214 > 5.64257 > -9.48372 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.0090 -2.2075 5.0373 N 0 0 4.4690 -1.0672 4.4700 C 0 0 2.8245 -2.7248 4.6006 C 0 0 3.9108 -0.3283 3.4917 N 0 0 2.1596 -2.0277 3.5804 C 0 0 2.7512 -0.8727 3.0909 C 0 0 0.9730 -2.2733 2.9333 N 0 0 0.8439 -1.2892 2.0688 C 0 0 1.8969 -0.4161 2.1213 N 0 0 2.3135 -3.8865 5.1475 N 0 0 -5.0161 -0.7453 -4.7578 P 0 0 -3.8973 0.4077 -4.6352 O 0 0 -2.3145 0.3695 -4.3292 P 0 0 -2.1744 -0.4742 -2.9621 O 0 0 -2.5988 -0.1698 -1.4354 P 0 0 0.6671 1.7396 -0.2613 C 0 0 2 0 0 0 1.4819 0.5919 0.0346 O 0 0 0.2442 2.3033 1.0928 C 0 0 2 0 0 0 2.0891 0.7847 1.3248 C 0 0 1 0 0 0 1.4658 2.0336 1.9518 C 0 0 1 0 0 0 -0.4384 1.3465 -1.2349 C 0 0 -1.2532 0.3211 -0.6882 O 0 0 -3.5254 1.1527 -1.5296 O 0 0 -3.2723 -1.3276 -0.7550 O 0 0 -1.7230 -0.6364 -5.4478 O 0 0 -1.6563 1.7184 -4.3076 O 0 0 -4.7009 -1.5000 -6.1507 O 0 0 -5.1264 -1.6562 -3.5699 O 0 0 -6.3730 0.0721 -5.0832 O 0 0 2.3822 3.1216 1.8579 O 0 0 -0.8691 1.6015 1.6270 O 0 0 5.4143 -0.7016 4.8561 H 0 0 0.0128 -1.1656 1.3886 H 0 0 2.8246 -4.3609 5.8791 H 0 0 1.4365 -4.2688 4.8205 H 0 0 1.3226 2.4639 -0.7620 H 0 0 -0.0186 3.3631 1.0148 H 0 0 3.1676 0.8960 1.1627 H 0 0 1.2269 1.9035 3.0123 H 0 0 0.0098 0.9578 -2.1548 H 0 0 -1.0514 2.2195 -1.4752 H 0 0 -3.1848 1.9518 -1.9840 H 0 0 -2.0767 -1.5491 -5.5006 H 0 0 -4.0211 -2.2063 -6.1686 H 0 0 -6.3900 0.6729 -5.8583 H 0 0 2.6532 3.2182 0.9295 H 0 0 -1.0570 1.9743 2.5051 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 215 > 5.76851 > -9.35778 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5542 -3.8050 1.2132 N 0 0 0.7112 -2.9692 0.1605 C 0 0 0.9252 -3.3728 2.4526 C 0 0 1.1970 -1.7136 0.1481 N 0 0 1.4456 -2.0726 2.5482 C 0 0 1.5417 -1.3221 1.3854 C 0 0 1.9147 -1.3585 3.6222 N 0 0 2.2966 -0.2020 3.1241 C 0 0 2.0608 -0.1124 1.7771 N 0 0 0.7934 -4.1934 3.5569 N 0 0 -3.8318 -2.7878 -3.3505 P 0 0 -3.8081 -1.3037 -2.7190 O 0 0 -2.6238 -0.2121 -2.6191 P 0 0 -3.2435 0.9747 -1.7177 O 0 0 -2.5675 2.2791 -1.0460 P 0 0 0.8750 2.4641 -0.1538 C 0 0 2 0 0 0 1.3723 1.1142 -0.1066 O 0 0 1.9631 3.3037 0.4948 C 0 0 2 0 0 0 2.3911 1.0080 0.9090 C 0 0 1 0 0 0 2.4665 2.3789 1.5829 C 0 0 1 0 0 0 -0.4823 2.5073 0.5491 C 0 0 -1.3849 1.6499 -0.1422 O 0 0 -1.7860 2.9759 -2.2782 O 0 0 -3.5202 3.1767 -0.3121 O 0 0 -1.5452 -0.9145 -1.6412 O 0 0 -2.0679 0.2298 -3.9414 O 0 0 -5.2974 -3.3652 -2.9922 O 0 0 -3.4743 -2.8626 -4.8063 O 0 0 -2.8531 -3.6377 -2.3839 O 0 0 3.7908 2.7026 1.9727 O 0 0 1.4971 4.5270 1.0263 O 0 0 0.4025 -3.3649 -0.8011 H 0 0 2.7456 0.5979 3.6963 H 0 0 0.4190 -5.1258 3.4446 H 0 0 1.0735 -3.8736 4.4743 H 0 0 0.7460 2.7340 -1.2071 H 0 0 2.7665 3.5218 -0.2195 H 0 0 3.3340 0.7399 0.4170 H 0 0 1.8324 2.4563 2.4732 H 0 0 -0.8844 3.5248 0.5817 H 0 0 -0.4148 2.1286 1.5736 H 0 0 -2.3001 3.4950 -2.9326 H 0 0 -1.8386 -1.2285 -0.7595 H 0 0 -6.0612 -3.1000 -3.5476 H 0 0 -3.0316 -3.6467 -1.4195 H 0 0 4.3605 2.6567 1.1862 H 0 0 1.1153 5.0366 0.2912 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 216 > 5.77515 > -9.35114 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8866 -0.5257 4.7180 N 0 0 -0.9068 -0.1326 3.4227 C 0 0 0.2875 -0.9739 5.2487 C 0 0 0.1041 -0.1140 2.5333 N 0 0 1.4055 -0.9952 4.4008 C 0 0 1.2386 -0.5621 3.0924 C 0 0 2.7068 -1.3782 4.6218 N 0 0 3.3200 -1.1782 3.4755 C 0 0 2.4734 -0.6879 2.5153 N 0 0 0.3585 -1.3846 6.5663 N 0 0 -4.8232 -0.9599 -4.3779 P 0 0 -4.2567 -0.2278 -3.0592 O 0 0 -3.1431 0.9097 -2.8087 P 0 0 -1.7627 0.2672 -3.3402 O 0 0 -0.8554 -0.9555 -2.8057 P 0 0 1.7817 0.0625 -0.8698 C 0 0 2 0 0 0 1.8942 -0.8622 0.2368 O 0 0 2.7961 1.1761 -0.6101 C 0 0 2 0 0 0 2.8696 -0.3545 1.1613 C 0 0 1 0 0 0 2.9689 1.1362 0.8932 C 0 0 1 0 0 0 0.3300 0.5208 -0.9814 C 0 0 -0.5090 -0.5956 -1.2673 O 0 0 -1.9050 -2.1795 -2.6718 O 0 0 0.3321 -1.2660 -3.6708 O 0 0 -3.4704 2.0424 -3.9145 O 0 0 -3.0828 1.4247 -1.4000 O 0 0 -3.5526 -1.1191 -5.3628 O 0 0 -5.5621 -2.2391 -4.1104 O 0 0 -5.7220 0.1725 -5.1014 O 0 0 4.2202 1.6666 1.2916 O 0 0 2.3634 2.4459 -1.0567 O 0 0 -1.8656 0.2138 3.0531 H 0 0 4.3670 -1.3665 3.2836 H 0 0 -0.4698 -1.3541 7.1447 H 0 0 1.2294 -1.7185 6.9557 H 0 0 2.0602 -0.4928 -1.7712 H 0 0 3.7423 0.9479 -1.1162 H 0 0 3.8185 -0.8686 0.9598 H 0 0 2.1828 1.7147 1.3919 H 0 0 0.2065 1.2743 -1.7658 H 0 0 -0.0187 0.9495 -0.0375 H 0 0 -2.7134 -2.0555 -2.1303 H 0 0 -3.4444 1.8004 -4.8640 H 0 0 -2.9191 -1.8512 -5.2030 H 0 0 -5.3201 1.0393 -5.3212 H 0 0 4.9230 1.1509 0.8607 H 0 0 3.0162 3.1002 -0.7544 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 217 > 5.80786 > -9.31843 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4627 -0.2593 5.8460 N 0 0 0.7594 0.2527 4.8089 C 0 0 2.3795 -1.2374 5.5948 C 0 0 0.8281 -0.0709 3.5038 N 0 0 2.5317 -1.6446 4.2598 C 0 0 1.7413 -1.0319 3.2964 C 0 0 3.3553 -2.5827 3.6863 N 0 0 3.0739 -2.5435 2.4026 C 0 0 2.0976 -1.6233 2.1144 N 0 0 3.1186 -1.7957 6.6208 N 0 0 -3.0661 -0.6301 -5.8596 P 0 0 -2.9244 -0.1078 -4.3408 O 0 0 -4.0113 0.1555 -3.1785 P 0 0 -3.1623 0.7559 -1.9446 O 0 0 -2.1613 2.0169 -1.8314 P 0 0 -0.0628 0.0393 -0.0525 C 0 0 2 0 0 0 0.1898 -1.0517 0.8489 O 0 0 1.2214 0.8601 -0.0631 C 0 0 2 0 0 0 1.5912 -1.3653 0.7768 C 0 0 1 0 0 0 2.2940 -0.2062 0.0641 C 0 0 1 0 0 0 -1.3259 0.7693 0.3747 C 0 0 -1.5335 1.9750 -0.3434 O 0 0 -0.9348 1.6279 -2.8102 O 0 0 -2.7977 3.3329 -2.1801 O 0 0 -4.8522 1.4265 -3.7187 O 0 0 -4.8517 -1.0380 -2.8279 O 0 0 -4.1599 0.3419 -6.5438 O 0 0 -1.7708 -0.7289 -6.6120 O 0 0 -3.8527 -2.0359 -5.7191 O 0 0 2.7142 -0.6308 -1.2310 O 0 0 1.2693 1.7200 1.0681 O 0 0 0.0445 1.0268 5.0661 H 0 0 3.5404 -3.1511 1.6389 H 0 0 2.9772 -1.4774 7.5698 H 0 0 3.7953 -2.5229 6.4328 H 0 0 -0.2186 -0.4077 -1.0406 H 0 0 1.3055 1.4697 -0.9677 H 0 0 1.6832 -2.3039 0.2167 H 0 0 3.1861 0.1422 0.5948 H 0 0 -1.2748 1.0234 1.4399 H 0 0 -2.1987 0.1146 0.2796 H 0 0 -0.4893 0.7605 -2.7212 H 0 0 -4.3694 2.2435 -3.9671 H 0 0 -3.8773 1.2267 -6.8591 H 0 0 -4.7169 -2.0512 -5.2551 H 0 0 1.9356 -0.9517 -1.7168 H 0 0 2.1186 2.1927 1.0391 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 218 > 5.84763 > -9.27866 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8723 -3.8562 1.6686 N 0 0 2.7276 -3.1772 0.5061 C 0 0 2.9808 -3.1495 2.8308 C 0 0 2.6734 -1.8459 0.3097 N 0 0 2.9346 -1.7500 2.7348 C 0 0 2.7855 -1.1898 1.4756 C 0 0 3.0072 -0.7680 3.6908 N 0 0 2.8986 0.3651 3.0288 C 0 0 2.7679 0.1683 1.6818 N 0 0 3.1261 -3.7973 4.0432 N 0 0 -5.1696 -1.6878 -4.5913 P 0 0 -4.2271 -0.8875 -3.5564 O 0 0 -3.7412 -1.2485 -2.0609 P 0 0 -2.8745 0.0319 -1.6010 O 0 0 -2.1706 0.3927 -0.1944 P 0 0 0.7065 2.4813 0.2230 C 0 0 2 0 0 0 1.2101 1.1353 0.2657 O 0 0 1.6113 3.2874 1.1456 C 0 0 2 0 0 0 2.5998 1.1585 0.6342 C 0 0 1 0 0 0 2.9580 2.6132 0.9585 C 0 0 1 0 0 0 -0.7673 2.4685 0.6020 C 0 0 -1.5030 1.8434 -0.4466 O 0 0 -3.4206 0.7095 0.7820 O 0 0 -1.2349 -0.6649 0.3162 O 0 0 -5.0919 -1.1316 -1.1808 O 0 0 -3.0273 -2.5629 -1.9360 O 0 0 -5.3337 -0.6920 -5.8527 O 0 0 -4.6929 -3.0659 -4.9468 O 0 0 -6.6292 -1.6500 -3.8971 O 0 0 3.6322 3.1931 -0.1593 O 0 0 1.1879 3.1571 2.4961 O 0 0 2.6443 -3.7892 -0.3855 H 0 0 2.9096 1.3432 3.4878 H 0 0 3.1522 -4.8074 4.0702 H 0 0 3.2016 -3.2712 4.9033 H 0 0 0.8234 2.8164 -0.8152 H 0 0 1.6042 4.3491 0.8795 H 0 0 3.1811 0.8027 -0.2255 H 0 0 3.6266 2.7203 1.8161 H 0 0 -1.1489 3.4884 0.7084 H 0 0 -0.9388 1.9290 1.5397 H 0 0 -4.0822 1.3769 0.5017 H 0 0 -5.6078 -0.2982 -1.2136 H 0 0 -4.6089 -0.6383 -6.5113 H 0 0 -7.0148 -0.7825 -3.6508 H 0 0 3.0804 3.0718 -0.9503 H 0 0 1.8172 3.6529 3.0475 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 219 > 5.88855 > -9.23774 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4122 -1.7114 5.3191 N 0 0 -0.1324 -0.8600 4.4190 C 0 0 1.3764 -2.5797 4.8984 C 0 0 0.1450 -0.7309 3.1078 N 0 0 1.7388 -2.5259 3.5429 C 0 0 1.0969 -1.5990 2.7326 C 0 0 2.6569 -3.2485 2.8200 N 0 0 2.5787 -2.7714 1.5970 C 0 0 1.6478 -1.7690 1.4910 N 0 0 1.9642 -3.4670 5.7806 N 0 0 -2.7146 -1.4760 -3.5054 P 0 0 -3.3701 -0.1308 -4.0994 O 0 0 -3.0157 1.4379 -4.0064 P 0 0 -2.5499 1.6849 -2.4806 O 0 0 -1.9437 2.9983 -1.7606 P 0 0 -0.1365 0.6417 -0.2745 C 0 0 2 0 0 0 -0.0282 -0.7043 0.2166 O 0 0 1.1247 1.3505 0.2067 C 0 0 2 0 0 0 1.3677 -1.0442 0.2628 C 0 0 1 0 0 0 2.1696 0.2530 0.1192 C 0 0 1 0 0 0 -1.4567 1.2418 0.1800 C 0 0 -1.6144 2.5897 -0.2314 O 0 0 -0.4903 3.1723 -2.4486 O 0 0 -2.8079 4.2208 -1.8871 O 0 0 -1.6479 1.5767 -4.8570 O 0 0 -4.1174 2.3453 -4.4728 O 0 0 -2.8999 -1.3654 -1.9047 O 0 0 -3.2551 -2.7482 -4.0920 O 0 0 -1.1222 -1.2883 -3.7072 O 0 0 2.8009 0.2815 -1.1592 O 0 0 0.9794 1.7606 1.5601 O 0 0 -0.8939 -0.1928 4.8078 H 0 0 3.1676 -3.1059 0.7536 H 0 0 1.6785 -3.4714 6.7503 H 0 0 2.6791 -4.1095 5.4675 H 0 0 -0.1200 0.5782 -1.3678 H 0 0 1.3531 2.2316 -0.4002 H 0 0 1.5593 -1.7370 -0.5659 H 0 0 2.9591 0.3508 0.8714 H 0 0 -1.5353 1.2134 1.2726 H 0 0 -2.3006 0.6443 -0.1797 H 0 0 0.1368 2.4201 -2.4632 H 0 0 -0.8737 1.0255 -4.6182 H 0 0 -3.7633 -1.6106 -1.5092 H 0 0 -0.6755 -0.5266 -3.2825 H 0 0 2.1153 0.1931 -1.8427 H 0 0 1.8232 2.1563 1.8376 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 220 > 5.91274 > -9.21355 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4667 -3.5256 3.6168 N 0 0 1.3807 -3.4708 2.6196 C 0 0 -0.0356 -2.3567 4.1095 C 0 0 1.8973 -2.3870 2.0094 N 0 0 0.4395 -1.1657 3.5392 C 0 0 1.3778 -1.2608 2.5236 C 0 0 0.1458 0.1493 3.7984 N 0 0 0.8860 0.8395 2.9560 C 0 0 1.6475 0.0350 2.1541 N 0 0 -0.9711 -2.3609 5.1271 N 0 0 -2.8855 -1.0045 -5.3441 P 0 0 -3.7887 -0.4292 -4.1366 O 0 0 -3.3941 0.3277 -2.7667 P 0 0 -2.3064 -0.6360 -2.0673 O 0 0 -1.4234 -0.4898 -0.7251 P 0 0 1.8106 1.1061 -1.0242 C 0 0 2 0 0 0 1.9697 -0.0165 -0.1411 O 0 0 1.9819 2.3642 -0.1741 C 0 0 2 0 0 0 2.5666 0.4132 1.0948 C 0 0 1 0 0 0 2.9092 1.8957 0.9315 C 0 0 1 0 0 0 0.5015 0.9517 -1.7912 C 0 0 -0.6064 0.8929 -0.8999 O 0 0 -2.5170 -0.1316 0.4114 O 0 0 -0.5848 -1.6935 -0.4048 O 0 0 -2.5277 1.5970 -3.2671 O 0 0 -4.5664 0.6827 -1.8990 O 0 0 -2.2998 0.3071 -6.0832 O 0 0 -1.8438 -1.9989 -4.9211 O 0 0 -3.9753 -1.5740 -6.3928 O 0 0 4.2658 2.0183 0.5004 O 0 0 0.7514 2.8012 0.3803 O 0 0 1.7445 -4.4294 2.2656 H 0 0 0.8954 1.9182 2.8975 H 0 0 -1.2850 -3.2405 5.5140 H 0 0 -1.3397 -1.4934 5.4928 H 0 0 2.6407 1.0482 -1.7393 H 0 0 2.3929 3.1826 -0.7742 H 0 0 3.4760 -0.1797 1.2527 H 0 0 2.8218 2.4709 1.8564 H 0 0 0.5251 0.0392 -2.3971 H 0 0 0.3520 1.8018 -2.4638 H 0 0 -3.1109 0.6364 0.2720 H 0 0 -1.7566 1.4431 -3.8533 H 0 0 -1.6321 0.1928 -6.7925 H 0 0 -4.6871 -0.9778 -6.7091 H 0 0 4.3890 1.4676 -0.2911 H 0 0 0.9390 3.5808 0.9304 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 221 > 5.9868 > -9.13949 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8919 -3.6645 1.3704 N 0 0 0.1800 -2.5386 1.1319 C 0 0 2.2299 -3.5534 1.6085 C 0 0 0.6097 -1.2624 1.0868 N 0 0 2.7779 -2.2612 1.5918 C 0 0 1.9276 -1.1952 1.3307 C 0 0 4.0615 -1.8179 1.7971 N 0 0 3.9950 -0.5105 1.6701 C 0 0 2.7234 -0.0823 1.3873 N 0 0 3.0001 -4.6737 1.8583 N 0 0 -5.8855 -0.9380 -1.9175 P 0 0 -4.4020 -0.6141 -2.4615 O 0 0 -3.0910 -0.0596 -1.6996 P 0 0 -2.0143 0.1572 -2.8739 O 0 0 -0.4388 0.4794 -2.9557 P 0 0 0.8475 2.5302 -0.1129 C 0 0 2 0 0 0 1.8296 1.4676 -0.1316 O 0 0 0.7239 2.9898 1.3410 C 0 0 2 0 0 0 2.3462 1.3031 1.1964 C 0 0 1 0 0 0 1.2655 1.8165 2.1310 C 0 0 1 0 0 0 -0.4307 2.0101 -0.7626 C 0 0 -0.1909 1.8587 -2.1569 O 0 0 0.2509 -0.6713 -2.0544 O 0 0 0.0778 0.5129 -4.3672 O 0 0 -3.5182 1.4406 -1.2775 O 0 0 -2.6287 -0.9247 -0.5640 O 0 0 -5.6935 -2.1747 -0.8961 O 0 0 -6.6211 0.2374 -1.3428 O 0 0 -6.6160 -1.6171 -3.1901 O 0 0 1.7936 2.2224 3.3814 O 0 0 -0.6016 3.3058 1.7205 O 0 0 -0.8792 -2.6865 0.9520 H 0 0 4.8287 0.1712 1.7715 H 0 0 2.5665 -5.5869 1.8648 H 0 0 3.9915 -4.5893 2.0377 H 0 0 1.2569 3.3442 -0.7233 H 0 0 1.3374 3.8848 1.5023 H 0 0 3.2590 1.9073 1.2777 H 0 0 0.4729 1.0868 2.3244 H 0 0 -1.2426 2.7345 -0.6584 H 0 0 -0.7388 1.0620 -0.3171 H 0 0 -0.0540 -0.8127 -1.1340 H 0 0 -3.8514 2.0508 -1.9693 H 0 0 -5.3636 -1.9944 0.0099 H 0 0 -6.2003 -2.3986 -3.6126 H 0 0 2.4923 2.8789 3.2199 H 0 0 -0.5932 3.5034 2.6727 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 222 > 5.99348 > -9.13281 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9575 -3.6014 1.7871 N 0 0 1.4496 -2.9159 0.7303 C 0 0 0.8696 -2.9684 2.9916 C 0 0 1.8789 -1.6412 0.6811 N 0 0 1.3016 -1.6337 3.0491 C 0 0 1.7743 -1.0493 1.8816 C 0 0 1.3566 -0.7447 4.0940 N 0 0 1.8524 0.3579 3.5766 C 0 0 2.0999 0.2359 2.2306 N 0 0 0.3785 -3.6286 4.1022 N 0 0 -4.6029 -1.6081 -2.8120 P 0 0 -3.2318 -1.0344 -3.4397 O 0 0 -2.5725 0.4379 -3.3761 P 0 0 -2.2262 0.6675 -1.8172 O 0 0 -1.3114 -0.1685 -0.7838 P 0 0 2.1470 1.7407 -0.8673 C 0 0 2 0 0 0 2.8112 0.8517 0.0503 O 0 0 1.8910 3.0192 -0.0831 C 0 0 2 0 0 0 2.6220 1.3147 1.3992 C 0 0 1 0 0 0 1.6906 2.5219 1.3310 C 0 0 1 0 0 0 0.9245 1.0301 -1.4552 C 0 0 -0.0534 0.7883 -0.4553 O 0 0 -2.1681 -0.1126 0.5878 O 0 0 -0.9656 -1.5598 -1.2297 O 0 0 -1.1287 0.2301 -4.0721 O 0 0 -3.4082 1.5209 -3.9938 O 0 0 -4.7114 -3.1201 -3.3708 O 0 0 -4.7151 -1.4887 -1.3199 O 0 0 -5.7588 -0.8252 -3.6275 O 0 0 2.0467 3.5154 2.2801 O 0 0 0.7757 3.7448 -0.5596 O 0 0 1.5020 -3.4675 -0.2023 H 0 0 2.0450 1.2729 4.1202 H 0 0 0.0779 -4.5901 4.0190 H 0 0 0.3116 -3.1590 4.9951 H 0 0 2.8420 1.9418 -1.6910 H 0 0 2.7689 3.6746 -0.1403 H 0 0 3.6077 1.5660 1.8086 H 0 0 0.6433 2.2612 1.5180 H 0 0 1.2292 0.0681 -1.8807 H 0 0 0.4734 1.6390 -2.2444 H 0 0 -2.4424 0.7613 0.9385 H 0 0 -0.5376 -0.4750 -3.7322 H 0 0 -4.1857 -3.8240 -2.9345 H 0 0 -5.7564 -0.8639 -4.6075 H 0 0 2.9787 3.7534 2.1378 H 0 0 0.6472 4.5047 0.0337 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 223 > 6.04156 > -9.08473 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6249 -3.0476 5.0987 N 0 0 3.4611 -2.2190 4.4295 C 0 0 1.2995 -3.0440 4.7735 C 0 0 3.1730 -1.3498 3.4417 N 0 0 0.8938 -2.1698 3.7526 C 0 0 1.8629 -1.3798 3.1519 C 0 0 -0.3397 -1.9226 3.1993 N 0 0 -0.1268 -1.0005 2.2841 C 0 0 1.1925 -0.6431 2.2114 N 0 0 0.4073 -3.8699 5.4311 N 0 0 -2.8414 -2.2921 -4.6306 P 0 0 -3.6173 -0.9339 -5.0179 O 0 0 -3.3068 0.6298 -4.7769 P 0 0 -2.6010 0.6977 -3.3282 O 0 0 -1.9957 1.9340 -2.4869 P 0 0 0.8589 1.7494 -0.3069 C 0 0 2 0 0 0 1.0707 0.3743 0.0841 O 0 0 1.7274 2.5863 0.6265 C 0 0 2 0 0 0 1.7870 0.3470 1.3319 C 0 0 1 0 0 0 1.7386 1.7588 1.8939 C 0 0 1 0 0 0 -0.6375 2.0501 -0.2380 C 0 0 -1.3182 1.2398 -1.1934 O 0 0 -0.7340 2.4146 -3.3772 O 0 0 -2.9899 3.0166 -2.1792 O 0 0 -2.1040 0.9466 -5.8095 O 0 0 -4.5012 1.5257 -4.9334 O 0 0 -2.8497 -2.3342 -3.0149 O 0 0 -3.3861 -3.5336 -5.2755 O 0 0 -1.2919 -1.9942 -4.9821 O 0 0 2.8660 2.0489 2.7016 O 0 0 1.2218 3.8875 0.8457 O 0 0 4.5024 -2.2625 4.7302 H 0 0 -0.8879 -0.5623 1.6536 H 0 0 0.7399 -4.4843 6.1620 H 0 0 -0.5747 -3.8640 5.1905 H 0 0 1.1994 1.8490 -1.3433 H 0 0 2.7407 2.6803 0.2172 H 0 0 2.8116 0.0211 1.1161 H 0 0 0.8404 1.9464 2.4938 H 0 0 -0.8403 3.1066 -0.4399 H 0 0 -1.0491 1.8003 0.7444 H 0 0 -0.0534 1.7544 -3.6280 H 0 0 -1.2915 0.3992 -5.7837 H 0 0 -3.6555 -2.6507 -2.5535 H 0 0 -0.8385 -1.2512 -4.5303 H 0 0 3.6675 1.8888 2.1750 H 0 0 1.7768 4.3057 1.5260 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 224 > 6.05255 > -9.07374 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3486 -3.8180 2.8342 N 0 0 3.2416 -3.0936 2.1196 C 0 0 1.1475 -3.2517 3.1475 C 0 0 3.1226 -1.8378 1.6477 N 0 0 0.9224 -1.9406 2.7001 C 0 0 1.9295 -1.3181 1.9767 C 0 0 -0.1581 -1.1044 2.8414 N 0 0 0.1819 0.0015 2.2151 C 0 0 1.4382 -0.0755 1.6747 N 0 0 0.2018 -3.9511 3.8734 N 0 0 -3.9342 -2.6976 -3.4369 P 0 0 -3.3095 -1.2636 -3.0473 O 0 0 -3.9030 0.2308 -3.1801 P 0 0 -2.6936 1.1922 -2.7134 O 0 0 -1.9992 1.3896 -1.2691 P 0 0 1.3130 2.6066 -0.5493 C 0 0 2 0 0 0 1.3749 1.1849 -0.2999 O 0 0 2.2869 3.2454 0.4364 C 0 0 2 0 0 0 2.1166 0.9526 0.9103 C 0 0 1 0 0 0 2.2399 2.2959 1.6144 C 0 0 1 0 0 0 -0.1417 3.0542 -0.4170 C 0 0 -0.8861 2.5343 -1.5171 O 0 0 -3.1441 2.1373 -0.4053 O 0 0 -1.4874 0.1178 -0.6582 O 0 0 -3.9752 0.4734 -4.7767 O 0 0 -5.1980 0.4588 -2.4566 O 0 0 -2.7607 -3.7601 -3.1150 O 0 0 -5.2391 -3.0077 -2.7614 O 0 0 -4.0134 -2.6969 -5.0504 O 0 0 3.4146 2.3743 2.4029 O 0 0 1.9322 4.5639 0.8012 O 0 0 4.1780 -3.5939 1.8981 H 0 0 -0.4406 0.8804 2.1223 H 0 0 0.4004 -4.8953 4.1748 H 0 0 -0.6868 -3.5282 4.1053 H 0 0 1.6470 2.7718 -1.5800 H 0 0 3.2951 3.2739 0.0046 H 0 0 3.1012 0.5648 0.6238 H 0 0 1.3890 2.5273 2.2641 H 0 0 -0.2259 4.1435 -0.4687 H 0 0 -0.5859 2.7153 0.5239 H 0 0 -3.5442 2.9592 -0.7606 H 0 0 -3.1621 0.3500 -5.3111 H 0 0 -1.8818 -3.6379 -3.5325 H 0 0 -3.1983 -2.5155 -5.5647 H 0 0 4.1794 2.1904 1.8315 H 0 0 2.5464 4.8492 1.4992 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 225 > 6.09056 > -9.03573 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2685 -3.7158 3.6406 N 0 0 2.0106 -3.5081 2.5276 C 0 0 0.7246 -2.6375 4.2749 C 0 0 2.3074 -2.3444 1.9190 N 0 0 0.9749 -1.3738 3.7177 C 0 0 1.7487 -1.3104 2.5683 C 0 0 0.5941 -0.1155 4.1115 N 0 0 1.1312 0.6974 3.2266 C 0 0 1.8161 0.0236 2.2495 N 0 0 -0.0335 -2.7975 5.4196 N 0 0 -3.1101 -1.7210 -4.2255 P 0 0 -3.9758 -0.7595 -3.2637 O 0 0 -3.8100 0.7897 -2.8468 P 0 0 -2.3493 0.8803 -2.1669 O 0 0 -1.7860 0.2594 -0.7871 P 0 0 2.1121 0.5956 -1.1736 C 0 0 2 0 0 0 2.3689 -0.2254 -0.0195 O 0 0 2.4487 2.0194 -0.7543 C 0 0 2 0 0 0 2.5603 0.6052 1.1428 C 0 0 1 0 0 0 2.1543 2.0174 0.7302 C 0 0 1 0 0 0 0.6838 0.3263 -1.6486 C 0 0 -0.2598 0.7776 -0.6867 O 0 0 -2.5418 1.1267 0.3495 O 0 0 -1.9612 -1.2251 -0.6460 O 0 0 -3.6144 1.5577 -4.2558 O 0 0 -4.9237 1.3293 -1.9973 O 0 0 -3.5310 -1.3035 -5.7284 O 0 0 -1.6314 -1.7164 -3.9678 O 0 0 -3.8063 -3.1685 -4.0384 O 0 0 2.9128 3.0041 1.4110 O 0 0 1.6953 2.9928 -1.4493 O 0 0 2.4198 -4.3998 2.0652 H 0 0 1.0511 1.7752 3.2535 H 0 0 -0.1841 -3.7245 5.7939 H 0 0 -0.4338 -1.9970 5.8899 H 0 0 2.7956 0.2705 -1.9663 H 0 0 3.5116 2.2224 -0.9350 H 0 0 3.6179 0.5522 1.4291 H 0 0 1.0970 2.2351 0.9131 H 0 0 0.5420 -0.7497 -1.7974 H 0 0 0.4879 0.8397 -2.5953 H 0 0 -2.4703 2.1046 0.3221 H 0 0 -2.8803 1.2855 -4.8461 H 0 0 -3.1209 -0.5121 -6.1368 H 0 0 -4.7696 -3.2537 -4.2015 H 0 0 3.8554 2.8276 1.2512 H 0 0 1.9041 3.8576 -1.0566 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 226 > 6.14521 > -8.98108 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7755 -2.8727 2.6345 N 0 0 -0.9581 -1.5598 2.3632 C 0 0 0.4295 -3.4388 2.3404 C 0 0 -0.0934 -0.6844 1.8163 N 0 0 1.4074 -2.6055 1.7744 C 0 0 1.0807 -1.2750 1.5481 C 0 0 2.6965 -2.8624 1.3774 N 0 0 3.1460 -1.7146 0.9196 C 0 0 2.2056 -0.7181 1.0018 N 0 0 0.6644 -4.7768 2.5960 N 0 0 -1.5276 -1.6612 -2.3870 P 0 0 -3.0033 -1.3097 -1.8456 O 0 0 -3.6032 -0.0303 -1.0698 P 0 0 -3.3150 1.2210 -2.0440 O 0 0 -2.2579 2.4355 -1.9417 P 0 0 1.3743 2.2312 -0.7385 C 0 0 2 0 0 0 1.7145 0.8362 -0.6817 O 0 0 0.9845 2.5806 0.6939 C 0 0 2 0 0 0 2.4221 0.6439 0.5572 C 0 0 1 0 0 0 1.9743 1.7603 1.5127 C 0 0 1 0 0 0 0.3552 2.4958 -1.8380 C 0 0 -0.8284 1.7271 -1.6735 O 0 0 -2.1618 2.9573 -3.4701 O 0 0 -2.6302 3.4963 -0.9465 O 0 0 -5.2010 -0.2418 -1.2010 O 0 0 -3.1184 0.1444 0.3389 O 0 0 -1.2980 -0.6865 -3.6545 O 0 0 -0.4394 -1.6075 -1.3565 O 0 0 -1.7110 -3.1148 -3.0712 O 0 0 3.1009 2.5623 1.8630 O 0 0 -0.3386 2.1530 0.9800 O 0 0 -1.9326 -1.1608 2.6227 H 0 0 4.1358 -1.5462 0.5170 H 0 0 -0.0665 -5.3431 3.0047 H 0 0 1.5578 -5.1953 2.3749 H 0 0 2.2948 2.7710 -1.0002 H 0 0 1.0465 3.6587 0.8722 H 0 0 3.4930 0.7378 0.3340 H 0 0 1.5514 1.3877 2.4498 H 0 0 0.7789 2.2132 -2.8074 H 0 0 0.1135 3.5640 -1.8692 H 0 0 -1.9466 2.3140 -4.1785 H 0 0 -5.5900 -0.3613 -2.0934 H 0 0 -1.0165 0.2389 -3.4945 H 0 0 -2.3938 -3.2273 -3.7661 H 0 0 3.4713 2.9411 1.0479 H 0 0 -0.5164 2.3546 1.9145 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 227 > 6.15384 > -8.97245 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4410 -3.4252 4.7665 N 0 0 1.7696 -2.1263 4.9624 C 0 0 1.0910 -3.8306 3.5111 C 0 0 1.8094 -1.1230 4.0646 N 0 0 1.0951 -2.8567 2.5002 C 0 0 1.4590 -1.5641 2.8467 C 0 0 0.7953 -2.9304 1.1617 N 0 0 0.9713 -1.7090 0.7035 C 0 0 1.3793 -0.8443 1.6833 N 0 0 0.7501 -5.1468 3.2615 N 0 0 -2.1764 -2.0543 -2.7215 P 0 0 -2.9162 -0.9037 -3.5761 O 0 0 -3.2058 0.6467 -3.2360 P 0 0 -1.7469 1.2932 -3.0063 O 0 0 -1.2951 2.7960 -2.6308 P 0 0 1.1815 1.8976 -0.3241 C 0 0 2 0 0 0 2.0297 0.8494 0.1811 O 0 0 -0.0559 1.8969 0.5681 C 0 0 2 0 0 0 1.6792 0.5731 1.5484 C 0 0 1 0 0 0 0.5044 1.4782 1.9135 C 0 0 1 0 0 0 0.9543 1.6567 -1.8099 C 0 0 0.3088 2.7514 -2.4394 O 0 0 -1.4676 3.5916 -4.0297 O 0 0 -2.0540 3.4155 -1.4935 O 0 0 -3.6798 1.2617 -4.6536 O 0 0 -4.1707 0.8651 -2.1068 O 0 0 -0.6027 -1.7107 -2.8332 O 0 0 -2.6734 -2.1958 -1.3117 O 0 0 -2.3347 -3.3933 -3.6121 O 0 0 0.9827 2.6196 2.6211 O 0 0 -0.9945 0.9234 0.1276 O 0 0 2.0367 -1.8601 5.9794 H 0 0 0.8177 -1.4036 -0.3223 H 0 0 0.7614 -5.8182 4.0175 H 0 0 0.4931 -5.4448 2.3300 H 0 0 1.7236 2.8415 -0.1862 H 0 0 -0.5407 2.8768 0.5836 H 0 0 2.5662 0.7729 2.1607 H 0 0 -0.2339 0.9837 2.5534 H 0 0 0.4176 0.7209 -1.9908 H 0 0 1.9247 1.5291 -2.3037 H 0 0 -1.0068 3.2522 -4.8262 H 0 0 -3.0983 1.1501 -5.4356 H 0 0 -0.1974 -1.6184 -3.7213 H 0 0 -2.0266 -3.3834 -4.5433 H 0 0 1.6784 3.0431 2.0905 H 0 0 -1.7427 0.9363 0.7488 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 228 > 6.15795 > -8.96834 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0254 -0.6245 5.8918 N 0 0 -0.1164 0.2315 4.8526 C 0 0 0.7891 -1.7413 5.7199 C 0 0 0.4060 0.1461 3.6144 N 0 0 1.3822 -1.9234 4.4608 C 0 0 1.1513 -0.9624 3.4860 C 0 0 2.1941 -2.9203 3.9763 N 0 0 2.4558 -2.5729 2.7351 C 0 0 1.8453 -1.3947 2.3884 N 0 0 0.9650 -2.6454 6.7509 N 0 0 -2.9078 -1.5160 -5.9364 P 0 0 -2.7881 -0.6659 -4.5723 O 0 0 -3.5789 0.6327 -4.0333 P 0 0 -2.8826 0.9846 -2.6209 O 0 0 -1.3516 1.3095 -2.2245 P 0 0 0.9648 1.0497 0.0478 C 0 0 2 0 0 0 0.7027 -0.2001 0.7096 O 0 0 2.1987 1.6114 0.7438 C 0 0 2 0 0 0 1.9701 -0.7625 1.0871 C 0 0 1 0 0 0 3.0094 0.3618 1.0409 C 0 0 1 0 0 0 -0.2758 1.9287 0.1094 C 0 0 -1.3598 1.3452 -0.6086 O 0 0 -0.5822 -0.0694 -2.5762 O 0 0 -0.7853 2.5273 -2.8960 O 0 0 -3.0817 1.8188 -5.0129 O 0 0 -5.0696 0.4705 -3.9644 O 0 0 -2.7356 -0.4368 -7.1262 O 0 0 -1.9528 -2.6719 -6.0201 O 0 0 -4.4626 -1.9451 -6.0294 O 0 0 3.9295 0.1123 -0.0191 O 0 0 1.8372 2.2458 1.9639 O 0 0 -0.7334 1.1021 5.0453 H 0 0 3.0766 -3.1289 2.0457 H 0 0 0.5214 -2.4778 7.6434 H 0 0 1.5310 -3.4729 6.6199 H 0 0 1.2105 0.8068 -0.9919 H 0 0 2.7161 2.3410 0.1129 H 0 0 2.1986 -1.5573 0.3661 H 0 0 3.5933 0.4395 1.9637 H 0 0 -0.0752 2.9264 -0.2942 H 0 0 -0.6219 2.0407 1.1419 H 0 0 -0.9138 -0.9066 -2.1880 H 0 0 -2.1188 1.9797 -5.1101 H 0 0 -3.3316 0.3419 -7.1504 H 0 0 -5.1498 -1.2465 -5.9837 H 0 0 3.4299 0.0517 -0.8508 H 0 0 2.6578 2.5374 2.3962 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 229 > 6.18311 > -8.94318 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6245 -4.2560 3.4063 N 0 0 1.7127 -3.9791 2.0839 C 0 0 1.7872 -3.2384 4.3003 C 0 0 1.9454 -2.7954 1.4849 N 0 0 2.0370 -1.9604 3.7764 C 0 0 2.0947 -1.8224 2.3977 C 0 0 2.2562 -0.7524 4.3900 N 0 0 2.4499 0.1015 3.4070 C 0 0 2.3357 -0.4885 2.1767 N 0 0 1.7090 -3.4712 5.6604 N 0 0 -4.4432 -1.9185 -4.1319 P 0 0 -4.1529 -0.7431 -3.0638 O 0 0 -3.1696 0.5347 -3.1378 P 0 0 -3.3018 1.2281 -1.6872 O 0 0 -2.5721 2.5070 -1.0255 P 0 0 0.9807 0.8662 -0.7404 C 0 0 2 0 0 0 1.4301 -0.2664 0.0253 O 0 0 2.0519 1.9370 -0.5651 C 0 0 2 0 0 0 2.5240 0.1305 0.8764 C 0 0 1 0 0 0 2.5527 1.6552 0.8359 C 0 0 1 0 0 0 -0.4198 1.2410 -0.2603 C 0 0 -0.9893 2.2012 -1.1375 O 0 0 -2.8017 3.6805 -2.1149 O 0 0 -3.0530 2.8506 0.3550 O 0 0 -1.6946 -0.1262 -3.1222 O 0 0 -3.4278 1.4507 -4.2987 O 0 0 -5.2138 -1.1598 -5.3326 O 0 0 -3.2430 -2.7177 -4.5449 O 0 0 -5.6166 -2.7768 -3.4247 O 0 0 3.8574 2.1686 1.0385 O 0 0 1.5645 3.2557 -0.6992 O 0 0 1.5770 -4.8255 1.4192 H 0 0 2.6762 1.1502 3.5404 H 0 0 1.5264 -4.4066 5.9974 H 0 0 1.8302 -2.7157 6.3211 H 0 0 0.9250 0.5736 -1.7954 H 0 0 2.8554 1.7944 -1.2983 H 0 0 3.4470 -0.2993 0.4670 H 0 0 1.8892 2.1192 1.5740 H 0 0 -0.3986 1.6471 0.7568 H 0 0 -1.0558 0.3487 -0.2338 H 0 0 -2.5143 3.5307 -3.0407 H 0 0 -1.4638 -0.7547 -2.4054 H 0 0 -4.6915 -0.6263 -5.9687 H 0 0 -5.9172 -3.6082 -3.8496 H 0 0 4.4476 1.7727 0.3751 H 0 0 2.2901 3.8604 -0.4681 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 230 > 6.18483 > -8.94146 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6457 -3.1505 3.8401 N 0 0 -0.6667 -3.2269 2.4884 C 0 0 0.2152 -2.2736 4.4331 C 0 0 0.0689 -2.5384 1.5948 N 0 0 1.0279 -1.5037 3.5868 C 0 0 0.9007 -1.6893 2.2193 C 0 0 1.9754 -0.5476 3.8544 N 0 0 2.4104 -0.1545 2.6752 C 0 0 1.7946 -0.8154 1.6486 N 0 0 0.2718 -2.1574 5.8091 N 0 0 -2.3251 0.2267 -4.7135 P 0 0 -3.3634 -0.6105 -3.8106 O 0 0 -3.4215 -0.9695 -2.2403 P 0 0 -3.5381 0.4485 -1.4765 O 0 0 -2.4845 1.2078 -0.5155 P 0 0 1.0781 1.0808 -1.0791 C 0 0 2 0 0 0 0.7704 -0.0843 -0.2948 O 0 0 2.4555 1.5418 -0.6205 C 0 0 2 0 0 0 1.9867 -0.6566 0.2183 C 0 0 1 0 0 0 3.1367 0.2340 -0.2640 C 0 0 1 0 0 0 -0.0435 2.0954 -0.9122 C 0 0 -1.2306 1.5466 -1.4767 O 0 0 -3.1773 2.6477 -0.2681 O 0 0 -2.1494 0.4559 0.7407 O 0 0 -4.8995 -1.6034 -2.0681 O 0 0 -2.3116 -1.8570 -1.7564 O 0 0 -0.8609 -0.1710 -4.1597 O 0 0 -2.4960 0.0442 -6.1940 O 0 0 -2.5153 1.7543 -4.2209 O 0 0 3.7184 -0.3390 -1.4362 O 0 0 2.3491 2.3609 0.5363 O 0 0 -1.3711 -3.9383 2.0710 H 0 0 3.1650 0.6043 2.5265 H 0 0 -0.3310 -2.7295 6.3845 H 0 0 0.9099 -1.5062 6.2461 H 0 0 1.1181 0.7390 -2.1206 H 0 0 2.9645 2.1107 -1.4049 H 0 0 2.0823 -1.6694 -0.1924 H 0 0 3.9454 0.3422 0.4622 H 0 0 0.1859 3.0205 -1.4495 H 0 0 -0.2184 2.3359 0.1419 H 0 0 -3.4455 3.1838 -1.0444 H 0 0 -5.6752 -1.0836 -2.3681 H 0 0 -0.4540 -1.0126 -4.4566 H 0 0 -2.4067 1.9640 -3.2695 H 0 0 3.0129 -0.5019 -2.0847 H 0 0 3.2521 2.5919 0.8134 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 231 > 6.18552 > -8.94077 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0170 -3.3680 1.4346 N 0 0 -0.4054 -2.1037 1.2002 C 0 0 1.3363 -3.5753 1.7098 C 0 0 0.3106 -0.9637 1.1884 N 0 0 2.1696 -2.4462 1.7356 C 0 0 1.5984 -1.2090 1.4710 C 0 0 3.5137 -2.3149 1.9872 N 0 0 3.7550 -1.0259 1.8843 C 0 0 2.6270 -0.3125 1.5711 N 0 0 1.8171 -4.8478 1.9551 N 0 0 -4.1522 -1.8917 -1.1462 P 0 0 -4.4260 -0.9731 -2.4402 O 0 0 -3.4956 -0.0130 -3.3397 P 0 0 -2.4546 0.6640 -2.3064 O 0 0 -1.2853 1.7484 -2.5610 P 0 0 1.3582 2.6711 0.2042 C 0 0 2 0 0 0 2.0452 1.4135 0.0923 O 0 0 0.6986 2.6286 1.5790 C 0 0 2 0 0 0 2.5827 1.1252 1.3936 C 0 0 1 0 0 0 1.7259 1.8796 2.4183 C 0 0 1 0 0 0 0.4710 2.8900 -1.0127 C 0 0 -0.5218 1.8798 -1.1401 O 0 0 -0.2265 0.9505 -3.4879 O 0 0 -1.7664 3.0454 -3.1455 O 0 0 -2.5815 -1.0439 -4.1855 O 0 0 -4.2591 0.9643 -4.1860 O 0 0 -3.7621 -0.8514 0.0271 O 0 0 -5.2733 -2.8232 -0.7868 O 0 0 -2.7539 -2.6375 -1.4642 O 0 0 2.5454 2.8035 3.1304 O 0 0 -0.5143 1.8912 1.5485 O 0 0 -1.4645 -1.9968 0.9989 H 0 0 4.7192 -0.5564 2.0243 H 0 0 1.1837 -5.6350 1.9267 H 0 0 2.7960 -4.9990 2.1574 H 0 0 2.1315 3.4515 0.2035 H 0 0 0.4779 3.6368 1.9440 H 0 0 3.6196 1.4844 1.4022 H 0 0 1.2688 1.2183 3.1613 H 0 0 1.0895 2.8772 -1.9171 H 0 0 -0.0301 3.8610 -0.9453 H 0 0 0.1218 0.0893 -3.1734 H 0 0 -2.0537 -1.7192 -3.7101 H 0 0 -4.4801 -0.3785 0.4992 H 0 0 -1.9541 -2.0947 -1.6295 H 0 0 2.9317 3.4246 2.4898 H 0 0 -0.8640 1.8652 2.4555 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 232 > 6.19633 > -8.92996 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4891 -3.6206 2.4422 N 0 0 -0.4365 -3.1232 1.1847 C 0 0 0.2979 -3.0558 3.4024 C 0 0 0.3055 -2.1033 0.7132 N 0 0 1.1142 -1.9828 3.0117 C 0 0 1.0592 -1.5702 1.6883 C 0 0 2.0147 -1.2234 3.7161 N 0 0 2.5042 -0.3725 2.8399 C 0 0 1.9340 -0.5152 1.6017 N 0 0 0.2847 -3.5329 4.6996 N 0 0 -2.0448 -1.8698 -3.3733 P 0 0 -2.6027 -0.5508 -2.6340 O 0 0 -3.5395 -0.3707 -1.3334 P 0 0 -3.6867 1.2276 -1.1521 O 0 0 -2.5615 2.3792 -1.0119 P 0 0 0.9153 1.7790 -0.7536 C 0 0 2 0 0 0 1.0738 0.3951 -0.3892 O 0 0 2.2942 2.3930 -0.5785 C 0 0 2 0 0 0 2.2698 0.2348 0.4006 C 0 0 1 0 0 0 2.8236 1.6417 0.6249 C 0 0 1 0 0 0 -0.1817 2.3904 0.1196 C 0 0 -1.4035 1.6979 -0.1155 O 0 0 -1.9239 2.4542 -2.4965 O 0 0 -3.0832 3.6887 -0.4954 O 0 0 -5.0027 -0.8272 -1.8462 O 0 0 -3.0555 -1.0925 -0.1098 O 0 0 -1.2791 -1.3131 -4.6823 O 0 0 -1.2173 -2.7776 -2.5111 O 0 0 -3.3709 -2.5631 -3.9851 O 0 0 4.2407 1.6525 0.6629 O 0 0 2.2551 3.7889 -0.3650 O 0 0 -1.0800 -3.6123 0.4615 H 0 0 3.2681 0.3624 3.0538 H 0 0 -0.3176 -4.3080 4.9412 H 0 0 0.8708 -3.1145 5.4092 H 0 0 0.6048 1.8104 -1.8027 H 0 0 2.9155 2.1972 -1.4610 H 0 0 2.9677 -0.3964 -0.1630 H 0 0 2.4636 2.1024 1.5518 H 0 0 -0.3124 3.4567 -0.0900 H 0 0 0.0444 2.2723 1.1837 H 0 0 -1.5969 1.6285 -2.9130 H 0 0 -5.3834 -0.3935 -2.6393 H 0 0 -0.3713 -0.9550 -4.5839 H 0 0 -3.9540 -2.0348 -4.5706 H 0 0 4.5712 1.2581 -0.1620 H 0 0 3.1602 4.0780 -0.1578 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 233 > 6.2507 > -8.87559 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0073 -3.5425 3.0039 N 0 0 0.0471 -3.1333 1.7149 C 0 0 0.7342 -2.8550 3.9305 C 0 0 0.7230 -2.0988 1.1808 N 0 0 1.4788 -1.7560 3.4738 C 0 0 1.4195 -1.4431 2.1232 C 0 0 2.3099 -0.8865 4.1350 N 0 0 2.7543 -0.0670 3.2069 C 0 0 2.2195 -0.3379 1.9729 N 0 0 0.7325 -3.2383 5.2585 N 0 0 -3.1030 -0.7344 -4.8836 P 0 0 -2.4201 -1.1922 -3.4976 O 0 0 -2.9738 -1.2659 -1.9851 P 0 0 -3.3504 0.2554 -1.5997 O 0 0 -2.4296 1.5610 -1.3659 P 0 0 1.0630 1.5160 -0.6885 C 0 0 2 0 0 0 1.4396 0.2200 -0.1851 O 0 0 2.2708 2.4018 -0.4341 C 0 0 2 0 0 0 2.5421 0.3581 0.7347 C 0 0 1 0 0 0 2.7919 1.8591 0.8794 C 0 0 1 0 0 0 -0.2233 1.9552 0.0125 C 0 0 -1.2752 1.0639 -0.3497 O 0 0 -1.6608 1.7428 -2.7767 O 0 0 -3.1916 2.7743 -0.9160 O 0 0 -4.4158 -1.9819 -2.1295 O 0 0 -2.0463 -1.9392 -1.0160 O 0 0 -4.0523 -1.9687 -5.3130 O 0 0 -3.7933 0.5977 -4.8468 O 0 0 -1.8885 -0.8174 -5.9480 O 0 0 4.1681 2.1534 1.0513 O 0 0 1.9462 3.7742 -0.3565 O 0 0 -0.5459 -3.7182 1.0204 H 0 0 3.4592 0.7354 3.3760 H 0 0 0.1867 -4.0381 5.5481 H 0 0 1.2735 -2.7280 5.9432 H 0 0 0.8749 1.4118 -1.7618 H 0 0 3.0149 2.2696 -1.2291 H 0 0 3.4064 -0.1673 0.3106 H 0 0 2.2500 2.3024 1.7228 H 0 0 -0.4976 2.9790 -0.2596 H 0 0 -0.1247 1.8998 1.1008 H 0 0 -1.1625 0.9833 -3.1462 H 0 0 -5.0894 -1.5783 -2.7165 H 0 0 -4.9362 -2.0575 -4.8975 H 0 0 -1.3940 -1.6599 -6.0364 H 0 0 4.6577 1.7687 0.3047 H 0 0 2.7547 4.2514 -0.1030 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 234 > 6.27489 > -8.8514 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6147 -1.2857 6.2376 N 0 0 3.5372 -2.2394 5.2792 C 0 0 2.9362 -0.1161 6.0549 C 0 0 2.8603 -2.2107 4.1148 N 0 0 2.1958 0.0145 4.8699 C 0 0 2.2068 -1.0468 3.9767 C 0 0 1.4204 1.0414 4.3881 N 0 0 0.9717 0.6162 3.2261 C 0 0 1.4152 -0.6455 2.9337 N 0 0 2.9871 0.8886 7.0029 N 0 0 -4.2149 -1.1554 -4.9621 P 0 0 -3.6000 0.1997 -5.5782 O 0 0 -3.2535 1.6334 -4.9278 P 0 0 -2.1347 1.3408 -3.8027 O 0 0 -2.2638 1.0724 -2.2163 P 0 0 -0.1878 -0.8751 -0.1252 C 0 0 2 0 0 0 -0.2048 -1.1351 1.2923 O 0 0 1.1759 -1.3515 -0.6190 C 0 0 2 0 0 0 1.1355 -1.4156 1.7350 C 0 0 1 0 0 0 2.0649 -1.0839 0.5772 C 0 0 1 0 0 0 -0.4905 0.6063 -0.3461 C 0 0 -0.7401 0.8613 -1.7206 O 0 0 -2.6602 2.5260 -1.6270 O 0 0 -3.2140 -0.0265 -1.8388 O 0 0 -2.4152 2.3694 -6.0991 O 0 0 -4.4440 2.4095 -4.4450 O 0 0 -2.9721 -1.8939 -4.2418 O 0 0 -5.4248 -0.9676 -4.0941 O 0 0 -4.4796 -2.0746 -6.2660 O 0 0 3.2179 -1.9079 0.5710 O 0 0 1.6262 -0.6777 -1.7759 O 0 0 4.0963 -3.1475 5.4780 H 0 0 0.3297 1.1800 2.5639 H 0 0 3.5332 0.7554 7.8432 H 0 0 2.4850 1.7549 6.8646 H 0 0 -0.9765 -1.4732 -0.5958 H 0 0 1.1436 -2.4251 -0.8418 H 0 0 1.1746 -2.4765 2.0087 H 0 0 2.4039 -0.0417 0.5901 H 0 0 0.3470 1.2352 -0.0273 H 0 0 -1.3518 0.9132 0.2587 H 0 0 -2.0872 3.2935 -1.8376 H 0 0 -1.6233 1.9224 -6.4665 H 0 0 -2.6959 -1.5978 -3.3488 H 0 0 -3.7357 -2.2506 -6.8807 H 0 0 2.9296 -2.8363 0.5508 H 0 0 2.5387 -0.9673 -1.9469 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 235 > 6.45517 > -8.67112 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9986 -1.6982 5.8487 N 0 0 4.2060 -0.4556 5.3522 C 0 0 3.1910 -2.5534 5.1570 C 0 0 3.7138 0.0947 4.2252 N 0 0 2.6287 -2.0769 3.9630 C 0 0 2.9297 -0.7792 3.5752 C 0 0 1.7903 -2.6712 3.0511 N 0 0 1.5832 -1.7554 2.1292 C 0 0 2.2541 -0.5925 2.3985 N 0 0 2.9449 -3.8308 5.6239 N 0 0 -5.3123 -1.2573 -3.9848 P 0 0 -4.8368 0.2824 -3.9601 O 0 0 -3.6573 1.0754 -4.7224 P 0 0 -2.4346 1.1361 -3.6731 O 0 0 -1.6977 0.0161 -2.7780 P 0 0 1.3510 1.0707 -0.5174 C 0 0 2 0 0 0 2.3094 0.2804 0.2136 O 0 0 0.8558 2.1413 0.4537 C 0 0 2 0 0 0 2.2352 0.6243 1.6082 C 0 0 1 0 0 0 0.9691 1.4455 1.7937 C 0 0 1 0 0 0 0.2823 0.1337 -1.0760 C 0 0 -0.5359 0.8308 -2.0034 O 0 0 -2.7781 -0.3101 -1.6194 O 0 0 -1.2231 -1.1823 -3.5483 O 0 0 -3.1405 0.0373 -5.8498 O 0 0 -4.0648 2.4157 -5.2629 O 0 0 -5.9975 -1.4551 -5.4348 O 0 0 -4.2492 -2.2650 -3.6585 O 0 0 -6.5745 -1.2794 -2.9742 O 0 0 1.0914 2.3714 2.8597 O 0 0 -0.4633 2.5766 0.1952 O 0 0 4.8564 0.1806 5.9429 H 0 0 0.9591 -1.8803 1.2551 H 0 0 3.3673 -4.1375 6.4894 H 0 0 2.3432 -4.4601 5.1094 H 0 0 1.8691 1.5520 -1.3552 H 0 0 1.5151 3.0173 0.4175 H 0 0 3.1378 1.1962 1.8539 H 0 0 0.0851 0.8279 1.9900 H 0 0 -0.3403 -0.2800 -0.2755 H 0 0 0.7585 -0.7119 -1.5853 H 0 0 -3.1374 0.4308 -1.0865 H 0 0 -2.8319 -0.8510 -5.5712 H 0 0 -5.4209 -1.5805 -6.2181 H 0 0 -7.3196 -0.6621 -3.1339 H 0 0 1.8730 2.9257 2.6946 H 0 0 -0.7214 3.1729 0.9189 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 236 > 6.59334 > -8.53295 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7679 -2.6657 1.4976 N 0 0 4.8920 -1.3393 1.7395 C 0 0 3.5161 -3.1994 1.4005 C 0 0 3.9226 -0.4192 1.9049 N 0 0 2.4326 -2.3215 1.5586 C 0 0 2.7093 -0.9841 1.7980 C 0 0 1.0770 -2.5334 1.5289 N 0 0 0.5397 -1.3521 1.7511 C 0 0 1.4838 -0.3723 1.8990 N 0 0 3.3379 -4.5488 1.1606 N 0 0 -5.6500 -0.9645 -2.3742 P 0 0 -4.1252 -0.5279 -2.0830 O 0 0 -2.7300 -1.0914 -2.6651 P 0 0 -1.5956 -0.2690 -1.8663 O 0 0 -1.1703 1.2866 -1.9302 P 0 0 1.1500 2.8761 0.6998 C 0 0 2 0 0 0 1.9780 1.7899 1.1560 O 0 0 0.0067 2.9756 1.7013 C 0 0 2 0 0 0 1.2779 1.0396 2.1703 C 0 0 1 0 0 0 -0.1619 1.5456 2.1666 C 0 0 1 0 0 0 0.7679 2.6194 -0.7591 C 0 0 0.0470 1.4014 -0.8775 O 0 0 -0.4530 1.4210 -3.3732 O 0 0 -2.3015 2.2470 -1.7026 O 0 0 -2.6269 -2.5765 -2.0346 O 0 0 -2.6053 -1.0399 -4.1598 O 0 0 -5.9193 -0.5398 -3.9095 O 0 0 -5.9722 -2.3956 -2.0567 O 0 0 -6.5181 0.1106 -1.5343 O 0 0 -0.7474 1.4791 3.4562 O 0 0 -1.1776 3.4998 1.1358 O 0 0 5.9094 -0.9698 1.8083 H 0 0 -0.5235 -1.1673 1.8133 H 0 0 4.1448 -5.1491 1.0584 H 0 0 2.4089 -4.9425 1.0939 H 0 0 1.7517 3.7915 0.7337 H 0 0 0.2956 3.6213 2.5399 H 0 0 1.7648 1.2379 3.1337 H 0 0 -0.8196 1.0028 1.4817 H 0 0 1.6723 2.5156 -1.3678 H 0 0 0.1794 3.4529 -1.1567 H 0 0 0.2838 0.8128 -3.5948 H 0 0 -2.6957 -2.6837 -1.0621 H 0 0 -5.5793 -1.1155 -4.6272 H 0 0 -6.3668 1.0670 -1.6912 H 0 0 -0.1883 1.9826 4.0720 H 0 0 -1.8745 3.4414 1.8115 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 237 > 6.61138 > -8.51491 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.9429 -3.9244 0.5320 N 0 0 1.3883 -2.9644 -0.3112 C 0 0 0.6559 -3.5822 1.8209 C 0 0 1.5952 -1.6574 -0.0639 N 0 0 0.8421 -2.2386 2.1832 C 0 0 1.2942 -1.3595 1.2103 C 0 0 0.6632 -1.5839 3.3764 N 0 0 1.0034 -0.3349 3.1371 C 0 0 1.3593 -0.1352 1.8293 N 0 0 0.2058 -4.5306 2.7200 N 0 0 -3.4736 -1.1941 -0.6557 P 0 0 -3.1392 -1.6282 -2.1712 O 0 0 -2.1627 -1.0327 -3.3084 P 0 0 -2.4709 0.5516 -3.3030 O 0 0 -1.7404 1.8258 -2.6343 P 0 0 0.6021 2.4687 -0.2780 C 0 0 2 0 0 0 1.2379 1.1900 -0.1034 O 0 0 1.2182 3.3625 0.7862 C 0 0 2 0 0 0 1.8069 1.1075 1.2200 C 0 0 1 0 0 0 1.4078 2.3966 1.9376 C 0 0 1 0 0 0 -0.9112 2.2814 -0.1651 C 0 0 -1.3721 1.3499 -1.1370 O 0 0 -0.3141 1.8708 -3.3955 O 0 0 -2.5321 3.0982 -2.7294 O 0 0 -0.6890 -1.1533 -2.6551 O 0 0 -2.3000 -1.6833 -4.6540 O 0 0 -2.0840 -1.3731 0.1471 O 0 0 -4.1070 0.1599 -0.5195 O 0 0 -4.3833 -2.4128 -0.1078 O 0 0 2.4175 2.8394 2.8290 O 0 0 0.3937 4.4555 1.1346 O 0 0 1.6057 -3.2933 -1.3216 H 0 0 1.0056 0.4548 3.8758 H 0 0 0.0858 -5.4879 2.4184 H 0 0 -0.0007 -4.2781 3.6769 H 0 0 0.8510 2.8338 -1.2789 H 0 0 2.1845 3.7544 0.4456 H 0 0 2.8950 1.0181 1.1165 H 0 0 0.4788 2.3030 2.5106 H 0 0 -1.4433 3.2300 -0.2847 H 0 0 -1.1831 1.8623 0.8088 H 0 0 0.2456 1.0651 -3.3979 H 0 0 -0.2318 -2.0204 -2.6786 H 0 0 -2.0269 -1.0526 1.0723 H 0 0 -4.0346 -3.3275 -0.1655 H 0 0 3.2433 2.9446 2.3266 H 0 0 0.8025 4.8967 1.8988 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 238 > 6.74984 > -8.37645 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2241 -3.4889 5.2687 N 0 0 2.6080 -3.6321 3.9782 C 0 0 1.8400 -2.2542 5.7040 C 0 0 2.6715 -2.6982 3.0094 N 0 0 1.8717 -1.2078 4.7691 C 0 0 2.2840 -1.5014 3.4782 C 0 0 1.5656 0.1253 4.8838 N 0 0 1.7947 0.6342 3.6914 C 0 0 2.2105 -0.3124 2.7946 N 0 0 1.4430 -2.0561 7.0133 N 0 0 -4.4333 -1.0616 -5.0009 P 0 0 -4.6030 0.4271 -4.4063 O 0 0 -3.5884 1.6761 -4.2975 P 0 0 -2.3132 1.1056 -3.4896 O 0 0 -2.1541 0.6456 -1.9503 P 0 0 1.3974 -0.3787 -0.6048 C 0 0 2 0 0 0 1.8194 -1.0392 0.6032 O 0 0 2.1883 0.9251 -0.6647 C 0 0 2 0 0 0 2.5890 -0.1224 1.4063 C 0 0 1 0 0 0 2.3580 1.2587 0.8026 C 0 0 1 0 0 0 -0.1224 -0.2329 -0.5618 C 0 0 -0.6012 0.2171 -1.8202 O 0 0 -2.2406 2.0399 -1.1347 O 0 0 -3.1397 -0.3965 -1.5067 O 0 0 -3.0257 1.8579 -5.8021 O 0 0 -4.1909 2.9194 -3.7105 O 0 0 -4.4578 -0.8827 -6.6061 O 0 0 -3.2515 -1.8264 -4.4798 O 0 0 -5.8577 -1.7608 -4.6887 O 0 0 3.4566 2.1258 1.0210 O 0 0 1.5318 1.9579 -1.3699 O 0 0 2.9032 -4.6343 3.6867 H 0 0 1.6752 1.6784 3.4386 H 0 0 1.4361 -2.8353 7.6572 H 0 0 1.1596 -1.1398 7.3330 H 0 0 1.6671 -1.0099 -1.4596 H 0 0 3.1639 0.7565 -1.1373 H 0 0 3.6452 -0.4129 1.3370 H 0 0 1.4566 1.7533 1.1803 H 0 0 -0.4308 0.4609 0.2281 H 0 0 -0.5846 -1.2005 -0.3364 H 0 0 -1.6334 2.7698 -1.3810 H 0 0 -2.5794 1.1010 -6.2367 H 0 0 -3.6352 -0.6193 -7.0701 H 0 0 -6.6775 -1.3316 -5.0142 H 0 0 4.2579 1.6975 0.6748 H 0 0 2.0610 2.7668 -1.2629 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 239 > 6.75457 > -8.37172 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6487 -2.9367 1.8827 N 0 0 4.0876 -1.7671 1.3615 C 0 0 2.4610 -2.9493 2.5535 C 0 0 3.5012 -0.5557 1.4007 N 0 0 1.7696 -1.7322 2.6534 C 0 0 2.3341 -0.6122 2.0627 C 0 0 0.5824 -1.4086 3.2591 N 0 0 0.4272 -0.1194 3.0429 C 0 0 1.4434 0.4096 2.2931 N 0 0 1.9735 -4.1174 3.1089 N 0 0 -5.5087 -0.4902 -3.3325 P 0 0 -4.0695 -0.8921 -2.7249 O 0 0 -2.6612 -0.1032 -2.7228 P 0 0 -1.6187 -1.1502 -2.0804 O 0 0 -0.0087 -1.2231 -2.0338 P 0 0 0.9261 2.2219 -0.3674 C 0 0 2 0 0 0 2.0030 1.7475 0.4648 O 0 0 -0.2715 2.4742 0.5501 C 0 0 2 0 0 0 1.6094 1.7868 1.8511 C 0 0 1 0 0 0 0.3858 2.7026 1.8972 C 0 0 1 0 0 0 0.7327 1.2422 -1.5194 C 0 0 0.4546 -0.0582 -1.0178 O 0 0 0.2614 -2.5692 -1.1766 O 0 0 0.6622 -1.2135 -3.3772 O 0 0 -2.2499 -0.0644 -4.2858 O 0 0 -2.7096 1.2413 -2.0580 O 0 0 -5.9916 0.7791 -2.4575 O 0 0 -5.5317 -0.2692 -4.8169 O 0 0 -6.4790 -1.6806 -2.8264 O 0 0 0.8186 4.0597 2.0000 O 0 0 -1.1346 1.3498 0.6242 O 0 0 5.0394 -1.8141 0.8434 H 0 0 -0.4084 0.4614 3.4059 H 0 0 2.5044 -4.9729 3.0197 H 0 0 1.0924 -4.1241 3.6047 H 0 0 1.2659 3.1810 -0.7769 H 0 0 -0.8562 3.3291 0.1954 H 0 0 2.4463 2.1944 2.4301 H 0 0 -0.2769 2.5186 2.7450 H 0 0 1.6565 1.1742 -2.1037 H 0 0 -0.0747 1.5710 -2.1791 H 0 0 -0.1427 -2.6514 -0.2868 H 0 0 -2.2132 -0.9069 -4.7867 H 0 0 -5.6188 1.6634 -2.6603 H 0 0 -6.5230 -1.8787 -1.8667 H 0 0 1.4755 4.2278 1.3036 H 0 0 -1.8454 1.5672 1.2511 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 240 > 6.78948 > -8.33681 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5882 -3.8637 2.3841 N 0 0 2.6558 -3.3454 1.5505 C 0 0 4.1329 -3.0566 3.3396 C 0 0 2.1584 -2.0941 1.5164 N 0 0 3.6801 -1.7288 3.3892 C 0 0 2.7190 -1.3335 2.4690 C 0 0 4.0169 -0.6844 4.2160 N 0 0 3.2764 0.3243 3.8103 C 0 0 2.4756 -0.0164 2.7512 N 0 0 5.0878 -3.5392 4.2152 N 0 0 -5.6018 1.6281 -3.8888 P 0 0 -4.8643 0.2430 -4.2579 O 0 0 -3.6782 -0.6080 -3.5746 P 0 0 -2.3814 0.3480 -3.6678 O 0 0 -0.8726 0.1821 -3.1197 P 0 0 0.4011 0.9054 0.0558 C 0 0 2 0 0 0 1.6996 0.7731 0.6718 O 0 0 -0.5860 1.2163 1.1832 C 0 0 2 0 0 0 1.5476 0.8844 2.0958 C 0 0 1 0 0 0 0.0857 0.5991 2.3926 C 0 0 1 0 0 0 0.1146 -0.3594 -0.7494 C 0 0 -1.0420 -0.1805 -1.5539 O 0 0 -0.3787 -1.2063 -3.7869 O 0 0 0.0160 1.3573 -3.4095 O 0 0 -4.0375 -0.6060 -1.9988 O 0 0 -3.4775 -1.9755 -4.1609 O 0 0 -4.4385 2.5839 -3.3035 O 0 0 -6.3792 2.2264 -5.0254 O 0 0 -6.4936 1.2676 -2.5905 O 0 0 -0.3402 1.2061 3.5995 O 0 0 -1.8793 0.6867 0.9729 O 0 0 2.2565 -4.0316 0.8114 H 0 0 3.2776 1.3160 4.2422 H 0 0 5.3870 -4.5024 4.1477 H 0 0 5.4901 -2.9385 4.9221 H 0 0 0.4400 1.7607 -0.6286 H 0 0 -0.6838 2.3019 1.3075 H 0 0 1.8263 1.9069 2.3808 H 0 0 -0.1367 -0.4720 2.4582 H 0 0 -0.0570 -1.2150 -0.0882 H 0 0 0.9754 -0.6204 -1.3759 H 0 0 -0.9229 -2.0124 -3.6597 H 0 0 -4.0916 0.2511 -1.5255 H 0 0 -4.6382 3.5316 -3.1482 H 0 0 -6.0629 0.8704 -1.8049 H 0 0 -0.1570 2.1592 3.5434 H 0 0 -2.3965 0.8496 1.7801 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 241 > 6.87554 > -8.25075 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6474 -4.2482 3.4158 N 0 0 2.0515 -3.9521 2.1581 C 0 0 1.4513 -3.2261 4.2979 C 0 0 2.3005 -2.7447 1.6159 N 0 0 1.6856 -1.9235 3.8303 C 0 0 2.0916 -1.7682 2.5134 C 0 0 1.5965 -0.7034 4.4527 N 0 0 1.9475 0.1751 3.5373 C 0 0 2.2315 -0.4138 2.3341 N 0 0 1.0438 -3.4779 5.5945 N 0 0 -3.7083 -1.6941 -3.8828 P 0 0 -4.4800 -0.8404 -2.7527 O 0 0 -4.3827 0.7126 -2.3250 P 0 0 -2.8098 0.9754 -2.0871 O 0 0 -1.9882 2.3165 -1.7285 P 0 0 1.5341 0.7874 -0.8591 C 0 0 2 0 0 0 1.9225 -0.2898 0.0124 O 0 0 2.3843 1.9819 -0.4405 C 0 0 2 0 0 0 2.6879 0.2344 1.1166 C 0 0 1 0 0 0 2.5407 1.7517 1.0480 C 0 0 1 0 0 0 0.0223 0.9731 -0.7431 C 0 0 -0.4348 1.8692 -1.7451 O 0 0 -2.1268 3.2136 -3.0669 O 0 0 -2.4344 3.0084 -0.4729 O 0 0 -4.7030 1.5075 -3.6957 O 0 0 -5.2610 1.0927 -1.1685 O 0 0 -4.2350 -3.2085 -3.6853 O 0 0 -3.8460 -1.1672 -5.2815 O 0 0 -2.1840 -1.7596 -3.3468 O 0 0 3.6788 2.4194 1.5648 O 0 0 1.7883 3.2304 -0.7249 O 0 0 2.1928 -4.8027 1.5001 H 0 0 2.0109 1.2416 3.7027 H 0 0 0.8933 -4.4312 5.8957 H 0 0 0.9035 -2.7191 6.2477 H 0 0 1.7766 0.5071 -1.8908 H 0 0 3.3602 1.9477 -0.9404 H 0 0 3.7326 -0.0739 0.9834 H 0 0 1.6601 2.1254 1.5822 H 0 0 -0.2568 1.3480 0.2477 H 0 0 -0.4825 0.0092 -0.8748 H 0 0 -1.8551 2.8258 -3.9258 H 0 0 -4.1705 1.3084 -4.4950 H 0 0 -5.1088 -3.4587 -4.0540 H 0 0 -2.0138 -2.1053 -2.4448 H 0 0 4.4614 2.1070 1.0797 H 0 0 2.3512 3.9193 -0.3320 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 242 > 6.90361 > -8.22268 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5768 -2.1785 3.4407 N 0 0 -0.7682 -1.0490 2.7200 C 0 0 0.6687 -2.7335 3.4679 C 0 0 0.1242 -0.3555 1.9882 N 0 0 1.6751 -2.0835 2.7363 C 0 0 1.3344 -0.9315 2.0405 C 0 0 3.0062 -2.3771 2.5651 N 0 0 3.4675 -1.4239 1.7850 C 0 0 2.4928 -0.5245 1.4360 N 0 0 0.9154 -3.8852 4.1917 N 0 0 -3.4461 -2.1196 -3.2890 P 0 0 -3.6064 -0.6408 -3.9041 O 0 0 -2.7908 0.7382 -3.7297 P 0 0 -2.7623 1.0340 -2.1463 O 0 0 -1.8828 0.4831 -0.9132 P 0 0 1.3693 2.1236 -0.5645 C 0 0 2 0 0 0 1.6469 0.7272 -0.3674 O 0 0 1.5994 2.7681 0.7996 C 0 0 2 0 0 0 2.7118 0.6362 0.5928 C 0 0 1 0 0 0 2.7659 1.9651 1.3540 C 0 0 1 0 0 0 0.0002 2.2940 -1.2102 C 0 0 -1.0348 1.7588 -0.3979 O 0 0 -2.9827 0.2927 0.2579 O 0 0 -1.0690 -0.7460 -1.1958 O 0 0 -1.2683 0.3349 -4.0935 O 0 0 -3.3357 1.8707 -4.5522 O 0 0 -4.6268 -2.9787 -3.9813 O 0 0 -2.0810 -2.7266 -3.4318 O 0 0 -3.9541 -1.9697 -1.7622 O 0 0 3.9958 2.6260 1.0651 O 0 0 0.4735 2.6084 1.6494 O 0 0 -1.7765 -0.6501 2.7365 H 0 0 4.4898 -1.3334 1.4434 H 0 0 0.1642 -4.3215 4.7084 H 0 0 1.8400 -4.2937 4.2121 H 0 0 2.1265 2.4961 -1.2673 H 0 0 1.8054 3.8387 0.7006 H 0 0 3.6370 0.4557 0.0316 H 0 0 2.7187 1.8346 2.4400 H 0 0 -0.0096 1.7962 -2.1848 H 0 0 -0.2139 3.3551 -1.3710 H 0 0 -3.5424 1.0579 0.5092 H 0 0 -0.8450 -0.4059 -3.6093 H 0 0 -4.4946 -3.3192 -4.8917 H 0 0 -4.8475 -1.6017 -1.5938 H 0 0 4.0492 2.7661 0.1044 H 0 0 0.6974 3.0027 2.5096 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 243 > 6.90573 > -8.22056 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8177 -1.7087 5.4153 N 0 0 0.1014 -1.1584 4.4076 C 0 0 2.1300 -2.0095 5.1965 C 0 0 0.5047 -0.8474 3.1620 N 0 0 2.6500 -1.7214 3.9248 C 0 0 1.7982 -1.1566 2.9854 C 0 0 3.9056 -1.8987 3.3960 N 0 0 3.8213 -1.4535 2.1613 C 0 0 2.5630 -0.9960 1.8611 N 0 0 2.9019 -2.5747 6.1941 N 0 0 -3.9565 -0.2061 -5.0888 P 0 0 -2.3497 -0.1384 -5.0196 O 0 0 -1.2966 0.0185 -3.8087 P 0 0 -1.8257 1.2689 -2.9409 O 0 0 -2.8712 1.4320 -1.7252 P 0 0 0.1628 0.4225 -0.1909 C 0 0 2 0 0 0 0.8015 -0.7604 0.3113 O 0 0 0.9266 1.5959 0.4147 C 0 0 2 0 0 0 2.1812 -0.4505 0.5688 C 0 0 1 0 0 0 2.3480 1.0682 0.4690 C 0 0 1 0 0 0 -1.3254 0.3682 0.1163 C 0 0 -1.9689 1.5275 -0.3871 O 0 0 -3.3955 2.9523 -1.9060 O 0 0 -3.9713 0.4115 -1.6782 O 0 0 -1.5830 -1.2741 -2.8819 O 0 0 0.1301 0.1440 -4.2606 O 0 0 -4.3647 -1.5118 -4.2299 O 0 0 -4.6504 1.0548 -4.6602 O 0 0 -4.2811 -0.6395 -6.6114 O 0 0 3.0337 1.3914 -0.7387 O 0 0 0.4699 1.8635 1.7342 O 0 0 -0.9362 -0.9403 4.6356 H 0 0 4.6300 -1.4363 1.4433 H 0 0 2.4898 -2.7674 7.0968 H 0 0 3.8740 -2.8001 6.0301 H 0 0 0.3115 0.4302 -1.2771 H 0 0 0.8095 2.5037 -0.1855 H 0 0 2.7780 -0.9777 -0.1855 H 0 0 2.9322 1.4873 1.2944 H 0 0 -1.5062 0.3131 1.1951 H 0 0 -1.7717 -0.5390 -0.3045 H 0 0 -2.7367 3.6784 -1.9350 H 0 0 -2.4977 -1.4382 -2.5677 H 0 0 -3.9676 -2.3774 -4.4640 H 0 0 -3.8760 -1.4587 -6.9673 H 0 0 2.5336 1.0201 -1.4852 H 0 0 1.0152 2.5851 2.0912 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 244 > 6.9351 > -8.19119 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9021 -3.2657 5.1681 N 0 0 3.3116 -3.3211 3.8787 C 0 0 2.3421 -2.1097 5.6277 C 0 0 3.2467 -2.3647 2.9322 N 0 0 2.2280 -1.0478 4.7169 C 0 0 2.6863 -1.2478 3.4235 C 0 0 1.7330 0.2244 4.8598 N 0 0 1.8940 0.7897 3.6818 C 0 0 2.4442 -0.0665 2.7662 N 0 0 1.9132 -2.0020 6.9374 N 0 0 -5.9628 -0.4488 -4.8851 P 0 0 -4.5058 -0.1963 -4.2424 O 0 0 -3.5317 1.0888 -4.2852 P 0 0 -2.1948 0.6119 -3.5174 O 0 0 -1.9504 0.2088 -1.9731 P 0 0 1.7116 -0.2479 -0.6457 C 0 0 2 0 0 0 2.2512 -0.8266 0.5573 O 0 0 2.2178 1.1911 -0.6772 C 0 0 2 0 0 0 2.8011 0.2163 1.3873 C 0 0 1 0 0 0 2.2970 1.5290 0.7965 C 0 0 1 0 0 0 0.1937 -0.4164 -0.6170 C 0 0 -0.3580 -0.0483 -1.8724 O 0 0 -2.1668 1.6049 -1.1848 O 0 0 -2.8078 -0.9222 -1.4831 O 0 0 -3.0686 1.1632 -5.8322 O 0 0 -4.1400 2.3552 -3.7572 O 0 0 -6.9494 0.5508 -4.0870 O 0 0 -6.0267 -0.3275 -6.3797 O 0 0 -6.3750 -1.9067 -4.3205 O 0 0 3.1895 2.6013 1.0409 O 0 0 1.3719 2.0785 -1.3785 O 0 0 3.7496 -4.2634 3.5674 H 0 0 1.6293 1.8123 3.4517 H 0 0 2.0136 -2.7896 7.5631 H 0 0 1.4995 -1.1436 7.2751 H 0 0 2.1121 -0.7963 -1.5063 H 0 0 3.2128 1.2342 -1.1370 H 0 0 3.8956 0.1503 1.3373 H 0 0 1.3088 1.8202 1.1692 H 0 0 -0.2547 0.1811 0.1848 H 0 0 -0.0641 -1.4624 -0.4169 H 0 0 -1.6466 2.3889 -1.4618 H 0 0 -2.6615 0.3710 -6.2428 H 0 0 -6.9658 1.4994 -4.3358 H 0 0 -6.3615 -2.0590 -3.3517 H 0 0 4.0652 2.3541 0.6984 H 0 0 1.7218 2.9771 -1.2524 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 245 > 6.96816 > -8.15813 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7887 -2.9548 5.8460 N 0 0 0.2489 -3.3595 4.6721 C 0 0 1.6902 -1.9306 5.8338 C 0 0 0.4748 -2.8832 3.4325 N 0 0 1.9967 -1.3634 4.5872 C 0 0 1.3648 -1.8785 3.4660 C 0 0 2.8474 -0.3461 4.2334 N 0 0 2.7394 -0.2468 2.9248 C 0 0 1.8433 -1.1428 2.4095 N 0 0 2.2701 -1.4826 7.0057 N 0 0 -3.6648 0.2912 -5.4425 P 0 0 -2.3160 0.9310 -4.8324 O 0 0 -1.9600 2.4409 -4.3905 P 0 0 -2.6495 2.6275 -2.9430 O 0 0 -2.6008 1.7271 -1.6032 P 0 0 -0.1714 -0.3720 -0.3403 C 0 0 2 0 0 0 0.0657 -1.0801 0.8922 O 0 0 1.1311 -0.4662 -1.1306 C 0 0 2 0 0 0 1.4753 -1.3503 1.0220 C 0 0 1 0 0 0 2.1686 -0.4896 -0.0279 C 0 0 1 0 0 0 -0.6477 1.0384 0.0096 C 0 0 -1.0489 1.7477 -1.1525 O 0 0 -3.3340 2.6637 -0.5069 O 0 0 -3.2049 0.3607 -1.7496 O 0 0 -0.3798 2.3706 -4.0559 O 0 0 -2.3288 3.4909 -5.3979 O 0 0 -4.8109 0.5881 -4.3441 O 0 0 -4.0048 0.7431 -6.8327 O 0 0 -3.4208 -1.3013 -5.3045 O 0 0 3.3890 -1.0615 -0.4630 O 0 0 1.3339 0.6062 -2.0260 O 0 0 -0.4605 -4.1771 4.7409 H 0 0 3.2927 0.4561 2.3185 H 0 0 2.0236 -1.9185 7.8838 H 0 0 2.9399 -0.7255 6.9936 H 0 0 -0.9645 -0.8917 -0.8882 H 0 0 1.1594 -1.4000 -1.7061 H 0 0 1.6361 -2.4173 0.8193 H 0 0 2.3752 0.5317 0.3079 H 0 0 0.1464 1.6092 0.5027 H 0 0 -1.4771 0.9926 0.7252 H 0 0 -3.0055 3.5773 -0.3687 H 0 0 -0.0613 1.7077 -3.4066 H 0 0 -5.2136 1.4815 -4.3084 H 0 0 -3.1993 -1.6707 -4.4233 H 0 0 3.2077 -1.9614 -0.7835 H 0 0 2.2248 0.5072 -2.4032 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 246 > 6.99789 > -8.1284 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7904 -4.1799 2.4829 N 0 0 3.2208 -3.4240 1.4456 C 0 0 2.1696 -3.5625 3.5289 C 0 0 3.1244 -2.0914 1.2778 N 0 0 2.0182 -2.1690 3.4513 C 0 0 2.5026 -1.5230 2.3234 C 0 0 1.4645 -1.2653 4.3232 N 0 0 1.6139 -0.0937 3.7425 C 0 0 2.2113 -0.1946 2.5134 N 0 0 1.7198 -4.2898 4.6149 N 0 0 -5.3545 -1.7630 -2.8641 P 0 0 -4.0203 -0.8663 -2.7413 O 0 0 -3.0386 -0.2305 -3.8520 P 0 0 -1.8821 0.5040 -2.9999 O 0 0 -1.9397 1.7896 -2.0253 P 0 0 1.6595 1.5543 -0.4426 C 0 0 2 0 0 0 2.3186 0.4902 0.2663 O 0 0 1.8327 2.7946 0.4260 C 0 0 2 0 0 0 2.5746 0.8985 1.6256 C 0 0 1 0 0 0 1.8153 2.2080 1.8214 C 0 0 1 0 0 0 0.2187 1.1261 -0.7149 C 0 0 -0.4049 2.0522 -1.5916 O 0 0 -2.2512 3.0122 -3.0372 O 0 0 -2.9099 1.6700 -0.8857 O 0 0 -2.2808 -1.5159 -4.4739 O 0 0 -3.7165 0.6430 -4.8669 O 0 0 -4.9538 -2.9896 -3.8360 O 0 0 -5.9515 -2.1832 -1.5525 O 0 0 -6.3432 -0.8694 -3.7798 O 0 0 2.4586 3.0611 2.7527 O 0 0 0.8197 3.7618 0.2443 O 0 0 3.7085 -3.9662 0.6428 H 0 0 1.3076 0.8498 4.1727 H 0 0 1.8562 -5.2913 4.6377 H 0 0 1.2681 -3.8289 5.3932 H 0 0 2.1691 1.7036 -1.4016 H 0 0 2.7995 3.2704 0.2199 H 0 0 3.6569 1.0348 1.7426 H 0 0 0.7834 2.0594 2.1594 H 0 0 -0.3566 1.0522 0.2144 H 0 0 0.2076 0.1330 -1.1785 H 0 0 -1.6605 3.1492 -3.8081 H 0 0 -1.8097 -2.1265 -3.8680 H 0 0 -4.4596 -3.7494 -3.4612 H 0 0 -6.0315 -0.5678 -4.6596 H 0 0 3.3709 3.2096 2.4513 H 0 0 0.9569 4.4576 0.9097 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 247 > 7.14227 > -7.98402 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7266 -4.3198 2.6254 N 0 0 2.4417 -3.7229 1.6430 C 0 0 0.8883 -3.5544 3.3827 C 0 0 2.4536 -2.4266 1.2790 N 0 0 0.8254 -2.1850 3.0812 C 0 0 1.6143 -1.7111 2.0442 C 0 0 0.1049 -1.1606 3.6427 N 0 0 0.4529 -0.0852 2.9672 C 0 0 1.3524 -0.3650 1.9744 N 0 0 0.1418 -4.1170 4.4011 N 0 0 -2.2815 -1.8209 -2.7689 P 0 0 -2.1673 -0.3443 -3.4076 O 0 0 -3.1628 0.9232 -3.3352 P 0 0 -3.2024 1.3061 -1.7750 O 0 0 -2.2472 2.0100 -0.6892 P 0 0 1.4923 1.2398 -1.1424 C 0 0 2 0 0 0 1.7324 0.1038 -0.2870 O 0 0 1.8269 2.4715 -0.3101 C 0 0 2 0 0 0 1.9899 0.5602 1.0559 C 0 0 1 0 0 0 1.5356 2.0147 1.1028 C 0 0 1 0 0 0 0.0687 1.1367 -1.6962 C 0 0 -0.8797 1.1536 -0.6419 O 0 0 -1.8428 3.4200 -1.3694 O 0 0 -2.8880 2.1620 0.6617 O 0 0 -2.3084 2.1115 -4.0198 O 0 0 -4.5067 0.6838 -3.9593 O 0 0 -1.0010 -2.6182 -3.3469 O 0 0 -2.4111 -1.8565 -1.2740 O 0 0 -3.5237 -2.4888 -3.5591 O 0 0 2.2634 2.7671 2.0578 O 0 0 1.0756 3.6105 -0.6740 O 0 0 3.0917 -4.3787 1.0736 H 0 0 0.0810 0.9098 3.1680 H 0 0 0.2165 -5.1078 4.5870 H 0 0 -0.4790 -3.5476 4.9603 H 0 0 2.1869 1.1687 -1.9873 H 0 0 2.8895 2.7213 -0.4211 H 0 0 3.0688 0.4780 1.2412 H 0 0 0.4714 2.1358 1.3261 H 0 0 -0.0361 0.1780 -2.2097 H 0 0 -0.1228 1.9382 -2.4139 H 0 0 -2.4515 4.1828 -1.2728 H 0 0 -2.7491 2.9691 -4.1991 H 0 0 -0.1259 -2.4761 -2.9272 H 0 0 -3.5029 -2.5129 -4.5396 H 0 0 3.2109 2.6812 1.8574 H 0 0 1.2735 4.3099 -0.0279 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 248 > 7.2605 > -7.86579 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1104 -3.9274 2.1260 N 0 0 0.3823 -3.3470 0.9338 C 0 0 0.4889 -3.2846 3.2681 C 0 0 0.9948 -2.1730 0.6893 N 0 0 1.1400 -2.0498 3.1220 C 0 0 1.3456 -1.5706 1.8368 C 0 0 1.6511 -1.1754 4.0486 N 0 0 2.1651 -0.1900 3.3434 C 0 0 1.9791 -0.3626 1.9974 N 0 0 0.2394 -3.8401 4.5089 N 0 0 -2.9210 -2.3522 -2.6882 P 0 0 -3.3661 -0.9576 -3.3674 O 0 0 -4.1842 0.2941 -2.7596 P 0 0 -3.2087 0.9195 -1.6380 O 0 0 -1.7690 1.6434 -1.7279 P 0 0 1.1859 1.9601 -0.4335 C 0 0 2 0 0 0 1.4017 0.5855 -0.0681 O 0 0 2.4245 2.7013 0.0460 C 0 0 2 0 0 0 2.4424 0.5049 0.9268 C 0 0 1 0 0 0 2.7754 1.9456 1.3109 C 0 0 1 0 0 0 -0.1282 2.4326 0.1911 C 0 0 -1.2228 1.6138 -0.2084 O 0 0 -0.8471 0.5554 -2.4910 O 0 0 -1.7984 2.9970 -2.3770 O 0 0 -4.1522 1.3836 -3.9534 O 0 0 -5.5610 -0.0449 -2.2668 O 0 0 -2.2060 -3.1791 -3.8770 O 0 0 -2.0954 -2.2162 -1.4421 O 0 0 -4.3165 -3.1398 -2.4739 O 0 0 4.1433 2.1002 1.6493 O 0 0 2.1879 4.0729 0.2888 O 0 0 0.0637 -3.9039 0.0594 H 0 0 2.6783 0.6642 3.7626 H 0 0 -0.2330 -4.7316 4.5712 H 0 0 0.5225 -3.3627 5.3538 H 0 0 1.1106 2.0103 -1.5241 H 0 0 3.2315 2.6168 -0.6921 H 0 0 3.3037 -0.0046 0.4772 H 0 0 2.1806 2.3167 2.1526 H 0 0 -0.3475 3.4712 -0.0762 H 0 0 -0.0843 2.3685 1.2829 H 0 0 -0.7840 -0.3514 -2.1225 H 0 0 -3.2858 1.6504 -4.3279 H 0 0 -1.2783 -2.9644 -4.1122 H 0 0 -4.9052 -3.2780 -3.2461 H 0 0 4.6789 1.7877 0.9005 H 0 0 2.9929 4.4410 0.6912 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 249 > 7.34939 > -7.7769 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7911 -3.7532 -1.0144 N 0 0 1.1652 -2.6024 -1.6195 C 0 0 0.6210 -3.7553 0.3387 C 0 0 1.4051 -1.4001 -1.0645 N 0 0 0.8474 -2.5462 1.0147 C 0 0 1.2222 -1.4404 0.2649 C 0 0 0.7788 -2.2254 2.3474 N 0 0 1.1183 -0.9561 2.4108 C 0 0 1.3658 -0.4211 1.1722 N 0 0 0.2436 -4.9072 1.0028 N 0 0 -2.9092 -2.5320 -0.9456 P 0 0 -2.1532 -1.1123 -0.8361 O 0 0 -2.3481 0.1157 0.1919 P 0 0 -1.4485 1.3118 -0.4130 O 0 0 -1.3977 1.9568 -1.8930 P 0 0 1.6174 2.7323 -0.5002 C 0 0 2 0 0 0 1.4794 1.3056 -0.4284 O 0 0 1.1973 3.2626 0.8711 C 0 0 2 0 0 0 1.8249 0.9329 0.9132 C 0 0 1 0 0 0 1.1887 2.0268 1.7665 C 0 0 1 0 0 0 0.9372 3.2673 -1.7542 C 0 0 -0.4807 3.2746 -1.7184 O 0 0 -0.5031 0.9127 -2.7429 O 0 0 -2.7481 2.2413 -2.4858 O 0 0 -3.8642 0.6068 -0.0838 O 0 0 -2.0658 -0.2162 1.6278 O 0 0 -2.2550 -3.2513 -2.2353 O 0 0 -2.8587 -3.3581 0.3073 O 0 0 -4.4067 -2.1718 -1.4332 O 0 0 1.9358 2.2557 2.9517 O 0 0 -0.0954 3.8484 0.8632 O 0 0 1.2860 -2.6578 -2.6959 H 0 0 1.1969 -0.3802 3.3224 H 0 0 0.0882 -5.7578 0.4793 H 0 0 0.1156 -4.9061 2.0056 H 0 0 2.6963 2.9066 -0.6148 H 0 0 1.8960 4.0363 1.2080 H 0 0 2.9180 0.9089 1.0106 H 0 0 0.1661 1.7675 2.0638 H 0 0 1.2626 2.7056 -2.6360 H 0 0 1.2453 4.3075 -1.9045 H 0 0 -0.9210 0.0884 -3.0711 H 0 0 -4.1271 0.8430 -0.9987 H 0 0 -2.2610 -2.7805 -3.0956 H 0 0 -4.5254 -1.6466 -2.2529 H 0 0 2.8449 2.4878 2.6964 H 0 0 -0.2992 4.1196 1.7746 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 250 > 7.59055 > -7.53574 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2003 -3.4259 -1.7751 N 0 0 2.2406 -2.1160 -2.1121 C 0 0 1.9878 -3.7590 -0.4697 C 0 0 2.0908 -1.0386 -1.3191 N 0 0 1.8219 -2.7045 0.4418 C 0 0 1.8759 -1.4064 -0.0459 C 0 0 1.6136 -2.7028 1.7986 N 0 0 1.5501 -1.4320 2.1322 C 0 0 1.6614 -0.6026 1.0449 N 0 0 1.9436 -5.0829 -0.0748 N 0 0 -4.6054 -0.2487 0.0496 P 0 0 -3.4769 -1.0446 -0.7846 O 0 0 -1.8702 -1.1357 -0.6771 P 0 0 -1.3554 0.3879 -0.8145 O 0 0 -1.3780 1.3924 -2.0792 P 0 0 0.9406 2.7448 0.0291 C 0 0 2 0 0 0 1.3098 1.3770 -0.1914 O 0 0 0.1858 2.7495 1.3562 C 0 0 2 0 0 0 1.6737 0.8499 1.0926 C 0 0 1 0 0 0 0.6793 1.4903 2.0645 C 0 0 1 0 0 0 0.2723 3.3222 -1.2126 C 0 0 -1.0382 2.8493 -1.4749 O 0 0 -0.0887 0.9483 -2.9469 O 0 0 -2.6705 1.3489 -2.8449 O 0 0 -1.6062 -1.4886 0.8773 O 0 0 -1.2420 -2.0952 -1.6454 O 0 0 -4.0614 1.2711 0.1128 O 0 0 -6.0010 -0.4006 -0.4803 O 0 0 -4.4084 -0.7765 1.5652 O 0 0 1.3236 1.8189 3.2880 O 0 0 -1.2198 2.6577 1.1758 O 0 0 2.4145 -1.9080 -3.1623 H 0 0 1.4198 -1.0595 3.1389 H 0 0 2.0673 -5.8139 -0.7619 H 0 0 1.7854 -5.3274 0.8934 H 0 0 1.8884 3.2829 0.1709 H 0 0 0.3832 3.6734 1.9099 H 0 0 2.7108 1.1358 1.3110 H 0 0 -0.1543 0.8200 2.3021 H 0 0 0.8917 3.1468 -2.0981 H 0 0 0.1878 4.4074 -1.0917 H 0 0 0.7822 0.8674 -2.5028 H 0 0 -1.9869 -0.9050 1.5674 H 0 0 -4.1756 1.8483 -0.6720 H 0 0 -5.0711 -0.5256 2.2434 H 0 0 2.0479 2.4373 3.0914 H 0 0 -1.6281 2.6426 2.0583 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 251 > 7.66998 > -7.45631 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6371 -3.8413 2.6703 N 0 0 3.5318 -2.8853 2.3264 C 0 0 1.3117 -3.5186 2.6951 C 0 0 3.3043 -1.6016 1.9878 N 0 0 0.9679 -2.1995 2.3605 C 0 0 1.9915 -1.3247 2.0261 C 0 0 -0.2496 -1.5679 2.2887 N 0 0 0.0252 -0.3375 1.9120 C 0 0 1.3696 -0.1378 1.7384 N 0 0 0.3579 -4.4607 3.0325 N 0 0 -4.0457 -1.9596 -2.2715 P 0 0 -3.8208 -0.7438 -3.3050 O 0 0 -2.5665 -0.2908 -4.2118 P 0 0 -1.8000 0.8387 -3.3530 O 0 0 -1.3026 0.9012 -1.8203 P 0 0 1.2823 2.7318 -0.2113 C 0 0 2 0 0 0 1.6071 1.3332 -0.0662 O 0 0 1.8231 3.4096 1.0439 C 0 0 2 0 0 0 2.0153 1.0804 1.2898 C 0 0 1 0 0 0 1.6758 2.3277 2.0944 C 0 0 1 0 0 0 -0.2263 2.8617 -0.4186 C 0 0 -0.5820 2.3438 -1.6987 O 0 0 -2.6807 1.0781 -0.9917 O 0 0 -0.4632 -0.2695 -1.3995 O 0 0 -1.5615 -1.5568 -4.1631 O 0 0 -2.9376 0.1460 -5.5997 O 0 0 -4.1133 -3.2826 -3.1972 O 0 0 -3.0330 -2.0434 -1.1661 O 0 0 -5.5656 -1.7824 -1.7531 O 0 0 2.5714 2.5187 3.1766 O 0 0 1.1226 4.5874 1.3890 O 0 0 4.5709 -3.1963 2.3229 H 0 0 -0.7080 0.4401 1.7483 H 0 0 0.6440 -5.4032 3.2591 H 0 0 -0.6241 -4.2191 3.0437 H 0 0 1.8006 3.0994 -1.1042 H 0 0 2.8796 3.6713 0.9054 H 0 0 3.0968 0.9022 1.2790 H 0 0 0.6602 2.3209 2.5048 H 0 0 -0.5316 3.9118 -0.4133 H 0 0 -0.7887 2.3388 0.3597 H 0 0 -3.2847 1.8133 -1.2292 H 0 0 -1.2648 -1.8948 -3.2913 H 0 0 -4.7608 -3.3127 -3.9331 H 0 0 -6.2918 -1.7487 -2.4112 H 0 0 3.4763 2.5420 2.8221 H 0 0 1.4669 4.8922 2.2458 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 252 > 7.89935 > -7.22694 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.3565 -3.9287 1.0184 N 0 0 1.4137 -3.0443 -0.0043 C 0 0 1.6588 -3.4949 2.2757 C 0 0 1.7330 -1.7370 0.0309 N 0 0 2.0039 -2.1420 2.4206 C 0 0 2.0092 -1.3447 1.2854 C 0 0 2.3731 -1.4131 3.5224 N 0 0 2.6090 -0.2013 3.0669 C 0 0 2.3528 -0.0882 1.7247 N 0 0 1.6290 -4.3633 3.3510 N 0 0 -4.9571 -0.3912 -3.2284 P 0 0 -3.8985 -1.2634 -2.3780 O 0 0 -2.2967 -1.4056 -2.5173 P 0 0 -1.7033 -0.0221 -1.9389 O 0 0 -1.7223 0.6372 -0.4663 P 0 0 1.2446 2.4176 -0.4836 C 0 0 2 0 0 0 1.6207 1.0641 -0.1943 O 0 0 1.2147 3.0968 0.8767 C 0 0 2 0 0 0 2.5682 1.0884 0.8956 C 0 0 1 0 0 0 2.4075 2.4622 1.5736 C 0 0 1 0 0 0 -0.0101 2.4542 -1.3500 C 0 0 -1.2126 2.1569 -0.6584 O 0 0 -3.2995 0.8277 -0.1586 O 0 0 -1.0010 -0.1503 0.5876 O 0 0 -1.9128 -2.4950 -1.3862 O 0 0 -1.8228 -1.7559 -3.8979 O 0 0 -4.5267 1.1472 -2.9884 O 0 0 -5.0840 -0.7822 -4.6720 O 0 0 -6.3285 -0.5295 -2.3834 O 0 0 3.5803 3.2419 1.3465 O 0 0 0.0371 2.7645 1.5987 O 0 0 1.1681 -3.4435 -0.9824 H 0 0 2.9701 0.6195 3.6705 H 0 0 1.3760 -5.3309 3.2045 H 0 0 1.8575 -4.0407 4.2816 H 0 0 2.0650 2.8353 -1.0828 H 0 0 1.2775 4.1855 0.7842 H 0 0 3.5713 0.9663 0.4681 H 0 0 2.2659 2.4142 2.6553 H 0 0 0.0957 1.7707 -2.1988 H 0 0 -0.1308 3.4642 -1.7555 H 0 0 -3.8471 1.3342 -0.7956 H 0 0 -2.1902 -2.3353 -0.4591 H 0 0 -3.7734 1.5135 -3.4989 H 0 0 -6.3269 -0.2812 -1.4345 H 0 0 3.7219 3.3130 0.3875 H 0 0 0.0930 3.2000 2.4663 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 253 > 8.68462 > -6.44167 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.4827 -2.4602 4.7563 N 0 0 2.5109 -1.1120 4.8757 C 0 0 2.3497 -3.0036 3.5122 C 0 0 2.4181 -0.1788 3.9094 N 0 0 2.2473 -2.1130 2.4322 C 0 0 2.2785 -0.7533 2.7043 C 0 0 2.1267 -2.3315 1.0828 N 0 0 2.0940 -1.1314 0.5443 C 0 0 2.1318 -0.1372 1.4869 N 0 0 2.3206 -4.3742 3.3358 N 0 0 -5.6231 -1.4708 -3.9436 P 0 0 -4.3585 -0.5550 -3.5419 O 0 0 -2.8043 -0.9273 -3.3212 P 0 0 -2.1402 0.4339 -2.7645 O 0 0 -0.6466 0.7469 -2.2359 P 0 0 1.1321 2.8332 -0.1536 C 0 0 2 0 0 0 1.7965 1.5612 -0.1255 O 0 0 0.2973 2.8556 1.1196 C 0 0 2 0 0 0 2.1537 1.2973 1.2457 C 0 0 1 0 0 0 1.1898 2.1256 2.1114 C 0 0 1 0 0 0 0.4283 3.0463 -1.4901 C 0 0 -0.7373 2.2574 -1.6728 O 0 0 -0.5448 -0.1585 -0.9018 O 0 0 0.4308 0.4898 -3.2491 O 0 0 -2.8257 -1.8993 -2.0294 O 0 0 -2.1231 -1.5086 -4.5257 O 0 0 -6.8819 -0.4583 -3.9399 O 0 0 -5.4598 -2.2527 -5.2141 O 0 0 -5.8772 -2.3823 -2.6328 O 0 0 1.9347 3.0628 2.8847 O 0 0 -0.9102 2.1230 0.9701 O 0 0 2.6227 -0.7342 5.8864 H 0 0 2.0438 -0.9331 -0.5175 H 0 0 2.3977 -4.9837 4.1385 H 0 0 2.2228 -4.7735 2.4122 H 0 0 1.9265 3.5882 -0.0762 H 0 0 0.0465 3.8795 1.4140 H 0 0 3.1975 1.6062 1.3843 H 0 0 0.6085 1.5191 2.8124 H 0 0 1.1186 2.8571 -2.3188 H 0 0 0.1094 4.0914 -1.5614 H 0 0 -1.2262 -0.0535 -0.2043 H 0 0 -3.2571 -1.5854 -1.2065 H 0 0 -7.0279 0.1184 -4.7197 H 0 0 -6.0072 -1.9403 -1.7669 H 0 0 2.4371 3.6309 2.2763 H 0 0 -1.3817 2.1598 1.8199 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 42 > 254 > 9.53389 > -5.5924 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7292 -3.9779 3.4645 N 0 0 -4.1838 -2.7044 3.3905 C 0 0 -2.4571 -4.2448 3.0494 C 0 0 -3.5428 -1.6054 2.9485 N 0 0 -1.7014 -3.1639 2.5686 C 0 0 -2.2988 -1.9119 2.5492 C 0 0 -0.4149 -3.0921 2.0902 N 0 0 -0.2314 -1.8240 1.7900 C 0 0 -1.3463 -1.0693 2.0420 N 0 0 -1.9473 -5.5284 3.1080 N 0 0 3.4866 -0.8118 -4.7566 P 0 0 2.0971 -0.1370 -5.2255 O 0 0 0.9057 0.5243 -4.3583 P 0 0 1.5975 1.8287 -3.7041 O 0 0 0.9915 2.9441 -2.7040 P 0 0 0.1175 1.7931 0.9375 C 0 0 3 0 0 0 -0.8087 0.7343 0.6303 O 0 0 -0.3849 2.4093 2.2312 C 0 0 3 0 0 0 -1.4909 0.3614 1.8418 C 0 0 3 0 0 0 -0.8903 1.1897 2.9703 C 0 0 3 0 0 0 0.1661 2.7736 -0.2238 C 0 0 0.7532 2.1123 -1.3390 O 0 0 2.2758 3.8698 -2.3750 O 0 0 -0.2010 3.6806 -3.2401 O 0 0 -0.0733 1.1414 -5.4867 O 0 0 0.2443 -0.4082 -3.3867 O 0 0 3.0178 -2.1252 -3.9385 O 0 0 4.4279 0.0885 -4.0124 O 0 0 4.0851 -1.4310 -6.1249 O 0 0 -1.8702 1.5528 3.9273 O 0 0 0.6522 3.0462 2.9528 O 0 0 -5.2012 -2.5508 3.7340 H 0 0 0.6815 -1.4017 1.3925 H 0 0 -2.5218 -6.2794 3.4661 H 0 0 -1.0056 -5.7230 2.7954 H 0 0 1.1059 1.3346 1.0715 H 0 0 -1.1954 3.1299 2.0677 H 0 0 -2.5570 0.5714 1.6962 H 0 0 -0.0738 0.6788 3.4949 H 0 0 0.7706 3.6505 0.0267 H 0 0 -0.8414 3.0943 -0.5084 H 0 0 2.1494 4.6879 -1.8489 H 0 0 -0.9308 1.5278 -5.2084 H 0 0 2.6938 -2.0192 -3.0189 H 0 0 4.5321 -0.8324 -6.7605 H 0 0 -2.2243 0.7311 4.3082 H 0 0 0.9860 3.7766 2.4051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 1 > 0 > -15.3631 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.9087 2.5999 2.8044 N 0 0 4.0148 1.5893 2.9202 C 0 0 4.5027 3.7731 2.2384 C 0 0 2.7209 1.5627 2.5467 N 0 0 3.1678 3.8487 1.8121 C 0 0 2.3626 2.7345 1.9989 C 0 0 2.4599 4.8611 1.2103 N 0 0 1.2503 4.3741 1.0330 C 0 0 1.1372 3.0931 1.5047 N 0 0 5.3793 4.8322 2.0960 N 0 0 -3.9017 8.9543 4.2576 P 0 0 -4.7465 8.7344 2.8998 O 0 0 -4.6476 7.5800 1.7743 P 0 0 -5.1009 6.2477 2.5658 O 0 0 -5.2898 4.7281 2.0503 P 0 0 -2.1303 2.9053 0.6373 C 0 0 3 0 0 0 -1.2040 3.0778 1.7253 O 0 0 -1.7754 1.5670 0.0150 C 0 0 3 0 0 0 -0.0491 2.2566 1.4719 C 0 0 3 0 0 0 -0.2662 1.5743 0.1270 C 0 0 3 0 0 0 -3.5526 2.9745 1.1696 C 0 0 -3.7905 4.3028 1.6228 O 0 0 -5.5522 3.9129 3.4219 O 0 0 -6.3430 4.5533 0.9960 O 0 0 -5.9074 7.8961 0.8123 O 0 0 -3.3224 7.4940 1.0762 O 0 0 -2.4074 9.2757 3.7310 O 0 0 -3.9870 7.8441 5.2628 O 0 0 -4.4151 10.3908 4.7929 O 0 0 0.2429 0.2519 0.1273 O 0 0 -2.1830 1.4855 -1.3374 O 0 0 4.3933 0.6806 3.3755 H 0 0 0.4262 4.9018 0.5724 H 0 0 6.3347 4.7371 2.4129 H 0 0 5.0740 5.7013 1.6791 H 0 0 -1.9641 3.7294 -0.0689 H 0 0 -2.2033 0.7200 0.5650 H 0 0 0.0284 1.5365 2.2948 H 0 0 0.1905 2.1149 -0.7110 H 0 0 -3.6894 2.2955 2.0173 H 0 0 -4.2763 2.7298 0.3861 H 0 0 -5.7814 2.9606 3.3712 H 0 0 -6.0199 7.3710 -0.0085 H 0 0 -1.8402 8.5325 3.4342 H 0 0 -5.2762 10.4432 5.2597 H 0 0 1.1995 0.3079 0.2928 H 0 0 -3.1523 1.5573 -1.3572 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 2 > 0.11999 > -15.24311 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8393 3.1868 -2.3996 N 0 0 0.9386 2.4299 -1.7298 C 0 0 3.0360 2.6293 -2.7436 C 0 0 1.0465 1.1484 -1.3304 N 0 0 3.2499 1.2930 -2.3707 C 0 0 2.2368 0.6387 -1.6839 C 0 0 4.3226 0.4559 -2.5629 N 0 0 3.9717 -0.6833 -2.0061 C 0 0 2.7185 -0.6228 -1.4551 N 0 0 3.9874 3.3604 -3.4302 N 0 0 -4.1717 0.8169 -0.8684 P 0 0 -4.1349 1.4667 0.6069 O 0 0 -2.9687 1.6624 1.7040 P 0 0 -2.2747 0.2107 1.7940 O 0 0 -2.7045 -1.1461 2.5535 P 0 0 0.1198 -1.6067 0.5148 C 0 0 3 0 0 0 1.5071 -1.2390 0.4648 O 0 0 -0.0432 -2.7520 -0.4735 C 0 0 3 0 0 0 2.0569 -1.7211 -0.7749 C 0 0 3 0 0 0 0.9130 -2.3376 -1.5709 C 0 0 3 0 0 0 -0.2685 -1.9598 1.9441 C 0 0 -1.6558 -2.2553 2.0147 O 0 0 -2.2443 -0.8888 4.0827 O 0 0 -4.1452 -1.5364 2.3962 O 0 0 -1.8602 2.5491 0.9302 O 0 0 -3.4143 2.2285 3.0199 O 0 0 -2.8951 1.4580 -1.6256 O 0 0 -5.4688 1.0019 -1.6011 O 0 0 -3.7440 -0.7274 -0.6675 O 0 0 1.3449 -3.4645 -2.3135 O 0 0 -1.3657 -2.8522 -0.9658 O 0 0 0.0056 2.9242 -1.4825 H 0 0 4.5793 -1.5775 -1.9718 H 0 0 4.8730 2.9441 -3.6838 H 0 0 3.7950 4.3204 -3.6820 H 0 0 -0.4742 -0.7471 0.1815 H 0 0 0.2478 -3.7193 -0.0468 H 0 0 2.8242 -2.4646 -0.5264 H 0 0 0.4365 -1.6349 -2.2649 H 0 0 0.2892 -2.8369 2.2900 H 0 0 -0.0094 -1.1426 2.6266 H 0 0 -2.8126 -0.3364 4.6606 H 0 0 -2.0108 3.5134 0.8319 H 0 0 -2.0057 1.3485 -1.2271 H 0 0 -4.4169 -1.3691 -0.3553 H 0 0 2.0127 -3.1555 -2.9493 H 0 0 -1.9495 -3.0139 -0.2051 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 3 > 0.340769999999999 > -15.02233 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.4455 2.8386 -1.6253 N 0 0 -2.5496 1.4942 -1.5049 C 0 0 -1.2028 3.3945 -1.7162 C 0 0 -1.5669 0.5756 -1.4620 N 0 0 -0.1065 2.5194 -1.6802 C 0 0 -0.3638 1.1617 -1.5589 C 0 0 1.2464 2.7508 -1.7486 N 0 0 1.8005 1.5589 -1.6865 C 0 0 0.8669 0.5627 -1.5773 N 0 0 -1.0463 4.7626 -1.8348 N 0 0 -1.5028 3.1422 2.1981 P 0 0 -1.3972 1.5366 2.0541 O 0 0 -0.3391 0.5037 2.7047 P 0 0 -0.7864 -0.9309 2.1066 O 0 0 -0.3940 -2.4216 2.5970 P 0 0 -0.2424 -2.5717 -0.7873 C 0 0 3 0 0 0 0.5160 -1.4214 -0.3762 O 0 0 0.3259 -2.9706 -2.1416 C 0 0 3 0 0 0 1.1626 -0.8565 -1.5280 C 0 0 3 0 0 0 0.6762 -1.6298 -2.7459 C 0 0 3 0 0 0 -0.1045 -3.6775 0.2500 C 0 0 -0.8762 -3.4102 1.4145 O 0 0 1.2229 -2.4234 2.5586 O 0 0 -0.9675 -2.7641 3.9432 O 0 0 1.0367 0.8218 1.9185 O 0 0 -0.2393 0.5544 4.2011 O 0 0 -2.9399 3.4935 1.5478 O 0 0 -0.3496 3.9224 1.6401 O 0 0 -1.7627 3.3679 3.7783 O 0 0 1.7007 -1.7678 -3.7157 O 0 0 -0.6294 -3.6480 -2.9368 O 0 0 -3.5605 1.1080 -1.4326 H 0 0 2.8629 1.3592 -1.7208 H 0 0 -1.8620 5.3593 -1.8549 H 0 0 -0.1245 5.1727 -1.8991 H 0 0 -1.2935 -2.2679 -0.8655 H 0 0 1.2187 -3.6016 -2.0528 H 0 0 2.2447 -0.9650 -1.3859 H 0 0 -0.1944 -1.1792 -3.2360 H 0 0 0.9398 -3.8421 0.5319 H 0 0 -0.4848 -4.6201 -0.1569 H 0 0 1.6829 -2.1103 1.7510 H 0 0 1.5571 1.6126 2.1749 H 0 0 -3.0215 3.5477 0.5723 H 0 0 -1.0030 3.3094 4.3959 H 0 0 1.9468 -0.8736 -4.0080 H 0 0 -0.8682 -4.4692 -2.4747 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 4 > 0.43493 > -14.92817 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7996 3.1974 -0.5607 N 0 0 5.8834 1.9985 0.0631 C 0 0 4.6137 3.5586 -1.1300 C 0 0 4.9284 1.0609 0.2173 N 0 0 3.5509 2.6489 -1.0250 C 0 0 3.7798 1.4562 -0.3537 C 0 0 2.2556 2.7088 -1.4793 N 0 0 1.7057 1.5788 -1.0905 C 0 0 2.5867 0.7873 -0.4007 N 0 0 4.4774 4.7717 -1.7779 N 0 0 -5.4396 2.2116 1.8564 P 0 0 -4.7338 0.7870 2.1383 O 0 0 -4.2641 -0.4030 1.1546 P 0 0 -3.6774 -1.5085 2.1758 O 0 0 -3.0785 -2.9867 1.9160 P 0 0 0.1536 -1.3734 0.4463 C 0 0 3 0 0 0 1.0876 -0.4060 0.9456 O 0 0 0.9975 -2.4454 -0.2249 C 0 0 3 0 0 0 2.3016 -0.5124 0.1785 C 0 0 3 0 0 0 2.0911 -1.6108 -0.8584 C 0 0 3 0 0 0 -0.7112 -1.8837 1.5873 C 0 0 -1.7239 -2.7329 1.0699 O 0 0 -2.5562 -3.4378 3.3788 O 0 0 -4.0467 -3.9416 1.2808 O 0 0 -5.6546 -1.0614 0.6586 O 0 0 -3.3255 0.0017 0.0567 O 0 0 -4.4483 2.9250 0.7983 O 0 0 -5.7301 3.0101 3.0931 O 0 0 -6.7350 1.8297 0.9691 O 0 0 3.2800 -2.3611 -1.0398 O 0 0 0.2725 -3.1606 -1.2066 O 0 0 6.8492 1.7639 0.4973 H 0 0 0.6825 1.2836 -1.2791 H 0 0 3.5972 5.0360 -2.1993 H 0 0 5.2667 5.4010 -1.8317 H 0 0 -0.4895 -0.8836 -0.2968 H 0 0 1.4197 -3.1593 0.4925 H 0 0 3.1103 -0.7566 0.8766 H 0 0 1.7847 -1.2228 -1.8371 H 0 0 -1.1575 -1.0368 2.1198 H 0 0 -0.1121 -2.4401 2.3163 H 0 0 -2.2740 -4.3673 3.5145 H 0 0 -6.1728 -0.6056 -0.0384 H 0 0 -4.6076 3.8622 0.5568 H 0 0 -7.3951 2.5269 0.7684 H 0 0 3.0647 -3.1119 -1.6191 H 0 0 -0.4727 -3.5965 -0.7591 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 5 > 0.501749999999999 > -14.86135 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 6.1539 -0.4345 N 0 0 3.2891 5.3231 -1.3757 C 0 0 2.0374 5.6216 0.5777 C 0 0 3.1666 3.9852 -1.4720 N 0 0 1.8489 4.2312 0.5694 C 0 0 2.4298 3.5038 -0.4587 C 0 0 1.1645 3.3990 1.4218 N 0 0 1.3227 2.1914 0.9225 C 0 0 2.0838 2.2002 -0.2154 N 0 0 1.4982 6.4293 1.5613 N 0 0 -5.2565 -3.8457 1.0598 P 0 0 -3.6601 -3.8622 1.2998 O 0 0 -2.6090 -2.7031 1.6950 P 0 0 -1.1837 -3.4619 1.6472 O 0 0 -0.4044 -4.2092 0.4453 P 0 0 1.6612 -1.1242 -0.8625 C 0 0 3 0 0 0 2.4688 -0.1236 -0.2224 O 0 0 0.6747 -0.3654 -1.7453 C 0 0 3 0 0 0 2.4617 1.0620 -1.0380 C 0 0 3 0 0 0 1.5074 0.8139 -2.2069 C 0 0 3 0 0 0 1.0578 -2.0347 0.1953 C 0 0 0.2432 -3.0136 -0.4313 O 0 0 0.8602 -4.8894 1.1907 O 0 0 -1.2495 -5.1740 -0.3346 O 0 0 -2.5751 -1.7525 0.3884 O 0 0 -2.8913 -1.9930 2.9860 O 0 0 -5.8350 -3.1477 2.3975 O 0 0 -5.8453 -5.1874 0.7371 O 0 0 -5.4620 -2.7167 -0.0779 O 0 0 2.2819 0.4421 -3.3442 O 0 0 -0.4307 0.1250 -0.9988 O 0 0 3.8720 5.8009 -2.1556 H 0 0 0.9081 1.2860 1.3442 H 0 0 0.9460 6.0319 2.3093 H 0 0 1.6570 7.4271 1.5317 H 0 0 2.3282 -1.7124 -1.5066 H 0 0 0.2985 -0.9834 -2.5668 H 0 0 3.4922 1.2340 -1.3704 H 0 0 0.9159 1.6965 -2.4722 H 0 0 0.4657 -1.4641 0.9188 H 0 0 1.8601 -2.5238 0.7585 H 0 0 1.4109 -5.5326 0.6956 H 0 0 -3.3104 -1.1195 0.2449 H 0 0 -6.8055 -3.1225 2.5375 H 0 0 -6.3524 -2.5982 -0.4721 H 0 0 1.6606 0.2351 -4.0631 H 0 0 -0.9853 -0.6375 -0.7616 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 6 > 0.52745 > -14.83565 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4889 4.4730 1.0312 N 0 0 -0.7363 3.8879 1.9928 C 0 0 -1.5817 3.8666 -0.1876 C 0 0 -0.0308 2.7421 1.9300 N 0 0 -0.8797 2.6636 -0.3583 C 0 0 -0.1503 2.1793 0.7175 C 0 0 -0.7680 1.8195 -1.4360 N 0 0 0.0089 0.8403 -1.0244 C 0 0 0.4068 1.0086 0.2751 N 0 0 -2.3406 4.4226 -1.2002 N 0 0 -3.8909 0.1845 0.4103 P 0 0 -2.7004 -0.8799 0.1915 O 0 0 -2.5790 -2.1657 -0.7754 P 0 0 -1.1056 -2.7421 -0.4803 O 0 0 -0.3224 -4.0628 -0.9669 P 0 0 2.2338 -1.8724 0.3305 C 0 0 3 0 0 0 0.9840 -1.2332 0.6437 O 0 0 3.2074 -0.7425 0.0111 C 0 0 3 0 0 0 1.2357 0.1148 1.0664 C 0 0 3 0 0 0 2.7353 0.3702 0.9256 C 0 0 3 0 0 0 2.0104 -2.8731 -0.7960 C 0 0 1.1607 -3.9215 -0.3327 O 0 0 -0.9911 -5.2432 -0.0874 O 0 0 -0.3542 -4.3022 -2.4488 O 0 0 -3.5610 -3.2520 -0.0916 O 0 0 -2.8629 -1.8887 -2.2228 O 0 0 -3.3824 1.0701 1.6637 O 0 0 -4.2514 0.9894 -0.8040 O 0 0 -5.1097 -0.6730 1.0335 O 0 0 3.3577 0.2100 2.1979 O 0 0 3.0788 -0.3316 -1.3440 O 0 0 -0.6980 4.4137 2.9407 H 0 0 0.3032 -0.0110 -1.6225 H 0 0 -2.8338 5.2896 -1.0371 H 0 0 -2.4102 3.9690 -2.1011 H 0 0 2.5420 -2.3948 1.2448 H 0 0 4.2432 -1.0527 0.1823 H 0 0 0.8968 0.1943 2.1057 H 0 0 2.9735 1.3723 0.5542 H 0 0 1.5516 -2.3962 -1.6687 H 0 0 2.9579 -3.3252 -1.1041 H 0 0 -1.0037 -5.1565 0.8894 H 0 0 -3.4299 -3.4801 0.8532 H 0 0 -3.1319 0.6146 2.4953 H 0 0 -5.6640 -1.2141 0.4319 H 0 0 3.0149 0.9105 2.7790 H 0 0 3.6831 0.4179 -1.4802 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 7 > 0.660039999999999 > -14.70306 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6123 0.8285 -1.8126 N 0 0 1.4543 0.1388 -1.9288 C 0 0 3.2465 0.8422 -0.6055 C 0 0 0.7999 -0.5688 -0.9898 N 0 0 2.6418 0.1331 0.4442 C 0 0 1.4500 -0.5284 0.1825 C 0 0 3.0161 -0.0425 1.7539 N 0 0 2.0703 -0.7891 2.2807 C 0 0 1.0952 -1.1102 1.3698 N 0 0 4.4315 1.5334 -0.4362 N 0 0 0.5676 3.5162 1.5594 P 0 0 -0.3853 2.4096 0.8696 O 0 0 -1.3968 2.5207 -0.3838 P 0 0 -2.1008 1.0701 -0.4151 O 0 0 -3.3160 0.4825 -1.2990 P 0 0 -1.8293 -2.4770 0.2419 C 0 0 3 0 0 0 -1.2060 -1.3955 0.9574 O 0 0 -0.7342 -3.5089 0.0369 C 0 0 3 0 0 0 -0.0725 -1.9160 1.6784 C 0 0 3 0 0 0 0.0261 -3.4040 1.3415 C 0 0 3 0 0 0 -2.4255 -1.9724 -1.0643 C 0 0 -3.4657 -1.0426 -0.7758 O 0 0 -4.6197 1.2078 -0.6757 O 0 0 -3.1629 0.6324 -2.7843 O 0 0 -2.5679 3.4920 0.1625 O 0 0 -0.7719 2.9461 -1.6793 O 0 0 1.6917 3.7966 0.4334 O 0 0 -0.1522 4.7323 2.0625 O 0 0 1.3600 2.6716 2.6857 O 0 0 1.3567 -3.8686 1.2283 O 0 0 -1.2834 -4.7990 -0.1541 O 0 0 0.9920 0.1615 -2.9096 H 0 0 2.0371 -1.1271 3.3076 H 0 0 4.8987 1.5443 0.4603 H 0 0 4.8339 2.0340 -1.2167 H 0 0 -2.6335 -2.8666 0.8796 H 0 0 -0.0908 -3.2731 -0.8183 H 0 0 -0.2776 -1.7816 2.7471 H 0 0 -0.4706 -3.9971 2.1196 H 0 0 -1.6653 -1.4924 -1.6882 H 0 0 -2.8645 -2.7971 -1.6340 H 0 0 -4.8076 2.1378 -0.9243 H 0 0 -2.4012 4.4577 0.2028 H 0 0 2.3497 4.5076 0.5865 H 0 0 1.9477 3.1476 3.3101 H 0 0 1.3207 -4.7961 0.9391 H 0 0 -0.5446 -5.4303 -0.1818 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 8 > 0.677159999999999 > -14.68594 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1834 -4.4290 3.4552 N 0 0 0.3045 -3.4451 3.7607 C 0 0 2.0410 -4.2405 2.4107 C 0 0 0.1374 -2.2494 3.1637 N 0 0 1.9476 -3.0230 1.7184 C 0 0 0.9973 -2.1059 2.1435 C 0 0 2.6496 -2.5283 0.6452 N 0 0 2.1396 -1.3357 0.4228 C 0 0 1.1324 -1.0355 1.3011 N 0 0 2.9580 -5.2145 2.0622 N 0 0 -2.5270 -1.3818 -1.5436 P 0 0 -3.1556 0.0491 -1.1415 O 0 0 -3.9515 1.1534 -2.0095 P 0 0 -2.9777 1.5068 -3.2433 O 0 0 -1.7625 2.5524 -3.4171 P 0 0 0.3912 1.9440 -0.1994 C 0 0 3 0 0 0 0.0189 0.5684 -0.0017 O 0 0 0.5396 2.5337 1.1929 C 0 0 3 0 0 0 0.3586 0.1908 1.3438 C 0 0 3 0 0 0 1.1090 1.3621 1.9622 C 0 0 3 0 0 0 -0.6756 2.6333 -1.0349 C 0 0 -0.6323 2.0998 -2.3544 O 0 0 -1.1197 2.1173 -4.8369 O 0 0 -2.1666 3.9970 -3.3491 O 0 0 -5.1384 0.3026 -2.7049 O 0 0 -4.4298 2.3420 -1.2272 O 0 0 -1.2399 -1.0060 -2.4466 O 0 0 -3.4827 -2.3319 -2.2048 O 0 0 -1.8722 -1.9452 -0.1789 O 0 0 0.8314 1.4862 3.3460 O 0 0 1.4306 3.6329 1.2090 O 0 0 -0.3523 -3.6491 4.5995 H 0 0 2.4596 -0.6527 -0.3524 H 0 0 2.9968 -6.0770 2.5882 H 0 0 3.5919 -5.0719 1.2876 H 0 0 1.3459 1.9501 -0.7408 H 0 0 -0.4193 2.8515 1.6202 H 0 0 -0.5783 -0.0209 1.8722 H 0 0 2.1963 1.2968 1.8352 H 0 0 -0.4911 3.7104 -1.0917 H 0 0 -1.6708 2.4587 -0.6166 H 0 0 -0.8417 1.1852 -4.9634 H 0 0 -4.9062 -0.4881 -3.2368 H 0 0 -0.5599 -0.4053 -2.0737 H 0 0 -2.4541 -2.3645 0.4900 H 0 0 1.1340 0.6695 3.7784 H 0 0 1.0496 4.3282 0.6463 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 9 > 0.8986 > -14.4645 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7369 0.9252 0.2879 N 0 0 4.2751 0.1378 1.2879 C 0 0 3.9406 1.1380 -0.7994 C 0 0 3.0915 -0.4986 1.3811 N 0 0 2.6830 0.5153 -0.8024 C 0 0 2.3409 -0.2623 0.2940 C 0 0 1.6635 0.5268 -1.7227 N 0 0 0.7193 -0.2240 -1.1966 C 0 0 1.0784 -0.7224 0.0273 N 0 0 4.3652 1.9375 -1.8438 N 0 0 0.5832 3.5915 0.5644 P 0 0 -0.5818 2.4823 0.4639 O 0 0 -2.0158 2.5001 -0.2750 P 0 0 -2.6338 1.0459 0.0308 O 0 0 -4.0679 0.3747 -0.2641 P 0 0 -1.8657 -2.3896 0.4666 C 0 0 3 0 0 0 -1.1017 -1.2021 0.7416 O 0 0 -0.8714 -3.3996 -0.0993 C 0 0 3 0 0 0 0.2786 -1.5557 0.9094 C 0 0 3 0 0 0 0.4073 -3.0530 0.6369 C 0 0 3 0 0 0 -3.0268 -2.0268 -0.4498 C 0 0 -3.9199 -1.1559 0.2429 O 0 0 -5.0329 1.0429 0.8479 O 0 0 -4.5546 0.5265 -1.6763 O 0 0 -2.9038 3.4952 0.6377 O 0 0 -1.9648 2.8635 -1.7302 O 0 0 1.6275 2.9502 1.6189 O 0 0 1.1982 3.9842 -0.7471 O 0 0 -0.0733 4.8143 1.3909 O 0 0 0.4241 -3.7532 1.8785 O 0 0 -0.6563 -3.2091 -1.4916 O 0 0 4.9500 0.0031 2.1263 H 0 0 -0.2381 -0.4287 -1.6554 H 0 0 5.2771 2.3714 -1.8026 H 0 0 3.7709 2.0966 -2.6461 H 0 0 -2.2452 -2.7335 1.4370 H 0 0 -1.2016 -4.4305 0.0643 H 0 0 0.5543 -1.2957 1.9378 H 0 0 1.3141 -3.3193 0.0835 H 0 0 -2.6753 -1.5317 -1.3613 H 0 0 -3.5892 -2.9215 -0.7333 H 0 0 -4.7799 0.9802 1.7934 H 0 0 -2.9797 3.3148 1.5988 H 0 0 1.3000 2.6722 2.5005 H 0 0 -0.6681 5.4373 0.9219 H 0 0 1.2338 -3.4906 2.3488 H 0 0 -1.4506 -3.5211 -1.9573 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 10 > 0.972009999999999 > -14.39109 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7982 3.9036 -1.5423 N 0 0 2.1756 3.5404 -0.3960 C 0 0 2.9516 2.9727 -2.5283 C 0 0 1.6577 2.3429 -0.0623 N 0 0 2.4429 1.6882 -2.2795 C 0 0 1.8243 1.4604 -1.0592 C 0 0 2.4387 0.5450 -3.0425 N 0 0 1.8340 -0.3596 -2.3017 C 0 0 1.4316 0.1490 -1.0959 N 0 0 3.5845 3.2943 -3.7146 N 0 0 -2.0901 2.4853 0.8762 P 0 0 -2.7711 1.0332 1.0292 O 0 0 -3.2735 0.1900 2.3090 P 0 0 -3.9224 -1.1391 1.6563 O 0 0 -3.3857 -2.1221 0.4928 P 0 0 0.1316 -2.8155 0.0637 C 0 0 3 0 0 0 -0.1095 -1.5656 -0.6077 O 0 0 0.8631 -2.4642 1.3512 C 0 0 3 0 0 0 0.7470 -0.5630 -0.0321 C 0 0 3 0 0 0 1.6962 -1.2789 0.9178 C 0 0 3 0 0 0 -1.1895 -3.5482 0.2662 C 0 0 -2.0431 -2.7792 1.1056 O 0 0 -4.4496 -3.3401 0.5140 O 0 0 -3.2287 -1.4604 -0.8462 O 0 0 -1.9033 -0.3529 2.9728 O 0 0 -4.1814 0.9254 3.2499 O 0 0 -0.8900 2.4846 1.9590 O 0 0 -1.6563 2.8319 -0.5185 O 0 0 -3.1590 3.5172 1.5113 O 0 0 2.0307 -0.4684 2.0310 O 0 0 1.6847 -3.5282 1.7949 O 0 0 2.0824 4.3195 0.3528 H 0 0 1.6641 -1.3886 -2.5883 H 0 0 3.9378 4.2309 -3.8558 H 0 0 3.6928 2.6023 -4.4436 H 0 0 0.7704 -3.4237 -0.5892 H 0 0 0.1903 -2.1828 2.1689 H 0 0 0.1065 0.1577 0.4887 H 0 0 2.6264 -1.6036 0.4357 H 0 0 -1.0251 -4.5160 0.7494 H 0 0 -1.6807 -3.7249 -0.6967 H 0 0 -4.6199 -3.8043 1.3609 H 0 0 -1.3780 0.2474 3.5429 H 0 0 -1.1019 2.3222 2.9024 H 0 0 -3.9229 3.8030 0.9665 H 0 0 2.4844 0.3217 1.6912 H 0 0 1.1044 -4.2825 1.9940 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 11 > 1.03679 > -14.32631 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.8697 2.1491 -3.3909 N 0 0 3.1391 1.0122 -3.3106 C 0 0 3.9770 2.9384 -2.2831 C 0 0 2.4686 0.5157 -2.2539 N 0 0 3.3123 2.5087 -1.1242 C 0 0 2.5977 1.3210 -1.1883 C 0 0 3.2228 3.0596 0.1318 N 0 0 2.4696 2.2266 0.8175 C 0 0 2.0627 1.1593 0.0610 N 0 0 4.7125 4.1081 -2.3159 N 0 0 -2.4281 1.0213 2.8734 P 0 0 -3.6383 0.6316 1.8804 O 0 0 -4.8194 -0.4639 1.9833 P 0 0 -4.0484 -1.8814 1.9059 O 0 0 -3.3507 -2.6260 0.6537 P 0 0 0.1151 -1.5556 -0.7099 C 0 0 3 0 0 0 0.1689 -0.1466 -0.4242 O 0 0 0.8477 -2.2408 0.4332 C 0 0 3 0 0 0 1.2188 0.0794 0.5341 C 0 0 3 0 0 0 1.9479 -1.2431 0.7262 C 0 0 3 0 0 0 -1.3312 -1.9943 -0.8881 C 0 0 -2.0760 -1.7041 0.2883 O 0 0 -2.6887 -3.9401 1.3249 O 0 0 -4.2803 -2.9136 -0.4899 O 0 0 -5.2854 -0.3730 3.5284 O 0 0 -5.9239 -0.2860 0.9835 O 0 0 -1.5708 -0.3415 3.0039 O 0 0 -2.8668 1.6125 4.1816 O 0 0 -1.4814 1.9873 1.9902 O 0 0 2.4219 -1.3655 2.0557 O 0 0 1.3635 -3.4933 0.0235 O 0 0 3.0880 0.4238 -4.2202 H 0 0 2.1877 2.3449 1.8550 H 0 0 4.7947 4.6910 -1.4940 H 0 0 5.1768 4.3820 -3.1710 H 0 0 0.6432 -1.7242 -1.6571 H 0 0 0.2122 -2.3975 1.3119 H 0 0 0.7502 0.4162 1.4656 H 0 0 2.7981 -1.3685 0.0455 H 0 0 -1.3811 -3.0655 -1.1104 H 0 0 -1.7962 -1.4404 -1.7097 H 0 0 -2.0788 -3.8258 2.0845 H 0 0 -6.0812 -0.8706 3.8129 H 0 0 -1.2678 -0.7877 2.1853 H 0 0 -0.7382 2.4535 2.4287 H 0 0 2.7927 -2.2591 2.1525 H 0 0 1.9058 -3.8391 0.7527 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 12 > 1.06177 > -14.30133 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8599 3.8855 2.3668 N 0 0 0.3903 3.4641 2.6719 C 0 0 -1.5033 3.3152 1.3072 C 0 0 1.1342 2.5217 2.0614 N 0 0 -0.8125 2.3183 0.6009 C 0 0 0.4647 1.9866 1.0289 C 0 0 -1.1658 1.5645 -0.4929 N 0 0 -0.1256 0.7932 -0.7279 C 0 0 0.8854 1.0059 0.1714 N 0 0 -2.7792 3.7136 0.9549 N 0 0 6.4926 -7.2154 -1.2415 P 0 0 5.9639 -6.7151 -2.6819 O 0 0 4.4668 -6.5919 -3.2757 P 0 0 3.7786 -5.4905 -2.3197 O 0 0 2.3436 -4.7540 -2.3904 P 0 0 2.8780 -1.3923 -1.1947 C 0 0 3 0 0 0 1.9921 -1.0507 -0.1132 O 0 0 3.9576 -0.3249 -1.1908 C 0 0 3 0 0 0 2.1762 0.3424 0.2004 C 0 0 3 0 0 0 3.1653 0.9068 -0.8108 C 0 0 3 0 0 0 3.4252 -2.7956 -0.9837 C 0 0 2.3629 -3.7331 -1.1362 O 0 0 2.4707 -3.7963 -3.6877 O 0 0 1.1706 -5.6899 -2.4208 O 0 0 4.6917 -5.8031 -4.6685 O 0 0 3.7285 -7.8922 -3.3954 O 0 0 8.0921 -7.0033 -1.3321 O 0 0 6.0637 -8.6056 -0.8728 O 0 0 6.0169 -6.0691 -0.2073 O 0 0 3.9882 1.8920 -0.2109 O 0 0 4.5514 -0.2006 -2.4688 O 0 0 0.8533 3.9524 3.5225 H 0 0 -0.0507 0.0714 -1.5297 H 0 0 -3.2421 4.4375 1.4873 H 0 0 -3.2530 3.2896 0.1689 H 0 0 2.2896 -1.3614 -2.1206 H 0 0 4.7437 -0.5341 -0.4552 H 0 0 2.5570 0.3992 1.2270 H 0 0 2.6751 1.3553 -1.6833 H 0 0 3.8146 -2.9153 0.0325 H 0 0 4.2306 -3.0127 -1.6924 H 0 0 1.6697 -3.3343 -4.0145 H 0 0 3.9247 -5.6680 -5.2649 H 0 0 8.4397 -6.1189 -1.5750 H 0 0 6.1405 -6.2179 0.7543 H 0 0 4.6678 2.1398 -0.8605 H 0 0 5.1637 0.5538 -2.4347 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 13 > 1.06378 > -14.29932 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5508 -2.0795 3.1256 N 0 0 4.0737 -0.8884 2.6939 C 0 0 3.7481 -3.1789 3.0334 C 0 0 2.8698 -0.6072 2.1605 N 0 0 2.4677 -2.9923 2.4882 C 0 0 2.1128 -1.7126 2.0852 C 0 0 1.4366 -3.8728 2.2639 N 0 0 0.4740 -3.1454 1.7385 C 0 0 0.8352 -1.8301 1.6069 N 0 0 4.1897 -4.4162 3.4639 N 0 0 -3.5705 -0.2337 -1.4421 P 0 0 -3.8006 1.3579 -1.5515 O 0 0 -3.7822 2.3775 -2.8008 P 0 0 -2.3289 2.1847 -3.4763 O 0 0 -0.8690 2.6761 -2.9927 P 0 0 0.6239 1.3581 0.4060 C 0 0 3 0 0 0 0.7195 -0.0413 0.0825 O 0 0 -0.5944 1.4875 1.3075 C 0 0 3 0 0 0 -0.0166 -0.7837 1.0724 C 0 0 3 0 0 0 -0.5003 0.2132 2.1188 C 0 0 3 0 0 0 0.5751 2.1840 -0.8718 C 0 0 -0.6277 1.9214 -1.5838 O 0 0 0.1309 1.9190 -4.0139 O 0 0 -0.7036 4.1680 -2.9532 O 0 0 -4.7847 1.7035 -3.8747 O 0 0 -4.1186 3.7981 -2.4513 O 0 0 -3.7182 -0.5315 0.1401 O 0 0 -2.2887 -0.7360 -2.0400 O 0 0 -4.9044 -0.8996 -2.0642 O 0 0 -1.7672 -0.1494 2.6388 O 0 0 -0.5155 2.6292 2.1395 O 0 0 4.7538 -0.0491 2.7917 H 0 0 -0.4975 -3.5139 1.4380 H 0 0 5.1182 -4.5089 3.8530 H 0 0 3.5922 -5.2290 3.3956 H 0 0 1.5358 1.6326 0.9514 H 0 0 -1.5404 1.5219 0.7552 H 0 0 -0.8548 -1.2719 0.5613 H 0 0 0.1910 0.3327 2.9613 H 0 0 1.4199 1.9266 -1.5192 H 0 0 0.6174 3.2520 -0.6361 H 0 0 0.0644 0.9447 -4.1050 H 0 0 -4.6034 0.7932 -4.1899 H 0 0 -4.5350 -0.2454 0.6016 H 0 0 -4.9818 -0.9965 -3.0368 H 0 0 -1.6681 -1.0156 3.0694 H 0 0 -0.5078 3.4116 1.5623 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 14 > 1.13477 > -14.22833 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7042 4.7033 -1.8943 N 0 0 1.6468 3.7813 -1.5861 C 0 0 -0.5926 4.2979 -2.0202 C 0 0 1.4948 2.4602 -1.3736 N 0 0 -0.8592 2.9350 -1.8171 C 0 0 0.2074 2.1047 -1.5045 C 0 0 -2.0307 2.2180 -1.8683 N 0 0 -1.6858 0.9789 -1.5907 C 0 0 -0.3415 0.8597 -1.3569 N 0 0 -1.5904 5.2015 -2.3339 N 0 0 -1.0678 1.0027 3.1126 P 0 0 0.4277 0.7913 3.6799 O 0 0 1.8068 0.3355 2.9754 P 0 0 1.4163 -1.0169 2.1890 O 0 0 1.1597 -2.5227 2.7054 P 0 0 -0.5365 -2.4222 -0.4103 C 0 0 3 0 0 0 -0.3885 -1.0526 -0.0013 O 0 0 0.5412 -2.6573 -1.4582 C 0 0 3 0 0 0 0.3690 -0.3536 -1.0054 C 0 0 3 0 0 0 0.5640 -1.3180 -2.1686 C 0 0 3 0 0 0 -0.4771 -3.3397 0.8049 C 0 0 0.8269 -3.3767 1.3737 O 0 0 2.6455 -3.0288 3.0984 O 0 0 0.1594 -2.6469 3.8180 O 0 0 1.9958 1.4177 1.7896 O 0 0 2.9771 0.2198 3.9069 O 0 0 -0.9332 2.1696 2.0038 O 0 0 -1.7345 -0.2490 2.6225 O 0 0 -1.8323 1.7329 4.3353 O 0 0 1.7925 -1.0953 -2.8384 O 0 0 0.2121 -3.7218 -2.3303 O 0 0 2.6597 4.1595 -1.4991 H 0 0 -2.3619 0.1359 -1.5443 H 0 0 -2.5506 4.8982 -2.4248 H 0 0 -1.3578 6.1754 -2.4719 H 0 0 -1.5352 -2.5170 -0.8559 H 0 0 1.5198 -2.8731 -1.0155 H 0 0 1.3240 -0.0638 -0.5534 H 0 0 -0.2372 -1.2517 -2.9137 H 0 0 -0.7297 -4.3634 0.5115 H 0 0 -1.1989 -3.0176 1.5625 H 0 0 3.3577 -2.9699 2.4267 H 0 0 2.8296 1.4152 1.2731 H 0 0 -1.7108 2.3874 1.4471 H 0 0 -1.4524 2.5576 4.7060 H 0 0 2.5117 -1.1606 -2.1874 H 0 0 -0.6482 -3.5267 -2.7391 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 15 > 1.19527 > -14.16783 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0524 -4.3382 2.9651 N 0 0 -3.6302 -3.1150 2.9068 C 0 0 -1.7509 -4.4674 2.5756 C 0 0 -3.0934 -1.9481 2.5020 N 0 0 -1.0962 -3.3057 2.1373 C 0 0 -1.8158 -2.1194 2.1284 C 0 0 0.1875 -3.0942 1.6934 N 0 0 0.2488 -1.8076 1.4229 C 0 0 -0.9421 -1.1747 1.6618 N 0 0 -1.1180 -5.6958 2.6182 N 0 0 -0.0175 -0.8191 -3.4503 P 0 0 1.4710 -0.2402 -3.2214 O 0 0 2.3776 0.7319 -4.1380 P 0 0 1.5807 2.1341 -4.1718 O 0 0 1.1275 3.1725 -3.0225 P 0 0 0.1804 1.8175 0.4926 C 0 0 3 0 0 0 -0.6503 0.6705 0.2333 O 0 0 -0.3072 2.3801 1.8164 C 0 0 3 0 0 0 -1.2253 0.2370 1.4808 C 0 0 3 0 0 0 -0.6415 1.1167 2.5792 C 0 0 3 0 0 0 0.0663 2.8076 -0.6551 C 0 0 0.6366 2.2153 -1.8160 O 0 0 2.5294 3.7702 -2.4800 O 0 0 0.1330 4.2069 -3.4620 O 0 0 3.6652 1.0338 -3.2086 O 0 0 2.7101 0.1749 -5.4917 O 0 0 0.1522 -1.8504 -4.6837 O 0 0 -1.0777 0.2220 -3.6633 O 0 0 -0.2834 -1.7902 -2.1874 O 0 0 -1.6010 1.3596 3.5929 O 0 0 0.6828 3.1527 2.4676 O 0 0 -4.6645 -3.0712 3.2309 H 0 0 1.1219 -1.2869 1.0537 H 0 0 -1.6267 -6.5096 2.9362 H 0 0 -0.1537 -5.7888 2.3285 H 0 0 1.2156 1.4599 0.5633 H 0 0 -1.2004 3.0045 1.6939 H 0 0 -2.3121 0.3527 1.3965 H 0 0 0.2475 0.6796 3.0488 H 0 0 0.5971 3.7359 -0.4202 H 0 0 -0.9809 3.0353 -0.8787 H 0 0 2.9844 4.4603 -3.0082 H 0 0 3.5256 1.3933 -2.3067 H 0 0 0.8146 -2.5702 -4.6127 H 0 0 -0.5664 -1.3914 -1.3375 H 0 0 -1.2223 2.0191 4.1989 H 0 0 1.4798 2.6052 2.5687 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 16 > 1.25111 > -14.11199 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7193 3.3853 -1.3619 N 0 0 0.9103 2.3014 -1.4126 C 0 0 2.9950 3.2287 -0.9046 C 0 0 1.1810 1.0306 -1.0587 N 0 0 3.3830 1.9355 -0.5203 C 0 0 2.4452 0.9178 -0.6222 C 0 0 4.5744 1.4487 -0.0385 N 0 0 4.3698 0.1615 0.1416 C 0 0 3.0951 -0.2102 -0.1966 N 0 0 3.8591 4.3053 -0.8335 N 0 0 -4.0397 3.2199 2.5349 P 0 0 -3.0247 1.9759 2.3786 O 0 0 -1.7786 1.7397 1.3810 P 0 0 -1.3108 0.2202 1.6540 O 0 0 -2.1522 -1.1493 1.8112 P 0 0 0.3302 -2.1927 0.0765 C 0 0 3 0 0 0 1.4178 -1.5419 0.7552 O 0 0 0.9668 -3.0240 -1.0269 C 0 0 3 0 0 0 2.5690 -1.5590 -0.1068 C 0 0 3 0 0 0 2.1346 -2.1555 -1.4399 C 0 0 3 0 0 0 -0.4619 -3.0388 1.0655 C 0 0 -1.0130 -2.2546 2.1176 O 0 0 -2.8696 -0.9726 3.2504 O 0 0 -3.0872 -1.4697 0.6822 O 0 0 -2.4686 1.6678 -0.0793 O 0 0 -0.6833 2.7587 1.5018 O 0 0 -4.9275 2.8197 3.8253 O 0 0 -4.8352 3.5679 1.3119 O 0 0 -3.1024 4.4120 3.0946 O 0 0 3.1802 -2.9265 -2.0073 O 0 0 0.0808 -3.2307 -2.1107 O 0 0 -0.0915 2.4830 -1.7858 H 0 0 5.1022 -0.5431 0.5116 H 0 0 3.5423 5.2208 -1.1228 H 0 0 4.8045 4.1863 -0.4952 H 0 0 -0.3110 -1.4097 -0.3445 H 0 0 1.3177 -4.0000 -0.6703 H 0 0 3.3327 -2.1789 0.3784 H 0 0 1.8345 -1.4030 -2.1772 H 0 0 0.1931 -3.7755 1.5422 H 0 0 -1.2719 -3.5807 0.5667 H 0 0 -3.6589 -0.3942 3.3179 H 0 0 -3.1904 1.0211 -0.2310 H 0 0 -5.6555 2.1715 3.7162 H 0 0 -2.5194 4.8900 2.4671 H 0 0 2.8168 -3.3804 -2.7868 H 0 0 -0.6853 -3.7251 -1.7733 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 17 > 1.51855 > -13.84455 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7302 1.3486 -1.9215 N 0 0 1.4497 0.9720 -1.7003 C 0 0 3.7307 0.4679 -1.6308 C 0 0 0.9889 -0.1941 -1.2111 N 0 0 3.3537 -0.7825 -1.1160 C 0 0 2.0002 -1.0313 -0.9365 C 0 0 4.1007 -1.8695 -0.7317 N 0 0 3.2224 -2.7591 -0.3223 C 0 0 1.9349 -2.2970 -0.4192 N 0 0 5.0546 0.8067 -1.8378 N 0 0 -1.3439 3.4222 4.3700 P 0 0 -0.5653 2.1874 3.6859 O 0 0 -0.3791 1.6889 2.1627 P 0 0 -1.8914 1.5278 1.6225 O 0 0 -2.4761 1.2761 0.1394 P 0 0 -1.4858 -2.5254 0.2468 C 0 0 3 0 0 0 -0.1536 -2.1708 0.6514 O 0 0 -1.3488 -3.0370 -1.1856 C 0 0 3 0 0 0 0.7609 -3.0512 -0.0175 C 0 0 3 0 0 0 0.0122 -3.7126 -1.1769 C 0 0 3 0 0 0 -2.4137 -1.3424 0.4947 C 0 0 -2.0091 -0.2149 -0.2696 O 0 0 -4.0717 1.1568 0.3765 O 0 0 -2.0875 2.3327 -0.8549 O 0 0 0.1649 3.0030 1.3949 O 0 0 0.4888 0.4744 2.0152 O 0 0 -2.8459 3.3189 3.7812 O 0 0 -1.2686 3.4753 5.8676 O 0 0 -0.7482 4.7282 3.6265 O 0 0 -0.1630 -5.0974 -0.8873 O 0 0 -1.3492 -1.9936 -2.1483 O 0 0 0.6948 1.7095 -1.9503 H 0 0 3.4576 -3.7452 0.0547 H 0 0 5.2854 1.7175 -2.2103 H 0 0 5.7944 0.1543 -1.6157 H 0 0 -1.7959 -3.3564 0.8942 H 0 0 -2.1681 -3.7172 -1.4385 H 0 0 1.0935 -3.7889 0.7235 H 0 0 0.5356 -3.6343 -2.1358 H 0 0 -2.3887 -1.0741 1.5560 H 0 0 -3.4407 -1.6005 0.2190 H 0 0 -4.4107 0.5211 1.0419 H 0 0 0.4571 2.9205 0.4625 H 0 0 -3.4653 2.6691 4.1761 H 0 0 0.1264 5.0739 3.9053 H 0 0 0.7212 -5.5011 -0.8566 H 0 0 -0.6969 -1.3279 -1.8732 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 18 > 1.5345 > -13.8286 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5907 4.1364 -3.1610 N 0 0 -0.8841 2.9440 -3.7311 C 0 0 0.1660 4.1505 -2.0259 C 0 0 -0.5310 1.7085 -3.3281 N 0 0 0.5906 2.9105 -1.5249 C 0 0 0.2063 1.7662 -2.2082 C 0 0 1.3561 2.5859 -0.4331 N 0 0 1.4344 1.2728 -0.4497 C 0 0 0.7277 0.7231 -1.4865 N 0 0 0.4927 5.3419 -1.4060 N 0 0 -1.5827 1.9358 2.0705 P 0 0 -0.5719 0.6922 2.2506 O 0 0 0.6044 0.4093 3.3189 P 0 0 1.3067 -0.9226 2.7387 O 0 0 0.9663 -2.4861 2.9568 P 0 0 0.1350 -2.2247 -0.1006 C 0 0 3 0 0 0 1.1790 -1.4722 -0.7363 O 0 0 -0.8596 -2.4934 -1.2093 C 0 0 3 0 0 0 0.5870 -0.6935 -1.7992 C 0 0 3 0 0 0 -0.8669 -1.1582 -1.9223 C 0 0 3 0 0 0 0.7022 -3.4879 0.5302 C 0 0 1.5642 -3.1866 1.6254 O 0 0 2.0210 -2.9245 4.1018 O 0 0 -0.4671 -2.8007 3.2714 O 0 0 1.6832 1.5695 2.9976 O 0 0 0.1627 0.3360 4.7503 O 0 0 -2.5013 1.4926 0.8170 O 0 0 -0.9282 3.2789 1.9378 O 0 0 -2.5820 1.7918 3.3330 O 0 0 -1.2449 -1.3351 -3.2780 O 0 0 -2.1326 -2.8212 -0.6878 O 0 0 -1.4853 2.9921 -4.6325 H 0 0 1.9838 0.6787 0.2673 H 0 0 1.0513 5.3490 -0.5634 H 0 0 0.1649 6.2147 -1.7963 H 0 0 -0.3141 -1.5888 0.6705 H 0 0 -0.5295 -3.2999 -1.8752 H 0 0 1.1678 -0.8675 -2.7124 H 0 0 -1.5815 -0.4679 -1.4582 H 0 0 -0.0952 -4.1478 0.8869 H 0 0 1.3031 -4.0424 -0.1980 H 0 0 1.8392 -2.6741 5.0325 H 0 0 2.4743 1.6530 3.5711 H 0 0 -2.1410 1.5870 -0.0903 H 0 0 -3.2471 2.4947 3.4929 H 0 0 -1.1614 -0.4727 -3.7191 H 0 0 -2.7511 -2.8653 -1.4369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 19 > 1.57747 > -13.78563 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.7819 4.9130 0.8262 N 0 0 3.5156 4.5539 0.5083 C 0 0 5.7530 3.9545 0.8305 C 0 0 3.0425 3.3361 0.1806 N 0 0 5.3635 2.6473 0.5005 C 0 0 4.0278 2.4251 0.1990 C 0 0 6.0805 1.4783 0.4090 N 0 0 5.2011 0.5642 0.0580 C 0 0 3.9415 1.0862 -0.0730 N 0 0 7.0601 4.2718 1.1478 N 0 0 -4.8350 -3.8028 -0.7143 P 0 0 -3.6820 -2.7022 -0.9686 O 0 0 -3.0124 -1.6200 0.0247 P 0 0 -2.0463 -2.5083 0.9660 O 0 0 -0.8176 -3.4985 0.6187 P 0 0 2.4965 -1.9289 -0.8027 C 0 0 3 0 0 0 2.7403 -0.9189 0.1933 O 0 0 1.8915 -1.2013 -1.9948 C 0 0 3 0 0 0 2.7395 0.3676 -0.4530 C 0 0 3 0 0 0 2.6359 0.1159 -1.9517 C 0 0 3 0 0 0 1.6185 -3.0242 -0.2129 C 0 0 0.3496 -2.4871 0.1417 O 0 0 -0.3299 -3.9894 2.0806 O 0 0 -1.1522 -4.6037 -0.3395 O 0 0 -1.9806 -0.8218 -0.9303 O 0 0 -3.9820 -0.7490 0.7677 O 0 0 -4.2233 -4.7969 0.4021 O 0 0 -6.1752 -3.2246 -0.3644 O 0 0 -4.8140 -4.6901 -2.0648 O 0 0 1.9228 1.1477 -2.6114 O 0 0 2.1375 -1.8857 -3.2089 O 0 0 2.7854 5.3559 0.5199 H 0 0 5.4202 -0.4807 -0.1146 H 0 0 7.3004 5.2257 1.3802 H 0 0 7.7783 3.5602 1.1503 H 0 0 3.4659 -2.3684 -1.0705 H 0 0 0.8122 -1.0390 -1.9002 H 0 0 1.8799 0.9271 -0.0658 H 0 0 3.6159 0.0286 -2.4356 H 0 0 2.0786 -3.4296 0.6939 H 0 0 1.4780 -3.8336 -0.9362 H 0 0 0.3654 -4.6784 2.1416 H 0 0 -2.3296 -0.1285 -1.5299 H 0 0 -4.8021 -5.4866 0.7911 H 0 0 -3.9674 -5.0930 -2.3529 H 0 0 1.0487 1.2298 -2.1936 H 0 0 1.6970 -2.7506 -3.1518 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 20 > 1.61551 > -13.74759 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.8325 4.3025 3.1660 N 0 0 3.5543 3.1661 3.0193 C 0 0 1.5904 4.3666 2.6047 C 0 0 3.2190 2.0324 2.3738 N 0 0 1.1451 3.2336 1.9065 C 0 0 1.9924 2.1379 1.8393 C 0 0 -0.0271 2.9776 1.2384 N 0 0 0.1035 1.7526 0.7745 C 0 0 1.3048 1.1945 1.1199 N 0 0 0.8152 5.5044 2.7264 N 0 0 -2.5322 1.0006 3.7333 P 0 0 -2.9436 0.6657 2.2062 O 0 0 -4.3803 0.3569 1.5354 P 0 0 -4.0379 0.0340 -0.0071 O 0 0 -3.2282 -1.1349 -0.7662 P 0 0 0.4864 -1.9801 0.2115 C 0 0 3 0 0 0 0.9694 -0.7023 -0.2416 O 0 0 0.5897 -1.9558 1.7340 C 0 0 3 0 0 0 1.8061 -0.1289 0.7786 C 0 0 3 0 0 0 1.8234 -1.1051 1.9557 C 0 0 3 0 0 0 -0.8856 -2.2404 -0.3969 C 0 0 -1.8137 -1.2405 0.0062 O 0 0 -4.0092 -2.4847 -0.3369 O 0 0 -3.1223 -0.9342 -2.2509 O 0 0 -4.7890 -1.0823 2.1476 O 0 0 -5.4115 1.4311 1.7227 O 0 0 -3.5225 2.2139 4.1358 O 0 0 -1.0774 1.2897 3.9568 O 0 0 -3.1159 -0.2496 4.5750 O 0 0 2.9920 -1.9142 1.8454 O 0 0 -0.5131 -1.3137 2.3524 O 0 0 4.5337 3.1713 3.4853 H 0 0 -0.6419 1.2328 0.1895 H 0 0 -0.1049 5.5486 2.3095 H 0 0 1.1720 6.3003 3.2371 H 0 0 1.1885 -2.7275 -0.1802 H 0 0 0.6774 -2.9661 2.1462 H 0 0 2.8016 0.0174 0.3429 H 0 0 1.8457 -0.6068 2.9303 H 0 0 -1.2643 -3.2190 -0.0861 H 0 0 -0.8111 -2.2194 -1.4893 H 0 0 -4.1333 -2.6768 0.6169 H 0 0 -5.1607 -1.1218 3.0544 H 0 0 -3.3921 2.6656 4.9966 H 0 0 -2.6162 -1.0936 4.5752 H 0 0 2.9676 -2.5598 2.5722 H 0 0 -1.3027 -1.8552 2.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 21 > 1.63986 > -13.72324 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1508 1.9730 4.1728 N 0 0 1.1776 2.0760 3.2964 C 0 0 -0.6060 0.8378 4.1643 C 0 0 1.5877 1.1869 2.3718 N 0 0 -0.2595 -0.1548 3.2347 C 0 0 0.8178 0.0874 2.3970 C 0 0 -0.8074 -1.3844 2.9677 N 0 0 -0.0844 -1.8766 1.9833 C 0 0 0.9157 -1.0266 1.5990 N 0 0 -1.6679 0.6875 5.0362 N 0 0 -3.5454 0.8200 -0.6159 P 0 0 -2.8450 2.2394 -0.9315 O 0 0 -1.3401 2.6162 -1.3754 P 0 0 -1.1734 1.9689 -2.8432 O 0 0 0.0982 1.8858 -3.8333 P 0 0 1.6583 -1.0435 -1.7749 C 0 0 3 0 0 0 1.5162 -0.3312 -0.5336 O 0 0 1.4350 -2.5063 -1.4158 C 0 0 3 0 0 0 1.9005 -1.2015 0.5477 C 0 0 3 0 0 0 2.0793 -2.6052 -0.0457 C 0 0 3 0 0 0 0.6865 -0.4662 -2.7920 C 0 0 1.1227 0.8466 -3.1363 O 0 0 -0.4756 1.0897 -5.1192 O 0 0 0.7046 3.2193 -4.1635 O 0 0 -1.4220 4.2035 -1.6703 O 0 0 -0.2808 2.2241 -0.3877 O 0 0 -3.2967 -0.0461 -1.9584 O 0 0 -4.9788 0.8920 -0.1790 O 0 0 -2.5521 0.1256 0.4533 O 0 0 3.4739 -2.8574 -0.2226 O 0 0 0.0508 -2.8199 -1.3287 O 0 0 1.7444 2.9994 3.3468 H 0 0 -0.2573 -2.8381 1.5215 H 0 0 -1.8875 1.4278 5.6885 H 0 0 -2.2294 -0.1531 5.0249 H 0 0 2.6926 -0.8827 -2.1051 H 0 0 1.8861 -3.1714 -2.1585 H 0 0 2.8509 -0.8297 0.9507 H 0 0 1.6782 -3.4148 0.5690 H 0 0 -0.3247 -0.4063 -2.3785 H 0 0 0.6730 -1.0732 -3.7021 H 0 0 -0.9222 0.2265 -4.9882 H 0 0 -2.0933 4.5334 -2.3047 H 0 0 -3.8724 0.1115 -2.7367 H 0 0 -2.5995 0.4030 1.3927 H 0 0 3.8773 -2.8876 0.6619 H 0 0 -0.3824 -2.1477 -0.7766 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 22 > 1.66534 > -13.69776 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8475 -4.0791 2.0358 N 0 0 0.1621 -3.1213 1.3678 C 0 0 2.0081 -3.7356 2.6647 C 0 0 0.4640 -1.8170 1.2196 N 0 0 2.4113 -2.3942 2.5744 C 0 0 1.6075 -1.5194 1.8565 C 0 0 3.5059 -1.7385 3.0847 N 0 0 3.3709 -0.4911 2.6895 C 0 0 2.2332 -0.3053 1.9482 N 0 0 2.7444 -4.6777 3.3587 N 0 0 -3.2082 -1.8859 -1.1950 P 0 0 -3.7022 -0.8873 -2.3606 O 0 0 -2.9211 0.2042 -3.2550 P 0 0 -2.3011 1.2525 -2.1983 O 0 0 -2.9915 2.4223 -1.3279 P 0 0 -0.1735 1.5598 0.3186 C 0 0 3 0 0 0 0.3968 1.1182 1.5631 O 0 0 0.9898 2.0392 -0.5377 C 0 0 3 0 0 0 1.8151 0.9632 1.3822 C 0 0 3 0 0 0 2.0919 1.0953 -0.1082 C 0 0 3 0 0 0 -1.2194 2.6279 0.6052 C 0 0 -1.7677 3.1712 -0.5845 O 0 0 -3.4422 3.4949 -2.4525 O 0 0 -4.1093 1.9686 -0.4341 O 0 0 -1.6227 -0.5958 -3.7923 O 0 0 -3.7505 0.8290 -4.3391 O 0 0 -2.8616 -0.9092 0.0449 O 0 0 -2.0888 -2.8069 -1.5846 O 0 0 -4.5504 -2.6401 -0.7058 O 0 0 3.3655 1.6648 -0.3543 O 0 0 0.7249 1.9099 -1.9216 O 0 0 -0.7539 -3.4513 0.8904 H 0 0 4.0591 0.3142 2.9079 H 0 0 2.4200 -5.6341 3.4016 H 0 0 3.6044 -4.4201 3.8239 H 0 0 -0.6548 0.6979 -0.1572 H 0 0 1.2643 3.0802 -0.3288 H 0 0 2.3087 1.7569 1.9569 H 0 0 2.0296 0.1427 -0.6481 H 0 0 -0.7709 3.4507 1.1735 H 0 0 -2.0158 2.2252 1.2414 H 0 0 -2.7692 3.8305 -3.0820 H 0 0 -1.0262 -1.0241 -3.1419 H 0 0 -3.5486 -0.2867 0.3652 H 0 0 -4.8920 -3.3905 -1.2370 H 0 0 4.0318 1.0570 0.0092 H 0 0 -0.0447 2.4685 -2.1245 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 23 > 1.69396 > -13.66914 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.4171 -2.9562 4.7130 N 0 0 -4.1805 -1.6335 4.5460 C 0 0 -3.7652 -3.8452 3.9086 C 0 0 -3.3612 -1.0289 3.6645 N 0 0 -2.8859 -3.3156 2.9508 C 0 0 -2.7442 -1.9369 2.8926 C 0 0 -2.0882 -3.9220 2.0095 N 0 0 -1.4731 -2.9351 1.3931 C 0 0 -1.8422 -1.7127 1.8871 N 0 0 -3.9701 -5.2057 4.0433 N 0 0 4.0279 3.2794 -2.9626 P 0 0 3.8406 2.1467 -4.0969 O 0 0 2.8484 0.8766 -4.1832 P 0 0 1.3668 1.5144 -4.1887 O 0 0 -0.0902 0.8227 -4.1317 P 0 0 0.1286 0.0664 -0.2837 C 0 0 3 0 0 0 -1.1905 -0.4198 0.0290 O 0 0 0.6095 0.7866 0.9665 C 0 0 3 0 0 0 -1.3499 -0.4162 1.4601 C 0 0 3 0 0 0 0.0017 -0.0591 2.0635 C 0 0 3 0 0 0 0.0613 0.9755 -1.5023 C 0 0 -0.2045 0.1778 -2.6525 O 0 0 -1.1037 2.0829 -4.1070 O 0 0 -0.3540 -0.1460 -5.2487 O 0 0 3.0420 0.3500 -5.6988 O 0 0 3.0808 -0.1664 -3.1290 O 0 0 2.5939 4.0248 -2.9129 O 0 0 5.1878 4.2060 -3.1849 O 0 0 4.0770 2.4745 -1.5626 O 0 0 -0.1397 0.6927 3.2559 O 0 0 2.0218 0.8325 1.0450 O 0 0 -4.7245 -0.9740 5.2132 H 0 0 -0.7571 -3.0488 0.5904 H 0 0 -4.6095 -5.5500 4.7465 H 0 0 -3.4832 -5.8605 3.4464 H 0 0 0.7521 -0.8080 -0.5089 H 0 0 0.2341 1.8154 1.0186 H 0 0 -2.1179 0.3277 1.7020 H 0 0 0.6224 -0.9362 2.2816 H 0 0 1.0113 1.4995 -1.6387 H 0 0 -0.7466 1.7065 -1.3987 H 0 0 -0.9771 2.7859 -3.4356 H 0 0 2.9114 0.9796 -6.4395 H 0 0 1.7855 3.4907 -2.7624 H 0 0 4.9162 2.0444 -1.2933 H 0 0 -0.6175 0.1372 3.8951 H 0 0 2.3588 -0.0783 0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 24 > 1.73864 > -13.62446 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6386 0.5798 0.0346 N 0 0 4.0605 -0.3675 0.8100 C 0 0 4.0770 0.8684 -1.1748 C 0 0 2.9605 -1.1036 0.5609 N 0 0 2.9231 0.1534 -1.5312 C 0 0 2.4377 -0.7858 -0.6341 C 0 0 2.1339 0.1983 -2.6535 N 0 0 1.1895 -0.6951 -2.4454 C 0 0 1.3123 -1.3044 -1.2260 N 0 0 4.6315 1.8260 -2.0030 N 0 0 0.3285 1.7674 3.7768 P 0 0 -0.0732 2.7801 2.5840 O 0 0 -0.6260 2.4781 1.0976 P 0 0 -2.0724 1.8096 1.3621 O 0 0 -3.0646 1.0326 0.3501 P 0 0 -1.2555 -2.4349 0.9236 C 0 0 3 0 0 0 0.0698 -1.9345 0.6530 O 0 0 -1.6590 -3.2662 -0.2907 C 0 0 3 0 0 0 0.4767 -2.3489 -0.6642 C 0 0 3 0 0 0 -0.8145 -2.6790 -1.4018 C 0 0 3 0 0 0 -2.1519 -1.2529 1.2871 C 0 0 -2.3725 -0.4174 0.1569 O 0 0 -4.3698 0.7395 1.2590 O 0 0 -3.3476 1.7719 -0.9250 O 0 0 -0.9953 3.9437 0.5254 O 0 0 0.2905 1.6717 0.2272 O 0 0 1.0454 2.7358 4.8547 O 0 0 -0.8015 0.9474 4.3251 O 0 0 1.5601 0.9218 3.1606 O 0 0 -0.6055 -3.6103 -2.4492 O 0 0 -3.0374 -3.2018 -0.5980 O 0 0 4.5491 -0.5566 1.7597 H 0 0 0.4021 -0.9305 -3.1477 H 0 0 4.2138 2.0376 -2.8990 H 0 0 5.4638 2.3191 -1.7098 H 0 0 -1.1793 -3.0838 1.8038 H 0 0 -1.3994 -4.3208 -0.1359 H 0 0 1.1182 -3.2342 -0.5660 H 0 0 -1.3049 -1.7976 -1.8284 H 0 0 -3.1206 -1.6096 1.6508 H 0 0 -1.6766 -0.6601 2.0747 H 0 0 -5.1740 0.3783 0.8291 H 0 0 -0.2727 4.5197 0.1967 H 0 0 1.3043 2.3652 5.7251 H 0 0 1.3680 0.2033 2.5207 H 0 0 -0.1753 -4.3985 -2.0764 H 0 0 -3.5236 -3.5551 0.1664 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 25 > 1.78805 > -13.57505 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.8361 1.2241 -1.8062 N 0 0 4.2889 -0.0004 -1.6266 C 0 0 4.1903 2.3100 -1.2931 C 0 0 3.1508 -0.3288 -0.9865 N 0 0 2.9879 2.0754 -0.6074 C 0 0 2.5439 0.7644 -0.4989 C 0 0 2.1149 2.9362 0.0124 N 0 0 1.1597 2.1678 0.4879 C 0 0 1.3711 0.8423 0.2028 N 0 0 4.7081 3.5820 -1.4505 N 0 0 8.4983 -2.9518 -1.8188 P 0 0 6.9341 -3.1609 -2.1580 O 0 0 5.7272 -3.7694 -1.2769 P 0 0 4.4643 -3.7805 -2.2807 O 0 0 2.9697 -4.3643 -2.1064 P 0 0 0.4762 -2.5320 0.3409 C 0 0 3 0 0 0 0.4996 -1.2795 -0.3656 O 0 0 1.2410 -2.2693 1.6347 C 0 0 3 0 0 0 0.4782 -0.2277 0.6144 C 0 0 3 0 0 0 0.8393 -0.8440 1.9693 C 0 0 3 0 0 0 0.9847 -3.6448 -0.5653 C 0 0 2.3190 -3.3960 -0.9861 O 0 0 2.2372 -3.9044 -3.4732 O 0 0 2.8896 -5.8331 -1.8097 O 0 0 6.1131 -5.3329 -1.1344 O 0 0 5.4867 -3.0661 0.0270 O 0 0 8.4849 -1.7934 -0.6909 O 0 0 9.2400 -4.1970 -1.4325 O 0 0 9.0670 -2.1893 -3.1253 O 0 0 -0.3243 -0.8740 2.7926 O 0 0 2.6490 -2.3332 1.4628 O 0 0 4.8430 -0.8260 -2.0587 H 0 0 0.2969 2.5097 1.0437 H 0 0 5.5762 3.7098 -1.9525 H 0 0 4.2262 4.3856 -1.0710 H 0 0 -0.5760 -2.7346 0.5811 H 0 0 0.9663 -2.9909 2.4101 H 0 0 -0.5364 0.1896 0.6134 H 0 0 1.6189 -0.2940 2.5070 H 0 0 0.9534 -4.6055 -0.0415 H 0 0 0.3531 -3.7078 -1.4579 H 0 0 2.4119 -4.4078 -4.2966 H 0 0 6.2853 -5.8544 -1.9471 H 0 0 9.3288 -1.5455 -0.2569 H 0 0 9.2541 -2.7111 -3.9344 H 0 0 -0.5812 0.0478 2.9666 H 0 0 2.8861 -1.7932 0.6903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 26 > 1.8236 > -13.5395 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7774 -4.3399 1.6952 N 0 0 -2.6024 -3.2776 1.5389 C 0 0 -0.4305 -4.1244 1.7273 C 0 0 -2.2833 -1.9762 1.4014 N 0 0 0.0082 -2.7977 1.5939 C 0 0 -0.9523 -1.8090 1.4362 C 0 0 1.2693 -2.2507 1.5862 N 0 0 1.0808 -0.9576 1.4307 C 0 0 -0.2474 -0.6412 1.3242 N 0 0 0.4516 -5.1768 1.8853 N 0 0 -0.0844 -2.3585 -2.8227 P 0 0 -0.1471 -0.7467 -2.7902 O 0 0 0.9329 0.3635 -3.2432 P 0 0 0.1451 1.7677 -3.1339 O 0 0 0.6640 3.2938 -3.0444 P 0 0 0.3183 2.6579 0.5981 C 0 0 3 0 0 0 -0.0799 1.3625 0.1115 O 0 0 -0.5641 2.9317 1.8059 C 0 0 3 0 0 0 -0.8075 0.6855 1.1522 C 0 0 3 0 0 0 -0.7149 1.5499 2.4025 C 0 0 3 0 0 0 0.1403 3.6894 -0.5056 C 0 0 1.1323 3.4839 -1.5080 O 0 0 2.0598 3.2767 -3.8614 O 0 0 -0.3194 4.3168 -3.5364 O 0 0 1.9753 0.4051 -2.0084 O 0 0 1.5667 0.1117 -4.5804 O 0 0 1.2098 -2.7196 -1.9245 O 0 0 -0.0601 -2.9600 -4.1978 O 0 0 -1.3235 -2.8389 -1.9053 O 0 0 -1.8941 1.4647 3.1833 O 0 0 0.0367 3.8418 2.7080 O 0 0 -3.6623 -3.5073 1.5220 H 0 0 1.8625 -0.2115 1.3867 H 0 0 0.0955 -6.1184 1.9786 H 0 0 1.4492 -5.0144 1.9053 H 0 0 1.3774 2.5907 0.8764 H 0 0 -1.5417 3.3362 1.5173 H 0 0 -1.8427 0.5734 0.8093 H 0 0 0.1387 1.2989 3.0433 H 0 0 0.2732 4.7039 -0.1178 H 0 0 -0.8584 3.6105 -0.9494 H 0 0 2.7575 2.6399 -3.5975 H 0 0 1.6321 0.5744 -1.1058 H 0 0 1.2700 -2.3649 -1.0130 H 0 0 -2.2251 -2.8454 -2.2910 H 0 0 -1.9919 0.5386 3.4632 H 0 0 0.9040 3.4868 2.9671 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 27 > 1.86298 > -13.50012 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6069 -1.0636 -3.3723 N 0 0 -2.9116 0.1084 -2.7665 C 0 0 -1.8736 -1.9854 -2.6838 C 0 0 -2.5858 0.5256 -1.5281 N 0 0 -1.4882 -1.6492 -1.3773 C 0 0 -1.8716 -0.4113 -0.8848 C 0 0 -0.7632 -2.3366 -0.4368 N 0 0 -0.7038 -1.5335 0.6046 C 0 0 -1.3582 -0.3526 0.3868 N 0 0 -1.5295 -3.1932 -3.2611 N 0 0 1.2646 0.9286 -3.0032 P 0 0 1.6929 -0.4703 -2.3211 O 0 0 2.8182 -0.7996 -1.2101 P 0 0 2.2931 -0.0161 0.0987 O 0 0 2.9302 0.1386 1.5733 P 0 0 -0.0300 2.4489 2.0691 C 0 0 3 0 0 0 -0.4998 1.7517 0.8933 O 0 0 -0.8481 1.9163 3.2424 C 0 0 3 0 0 0 -1.4868 0.7804 1.2803 C 0 0 3 0 0 0 -1.2692 0.5385 2.7685 C 0 0 3 0 0 0 1.4787 2.2360 2.1778 C 0 0 1.7863 0.8744 2.4453 O 0 0 2.9229 -1.3717 2.1506 O 0 0 4.2762 0.8031 1.6063 O 0 0 2.5456 -2.3540 -0.8608 O 0 0 4.2236 -0.4823 -1.6280 O 0 0 2.5995 1.4017 -3.7817 O 0 0 0.7057 1.9406 -2.0464 O 0 0 0.2613 0.5084 -4.1967 O 0 0 -2.4366 0.0812 3.4213 O 0 0 -1.9956 2.7548 3.3896 O 0 0 -3.4950 0.8040 -3.3601 H 0 0 -0.1950 -1.7686 1.5277 H 0 0 -1.8223 -3.3968 -4.2069 H 0 0 -0.9822 -3.8719 -2.7492 H 0 0 -0.2206 3.5155 1.9027 H 0 0 -0.3135 1.9159 4.1966 H 0 0 -2.4823 1.2096 1.1072 H 0 0 -0.4604 -0.1689 2.9700 H 0 0 1.8883 2.8369 2.9956 H 0 0 1.9643 2.5458 1.2457 H 0 0 2.0808 -1.8737 2.1594 H 0 0 3.1687 -2.8219 -0.2650 H 0 0 3.0193 0.7858 -4.4193 H 0 0 -0.2259 1.2115 -4.6766 H 0 0 -2.6909 -0.7618 3.0085 H 0 0 -2.5645 2.3467 4.0646 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 28 > 1.97579 > -13.38731 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6710 0.2463 5.2011 N 0 0 0.6990 -0.2458 4.3970 C 0 0 2.8834 0.5491 4.6532 C 0 0 0.7460 -0.4956 3.0741 N 0 0 3.0369 0.3249 3.2761 C 0 0 1.9530 -0.1856 2.5760 C 0 0 4.1056 0.5231 2.4351 N 0 0 3.6814 0.1450 1.2485 C 0 0 2.3845 -0.2961 1.2817 N 0 0 3.9069 1.0549 5.4327 N 0 0 0.4637 3.7022 -0.1707 P 0 0 -0.3897 2.3343 -0.1765 O 0 0 -1.8430 1.9924 -0.7887 P 0 0 -1.6170 2.0903 -2.3841 O 0 0 -1.4405 0.9923 -3.5523 P 0 0 1.9309 -0.2930 -2.1145 C 0 0 3 0 0 0 1.5945 0.2800 -0.8402 O 0 0 1.7431 -1.7950 -1.9609 C 0 0 3 0 0 0 1.6070 -0.7609 0.1504 C 0 0 3 0 0 0 2.1587 -2.0118 -0.5208 C 0 0 3 0 0 0 1.0780 0.3573 -3.1959 C 0 0 -0.2864 -0.0100 -3.0302 O 0 0 -2.7861 0.1016 -3.4357 O 0 0 -1.2103 1.5702 -4.9192 O 0 0 -1.9972 0.4079 -0.5060 O 0 0 -2.9667 2.8373 -0.2651 O 0 0 1.8621 3.2764 0.5195 O 0 0 -0.2141 4.8687 0.4870 O 0 0 0.8721 3.9481 -1.7140 O 0 0 1.5626 -3.1756 0.0252 O 0 0 2.5749 -2.4994 -2.8639 O 0 0 -0.2437 -0.4677 4.8856 H 0 0 4.2636 0.1705 0.3374 H 0 0 3.7566 1.2016 6.4216 H 0 0 4.8046 1.2784 5.0248 H 0 0 2.9832 -0.0515 -2.3118 H 0 0 0.7076 -2.1161 -2.1198 H 0 0 0.5740 -0.9090 0.4857 H 0 0 3.2465 -2.1092 -0.4284 H 0 0 1.3987 0.0282 -4.1890 H 0 0 1.1645 1.4472 -3.1366 H 0 0 -3.0086 -0.3087 -2.5730 H 0 0 -2.2347 0.1084 0.3972 H 0 0 2.3725 2.5339 0.1325 H 0 0 0.2077 4.3321 -2.3248 H 0 0 1.8624 -3.9339 -0.5045 H 0 0 2.5014 -3.4455 -2.6524 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 29 > 1.98187 > -13.38123 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5056 1.9910 -1.2001 N 0 0 1.2244 1.5894 -1.0305 C 0 0 3.5013 1.0658 -1.0883 C 0 0 0.7582 0.3584 -0.7477 N 0 0 3.1193 -0.2547 -0.8041 C 0 0 1.7664 -0.5219 -0.6494 C 0 0 3.8600 -1.4005 -0.6429 N 0 0 2.9778 -2.3458 -0.4005 C 0 0 1.6942 -1.8641 -0.3891 N 0 0 4.8254 1.4265 -1.2549 N 0 0 0.3048 2.2341 3.0950 P 0 0 -1.1508 2.8294 2.7341 O 0 0 -1.9088 3.0584 1.3285 P 0 0 -2.0075 1.5905 0.6712 O 0 0 -2.7871 1.0398 -0.6296 P 0 0 -1.7035 -2.5141 0.5293 C 0 0 3 0 0 0 -0.3822 -1.9660 0.7272 O 0 0 -1.6498 -3.3860 -0.7326 C 0 0 3 0 0 0 0.5193 -2.6696 -0.1376 C 0 0 3 0 0 0 -0.3020 -3.0725 -1.3568 C 0 0 3 0 0 0 -2.6940 -1.3564 0.4670 C 0 0 -2.4295 -0.5378 -0.6649 O 0 0 -4.3440 1.0760 -0.1931 O 0 0 -2.4796 1.7667 -1.9060 O 0 0 -3.4290 3.3798 1.7752 O 0 0 -1.2894 4.1011 0.4445 O 0 0 0.2558 0.7189 2.5358 O 0 0 0.6700 2.3500 4.5464 O 0 0 1.3215 2.9841 2.0890 O 0 0 -0.4505 -2.0070 -2.2864 O 0 0 -1.6512 -4.7599 -0.3473 O 0 0 0.4743 2.3652 -1.1347 H 0 0 3.2077 -3.3881 -0.2256 H 0 0 5.5615 0.7383 -1.1744 H 0 0 5.0594 2.3880 -1.4611 H 0 0 -1.9332 -3.1184 1.4150 H 0 0 -2.4958 -3.2229 -1.4077 H 0 0 0.8430 -3.5634 0.4120 H 0 0 0.1499 -3.9185 -1.8840 H 0 0 -3.7184 -1.7326 0.3854 H 0 0 -2.6138 -0.7566 1.3794 H 0 0 -4.8235 1.9312 -0.2227 H 0 0 -3.8962 2.7424 2.3561 H 0 0 0.0087 0.5655 1.5991 H 0 0 2.2867 2.8627 2.2120 H 0 0 -0.8179 -1.2397 -1.8157 H 0 0 -2.5080 -4.9417 0.0756 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 30 > 2.13497 > -13.22813 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.1143 2.4740 2.3042 N 0 0 -0.3386 1.3678 2.3735 C 0 0 -0.9585 3.3155 1.2430 C 0 0 0.6076 0.9481 1.5133 N 0 0 0.0137 2.9722 0.2903 C 0 0 0.7375 1.8035 0.4874 C 0 0 0.4122 3.6017 -0.8632 N 0 0 1.3623 2.8383 -1.3560 C 0 0 1.5964 1.7323 -0.5768 N 0 0 -1.7315 4.4551 1.1240 N 0 0 -3.9944 0.5648 -0.5012 P 0 0 -3.7957 -0.9459 -1.0335 O 0 0 -2.4739 -1.8528 -1.2179 P 0 0 -1.8809 -2.0279 0.2721 O 0 0 -0.5714 -2.8031 0.8094 P 0 0 3.0216 -1.4426 -0.0798 C 0 0 3 0 0 0 2.9124 -0.0487 0.2772 O 0 0 2.9180 -1.5055 -1.6003 C 0 0 3 0 0 0 2.5867 0.7152 -0.8951 C 0 0 3 0 0 0 2.1094 -0.2746 -1.9440 C 0 0 3 0 0 0 1.9838 -2.2411 0.7094 C 0 0 0.6674 -1.9041 0.2925 O 0 0 -0.6142 -2.5336 2.4033 O 0 0 -0.5097 -4.2536 0.4268 O 0 0 -3.0691 -3.3158 -1.5627 O 0 0 -1.4958 -1.3290 -2.2282 O 0 0 -2.8990 1.4192 -1.3268 O 0 0 -5.4016 1.0748 -0.6147 O 0 0 -3.4131 0.5495 1.0053 O 0 0 2.4054 0.1896 -3.2501 O 0 0 2.3090 -2.6940 -2.0648 O 0 0 -0.5038 0.7357 3.2391 H 0 0 1.9119 3.0297 -2.2677 H 0 0 -1.6145 5.0780 0.3363 H 0 0 -2.4211 4.6676 1.8318 H 0 0 4.0156 -1.7790 0.2371 H 0 0 3.9178 -1.4427 -2.0477 H 0 0 3.4937 1.2458 -1.2114 H 0 0 1.0329 -0.4631 -1.8855 H 0 0 2.0670 -2.0116 1.7768 H 0 0 2.1422 -3.3150 0.5665 H 0 0 -0.6780 -1.6101 2.7259 H 0 0 -3.7183 -3.7195 -0.9483 H 0 0 -1.9591 1.1401 -1.2980 H 0 0 -3.5431 1.3398 1.5716 H 0 0 2.1561 -0.5135 -3.8737 H 0 0 2.2122 -2.6174 -3.0292 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 31 > 2.17349 > -13.18961 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.0151 3.9593 -1.2465 N 0 0 -0.0025 2.8880 -0.4195 C 0 0 -0.0624 3.7489 -2.5924 C 0 0 -0.0895 1.5823 -0.7360 N 0 0 -0.1541 2.4176 -3.0280 C 0 0 -0.1594 1.4178 -2.0657 C 0 0 -0.2470 1.8764 -4.2879 N 0 0 -0.3077 0.5759 -4.0977 C 0 0 -0.2527 0.2465 -2.7688 N 0 0 -0.0504 4.8109 -3.4771 N 0 0 -1.7407 1.3946 3.1531 P 0 0 -0.6367 0.2309 2.9982 O 0 0 0.2876 -0.5285 4.0805 P 0 0 1.2568 -1.4348 3.1622 O 0 0 2.4519 -1.0669 2.1419 P 0 0 0.1723 -1.7895 -0.0673 C 0 0 3 0 0 0 0.7505 -1.2710 -1.2777 O 0 0 -1.1534 -2.4097 -0.4768 C 0 0 3 0 0 0 -0.3015 -1.1064 -2.2460 C 0 0 3 0 0 0 -1.6140 -1.4516 -1.5535 C 0 0 3 0 0 0 1.1296 -2.7807 0.5795 C 0 0 2.3613 -2.1782 0.9689 O 0 0 1.9602 0.2947 1.4206 O 0 0 3.8091 -0.9545 2.7742 O 0 0 1.2658 0.6320 4.6362 O 0 0 -0.4604 -1.2880 5.1360 O 0 0 -2.8809 0.7237 4.0811 O 0 0 -1.1993 2.6979 3.6634 O 0 0 -2.4400 1.4820 1.6996 O 0 0 -2.5179 -2.0886 -2.4397 O 0 0 -2.0740 -2.4451 0.5976 O 0 0 0.0617 3.1130 0.6397 H 0 0 -0.3915 -0.1687 -4.8778 H 0 0 0.0161 5.7553 -3.1228 H 0 0 -0.1078 4.6526 -4.4740 H 0 0 -0.0041 -0.9449 0.6046 H 0 0 -1.0394 -3.4238 -0.8785 H 0 0 -0.0912 -1.7890 -3.0784 H 0 0 -2.1199 -0.5816 -1.1181 H 0 0 1.3887 -3.5696 -0.1349 H 0 0 0.6782 -3.2611 1.4532 H 0 0 2.0786 1.1480 1.8893 H 0 0 0.9176 1.2696 5.2952 H 0 0 -3.2734 -0.1316 3.8049 H 0 0 -3.0708 2.2111 1.5197 H 0 0 -2.7130 -1.4616 -3.1569 H 0 0 -1.6958 -3.0127 1.2903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 32 > 2.23213 > -13.13097 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1401 -4.7820 1.5767 N 0 0 0.9829 -4.2161 1.1599 C 0 0 3.1842 -3.9697 1.9114 C 0 0 0.6879 -2.9099 1.0180 N 0 0 2.9799 -2.5856 1.7965 C 0 0 1.7398 -2.1472 1.3545 C 0 0 3.8079 -1.5174 2.0462 N 0 0 3.0896 -0.4524 1.7604 C 0 0 1.8293 -0.7813 1.3373 N 0 0 4.3846 -4.5024 2.3426 N 0 0 -4.0242 0.3775 -0.3978 P 0 0 -2.7190 -0.2717 -1.0895 O 0 0 -2.3573 -0.5057 -2.6460 P 0 0 -2.2685 0.9737 -3.2844 O 0 0 -1.2242 2.1890 -3.0950 P 0 0 0.7935 2.3704 0.2439 C 0 0 3 0 0 0 1.3253 1.0577 -0.0236 O 0 0 -0.2627 2.2023 1.3309 C 0 0 3 0 0 0 0.7850 0.1409 0.9406 C 0 0 3 0 0 0 0.2331 0.9845 2.0779 C 0 0 3 0 0 0 0.2520 2.9483 -1.0583 C 0 0 -0.7792 2.0998 -1.5469 O 0 0 0.0792 1.6894 -3.9126 O 0 0 -1.7496 3.5267 -3.5289 O 0 0 -0.8242 -1.0164 -2.5964 O 0 0 -3.2956 -1.4355 -3.3595 O 0 0 -3.7502 0.1966 1.1848 O 0 0 -5.3334 -0.1935 -0.8593 O 0 0 -3.8715 1.9694 -0.6257 O 0 0 -0.8347 0.3326 2.7413 O 0 0 -0.3153 3.3322 2.1838 O 0 0 0.1885 -4.9097 0.9070 H 0 0 3.4269 0.5722 1.8419 H 0 0 4.4890 -5.5057 2.4106 H 0 0 5.1576 -3.9001 2.5912 H 0 0 1.6211 2.9982 0.5953 H 0 0 -1.2680 2.0323 0.9313 H 0 0 -0.0076 -0.4345 0.4471 H 0 0 0.9884 1.2611 2.8226 H 0 0 1.0521 2.9991 -1.8043 H 0 0 -0.1589 3.9506 -0.9045 H 0 0 0.4654 0.8117 -3.7077 H 0 0 -0.1666 -0.4927 -2.0915 H 0 0 -2.9195 0.5464 1.5700 H 0 0 -4.1192 2.3489 -1.4953 H 0 0 -0.4800 -0.4837 3.1327 H 0 0 -0.5528 4.1005 1.6371 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 33 > 2.28616 > -13.07694 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3194 -0.4044 -3.2139 N 0 0 -4.6648 0.4945 -2.2621 C 0 0 -3.0995 -1.0103 -3.1324 C 0 0 -3.9542 0.9050 -1.1942 N 0 0 -2.2786 -0.6513 -2.0519 C 0 0 -2.7628 0.2883 -1.1533 C 0 0 -1.0220 -1.0690 -1.6837 N 0 0 -0.7476 -0.3999 -0.5840 C 0 0 -1.7671 0.4420 -0.2264 N 0 0 -2.7030 -1.9355 -4.0795 N 0 0 -0.9453 5.3736 8.7861 P 0 0 -0.0597 5.3401 7.4390 O 0 0 -0.4840 5.4592 5.8868 P 0 0 0.8749 5.1704 5.0663 O 0 0 1.8890 3.9141 5.0697 P 0 0 -0.0822 1.7214 2.4508 C 0 0 3 0 0 0 -0.5117 1.9278 1.0960 O 0 0 -1.3391 1.3877 3.2407 C 0 0 3 0 0 0 -1.8047 1.3165 0.9312 C 0 0 3 0 0 0 -2.1273 0.5861 2.2284 C 0 0 3 0 0 0 0.6495 2.9598 2.9474 C 0 0 1.1339 2.7346 4.2619 O 0 0 3.0804 4.3901 4.0844 O 0 0 2.3612 3.5140 6.4383 O 0 0 -1.3794 4.1374 5.6358 O 0 0 -1.1658 6.7465 5.5247 O 0 0 0.1598 5.3579 9.9661 O 0 0 -1.9750 4.2872 8.8956 O 0 0 -1.5420 6.8731 8.8559 O 0 0 -3.5131 0.6311 2.5206 O 0 0 -1.0579 0.6161 4.3926 O 0 0 -5.6457 0.9431 -2.3771 H 0 0 0.1652 -0.4866 -0.0104 H 0 0 -3.3236 -2.1659 -4.8434 H 0 0 -1.7989 -2.3837 -4.0169 H 0 0 0.6085 0.8679 2.4676 H 0 0 -1.8953 2.2828 3.5427 H 0 0 -2.5222 2.1185 0.7216 H 0 0 -1.8122 -0.4643 2.2243 H 0 0 -0.0133 3.8320 2.9355 H 0 0 1.4892 3.1813 2.2804 H 0 0 2.8599 4.7234 3.1890 H 0 0 -1.0026 3.2597 5.8581 H 0 0 0.8594 6.0454 9.9693 H 0 0 -2.3186 7.1001 8.3013 H 0 0 -3.9787 0.1819 1.7947 H 0 0 -0.4597 1.1371 4.9548 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 34 > 2.32348 > -13.03962 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3747 5.3763 -0.9205 N 0 0 1.4992 4.5673 -0.2787 C 0 0 3.2659 4.8178 -1.7892 C 0 0 1.3660 3.2301 -0.3689 N 0 0 3.2085 3.4258 -1.9574 C 0 0 2.2596 2.7208 -1.2314 C 0 0 3.9491 2.5737 -2.7381 N 0 0 3.4667 1.3754 -2.4883 C 0 0 2.4406 1.4075 -1.5818 N 0 0 4.1821 5.6009 -2.4660 N 0 0 6.7550 1.7668 -0.2041 P 0 0 6.6303 0.5408 -1.2467 O 0 0 7.6950 -0.0794 -2.2909 P 0 0 6.8565 -1.2352 -3.0468 O 0 0 6.0571 -2.5070 -2.4512 P 0 0 2.4696 -1.9285 -1.0256 C 0 0 3 0 0 0 2.6159 -0.6245 -0.4330 O 0 0 1.8238 -1.6987 -2.3852 C 0 0 3 0 0 0 1.6878 0.2784 -1.0668 C 0 0 3 0 0 0 0.8944 -0.5413 -2.0849 C 0 0 3 0 0 0 3.8224 -2.6252 -1.0791 C 0 0 4.7348 -1.8283 -1.8205 O 0 0 5.5005 -3.2496 -3.7752 O 0 0 6.8450 -3.3767 -1.5165 O 0 0 7.8367 1.0749 -3.4132 O 0 0 8.9875 -0.5281 -1.6755 O 0 0 6.7684 3.0766 -1.1498 O 0 0 7.8955 1.6640 0.7649 O 0 0 5.2923 1.8173 0.4822 O 0 0 0.5411 0.1712 -3.2532 O 0 0 1.1228 -2.8439 -2.8375 O 0 0 0.8140 5.0646 0.3993 H 0 0 3.8276 0.4615 -2.9360 H 0 0 4.8432 5.1835 -3.1070 H 0 0 4.1933 6.6005 -2.3157 H 0 0 1.8051 -2.5141 -0.3776 H 0 0 2.5460 -1.4296 -3.1617 H 0 0 1.0146 0.6556 -0.2894 H 0 0 -0.0312 -0.9162 -1.6302 H 0 0 4.2310 -2.7368 -0.0697 H 0 0 3.7308 -3.6147 -1.5386 H 0 0 6.1186 -3.7938 -4.3079 H 0 0 8.5101 0.9697 -4.1185 H 0 0 7.5950 3.3112 -1.6226 H 0 0 5.1397 2.4353 1.2283 H 0 0 -0.0034 0.9289 -2.9795 H 0 0 0.4707 -3.0908 -2.1600 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 35 > 2.34928 > -13.01382 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3911 3.5571 -2.3286 N 0 0 2.8440 2.3403 -2.0999 C 0 0 2.9357 4.6246 -1.6119 C 0 0 1.8724 2.0042 -1.2308 N 0 0 1.9154 4.3802 -0.6789 C 0 0 1.4497 3.0785 -0.5469 C 0 0 1.2521 5.2221 0.1805 N 0 0 0.4043 4.4511 0.8255 C 0 0 0.4856 3.1418 0.4228 N 0 0 3.4689 5.8858 -1.8028 N 0 0 -0.9734 -5.3836 2.3220 P 0 0 -2.3128 -5.1192 1.4639 O 0 0 -3.2954 -3.8401 1.4013 P 0 0 -2.5084 -2.7854 0.4665 O 0 0 -2.0902 -2.8136 -1.0924 P 0 0 -0.3843 -0.2228 0.5960 C 0 0 3 0 0 0 -0.5632 1.0695 -0.0136 O 0 0 0.6874 -0.0114 1.6589 C 0 0 3 0 0 0 -0.3118 2.0672 0.9906 C 0 0 3 0 0 0 0.3589 1.3736 2.1793 C 0 0 3 0 0 0 -0.0438 -1.2446 -0.4779 C 0 0 -1.1884 -1.4836 -1.2920 O 0 0 -1.0315 -4.0323 -1.1963 O 0 0 -3.2415 -2.9144 -2.0507 O 0 0 -4.5089 -4.3463 0.4600 O 0 0 -3.7210 -3.2978 2.7340 O 0 0 -0.4132 -6.8008 1.7862 O 0 0 -1.1734 -5.3326 3.8095 O 0 0 0.1061 -4.3176 1.7701 O 0 0 -0.5823 1.2547 3.2430 O 0 0 1.9913 0.0140 1.0929 O 0 0 3.2441 1.5283 -2.6973 H 0 0 -0.2842 4.7789 1.5927 H 0 0 4.2087 6.0187 -2.4787 H 0 0 3.1374 6.6733 -1.2623 H 0 0 -1.3411 -0.4713 1.0710 H 0 0 0.6559 -0.7867 2.4314 H 0 0 -1.2818 2.5015 1.2619 H 0 0 1.2347 1.9090 2.5615 H 0 0 0.7405 -0.8700 -1.1433 H 0 0 0.2989 -2.1804 -0.0304 H 0 0 -1.3718 -4.9508 -1.2481 H 0 0 -5.2018 -4.9219 0.8488 H 0 0 -0.2336 -6.9089 0.8280 H 0 0 0.3181 -4.3141 0.8127 H 0 0 -0.8070 2.1554 3.5331 H 0 0 2.2149 -0.8936 0.8261 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 36 > 2.41934 > -12.94376 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1104 4.2644 2.5863 N 0 0 0.6483 3.1905 2.9093 C 0 0 -0.3606 4.5172 1.2691 C 0 0 1.2231 2.2890 2.0905 N 0 0 0.1953 3.6334 0.3313 C 0 0 0.9548 2.5750 0.8067 C 0 0 0.1308 3.6003 -1.0396 N 0 0 0.8274 2.5398 -1.3907 C 0 0 1.3579 1.8883 -0.3110 N 0 0 -1.1324 5.5995 0.8899 N 0 0 -2.6327 0.2847 0.1017 P 0 0 -2.4064 -1.2885 -0.1698 O 0 0 -2.8884 -2.6076 0.6228 P 0 0 -2.1585 -3.8093 -0.1689 O 0 0 -0.6754 -4.4417 -0.1239 P 0 0 1.7596 -1.5023 -0.9732 C 0 0 3 0 0 0 1.2746 -0.4325 -0.1422 O 0 0 2.3639 -0.8026 -2.1813 C 0 0 3 0 0 0 2.1675 0.6857 -0.3035 C 0 0 3 0 0 0 3.0221 0.4111 -1.5496 C 0 0 3 0 0 0 0.6252 -2.4689 -1.2735 C 0 0 0.3175 -3.1671 -0.0706 O 0 0 -0.5724 -5.0353 1.3782 O 0 0 -0.3768 -5.4444 -1.2004 O 0 0 -2.0942 -2.5242 2.0279 O 0 0 -4.3756 -2.7635 0.7479 O 0 0 -4.2121 0.4044 0.4216 O 0 0 -2.1566 1.1698 -1.0126 O 0 0 -1.9310 0.5657 1.5289 O 0 0 4.3406 0.0494 -1.1397 O 0 0 1.3386 -0.3905 -3.0752 O 0 0 0.8138 3.0368 3.9701 H 0 0 0.9699 2.2081 -2.4092 H 0 0 -1.3191 5.7824 -0.0867 H 0 0 -1.5162 6.2122 1.5965 H 0 0 2.5423 -2.0130 -0.3966 H 0 0 3.0568 -1.4578 -2.7187 H 0 0 2.8007 0.7328 0.5909 H 0 0 3.1133 1.2628 -2.2296 H 0 0 0.9314 -3.1922 -2.0356 H 0 0 -0.2756 -1.9465 -1.6071 H 0 0 -0.9968 -5.8971 1.5759 H 0 0 -2.4215 -1.9130 2.7216 H 0 0 -4.5961 -0.1501 1.1335 H 0 0 -1.8373 1.4925 1.8359 H 0 0 4.7322 0.8262 -0.7048 H 0 0 1.7650 0.0917 -3.8040 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 37 > 2.4248 > -12.9383 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8623 -2.8228 -1.6595 N 0 0 -0.3332 -2.2667 -0.5452 C 0 0 -1.8763 -2.1710 -2.2969 C 0 0 -0.6655 -1.1099 0.0579 N 0 0 -2.3019 -0.9533 -1.7436 C 0 0 -1.6646 -0.4998 -0.5965 C 0 0 -3.2794 -0.0720 -2.1359 N 0 0 -3.2392 0.8976 -1.2484 C 0 0 -2.2736 0.6887 -0.2968 N 0 0 -2.4493 -2.6978 -3.4390 N 0 0 1.5623 1.0763 -3.0438 P 0 0 3.0724 0.8658 -2.5244 O 0 0 3.7198 -0.0382 -1.3573 P 0 0 2.7735 0.1946 -0.0709 O 0 0 2.8780 -0.3776 1.4363 P 0 0 -0.2453 1.7208 2.3202 C 0 0 3 0 0 0 -0.5722 1.7778 0.9209 O 0 0 -1.2525 0.7400 2.8965 C 0 0 3 0 0 0 -1.9980 1.5987 0.7995 C 0 0 3 0 0 0 -2.5220 1.1292 2.1591 C 0 0 3 0 0 0 1.2200 1.3491 2.4996 C 0 0 1.4491 0.0080 2.0871 O 0 0 2.7648 -1.9785 1.2410 O 0 0 4.0788 0.0741 2.2145 O 0 0 3.3852 -1.5544 -1.8066 O 0 0 5.1775 0.2230 -1.1110 O 0 0 1.7382 2.0051 -4.3561 O 0 0 0.6156 1.6412 -2.0260 O 0 0 1.1149 -0.3476 -3.6599 O 0 0 -3.1479 2.2303 2.8163 O 0 0 -1.3564 0.8501 4.3000 O 0 0 0.4656 -2.8311 -0.0777 H 0 0 -3.8784 1.7702 -1.2443 H 0 0 -2.1138 -3.5777 -3.8065 H 0 0 -3.2004 -2.2123 -3.9104 H 0 0 -0.3937 2.7249 2.7391 H 0 0 -0.9877 -0.2921 2.6437 H 0 0 -2.4160 2.5737 0.5211 H 0 0 -3.2507 0.3140 2.1141 H 0 0 1.5107 1.4303 3.5515 H 0 0 1.8489 2.0221 1.9065 H 0 0 3.5528 -2.4742 0.9324 H 0 0 2.4521 -1.8106 -1.9630 H 0 0 2.3332 1.7016 -5.0743 H 0 0 0.7760 -1.0421 -3.0570 H 0 0 -3.9333 2.4703 2.2953 H 0 0 -2.1028 0.2942 4.5816 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 38 > 2.48837 > -12.87473 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8670 5.4170 1.0986 N 0 0 1.9493 4.7317 1.5370 C 0 0 -0.0352 4.7754 0.3016 C 0 0 2.2895 3.4507 1.2968 N 0 0 0.2291 3.4334 -0.0116 C 0 0 1.3783 2.8571 0.5099 C 0 0 -0.4640 2.5251 -0.7724 N 0 0 0.2416 1.4169 -0.7079 C 0 0 1.3714 1.5655 0.0522 N 0 0 -1.1583 5.4295 -0.1689 N 0 0 -3.7393 1.1299 0.0099 P 0 0 -3.0330 -0.3157 -0.1025 O 0 0 -2.6276 -1.4063 1.0149 P 0 0 -1.9786 -2.6315 0.1909 O 0 0 -1.0337 -2.7092 -1.1147 P 0 0 2.2741 -1.7459 0.8125 C 0 0 3 0 0 0 1.7653 -0.4463 1.1841 O 0 0 3.3187 -1.5095 -0.2773 C 0 0 3 0 0 0 2.3658 0.5502 0.3403 C 0 0 3 0 0 0 2.9108 -0.1809 -0.8775 C 0 0 3 0 0 0 1.0930 -2.6456 0.4520 C 0 0 0.3897 -2.0993 -0.6542 O 0 0 -0.7446 -4.2926 -1.2770 O 0 0 -1.6056 -2.0622 -2.3430 O 0 0 -1.3704 -0.7276 1.7693 O 0 0 -3.7472 -1.8078 1.9311 O 0 0 -5.1692 0.8442 0.7058 O 0 0 -3.8224 1.8900 -1.2819 O 0 0 -2.9081 1.8905 1.1694 O 0 0 4.0149 0.4988 -1.4507 O 0 0 3.3560 -2.5402 -1.2448 O 0 0 2.6330 5.2908 2.1666 H 0 0 -0.0225 0.4868 -1.1900 H 0 0 -1.3147 6.3966 0.0801 H 0 0 -1.8262 4.9496 -0.7570 H 0 0 2.7630 -2.1696 1.6974 H 0 0 4.3166 -1.4393 0.1730 H 0 0 3.1754 1.0236 0.9084 H 0 0 2.1694 -0.3259 -1.6696 H 0 0 0.4099 -2.7163 1.3037 H 0 0 1.4357 -3.6535 0.1984 H 0 0 -1.4189 -4.8534 -1.7160 H 0 0 -0.5986 -0.4358 1.2404 H 0 0 -5.9074 0.5102 0.1531 H 0 0 -2.8212 1.4641 2.0483 H 0 0 4.6900 0.6217 -0.7620 H 0 0 3.9807 -2.2674 -1.9384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 39 > 2.54128 > -12.82182 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2440 2.9475 -0.7079 N 0 0 2.4051 2.8008 0.3450 C 0 0 3.2685 1.9773 -1.6672 C 0 0 1.5485 1.7946 0.6049 N 0 0 2.4105 0.8814 -1.4899 C 0 0 1.6051 0.8647 -0.3613 C 0 0 2.1959 -0.2418 -2.2512 N 0 0 1.2818 -0.9290 -1.5989 C 0 0 0.8917 -0.3024 -0.4464 N 0 0 4.1068 2.0830 -2.7609 N 0 0 2.8516 -9.8275 1.1031 P 0 0 1.8452 -8.5828 0.9035 O 0 0 1.6469 -7.5558 -0.3247 P 0 0 0.5494 -6.4987 0.2038 O 0 0 -1.0137 -6.6826 0.5676 P 0 0 -1.0678 -2.8444 0.8369 C 0 0 3 0 0 0 -0.9367 -1.7485 -0.0790 O 0 0 0.2187 -2.8500 1.6567 C 0 0 3 0 0 0 -0.0919 -0.7530 0.5254 C 0 0 3 0 0 0 0.5311 -1.3717 1.7805 C 0 0 3 0 0 0 -1.3659 -4.1199 0.0661 C 0 0 -1.5019 -5.1977 0.9790 O 0 0 -1.7097 -6.9503 -0.8676 O 0 0 -1.2851 -7.7391 1.5987 O 0 0 3.0164 -6.6966 -0.3306 O 0 0 1.3121 -8.2030 -1.6366 O 0 0 4.3081 -9.1356 1.2099 O 0 0 2.7360 -10.8925 0.0518 O 0 0 2.5638 -10.3399 2.6079 O 0 0 -0.1319 -0.8558 2.9320 O 0 0 1.2779 -3.5092 0.9738 O 0 0 2.4276 3.6021 1.0757 H 0 0 0.8752 -1.8788 -1.9186 H 0 0 4.7072 2.8909 -2.8544 H 0 0 4.1222 1.3632 -3.4708 H 0 0 -1.9108 -2.6141 1.5017 H 0 0 0.0778 -3.3486 2.6206 H 0 0 -0.7248 0.1121 0.7570 H 0 0 1.6018 -1.1682 1.8870 H 0 0 -2.3043 -4.0129 -0.4892 H 0 0 -0.5880 -4.3235 -0.6782 H 0 0 -2.6513 -7.2238 -0.8930 H 0 0 3.2927 -6.2415 0.4931 H 0 0 4.4495 -8.4301 1.8764 H 0 0 2.9784 -11.1752 2.9117 H 0 0 0.0568 0.0975 2.9722 H 0 0 1.3739 -3.1087 0.0943 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 40 > 2.56037 > -12.80273 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3386 5.7268 -1.8984 N 0 0 0.0012 4.7964 -2.8218 C 0 0 -0.6719 5.3124 -0.6420 C 0 0 0.0649 3.4579 -2.6849 N 0 0 -0.6397 3.9311 -0.3953 C 0 0 -0.2724 3.0937 -1.4380 C 0 0 -0.9130 3.2002 0.7352 N 0 0 -0.7136 1.9461 0.3888 C 0 0 -0.3186 1.8262 -0.9162 N 0 0 -1.0222 6.2249 0.3350 N 0 0 2.5177 1.2742 3.0610 P 0 0 1.0531 0.6439 3.3162 O 0 0 0.4808 -0.2073 4.5648 P 0 0 -0.9481 -0.7476 4.0446 O 0 0 -1.3896 -1.8048 2.9081 P 0 0 0.1156 -1.5305 -0.6945 C 0 0 3 0 0 0 -0.7804 -0.4770 -1.0963 O 0 0 1.4562 -0.8528 -0.4575 C 0 0 3 0 0 0 0.0024 0.6072 -1.6395 C 0 0 3 0 0 0 1.4651 0.1644 -1.5778 C 0 0 3 0 0 0 -0.4570 -2.2723 0.5052 C 0 0 -0.4460 -1.4308 1.6507 O 0 0 -0.7846 -3.2083 3.4382 O 0 0 -2.8604 -1.8297 2.6102 O 0 0 1.4100 -1.5300 4.5849 O 0 0 0.4251 0.5390 5.8656 O 0 0 2.7245 2.2876 4.3033 O 0 0 3.6258 0.2805 2.8748 O 0 0 2.2975 2.2769 1.8134 O 0 0 2.3832 1.2094 -1.3303 O 0 0 2.5353 -1.7594 -0.5805 O 0 0 0.2569 5.1833 -3.8025 H 0 0 -0.8359 1.0974 1.0454 H 0 0 -1.0300 7.2117 0.1162 H 0 0 -1.2657 5.9169 1.2666 H 0 0 0.1832 -2.2370 -1.5322 H 0 0 1.5281 -0.3547 0.5148 H 0 0 -0.3158 0.7558 -2.6774 H 0 0 1.7566 -0.3225 -2.5175 H 0 0 0.1416 -3.1610 0.7275 H 0 0 -1.4877 -2.5784 0.2992 H 0 0 -1.2616 -3.6904 4.1468 H 0 0 2.3049 -1.4744 4.9826 H 0 0 2.9906 1.9224 5.1736 H 0 0 2.2790 1.9107 0.9040 H 0 0 2.3181 1.8357 -2.0713 H 0 0 2.4366 -2.4286 0.1179 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 41 > 2.58315 > -12.77995 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9083 1.4042 -3.5956 N 0 0 -2.4587 0.2080 -3.1489 C 0 0 -2.1730 2.5219 -3.3277 C 0 0 -1.3429 -0.0624 -2.4456 N 0 0 -0.9875 2.3479 -2.5967 C 0 0 -0.6517 1.0613 -2.2005 C 0 0 -0.0395 3.2476 -2.1717 N 0 0 0.8529 2.5254 -1.5289 C 0 0 0.5246 1.1955 -1.5135 N 0 0 -2.5902 3.7656 -3.7632 N 0 0 1.0239 1.7627 3.3942 P 0 0 -0.4757 1.2863 3.7518 O 0 0 -1.6514 0.6546 2.8460 P 0 0 -1.1158 -0.8089 2.4236 O 0 0 -1.8325 -1.9748 1.5630 P 0 0 0.6651 -2.0377 -0.3407 C 0 0 3 0 0 0 0.4136 -0.6459 -0.0649 O 0 0 2.0275 -2.0740 -1.0184 C 0 0 3 0 0 0 1.2982 0.1559 -0.8642 C 0 0 3 0 0 0 2.0088 -0.7896 -1.8207 C 0 0 3 0 0 0 0.6219 -2.8265 0.9646 C 0 0 -0.7058 -3.1194 1.3929 O 0 0 -2.8586 -2.6316 2.6277 O 0 0 -2.4837 -1.5118 0.2925 O 0 0 -2.8189 0.3359 3.9179 O 0 0 -2.0846 1.5157 1.6951 O 0 0 1.7264 0.4331 2.8043 O 0 0 1.7554 2.3984 4.5404 O 0 0 0.8590 2.7133 2.0987 O 0 0 3.3166 -0.3413 -2.1312 O 0 0 2.1649 -3.1973 -1.8683 O 0 0 -3.0822 -0.6460 -3.3906 H 0 0 1.7468 2.9090 -1.0560 H 0 0 -2.0441 4.5924 -3.5627 H 0 0 -3.4518 3.8493 -4.2852 H 0 0 -0.1214 -2.3941 -1.0172 H 0 0 2.8543 -2.0755 -0.2978 H 0 0 2.0029 0.6489 -0.1837 H 0 0 1.4713 -0.9249 -2.7662 H 0 0 1.1192 -3.7932 0.8382 H 0 0 1.1272 -2.2912 1.7742 H 0 0 -3.5177 -3.2838 2.3081 H 0 0 -2.6077 -0.2238 4.6951 H 0 0 1.2975 -0.0307 2.0549 H 0 0 1.6362 3.2185 1.7785 H 0 0 3.8084 -0.2336 -1.2994 H 0 0 2.0905 -3.9946 -1.3170 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 42 > 2.60178 > -12.76132 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8233 -0.0483 -3.4920 N 0 0 -0.2883 0.1591 -2.2657 C 0 0 -2.1778 -0.1687 -3.6034 C 0 0 -0.9177 0.2718 -1.0809 N 0 0 -2.9289 -0.0673 -2.4222 C 0 0 -2.2452 0.1495 -1.2346 C 0 0 -4.2819 -0.1451 -2.1945 N 0 0 -4.4197 0.0215 -0.8966 C 0 0 -3.2154 0.2073 -0.2707 N 0 0 -2.7714 -0.3816 -4.8332 N 0 0 -6.9400 4.5593 5.7757 P 0 0 -6.1004 3.3849 6.4953 O 0 0 -4.8730 2.4824 5.9635 P 0 0 -3.6314 3.5077 5.8461 O 0 0 -2.0855 3.2416 5.4644 P 0 0 -1.1771 1.1836 2.3310 C 0 0 3 0 0 0 -2.1727 1.5445 1.3552 O 0 0 -1.6943 -0.0751 3.0149 C 0 0 3 0 0 0 -3.0416 0.4158 1.1534 C 0 0 3 0 0 0 -2.4168 -0.7667 1.8803 C 0 0 3 0 0 0 -0.9414 2.3565 3.2732 C 0 0 -2.1487 2.6570 3.9613 O 0 0 -1.4867 4.7316 5.2780 O 0 0 -1.3426 2.3878 6.4510 O 0 0 -4.4927 1.5736 7.2452 O 0 0 -5.1632 1.7038 4.7133 O 0 0 -7.8763 5.1375 6.9603 O 0 0 -7.6924 4.1384 4.5471 O 0 0 -5.8729 5.7477 5.5332 O 0 0 -3.4034 -1.6529 2.3789 O 0 0 -0.6363 -0.8750 3.5092 O 0 0 0.7923 0.2458 -2.2354 H 0 0 -5.3590 0.0172 -0.3606 H 0 0 -2.1958 -0.4480 -5.6616 H 0 0 -3.7751 -0.4729 -4.9138 H 0 0 -0.2443 0.9765 1.7917 H 0 0 -2.3856 0.1328 3.8399 H 0 0 -4.0221 0.6746 1.5722 H 0 0 -1.7190 -1.3427 1.2611 H 0 0 -0.6551 3.2496 2.7090 H 0 0 -0.1477 2.1193 3.9886 H 0 0 -1.9344 5.3466 4.6588 H 0 0 -4.2887 2.0167 8.0961 H 0 0 -7.4534 5.4467 7.7896 H 0 0 -5.2545 5.6811 4.7748 H 0 0 -3.8925 -2.0037 1.6152 H 0 0 -0.1682 -0.3551 4.1844 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 43 > 2.67561 > -12.68749 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.2375 -3.5630 2.6979 N 0 0 3.7968 -2.7761 1.6885 C 0 0 3.7639 -3.3398 3.9578 C 0 0 2.9174 -1.7580 1.7387 N 0 0 2.8422 -2.2940 4.1193 C 0 0 2.4764 -1.5721 2.9923 C 0 0 2.1923 -1.8155 5.2320 N 0 0 1.4446 -0.8263 4.7919 C 0 0 1.5750 -0.6445 3.4404 N 0 0 4.1830 -4.1194 5.0194 N 0 0 -5.7033 0.1407 -4.4389 P 0 0 -4.4196 0.6422 -3.6038 O 0 0 -4.0134 2.0794 -2.9945 P 0 0 -2.5353 1.8660 -2.3856 O 0 0 -1.1594 1.3370 -3.0422 P 0 0 0.6628 0.4679 0.3442 C 0 0 3 0 0 0 0.2887 -0.2833 1.5090 O 0 0 1.0806 1.8420 0.8497 C 0 0 3 0 0 0 0.8653 0.3536 2.6633 C 0 0 3 0 0 0 1.7468 1.4907 2.1622 C 0 0 3 0 0 0 -0.5016 0.4960 -0.6342 C 0 0 -0.1218 1.1914 -1.8110 O 0 0 -1.4955 -0.1846 -3.4746 O 0 0 -0.6524 2.1888 -4.1708 O 0 0 -3.7619 2.9974 -4.3010 O 0 0 -5.0052 2.6470 -2.0211 O 0 0 -6.9635 0.5985 -3.5353 O 0 0 -5.6967 -1.3205 -4.7817 O 0 0 -5.7864 1.1228 -5.7184 O 0 0 1.7230 2.5948 3.0500 O 0 0 1.9909 2.4807 -0.0251 O 0 0 4.2079 -2.9972 0.7095 H 0 0 0.7916 -0.2145 5.3996 H 0 0 4.8463 -4.8655 4.8604 H 0 0 3.8291 -3.9556 5.9523 H 0 0 1.5167 -0.0315 -0.1326 H 0 0 0.2242 2.5078 1.0133 H 0 0 0.0391 0.7263 3.2807 H 0 0 2.7926 1.1998 2.0086 H 0 0 -1.3722 0.9828 -0.1810 H 0 0 -0.7971 -0.5279 -0.8861 H 0 0 -1.8822 -0.7990 -2.8157 H 0 0 -3.1276 2.6910 -4.9835 H 0 0 -7.0478 1.5434 -3.2845 H 0 0 -5.1992 0.9537 -6.4858 H 0 0 2.0864 2.2926 3.8999 H 0 0 1.5439 2.5945 -0.8811 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 44 > 2.72003 > -12.64307 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4756 0.3349 4.9204 N 0 0 1.6258 0.3259 4.2057 C 0 0 -0.6883 -0.0021 4.2931 C 0 0 1.8076 0.0219 2.9061 N 0 0 -0.6074 -0.3390 2.9334 C 0 0 0.6401 -0.3016 2.3288 C 0 0 -1.5705 -0.7146 2.0289 N 0 0 -0.9241 -0.8983 0.8973 C 0 0 0.4171 -0.6567 1.0245 N 0 0 -1.8883 -0.0050 4.9789 N 0 0 -1.4144 2.9963 0.5580 P 0 0 -1.2436 2.1380 -0.7952 O 0 0 -2.2239 1.8692 -2.0473 P 0 0 -1.4288 0.7993 -2.9561 O 0 0 -0.0860 0.9558 -3.8388 P 0 0 1.3453 -1.4109 -2.2425 C 0 0 3 0 0 0 0.8123 -0.4804 -1.2843 O 0 0 1.6749 -2.6561 -1.4262 C 0 0 3 0 0 0 1.4311 -0.7268 -0.0133 C 0 0 3 0 0 0 2.1364 -2.0812 -0.0998 C 0 0 3 0 0 0 0.3265 -1.6216 -3.3560 C 0 0 0.3197 -0.5425 -4.2889 O 0 0 -0.6235 1.6181 -5.2135 O 0 0 1.0144 1.7389 -3.1819 O 0 0 -3.4285 0.9972 -1.4140 O 0 0 -2.6666 3.1028 -2.7785 O 0 0 -1.8592 4.4611 0.0378 O 0 0 -0.2075 3.0078 1.4506 O 0 0 -2.7542 2.4259 1.2570 O 0 0 3.5446 -1.8689 -0.1558 O 0 0 0.5271 -3.4718 -1.2247 O 0 0 2.5195 0.6014 4.7550 H 0 0 -1.3810 -1.1958 -0.0363 H 0 0 -1.9050 0.2465 5.9577 H 0 0 -2.7494 -0.2540 4.5113 H 0 0 2.2632 -0.9604 -2.6405 H 0 0 2.4344 -3.2665 -1.9244 H 0 0 2.1326 0.0961 0.1685 H 0 0 1.9271 -2.7399 0.7497 H 0 0 -0.6882 -1.7372 -2.9611 H 0 0 0.5764 -2.5206 -3.9280 H 0 0 -1.3443 1.1686 -5.7038 H 0 0 -3.2141 0.1724 -0.9291 H 0 0 -2.6462 4.5391 -0.5424 H 0 0 -2.7027 1.5940 1.7738 H 0 0 3.8112 -1.4676 0.6891 H 0 0 -0.1709 -2.9277 -0.8257 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 45 > 2.75709 > -12.60601 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.2035 3.7286 -3.7585 N 0 0 -0.5314 3.7593 -2.5836 C 0 0 -1.5809 2.5201 -4.2670 C 0 0 -0.1599 2.7294 -1.7996 N 0 0 -1.2397 1.3791 -3.5242 C 0 0 -0.5507 1.5617 -2.3342 C 0 0 -1.4615 0.0425 -3.7521 N 0 0 -0.9171 -0.5757 -2.7254 C 0 0 -0.3548 0.3000 -1.8353 N 0 0 -2.2687 2.4399 -5.4634 N 0 0 -2.8715 -6.5061 -2.7675 P 0 0 -1.4967 -7.3496 -2.6720 O 0 0 0.0182 -6.9403 -3.0516 P 0 0 0.4450 -5.9146 -1.8799 O 0 0 0.5623 -6.0881 -0.2787 P 0 0 0.6143 -2.2010 0.2009 C 0 0 3 0 0 0 -0.3353 -1.1373 0.0240 O 0 0 1.7410 -1.9268 -0.7853 C 0 0 3 0 0 0 0.3344 -0.0216 -0.5976 C 0 0 3 0 0 0 1.8034 -0.4151 -0.7442 C 0 0 3 0 0 0 -0.0683 -3.5445 -0.0073 C 0 0 0.8527 -4.5907 0.2606 O 0 0 -0.9524 -6.3902 0.2005 O 0 0 1.5706 -7.1044 0.1723 O 0 0 0.8647 -8.2751 -2.7120 O 0 0 0.2081 -6.4125 -4.4431 O 0 0 -3.9830 -7.5548 -2.2423 O 0 0 -2.8498 -5.1863 -2.0550 O 0 0 -3.1487 -6.4263 -4.3575 O 0 0 2.4214 0.1357 -1.8898 O 0 0 2.9543 -2.5156 -0.3568 O 0 0 -0.2562 4.7463 -2.2277 H 0 0 -0.9029 -1.6471 -2.5816 H 0 0 -2.4962 3.2866 -5.9669 H 0 0 -2.5479 1.5436 -5.8386 H 0 0 0.9962 -2.1515 1.2294 H 0 0 1.5124 -2.2907 -1.7936 H 0 0 0.2270 0.8417 0.0685 H 0 0 2.3697 -0.0838 0.1355 H 0 0 -0.9234 -3.6416 0.6704 H 0 0 -0.4565 -3.6259 -1.0281 H 0 0 -1.3117 -7.2961 0.0906 H 0 0 0.8525 -9.0192 -3.3509 H 0 0 -4.9062 -7.2455 -2.1240 H 0 0 -3.9003 -5.8861 -4.6816 H 0 0 3.3218 -0.2273 -1.9414 H 0 0 3.6503 -2.2339 -0.9744 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 46 > 2.80525 > -12.55785 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.7589 -2.5388 0.8352 N 0 0 3.5033 -1.2307 0.5983 C 0 0 2.7910 -3.2993 1.4238 C 0 0 2.3858 -0.5297 0.8672 N 0 0 1.5826 -2.6612 1.7448 C 0 0 1.4599 -1.3127 1.4418 C 0 0 0.4326 -3.1309 2.3328 N 0 0 -0.3732 -2.0920 2.3862 C 0 0 0.2016 -0.9672 1.8561 N 0 0 3.0055 -4.6393 1.6867 N 0 0 -3.7829 -1.4391 -1.7996 P 0 0 -3.8668 0.1475 -2.0769 O 0 0 -2.9168 1.1435 -2.9192 P 0 0 -1.4257 0.8258 -2.3957 O 0 0 0.0032 1.4850 -2.7506 P 0 0 0.2063 2.1662 0.4632 C 0 0 3 0 0 0 -0.2972 0.8176 0.4189 O 0 0 -0.0658 2.6475 1.8810 C 0 0 3 0 0 0 -0.4391 0.3302 1.7630 C 0 0 3 0 0 0 0.1507 1.3853 2.6865 C 0 0 3 0 0 0 -0.5004 3.0016 -0.5971 C 0 0 0.0798 2.8499 -1.8897 O 0 0 1.0598 0.4954 -2.0297 O 0 0 0.2538 1.6595 -4.2209 O 0 0 -2.9346 0.5199 -4.4108 O 0 0 -3.3159 2.5886 -2.8485 O 0 0 -2.4918 -1.5993 -0.8394 O 0 0 -3.7441 -2.2979 -3.0300 O 0 0 -5.0206 -1.7488 -0.8086 O 0 0 -0.5477 1.4482 3.9177 O 0 0 0.8400 3.6603 2.2778 O 0 0 4.3076 -0.6744 0.1291 H 0 0 -1.3754 -2.0962 2.7928 H 0 0 3.8897 -5.0619 1.4388 H 0 0 2.2856 -5.2012 2.1203 H 0 0 1.2830 2.1328 0.2563 H 0 0 -1.0892 3.0210 2.0091 H 0 0 -1.5100 0.1842 1.9499 H 0 0 1.2141 1.2326 2.9043 H 0 0 -0.4154 4.0658 -0.3557 H 0 0 -1.5653 2.7572 -0.6543 H 0 0 2.0131 0.5837 -2.2422 H 0 0 -2.6879 -0.4215 -4.5337 H 0 0 -2.4538 -1.0801 -0.0084 H 0 0 -5.9208 -1.8373 -1.1879 H 0 0 -0.4481 0.5846 4.3534 H 0 0 0.7091 4.4206 1.6864 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 47 > 2.83315 > -12.52995 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0636 -2.0661 -1.4568 N 0 0 5.1822 -2.6702 -2.2884 C 0 0 5.5873 -1.4231 -0.3515 C 0 0 3.8410 -2.7399 -2.1874 N 0 0 4.1978 -1.4352 -0.1541 C 0 0 3.4155 -2.0982 -1.0881 C 0 0 3.4121 -0.8901 0.8325 N 0 0 2.1784 -1.2128 0.5060 C 0 0 2.1273 -1.9521 -0.6452 N 0 0 6.4481 -0.7916 0.5265 N 0 0 -4.5661 4.2888 1.0389 P 0 0 -4.1706 2.8262 1.5959 O 0 0 -2.7518 2.0789 1.7774 P 0 0 -3.1709 0.5993 2.2729 O 0 0 -4.1143 -0.5282 1.6019 P 0 0 -1.2567 -2.1175 -0.5936 C 0 0 3 0 0 0 -0.0372 -2.8172 -0.3001 O 0 0 -0.8419 -0.9187 -1.4342 C 0 0 3 0 0 0 0.9435 -2.4797 -1.3032 C 0 0 3 0 0 0 0.2915 -1.4883 -2.2651 C 0 0 3 0 0 0 -1.9606 -1.7473 0.7040 C 0 0 -3.2172 -1.1558 0.4114 O 0 0 -4.1614 -1.6900 2.7267 O 0 0 -5.4639 -0.0288 1.1749 O 0 0 -2.2469 1.8396 0.2611 O 0 0 -1.7667 2.7767 2.6680 O 0 0 -3.6511 5.2904 1.9169 O 0 0 -6.0373 4.5819 1.0674 O 0 0 -3.8870 4.3383 -0.4266 O 0 0 -0.2023 -2.1919 -3.4037 O 0 0 -1.8901 -0.4045 -2.2273 O 0 0 5.6167 -3.1644 -3.1507 H 0 0 1.2950 -0.9378 1.0656 H 0 0 6.0921 -0.3142 1.3436 H 0 0 7.4432 -0.8068 0.3493 H 0 0 -1.9111 -2.7814 -1.1731 H 0 0 -0.4519 -0.1161 -0.7969 H 0 0 1.2332 -3.4132 -1.7991 H 0 0 0.9682 -0.7144 -2.6398 H 0 0 -1.3479 -1.0588 1.2960 H 0 0 -2.1166 -2.6456 1.3111 H 0 0 -4.7948 -2.4305 2.6153 H 0 0 -1.8530 2.5910 -0.2311 H 0 0 -3.7963 6.2571 1.8375 H 0 0 -4.0813 5.0999 -1.0133 H 0 0 -0.7722 -2.9171 -3.0979 H 0 0 -2.6057 -0.1344 -1.6268 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 48 > 2.8467 > -12.5164 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.4725 1.4449 -0.6559 N 0 0 5.7619 0.9248 -1.6848 C 0 0 5.9637 1.3491 0.6067 C 0 0 4.5712 0.2961 -1.6535 N 0 0 4.7211 0.7115 0.7485 C 0 0 4.1064 0.2271 -0.3965 C 0 0 3.9491 0.4526 1.8560 N 0 0 2.8896 -0.1787 1.3955 C 0 0 2.9351 -0.3356 0.0360 N 0 0 6.6556 1.8605 1.6887 N 0 0 -1.3779 1.5955 1.9051 P 0 0 -1.5998 0.5764 3.1360 O 0 0 -2.9286 -0.0832 3.7726 P 0 0 -3.4265 -1.1293 2.6484 O 0 0 -2.7383 -2.4092 1.9457 P 0 0 -0.0635 -2.1322 -0.4280 C 0 0 3 0 0 0 0.6541 -0.8987 -0.2043 O 0 0 0.8165 -2.9961 -1.3302 C 0 0 3 0 0 0 1.9561 -0.9933 -0.8045 C 0 0 3 0 0 0 2.2159 -2.4720 -1.0772 C 0 0 3 0 0 0 -0.3345 -2.7606 0.9357 C 0 0 -1.2298 -1.9125 1.6471 O 0 0 -2.5528 -3.4606 3.1604 O 0 0 -3.4797 -2.9480 0.7572 O 0 0 -2.3496 -1.0339 4.9450 O 0 0 -3.9752 0.8940 4.2212 O 0 0 -2.2043 0.9311 0.6847 O 0 0 0.0515 1.9180 1.5848 O 0 0 -2.2801 2.8786 2.2976 O 0 0 2.7573 -3.1148 0.0710 O 0 0 0.4628 -2.7769 -2.6943 O 0 0 6.2142 1.0297 -2.6650 H 0 0 2.0697 -0.5429 1.9997 H 0 0 6.2766 1.7875 2.6234 H 0 0 7.5504 2.3079 1.5441 H 0 0 -1.0103 -1.8670 -0.9122 H 0 0 0.7012 -4.0651 -1.1276 H 0 0 1.8987 -0.4306 -1.7443 H 0 0 2.9081 -2.6094 -1.9140 H 0 0 -0.7666 -3.7611 0.8311 H 0 0 0.5761 -2.8342 1.5366 H 0 0 -3.3286 -3.9816 3.4585 H 0 0 -2.0946 -0.6290 5.8010 H 0 0 -1.7982 0.1902 0.1871 H 0 0 -1.9250 3.5264 2.9426 H 0 0 2.8665 -4.0563 -0.1467 H 0 0 0.4662 -1.8201 -2.8659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 49 > 2.91806 > -12.44504 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6323 -3.0953 5.2844 N 0 0 2.9670 -1.9373 5.5073 C 0 0 3.6781 -3.5912 4.0142 C 0 0 2.3097 -1.1605 4.6248 N 0 0 3.0218 -2.8546 3.0162 C 0 0 2.3770 -1.6845 3.3909 C 0 0 2.8848 -3.0709 1.6659 N 0 0 2.1745 -2.0537 1.2269 C 0 0 1.8353 -1.1903 2.2348 N 0 0 4.3463 -4.7685 3.7364 N 0 0 -4.8063 -0.8075 -5.0546 P 0 0 -3.3163 -0.7372 -4.4404 O 0 0 -2.3917 0.5293 -4.0575 P 0 0 -3.1832 1.2632 -2.8589 O 0 0 -2.8193 2.5345 -1.9342 P 0 0 -0.0112 0.8062 0.1853 C 0 0 3 0 0 0 -0.0335 -0.2008 1.2085 O 0 0 0.8307 1.9460 0.7399 C 0 0 3 0 0 0 1.0697 0.0356 2.1026 C 0 0 3 0 0 0 1.8787 1.1913 1.5276 C 0 0 3 0 0 0 -1.4353 1.2073 -0.1653 C 0 0 -1.4199 2.1566 -1.2198 O 0 0 -2.3960 3.6724 -3.0025 O 0 0 -3.9146 2.9527 -0.9960 O 0 0 -1.1189 -0.1493 -3.3281 O 0 0 -2.0428 1.4161 -5.2173 O 0 0 -5.1239 -2.3922 -5.0973 O 0 0 -4.9826 -0.1092 -6.3713 O 0 0 -5.7699 -0.2693 -3.8750 O 0 0 2.4207 2.0071 2.5517 O 0 0 1.4252 2.7194 -0.2850 O 0 0 2.9635 -1.5904 6.5349 H 0 0 1.8821 -1.8925 0.1983 H 0 0 4.8083 -5.2686 4.4833 H 0 0 4.3779 -5.1353 2.7949 H 0 0 0.4709 0.3829 -0.7059 H 0 0 0.2565 2.6119 1.3954 H 0 0 0.6499 0.2766 3.0860 H 0 0 2.7016 0.8653 0.8797 H 0 0 -1.9438 1.6393 0.7038 H 0 0 -2.0103 0.3250 -0.4678 H 0 0 -1.6904 3.4727 -3.6539 H 0 0 -1.2734 -0.7641 -2.5798 H 0 0 -5.0436 -2.9127 -4.2698 H 0 0 -5.8342 0.6969 -3.7189 H 0 0 3.0176 1.4519 3.0821 H 0 0 0.7060 3.1155 -0.8061 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 50 > 2.96375 > -12.39935 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4781 1.0424 1.2853 N 0 0 2.1455 0.8155 1.2326 C 0 0 4.3140 0.1789 0.6406 C 0 0 1.4863 -0.1788 0.6100 N 0 0 3.7231 -0.8975 -0.0400 C 0 0 2.3394 -1.0067 -0.0108 C 0 0 4.2746 -1.9213 -0.7708 N 0 0 3.2505 -2.6380 -1.1793 C 0 0 2.0532 -2.1268 -0.7448 N 0 0 5.6831 0.3682 0.6651 N 0 0 -0.7295 3.1680 -0.7146 P 0 0 -1.5309 2.2560 0.3504 O 0 0 -2.1664 2.6509 1.7828 P 0 0 -2.6751 1.2459 2.3930 O 0 0 -3.7942 0.1987 1.8861 P 0 0 -1.3073 -2.0692 -0.1725 C 0 0 3 0 0 0 -0.0545 -2.7024 0.1347 O 0 0 -1.0363 -1.1739 -1.3708 C 0 0 3 0 0 0 0.7586 -2.7066 -1.0555 C 0 0 3 0 0 0 -0.0457 -2.0091 -2.1525 C 0 0 3 0 0 0 -1.8230 -1.3294 1.0530 C 0 0 -3.0489 -0.6811 0.7502 O 0 0 -3.9454 -0.8224 3.1319 O 0 0 -5.0850 0.8199 1.4381 O 0 0 -0.8722 2.9919 2.6896 O 0 0 -3.2091 3.7289 1.7447 O 0 0 -0.5787 2.2475 -2.0327 O 0 0 0.5706 3.7180 -0.2024 O 0 0 -1.7862 4.3035 -1.1674 O 0 0 0.7499 -1.2288 -3.0229 O 0 0 -2.2177 -0.9297 -2.1107 O 0 0 1.5275 1.5311 1.7633 H 0 0 3.3127 -3.5288 -1.7896 H 0 0 6.0694 1.1564 1.1663 H 0 0 6.3010 -0.2724 0.1858 H 0 0 -2.0307 -2.8492 -0.4453 H 0 0 -0.6041 -0.2131 -1.0784 H 0 0 0.9341 -3.7549 -1.3250 H 0 0 -0.5740 -2.7546 -2.7599 H 0 0 -1.0919 -0.5917 1.3974 H 0 0 -1.9742 -2.0378 1.8747 H 0 0 -4.4962 -0.5549 3.8981 H 0 0 -0.4381 3.8653 2.5855 H 0 0 -1.3860 1.8713 -2.4432 H 0 0 -2.6562 4.0261 -1.5254 H 0 0 0.1511 -0.7635 -3.6311 H 0 0 -1.9652 -0.4446 -2.9145 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 51 > 2.99773 > -12.36537 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8574 -4.0360 4.1974 N 0 0 1.0792 -3.0156 4.6300 C 0 0 2.4105 -3.9556 2.9526 C 0 0 0.7488 -1.8776 3.9894 N 0 0 2.1273 -2.8053 2.2000 C 0 0 1.3103 -1.8400 2.7710 C 0 0 2.5214 -2.4219 0.9405 N 0 0 1.9577 -1.2487 0.7488 C 0 0 1.2074 -0.8555 1.8258 N 0 0 3.2137 -4.9703 2.4668 N 0 0 -2.4229 -1.6348 -1.7904 P 0 0 -2.9870 -1.2890 -3.2602 O 0 0 -3.3710 0.1029 -3.9778 P 0 0 -2.0147 0.9773 -3.9677 O 0 0 -1.5522 2.2055 -3.0261 P 0 0 -0.0217 1.8444 0.1925 C 0 0 3 0 0 0 -0.3283 0.5539 0.7510 O 0 0 0.5395 2.6601 1.3438 C 0 0 3 0 0 0 0.4537 0.3787 1.9464 C 0 0 3 0 0 0 1.3315 1.6150 2.0992 C 0 0 3 0 0 0 -1.2779 2.4444 -0.4200 C 0 0 -1.6825 1.6376 -1.5206 O 0 0 0.0428 2.2830 -3.2816 O 0 0 -2.2876 3.4888 -3.2848 O 0 0 -3.5268 -0.3206 -5.5308 O 0 0 -4.5720 0.7972 -3.4047 O 0 0 -2.3987 -3.2508 -1.7667 O 0 0 -3.1891 -1.0052 -0.6639 O 0 0 -0.8578 -1.2395 -1.8484 O 0 0 1.4780 1.9816 3.4603 O 0 0 1.3793 3.7052 0.8916 O 0 0 0.6669 -3.1326 5.6264 H 0 0 2.0567 -0.6446 -0.1429 H 0 0 3.3983 -5.7813 3.0415 H 0 0 3.6209 -4.9076 1.5435 H 0 0 0.7314 1.6901 -0.5903 H 0 0 -0.2458 3.0881 1.9787 H 0 0 -0.2460 0.2673 2.7826 H 0 0 2.3335 1.4938 1.6710 H 0 0 -1.1065 3.4741 -0.7493 H 0 0 -2.1031 2.4407 0.2992 H 0 0 0.5815 1.4730 -3.1560 H 0 0 -2.7816 -0.7811 -5.9720 H 0 0 -1.9178 -3.7275 -2.4764 H 0 0 -0.3349 -1.2635 -1.0193 H 0 0 1.9077 1.2383 3.9170 H 0 0 0.8336 4.3145 0.3660 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 52 > 3.01062 > -12.35248 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1902 -0.8902 5.2410 N 0 0 1.4250 -1.0922 4.7229 C 0 0 -0.8288 -0.5585 4.3961 C 0 0 1.8233 -1.0116 3.4387 N 0 0 -0.5181 -0.4491 3.0319 C 0 0 0.7928 -0.6828 2.6441 C 0 0 -1.2948 -0.1403 1.9421 N 0 0 -0.4740 -0.1821 0.9140 C 0 0 0.8023 -0.5084 1.2845 N 0 0 -2.1065 -0.3424 4.8769 N 0 0 -2.7206 2.8910 0.0628 P 0 0 -2.1793 2.2851 -1.3302 O 0 0 -0.9722 2.7506 -2.2937 P 0 0 -1.1031 1.8248 -3.6079 O 0 0 -1.2205 0.2289 -3.8148 P 0 0 2.0670 -0.7736 -1.9021 C 0 0 3 0 0 0 1.7515 0.0829 -0.7907 O 0 0 1.8892 -2.2019 -1.3919 C 0 0 3 0 0 0 1.9734 -0.6397 0.4313 C 0 0 3 0 0 0 2.3042 -2.0867 0.0620 C 0 0 3 0 0 0 1.2354 -0.3542 -3.1077 C 0 0 -0.1497 -0.4232 -2.7984 O 0 0 -2.6403 -0.1327 -3.1285 O 0 0 -1.1004 -0.2240 -5.2413 O 0 0 -1.4423 4.2059 -2.8185 O 0 0 0.3813 2.7375 -1.6459 O 0 0 -3.5227 4.2229 -0.3806 O 0 0 -1.6670 3.1271 1.1054 O 0 0 -3.8975 1.8830 0.5191 O 0 0 3.7145 -2.2767 0.1517 O 0 0 0.5474 -2.6595 -1.4699 O 0 0 2.1956 -1.3538 5.4400 H 0 0 -0.7567 0.0171 -0.1098 H 0 0 -2.2897 -0.4312 5.8670 H 0 0 -2.8593 -0.0957 4.2488 H 0 0 3.1277 -0.6065 -2.1296 H 0 0 2.5090 -2.9001 -1.9632 H 0 0 2.8001 -0.1438 0.9537 H 0 0 1.8212 -2.8273 0.7080 H 0 0 1.4417 -1.0036 -3.9641 H 0 0 1.4747 0.6787 -3.3813 H 0 0 -2.7968 0.1338 -2.1975 H 0 0 -2.3178 4.2929 -3.2521 H 0 0 -4.2376 4.1449 -1.0475 H 0 0 -3.6544 1.0386 0.9552 H 0 0 3.9627 -2.1710 1.0861 H 0 0 -0.0320 -1.9782 -1.0919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 53 > 3.06803 > -12.29507 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5771 -2.9148 -1.6037 N 0 0 -1.0031 -2.5595 -0.4315 C 0 0 -2.3435 -1.9977 -2.2605 C 0 0 -1.0737 -1.3819 0.2154 N 0 0 -2.4829 -0.7342 -1.6646 C 0 0 -1.8339 -0.5072 -0.4587 C 0 0 -3.1705 0.3859 -2.0625 N 0 0 -2.9423 1.2773 -1.1228 C 0 0 -2.1347 0.7871 -0.1275 N 0 0 -2.9497 -2.3127 -3.4620 N 0 0 2.1465 -2.5781 -3.1032 P 0 0 2.0004 -1.5713 -1.8522 O 0 0 1.9160 0.0386 -1.7949 P 0 0 1.9416 0.3976 -0.2252 O 0 0 3.0431 0.1912 0.9340 P 0 0 -0.0778 0.9345 2.5928 C 0 0 3 0 0 0 -0.2938 1.3277 1.2267 O 0 0 -1.4054 0.3715 3.0718 C 0 0 3 0 0 0 -1.6999 1.5561 1.0242 C 0 0 3 0 0 0 -2.3973 1.2590 2.3506 C 0 0 3 0 0 0 1.0579 -0.0780 2.6704 C 0 0 2.2858 0.5508 2.3176 O 0 0 3.2673 -1.4098 0.9857 O 0 0 4.3090 0.9700 0.7154 O 0 0 3.3659 0.5181 -2.3251 O 0 0 0.7578 0.6276 -2.5467 O 0 0 1.9439 -4.0389 -2.4412 O 0 0 3.4161 -2.4310 -3.8902 O 0 0 0.7968 -2.3710 -3.9659 O 0 0 -3.6592 0.6408 2.1932 O 0 0 -1.5207 0.4851 4.4786 O 0 0 -0.4043 -3.3258 0.0482 H 0 0 -3.3302 2.2868 -1.1096 H 0 0 -2.8241 -3.2337 -3.8591 H 0 0 -3.5184 -1.6319 -3.9470 H 0 0 0.1999 1.8376 3.1511 H 0 0 -1.5392 -0.6809 2.7996 H 0 0 -1.8218 2.6147 0.7657 H 0 0 -2.5490 2.1910 2.9091 H 0 0 0.8712 -0.9291 2.0113 H 0 0 1.1662 -0.4550 3.6921 H 0 0 2.4952 -2.0073 1.0734 H 0 0 4.1704 0.1719 -1.8834 H 0 0 1.1258 -4.2189 -1.9313 H 0 0 0.7244 -1.5885 -4.5529 H 0 0 -3.9862 0.4116 3.0796 H 0 0 -2.4187 0.2034 4.7220 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 54 > 3.0764 > -12.2867 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8805 2.9447 -6.1436 N 0 0 -0.9731 1.5938 -6.1384 C 0 0 -0.5121 3.5809 -4.9941 C 0 0 -0.7449 0.7380 -5.1239 N 0 0 -0.2513 2.7772 -3.8738 C 0 0 -0.3838 1.4036 -4.0160 C 0 0 0.1264 3.0963 -2.5916 N 0 0 0.2187 1.9427 -1.9651 C 0 0 -0.0709 0.8864 -2.7877 N 0 0 -0.4063 4.9583 -4.9488 N 0 0 1.5648 3.3980 3.3010 P 0 0 1.3569 1.8342 2.9660 O 0 0 1.6509 0.4924 3.8116 P 0 0 1.2775 -0.7021 2.7968 O 0 0 1.3934 -2.3057 2.9199 P 0 0 0.4663 -1.3440 -0.3183 C 0 0 3 0 0 0 1.0095 -0.7717 -1.5167 O 0 0 -0.8599 -1.9649 -0.7260 C 0 0 3 0 0 0 -0.0776 -0.5205 -2.4274 C 0 0 3 0 0 0 -1.3640 -0.9531 -1.7322 C 0 0 3 0 0 0 1.4612 -2.3291 0.2774 C 0 0 0.9483 -2.8859 1.4781 O 0 0 2.9862 -2.5777 2.9916 O 0 0 0.6273 -2.8879 4.0729 O 0 0 3.2643 0.4339 3.8901 O 0 0 0.9585 0.4228 5.1414 O 0 0 3.1163 3.5284 3.7314 O 0 0 1.1504 4.3216 2.1924 O 0 0 0.7633 3.6098 4.6881 O 0 0 -2.2677 -1.5580 -2.6411 O 0 0 -1.7520 -2.0832 0.3658 O 0 0 -1.2710 1.1426 -7.0788 H 0 0 0.4874 1.8169 -0.9250 H 0 0 -0.6064 5.5029 -5.7768 H 0 0 -0.1319 5.4266 -4.0959 H 0 0 0.2889 -0.5321 0.3976 H 0 0 -0.7378 -2.9505 -1.1913 H 0 0 0.1171 -1.0986 -3.3380 H 0 0 -1.8855 -0.1263 -1.2345 H 0 0 1.6593 -3.1475 -0.4234 H 0 0 2.4240 -1.8373 0.4530 H 0 0 3.5718 -2.2075 2.2979 H 0 0 3.7799 0.4720 3.0566 H 0 0 3.5003 4.4223 3.8544 H 0 0 0.9792 3.0342 5.4524 H 0 0 -2.4936 -0.8930 -3.3139 H 0 0 -1.3342 -2.6669 1.0217 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 55 > 3.07983 > -12.28327 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6003 -2.1661 -2.6785 N 0 0 -3.8537 -2.3528 -1.3615 C 0 0 -2.7124 -1.1966 -3.0439 C 0 0 -3.3377 -1.6983 -0.3033 N 0 0 -2.1175 -0.4535 -2.0130 C 0 0 -2.4690 -0.7580 -0.7068 C 0 0 -1.2064 0.5734 -2.0392 N 0 0 -1.0031 0.8836 -0.7765 C 0 0 -1.7364 0.0999 0.0724 N 0 0 -2.4206 -0.9676 -4.3753 N 0 0 1.8865 -1.5030 -1.7095 P 0 0 2.2743 -0.0656 -1.0917 O 0 0 2.9123 1.2653 -1.7420 P 0 0 3.3619 2.1649 -0.4804 O 0 0 2.5041 2.8675 0.6922 P 0 0 -0.0233 0.9264 2.8681 C 0 0 3 0 0 0 -1.0735 1.3384 1.9737 O 0 0 0.2431 -0.5293 2.5206 C 0 0 3 0 0 0 -1.7897 0.1670 1.5248 C 0 0 3 0 0 0 -1.1529 -1.0352 2.2217 C 0 0 3 0 0 0 1.1731 1.8591 2.7230 C 0 0 1.8209 1.6343 1.4777 O 0 0 3.6425 3.3987 1.7108 O 0 0 1.5499 3.9244 0.2167 O 0 0 4.3206 0.7582 -2.3528 O 0 0 2.0262 1.9691 -2.7280 O 0 0 1.1760 -1.1543 -3.1190 O 0 0 1.0601 -2.3720 -0.8064 O 0 0 3.2927 -2.1605 -2.1571 O 0 0 -1.8517 -1.2855 3.4400 O 0 0 0.8792 -1.2177 3.5758 O 0 0 -4.5683 -3.1351 -1.1293 H 0 0 -0.3382 1.6632 -0.4330 H 0 0 -2.8702 -1.5250 -5.0887 H 0 0 -1.7611 -0.2494 -4.6426 H 0 0 -0.4094 1.0227 3.8909 H 0 0 0.8587 -0.6191 1.6187 H 0 0 -2.8434 0.3031 1.7946 H 0 0 -1.1492 -1.9647 1.6449 H 0 0 1.9030 1.6704 3.5162 H 0 0 0.8472 2.9030 2.7816 H 0 0 4.3087 2.7632 2.0490 H 0 0 4.9520 0.2932 -1.7636 H 0 0 1.6591 -0.6037 -3.7712 H 0 0 3.8526 -2.5907 -1.4763 H 0 0 -2.7528 -1.5656 3.2046 H 0 0 0.9019 -2.1601 3.3374 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 56 > 3.08494 > -12.27816 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1618 -2.4147 1.8505 N 0 0 3.8514 -1.1006 1.7539 C 0 0 3.1606 -3.3342 1.7342 C 0 0 2.6477 -0.5328 1.5498 N 0 0 1.8631 -2.8437 1.5190 C 0 0 1.6926 -1.4688 1.4397 C 0 0 0.6603 -3.4896 1.3638 N 0 0 -0.2235 -2.5297 1.1952 C 0 0 0.3521 -1.2870 1.2300 N 0 0 3.4271 -4.6874 1.8270 N 0 0 -3.9129 -1.3037 -0.8347 P 0 0 -2.5631 -1.1409 -1.7047 O 0 0 -2.0779 0.0255 -2.7092 P 0 0 -1.7605 1.2841 -1.7534 O 0 0 -1.6033 2.8571 -2.0678 P 0 0 0.5534 2.0654 0.6516 C 0 0 3 0 0 0 0.3143 0.7657 0.0854 O 0 0 -0.4455 2.2063 1.7882 C 0 0 3 0 0 0 -0.3634 -0.0359 1.0698 C 0 0 3 0 0 0 -0.4661 0.7966 2.3418 C 0 0 3 0 0 0 0.4909 3.1373 -0.4306 C 0 0 -0.8396 3.4821 -0.7900 O 0 0 -0.5406 2.9091 -3.2854 O 0 0 -2.9099 3.5294 -2.3823 O 0 0 -0.6105 -0.4673 -3.1755 O 0 0 -3.0264 0.3130 -3.8362 O 0 0 -4.0128 0.0761 0.0029 O 0 0 -3.9694 -2.5399 0.0147 O 0 0 -5.1182 -1.1773 -1.9028 O 0 0 -1.6796 0.5449 3.0293 O 0 0 -0.0080 3.1328 2.7633 O 0 0 4.6852 -0.4143 1.8548 H 0 0 -1.2843 -2.6748 1.0451 H 0 0 4.3754 -5.0012 1.9815 H 0 0 2.6833 -5.3665 1.7398 H 0 0 1.5789 2.0549 1.0433 H 0 0 -1.4471 2.4970 1.4510 H 0 0 -1.3542 -0.2767 0.6715 H 0 0 0.3620 0.6324 3.0411 H 0 0 1.0546 2.8223 -1.3122 H 0 0 0.9536 4.0555 -0.0543 H 0 0 0.2960 2.4017 -3.2251 H 0 0 0.0578 -0.6762 -2.4885 H 0 0 -3.9989 0.9280 -0.4831 H 0 0 -5.3546 -1.9593 -2.4455 H 0 0 -1.6820 -0.3945 3.2806 H 0 0 0.0591 4.0015 2.3319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 57 > 3.12911 > -12.23399 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1286 -4.1510 2.0681 N 0 0 0.3427 -3.1842 2.5982 C 0 0 1.7909 -3.8914 0.9038 C 0 0 0.1008 -1.9443 2.1304 N 0 0 1.6056 -2.6235 0.3315 C 0 0 0.7679 -1.7319 0.9853 C 0 0 2.1187 -2.0557 -0.8096 N 0 0 1.6068 -0.8439 -0.8487 C 0 0 0.7770 -0.6007 0.2131 N 0 0 2.6070 -4.8447 0.3245 N 0 0 -0.2125 7.2577 -0.2612 P 0 0 1.3893 7.0799 -0.2395 O 0 0 2.5646 7.4249 -1.2902 P 0 0 2.2101 6.5241 -2.5825 O 0 0 2.2723 4.9253 -2.8017 P 0 0 -0.1430 2.6254 -0.7231 C 0 0 3 0 0 0 -0.3959 1.2039 -0.7464 O 0 0 0.2353 2.9660 0.7153 C 0 0 3 0 0 0 0.0561 0.6274 0.4938 C 0 0 3 0 0 0 0.9059 1.6886 1.1781 C 0 0 3 0 0 0 0.9575 2.9335 -1.7332 C 0 0 1.1688 4.3349 -1.7806 O 0 0 1.5985 4.7281 -4.2586 O 0 0 3.6460 4.3348 -2.6658 O 0 0 2.2202 8.9286 -1.7735 O 0 0 3.9531 7.2420 -0.7518 O 0 0 -0.4306 8.8560 -0.3742 O 0 0 -0.9261 6.6290 0.9005 O 0 0 -0.6903 6.7142 -1.7052 O 0 0 0.9021 1.5664 2.5863 O 0 0 -0.9713 3.1837 1.4470 O 0 0 -0.1587 -3.4451 3.5240 H 0 0 1.8041 -0.1092 -1.6170 H 0 0 2.7150 -5.7467 0.7679 H 0 0 3.0974 -4.6488 -0.5376 H 0 0 -1.0661 3.1384 -1.0172 H 0 0 0.8578 3.8583 0.8243 H 0 0 -0.8307 0.3652 1.0832 H 0 0 1.9446 1.6635 0.8275 H 0 0 0.6655 2.5746 -2.7264 H 0 0 1.8950 2.4320 -1.4717 H 0 0 0.7074 5.1037 -4.4222 H 0 0 2.8663 9.4039 -2.3380 H 0 0 -0.0059 9.3398 -1.1142 H 0 0 -0.7817 5.7469 -1.8398 H 0 0 1.2663 0.6920 2.8057 H 0 0 -0.7265 3.2763 2.3836 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 58 > 3.15488 > -12.20822 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2982 3.3972 -1.6358 N 0 0 1.0510 2.8699 -1.6515 C 0 0 3.2962 2.7001 -1.0193 C 0 0 0.6213 1.7066 -1.1256 N 0 0 2.9520 1.4702 -0.4379 C 0 0 1.6320 1.0553 -0.5291 C 0 0 3.7026 0.5419 0.2401 N 0 0 2.8565 -0.4129 0.5624 C 0 0 1.5873 -0.1494 0.1243 N 0 0 4.5858 3.1957 -0.9765 N 0 0 3.6421 0.8734 4.2031 P 0 0 3.8286 -0.7150 3.9706 O 0 0 5.1727 -1.6116 3.9687 P 0 0 4.6415 -3.1311 4.0099 O 0 0 3.7051 -4.0554 3.0820 P 0 0 0.2642 -2.8327 1.7036 C 0 0 3 0 0 0 0.8248 -2.3507 0.4680 O 0 0 -0.0288 -1.5914 2.5297 C 0 0 3 0 0 0 0.4064 -0.9823 0.2760 C 0 0 3 0 0 0 -0.5048 -0.6386 1.4549 C 0 0 3 0 0 0 1.2060 -3.8409 2.3483 C 0 0 2.3487 -3.1932 2.8976 O 0 0 4.3997 -3.9741 1.6240 O 0 0 3.5025 -5.4508 3.5981 O 0 0 5.7447 -1.4408 2.4670 O 0 0 6.1553 -1.2772 5.0530 O 0 0 4.5443 1.5473 3.0435 O 0 0 3.9459 1.3621 5.5887 O 0 0 2.1329 1.1634 3.7049 O 0 0 -0.4332 0.7133 1.8586 O 0 0 -1.0394 -1.8230 3.4919 O 0 0 0.2980 3.4659 -2.1556 H 0 0 3.1149 -1.3085 1.1078 H 0 0 5.3227 2.6770 -0.5184 H 0 0 4.7938 4.0860 -1.4075 H 0 0 -0.6667 -3.3557 1.4480 H 0 0 0.8521 -1.1866 3.0377 H 0 0 -0.1414 -0.9315 -0.6719 H 0 0 -1.5489 -0.8547 1.1948 H 0 0 1.5335 -4.5749 1.6039 H 0 0 0.6993 -4.3657 3.1642 H 0 0 5.1907 -4.5257 1.4452 H 0 0 6.2377 -0.6246 2.2372 H 0 0 5.5147 1.6067 3.1725 H 0 0 1.3862 0.9522 4.3047 H 0 0 -0.9633 0.8050 2.6685 H 0 0 -0.7080 -2.4994 4.1068 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 59 > 3.16808 > -12.19502 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3361 -3.0250 4.5486 N 0 0 0.3373 -1.8652 4.3689 C 0 0 -1.1465 -3.4722 3.5472 C 0 0 0.3276 -1.0432 3.3033 N 0 0 -1.2222 -2.6874 2.3857 C 0 0 -0.4765 -1.5175 2.3403 C 0 0 -1.9283 -2.8574 1.2197 N 0 0 -1.6212 -1.8138 0.4805 C 0 0 -0.7442 -0.9708 1.1143 N 0 0 -1.8565 -4.6502 3.6836 N 0 0 -2.7302 -0.2547 6.5870 P 0 0 -2.4852 1.3310 6.7524 O 0 0 -1.5542 2.3663 5.9354 P 0 0 -0.1196 1.6294 5.8827 O 0 0 1.2473 1.9574 5.0911 P 0 0 1.3287 1.9059 1.1405 C 0 0 3 0 0 0 1.1094 0.4870 0.9553 O 0 0 0.0049 2.6019 0.8272 C 0 0 3 0 0 0 -0.2519 0.2729 0.5488 C 0 0 3 0 0 0 -1.0203 1.4993 1.0091 C 0 0 3 0 0 0 1.8542 2.1413 2.5553 C 0 0 0.8444 1.9002 3.5261 O 0 0 1.4843 3.5320 5.3753 O 0 0 2.4027 1.0801 5.4797 O 0 0 -2.1009 2.2462 4.4201 O 0 0 -1.5248 3.7627 6.4830 O 0 0 -1.3728 -0.9178 7.1625 O 0 0 -3.0968 -0.7017 5.2018 O 0 0 -3.8250 -0.6207 7.7172 O 0 0 -2.1928 1.7302 0.2550 O 0 0 0.0261 3.0508 -0.5294 O 0 0 0.9666 -1.5574 5.1967 H 0 0 -2.0025 -1.6138 -0.5118 H 0 0 -1.7750 -5.1871 4.5362 H 0 0 -2.4569 -4.9797 2.9399 H 0 0 2.1103 2.1965 0.4290 H 0 0 -0.1932 3.4805 1.4475 H 0 0 -0.2690 0.1605 -0.5423 H 0 0 -1.2955 1.4163 2.0650 H 0 0 2.1916 3.1774 2.6608 H 0 0 2.6962 1.4707 2.7565 H 0 0 0.7674 4.1654 5.1592 H 0 0 -2.9284 2.7123 4.1755 H 0 0 -1.0792 -0.6849 8.0688 H 0 0 -4.7707 -0.4292 7.5410 H 0 0 -2.7745 0.9602 0.3730 H 0 0 0.2390 2.2957 -1.1030 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 60 > 3.17549 > -12.18761 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8138 5.3571 0.9290 N 0 0 1.9789 4.8795 0.4308 C 0 0 -0.1769 4.4722 1.2412 C 0 0 2.3291 3.6025 0.1840 N 0 0 0.0881 3.1116 1.0207 C 0 0 1.3291 2.7673 0.5060 C 0 0 -0.6778 1.9893 1.2228 N 0 0 0.0808 0.9850 0.8390 C 0 0 1.3040 1.4018 0.3900 N 0 0 -1.3844 4.9112 1.7508 N 0 0 -2.4200 -0.9797 -2.1767 P 0 0 -2.3945 -0.9066 -0.5655 O 0 0 -3.1067 -1.8042 0.5702 P 0 0 -2.3629 -3.2304 0.4720 O 0 0 -0.8640 -3.7530 0.7506 P 0 0 2.2665 -1.7247 -0.5191 C 0 0 3 0 0 0 2.3088 -0.7242 0.5147 O 0 0 1.7066 -1.0136 -1.7392 C 0 0 3 0 0 0 2.3874 0.5756 -0.1129 C 0 0 3 0 0 0 2.3879 0.3334 -1.6245 C 0 0 3 0 0 0 1.4812 -2.9444 -0.0561 C 0 0 0.0886 -2.6603 0.0288 O 0 0 -0.6425 -3.4573 2.3254 O 0 0 -0.6157 -5.1772 0.3453 O 0 0 -2.5537 -1.1759 1.9528 O 0 0 -4.6026 -1.8776 0.4753 O 0 0 -1.9008 -2.4740 -2.5097 O 0 0 -1.6738 0.1132 -2.8836 O 0 0 -3.9946 -1.0536 -2.5366 O 0 0 1.7162 1.3227 -2.3776 O 0 0 2.0270 -1.6828 -2.9431 O 0 0 2.7297 5.6274 0.1997 H 0 0 -0.2053 -0.0557 0.8674 H 0 0 -2.1172 4.2535 1.9804 H 0 0 -1.5365 5.9002 1.8940 H 0 0 3.3025 -2.0422 -0.6971 H 0 0 0.6207 -0.8920 -1.6964 H 0 0 3.3251 1.0424 0.2090 H 0 0 3.4165 0.2655 -2.0003 H 0 0 1.6143 -3.7667 -0.7665 H 0 0 1.8331 -3.2650 0.9302 H 0 0 -1.0236 -4.0789 2.9814 H 0 0 -2.9539 -0.3462 2.2895 H 0 0 -0.9389 -2.6618 -2.4715 H 0 0 -4.5227 -0.2272 -2.5239 H 0 0 2.1871 2.1626 -2.2419 H 0 0 2.9931 -1.7814 -2.9899 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 61 > 3.19212 > -12.17098 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9333 2.8161 -2.2320 N 0 0 1.1937 1.6825 -2.2346 C 0 0 3.0108 2.8927 -1.3986 C 0 0 1.3653 0.5644 -1.5047 N 0 0 3.2780 1.7749 -0.5927 C 0 0 2.4314 0.6805 -0.6979 C 0 0 4.2666 1.5345 0.3312 N 0 0 4.0269 0.3213 0.7803 C 0 0 2.9214 -0.2362 0.1933 N 0 0 3.7973 4.0286 -1.3598 N 0 0 -2.9802 2.6164 -0.5855 P 0 0 -3.5246 2.0380 0.8204 O 0 0 -4.5540 0.8343 1.1354 P 0 0 -3.7301 -0.4905 0.7185 O 0 0 -2.3668 -1.1432 1.2876 P 0 0 0.4110 -2.4990 -0.2909 C 0 0 3 0 0 0 0.9676 -1.4905 0.5721 O 0 0 1.5283 -3.5101 -0.4901 C 0 0 3 0 0 0 2.4023 -1.5575 0.4938 C 0 0 3 0 0 0 2.7447 -2.6084 -0.5542 C 0 0 3 0 0 0 -0.8365 -3.0883 0.3510 C 0 0 -1.9421 -2.2113 0.1520 O 0 0 -1.2875 0.0501 1.1329 O 0 0 -2.4840 -1.6983 2.6780 O 0 0 -4.5787 0.7715 2.7502 O 0 0 -5.9020 0.9615 0.4891 O 0 0 -4.2408 3.4041 -1.2179 O 0 0 -2.3738 1.5831 -1.4897 O 0 0 -1.9742 3.8010 -0.1434 O 0 0 3.9358 -3.3056 -0.2335 O 0 0 1.3595 -4.2649 -1.6749 O 0 0 0.3511 1.6755 -2.9175 H 0 0 4.6135 -0.1994 1.5253 H 0 0 4.5938 4.0826 -0.7396 H 0 0 3.5717 4.8135 -1.9554 H 0 0 0.1420 -2.0134 -1.2374 H 0 0 1.6032 -4.2091 0.3512 H 0 0 2.7712 -1.8341 1.4889 H 0 0 2.8703 -2.1825 -1.5564 H 0 0 -0.6937 -3.2657 1.4218 H 0 0 -1.1022 -4.0369 -0.1252 H 0 0 -1.1581 0.4611 0.2518 H 0 0 -5.1177 1.4270 3.2417 H 0 0 -4.1715 3.7536 -2.1316 H 0 0 -2.3070 4.5089 0.4484 H 0 0 3.8305 -3.7005 0.6486 H 0 0 1.2939 -3.6474 -2.4230 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 62 > 3.23153 > -12.13157 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9917 -3.7603 -0.2837 N 0 0 -2.0980 -2.4776 -0.7014 C 0 0 -1.5714 -4.0007 0.9917 C 0 0 -1.8348 -1.3471 -0.0197 N 0 0 -1.2704 -2.8847 1.7881 C 0 0 -1.4150 -1.6254 1.2253 C 0 0 -0.8433 -2.7844 3.0886 N 0 0 -0.7316 -1.4926 3.3140 C 0 0 -1.0308 -0.7436 2.2063 N 0 0 -1.4530 -5.2934 1.4663 N 0 0 1.7493 -1.2730 -2.2656 P 0 0 0.3283 -0.6826 -2.7461 O 0 0 -0.1262 0.1277 -4.0654 P 0 0 0.6347 1.5503 -3.9664 O 0 0 0.4003 2.7780 -2.9408 P 0 0 0.5218 1.9438 0.8604 C 0 0 3 0 0 0 -0.6121 1.0669 0.7747 O 0 0 0.3906 2.6109 2.2127 C 0 0 3 0 0 0 -1.0302 0.7083 2.1074 C 0 0 3 0 0 0 -0.0932 1.4530 3.0629 C 0 0 3 0 0 0 0.4976 2.9057 -0.3151 C 0 0 0.6963 2.1338 -1.4924 O 0 0 1.6735 3.7378 -3.2071 O 0 0 -0.9334 3.4526 -3.0827 O 0 0 0.6398 -0.6292 -5.2709 O 0 0 -1.6128 0.2328 -4.2460 O 0 0 2.7225 0.0166 -2.2118 O 0 0 2.2793 -2.4024 -3.1004 O 0 0 1.5389 -1.6411 -0.7068 O 0 0 -0.7851 1.9364 4.2020 O 0 0 1.6210 3.1374 2.6708 O 0 0 -2.4384 -2.3441 -1.7226 H 0 0 -0.4356 -1.0556 4.2575 H 0 0 -1.6798 -6.0706 0.8611 H 0 0 -1.1413 -5.4691 2.4118 H 0 0 1.4239 1.3204 0.8037 H 0 0 -0.3479 3.4213 2.2037 H 0 0 -2.0742 1.0202 2.2326 H 0 0 0.7527 0.8460 3.4057 H 0 0 1.2981 3.6477 -0.2409 H 0 0 -0.4694 3.4143 -0.3841 H 0 0 2.5747 3.3549 -3.1516 H 0 0 1.6144 -0.7297 -5.2257 H 0 0 2.4572 0.7870 -1.6661 H 0 0 1.0972 -2.4855 -0.4748 H 0 0 -1.1660 1.1700 4.6628 H 0 0 2.2765 2.4193 2.6780 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 63 > 3.25011 > -12.11299 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3727 -0.0916 2.9495 N 0 0 -2.1391 -0.5225 1.6886 C 0 0 -1.3158 0.0413 3.8002 C 0 0 -0.9661 -0.8503 1.1137 N 0 0 -0.0458 -0.2866 3.3003 C 0 0 0.0467 -0.7125 1.9820 C 0 0 1.1936 -0.2659 3.8908 N 0 0 2.0233 -0.6704 2.9542 C 0 0 1.3783 -0.9536 1.7768 N 0 0 -1.5020 0.4802 5.0975 N 0 0 -0.4757 3.1229 -0.0835 P 0 0 -1.4430 1.9086 -0.5225 O 0 0 -2.5611 1.8226 -1.6843 P 0 0 -1.7374 2.0074 -3.0568 O 0 0 -0.5244 1.1940 -3.7400 P 0 0 1.9945 -0.9857 -1.6930 C 0 0 3 0 0 0 1.9849 -0.3469 -0.4053 O 0 0 1.1208 -2.2218 -1.5056 C 0 0 3 0 0 0 2.0414 -1.4033 0.5696 C 0 0 3 0 0 0 1.4640 -2.6635 -0.0895 C 0 0 3 0 0 0 1.5913 -0.0003 -2.7801 C 0 0 0.3296 0.5917 -2.5058 O 0 0 -1.2459 -0.1068 -4.3748 O 0 0 0.2678 1.9997 -4.7293 O 0 0 -2.9914 0.2653 -1.6858 O 0 0 -3.7051 2.7791 -1.5118 O 0 0 -1.4850 4.2022 0.5722 O 0 0 0.3856 3.6755 -1.1817 O 0 0 0.3470 2.5640 1.1885 O 0 0 2.4780 -3.6638 -0.1493 O 0 0 -0.2626 -1.9102 -1.5852 O 0 0 -3.0157 -0.6135 1.0568 H 0 0 3.0938 -0.7744 3.0695 H 0 0 -2.4329 0.7076 5.4192 H 0 0 -0.7165 0.5796 5.7261 H 0 0 3.0282 -1.3045 -1.8844 H 0 0 1.3367 -2.9811 -2.2635 H 0 0 3.0998 -1.5505 0.8206 H 0 0 0.6090 -3.0916 0.4431 H 0 0 1.5645 -0.5037 -3.7524 H 0 0 2.3213 0.8144 -2.8289 H 0 0 -1.7927 -0.6807 -3.7981 H 0 0 -2.2952 -0.4217 -1.7481 H 0 0 -2.0709 3.9172 1.3054 H 0 0 1.1259 1.9889 1.0324 H 0 0 2.7075 -3.8987 0.7662 H 0 0 -0.4392 -1.1842 -0.9632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 64 > 3.31299 > -12.05011 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8207 3.2978 0.3782 N 0 0 -1.4121 2.5164 -0.6467 C 0 0 -0.9737 3.4907 1.4282 C 0 0 -0.2437 1.8643 -0.7941 N 0 0 0.2784 2.8583 1.3674 C 0 0 0.5667 2.0792 0.2534 C 0 0 1.3321 2.8594 2.2463 N 0 0 2.2435 2.0994 1.6823 C 0 0 1.8310 1.5995 0.4693 N 0 0 -1.3449 4.2796 2.5008 N 0 0 -2.8111 -1.2027 -1.9133 P 0 0 -2.2359 -0.6775 -0.5002 O 0 0 -2.5839 -1.1155 1.0134 P 0 0 -2.0144 -2.6178 1.1515 O 0 0 -0.5269 -3.2401 1.0880 P 0 0 2.2939 -1.5146 -0.9242 C 0 0 3 0 0 0 2.4930 -0.6176 0.1818 O 0 0 1.6115 -0.6604 -1.9785 C 0 0 3 0 0 0 2.6499 0.7203 -0.3430 C 0 0 3 0 0 0 2.3696 0.6492 -1.8480 C 0 0 3 0 0 0 1.5200 -2.7423 -0.4664 C 0 0 0.2025 -2.3814 -0.0725 O 0 0 0.1668 -2.6956 2.4442 O 0 0 -0.4739 -4.7294 0.9098 O 0 0 -1.5714 -0.2301 1.9095 O 0 0 -4.0305 -0.9638 1.3842 O 0 0 -1.9309 -0.3989 -3.0052 O 0 0 -4.2950 -1.0791 -2.0953 O 0 0 -2.2405 -2.7109 -2.0281 O 0 0 3.6166 0.5451 -2.5403 O 0 0 1.6766 -1.2239 -3.2710 O 0 0 -2.1242 2.3970 -1.4559 H 0 0 3.2149 1.8710 2.0999 H 0 0 -0.7152 4.4222 3.2789 H 0 0 -2.2561 4.7172 2.5075 H 0 0 3.2823 -1.8469 -1.2677 H 0 0 0.5596 -0.5007 -1.7254 H 0 0 3.6915 1.0159 -0.1638 H 0 0 1.8427 1.5051 -2.2757 H 0 0 2.0338 -3.2080 0.3816 H 0 0 1.4421 -3.4738 -1.2766 H 0 0 -0.0428 -3.1393 3.2934 H 0 0 -0.6093 -0.2789 1.7252 H 0 0 -2.1637 0.5314 -3.2102 H 0 0 -2.6828 -3.4243 -1.5207 H 0 0 4.0902 1.3846 -2.4106 H 0 0 2.6145 -1.3167 -3.5099 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 65 > 3.32183 > -12.04127 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1071 -2.8841 4.6545 N 0 0 -5.1354 -1.8258 3.8102 C 0 0 -3.9316 -3.5563 4.8230 C 0 0 -4.1335 -1.3092 3.0729 N 0 0 -2.8216 -3.0955 4.0985 C 0 0 -2.9991 -1.9999 3.2661 C 0 0 -1.5204 -3.5351 4.0471 N 0 0 -0.9182 -2.7241 3.2037 C 0 0 -1.7738 -1.7831 2.6954 N 0 0 -3.8522 -4.6422 5.6744 N 0 0 4.3062 1.5233 -6.2220 P 0 0 3.2736 1.4318 -4.9875 O 0 0 2.3516 2.5386 -4.2622 P 0 0 1.6152 1.7363 -3.0714 O 0 0 0.5242 0.5471 -3.1156 P 0 0 0.6149 -0.4080 0.7000 C 0 0 3 0 0 0 -0.5408 -1.2627 0.7608 O 0 0 0.1697 0.9218 1.2897 C 0 0 3 0 0 0 -1.4449 -0.7328 1.7491 C 0 0 3 0 0 0 -0.7590 0.4655 2.3947 C 0 0 3 0 0 0 1.1268 -0.3332 -0.7312 C 0 0 0.1470 0.2694 -1.5688 O 0 0 -0.7989 1.2761 -3.6928 O 0 0 0.9500 -0.6651 -3.8924 O 0 0 3.4160 3.4700 -3.4794 O 0 0 1.4263 3.2860 -5.1776 O 0 0 3.4225 2.1461 -7.4244 O 0 0 4.9841 0.2298 -6.5693 O 0 0 5.3175 2.7239 -5.8414 O 0 0 -1.6885 1.4834 2.7224 O 0 0 1.2606 1.6768 1.7824 O 0 0 -6.0947 -1.3285 3.7157 H 0 0 0.1266 -2.7721 2.9283 H 0 0 -4.6758 -4.9439 6.1771 H 0 0 -2.9806 -5.1394 5.7978 H 0 0 1.3957 -0.8661 1.3206 H 0 0 -0.3726 1.5434 0.5685 H 0 0 -2.3681 -0.4494 1.2303 H 0 0 -0.2010 0.2074 3.3027 H 0 0 1.3251 -1.3396 -1.1139 H 0 0 2.0484 0.2558 -0.7771 H 0 0 -1.1337 2.0773 -3.2367 H 0 0 4.0439 3.0478 -2.8552 H 0 0 2.9565 2.9967 -7.2782 H 0 0 6.0525 2.5454 -5.2168 H 0 0 -2.3154 1.1101 3.3655 H 0 0 1.7370 1.1350 2.4342 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 66 > 3.33694 > -12.02616 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2165 -2.3014 2.7546 N 0 0 3.0184 -0.9673 2.8608 C 0 0 2.3819 -3.0245 1.9541 C 0 0 2.0791 -0.2077 2.2678 N 0 0 1.3627 -2.3227 1.2908 C 0 0 1.2773 -0.9519 1.4925 C 0 0 0.3758 -2.7489 0.4359 N 0 0 -0.2998 -1.6633 0.1278 C 0 0 0.2079 -0.5457 0.7405 N 0 0 2.5429 -4.3902 1.8135 N 0 0 1.0956 1.0726 6.2263 P 0 0 1.9023 2.1075 5.2868 O 0 0 2.7711 3.4171 5.6516 P 0 0 3.2295 4.0258 4.2283 O 0 0 3.9547 3.3224 2.9683 P 0 0 0.4927 2.8674 1.2076 C 0 0 3 0 0 0 0.7098 1.7305 0.3534 O 0 0 -0.1776 2.2892 2.4406 C 0 0 3 0 0 0 -0.3535 0.7865 0.6027 C 0 0 3 0 0 0 -1.1243 1.2716 1.8329 C 0 0 3 0 0 0 1.8017 3.5992 1.4699 C 0 0 2.7525 2.7262 2.0671 O 0 0 4.5323 4.5691 2.1145 O 0 0 4.9982 2.3128 3.3518 O 0 0 1.6682 4.4775 6.1728 O 0 0 3.8981 3.1684 6.6113 O 0 0 -0.1430 1.9449 6.7882 O 0 0 1.9338 0.4162 7.2844 O 0 0 0.3969 0.0431 5.1964 O 0 0 -2.3208 1.9188 1.4025 O 0 0 -0.8244 3.2781 3.2120 O 0 0 3.7081 -0.4416 3.5121 H 0 0 -1.1603 -1.6258 -0.5264 H 0 0 3.2887 -4.8593 2.3090 H 0 0 1.9224 -4.9245 1.2205 H 0 0 -0.1848 3.5584 0.6888 H 0 0 0.5531 1.7775 3.0703 H 0 0 -0.9861 0.7791 -0.2932 H 0 0 -1.4095 0.4846 2.5379 H 0 0 1.6279 4.4647 2.1174 H 0 0 2.2298 3.9456 0.5238 H 0 0 3.9295 5.3005 1.8626 H 0 0 0.9066 4.6921 5.5932 H 0 0 -0.7296 2.4017 6.1487 H 0 0 -0.0499 -0.7542 5.5521 H 0 0 -2.8828 1.2424 0.9870 H 0 0 -1.3435 2.8209 3.8953 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 67 > 3.3931 > -11.97 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9852 -1.2428 2.2288 N 0 0 3.7538 -0.1011 1.5414 C 0 0 2.9216 -2.0178 2.5835 C 0 0 2.5783 0.4160 1.1395 N 0 0 1.6466 -1.5699 2.2030 C 0 0 1.5560 -0.3743 1.5021 C 0 0 0.4020 -2.1170 2.3938 N 0 0 -0.4285 -1.2831 1.8085 C 0 0 0.2183 -0.2010 1.2624 N 0 0 3.1063 -3.1923 3.2883 N 0 0 1.8996 1.3480 5.4993 P 0 0 2.6038 2.3170 4.4186 O 0 0 4.1303 2.8269 4.2932 P 0 0 4.0761 4.0472 3.2427 O 0 0 3.7254 4.1201 1.6707 P 0 0 0.1738 3.0947 0.3368 C 0 0 3 0 0 0 0.5103 1.7527 -0.0559 O 0 0 -0.5870 2.9331 1.6411 C 0 0 3 0 0 0 -0.4597 0.8485 0.5144 C 0 0 3 0 0 0 -1.4143 1.6953 1.3599 C 0 0 3 0 0 0 1.4307 3.9531 0.4115 C 0 0 2.1857 3.6402 1.5754 O 0 0 3.6645 5.7132 1.3934 O 0 0 4.6778 3.3728 0.7832 O 0 0 4.3948 3.5717 5.7043 O 0 0 5.1292 1.7559 3.9668 O 0 0 0.4200 1.1082 4.8945 O 0 0 1.9068 1.8622 6.9095 O 0 0 2.6171 -0.0856 5.3085 O 0 0 -2.5502 2.0393 0.5680 O 0 0 -1.3598 4.0725 1.9496 O 0 0 4.6358 0.4735 1.2812 H 0 0 -1.5016 -1.4052 1.7474 H 0 0 4.0411 -3.4777 3.5465 H 0 0 2.3165 -3.7647 3.5543 H 0 0 -0.4718 3.5097 -0.4481 H 0 0 0.0931 2.7280 2.4752 H 0 0 -0.9709 0.3500 -0.3178 H 0 0 -1.7814 1.2190 2.2738 H 0 0 1.1566 5.0113 0.4659 H 0 0 2.0560 3.7899 -0.4726 H 0 0 3.0775 6.2677 1.9502 H 0 0 3.7799 4.2817 5.9867 H 0 0 0.3319 0.7524 3.9856 H 0 0 3.5018 -0.2310 5.7061 H 0 0 -3.0301 1.2154 0.3763 H 0 0 -1.9106 3.8518 2.7199 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 68 > 3.39959 > -11.96351 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1737 0.8551 1.4412 N 0 0 2.9359 0.6893 1.9632 C 0 0 4.5256 0.1205 0.3470 C 0 0 1.9479 -0.1256 1.5463 N 0 0 3.5622 -0.7606 -0.1692 C 0 0 2.3296 -0.8213 0.4633 C 0 0 3.5996 -1.6291 -1.2307 N 0 0 2.4168 -2.2070 -1.2447 C 0 0 1.5964 -1.7347 -0.2555 N 0 0 5.7802 0.2486 -0.2190 N 0 0 -4.1123 1.7303 2.0404 P 0 0 -2.6646 1.6769 1.3328 O 0 0 -1.2294 2.2717 1.7658 P 0 0 -0.2703 1.9096 0.5216 O 0 0 -0.4078 2.0545 -1.0782 P 0 0 -1.7758 -1.0497 -0.5444 C 0 0 3 0 0 0 -0.5578 -0.9542 0.2238 O 0 0 -1.9275 -2.5297 -0.8552 C 0 0 3 0 0 0 0.2337 -2.1466 0.0382 C 0 0 3 0 0 0 -0.4876 -2.9647 -1.0325 C 0 0 3 0 0 0 -1.6276 -0.1813 -1.7920 C 0 0 -1.7300 1.2001 -1.4538 O 0 0 -0.9069 3.5808 -1.2730 O 0 0 0.8298 1.7091 -1.8546 O 0 0 -1.4329 3.8708 1.6464 O 0 0 -0.7367 1.8002 3.1021 O 0 0 -4.5493 3.2789 1.8864 O 0 0 -4.1595 1.1965 3.4414 O 0 0 -5.0689 0.9716 0.9812 O 0 0 -0.3381 -4.3586 -0.8486 O 0 0 -2.5040 -3.1617 0.2875 O 0 0 2.7096 1.2959 2.8332 H 0 0 2.1177 -2.9703 -1.9502 H 0 0 6.0400 -0.2973 -1.0293 H 0 0 6.4444 0.8971 0.1810 H 0 0 -2.5883 -0.6774 0.0877 H 0 0 -2.5657 -2.7449 -1.7165 H 0 0 0.2764 -2.6829 0.9944 H 0 0 -0.1587 -2.7066 -2.0454 H 0 0 -0.6785 -0.3555 -2.3075 H 0 0 -2.4401 -0.3918 -2.4951 H 0 0 -0.2489 4.3051 -1.2101 H 0 0 -0.7219 4.4640 1.9698 H 0 0 -5.3848 3.5791 2.3037 H 0 0 -5.0466 -0.0082 0.9412 H 0 0 0.6119 -4.5621 -0.8770 H 0 0 -2.4893 -4.1202 0.1243 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 69 > 3.44409 > -11.91901 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8144 4.5131 -2.3009 N 0 0 1.6665 3.5233 -2.6578 C 0 0 -0.2818 4.1960 -1.5530 C 0 0 1.5969 2.2084 -2.3735 N 0 0 -0.4485 2.8475 -1.2020 C 0 0 0.5078 1.9411 -1.6358 C 0 0 -1.4248 2.2082 -0.4766 N 0 0 -1.0720 0.9402 -0.4697 C 0 0 0.0959 0.7277 -1.1518 N 0 0 -1.1817 5.1708 -1.1656 N 0 0 3.5292 -4.8619 -1.7637 P 0 0 3.4948 -5.9994 -0.6189 O 0 0 2.3308 -6.5089 0.3768 P 0 0 1.6235 -5.1480 0.8761 O 0 0 0.5701 -4.8668 2.0665 P 0 0 0.0890 -2.6317 -0.5675 C 0 0 3 0 0 0 0.6094 -1.3510 -0.1738 O 0 0 -0.6508 -2.3726 -1.8691 C 0 0 3 0 0 0 0.7747 -0.5406 -1.3564 C 0 0 3 0 0 0 0.2274 -1.3352 -2.5421 C 0 0 3 0 0 0 -0.8069 -3.1945 0.5263 C 0 0 -0.0605 -3.4190 1.7184 O 0 0 -0.6248 -5.9195 1.7818 O 0 0 1.1675 -4.9736 3.4399 O 0 0 1.2373 -7.1526 -0.6249 O 0 0 2.8040 -7.4256 1.4661 O 0 0 3.6374 -3.4870 -0.9211 O 0 0 2.4037 -4.9296 -2.7527 O 0 0 5.0090 -5.0274 -2.3928 O 0 0 1.3088 -1.9444 -3.2436 O 0 0 -0.8351 -3.5408 -2.6398 O 0 0 2.5197 3.8324 -3.2521 H 0 0 -1.6228 0.1431 0.0100 H 0 0 -1.0270 6.1310 -1.4405 H 0 0 -1.9926 4.9335 -0.6106 H 0 0 0.9402 -3.3006 -0.7207 H 0 0 -1.6348 -1.9342 -1.6649 H 0 0 1.8458 -0.3292 -1.4563 H 0 0 -0.3213 -0.7317 -3.2713 H 0 0 -1.5930 -2.4773 0.7837 H 0 0 -1.2885 -4.1207 0.1987 H 0 0 -1.3120 -6.0526 2.4690 H 0 0 0.4746 -7.6373 -0.2434 H 0 0 3.6329 -2.6320 -1.4014 H 0 0 5.2557 -4.4859 -3.1725 H 0 0 1.8196 -2.4840 -2.6180 H 0 0 0.0420 -3.9069 -2.8453 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 70 > 3.45971 > -11.90339 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7563 -1.8795 -2.5059 N 0 0 -0.8997 -1.6034 -1.4952 C 0 0 -2.9818 -1.2829 -2.5036 C 0 0 -1.0754 -0.7862 -0.4379 N 0 0 -3.2705 -0.4171 -1.4375 C 0 0 -2.2935 -0.2230 -0.4698 C 0 0 -4.3948 0.3160 -1.1471 N 0 0 -4.1126 0.9403 -0.0249 C 0 0 -2.8502 0.6498 0.4265 N 0 0 -3.8938 -1.5304 -3.5125 N 0 0 3.5305 -1.4412 -3.0683 P 0 0 2.3451 -0.5449 -2.4445 O 0 0 2.3333 0.8857 -1.7010 P 0 0 3.1354 0.6542 -0.3210 O 0 0 2.7764 -0.1600 1.0256 P 0 0 -0.2209 1.9752 2.4323 C 0 0 3 0 0 0 -1.0961 1.9522 1.2817 O 0 0 -0.8224 1.0167 3.4663 C 0 0 3 0 0 0 -2.2664 1.2015 1.6311 C 0 0 3 0 0 0 -1.8064 0.1895 2.6640 C 0 0 3 0 0 0 1.2041 1.6992 1.9680 C 0 0 1.3169 0.3711 1.4743 O 0 0 2.4770 -1.6604 0.5042 O 0 0 3.8311 -0.0862 2.0919 O 0 0 3.3507 1.7845 -2.5795 O 0 0 0.9690 1.4902 -1.5391 O 0 0 4.5030 -1.7450 -1.8136 O 0 0 4.2287 -0.8344 -4.2504 O 0 0 2.8468 -2.8750 -3.3637 O 0 0 -2.8770 -0.2485 3.4816 O 0 0 0.1260 0.1894 4.1127 O 0 0 0.0561 -2.1125 -1.5476 H 0 0 -4.7783 1.6109 0.5018 H 0 0 -3.6498 -2.1601 -4.2647 H 0 0 -4.8028 -1.0874 -3.5054 H 0 0 -0.2577 2.9964 2.8301 H 0 0 -1.3500 1.5823 4.2447 H 0 0 -2.9987 1.8960 2.0637 H 0 0 -1.3153 -0.6902 2.2351 H 0 0 1.9086 1.8351 2.7949 H 0 0 1.4751 2.3865 1.1600 H 0 0 1.7990 -1.7926 -0.1907 H 0 0 4.2628 1.4579 -2.7324 H 0 0 4.1248 -2.1601 -1.0095 H 0 0 2.3041 -2.9839 -4.1735 H 0 0 -3.5247 -0.6864 2.9035 H 0 0 0.7329 0.7684 4.6044 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 71 > 3.45972 > -11.90338 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1216 -0.4143 0.2945 N 0 0 4.9557 -1.0873 0.4296 C 0 0 6.1434 0.7072 -0.4816 C 0 0 3.7557 -0.8057 -0.1104 N 0 0 4.9379 1.0878 -1.0919 C 0 0 3.8162 0.3026 -0.8639 C 0 0 4.6306 2.1443 -1.9143 N 0 0 3.3490 2.0098 -2.1771 C 0 0 2.8069 0.9108 -1.5604 N 0 0 7.3098 1.4299 -0.6483 N 0 0 0.8231 2.2029 2.5866 P 0 0 0.1825 0.8241 3.1257 O 0 0 0.4164 0.0033 4.4956 P 0 0 -0.2029 -1.4556 4.1786 O 0 0 0.1059 -2.5436 3.0252 P 0 0 0.3400 -1.3087 -0.6919 C 0 0 3 0 0 0 0.9917 -0.0578 -0.4064 O 0 0 0.9536 -1.7742 -2.0015 C 0 0 3 0 0 0 1.4070 0.5342 -1.6527 C 0 0 3 0 0 0 1.0996 -0.4702 -2.7610 C 0 0 3 0 0 0 0.5625 -2.2795 0.4579 C 0 0 0.0311 -1.7054 1.6456 O 0 0 1.6802 -2.8626 3.2190 O 0 0 -0.7777 -3.7567 3.0703 O 0 0 2.0120 -0.2560 4.5195 O 0 0 -0.1298 0.6582 5.7300 O 0 0 2.3022 1.7957 2.0810 O 0 0 0.7871 3.3314 3.5753 O 0 0 0.0148 2.4815 1.2155 O 0 0 -0.1416 -0.0969 -3.3587 O 0 0 0.1509 -2.7118 -2.6864 O 0 0 4.9948 -1.9710 1.0572 H 0 0 2.7629 2.6722 -2.7997 H 0 0 7.3229 2.2630 -1.2208 H 0 0 8.1566 1.1244 -0.1886 H 0 0 -0.7338 -1.1063 -0.7942 H 0 0 1.9461 -2.2099 -1.8361 H 0 0 0.8355 1.4625 -1.7732 H 0 0 1.8500 -0.5116 -3.5563 H 0 0 1.6303 -2.4580 0.6145 H 0 0 0.0649 -3.2354 0.2671 H 0 0 2.3180 -2.1175 3.2144 H 0 0 2.6059 0.4746 4.7945 H 0 0 2.9174 2.5032 1.7929 H 0 0 -0.0226 1.7747 0.5369 H 0 0 -0.3922 -0.8106 -3.9700 H 0 0 0.0538 -3.4912 -2.1136 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 72 > 3.4708 > -11.8923 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5707 -3.8034 3.2072 N 0 0 -0.0857 -2.6580 3.5083 C 0 0 1.3863 -3.8235 2.1134 C 0 0 -0.0592 -1.4772 2.8610 N 0 0 1.4856 -2.6385 1.3681 C 0 0 0.7493 -1.5422 1.7919 C 0 0 2.2077 -2.3274 0.2411 N 0 0 1.9174 -1.0696 -0.0158 C 0 0 1.0259 -0.5535 0.8859 N 0 0 2.0788 -4.9684 1.7667 N 0 0 -2.9102 -1.8966 -0.6471 P 0 0 -2.5826 -0.3599 -1.0057 O 0 0 -2.7578 0.4804 -2.3719 P 0 0 -1.9299 1.8396 -2.1175 O 0 0 -2.1199 3.0179 -1.0322 P 0 0 1.0875 2.5401 -0.5113 C 0 0 3 0 0 0 0.3973 1.2809 -0.4516 O 0 0 1.0995 3.0644 0.9137 C 0 0 3 0 0 0 0.4693 0.7875 0.8990 C 0 0 3 0 0 0 1.3034 1.7834 1.6959 C 0 0 3 0 0 0 0.4486 3.4553 -1.5510 C 0 0 -0.8204 3.9694 -1.1644 O 0 0 -3.3001 3.9206 -1.6724 O 0 0 -2.4109 2.5487 0.3640 O 0 0 -1.8379 -0.3194 -3.4338 O 0 0 -4.1799 0.6827 -2.8061 O 0 0 -1.6913 -2.7180 -1.3207 O 0 0 -4.2743 -2.3677 -1.0589 O 0 0 -2.6113 -2.0234 0.9347 O 0 0 0.8217 1.9241 3.0211 O 0 0 2.1634 3.9707 1.1335 O 0 0 -0.7179 -2.6992 4.3886 H 0 0 2.3202 -0.4926 -0.8371 H 0 0 1.9782 -5.8029 2.3284 H 0 0 2.6818 -4.9807 0.9553 H 0 0 2.1114 2.3252 -0.8454 H 0 0 0.1610 3.5486 1.2053 H 0 0 -0.5563 0.7078 1.2772 H 0 0 2.3654 1.5134 1.7447 H 0 0 0.3380 2.9361 -2.5086 H 0 0 1.0973 4.3209 -1.7202 H 0 0 -3.1874 4.2683 -2.5824 H 0 0 -0.8970 -0.4860 -3.2127 H 0 0 -0.7706 -2.4776 -1.0832 H 0 0 -3.2824 -1.6997 1.5724 H 0 0 0.8939 1.0553 3.4517 H 0 0 2.0148 4.7413 0.5596 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 73 > 3.52924 > -11.83386 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5619 2.2903 -0.4848 N 0 0 4.1573 1.7053 0.6673 C 0 0 3.9765 1.9060 -1.6558 C 0 0 3.2185 0.7558 0.8455 N 0 0 2.9829 0.9174 -1.5795 C 0 0 2.6682 0.4082 -0.3284 C 0 0 2.2167 0.3192 -2.5497 N 0 0 1.4517 -0.5350 -1.9038 C 0 0 1.6860 -0.5205 -0.5551 N 0 0 4.3551 2.4745 -2.8577 N 0 0 4.1630 -7.9235 -3.0931 P 0 0 2.8635 -6.9840 -3.2712 O 0 0 1.3773 -7.0884 -2.6520 P 0 0 0.5554 -5.8910 -3.3541 O 0 0 0.7276 -4.2874 -3.3058 P 0 0 -0.4246 -3.1649 0.2815 C 0 0 3 0 0 0 -0.2490 -1.7622 -0.0114 O 0 0 0.7230 -3.5438 1.2110 C 0 0 3 0 0 0 1.0403 -1.3331 0.4632 C 0 0 3 0 0 0 1.8266 -2.5867 0.8173 C 0 0 3 0 0 0 -0.5367 -3.9296 -1.0380 C 0 0 0.6990 -3.8974 -1.7386 O 0 0 2.2769 -4.0580 -3.7106 O 0 0 -0.2433 -3.5320 -4.1670 O 0 0 0.7682 -8.4153 -3.3465 O 0 0 1.3240 -7.0944 -1.1522 O 0 0 3.7663 -9.2790 -3.8778 O 0 0 4.6246 -8.1117 -1.6785 O 0 0 5.2498 -7.2339 -4.0717 O 0 0 2.7017 -2.3655 1.9108 O 0 0 1.1162 -4.8982 1.1183 O 0 0 4.6576 2.0489 1.5664 H 0 0 0.7171 -1.1795 -2.3658 H 0 0 5.0720 3.1871 -2.8702 H 0 0 3.9210 2.1852 -3.7237 H 0 0 -1.3793 -3.2693 0.8099 H 0 0 0.4299 -3.3627 2.2527 H 0 0 0.8746 -0.6875 1.3342 H 0 0 2.4217 -2.9745 -0.0168 H 0 0 -0.8080 -4.9744 -0.8588 H 0 0 -1.3074 -3.4686 -1.6648 H 0 0 2.9736 -4.5170 -3.1951 H 0 0 0.7739 -8.4819 -4.3251 H 0 0 3.1631 -9.9185 -3.4427 H 0 0 6.1701 -7.5733 -4.0710 H 0 0 3.3437 -1.6879 1.6389 H 0 0 1.4743 -5.0533 0.2280 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 74 > 3.55578 > -11.80732 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7783 -1.7398 2.5323 N 0 0 -2.2893 -1.4699 1.3000 C 0 0 -1.9150 -1.7612 3.5876 C 0 0 -1.0203 -1.2057 0.9382 N 0 0 -0.5641 -1.4933 3.3158 C 0 0 -0.2033 -1.2294 2.0014 C 0 0 0.5327 -1.4360 4.1407 N 0 0 1.5382 -1.1343 3.3488 C 0 0 1.1436 -0.9901 2.0424 N 0 0 -2.3661 -2.0326 4.8655 N 0 0 -0.8060 2.8810 1.0597 P 0 0 -1.4401 1.8591 -0.0158 O 0 0 -2.5094 2.0822 -1.2036 P 0 0 -2.8107 0.6089 -1.7817 O 0 0 -2.0065 -0.3528 -2.7951 P 0 0 1.6434 -0.3411 -1.3163 C 0 0 3 0 0 0 1.3381 0.1747 -0.0089 O 0 0 1.8595 -1.8285 -1.0856 C 0 0 3 0 0 0 2.0434 -0.6298 0.9600 C 0 0 3 0 0 0 2.6344 -1.8305 0.2191 C 0 0 3 0 0 0 0.5386 0.0207 -2.3001 C 0 0 -0.6355 -0.7327 -2.0313 O 0 0 -2.8532 -1.7296 -2.7285 O 0 0 -1.8442 0.1957 -4.1834 O 0 0 -3.8738 2.4497 -0.4169 O 0 0 -2.1025 3.0898 -2.2390 O 0 0 -0.1656 4.0551 0.1512 O 0 0 0.1598 2.2657 2.0295 O 0 0 -2.0728 3.6001 1.7582 O 0 0 4.0158 -1.5803 -0.0352 O 0 0 2.5405 -2.4581 -2.1493 O 0 0 -3.0196 -1.4643 0.4984 H 0 0 2.5659 -1.0045 3.6607 H 0 0 -3.3473 -2.2198 5.0202 H 0 0 -1.7249 -2.0461 5.6469 H 0 0 2.5686 0.1446 -1.6540 H 0 0 0.9072 -2.3469 -0.9298 H 0 0 2.8231 0.0078 1.3943 H 0 0 2.5636 -2.7836 0.7523 H 0 0 0.8585 -0.2048 -3.3225 H 0 0 0.2991 1.0862 -2.2271 H 0 0 -3.0106 -2.1477 -1.8556 H 0 0 -4.2040 1.8323 0.2700 H 0 0 -0.7394 4.5228 -0.4924 H 0 0 -2.5558 3.1237 2.4665 H 0 0 4.4682 -1.5530 0.8254 H 0 0 3.4093 -2.0316 -2.2429 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 75 > 3.55733 > -11.80577 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.1539 -0.8564 -2.7549 N 0 0 6.3668 0.2354 -2.6066 C 0 0 6.6878 -2.0630 -2.3209 C 0 0 5.1346 0.3190 -2.0688 N 0 0 5.4090 -2.0848 -1.7430 C 0 0 4.7158 -0.8867 -1.6534 C 0 0 4.6641 -3.1131 -1.2191 N 0 0 3.5421 -2.5538 -0.8188 C 0 0 3.5239 -1.2052 -1.0559 N 0 0 7.4532 -3.2066 -2.4510 N 0 0 -4.8771 0.5451 -1.1248 P 0 0 -4.3639 -0.3873 0.0892 O 0 0 -4.3872 -1.9889 0.2842 P 0 0 -3.7503 -2.2016 1.7534 O 0 0 -2.3026 -1.8207 2.3623 P 0 0 0.5124 -0.8829 0.4052 C 0 0 3 0 0 0 1.9164 -0.6120 0.5496 O 0 0 0.2885 -1.1940 -1.0681 C 0 0 3 0 0 0 2.4557 -0.2719 -0.7436 C 0 0 3 0 0 0 1.2815 -0.2564 -1.7202 C 0 0 3 0 0 0 0.1088 -2.0097 1.3453 C 0 0 -1.2743 -2.2939 1.2085 O 0 0 -2.2805 -0.2059 2.2747 O 0 0 -2.0438 -2.3786 3.7313 O 0 0 -5.9522 -2.3230 0.5129 O 0 0 -3.7259 -2.7781 -0.8069 O 0 0 -4.6144 2.0412 -0.5733 O 0 0 -4.2538 0.2360 -2.4537 O 0 0 -6.4848 0.3956 -1.0628 O 0 0 1.6319 -0.6589 -3.0289 O 0 0 -1.0327 -0.8952 -1.4794 O 0 0 6.7863 1.1672 -2.9703 H 0 0 2.7185 -3.0779 -0.3548 H 0 0 7.1047 -4.0995 -2.1292 H 0 0 8.3699 -3.1495 -2.8730 H 0 0 -0.0382 0.0262 0.6788 H 0 0 0.5063 -2.2374 -1.3228 H 0 0 2.9052 0.7239 -0.6622 H 0 0 0.8605 0.7552 -1.7818 H 0 0 0.6703 -2.9227 1.1203 H 0 0 0.3512 -1.7478 2.3817 H 0 0 -1.5371 0.2808 2.6900 H 0 0 -6.5479 -2.3531 -0.2658 H 0 0 -4.7588 2.8010 -1.1765 H 0 0 -7.0278 0.8157 -1.7634 H 0 0 0.8105 -0.7155 -3.5465 H 0 0 -1.6335 -1.4594 -0.9633 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 76 > 3.56479 > -11.79831 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3748 -3.9291 2.1968 N 0 0 -0.6878 -2.9958 1.2677 C 0 0 0.6859 -3.6997 3.0233 C 0 0 -0.0863 -1.8158 1.0233 N 0 0 1.3858 -2.4958 2.8477 C 0 0 0.9498 -1.6291 1.8556 C 0 0 2.4804 -1.9768 3.4969 N 0 0 2.7088 -0.8212 2.9112 C 0 0 1.8070 -0.5626 1.9127 N 0 0 1.0460 -4.6235 3.9863 N 0 0 -2.1213 -1.2350 -3.1216 P 0 0 -2.3645 -1.1312 -1.5351 O 0 0 -3.4003 -0.3387 -0.5911 P 0 0 -3.2363 1.2145 -1.0034 O 0 0 -3.3473 2.5552 -0.1109 P 0 0 0.0270 1.4735 -0.1697 C 0 0 3 0 0 0 0.5038 1.2420 1.1673 O 0 0 1.2561 1.4295 -1.0625 C 0 0 3 0 0 0 1.8024 0.6284 1.0848 C 0 0 3 0 0 0 2.0901 0.3636 -0.3879 C 0 0 3 0 0 0 -0.7072 2.8049 -0.2347 C 0 0 -1.8886 2.7499 0.5586 O 0 0 -3.4700 3.7371 -1.2081 O 0 0 -4.4788 2.5347 0.8769 O 0 0 -4.8587 -0.7209 -1.1722 O 0 0 -3.2312 -0.6067 0.8765 O 0 0 -3.3869 -2.0781 -3.6687 O 0 0 -0.7941 -1.8194 -3.5112 O 0 0 -2.3829 0.2510 -3.6976 O 0 0 3.4648 0.5373 -0.6858 O 0 0 0.9306 1.0562 -2.3883 O 0 0 -1.5379 -3.2319 0.6368 H 0 0 3.5059 -0.1359 3.1660 H 0 0 0.5164 -5.4794 4.0805 H 0 0 1.8331 -4.4517 4.5969 H 0 0 -0.6615 0.6590 -0.4123 H 0 0 1.7925 2.3861 -1.0877 H 0 0 2.5262 1.3321 1.5139 H 0 0 1.7955 -0.6377 -0.7222 H 0 0 -0.9520 3.0625 -1.2682 H 0 0 -0.0866 3.6059 0.1800 H 0 0 -2.8249 3.7885 -1.9442 H 0 0 -5.0792 -0.4839 -2.0974 H 0 0 -4.2947 -1.7521 -3.4965 H 0 0 -1.6695 0.9199 -3.6259 H 0 0 3.9601 -0.1159 -0.1625 H 0 0 0.3489 1.7449 -2.7521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 77 > 3.56615 > -11.79695 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3149 -0.3768 -0.6940 N 0 0 4.9123 -1.6078 -1.0899 C 0 0 4.3813 0.4940 -0.2125 C 0 0 3.6715 -2.1324 -1.0803 N 0 0 3.0532 0.0439 -0.1624 C 0 0 2.7868 -1.2453 -0.5993 C 0 0 1.8990 0.6592 0.2547 N 0 0 0.9495 -0.2327 0.0719 C 0 0 1.4370 -1.4076 -0.4323 N 0 0 4.7411 1.7618 0.2044 N 0 0 0.1517 3.3867 1.6768 P 0 0 -1.1124 2.3818 1.6538 O 0 0 -2.3871 2.2706 0.6708 P 0 0 -3.3769 1.2546 1.4395 O 0 0 -3.2685 -0.3102 1.8142 P 0 0 -1.6149 -2.9504 -0.4725 C 0 0 3 0 0 0 -0.3731 -2.7582 0.2280 O 0 0 -1.4198 -2.2460 -1.8059 C 0 0 3 0 0 0 0.6808 -2.6068 -0.7465 C 0 0 3 0 0 0 0.0273 -2.5726 -2.1284 C 0 0 3 0 0 0 -2.7726 -2.4465 0.3800 C 0 0 -2.7622 -1.0264 0.4572 O 0 0 -1.9809 -0.3825 2.7899 O 0 0 -4.5243 -0.8829 2.4063 O 0 0 -3.1312 3.6953 0.8465 O 0 0 -2.0773 1.8944 -0.7481 O 0 0 0.6089 3.4662 0.1290 O 0 0 1.2320 2.9960 2.6418 O 0 0 -0.5157 4.8332 1.9481 O 0 0 0.1486 -3.8559 -2.7394 O 0 0 -2.3141 -2.6950 -2.8010 O 0 0 5.6958 -2.2577 -1.4644 H 0 0 -0.0978 -0.0799 0.2880 H 0 0 5.7091 2.0486 0.1544 H 0 0 4.0467 2.4032 0.5629 H 0 0 -1.7497 -4.0302 -0.6140 H 0 0 -1.5199 -1.1595 -1.7035 H 0 0 1.3560 -3.4619 -0.6277 H 0 0 0.4761 -1.8512 -2.8179 H 0 0 -2.7002 -2.8652 1.3898 H 0 0 -3.7291 -2.7473 -0.0583 H 0 0 -1.1303 -0.0030 2.4829 H 0 0 -2.7694 4.4787 0.3802 H 0 0 1.4417 3.9326 -0.0962 H 0 0 0.0706 5.6018 2.1141 H 0 0 -0.2161 -4.5239 -2.1353 H 0 0 -3.2162 -2.5033 -2.4932 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 78 > 3.5953 > -11.7678 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4361 1.5351 3.6404 N 0 0 0.1577 1.6915 2.4354 C 0 0 -0.3654 0.3176 4.2497 C 0 0 0.8349 0.7844 1.7072 N 0 0 0.3268 -0.6992 3.5728 C 0 0 0.8820 -0.4001 2.3352 C 0 0 0.5763 -2.0055 3.9144 N 0 0 1.2675 -2.4932 2.9083 C 0 0 1.4695 -1.5639 1.9168 N 0 0 -0.9541 0.1080 5.4826 N 0 0 -2.8367 -0.7336 0.3299 P 0 0 -2.0762 0.6621 0.0575 O 0 0 -2.5107 1.9919 -0.7476 P 0 0 -1.1945 2.9241 -0.7511 O 0 0 0.2715 2.7672 -1.4063 P 0 0 2.0903 -0.7107 -1.3508 C 0 0 3 0 0 0 2.5399 -0.6198 0.0142 O 0 0 0.9125 -1.6700 -1.2979 C 0 0 3 0 0 0 2.1972 -1.8498 0.6885 C 0 0 3 0 0 0 1.4033 -2.7028 -0.3037 C 0 0 3 0 0 0 1.7762 0.6758 -1.8981 C 0 0 0.6105 1.1948 -1.2741 O 0 0 0.0081 2.9865 -2.9867 O 0 0 1.3037 3.6886 -0.8227 O 0 0 -2.6427 1.4813 -2.2756 O 0 0 -3.7428 2.6608 -0.2106 O 0 0 -4.2659 -0.2885 0.9411 O 0 0 -2.0841 -1.7074 1.1887 O 0 0 -3.2166 -1.3003 -1.1345 O 0 0 2.2945 -3.6117 -0.9482 O 0 0 0.5843 -2.2103 -2.5595 O 0 0 0.0739 2.6802 1.9977 H 0 0 1.6424 -3.5052 2.8353 H 0 0 -1.4437 0.8660 5.9381 H 0 0 -0.9003 -0.7955 5.9331 H 0 0 2.9155 -1.1294 -1.9412 H 0 0 0.0226 -1.1810 -0.8885 H 0 0 3.1374 -2.3273 0.9891 H 0 0 0.5891 -3.2904 0.1311 H 0 0 1.5929 0.6266 -2.9759 H 0 0 2.6130 1.3555 -1.7067 H 0 0 -0.6656 2.4402 -3.4430 H 0 0 -1.9088 0.9610 -2.6658 H 0 0 -4.8274 0.3326 0.4303 H 0 0 -2.5262 -1.7604 -1.6577 H 0 0 2.6173 -4.2301 -0.2706 H 0 0 1.3602 -2.6960 -2.8876 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 79 > 3.67872 > -11.68438 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.4586 4.1127 -2.4870 N 0 0 1.3802 2.7637 -2.4160 C 0 0 1.7323 4.8128 -1.3488 C 0 0 1.5389 1.9677 -1.3424 N 0 0 1.9129 4.0728 -0.1696 C 0 0 1.8038 2.6909 -0.2443 C 0 0 2.1909 4.4679 1.1162 N 0 0 2.2488 3.3525 1.8103 C 0 0 2.0212 2.2457 1.0319 N 0 0 1.8237 6.1919 -1.3703 N 0 0 -5.5837 -2.9134 1.6079 P 0 0 -5.3691 -1.7293 0.5329 O 0 0 -4.0246 -0.9809 0.0430 P 0 0 -3.2094 -2.1418 -0.7291 O 0 0 -1.8258 -2.0738 -1.5612 P 0 0 1.4140 -1.0709 0.4045 C 0 0 3 0 0 0 0.9172 0.1717 0.9339 O 0 0 2.8809 -0.8221 0.1046 C 0 0 3 0 0 0 2.0195 0.8834 1.5307 C 0 0 3 0 0 0 3.2814 0.0594 1.2681 C 0 0 3 0 0 0 0.6097 -1.4708 -0.8224 C 0 0 -0.7343 -1.7146 -0.4237 O 0 0 -1.5305 -3.6263 -1.9027 O 0 0 -1.8600 -1.1584 -2.7499 O 0 0 -4.5510 -0.0286 -1.1523 O 0 0 -3.2666 -0.2745 1.1279 O 0 0 -5.1880 -2.2269 3.0172 O 0 0 -4.8677 -4.1980 1.3124 O 0 0 -7.1920 -3.0439 1.7063 O 0 0 4.4267 0.8297 0.9614 O 0 0 3.6099 -2.0351 0.0858 O 0 0 1.1600 2.2576 -3.3496 H 0 0 2.4515 3.2835 2.8705 H 0 0 1.6840 6.6883 -2.2397 H 0 0 2.0269 6.7084 -0.5253 H 0 0 1.2875 -1.8318 1.1859 H 0 0 3.0320 -0.3123 -0.8534 H 0 0 1.8238 0.9364 2.6083 H 0 0 3.5193 -0.5615 2.1407 H 0 0 1.0148 -2.3809 -1.2756 H 0 0 0.6060 -0.6687 -1.5665 H 0 0 -0.7752 -3.8484 -2.4876 H 0 0 -3.9251 0.6055 -1.5624 H 0 0 -4.2389 -2.1120 3.2369 H 0 0 -7.6717 -3.5289 1.0015 H 0 0 4.6155 1.3919 1.7319 H 0 0 4.5510 -1.8070 -0.0037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 80 > 3.71432 > -11.64878 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2332 -5.2645 2.5226 N 0 0 -2.4049 -4.4948 1.4220 C 0 0 -1.4376 -4.8012 3.5301 C 0 0 -1.8850 -3.2822 1.1544 N 0 0 -0.8461 -3.5413 3.3495 C 0 0 -1.1095 -2.8653 2.1672 C 0 0 -0.0114 -2.8015 4.1532 N 0 0 0.2321 -1.7011 3.4735 C 0 0 -0.4069 -1.6946 2.2622 N 0 0 -1.2317 -5.5520 4.6720 N 0 0 -0.9399 0.0988 -4.0531 P 0 0 -0.6516 1.5368 -4.7205 O 0 0 0.5195 2.6316 -4.5519 P 0 0 0.8861 2.6214 -2.9815 O 0 0 2.0592 3.3586 -2.1523 P 0 0 1.1081 1.1345 0.8895 C 0 0 3 0 0 0 1.0282 -0.2918 1.0532 O 0 0 -0.3246 1.6554 0.8350 C 0 0 3 0 0 0 -0.3470 -0.6509 1.2594 C 0 0 3 0 0 0 -1.0774 0.6247 1.6474 C 0 0 3 0 0 0 1.9066 1.4308 -0.3725 C 0 0 1.9130 2.8249 -0.6328 O 0 0 3.4145 2.6599 -2.6930 O 0 0 2.0503 4.8549 -2.2780 O 0 0 1.7984 1.9349 -5.2534 O 0 0 0.1823 3.9861 -5.1045 O 0 0 0.5065 -0.6186 -3.9764 O 0 0 -1.9910 -0.7171 -4.7483 O 0 0 -1.2752 0.4136 -2.5047 O 0 0 -2.4412 0.5837 1.2665 O 0 0 -0.4412 2.9540 1.3888 O 0 0 -3.0465 -4.9133 0.6542 H 0 0 0.8585 -0.8846 3.8064 H 0 0 -1.6736 -6.4566 4.7611 H 0 0 -0.6409 -5.2082 5.4171 H 0 0 1.6359 1.5507 1.7570 H 0 0 -0.7084 1.6975 -0.1897 H 0 0 -0.7284 -1.0628 0.3172 H 0 0 -1.0232 0.8483 2.7193 H 0 0 1.4885 0.8795 -1.2224 H 0 0 2.9400 1.0874 -0.2535 H 0 0 3.4906 1.6825 -2.6683 H 0 0 2.0836 1.0454 -4.9567 H 0 0 1.2244 -0.1869 -3.4668 H 0 0 -2.1782 0.7134 -2.2664 H 0 0 -2.8565 -0.1530 1.7466 H 0 0 -0.1122 2.9270 2.3033 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 81 > 3.71743 > -11.64567 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 0 0 999 V2000 4.7133 3.4784 0.5974 N 0 0 5.0869 2.2023 0.8521 C 0 0 3.4318 3.7171 0.1938 C 0 0 4.3533 1.0758 0.7639 N 0 0 2.5821 2.6063 0.0702 C 0 0 3.1021 1.3542 0.3656 C 0 0 1.2645 2.5059 -0.3072 N 0 0 0.9877 1.2212 -0.2440 C 0 0 2.0672 0.4810 0.1620 N 0 0 3.0021 5.0030 -0.0762 N 0 0 -1.7345 2.1058 2.7114 P 0 0 -3.0636 1.4071 2.1197 O 0 0 -3.3051 0.6179 0.7305 P 0 0 -2.4986 -0.7592 0.9467 O 0 0 -2.7653 -2.0700 1.8454 P 0 0 0.1965 -2.2972 0.3600 C 0 0 1 0 0 0 0.9629 -1.3509 1.1236 O 0 0 1.1907 -2.9321 -0.5962 C 0 0 2 0 0 0 2.1059 -0.9595 0.3395 C 0 0 1 0 0 0 2.0469 -1.7389 -0.9720 C 0 0 1 0 0 0 -0.4832 -3.2901 1.2913 C 0 0 -1.2981 -2.6156 2.2441 O 0 0 -3.3152 -1.4684 3.2431 O 0 0 -3.6793 -3.0814 1.2165 O 0 0 -4.8581 0.1778 0.8144 O 0 0 -2.9310 1.3914 -0.4993 O 0 0 -2.1160 2.4905 4.2333 O 0 0 -1.2344 3.2655 1.8988 O 0 0 -0.6589 0.9125 2.8794 O 0 0 3.3374 -2.1575 -1.3823 O 0 0 0.5563 -3.5140 -1.7188 O 0 0 6.1155 2.0715 1.1702 H 0 0 0.0304 0.7763 -0.4791 H 0 0 2.0509 5.1772 -0.3720 H 0 0 3.6437 5.7771 0.0294 H 0 0 -0.5616 -1.7364 -0.1969 H 0 0 1.7967 -3.7043 -0.1079 H 0 0 3.0009 -1.2044 0.9226 H 0 0 1.5986 -1.1707 -1.7958 H 0 0 -1.0884 -4.0119 0.7336 H 0 0 0.2653 -3.8461 1.8656 H 0 0 -2.7830 -0.7946 3.7158 H 0 0 -5.2743 -0.2478 0.0347 H 0 0 -2.4443 1.7863 4.8318 H 0 0 -0.8835 0.1328 3.4296 H 0 0 3.8712 -1.3569 -1.5231 H 0 0 0.0255 -2.8281 -2.1580 H 0 0 2 1 2 0 2 32 1 0 3 1 1 0 3 10 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 8 33 1 0 9 6 1 0 9 8 1 0 9 19 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 27 1 0 11 28 2 0 11 29 1 0 12 13 1 0 13 14 1 0 13 25 1 0 13 26 2 0 14 15 1 0 15 22 1 0 15 23 1 0 15 24 2 0 16 21 1 0 16 36 1 0 17 16 1 0 18 16 1 0 18 31 1 0 18 37 1 0 19 17 1 0 19 38 1 0 20 18 1 0 20 19 1 0 20 30 1 0 20 39 1 0 21 22 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 82 > 3.72161 > -11.64149 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.3833 -4.0551 3.4394 N 0 0 2.1067 -3.8103 3.8189 C 0 0 3.8945 -3.3675 2.3772 C 0 0 1.2187 -2.9508 3.2832 N 0 0 3.0471 -2.4436 1.7458 C 0 0 1.7603 -2.2988 2.2426 C 0 0 3.2473 -1.6041 0.6764 N 0 0 2.1089 -0.9599 0.5275 C 0 0 1.1733 -1.3497 1.4474 N 0 0 5.1928 -3.5813 1.9539 N 0 0 -0.5962 6.1563 -3.1313 P 0 0 -1.3845 5.2243 -4.1865 O 0 0 -1.5629 3.6211 -4.2433 P 0 0 -2.4922 3.2735 -2.9719 O 0 0 -3.0930 1.8730 -2.4398 P 0 0 -1.1391 0.9092 0.3877 C 0 0 3 0 0 0 -0.6847 -0.4545 0.2988 O 0 0 -0.3340 1.5123 1.5245 C 0 0 3 0 0 0 -0.1845 -0.8523 1.5937 C 0 0 3 0 0 0 -0.2861 0.3639 2.5127 C 0 0 3 0 0 0 -0.9259 1.6152 -0.9431 C 0 0 -1.8024 1.0505 -1.9143 O 0 0 -3.8763 2.2887 -1.0869 O 0 0 -3.9331 1.1283 -3.4362 O 0 0 -2.5472 3.3975 -5.5058 O 0 0 -0.2768 2.8508 -4.3125 O 0 0 0.9617 5.8454 -3.4323 O 0 0 -0.9951 5.9664 -1.6968 O 0 0 -0.7877 7.6612 -3.6860 O 0 0 -1.5130 0.2937 3.2372 O 0 0 -0.9383 2.6771 2.0442 O 0 0 1.7535 -4.3845 4.6686 H 0 0 1.9140 -0.2073 -0.2241 H 0 0 5.7713 -4.2556 2.4361 H 0 0 5.5699 -3.0697 1.1677 H 0 0 -2.2103 0.8847 0.6237 H 0 0 0.6805 1.7578 1.1875 H 0 0 -0.8040 -1.6896 1.9345 H 0 0 0.5245 0.4633 3.2412 H 0 0 0.0948 1.4629 -1.3078 H 0 0 -1.1036 2.6913 -0.8510 H 0 0 -4.7712 2.6834 -1.1609 H 0 0 -3.4050 3.8725 -5.5278 H 0 0 1.2986 5.9602 -4.3463 H 0 0 -1.6307 8.1293 -3.5061 H 0 0 -1.4582 -0.4786 3.8259 H 0 0 -0.4382 2.9361 2.8369 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 83 > 3.72236 > -11.64074 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1842 -0.1589 1.6081 N 0 0 2.8329 -0.1858 1.6751 C 0 0 4.8087 -0.9403 0.6806 C 0 0 1.9685 -0.9009 0.9314 N 0 0 3.9931 -1.7250 -0.1499 C 0 0 2.6189 -1.6534 0.0320 C 0 0 4.3017 -2.5983 -1.1646 N 0 0 3.1419 -3.0473 -1.5928 C 0 0 2.0901 -2.5067 -0.8985 N 0 0 6.1870 -0.9497 0.5741 N 0 0 -2.5637 5.6395 0.1053 P 0 0 -2.4248 4.0355 0.1910 O 0 0 -3.5177 2.8602 0.3555 P 0 0 -2.6189 1.5217 0.4380 O 0 0 -1.3744 1.1123 1.3819 P 0 0 -1.3623 -2.5186 -0.0697 C 0 0 3 0 0 0 0.0005 -2.9819 0.0887 O 0 0 -1.4888 -2.0139 -1.5071 C 0 0 3 0 0 0 0.6945 -2.8052 -1.1580 C 0 0 3 0 0 0 -0.0546 -1.7077 -1.8943 C 0 0 3 0 0 0 -1.6526 -1.4646 0.9957 C 0 0 -0.8829 -0.2953 0.7610 O 0 0 -0.2024 2.1287 0.9249 O 0 0 -1.6553 1.0970 2.8557 O 0 0 -4.0551 3.0432 1.8690 O 0 0 -4.5882 2.8274 -0.6951 O 0 0 -3.5791 5.8765 -1.1294 O 0 0 -1.2540 6.3630 -0.0152 O 0 0 -3.4352 6.0503 1.4017 O 0 0 0.1394 -1.7547 -3.2935 O 0 0 -1.9914 -3.0896 -2.3018 O 0 0 2.3882 0.4552 2.4289 H 0 0 3.0023 -3.7574 -2.3967 H 0 0 6.7408 -0.3738 1.1936 H 0 0 6.6475 -1.5321 -0.1116 H 0 0 -2.0115 -3.3837 0.1089 H 0 0 -2.1717 -1.1678 -1.6270 H 0 0 0.6594 -3.7568 -1.7035 H 0 0 0.2291 -0.7120 -1.5356 H 0 0 -1.3895 -1.8428 1.9888 H 0 0 -2.7169 -1.2072 0.9850 H 0 0 -0.2256 3.0539 1.2492 H 0 0 -4.7060 3.7523 2.0575 H 0 0 -4.4523 5.4295 -1.1184 H 0 0 -3.5356 7.0003 1.6233 H 0 0 1.0868 -1.6168 -3.4630 H 0 0 -1.9553 -2.8021 -3.2302 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 84 > 3.73133 > -11.63177 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9405 -3.0189 5.6706 N 0 0 2.9758 -1.6933 5.3963 C 0 0 2.2111 -3.8371 4.8581 C 0 0 2.3726 -1.0233 4.3951 N 0 0 1.5412 -3.2359 3.7814 C 0 0 1.6666 -1.8632 3.6224 C 0 0 0.7423 -3.7657 2.7971 N 0 0 0.3894 -2.7390 2.0540 C 0 0 0.9187 -1.5628 2.5161 N 0 0 2.1433 -5.1972 5.0954 N 0 0 -1.8278 -1.1029 -4.0885 P 0 0 -3.3127 -0.6770 -3.6273 O 0 0 -4.2892 0.5364 -4.0473 P 0 0 -3.5657 1.8636 -3.4744 O 0 0 -3.2817 2.3069 -1.9462 P 0 0 -0.7811 0.2163 0.2298 C 0 0 3 0 0 0 -0.6597 -0.0670 1.6309 O 0 0 0.5618 0.8008 -0.1781 C 0 0 3 0 0 0 0.7375 -0.2459 1.9333 C 0 0 3 0 0 0 1.5135 -0.0491 0.6350 C 0 0 3 0 0 0 -1.9569 1.1473 -0.0134 C 0 0 -2.2124 1.2230 -1.4066 O 0 0 -2.4076 3.6579 -2.1040 O 0 0 -4.5189 2.4597 -1.1091 O 0 0 -4.1008 0.6637 -5.6476 O 0 0 -5.7135 0.3704 -3.6028 O 0 0 -2.0686 -1.8432 -5.5061 O 0 0 -1.0706 -1.9294 -3.0900 O 0 0 -1.0980 0.2743 -4.5121 O 0 0 2.7337 0.6360 0.8598 O 0 0 0.8076 0.6626 -1.5630 O 0 0 3.5702 -1.0911 6.0753 H 0 0 -0.2392 -2.7897 1.1756 H 0 0 2.6378 -5.5935 5.8830 H 0 0 1.6015 -5.8003 4.4911 H 0 0 -0.9579 -0.7293 -0.3001 H 0 0 0.6593 1.8590 0.0932 H 0 0 1.0065 0.4991 2.6909 H 0 0 1.7432 -0.9882 0.1176 H 0 0 -1.7591 2.1479 0.3883 H 0 0 -2.8513 0.7647 0.4904 H 0 0 -1.5955 3.6351 -2.6535 H 0 0 -3.2007 0.8089 -6.0091 H 0 0 -2.5539 -1.3684 -6.2137 H 0 0 -0.7598 0.8691 -3.8109 H 0 0 3.2710 0.0851 1.4544 H 0 0 0.1667 1.2297 -2.0232 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 85 > 3.75949 > -11.60361 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3302 -3.7530 0.6773 N 0 0 -3.8895 -2.5225 0.7564 C 0 0 -1.9817 -3.8717 0.8469 C 0 0 -3.2907 -1.3384 0.9878 N 0 0 -1.2620 -2.6927 1.0954 C 0 0 -1.9681 -1.4993 1.1491 C 0 0 0.0779 -2.4718 1.3037 N 0 0 0.1866 -1.1721 1.4748 C 0 0 -1.0248 -0.5370 1.3898 N 0 0 -1.3636 -5.1056 0.7718 N 0 0 2.1246 -2.4253 -3.5514 P 0 0 1.8533 -0.8352 -3.5062 O 0 0 1.2938 0.1013 -2.3167 P 0 0 1.1115 1.5566 -2.9920 O 0 0 0.3646 2.8810 -2.4451 P 0 0 0.3495 2.5224 1.0091 C 0 0 3 0 0 0 -0.5043 1.5235 0.4274 O 0 0 -0.2994 2.8754 2.3358 C 0 0 3 0 0 0 -1.2537 0.8920 1.4799 C 0 0 3 0 0 0 -0.8094 1.5243 2.7957 C 0 0 3 0 0 0 0.4823 3.7041 0.0597 C 0 0 1.1802 3.2801 -1.1069 O 0 0 0.8135 4.0165 -3.5057 O 0 0 -1.1226 2.7287 -2.3024 O 0 0 -0.2236 -0.4176 -2.1118 O 0 0 2.1313 0.0920 -1.0714 O 0 0 2.8267 -2.6492 -4.9905 O 0 0 0.9146 -3.2819 -3.3173 O 0 0 3.3321 -2.6710 -2.5067 O 0 0 -1.8983 1.6768 3.6902 O 0 0 0.6237 3.4391 3.2478 O 0 0 -4.9642 -2.4875 0.6135 H 0 0 1.1104 -0.6401 1.6572 H 0 0 -1.9167 -5.9313 0.5874 H 0 0 -0.3638 -5.1903 0.8961 H 0 0 1.3358 2.0634 1.1547 H 0 0 -1.1303 3.5800 2.2114 H 0 0 -2.3159 1.0787 1.2852 H 0 0 -0.0257 0.9591 3.3126 H 0 0 1.0681 4.5048 0.5214 H 0 0 -0.4942 4.1128 -0.2195 H 0 0 1.7694 4.1458 -3.6829 H 0 0 -0.8262 -0.4373 -2.8854 H 0 0 3.6291 -2.1297 -5.2102 H 0 0 3.1298 -2.6961 -1.5472 H 0 0 -2.2482 0.7887 3.8761 H 0 0 1.3634 2.8175 3.3563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 86 > 3.81062 > -11.55248 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4064 -3.4116 0.9590 N 0 0 2.7925 -2.8296 -0.0982 C 0 0 3.1614 -2.9230 2.2090 C 0 0 1.9344 -1.7914 -0.1071 N 0 0 2.2778 -1.8373 2.3092 C 0 0 1.7218 -1.3420 1.1399 C 0 0 1.8303 -1.1242 3.3931 N 0 0 1.0203 -0.2143 2.8941 C 0 0 0.9196 -0.2993 1.5328 N 0 0 3.7662 -3.4810 3.3195 N 0 0 2.8900 3.1155 4.8609 P 0 0 3.4484 1.8647 4.0095 O 0 0 4.8950 1.5551 3.3653 P 0 0 5.1487 2.7521 2.3136 O 0 0 4.5471 3.0049 0.8370 P 0 0 0.8026 2.6838 0.0089 C 0 0 3 0 0 0 1.0579 1.2793 -0.1736 O 0 0 0.0391 2.7849 1.3191 C 0 0 3 0 0 0 0.1280 0.5216 0.6337 C 0 0 3 0 0 0 -0.8245 1.5398 1.2638 C 0 0 3 0 0 0 2.1168 3.4505 -0.0385 C 0 0 2.9471 3.0670 1.0512 O 0 0 4.9602 4.5382 0.5305 O 0 0 5.0089 2.0162 -0.1943 O 0 0 5.9282 1.8834 4.5647 O 0 0 5.0418 0.1786 2.7857 O 0 0 2.9577 4.3598 3.8312 O 0 0 3.5954 3.3608 6.1631 O 0 0 1.3047 2.8418 5.0065 O 0 0 -1.9206 1.7554 0.3727 O 0 0 -0.7045 3.9816 1.4071 O 0 0 3.0241 -3.2583 -1.0672 H 0 0 0.4930 0.5226 3.4827 H 0 0 4.3987 -4.2612 3.2052 H 0 0 3.5854 -3.1145 4.2442 H 0 0 0.1808 3.0201 -0.8306 H 0 0 0.7168 2.7288 2.1773 H 0 0 -0.4078 -0.1679 -0.0297 H 0 0 -1.2489 1.2607 2.2313 H 0 0 1.9398 4.5280 0.0320 H 0 0 2.6353 3.2391 -0.9799 H 0 0 4.7053 5.2339 1.1732 H 0 0 5.8989 2.7680 4.9874 H 0 0 2.5043 4.2838 2.9649 H 0 0 0.9937 2.2098 5.6890 H 0 0 -2.4232 0.9242 0.3250 H 0 0 -1.2589 3.9223 2.2037 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 87 > 3.86063 > -11.50247 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2792 -4.3925 0.5030 N 0 0 -2.5341 -3.2441 -0.1675 C 0 0 -1.4119 -4.3579 1.5560 C 0 0 -2.0416 -2.0111 0.0570 N 0 0 -0.8381 -3.1161 1.8711 C 0 0 -1.1946 -2.0208 1.0981 C 0 0 0.0595 -2.7478 2.8440 N 0 0 0.2517 -1.4584 2.6624 C 0 0 -0.4916 -0.9684 1.6224 N 0 0 -1.1199 -5.5044 2.2714 N 0 0 1.2491 -1.3186 -2.2104 P 0 0 0.0386 -0.2605 -2.1117 O 0 0 -0.6448 0.7552 -3.1593 P 0 0 0.5206 1.7982 -3.5482 O 0 0 1.0933 3.1248 -2.8330 P 0 0 1.0126 2.1488 0.9621 C 0 0 3 0 0 0 0.8294 0.7406 0.7318 O 0 0 0.1708 2.4505 2.1955 C 0 0 3 0 0 0 -0.5055 0.3950 1.1323 C 0 0 3 0 0 0 -0.9681 1.4456 2.1425 C 0 0 3 0 0 0 0.5578 2.9131 -0.2794 C 0 0 1.4902 2.6740 -1.3312 O 0 0 2.5315 3.3207 -3.5478 O 0 0 0.1951 4.3244 -2.9311 O 0 0 -0.8148 -0.1207 -4.5076 O 0 0 -1.9152 1.3946 -2.6795 O 0 0 0.6497 -2.5222 -3.1079 O 0 0 1.8004 -1.7719 -0.8897 O 0 0 2.3405 -0.6307 -3.1825 O 0 0 -2.1393 2.0900 1.6502 O 0 0 0.9544 2.2081 3.3632 O 0 0 -3.2287 -3.3308 -0.9960 H 0 0 0.9136 -0.8393 3.2508 H 0 0 -1.5557 -6.3796 2.0140 H 0 0 -0.4773 -5.4764 3.0514 H 0 0 2.0821 2.3117 1.1355 H 0 0 -0.1599 3.4926 2.2361 H 0 0 -1.1336 0.4147 0.2347 H 0 0 -1.2087 1.0299 3.1267 H 0 0 0.5415 3.9897 -0.0827 H 0 0 -0.4340 2.5966 -0.6137 H 0 0 3.1681 2.5747 -3.5414 H 0 0 -0.0154 -0.4984 -4.9315 H 0 0 0.2835 -2.3252 -3.9952 H 0 0 2.9460 0.0452 -2.8103 H 0 0 -2.8358 1.4144 1.5833 H 0 0 1.3515 1.3247 3.2851 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 88 > 3.87776 > -11.48534 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6413 -2.2831 3.0054 N 0 0 -2.3041 -2.0887 1.7092 C 0 0 -1.7000 -2.0603 3.9672 C 0 0 -1.1251 -1.6880 1.1980 N 0 0 -0.4316 -1.6405 3.5370 C 0 0 -0.2275 -1.4786 2.1737 C 0 0 0.7119 -1.3393 4.2370 N 0 0 1.5920 -0.9971 3.3215 C 0 0 1.0702 -1.0597 2.0545 N 0 0 -1.9984 -2.2410 5.3048 N 0 0 0.7551 3.7609 -0.9405 P 0 0 -0.7714 3.2441 -0.9274 O 0 0 -2.0292 3.5275 -1.8974 P 0 0 -1.6842 2.7691 -3.2784 O 0 0 -1.2922 1.2498 -3.6531 P 0 0 1.2576 -0.6586 -1.4065 C 0 0 3 0 0 0 0.9007 -0.1500 -0.1093 O 0 0 1.7961 -2.0594 -1.1481 C 0 0 3 0 0 0 1.8060 -0.7163 0.8505 C 0 0 3 0 0 0 2.5031 -1.9068 0.1864 C 0 0 3 0 0 0 0.0483 -0.5802 -2.3239 C 0 0 -0.2979 0.7907 -2.4689 O 0 0 -2.6514 0.4163 -3.3874 O 0 0 -0.7343 1.0855 -5.0377 O 0 0 -3.2055 2.6425 -1.2298 O 0 0 -2.3699 4.9815 -2.0509 O 0 0 1.2677 3.4543 -2.4428 O 0 0 1.6244 3.1727 0.1328 O 0 0 0.6524 5.3726 -0.9038 O 0 0 3.8680 -1.5728 -0.0523 O 0 0 0.7457 -3.0109 -1.0272 O 0 0 -3.0903 -2.2811 0.9871 H 0 0 2.6129 -0.6952 3.5132 H 0 0 -2.9272 -2.5359 5.5731 H 0 0 -1.3015 -2.0678 6.0163 H 0 0 2.0562 -0.0046 -1.7806 H 0 0 2.4543 -2.3888 -1.9579 H 0 0 2.5165 0.0725 1.1266 H 0 0 2.4795 -2.8202 0.7903 H 0 0 -0.8173 -1.0929 -1.8934 H 0 0 0.2757 -1.0075 -3.3053 H 0 0 -3.0799 0.4526 -2.5075 H 0 0 -3.0186 1.7141 -0.9770 H 0 0 0.7598 3.8153 -3.2003 H 0 0 0.4917 5.8176 -0.0446 H 0 0 4.2917 -1.4478 0.8141 H 0 0 0.1383 -2.7085 -0.3317 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 89 > 3.88511 > -11.47799 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0506 3.6424 0.4292 N 0 0 2.4207 2.9443 1.4035 C 0 0 3.0509 3.1420 -0.8404 C 0 0 1.7606 1.7740 1.3085 N 0 0 2.3884 1.9222 -1.0468 C 0 0 1.7835 1.3192 0.0460 C 0 0 2.2092 1.1621 -2.1770 N 0 0 1.5114 0.1187 -1.7812 C 0 0 1.2248 0.1681 -0.4435 N 0 0 3.6802 3.8182 -1.8686 N 0 0 5.1173 -7.4162 -2.4942 P 0 0 3.8730 -6.4865 -2.9258 O 0 0 2.3064 -6.5699 -2.5464 P 0 0 1.6431 -5.3864 -3.4205 O 0 0 1.7323 -3.7788 -3.3153 P 0 0 -0.5092 -2.8643 -0.2190 C 0 0 3 0 0 0 -0.4880 -1.4505 -0.5080 O 0 0 0.3891 -3.0643 0.9972 C 0 0 3 0 0 0 0.4865 -0.8114 0.3339 C 0 0 3 0 0 0 1.3649 -1.9120 0.9054 C 0 0 3 0 0 0 -0.1371 -3.6283 -1.4896 C 0 0 1.2281 -3.4166 -1.8235 O 0 0 3.3216 -3.4858 -3.2479 O 0 0 1.0236 -3.0447 -4.4172 O 0 0 1.8071 -7.9061 -3.3073 O 0 0 1.9972 -6.5277 -1.0796 O 0 0 6.4118 -6.7024 -3.1456 O 0 0 4.9664 -8.8629 -2.8679 O 0 0 5.2985 -7.1623 -0.9091 O 0 0 1.8576 -1.5762 2.1913 O 0 0 1.0396 -4.3187 1.0076 O 0 0 2.4528 3.3886 2.3924 H 0 0 1.1903 -0.6918 -2.4200 H 0 0 4.1427 4.6970 -1.6796 H 0 0 3.6787 3.4453 -2.8083 H 0 0 -1.5425 -3.1245 0.0380 H 0 0 -0.2050 -2.9878 1.9166 H 0 0 -0.0563 -0.2681 1.1170 H 0 0 2.2208 -2.1608 0.2678 H 0 0 -0.2971 -4.7021 -1.3526 H 0 0 -0.7597 -3.2844 -2.3226 H 0 0 3.8554 -3.9276 -2.5537 H 0 0 2.0147 -8.7802 -2.9136 H 0 0 6.5878 -5.7597 -2.9403 H 0 0 5.4179 -6.2441 -0.5858 H 0 0 2.4062 -0.7792 2.0955 H 0 0 1.6554 -4.3221 1.7601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 90 > 3.88684 > -11.47626 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.9822 0.9243 2.3342 N 0 0 4.7141 1.3514 2.1300 C 0 0 6.3482 -0.2976 1.8494 C 0 0 3.7085 0.7265 1.4882 N 0 0 5.3688 -1.0336 1.1641 C 0 0 4.1100 -0.4681 1.0259 C 0 0 5.4068 -2.2739 0.5749 N 0 0 4.1957 -2.4627 0.0953 C 0 0 3.3747 -1.3931 0.3302 N 0 0 7.6302 -0.7795 2.0363 N 0 0 -2.4036 2.6577 0.7641 P 0 0 -1.9518 1.2248 1.3538 O 0 0 -1.2075 0.8304 2.7316 P 0 0 -0.9586 -0.7536 2.5768 O 0 0 -1.9695 -2.0114 2.5593 P 0 0 0.0386 -2.4882 0.2038 C 0 0 3 0 0 0 1.2185 -2.0588 0.9019 O 0 0 0.5379 -2.8068 -1.2003 C 0 0 3 0 0 0 1.9772 -1.2657 -0.0250 C 0 0 3 0 0 0 1.5829 -1.7245 -1.4367 C 0 0 3 0 0 0 -0.6172 -3.6368 0.9583 C 0 0 -0.9907 -3.2689 2.2852 O 0 0 -2.3558 -2.1865 4.1198 O 0 0 -3.1419 -1.8914 1.6307 O 0 0 0.2721 1.4556 2.5474 O 0 0 -1.9227 1.2511 3.9808 O 0 0 -1.0045 3.3932 0.4284 O 0 0 -3.3453 3.4361 1.6344 O 0 0 -2.9865 2.2858 -0.6973 O 0 0 0.9715 -0.6361 -2.1254 O 0 0 1.1560 -4.0869 -1.2526 O 0 0 4.4777 2.3277 2.5385 H 0 0 3.8685 -3.3501 -0.4274 H 0 0 7.8970 -1.6863 1.6776 H 0 0 8.3063 -0.2209 2.5391 H 0 0 -0.6373 -1.6260 0.1593 H 0 0 -0.2776 -2.7958 -1.9299 H 0 0 1.6916 -0.2182 0.1315 H 0 0 2.4246 -2.0703 -2.0447 H 0 0 -1.5072 -3.9939 0.4307 H 0 0 0.0755 -4.4770 1.0663 H 0 0 -3.0019 -1.5661 4.5194 H 0 0 0.9015 1.4129 3.2985 H 0 0 -0.4881 3.7863 1.1639 H 0 0 -3.4215 2.9879 -1.2264 H 0 0 1.6463 0.0566 -2.2291 H 0 0 1.8068 -4.1399 -0.5331 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 91 > 3.90786 > -11.45524 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3982 -3.6048 2.6173 N 0 0 -3.9008 -2.9235 1.5585 C 0 0 -3.7171 -3.5682 3.7992 C 0 0 -2.7823 -2.1775 1.4885 N 0 0 -2.5326 -2.8157 3.8317 C 0 0 -2.1439 -2.1660 2.6689 C 0 0 -1.6294 -2.5814 4.8408 N 0 0 -0.7103 -1.8073 4.3047 C 0 0 -0.9790 -1.5232 2.9918 N 0 0 -4.1849 -4.2484 4.9079 N 0 0 3.5990 0.5954 -3.3245 P 0 0 2.1382 1.2476 -3.5267 O 0 0 1.4835 2.0743 -4.7477 P 0 0 0.0329 2.5370 -4.2151 O 0 0 -0.5203 2.9528 -2.7576 P 0 0 -0.7011 0.2200 0.0594 C 0 0 3 0 0 0 -0.9915 0.2626 1.4652 O 0 0 0.6491 -0.4716 -0.0719 C 0 0 3 0 0 0 -0.1522 -0.6974 2.1322 C 0 0 3 0 0 0 0.5900 -1.4796 1.0557 C 0 0 3 0 0 0 -0.7280 1.6301 -0.5099 C 0 0 -0.4316 1.5889 -1.8956 O 0 0 0.6530 3.8805 -2.1420 O 0 0 -1.8768 3.5964 -2.7731 O 0 0 2.3308 3.4509 -4.7798 O 0 0 1.4548 1.3417 -6.0576 O 0 0 3.7759 -0.3749 -4.6059 O 0 0 3.8069 -0.0903 -2.0056 O 0 0 4.6419 1.7936 -3.6188 O 0 0 1.8946 -1.8369 1.4781 O 0 0 0.8138 -1.0950 -1.3322 O 0 0 -4.4825 -2.9883 0.6454 H 0 0 0.1636 -1.4255 4.8151 H 0 0 -5.0426 -4.7795 4.8436 H 0 0 -3.6779 -4.2204 5.7822 H 0 0 -1.4791 -0.3752 -0.4359 H 0 0 1.4825 0.2257 0.0743 H 0 0 0.5394 -0.1398 2.7756 H 0 0 0.0709 -2.3936 0.7447 H 0 0 -0.0003 2.2691 0.0027 H 0 0 -1.7161 2.0781 -0.3570 H 0 0 1.5549 3.5057 -2.0535 H 0 0 2.3900 3.9975 -3.9682 H 0 0 3.6764 0.0044 -5.5051 H 0 0 4.8223 2.4496 -2.9124 H 0 0 1.8012 -2.4135 2.2555 H 0 0 0.0777 -1.7163 -1.4640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 92 > 3.91312 > -11.44998 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2974 -1.3022 -3.0372 N 0 0 -1.3020 -1.0569 -2.1539 C 0 0 -3.5642 -0.9107 -2.7193 C 0 0 -1.3723 -0.4574 -0.9506 N 0 0 -3.7456 -0.2718 -1.4825 C 0 0 -2.6315 -0.0852 -0.6750 C 0 0 -4.8717 0.2332 -0.8794 N 0 0 -4.4542 0.7172 0.2698 C 0 0 -3.1027 0.5529 0.4404 N 0 0 -4.6151 -1.1388 -3.5879 N 0 0 3.7069 -2.1210 -1.7580 P 0 0 4.0127 -0.6128 -2.2427 O 0 0 3.3311 0.7870 -1.8171 P 0 0 3.6987 0.9518 -0.2556 O 0 0 3.3443 2.1044 0.8156 P 0 0 -0.1041 0.8006 2.1141 C 0 0 3 0 0 0 -1.0566 1.4313 1.2384 O 0 0 -0.7541 -0.5171 2.4955 C 0 0 3 0 0 0 -2.3747 0.9865 1.6207 C 0 0 3 0 0 0 -2.2033 -0.1085 2.6741 C 0 0 3 0 0 0 1.2313 0.6337 1.4060 C 0 0 1.7738 1.9260 1.1540 O 0 0 4.1060 1.6187 2.1576 O 0 0 3.7243 3.4894 0.3762 O 0 0 4.2596 1.8924 -2.5443 O 0 0 1.8694 0.8950 -2.1391 O 0 0 2.2583 -2.4467 -2.3963 O 0 0 3.7877 -2.3381 -0.2749 O 0 0 4.7096 -3.0441 -2.6246 O 0 0 -2.3905 0.4636 3.9677 O 0 0 -0.1795 -1.0788 3.6559 O 0 0 -0.3159 -1.3873 -2.4591 H 0 0 -5.0782 1.1929 1.0143 H 0 0 -4.4432 -1.6007 -4.4704 H 0 0 -5.5531 -0.8459 -3.3506 H 0 0 0.0284 1.4532 2.9870 H 0 0 -0.6692 -1.2378 1.6736 H 0 0 -2.9031 1.8610 2.0189 H 0 0 -2.8954 -0.9511 2.5814 H 0 0 1.1048 0.1288 0.4442 H 0 0 1.9227 0.0547 2.0246 H 0 0 3.9584 0.7105 2.4959 H 0 0 5.2270 1.8792 -2.3826 H 0 0 2.1310 -2.3380 -3.3627 H 0 0 5.6461 -3.1190 -2.3433 H 0 0 -3.3197 0.7442 4.0287 H 0 0 -0.7200 -1.8475 3.9057 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 93 > 3.93551 > -11.42759 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2100 -2.8763 4.2642 N 0 0 -2.1908 -2.4609 2.9763 C 0 0 -1.1025 -2.6723 5.0338 C 0 0 -1.1984 -1.8467 2.3052 N 0 0 -0.0069 -2.0400 4.4253 C 0 0 -0.1283 -1.6654 3.0944 C 0 0 1.2315 -1.6991 4.9133 N 0 0 1.8508 -1.1287 3.9028 C 0 0 1.0676 -1.0796 2.7779 N 0 0 -1.0749 -3.0754 6.3554 N 0 0 -0.1217 4.6855 -2.2594 P 0 0 -0.6344 4.2387 -3.7210 O 0 0 -1.8759 3.3341 -4.2118 P 0 0 -1.6924 1.9275 -3.4440 O 0 0 -0.5692 0.7778 -3.5935 P 0 0 0.4242 -0.1412 -0.5157 C 0 0 3 0 0 0 0.3633 0.1400 0.8901 O 0 0 1.0698 -1.5179 -0.6293 C 0 0 3 0 0 0 1.4880 -0.5002 1.5141 C 0 0 3 0 0 0 2.0578 -1.5195 0.5230 C 0 0 3 0 0 0 -0.9649 -0.0030 -1.1184 C 0 0 -0.9636 -0.3422 -2.4966 O 0 0 -0.9501 0.0676 -4.9961 O 0 0 0.8472 1.2709 -3.5248 O 0 0 -3.1574 3.9934 -3.4799 O 0 0 -2.0096 3.2140 -5.7021 O 0 0 1.2175 5.5367 -2.5708 O 0 0 0.0837 3.5644 -1.2827 O 0 0 -1.1674 5.8149 -1.7694 O 0 0 3.3178 -1.0519 0.0481 O 0 0 0.1200 -2.5606 -0.4489 O 0 0 -3.0969 -2.6486 2.4104 H 0 0 2.8579 -0.7346 3.9251 H 0 0 -1.8853 -3.5261 6.7576 H 0 0 -0.2532 -2.9231 6.9245 H 0 0 1.0973 0.6025 -0.9594 H 0 0 1.5392 -1.6592 -1.6079 H 0 0 2.2139 0.2874 1.7513 H 0 0 2.2089 -2.5139 0.9563 H 0 0 -1.3422 1.0162 -0.9784 H 0 0 -1.6812 -0.6548 -0.6064 H 0 0 -1.8603 -0.2762 -5.1193 H 0 0 -3.1617 4.0631 -2.5019 H 0 0 1.1622 6.2976 -3.1873 H 0 0 -2.0164 5.5359 -1.3659 H 0 0 3.9245 -1.0304 0.8080 H 0 0 -0.3294 -2.4203 0.4009 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 94 > 3.95267 > -11.41043 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6484 3.3518 -1.2249 N 0 0 1.6029 2.4955 -1.1477 C 0 0 3.8989 2.8862 -0.9399 C 0 0 1.6071 1.1910 -0.8152 N 0 0 4.0119 1.5339 -0.5807 C 0 0 2.8520 0.7735 -0.5395 C 0 0 5.1030 0.7692 -0.2444 N 0 0 4.6189 -0.4304 -0.0035 C 0 0 3.2590 -0.4785 -0.1628 N 0 0 4.9984 3.7213 -1.0066 N 0 0 -5.6762 1.6118 1.3178 P 0 0 -5.3769 0.2457 0.5161 O 0 0 -4.2932 -0.9398 0.6677 P 0 0 -2.8842 -0.1680 0.8055 O 0 0 -1.9002 0.1127 2.0533 P 0 0 0.1216 -1.7172 0.2982 C 0 0 3 0 0 0 1.3545 -1.3224 0.9236 O 0 0 0.5060 -2.7588 -0.7398 C 0 0 3 0 0 0 2.4386 -1.6582 0.0380 C 0 0 3 0 0 0 1.8254 -2.2135 -1.2421 C 0 0 3 0 0 0 -0.8486 -2.2471 1.3440 C 0 0 -1.1600 -1.2920 2.3519 O 0 0 -0.7442 1.0434 1.4105 O 0 0 -2.5662 0.7293 3.2495 O 0 0 -4.5746 -1.5248 2.1484 O 0 0 -4.3479 -1.9642 -0.4278 O 0 0 -4.2962 2.4450 1.1959 O 0 0 -6.8891 2.3600 0.8478 O 0 0 -5.7117 1.1648 2.8697 O 0 0 2.6200 -3.2498 -1.7925 O 0 0 -0.4625 -2.8354 -1.7680 O 0 0 0.6329 2.9183 -1.3856 H 0 0 5.2008 -1.2941 0.2885 H 0 0 5.9241 3.3735 -0.7960 H 0 0 4.8767 4.6894 -1.2708 H 0 0 -0.3048 -0.8350 -0.1909 H 0 0 0.6312 -3.7556 -0.2997 H 0 0 3.0572 -2.4078 0.5464 H 0 0 1.6688 -1.4562 -2.0189 H 0 0 -1.7772 -2.5950 0.8822 H 0 0 -0.4018 -3.1003 1.8658 H 0 0 -0.1063 1.4876 2.0085 H 0 0 -4.1071 -2.3394 2.4310 H 0 0 -4.2771 3.3757 1.5051 H 0 0 -6.5199 0.7339 3.2204 H 0 0 3.4848 -2.8658 -2.0171 H 0 0 -0.1120 -3.4296 -2.4533 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 95 > 3.99076 > -11.37234 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5042 2.0928 -2.8978 N 0 0 2.3309 1.4505 -3.1073 C 0 0 3.9966 2.1572 -1.6274 C 0 0 1.5376 0.8322 -2.2119 N 0 0 3.2416 1.5426 -0.6169 C 0 0 2.0611 0.9123 -0.9781 C 0 0 3.4509 1.4307 0.7336 N 0 0 2.4215 0.7453 1.1855 C 0 0 1.5554 0.3877 0.1881 N 0 0 5.1901 2.8013 -1.3611 N 0 0 5.6323 -1.6810 -0.4114 P 0 0 6.0915 -3.2276 -0.3228 O 0 0 5.1916 -4.5571 -0.1399 P 0 0 4.2520 -4.5346 -1.4525 O 0 0 2.7014 -4.9315 -1.6528 P 0 0 -0.0808 -2.6135 -0.0661 C 0 0 3 0 0 0 0.3005 -1.3773 -0.6914 O 0 0 0.3149 -2.4574 1.3966 C 0 0 3 0 0 0 0.2933 -0.3267 0.3022 C 0 0 3 0 0 0 -0.0308 -1.0019 1.6435 C 0 0 3 0 0 0 0.4986 -3.7915 -0.8383 C 0 0 1.9183 -3.7542 -0.8632 O 0 0 2.4338 -4.5860 -3.2099 O 0 0 2.3451 -6.3300 -1.2422 O 0 0 6.2268 -5.7591 -0.4452 O 0 0 4.4602 -4.6615 1.1656 O 0 0 5.0135 -1.3866 1.0514 O 0 0 4.7142 -1.3796 -1.5597 O 0 0 7.0126 -0.8434 -0.4169 O 0 0 -1.4347 -0.9017 1.8874 O 0 0 1.7078 -2.6541 1.5860 O 0 0 1.9859 1.4311 -4.1355 H 0 0 2.2748 0.4907 2.2249 H 0 0 5.5510 2.8493 -0.4179 H 0 0 5.7071 3.2284 -2.1173 H 0 0 -1.1751 -2.6711 -0.1380 H 0 0 -0.2332 -3.1594 2.0327 H 0 0 -0.4854 0.3928 0.0201 H 0 0 0.4768 -0.5781 2.5114 H 0 0 0.1762 -4.7340 -0.3838 H 0 0 0.1454 -3.7595 -1.8748 H 0 0 2.7618 -5.2066 -3.8949 H 0 0 6.8737 -6.0160 0.2456 H 0 0 5.5594 -1.5737 1.8444 H 0 0 6.9772 0.1246 -0.5713 H 0 0 -1.6418 0.0419 2.0002 H 0 0 1.9025 -2.4845 2.5233 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 96 > 3.99297 > -11.37013 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2039 -1.4263 3.9333 N 0 0 -2.1526 -1.4148 2.5809 C 0 0 -1.0477 -1.2434 4.6337 C 0 0 -1.0837 -1.2425 1.7808 N 0 0 0.1278 -1.0528 3.8902 C 0 0 0.0319 -1.0640 2.5053 C 0 0 1.4278 -0.8465 4.2839 N 0 0 2.1091 -0.7346 3.1646 C 0 0 1.3085 -0.8568 2.0572 N 0 0 -1.0486 -1.2484 6.0161 N 0 0 -2.0279 3.4847 -0.8347 P 0 0 -1.2610 4.2111 -2.0518 O 0 0 -0.1621 3.7161 -3.1222 P 0 0 -0.8766 2.5337 -3.9576 O 0 0 -0.6097 0.9405 -3.9601 P 0 0 0.7671 -0.9647 -1.3885 C 0 0 3 0 0 0 0.7651 -0.2295 -0.1514 O 0 0 1.1979 -2.3752 -1.0079 C 0 0 3 0 0 0 1.7932 -0.7775 0.6895 C 0 0 3 0 0 0 2.2037 -2.1303 0.1013 C 0 0 3 0 0 0 -0.6030 -0.8573 -2.0397 C 0 0 -0.8232 0.4951 -2.4234 O 0 0 -1.9089 0.3486 -4.7193 O 0 0 0.7033 0.5371 -4.5665 O 0 0 -0.1118 4.9373 -4.1814 O 0 0 1.1716 3.3557 -2.5348 O 0 0 -2.9421 2.3665 -1.5606 O 0 0 -2.7858 4.3990 0.0825 O 0 0 -0.8787 2.6103 -0.1084 O 0 0 3.5028 -2.0130 -0.4733 O 0 0 0.1076 -3.1394 -0.5074 O 0 0 -3.1005 -1.5650 2.0755 H 0 0 3.1754 -0.5673 3.0923 H 0 0 -1.9162 -1.3906 6.5152 H 0 0 -0.1902 -1.1149 6.5334 H 0 0 1.5282 -0.4924 -2.0223 H 0 0 1.6151 -2.9095 -1.8669 H 0 0 2.6241 -0.0613 0.6896 H 0 0 2.2325 -2.9387 0.8397 H 0 0 -1.4001 -1.1160 -1.3361 H 0 0 -0.6804 -1.5121 -2.9137 H 0 0 -2.8001 0.5877 -4.3868 H 0 0 -0.9465 5.2301 -4.6051 H 0 0 -3.7881 2.6415 -1.9737 H 0 0 -0.2567 3.0585 0.5032 H 0 0 4.1239 -1.8217 0.2502 H 0 0 -0.2972 -2.6494 0.2276 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 97 > 4.03545 > -11.32765 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3038 -3.2566 6.0039 N 0 0 -0.8053 -2.7996 5.3755 C 0 0 1.4851 -3.2693 5.3212 C 0 0 -0.9291 -2.3321 4.1181 N 0 0 1.4641 -2.8024 3.9979 C 0 0 0.2531 -2.3639 3.4834 C 0 0 2.4578 -2.6864 3.0566 N 0 0 1.8649 -2.1901 1.9913 C 0 0 0.5293 -1.9733 2.1987 N 0 0 2.6446 -3.7256 5.9192 N 0 0 -2.5918 4.8916 -2.4167 P 0 0 -1.7160 3.7940 -3.2090 O 0 0 -0.1743 3.8081 -3.6839 P 0 0 0.0158 2.4335 -4.5073 O 0 0 -0.1040 0.8881 -4.0544 P 0 0 -0.1611 -0.4686 -0.8413 C 0 0 3 0 0 0 0.0274 -1.6732 -0.0848 O 0 0 -0.0676 0.6717 0.1667 C 0 0 3 0 0 0 -0.4409 -1.4420 1.2553 C 0 0 3 0 0 0 -0.6871 0.0620 1.4099 C 0 0 3 0 0 0 0.8377 -0.4317 -1.9876 C 0 0 0.7511 0.7996 -2.6862 O 0 0 -1.6417 0.7580 -3.5707 O 0 0 0.2945 -0.0934 -5.1187 O 0 0 -0.1411 4.9426 -4.8352 O 0 0 0.8186 4.0164 -2.5775 O 0 0 -3.9935 4.1328 -2.1456 O 0 0 -2.7327 6.2138 -3.1128 O 0 0 -1.9251 4.9738 -0.9475 O 0 0 -2.0913 0.3070 1.3894 O 0 0 1.2819 1.0356 0.4276 O 0 0 -1.7153 -2.8121 5.9657 H 0 0 2.3567 -1.9727 1.0530 H 0 0 2.6183 -4.0540 6.8748 H 0 0 3.5188 -3.7334 5.4113 H 0 0 -1.1815 -0.5010 -1.2430 H 0 0 -0.5924 1.5637 -0.1902 H 0 0 -1.3592 -2.0280 1.3811 H 0 0 -0.2846 0.4796 2.3388 H 0 0 0.6675 -1.2747 -2.6672 H 0 0 1.8628 -0.5470 -1.6189 H 0 0 -1.9779 1.3796 -2.8904 H 0 0 -0.7636 4.8701 -5.5897 H 0 0 -3.9817 3.2678 -1.6833 H 0 0 -1.1023 5.4945 -0.8292 H 0 0 -2.4714 -0.1191 2.1768 H 0 0 1.7678 0.2412 0.7020 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 98 > 4.11749 > -11.24561 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8509 -3.4218 2.9942 N 0 0 0.7001 -2.9423 2.4657 C 0 0 3.0059 -2.7243 2.7911 C 0 0 0.5096 -1.8279 1.7333 N 0 0 2.9158 -1.5441 2.0373 C 0 0 1.6687 -1.1750 1.5557 C 0 0 3.8677 -0.6279 1.6621 N 0 0 3.2142 0.2810 0.9699 C 0 0 1.8798 -0.0062 0.8719 N 0 0 4.2055 -3.1710 3.3121 N 0 0 6.8385 7.5585 0.9907 P 0 0 5.4322 6.8405 1.3195 O 0 0 4.0178 6.8353 0.5430 P 0 0 4.2800 5.9740 -0.7960 O 0 0 4.7503 4.4454 -1.0153 P 0 0 1.1284 2.8929 -0.7432 C 0 0 3 0 0 0 1.4408 1.4961 -0.8997 O 0 0 0.9227 3.0778 0.7510 C 0 0 3 0 0 0 0.8506 0.7733 0.2035 C 0 0 3 0 0 0 0.1875 1.8032 1.1173 C 0 0 3 0 0 0 2.2264 3.7507 -1.3593 C 0 0 3.4560 3.5384 -0.6776 O 0 0 4.9265 4.3311 -2.6190 O 0 0 5.9809 4.0656 -0.2426 O 0 0 3.0965 5.8682 1.4534 O 0 0 3.4330 8.1966 0.3025 O 0 0 7.1742 7.1002 -0.5230 O 0 0 7.9358 7.2707 1.9737 O 0 0 6.4819 9.1264 0.8336 O 0 0 -1.1902 1.9153 0.7643 O 0 0 0.1963 4.2515 1.0450 O 0 0 -0.1864 -3.5367 2.6591 H 0 0 3.6605 1.1585 0.5250 H 0 0 4.2293 -4.0265 3.8499 H 0 0 5.0595 -2.6517 3.1600 H 0 0 0.1973 3.0898 -1.2904 H 0 0 1.8814 3.1109 1.2807 H 0 0 0.1315 0.0651 -0.2239 H 0 0 0.2386 1.5753 2.1865 H 0 0 1.9576 4.8099 -1.3030 H 0 0 2.3668 3.4704 -2.4078 H 0 0 4.1900 4.6076 -3.2044 H 0 0 3.4210 4.9672 1.6648 H 0 0 6.5129 7.2691 -1.2274 H 0 0 6.3703 9.6703 1.6421 H 0 0 -1.6127 1.0644 0.9725 H 0 0 -0.0034 4.2404 1.9965 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 99 > 4.13646 > -11.22664 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6575 -4.0370 -0.8664 N 0 0 -1.7348 -3.3700 -0.1351 C 0 0 -3.6210 -3.3206 -1.5132 C 0 0 -1.6164 -2.0437 0.0618 N 0 0 -3.5855 -1.9245 -1.3719 C 0 0 -2.5794 -1.3741 -0.5895 C 0 0 -4.3963 -0.9401 -1.8825 N 0 0 -3.8956 0.1856 -1.4224 C 0 0 -2.7910 -0.0225 -0.6354 N 0 0 -4.5861 -3.9558 -2.2717 N 0 0 2.4279 2.1270 -2.0916 P 0 0 3.5021 2.3463 -0.9071 O 0 0 4.8474 1.5481 -0.5096 P 0 0 4.3612 0.0323 -0.2400 O 0 0 3.4399 -0.5773 0.9387 P 0 0 -0.1686 0.8761 1.3927 C 0 0 3 0 0 0 -0.6435 0.6928 0.0458 O 0 0 -1.3897 0.6471 2.2642 C 0 0 3 0 0 0 -2.0424 1.0413 0.0124 C 0 0 3 0 0 0 -2.4819 1.3145 1.4510 C 0 0 3 0 0 0 0.9713 -0.0892 1.6769 C 0 0 2.0665 0.2660 0.8432 O 0 0 3.0438 -2.0405 0.3754 O 0 0 4.0881 -0.5824 2.2927 O 0 0 5.6622 1.4425 -1.9018 O 0 0 5.6247 2.1620 0.6183 O 0 0 1.2997 3.2436 -1.7881 O 0 0 1.9050 0.7254 -2.2138 O 0 0 3.1633 2.6836 -3.4178 O 0 0 -2.4638 2.7232 1.6780 O 0 0 -1.2329 1.1960 3.5551 O 0 0 -0.9920 -3.9880 0.3576 H 0 0 -4.2868 1.1743 -1.6214 H 0 0 -4.5794 -4.9639 -2.3469 H 0 0 -5.3007 -3.4229 -2.7487 H 0 0 0.2003 1.9069 1.4758 H 0 0 -1.5979 -0.4251 2.3589 H 0 0 -2.1347 1.9305 -0.6227 H 0 0 -3.4823 0.9511 1.7054 H 0 0 0.6843 -1.1195 1.4467 H 0 0 1.2864 -0.0258 2.7231 H 0 0 2.6279 -2.1085 -0.5104 H 0 0 5.2182 1.0466 -2.6816 H 0 0 1.5739 4.1809 -1.6969 H 0 0 2.7306 2.5581 -4.2890 H 0 0 -3.1518 3.1165 1.1142 H 0 0 -2.0875 1.1153 4.0117 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 100 > 4.14378 > -11.21932 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4958 4.9527 1.6511 N 0 0 0.7637 4.4567 1.6816 C 0 0 -1.3746 4.4521 0.7353 C 0 0 1.3100 3.4977 0.9098 N 0 0 -0.9019 3.4461 -0.1210 C 0 0 0.4138 3.0343 0.0243 C 0 0 -1.5159 2.7441 -1.1277 N 0 0 -0.5972 1.9157 -1.5785 C 0 0 0.5910 2.0475 -0.9138 N 0 0 -2.6722 4.9232 0.6670 N 0 0 -1.6448 -0.0503 2.1451 P 0 0 -1.3467 -1.5224 2.7308 O 0 0 -2.1015 -2.9290 2.4909 P 0 0 -1.5495 -3.4305 1.0597 O 0 0 -0.0702 -3.6396 0.4491 P 0 0 2.3765 -0.9036 -0.6081 C 0 0 3 0 0 0 1.9040 0.3300 -0.0432 O 0 0 1.8223 -0.9162 -2.0274 C 0 0 3 0 0 0 1.8201 1.3017 -1.1077 C 0 0 3 0 0 0 1.9849 0.5386 -2.4309 C 0 0 3 0 0 0 2.0269 -2.0771 0.2974 C 0 0 0.6274 -2.1820 0.5201 O 0 0 0.6970 -4.4993 1.5848 O 0 0 -0.0553 -4.2720 -0.9131 O 0 0 -1.3840 -3.9155 3.5518 O 0 0 -3.5956 -2.8649 2.6120 O 0 0 -0.2815 0.7759 2.4018 O 0 0 -2.8716 0.6029 2.7136 O 0 0 -1.6889 -0.2385 0.5423 O 0 0 3.3144 0.7288 -2.9158 O 0 0 0.4469 -1.2654 -2.0417 O 0 0 1.4190 4.8909 2.4290 H 0 0 -0.7562 1.2021 -2.3742 H 0 0 -3.3218 4.5492 -0.0115 H 0 0 -2.9752 5.6477 1.3034 H 0 0 3.4715 -0.8281 -0.6515 H 0 0 2.3721 -1.6181 -2.6623 H 0 0 2.6430 2.0141 -0.9703 H 0 0 1.3025 0.8538 -3.2244 H 0 0 2.4142 -3.0069 -0.1332 H 0 0 2.4897 -1.9355 1.2795 H 0 0 0.7234 -4.1546 2.5026 H 0 0 -1.7499 -4.8160 3.6833 H 0 0 0.5609 0.4247 2.0421 H 0 0 -0.9193 -0.6456 0.0905 H 0 0 3.4107 1.6713 -3.1356 H 0 0 0.1416 -1.2116 -2.9634 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 101 > 4.15303 > -11.21007 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0698 -3.9812 1.9509 N 0 0 -2.8177 -3.2374 0.8478 C 0 0 -2.4282 -3.6677 3.1136 C 0 0 -1.9897 -2.1835 0.7139 N 0 0 -1.5399 -2.5818 3.0808 C 0 0 -1.3786 -1.9114 1.8775 C 0 0 -0.7562 -2.0157 4.0566 N 0 0 -0.1336 -1.0204 3.4615 C 0 0 -0.4710 -0.9184 2.1391 N 0 0 -2.6539 -4.3959 4.2664 N 0 0 2.5736 5.0511 8.4284 P 0 0 1.6536 4.7410 7.1399 O 0 0 1.9177 4.9900 5.5673 P 0 0 3.0477 3.9124 5.1608 O 0 0 3.0499 2.2981 5.1829 P 0 0 1.3984 1.8845 1.6183 C 0 0 3 0 0 0 1.3530 0.4491 1.5187 O 0 0 -0.0194 2.2887 1.9897 C 0 0 3 0 0 0 0.0037 0.0617 1.1765 C 0 0 3 0 0 0 -0.8417 1.3347 1.1445 C 0 0 3 0 0 0 2.4764 2.3109 2.6064 C 0 0 2.1606 1.8436 3.9118 O 0 0 4.5690 1.9172 4.7790 O 0 0 2.6021 1.7017 6.4866 O 0 0 0.5733 4.4282 4.8674 O 0 0 2.2540 6.4086 5.2107 O 0 0 1.7687 4.3549 9.6456 O 0 0 2.8840 6.5030 8.6489 O 0 0 3.8737 4.1081 8.2556 O 0 0 -0.9103 1.8098 -0.1991 O 0 0 -0.2895 3.6491 1.7271 O 0 0 -3.3556 -3.5315 -0.0470 H 0 0 0.5642 -0.3502 3.9426 H 0 0 -3.3016 -5.1718 4.2486 H 0 0 -2.1772 -4.1616 5.1265 H 0 0 1.6700 2.2781 0.6302 H 0 0 -0.2206 2.0935 3.0488 H 0 0 0.0505 -0.4352 0.2008 H 0 0 -1.8672 1.2199 1.5086 H 0 0 2.5647 3.4014 2.6227 H 0 0 3.4371 1.8765 2.3132 H 0 0 4.9619 2.3032 3.9678 H 0 0 0.2840 3.5118 5.0633 H 0 0 1.5377 3.4041 9.5770 H 0 0 4.5882 4.3930 7.6471 H 0 0 -1.4078 1.1516 -0.7141 H 0 0 -0.1675 3.7998 0.7743 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 102 > 4.16133 > -11.20177 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4180 -4.0613 0.8388 N 0 0 1.1606 -2.9311 0.8931 C 0 0 -0.9248 -3.9739 1.0640 C 0 0 0.7573 -1.6712 1.1434 N 0 0 -1.4456 -2.7016 1.3466 C 0 0 -0.5650 -1.6295 1.3704 C 0 0 -2.7249 -2.2824 1.6216 N 0 0 -2.6249 -0.9853 1.8176 C 0 0 -1.3356 -0.5411 1.6826 N 0 0 -1.7248 -5.1001 1.0174 N 0 0 -2.0292 0.0867 -3.2025 P 0 0 -0.5979 -0.3392 -3.8133 O 0 0 0.7836 -0.7821 -3.1054 P 0 0 1.1445 0.4284 -2.0977 O 0 0 1.6893 1.9157 -2.4256 P 0 0 0.8768 1.8558 0.7388 C 0 0 3 0 0 0 -0.4421 1.3132 0.5700 O 0 0 1.0129 2.1580 2.2246 C 0 0 3 0 0 0 -0.9084 0.8360 1.8439 C 0 0 3 0 0 0 0.2133 1.0407 2.8581 C 0 0 3 0 0 0 1.0456 3.1054 -0.1155 C 0 0 0.7914 2.8819 -1.4946 O 0 0 3.1647 1.9417 -1.7652 O 0 0 1.6526 2.2804 -3.8820 O 0 0 0.3317 -1.9832 -2.1249 O 0 0 1.8822 -1.1475 -4.0608 O 0 0 -1.7664 1.5472 -2.5631 O 0 0 -2.6322 -0.9012 -2.2463 O 0 0 -2.9462 0.4100 -4.4926 O 0 0 -0.2997 1.4462 4.1173 O 0 0 2.3647 2.1541 2.6450 O 0 0 2.2212 -3.0585 0.7046 H 0 0 -3.4457 -0.3236 2.0587 H 0 0 -1.3105 -5.9992 0.8132 H 0 0 -2.7192 -5.0340 1.1867 H 0 0 1.5926 1.0889 0.4231 H 0 0 0.5824 3.1319 2.4863 H 0 0 -1.7941 1.4258 2.1102 H 0 0 0.8343 0.1554 3.0264 H 0 0 2.0476 3.5307 0.0006 H 0 0 0.3268 3.8699 0.1994 H 0 0 3.9086 1.5271 -2.2517 H 0 0 -0.4034 -1.8273 -1.4952 H 0 0 -1.3898 2.2525 -3.1312 H 0 0 -3.3541 -0.3346 -4.9837 H 0 0 -0.8724 0.7303 4.4415 H 0 0 2.7520 1.2918 2.4174 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 103 > 4.1653 > -11.1978 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5658 2.8228 -1.5620 N 0 0 -0.9889 1.6286 -1.8291 C 0 0 -1.0926 3.5578 -0.5152 C 0 0 0.0293 1.0249 -1.1885 N 0 0 -0.0283 3.0135 0.2206 C 0 0 0.4663 1.7757 -0.1669 C 0 0 0.6579 3.4898 1.3107 N 0 0 1.5516 2.5641 1.5815 C 0 0 1.4783 1.5032 0.7141 N 0 0 -1.6501 4.7831 -0.2011 N 0 0 -2.8481 0.4231 1.7735 P 0 0 -2.8226 -0.3125 0.3377 O 0 0 -2.5015 -1.8360 -0.0852 P 0 0 -1.1297 -2.1925 0.6831 O 0 0 -0.2393 -3.5372 0.7354 P 0 0 2.1656 -1.6403 -0.4617 C 0 0 3 0 0 0 1.5468 -0.8410 0.5628 O 0 0 2.9691 -0.6545 -1.2946 C 0 0 3 0 0 0 2.3429 0.3394 0.7747 C 0 0 3 0 0 0 3.4896 0.2903 -0.2340 C 0 0 3 0 0 0 1.0991 -2.3678 -1.2707 C 0 0 0.6270 -3.5476 -0.6279 O 0 0 0.8452 -3.2224 1.8938 O 0 0 -1.0290 -4.7905 0.9819 O 0 0 -3.6146 -2.6979 0.7102 O 0 0 -2.4786 -2.0768 -1.5664 O 0 0 -4.0812 -0.2581 2.5640 O 0 0 -1.5415 0.3925 2.5115 O 0 0 -3.3948 1.9040 1.4290 O 0 0 3.8367 1.5457 -0.7833 O 0 0 4.0222 -1.3094 -1.9778 O 0 0 -1.4050 1.0852 -2.6705 H 0 0 2.2746 2.6065 2.3848 H 0 0 -1.2988 5.3254 0.5765 H 0 0 -2.4180 5.1394 -0.7534 H 0 0 2.8204 -2.3703 0.0309 H 0 0 2.3531 -0.1288 -2.0324 H 0 0 2.7373 0.2855 1.7962 H 0 0 4.3892 -0.1323 0.2312 H 0 0 1.5169 -2.6950 -2.2282 H 0 0 0.2457 -1.7202 -1.4861 H 0 0 1.3901 -3.9591 2.2435 H 0 0 -3.6899 -2.5916 1.6825 H 0 0 -4.2244 -0.0294 3.5068 H 0 0 -4.2406 1.9955 0.9411 H 0 0 4.1327 2.1131 -0.0512 H 0 0 4.5682 -0.6226 -2.3973 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 104 > 4.20078 > -11.16232 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1662 -4.8350 1.3915 N 0 0 -2.4756 -4.2859 0.3645 C 0 0 -3.1809 -4.1857 2.5915 C 0 0 -1.7641 -3.1425 0.3434 N 0 0 -2.4665 -2.9803 2.6753 C 0 0 -1.8014 -2.5382 1.5417 C 0 0 -2.2876 -2.0971 3.7106 N 0 0 -1.5346 -1.1362 3.2171 C 0 0 -1.1953 -1.3621 1.9112 N 0 0 -3.8745 -4.7046 3.6687 N 0 0 -0.6391 3.8656 -2.4417 P 0 0 0.4589 2.8250 -2.9985 O 0 0 0.3152 1.5224 -3.9392 P 0 0 1.7967 0.8817 -3.9821 O 0 0 2.8713 0.6158 -2.8063 P 0 0 1.8958 -0.5351 0.6057 C 0 0 3 0 0 0 0.6877 -1.3113 0.5226 O 0 0 1.4419 0.9089 0.7513 C 0 0 3 0 0 0 -0.4076 -0.5200 1.0299 C 0 0 3 0 0 0 0.2177 0.7394 1.6267 C 0 0 3 0 0 0 2.7771 -0.8121 -0.6047 C 0 0 2.1177 -0.3898 -1.7915 O 0 0 3.9814 -0.3177 -3.5208 O 0 0 3.4199 1.8649 -2.1784 O 0 0 -0.5237 0.4825 -3.0281 O 0 0 -0.2856 1.7871 -5.2888 O 0 0 -1.5347 2.9821 -1.4262 O 0 0 -1.4305 4.5776 -3.4999 O 0 0 0.1852 4.8429 -1.4544 O 0 0 -0.6406 1.8591 1.5103 O 0 0 2.4303 1.7195 1.3579 O 0 0 -2.4997 -4.8437 -0.5652 H 0 0 -1.2183 -0.2638 3.7707 H 0 0 -4.3768 -5.5761 3.5671 H 0 0 -3.8843 -4.2244 4.5582 H 0 0 2.4336 -0.8653 1.5033 H 0 0 1.1659 1.3694 -0.2038 H 0 0 -1.0627 -0.2667 0.1860 H 0 0 0.5157 0.6330 2.6757 H 0 0 2.9600 -1.8866 -0.7037 H 0 0 3.7422 -0.3043 -0.5013 H 0 0 3.6896 -1.1420 -3.9649 H 0 0 -0.1861 0.2557 -2.1355 H 0 0 -1.0889 2.5019 -0.6965 H 0 0 0.7134 5.5727 -1.8427 H 0 0 -1.4466 1.6643 2.0180 H 0 0 2.6677 1.3230 2.2133 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 105 > 4.23159 > -11.13151 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.7426 1.1154 -3.3332 N 0 0 -1.6680 1.2275 -2.5181 C 0 0 -3.9170 0.6619 -2.8083 C 0 0 -1.5744 0.9464 -1.2048 N 0 0 -3.9250 0.3397 -1.4420 C 0 0 -2.7470 0.5052 -0.7260 C 0 0 -4.9244 -0.1347 -0.6277 N 0 0 -4.3682 -0.2566 0.5578 C 0 0 -3.0496 0.1216 0.5526 N 0 0 -5.0430 0.5304 -3.5998 N 0 0 2.6352 -1.8198 -2.0294 P 0 0 3.8434 -0.7794 -1.7828 O 0 0 4.2793 0.0750 -0.4852 P 0 0 2.9407 0.8413 -0.0205 O 0 0 2.2017 2.1580 -0.5879 P 0 0 -0.1012 1.0409 2.1203 C 0 0 3 0 0 0 -1.4692 1.3417 1.7976 O 0 0 0.1562 -0.3127 1.4812 C 0 0 3 0 0 0 -2.1859 0.0915 1.7159 C 0 0 3 0 0 0 -1.1459 -1.0322 1.7710 C 0 0 3 0 0 0 0.8167 2.1677 1.6630 C 0 0 0.8200 2.2652 0.2442 O 0 0 3.1053 3.3772 -0.0280 O 0 0 2.0210 2.1713 -2.0786 O 0 0 4.4811 -1.0491 0.6596 O 0 0 5.4708 0.9642 -0.6920 O 0 0 1.3210 -0.8839 -2.1199 O 0 0 2.5317 -2.9253 -1.0193 O 0 0 2.8324 -2.3243 -3.5514 O 0 0 -1.3931 -2.0745 0.8466 O 0 0 1.2638 -0.9571 2.0809 O 0 0 -0.7616 1.5930 -2.9881 H 0 0 -4.8664 -0.6112 1.4500 H 0 0 -4.9953 0.7724 -4.5801 H 0 0 -5.9128 0.1951 -3.2085 H 0 0 -0.0291 0.9706 3.2140 H 0 0 0.3324 -0.2492 0.4035 H 0 0 -2.8334 0.0392 2.5996 H 0 0 -1.1262 -1.4755 2.7742 H 0 0 1.8313 2.0026 2.0394 H 0 0 0.4587 3.1270 2.0495 H 0 0 3.2943 3.4344 0.9325 H 0 0 3.7430 -1.6649 0.8546 H 0 0 1.3075 -0.1473 -2.7675 H 0 0 3.4982 -3.0201 -3.7375 H 0 0 -0.6446 -2.6932 0.8940 H 0 0 1.3224 -1.8505 1.7018 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 106 > 4.2606 > -11.1025 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0133 2.8597 -2.9261 N 0 0 2.0190 3.0753 -2.0327 C 0 0 3.4810 1.5886 -3.0914 C 0 0 1.3879 2.1849 -1.2434 N 0 0 2.8880 0.5827 -2.3128 C 0 0 1.8755 0.9497 -1.4388 C 0 0 3.1239 -0.7680 -2.2364 N 0 0 2.2758 -1.2131 -1.3338 C 0 0 1.4946 -0.2131 -0.8202 N 0 0 4.4964 1.3185 -3.9896 N 0 0 5.7586 -2.8923 0.5315 P 0 0 4.5357 -3.9399 0.6074 O 0 0 3.9172 -4.7605 1.8517 P 0 0 2.6536 -5.5431 1.2247 O 0 0 1.2499 -5.9979 1.8828 P 0 0 -0.0247 -2.3763 1.2272 C 0 0 3 0 0 0 -0.2143 -1.5877 0.0383 O 0 0 1.1625 -1.7636 1.9569 C 0 0 3 0 0 0 0.4690 -0.3280 0.2041 C 0 0 3 0 0 0 0.9779 -0.2963 1.6425 C 0 0 3 0 0 0 0.1706 -3.8363 0.8444 C 0 0 0.4071 -4.6209 2.0043 O 0 0 0.5218 -6.8037 0.6841 O 0 0 1.3870 -6.7721 3.1611 O 0 0 4.9979 -5.9347 2.1083 O 0 0 3.6086 -3.9278 3.0614 O 0 0 5.2104 -1.5575 1.2582 O 0 0 7.0508 -3.4092 1.0956 O 0 0 5.8472 -2.4696 -1.0250 O 0 0 2.1682 0.4480 1.8048 O 0 0 1.1065 -1.9913 3.3522 O 0 0 1.6875 4.1041 -1.9419 H 0 0 2.1954 -2.2429 -1.0173 H 0 0 4.8421 0.3760 -4.1090 H 0 0 4.8977 2.0714 -4.5319 H 0 0 -0.9280 -2.2890 1.8450 H 0 0 2.1254 -2.1238 1.5796 H 0 0 -0.2580 0.4719 0.0255 H 0 0 0.2156 0.1386 2.3013 H 0 0 0.9980 -3.9382 0.1348 H 0 0 -0.7246 -4.2151 0.3391 H 0 0 -0.3097 -7.2871 0.8758 H 0 0 5.2513 -6.5174 1.3611 H 0 0 4.3816 -1.1455 0.9337 H 0 0 5.0505 -2.1060 -1.4661 H 0 0 2.4686 0.3217 2.7210 H 0 0 1.1484 -2.9528 3.4921 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 107 > 4.27667 > -11.08643 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6254 3.0373 2.9745 N 0 0 0.4428 2.2267 3.1599 C 0 0 -0.9837 3.3661 1.7002 C 0 0 1.2416 1.6614 2.2347 N 0 0 -0.2085 2.8318 0.6596 C 0 0 0.8518 2.0040 0.9966 C 0 0 -0.2958 2.9703 -0.7030 N 0 0 0.6868 2.2394 -1.1857 C 0 0 1.3932 1.6023 -0.2004 N 0 0 -2.0680 4.1885 1.4587 N 0 0 -4.2745 0.4428 1.0648 P 0 0 -3.4120 -0.9120 0.8954 O 0 0 -1.8229 -1.1627 1.0273 P 0 0 -1.6064 -2.6989 0.5853 O 0 0 -0.4100 -3.7422 0.8809 P 0 0 2.7243 -1.6352 -0.1954 C 0 0 3 0 0 0 2.3228 -0.4336 0.4939 O 0 0 3.4601 -1.1655 -1.4421 C 0 0 3 0 0 0 2.5298 0.7107 -0.3585 C 0 0 3 0 0 0 2.7782 0.1498 -1.7553 C 0 0 3 0 0 0 1.4824 -2.4896 -0.4404 C 0 0 0.9549 -2.8794 0.8239 O 0 0 -0.5771 -4.0482 2.4612 O 0 0 -0.4272 -4.9707 0.0177 O 0 0 -1.2170 -0.3309 -0.2168 O 0 0 -1.2458 -0.8032 2.3651 O 0 0 -3.8540 1.3303 -0.2195 O 0 0 -4.1326 1.1422 2.3843 O 0 0 -5.7804 -0.0232 0.7060 O 0 0 3.6413 0.9806 -2.5124 O 0 0 3.4113 -2.0766 -2.5216 O 0 0 0.6848 2.0011 4.1929 H 0 0 0.9152 2.1371 -2.2373 H 0 0 -2.6037 4.5503 2.2358 H 0 0 -2.3331 4.4286 0.5131 H 0 0 3.4037 -2.1800 0.4702 H 0 0 4.5178 -0.9910 -1.2095 H 0 0 3.4029 1.2625 0.0121 H 0 0 1.8600 -0.0182 -2.3294 H 0 0 0.7147 -1.9320 -0.9835 H 0 0 1.7337 -3.3958 -0.9997 H 0 0 -0.5846 -3.2950 3.0895 H 0 0 -1.5589 -0.5085 -1.1186 H 0 0 -2.9977 1.8085 -0.2046 H 0 0 -6.3009 -0.5036 1.3843 H 0 0 3.2179 1.8513 -2.5957 H 0 0 2.4980 -2.1175 -2.8513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 108 > 4.28386 > -11.07924 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0002 0.3164 4.5425 N 0 0 -1.5878 1.1640 3.5707 C 0 0 -1.5807 -0.9814 4.5015 C 0 0 -0.7843 0.9125 2.5198 N 0 0 -0.7402 -1.3482 3.4385 C 0 0 -0.3928 -0.3713 2.5174 C 0 0 -0.1623 -2.5491 3.1069 N 0 0 0.5200 -2.3093 2.0071 C 0 0 0.4257 -1.0013 1.6155 N 0 0 -1.9745 -1.8847 5.4712 N 0 0 -0.1159 3.7573 -0.3827 P 0 0 -1.1414 2.5256 -0.5587 O 0 0 -1.8963 1.9496 -1.8634 P 0 0 -0.7104 1.5713 -2.8882 O 0 0 -0.6119 0.5300 -4.1167 P 0 0 1.1429 -0.7945 -1.8153 C 0 0 3 0 0 0 0.2462 -0.7479 -0.6939 O 0 0 2.4206 -1.3950 -1.2424 C 0 0 3 0 0 0 1.0320 -0.3860 0.4532 C 0 0 3 0 0 0 2.4847 -0.7789 0.1475 C 0 0 3 0 0 0 0.4981 -1.5710 -2.9552 C 0 0 -0.6853 -0.9316 -3.4303 O 0 0 -2.0477 0.6720 -4.8477 O 0 0 0.5627 0.7493 -5.0263 O 0 0 -2.4584 0.5193 -1.3623 O 0 0 -2.9447 2.8605 -2.4327 O 0 0 0.2310 3.7412 1.1963 O 0 0 -0.6197 5.0781 -0.8865 O 0 0 1.2580 3.2556 -1.0692 O 0 0 3.2824 0.4018 0.0905 O 0 0 2.3263 -2.8102 -1.1361 O 0 0 -1.9541 2.1818 3.6510 H 0 0 1.0975 -3.0448 1.4658 H 0 0 -2.5799 -1.5815 6.2219 H 0 0 -1.6620 -2.8457 5.4371 H 0 0 1.3314 0.2428 -2.1148 H 0 0 3.2893 -1.1610 -1.8651 H 0 0 0.9483 0.6999 0.5766 H 0 0 2.9331 -1.4454 0.8906 H 0 0 0.1884 -2.5663 -2.6218 H 0 0 1.1933 -1.6915 -3.7920 H 0 0 -2.8644 0.5452 -4.3195 H 0 0 -1.8315 -0.1254 -0.9705 H 0 0 0.5685 2.9134 1.5999 H 0 0 1.3370 3.2831 -2.0466 H 0 0 3.2729 0.8014 0.9772 H 0 0 1.4869 -3.0271 -0.6974 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 109 > 4.30137 > -11.06173 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.3933 -1.1549 -0.0582 N 0 0 4.7364 -2.2108 -0.5941 C 0 0 4.6656 -0.1002 0.4108 C 0 0 3.4096 -2.3909 -0.7424 N 0 0 3.2691 -0.1882 0.3025 C 0 0 2.7329 -1.3337 -0.2675 C 0 0 2.2708 0.6832 0.6652 N 0 0 1.1520 0.0830 0.3198 C 0 0 1.3767 -1.1461 -0.2396 N 0 0 5.2898 1.0015 0.9648 N 0 0 -0.9721 3.6894 -0.1712 P 0 0 -2.0163 3.7639 1.0559 O 0 0 -2.4433 2.6951 2.1861 P 0 0 -2.8772 1.3738 1.3674 O 0 0 -3.2907 -0.1014 1.8774 P 0 0 -1.9637 -2.1915 -0.7255 C 0 0 3 0 0 0 -0.7868 -2.0335 0.0997 O 0 0 -1.4596 -2.4668 -2.1439 C 0 0 3 0 0 0 0.3820 -2.0723 -0.7381 C 0 0 3 0 0 0 -0.0885 -1.8254 -2.1673 C 0 0 3 0 0 0 -2.7826 -0.9064 -0.6126 C 0 0 -3.6080 -0.9632 0.5482 O 0 0 -1.9107 -0.7232 2.4432 O 0 0 -4.4080 -0.1109 2.8816 O 0 0 -1.0412 2.2815 2.8761 O 0 0 -3.4795 3.1972 3.1494 O 0 0 0.4811 3.5910 0.5267 O 0 0 -1.2602 2.6073 -1.1702 O 0 0 -0.9973 5.1873 -0.7780 O 0 0 -0.2252 -0.4358 -2.4365 O 0 0 -1.3223 -3.8775 -2.3043 O 0 0 5.3647 -3.0196 -0.9514 H 0 0 0.1604 0.4939 0.4450 H 0 0 6.2984 1.0268 1.0252 H 0 0 4.7480 1.7817 1.3112 H 0 0 -2.5280 -3.0406 -0.3233 H 0 0 -2.1454 -2.1006 -2.9138 H 0 0 0.7897 -3.0859 -0.6389 H 0 0 0.6040 -2.2573 -2.8967 H 0 0 -3.4628 -0.8069 -1.4638 H 0 0 -2.1449 -0.0200 -0.5740 H 0 0 -1.1307 -0.7752 1.8527 H 0 0 -0.3100 1.9558 2.3099 H 0 0 1.2672 3.4236 -0.0355 H 0 0 -0.8203 5.9439 -0.1794 H 0 0 -0.5841 -0.3471 -3.3359 H 0 0 -0.9575 -4.0348 -3.1919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 110 > 4.35309 > -11.01001 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.1390 4.6033 1.8506 N 0 0 0.6504 3.9516 0.7692 C 0 0 1.9942 3.9417 2.6828 C 0 0 0.8868 2.6872 0.3706 N 0 0 2.3096 2.6149 2.3526 C 0 0 1.7299 2.0734 1.2161 C 0 0 3.1210 1.6914 2.9631 N 0 0 3.0337 0.6098 2.2169 C 0 0 2.1898 0.7806 1.1545 N 0 0 2.5184 4.5638 3.8000 N 0 0 -1.9582 1.5594 2.7828 P 0 0 -3.3530 1.0706 3.4269 O 0 0 -3.9845 -0.3830 3.7279 P 0 0 -3.9277 -1.1474 2.3078 O 0 0 -2.9337 -2.2429 1.6632 P 0 0 0.1214 -1.7992 0.1082 C 0 0 3 0 0 0 0.4036 -0.3905 0.2236 O 0 0 1.3948 -2.4167 -0.4541 C 0 0 3 0 0 0 1.8251 -0.1762 0.1278 C 0 0 3 0 0 0 2.4731 -1.5571 0.1750 C 0 0 3 0 0 0 -0.3060 -2.3189 1.4807 C 0 0 -1.4662 -1.6163 1.9123 O 0 0 -3.0043 -3.4756 2.7083 O 0 0 -3.2411 -2.6098 0.2409 O 0 0 -2.8510 -1.1131 4.6202 O 0 0 -5.3473 -0.3543 4.3562 O 0 0 -2.0615 3.1710 2.8478 O 0 0 -0.7261 0.9785 3.4107 O 0 0 -2.1363 1.2457 1.2071 O 0 0 3.6637 -1.6021 -0.5910 O 0 0 1.5473 -3.7910 -0.1625 O 0 0 -0.0242 4.5252 0.1429 H 0 0 3.5631 -0.3115 2.4142 H 0 0 3.1526 4.0720 4.4149 H 0 0 2.2646 5.5207 4.0042 H 0 0 -0.7090 -1.9111 -0.5965 H 0 0 1.4191 -2.3065 -1.5452 H 0 0 2.0299 0.3132 -0.8334 H 0 0 2.6993 -1.9127 1.1850 H 0 0 -0.5139 -3.3933 1.4568 H 0 0 0.4678 -2.1332 2.2320 H 0 0 -3.7809 -4.0740 2.6817 H 0 0 -2.7902 -0.8998 5.5755 H 0 0 -1.8835 3.6231 3.6997 H 0 0 -1.3683 1.3708 0.6098 H 0 0 4.2861 -0.9663 -0.1989 H 0 0 1.7010 -3.8905 0.7919 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 111 > 4.38263 > -10.98047 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0824 -0.2161 -0.0852 N 0 0 5.2811 -0.3319 1.0003 C 0 0 5.5271 -0.3444 -1.3249 C 0 0 3.9552 -0.5648 1.0484 N 0 0 4.1467 -0.5918 -1.3857 C 0 0 3.4505 -0.6836 -0.1895 C 0 0 3.2993 -0.7735 -2.4522 N 0 0 2.1126 -0.9681 -1.9178 C 0 0 2.1500 -0.9172 -0.5500 N 0 0 6.3021 -0.2318 -2.4639 N 0 0 -0.4494 2.7299 1.7212 P 0 0 -1.9004 2.4536 1.0712 O 0 0 -2.7414 3.2519 -0.0515 P 0 0 -4.0122 2.2850 -0.3199 O 0 0 -4.0588 0.6842 -0.5560 P 0 0 -1.2220 -1.3203 -0.1913 C 0 0 3 0 0 0 -0.1146 -0.4021 -0.1941 O 0 0 -0.5836 -2.6929 -0.3010 C 0 0 3 0 0 0 1.0318 -1.0790 0.3612 C 0 0 3 0 0 0 0.6323 -2.5370 0.5931 C 0 0 3 0 0 0 -2.1711 -0.9961 -1.3357 C 0 0 -2.6204 0.3457 -1.2055 O 0 0 -3.9777 0.0990 0.9496 O 0 0 -5.2459 0.2105 -1.3428 O 0 0 -3.3822 4.4953 0.7569 O 0 0 -1.9696 3.6210 -1.2841 O 0 0 -0.6732 4.0736 2.5898 O 0 0 0.6784 2.7811 0.7333 O 0 0 -0.3295 1.5710 2.8412 O 0 0 0.2522 -2.6970 1.9589 O 0 0 -1.4587 -3.7228 0.1051 O 0 0 5.7741 -0.2203 1.9599 H 0 0 1.2013 -1.1466 -2.4721 H 0 0 7.2935 -0.0519 -2.3802 H 0 0 5.8838 -0.3196 -3.3802 H 0 0 -1.7430 -1.2013 0.7654 H 0 0 -0.2646 -2.8849 -1.3325 H 0 0 1.2864 -0.5642 1.2948 H 0 0 1.4150 -3.2708 0.3776 H 0 0 -3.0235 -1.6831 -1.3569 H 0 0 -1.6501 -1.0606 -2.2963 H 0 0 -3.2597 0.4114 1.5404 H 0 0 -2.8151 5.2692 0.9606 H 0 0 0.0951 4.4788 3.0457 H 0 0 0.5193 1.4622 3.3203 H 0 0 1.0493 -2.5603 2.4990 H 0 0 -0.9540 -4.5540 0.0966 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 112 > 4.39168 > -10.97142 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.9214 1.3332 -5.5684 N 0 0 -1.7852 0.1602 -4.9069 C 0 0 -1.4886 2.4779 -4.9660 C 0 0 -1.2643 -0.0617 -3.6854 N 0 0 -0.9247 2.3539 -3.6866 C 0 0 -0.8509 1.0856 -3.1268 C 0 0 -0.4014 3.2926 -2.8310 N 0 0 -0.0164 2.6119 -1.7735 C 0 0 -0.2704 1.2698 -1.9010 N 0 0 -1.6068 3.7009 -5.5996 N 0 0 -2.0446 -6.3840 -6.1363 P 0 0 -3.2416 -6.4340 -5.0556 O 0 0 -3.2061 -6.6132 -3.4516 P 0 0 -2.6496 -5.1964 -2.9144 O 0 0 -3.2225 -3.6907 -3.0202 P 0 0 -0.6216 -1.9350 -0.6326 C 0 0 3 0 0 0 -1.0997 -0.5815 -0.7107 O 0 0 0.6174 -1.9583 -1.5116 C 0 0 3 0 0 0 0.0444 0.2786 -0.8923 C 0 0 3 0 0 0 1.2506 -0.6246 -1.1677 C 0 0 3 0 0 0 -1.7239 -2.9085 -1.0260 C 0 0 -2.0304 -2.7831 -2.4087 O 0 0 -3.1485 -3.3632 -4.6015 O 0 0 -4.5698 -3.4684 -2.3977 O 0 0 -4.7679 -6.5885 -3.0350 O 0 0 -2.4450 -7.8092 -2.9600 O 0 0 -2.7848 -6.2450 -7.5652 O 0 0 -0.9953 -5.3430 -5.8758 O 0 0 -1.4811 -7.8996 -6.1562 O 0 0 2.0854 -0.1507 -2.2074 O 0 0 1.4798 -3.0301 -1.1799 O 0 0 -2.1443 -0.7172 -5.4333 H 0 0 0.4488 3.0332 -0.8925 H 0 0 -1.2882 4.5485 -5.1497 H 0 0 -2.0204 3.7486 -6.5208 H 0 0 -0.3559 -2.1298 0.4152 H 0 0 0.3926 -2.0116 -2.5819 H 0 0 0.1916 0.8135 0.0536 H 0 0 1.8654 -0.7112 -0.2632 H 0 0 -1.4072 -3.9377 -0.8300 H 0 0 -2.6328 -2.6995 -0.4524 H 0 0 -3.8412 -3.7266 -5.1930 H 0 0 -5.3036 -7.4010 -3.1563 H 0 0 -3.1067 -5.3628 -7.8484 H 0 0 -2.1057 -8.6352 -6.3321 H 0 0 2.7645 -0.8280 -2.3678 H 0 0 1.0010 -3.8570 -1.3595 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 113 > 4.42441 > -10.93869 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0603 4.4926 -2.3376 N 0 0 0.7253 3.2223 -2.0120 C 0 0 1.9115 5.1748 -1.5188 C 0 0 1.1220 2.4925 -0.9524 N 0 0 2.3850 4.5000 -0.3826 C 0 0 1.9567 3.1961 -0.1726 C 0 0 3.2367 4.8974 0.6191 N 0 0 3.3261 3.8594 1.4216 C 0 0 2.5682 2.8015 0.9868 N 0 0 2.2830 6.4746 -1.8083 N 0 0 -3.8463 -5.4482 1.7717 P 0 0 -4.3560 -4.3470 0.7063 O 0 0 -4.4436 -2.7385 0.8112 P 0 0 -2.9044 -2.2605 0.7224 O 0 0 -1.7865 -2.4089 -0.4331 P 0 0 1.0232 -0.2510 1.2734 C 0 0 3 0 0 0 1.0972 1.1148 1.7089 O 0 0 2.2212 -0.4514 0.3586 C 0 0 3 0 0 0 2.4784 1.5258 1.6710 C 0 0 3 0 0 0 3.2784 0.3697 1.0668 C 0 0 3 0 0 0 -0.3182 -0.5125 0.6056 C 0 0 -0.4295 -1.8896 0.2792 O 0 0 -1.5500 -4.0053 -0.5334 O 0 0 -2.1139 -1.7410 -1.7364 O 0 0 -5.0577 -2.3024 -0.6192 O 0 0 -5.1922 -2.2164 2.0021 O 0 0 -4.1122 -6.8484 1.0087 O 0 0 -2.4429 -5.2599 2.2664 O 0 0 -4.9885 -5.4266 2.9147 O 0 0 4.3011 0.7712 0.1764 O 0 0 2.5867 -1.8165 0.2775 O 0 0 0.0460 2.7271 -2.6974 H 0 0 3.9208 3.8141 2.3240 H 0 0 1.9186 6.9251 -2.6365 H 0 0 2.9140 6.9789 -1.2003 H 0 0 1.1126 -0.8997 2.1553 H 0 0 2.0393 -0.0807 -0.6560 H 0 0 2.7922 1.6942 2.7081 H 0 0 3.7435 -0.2271 1.8614 H 0 0 -1.1336 -0.2315 1.2813 H 0 0 -0.4288 0.0901 -0.3023 H 0 0 -2.2073 -4.5516 -1.0144 H 0 0 -6.0218 -2.4005 -0.7703 H 0 0 -3.8013 -7.6806 1.4244 H 0 0 -4.9872 -4.6971 3.5705 H 0 0 4.9303 1.3153 0.6802 H 0 0 3.4180 -1.8653 -0.2248 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 114 > 4.47083 > -10.89227 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9210 -3.5916 4.5721 N 0 0 0.7646 -2.9797 4.2230 C 0 0 3.0618 -3.2718 3.8949 C 0 0 0.5553 -2.0587 3.2625 N 0 0 2.9513 -2.3189 2.8704 C 0 0 1.6996 -1.7757 2.6211 C 0 0 3.8865 -1.7845 2.0175 N 0 0 3.2191 -0.9348 1.2658 C 0 0 1.8892 -0.8959 1.5881 N 0 0 4.2670 -3.8680 4.2147 N 0 0 2.9750 2.5431 -6.7911 P 0 0 4.4173 2.6435 -6.0750 O 0 0 4.9255 3.5579 -4.8460 P 0 0 4.2908 2.8790 -3.5281 O 0 0 4.4903 1.4275 -2.8503 P 0 0 1.1061 1.4050 -0.8098 C 0 0 3 0 0 0 1.1047 0.0142 -0.4401 O 0 0 1.5438 2.1372 0.4482 C 0 0 3 0 0 0 0.8582 -0.0728 0.9800 C 0 0 3 0 0 0 0.8156 1.3550 1.5250 C 0 0 3 0 0 0 1.9897 1.6199 -2.0310 C 0 0 3.3434 1.3200 -1.7166 O 0 0 4.0287 0.3880 -3.9997 O 0 0 5.8791 1.1789 -2.3352 O 0 0 6.5002 3.2075 -4.7405 O 0 0 4.6273 5.0215 -4.9968 O 0 0 3.1190 1.2554 -7.7576 O 0 0 2.5317 3.7921 -7.4957 O 0 0 1.9641 2.0325 -5.6396 O 0 0 -0.5443 1.7805 1.5986 O 0 0 1.1974 3.5050 0.4125 O 0 0 -0.1097 -3.2717 4.7944 H 0 0 3.6498 -0.3286 0.4818 H 0 0 4.3050 -4.5504 4.9593 H 0 0 5.1107 -3.6290 3.7116 H 0 0 0.0784 1.6788 -1.0821 H 0 0 2.6255 2.0501 0.6006 H 0 0 -0.0972 -0.5946 1.1063 H 0 0 1.2577 1.4838 2.5177 H 0 0 1.9243 2.6593 -2.3670 H 0 0 1.6654 0.9585 -2.8397 H 0 0 3.1545 0.5008 -4.4292 H 0 0 6.7723 2.2701 -4.6440 H 0 0 3.3950 0.3986 -7.3679 H 0 0 1.6164 2.6828 -4.9930 H 0 0 -0.9858 1.2260 2.2643 H 0 0 1.3878 3.8769 1.2904 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 115 > 4.47374 > -10.88936 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5159 2.2585 3.1271 N 0 0 0.3732 1.8678 1.8398 C 0 0 1.0317 1.3719 4.0260 C 0 0 0.6778 0.6809 1.2834 N 0 0 1.3814 0.1006 3.5438 C 0 0 1.1809 -0.1630 2.1957 C 0 0 1.9107 -0.9964 4.1782 N 0 0 2.0271 -1.9097 3.2390 C 0 0 1.5997 -1.4544 2.0172 N 0 0 1.1961 1.7236 5.3526 N 0 0 -3.3537 0.5587 -0.5156 P 0 0 -2.1077 1.0167 -1.4319 O 0 0 -2.0606 1.7014 -2.8921 P 0 0 -0.5031 1.6846 -3.3141 O 0 0 0.8195 2.1214 -2.4977 P 0 0 1.4094 -1.5957 -1.4248 C 0 0 3 0 0 0 2.2311 -1.4868 -0.2498 O 0 0 -0.0027 -1.7803 -0.8976 C 0 0 3 0 0 0 1.6016 -2.2478 0.8034 C 0 0 3 0 0 0 0.2367 -2.7045 0.2792 C 0 0 3 0 0 0 1.6050 -0.3895 -2.3321 C 0 0 1.2483 0.8096 -1.6555 O 0 0 1.9493 2.2593 -3.6472 O 0 0 0.6428 3.3597 -1.6667 O 0 0 -2.7200 0.5881 -3.8609 O 0 0 -2.7094 3.0529 -2.9650 O 0 0 -3.8920 -0.7827 -1.2402 O 0 0 -4.4051 1.6090 -0.3054 O 0 0 -2.6886 0.0010 0.8464 O 0 0 -0.7950 -2.6241 1.2428 O 0 0 -0.8664 -2.3500 -1.8627 O 0 0 -0.0447 2.6101 1.1687 H 0 0 2.4096 -2.9110 3.3835 H 0 0 0.9318 2.6494 5.6607 H 0 0 1.5775 1.0646 6.0176 H 0 0 1.7338 -2.4890 -1.9749 H 0 0 -0.4499 -0.8429 -0.5617 H 0 0 2.2375 -3.1218 0.9886 H 0 0 0.2963 -3.7473 -0.0562 H 0 0 1.0032 -0.4995 -3.2399 H 0 0 2.6591 -0.3027 -2.6143 H 0 0 2.0976 1.5142 -4.2673 H 0 0 -2.3444 -0.3180 -3.8652 H 0 0 -3.2630 -1.5185 -1.3990 H 0 0 -2.3960 0.6416 1.5289 H 0 0 -1.6331 -2.8223 0.7912 H 0 0 -0.4758 -3.1875 -2.1648 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 116 > 4.47881 > -10.88429 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.3627 -1.2512 -1.4100 N 0 0 5.7718 -0.0728 -1.1012 C 0 0 5.5966 -2.3802 -1.4417 C 0 0 4.4801 0.1690 -0.8052 N 0 0 4.2320 -2.2359 -1.1477 C 0 0 3.7638 -0.9651 -0.8493 C 0 0 3.2100 -3.1526 -1.0903 N 0 0 2.1440 -2.4553 -0.7589 C 0 0 2.4254 -1.1246 -0.6038 N 0 0 6.1550 -3.6064 -1.7484 N 0 0 -2.2414 3.9413 1.1168 P 0 0 -3.7648 3.4229 1.2435 O 0 0 -4.5890 2.2956 0.4360 P 0 0 -3.7944 0.9257 0.7523 O 0 0 -4.2261 -0.6146 0.5283 P 0 0 -0.7758 -0.3852 0.1636 C 0 0 3 0 0 0 0.2309 -0.3299 -0.8588 O 0 0 -0.0426 -0.6912 1.4600 C 0 0 3 0 0 0 1.5034 -0.0668 -0.2341 C 0 0 3 0 0 0 1.2408 0.0859 1.2635 C 0 0 3 0 0 0 -1.8367 -1.4096 -0.2069 C 0 0 -2.8611 -1.4478 0.7764 O 0 0 -5.0946 -0.9457 1.8516 O 0 0 -4.9265 -0.9039 -0.7670 O 0 0 -5.9523 2.1439 1.2912 O 0 0 -4.7916 2.5723 -1.0241 O 0 0 -2.2564 5.3340 1.9361 O 0 0 -1.2042 2.9548 1.5628 O 0 0 -2.1304 4.4126 -0.4247 O 0 0 2.2782 -0.4024 2.0909 O 0 0 -0.7695 -0.2312 2.5841 O 0 0 6.4287 0.7906 -1.0900 H 0 0 1.1527 -2.8634 -0.6200 H 0 0 5.5864 -4.4421 -1.7678 H 0 0 7.1429 -3.6685 -1.9533 H 0 0 -1.2430 0.6036 0.2228 H 0 0 0.1529 -1.7617 1.5863 H 0 0 1.8903 0.8661 -0.6572 H 0 0 1.0791 1.1403 1.5185 H 0 0 -2.2586 -1.1849 -1.1934 H 0 0 -1.3979 -2.4105 -0.2834 H 0 0 -6.0179 -0.6198 1.9048 H 0 0 -6.6674 2.8024 1.1613 H 0 0 -1.4083 5.8038 2.0847 H 0 0 -1.2555 4.6828 -0.7762 H 0 0 3.0801 0.1074 1.8846 H 0 0 -0.1978 -0.3339 3.3642 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 117 > 4.48712 > -10.87598 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1057 -1.5176 -2.6247 N 0 0 -4.8878 -0.2624 -2.1655 C 0 0 -4.2449 -2.5093 -2.2539 C 0 0 -3.9036 0.1808 -1.3596 N 0 0 -3.1811 -2.1512 -1.4117 C 0 0 -3.0808 -0.8240 -1.0214 C 0 0 -2.1621 -2.8930 -0.8648 N 0 0 -1.4562 -2.0363 -0.1576 C 0 0 -1.9684 -0.7684 -0.2237 N 0 0 -4.4253 -3.8064 -2.6962 N 0 0 3.0642 0.4555 -2.3569 P 0 0 3.0433 1.7640 -1.4158 O 0 0 4.2031 2.5706 -0.6371 P 0 0 4.6799 1.5812 0.5485 O 0 0 3.8711 1.0646 1.8494 P 0 0 0.4126 0.4945 1.8360 C 0 0 3 0 0 0 -0.0124 0.3421 0.4686 O 0 0 -0.7797 0.0612 2.6694 C 0 0 3 0 0 0 -1.4514 0.4251 0.4233 C 0 0 3 0 0 0 -1.9406 0.6041 1.8591 C 0 0 3 0 0 0 1.6584 -0.3440 2.0778 C 0 0 2.6966 0.1427 1.2383 O 0 0 4.8842 -0.0013 2.5211 O 0 0 3.4180 2.1606 2.7700 O 0 0 5.4488 2.5573 -1.6671 O 0 0 3.8002 3.9399 -0.1718 O 0 0 3.7364 -0.6910 -1.4371 O 0 0 3.7367 0.6435 -3.6857 O 0 0 1.5188 -0.0060 -2.4529 O 0 0 -2.1040 1.9973 2.1197 O 0 0 -0.7222 0.5716 3.9841 O 0 0 -5.6028 0.4852 -2.4917 H 0 0 -0.5727 -2.2822 0.4150 H 0 0 -5.2053 -4.0246 -3.3012 H 0 0 -3.7873 -4.5397 -2.4183 H 0 0 0.6494 1.5549 1.9899 H 0 0 -0.8378 -1.0330 2.7164 H 0 0 -1.7034 1.2799 -0.2145 H 0 0 -2.8891 0.1093 2.0892 H 0 0 1.4876 -1.3886 1.7994 H 0 0 1.9698 -0.3099 3.1269 H 0 0 5.2343 -0.7332 1.9699 H 0 0 5.7755 1.6970 -2.0065 H 0 0 3.3374 -0.8917 -0.5639 H 0 0 0.9225 0.4592 -3.0774 H 0 0 -2.8272 2.3156 1.5526 H 0 0 -1.5680 0.3621 4.4154 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 118 > 4.54662 > -10.81648 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2962 5.7772 0.8456 N 0 0 -0.1035 5.0132 1.9462 C 0 0 -0.1249 5.2098 -0.3836 C 0 0 0.2460 3.7148 2.0191 N 0 0 0.2473 3.8569 -0.4180 C 0 0 0.4052 3.1968 0.7914 C 0 0 0.4983 3.0061 -1.4672 N 0 0 0.7967 1.8522 -0.9093 C 0 0 0.7496 1.9136 0.4578 N 0 0 -0.3178 5.9484 -1.5359 N 0 0 -3.3376 -1.2580 0.9560 P 0 0 -3.3476 -1.6647 -0.6045 O 0 0 -3.6948 -3.0379 -1.3774 P 0 0 -2.5193 -4.0521 -0.9247 O 0 0 -0.9282 -3.9861 -1.2004 P 0 0 1.2379 -1.4146 0.7832 C 0 0 3 0 0 0 0.2945 -0.3359 0.8991 O 0 0 2.6041 -0.7605 0.6832 C 0 0 3 0 0 0 0.9827 0.8288 1.3916 C 0 0 3 0 0 0 2.4396 0.4229 1.6120 C 0 0 3 0 0 0 0.8958 -2.2688 -0.4264 C 0 0 -0.4134 -2.7901 -0.2475 O 0 0 -0.3653 -5.3173 -0.4757 O 0 0 -0.5558 -3.8604 -2.6495 O 0 0 -4.9925 -3.6062 -0.5995 O 0 0 -3.8602 -2.9055 -2.8627 O 0 0 -2.8305 0.2767 0.9429 O 0 0 -2.5432 -2.1730 1.8413 O 0 0 -4.8981 -1.1312 1.3550 O 0 0 3.3751 1.4443 1.3296 O 0 0 3.6225 -1.6406 1.1189 O 0 0 -0.2513 5.5160 2.8955 H 0 0 1.0474 0.9482 -1.4464 H 0 0 -0.5980 6.9171 -1.4664 H 0 0 -0.1970 5.5250 -2.4461 H 0 0 1.1472 -2.0213 1.6933 H 0 0 2.8378 -0.4358 -0.3366 H 0 0 0.5160 1.1060 2.3430 H 0 0 2.5932 0.1022 2.6502 H 0 0 0.8916 -1.6714 -1.3434 H 0 0 1.6079 -3.0929 -0.5348 H 0 0 -0.5822 -5.4693 0.4684 H 0 0 -5.8711 -3.2185 -0.7992 H 0 0 -3.3098 0.9302 0.3904 H 0 0 -5.1357 -0.9842 2.2951 H 0 0 3.1854 2.1884 1.9264 H 0 0 4.4535 -1.1361 1.1395 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 119 > 4.55434 > -10.80876 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.3086 -1.9761 3.9620 N 0 0 -2.1768 -1.7059 2.6425 C 0 0 -1.1979 -1.9329 4.7523 C 0 0 -1.0640 -1.3836 1.9570 N 0 0 0.0187 -1.6101 4.1308 C 0 0 0.0054 -1.3528 2.7666 C 0 0 1.2913 -1.4913 4.6347 N 0 0 2.0370 -1.1665 3.6011 C 0 0 1.3043 -1.0636 2.4456 N 0 0 -1.2817 -2.1970 6.1063 N 0 0 -1.0208 4.7371 -2.3091 P 0 0 -0.8032 4.0789 -3.7661 O 0 0 -0.4117 2.5792 -4.2148 P 0 0 -1.6319 1.6629 -3.6915 O 0 0 -1.8532 0.0648 -3.7392 P 0 0 0.7771 -0.4316 -0.8883 C 0 0 3 0 0 0 0.9324 0.1142 0.4313 O 0 0 1.0535 -1.9195 -0.7306 C 0 0 3 0 0 0 1.8675 -0.7137 1.1528 C 0 0 3 0 0 0 2.1923 -1.9202 0.2716 C 0 0 3 0 0 0 -0.6089 -0.1069 -1.4237 C 0 0 -0.7202 -0.5551 -2.7661 O 0 0 -3.2405 -0.1494 -2.9356 O 0 0 -1.8562 -0.5117 -5.1259 O 0 0 -0.6151 2.6013 -5.8183 O 0 0 0.9491 2.1299 -3.7680 O 0 0 -2.2551 3.9015 -1.6823 O 0 0 -1.2326 6.2233 -2.3177 O 0 0 0.2440 4.2475 -1.4312 O 0 0 3.4276 -1.6778 -0.4010 O 0 0 1.3791 -2.5587 -1.9469 O 0 0 -3.0911 -1.7557 2.0611 H 0 0 3.1044 -0.9935 3.6271 H 0 0 -2.1768 -2.4248 6.5170 H 0 0 -0.4572 -2.1657 6.6907 H 0 0 1.5272 0.0272 -1.5461 H 0 0 0.1844 -2.4266 -0.2970 H 0 0 2.7538 -0.0975 1.3466 H 0 0 2.2871 -2.8706 0.8056 H 0 0 -0.7798 0.9733 -1.3671 H 0 0 -1.3868 -0.5859 -0.8201 H 0 0 -3.3361 0.2280 -2.0355 H 0 0 -1.4805 2.8861 -6.1815 H 0 0 -2.1906 2.9241 -1.6347 H 0 0 1.1025 4.7097 -1.5379 H 0 0 4.1257 -1.6508 0.2755 H 0 0 2.1795 -2.1354 -2.3015 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 120 > 4.56267 > -10.80043 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5056 -4.2862 0.6946 N 0 0 -2.0472 -3.1702 0.1514 C 0 0 -0.3226 -4.1804 1.3664 C 0 0 -1.5751 -1.9091 0.1721 N 0 0 0.2558 -2.9040 1.4456 C 0 0 -0.4117 -1.8504 0.8389 C 0 0 1.4146 -2.4632 2.0377 N 0 0 1.4508 -1.1691 1.7989 C 0 0 0.3683 -0.7488 1.0739 N 0 0 0.2683 -5.2905 1.9399 N 0 0 -1.7303 4.2474 5.0230 P 0 0 -0.1620 3.8858 4.9190 O 0 0 1.1161 4.3650 5.7785 P 0 0 2.3909 3.7369 5.0140 O 0 0 2.7060 2.2226 4.5519 P 0 0 1.1675 2.6666 0.9304 C 0 0 3 0 0 0 1.3010 1.3183 0.4262 O 0 0 -0.2883 2.8277 1.3576 C 0 0 3 0 0 0 0.0700 0.6054 0.6423 C 0 0 3 0 0 0 -0.7192 1.4076 1.6663 C 0 0 3 0 0 0 2.1881 2.8735 2.0490 C 0 0 1.9135 2.0274 3.1570 O 0 0 4.2687 2.2703 4.1374 O 0 0 2.3849 1.1886 5.5925 O 0 0 1.2308 5.9441 5.4531 O 0 0 1.0458 4.0352 7.2411 O 0 0 -2.0785 4.0447 6.5889 O 0 0 -2.6188 3.4689 4.0969 O 0 0 -1.8083 5.8492 4.8274 O 0 0 -2.1164 1.2351 1.5359 O 0 0 -1.0376 3.3536 0.2606 O 0 0 -2.9873 -3.3137 -0.3701 H 0 0 2.2335 -0.4993 2.1268 H 0 0 -0.1802 -6.1931 1.8601 H 0 0 1.1438 -5.2089 2.4388 H 0 0 1.4159 3.3418 0.1038 H 0 0 -0.4275 3.5166 2.1934 H 0 0 -0.4507 0.5341 -0.3200 H 0 0 -0.4336 1.1420 2.6903 H 0 0 2.1739 3.9175 2.3782 H 0 0 3.1893 2.6299 1.6794 H 0 0 4.5783 2.9550 3.5074 H 0 0 1.2869 6.2321 4.5172 H 0 0 -1.5533 4.5322 7.2587 H 0 0 -1.7699 6.2175 3.9192 H 0 0 -2.3102 0.2927 1.6752 H 0 0 -0.9041 2.7774 -0.5105 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 121 > 4.57173 > -10.79137 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.1554 4.4072 -2.5690 N 0 0 0.3311 3.9159 -1.4048 C 0 0 -0.7447 3.5462 -3.4486 C 0 0 0.3225 2.6455 -0.9580 N 0 0 -0.8047 2.1940 -3.0766 C 0 0 -0.2662 1.8338 -1.8504 C 0 0 -1.3173 1.0930 -3.7193 N 0 0 -1.0950 0.0845 -2.9030 C 0 0 -0.4616 0.4802 -1.7557 N 0 0 -1.2556 4.0001 -4.6502 N 0 0 1.1326 1.7995 3.1303 P 0 0 -0.0395 1.0048 3.9065 O 0 0 -1.3824 0.2939 3.3619 P 0 0 -0.8441 -0.9808 2.5366 O 0 0 -0.0466 -2.3180 2.9495 P 0 0 -0.5263 -2.6614 -0.6744 C 0 0 3 0 0 0 -1.0740 -1.3513 -0.4154 O 0 0 0.8231 -2.4342 -1.3500 C 0 0 3 0 0 0 -0.0604 -0.3526 -0.6350 C 0 0 3 0 0 0 1.2601 -1.0953 -0.7985 C 0 0 3 0 0 0 -0.5261 -3.4626 0.6304 C 0 0 0.4372 -2.9605 1.5477 O 0 0 1.3309 -1.7641 3.5896 O 0 0 -0.8068 -3.2546 3.8436 O 0 0 -2.0287 -0.3615 4.6906 O 0 0 -2.3071 1.1879 2.5892 O 0 0 0.3696 3.0834 2.5112 O 0 0 1.9074 0.9903 2.1332 O 0 0 2.0115 2.4345 4.3284 O 0 0 2.1838 -0.4510 -1.6534 O 0 0 1.7577 -3.4591 -1.0753 O 0 0 0.7887 4.6447 -0.7446 H 0 0 -1.3712 -0.9430 -3.0953 H 0 0 -1.6929 3.3594 -5.2987 H 0 0 -1.1938 4.9822 -4.8817 H 0 0 -1.2086 -3.1621 -1.3711 H 0 0 0.7003 -2.3789 -2.4382 H 0 0 -0.0373 0.2946 0.2472 H 0 0 1.7508 -1.2319 0.1717 H 0 0 -0.2756 -4.5094 0.4316 H 0 0 -1.5207 -3.4337 1.0893 H 0 0 1.8895 -1.1585 3.0576 H 0 0 -2.5327 0.2133 5.3050 H 0 0 0.8617 3.6827 1.9107 H 0 0 2.6412 1.8579 4.8112 H 0 0 2.3835 0.4177 -1.2646 H 0 0 2.6098 -3.1867 -1.4563 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 122 > 4.59273 > -10.77037 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.9428 3.8682 -0.9050 N 0 0 1.8542 3.1184 -0.6146 C 0 0 4.1264 3.2362 -1.1522 C 0 0 1.7557 1.7790 -0.5256 N 0 0 4.1293 1.8338 -1.0895 C 0 0 2.9382 1.1955 -0.7748 C 0 0 5.1315 0.9146 -1.2892 N 0 0 4.5637 -0.2574 -1.1005 C 0 0 3.2371 -0.1412 -0.7781 N 0 0 5.2654 3.9602 -1.4497 N 0 0 -3.6829 1.0340 -1.1368 P 0 0 -4.0075 -0.0371 0.0224 O 0 0 -4.6565 0.1097 1.4927 P 0 0 -4.3021 -1.2811 2.2355 O 0 0 -2.8896 -1.9266 2.6840 P 0 0 0.2604 -1.0605 0.5145 C 0 0 3 0 0 0 1.6739 -1.0037 0.7501 O 0 0 0.0898 -1.9155 -0.7311 C 0 0 3 0 0 0 2.3470 -1.2538 -0.4988 C 0 0 3 0 0 0 1.2756 -1.4718 -1.5623 C 0 0 3 0 0 0 -0.4603 -1.6011 1.7392 C 0 0 -1.8538 -1.4289 1.5518 O 0 0 -2.4917 -1.0743 3.9999 O 0 0 -2.9302 -3.4116 2.9000 O 0 0 -3.7091 1.1989 2.2207 O 0 0 -6.1155 0.4623 1.4900 O 0 0 -4.9880 1.9829 -1.2183 O 0 0 -3.2989 0.4189 -2.4521 O 0 0 -2.5468 2.0003 -0.5154 O 0 0 1.6759 -2.4805 -2.4745 O 0 0 -1.1384 -1.6484 -1.3784 O 0 0 0.9405 3.6723 -0.4284 H 0 0 5.0603 -1.2146 -1.1820 H 0 0 5.2226 4.9697 -1.4809 H 0 0 6.1432 3.4917 -1.6288 H 0 0 -0.1007 -0.0423 0.3194 H 0 0 0.1441 -2.9874 -0.5057 H 0 0 2.9693 -2.1465 -0.3616 H 0 0 1.0483 -0.5670 -2.1377 H 0 0 -0.1433 -1.0549 2.6340 H 0 0 -0.2320 -2.6598 1.9011 H 0 0 -2.4775 -0.0953 3.9527 H 0 0 -2.7379 1.0632 2.2089 H 0 0 -5.2896 2.4457 -0.4077 H 0 0 -2.7306 2.4688 0.3264 H 0 0 0.9236 -2.6564 -3.0649 H 0 0 -1.1456 -2.1495 -2.2116 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 123 > 4.64623 > -10.71687 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1788 -0.4724 -3.4677 N 0 0 -2.3701 0.7012 -2.8206 C 0 0 -1.8839 -1.5839 -2.7340 C 0 0 -2.3059 0.9546 -1.4995 N 0 0 -1.7974 -1.4272 -1.3422 C 0 0 -2.0074 -0.1618 -0.8160 C 0 0 -1.5278 -2.3248 -0.3398 N 0 0 -1.5597 -1.6190 0.7711 C 0 0 -1.8175 -0.2952 0.5378 N 0 0 -1.6775 -2.8044 -3.3489 N 0 0 2.6961 -0.2943 -3.8123 P 0 0 3.0564 -0.0200 -2.2630 O 0 0 2.1831 -0.1996 -0.9175 P 0 0 3.1177 0.3808 0.2632 O 0 0 2.9563 0.3511 1.8703 P 0 0 -0.3824 2.4354 2.2195 C 0 0 3 0 0 0 -1.0283 1.8380 1.0756 O 0 0 -1.0377 1.8161 3.4473 C 0 0 3 0 0 0 -1.9115 0.7829 1.5068 C 0 0 3 0 0 0 -1.5037 0.4658 2.9418 C 0 0 3 0 0 0 1.1245 2.2079 2.0993 C 0 0 1.4404 0.8251 2.1669 O 0 0 2.9156 -1.2304 2.2094 O 0 0 4.0176 1.1073 2.6163 O 0 0 1.0304 0.9206 -1.0720 O 0 0 1.6779 -1.5939 -0.6878 O 0 0 2.1648 -1.8217 -3.8261 O 0 0 3.8169 -0.0285 -4.7748 O 0 0 1.3580 0.5658 -4.0952 O 0 0 -2.5740 -0.0435 3.7140 O 0 0 -2.1650 2.6239 3.7918 O 0 0 -2.6046 1.5507 -3.4528 H 0 0 -1.3970 -2.0263 1.7591 H 0 0 -1.7470 -2.8754 -4.3549 H 0 0 -1.4567 -3.6263 -2.8031 H 0 0 -0.5753 3.5132 2.1675 H 0 0 -0.3859 1.7636 4.3239 H 0 0 -2.9444 1.1505 1.4578 H 0 0 -0.6720 -0.2443 2.9893 H 0 0 1.6477 2.7237 2.9110 H 0 0 1.4866 2.5994 1.1431 H 0 0 2.2522 -1.7939 1.7572 H 0 0 1.2911 1.8512 -1.2390 H 0 0 1.4211 -2.0699 -3.2366 H 0 0 1.4400 1.5281 -4.2657 H 0 0 -2.8922 -0.8533 3.2806 H 0 0 -2.6460 2.1592 4.4979 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 124 > 4.64637 > -10.71673 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0846 0.9152 -3.8929 N 0 0 -1.9134 -0.3260 -3.3816 C 0 0 -1.2820 1.9234 -3.4455 C 0 0 -1.0305 -0.7379 -2.4530 N 0 0 -0.3226 1.5955 -2.4745 C 0 0 -0.2596 0.2789 -2.0387 C 0 0 0.6202 2.3632 -1.8351 N 0 0 1.2454 1.5334 -1.0288 C 0 0 0.7474 0.2575 -1.1113 N 0 0 -1.4184 3.2085 -3.9365 N 0 0 -4.6900 -5.6277 -5.6361 P 0 0 -3.5071 -5.2699 -4.6008 O 0 0 -1.9529 -4.9097 -4.8458 P 0 0 -1.3362 -4.8399 -3.3557 O 0 0 -1.4330 -5.8431 -2.0945 P 0 0 0.4390 -3.0501 -0.2746 C 0 0 3 0 0 0 0.1527 -1.6895 0.0881 O 0 0 1.3612 -2.9529 -1.4810 C 0 0 3 0 0 0 1.2555 -0.8663 -0.3428 C 0 0 3 0 0 0 2.2235 -1.7589 -1.1187 C 0 0 3 0 0 0 -0.8614 -3.7938 -0.5402 C 0 0 -0.5833 -5.1331 -0.9167 O 0 0 -2.9713 -5.7138 -1.6105 O 0 0 -1.0032 -7.2510 -2.3919 O 0 0 -1.3347 -6.2797 -5.4409 O 0 0 -1.7014 -3.6893 -5.6812 O 0 0 -6.0145 -5.7584 -4.7203 O 0 0 -4.4200 -6.8319 -6.4919 O 0 0 -4.9377 -4.2683 -6.4732 O 0 0 3.2737 -2.1669 -0.2424 O 0 0 2.1045 -4.1353 -1.6895 O 0 0 -2.5769 -1.0897 -3.7729 H 0 0 2.0606 1.7959 -0.3680 H 0 0 -2.1218 3.4036 -4.6357 H 0 0 -0.8220 3.9540 -3.6037 H 0 0 0.9609 -3.5352 0.5609 H 0 0 0.7848 -2.7373 -2.3875 H 0 0 1.7160 -0.4531 0.5626 H 0 0 2.6855 -1.2887 -1.9922 H 0 0 -1.4791 -3.8075 0.3643 H 0 0 -1.4489 -3.2815 -1.3094 H 0 0 -3.3376 -4.8264 -1.4106 H 0 0 -1.4915 -6.4999 -6.3838 H 0 0 -6.2660 -5.0086 -4.1403 H 0 0 -5.1366 -3.4406 -5.9861 H 0 0 3.7812 -1.3712 -0.0074 H 0 0 2.7445 -3.9558 -2.3992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 125 > 4.65468 > -10.70842 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.0633 0.2715 -6.4563 N 0 0 2.6707 0.9224 -5.3361 C 0 0 2.4241 -0.8834 -6.8008 C 0 0 1.7004 0.5881 -4.4643 N 0 0 1.3929 -1.3200 -5.9546 C 0 0 1.1018 -0.5552 -4.8344 C 0 0 0.5615 -2.4098 -6.0224 N 0 0 -0.2230 -2.3079 -4.9705 C 0 0 0.0805 -1.2172 -4.1986 N 0 0 2.7848 -1.5806 -7.9384 N 0 0 1.1818 0.7391 6.2616 P 0 0 1.1402 0.0906 4.7840 O 0 0 1.8569 0.5249 3.4047 P 0 0 1.2804 -0.5405 2.3371 O 0 0 1.4214 -2.1473 2.2633 P 0 0 0.0302 -0.8630 -0.7237 C 0 0 3 0 0 0 0.3903 -0.3659 -2.0297 O 0 0 -1.4111 -1.3431 -0.8411 C 0 0 3 0 0 0 -0.6034 -0.7759 -2.9935 C 0 0 3 0 0 0 -1.4621 -1.8169 -2.2783 C 0 0 3 0 0 0 1.0272 -1.9562 -0.3466 C 0 0 0.6715 -2.5558 0.8897 O 0 0 2.9888 -2.3870 1.9431 O 0 0 0.9178 -2.8784 3.4739 O 0 0 1.1014 1.8941 2.9962 O 0 0 3.3531 0.6161 3.4589 O 0 0 0.3487 2.1136 6.0980 O 0 0 2.5584 0.8891 6.8379 O 0 0 0.1839 -0.2108 7.1065 O 0 0 -2.7795 -1.8820 -2.7869 O 0 0 -2.2844 -0.2257 -0.6756 O 0 0 3.2123 1.8349 -5.1119 H 0 0 -1.0207 -2.9973 -4.7306 H 0 0 3.5316 -1.2314 -8.5232 H 0 0 2.3074 -2.4340 -8.1947 H 0 0 0.1094 -0.0314 -0.0156 H 0 0 -1.7099 -2.1101 -0.1218 H 0 0 -1.1889 0.1062 -3.2828 H 0 0 -1.0172 -2.8161 -2.3450 H 0 0 2.0395 -1.5394 -0.3016 H 0 0 1.0600 -2.7418 -1.1089 H 0 0 3.6366 -2.3333 2.6774 H 0 0 1.3425 2.7255 3.4574 H 0 0 0.3051 2.7343 6.8561 H 0 0 0.1224 -0.0901 8.0780 H 0 0 -3.1917 -1.0101 -2.6625 H 0 0 -2.1963 0.0764 0.2447 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 126 > 4.65929 > -10.70381 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2391 1.0898 -3.3251 N 0 0 -2.0756 0.8309 -2.6835 C 0 0 -4.3822 1.1977 -2.5886 C 0 0 -1.8624 0.6555 -1.3660 N 0 0 -4.2660 1.0324 -1.1992 C 0 0 -3.0067 0.7715 -0.6766 C 0 0 -5.2055 1.0793 -0.1984 N 0 0 -4.5344 0.8515 0.9095 C 0 0 -3.1964 0.6601 0.6746 N 0 0 -5.5955 1.4582 -3.1981 N 0 0 5.5639 -1.5453 0.6358 P 0 0 4.9677 -1.6021 -0.8627 O 0 0 3.5176 -1.2078 -1.4507 P 0 0 3.3921 0.3822 -1.2070 O 0 0 2.1925 1.4124 -1.5324 P 0 0 0.1093 0.4428 1.6736 C 0 0 3 0 0 0 -1.0734 1.2420 1.5044 O 0 0 -0.2930 -0.9513 1.2266 C 0 0 3 0 0 0 -2.2162 0.3848 1.7060 C 0 0 3 0 0 0 -1.6954 -1.0531 1.7936 C 0 0 3 0 0 0 1.2776 1.0560 0.9147 C 0 0 1.0169 1.0527 -0.4830 O 0 0 2.7700 2.8375 -1.0308 O 0 0 1.7570 1.4070 -2.9697 O 0 0 3.7138 -1.3286 -3.0506 O 0 0 2.3801 -2.0203 -0.9047 O 0 0 5.4533 0.0164 1.0397 O 0 0 6.9434 -2.1182 0.7846 O 0 0 4.4440 -2.2506 1.5624 O 0 0 -2.4904 -1.9837 1.0841 O 0 0 0.5712 -1.9263 1.7803 O 0 0 -1.1992 0.7546 -3.3176 H 0 0 -4.9600 0.8126 1.9030 H 0 0 -5.6362 1.5683 -4.2021 H 0 0 -6.4430 1.5351 -2.6516 H 0 0 0.3609 0.4461 2.7429 H 0 0 -0.2972 -1.0677 0.1380 H 0 0 -2.6637 0.6744 2.6644 H 0 0 -1.6634 -1.3755 2.8418 H 0 0 2.1933 0.4925 1.1163 H 0 0 1.4189 2.0948 1.2287 H 0 0 3.1210 2.9210 -0.1190 H 0 0 4.4341 -0.8193 -3.4793 H 0 0 4.5834 0.4636 0.9687 H 0 0 4.4012 -3.2300 1.5928 H 0 0 -2.0336 -2.8415 1.1119 H 0 0 0.2180 -2.8001 1.5416 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 127 > 4.67472 > -10.68838 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7014 -2.8546 4.7590 N 0 0 -1.3599 -1.5511 4.6347 C 0 0 -1.7330 -3.6317 3.6387 C 0 0 -1.0325 -0.8690 3.5211 N 0 0 -1.4029 -3.0144 2.4217 C 0 0 -1.0717 -1.6659 2.4427 C 0 0 -1.3388 -3.5100 1.1421 N 0 0 -0.9748 -2.4877 0.3995 C 0 0 -0.7959 -1.3465 1.1407 N 0 0 -2.0754 -4.9690 3.7139 N 0 0 -4.6312 4.3242 6.3731 P 0 0 -3.2158 3.5524 6.3494 O 0 0 -2.8599 1.9878 6.1816 P 0 0 -1.2564 1.9098 6.3522 O 0 0 -0.0593 2.5348 5.4667 P 0 0 -0.0454 2.0078 1.5632 C 0 0 3 0 0 0 0.4232 0.6479 1.5255 O 0 0 -1.5371 1.8905 1.2942 C 0 0 3 0 0 0 -0.3949 -0.0695 0.5762 C 0 0 3 0 0 0 -1.5705 0.8371 0.2027 C 0 0 3 0 0 0 0.3340 2.6683 2.8812 C 0 0 -0.4137 2.1060 3.9503 O 0 0 -0.3537 4.1250 5.5076 O 0 0 1.3158 2.1475 5.9290 O 0 0 -3.4136 1.3241 7.5477 O 0 0 -3.3897 1.3589 4.9261 O 0 0 -4.2104 5.8853 6.3887 O 0 0 -5.5528 3.9245 7.4882 O 0 0 -5.2420 4.1202 4.8915 O 0 0 -1.3045 1.4405 -1.0625 O 0 0 -2.1261 3.1164 0.9171 O 0 0 -1.3489 -0.9814 5.5575 H 0 0 -0.8259 -2.5114 -0.6716 H 0 0 -2.3059 -5.3756 4.6101 H 0 0 -2.0985 -5.5437 2.8825 H 0 0 0.4595 2.5537 0.7553 H 0 0 -2.0680 1.5064 2.1719 H 0 0 0.2426 -0.2899 -0.2887 H 0 0 -2.5390 0.3324 0.1316 H 0 0 0.1219 3.7413 2.8387 H 0 0 1.3994 2.5209 3.0856 H 0 0 -1.2389 4.4488 5.2359 H 0 0 -3.1127 1.6889 8.4069 H 0 0 -3.6180 6.2214 5.6829 H 0 0 -5.6744 3.2680 4.6700 H 0 0 -1.2990 0.7299 -1.7265 H 0 0 -1.6827 3.4243 0.1084 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 128 > 4.67509 > -10.68801 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6445 2.6395 -2.3727 N 0 0 4.4163 2.3347 -2.8538 C 0 0 5.9834 2.2111 -1.1224 C 0 0 3.4280 1.6388 -2.2599 N 0 0 5.0202 1.4739 -0.4160 C 0 0 3.8022 1.2357 -1.0356 C 0 0 5.0404 0.9129 0.8379 N 0 0 3.8602 0.3478 0.9800 C 0 0 3.0731 0.5111 -0.1285 N 0 0 7.2245 2.5006 -0.5870 N 0 0 4.7894 -7.1377 2.7572 P 0 0 3.9660 -6.2297 1.7076 O 0 0 2.4954 -6.4084 1.0675 P 0 0 1.4990 -5.9470 2.2532 O 0 0 1.4181 -4.5804 3.1103 P 0 0 0.5454 -1.2369 1.2592 C 0 0 3 0 0 0 1.6065 -1.2766 0.2855 O 0 0 0.3584 0.2299 1.6086 C 0 0 3 0 0 0 1.7190 0.0237 -0.3270 C 0 0 3 0 0 0 0.6095 0.8882 0.2690 C 0 0 3 0 0 0 0.9158 -2.0965 2.4580 C 0 0 0.9771 -3.4549 2.0371 O 0 0 0.0936 -4.7892 4.0149 O 0 0 2.6593 -4.2631 3.8935 O 0 0 2.4019 -5.1940 0.0042 O 0 0 2.2050 -7.7649 0.4964 O 0 0 3.8607 -7.1535 4.0794 O 0 0 5.1639 -8.4958 2.2389 O 0 0 6.0453 -6.2166 3.1859 O 0 0 0.9639 2.2512 0.3899 O 0 0 -0.9531 0.4731 2.0819 O 0 0 4.2012 2.7011 -3.8514 H 0 0 3.5301 -0.1868 1.8596 H 0 0 7.4751 2.1761 0.3372 H 0 0 7.8861 3.0452 -1.1236 H 0 0 -0.3505 -1.6503 0.7780 H 0 0 1.0729 0.5758 2.3644 H 0 0 1.5745 -0.1056 -1.4054 H 0 0 -0.2904 0.8282 -0.3562 H 0 0 0.1681 -2.0063 3.2520 H 0 0 1.8974 -1.8142 2.8511 H 0 0 -0.7510 -5.0163 3.5709 H 0 0 2.8498 -5.2876 -0.8633 H 0 0 3.5813 -6.2988 4.4711 H 0 0 6.7588 -6.6110 3.7310 H 0 0 0.2388 2.7031 0.8535 H 0 0 -1.0496 1.4336 2.1976 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 129 > 4.73499 > -10.62811 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0917 3.8868 -5.0012 N 0 0 1.4324 2.5846 -5.1492 C 0 0 0.5543 4.2932 -3.8149 C 0 0 1.3197 1.5783 -4.2611 N 0 0 0.3936 3.3178 -2.8187 C 0 0 0.7907 2.0209 -3.1095 C 0 0 -0.1080 3.3934 -1.5425 N 0 0 -0.0188 2.1698 -1.0663 C 0 0 0.5179 1.2984 -1.9767 N 0 0 0.1866 5.6113 -3.6186 N 0 0 -2.5829 -0.6801 3.6228 P 0 0 -1.4257 -0.7292 4.7478 O 0 0 0.1183 -0.2579 4.7285 P 0 0 0.7194 -0.9408 3.3968 O 0 0 1.2197 -2.4437 3.0920 P 0 0 0.0278 -1.1385 0.1898 C 0 0 3 0 0 0 1.0900 -0.3728 -0.4238 O 0 0 -1.1307 -1.1314 -0.8039 C 0 0 3 0 0 0 0.7620 -0.1252 -1.8042 C 0 0 3 0 0 0 -0.4145 -1.0370 -2.1320 C 0 0 3 0 0 0 0.5763 -2.5219 0.5370 C 0 0 1.6048 -2.4143 1.5196 O 0 0 2.6665 -2.4986 3.8141 O 0 0 0.2803 -3.5379 3.5068 O 0 0 0.0293 1.3057 4.3258 O 0 0 0.8904 -0.5383 5.9838 O 0 0 -3.9093 -1.1269 4.4311 O 0 0 -2.6982 0.6170 2.8779 O 0 0 -2.2709 -1.9665 2.6963 O 0 0 -1.2590 -0.5510 -3.1549 O 0 0 -1.9468 -2.2826 -0.7193 O 0 0 1.8511 2.3179 -6.1136 H 0 0 -0.3287 1.8664 -0.0757 H 0 0 -0.2163 5.9078 -2.7398 H 0 0 0.3160 6.2833 -4.3628 H 0 0 -0.2613 -0.6139 1.1043 H 0 0 -1.7702 -0.2556 -0.6441 H 0 0 1.6393 -0.3763 -2.4104 H 0 0 -0.0608 -2.0314 -2.4314 H 0 0 -0.2079 -3.1867 0.9109 H 0 0 1.0315 -2.9913 -0.3415 H 0 0 2.7051 -2.6354 4.7847 H 0 0 -0.2196 1.9591 5.0137 H 0 0 -4.3635 -0.4671 4.9972 H 0 0 -2.8014 -2.1074 1.8834 H 0 0 -0.7221 -0.4685 -3.9615 H 0 0 -2.5854 -2.2414 -1.4517 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 130 > 4.7535 > -10.6096 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4431 5.0641 1.3743 N 0 0 1.7289 4.6814 1.1923 C 0 0 -0.5521 4.1851 1.0612 C 0 0 2.2012 3.5088 0.7275 N 0 0 -0.1645 2.9303 0.5662 C 0 0 1.1924 2.6737 0.4327 C 0 0 -0.9024 1.8445 0.1653 N 0 0 -0.0147 0.9457 -0.2025 C 0 0 1.2707 1.3957 -0.0579 N 0 0 -1.8804 4.5287 1.2295 N 0 0 -4.4305 -0.0032 2.0267 P 0 0 -3.5909 -1.1608 1.2791 O 0 0 -2.4205 -2.1390 1.8095 P 0 0 -1.9539 -2.9103 0.4696 O 0 0 -0.5967 -3.7064 0.1013 P 0 0 2.6685 -1.6596 -0.4958 C 0 0 3 0 0 0 2.4859 -0.5526 0.4066 O 0 0 2.2352 -1.1530 -1.8644 C 0 0 3 0 0 0 2.4926 0.6711 -0.3567 C 0 0 3 0 0 0 2.7168 0.2826 -1.8183 C 0 0 3 0 0 0 1.8928 -2.8703 0.0055 C 0 0 0.5164 -2.5377 0.1139 O 0 0 -0.2900 -4.5617 1.4389 O 0 0 -0.6729 -4.5098 -1.1637 O 0 0 -1.2017 -1.1232 2.1178 O 0 0 -2.8095 -3.0241 2.9564 O 0 0 -3.3316 1.1431 2.3262 O 0 0 -5.1939 -0.4723 3.2308 O 0 0 -5.3463 0.6449 0.8645 O 0 0 2.0353 1.1167 -2.7333 O 0 0 2.8394 -1.8846 -2.9159 O 0 0 2.4782 5.4196 1.4571 H 0 0 -0.2537 -0.0386 -0.5768 H 0 0 -2.1184 5.4427 1.5898 H 0 0 -2.6161 3.8760 0.9957 H 0 0 3.7368 -1.9116 -0.4988 H 0 0 1.1521 -1.1964 -2.0136 H 0 0 3.3327 1.2758 0.0018 H 0 0 3.7869 0.3321 -2.0557 H 0 0 2.2408 -3.1557 1.0032 H 0 0 2.0205 -3.7194 -0.6736 H 0 0 0.4508 -5.2045 1.4309 H 0 0 -0.3822 -1.4757 2.5255 H 0 0 -2.7926 1.4876 1.5826 H 0 0 -6.0353 1.2973 1.1127 H 0 0 2.1509 0.7334 -3.6195 H 0 0 3.8039 -1.8476 -2.7992 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 131 > 4.79755 > -10.56555 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.6550 0.0321 1.6086 N 0 0 2.3462 0.1745 1.2978 C 0 0 4.3340 -1.0376 1.1045 C 0 0 1.5721 -0.6173 0.5324 N 0 0 3.6153 -1.9251 0.2879 C 0 0 2.2734 -1.6557 0.0557 C 0 0 3.9995 -3.0707 -0.3650 N 0 0 2.9170 -3.4886 -0.9838 C 0 0 1.8415 -2.6666 -0.7599 N 0 0 5.6726 -1.2265 1.3926 N 0 0 -2.7192 5.2541 -0.0658 P 0 0 -2.7448 3.9068 0.8236 O 0 0 -1.9741 2.5018 0.6358 P 0 0 -2.5392 1.5685 1.8244 O 0 0 -1.9539 0.2283 2.5084 P 0 0 -1.5598 -2.0473 -0.6797 C 0 0 3 0 0 0 -0.4450 -2.8471 -0.2487 O 0 0 -0.9687 -1.0368 -1.6487 C 0 0 3 0 0 0 0.5213 -2.8778 -1.3184 C 0 0 3 0 0 0 0.0511 -1.8842 -2.3830 C 0 0 3 0 0 0 -2.2722 -1.4540 0.5279 C 0 0 -1.3789 -0.6327 1.2668 O 0 0 -0.6080 0.7485 3.2395 O 0 0 -2.9069 -0.4992 3.4108 O 0 0 -2.6531 1.8752 -0.6904 O 0 0 -0.4789 2.6166 0.5787 O 0 0 -3.7677 6.2174 0.7000 O 0 0 -1.3601 5.8521 -0.2774 O 0 0 -3.5109 4.8416 -1.4127 O 0 0 1.0963 -1.1050 -2.9322 O 0 0 -1.9417 -0.5392 -2.5491 O 0 0 1.8573 1.0441 1.7227 H 0 0 2.8518 -4.3720 -1.6046 H 0 0 6.1540 -0.5668 1.9885 H 0 0 6.1741 -2.0202 1.0180 H 0 0 -2.2647 -2.7089 -1.2001 H 0 0 -0.4879 -0.1870 -1.1537 H 0 0 0.5025 -3.8930 -1.7321 H 0 0 -0.4256 -2.4259 -3.2098 H 0 0 -2.6100 -2.2569 1.1916 H 0 0 -3.1393 -0.8630 0.2171 H 0 0 -0.6867 1.2163 4.0979 H 0 0 -3.6288 1.7775 -0.7203 H 0 0 -3.8555 7.1491 0.4065 H 0 0 -3.0447 4.3088 -2.0915 H 0 0 0.6901 -0.4474 -3.5223 H 0 0 -2.6088 -0.0631 -2.0264 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 132 > 4.7989 > -10.5642 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9595 5.9185 1.3762 N 0 0 2.5007 4.9675 2.1740 C 0 0 1.3199 5.5300 0.2352 C 0 0 2.5052 3.6309 2.0077 N 0 0 1.2695 4.1530 -0.0325 C 0 0 1.8663 3.2923 0.8769 C 0 0 0.7183 3.4466 -1.0739 N 0 0 0.9751 2.1839 -0.8057 C 0 0 1.6644 2.0355 0.3682 N 0 0 0.7518 6.4635 -0.6115 N 0 0 -5.6650 -2.1492 -0.8989 P 0 0 -4.4382 -1.7832 0.0834 O 0 0 -3.5686 -2.6822 1.1025 P 0 0 -2.6249 -3.5905 0.1585 O 0 0 -1.5772 -3.1924 -1.0048 P 0 0 1.6998 -1.3226 0.0649 C 0 0 3 0 0 0 1.0995 -0.2111 0.7574 O 0 0 2.9482 -0.7689 -0.6006 C 0 0 3 0 0 0 2.1096 0.7943 0.9775 C 0 0 3 0 0 0 3.4205 0.2249 0.4386 C 0 0 3 0 0 0 0.7044 -1.9126 -0.9219 C 0 0 -0.3763 -2.4788 -0.1888 O 0 0 -0.9446 -4.6173 -1.4344 O 0 0 -2.1508 -2.3884 -2.1346 O 0 0 -2.5447 -1.6178 1.7612 O 0 0 -4.3781 -3.4566 2.1016 O 0 0 -5.1495 -3.4468 -1.7126 O 0 0 -6.1202 -1.0095 -1.7631 O 0 0 -6.8093 -2.7423 0.0753 O 0 0 4.2816 1.2082 -0.0991 O 0 0 3.8986 -1.7929 -0.8258 O 0 0 2.9969 5.3332 3.0665 H 0 0 0.6851 1.3466 -1.4247 H 0 0 0.2751 6.1715 -1.4539 H 0 0 0.8129 7.4471 -0.3855 H 0 0 1.9520 -2.0767 0.8218 H 0 0 2.7314 -0.2764 -1.5556 H 0 0 2.1745 0.9669 2.0576 H 0 0 3.9612 -0.2946 1.2398 H 0 0 1.1709 -2.6962 -1.5271 H 0 0 0.3004 -1.1375 -1.5808 H 0 0 -1.4679 -5.2130 -2.0118 H 0 0 -1.9804 -1.0745 1.1709 H 0 0 -4.8405 -4.2303 -1.2098 H 0 0 -7.7033 -2.9103 -0.2914 H 0 0 5.0496 0.7498 -0.4800 H 0 0 4.7073 -1.3724 -1.1640 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 133 > 4.81238 > -10.55072 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3160 3.2480 -5.0588 N 0 0 1.1290 2.6124 -4.9149 C 0 0 3.3879 2.8052 -4.3397 C 0 0 0.8278 1.5573 -4.1336 N 0 0 3.1786 1.7077 -3.4899 C 0 0 1.9070 1.1556 -3.4443 C 0 0 4.0273 1.0322 -2.6460 N 0 0 3.2890 0.0902 -2.0985 C 0 0 1.9961 0.1239 -2.5481 N 0 0 4.6205 3.4205 -4.4544 N 0 0 0.3513 2.8868 0.4786 P 0 0 0.0491 1.4006 1.0284 O 0 0 0.6609 0.5752 2.2733 P 0 0 -0.1241 -0.8334 2.1955 O 0 0 0.2854 -2.3399 2.6099 P 0 0 0.3038 -2.3329 -0.5703 C 0 0 3 0 0 0 1.0632 -1.1241 -0.7797 O 0 0 -0.0302 -2.9000 -1.9572 C 0 0 3 0 0 0 0.9110 -0.7463 -2.1537 C 0 0 3 0 0 0 0.7966 -2.0606 -2.9150 C 0 0 3 0 0 0 1.1336 -3.2833 0.2884 C 0 0 1.4538 -2.7211 1.5590 O 0 0 1.0860 -2.1333 4.0000 O 0 0 -0.8630 -3.3029 2.6888 O 0 0 2.1569 0.2121 1.7792 O 0 0 0.5851 1.2631 3.6041 O 0 0 -0.3411 2.9247 -0.9803 O 0 0 -0.0824 3.9870 1.4029 O 0 0 1.9325 2.8685 0.1478 O 0 0 2.0657 -2.6767 -3.1040 O 0 0 -1.4094 -2.6690 -2.2365 O 0 0 0.3123 3.0070 -5.5096 H 0 0 3.6374 -0.6357 -1.3766 H 0 0 4.7312 4.2063 -5.0807 H 0 0 5.4130 3.0904 -3.9203 H 0 0 -0.6093 -2.0450 -0.0389 H 0 0 0.1601 -3.9746 -2.0422 H 0 0 -0.0220 -0.1720 -2.2216 H 0 0 0.3349 -1.9223 -3.8973 H 0 0 2.0879 -3.5082 -0.1970 H 0 0 0.6048 -4.2282 0.4486 H 0 0 1.3569 -2.9247 4.5123 H 0 0 2.8483 0.9070 1.8129 H 0 0 -0.3850 3.7776 -1.4627 H 0 0 2.2855 2.1723 -0.4448 H 0 0 2.5120 -2.7339 -2.2430 H 0 0 -1.9260 -3.1857 -1.5946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 134 > 4.83401 > -10.52909 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.8840 -2.8569 4.4946 N 0 0 -0.3718 -1.6153 4.3262 C 0 0 -1.3458 -3.5282 3.4005 C 0 0 -0.2409 -0.9063 3.1892 N 0 0 -1.2563 -2.8725 2.1624 C 0 0 -0.7056 -1.5985 2.1385 C 0 0 -1.6275 -3.2635 0.8986 N 0 0 -1.3124 -2.2496 0.1224 C 0 0 -0.7463 -1.2168 0.8247 N 0 0 -1.8767 -4.7990 3.5204 N 0 0 -2.0316 4.6476 6.9579 P 0 0 -2.3230 3.7994 5.6188 O 0 0 -2.1545 2.2369 5.2580 P 0 0 -0.5890 1.9205 5.4761 O 0 0 0.7419 2.3907 4.6956 P 0 0 1.1008 1.8190 0.8029 C 0 0 3 0 0 0 0.9887 0.3767 0.7529 O 0 0 -0.2461 2.3868 0.3523 C 0 0 3 0 0 0 -0.3066 0.0337 0.2359 C 0 0 3 0 0 0 -1.1989 1.2224 0.5473 C 0 0 3 0 0 0 1.5240 2.2287 2.2108 C 0 0 0.4858 1.9858 3.1510 O 0 0 0.6365 4.0046 4.6918 O 0 0 2.0150 1.8571 5.2871 O 0 0 -2.8625 1.4719 6.4939 O 0 0 -2.6887 1.8487 3.9108 O 0 0 -2.3512 6.1706 6.5183 O 0 0 -0.6652 4.4571 7.5492 O 0 0 -3.2481 4.2910 7.9588 O 0 0 -2.3246 1.3010 -0.3025 O 0 0 -0.1612 2.7448 -1.0284 O 0 0 -0.0196 -1.1281 5.2289 H 0 0 -1.4700 -2.2063 -0.9469 H 0 0 -1.9227 -5.2376 4.4302 H 0 0 -2.2177 -5.2947 2.7080 H 0 0 1.9017 2.0953 0.1072 H 0 0 -0.5514 3.2874 0.8927 H 0 0 -0.2101 -0.1322 -0.8443 H 0 0 -1.5444 1.1992 1.5853 H 0 0 1.7698 3.2955 2.2302 H 0 0 2.4044 1.6549 2.5188 H 0 0 -0.1736 4.4256 4.3334 H 0 0 -2.5414 1.6436 7.4043 H 0 0 -3.2290 6.3765 6.1319 H 0 0 -3.2027 3.4686 8.4911 H 0 0 -2.8587 0.5020 -0.1552 H 0 0 0.1133 1.9629 -1.5359 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 135 > 4.84274 > -10.52036 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.8300 -3.7124 -1.3707 N 0 0 -1.8722 -3.2443 -0.5369 C 0 0 -3.7193 -2.8282 -1.9070 C 0 0 -1.6512 -1.9785 -0.1352 N 0 0 -3.5738 -1.4780 -1.5503 C 0 0 -2.5435 -1.1395 -0.6830 C 0 0 -4.2912 -0.3629 -1.9091 N 0 0 -3.7125 0.6331 -1.2746 C 0 0 -2.6454 0.2158 -0.5197 N 0 0 -4.7177 -3.2576 -2.7616 N 0 0 2.6113 0.5192 -2.6167 P 0 0 2.8635 1.7041 -1.5532 O 0 0 4.1678 2.1773 -0.7301 P 0 0 4.4290 1.0067 0.3529 O 0 0 3.5284 0.5453 1.6136 P 0 0 0.0210 0.6011 1.6212 C 0 0 3 0 0 0 -0.4591 0.6538 0.2646 O 0 0 -1.2157 0.3157 2.4526 C 0 0 3 0 0 0 -1.8292 1.1018 0.2929 C 0 0 3 0 0 0 -2.2616 1.1670 1.7583 C 0 0 3 0 0 0 1.0997 -0.4635 1.7483 C 0 0 2.2046 -0.0841 0.9385 O 0 0 4.3185 -0.7439 2.1862 O 0 0 3.2834 1.6270 2.6256 O 0 0 5.3810 1.9986 -1.7834 O 0 0 4.0609 3.5525 -0.1372 O 0 0 3.0222 -0.8284 -1.8245 O 0 0 3.3128 0.6906 -3.9327 O 0 0 1.0036 0.4039 -2.7299 O 0 0 -2.1648 2.5180 2.2069 O 0 0 -1.0296 0.6456 3.8121 O 0 0 -1.1926 -3.9905 -0.1398 H 0 0 -4.0189 1.6695 -1.3211 H 0 0 -4.7924 -4.2395 -2.9903 H 0 0 -5.3781 -2.6010 -3.1552 H 0 0 0.4490 1.5836 1.8587 H 0 0 -1.4905 -0.7431 2.3795 H 0 0 -1.8516 2.0877 -0.1870 H 0 0 -3.2830 0.8260 1.9538 H 0 0 0.7463 -1.4286 1.3732 H 0 0 1.4184 -0.5909 2.7880 H 0 0 4.5309 -1.4801 1.5740 H 0 0 5.5168 1.1236 -2.2054 H 0 0 2.5812 -1.0290 -0.9718 H 0 0 0.5198 1.0452 -3.2926 H 0 0 -2.8237 3.0351 1.7126 H 0 0 -1.8868 0.5393 4.2583 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 136 > 4.86173 > -10.50137 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3425 -1.1445 4.0473 N 0 0 -1.3841 -2.2156 3.2205 C 0 0 -0.3870 -0.1937 3.8386 C 0 0 -0.5911 -2.4994 2.1699 N 0 0 0.4947 -0.3972 2.7660 C 0 0 0.3297 -1.5389 1.9958 C 0 0 1.5474 0.3503 2.3004 N 0 0 2.0112 -0.3191 1.2668 C 0 0 1.2904 -1.4581 1.0197 N 0 0 -0.3034 0.9182 4.6555 N 0 0 -2.6304 4.2888 -1.2296 P 0 0 -2.5545 2.6903 -1.0359 O 0 0 -1.6717 1.7549 -0.0631 P 0 0 -0.1430 2.1583 -0.3744 O 0 0 0.8345 1.8839 -1.6276 P 0 0 2.0897 -1.8014 -2.2581 C 0 0 3 0 0 0 2.5675 -1.9622 -0.9086 O 0 0 0.8463 -2.6708 -2.3462 C 0 0 3 0 0 0 1.4920 -2.4174 -0.0617 C 0 0 3 0 0 0 0.2627 -2.5938 -0.9524 C 0 0 3 0 0 0 1.9262 -0.3093 -2.5596 C 0 0 0.9428 0.2745 -1.7164 O 0 0 -0.0601 2.2794 -2.9150 O 0 0 2.1465 2.6097 -1.5397 O 0 0 -1.9251 2.3717 1.4095 O 0 0 -1.9704 0.2887 -0.1728 O 0 0 -3.6811 4.4743 -2.4447 O 0 0 -1.3107 4.9668 -1.4562 O 0 0 -3.4510 4.8329 0.0509 O 0 0 -0.4506 -3.7800 -0.6336 O 0 0 -0.0689 -2.2589 -3.3422 O 0 0 -2.1617 -2.9410 3.4339 H 0 0 2.8545 -0.0131 0.6627 H 0 0 -0.9583 1.0288 5.4175 H 0 0 0.4052 1.6218 4.4979 H 0 0 2.8623 -2.1911 -2.9309 H 0 0 1.1339 -3.7041 -2.5751 H 0 0 1.8105 -3.3517 0.4149 H 0 0 -0.4466 -1.7666 -0.8638 H 0 0 1.6349 -0.1501 -3.6025 H 0 0 2.8800 0.1984 -2.3809 H 0 0 -0.9390 1.8591 -3.0289 H 0 0 -1.7161 3.3158 1.5718 H 0 0 -4.5725 4.0728 -2.3649 H 0 0 -2.9774 4.9708 0.8983 H 0 0 0.1654 -4.5301 -0.6895 H 0 0 -0.4203 -1.3870 -3.0947 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 137 > 4.90972 > -10.45338 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.6142 3.2294 -3.6987 N 0 0 1.3226 2.7337 -2.4737 C 0 0 0.8733 2.8138 -4.7657 C 0 0 0.3668 1.8500 -2.1293 N 0 0 -0.1531 1.8905 -4.5118 C 0 0 -0.3408 1.4668 -3.2030 C 0 0 -1.0609 1.2914 -5.3506 N 0 0 -1.7879 0.5215 -4.5707 C 0 0 -1.3904 0.5891 -3.2590 N 0 0 1.1316 3.2914 -6.0370 N 0 0 4.1869 -3.1155 2.1456 P 0 0 3.8169 -2.1022 3.3466 O 0 0 2.7630 -0.8822 3.4181 P 0 0 1.3172 -1.5821 3.2670 O 0 0 -0.1756 -0.9785 3.3838 P 0 0 -1.3027 -0.3782 0.0298 C 0 0 3 0 0 0 -0.9923 -0.7065 -1.3339 O 0 0 -2.1261 0.8987 -0.0331 C 0 0 3 0 0 0 -2.0192 -0.1454 -2.1769 C 0 0 3 0 0 0 -2.9604 0.6535 -1.2731 C 0 0 3 0 0 0 -0.0203 -0.2615 0.8411 C 0 0 -0.3100 0.0952 2.1833 O 0 0 -1.1184 -2.2145 2.9380 O 0 0 -0.5044 -0.4256 4.7412 O 0 0 2.8116 -0.4401 4.9724 O 0 0 3.0290 0.2307 2.4467 O 0 0 4.8908 -2.1579 1.0494 O 0 0 3.0421 -3.9320 1.6235 O 0 0 5.4243 -3.9659 2.7430 O 0 0 -3.4165 1.8562 -1.8605 O 0 0 -2.9347 1.0429 1.1200 O 0 0 1.9432 3.0993 -1.6625 H 0 0 -2.6098 -0.1019 -4.8964 H 0 0 1.8764 3.9601 -6.1788 H 0 0 0.5790 2.9844 -6.8261 H 0 0 -1.9134 -1.1903 0.4453 H 0 0 -1.5048 1.7946 -0.1366 H 0 0 -2.5592 -0.9857 -2.6297 H 0 0 -3.8415 0.0489 -1.0243 H 0 0 0.5439 -1.1992 0.7957 H 0 0 0.6345 0.5073 0.4181 H 0 0 -0.9419 -2.6703 2.0880 H 0 0 2.6542 -1.1191 5.6624 H 0 0 5.1410 -2.5382 0.1806 H 0 0 5.2395 -4.6858 3.3833 H 0 0 -3.9414 2.3290 -1.1928 H 0 0 -3.5065 1.8164 0.9798 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 138 > 4.97225 > -10.39085 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9538 3.8107 -1.6124 N 0 0 0.9946 2.9021 -1.3174 C 0 0 3.2621 3.4539 -1.4625 C 0 0 1.1396 1.6386 -0.8755 N 0 0 3.5223 2.1526 -1.0052 C 0 0 2.4382 1.3283 -0.7383 C 0 0 4.7030 1.4942 -0.7580 N 0 0 4.3462 0.2945 -0.3527 C 0 0 2.9840 0.1447 -0.3197 N 0 0 4.2774 4.3453 -1.7542 N 0 0 -3.0826 2.1402 0.7856 P 0 0 -4.1328 1.0453 0.2371 O 0 0 -4.6879 -0.3393 0.8518 P 0 0 -3.3705 -1.2681 0.9700 O 0 0 -3.1799 -2.7447 1.5984 P 0 0 0.0814 -1.6904 0.4597 C 0 0 3 0 0 0 1.1016 -0.7386 0.8148 O 0 0 0.7770 -2.7809 -0.3527 C 0 0 3 0 0 0 2.3011 -1.0656 0.0836 C 0 0 3 0 0 0 1.8851 -2.0081 -1.0429 C 0 0 3 0 0 0 -0.5949 -2.2064 1.7225 C 0 0 -1.6239 -3.1197 1.3780 O 0 0 -3.3173 -2.5103 3.1930 O 0 0 -4.1334 -3.7692 1.0531 O 0 0 -5.0267 0.0307 2.3886 O 0 0 -5.8213 -0.9616 0.0904 O 0 0 -2.9156 3.1506 -0.4657 O 0 0 -3.4687 2.8054 2.0736 O 0 0 -1.6728 1.3537 0.8140 O 0 0 1.3770 -1.3017 -2.1710 O 0 0 -0.0867 -3.4219 -1.2676 O 0 0 -0.0269 3.2387 -1.4569 H 0 0 5.0239 -0.5004 -0.0721 H 0 0 4.0495 5.2736 -2.0835 H 0 0 5.2466 4.0785 -1.6449 H 0 0 -0.6673 -1.1795 -0.1583 H 0 0 1.2186 -3.5373 0.3081 H 0 0 2.9528 -1.5910 0.7936 H 0 0 2.7020 -2.6445 -1.3943 H 0 0 0.1261 -2.7233 2.3652 H 0 0 -0.9875 -1.3718 2.3126 H 0 0 -2.7530 -1.8400 3.6328 H 0 0 -5.8595 0.5091 2.5876 H 0 0 -2.3983 3.9747 -0.3424 H 0 0 -1.4798 0.7571 1.5674 H 0 0 0.6828 -0.6914 -1.8719 H 0 0 -0.8163 -3.8120 -0.7567 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 139 > 4.98984 > -10.37326 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.4832 -1.2895 0.0166 N 0 0 4.9364 -2.4568 -0.3981 C 0 0 4.6526 -0.2747 0.3947 C 0 0 3.6349 -2.7886 -0.4982 N 0 0 3.2721 -0.5181 0.3246 C 0 0 2.8548 -1.7650 -0.1170 C 0 0 2.1901 0.2763 0.6181 N 0 0 1.1377 -0.4694 0.3568 C 0 0 1.4856 -1.7167 -0.0864 N 0 0 5.1626 0.9366 0.8224 N 0 0 -1.6249 5.3552 0.1343 P 0 0 -2.2992 4.0145 0.7271 O 0 0 -1.7035 2.5301 0.9465 P 0 0 -2.9907 1.6918 1.4389 O 0 0 -3.2119 0.1361 1.8019 P 0 0 -1.7410 -2.7646 -0.3375 C 0 0 3 0 0 0 -0.5298 -2.8006 0.4394 O 0 0 -1.3538 -2.1026 -1.6503 C 0 0 3 0 0 0 0.5913 -2.7933 -0.4693 C 0 0 3 0 0 0 0.0147 -2.7079 -1.8838 C 0 0 3 0 0 0 -2.8463 -2.0749 0.4507 C 0 0 -2.6014 -0.6774 0.5460 O 0 0 -2.1443 -0.1349 2.9865 O 0 0 -4.6293 -0.2114 2.1566 O 0 0 -1.4635 1.9964 -0.5604 O 0 0 -0.5101 2.4459 1.8513 O 0 0 -0.5163 5.7513 1.2413 O 0 0 -1.0959 5.2169 -1.2635 O 0 0 -2.7607 6.4904 0.3109 O 0 0 0.7845 -1.9307 -2.7796 O 0 0 -2.2477 -2.4379 -2.6940 O 0 0 5.6427 -3.2265 -0.6896 H 0 0 0.1102 -0.1566 0.4701 H 0 0 6.1633 1.0745 0.8547 H 0 0 4.5447 1.6868 1.1006 H 0 0 -2.0464 -3.8059 -0.5058 H 0 0 -1.2832 -1.0114 -1.5874 H 0 0 1.1328 -3.7355 -0.3298 H 0 0 -0.0902 -3.7112 -2.3160 H 0 0 -3.8109 -2.2096 -0.0481 H 0 0 -2.9066 -2.4988 1.4590 H 0 0 -1.2005 0.0834 2.8327 H 0 0 -0.6756 2.3088 -1.0541 H 0 0 -0.7959 5.8550 2.1757 H 0 0 -2.6168 7.3730 -0.0922 H 0 0 1.6602 -2.3479 -2.8490 H 0 0 -3.1181 -2.0724 -2.4611 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 140 > 5.00005 > -10.36305 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6269 -0.5537 1.7030 N 0 0 4.1892 -1.8242 1.5374 C 0 0 4.0130 0.4466 1.0074 C 0 0 3.1918 -2.2760 0.7530 N 0 0 2.9572 0.0797 0.1587 C 0 0 2.6154 -1.2622 0.0878 C 0 0 2.1472 0.8246 -0.6589 N 0 0 1.3262 -0.0439 -1.2112 C 0 0 1.5598 -1.3246 -0.7915 N 0 0 4.4217 1.7598 1.1442 N 0 0 -1.1446 3.4692 -1.1630 P 0 0 -1.0144 3.1661 0.4157 O 0 0 -2.1170 2.6997 1.4997 P 0 0 -2.4189 1.1707 1.0862 O 0 0 -3.4033 0.0577 1.7189 P 0 0 -1.2248 -2.6500 -0.0493 C 0 0 3 0 0 0 0.1740 -2.9866 0.0559 O 0 0 -1.4351 -1.9985 -1.4158 C 0 0 3 0 0 0 0.8519 -2.5459 -1.1381 C 0 0 3 0 0 0 -0.2470 -2.5208 -2.1940 C 0 0 3 0 0 0 -1.5876 -1.7386 1.1150 C 0 0 -2.9403 -1.3214 1.0093 O 0 0 -2.8844 -0.0899 3.2438 O 0 0 -4.8635 0.3771 1.5856 O 0 0 -1.2524 2.5619 2.8587 O 0 0 -3.3192 3.5909 1.5997 O 0 0 0.3887 3.6650 -1.6367 O 0 0 -2.0468 4.6164 -1.5137 O 0 0 -1.5650 2.0597 -1.8298 O 0 0 0.0704 -1.7655 -3.3411 O 0 0 -2.6487 -2.4210 -2.0147 O 0 0 4.7132 -2.5775 2.1154 H 0 0 0.5496 0.2213 -1.9126 H 0 0 5.1863 1.9826 1.7667 H 0 0 3.9640 2.4994 0.6288 H 0 0 -1.8042 -3.5780 0.0257 H 0 0 -1.4458 -0.9050 -1.3741 H 0 0 1.6216 -3.2788 -1.4066 H 0 0 -0.4552 -3.5465 -2.5268 H 0 0 -0.9172 -0.8723 1.1431 H 0 0 -1.4538 -2.2698 2.0639 H 0 0 -3.4060 -0.6364 3.8692 H 0 0 -1.7180 2.3630 3.6987 H 0 0 1.0398 2.9585 -1.4393 H 0 0 -2.5014 1.7717 -1.7821 H 0 0 -0.7273 -1.7260 -3.8958 H 0 0 -3.3735 -2.1467 -1.4272 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 141 > 5.00262 > -10.36048 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.5436 -2.4589 -1.3600 N 0 0 -5.7101 -1.1669 -0.9903 C 0 0 -4.2924 -3.0006 -1.3049 C 0 0 -4.7854 -0.2897 -0.5548 N 0 0 -3.2534 -2.1662 -0.8642 C 0 0 -3.5716 -0.8614 -0.5182 C 0 0 -1.9099 -2.3956 -0.6925 N 0 0 -1.4214 -1.2571 -0.2474 C 0 0 -2.3864 -0.2944 -0.1270 N 0 0 -4.0738 -4.3166 -1.6671 N 0 0 3.9630 1.2124 -3.2548 P 0 0 5.0472 1.1410 -2.0629 O 0 0 5.1060 0.2563 -0.7146 P 0 0 3.6691 0.4769 -0.0187 O 0 0 3.0366 -0.0932 1.3505 P 0 0 -0.3195 1.9688 1.3575 C 0 0 3 0 0 0 -0.8711 1.5073 0.1103 O 0 0 -1.0921 1.2115 2.4247 C 0 0 3 0 0 0 -2.2277 1.0704 0.3492 C 0 0 3 0 0 0 -2.4938 1.2188 1.8470 C 0 0 3 0 0 0 1.1880 1.7566 1.3783 C 0 0 1.4886 0.3682 1.3162 O 0 0 2.9491 -1.6872 1.0928 O 0 0 3.7842 0.2910 2.5944 O 0 0 5.0419 -1.2670 -1.2521 O 0 0 6.2816 0.5535 0.1702 O 0 0 2.6530 1.8492 -2.5521 O 0 0 3.7099 -0.0873 -3.9617 O 0 0 4.4837 2.4040 -4.2131 O 0 0 -3.1119 2.4825 2.0830 O 0 0 -1.0000 1.8338 3.6880 O 0 0 -6.7252 -0.7900 -1.0534 H 0 0 -0.3841 -1.0840 0.0011 H 0 0 -4.8504 -4.8867 -1.9736 H 0 0 -3.1454 -4.7149 -1.6260 H 0 0 -0.5116 3.0473 1.4288 H 0 0 -0.7376 0.1779 2.5116 H 0 0 -2.8824 1.7039 -0.2602 H 0 0 -3.1366 0.4481 2.2832 H 0 0 1.6207 2.1725 2.2938 H 0 0 1.6462 2.2441 0.5116 H 0 0 2.4751 -2.0125 0.2981 H 0 0 4.3014 -1.5324 -1.8379 H 0 0 2.7380 2.7051 -2.0804 H 0 0 5.2074 2.2192 -4.8486 H 0 0 -3.9866 2.4609 1.6584 H 0 0 -1.6119 1.3714 4.2857 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 142 > 5.01441 > -10.34869 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.8644 1.5564 -2.4158 N 0 0 0.6773 0.9502 -2.1835 C 0 0 3.0007 0.9728 -1.9381 C 0 0 0.4331 -0.1947 -1.5191 N 0 0 2.8537 -0.2295 -1.2286 C 0 0 1.5719 -0.7360 -1.0628 C 0 0 3.7796 -1.0500 -0.6321 N 0 0 3.0778 -2.0324 -0.1106 C 0 0 1.7329 -1.8868 -0.3392 N 0 0 4.2375 1.5520 -2.1510 N 0 0 -0.3549 3.5548 3.9171 P 0 0 -1.3632 2.7940 2.9147 O 0 0 -1.1153 2.0284 1.5162 P 0 0 -2.5891 1.5801 1.0355 O 0 0 -3.1193 0.9939 -0.3723 P 0 0 -1.5911 -2.5625 0.3137 C 0 0 3 0 0 0 -0.3293 -2.0497 0.7725 O 0 0 -1.3159 -3.0844 -1.0865 C 0 0 3 0 0 0 0.7189 -2.8071 0.1349 C 0 0 3 0 0 0 0.0543 -3.7079 -0.9101 C 0 0 3 0 0 0 -2.6635 -1.4851 0.4156 C 0 0 -2.4233 -0.4550 -0.5337 O 0 0 -4.6791 0.6737 -0.0866 O 0 0 -2.8946 1.9151 -1.5371 O 0 0 -0.7281 3.2194 0.4939 O 0 0 -0.1094 0.9174 1.5850 O 0 0 0.4176 4.6381 3.0008 O 0 0 -1.0238 4.1471 5.1245 O 0 0 0.7872 2.4680 4.2704 O 0 0 0.7476 -3.7821 -2.1406 O 0 0 -2.2860 -4.0410 -1.4709 O 0 0 -0.1925 1.4560 -2.5877 H 0 0 3.4851 -2.8692 0.4406 H 0 0 4.3014 2.4187 -2.6673 H 0 0 5.0787 1.1174 -1.7966 H 0 0 -1.8729 -3.3850 0.9845 H 0 0 -1.2924 -2.2942 -1.8436 H 0 0 1.1818 -3.4262 0.9128 H 0 0 -0.0464 -4.7297 -0.5231 H 0 0 -3.6490 -1.9143 0.2101 H 0 0 -2.6646 -1.0522 1.4212 H 0 0 -4.9212 0.1166 0.6833 H 0 0 -1.3398 3.9803 0.4000 H 0 0 0.8937 4.3299 2.2006 H 0 0 1.2809 2.0426 3.5373 H 0 0 1.6266 -4.1558 -1.9582 H 0 0 -1.9962 -4.4248 -2.3161 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 143 > 5.01503 > -10.34807 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 -3.0285 -2.2345 N 0 0 -0.4650 -2.1426 -1.7117 C 0 0 -2.6629 -2.9125 -1.9063 C 0 0 -0.7030 -1.1156 -0.8748 N 0 0 -3.0178 -1.8660 -1.0399 C 0 0 -2.0093 -1.0306 -0.5773 C 0 0 -4.2358 -1.4843 -0.5328 N 0 0 -3.9776 -0.4367 0.2186 C 0 0 -2.6414 -0.1210 0.2278 N 0 0 -3.5997 -3.7924 -2.4158 N 0 0 2.0080 1.7205 -2.3541 P 0 0 2.4089 0.2282 -1.8961 O 0 0 3.8251 -0.4607 -1.5468 P 0 0 4.2801 0.1918 -0.1455 O 0 0 3.5980 0.3244 1.3091 P 0 0 0.0158 1.6688 1.7677 C 0 0 3 0 0 0 -0.7090 1.2111 0.6050 O 0 0 -1.0070 1.8109 2.8940 C 0 0 3 0 0 0 -2.0837 0.9986 0.9618 C 0 0 3 0 0 0 -2.1178 0.8672 2.4812 C 0 0 3 0 0 0 1.1085 0.6489 2.0772 C 0 0 2.0462 0.6535 1.0072 O 0 0 3.5837 -1.1883 1.8789 O 0 0 4.2804 1.3106 2.2130 O 0 0 3.4101 -1.9769 -1.1725 O 0 0 4.8463 -0.3584 -2.6425 O 0 0 2.7427 2.6784 -1.2786 O 0 0 0.5317 1.9609 -2.4788 O 0 0 2.8414 1.9778 -3.7137 O 0 0 -1.7897 -0.4570 2.8841 O 0 0 -1.4981 3.1492 2.8883 O 0 0 0.5687 -2.2793 -2.0097 H 0 0 -4.7097 0.1292 0.7788 H 0 0 -3.3030 -4.5315 -3.0379 H 0 0 -4.5773 -3.7027 -2.1745 H 0 0 0.4699 2.6301 1.5003 H 0 0 -0.5802 1.6055 3.8804 H 0 0 -2.6315 1.8921 0.6367 H 0 0 -3.1014 1.1236 2.8869 H 0 0 0.7115 -0.3671 2.1498 H 0 0 1.6156 0.9041 3.0137 H 0 0 3.1443 -1.8969 1.3652 H 0 0 2.6677 -2.1245 -0.5503 H 0 0 3.7095 2.5848 -1.1422 H 0 0 2.5074 1.5931 -4.5519 H 0 0 -1.7632 -0.4654 3.8562 H 0 0 -2.1825 3.2089 3.5764 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 144 > 5.02085 > -10.34225 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.7386 -1.3945 -4.3197 N 0 0 5.7273 -0.5431 -4.6133 C 0 0 6.6679 -2.1233 -3.1683 C 0 0 4.6072 -0.2908 -3.9091 N 0 0 5.5365 -1.9339 -2.3599 C 0 0 4.5793 -1.0251 -2.7861 C 0 0 5.1641 -2.5021 -1.1655 N 0 0 4.0039 -1.9540 -0.8724 C 0 0 3.6093 -1.0474 -1.8194 N 0 0 7.6739 -3.0071 -2.8261 N 0 0 -7.1116 -1.5730 0.7316 P 0 0 -5.6500 -1.5902 1.4135 O 0 0 -4.2479 -0.9173 0.9788 P 0 0 -3.2144 -1.4695 2.0897 O 0 0 -1.6274 -1.2411 2.2819 P 0 0 0.5948 -0.1600 -0.3136 C 0 0 3 0 0 0 2.0135 0.0557 -0.4776 O 0 0 0.0321 -0.3723 -1.7166 C 0 0 3 0 0 0 2.3831 -0.2705 -1.8308 C 0 0 3 0 0 0 1.2018 -1.0164 -2.4322 C 0 0 3 0 0 0 0.3957 -1.3554 0.6138 C 0 0 -0.9901 -1.5691 0.8338 O 0 0 -1.4945 0.3653 2.4172 O 0 0 -1.0316 -2.0102 3.4256 O 0 0 -3.8389 -1.7341 -0.3550 O 0 0 -4.2848 0.5741 0.8220 O 0 0 -6.8555 -2.1342 -0.7630 O 0 0 -8.1675 -2.3217 1.4918 O 0 0 -7.4460 -0.0109 0.4915 O 0 0 1.1429 -0.8656 -3.8363 O 0 0 -0.2414 0.9011 -2.3013 O 0 0 5.8358 0.0091 -5.5406 H 0 0 3.4134 -2.1784 0.0051 H 0 0 7.6194 -3.5455 -1.9722 H 0 0 8.4732 -3.1151 -3.4354 H 0 0 0.1708 0.7390 0.1472 H 0 0 -0.8839 -0.9666 -1.7659 H 0 0 2.5920 0.6692 -2.3561 H 0 0 1.2486 -2.0868 -2.1980 H 0 0 0.8194 -2.2696 0.1860 H 0 0 0.9184 -1.1897 1.5631 H 0 0 -1.8790 0.9330 1.7159 H 0 0 -3.0438 -1.4541 -0.8561 H 0 0 -6.1856 -1.6919 -1.3267 H 0 0 -7.7755 0.5245 1.2443 H 0 0 0.3058 -1.2587 -4.1366 H 0 0 -0.9672 1.3033 -1.7941 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 145 > 5.02996 > -10.33314 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7401 -4.2133 2.4635 N 0 0 -2.3401 -3.3876 1.5735 C 0 0 -0.6233 -3.7760 3.1139 C 0 0 -1.9868 -2.1390 1.2123 N 0 0 -0.1706 -2.4834 2.8082 C 0 0 -0.8848 -1.7499 1.8724 C 0 0 0.8967 -1.7571 3.2775 N 0 0 0.8329 -0.6057 2.6431 C 0 0 -0.2253 -0.5527 1.7761 N 0 0 0.0236 -4.5818 4.0321 N 0 0 5.1407 4.1684 6.5910 P 0 0 3.6442 3.8715 6.0680 O 0 0 2.6543 4.7423 5.1370 P 0 0 3.3825 4.7860 3.6989 O 0 0 2.9400 5.3865 2.2681 P 0 0 0.4050 2.6633 0.9945 C 0 0 3 0 0 0 0.5655 1.3045 0.5530 O 0 0 -0.6360 2.6070 2.1036 C 0 0 3 0 0 0 -0.6137 0.5566 0.9198 C 0 0 3 0 0 0 -1.5753 1.5316 1.5948 C 0 0 3 0 0 0 1.7524 3.2198 1.4297 C 0 0 1.6108 4.5688 1.8456 O 0 0 2.3712 6.8563 2.6317 O 0 0 4.0310 5.3938 1.2360 O 0 0 1.3980 3.7516 4.9108 O 0 0 2.2919 6.0849 5.7022 O 0 0 4.9567 5.4240 7.5929 O 0 0 6.1583 4.3887 5.5098 O 0 0 5.4791 2.9439 7.5889 O 0 0 -2.4481 2.0774 0.6069 O 0 0 -1.2755 3.8445 2.3327 O 0 0 -3.2235 -3.7874 1.0872 H 0 0 1.5234 0.2154 2.7773 H 0 0 -0.3328 -5.5084 4.2231 H 0 0 0.8505 -4.2538 4.5127 H 0 0 0.0304 3.2605 0.1529 H 0 0 -0.1787 2.2750 3.0421 H 0 0 -1.0243 0.1292 -0.0020 H 0 0 -2.1959 1.0987 2.3853 H 0 0 2.4610 3.1676 0.5954 H 0 0 2.1770 2.6264 2.2465 H 0 0 1.6583 6.9372 3.3003 H 0 0 1.5662 2.8433 4.5818 H 0 0 4.3151 5.3509 8.3311 H 0 0 5.7497 2.0821 7.2066 H 0 0 -3.0009 1.3495 0.2746 H 0 0 -1.7228 4.1067 1.5101 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 146 > 5.06139 > -10.30171 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6761 3.0266 2.7600 N 0 0 1.6593 2.8069 1.8557 C 0 0 -0.1269 1.9842 3.1195 C 0 0 1.9806 1.6625 1.2227 N 0 0 0.1261 0.7436 2.5142 C 0 0 1.1623 0.6663 1.5964 C 0 0 -0.4758 -0.4801 2.6632 N 0 0 0.1814 -1.2858 1.8563 C 0 0 1.1655 -0.6361 1.1609 N 0 0 -1.1421 2.1568 4.0413 N 0 0 -3.6583 -0.1443 0.3296 P 0 0 -3.6147 1.1508 -0.6304 O 0 0 -2.3987 2.1343 -1.0266 P 0 0 -1.3885 1.2087 -1.8775 O 0 0 -0.0097 1.5567 -2.6394 P 0 0 1.9939 -1.1782 -2.1465 C 0 0 3 0 0 0 2.1216 -0.3631 -0.9641 O 0 0 2.3826 -2.5766 -1.6861 C 0 0 3 0 0 0 2.1056 -1.2041 0.2095 C 0 0 3 0 0 0 1.8203 -2.6213 -0.2819 C 0 0 3 0 0 0 0.5673 -1.0312 -2.6794 C 0 0 0.4288 0.1966 -3.3919 O 0 0 -0.4916 2.5010 -3.8624 O 0 0 1.0460 2.1844 -1.7776 O 0 0 -3.0544 3.1069 -2.1390 O 0 0 -1.7697 2.8514 0.1317 O 0 0 -3.4259 0.4642 1.8089 O 0 0 -2.7054 -1.2418 -0.0445 O 0 0 -5.2116 -0.5875 0.3514 O 0 0 2.4983 -3.5923 0.4960 O 0 0 1.8959 -3.6166 -2.5093 O 0 0 2.2686 3.6695 1.6085 H 0 0 -0.0235 -2.3415 1.7471 H 0 0 -1.2932 3.0671 4.4539 H 0 0 -1.7373 1.3829 4.3040 H 0 0 2.7018 -0.8030 -2.8937 H 0 0 3.4752 -2.6705 -1.6521 H 0 0 3.0927 -1.1400 0.6847 H 0 0 0.7557 -2.8779 -0.3050 H 0 0 -0.1758 -1.0715 -1.8769 H 0 0 0.3358 -1.8186 -3.4015 H 0 0 -1.1832 2.1673 -4.4724 H 0 0 -3.4861 2.7058 -2.9230 H 0 0 -4.0166 1.1804 2.1252 H 0 0 -5.5684 -1.1016 -0.4038 H 0 0 2.1729 -3.5161 1.4089 H 0 0 0.9372 -3.6985 -2.3729 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 147 > 5.06209 > -10.30101 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.8119 -3.9684 -2.9087 N 0 0 4.6749 -4.0374 -2.1779 C 0 0 5.9530 -2.9486 -3.8034 C 0 0 3.6097 -3.2142 -2.1988 N 0 0 4.8936 -2.0331 -3.9035 C 0 0 3.7852 -2.2267 -3.0900 C 0 0 4.7271 -0.9211 -4.6927 N 0 0 3.5431 -0.4486 -4.3700 C 0 0 2.9322 -1.2020 -3.3999 N 0 0 7.0958 -2.8347 -4.5727 N 0 0 -1.9348 3.0600 3.6995 P 0 0 -1.1550 1.9305 2.8515 O 0 0 -1.2552 1.5139 1.2959 P 0 0 -0.2957 0.2263 1.1484 O 0 0 -0.2005 -1.1512 1.9846 P 0 0 0.4652 -1.9456 -1.1116 C 0 0 3 0 0 0 1.6225 -1.1547 -1.4360 O 0 0 0.2067 -2.7732 -2.3596 C 0 0 3 0 0 0 1.6149 -0.9187 -2.8582 C 0 0 3 0 0 0 0.4980 -1.7716 -3.4615 C 0 0 3 0 0 0 0.7404 -2.7806 0.1310 C 0 0 1.0035 -1.9544 1.2616 O 0 0 0.4710 -0.6846 3.3803 O 0 0 -1.4873 -1.9088 2.1330 O 0 0 -2.7439 0.8976 1.1612 O 0 0 -0.9560 2.6238 0.3307 O 0 0 -1.2283 2.9927 5.1521 O 0 0 -3.4297 2.9392 3.7240 O 0 0 -1.3776 4.4492 3.0886 O 0 0 -0.6431 -0.9427 -3.6802 O 0 0 -1.1083 -3.2832 -2.4239 O 0 0 4.6157 -4.8678 -1.4827 H 0 0 3.0785 0.4277 -4.8016 H 0 0 7.8367 -3.5146 -4.4703 H 0 0 7.1985 -2.0784 -5.2357 H 0 0 -0.3691 -1.2606 -0.9225 H 0 0 0.9131 -3.6082 -2.4291 H 0 0 1.4324 0.1532 -3.0011 H 0 0 0.7463 -2.2500 -4.4140 H 0 0 1.6319 -3.3992 -0.0137 H 0 0 -0.0977 -3.4458 0.3606 H 0 0 -0.0894 -0.2339 4.0472 H 0 0 -3.0091 0.1646 1.7565 H 0 0 -1.4869 2.2781 5.7721 H 0 0 -1.7285 4.7619 2.2277 H 0 0 -0.4052 -0.2979 -4.3683 H 0 0 -1.2348 -3.8711 -1.6602 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 148 > 5.08962 > -10.27348 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3441 0.5442 4.7532 N 0 0 -0.3330 1.1690 4.1051 C 0 0 -1.6326 -0.7484 4.4250 C 0 0 0.4698 0.6885 3.1365 N 0 0 -0.8507 -1.3439 3.4232 C 0 0 0.1490 -0.5809 2.8404 C 0 0 -0.8756 -2.6015 2.8740 N 0 0 0.0864 -2.6033 1.9747 C 0 0 0.7253 -1.3963 1.8971 N 0 0 -2.6544 -1.4292 5.0597 N 0 0 -1.1764 3.0459 0.4998 P 0 0 -1.1023 3.5068 -1.0439 O 0 0 -2.1778 3.4413 -2.2450 P 0 0 -2.5714 1.8800 -2.3577 O 0 0 -1.7063 0.6070 -2.8466 P 0 0 1.7565 -0.0822 -1.1444 C 0 0 3 0 0 0 1.3657 0.1077 0.2339 O 0 0 2.8116 -1.1788 -1.1204 C 0 0 3 0 0 0 1.8194 -1.0083 1.0265 C 0 0 3 0 0 0 2.3416 -2.0439 0.0337 C 0 0 3 0 0 0 0.5112 -0.4625 -1.9410 C 0 0 -0.3841 0.6432 -1.9196 O 0 0 -2.5538 -0.6485 -2.2799 O 0 0 -1.4424 0.5671 -4.3238 O 0 0 -3.5054 4.1185 -1.6191 O 0 0 -1.7145 4.0593 -3.5319 O 0 0 0.3359 3.2592 1.0304 O 0 0 -1.7175 1.6646 0.7284 O 0 0 -1.9975 4.2173 1.2498 O 0 0 3.3852 -2.8323 0.5690 O 0 0 4.0863 -0.6015 -0.8407 O 0 0 -0.1472 2.1943 4.4059 H 0 0 0.3481 -3.4549 1.3629 H 0 0 -3.1972 -0.9633 5.7739 H 0 0 -2.8682 -2.3859 4.8124 H 0 0 2.1550 0.8754 -1.4976 H 0 0 2.9044 -1.7285 -2.0612 H 0 0 2.6231 -0.6582 1.6867 H 0 0 1.5511 -2.7093 -0.3289 H 0 0 -0.0059 -1.3194 -1.4988 H 0 0 0.7717 -0.6921 -2.9790 H 0 0 -2.7748 -0.6764 -1.3246 H 0 0 -3.8862 3.7449 -0.7964 H 0 0 0.7532 4.1410 0.9291 H 0 0 -2.9768 4.2210 1.1988 H 0 0 3.0344 -3.2900 1.3518 H 0 0 4.0068 -0.0399 -0.0515 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 149 > 5.12553 > -10.23757 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1736 -3.7942 1.3649 N 0 0 1.1341 -3.3611 0.6132 C 0 0 2.9418 -2.8717 2.0133 C 0 0 0.7208 -2.0978 0.3949 N 0 0 2.5937 -1.5219 1.8509 C 0 0 1.5026 -1.2235 1.0477 C 0 0 3.1467 -0.3727 2.3591 N 0 0 2.4076 0.6037 1.8785 C 0 0 1.4018 0.1433 1.0718 N 0 0 4.0130 -3.2639 2.7940 N 0 0 5.6543 1.6975 4.5283 P 0 0 5.7908 3.2765 4.2272 O 0 0 4.9104 4.2759 3.3157 P 0 0 4.8303 3.5548 1.8761 O 0 0 4.0212 3.9082 0.5264 P 0 0 0.4555 3.2529 0.0823 C 0 0 3 0 0 0 1.0706 2.0120 -0.3080 O 0 0 -0.1681 2.9864 1.4435 C 0 0 3 0 0 0 0.4012 0.9351 0.3802 C 0 0 3 0 0 0 -0.6763 1.5714 1.2590 C 0 0 3 0 0 0 1.4803 4.3793 0.0510 C 0 0 2.4986 4.1404 1.0136 O 0 0 4.5361 5.3945 0.1508 O 0 0 4.1940 2.8964 -0.5699 O 0 0 3.4162 4.1163 3.9127 O 0 0 5.4147 5.6892 3.2808 O 0 0 6.0267 0.9990 3.1186 O 0 0 4.3320 1.2712 5.0965 O 0 0 6.9254 1.3462 5.4613 O 0 0 -0.8692 0.8974 2.4866 O 0 0 -1.2195 3.8975 1.7035 O 0 0 0.5576 -4.1372 0.1214 H 0 0 2.5567 1.6523 2.0865 H 0 0 4.2310 -4.2466 2.8866 H 0 0 4.5800 -2.5778 3.2736 H 0 0 -0.3233 3.4806 -0.6576 H 0 0 0.5521 3.0443 2.2665 H 0 0 -0.0582 0.2961 -0.3820 H 0 0 -1.6362 1.5801 0.7273 H 0 0 1.0078 5.3359 0.2939 H 0 0 1.9261 4.4598 -0.9463 H 0 0 4.4713 6.1029 0.8262 H 0 0 3.0232 3.2198 3.9745 H 0 0 6.8824 1.2186 2.6926 H 0 0 6.8845 1.5588 6.4179 H 0 0 -1.5097 1.4117 3.0067 H 0 0 -1.6484 3.6210 2.5311 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 150 > 5.12936 > -10.23374 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.5966 -2.9827 -0.9967 N 0 0 -1.0080 -2.4031 0.0749 C 0 0 -2.3935 -2.2186 -1.7971 C 0 0 -1.0857 -1.1246 0.4893 N 0 0 -2.5495 -0.8689 -1.4443 C 0 0 -1.8801 -0.4076 -0.3191 C 0 0 -3.2754 0.1422 -2.0245 N 0 0 -3.0544 1.1963 -1.2697 C 0 0 -2.2122 0.9172 -0.2236 N 0 0 -3.0171 -2.7643 -2.9034 N 0 0 3.4844 0.2012 -3.9178 P 0 0 3.6339 -0.0027 -2.3247 O 0 0 2.6243 -0.6370 -1.2372 P 0 0 3.3654 -0.4131 0.1785 O 0 0 2.9350 -0.7645 1.6943 P 0 0 0.1173 1.9468 2.1138 C 0 0 3 0 0 0 -0.3322 1.9179 0.7502 O 0 0 -0.9521 1.2057 2.8974 C 0 0 3 0 0 0 -1.7727 1.8893 0.7560 C 0 0 3 0 0 0 -2.2167 1.6799 2.2068 C 0 0 3 0 0 0 1.5225 1.3694 2.2125 C 0 0 1.5162 -0.0227 1.9192 O 0 0 2.5350 -2.3294 1.6172 O 0 0 3.9846 -0.4542 2.7226 O 0 0 1.3988 0.4144 -1.2043 O 0 0 2.2203 -2.0551 -1.5177 O 0 0 2.3322 1.3268 -4.0589 O 0 0 3.2158 -1.0547 -4.6944 O 0 0 4.8253 0.9865 -4.3591 O 0 0 -3.2788 0.7555 2.3420 O 0 0 -0.9248 1.5787 4.2629 O 0 0 -0.3930 -3.0591 0.6807 H 0 0 -3.4719 2.1808 -1.4323 H 0 0 -2.8795 -3.7412 -3.1236 H 0 0 -3.6079 -2.1961 -3.4952 H 0 0 0.1614 2.9998 2.4225 H 0 0 -0.8528 0.1177 2.8369 H 0 0 -2.1107 2.8741 0.4115 H 0 0 -2.5519 2.6330 2.6345 H 0 0 1.9184 1.5048 3.2240 H 0 0 2.1852 1.8717 1.4996 H 0 0 1.8825 -2.6190 0.9454 H 0 0 1.5882 1.3609 -1.0309 H 0 0 2.4443 2.1805 -3.5892 H 0 0 5.6563 0.4779 -4.4711 H 0 0 -3.4306 0.6196 3.2925 H 0 0 -1.6856 1.1559 4.6961 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 151 > 5.14091 > -10.22219 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.7832 -4.7436 1.4974 N 0 0 -2.1747 -3.7287 0.6915 C 0 0 -1.1613 -4.4426 2.6738 C 0 0 -2.0356 -2.4029 0.8803 N 0 0 -0.9692 -3.0834 2.9671 C 0 0 -1.4157 -2.1498 2.0441 C 0 0 -0.4013 -2.4564 4.0479 N 0 0 -0.5033 -1.1692 3.7908 C 0 0 -1.0849 -0.9269 2.5752 N 0 0 -0.7452 -5.4444 3.5303 N 0 0 0.6076 -1.4590 -3.9223 P 0 0 1.2299 -0.2181 -4.7470 O 0 0 1.0702 1.3724 -4.5171 P 0 0 1.7345 1.6322 -3.0715 O 0 0 1.7508 2.9282 -2.1123 P 0 0 -0.1947 1.4432 0.2696 C 0 0 3 0 0 0 -1.0075 0.3034 0.5837 O 0 0 -0.5038 2.4701 1.3438 C 0 0 3 0 0 0 -1.3828 0.3631 1.9753 C 0 0 3 0 0 0 -0.6650 1.5807 2.5597 C 0 0 3 0 0 0 -0.5063 1.9048 -1.1448 C 0 0 0.2461 3.0451 -1.5277 O 0 0 2.6325 2.4450 -0.8463 O 0 0 2.2552 4.1860 -2.7587 O 0 0 2.1368 2.0156 -5.5468 O 0 0 -0.3316 1.8867 -4.6693 O 0 0 -0.9823 -1.3451 -4.1929 O 0 0 0.9807 -1.5045 -2.4689 O 0 0 1.0354 -2.7704 -4.7623 O 0 0 -1.4504 2.2280 3.5456 O 0 0 0.5370 3.4145 1.5064 O 0 0 -2.6656 -4.0248 -0.2292 H 0 0 -0.1704 -0.3832 4.4540 H 0 0 -0.9027 -6.4116 3.2819 H 0 0 -0.2877 -5.2208 4.4037 H 0 0 0.8532 1.1291 0.3306 H 0 0 -1.4319 3.0162 1.1374 H 0 0 -2.4727 0.4772 2.0293 H 0 0 0.3140 1.3468 2.9932 H 0 0 -1.5676 2.1667 -1.2264 H 0 0 -0.3555 1.0844 -1.8531 H 0 0 3.6106 2.4656 -0.9163 H 0 0 3.0722 1.7237 -5.5039 H 0 0 -1.3048 -1.3211 -5.1189 H 0 0 1.9417 -3.1290 -4.6516 H 0 0 -1.6256 1.5838 4.2522 H 0 0 1.3637 2.9321 1.6768 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 152 > 5.1423 > -10.2208 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7321 -0.8289 -3.0721 N 0 0 -2.5605 -0.4788 -2.4912 C 0 0 -4.8841 -0.6985 -2.3530 C 0 0 -2.3459 0.0032 -1.2525 N 0 0 -4.7681 -0.2052 -1.0439 C 0 0 -3.5001 0.1162 -0.5779 C 0 0 -5.7151 0.0363 -0.0784 N 0 0 -5.0398 0.4944 0.9532 C 0 0 -3.6935 0.5676 0.6994 N 0 0 -6.1058 -1.0406 -2.9026 N 0 0 6.1137 -1.1304 -1.5365 P 0 0 4.7239 -1.4022 -0.7648 O 0 0 3.1934 -1.0442 -1.1306 P 0 0 3.1498 0.5657 -1.2269 O 0 0 3.1931 1.7109 -0.0897 P 0 0 -0.4259 1.4208 1.4144 C 0 0 3 0 0 0 -1.7253 1.8450 0.9750 O 0 0 -0.5919 -0.0579 1.7278 C 0 0 3 0 0 0 -2.7072 1.0368 1.6566 C 0 0 3 0 0 0 -1.9609 -0.0845 2.3821 C 0 0 3 0 0 0 0.6152 1.7199 0.3464 C 0 0 1.9094 1.4255 0.8504 O 0 0 4.4374 1.2757 0.8481 O 0 0 3.2891 3.1117 -0.6219 O 0 0 3.0452 -1.5178 -2.6694 O 0 0 2.1763 -1.6419 -0.2024 O 0 0 6.2394 0.4806 -1.5748 O 0 0 6.2287 -1.7852 -2.8823 O 0 0 7.2598 -1.5659 -0.4846 O 0 0 -1.8459 0.2580 3.7627 O 0 0 0.4363 -0.5536 2.5580 O 0 0 -1.6769 -0.6038 -3.1076 H 0 0 -5.4676 0.7872 1.9026 H 0 0 -6.1472 -1.3920 -3.8496 H 0 0 -6.9587 -0.9397 -2.3689 H 0 0 -0.1661 1.9746 2.3264 H 0 0 -0.6118 -0.6434 0.8015 H 0 0 -3.2307 1.6976 2.3581 H 0 0 -2.4382 -1.0677 2.3247 H 0 0 0.5692 2.7776 0.0643 H 0 0 0.4301 1.1340 -0.5608 H 0 0 4.4401 0.3775 1.2423 H 0 0 3.6756 -1.1697 -3.3355 H 0 0 6.1991 0.9788 -0.7310 H 0 0 7.4808 -2.5169 -0.3908 H 0 0 -2.7437 0.2625 4.1364 H 0 0 0.2014 -1.4655 2.8004 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 153 > 5.18158 > -10.18152 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4999 1.2056 4.0473 N 0 0 -0.3953 1.1992 2.6978 C 0 0 0.1911 0.2713 4.7610 C 0 0 0.3183 0.3712 1.9109 N 0 0 0.9722 -0.6403 4.0332 C 0 0 0.9851 -0.5296 2.6488 C 0 0 1.7725 -1.6780 4.4447 N 0 0 2.2650 -2.1873 3.3370 C 0 0 1.8205 -1.5257 2.2199 N 0 0 0.1184 0.2372 6.1413 N 0 0 -3.1838 1.8217 -0.4086 P 0 0 -3.4896 1.6979 -1.9880 O 0 0 -2.6068 1.1060 -3.2034 P 0 0 -1.2378 1.9575 -3.1234 O 0 0 0.2262 1.7236 -3.7592 P 0 0 1.7214 -0.8073 -1.1522 C 0 0 3 0 0 0 2.3957 -0.6576 0.1060 O 0 0 0.5724 -1.7641 -0.8749 C 0 0 3 0 0 0 2.2043 -1.8696 0.8643 C 0 0 3 0 0 0 1.2207 -2.7437 0.0824 C 0 0 3 0 0 0 1.2816 0.5498 -1.6791 C 0 0 0.8069 0.4128 -3.0110 O 0 0 -0.0866 1.1922 -5.2545 O 0 0 1.1227 2.9274 -3.7113 O 0 0 -2.1761 -0.3600 -2.6780 O 0 0 -3.2772 1.1214 -4.5456 O 0 0 -1.9776 2.8954 -0.3287 O 0 0 -2.8987 0.5216 0.2851 O 0 0 -4.4435 2.6355 0.1918 O 0 0 0.2677 -3.3948 0.9005 O 0 0 0.1056 -2.4043 -2.0476 O 0 0 -0.9631 1.9664 2.1835 H 0 0 2.9418 -3.0291 3.2804 H 0 0 -0.4549 0.9128 6.6280 H 0 0 0.6337 -0.4545 6.6689 H 0 0 2.4243 -1.2556 -1.8671 H 0 0 -0.2782 -1.2638 -0.3987 H 0 0 3.1806 -2.3657 0.9241 H 0 0 1.7686 -3.5180 -0.4687 H 0 0 2.1272 1.2464 -1.6708 H 0 0 0.4973 0.9835 -1.0488 H 0 0 -0.6639 0.4072 -5.3665 H 0 0 -2.8289 -1.0907 -2.7204 H 0 0 -2.0966 3.7733 -0.7494 H 0 0 -5.2795 2.1533 0.3666 H 0 0 -0.3641 -3.8429 0.3126 H 0 0 0.8605 -2.8382 -2.4799 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 154 > 5.18869 > -10.17441 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2539 -3.4255 -0.3151 N 0 0 1.2604 -2.1406 -0.7411 C 0 0 1.1850 -3.6697 1.0249 C 0 0 1.2058 -1.0111 -0.0102 N 0 0 1.1283 -2.5553 1.8766 C 0 0 1.1415 -1.2925 1.3000 C 0 0 1.0580 -2.4628 3.2454 N 0 0 1.0303 -1.1723 3.4979 C 0 0 1.0761 -0.4190 2.3521 N 0 0 1.1718 -4.9640 1.5094 N 0 0 0.6874 6.7491 1.3734 P 0 0 0.1978 5.9713 0.0493 O 0 0 -0.9169 6.3358 -1.0577 P 0 0 -0.9806 5.0403 -2.0192 O 0 0 0.1903 4.2728 -2.8249 P 0 0 0.8326 2.4617 0.5023 C 0 0 3 0 0 0 0.1582 1.4707 1.2926 O 0 0 2.3138 2.1444 0.6253 C 0 0 3 0 0 0 1.0618 1.0312 2.3268 C 0 0 3 0 0 0 2.4053 1.7197 2.0766 C 0 0 3 0 0 0 0.2986 2.4474 -0.9218 C 0 0 0.9818 3.4120 -1.7086 O 0 0 -0.6046 3.1707 -3.7022 O 0 0 1.0678 5.1813 -3.6379 O 0 0 -2.3095 6.2630 -0.2403 O 0 0 -0.6821 7.6331 -1.7751 O 0 0 -0.5555 6.5910 2.3953 O 0 0 1.1262 8.1670 1.1508 O 0 0 1.8191 5.7936 2.0179 O 0 0 3.5198 0.8846 2.3219 O 0 0 3.1081 3.2865 0.3635 O 0 0 1.3173 -2.0043 -1.8155 H 0 0 0.9788 -0.7278 4.4826 H 0 0 1.2088 -5.7404 0.8631 H 0 0 1.1201 -5.1427 2.5031 H 0 0 0.6251 3.4442 0.9435 H 0 0 2.6268 1.3400 -0.0490 H 0 0 0.6424 1.3658 3.2832 H 0 0 2.4998 2.5999 2.7251 H 0 0 -0.7794 2.6446 -0.9109 H 0 0 0.4346 1.4629 -1.3815 H 0 0 -1.2276 2.5586 -3.2562 H 0 0 -2.5261 5.4430 0.2523 H 0 0 -0.8880 5.6912 2.5997 H 0 0 2.7193 5.7961 1.6283 H 0 0 4.3178 1.3763 2.0637 H 0 0 4.0327 3.0482 0.5467 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 155 > 5.19304 > -10.17006 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.6097 -3.6451 1.2711 N 0 0 3.4342 -3.0831 1.6379 C 0 0 5.1295 -3.3346 0.0490 C 0 0 2.6607 -2.2227 0.9487 N 0 0 4.3968 -2.4427 -0.7504 C 0 0 3.2038 -1.9425 -0.2456 C 0 0 4.6420 -1.9382 -2.0042 N 0 0 3.6228 -1.1470 -2.2580 C 0 0 2.7213 -1.1151 -1.2239 N 0 0 6.3276 -3.8818 -0.3711 N 0 0 -4.1384 4.2036 -1.2770 P 0 0 -3.5889 2.9400 -0.4376 O 0 0 -4.3287 1.9459 0.5966 P 0 0 -3.1199 1.0289 1.1459 O 0 0 -3.0789 -0.1425 2.2544 P 0 0 -0.2636 -0.3375 0.2888 C 0 0 3 0 0 0 0.4245 -1.1154 -0.7036 O 0 0 0.7726 0.6302 0.8377 C 0 0 3 0 0 0 1.5080 -0.3198 -1.2254 C 0 0 3 0 0 0 1.5467 0.9783 -0.4165 C 0 0 3 0 0 0 -0.8804 -1.2571 1.3332 C 0 0 -1.5086 -0.5161 2.3685 O 0 0 -3.3588 0.6468 3.6383 O 0 0 -3.9975 -1.3017 2.0009 O 0 0 -4.6777 2.8995 1.8543 O 0 0 -5.4923 1.1840 0.0347 O 0 0 -5.1898 3.5494 -2.3152 O 0 0 -4.6948 5.3137 -0.4339 O 0 0 -2.8957 4.6338 -2.2152 O 0 0 2.8569 1.4269 -0.1294 O 0 0 0.1796 1.7867 1.3987 O 0 0 3.0675 -3.3648 2.6191 H 0 0 3.4851 -0.5738 -3.1649 H 0 0 6.8253 -4.5202 0.2343 H 0 0 6.7108 -3.6501 -1.2776 H 0 0 -1.0630 0.2201 -0.2147 H 0 0 1.4262 0.1735 1.5889 H 0 0 1.2691 -0.1005 -2.2730 H 0 0 1.0364 1.7764 -0.9703 H 0 0 -0.1106 -1.8882 1.7899 H 0 0 -1.5955 -1.9431 0.8653 H 0 0 -4.2794 0.9049 3.8572 H 0 0 -5.4434 3.5091 1.7881 H 0 0 -4.8900 2.8177 -2.8956 H 0 0 -2.9604 5.4613 -2.7378 H 0 0 2.7791 2.1953 0.4615 H 0 0 -0.3806 1.4974 2.1389 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 156 > 5.1936 > -10.1695 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3590 -3.3876 4.8079 N 0 0 1.1620 -2.7588 4.7344 C 0 0 3.2527 -3.2146 3.7916 C 0 0 0.6935 -1.9493 3.7650 N 0 0 2.8603 -2.3864 2.7284 C 0 0 1.6010 -1.8083 2.7861 C 0 0 3.5111 -2.0102 1.5787 N 0 0 2.6681 -1.2173 0.9515 C 0 0 1.4941 -1.0645 1.6395 N 0 0 4.4886 -3.8329 3.8212 N 0 0 0.4777 5.1600 -3.9749 P 0 0 -0.5765 4.4315 -4.9577 O 0 0 -1.1211 2.9119 -4.9958 P 0 0 0.2106 2.0032 -4.9624 O 0 0 0.4721 0.4585 -4.5783 P 0 0 0.2367 0.9978 -0.7134 C 0 0 3 0 0 0 0.1854 -0.3368 -0.1741 O 0 0 0.9602 1.8353 0.3271 C 0 0 3 0 0 0 0.3464 -0.2595 1.2576 C 0 0 3 0 0 0 0.4379 1.2246 1.6093 C 0 0 3 0 0 0 0.9364 0.9856 -2.0632 C 0 0 0.0885 0.3429 -3.0112 O 0 0 -0.7302 -0.3297 -5.3186 O 0 0 1.8437 -0.0438 -4.9268 O 0 0 -1.7754 2.7081 -3.5315 O 0 0 -2.0534 2.6147 -6.1340 O 0 0 0.4075 6.7101 -4.4264 O 0 0 1.8553 4.5640 -3.9914 O 0 0 -0.2354 5.1544 -2.5254 O 0 0 1.2724 1.4899 2.7186 O 0 0 0.6104 3.2014 0.2081 O 0 0 0.4915 -2.9312 5.5693 H 0 0 2.8599 -0.7319 0.0049 H 0 0 4.7352 -4.4212 4.6054 H 0 0 5.1479 -3.7019 3.0659 H 0 0 -0.8002 1.3347 -0.8423 H 0 0 2.0501 1.7452 0.2548 H 0 0 -0.5381 -0.7159 1.7156 H 0 0 -0.5605 1.6188 1.8367 H 0 0 1.8765 0.4269 -2.0185 H 0 0 1.1386 2.0068 -2.4015 H 0 0 -1.6558 -0.0593 -5.1391 H 0 0 -1.2339 2.9057 -2.7382 H 0 0 -0.4637 7.1604 -4.4400 H 0 0 0.2787 5.4473 -1.7430 H 0 0 1.3304 2.4552 2.8188 H 0 0 1.0222 3.6745 0.9510 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 157 > 5.2161 > -10.147 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.0804 -1.7052 -1.5059 N 0 0 -5.9735 -1.4515 -0.1802 C 0 0 -5.0481 -1.3547 -2.3264 C 0 0 -4.9544 -0.8771 0.4874 N 0 0 -3.9334 -0.7479 -1.7275 C 0 0 -3.9632 -0.5471 -0.3554 C 0 0 -2.7515 -0.2881 -2.2563 N 0 0 -2.0758 0.1811 -1.2288 C 0 0 -2.7690 0.0535 -0.0550 N 0 0 -5.1125 -1.5932 -3.6863 N 0 0 4.8369 -1.0994 -3.0850 P 0 0 4.5005 0.1287 -2.0954 O 0 0 4.2171 0.1918 -0.5082 P 0 0 3.8573 1.7388 -0.2265 O 0 0 3.4564 2.5351 1.1187 P 0 0 -0.2199 1.3086 1.7767 C 0 0 3 0 0 0 -1.4839 1.6114 1.1638 O 0 0 -0.1083 -0.2079 1.7355 C 0 0 3 0 0 0 -2.3370 0.4522 1.2744 C 0 0 3 0 0 0 -1.5402 -0.6293 2.0007 C 0 0 3 0 0 0 0.8942 2.0375 1.0407 C 0 0 2.1350 1.7965 1.6849 O 0 0 4.6036 2.0984 2.1721 O 0 0 3.3260 4.0210 0.9432 O 0 0 2.8022 -0.5715 -0.3463 O 0 0 5.3229 -0.3608 0.3435 O 0 0 6.1111 -1.8189 -2.3972 O 0 0 5.0570 -0.7086 -4.5176 O 0 0 3.6420 -2.1634 -2.8619 O 0 0 -1.8199 -0.5489 3.3973 O 0 0 0.8076 -0.7088 2.6853 O 0 0 -6.8233 -1.7517 0.4233 H 0 0 -1.0885 0.6188 -1.2821 H 0 0 -5.9355 -2.0295 -4.0793 H 0 0 -4.3455 -1.3335 -4.2919 H 0 0 -0.2443 1.6574 2.8176 H 0 0 0.1964 -0.5427 0.7374 H 0 0 -3.2297 0.7613 1.8297 H 0 0 -1.7493 -1.6539 1.6780 H 0 0 0.6907 3.1141 1.0341 H 0 0 0.9521 1.7160 -0.0048 H 0 0 4.7561 1.1440 2.3392 H 0 0 2.0427 -0.2808 -0.8946 H 0 0 6.0415 -2.1153 -1.4647 H 0 0 2.7845 -2.0149 -3.3142 H 0 0 -2.7555 -0.7842 3.5192 H 0 0 0.7338 -1.6783 2.6788 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 158 > 5.24408 > -10.11902 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2781 -3.6736 4.6762 N 0 0 0.9963 -2.9937 3.7515 C 0 0 -1.0820 -3.6918 4.5663 C 0 0 0.5539 -2.2969 2.6876 N 0 0 -1.6452 -2.9948 3.4857 C 0 0 -0.7860 -2.3390 2.6169 C 0 0 -2.9484 -2.8254 3.0897 N 0 0 -2.8839 -2.0857 2.0019 C 0 0 -1.5979 -1.7456 1.6816 N 0 0 -1.8571 -4.3733 5.4860 N 0 0 1.5074 -0.9486 -3.9658 P 0 0 2.3219 0.3853 -4.3606 O 0 0 1.9015 1.9421 -4.3714 P 0 0 1.3588 2.2378 -2.8828 O 0 0 1.1596 3.6150 -2.0652 P 0 0 -0.7007 1.3328 0.3371 C 0 0 3 0 0 0 -0.3686 0.1486 1.0766 O 0 0 -1.4625 0.8672 -0.8960 C 0 0 3 0 0 0 -1.1309 -0.9586 0.5553 C 0 0 3 0 0 0 -2.1858 -0.3519 -0.3657 C 0 0 3 0 0 0 0.5724 2.1026 0.0146 C 0 0 0.2548 3.2324 -0.7823 O 0 0 2.6235 3.9090 -1.4434 O 0 0 0.6054 4.7453 -2.8848 O 0 0 3.3236 2.7088 -4.4221 O 0 0 0.9504 2.3261 -5.4675 O 0 0 0.1870 -0.8915 -4.8967 O 0 0 1.2232 -1.1067 -2.5008 O 0 0 2.3630 -2.1576 -4.6110 O 0 0 -2.5252 -1.2288 -1.4248 O 0 0 -2.3602 1.8511 -1.3774 O 0 0 2.0722 -3.0140 3.8879 H 0 0 -3.7412 -1.7778 1.4206 H 0 0 -1.4106 -4.8690 6.2456 H 0 0 -2.8651 -4.3827 5.4075 H 0 0 -1.3457 1.9593 0.9665 H 0 0 -0.7923 0.5943 -1.7181 H 0 0 -0.4480 -1.6074 -0.0086 H 0 0 -3.1046 -0.0517 0.1498 H 0 0 1.2972 1.4512 -0.4866 H 0 0 1.0511 2.4475 0.9373 H 0 0 3.0564 3.2200 -0.8960 H 0 0 3.9922 2.5097 -3.7324 H 0 0 0.2952 -0.8090 -5.8680 H 0 0 3.1622 -2.4775 -4.1406 H 0 0 -2.8881 -2.0394 -1.0295 H 0 0 -2.9455 2.1143 -0.6470 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 159 > 5.28899 > -10.07411 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4389 3.1771 -1.2570 N 0 0 -1.1237 1.8743 -1.0752 C 0 0 -0.5982 4.1286 -0.7586 C 0 0 -0.0585 1.3482 -0.4437 N 0 0 0.5495 3.6810 -0.0853 C 0 0 0.7453 2.3116 0.0294 C 0 0 1.5753 4.3686 0.5156 N 0 0 2.3794 3.4396 0.9847 C 0 0 1.9208 2.1740 0.7183 N 0 0 -0.8766 5.4729 -0.9188 N 0 0 -3.4629 -0.5299 1.9876 P 0 0 -2.7210 -1.7225 1.2003 O 0 0 -3.2762 -2.9008 0.2525 P 0 0 -1.9775 -3.8169 -0.0340 O 0 0 -0.6046 -3.5328 -0.8349 P 0 0 1.7474 -1.2147 1.0225 C 0 0 3 0 0 0 1.6364 0.0527 1.6898 O 0 0 2.3834 -0.9239 -0.3293 C 0 0 3 0 0 0 2.6021 0.9571 1.1210 C 0 0 3 0 0 0 3.3416 0.1938 0.0227 C 0 0 3 0 0 0 0.3724 -1.8566 0.9308 C 0 0 0.4625 -3.1276 0.3111 O 0 0 -0.1176 -5.0185 -1.2516 O 0 0 -0.7105 -2.5730 -1.9838 O 0 0 -4.1500 -3.8148 1.2595 O 0 0 -4.0044 -2.4456 -0.9777 O 0 0 -2.2661 0.4190 2.5149 O 0 0 -4.3975 -0.9922 3.0683 O 0 0 -4.1740 0.3545 0.8384 O 0 0 3.6708 0.9946 -1.0951 O 0 0 3.0821 -2.0447 -0.8399 O 0 0 -1.8233 1.1596 -1.4946 H 0 0 3.3010 3.6215 1.5209 H 0 0 -1.7136 5.7550 -1.4104 H 0 0 -0.2522 6.1763 -0.5484 H 0 0 2.4064 -1.8622 1.6158 H 0 0 1.6592 -0.5987 -1.0834 H 0 0 3.2997 1.2312 1.9213 H 0 0 4.2758 -0.2202 0.4226 H 0 0 -0.3142 -1.2066 0.3805 H 0 0 -0.0487 -1.9874 1.9333 H 0 0 -0.5357 -5.4525 -2.0254 H 0 0 -5.0514 -3.5177 1.5073 H 0 0 -1.6165 0.7677 1.8679 H 0 0 -3.6299 0.7036 0.1015 H 0 0 4.0499 0.4088 -1.7724 H 0 0 2.4359 -2.7617 -0.9581 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 160 > 5.32032 > -10.04278 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.7689 4.7870 2.3003 N 0 0 1.9138 4.0773 2.4366 C 0 0 -0.2035 4.3082 1.4717 C 0 0 2.2583 2.9134 1.8525 N 0 0 0.0581 3.0978 0.8112 C 0 0 1.2761 2.4774 1.0484 C 0 0 -0.6936 2.3626 -0.0722 N 0 0 0.0497 1.3175 -0.3662 C 0 0 1.2521 1.3374 0.2885 N 0 0 -1.3905 4.9954 1.3002 N 0 0 -3.1572 -0.6609 1.2167 P 0 0 -2.7760 -1.8049 2.2859 O 0 0 -1.3781 -2.4608 2.7466 P 0 0 -0.7221 -3.0473 1.3922 O 0 0 0.5545 -4.0156 1.1844 P 0 0 2.0544 -1.7692 -0.7760 C 0 0 3 0 0 0 1.7192 -0.9556 0.3652 O 0 0 2.3895 -0.7819 -1.8848 C 0 0 3 0 0 0 2.3104 0.3480 0.2012 C 0 0 3 0 0 0 3.0894 0.3157 -1.1115 C 0 0 3 0 0 0 0.8811 -2.6802 -1.1146 C 0 0 0.9325 -3.9016 -0.3827 O 0 0 1.7580 -3.2492 1.9446 O 0 0 0.3501 -5.4271 1.6553 O 0 0 -0.4396 -1.1923 3.0985 O 0 0 -1.5037 -3.4642 3.8563 O 0 0 -4.7719 -0.6135 1.2940 O 0 0 -2.6090 -0.8674 -0.1637 O 0 0 -2.7189 0.7132 1.9442 O 0 0 3.0887 1.5515 -1.7972 O 0 0 3.2290 -1.3556 -2.8705 O 0 0 2.6517 4.5049 3.1069 H 0 0 -0.2361 0.5227 -1.0402 H 0 0 -2.1099 4.6369 0.6869 H 0 0 -1.5421 5.8631 1.7960 H 0 0 2.9308 -2.3728 -0.5080 H 0 0 1.4959 -0.3993 -2.3893 H 0 0 2.9883 0.5118 1.0459 H 0 0 4.1338 0.0399 -0.9191 H 0 0 0.9189 -2.9655 -2.1708 H 0 0 -0.0806 -2.1915 -0.9323 H 0 0 1.8381 -3.3422 2.9177 H 0 0 -0.2700 -0.5203 2.4049 H 0 0 -5.2596 -0.0508 0.6555 H 0 0 -1.7736 0.9724 1.9492 H 0 0 3.5182 1.4078 -2.6577 H 0 0 4.0259 -1.6984 -2.4313 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 161 > 5.33194 > -10.03116 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5003 -4.3364 2.8768 N 0 0 2.9923 -4.2005 1.6291 C 0 0 3.3327 -3.3157 3.7669 C 0 0 2.3132 -3.1626 1.1045 N 0 0 2.6360 -2.1828 3.3174 C 0 0 2.1719 -2.1823 2.0103 C 0 0 2.3007 -1.0093 3.9480 N 0 0 1.6444 -0.3109 3.0459 C 0 0 1.5420 -0.9751 1.8527 N 0 0 3.8316 -3.4088 5.0527 N 0 0 4.3776 2.1221 1.0612 P 0 0 3.3795 2.6783 2.2022 O 0 0 3.2542 4.1358 2.8865 P 0 0 2.7337 5.0874 1.6989 O 0 0 1.3856 5.2681 0.8378 P 0 0 -0.0495 1.6205 0.4167 C 0 0 3 0 0 0 1.1891 0.8890 0.4675 O 0 0 -1.0876 0.7224 1.0692 C 0 0 3 0 0 0 0.8926 -0.5113 0.6387 C 0 0 3 0 0 0 -0.6281 -0.6444 0.6106 C 0 0 3 0 0 0 0.1151 2.9566 1.1252 C 0 0 0.9552 3.7921 0.3383 O 0 0 0.2826 5.7091 1.9359 O 0 0 1.5423 6.2564 -0.2838 O 0 0 1.9784 3.9983 3.8684 O 0 0 4.5031 4.6226 3.5622 O 0 0 4.0327 3.0228 -0.2363 O 0 0 4.3017 0.6435 0.8156 O 0 0 5.8444 2.6430 1.4948 O 0 0 -1.1152 -1.6879 1.4299 O 0 0 -2.3872 1.0295 0.6002 O 0 0 3.1549 -5.0420 0.9642 H 0 0 1.2285 0.6738 3.2058 H 0 0 4.3262 -4.2430 5.3381 H 0 0 3.7069 -2.6507 5.7100 H 0 0 -0.2817 1.7931 -0.6422 H 0 0 -1.0840 0.8012 2.1623 H 0 0 1.3457 -1.0500 -0.2008 H 0 0 -0.9697 -0.8335 -0.4149 H 0 0 0.5691 2.8200 2.1081 H 0 0 -0.8562 3.4485 1.2366 H 0 0 0.1639 5.1645 2.7429 H 0 0 2.0954 3.5617 4.7388 H 0 0 4.0838 3.9995 -0.1625 H 0 0 6.3350 2.1533 2.1887 H 0 0 -2.0863 -1.6478 1.4107 H 0 0 -2.9961 0.3687 0.9716 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 162 > 5.3689 > -9.9942 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1126 3.2270 -1.6149 N 0 0 1.1166 2.8341 -0.7863 C 0 0 3.1832 2.3990 -1.7912 C 0 0 1.0142 1.6962 -0.0736 N 0 0 3.1732 1.1825 -1.0908 C 0 0 2.0846 0.9123 -0.2771 C 0 0 4.0745 0.1474 -1.0438 N 0 0 3.5458 -0.7335 -0.2194 C 0 0 2.3361 -0.3228 0.2675 N 0 0 4.2243 2.7571 -2.6269 N 0 0 2.3436 -9.3915 -1.4429 P 0 0 2.7564 -7.9813 -0.7752 O 0 0 1.8976 -6.8384 -0.0281 P 0 0 0.7564 -6.4538 -1.1033 O 0 0 -0.7970 -6.0480 -0.9375 P 0 0 -0.2265 -2.6139 0.9211 C 0 0 3 0 0 0 0.2429 -1.3243 0.4890 O 0 0 0.6177 -2.9768 2.1404 C 0 0 3 0 0 0 1.4559 -1.0026 1.1955 C 0 0 3 0 0 0 1.9376 -2.3061 1.8213 C 0 0 3 0 0 0 -0.1406 -3.5784 -0.2616 C 0 0 -0.8271 -4.7771 0.0590 O 0 0 -1.1877 -5.4506 -2.3890 O 0 0 -1.6740 -7.1857 -0.4974 O 0 0 1.0899 -7.6476 1.1151 O 0 0 2.7051 -5.6780 0.4725 O 0 0 3.7643 -9.9882 -1.9309 O 0 0 1.2919 -9.2965 -2.5083 O 0 0 1.9615 -10.3176 -0.1749 O 0 0 2.6862 -2.0804 3.0012 O 0 0 0.7741 -4.3634 2.3515 O 0 0 0.2914 3.5308 -0.6849 H 0 0 4.0052 -1.6749 0.0475 H 0 0 4.1937 3.6430 -3.1128 H 0 0 5.0162 2.1424 -2.7559 H 0 0 -1.2765 -2.5181 1.2211 H 0 0 0.1891 -2.5423 3.0524 H 0 0 1.2116 -0.2711 1.9774 H 0 0 2.5286 -2.9338 1.1468 H 0 0 -0.6111 -3.1235 -1.1395 H 0 0 0.8989 -3.7930 -0.5292 H 0 0 -0.6323 -4.7450 -2.7830 H 0 0 1.5500 -7.8743 1.9513 H 0 0 3.7780 -10.8048 -2.4738 H 0 0 1.6037 -11.2173 -0.3329 H 0 0 3.4779 -1.5734 2.7533 H 0 0 -0.1144 -4.7470 2.4456 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 163 > 5.38581 > -9.97729 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4712 4.0277 -4.0357 N 0 0 1.4748 3.3426 -3.4382 C 0 0 -0.8116 3.5986 -3.8565 C 0 0 1.3990 2.2497 -2.6544 N 0 0 -1.0001 2.4626 -3.0537 C 0 0 0.1227 1.8632 -2.5022 C 0 0 -2.1374 1.7864 -2.6845 N 0 0 -1.7166 0.7967 -1.9257 C 0 0 -0.3550 0.8004 -1.7799 N 0 0 -1.8701 4.2637 -4.4466 N 0 0 0.2010 -6.3748 1.7639 P 0 0 -0.9133 -6.3330 0.5986 O 0 0 -2.4667 -6.7675 0.5636 P 0 0 -3.2153 -5.7371 1.5517 O 0 0 -3.3856 -4.1336 1.5714 P 0 0 -0.4560 -1.8657 0.2693 C 0 0 3 0 0 0 -0.2456 -0.4457 0.2087 O 0 0 -0.3316 -2.3736 -1.1609 C 0 0 3 0 0 0 0.4515 -0.1346 -1.0148 C 0 0 3 0 0 0 0.7528 -1.4667 -1.7000 C 0 0 3 0 0 0 -1.8031 -2.1600 0.9112 C 0 0 -1.9817 -3.5626 1.0133 O 0 0 -4.4325 -3.8436 0.3737 O 0 0 -3.8094 -3.5825 2.9026 O 0 0 -2.9377 -6.3188 -0.9162 O 0 0 -2.7088 -8.2163 0.8737 O 0 0 -0.4790 -5.5751 2.9923 O 0 0 1.5429 -5.8484 1.3447 O 0 0 0.2149 -7.9095 2.2680 O 0 0 0.7380 -1.4093 -3.1120 O 0 0 0.0701 -3.7301 -1.2117 O 0 0 2.4733 3.7272 -3.6157 H 0 0 -2.3531 0.0565 -1.4615 H 0 0 -2.8193 3.9423 -4.3121 H 0 0 -1.6932 5.0793 -5.0172 H 0 0 0.3365 -2.3041 0.8905 H 0 0 -1.2589 -2.2633 -1.7347 H 0 0 1.3798 0.3806 -0.7442 H 0 0 1.7362 -1.8416 -1.3890 H 0 0 -2.6191 -1.7234 0.3251 H 0 0 -1.8489 -1.7151 1.9112 H 0 0 -4.2418 -4.1823 -0.5259 H 0 0 -2.7328 -5.4110 -1.2250 H 0 0 -1.3566 -5.8657 3.3201 H 0 0 0.9190 -8.1987 2.8866 H 0 0 1.4270 -0.7800 -3.3857 H 0 0 -0.6059 -4.2528 -0.7477 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 164 > 5.39613 > -9.96697 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.5327 -1.1802 1.8726 N 0 0 3.9249 0.0240 1.9869 C 0 0 3.7893 -2.2536 1.4776 C 0 0 2.6362 0.3412 1.7607 N 0 0 2.4291 -2.0272 1.2135 C 0 0 1.9392 -0.7379 1.3742 C 0 0 1.4305 -2.8781 0.8064 N 0 0 0.3549 -2.1258 0.7249 C 0 0 0.6092 -0.8198 1.0604 N 0 0 4.3633 -3.5047 1.3488 N 0 0 3.9497 8.5388 -1.5890 P 0 0 2.7452 7.8465 -0.7718 O 0 0 2.6860 7.1203 0.6670 P 0 0 1.1585 6.6203 0.8082 O 0 0 0.2268 5.7173 -0.1532 P 0 0 -0.1364 2.5254 1.3746 C 0 0 3 0 0 0 0.1566 1.4226 0.4977 O 0 0 -0.2281 1.9155 2.7608 C 0 0 3 0 0 0 -0.3953 0.2267 1.0856 C 0 0 3 0 0 0 -0.9360 0.6101 2.4653 C 0 0 3 0 0 0 0.9405 3.5930 1.2535 C 0 0 0.8303 4.2209 -0.0214 O 0 0 -1.1802 5.6481 0.6421 O 0 0 0.1125 6.2113 -1.5662 O 0 0 3.5211 5.7542 0.4440 O 0 0 3.1688 7.9618 1.8126 O 0 0 4.5179 9.6590 -0.5709 O 0 0 3.5644 9.0769 -2.9363 O 0 0 5.1284 7.4351 -1.6250 O 0 0 -0.6915 -0.3669 3.4580 O 0 0 -0.9826 2.7415 3.6276 O 0 0 4.5631 0.8417 2.3037 H 0 0 -0.6294 -2.4685 0.4356 H 0 0 5.3462 -3.6275 1.5501 H 0 0 3.8093 -4.2991 1.0582 H 0 0 -1.1029 2.9411 1.0621 H 0 0 0.7565 1.7454 3.2100 H 0 0 -1.2174 -0.1004 0.4378 H 0 0 -2.0206 0.7667 2.4109 H 0 0 1.9401 3.1510 1.3069 H 0 0 0.8488 4.3385 2.0496 H 0 0 -1.7975 6.4075 0.5780 H 0 0 3.2604 5.1528 -0.2857 H 0 0 4.8029 9.3835 0.3263 H 0 0 5.0741 6.7044 -2.2771 H 0 0 -1.0074 -0.0109 4.3057 H 0 0 -1.0865 2.2648 4.4685 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 165 > 5.41513 > -9.94797 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4940 3.2397 -6.1283 N 0 0 1.0936 2.0633 -5.8291 C 0 0 -0.1816 3.9001 -5.1433 C 0 0 1.1279 1.4113 -4.6512 N 0 0 -0.2061 3.3031 -3.8736 C 0 0 0.4552 2.0948 -3.7115 C 0 0 -0.7863 3.6974 -2.6925 N 0 0 -0.4839 2.7503 -1.8295 C 0 0 0.2692 1.7569 -2.3967 N 0 0 -0.8102 5.1040 -5.4003 N 0 0 -2.3990 -0.6975 4.1762 P 0 0 -0.8864 -0.5802 4.7266 O 0 0 0.0122 -1.6150 5.5802 P 0 0 0.4709 -2.7181 4.4924 O 0 0 1.3274 -2.6245 3.1262 P 0 0 0.4478 0.2117 0.5515 C 0 0 3 0 0 0 1.2332 0.9214 -0.4262 O 0 0 -0.7641 -0.3403 -0.1976 C 0 0 3 0 0 0 0.7874 0.5643 -1.7480 C 0 0 3 0 0 0 -0.2029 -0.5827 -1.5812 C 0 0 3 0 0 0 1.3423 -0.8325 1.2166 C 0 0 0.6982 -1.3394 2.3743 O 0 0 2.7781 -2.1099 3.6237 O 0 0 1.3547 -3.8848 2.3115 O 0 0 1.3658 -0.7816 5.8745 O 0 0 -0.6535 -2.1800 6.8003 O 0 0 -2.5033 0.5025 3.0976 O 0 0 -3.4711 -0.6917 5.2251 O 0 0 -2.3743 -2.0213 3.2488 O 0 0 -1.2193 -0.6183 -2.5628 O 0 0 -1.2882 -1.5231 0.3709 O 0 0 1.6159 1.5820 -6.6489 H 0 0 -0.7833 2.7383 -0.7909 H 0 0 -1.3071 5.5935 -4.6684 H 0 0 -0.7710 5.4997 -6.3297 H 0 0 0.1140 0.9274 1.3121 H 0 0 -1.5693 0.4027 -0.2298 H 0 0 1.6653 0.2402 -2.3176 H 0 0 0.3187 -1.5475 -1.6051 H 0 0 1.5808 -1.6508 0.5286 H 0 0 2.2920 -0.3756 1.5160 H 0 0 3.3933 -2.7545 4.0337 H 0 0 1.3637 -0.1120 6.5913 H 0 0 -2.6474 1.4172 3.4206 H 0 0 -2.4149 -2.9013 3.6802 H 0 0 -0.7874 -0.7389 -3.4255 H 0 0 -1.9829 -1.8511 -0.2252 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 166 > 5.4288 > -9.9343 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.1692 -1.0323 4.9676 N 0 0 3.4787 -2.0133 4.3394 C 0 0 4.4658 0.1062 4.2764 C 0 0 3.0155 -2.0404 3.0749 N 0 0 4.0267 0.1790 2.9456 C 0 0 3.3268 -0.9035 2.4333 C 0 0 4.1612 1.1611 1.9939 N 0 0 3.5590 0.6860 0.9247 C 0 0 3.0299 -0.5583 1.1422 N 0 0 5.1712 1.1342 4.8732 N 0 0 0.2827 3.1814 -0.4452 P 0 0 -1.1110 2.9237 -1.2157 O 0 0 -1.7023 3.5497 -2.5797 P 0 0 -1.1920 2.5800 -3.7608 O 0 0 -1.0730 0.9824 -3.9409 P 0 0 1.7373 -0.9655 -2.0426 C 0 0 3 0 0 0 1.5379 -0.5259 -0.6839 O 0 0 2.3046 -2.3802 -1.9462 C 0 0 3 0 0 0 2.3029 -1.3741 0.1934 C 0 0 3 0 0 0 3.1478 -2.2962 -0.6885 C 0 0 3 0 0 0 0.4288 -0.8398 -2.8060 C 0 0 0.1255 0.5446 -2.9495 O 0 0 -2.3977 0.3952 -3.2230 O 0 0 -0.8932 0.5369 -5.3639 O 0 0 -3.2863 3.2397 -2.4838 O 0 0 -1.3829 5.0020 -2.7885 O 0 0 0.3211 2.0101 0.6683 O 0 0 0.4459 4.5639 0.1161 O 0 0 1.4352 2.7467 -1.4890 O 0 0 4.3960 -1.7065 -1.0356 O 0 0 1.2798 -3.3533 -1.7855 O 0 0 3.2722 -2.8951 4.9364 H 0 0 3.4800 1.1959 -0.0257 H 0 0 5.4746 1.0415 5.8331 H 0 0 5.3893 1.9765 4.3583 H 0 0 2.4864 -0.2857 -2.4683 H 0 0 2.8792 -2.6376 -2.8413 H 0 0 1.5656 -1.9575 0.7580 H 0 0 3.3329 -3.2655 -0.2150 H 0 0 -0.3978 -1.3076 -2.2621 H 0 0 0.5173 -1.2913 -3.7990 H 0 0 -2.5340 0.5685 -2.2675 H 0 0 -3.5916 2.3192 -2.3441 H 0 0 0.2348 1.0775 0.3769 H 0 0 1.6874 3.3691 -2.2038 H 0 0 4.9575 -1.7216 -0.2420 H 0 0 0.7229 -3.0971 -1.0314 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 167 > 5.44354 > -9.91956 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.1929 -1.4052 0.4312 N 0 0 5.1372 -0.6560 0.8257 C 0 0 6.0984 -2.1046 -0.7359 C 0 0 3.9488 -0.4891 0.2155 N 0 0 4.8945 -1.9988 -1.4504 C 0 0 3.8907 -1.1986 -0.9230 C 0 0 4.4950 -2.5526 -2.6409 N 0 0 3.2788 -2.0925 -2.8401 C 0 0 2.8495 -1.2907 -1.8130 N 0 0 7.1533 -2.8760 -1.1867 N 0 0 -3.9040 1.4789 0.1335 P 0 0 -3.1308 0.4437 1.0964 O 0 0 -2.7761 0.5125 2.6692 P 0 0 -1.8153 -0.7663 2.8999 O 0 0 -2.0234 -2.3205 2.5133 P 0 0 -0.1497 -0.7556 -0.1655 C 0 0 3 0 0 0 1.2191 -0.3688 -0.3764 O 0 0 -0.7672 -0.8290 -1.5547 C 0 0 3 0 0 0 1.5773 -0.5840 -1.7558 C 0 0 3 0 0 0 0.3960 -1.3102 -2.3944 C 0 0 3 0 0 0 -0.1612 -2.0473 0.6519 C 0 0 -1.4864 -2.4303 0.9908 O 0 0 -0.8982 -3.0883 3.3858 O 0 0 -3.4183 -2.8378 2.7142 O 0 0 -1.7536 1.7595 2.7767 O 0 0 -3.9593 0.5806 3.5890 O 0 0 -4.0611 0.6981 -1.2718 O 0 0 -3.2426 2.8218 0.0138 O 0 0 -5.4126 1.5370 0.7080 O 0 0 0.2427 -0.9264 -3.7506 O 0 0 -1.8787 -1.6957 -1.6369 O 0 0 5.2677 -0.1186 1.7588 H 0 0 2.6704 -2.3090 -3.7073 H 0 0 8.0062 -2.9221 -0.6460 H 0 0 7.0816 -3.3908 -2.0538 H 0 0 -0.6396 0.0326 0.4133 H 0 0 -1.0863 0.1686 -1.8815 H 0 0 1.7553 0.3945 -2.2187 H 0 0 0.4910 -2.4018 -2.3525 H 0 0 0.4472 -1.9177 1.5543 H 0 0 0.2993 -2.8692 0.0933 H 0 0 -1.0764 -3.2679 4.3335 H 0 0 -2.1143 2.6713 2.7562 H 0 0 -4.4870 -0.1854 -1.2786 H 0 0 -5.9175 0.7014 0.8019 H 0 0 -0.5670 -1.3484 -4.0846 H 0 0 -2.1614 -1.7249 -2.5666 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 168 > 5.48856 > -9.87454 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.6757 -0.5884 -1.9193 N 0 0 -5.5986 -0.8921 -0.6019 C 0 0 -4.6040 0.0069 -2.5186 C 0 0 -4.5769 -0.6867 0.2514 N 0 0 -3.4833 0.2647 -1.7140 C 0 0 -3.5467 -0.0994 -0.3773 C 0 0 -2.2670 0.8360 -2.0000 N 0 0 -1.6041 0.8187 -0.8629 C 0 0 -2.3362 0.2650 0.1521 N 0 0 -4.6353 0.3355 -3.8608 N 0 0 4.4916 -1.6161 -0.9055 P 0 0 4.2874 -0.2483 -1.7363 O 0 0 2.9488 0.5043 -2.2311 P 0 0 2.9246 1.9037 -1.4295 O 0 0 2.8211 2.2581 0.1409 P 0 0 0.2189 0.3686 2.4001 C 0 0 3 0 0 0 -0.9374 1.0556 1.8860 O 0 0 0.1673 -1.0063 1.7542 C 0 0 3 0 0 0 -1.9326 0.0688 1.5350 C 0 0 3 0 0 0 -1.3183 -1.3064 1.7949 C 0 0 3 0 0 0 1.4777 1.1770 2.1146 C 0 0 1.7192 1.2266 0.7152 O 0 0 4.2216 1.7228 0.7459 O 0 0 2.5416 3.7059 0.4249 O 0 0 3.3157 0.9561 -3.7400 O 0 0 1.6911 -0.3076 -2.1205 O 0 0 6.0783 -1.6391 -0.5961 O 0 0 3.9815 -2.8518 -1.5879 O 0 0 3.8354 -1.3338 0.5428 O 0 0 -1.6925 -1.7411 3.1009 O 0 0 0.9540 -1.9494 2.4491 O 0 0 -6.4787 -1.3640 -0.1788 H 0 0 -0.5995 1.1926 -0.7263 H 0 0 -5.4625 0.1339 -4.4056 H 0 0 -3.8395 0.7755 -4.3029 H 0 0 0.1033 0.2937 3.4891 H 0 0 0.4997 -0.9672 0.7107 H 0 0 -2.8122 0.2618 2.1599 H 0 0 -1.6134 -2.0875 1.0876 H 0 0 2.3449 0.7186 2.5999 H 0 0 1.3582 2.2003 2.4854 H 0 0 4.4795 0.7893 0.5941 H 0 0 4.1237 1.4914 -3.8908 H 0 0 6.4832 -0.8705 -0.1409 H 0 0 2.8619 -1.3952 0.6421 H 0 0 -2.6551 -1.8801 3.0954 H 0 0 0.7736 -2.8224 2.0608 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 169 > 5.50846 > -9.85464 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.0774 -0.6546 0.1566 N 0 0 5.4332 -1.3713 1.1079 C 0 0 5.3431 -0.0773 -0.8381 C 0 0 4.1141 -1.6151 1.2303 N 0 0 3.9529 -0.2704 -0.8014 C 0 0 3.4294 -1.0290 0.2360 C 0 0 2.9504 0.1624 -1.6357 N 0 0 1.8420 -0.3250 -1.1202 C 0 0 2.0773 -1.0470 0.0190 N 0 0 5.9551 0.6609 -1.8339 N 0 0 -1.2952 3.4345 -2.6815 P 0 0 -2.6776 3.6658 -1.8871 O 0 0 -3.1024 3.5546 -0.3354 P 0 0 -4.0100 2.2207 -0.2810 O 0 0 -3.7816 0.7210 -0.8294 P 0 0 -1.2548 -1.6210 0.9688 C 0 0 3 0 0 0 -0.0322 -0.8469 1.0425 O 0 0 -0.8293 -3.0828 0.8763 C 0 0 3 0 0 0 1.0888 -1.7258 0.8343 C 0 0 3 0 0 0 0.5219 -2.9853 0.1982 C 0 0 3 0 0 0 -2.0458 -1.1536 -0.2484 C 0 0 -2.5130 0.1682 0.0050 O 0 0 -5.0337 -0.0896 -0.2020 O 0 0 -3.6614 0.6123 -2.3220 O 0 0 -1.7456 3.1151 0.4265 O 0 0 -3.7685 4.7759 0.2281 O 0 0 -0.8216 1.9539 -2.2397 O 0 0 -1.3888 3.6248 -4.1676 O 0 0 -0.2245 4.4027 -1.9559 O 0 0 1.3227 -4.1252 0.4332 O 0 0 -0.6645 -3.5972 2.1981 O 0 0 6.0665 -1.8070 1.8730 H 0 0 0.8511 -0.1907 -1.5293 H 0 0 6.9600 0.7735 -1.8283 H 0 0 5.4077 1.0889 -2.5680 H 0 0 -1.8176 -1.4098 1.8853 H 0 0 -1.5336 -3.7336 0.3501 H 0 0 1.5415 -1.9291 1.8120 H 0 0 0.3859 -2.8674 -0.8836 H 0 0 -2.9031 -1.8116 -0.4232 H 0 0 -1.4276 -1.1215 -1.1503 H 0 0 -5.1783 -0.0558 0.7676 H 0 0 -1.0682 3.7979 0.6190 H 0 0 -0.7260 1.7520 -1.2848 H 0 0 -0.2040 5.3527 -2.1990 H 0 0 2.1988 -3.9523 0.0488 H 0 0 -1.5406 -3.5977 2.6203 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 170 > 5.51252 > -9.85058 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4574 -1.0720 4.7262 N 0 0 0.1498 -2.0862 4.0659 C 0 0 -0.5469 0.1455 4.1169 C 0 0 0.7050 -2.0793 2.8387 N 0 0 0.0037 0.2590 2.8311 C 0 0 0.5918 -0.8669 2.2746 C 0 0 0.0837 1.3217 1.9652 N 0 0 0.7057 0.8533 0.9041 C 0 0 1.0225 -0.4719 1.0347 N 0 0 -1.1560 1.2122 4.7505 N 0 0 -3.1477 1.3827 0.3860 P 0 0 -2.1143 2.3694 -0.3651 O 0 0 -1.6212 2.4962 -1.8957 P 0 0 -0.9594 1.0658 -2.2426 O 0 0 -0.8450 0.2575 -3.6342 P 0 0 2.2358 -1.4512 -2.1931 C 0 0 3 0 0 0 2.0759 -0.5445 -1.0820 O 0 0 1.7016 -2.8138 -1.7385 C 0 0 3 0 0 0 1.7292 -1.3066 0.0838 C 0 0 3 0 0 0 0.9633 -2.5135 -0.4457 C 0 0 3 0 0 0 1.5299 -0.8434 -3.4031 C 0 0 0.1199 -0.9954 -3.3097 O 0 0 -2.3026 -0.4309 -3.7727 O 0 0 -0.4432 1.0896 -4.8176 O 0 0 -2.9964 2.5052 -2.7460 O 0 0 -0.7253 3.6702 -2.1655 O 0 0 -4.5448 1.6229 -0.3920 O 0 0 -3.2324 1.5714 1.8719 O 0 0 -2.7085 -0.0962 -0.0929 O 0 0 -0.3814 -2.1530 -0.7392 O 0 0 2.7969 -3.6880 -1.4684 O 0 0 0.1938 -3.0303 4.5980 H 0 0 0.9449 1.4325 0.0228 H 0 0 -1.5430 1.0894 5.6762 H 0 0 -1.2242 2.1122 4.2949 H 0 0 3.3104 -1.4943 -2.4065 H 0 0 1.0817 -3.3002 -2.4973 H 0 0 2.6678 -1.6097 0.5646 H 0 0 0.9579 -3.3430 0.2681 H 0 0 1.8484 -1.3562 -4.3160 H 0 0 1.7847 0.2183 -3.4935 H 0 0 -2.6364 -0.9812 -3.0326 H 0 0 -3.6305 1.7660 -2.6294 H 0 0 -5.3622 1.2173 -0.0323 H 0 0 -1.9393 -0.5269 0.3365 H 0 0 -0.8133 -2.9325 -1.1283 H 0 0 3.3845 -3.2590 -0.8239 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 171 > 5.51678 > -9.84632 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3672 -4.4159 2.5559 N 0 0 1.4136 -4.1651 1.6279 C 0 0 3.1043 -3.3730 3.0364 C 0 0 1.0629 -2.9869 1.0777 N 0 0 2.8170 -2.0976 2.5252 C 0 0 1.8121 -1.9905 1.5747 C 0 0 3.3587 -0.8639 2.7949 N 0 0 2.6953 -0.0243 2.0289 C 0 0 1.7534 -0.6577 1.2638 N 0 0 4.0863 -3.5790 3.9873 N 0 0 5.6528 4.0713 2.3383 P 0 0 5.2052 4.1089 0.7905 O 0 0 5.3799 3.0564 -0.4183 P 0 0 4.8078 3.8163 -1.7154 O 0 0 3.4201 4.5400 -2.0982 P 0 0 0.7989 2.1998 -0.3291 C 0 0 3 0 0 0 1.5403 0.9692 -0.4265 O 0 0 0.0426 2.0921 0.9830 C 0 0 3 0 0 0 0.8344 -0.0450 0.3206 C 0 0 3 0 0 0 -0.3623 0.6307 0.9886 C 0 0 3 0 0 0 1.7538 3.3828 -0.3854 C 0 0 2.2433 3.5006 -1.7165 O 0 0 3.3034 5.7493 -1.0301 O 0 0 3.3760 4.9970 -3.5294 O 0 0 6.9759 3.0396 -0.6794 O 0 0 4.7860 1.7005 -0.1717 O 0 0 5.0466 2.6781 2.8901 O 0 0 5.2436 5.2738 3.1381 O 0 0 7.2450 3.8002 2.3129 O 0 0 -1.5147 0.4427 0.1689 O 0 0 -1.0540 2.9794 1.0385 O 0 0 0.8586 -5.0306 1.2824 H 0 0 2.8550 1.0439 1.9908 H 0 0 4.2606 -4.5132 4.3321 H 0 0 4.6311 -2.8044 4.3415 H 0 0 0.1124 2.2430 -1.1847 H 0 0 0.7093 2.3004 1.8281 H 0 0 0.5303 -0.8164 -0.3957 H 0 0 -0.6030 0.2595 1.9895 H 0 0 2.5933 3.2425 0.2993 H 0 0 1.2296 4.3091 -0.1311 H 0 0 3.3895 5.5553 -0.0726 H 0 0 7.4352 3.8878 -0.8575 H 0 0 5.2832 1.8439 2.4315 H 0 0 7.8513 4.5518 2.1412 H 0 0 -1.7172 -0.5086 0.1669 H 0 0 -1.5578 2.7702 1.8434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 172 > 5.51765 > -9.84545 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.2397 3.4017 -0.7637 N 0 0 2.1180 2.8090 0.4476 C 0 0 1.8724 2.7014 -1.8757 C 0 0 1.6663 1.5739 0.7398 N 0 0 1.3870 1.3991 -1.6798 C 0 0 1.3141 0.9222 -0.3794 C 0 0 0.9469 0.4471 -2.5675 N 0 0 0.6134 -0.5866 -1.8242 C 0 0 0.8102 -0.3471 -0.4906 N 0 0 1.9792 3.2630 -3.1344 N 0 0 1.9772 -11.1315 0.3510 P 0 0 0.9468 -10.0822 -0.3101 O 0 0 1.0928 -8.5169 -0.6735 P 0 0 -0.3661 -8.0891 -1.2141 O 0 0 -0.9550 -6.6739 -1.7224 P 0 0 -0.1713 -3.4642 0.3802 C 0 0 3 0 0 0 -0.5755 -2.0882 0.2911 O 0 0 1.3384 -3.4524 0.1879 C 0 0 3 0 0 0 0.5577 -1.2552 0.6160 C 0 0 3 0 0 0 1.7318 -2.1835 0.9181 C 0 0 3 0 0 0 -0.9198 -4.2872 -0.6571 C 0 0 -0.5616 -5.6536 -0.5311 O 0 0 0.0474 -6.2603 -2.9230 O 0 0 -2.4092 -6.6903 -2.0924 O 0 0 1.1889 -7.8003 0.7725 O 0 0 2.2255 -8.1947 -1.6040 O 0 0 2.4431 -10.4504 1.7399 O 0 0 1.4202 -12.5171 0.5106 O 0 0 3.3005 -11.0610 -0.5729 O 0 0 1.7767 -2.4268 2.3234 O 0 0 1.9581 -4.6097 0.7071 O 0 0 2.4255 3.4114 1.2956 H 0 0 0.2283 -1.5243 -2.2007 H 0 0 2.3351 4.2039 -3.2337 H 0 0 1.7045 2.7416 -3.9560 H 0 0 -0.4225 -3.8390 1.3811 H 0 0 1.5882 -3.3643 -0.8763 H 0 0 0.2712 -0.6459 1.4806 H 0 0 2.7122 -1.8034 0.6150 H 0 0 -2.0009 -4.1870 -0.5115 H 0 0 -0.6981 -3.9304 -1.6693 H 0 0 -0.0588 -6.6918 -3.7974 H 0 0 0.4826 -7.9689 1.4319 H 0 0 2.8287 -9.5486 1.7200 H 0 0 3.7330 -10.1925 -0.7173 H 0 0 1.9919 -1.5835 2.7571 H 0 0 2.9196 -4.4776 0.6469 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 173 > 5.53024 > -9.83286 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0523 -1.8209 -3.8255 N 0 0 6.0522 -0.9841 -4.1907 C 0 0 6.8578 -2.6464 -2.7564 C 0 0 4.8350 -0.8323 -3.6343 N 0 0 5.6181 -2.5660 -2.1030 C 0 0 4.6874 -1.6585 -2.5869 C 0 0 5.1113 -3.2450 -1.0212 N 0 0 3.8978 -2.7636 -0.8514 C 0 0 3.5955 -1.7951 -1.7704 N 0 0 7.8473 -3.5206 -2.3475 N 0 0 -4.5088 2.3521 -0.6391 P 0 0 -3.5651 1.2571 0.0766 O 0 0 -3.8573 0.1341 1.1970 P 0 0 -2.3981 -0.4952 1.4855 O 0 0 -1.0057 0.1702 1.9620 P 0 0 0.4209 -1.3743 -0.6122 C 0 0 3 0 0 0 1.7720 -0.8818 -0.5845 O 0 0 0.4014 -2.4015 -1.7325 C 0 0 3 0 0 0 2.3506 -1.0555 -1.8964 C 0 0 3 0 0 0 1.3118 -1.7650 -2.7652 C 0 0 3 0 0 0 0.0476 -1.9596 0.7420 C 0 0 0.1066 -0.9894 1.7826 O 0 0 -0.6660 1.2341 0.7926 O 0 0 -1.0504 0.7776 3.3347 O 0 0 -4.1680 0.9899 2.5326 O 0 0 -4.9072 -0.8745 0.8352 O 0 0 -5.1792 3.1549 0.5929 O 0 0 -3.8170 3.2109 -1.6565 O 0 0 -5.7344 1.4740 -1.2233 O 0 0 0.6097 -0.8010 -3.5483 O 0 0 -0.8986 -2.6670 -2.2142 O 0 0 6.2612 -0.3511 -5.0463 H 0 0 3.2037 -3.0811 -0.0853 H 0 0 8.7257 -3.5497 -2.8468 H 0 0 7.7003 -4.1315 -1.5554 H 0 0 -0.2397 -0.5340 -0.8471 H 0 0 0.8445 -3.3453 -1.3926 H 0 0 2.5997 -0.0572 -2.2739 H 0 0 1.7310 -2.4960 -3.4630 H 0 0 0.7588 -2.7447 1.0202 H 0 0 -0.9485 -2.4118 0.7192 H 0 0 0.0456 1.8919 0.9432 H 0 0 -5.0540 1.3969 2.6388 H 0 0 -4.6508 3.8404 1.0543 H 0 0 -6.3954 1.9094 -1.8024 H 0 0 0.2963 -0.0919 -2.9622 H 0 0 -1.2729 -1.8319 -2.5424 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 174 > 5.53215 > -9.83095 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.2324 -5.3276 -5.0520 N 0 0 1.0427 -4.9323 -3.7713 C 0 0 1.0963 -4.4056 -6.0479 C 0 0 0.7248 -3.7096 -3.3060 N 0 0 0.7655 -3.0954 -5.6663 C 0 0 0.6006 -2.8318 -4.3130 C 0 0 0.5596 -1.9590 -6.4101 N 0 0 0.2746 -1.0236 -5.5307 C 0 0 0.2892 -1.5006 -4.2443 N 0 0 1.2784 -4.7603 -7.3716 N 0 0 -2.3489 -0.2578 3.1941 P 0 0 -1.0211 0.2254 3.9700 O 0 0 0.4379 0.6682 3.4437 P 0 0 0.8938 -0.5004 2.4275 O 0 0 2.2214 -0.6451 1.5188 P 0 0 0.0378 -1.2693 -0.8161 C 0 0 3 0 0 0 0.8563 -1.0953 -1.9858 O 0 0 -1.3181 -1.6889 -1.3615 C 0 0 3 0 0 0 -0.0017 -0.6915 -3.0730 C 0 0 3 0 0 0 -1.4474 -0.8048 -2.5872 C 0 0 3 0 0 0 0.6594 -2.2996 0.1149 C 0 0 1.9563 -1.9231 0.5647 O 0 0 2.1420 0.6163 0.5090 O 0 0 3.5080 -0.7196 2.2895 O 0 0 0.1257 1.9196 2.4682 O 0 0 1.4253 0.9668 4.5343 O 0 0 -1.9999 -1.7670 2.7332 O 0 0 -2.7960 0.6405 2.0778 O 0 0 -3.4482 -0.4739 4.3581 O 0 0 -1.8934 0.5003 -2.2222 O 0 0 -2.3678 -1.5220 -0.4330 O 0 0 1.1635 -5.7058 -3.0205 H 0 0 0.0489 0.0084 -5.7632 H 0 0 1.1758 -4.0751 -8.1078 H 0 0 1.5152 -5.7148 -7.6052 H 0 0 -0.0347 -0.3021 -0.3065 H 0 0 -1.2986 -2.7394 -1.6724 H 0 0 0.2648 0.3426 -3.3233 H 0 0 -2.1450 -1.1963 -3.3340 H 0 0 0.7865 -3.2519 -0.4103 H 0 0 0.0221 -2.4873 0.9838 H 0 0 2.4416 1.4949 0.8257 H 0 0 -0.5075 1.7968 1.7291 H 0 0 -1.7124 -2.4157 3.4102 H 0 0 -3.9107 0.3093 4.7254 H 0 0 -2.8084 0.4139 -1.9046 H 0 0 -2.3277 -0.6134 -0.0896 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 175 > 5.54416 > -9.81894 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.1857 0.6868 2.1830 N 0 0 2.0295 0.0238 2.4165 C 0 0 3.7450 0.6078 0.9417 C 0 0 1.3089 -0.7351 1.5699 N 0 0 3.0692 -0.1630 -0.0175 C 0 0 1.8854 -0.7819 0.3590 C 0 0 3.3703 -0.4513 -1.3250 N 0 0 2.4001 -1.2407 -1.7319 C 0 0 1.4526 -1.4450 -0.7610 N 0 0 4.9282 1.2625 0.6553 N 0 0 0.0469 3.0825 -0.5950 P 0 0 -1.1909 3.4861 0.3571 O 0 0 -1.8573 2.7696 1.6411 P 0 0 -2.4504 1.3874 1.0518 O 0 0 -3.0429 0.0906 1.8139 P 0 0 -2.0289 -2.2924 -0.5236 C 0 0 3 0 0 0 -0.7525 -1.8601 -0.0020 O 0 0 -1.7462 -2.9155 -1.8944 C 0 0 3 0 0 0 0.2941 -2.3101 -0.8796 C 0 0 3 0 0 0 -0.3662 -2.4054 -2.2531 C 0 0 3 0 0 0 -2.9479 -1.0744 -0.5928 C 0 0 -3.6140 -0.8731 0.6504 O 0 0 -1.7224 -0.6655 2.3561 O 0 0 -4.0397 0.4150 2.8893 O 0 0 -0.5815 2.3005 2.5155 O 0 0 -2.8478 3.6190 2.3818 O 0 0 -0.4393 1.7259 -1.3235 O 0 0 1.3671 2.9820 0.1111 O 0 0 0.0138 4.1784 -1.7818 O 0 0 -0.4883 -1.1346 -2.8822 O 0 0 -1.6766 -4.3340 -1.7571 O 0 0 1.6303 0.1189 3.4205 H 0 0 2.3351 -1.6881 -2.7143 H 0 0 5.3841 1.8081 1.3738 H 0 0 5.3407 1.2033 -0.2658 H 0 0 -2.4312 -3.0294 0.1810 H 0 0 -2.5079 -2.6840 -2.6451 H 0 0 0.6101 -3.3011 -0.5295 H 0 0 0.1841 -3.0707 -2.9255 H 0 0 -3.7414 -1.2392 -1.3282 H 0 0 -2.4119 -0.1658 -0.8730 H 0 0 -1.8252 -1.3955 3.0029 H 0 0 -0.7315 1.9268 3.4098 H 0 0 -1.2844 1.7366 -1.8211 H 0 0 0.7591 4.2093 -2.4187 H 0 0 -0.7394 -0.4797 -2.2107 H 0 0 -2.5608 -4.6440 -1.4963 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 176 > 5.54825 > -9.81485 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4753 1.2983 -0.4644 N 0 0 2.2169 1.1100 -0.9254 C 0 0 4.1477 0.2316 0.0540 C 0 0 1.4865 -0.0213 -0.9450 N 0 0 3.4791 -1.0025 0.0643 C 0 0 2.1852 -1.0472 -0.4365 C 0 0 3.8751 -2.2454 0.4944 N 0 0 2.8484 -3.0315 0.2558 C 0 0 1.7970 -2.3536 -0.3076 N 0 0 5.4334 0.3736 0.5408 N 0 0 -0.6514 3.6593 0.6162 P 0 0 -1.6145 3.3002 1.8611 O 0 0 -3.2014 3.0016 1.8915 P 0 0 -3.3105 1.5018 1.3003 O 0 0 -2.8226 0.0781 1.8870 P 0 0 -1.5916 -2.0239 -0.9395 C 0 0 3 0 0 0 -0.5187 -2.2108 0.0002 O 0 0 -0.9198 -1.9802 -2.3002 C 0 0 3 0 0 0 0.5265 -2.9540 -0.6555 C 0 0 3 0 0 0 0.1577 -3.0365 -2.1397 C 0 0 3 0 0 0 -2.3613 -0.7606 -0.5860 C 0 0 -2.9971 -0.9703 0.6703 O 0 0 -1.2242 0.2456 2.0701 O 0 0 -3.5331 -0.3345 3.1450 O 0 0 -3.5199 2.8150 3.4651 O 0 0 -4.0550 4.0164 1.1900 O 0 0 -0.9223 5.2262 0.3329 O 0 0 -0.8327 2.7713 -0.5798 O 0 0 0.8293 3.6382 1.2622 O 0 0 1.2438 -2.8488 -3.0269 O 0 0 -1.8143 -2.3262 -3.3419 O 0 0 1.7361 1.9902 -1.3367 H 0 0 2.8075 -4.0908 0.4706 H 0 0 5.9284 -0.4175 0.9291 H 0 0 5.8805 1.2801 0.5147 H 0 0 -2.2591 -2.8915 -0.8528 H 0 0 -0.4866 -1.0005 -2.5271 H 0 0 0.5158 -3.9622 -0.2235 H 0 0 -0.2581 -4.0280 -2.3570 H 0 0 -3.1413 -0.5550 -1.3252 H 0 0 -1.6951 0.1050 -0.5358 H 0 0 -0.6751 0.5518 1.3179 H 0 0 -3.5948 3.6121 4.0312 H 0 0 -0.5228 5.6410 -0.4610 H 0 0 1.0105 4.1921 2.0507 H 0 0 1.5268 -1.9203 -2.9768 H 0 0 -2.5244 -1.6624 -3.3521 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 177 > 5.5536 > -9.8095 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.7156 -1.9968 -3.2572 N 0 0 -3.7086 -1.1852 -3.6582 C 0 0 -4.8605 -2.2510 -1.9243 C 0 0 -2.7812 -0.5599 -2.9079 N 0 0 -3.9421 -1.6438 -1.0533 C 0 0 -2.9592 -0.8368 -1.6067 C 0 0 -3.8151 -1.6889 0.3142 N 0 0 -2.7788 -0.9250 0.5878 C 0 0 -2.2226 -0.3876 -0.5422 N 0 0 -5.8727 -3.0737 -1.4661 N 0 0 2.6267 0.0740 -2.8599 P 0 0 2.2544 -1.0339 -1.7496 O 0 0 3.0017 -1.4736 -0.3885 P 0 0 3.0772 -0.1026 0.4607 O 0 0 3.1346 0.1968 2.0455 P 0 0 0.2585 1.1680 1.1752 C 0 0 3 0 0 0 -0.0965 0.0533 0.3412 O 0 0 -0.9354 2.1059 1.1244 C 0 0 3 0 0 0 -1.0748 0.4962 -0.6199 C 0 0 3 0 0 0 -1.3493 1.9711 -0.3261 C 0 0 3 0 0 0 0.5919 0.6895 2.5826 C 0 0 1.6784 -0.2322 2.6000 O 0 0 4.1073 -0.9643 2.6140 O 0 0 3.5692 1.5891 2.4029 O 0 0 1.8768 -2.3432 0.3811 O 0 0 4.3178 -2.1696 -0.5721 O 0 0 1.4491 -0.0786 -3.9572 O 0 0 4.0118 -0.0377 -3.4270 O 0 0 2.2992 1.4924 -2.1593 O 0 0 -2.6948 2.3464 -0.5431 O 0 0 -0.5551 3.4296 1.4473 O 0 0 -3.6412 -1.0173 -4.7276 H 0 0 -2.3936 -0.7292 1.5789 H 0 0 -6.5123 -3.4947 -2.1261 H 0 0 -5.9743 -3.2629 -0.4781 H 0 0 1.1374 1.6472 0.7279 H 0 0 -1.7411 1.7964 1.8001 H 0 0 -0.6344 0.3765 -1.6154 H 0 0 -0.7172 2.6039 -0.9621 H 0 0 -0.2647 0.1629 3.0156 H 0 0 0.8369 1.5319 3.2375 H 0 0 3.8883 -1.9008 2.4220 H 0 0 1.7168 -3.2679 0.0969 H 0 0 0.5152 -0.0119 -3.6648 H 0 0 2.9442 1.8657 -1.5212 H 0 0 -2.7927 3.2697 -0.2547 H 0 0 -1.3299 3.9997 1.3062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 178 > 5.59738 > -9.76572 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4581 3.5149 1.8008 N 0 0 2.9002 2.2820 1.8218 C 0 0 2.9499 4.4478 0.9454 C 0 0 1.8710 1.8117 1.0924 N 0 0 1.8698 4.0566 0.1388 C 0 0 1.3990 2.7568 0.2656 C 0 0 1.1460 4.7447 -0.8043 N 0 0 0.2532 3.8841 -1.2426 C 0 0 0.3654 2.6629 -0.6271 N 0 0 3.4857 5.7204 0.8860 N 0 0 -1.3679 -3.0229 -3.4792 P 0 0 -1.8616 -4.3010 -2.6273 O 0 0 -1.8192 -4.6242 -1.0452 P 0 0 -0.2626 -4.4335 -0.6669 O 0 0 0.5026 -4.1890 0.7319 P 0 0 -0.2786 -0.6715 -0.1613 C 0 0 3 0 0 0 0.3277 0.3377 -0.9822 O 0 0 -1.0581 0.0827 0.9038 C 0 0 3 0 0 0 -0.4878 1.5244 -0.9101 C 0 0 3 0 0 0 -1.6022 1.2454 0.1006 C 0 0 3 0 0 0 0.7843 -1.6104 0.3855 C 0 0 0.1737 -2.6563 1.1287 O 0 0 -0.3578 -5.0468 1.7992 O 0 0 1.9651 -4.5297 0.7080 O 0 0 -2.5483 -3.3450 -0.3804 O 0 0 -2.4102 -5.9495 -0.6637 O 0 0 -2.4215 -1.8603 -3.0885 O 0 0 0.0702 -2.6417 -3.2803 O 0 0 -1.7582 -3.3739 -5.0072 O 0 0 -1.9186 2.3578 0.9144 O 0 0 -2.1107 -0.6916 1.4471 O 0 0 3.3430 1.5800 2.5201 H 0 0 -0.4950 4.0862 -1.9970 H 0 0 4.2641 5.9629 1.4835 H 0 0 3.1076 6.4115 0.2522 H 0 0 -0.9689 -1.2482 -0.7873 H 0 0 -0.4258 0.4355 1.7256 H 0 0 -0.9157 1.6827 -1.9072 H 0 0 -2.5172 0.9485 -0.4274 H 0 0 1.3824 -2.0168 -0.4385 H 0 0 1.4800 -1.0787 1.0427 H 0 0 -1.3199 -4.8754 1.8814 H 0 0 -2.7297 -3.3482 0.5833 H 0 0 -3.3801 -2.0302 -3.2075 H 0 0 -1.1748 -3.9727 -5.5201 H 0 0 -2.5608 2.0587 1.5805 H 0 0 -1.7107 -1.4716 1.8680 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 179 > 5.60134 > -9.76176 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.6513 -2.4931 2.9560 N 0 0 4.3153 -2.4786 2.7394 C 0 0 6.4891 -2.3690 1.8865 C 0 0 3.6534 -2.3548 1.5739 N 0 0 5.8955 -2.2333 0.6215 C 0 0 4.5090 -2.2346 0.5479 C 0 0 6.4464 -2.0933 -0.6289 N 0 0 5.4195 -2.0147 -1.4468 C 0 0 4.2211 -2.0929 -0.7830 N 0 0 7.8611 -2.3790 2.0564 N 0 0 -4.2942 2.9302 3.3512 P 0 0 -3.4999 1.6814 2.7062 O 0 0 -3.9171 0.6599 1.5274 P 0 0 -2.6813 -0.3782 1.4871 O 0 0 -2.4278 -1.6969 0.5888 P 0 0 0.8112 -1.9354 -0.4479 C 0 0 3 0 0 0 2.0386 -1.2162 -0.6498 O 0 0 1.1804 -3.4076 -0.5340 C 0 0 3 0 0 0 2.9242 -2.0447 -1.4313 C 0 0 3 0 0 0 2.2153 -3.3849 -1.6402 C 0 0 3 0 0 0 0.1768 -1.5222 0.8724 C 0 0 -1.0096 -2.2597 1.1245 O 0 0 -3.4920 -2.7590 1.1848 O 0 0 -2.5294 -1.4776 -0.8921 O 0 0 -5.1135 -0.2069 2.1830 O 0 0 -4.2437 1.2999 0.2105 O 0 0 -3.2167 3.5827 4.3629 O 0 0 -5.6221 2.5928 3.9615 O 0 0 -4.3590 3.9985 2.1395 O 0 0 3.0665 -4.5136 -1.6156 O 0 0 0.0614 -4.2011 -0.8827 O 0 0 3.6964 -2.5804 3.6243 H 0 0 5.4811 -1.9042 -2.5211 H 0 0 8.2489 -2.4775 2.9847 H 0 0 8.4808 -2.2865 1.2629 H 0 0 0.1284 -1.6766 -1.2671 H 0 0 1.5987 -3.7878 0.4041 H 0 0 3.0672 -1.5421 -2.3954 H 0 0 1.7128 -3.3854 -2.6156 H 0 0 -0.0353 -0.4469 0.8746 H 0 0 0.8677 -1.6972 1.7036 H 0 0 -3.5989 -3.6233 0.7335 H 0 0 -6.0087 0.1898 2.2416 H 0 0 -3.0726 3.1632 5.2377 H 0 0 -4.8861 4.8172 2.2578 H 0 0 3.4119 -4.6203 -0.7134 H 0 0 0.3837 -5.1057 -1.0352 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 180 > 5.62206 > -9.74104 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 4.4809 3.3390 1.2557 N 0 0 3.9018 2.1216 1.1354 C 0 0 3.8014 4.4331 0.8069 C 0 0 2.6996 1.8085 0.6155 N 0 0 2.5337 4.2135 0.2449 C 0 0 2.0631 2.9085 0.1855 C 0 0 1.6148 5.0849 -0.2869 N 0 0 0.6059 4.3291 -0.6611 C 0 0 0.8278 3.0007 -0.3978 N 0 0 4.3497 5.6981 0.9081 N 0 0 -5.3920 -2.9288 -1.3062 P 0 0 -3.7956 -2.8722 -1.0793 O 0 0 -2.6505 -3.9893 -1.2951 P 0 0 -1.3251 -3.2635 -0.7294 O 0 0 0.1941 -3.7807 -0.5566 P 0 0 0.1708 -0.3680 -0.5680 C 0 0 3 0 0 0 0.5926 0.8202 -1.2571 O 0 0 -0.2652 0.0980 0.8125 C 0 0 3 0 0 0 -0.1188 1.9421 -0.6952 C 0 0 3 0 0 0 -0.9388 1.4149 0.4845 C 0 0 3 0 0 0 1.2970 -1.3917 -0.5591 C 0 0 0.9429 -2.5509 0.1797 O 0 0 0.0702 -4.8859 0.6180 O 0 0 0.8379 -4.2797 -1.8170 O 0 0 -2.9846 -5.0959 -0.1652 O 0 0 -2.5293 -4.5230 -2.6917 O 0 0 -5.5485 -3.0929 -2.9062 O 0 0 -6.0971 -3.9759 -0.4944 O 0 0 -5.8915 -1.4178 -1.0287 O 0 0 -0.9639 2.2927 1.5931 O 0 0 -1.1568 -0.8090 1.4347 O 0 0 4.4858 1.2872 1.5085 H 0 0 -0.3059 4.6840 -1.1222 H 0 0 3.8441 6.5077 0.5748 H 0 0 5.2656 5.8146 1.3198 H 0 0 -0.6858 -0.7836 -1.1125 H 0 0 0.5840 0.2519 1.4867 H 0 0 -0.7884 2.3208 -1.4767 H 0 0 -1.9765 1.2479 0.1700 H 0 0 2.1974 -0.9652 -0.1042 H 0 0 1.5765 -1.6632 -1.5834 H 0 0 0.8585 -5.4228 0.8463 H 0 0 -3.7215 -5.7244 -0.3211 H 0 0 -5.1108 -2.4417 -3.4946 H 0 0 -6.8547 -1.2356 -0.9959 H 0 0 -1.4193 1.8332 2.3191 H 0 0 -1.9009 -0.9696 0.8297 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 181 > 5.70665 > -9.65645 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.0612 0.2407 3.5216 N 0 0 -1.5087 0.8609 2.4531 C 0 0 -1.5509 -0.9615 3.9168 C 0 0 -0.4846 0.4521 1.6814 N 0 0 -0.4770 -1.4764 3.1737 C 0 0 -0.0155 -0.7348 2.0973 C 0 0 0.2534 -2.6294 3.3089 N 0 0 1.1419 -2.5899 2.3380 C 0 0 1.0096 -1.4747 1.5553 N 0 0 -2.0785 -1.6313 5.0050 N 0 0 -1.5937 4.7739 -1.3804 P 0 0 -0.3965 3.8621 -1.9615 O 0 0 0.3333 2.5485 -1.3731 P 0 0 -0.7938 1.3938 -1.4202 O 0 0 -1.5721 0.7077 -2.6562 P 0 0 1.1636 -1.3403 -1.8408 C 0 0 3 0 0 0 0.9091 -0.6337 -0.6162 O 0 0 1.8957 -2.6101 -1.4240 C 0 0 3 0 0 0 1.8176 -1.0759 0.4125 C 0 0 3 0 0 0 2.7124 -2.1351 -0.2396 C 0 0 3 0 0 0 -0.1538 -1.5654 -2.5704 C 0 0 -0.5565 -0.3903 -3.2669 O 0 0 -2.7540 -0.1315 -1.9396 O 0 0 -2.0725 1.7000 -3.6679 O 0 0 1.3640 2.1353 -2.5482 O 0 0 0.9751 2.7433 -0.0303 O 0 0 -2.7877 3.7226 -1.0908 O 0 0 -1.9920 5.9230 -2.2604 O 0 0 -1.1124 5.2057 0.1001 O 0 0 3.8934 -1.4998 -0.7315 O 0 0 0.9974 -3.6353 -1.0189 O 0 0 -1.9511 1.8138 2.1832 H 0 0 1.8917 -3.3494 2.1712 H 0 0 -2.8525 -1.2260 5.5136 H 0 0 -1.6990 -2.5216 5.2970 H 0 0 1.8254 -0.6990 -2.4356 H 0 0 2.5065 -3.0001 -2.2441 H 0 0 2.3964 -0.2058 0.7448 H 0 0 3.0295 -2.9458 0.4184 H 0 0 -0.9432 -1.8864 -1.8864 H 0 0 -0.0298 -2.3419 -3.3319 H 0 0 -2.5439 -0.7183 -1.1829 H 0 0 1.0195 2.0016 -3.4568 H 0 0 -2.6099 2.9512 -0.5116 H 0 0 -0.4788 5.9483 0.1948 H 0 0 4.3879 -1.1707 0.0385 H 0 0 0.3713 -3.2631 -0.3759 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 182 > 5.74669 > -9.61641 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.8856 -4.1273 5.7921 N 0 0 1.0760 -2.7913 5.9041 C 0 0 0.2740 -4.6104 4.6720 C 0 0 0.7372 -1.8168 5.0384 N 0 0 -0.1197 -3.6737 3.7039 C 0 0 0.1379 -2.3340 3.9545 C 0 0 -0.7415 -3.8258 2.4882 N 0 0 -0.8568 -2.6060 2.0072 C 0 0 -0.3448 -1.6657 2.8605 N 0 0 0.0596 -5.9663 4.5106 N 0 0 1.4027 4.3540 -5.3081 P 0 0 -0.1920 4.2880 -5.0785 O 0 0 -1.0910 3.5624 -3.9520 P 0 0 -0.6032 2.0247 -3.9608 O 0 0 -1.0262 0.7543 -3.0600 P 0 0 -1.0393 1.0898 0.8572 C 0 0 3 0 0 0 -1.4494 0.1881 1.9075 O 0 0 0.4090 1.4655 1.1605 C 0 0 3 0 0 0 -0.2893 -0.2297 2.6518 C 0 0 3 0 0 0 0.9256 0.2196 1.8524 C 0 0 3 0 0 0 -1.2169 0.3796 -0.4810 C 0 0 -0.8953 1.2733 -1.5352 O 0 0 -2.6221 0.6390 -3.2972 O 0 0 -0.2619 -0.5002 -3.3709 O 0 0 -0.5046 4.1440 -2.5618 O 0 0 -2.5700 3.7507 -4.1265 O 0 0 1.8020 2.8401 -5.7116 O 0 0 2.1883 4.9111 -4.1568 O 0 0 1.5846 5.1653 -6.6932 O 0 0 2.0476 0.4893 2.6684 O 0 0 0.4275 2.5840 2.0481 O 0 0 1.5675 -2.4641 6.8140 H 0 0 -1.2986 -2.3527 1.0535 H 0 0 0.3584 -6.6091 5.2313 H 0 0 -0.3923 -6.3216 3.6789 H 0 0 -1.6889 1.9721 0.8945 H 0 0 0.9975 1.7435 0.2821 H 0 0 -0.3360 0.2463 3.6385 H 0 0 1.2111 -0.5291 1.1034 H 0 0 -2.2540 0.0440 -0.5917 H 0 0 -0.5812 -0.5093 -0.5506 H 0 0 -3.1838 1.4251 -3.1283 H 0 0 0.4560 4.0617 -2.3814 H 0 0 1.3403 2.4132 -6.4643 H 0 0 1.5204 6.1439 -6.6811 H 0 0 2.2748 -0.3327 3.1354 H 0 0 -0.1412 2.3851 2.8107 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 183 > 5.74707 > -9.61603 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8681 -4.9101 1.0714 N 0 0 -2.5391 -3.9735 0.3600 C 0 0 -0.7295 -4.5434 1.7281 C 0 0 -2.2404 -2.6714 0.1895 N 0 0 -0.3300 -3.2026 1.6151 C 0 0 -1.1142 -2.3549 0.8472 C 0 0 0.7406 -2.5217 2.1430 N 0 0 0.6107 -1.2866 1.7063 C 0 0 -0.4918 -1.1362 0.9091 N 0 0 -0.0113 -5.4634 2.4686 N 0 0 0.8477 6.1678 6.2471 P 0 0 1.6673 5.6293 4.9664 O 0 0 2.1128 4.1390 4.5391 P 0 0 2.9672 4.3359 3.1849 O 0 0 2.5703 4.9142 1.7312 P 0 0 0.0410 2.1868 0.4652 C 0 0 3 0 0 0 0.2005 0.8770 -0.1019 O 0 0 -0.9012 1.9996 1.6456 C 0 0 3 0 0 0 -0.9476 0.0773 0.2518 C 0 0 3 0 0 0 -1.8542 0.9385 1.1297 C 0 0 3 0 0 0 1.4008 2.7541 0.8438 C 0 0 1.2509 4.0937 1.2865 O 0 0 1.9946 6.3907 2.0551 O 0 0 3.6914 4.9042 0.7322 O 0 0 3.2358 3.7510 5.6356 O 0 0 0.9849 3.1549 4.4348 O 0 0 0.6613 7.7435 5.9409 O 0 0 1.4871 5.8560 7.5687 O 0 0 -0.6406 5.5675 6.0624 O 0 0 -2.8819 1.5150 0.3257 O 0 0 -1.5482 3.1903 2.0401 O 0 0 -3.4372 -4.3208 -0.1394 H 0 0 1.2830 -0.4715 1.9361 H 0 0 -0.3323 -6.4204 2.5242 H 0 0 0.8329 -5.1896 2.9529 H 0 0 -0.4155 2.8403 -0.2893 H 0 0 -0.3535 1.6006 2.5070 H 0 0 -1.4342 -0.2208 -0.6840 H 0 0 -2.3510 0.3921 1.9370 H 0 0 2.0690 2.7322 -0.0241 H 0 0 1.8729 2.1549 1.6302 H 0 0 1.2660 6.4843 2.7048 H 0 0 4.0014 4.3509 5.7621 H 0 0 0.2507 8.0157 5.0927 H 0 0 -1.2913 5.6820 6.7874 H 0 0 -2.4707 1.9492 -0.4403 H 0 0 -2.0690 3.5131 1.2852 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 184 > 5.77362 > -9.58948 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6872 -2.2075 -2.9037 N 0 0 -0.1488 -1.9568 -1.6884 C 0 0 -1.8751 -1.6213 -3.2236 C 0 0 -0.6216 -1.1706 -0.7019 N 0 0 -2.4653 -0.7974 -2.2527 C 0 0 -1.7972 -0.6238 -1.0471 C 0 0 -3.6402 -0.0882 -2.2633 N 0 0 -3.6932 0.4975 -1.0879 C 0 0 -2.6025 0.2007 -0.3075 N 0 0 -2.4647 -1.8425 -4.4540 N 0 0 0.9726 2.1803 -2.8219 P 0 0 1.5209 0.9248 -1.9666 O 0 0 3.0270 0.4905 -1.5782 P 0 0 3.5473 1.6608 -0.6001 O 0 0 3.0569 2.1753 0.8475 P 0 0 -0.6094 1.6716 2.1425 C 0 0 3 0 0 0 -1.4177 1.7744 0.9598 O 0 0 -0.5237 0.1791 2.4037 C 0 0 3 0 0 0 -2.4049 0.7205 1.0281 C 0 0 3 0 0 0 -1.9631 -0.2333 2.1481 C 0 0 3 0 0 0 0.7166 2.3948 1.9708 C 0 0 1.4748 1.8367 0.9070 O 0 0 3.7106 1.1056 1.8695 O 0 0 3.4178 3.6039 1.1388 O 0 0 2.8198 -0.7743 -0.5940 O 0 0 3.9167 0.2199 -2.7563 O 0 0 -0.6289 2.0937 -2.6258 O 0 0 1.4259 2.2227 -4.2510 O 0 0 1.3815 3.4645 -1.9297 O 0 0 -2.0931 -1.6030 1.8302 O 0 0 -0.1271 -0.0824 3.7361 O 0 0 0.7914 -2.4573 -1.4841 H 0 0 -4.4901 1.1447 -0.7468 H 0 0 -2.0082 -2.4439 -5.1259 H 0 0 -3.3463 -1.4069 -4.6891 H 0 0 -1.1498 2.1696 2.9597 H 0 0 0.1680 -0.3292 1.7247 H 0 0 -3.3480 1.1935 1.3309 H 0 0 -2.5710 -0.0519 3.0439 H 0 0 1.2978 2.3433 2.8979 H 0 0 0.5378 3.4466 1.7252 H 0 0 3.5417 0.1499 1.7300 H 0 0 2.2150 -0.6841 0.1727 H 0 0 -1.2034 2.7049 -3.1339 H 0 0 2.3103 3.7792 -1.9490 H 0 0 -1.7163 -2.1126 2.5674 H 0 0 -0.1882 -1.0423 3.8774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 185 > 5.79467 > -9.56843 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.5030 -2.2756 -1.7121 N 0 0 5.4998 -2.0092 -2.5817 C 0 0 6.1975 -2.4579 -0.3946 C 0 0 4.1808 -1.8914 -2.3355 N 0 0 4.8459 -2.3558 -0.0317 C 0 0 3.9256 -2.0796 -1.0316 C 0 0 4.2153 -2.4780 1.1833 N 0 0 2.9394 -2.2778 0.9291 C 0 0 2.7120 -2.0369 -0.3991 N 0 0 7.1874 -2.7299 0.5309 N 0 0 -3.4931 4.7053 0.5804 P 0 0 -4.1147 3.8822 1.8239 O 0 0 -5.1552 2.6491 1.8879 P 0 0 -4.2957 1.3869 1.3682 O 0 0 -2.9793 0.6530 1.9442 P 0 0 -0.8057 -1.4962 -0.4555 C 0 0 3 0 0 0 0.3681 -2.3053 -0.2549 O 0 0 -0.3939 -0.2958 -1.3177 C 0 0 3 0 0 0 1.4420 -1.7623 -1.0378 C 0 0 3 0 0 0 1.1208 -0.2855 -1.2415 C 0 0 3 0 0 0 -1.3544 -1.1165 0.9144 C 0 0 -2.5330 -0.3435 0.7532 O 0 0 -1.8505 1.8112 1.9209 O 0 0 -3.1671 -0.0051 3.2805 O 0 0 -5.3095 2.3801 3.4747 O 0 0 -6.4485 2.8814 1.1635 O 0 0 -4.7975 5.2612 -0.1950 O 0 0 -2.4931 5.7525 0.9727 O 0 0 -2.9294 3.5539 -0.4037 O 0 0 1.5331 0.5107 -0.1363 O 0 0 -0.7996 -0.5189 -2.6675 O 0 0 5.8006 -1.8728 -3.6149 H 0 0 2.1481 -2.2917 1.6661 H 0 0 8.1497 -2.7953 0.2283 H 0 0 6.9595 -2.8656 1.5066 H 0 0 -1.5506 -2.1064 -0.9806 H 0 0 -0.8498 0.6434 -0.9910 H 0 0 1.4317 -2.3003 -1.9938 H 0 0 1.6031 0.1116 -2.1399 H 0 0 -0.6132 -0.5656 1.5017 H 0 0 -1.6012 -2.0181 1.4858 H 0 0 -1.6745 2.2829 1.0792 H 0 0 -5.9773 1.7308 3.7818 H 0 0 -4.6753 5.8907 -0.9370 H 0 0 -2.4056 3.8172 -1.1901 H 0 0 1.2294 0.0876 0.6830 H 0 0 -0.4361 -1.3707 -2.9628 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 186 > 5.80966 > -9.55344 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.1650 2.6390 -3.4968 N 0 0 -2.2146 1.3307 -3.1510 C 0 0 -1.1238 3.3959 -3.0456 C 0 0 -1.3531 0.6261 -2.3922 N 0 0 -0.1663 2.7532 -2.2451 C 0 0 -0.3453 1.4041 -1.9690 C 0 0 0.9777 3.2228 -1.6471 N 0 0 1.4850 2.1839 -1.0204 C 0 0 0.7200 1.0570 -1.1830 N 0 0 -1.0275 4.7367 -3.3695 N 0 0 -1.9269 -5.4692 -4.3770 P 0 0 -2.4064 -6.5872 -3.3168 O 0 0 -1.8278 -7.0113 -1.8719 P 0 0 -2.8197 -6.3066 -0.8135 O 0 0 -3.1788 -4.7723 -0.4728 P 0 0 -0.2458 -2.1612 -0.3749 C 0 0 3 0 0 0 -0.1550 -0.7786 -0.0030 O 0 0 0.4204 -2.2492 -1.7381 C 0 0 3 0 0 0 1.0361 -0.2348 -0.6079 C 0 0 3 0 0 0 1.5869 -1.2982 -1.5628 C 0 0 3 0 0 0 -1.6970 -2.6165 -0.3585 C 0 0 -1.7559 -4.0142 -0.5984 O 0 0 -4.0005 -4.2774 -1.7742 O 0 0 -3.8960 -4.5719 0.8305 O 0 0 -2.2442 -8.5704 -1.7568 O 0 0 -0.3685 -6.7406 -1.6533 O 0 0 -0.5092 -6.0340 -4.9097 O 0 0 -1.8794 -4.0679 -3.8432 O 0 0 -2.9104 -5.6685 -5.6431 O 0 0 2.0253 -0.7936 -2.8095 O 0 0 0.8570 -3.5660 -2.0181 O 0 0 -3.0630 0.7770 -3.5380 H 0 0 2.3968 2.1870 -0.4385 H 0 0 -0.2543 5.2945 -3.0332 H 0 0 -1.7383 5.1640 -3.9478 H 0 0 0.3190 -2.7541 0.3573 H 0 0 -0.2426 -1.9219 -2.5464 H 0 0 1.7528 -0.0612 0.2039 H 0 0 2.4323 -1.8226 -1.1002 H 0 0 -2.1463 -2.3931 0.6156 H 0 0 -2.2853 -2.0878 -1.1163 H 0 0 -4.9406 -4.5413 -1.8671 H 0 0 -1.7033 -9.2416 -2.2250 H 0 0 -0.4695 -6.9417 -5.2789 H 0 0 -2.8680 -5.0244 -6.3818 H 0 0 2.7494 -0.1687 -2.6338 H 0 0 1.3576 -3.5353 -2.8511 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 187 > 5.85019 > -9.51291 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.7963 -1.4985 -0.7379 N 0 0 -6.0108 -2.1304 0.1663 C 0 0 -6.3386 -0.3487 -1.3133 C 0 0 -4.7877 -1.7814 0.6094 N 0 0 -5.0700 0.1025 -0.9188 C 0 0 -4.3791 -0.6465 0.0215 C 0 0 -4.3308 1.1958 -1.3007 N 0 0 -3.2128 1.1121 -0.6106 C 0 0 -3.1953 0.0171 0.2100 N 0 0 -7.1015 0.3306 -2.2443 N 0 0 5.7134 -1.3317 -1.9193 P 0 0 6.0896 0.2064 -1.6045 O 0 0 5.1547 1.4835 -1.2871 P 0 0 4.5055 1.1574 0.1523 O 0 0 3.2974 1.8567 0.9598 P 0 0 0.0344 0.4707 1.0499 C 0 0 3 0 0 0 -1.3186 0.7315 1.4576 O 0 0 -0.0650 -0.5934 -0.0333 C 0 0 3 0 0 0 -2.1317 -0.4086 1.1059 C 0 0 3 0 0 0 -1.2046 -1.4487 0.4814 C 0 0 3 0 0 0 0.6950 1.7641 0.5940 C 0 0 1.9899 1.4964 0.0847 O 0 0 3.1639 0.9330 2.2804 O 0 0 3.4969 3.3183 1.2368 O 0 0 6.2146 2.6608 -0.9668 O 0 0 4.1631 1.8137 -2.3644 O 0 0 4.7653 -1.7679 -0.6837 O 0 0 6.8925 -2.2356 -2.1334 O 0 0 4.6891 -1.2672 -3.1671 O 0 0 -0.7339 -2.3217 1.5068 O 0 0 1.1401 -1.3115 -0.1962 O 0 0 -6.4241 -3.0395 0.5897 H 0 0 -2.3926 1.8138 -0.6722 H 0 0 -8.0106 -0.0277 -2.5030 H 0 0 -6.7589 1.1814 -2.6698 H 0 0 0.5838 0.0754 1.9133 H 0 0 -0.3408 -0.1386 -0.9926 H 0 0 -2.6078 -0.7637 2.0270 H 0 0 -1.6578 -2.0669 -0.2995 H 0 0 0.7405 2.4842 1.4190 H 0 0 0.1073 2.2401 -0.1983 H 0 0 3.0585 -0.0360 2.1704 H 0 0 6.8921 2.5123 -0.2734 H 0 0 3.9615 -1.2388 -0.4929 H 0 0 5.0505 -1.1510 -4.0715 H 0 0 -1.5012 -2.8182 1.8395 H 0 0 0.9638 -2.0398 -0.8159 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 188 > 5.88615 > -9.47695 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -6.6121 0.4414 3.5051 N 0 0 -5.4709 0.1379 4.1677 C 0 0 -6.5206 1.0425 2.2834 C 0 0 -4.1956 0.3478 3.7884 N 0 0 -5.2310 1.3061 1.7952 C 0 0 -4.1508 0.9380 2.5837 C 0 0 -4.7988 1.8905 0.6288 N 0 0 -3.4847 1.8804 0.7064 C 0 0 -3.0424 1.3085 1.8690 N 0 0 -7.6577 1.3732 1.5702 N 0 0 -0.0986 -2.5942 -4.0853 P 0 0 0.6394 -1.5780 -3.0741 O 0 0 0.3649 -1.2284 -1.5230 P 0 0 1.3882 -0.0249 -1.1906 O 0 0 1.5214 1.4643 -1.8011 P 0 0 0.3781 1.6815 1.2606 C 0 0 3 0 0 0 -0.8363 0.9070 1.1387 O 0 0 0.3900 2.2281 2.6854 C 0 0 3 0 0 0 -1.6647 1.1354 2.2929 C 0 0 3 0 0 0 -1.0880 2.3512 3.0008 C 0 0 3 0 0 0 0.3579 2.7889 0.2088 C 0 0 0.3042 2.2849 -1.1221 O 0 0 2.8604 2.0467 -1.1060 O 0 0 1.5315 1.5174 -3.3016 O 0 0 -1.0858 -0.5151 -1.5425 O 0 0 0.4662 -2.4024 -0.5933 O 0 0 -1.5443 -1.9140 -4.3334 O 0 0 -0.1607 -4.0195 -3.6187 O 0 0 0.6550 -2.3880 -5.4995 O 0 0 -1.3605 2.3329 4.3874 O 0 0 1.0143 1.2777 3.5489 O 0 0 -5.6029 -0.3379 5.1336 H 0 0 -2.8136 2.2714 -0.0459 H 0 0 -8.5684 1.1667 1.9573 H 0 0 -7.5864 1.8152 0.6636 H 0 0 1.2158 1.0000 1.0898 H 0 0 0.9349 3.1697 2.7971 H 0 0 -1.6261 0.2337 2.9160 H 0 0 -1.4896 3.2800 2.5777 H 0 0 1.2334 3.4388 0.3069 H 0 0 -0.5303 3.4173 0.3297 H 0 0 3.7332 1.7884 -1.4713 H 0 0 -1.2272 0.2589 -2.1280 H 0 0 -1.5827 -0.9890 -4.6572 H 0 0 1.5168 -2.8329 -5.6456 H 0 0 -0.8608 3.0620 4.7923 H 0 0 0.5958 0.4114 3.4120 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 189 > 5.92821 > -9.43489 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2189 4.0253 2.5312 N 0 0 -0.0054 2.7495 2.1398 C 0 0 1.2497 4.7126 1.9605 C 0 0 0.6645 2.0197 1.2287 N 0 0 2.0143 4.0371 0.9961 C 0 0 1.6686 2.7278 0.6908 C 0 0 3.0963 4.4388 0.2511 N 0 0 3.4010 3.3989 -0.4945 C 0 0 2.5659 2.3344 -0.2654 N 0 0 1.5165 6.0191 2.3244 N 0 0 -3.0864 -5.5369 -2.5547 P 0 0 -3.8552 -4.7061 -1.4068 O 0 0 -3.4011 -3.5371 -0.3917 P 0 0 -2.0899 -4.1441 0.3288 O 0 0 -0.9350 -3.4639 1.2283 P 0 0 1.5015 -0.9097 -0.4783 C 0 0 3 0 0 0 2.5003 -0.0018 0.0110 O 0 0 0.6217 -0.0935 -1.4131 C 0 0 3 0 0 0 2.6598 1.0590 -0.9518 C 0 0 3 0 0 0 1.6420 0.8146 -2.0669 C 0 0 3 0 0 0 0.7578 -1.5406 0.6897 C 0 0 -0.2309 -2.4321 0.2014 O 0 0 -1.7572 -2.5058 2.2391 O 0 0 -0.0010 -4.4325 1.8927 O 0 0 -2.8091 -2.3904 -1.3649 O 0 0 -4.4706 -3.0675 0.5502 O 0 0 -2.4466 -4.4017 -3.5116 O 0 0 -3.9411 -6.5326 -3.2841 O 0 0 -1.7966 -6.1819 -1.8264 O 0 0 1.0610 2.0022 -2.5689 O 0 0 -0.0239 -0.9211 -2.3636 O 0 0 -0.8359 2.2494 2.6263 H 0 0 4.2070 3.3584 -1.2148 H 0 0 2.2790 6.5281 1.8982 H 0 0 0.9421 6.4704 3.0231 H 0 0 2.0064 -1.7053 -1.0429 H 0 0 -0.1418 0.4794 -0.8762 H 0 0 3.6788 0.9833 -1.3498 H 0 0 2.1262 0.2997 -2.9061 H 0 0 1.4624 -2.0807 1.3321 H 0 0 0.2783 -0.7760 1.3095 H 0 0 -2.2117 -2.9104 3.0085 H 0 0 -3.4356 -1.8033 -1.8390 H 0 0 -1.8597 -3.7234 -3.1144 H 0 0 -1.9097 -7.0042 -1.3038 H 0 0 0.3751 1.7461 -3.2085 H 0 0 -0.5013 -0.3408 -2.9805 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 190 > 5.95251 > -9.41059 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.9067 -2.2833 2.7244 N 0 0 -2.4060 -2.0613 1.4869 C 0 0 -2.1222 -2.0098 3.8059 C 0 0 -1.1933 -1.5894 1.1422 N 0 0 -0.8348 -1.5100 3.5535 C 0 0 -0.4528 -1.3309 2.2307 C 0 0 0.1787 -1.1420 4.4045 N 0 0 1.1561 -0.7451 3.6191 C 0 0 0.8223 -0.8367 2.2914 N 0 0 -2.5885 -2.2201 5.0902 N 0 0 0.8832 4.2141 -2.0135 P 0 0 -0.6840 4.4845 -2.2807 O 0 0 -1.9737 3.5333 -2.4638 P 0 0 -1.5292 2.4880 -3.6110 O 0 0 -1.2668 0.8964 -3.6116 P 0 0 1.3369 -0.5969 -1.0966 C 0 0 3 0 0 0 0.9342 0.0727 0.1126 O 0 0 1.8118 -1.9639 -0.6372 C 0 0 3 0 0 0 1.7103 -0.4642 1.2032 C 0 0 3 0 0 0 2.5335 -1.6288 0.6534 C 0 0 3 0 0 0 0.1711 -0.6597 -2.0707 C 0 0 -0.1615 0.6681 -2.4563 O 0 0 -2.6293 0.2884 -2.9858 O 0 0 -0.8992 0.3349 -4.9549 O 0 0 -1.9980 2.6533 -1.1074 O 0 0 -3.2549 4.2592 -2.7534 O 0 0 0.8940 3.2080 -0.7487 O 0 0 1.7106 5.4520 -1.8270 O 0 0 1.3393 3.2724 -3.2445 O 0 0 3.8516 -1.1646 0.3639 O 0 0 2.6303 -2.6109 -1.5883 O 0 0 -3.0725 -2.2951 0.6638 H 0 0 2.1207 -0.3839 3.9498 H 0 0 -3.5231 -2.5796 5.2289 H 0 0 -2.0062 -2.0121 5.8902 H 0 0 2.1515 -0.0119 -1.5430 H 0 0 0.9562 -2.6136 -0.4185 H 0 0 2.3444 0.3500 1.5730 H 0 0 2.6246 -2.4882 1.3246 H 0 0 -0.7102 -1.1099 -1.6035 H 0 0 0.4397 -1.2348 -2.9620 H 0 0 -2.9375 0.6148 -2.1136 H 0 0 -2.3551 3.0576 -0.2883 H 0 0 1.7512 2.9835 -0.3287 H 0 0 1.5162 3.6864 -4.1158 H 0 0 4.2690 -0.9305 1.2106 H 0 0 3.4093 -2.0497 -1.7434 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 191 > 5.95385 > -9.40925 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3762 0.1708 3.4671 N 0 0 -1.4804 -0.2615 2.1890 C 0 0 -0.2064 -0.0408 4.1345 C 0 0 -0.5605 -0.8918 1.4338 N 0 0 0.8152 -0.7073 3.4398 C 0 0 0.5694 -1.0911 2.1283 C 0 0 2.0800 -1.0791 3.8246 N 0 0 2.5909 -1.6837 2.7744 C 0 0 1.7144 -1.7195 1.7199 N 0 0 -0.0499 0.3824 5.4409 N 0 0 -3.2647 4.5105 -2.1442 P 0 0 -3.3556 2.9970 -1.5993 O 0 0 -2.2575 1.9223 -1.1115 P 0 0 -0.9840 2.1622 -2.0688 O 0 0 0.4887 1.5056 -2.0859 P 0 0 1.6523 -1.9139 -1.7999 C 0 0 3 0 0 0 2.0275 -1.2878 -0.5620 O 0 0 0.5451 -2.8866 -1.4064 C 0 0 3 0 0 0 2.0018 -2.3226 0.4348 C 0 0 3 0 0 0 1.0066 -3.3882 -0.0439 C 0 0 3 0 0 0 1.3432 -0.8590 -2.8528 C 0 0 0.2405 -0.0387 -2.4928 O 0 0 1.1529 2.1605 -3.4083 O 0 0 1.2767 1.7155 -0.8256 O 0 0 -1.7720 2.4911 0.3213 O 0 0 -2.7545 0.5063 -1.0789 O 0 0 -2.2245 5.2453 -1.1487 O 0 0 -4.5851 5.2132 -2.2743 O 0 0 -2.4375 4.4088 -3.5289 O 0 0 1.6938 -4.6256 -0.2126 O 0 0 -0.7132 -2.2421 -1.2705 O 0 0 -2.4356 -0.0742 1.7113 H 0 0 3.5828 -2.1120 2.7203 H 0 0 -0.8111 0.8559 5.9079 H 0 0 0.8183 0.2235 5.9340 H 0 0 2.5264 -2.4860 -2.1403 H 0 0 0.4333 -3.6831 -2.1484 H 0 0 3.0163 -2.7376 0.4930 H 0 0 0.1770 -3.5620 0.6488 H 0 0 1.0986 -1.3409 -3.8045 H 0 0 2.2263 -0.2305 -3.0119 H 0 0 0.6792 2.0816 -4.2636 H 0 0 -1.4329 3.4084 0.3858 H 0 0 -1.3089 4.9008 -1.0812 H 0 0 -2.9090 4.1300 -4.3424 H 0 0 2.0147 -4.9010 0.6633 H 0 0 -0.5964 -1.4723 -0.6879 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 192 > 5.9772 > -9.3859 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6231 -3.8282 0.1339 N 0 0 -2.6398 -3.2204 0.8380 C 0 0 -4.2650 -3.1195 -0.8391 C 0 0 -2.1741 -1.9630 0.7190 N 0 0 -3.8535 -1.7926 -1.0417 C 0 0 -2.8285 -1.2994 -0.2460 C 0 0 -4.2892 -0.8319 -1.9220 N 0 0 -3.5443 0.2226 -1.6709 C 0 0 -2.6394 -0.0106 -0.6667 N 0 0 -5.2743 -3.6957 -1.5878 N 0 0 5.2169 1.7679 -2.3636 P 0 0 4.0304 0.6819 -2.2510 O 0 0 2.5307 0.7756 -1.6646 P 0 0 2.7088 1.2770 -0.1414 O 0 0 3.1271 0.4934 1.2073 P 0 0 -0.0408 0.7630 1.4508 C 0 0 3 0 0 0 -0.4491 0.3105 0.1499 O 0 0 -1.3412 1.0823 2.1666 C 0 0 3 0 0 0 -1.6854 0.9722 -0.1844 C 0 0 3 0 0 0 -2.1515 1.7300 1.0595 C 0 0 3 0 0 0 0.7900 -0.3066 2.1459 C 0 0 1.9739 -0.6189 1.4179 O 0 0 4.4075 -0.3846 0.7520 O 0 0 3.3846 1.3829 2.3892 O 0 0 1.9056 2.0642 -2.4145 O 0 0 1.7261 -0.4813 -1.8268 O 0 0 5.6129 2.0811 -0.8279 O 0 0 4.8864 2.9881 -3.1728 O 0 0 6.4866 0.9308 -2.9084 O 0 0 -1.7818 3.1020 0.9264 O 0 0 -1.1397 1.9215 3.2834 O 0 0 -2.1638 -3.8289 1.5994 H 0 0 -3.6123 1.1750 -2.1794 H 0 0 -5.5386 -4.6563 -1.4167 H 0 0 -5.7449 -3.1678 -2.3104 H 0 0 0.5600 1.6701 1.3174 H 0 0 -1.8343 0.1612 2.4990 H 0 0 -1.4697 1.6476 -1.0209 H 0 0 -3.2292 1.6941 1.2461 H 0 0 0.2229 -1.2395 2.2257 H 0 0 1.0695 0.0061 3.1571 H 0 0 4.3214 -0.9858 -0.0180 H 0 0 2.3843 2.9190 -2.3672 H 0 0 5.8566 1.3351 -0.2394 H 0 0 6.5458 0.7310 -3.8668 H 0 0 -2.2990 3.4727 0.1909 H 0 0 -2.0162 2.1842 3.6121 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 193 > 5.98983 > -9.37327 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.3618 1.1462 6.2322 N 0 0 -2.1998 0.8386 5.6121 C 0 0 -4.4784 1.3310 5.4719 C 0 0 -1.9646 0.6835 4.2965 N 0 0 -4.3407 1.1810 4.0830 C 0 0 -3.0856 0.8629 3.5818 C 0 0 -5.2544 1.2979 3.0650 N 0 0 -4.5718 1.0588 1.9672 C 0 0 -3.2515 0.7815 2.2250 N 0 0 -5.6883 1.6522 6.0579 N 0 0 -1.0421 4.3936 3.3802 P 0 0 0.1788 3.3879 3.6959 O 0 0 1.1339 3.2546 4.9897 P 0 0 2.1818 2.0859 4.6266 O 0 0 2.9641 1.6537 3.2851 P 0 0 -0.0207 -0.0983 1.4518 C 0 0 3 0 0 0 -0.9746 0.9734 1.6253 O 0 0 -0.8395 -1.3834 1.4985 C 0 0 3 0 0 0 -2.2686 0.5129 1.1907 C 0 0 3 0 0 0 -2.0939 -0.9470 0.7687 C 0 0 3 0 0 0 1.0686 0.0296 2.5038 C 0 0 1.8128 1.2149 2.2378 O 0 0 3.5004 3.0485 2.6677 O 0 0 4.0372 0.6242 3.4947 O 0 0 2.0277 4.6011 4.9516 O 0 0 0.4046 3.0472 6.2853 O 0 0 -0.3426 5.8506 3.3308 O 0 0 -2.2008 4.3029 4.3297 O 0 0 -1.4208 4.1164 1.8350 O 0 0 -3.2020 -1.7826 1.0199 O 0 0 -1.1569 -1.7614 2.8308 O 0 0 -1.3444 0.6984 6.2637 H 0 0 -4.9742 1.0700 0.9632 H 0 0 -5.7456 1.7535 7.0620 H 0 0 -6.5144 1.7909 5.4921 H 0 0 0.4079 0.0404 0.4507 H 0 0 -0.3434 -2.2303 1.0148 H 0 0 -2.5549 1.1233 0.3255 H 0 0 -1.8877 -0.9741 -0.3095 H 0 0 1.7492 -0.8263 2.4633 H 0 0 0.6465 0.1115 3.5096 H 0 0 2.8488 3.7371 2.4175 H 0 0 2.5403 4.8178 4.1450 H 0 0 0.4133 5.9923 2.7222 H 0 0 -1.9873 3.3468 1.6162 H 0 0 -3.9547 -1.4311 0.5147 H 0 0 -0.3407 -2.0864 3.2471 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 194 > 6.03021 > -9.33289 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -5.1692 -2.5604 1.6576 N 0 0 -3.8401 -2.3061 1.6843 C 0 0 -5.9631 -1.8052 0.8454 C 0 0 -3.1467 -1.3771 0.9994 N 0 0 -5.3349 -0.8054 0.0859 C 0 0 -3.9604 -0.6559 0.2136 C 0 0 -5.8407 0.1066 -0.8081 N 0 0 -4.7986 0.7981 -1.2149 C 0 0 -3.6336 0.3753 -0.6257 N 0 0 -7.3266 -2.0253 0.7836 N 0 0 6.8107 1.2681 -1.8827 P 0 0 5.4038 0.7254 -1.3110 O 0 0 4.2474 -0.1611 -2.0037 P 0 0 3.0825 -0.2544 -0.8916 O 0 0 3.0553 -0.9649 0.5578 P 0 0 -0.2350 0.2120 -0.1873 C 0 0 3 0 0 0 -1.3607 -0.0909 -1.0258 O 0 0 -0.7836 1.0758 0.9374 C 0 0 3 0 0 0 -2.3315 0.9645 -0.8763 C 0 0 3 0 0 0 -1.8019 1.9178 0.1967 C 0 0 3 0 0 0 0.4279 -1.0766 0.2789 C 0 0 1.5451 -0.7838 1.1039 O 0 0 3.1779 -2.5417 0.2188 O 0 0 4.1102 -0.4659 1.5037 O 0 0 3.6222 0.8314 -3.1160 O 0 0 4.7081 -1.4849 -2.5404 O 0 0 7.4979 1.9649 -0.5956 O 0 0 6.7052 2.1635 -3.0827 O 0 0 7.7067 -0.0566 -2.1100 O 0 0 -2.8103 2.4172 1.0536 O 0 0 0.2336 1.8734 1.5149 O 0 0 -3.2568 -2.9362 2.3470 H 0 0 -4.8259 1.6121 -1.9267 H 0 0 -7.7414 -2.7549 1.3470 H 0 0 -7.9132 -1.4637 0.1813 H 0 0 0.4881 0.7885 -0.7793 H 0 0 -1.2535 0.4830 1.7296 H 0 0 -2.3940 1.4831 -1.8405 H 0 0 -1.3123 2.7775 -0.2778 H 0 0 0.7227 -1.6826 -0.5845 H 0 0 -0.2732 -1.6876 0.8569 H 0 0 2.5536 -2.9497 -0.4176 H 0 0 3.2972 1.7130 -2.8347 H 0 0 7.6041 1.4396 0.2259 H 0 0 7.5494 -0.6033 -2.9090 H 0 0 -2.3740 2.9455 1.7434 H 0 0 -0.1895 2.4650 2.1601 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 195 > 6.05644 > -9.30666 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 6.2848 -0.9203 -0.6468 N 0 0 5.6269 -0.8457 0.5342 C 0 0 5.5625 -1.1109 -1.7887 C 0 0 4.3036 -0.9335 0.7677 N 0 0 4.1694 -1.2154 -1.6540 C 0 0 3.6313 -1.1173 -0.3793 C 0 0 3.1758 -1.4067 -2.5833 N 0 0 2.0572 -1.4234 -1.8899 C 0 0 2.2780 -1.2500 -0.5496 N 0 0 6.1892 -1.1953 -3.0178 N 0 0 -3.2317 3.2743 3.5728 P 0 0 -3.6293 2.7094 2.1162 O 0 0 -3.2151 3.1676 0.6247 P 0 0 -4.0849 2.1907 -0.3231 O 0 0 -3.9978 0.5978 -0.5758 P 0 0 -1.0267 -1.2912 0.1394 C 0 0 3 0 0 0 0.1467 -0.4621 0.0362 O 0 0 -0.5173 -2.7226 0.1656 C 0 0 3 0 0 0 1.2838 -1.2128 0.5079 C 0 0 3 0 0 0 0.7557 -2.5697 0.9710 C 0 0 3 0 0 0 -1.9624 -1.0055 -1.0251 C 0 0 -2.4395 0.3303 -0.9061 O 0 0 -4.2049 -0.0312 0.9001 O 0 0 -4.9602 0.0854 -1.6080 O 0 0 -3.9490 4.5976 0.4547 O 0 0 -1.7397 3.1779 0.3532 O 0 0 -3.6703 4.8297 3.5262 O 0 0 -3.8180 2.5088 4.7233 O 0 0 -1.6177 3.3412 3.5726 O 0 0 1.6641 -3.6311 0.7575 O 0 0 -1.4373 -3.6043 0.7815 O 0 0 6.2511 -0.6952 1.4083 H 0 0 1.0693 -1.5568 -2.3080 H 0 0 5.6521 -1.3387 -3.8623 H 0 0 7.1956 -1.1160 -3.0726 H 0 0 -1.5237 -1.0272 1.0814 H 0 0 -0.3009 -3.1076 -0.8370 H 0 0 1.7184 -0.6593 1.3476 H 0 0 0.5266 -2.5349 2.0434 H 0 0 -2.8021 -1.7080 -1.0395 H 0 0 -1.4339 -1.0734 -1.9809 H 0 0 -3.6246 0.2730 1.6300 H 0 0 -3.7778 5.1254 -0.3541 H 0 0 -3.3200 5.3997 2.8089 H 0 0 -1.1088 2.5183 3.7334 H 0 0 1.2053 -4.4578 0.9846 H 0 0 -1.6325 -3.2685 1.6728 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 196 > 6.12089 > -9.24221 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.1920 -1.2363 -3.4489 N 0 0 -3.3420 -0.0362 -2.8404 C 0 0 -2.5836 -2.2468 -2.7630 C 0 0 -2.9620 0.3336 -1.6024 N 0 0 -2.1508 -1.9642 -1.4585 C 0 0 -2.3661 -0.6868 -0.9652 C 0 0 -1.5210 -2.7413 -0.5188 N 0 0 -1.3535 -1.9535 0.5228 C 0 0 -1.8297 -0.6907 0.2987 N 0 0 -2.4070 -3.4897 -3.3412 N 0 0 1.4103 0.5913 -2.4546 P 0 0 2.5564 1.4596 -1.7309 O 0 0 3.9842 1.1157 -1.0713 P 0 0 3.6762 0.0296 0.0784 O 0 0 3.1387 0.1429 1.5936 P 0 0 -0.2498 2.1623 1.6313 C 0 0 3 0 0 0 -0.9638 1.4558 0.5935 O 0 0 -0.7831 1.6307 2.9577 C 0 0 3 0 0 0 -1.8082 0.4522 1.1910 C 0 0 3 0 0 0 -1.2625 0.2392 2.5979 C 0 0 3 0 0 0 1.2491 1.9597 1.4142 C 0 0 1.5890 0.5837 1.4913 O 0 0 3.0358 -1.4076 2.0467 O 0 0 3.9919 0.9821 2.5004 O 0 0 4.7435 0.2431 -2.2007 O 0 0 4.7591 2.3108 -0.5970 O 0 0 2.0522 0.2025 -3.8862 O 0 0 0.0807 1.2798 -2.5576 O 0 0 1.3761 -0.8158 -1.6634 O 0 0 -2.2449 -0.2336 3.4979 O 0 0 -1.8918 2.4466 3.3399 O 0 0 -3.8331 0.7294 -3.4313 H 0 0 -0.8899 -2.2584 1.4502 H 0 0 -2.7302 -3.6521 -4.2850 H 0 0 -1.9553 -4.2366 -2.8312 H 0 0 -0.4787 3.2276 1.5116 H 0 0 -0.0558 1.6545 3.7742 H 0 0 -2.8356 0.8374 1.2260 H 0 0 -0.4111 -0.4476 2.6191 H 0 0 1.8123 2.5176 2.1690 H 0 0 1.5324 2.3262 0.4251 H 0 0 2.5050 -2.0250 1.4998 H 0 0 4.3457 -0.6037 -2.4934 H 0 0 2.9123 -0.2657 -3.9190 H 0 0 0.9294 -0.8566 -0.7917 H 0 0 -2.5708 -1.0838 3.1571 H 0 0 -2.2967 2.0333 4.1216 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 197 > 6.13055 > -9.23255 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.6232 -0.5026 -3.6538 N 0 0 -2.3313 0.6463 -3.0002 C 0 0 -2.8198 -1.6390 -2.9247 C 0 0 -2.1961 0.8504 -1.6760 N 0 0 -2.7010 -1.5332 -1.5303 C 0 0 -2.3914 -0.2915 -0.9975 C 0 0 -2.8355 -2.4642 -0.5306 N 0 0 -2.6106 -1.8041 0.5863 C 0 0 -2.3170 -0.4873 0.3599 N 0 0 -3.1195 -2.8364 -3.5465 N 0 0 1.7251 -0.4609 -2.1463 P 0 0 3.1621 -0.5671 -1.4225 O 0 0 4.4133 0.4470 -1.3364 P 0 0 4.0074 1.5394 -0.2252 O 0 0 3.3545 1.4951 1.2473 P 0 0 0.0287 1.3543 2.1782 C 0 0 3 0 0 0 -0.7478 1.1247 0.9809 O 0 0 -0.9404 1.1757 3.3372 C 0 0 3 0 0 0 -2.0210 0.5472 1.3331 C 0 0 3 0 0 0 -1.8921 0.1278 2.7946 C 0 0 3 0 0 0 1.1789 0.3506 2.1969 C 0 0 2.0280 0.5896 1.0804 O 0 0 4.3510 0.5583 2.1085 O 0 0 3.1164 2.8496 1.8510 O 0 0 5.5646 -0.4401 -0.6303 O 0 0 4.8250 1.0297 -2.6577 O 0 0 1.1860 1.0127 -1.7581 O 0 0 0.7743 -1.5719 -1.8086 O 0 0 2.0588 -0.3293 -3.7215 O 0 0 -3.1299 0.1360 3.4767 O 0 0 -1.6243 2.4125 3.5360 O 0 0 -2.1862 1.5182 -3.6288 H 0 0 -2.6506 -2.2414 1.5740 H 0 0 -3.1923 -2.8716 -4.5541 H 0 0 -3.2609 -3.6779 -3.0043 H 0 0 0.4137 2.3771 2.1128 H 0 0 -0.4650 0.8987 4.2823 H 0 0 -2.7958 1.3146 1.2097 H 0 0 -1.4335 -0.8613 2.9041 H 0 0 0.8157 -0.6767 2.0972 H 0 0 1.7539 0.4252 3.1257 H 0 0 4.4793 -0.3764 1.8455 H 0 0 5.3625 -0.9307 0.1927 H 0 0 1.7445 1.7922 -1.9636 H 0 0 2.2706 -1.1405 -4.2306 H 0 0 -3.7223 -0.4842 3.0191 H 0 0 -2.3256 2.2512 4.1903 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 198 > 6.13533 > -9.22777 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4924 -2.4993 6.1816 N 0 0 0.1101 -1.3589 5.7691 C 0 0 -0.9172 -3.3924 5.2413 C 0 0 0.3674 -0.9489 4.5119 N 0 0 -0.6952 -3.0596 3.8961 C 0 0 -0.0672 -1.8539 3.6212 C 0 0 -0.9901 -3.7260 2.7312 N 0 0 -0.5502 -2.9442 1.7681 C 0 0 0.0109 -1.7942 2.2548 N 0 0 -1.5372 -4.5705 5.6126 N 0 0 -2.1772 5.5080 -3.3465 P 0 0 -1.7621 4.0215 -2.8812 O 0 0 -0.5964 3.4969 -1.8976 P 0 0 -0.6887 1.8892 -1.9699 O 0 0 -0.6919 0.8562 -3.2095 P 0 0 0.8652 -0.6621 -0.8321 C 0 0 3 0 0 0 -0.1008 -0.5910 0.2314 O 0 0 2.0311 -1.4431 -0.2489 C 0 0 3 0 0 0 0.5970 -0.7069 1.4898 C 0 0 3 0 0 0 2.0766 -0.9173 1.1724 C 0 0 3 0 0 0 0.2474 -1.3260 -2.0549 C 0 0 -0.8798 -0.5998 -2.5345 O 0 0 -2.1275 1.1221 -3.9063 O 0 0 0.4769 0.9862 -4.1430 O 0 0 0.7659 3.8380 -2.6984 O 0 0 -0.6538 4.0578 -0.5065 O 0 0 -0.9295 5.9947 -4.2522 O 0 0 -2.5299 6.4464 -2.2294 O 0 0 -3.3556 5.2852 -4.4289 O 0 0 2.7383 0.3465 1.2003 O 0 0 3.2347 -1.2477 -0.9603 O 0 0 0.4272 -0.6859 6.5583 H 0 0 -0.6139 -3.1633 0.7111 H 0 0 -1.6775 -4.7739 6.5928 H 0 0 -1.8503 -5.2313 4.9145 H 0 0 1.1676 0.3622 -1.0779 H 0 0 1.8065 -2.5162 -0.2353 H 0 0 0.4146 0.2202 2.0450 H 0 0 2.6074 -1.5856 1.8573 H 0 0 -0.1169 -2.3268 -1.8007 H 0 0 0.9782 -1.4278 -2.8637 H 0 0 -2.9374 1.0608 -3.3564 H 0 0 0.8746 3.5024 -3.6137 H 0 0 -0.6485 5.4378 -5.0091 H 0 0 -4.2638 5.0998 -4.1083 H 0 0 2.7101 0.6680 2.1177 H 0 0 3.4554 -0.3015 -0.9202 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 199 > 6.13706 > -9.22604 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.2870 4.0057 -2.0495 N 0 0 0.0621 3.1169 -1.0909 C 0 0 -0.7082 3.5328 -3.2574 C 0 0 0.0549 1.7723 -1.1483 N 0 0 -0.7493 2.1389 -3.4209 C 0 0 -0.3649 1.3441 -2.3490 C 0 0 -1.1149 1.3631 -4.4936 N 0 0 -0.9571 0.1230 -4.0861 C 0 0 -0.5082 0.0548 -2.7902 N 0 0 -1.0749 4.4009 -4.2689 N 0 0 -1.2220 1.4778 3.2476 P 0 0 0.0327 0.4715 3.1395 O 0 0 1.5970 0.6878 3.4741 P 0 0 2.2968 -0.6648 2.9328 O 0 0 1.9506 -2.2168 3.2149 P 0 0 0.4484 -1.1766 0.1580 C 0 0 3 0 0 0 0.8771 -1.0158 -1.2106 O 0 0 -1.0792 -1.1518 0.1368 C 0 0 3 0 0 0 -0.2498 -1.1920 -2.0868 C 0 0 3 0 0 0 -1.3924 -1.7225 -1.2285 C 0 0 3 0 0 0 1.0984 -2.4416 0.7153 C 0 0 0.8356 -2.5921 2.1036 O 0 0 3.2778 -3.0020 2.7258 O 0 0 1.5401 -2.5224 4.6263 O 0 0 2.0679 1.7977 2.3972 O 0 0 1.9039 1.0218 4.9040 O 0 0 -2.5194 0.5569 2.9694 O 0 0 -1.1262 2.6815 2.3550 O 0 0 -1.3373 1.8326 4.8194 O 0 0 -2.6697 -1.3428 -1.6999 O 0 0 -1.6713 -1.9096 1.1723 O 0 0 0.3918 3.5470 -0.1514 H 0 0 -1.1531 -0.7611 -4.6776 H 0 0 -1.0307 5.3986 -4.1123 H 0 0 -1.3864 4.0481 -5.1636 H 0 0 0.8150 -0.3157 0.7228 H 0 0 -1.4510 -0.1243 0.2197 H 0 0 0.0344 -1.9274 -2.8487 H 0 0 -1.3596 -2.8186 -1.1947 H 0 0 2.1777 -2.4199 0.5276 H 0 0 0.7208 -3.3308 0.1990 H 0 0 4.0555 -3.0332 3.3225 H 0 0 1.8418 2.7385 2.5576 H 0 0 -2.6590 -0.2437 3.5183 H 0 0 -1.4133 1.1001 5.4673 H 0 0 -3.3268 -1.6578 -1.0565 H 0 0 -2.6346 -1.8783 1.0458 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 200 > 6.20952 > -9.15358 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5148 0.7484 -2.1275 N 0 0 2.2274 0.5477 -1.7639 C 0 0 4.4457 -0.1848 -1.7770 C 0 0 1.6996 -0.4818 -1.0767 N 0 0 3.9942 -1.3025 -1.0572 C 0 0 2.6425 -1.3776 -0.7510 C 0 0 4.6633 -2.3962 -0.5651 N 0 0 3.7412 -3.1203 0.0308 C 0 0 2.4977 -2.5457 -0.0513 N 0 0 5.7744 -0.0217 -2.1208 N 0 0 -2.1797 4.8813 3.3108 P 0 0 -2.7178 3.6009 2.4866 O 0 0 -2.2262 2.9560 1.0917 P 0 0 -3.2767 1.7647 0.8059 O 0 0 -3.3453 0.6572 -0.3671 P 0 0 -0.7909 -2.0783 0.7118 C 0 0 3 0 0 0 0.5624 -2.0615 1.1915 O 0 0 -0.7429 -2.7539 -0.6510 C 0 0 3 0 0 0 1.2958 -3.1126 0.5323 C 0 0 3 0 0 0 0.3273 -3.8011 -0.4298 C 0 0 3 0 0 0 -1.3374 -0.6601 0.6767 C 0 0 -2.7022 -0.6718 0.2942 O 0 0 -4.9192 0.2887 -0.4299 O 0 0 -2.7519 1.0703 -1.6821 O 0 0 -2.6210 4.0755 -0.0064 O 0 0 -0.7808 2.5523 1.0708 O 0 0 -2.6478 6.1360 2.4066 O 0 0 -0.7181 4.8401 3.6454 O 0 0 -3.1755 4.9412 4.5827 O 0 0 0.9144 -4.2114 -1.6487 O 0 0 -1.9909 -3.3379 -0.9769 O 0 0 1.5289 1.3204 -2.0665 H 0 0 3.9128 -4.0612 0.5361 H 0 0 6.4637 -0.7121 -1.8563 H 0 0 6.0603 0.7987 -2.6377 H 0 0 -1.3953 -2.6771 1.4061 H 0 0 -0.4672 -2.0615 -1.4540 H 0 0 1.6184 -3.8175 1.3076 H 0 0 -0.1138 -4.6868 0.0438 H 0 0 -1.2547 -0.2028 1.6689 H 0 0 -0.7579 -0.0385 -0.0136 H 0 0 -5.5266 0.8921 -0.9086 H 0 0 -3.5466 4.3983 -0.0422 H 0 0 -2.3656 7.0390 2.6655 H 0 0 -2.9958 5.5908 5.2956 H 0 0 1.6131 -4.8533 -1.4347 H 0 0 -1.8731 -3.8316 -1.8062 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 201 > 6.23977 > -9.12333 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.2858 0.5156 -3.2398 N 0 0 -3.0107 0.6569 -2.8083 C 0 0 -5.2578 0.2331 -2.3257 C 0 0 -2.5308 0.5568 -1.5545 N 0 0 -4.8593 0.1075 -0.9855 C 0 0 -3.5145 0.2789 -0.6861 C 0 0 -5.5778 -0.1676 0.1523 N 0 0 -4.6912 -0.1656 1.1236 C 0 0 -3.4247 0.1018 0.6685 N 0 0 -6.5748 0.0792 -2.7166 N 0 0 3.5800 -1.8672 -1.5406 P 0 0 3.9993 -0.9408 -0.2890 O 0 0 5.0008 0.3185 -0.1640 P 0 0 4.3435 1.4703 -1.0811 O 0 0 2.9714 2.3120 -0.9791 P 0 0 -0.1002 0.8739 0.9530 C 0 0 3 0 0 0 -1.4572 1.3048 1.1361 O 0 0 -0.1788 -0.6044 0.6057 C 0 0 3 0 0 0 -2.2484 0.1615 1.5157 C 0 0 3 0 0 0 -1.3268 -1.0585 1.4827 C 0 0 3 0 0 0 0.5765 1.7308 -0.1061 C 0 0 1.9168 1.3042 -0.2850 O 0 0 3.2823 3.4007 0.1761 O 0 0 2.5192 2.9079 -2.2811 O 0 0 4.7617 0.8321 1.3503 O 0 0 6.4319 0.0042 -0.4903 O 0 0 2.9759 -0.8252 -2.6193 O 0 0 2.6538 -2.9995 -1.2035 O 0 0 4.9763 -2.3283 -2.2098 O 0 0 -1.9538 -2.2244 0.9849 O 0 0 1.0241 -1.2720 0.9398 O 0 0 -2.2787 0.8809 -3.5768 H 0 0 -4.9048 -0.3515 2.1675 H 0 0 -6.8222 0.1787 -3.6917 H 0 0 -7.2940 -0.1291 -2.0372 H 0 0 0.4342 1.0045 1.9038 H 0 0 -0.3895 -0.7755 -0.4555 H 0 0 -2.5993 0.3384 2.5395 H 0 0 -0.9673 -1.2804 2.4954 H 0 0 0.5537 2.7836 0.1979 H 0 0 0.0509 1.6631 -1.0642 H 0 0 3.5980 3.0911 1.0512 H 0 0 3.8443 1.0038 1.6520 H 0 0 3.5292 -0.0687 -2.9084 H 0 0 5.4737 -3.0704 -1.8051 H 0 0 -1.2768 -2.9195 0.9251 H 0 0 0.8911 -2.2193 0.7658 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 202 > 6.26508 > -9.09802 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.5857 -4.0428 0.5030 N 0 0 4.2442 -4.0098 0.6791 C 0 0 6.1442 -3.2113 -0.4230 C 0 0 3.3317 -3.2457 0.0502 N 0 0 5.2747 -2.3713 -1.1362 C 0 0 3.9181 -2.4446 -0.8515 C 0 0 5.5145 -1.4397 -2.1163 N 0 0 4.3303 -0.9582 -2.4253 C 0 0 3.3278 -1.5342 -1.6866 N 0 0 7.5091 -3.2080 -0.6401 N 0 0 -2.4032 1.7598 -0.4270 P 0 0 -3.5690 1.2995 0.5857 O 0 0 -3.6846 0.1490 1.7082 P 0 0 -2.8099 -1.0900 1.1536 O 0 0 -2.6012 -2.5769 1.7536 P 0 0 0.1428 -1.9071 -0.4861 C 0 0 3 0 0 0 1.3383 -1.1125 -0.5031 O 0 0 0.3392 -2.9717 -1.5531 C 0 0 3 0 0 0 1.9220 -1.2027 -1.8188 C 0 0 3 0 0 0 1.0611 -2.1791 -2.6239 C 0 0 3 0 0 0 -0.1027 -2.4534 0.9109 C 0 0 -1.3298 -3.1677 0.9460 O 0 0 -2.0262 -2.3212 3.2441 O 0 0 -3.8206 -3.4510 1.7048 O 0 0 -2.7934 0.7221 2.9301 O 0 0 -5.0940 -0.2017 2.0883 O 0 0 -2.3452 0.5904 -1.5397 O 0 0 -2.5968 3.1349 -0.9976 O 0 0 -1.0355 1.5647 0.4106 O 0 0 1.7826 -3.0008 -3.5201 O 0 0 -0.9003 -3.4710 -2.0197 O 0 0 3.8531 -4.6910 1.4268 H 0 0 4.1377 -0.1993 -3.1715 H 0 0 7.9222 -2.5936 -1.3288 H 0 0 8.1010 -3.8306 -0.1074 H 0 0 -0.6991 -1.2629 -0.7621 H 0 0 0.9415 -3.8142 -1.1971 H 0 0 1.8689 -0.2022 -2.2646 H 0 0 0.3312 -1.6178 -3.2208 H 0 0 0.6999 -3.1350 1.2112 H 0 0 -0.1018 -1.6362 1.6412 H 0 0 -2.6548 -2.0916 3.9608 H 0 0 -1.8628 0.9804 2.7597 H 0 0 -1.8058 0.7291 -2.3472 H 0 0 -0.8308 0.6838 0.7894 H 0 0 2.3354 -3.6098 -3.0023 H 0 0 -0.7129 -4.0472 -2.7803 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 203 > 6.26675 > -9.09635 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.6859 2.1486 4.8607 N 0 0 0.5382 2.4059 4.3423 C 0 0 -1.5798 1.4415 4.1105 C 0 0 1.0348 2.0543 3.1405 N 0 0 -1.1599 1.0274 2.8371 C 0 0 0.1243 1.3642 2.4360 C 0 0 -1.8003 0.3130 1.8539 N 0 0 -0.9242 0.2135 0.8766 C 0 0 0.2569 0.8370 1.1778 N 0 0 -2.8402 1.1511 4.5973 N 0 0 7.3396 -0.1143 -0.8333 P 0 0 7.7883 -0.5364 -2.3233 O 0 0 7.0374 -0.4124 -3.7458 P 0 0 5.5099 -0.8394 -3.4493 O 0 0 4.2564 -1.0547 -4.4438 P 0 0 1.5928 -0.3307 -1.6389 C 0 0 3 0 0 0 1.0703 0.8695 -1.0381 O 0 0 2.0588 -1.2110 -0.4814 C 0 0 3 0 0 0 1.4505 0.9228 0.3507 C 0 0 3 0 0 0 2.4364 -0.2123 0.5943 C 0 0 3 0 0 0 2.6497 0.0499 -2.6719 C 0 0 2.9714 -1.0867 -3.4615 O 0 0 4.1265 0.3579 -5.2213 O 0 0 4.3709 -2.2505 -5.3437 O 0 0 6.9418 1.1838 -3.9857 O 0 0 7.6961 -1.1689 -4.8625 O 0 0 6.2784 -1.2597 -0.4149 O 0 0 6.8210 1.2877 -0.6985 O 0 0 8.6221 -0.4449 0.0917 O 0 0 3.7591 0.2700 0.3790 O 0 0 3.0912 -2.1193 -0.7953 O 0 0 1.2072 2.9710 4.9823 H 0 0 -1.0953 -0.2979 -0.0608 H 0 0 -3.1034 1.4660 5.5210 H 0 0 -3.5006 0.6262 4.0402 H 0 0 0.7693 -0.8333 -2.1606 H 0 0 1.2012 -1.7966 -0.1280 H 0 0 1.8927 1.9102 0.5250 H 0 0 2.4027 -0.6437 1.5996 H 0 0 3.5503 0.4541 -2.1996 H 0 0 2.2565 0.8322 -3.3306 H 0 0 4.7307 0.5413 -5.9720 H 0 0 6.5252 1.7417 -3.2948 H 0 0 6.5517 -2.2004 -0.4643 H 0 0 9.3704 0.1889 0.1082 H 0 0 3.9434 0.9324 1.0667 H 0 0 3.9007 -1.6086 -0.9659 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 204 > 6.29321 > -9.06989 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6975 6.0100 0.3725 N 0 0 3.5105 5.1368 -0.2678 C 0 0 1.5818 5.5305 0.9946 C 0 0 3.3826 3.8016 -0.3908 N 0 0 1.3550 4.1472 0.9247 C 0 0 2.2757 3.3720 0.2352 C 0 0 0.3464 3.3632 1.4294 N 0 0 0.6449 2.1376 1.0539 C 0 0 1.8067 2.0874 0.3307 N 0 0 0.7208 6.3819 1.6616 N 0 0 -3.5888 -2.5120 -2.0704 P 0 0 -3.3228 -3.9636 -1.4173 O 0 0 -2.0200 -4.9150 -1.4278 P 0 0 -1.5623 -5.0258 0.1145 O 0 0 -1.0466 -3.9334 1.1851 P 0 0 1.5719 -1.2492 0.0040 C 0 0 3 0 0 0 2.2767 -0.1902 0.6742 O 0 0 0.8625 -0.5992 -1.1765 C 0 0 3 0 0 0 2.4375 0.9112 -0.2437 C 0 0 3 0 0 0 1.8740 0.4498 -1.5865 C 0 0 3 0 0 0 0.6358 -1.9452 0.9805 C 0 0 -0.0068 -3.0331 0.3358 O 0 0 -2.3318 -2.9721 1.3823 O 0 0 -0.5072 -4.5248 2.4549 O 0 0 -2.6361 -6.3797 -1.7299 O 0 0 -0.9365 -4.4953 -2.3778 O 0 0 -5.0314 -2.0691 -1.4941 O 0 0 -3.4827 -2.4804 -3.5674 O 0 0 -2.5567 -1.5380 -1.2997 O 0 0 1.2976 1.4930 -2.3458 O 0 0 0.5955 -1.5159 -2.2208 O 0 0 4.3813 5.5732 -0.7452 H 0 0 0.0559 1.2596 1.2785 H 0 0 0.9188 7.3728 1.6904 H 0 0 -0.1045 6.0217 2.1214 H 0 0 2.3118 -1.9766 -0.3554 H 0 0 -0.0845 -0.1312 -0.8866 H 0 0 3.5096 1.1231 -0.3229 H 0 0 2.6702 -0.0042 -2.1896 H 0 0 1.2020 -2.3163 1.8420 H 0 0 -0.1166 -1.2481 1.3648 H 0 0 -2.3097 -2.2895 2.0863 H 0 0 -3.3467 -6.7227 -1.1472 H 0 0 -5.4584 -1.2636 -1.8559 H 0 0 -2.5715 -1.5104 -0.3196 H 0 0 0.8757 1.0890 -3.1232 H 0 0 1.4318 -1.9397 -2.4777 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 205 > 6.33945 > -9.02365 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.4061 -3.6850 0.1036 N 0 0 0.9902 -2.4681 -0.0001 C 0 0 -0.8624 -3.7629 0.6004 C 0 0 0.4872 -1.2628 0.3264 N 0 0 -1.4786 -2.5572 0.9716 C 0 0 -0.7596 -1.3815 0.8070 C 0 0 -2.7212 -2.2944 1.4959 N 0 0 -2.7585 -0.9880 1.6473 C 0 0 -1.5953 -0.3880 1.2402 N 0 0 -1.5007 -4.9826 0.7270 N 0 0 0.1161 7.5688 0.5158 P 0 0 0.9844 7.0159 1.7570 O 0 0 2.3994 6.2436 1.8222 P 0 0 2.2320 4.9940 0.8182 O 0 0 3.2663 3.8528 0.3403 P 0 0 0.2294 2.4635 0.2662 C 0 0 3 0 0 0 -0.7909 1.4622 0.0285 O 0 0 0.1814 2.7611 1.7649 C 0 0 3 0 0 0 -1.3397 1.0386 1.2876 C 0 0 3 0 0 0 -0.3359 1.4606 2.3457 C 0 0 3 0 0 0 1.5693 1.8994 -0.2057 C 0 0 2.4250 2.9308 -0.6841 O 0 0 4.2736 4.6580 -0.6366 O 0 0 3.9513 3.1150 1.4541 O 0 0 3.4126 7.2321 1.0413 O 0 0 2.8390 5.8744 3.2091 O 0 0 -0.4014 6.2299 -0.2276 O 0 0 0.8349 8.5315 -0.3839 O 0 0 -1.2291 8.1600 1.1867 O 0 0 -0.9252 1.6429 3.6169 O 0 0 -0.7653 3.8094 1.9750 O 0 0 1.9984 -2.4655 -0.4002 H 0 0 -3.5939 -0.4266 2.0434 H 0 0 -1.0230 -5.8287 0.4479 H 0 0 -2.4408 -5.0370 1.0950 H 0 0 -0.0374 3.3446 -0.3276 H 0 0 1.1298 3.0777 2.2033 H 0 0 -2.3055 1.5418 1.4217 H 0 0 0.4873 0.7425 2.4383 H 0 0 1.4132 1.2109 -1.0431 H 0 0 2.0788 1.3279 0.5773 H 0 0 3.8977 5.1686 -1.3849 H 0 0 3.1884 7.5165 0.1298 H 0 0 -0.8983 5.5634 0.2931 H 0 0 -1.2022 9.0504 1.5970 H 0 0 -1.3046 0.7900 3.8887 H 0 0 -0.8755 3.9083 2.9363 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 206 > 6.36612 > -8.99698 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.5522 -5.1197 4.7928 N 0 0 -1.4979 -4.7629 3.8938 C 0 0 0.7166 -4.6483 4.6277 C 0 0 -1.3728 -3.9755 2.8097 N 0 0 0.9530 -3.8167 3.5217 C 0 0 -0.1130 -3.5337 2.6781 C 0 0 2.0946 -3.1885 3.0891 N 0 0 1.7324 -2.5330 2.0086 C 0 0 0.4034 -2.7125 1.7121 N 0 0 1.7176 -4.9811 5.5210 N 0 0 -2.2432 -0.5883 4.7306 P 0 0 -2.3390 0.9212 4.1711 O 0 0 -1.9204 1.5598 2.7497 P 0 0 -2.8174 0.7389 1.6877 O 0 0 -3.2623 1.0909 0.1762 P 0 0 -2.5122 -2.3378 -0.0678 C 0 0 3 0 0 0 -1.6238 -1.7856 0.9294 O 0 0 -1.7173 -3.4440 -0.7519 C 0 0 3 0 0 0 -0.2607 -2.0910 0.5807 C 0 0 3 0 0 0 -0.3041 -2.8997 -0.7147 C 0 0 3 0 0 0 -2.9105 -1.2231 -1.0349 C 0 0 -3.8108 -0.3162 -0.4035 O 0 0 -4.6169 1.9471 0.3983 O 0 0 -2.2158 1.7851 -0.6458 O 0 0 -2.6162 3.0186 2.7820 O 0 0 -0.4498 1.5665 2.4535 O 0 0 -0.6574 -0.8955 4.7420 O 0 0 -3.0778 -1.5795 3.9739 O 0 0 -2.6158 -0.4619 6.2973 O 0 0 0.6767 -3.9080 -0.8273 O 0 0 -1.8244 -4.6334 0.0221 O 0 0 -2.4893 -5.1646 4.0727 H 0 0 2.3822 -1.9181 1.4006 H 0 0 2.6568 -4.6282 5.3974 H 0 0 1.5071 -5.5814 6.3065 H 0 0 -3.3927 -2.7183 0.4611 H 0 0 -2.0661 -3.6776 -1.7621 H 0 0 0.2473 -1.1341 0.4099 H 0 0 -0.1756 -2.2126 -1.5605 H 0 0 -2.0397 -0.6740 -1.4059 H 0 0 -3.4391 -1.6420 -1.8970 H 0 0 -5.0428 2.3677 -0.3786 H 0 0 -2.1878 3.7369 3.2944 H 0 0 -0.0589 -0.2821 5.2189 H 0 0 -2.7329 -1.2814 6.8235 H 0 0 1.5468 -3.4753 -0.7923 H 0 0 -1.2038 -5.2805 -0.3543 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 207 > 6.4321 > -8.931 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.7753 -0.3596 -0.6204 N 0 0 5.1022 -0.6937 0.5061 C 0 0 5.0741 -0.2013 -1.7807 C 0 0 3.7817 -0.9051 0.6663 N 0 0 3.6855 -0.3991 -1.7204 C 0 0 3.1306 -0.7385 -0.4953 C 0 0 2.7104 -0.3229 -2.6853 N 0 0 1.5876 -0.6133 -2.0626 C 0 0 1.7879 -0.8723 -0.7334 N 0 0 5.7183 0.1354 -2.9569 N 0 0 -0.8607 2.2340 2.8124 P 0 0 -2.2862 2.0662 2.0776 O 0 0 -3.1390 3.0781 1.1542 P 0 0 -4.3806 2.1909 0.6188 O 0 0 -4.3926 0.6938 0.0056 P 0 0 -1.5171 -1.3127 -0.1453 C 0 0 3 0 0 0 -0.3900 -0.4319 0.0121 O 0 0 -0.9368 -2.6515 -0.5699 C 0 0 3 0 0 0 0.7848 -1.2304 0.2519 C 0 0 3 0 0 0 0.3367 -2.6921 0.2470 C 0 0 3 0 0 0 -2.4940 -0.7258 -1.1537 C 0 0 -2.9418 0.5401 -0.6866 O 0 0 -4.3112 -0.2357 1.3268 O 0 0 -5.5622 0.4005 -0.8880 O 0 0 -3.8222 4.0890 2.2138 O 0 0 -2.3469 3.7495 0.0697 O 0 0 -0.5787 0.7663 3.4278 O 0 0 -0.8028 3.3554 3.8081 O 0 0 0.2095 2.3497 1.6075 O 0 0 1.2836 -3.5870 -0.3021 O 0 0 -1.7908 -3.7289 -0.2332 O 0 0 5.7093 -0.8061 1.3979 H 0 0 0.6110 -0.6500 -2.5250 H 0 0 5.1966 0.2499 -3.8155 H 0 0 6.7212 0.2649 -2.9581 H 0 0 -2.0006 -1.3906 0.8353 H 0 0 -0.7172 -2.7000 -1.6425 H 0 0 1.1761 -0.9503 1.2361 H 0 0 0.1124 -3.0261 1.2679 H 0 0 -3.3482 -1.3896 -1.3201 H 0 0 -2.0004 -0.5509 -2.1148 H 0 0 -3.5977 -0.0696 1.9790 H 0 0 -4.3644 3.7180 2.9421 H 0 0 -0.6029 -0.0106 2.8294 H 0 0 1.1414 2.5703 1.8197 H 0 0 2.0856 -3.5349 0.2456 H 0 0 -2.6238 -3.6075 -0.7195 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 208 > 6.44576 > -8.91734 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7734 2.0409 -1.3710 N 0 0 0.6848 1.2520 -1.2165 C 0 0 2.9985 1.5354 -1.0495 C 0 0 0.6219 -0.0184 -0.7762 N 0 0 3.0417 0.2146 -0.5753 C 0 0 1.8442 -0.4806 -0.4712 C 0 0 4.0946 -0.5704 -0.1725 N 0 0 3.5521 -1.7193 0.1664 C 0 0 2.1897 -1.7191 -0.0005 N 0 0 4.1411 2.3007 -1.1913 N 0 0 -2.2467 -10.1763 -0.8888 P 0 0 -2.5040 -8.9416 0.1177 O 0 0 -3.2899 -7.5472 -0.0880 P 0 0 -2.9586 -6.6912 1.2392 O 0 0 -1.5568 -6.2558 1.9119 P 0 0 -1.0018 -2.8258 0.0044 C 0 0 3 0 0 0 0.0973 -2.4074 0.8411 O 0 0 -0.3836 -3.2218 -1.3320 C 0 0 3 0 0 0 1.3371 -2.8651 0.2675 C 0 0 3 0 0 0 0.9864 -3.7279 -0.9415 C 0 0 3 0 0 0 -1.8030 -3.8985 0.7469 C 0 0 -1.0078 -5.0543 0.9778 O 0 0 -2.0057 -5.5201 3.2808 O 0 0 -0.5770 -7.3759 2.1095 O 0 0 -2.4486 -6.8056 -1.2505 O 0 0 -4.7544 -7.6945 -0.3817 O 0 0 -1.5364 -11.3022 0.0262 O 0 0 -1.4863 -9.8148 -2.1313 O 0 0 -3.7245 -10.7760 -1.1490 O 0 0 1.9194 -3.6207 -2.0000 O 0 0 -1.1192 -4.2043 -2.0309 O 0 0 -0.2636 1.7056 -1.4836 H 0 0 4.0903 -2.5837 0.5308 H 0 0 4.0706 3.2471 -1.5400 H 0 0 5.0478 1.9223 -0.9517 H 0 0 -1.6585 -1.9594 -0.1355 H 0 0 -0.2857 -2.3501 -1.9893 H 0 0 1.8468 -3.4658 1.0299 H 0 0 0.9414 -4.7846 -0.6542 H 0 0 -2.6902 -4.1838 0.1732 H 0 0 -2.1252 -3.5013 1.7147 H 0 0 -2.2452 -6.0696 4.0570 H 0 0 -1.4845 -6.6723 -1.1294 H 0 0 -1.1844 -12.1102 -0.4042 H 0 0 -4.2759 -11.0298 -0.3786 H 0 0 1.5655 -4.1238 -2.7531 H 0 0 -1.9987 -3.8335 -2.2163 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 209 > 6.54272 > -8.82038 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.0446 -4.1772 2.1260 N 0 0 0.0691 -3.2763 2.3913 C 0 0 2.0994 -3.7918 1.3505 C 0 0 -0.0271 -1.9960 1.9857 N 0 0 2.0967 -2.4704 0.8780 C 0 0 1.0267 -1.6599 1.2262 C 0 0 2.9929 -1.7761 0.1000 N 0 0 2.4795 -0.5698 -0.0226 C 0 0 1.2819 -0.4542 0.6293 N 0 0 3.1196 -4.6757 1.0536 N 0 0 -2.8828 -2.3467 -0.4811 P 0 0 -2.6864 -0.7853 -0.8328 O 0 0 -2.3800 -0.0431 -2.2323 P 0 0 -2.0295 1.4740 -1.8145 O 0 0 -1.4732 2.7238 -2.6703 P 0 0 0.7306 2.8571 -0.2097 C 0 0 3 0 0 0 0.5669 1.4631 -0.5319 O 0 0 1.4048 2.8276 1.1547 C 0 0 3 0 0 0 0.4231 0.7137 0.6918 C 0 0 3 0 0 0 0.7491 1.6518 1.8521 C 0 0 3 0 0 0 -0.6356 3.5454 -0.2637 C 0 0 -1.0258 3.8516 -1.6025 O 0 0 -0.0765 2.1846 -3.2829 O 0 0 -2.4263 3.2231 -3.7186 O 0 0 -0.9517 -0.6582 -2.6747 O 0 0 -3.4619 -0.1776 -3.2636 O 0 0 -3.3069 -2.3317 1.0790 O 0 0 -1.7012 -3.2196 -0.7883 O 0 0 -4.2465 -2.7758 -1.2325 O 0 0 -0.4600 2.0588 2.4865 O 0 0 1.3069 4.0411 1.8650 O 0 0 -0.7435 -3.6371 3.0123 H 0 0 2.9295 0.2468 -0.5703 H 0 0 3.0858 -5.6181 1.4177 H 0 0 3.8972 -4.3898 0.4745 H 0 0 1.3916 3.3069 -0.9587 H 0 0 2.4687 2.5986 1.0074 H 0 0 -0.6113 0.3541 0.7283 H 0 0 1.3913 1.2167 2.6247 H 0 0 -0.6018 4.5044 0.2606 H 0 0 -1.4267 2.9420 0.1911 H 0 0 0.5995 1.8081 -2.6812 H 0 0 -0.2018 -0.6129 -2.0444 H 0 0 -4.0760 -1.7884 1.3540 H 0 0 -4.2172 -2.9710 -2.1937 H 0 0 -0.8602 1.2671 2.8845 H 0 0 1.6685 3.8904 2.7553 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 210 > 6.55868 > -8.80442 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.9005 -3.8647 4.1783 N 0 0 1.9608 -2.5942 4.6419 C 0 0 1.5677 -4.0699 2.8713 C 0 0 1.7301 -1.4443 3.9796 N 0 0 1.3084 -2.9332 2.0911 C 0 0 1.4051 -1.6912 2.7008 C 0 0 0.9593 -2.7966 0.7698 N 0 0 0.8464 -1.4996 0.5783 C 0 0 1.1026 -0.7848 1.7181 N 0 0 1.4930 -5.3483 2.3514 N 0 0 -1.4170 5.2702 2.3266 P 0 0 -2.0457 6.1783 1.1514 O 0 0 -2.3329 5.8965 -0.4105 P 0 0 -1.1453 4.9161 -0.8896 O 0 0 -0.7655 4.3294 -2.3450 P 0 0 0.4762 2.1152 0.1492 C 0 0 3 0 0 0 -0.0335 1.1780 1.1111 O 0 0 1.9555 1.7983 -0.0117 C 0 0 3 0 0 0 1.0724 0.6588 1.8765 C 0 0 3 0 0 0 2.3209 1.4007 1.4027 C 0 0 3 0 0 0 -0.3260 2.0229 -1.1391 C 0 0 0.1183 3.0055 -2.0624 O 0 0 -2.1669 3.7623 -2.9210 O 0 0 -0.1017 5.3269 -3.2505 O 0 0 -3.6275 4.9273 -0.3851 O 0 0 -2.5031 7.1337 -1.2432 O 0 0 -1.9664 5.9676 3.6771 O 0 0 0.0756 5.1266 2.2651 O 0 0 -2.2307 3.8763 2.2604 O 0 0 3.4960 0.6182 1.4640 O 0 0 2.6791 2.9356 -0.4427 O 0 0 2.2313 -2.4907 5.6873 H 0 0 0.5837 -1.0318 -0.3600 H 0 0 1.6856 -6.1413 2.9476 H 0 0 1.2476 -5.4988 1.3823 H 0 0 0.3595 3.1223 0.5641 H 0 0 2.1357 0.9803 -0.7182 H 0 0 0.8717 0.8675 2.9331 H 0 0 2.4798 2.2962 2.0168 H 0 0 -1.3942 2.1366 -0.9250 H 0 0 -0.2090 1.0377 -1.6025 H 0 0 -2.6918 3.1309 -2.3854 H 0 0 -3.5884 4.1007 0.1416 H 0 0 -2.9324 6.1008 3.7826 H 0 0 -1.9290 3.1252 2.8146 H 0 0 4.2178 1.1412 1.0761 H 0 0 3.6219 2.6982 -0.4468 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 211 > 6.5713 > -8.7918 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.1361 -0.5319 -0.7901 N 0 0 4.6541 -1.6294 -1.4198 C 0 0 4.3055 0.1667 0.0369 C 0 0 3.4197 -2.1645 -1.3547 N 0 0 2.9933 -0.3107 0.1767 C 0 0 2.6367 -1.4476 -0.5331 C 0 0 1.9319 0.1471 0.9177 N 0 0 0.9508 -0.6926 0.6642 C 0 0 1.3181 -1.6657 -0.2246 N 0 0 4.7501 1.2942 0.7014 N 0 0 -1.1069 5.0453 1.0741 P 0 0 -2.0357 3.7431 1.2782 O 0 0 -1.6698 2.1782 1.4243 P 0 0 -3.0980 1.4408 1.5557 O 0 0 -3.5109 -0.1121 1.7182 P 0 0 -1.8391 -2.8248 -0.5863 C 0 0 3 0 0 0 -0.6137 -2.9618 0.1576 O 0 0 -1.4834 -2.0018 -1.8148 C 0 0 3 0 0 0 0.4998 -2.7515 -0.7386 C 0 0 3 0 0 0 -0.1035 -2.5379 -2.1290 C 0 0 3 0 0 0 -2.9303 -2.2325 0.2982 C 0 0 -2.6776 -0.8555 0.5496 O 0 0 -2.7497 -0.5577 3.0741 O 0 0 -4.9918 -0.3572 1.7188 O 0 0 -1.1677 1.7712 -0.0576 O 0 0 -0.6973 1.8655 2.5241 O 0 0 -0.0756 5.0227 2.3170 O 0 0 -1.8737 6.3300 0.9441 O 0 0 -0.1759 4.7070 -0.2019 O 0 0 0.6369 -1.6837 -2.9771 O 0 0 -2.3800 -2.2365 -2.8835 O 0 0 5.3577 -2.1454 -2.0642 H 0 0 -0.0370 -0.6369 1.0972 H 0 0 4.1316 1.8104 1.3123 H 0 0 5.7022 1.6078 0.5719 H 0 0 -2.1513 -3.8367 -0.8761 H 0 0 -1.4423 -0.9243 -1.6232 H 0 0 1.1236 -3.6529 -0.7150 H 0 0 -0.1918 -3.5032 -2.6432 H 0 0 -2.9719 -2.7646 1.2544 H 0 0 -3.9036 -2.3113 -0.1967 H 0 0 -2.9299 -1.4454 3.4508 H 0 0 -1.7555 1.9484 -0.8225 H 0 0 0.4669 4.2199 2.4683 H 0 0 0.3708 3.8927 -0.1882 H 0 0 0.5977 -0.7820 -2.6162 H 0 0 -3.2627 -1.9499 -2.5933 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 212 > 6.66788 > -8.69522 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.9680 4.0953 -4.3256 N 0 0 -0.8313 4.0100 -2.9811 C 0 0 -1.0357 2.9418 -5.0511 C 0 0 -0.7486 2.9081 -2.2103 N 0 0 -0.9585 1.7339 -4.3405 C 0 0 -0.8214 1.7981 -2.9617 C 0 0 -0.9925 0.4269 -4.7608 N 0 0 -0.8777 -0.2894 -3.6628 C 0 0 -0.7719 0.4930 -2.5436 N 0 0 -1.1740 2.9768 -6.4259 N 0 0 1.2890 2.4479 5.5370 P 0 0 0.7138 1.0004 5.1160 O 0 0 0.8542 0.1541 3.7493 P 0 0 -0.0351 -1.1671 4.0035 O 0 0 -0.2670 -2.5024 3.1272 P 0 0 -0.5219 -2.2707 -0.7786 C 0 0 3 0 0 0 -1.4089 -1.1499 -0.9862 O 0 0 0.8955 -1.7574 -1.0264 C 0 0 3 0 0 0 -0.6333 0.0499 -1.1654 C 0 0 3 0 0 0 0.7848 -0.2820 -0.7181 C 0 0 3 0 0 0 -0.8090 -2.8705 0.5968 C 0 0 -0.5006 -1.9416 1.6279 O 0 0 1.2077 -3.1636 3.0564 O 0 0 -1.3408 -3.4161 3.6415 O 0 0 -0.0214 1.0023 2.6875 O 0 0 2.2682 -0.1122 3.3225 O 0 0 0.4835 3.4781 4.5879 O 0 0 2.7838 2.5643 5.4662 O 0 0 0.6669 2.7176 7.0033 O 0 0 1.7872 0.4712 -1.3715 O 0 0 1.8764 -2.3805 -0.2203 O 0 0 -0.7820 4.9576 -2.4556 H 0 0 -0.8659 -1.3699 -3.6264 H 0 0 -1.2257 3.8678 -6.9005 H 0 0 -1.2226 2.1212 -6.9624 H 0 0 -0.7730 -3.0268 -1.5315 H 0 0 1.1848 -1.9029 -2.0740 H 0 0 -1.0725 0.8287 -0.5322 H 0 0 0.8997 -0.1188 0.3588 H 0 0 -1.8731 -3.1140 0.6846 H 0 0 -0.2292 -3.7882 0.7413 H 0 0 1.5412 -3.6604 3.8336 H 0 0 -0.9545 1.2126 2.9043 H 0 0 -0.4970 3.4524 4.5853 H 0 0 0.9809 3.4920 7.5172 H 0 0 1.6266 1.4085 -1.1680 H 0 0 1.8739 -3.3281 -0.4384 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 213 > 6.74386 > -8.61924 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.6468 -0.0370 3.6431 N 0 0 -1.5945 -0.4317 2.3497 C 0 0 -0.4801 0.0737 4.3401 C 0 0 -0.5159 -0.7430 1.6064 N 0 0 0.7060 -0.2342 3.6554 C 0 0 0.6094 -0.6237 2.3262 C 0 0 2.0172 -0.2277 4.0643 N 0 0 2.7042 -0.6094 3.0097 C 0 0 1.8975 -0.8592 1.9291 N 0 0 -0.4815 0.4704 5.6644 N 0 0 -4.0409 1.2436 -1.5932 P 0 0 -2.6209 1.7104 -2.1934 O 0 0 -1.3980 2.5448 -1.5549 P 0 0 -0.3537 2.7309 -2.7641 O 0 0 0.3678 1.7563 -3.8251 P 0 0 1.5017 -1.2111 -1.5114 C 0 0 3 0 0 0 1.8841 -0.4077 -0.3806 O 0 0 0.9597 -2.4839 -0.8871 C 0 0 3 0 0 0 2.3751 -1.3057 0.6350 C 0 0 3 0 0 0 1.9452 -2.7234 0.2443 C 0 0 3 0 0 0 0.4918 -0.4620 -2.3655 C 0 0 1.1594 0.6394 -2.9689 O 0 0 -0.8548 0.9724 -4.5372 O 0 0 1.2470 2.4980 -4.7927 O 0 0 -2.0107 4.0303 -1.3686 O 0 0 -0.8182 1.9633 -0.2990 O 0 0 -4.8365 2.6301 -1.3523 O 0 0 -3.9598 0.3618 -0.3820 O 0 0 -4.8177 0.5839 -2.8468 O 0 0 3.0842 -3.4282 -0.2481 O 0 0 0.8768 -3.5565 -1.8011 O 0 0 -2.5516 -0.5099 1.8475 H 0 0 3.7790 -0.7238 2.9705 H 0 0 -1.3584 0.6789 6.1217 H 0 0 0.3844 0.5522 6.1797 H 0 0 2.4054 -1.4059 -2.1044 H 0 0 -0.0392 -2.3076 -0.4748 H 0 0 3.4676 -1.2077 0.6404 H 0 0 1.5171 -3.3169 1.0580 H 0 0 -0.3413 -0.0975 -1.7624 H 0 0 0.1068 -1.1119 -3.1571 H 0 0 -1.5148 0.5064 -3.9814 H 0 0 -2.4090 4.4795 -2.1443 H 0 0 -4.9431 3.2513 -2.1037 H 0 0 -4.5959 -0.3334 -3.1143 H 0 0 3.7054 -3.5285 0.4934 H 0 0 1.7766 -3.7553 -2.1111 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 214 > 6.75516 > -8.60794 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5803 -4.5631 2.0833 N 0 0 1.2977 -3.4472 1.8145 C 0 0 -0.7471 -4.4345 2.3711 C 0 0 0.8831 -2.1666 1.7866 N 0 0 -1.2807 -3.1361 2.3651 C 0 0 -0.4261 -2.0832 2.0703 C 0 0 -2.5511 -2.6734 2.6112 N 0 0 -2.4720 -1.3677 2.4717 C 0 0 -1.2054 -0.9599 2.1425 N 0 0 -1.5197 -5.5439 2.6592 N 0 0 -0.0679 1.3874 -5.5782 P 0 0 -0.3684 0.1928 -4.5393 O 0 0 -0.8536 0.1492 -3.0027 P 0 0 0.3198 0.8846 -2.1763 O 0 0 1.8593 0.4785 -1.9170 P 0 0 1.2107 1.3841 1.2508 C 0 0 3 0 0 0 0.1396 0.5001 0.8588 O 0 0 0.6840 2.1608 2.4596 C 0 0 3 0 0 0 -0.8150 0.4182 1.9322 C 0 0 3 0 0 0 -0.2063 1.1368 3.1358 C 0 0 3 0 0 0 1.6154 2.2518 0.0666 C 0 0 2.4428 1.5453 -0.8530 O 0 0 1.7592 -0.9031 -1.0829 O 0 0 2.6828 0.3580 -3.1677 O 0 0 -2.0708 1.2103 -2.9325 O 0 0 -1.1983 -1.2201 -2.4928 O 0 0 -1.5327 1.9576 -5.9568 O 0 0 0.7503 0.9875 -6.7718 O 0 0 0.5798 2.5745 -4.6946 O 0 0 0.6034 0.2565 3.9068 O 0 0 -0.0847 3.2933 2.0704 O 0 0 2.3471 -3.6077 1.5921 H 0 0 -3.2912 -0.6724 2.5971 H 0 0 -1.0956 -6.4616 2.6619 H 0 0 -2.5013 -5.4463 2.8808 H 0 0 2.0442 0.7368 1.5507 H 0 0 1.5060 2.5116 3.0908 H 0 0 -1.7044 0.9564 1.5810 H 0 0 -0.9788 1.5637 3.7829 H 0 0 2.2100 3.1018 0.4165 H 0 0 0.7459 2.6480 -0.4672 H 0 0 1.2275 -0.9296 -0.2598 H 0 0 -1.8970 2.1468 -3.1655 H 0 0 -2.1351 2.2493 -5.2409 H 0 0 1.5287 2.5212 -4.4522 H 0 0 1.0037 0.7804 4.6215 H 0 0 -0.7662 3.0055 1.4403 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 215 > 6.80535 > -8.55775 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3852 5.0363 -0.0421 N 0 0 1.5135 4.4595 -0.5181 C 0 0 -0.4656 4.2840 0.7136 C 0 0 1.9442 3.1938 -0.3577 N 0 0 -0.1056 2.9471 0.9430 C 0 0 1.0761 2.4853 0.3815 C 0 0 -0.7190 1.9519 1.6618 N 0 0 0.0758 0.9098 1.5476 C 0 0 1.1537 1.1630 0.7394 N 0 0 -1.6268 4.8294 1.2283 N 0 0 -4.0522 -0.4997 0.2238 P 0 0 -3.1995 -1.0396 -1.0357 O 0 0 -1.6536 -0.8348 -1.4558 P 0 0 -0.8385 -1.5606 -0.2673 O 0 0 -0.6512 -3.1156 0.1223 P 0 0 2.5863 -1.9767 -0.0893 C 0 0 3 0 0 0 1.8487 -1.0935 0.7643 O 0 0 2.6475 -1.2658 -1.4338 C 0 0 3 0 0 0 2.2393 0.2479 0.4237 C 0 0 3 0 0 0 2.6624 0.2070 -1.0516 C 0 0 3 0 0 0 2.0069 -3.3878 -0.0385 C 0 0 0.7198 -3.5416 -0.6206 O 0 0 -0.3012 -3.0638 1.7001 O 0 0 -1.8395 -3.9689 -0.2166 O 0 0 -1.4847 -1.8361 -2.7139 O 0 0 -1.2619 0.5876 -1.7274 O 0 0 -3.7204 1.0794 0.3020 O 0 0 -5.5166 -0.8227 0.1553 O 0 0 -3.2893 -1.1153 1.5083 O 0 0 3.9893 0.7096 -1.1731 O 0 0 1.4957 -1.5276 -2.2191 O 0 0 2.1552 5.1046 -1.1084 H 0 0 -0.0877 -0.0463 2.0253 H 0 0 -2.2551 4.2701 1.7890 H 0 0 -1.8506 5.7971 1.0403 H 0 0 3.6012 -2.0200 0.3299 H 0 0 3.5244 -1.5848 -2.0067 H 0 0 3.0712 0.5330 1.0805 H 0 0 2.0176 0.8014 -1.7074 H 0 0 2.6749 -4.0614 -0.5859 H 0 0 1.9711 -3.7467 0.9951 H 0 0 -0.2894 -3.9015 2.2101 H 0 0 -0.6407 -1.8312 -3.2133 H 0 0 -4.2303 1.6413 0.9233 H 0 0 -2.3288 -0.9495 1.6145 H 0 0 3.9732 1.6407 -0.8925 H 0 0 1.5908 -1.0335 -3.0513 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 216 > 6.83319 > -8.52991 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.8594 -5.1199 2.0586 N 0 0 -1.4875 -4.1715 1.1673 C 0 0 -2.2889 -4.7256 3.2915 C 0 0 -1.4754 -2.8333 1.3173 N 0 0 -2.3134 -3.3461 3.5502 C 0 0 -1.9028 -2.4856 2.5407 C 0 0 -2.6836 -2.6395 4.6686 N 0 0 -2.5005 -1.3769 4.3499 C 0 0 -2.0313 -1.2295 3.0694 N 0 0 -2.6796 -5.6560 4.2365 N 0 0 -5.6325 5.8580 -2.2629 P 0 0 -4.7973 4.5391 -1.8599 O 0 0 -3.6828 4.2658 -0.7267 P 0 0 -3.2255 2.7367 -0.9562 O 0 0 -2.7038 1.9433 -2.2608 P 0 0 -1.1472 0.5877 0.2672 C 0 0 3 0 0 0 -2.1953 0.0463 1.0898 O 0 0 0.1346 0.1904 0.9793 C 0 0 3 0 0 0 -1.7301 0.0510 2.4549 C 0 0 3 0 0 0 -0.2399 0.3978 2.4352 C 0 0 3 0 0 0 -1.2528 0.0379 -1.1476 C 0 0 -2.4797 0.4220 -1.7617 O 0 0 -4.0317 1.8335 -3.1783 O 0 0 -1.5302 2.5727 -2.9542 O 0 0 -2.4061 5.1234 -1.2252 O 0 0 -4.1253 4.5736 0.6744 O 0 0 -6.3498 6.3036 -0.8838 O 0 0 -6.5812 5.6725 -3.4113 O 0 0 -4.5228 7.0084 -2.4955 O 0 0 -0.0836 1.7728 2.7838 O 0 0 1.2505 0.9525 0.5702 O 0 0 -1.1551 -4.5409 0.2031 H 0 0 -2.6880 -0.5325 4.9994 H 0 0 -2.6469 -6.6409 4.0114 H 0 0 -2.9977 -5.3618 5.1500 H 0 0 -1.2606 1.6776 0.2519 H 0 0 0.3576 -0.8680 0.8055 H 0 0 -2.3171 0.8094 2.9871 H 0 0 0.3800 -0.1895 3.1197 H 0 0 -1.2431 -1.0567 -1.1339 H 0 0 -0.4179 0.3759 -1.7696 H 0 0 -4.8437 1.4435 -2.7904 H 0 0 -2.0544 4.9680 -2.1275 H 0 0 -5.7957 6.4543 -0.0885 H 0 0 -4.0373 7.0330 -3.3473 H 0 0 -0.3619 1.8699 3.7106 H 0 0 1.0669 1.8850 0.7760 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 217 > 6.83343 > -8.52967 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.5842 -2.7040 -2.7287 N 0 0 -5.0269 -2.1116 -1.5943 C 0 0 -3.2776 -2.5402 -3.0871 C 0 0 -4.3431 -1.3466 -0.7221 N 0 0 -2.4757 -1.7575 -2.2412 C 0 0 -3.0664 -1.2096 -1.1122 C 0 0 -1.1488 -1.4064 -2.3092 N 0 0 -0.9358 -0.6623 -1.2442 C 0 0 -2.0676 -0.5091 -0.4890 N 0 0 -2.7807 -3.1267 -4.2358 N 0 0 -5.2072 -0.4751 3.8710 P 0 0 -5.1108 0.9526 3.1259 O 0 0 -5.3749 2.4493 3.6715 P 0 0 -4.1765 2.7370 4.7119 O 0 0 -2.6262 3.1434 4.5294 P 0 0 -0.4485 1.4995 1.6771 C 0 0 3 0 0 0 -1.4413 1.4553 0.6327 O 0 0 -0.3286 0.0737 2.2022 C 0 0 3 0 0 0 -2.2028 0.2369 0.7489 C 0 0 3 0 0 0 -1.7212 -0.4802 2.0065 C 0 0 3 0 0 0 -0.8530 2.5740 2.6882 C 0 0 -2.1142 2.2715 3.2701 O 0 0 -2.7046 4.6563 3.9609 O 0 0 -1.8020 2.9981 5.7762 O 0 0 -5.0287 3.3738 2.3908 O 0 0 -6.7505 2.6644 4.2328 O 0 0 -6.7607 -0.5787 4.3084 O 0 0 -4.2384 -0.6666 5.0014 O 0 0 -5.0864 -1.5704 2.6902 O 0 0 -1.7320 -1.8898 1.8880 O 0 0 0.0830 0.0218 3.5538 O 0 0 -6.0727 -2.2761 -1.3581 H 0 0 0.0115 -0.2147 -0.9759 H 0 0 -3.3930 -3.6825 -4.8177 H 0 0 -1.8126 -3.0062 -4.5010 H 0 0 0.5002 1.8072 1.2228 H 0 0 0.3965 -0.4933 1.6062 H 0 0 -3.2567 0.5199 0.8449 H 0 0 -2.3559 -0.2211 2.8594 H 0 0 -0.9487 3.5381 2.1776 H 0 0 -0.0996 2.6690 3.4767 H 0 0 -3.2439 4.8373 3.1622 H 0 0 -4.1695 3.2490 1.9343 H 0 0 -7.4532 -0.4766 3.6217 H 0 0 -4.1997 -1.8048 2.3431 H 0 0 -1.3391 -2.2561 2.6985 H 0 0 0.0598 -0.9093 3.8326 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 218 > 6.88386 > -8.47924 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.2037 -3.3164 1.3808 N 0 0 3.1516 -2.1176 0.7546 C 0 0 2.1531 -3.6904 2.1664 C 0 0 2.1744 -1.1924 0.7887 N 0 0 1.0798 -2.7912 2.2701 C 0 0 1.1609 -1.5951 1.5699 C 0 0 -0.1016 -2.8654 2.9667 N 0 0 -0.7272 -1.7405 2.6974 C 0 0 -0.0052 -0.9358 1.8525 N 0 0 2.1586 -4.9056 2.8255 N 0 0 1.3032 6.7638 -0.1508 P 0 0 2.2992 5.9232 -1.0996 O 0 0 2.5338 5.9201 -2.6963 P 0 0 3.4342 4.6099 -2.9728 O 0 0 3.1166 3.0296 -2.8853 P 0 0 0.5278 1.7347 -0.2273 C 0 0 3 0 0 0 -0.1462 0.4849 -0.0182 O 0 0 1.2007 2.0631 1.0963 C 0 0 3 0 0 0 -0.4491 0.3644 1.3861 C 0 0 3 0 0 0 0.1614 1.5799 2.0861 C 0 0 3 0 0 0 1.4899 1.6196 -1.3995 C 0 0 2.0668 2.8880 -1.6650 O 0 0 2.2239 2.7550 -4.2063 O 0 0 4.3373 2.1622 -2.7770 O 0 0 1.0823 5.5374 -3.2968 O 0 0 3.1105 7.1962 -3.2371 O 0 0 1.4239 8.2810 -0.6965 O 0 0 1.5671 6.6237 1.3203 O 0 0 -0.1827 6.3196 -0.6033 O 0 0 0.7215 1.2791 3.3493 O 0 0 1.4370 3.4526 1.2203 O 0 0 4.0132 -1.8709 0.1436 H 0 0 -1.6966 -1.4545 3.0827 H 0 0 2.9509 -5.5251 2.7245 H 0 0 1.3788 -5.1814 3.4069 H 0 0 -0.2264 2.4981 -0.4624 H 0 0 2.1519 1.5353 1.2251 H 0 0 -1.5412 0.3844 1.4832 H 0 0 -0.6071 2.3485 2.2365 H 0 0 0.9551 1.2686 -2.2889 H 0 0 2.2817 0.8926 -1.1902 H 0 0 1.4217 3.2966 -4.3621 H 0 0 0.6201 4.7457 -2.9482 H 0 0 1.2484 8.4608 -1.6447 H 0 0 -0.5456 5.4725 -0.2675 H 0 0 1.1504 2.0862 3.6806 H 0 0 1.7794 3.6132 2.1160 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 219 > 7.01526 > -8.34784 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.4605 3.0132 0.0216 N 0 0 -1.0255 1.9489 -0.6910 C 0 0 -0.6101 3.5879 0.9176 C 0 0 0.1710 1.3311 -0.6422 N 0 0 0.6747 3.0333 1.0287 C 0 0 0.9850 1.9349 0.2370 C 0 0 1.7466 3.3882 1.8089 N 0 0 2.6941 2.5344 1.4913 C 0 0 2.2874 1.6353 0.5359 N 0 0 -1.0068 4.6763 1.6716 N 0 0 -5.1796 -0.7529 -0.4855 P 0 0 -3.9966 -1.8001 -0.1465 O 0 0 -2.4194 -1.5853 0.1181 P 0 0 -1.8365 -3.0700 0.3564 O 0 0 -0.3589 -3.5792 0.7615 P 0 0 2.8440 -1.6767 -0.4127 C 0 0 3 0 0 0 2.7021 -0.6667 0.5990 O 0 0 2.4788 -0.9600 -1.6993 C 0 0 3 0 0 0 3.1294 0.5825 0.0126 C 0 0 3 0 0 0 3.2057 0.3606 -1.5054 C 0 0 3 0 0 0 2.0215 -2.9075 -0.0657 C 0 0 0.6290 -2.6237 -0.0970 O 0 0 -0.1789 -3.0343 2.2741 O 0 0 -0.1314 -5.0530 0.5927 O 0 0 -1.8407 -1.1977 -1.3407 O 0 0 -2.0930 -0.6066 1.2080 O 0 0 -5.1032 0.3088 0.7305 O 0 0 -6.5237 -1.3855 -0.6946 O 0 0 -4.6071 0.0760 -1.7491 O 0 0 2.6493 1.4078 -2.2733 O 0 0 2.9560 -1.6666 -2.8279 O 0 0 -1.7405 1.5395 -1.3960 H 0 0 3.6882 2.5171 1.9174 H 0 0 -1.9407 5.0469 1.5607 H 0 0 -0.3734 5.1033 2.3339 H 0 0 3.8998 -1.9814 -0.4309 H 0 0 1.4002 -0.8083 -1.8093 H 0 0 4.1454 0.7696 0.3834 H 0 0 4.2559 0.2621 -1.8087 H 0 0 2.2892 -3.2556 0.9380 H 0 0 2.2182 -3.7123 -0.7810 H 0 0 -0.6131 -3.5205 3.0069 H 0 0 -2.0116 -1.8022 -2.0938 H 0 0 -5.7974 0.9977 0.8036 H 0 0 -5.1935 0.7219 -2.1975 H 0 0 2.6708 1.1330 -3.2055 H 0 0 2.7902 -1.1137 -3.6103 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 220 > 7.05105 > -8.31205 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.0862 1.2914 -6.6001 N 0 0 -3.4577 1.6500 -5.3482 C 0 0 -2.0703 0.3927 -6.7503 C 0 0 -2.9541 1.2367 -4.1693 N 0 0 -1.4757 -0.1016 -5.5792 C 0 0 -1.9594 0.3566 -4.3628 C 0 0 -0.4549 -1.0007 -5.3842 N 0 0 -0.3225 -1.0910 -4.0776 C 0 0 -1.2081 -0.2849 -3.4139 N 0 0 -1.6557 -0.0056 -8.0071 N 0 0 -0.6768 0.7832 4.6406 P 0 0 0.8657 0.3651 4.8534 O 0 0 2.0645 -0.0502 3.8594 P 0 0 1.3800 -0.9974 2.7492 O 0 0 1.0200 -2.5705 2.7714 P 0 0 -0.4513 -0.9473 0.0096 C 0 0 3 0 0 0 -0.1338 -0.4809 -1.3161 O 0 0 -1.9777 -1.0753 0.0992 C 0 0 3 0 0 0 -1.3573 -0.1336 -1.9816 C 0 0 3 0 0 0 -2.4421 -0.9938 -1.3431 C 0 0 3 0 0 0 0.3021 -2.2534 0.2443 C 0 0 0.0023 -2.7715 1.5311 O 0 0 2.3864 -3.2809 2.2770 O 0 0 0.4948 -3.0838 4.0805 O 0 0 2.3889 1.3104 3.0492 O 0 0 3.2587 -0.6527 4.5414 O 0 0 -1.3860 -0.5320 4.0259 O 0 0 -1.3468 1.3095 5.8768 O 0 0 -0.6639 1.8132 3.3961 O 0 0 -2.4793 -2.3030 -1.9009 O 0 0 -2.5050 0.0287 0.8337 O 0 0 -4.2699 2.3665 -5.2892 H 0 0 0.3904 -1.7236 -3.5663 H 0 0 -0.9033 -0.6723 -8.1149 H 0 0 -2.1088 0.3744 -8.8269 H 0 0 -0.0935 -0.1931 0.7194 H 0 0 -2.3022 -1.9885 0.6063 H 0 0 -1.5317 0.9307 -1.7804 H 0 0 -3.4343 -0.5481 -1.4617 H 0 0 0.0247 -3.0077 -0.4984 H 0 0 1.3808 -2.0971 0.1291 H 0 0 3.1153 -3.4033 2.9220 H 0 0 1.6721 1.7661 2.5608 H 0 0 -2.3646 -0.5584 3.9644 H 0 0 -0.3453 1.5001 2.5235 H 0 0 -1.5780 -2.6645 -1.9042 H 0 0 -2.2025 0.8522 0.4152 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 221 > 7.11012 > -8.25298 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.6427 -3.4042 3.4643 N 0 0 -3.7703 -2.3182 2.6655 C 0 0 -2.3905 -3.8031 3.8312 C 0 0 -2.8045 -1.5322 2.1516 N 0 0 -1.3108 -3.0476 3.3490 C 0 0 -1.5918 -1.9591 2.5371 C 0 0 0.0451 -3.1781 3.5273 N 0 0 0.5778 -2.1928 2.8355 C 0 0 -0.3710 -1.4198 2.2216 N 0 0 -2.2086 -4.9067 4.6432 N 0 0 -2.3625 1.5082 -4.4533 P 0 0 -0.9377 1.7367 -3.7378 O 0 0 0.3705 2.5712 -4.1813 P 0 0 1.4493 2.2045 -3.0381 O 0 0 2.1028 0.7980 -2.5839 P 0 0 1.9394 0.7789 1.0968 C 0 0 3 0 0 0 1.1358 -0.3715 0.7428 O 0 0 1.2599 1.4025 2.3102 C 0 0 3 0 0 0 -0.1602 -0.2662 1.3643 C 0 0 3 0 0 0 -0.2001 1.0971 2.0499 C 0 0 3 0 0 0 1.9787 1.7168 -0.1081 C 0 0 2.7587 1.1140 -1.1385 O 0 0 0.8228 -0.1306 -2.2427 O 0 0 3.0484 0.2034 -3.5866 O 0 0 0.9056 1.7750 -5.4821 O 0 0 0.1364 4.0383 -4.3892 O 0 0 -2.0392 0.6072 -5.7547 O 0 0 -3.1118 2.7740 -4.7558 O 0 0 -3.1542 0.4944 -3.4758 O 0 0 -1.0102 1.1466 3.2040 O 0 0 1.6924 0.7358 3.4923 O 0 0 -4.7876 -2.0463 2.4050 H 0 0 1.6381 -1.9991 2.7487 H 0 0 -3.0120 -5.4257 4.9696 H 0 0 -1.2794 -5.1992 4.9140 H 0 0 2.9449 0.4074 1.3229 H 0 0 1.4585 2.4703 2.4401 H 0 0 -0.9119 -0.3244 0.5689 H 0 0 -0.5941 1.8295 1.3341 H 0 0 2.4629 2.6621 0.1548 H 0 0 0.9732 1.9344 -0.4820 H 0 0 0.9657 -1.0827 -2.0552 H 0 0 1.6598 2.1463 -5.9872 H 0 0 -1.5621 -0.2414 -5.6366 H 0 0 -2.7358 -0.3601 -3.2385 H 0 0 -0.8926 2.0237 3.6069 H 0 0 2.6447 0.9059 3.5908 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 222 > 7.14373 > -8.21937 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 5.0758 -0.1920 1.8287 N 0 0 3.8640 0.2262 1.3945 C 0 0 5.5275 -1.4153 1.4285 C 0 0 2.9934 -0.4103 0.5887 N 0 0 4.6901 -2.1620 0.5845 C 0 0 3.4713 -1.6075 0.2179 C 0 0 4.8485 -3.4022 0.0161 N 0 0 3.7527 -3.5986 -0.6839 C 0 0 2.8843 -2.5399 -0.5949 N 0 0 6.7595 -1.8862 1.8429 N 0 0 -4.5777 5.3883 1.7211 P 0 0 -3.8934 3.9571 1.4258 O 0 0 -4.4893 2.5638 0.8733 P 0 0 -3.2228 1.5652 0.8653 O 0 0 -3.0959 0.0013 0.4885 P 0 0 -0.0880 -0.8821 -1.0498 C 0 0 3 0 0 0 0.6203 -1.9335 -0.3675 O 0 0 0.8820 -0.3561 -2.0925 C 0 0 3 0 0 0 1.6032 -2.4770 -1.2727 C 0 0 3 0 0 0 1.5464 -1.6375 -2.5510 C 0 0 3 0 0 0 -0.5353 0.1758 -0.0530 C 0 0 -1.5503 -0.3703 0.7851 O 0 0 -3.8900 -0.7409 1.6858 O 0 0 -3.5823 -0.3527 -0.8871 O 0 0 -5.3940 2.0205 2.0978 O 0 0 -5.2107 2.6645 -0.4390 O 0 0 -5.2755 5.7720 0.3140 O 0 0 -3.6456 6.4338 2.2584 O 0 0 -5.8325 5.0332 2.6749 O 0 0 2.8000 -1.4142 -3.1656 O 0 0 0.1939 0.2883 -3.1481 O 0 0 3.5545 1.2054 1.7433 H 0 0 3.5345 -4.4793 -1.2728 H 0 0 7.3335 -1.3176 2.4503 H 0 0 7.0921 -2.7929 1.5439 H 0 0 -0.9684 -1.3363 -1.5225 H 0 0 1.6079 0.3476 -1.6708 H 0 0 1.3052 -3.5098 -1.4894 H 0 0 0.9112 -2.1383 -3.2921 H 0 0 0.2893 0.4768 0.5998 H 0 0 -0.9149 1.0668 -0.5639 H 0 0 -3.6295 -0.5550 2.6128 H 0 0 -4.9828 1.9227 2.9828 H 0 0 -5.6713 6.6632 0.2093 H 0 0 -5.6725 4.8690 3.6285 H 0 0 3.3290 -0.8402 -2.5864 H 0 0 0.8472 0.4935 -3.8386 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 223 > 7.16371 > -8.19939 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.1357 -3.3771 0.3440 N 0 0 2.0509 -2.1735 -0.2694 C 0 0 1.4679 -3.5612 1.5190 C 0 0 1.3755 -1.0762 0.1203 N 0 0 0.7322 -2.4725 2.0141 C 0 0 0.7335 -1.2954 1.2777 C 0 0 -0.0320 -2.3344 3.1474 N 0 0 -0.4860 -1.1007 3.1033 C 0 0 -0.0547 -0.4297 1.9870 N 0 0 1.5222 -4.7724 2.1835 N 0 0 0.7081 7.1881 1.4816 P 0 0 1.1008 7.4903 -0.0517 O 0 0 1.6522 6.5532 -1.2424 P 0 0 0.4369 5.5443 -1.5787 O 0 0 0.2779 4.4374 -2.7459 P 0 0 0.1292 2.2212 -0.2004 C 0 0 3 0 0 0 -0.6154 1.0812 0.2599 O 0 0 1.3099 2.3209 0.7521 C 0 0 3 0 0 0 -0.3999 0.9476 1.6794 C 0 0 3 0 0 0 0.6727 1.9602 2.0808 C 0 0 3 0 0 0 0.5202 2.0232 -1.6579 C 0 0 1.1389 3.1780 -2.2031 O 0 0 -1.2744 3.9997 -2.6225 O 0 0 0.6809 4.9155 -4.1110 O 0 0 1.6708 7.5535 -2.5137 O 0 0 2.9694 5.8899 -0.9646 O 0 0 -0.3976 6.0135 1.3798 O 0 0 0.2515 8.3878 2.2599 O 0 0 1.9944 6.4398 2.1094 O 0 0 0.0352 3.1075 2.6404 O 0 0 1.9002 3.6012 0.7451 O 0 0 2.6013 -2.0829 -1.1996 H 0 0 -1.1259 -0.6409 3.8444 H 0 0 2.0619 -5.5333 1.7941 H 0 0 1.0285 -4.9035 3.0560 H 0 0 -0.5080 3.1094 -0.1117 H 0 0 2.0739 1.5788 0.4946 H 0 0 -1.3600 1.1537 2.1675 H 0 0 1.3995 1.5960 2.8134 H 0 0 -0.3469 1.7370 -2.2631 H 0 0 1.2262 1.1905 -1.7519 H 0 0 -1.9625 4.5819 -3.0086 H 0 0 0.8474 8.0295 -2.7531 H 0 0 -0.1660 5.1877 0.9045 H 0 0 2.7637 6.9772 2.3945 H 0 0 -0.3822 2.8298 3.4738 H 0 0 2.5566 3.6255 1.4620 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 224 > 7.17759 > -8.18551 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1137 5.8898 -0.9461 N 0 0 -0.6931 5.1378 -0.1606 C 0 0 1.1849 5.2935 -1.5452 C 0 0 -0.5969 3.8275 0.1364 N 0 0 1.3757 3.9247 -1.2994 C 0 0 0.4670 3.2809 -0.4726 C 0 0 2.3375 3.0455 -1.7350 N 0 0 2.0235 1.8926 -1.1831 C 0 0 0.8963 1.9806 -0.4107 N 0 0 2.0378 6.0198 -2.3548 N 0 0 -4.7008 -1.5659 1.1314 P 0 0 -3.3578 -1.9622 0.3311 O 0 0 -2.6922 -3.3931 -0.0034 P 0 0 -1.2723 -3.0195 -0.6641 O 0 0 -0.0413 -3.9146 -1.1936 P 0 0 1.0207 -1.2961 0.4002 C 0 0 3 0 0 0 0.3633 -0.3064 -0.4107 O 0 0 1.8165 -0.5160 1.4353 C 0 0 3 0 0 0 0.2642 0.9160 0.3481 C 0 0 3 0 0 0 0.8726 0.6318 1.7212 C 0 0 3 0 0 0 1.8841 -2.2003 -0.4698 C 0 0 1.1469 -2.8616 -1.4927 O 0 0 0.4365 -4.7453 0.1087 O 0 0 -0.3961 -4.7799 -2.3695 O 0 0 -2.2940 -3.9771 1.4506 O 0 0 -3.5498 -4.3057 -0.8301 O 0 0 -4.3853 -1.9334 2.6723 O 0 0 -5.9542 -2.1850 0.5852 O 0 0 -4.6830 0.0502 1.1162 O 0 0 1.5439 1.7326 2.2997 O 0 0 2.0572 -1.2798 2.6022 O 0 0 -1.5289 5.6627 0.2892 H 0 0 2.5759 0.9720 -1.3097 H 0 0 1.8687 7.0057 -2.5023 H 0 0 2.8318 5.5774 -2.7976 H 0 0 0.2434 -1.8869 0.8965 H 0 0 2.7756 -0.1493 1.0519 H 0 0 -0.7992 1.1645 0.4377 H 0 0 0.0948 0.3056 2.4233 H 0 0 2.6449 -1.6042 -0.9847 H 0 0 2.4073 -2.9499 0.1318 H 0 0 0.6304 -4.2666 0.9423 H 0 0 -1.7400 -3.4278 2.0447 H 0 0 -5.1074 -1.8679 3.3328 H 0 0 -3.8889 0.5186 1.4510 H 0 0 0.8915 2.4444 2.4158 H 0 0 2.6067 -2.0402 2.3473 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 225 > 7.27931 > -8.08379 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.9173 -3.8485 -2.5066 N 0 0 2.7402 -3.2065 -2.3217 C 0 0 4.9637 -3.5447 -1.6860 C 0 0 2.4274 -2.2684 -1.4081 N 0 0 4.7400 -2.5746 -0.6960 C 0 0 3.4794 -1.9971 -0.6212 C 0 0 5.5687 -2.0556 0.2686 N 0 0 4.8299 -1.1829 0.9185 C 0 0 3.5544 -1.1087 0.4177 N 0 0 6.1859 -4.1736 -1.8337 N 0 0 -5.9282 3.7910 1.5613 P 0 0 -4.7090 2.8277 1.1330 O 0 0 -3.1209 2.9324 1.3956 P 0 0 -2.4819 1.7050 0.5671 O 0 0 -2.7085 1.1939 -0.9480 P 0 0 0.4054 0.2095 0.0693 C 0 0 3 0 0 0 1.8152 0.3712 -0.1558 O 0 0 0.2714 -1.0343 0.9343 C 0 0 3 0 0 0 2.5207 -0.2374 0.9448 C 0 0 3 0 0 0 1.4737 -0.8955 1.8461 C 0 0 3 0 0 0 -0.3255 0.1285 -1.2629 C 0 0 -1.7182 -0.0775 -1.0818 O 0 0 -4.1721 0.5079 -0.8817 O 0 0 -2.5636 2.2520 -2.0023 O 0 0 -2.6767 4.2345 0.5463 O 0 0 -2.7265 2.9742 2.8432 O 0 0 -7.2281 3.1518 0.8457 O 0 0 -6.0770 3.9766 3.0441 O 0 0 -5.6838 5.1651 0.7477 O 0 0 1.8881 -2.1385 2.3788 O 0 0 -0.9430 -1.0599 1.6616 O 0 0 1.9429 -3.4865 -3.0018 H 0 0 5.1597 -0.5816 1.7549 H 0 0 6.9599 -3.9469 -1.2239 H 0 0 6.3071 -4.8680 -2.5583 H 0 0 0.0509 1.0900 0.6189 H 0 0 0.3318 -1.9574 0.3483 H 0 0 3.0276 0.5698 1.4869 H 0 0 1.2412 -0.2335 2.6895 H 0 0 0.0620 -0.7022 -1.8623 H 0 0 -0.1470 1.0343 -1.8533 H 0 0 -4.5813 0.1869 -1.7132 H 0 0 -2.8923 4.2721 -0.4098 H 0 0 -7.2124 3.0082 -0.1244 H 0 0 -5.5846 5.1272 -0.2272 H 0 0 1.1288 -2.5216 2.8502 H 0 0 -1.0122 -0.2344 2.1707 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 226 > 7.31233 > -8.05077 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3643 4.6186 1.6130 N 0 0 -0.5851 3.2841 1.5573 C 0 0 0.8314 5.1030 1.1702 C 0 0 0.2340 2.3135 1.1113 N 0 0 1.7589 4.1684 0.6830 C 0 0 1.3977 2.8277 0.6865 C 0 0 3.0241 4.3277 0.1733 N 0 0 3.4248 3.1124 -0.1297 C 0 0 2.4760 2.1656 0.1639 N 0 0 1.1039 6.4580 1.2055 N 0 0 -3.9893 -2.7143 -0.3978 P 0 0 -3.5069 -4.2424 -0.5715 O 0 0 -2.0694 -4.9655 -0.4710 P 0 0 -1.6092 -4.7169 1.0562 O 0 0 -0.3805 -3.8683 1.6709 P 0 0 1.2748 -1.0223 0.6056 C 0 0 3 0 0 0 2.1428 0.0213 1.0764 O 0 0 0.7373 -0.5359 -0.7308 C 0 0 3 0 0 0 2.6442 0.7436 -0.0667 C 0 0 3 0 0 0 1.9546 0.1617 -1.3031 C 0 0 3 0 0 0 0.2023 -1.3095 1.6463 C 0 0 -0.6623 -2.3458 1.2081 O 0 0 -0.7025 -3.8599 3.2563 O 0 0 0.9763 -4.4043 1.3162 O 0 0 -2.4535 -6.5361 -0.4796 O 0 0 -1.0678 -4.5618 -1.5118 O 0 0 -2.8648 -1.8330 -1.1506 O 0 0 -5.3921 -2.4598 -0.8687 O 0 0 -3.7439 -2.3966 1.1669 O 0 0 1.6219 1.1140 -2.2942 O 0 0 0.3289 -1.6186 -1.5462 O 0 0 -1.5525 2.9549 1.9213 H 0 0 4.3832 2.8577 -0.5615 H 0 0 0.4088 7.0991 1.5631 H 0 0 1.9912 6.8147 0.8770 H 0 0 1.8785 -1.9266 0.4567 H 0 0 -0.1072 0.1522 -0.6146 H 0 0 3.7229 0.5532 -0.1176 H 0 0 2.6144 -0.5753 -1.7777 H 0 0 -0.4037 -0.4169 1.8352 H 0 0 0.6621 -1.5740 2.6054 H 0 0 -1.5801 -3.5435 3.5589 H 0 0 -2.6766 -6.9656 -1.3327 H 0 0 -3.0228 -0.8742 -1.2831 H 0 0 -2.8494 -2.5303 1.5445 H 0 0 0.9246 1.6929 -1.9429 H 0 0 0.1071 -1.2575 -2.4215 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 227 > 7.31461 > -8.04849 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.0667 0.6891 3.6972 N 0 0 -0.9858 0.4768 2.3630 C 0 0 -0.1359 0.1111 4.5095 C 0 0 -0.0832 -0.2524 1.6805 N 0 0 0.8519 -0.6737 3.8944 C 0 0 0.8134 -0.8036 2.5130 C 0 0 1.9084 -1.3785 4.4185 N 0 0 2.5011 -1.9263 3.3799 C 0 0 1.8788 -1.6045 2.2010 N 0 0 -0.1762 0.2995 5.8780 N 0 0 6.3875 -4.9236 -2.5028 P 0 0 5.5747 -5.4813 -3.7786 O 0 0 4.7701 -4.7363 -4.9619 P 0 0 3.6736 -3.8206 -4.2108 O 0 0 2.6692 -2.6892 -4.7766 P 0 0 1.4681 -1.4787 -1.2126 C 0 0 3 0 0 0 2.1717 -0.9931 -0.0556 O 0 0 0.6424 -2.6559 -0.7029 C 0 0 3 0 0 0 2.3101 -2.0686 0.8937 C 0 0 3 0 0 0 1.5163 -3.2663 0.3747 C 0 0 3 0 0 0 2.4855 -1.7683 -2.3148 C 0 0 1.8217 -2.1768 -3.4988 O 0 0 3.6480 -1.4534 -5.1391 O 0 0 1.8191 -3.1477 -5.9270 O 0 0 5.8379 -3.6666 -5.5361 O 0 0 4.2019 -5.6594 -6.0003 O 0 0 5.2412 -4.3003 -1.5496 O 0 0 7.5017 -3.9709 -2.8247 O 0 0 6.8522 -6.2466 -1.7008 O 0 0 2.4123 -4.2167 -0.1937 O 0 0 0.2319 -3.5767 -1.6883 O 0 0 -1.7515 0.9598 1.7656 H 0 0 3.3765 -2.5602 3.4190 H 0 0 -0.9034 0.8740 6.2814 H 0 0 0.5145 -0.1286 6.4794 H 0 0 0.7935 -0.6909 -1.5681 H 0 0 -0.2622 -2.2579 -0.2281 H 0 0 3.3814 -2.2906 0.9698 H 0 0 0.9308 -3.7894 1.1376 H 0 0 3.2029 -2.5314 -2.0024 H 0 0 3.0621 -0.8604 -2.5226 H 0 0 4.2697 -1.1179 -4.4591 H 0 0 6.2537 -3.0312 -4.9154 H 0 0 4.4856 -4.8673 -1.2860 H 0 0 7.6392 -6.7399 -2.0158 H 0 0 2.9736 -4.5523 0.5262 H 0 0 1.0265 -4.0092 -2.0443 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 228 > 7.32102 > -8.04208 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.7817 -0.6230 6.4569 N 0 0 3.6140 -0.3682 5.4198 C 0 0 1.4851 -0.2068 6.3747 C 0 0 3.3448 0.2605 4.2593 N 0 0 1.1018 0.4631 5.2029 C 0 0 2.0604 0.6490 4.2179 C 0 0 -0.0997 1.0033 4.8148 N 0 0 0.1217 1.5068 3.6193 C 0 0 1.4132 1.3129 3.2079 N 0 0 0.5987 -0.4411 7.4089 N 0 0 -4.7256 -2.2546 -0.4468 P 0 0 -3.6195 -1.9152 -1.5712 O 0 0 -3.5335 -0.7137 -2.6447 P 0 0 -2.3672 0.2584 -2.1024 O 0 0 -2.1768 1.0568 -0.7147 P 0 0 0.8176 2.8870 0.2995 C 0 0 3 0 0 0 1.0122 1.5964 0.9102 O 0 0 1.3494 3.9036 1.2977 C 0 0 3 0 0 0 2.0078 1.7181 1.9457 C 0 0 3 0 0 0 2.5235 3.1540 1.8870 C 0 0 3 0 0 0 -0.6553 3.0824 -0.0286 C 0 0 -1.0307 2.1507 -1.0387 O 0 0 -3.5277 1.9386 -0.5978 O 0 0 -1.8971 0.1805 0.4720 O 0 0 -2.8524 -1.4156 -3.9326 O 0 0 -4.8391 -0.0315 -2.9329 O 0 0 -4.0140 -3.3937 0.4531 O 0 0 -6.0706 -2.6489 -0.9846 O 0 0 -4.7483 -0.9690 0.5301 O 0 0 2.9136 3.6836 3.1378 O 0 0 1.7745 5.0950 0.6625 O 0 0 4.6333 -0.7187 5.5413 H 0 0 -0.6160 2.0161 3.0157 H 0 0 0.9147 -0.9260 8.2377 H 0 0 -0.3617 -0.1315 7.3457 H 0 0 1.4025 2.8962 -0.6292 H 0 0 0.6198 4.1627 2.0737 H 0 0 2.8091 1.0054 1.7216 H 0 0 3.3837 3.2236 1.2090 H 0 0 -0.8386 4.0870 -0.4211 H 0 0 -1.2807 2.9386 0.8586 H 0 0 -3.7759 2.5246 -1.3441 H 0 0 -1.9965 -1.8812 -3.8205 H 0 0 -3.1365 -3.2044 0.8484 H 0 0 -5.2384 -0.1676 0.2480 H 0 0 3.6412 3.1326 3.4736 H 0 0 0.9970 5.4928 0.2353 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 229 > 7.33626 > -8.02684 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.5712 1.1315 0.6553 N 0 0 2.2320 1.0136 0.4963 C 0 0 4.3584 0.0565 0.3710 C 0 0 1.5182 -0.0535 0.0843 N 0 0 3.7140 -1.1092 -0.0706 C 0 0 2.3300 -1.0879 -0.1843 C 0 0 4.2129 -2.3349 -0.4368 N 0 0 3.1583 -3.0441 -0.7733 C 0 0 1.9924 -2.3345 -0.6363 N 0 0 5.7316 0.1266 0.5110 N 0 0 -1.2041 4.1792 -0.0025 P 0 0 -1.4142 3.8346 1.5611 O 0 0 -1.8976 2.5037 2.3357 P 0 0 -2.9712 1.8449 1.3288 O 0 0 -3.5882 0.3610 1.2079 P 0 0 -1.5224 -2.5203 -0.3752 C 0 0 3 0 0 0 -0.2014 -2.6203 0.1804 O 0 0 -1.3073 -1.7037 -1.6366 C 0 0 3 0 0 0 0.6803 -2.8571 -0.9396 C 0 0 3 0 0 0 -0.0312 -2.3185 -2.1902 C 0 0 3 0 0 0 -2.5055 -1.9472 0.6352 C 0 0 -2.3098 -0.5493 0.8055 O 0 0 -3.8842 -0.0554 2.7421 O 0 0 -4.7651 0.2475 0.2829 O 0 0 -0.6240 1.5156 2.2281 O 0 0 -2.3988 2.7249 3.7324 O 0 0 -0.5391 2.8392 -0.6143 O 0 0 -0.4338 5.4379 -0.2729 O 0 0 -2.7028 4.1544 -0.6073 O 0 0 0.7267 -1.3536 -2.8993 O 0 0 -2.3783 -1.8435 -2.5494 O 0 0 1.6603 1.9032 0.7340 H 0 0 3.1775 -4.0679 -1.1216 H 0 0 6.3137 -0.6699 0.2902 H 0 0 6.1588 0.9858 0.8291 H 0 0 -1.8553 -3.5387 -0.6194 H 0 0 -1.1536 -0.6372 -1.4337 H 0 0 0.7728 -3.9477 -1.0237 H 0 0 -0.2466 -3.1397 -2.8842 H 0 0 -3.5286 -2.1291 0.2900 H 0 0 -2.3749 -2.4242 1.6116 H 0 0 -4.6776 0.3112 3.1870 H 0 0 0.1295 1.6449 2.8425 H 0 0 -0.2198 2.8481 -1.5415 H 0 0 -3.2844 4.9314 -0.4651 H 0 0 0.1634 -1.0077 -3.6127 H 0 0 -3.1773 -1.4945 -2.1191 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 230 > 7.36893 > -7.99417 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.3455 -4.5041 1.9862 N 0 0 1.0515 -3.3500 2.0272 C 0 0 -0.9661 -4.4566 1.6132 C 0 0 0.6387 -2.1013 1.7409 N 0 0 -1.4961 -3.1963 1.2948 C 0 0 -0.6536 -2.0966 1.3788 C 0 0 -2.7542 -2.8127 0.8965 N 0 0 -2.6814 -1.5078 0.7453 C 0 0 -1.4287 -1.0252 1.0229 N 0 0 -1.7290 -5.6081 1.5576 N 0 0 5.9632 4.1241 3.3005 P 0 0 5.5747 3.2295 4.5861 O 0 0 4.2693 2.3272 4.8807 P 0 0 4.3593 1.1213 3.8128 O 0 0 3.3625 -0.1138 3.5210 P 0 0 0.8687 1.7037 1.0477 C 0 0 3 0 0 0 0.3072 0.4913 0.4981 O 0 0 -0.2067 2.3061 1.9576 C 0 0 3 0 0 0 -1.0530 0.3710 0.9506 C 0 0 3 0 0 0 -1.1405 1.1481 2.2580 C 0 0 3 0 0 0 2.2289 1.3832 1.6621 C 0 0 2.0762 0.5299 2.7865 O 0 0 4.1248 -0.9506 2.3659 O 0 0 3.0289 -0.9307 4.7365 O 0 0 4.6155 1.6121 6.2884 O 0 0 2.9729 3.0830 4.8700 O 0 0 7.4570 4.6430 3.6366 O 0 0 4.9908 5.2199 2.9746 O 0 0 6.1990 3.0608 2.1074 O 0 0 -0.6490 0.3755 3.3453 O 0 0 0.2859 2.9555 3.1088 O 0 0 2.0881 -3.4458 2.3318 H 0 0 -3.4959 -0.8649 0.4404 H 0 0 -1.3111 -6.4973 1.7954 H 0 0 -2.7009 -5.5702 1.2818 H 0 0 1.0397 2.3817 0.2027 H 0 0 -0.7616 3.0527 1.3753 H 0 0 -1.6781 0.8435 0.1819 H 0 0 -2.1613 1.4592 2.4994 H 0 0 2.7316 2.3024 1.9781 H 0 0 2.8527 0.8774 0.9191 H 0 0 4.4379 -0.4884 1.5602 H 0 0 5.4467 1.0973 6.3662 H 0 0 8.1510 3.9836 3.8497 H 0 0 5.4186 2.6820 1.6495 H 0 0 -0.7330 0.9172 4.1483 H 0 0 0.7710 2.3029 3.6414 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 231 > 7.39142 > -7.97168 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.2893 -1.8206 -3.6696 N 0 0 -2.5688 -0.6780 -3.5795 C 0 0 -3.6168 -2.4811 -2.5214 C 0 0 -2.1054 -0.0596 -2.4766 N 0 0 -3.1743 -1.9204 -1.3126 C 0 0 -2.4484 -0.7397 -1.3712 C 0 0 -3.3214 -2.3310 -0.0097 N 0 0 -2.6944 -1.4234 0.7086 C 0 0 -2.1606 -0.4299 -0.0677 N 0 0 -4.3514 -3.6515 -2.5621 N 0 0 2.6086 -0.3891 -2.2565 P 0 0 3.6090 0.7455 -1.6920 O 0 0 3.3021 2.0804 -0.8367 P 0 0 2.7226 1.5416 0.5643 O 0 0 3.3638 0.7581 1.8174 P 0 0 0.1487 0.9090 2.1115 C 0 0 3 0 0 0 -0.1341 0.2315 0.8775 O 0 0 -1.2176 1.1490 2.7275 C 0 0 3 0 0 0 -1.3984 0.7156 0.3862 C 0 0 3 0 0 0 -2.0419 1.5353 1.5104 C 0 0 3 0 0 0 1.0780 0.0644 2.9711 C 0 0 2.2466 -0.3220 2.2560 O 0 0 4.5049 -0.1694 1.1414 O 0 0 3.8693 1.6435 2.9192 O 0 0 4.7703 2.6446 -0.4648 O 0 0 2.4140 3.0692 -1.5344 O 0 0 3.6008 -1.4520 -2.9634 O 0 0 1.5141 0.1180 -3.1498 O 0 0 2.0901 -1.1825 -0.9486 O 0 0 -1.8629 2.9228 1.2271 O 0 0 -1.1843 2.1431 3.7286 O 0 0 -2.3344 -0.1973 -4.5231 H 0 0 -2.6004 -1.4395 1.7853 H 0 0 -4.6528 -4.0226 -3.4528 H 0 0 -4.5902 -4.1391 -1.7094 H 0 0 0.6355 1.8622 1.8746 H 0 0 -1.6068 0.2212 3.1625 H 0 0 -1.1860 1.3440 -0.4863 H 0 0 -3.1135 1.3650 1.6509 H 0 0 0.5802 -0.8654 3.2656 H 0 0 1.3683 0.5949 3.8838 H 0 0 4.2504 -0.7758 0.4136 H 0 0 5.4071 2.0489 -0.0158 H 0 0 4.3324 -1.8388 -2.4373 H 0 0 1.3745 -0.7866 -0.4065 H 0 0 -2.3750 3.1232 0.4250 H 0 0 -2.1034 2.3275 3.9866 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 232 > 7.40571 > -7.95739 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.6789 -4.1339 1.8748 N 0 0 1.1197 -2.9766 1.3294 C 0 0 -0.5969 -4.1869 2.3544 C 0 0 0.4613 -1.8119 1.1813 N 0 0 -1.3717 -3.0212 2.2434 C 0 0 -0.7889 -1.9032 1.6613 C 0 0 -2.6656 -2.7534 2.6191 N 0 0 -2.8684 -1.5010 2.2733 C 0 0 -1.7608 -0.9389 1.6892 N 0 0 -1.0921 -5.3454 2.9236 N 0 0 0.5835 -1.3046 -3.0934 P 0 0 0.4436 0.2202 -3.5927 O 0 0 1.4117 1.2049 -4.4270 P 0 0 0.8067 2.6804 -4.1619 O 0 0 0.5865 3.5139 -2.7940 P 0 0 0.2945 1.4649 0.5133 C 0 0 3 0 0 0 -0.7489 0.5375 0.1445 O 0 0 0.1832 1.6242 2.0231 C 0 0 3 0 0 0 -1.7042 0.4364 1.2168 C 0 0 3 0 0 0 -1.2946 1.4346 2.2944 C 0 0 3 0 0 0 0.1337 2.7346 -0.3181 C 0 0 0.3550 2.3747 -1.6761 O 0 0 2.0593 4.0944 -2.4638 O 0 0 -0.4875 4.5597 -2.8738 O 0 0 2.7914 1.1901 -3.5843 O 0 0 1.5664 0.8425 -5.8753 O 0 0 1.0516 -2.1105 -4.4142 O 0 0 -0.6458 -1.8645 -2.4381 O 0 0 1.8984 -1.3246 -2.1551 O 0 0 -1.9920 2.6603 2.0877 O 0 0 0.7042 2.8343 2.5271 O 0 0 2.1405 -2.9909 0.9630 H 0 0 -3.7871 -0.9494 2.4206 H 0 0 -0.5021 -6.1638 2.9866 H 0 0 -2.0377 -5.3823 3.2799 H 0 0 1.2504 0.9964 0.2504 H 0 0 0.7333 0.8031 2.4986 H 0 0 -2.6889 0.6640 0.7919 H 0 0 -1.4958 1.1117 3.3207 H 0 0 0.8646 3.4946 -0.0266 H 0 0 -0.8760 3.1477 -0.2450 H 0 0 2.8183 3.4759 -2.4152 H 0 0 2.7578 1.3524 -2.6177 H 0 0 1.8564 -1.8143 -4.8901 H 0 0 1.8213 -1.0186 -1.2264 H 0 0 -2.9376 2.4844 2.2317 H 0 0 0.1050 3.5530 2.2632 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 233 > 7.43307 > -7.93003 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4068 -3.8950 3.1192 N 0 0 -0.6078 -3.1067 2.0378 C 0 0 0.6474 -3.6222 3.9403 C 0 0 0.1076 -2.0426 1.6278 N 0 0 1.4617 -2.5318 3.5965 C 0 0 1.1367 -1.8100 2.4562 C 0 0 2.5802 -2.0088 4.1986 N 0 0 2.9311 -0.9929 3.4407 C 0 0 2.0875 -0.8286 2.3718 N 0 0 0.8921 -4.3965 5.0587 N 0 0 -2.6033 5.5943 0.6368 P 0 0 -3.1406 5.2611 -0.8475 O 0 0 -2.3739 4.7824 -2.1838 P 0 0 -1.9102 3.2704 -1.8696 O 0 0 -1.0244 2.2264 -2.7229 P 0 0 0.7071 0.8704 -0.2666 C 0 0 3 0 0 0 0.9482 0.8221 1.1489 O 0 0 1.5191 -0.2697 -0.8601 C 0 0 3 0 0 0 2.2330 0.2085 1.3681 C 0 0 3 0 0 0 2.7636 -0.2331 0.0033 C 0 0 3 0 0 0 -0.7886 0.7793 -0.5306 C 0 0 -1.0990 0.8285 -1.9144 O 0 0 -1.9394 1.9382 -4.0261 O 0 0 0.3609 2.7052 -3.0476 O 0 0 -3.5703 4.5981 -3.2555 O 0 0 -1.2727 5.6971 -2.6349 O 0 0 -1.7710 4.2758 1.0636 O 0 0 -3.6692 5.9890 1.6174 O 0 0 -1.4503 6.7063 0.4266 O 0 0 3.4349 -1.4775 0.0372 O 0 0 1.8197 -0.0348 -2.2230 O 0 0 -1.4596 -3.3683 1.4197 H 0 0 3.7811 -0.3470 3.6152 H 0 0 0.2833 -5.1745 5.2717 H 0 0 1.6737 -4.1924 5.6663 H 0 0 1.0822 1.8318 -0.6377 H 0 0 1.0067 -1.2337 -0.7819 H 0 0 2.8882 0.9787 1.7925 H 0 0 3.4693 0.5137 -0.3809 H 0 0 -1.3217 1.5752 -0.0002 H 0 0 -1.1871 -0.1603 -0.1333 H 0 0 -2.8599 1.6251 -3.8955 H 0 0 -4.3267 4.0170 -3.0262 H 0 0 -1.0334 3.9754 0.4914 H 0 0 -1.7119 7.6414 0.2893 H 0 0 3.6704 -1.7067 -0.8776 H 0 0 2.4177 -0.7425 -2.5177 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 234 > 7.59085 > -7.77225 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4549 2.9541 -5.8028 N 0 0 0.6260 2.1569 -5.6304 C 0 0 -1.3510 3.0728 -4.7808 C 0 0 0.9709 1.4269 -4.5520 N 0 0 -1.0835 2.3491 -3.6084 C 0 0 0.0652 1.5726 -3.5720 C 0 0 -1.7708 2.2496 -2.4234 N 0 0 -1.0574 1.4295 -1.6816 C 0 0 0.0661 0.9902 -2.3305 N 0 0 -2.4698 3.8744 -4.9083 N 0 0 -2.5682 0.0352 5.1434 P 0 0 -1.2178 -0.4652 4.4165 O 0 0 -0.1022 -1.5427 4.8594 P 0 0 1.0507 -1.4221 3.7380 O 0 0 1.9749 -0.1861 3.2622 P 0 0 0.7705 -0.8924 0.2981 C 0 0 3 0 0 0 1.2157 0.2896 -0.4027 O 0 0 0.0602 -1.7585 -0.7396 C 0 0 3 0 0 0 1.0823 0.0824 -1.8221 C 0 0 3 0 0 0 0.7936 -1.4020 -2.0131 C 0 0 3 0 0 0 1.9833 -1.5445 0.9616 C 0 0 2.6431 -0.6672 1.8708 O 0 0 0.9083 0.9463 2.8191 O 0 0 2.9582 0.2835 4.2953 O 0 0 0.5675 -0.8848 6.1755 O 0 0 -0.6273 -2.9345 5.0606 O 0 0 -3.5095 -1.2783 5.1480 O 0 0 -2.3692 0.6864 6.4799 O 0 0 -3.2563 0.9809 4.0272 O 0 0 0.0400 -1.6841 -3.1748 O 0 0 0.1325 -3.1448 -0.4737 O 0 0 1.3042 2.0996 -6.4748 H 0 0 -1.3105 1.1245 -0.6754 H 0 0 -2.6270 4.3803 -5.7693 H 0 0 -3.1316 3.9609 -4.1488 H 0 0 0.0550 -0.5780 1.0630 H 0 0 -0.9985 -1.4865 -0.8240 H 0 0 2.0300 0.3655 -2.2934 H 0 0 1.7332 -1.9642 -2.0787 H 0 0 2.7297 -1.8131 0.2068 H 0 0 1.7076 -2.4600 1.4937 H 0 0 1.2304 1.8551 2.6393 H 0 0 0.9309 0.0245 6.1191 H 0 0 -3.3369 -1.9822 5.8090 H 0 0 -4.0616 1.4871 4.2669 H 0 0 -0.1860 -2.6296 -3.1531 H 0 0 -0.3111 -3.3013 0.3774 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 235 > 7.65264 > -7.71046 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.5462 -3.2412 4.3198 N 0 0 1.8896 -2.1244 4.7139 C 0 0 2.7309 -3.4566 2.9851 C 0 0 1.3636 -1.1443 3.9541 N 0 0 2.2191 -2.4908 2.1048 C 0 0 1.5658 -1.3961 2.6515 C 0 0 2.2383 -2.4060 0.7334 N 0 0 1.6126 -1.2829 0.4510 C 0 0 1.1803 -0.6374 1.5787 N 0 0 3.3960 -4.5810 2.5340 N 0 0 -2.8620 8.0988 -1.2128 P 0 0 -1.3878 7.9225 -0.5817 O 0 0 -0.8165 6.8566 0.4865 P 0 0 -0.7138 5.4652 -0.3211 O 0 0 0.1120 5.0242 -1.6348 P 0 0 -0.3480 2.2247 0.1402 C 0 0 3 0 0 0 -0.2990 0.8140 0.4483 O 0 0 0.4319 2.9382 1.2506 C 0 0 3 0 0 0 0.4657 0.6199 1.6479 C 0 0 3 0 0 0 1.3371 1.8581 1.8079 C 0 0 3 0 0 0 0.2453 2.4115 -1.2564 C 0 0 -0.3569 3.5082 -1.9324 O 0 0 -0.5998 5.8626 -2.8207 O 0 0 1.5965 5.2324 -1.5487 O 0 0 0.7249 7.3048 0.6794 O 0 0 -1.5987 6.7763 1.7652 O 0 0 -3.7498 8.6336 0.0282 O 0 0 -3.4192 6.8772 -1.8835 O 0 0 -2.7473 9.3939 -2.1713 O 0 0 2.5077 1.7643 1.0050 O 0 0 -0.4915 3.3449 2.2580 O 0 0 1.7726 -2.0050 5.7856 H 0 0 1.4502 -0.8929 -0.5447 H 0 0 3.7502 -5.2531 3.2007 H 0 0 3.5317 -4.7384 1.5446 H 0 0 -1.4027 2.5236 0.1419 H 0 0 0.9681 3.8232 0.8995 H 0 0 -0.2597 0.5451 2.4676 H 0 0 1.6365 2.0084 2.8499 H 0 0 0.0525 1.5232 -1.8681 H 0 0 1.3320 2.5406 -1.2361 H 0 0 -1.5702 5.7827 -2.9398 H 0 0 1.2979 7.3860 -0.1126 H 0 0 -3.4569 9.4372 0.5082 H 0 0 -2.3504 9.2912 -3.0624 H 0 0 2.9948 2.6002 1.1022 H 0 0 0.0223 3.7566 2.9737 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 236 > 7.67697 > -7.68613 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.6349 2.0199 -0.3861 N 0 0 1.3445 1.6278 -0.4887 C 0 0 3.6011 1.0638 -0.2791 C 0 0 0.8440 0.3790 -0.5008 N 0 0 3.1812 -0.2758 -0.2830 C 0 0 1.8216 -0.5339 -0.3958 C 0 0 3.8910 -1.4472 -0.1877 N 0 0 2.9846 -2.3981 -0.2356 C 0 0 1.7119 -1.8989 -0.3712 N 0 0 4.9340 1.4133 -0.1705 N 0 0 -0.4375 1.7763 3.4368 P 0 0 -1.7658 2.5736 2.9841 O 0 0 -2.1984 3.1515 1.5388 P 0 0 -2.5049 1.8170 0.6858 O 0 0 -3.7418 0.7804 0.6811 P 0 0 -1.6535 -2.0632 -0.9892 C 0 0 3 0 0 0 -0.6201 -1.9687 0.0182 O 0 0 -0.9274 -2.3920 -2.2885 C 0 0 3 0 0 0 0.5221 -2.7318 -0.4160 C 0 0 3 0 0 0 0.1535 -3.3233 -1.7775 C 0 0 3 0 0 0 -2.4657 -0.7780 -0.9942 C 0 0 -3.0961 -0.6447 0.2758 O 0 0 -4.0903 0.5856 2.2488 O 0 0 -4.9101 1.2080 -0.1593 O 0 0 -3.6632 3.7822 1.8028 O 0 0 -1.2120 4.0883 0.9065 O 0 0 -0.7242 1.3320 4.9634 O 0 0 0.8365 2.5511 3.2569 O 0 0 -0.4770 0.3830 2.6203 O 0 0 1.2409 -3.4776 -2.6625 O 0 0 -0.3341 -1.2380 -2.8695 O 0 0 0.6178 2.4279 -0.5740 H 0 0 3.1846 -3.4594 -0.1782 H 0 0 5.1961 2.3896 -0.1714 H 0 0 5.6488 0.7027 -0.0914 H 0 0 -2.2902 -2.9045 -0.6863 H 0 0 -1.5702 -2.8602 -3.0400 H 0 0 0.6792 -3.5313 0.3182 H 0 0 -0.2882 -4.3144 -1.6100 H 0 0 -1.8266 0.0943 -1.1567 H 0 0 -3.2386 -0.8070 -1.7685 H 0 0 -3.3782 0.3095 2.8636 H 0 0 -3.7304 4.6595 2.2363 H 0 0 -1.5323 0.8132 5.1634 H 0 0 -1.2605 -0.2003 2.7048 H 0 0 0.8827 -3.7636 -3.5199 H 0 0 -1.0491 -0.6978 -3.2465 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 237 > 7.96775 > -7.39535 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.7733 -0.1159 4.9602 N 0 0 -0.1284 0.6697 4.0661 C 0 0 -0.6871 -1.4706 4.8232 C 0 0 0.6204 0.3023 3.0087 N 0 0 0.0735 -1.9581 3.7492 C 0 0 0.6758 -1.0354 2.9076 C 0 0 0.3625 -3.2374 3.3446 N 0 0 1.1269 -3.0969 2.2819 C 0 0 1.3311 -1.7825 1.9595 N 0 0 -1.3236 -2.3145 5.7134 N 0 0 -1.3660 4.8308 -2.6783 P 0 0 -2.2768 3.8834 -3.6102 O 0 0 -3.3315 2.7027 -3.3087 P 0 0 -2.4758 1.5744 -2.5338 O 0 0 -1.2500 0.6502 -3.0329 P 0 0 1.4921 -0.4932 -1.2695 C 0 0 3 0 0 0 1.3185 -0.2974 0.1520 O 0 0 2.7297 -1.3670 -1.4136 C 0 0 3 0 0 0 2.1348 -1.2403 0.8781 C 0 0 3 0 0 0 2.6624 -2.2231 -0.1642 C 0 0 3 0 0 0 0.2253 -1.1498 -1.8138 C 0 0 -0.8542 -0.2228 -1.7313 O 0 0 -1.9649 -0.4185 -4.0141 O 0 0 -0.1179 1.4110 -3.6605 O 0 0 -4.2880 3.3004 -2.1511 O 0 0 -4.0649 2.1977 -4.5174 O 0 0 -2.4176 5.8668 -2.0190 O 0 0 -0.2270 5.4996 -3.3921 O 0 0 -0.9157 3.9074 -1.4314 O 0 0 3.9250 -2.7585 0.1790 O 0 0 3.8935 -0.5405 -1.4045 O 0 0 -0.2296 1.7379 4.2242 H 0 0 1.5517 -3.9177 1.7211 H 0 0 -1.8585 -1.9244 6.4772 H 0 0 -1.2542 -3.3182 5.6130 H 0 0 1.6320 0.4988 -1.7115 H 0 0 2.7572 -1.9527 -2.3366 H 0 0 2.9549 -0.6911 1.3579 H 0 0 1.9650 -3.0497 -0.3402 H 0 0 -0.0632 -2.0218 -1.2190 H 0 0 0.3594 -1.4679 -2.8530 H 0 0 -2.7255 -0.9368 -3.6752 H 0 0 -3.8884 3.5717 -1.2978 H 0 0 -3.1830 5.5196 -1.5149 H 0 0 -0.1672 3.2846 -1.5496 H 0 0 3.8305 -3.2116 1.0337 H 0 0 3.8513 0.0475 -0.6319 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 238 > 8.18675 > -7.17635 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.0376 -1.6201 6.1252 N 0 0 0.7425 -2.5326 5.4986 C 0 0 -0.5408 -0.5788 5.4002 C 0 0 1.1184 -2.5732 4.2061 N 0 0 -0.2060 -0.5282 4.0379 C 0 0 0.6062 -1.5322 3.5314 C 0 0 -0.5419 0.3645 3.0485 N 0 0 0.0507 -0.0868 1.9633 C 0 0 0.7646 -1.2296 2.2048 N 0 0 -1.3441 0.3764 5.9944 N 0 0 6.1936 -8.2914 -0.2447 P 0 0 5.4654 -7.1783 0.6668 O 0 0 4.2928 -6.1195 0.3382 P 0 0 4.7892 -5.3554 -0.9919 O 0 0 4.0236 -4.3885 -2.0313 P 0 0 1.8047 -1.4022 -1.0136 C 0 0 3 0 0 0 2.1921 -1.1043 0.3391 O 0 0 0.5425 -2.2494 -0.9092 C 0 0 3 0 0 0 1.5276 -2.0081 1.2432 C 0 0 3 0 0 0 0.6634 -2.9602 0.4218 C 0 0 3 0 0 0 2.9962 -1.9905 -1.7685 C 0 0 3.4902 -3.1586 -1.1303 O 0 0 5.2354 -3.7495 -2.8918 O 0 0 2.9707 -5.0725 -2.8545 O 0 0 3.0753 -7.0473 -0.1820 O 0 0 3.9407 -5.2167 1.4845 O 0 0 7.0588 -7.4244 -1.3002 O 0 0 5.2740 -9.2933 -0.8796 O 0 0 7.3213 -8.9357 0.7159 O 0 0 1.3309 -4.2058 0.2644 O 0 0 0.3240 -3.1130 -2.0030 O 0 0 1.1139 -3.3381 6.1230 H 0 0 -0.0057 0.3718 0.9855 H 0 0 -1.5640 0.3041 6.9786 H 0 0 -1.7162 1.1459 5.4543 H 0 0 1.5554 -0.4511 -1.4995 H 0 0 -0.3145 -1.5669 -0.8534 H 0 0 2.3117 -2.5341 1.7990 H 0 0 -0.3146 -3.1754 0.8648 H 0 0 3.8180 -1.2668 -1.7773 H 0 0 2.7241 -2.2072 -2.8070 H 0 0 5.9658 -3.2991 -2.4169 H 0 0 3.2355 -7.6678 -0.9246 H 0 0 7.6936 -6.7593 -0.9587 H 0 0 7.0536 -9.6131 1.3728 H 0 0 1.4381 -4.5942 1.1496 H 0 0 0.9952 -3.8157 -1.9683 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 239 > 8.27435 > -7.08875 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.4071 -2.1318 -2.1313 N 0 0 0.1524 -1.6078 -1.0161 C 0 0 -1.6377 -1.6873 -2.5163 C 0 0 -0.3431 -0.6696 -0.1874 N 0 0 -2.2435 -0.7055 -1.7168 C 0 0 -1.5528 -0.2589 -0.5984 C 0 0 -3.4532 -0.0638 -1.8276 N 0 0 -3.5007 0.7542 -0.7988 C 0 0 -2.3717 0.6759 -0.0237 N 0 0 -2.2502 -2.1923 -3.6477 N 0 0 1.9218 8.6258 5.8118 P 0 0 1.4695 7.1022 5.5394 O 0 0 0.7748 6.0136 6.5067 P 0 0 0.7287 4.6655 5.6232 O 0 0 0.2234 3.1741 5.9745 P 0 0 -0.2394 1.4184 2.5391 C 0 0 3 0 0 0 -0.7665 1.8276 1.2647 O 0 0 -1.1646 0.3034 3.0164 C 0 0 3 0 0 0 -2.1554 1.4544 1.1848 C 0 0 3 0 0 0 -2.5181 0.7069 2.4656 C 0 0 3 0 0 0 -0.1320 2.6441 3.4426 C 0 0 0.5375 2.3061 4.6476 O 0 0 1.3227 2.6403 7.0334 O 0 0 -1.1941 3.0909 6.4626 O 0 0 1.9126 5.7081 7.6134 O 0 0 -0.5491 6.4364 7.0735 O 0 0 2.4121 9.1412 4.3599 O 0 0 2.9400 8.7985 6.9007 O 0 0 0.5434 9.4346 6.0469 O 0 0 -3.1736 1.5985 3.3632 O 0 0 -1.1594 0.1001 4.4116 O 0 0 1.1309 -1.9971 -0.7567 H 0 0 -4.3199 1.4202 -0.5639 H 0 0 -1.7806 -2.8998 -4.1961 H 0 0 -3.1623 -1.8621 -3.9324 H 0 0 0.7681 1.0140 2.3856 H 0 0 -0.8539 -0.6328 2.5372 H 0 0 -2.7292 2.3822 1.0738 H 0 0 -3.1813 -0.1517 2.3192 H 0 0 -1.1154 3.0747 3.6564 H 0 0 0.4455 3.4272 2.9383 H 0 0 2.2704 2.6611 6.7818 H 0 0 2.8053 5.4345 7.3129 H 0 0 1.7969 9.0690 3.5995 H 0 0 0.1044 9.3787 6.9223 H 0 0 -4.0141 1.8612 2.9506 H 0 0 -1.8542 -0.5484 4.6164 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 240 > 8.48781 > -6.87529 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 1.7834 -3.6875 1.8344 N 0 0 2.1940 -2.4034 1.7157 C 0 0 0.4473 -3.9399 1.9422 C 0 0 1.4504 -1.2818 1.6892 N 0 0 -0.4178 -2.8348 1.9141 C 0 0 0.1433 -1.5715 1.7872 C 0 0 -1.7871 -2.7515 1.9919 N 0 0 -2.0556 -1.4666 1.9106 C 0 0 -0.9199 -0.7084 1.7838 N 0 0 -0.0206 -5.2342 2.0707 N 0 0 1.0514 -1.7527 5.9690 P 0 0 1.5208 -0.2111 6.0449 O 0 0 2.9705 0.4569 6.2773 P 0 0 3.7369 0.2844 4.8711 O 0 0 3.8204 1.1484 3.5132 P 0 0 0.6382 2.4901 1.6221 C 0 0 3 0 0 0 0.3075 1.1941 1.0816 O 0 0 -0.4453 2.8216 2.6494 C 0 0 3 0 0 0 -0.9151 0.7377 1.6863 C 0 0 3 0 0 0 -1.0391 1.4754 3.0128 C 0 0 3 0 0 0 2.0936 2.4810 2.0829 C 0 0 2.2998 1.5885 3.1728 O 0 0 4.5270 2.5239 3.9905 O 0 0 4.5407 0.4511 2.3946 O 0 0 2.6458 2.0375 6.3683 O 0 0 3.7164 -0.0865 7.4615 O 0 0 2.1351 -2.4482 4.9930 O 0 0 -0.3747 -1.9592 5.5486 O 0 0 1.4112 -2.3695 7.4183 O 0 0 -0.2562 0.8402 4.0122 O 0 0 0.0011 3.5687 3.7591 O 0 0 3.2661 -2.2607 1.6355 H 0 0 -3.0439 -1.0279 1.9400 H 0 0 0.6351 -6.0034 2.0871 H 0 0 -1.0113 -5.4192 2.1503 H 0 0 0.5649 3.2035 0.7921 H 0 0 -1.2199 3.4144 2.1465 H 0 0 -1.7266 1.0237 1.0050 H 0 0 -2.0701 1.5322 3.3748 H 0 0 2.4013 3.4840 2.3952 H 0 0 2.7329 2.1641 1.2516 H 0 0 4.1326 3.0285 4.7331 H 0 0 2.1343 2.4587 5.6461 H 0 0 3.0882 -2.3759 5.2125 H 0 0 0.8032 -2.2011 8.1692 H 0 0 -0.3868 1.3309 4.8413 H 0 0 0.6713 3.0426 4.2254 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 241 > 8.67145 > -6.69165 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -0.3296 3.2670 -6.3091 N 0 0 0.6360 3.2597 -5.3599 C 0 0 -1.4279 2.4769 -6.1321 C 0 0 0.6814 2.5591 -4.2102 N 0 0 -1.4784 1.7037 -4.9626 C 0 0 -0.4168 1.7991 -4.0753 C 0 0 -2.4208 0.8208 -4.4937 N 0 0 -1.9442 0.3882 -3.3457 C 0 0 -0.7332 0.9525 -3.0448 N 0 0 -2.4392 2.4486 -7.0732 N 0 0 1.7498 1.2311 6.9353 P 0 0 0.7168 0.4338 5.9887 O 0 0 0.8879 -0.9165 5.1218 P 0 0 -0.4807 -1.0229 4.2756 O 0 0 -0.9607 -2.0059 3.0891 P 0 0 -0.6444 -0.7092 -0.1381 C 0 0 3 0 0 0 -0.8011 0.5975 -0.7260 O 0 0 0.0614 -1.5603 -1.1916 C 0 0 3 0 0 0 0.0770 0.7165 -1.8623 C 0 0 3 0 0 0 0.9378 -0.5437 -1.8887 C 0 0 3 0 0 0 0.0953 -0.5413 1.1886 C 0 0 0.1205 -1.7641 1.9102 O 0 0 -0.5740 -3.4777 3.6370 O 0 0 -2.3961 -1.8524 2.6789 O 0 0 1.9987 -0.5160 4.0180 O 0 0 1.2245 -2.1356 5.9303 O 0 0 0.8698 2.4101 7.6027 O 0 0 2.9847 1.7170 6.2321 O 0 0 2.0461 0.2313 8.1693 O 0 0 1.3045 -0.9667 -3.1869 O 0 0 0.8287 -2.6214 -0.6609 O 0 0 1.4861 3.9051 -5.5527 H 0 0 -2.4338 -0.3269 -2.6989 H 0 0 -2.3656 3.0214 -7.9026 H 0 0 -3.2513 1.8608 -6.9428 H 0 0 -1.6397 -1.1227 0.0586 H 0 0 -0.6593 -1.9870 -1.8990 H 0 0 0.6968 1.6070 -1.7089 H 0 0 1.8598 -0.3916 -1.3144 H 0 0 -0.3779 0.2428 1.7919 H 0 0 1.1281 -0.2165 1.0265 H 0 0 -1.1586 -3.9048 4.2987 H 0 0 1.8525 0.2817 3.4665 H 0 0 0.0519 2.1736 8.0894 H 0 0 1.2915 -0.1149 8.6916 H 0 0 1.8251 -0.2513 -3.5904 H 0 0 0.2292 -3.1829 -0.1401 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 242 > 8.70246 > -6.66064 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -3.7291 0.4117 0.2915 N 0 0 -2.7746 0.1089 -0.6184 C 0 0 -3.3631 0.5706 1.5958 C 0 0 -1.4548 -0.0693 -0.4246 N 0 0 -2.0035 0.4046 1.9040 C 0 0 -1.1330 0.0933 0.8683 C 0 0 -1.3262 0.4954 3.0950 N 0 0 -0.0714 0.2447 2.7925 C 0 0 0.0996 -0.0153 1.4545 N 0 0 -4.3019 0.8811 2.5620 N 0 0 4.6576 -4.7501 -3.6826 P 0 0 5.8792 -4.5931 -2.6402 O 0 0 6.1227 -3.5602 -1.4234 P 0 0 5.9384 -2.1141 -2.1157 O 0 0 5.6008 -0.6535 -1.5169 P 0 0 1.6637 -1.0098 -1.3908 C 0 0 3 0 0 0 1.3835 0.1149 -0.5291 O 0 0 1.5312 -2.2640 -0.5331 C 0 0 3 0 0 0 1.3871 -0.3076 0.8466 C 0 0 3 0 0 0 1.8340 -1.7670 0.8650 C 0 0 3 0 0 0 3.0424 -0.8051 -2.0183 C 0 0 4.0636 -0.7807 -1.0294 O 0 0 6.4304 -0.6166 -0.1293 O 0 0 5.8917 0.4855 -2.4499 O 0 0 4.7959 -3.7256 -0.5163 O 0 0 7.4148 -3.7400 -0.6825 O 0 0 4.7629 -3.4293 -4.6094 O 0 0 3.3090 -4.9553 -3.0564 O 0 0 5.1174 -5.9363 -4.6781 O 0 0 1.2473 -2.5445 1.8866 O 0 0 0.2008 -2.7691 -0.6161 O 0 0 -3.1210 -0.0059 -1.6397 H 0 0 0.7531 0.2330 3.4927 H 0 0 -5.2720 0.9904 2.2997 H 0 0 -4.0285 0.9961 3.5285 H 0 0 0.9147 -0.9965 -2.1907 H 0 0 2.1896 -3.0771 -0.8480 H 0 0 2.1187 0.3181 1.3724 H 0 0 2.9191 -1.7867 1.0211 H 0 0 3.0680 0.1525 -2.5493 H 0 0 3.2546 -1.6096 -2.7298 H 0 0 6.4623 0.2210 0.3800 H 0 0 4.7226 -4.4999 0.0812 H 0 0 5.6104 -3.2361 -5.0635 H 0 0 5.0211 -6.8670 -4.3840 H 0 0 1.5228 -3.4665 1.7474 H 0 0 -0.4182 -2.0405 -0.4496 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 243 > 8.74404 > -6.61906 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.3380 -3.2725 4.1269 N 0 0 -4.6416 -2.6101 2.9857 C 0 0 -3.0290 -3.5474 4.3960 C 0 0 -3.8100 -2.1587 2.0265 N 0 0 -2.0788 -3.1186 3.4560 C 0 0 -2.5353 -2.4517 2.3285 C 0 0 -0.7099 -3.2316 3.4279 N 0 0 -0.3404 -2.6452 2.3089 C 0 0 -1.4091 -2.1606 1.6031 N 0 0 -2.6689 -4.2196 5.5488 N 0 0 2.5707 3.5769 -2.1467 P 0 0 1.8304 2.5218 -3.1152 O 0 0 0.7569 2.7096 -4.3038 P 0 0 0.4195 1.2135 -4.7975 O 0 0 -0.5305 0.0273 -4.2619 P 0 0 0.7028 -0.9452 -0.6522 C 0 0 3 0 0 0 -0.3000 -1.9647 -0.4689 O 0 0 0.3143 0.2092 0.2665 C 0 0 3 0 0 0 -1.3812 -1.4528 0.3322 C 0 0 3 0 0 0 -1.1773 0.0491 0.4789 C 0 0 3 0 0 0 0.8556 -0.6558 -2.1445 C 0 0 -0.3113 -0.0370 -2.6630 O 0 0 -2.0193 0.6441 -4.4057 O 0 0 -0.3517 -1.2785 -4.9825 O 0 0 -0.5802 3.1937 -3.5354 O 0 0 1.2089 3.6322 -5.3989 O 0 0 3.2502 4.6340 -3.1644 O 0 0 3.5332 2.9636 -1.1716 O 0 0 1.3819 4.4293 -1.4614 O 0 0 -1.9050 0.7270 -0.5400 O 0 0 0.6867 1.4859 -0.2029 O 0 0 -5.6967 -2.4177 2.8237 H 0 0 0.6809 -2.5457 1.9678 H 0 0 -3.3838 -4.5123 6.2009 H 0 0 -1.6984 -4.4226 5.7465 H 0 0 1.6527 -1.3726 -0.3088 H 0 0 0.8169 0.0568 1.2296 H 0 0 -2.3106 -1.6988 -0.1936 H 0 0 -1.5066 0.4592 1.4391 H 0 0 1.0209 -1.5954 -2.6823 H 0 0 1.7113 0.0013 -2.3220 H 0 0 -2.2271 1.4998 -3.9750 H 0 0 -0.9038 2.6713 -2.7711 H 0 0 2.6832 5.0861 -3.8248 H 0 0 0.9014 4.0426 -0.6987 H 0 0 -2.8502 0.5618 -0.3817 H 0 0 0.1609 1.6759 -0.9982 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 244 > 8.75571 > -6.60739 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 7.0495 -1.7901 0.4435 N 0 0 6.3245 -1.5095 -0.6638 C 0 0 6.3898 -2.0214 1.6141 C 0 0 4.9878 -1.4212 -0.7939 N 0 0 4.9877 -1.9553 1.5844 C 0 0 4.3725 -1.6604 0.3747 C 0 0 4.0533 -2.1304 2.5747 N 0 0 2.8941 -1.9426 1.9840 C 0 0 3.0292 -1.6679 0.6441 N 0 0 7.0860 -2.3058 2.7738 N 0 0 -0.2570 5.0911 -0.9947 P 0 0 -0.6263 3.8621 -1.9718 O 0 0 -1.0495 2.3344 -1.6712 P 0 0 -1.1017 1.6376 -3.1255 O 0 0 -1.3242 0.1073 -3.5884 P 0 0 2.2161 -1.3242 -2.5772 C 0 0 3 0 0 0 2.3344 -0.5801 -1.3421 O 0 0 1.8786 -2.7621 -2.1939 C 0 0 3 0 0 0 1.9042 -1.3960 -0.2374 C 0 0 3 0 0 0 1.2082 -2.6088 -0.8459 C 0 0 3 0 0 0 1.1798 -0.6293 -3.4601 C 0 0 -0.1230 -0.7276 -2.9011 O 0 0 -2.6266 -0.3573 -2.7493 O 0 0 -1.4553 -0.0792 -5.0728 O 0 0 0.2706 1.7033 -0.9860 O 0 0 -2.3029 2.1829 -0.8591 O 0 0 -1.5023 5.1607 0.0344 O 0 0 0.0286 6.3872 -1.6960 O 0 0 0.9568 4.5516 -0.0752 O 0 0 1.2551 -3.7840 -0.0666 O 0 0 3.0963 -3.4920 -2.0605 O 0 0 6.8988 -1.3320 -1.5666 H 0 0 1.9280 -1.9947 2.4675 H 0 0 8.0960 -2.3446 2.7536 H 0 0 6.5968 -2.4796 3.6414 H 0 0 3.1890 -1.2642 -3.0784 H 0 0 1.2646 -3.2835 -2.9340 H 0 0 1.1951 -0.8035 0.3531 H 0 0 0.1524 -2.3619 -1.0073 H 0 0 1.1643 -1.0909 -4.4527 H 0 0 1.4315 0.4312 -3.5675 H 0 0 -2.6189 -0.2645 -1.7730 H 0 0 1.1295 1.7744 -1.4541 H 0 0 -1.7411 4.3569 0.5434 H 0 0 1.8660 4.5509 -0.4429 H 0 0 0.8064 -3.5953 0.7751 H 0 0 2.8707 -4.3643 -1.6946 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 245 > 8.8929 > -6.4702 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.5172 2.6206 -6.1982 N 0 0 1.5100 2.1268 -5.4211 C 0 0 -0.7738 2.4716 -5.7830 C 0 0 1.4159 1.4800 -4.2428 N 0 0 -0.9818 1.8073 -4.5643 C 0 0 0.1317 1.3551 -3.8718 C 0 0 -2.1326 1.4954 -3.8831 N 0 0 -1.7299 0.8632 -2.8014 C 0 0 -0.3659 0.7505 -2.7451 N 0 0 -1.8228 2.9571 -6.5410 N 0 0 2.1948 0.7493 5.4751 P 0 0 0.7171 0.4916 4.8834 O 0 0 -0.7354 0.4345 5.5852 P 0 0 -1.7214 -0.0291 4.3950 O 0 0 -1.6211 -1.1622 3.2501 P 0 0 -0.7210 -1.1313 -0.0646 C 0 0 3 0 0 0 -0.2847 0.1932 -0.4550 O 0 0 -0.4574 -2.0341 -1.2681 C 0 0 3 0 0 0 0.4294 0.1135 -1.7052 C 0 0 3 0 0 0 0.7299 -1.3642 -1.9242 C 0 0 3 0 0 0 0.0114 -1.5187 1.2195 C 0 0 -0.4118 -0.6764 2.2908 O 0 0 -1.0146 -2.4432 4.0304 O 0 0 -2.9200 -1.4307 2.5460 O 0 0 -0.6444 -0.8709 6.5350 O 0 0 -1.1426 1.6940 6.2916 O 0 0 2.3738 -0.3952 6.6032 O 0 0 3.2873 0.7665 4.4457 O 0 0 2.0724 2.1087 6.3392 O 0 0 0.8730 -1.7185 -3.2841 O 0 0 -0.2050 -3.3858 -0.9392 O 0 0 2.5160 2.2726 -5.7996 H 0 0 -2.3836 0.4687 -2.0357 H 0 0 -2.7783 2.8454 -6.2302 H 0 0 -1.6323 3.4290 -7.4143 H 0 0 -1.7961 -1.0699 0.1328 H 0 0 -1.3179 -2.0242 -1.9472 H 0 0 1.3502 0.6990 -1.6070 H 0 0 1.6568 -1.6390 -1.4059 H 0 0 -0.1761 -2.5619 1.4912 H 0 0 1.0915 -1.3769 1.1132 H 0 0 -0.1773 -2.3407 4.5308 H 0 0 -1.3847 -1.0611 7.1496 H 0 0 1.7065 -0.4630 7.3189 H 0 0 2.0895 2.9708 5.8716 H 0 0 0.9514 -2.6867 -3.3266 H 0 0 0.6575 -3.4405 -0.4945 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 246 > 8.93159 > -6.43151 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3813 3.9692 -1.7867 N 0 0 2.9864 2.7698 -1.9552 C 0 0 1.0194 4.0113 -1.7158 C 0 0 2.4237 1.5517 -2.0707 N 0 0 0.3355 2.7907 -1.8239 C 0 0 1.0861 1.6384 -1.9961 C 0 0 -1.0025 2.4899 -1.7865 N 0 0 -1.0646 1.1817 -1.9232 C 0 0 0.1724 0.6132 -2.0572 N 0 0 0.3557 5.2112 -1.5413 N 0 0 -3.0140 -0.6731 2.7192 P 0 0 -2.0499 -0.0789 3.8690 O 0 0 -0.5061 0.3937 3.8553 P 0 0 0.2573 -0.7967 3.0772 O 0 0 1.7884 -0.9281 2.5815 P 0 0 0.1321 -1.6334 -0.0540 C 0 0 3 0 0 0 1.1662 -1.1825 -0.9592 O 0 0 -1.0560 -2.0640 -0.9263 C 0 0 3 0 0 0 0.5259 -0.7890 -2.1861 C 0 0 3 0 0 0 -0.5550 -1.8471 -2.3441 C 0 0 3 0 0 0 0.7080 -2.6909 0.8777 C 0 0 1.8289 -2.2331 1.6285 O 0 0 1.9749 0.3043 1.5494 O 0 0 2.8089 -0.9486 3.6827 O 0 0 -0.5019 1.6117 2.7916 O 0 0 0.0521 0.7379 5.2045 O 0 0 -4.4803 -0.5899 3.3958 O 0 0 -2.6403 -2.0347 2.2138 O 0 0 -3.0580 0.4925 1.6011 O 0 0 -1.5661 -1.5003 -3.2641 O 0 0 -1.4147 -3.4234 -0.7335 O 0 0 4.0697 2.7953 -2.0024 H 0 0 -1.9838 0.6142 -1.9214 H 0 0 -0.6534 5.2388 -1.4860 H 0 0 0.8848 6.0694 -1.4680 H 0 0 -0.1676 -0.7503 0.5197 H 0 0 -1.9416 -1.4621 -0.6973 H 0 0 1.2473 -0.8516 -3.0091 H 0 0 -0.0918 -2.7748 -2.7055 H 0 0 1.0659 -3.5467 0.2955 H 0 0 -0.0485 -3.0551 1.5794 H 0 0 2.2031 1.1895 1.9044 H 0 0 0.3086 2.1553 2.6959 H 0 0 -5.2409 -0.9977 2.9295 H 0 0 -2.2933 0.5988 0.9961 H 0 0 -2.2475 -2.1928 -3.2269 H 0 0 -2.1308 -3.6286 -1.3584 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 247 > 9.1773 > -6.1858 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.1964 4.0371 -0.7632 N 0 0 1.3440 3.3205 -0.7171 C 0 0 -0.9265 3.4432 -1.2606 C 0 0 1.5588 2.0487 -1.1049 N 0 0 -0.8089 2.1132 -1.6925 C 0 0 0.4305 1.5018 -1.5848 C 0 0 -1.7281 1.2433 -2.2226 N 0 0 -1.0667 0.1221 -2.4191 C 0 0 0.2474 0.2221 -2.0509 N 0 0 -2.1229 4.1324 -1.3252 N 0 0 -0.6134 3.0911 3.6091 P 0 0 -0.5170 1.4799 3.6414 O 0 0 -0.1861 0.4022 2.4852 P 0 0 -0.3276 -1.0189 3.2424 O 0 0 -0.3826 -2.5194 2.6434 P 0 0 0.4586 -2.4058 -0.5699 C 0 0 3 0 0 0 1.3837 -1.3023 -0.7060 O 0 0 0.2763 -2.9941 -1.9734 C 0 0 3 0 0 0 1.2708 -0.8066 -2.0510 C 0 0 3 0 0 0 1.0890 -2.0743 -2.8738 C 0 0 3 0 0 0 0.9565 -3.3415 0.5223 C 0 0 0.9692 -2.6450 1.7655 O 0 0 -0.0772 -3.4430 3.9353 O 0 0 -1.6663 -2.8529 1.9391 O 0 0 -1.4936 0.4601 1.5368 O 0 0 1.1212 0.6193 1.7830 O 0 0 -1.6433 3.3988 2.4015 O 0 0 -0.9708 3.7411 4.9133 O 0 0 0.8109 3.5525 2.9984 O 0 0 0.5005 -1.8520 -4.1375 O 0 0 0.7411 -4.3317 -2.0876 O 0 0 2.2045 3.8417 -0.3118 H 0 0 -1.5040 -0.7834 -2.8142 H 0 0 -2.1669 5.0892 -1.0020 H 0 0 -2.9543 3.6891 -1.6918 H 0 0 -0.4874 -1.9506 -0.2558 H 0 0 -0.7835 -3.0110 -2.2473 H 0 0 2.2088 -0.3123 -2.3294 H 0 0 2.0768 -2.5181 -3.0527 H 0 0 1.9872 -3.6536 0.3276 H 0 0 0.3300 -4.2345 0.6122 H 0 0 0.7270 -3.2619 4.4668 H 0 0 -1.4924 -0.0400 0.6936 H 0 0 -2.6056 3.3004 2.5627 H 0 0 1.5948 3.5712 3.5875 H 0 0 0.3533 -2.7209 -4.5485 H 0 0 1.6901 -4.3452 -1.8773 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 248 > 9.25592 > -6.10718 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 0.2773 4.5425 -1.4760 N 0 0 1.4448 3.8604 -1.4080 C 0 0 -0.8647 3.8577 -1.7731 C 0 0 1.6640 2.5452 -1.5980 N 0 0 -0.7444 2.4761 -1.9872 C 0 0 0.5168 1.9102 -1.8862 C 0 0 -1.6777 1.5163 -2.2865 N 0 0 -1.0016 0.3886 -2.3538 C 0 0 0.3350 0.5690 -2.1257 N 0 0 -2.0817 4.5083 -1.8495 N 0 0 0.0715 2.0925 2.6804 P 0 0 -0.4991 1.1038 3.8251 O 0 0 -1.3295 -0.2756 3.7041 P 0 0 -0.3245 -1.2873 2.9532 O 0 0 -0.5377 -2.7802 2.3785 P 0 0 0.9342 -1.5862 -0.1123 C 0 0 3 0 0 0 1.7745 -0.5620 -0.6894 O 0 0 0.4759 -2.4868 -1.2669 C 0 0 3 0 0 0 1.3939 -0.4222 -2.0697 C 0 0 3 0 0 0 1.1304 -1.8613 -2.4886 C 0 0 3 0 0 0 1.6808 -2.2408 1.0415 C 0 0 0.8987 -3.1885 1.7543 O 0 0 -0.6215 -3.6881 3.7141 O 0 0 -1.6988 -2.9473 1.4422 O 0 0 -1.3673 -0.8308 5.2214 O 0 0 -2.6766 -0.1359 3.0570 O 0 0 -1.2645 2.6411 1.9560 O 0 0 1.0866 1.4718 1.7675 O 0 0 0.5950 3.3675 3.5239 O 0 0 0.3711 -1.9826 -3.6712 O 0 0 0.9076 -3.8304 -1.1176 O 0 0 2.3200 4.4542 -1.1677 H 0 0 -1.4455 -0.5752 -2.5565 H 0 0 -2.1267 5.5048 -1.6857 H 0 0 -2.9269 3.9981 -2.0677 H 0 0 0.0526 -1.0629 0.2761 H 0 0 -0.6167 -2.5040 -1.3365 H 0 0 2.2354 -0.0086 -2.6377 H 0 0 2.0939 -2.3558 -2.6708 H 0 0 2.0381 -1.4798 1.7447 H 0 0 2.5805 -2.7476 0.6747 H 0 0 -1.4651 -3.7176 4.2137 H 0 0 -0.5216 -0.9445 5.7050 H 0 0 -1.1741 3.2083 1.1612 H 0 0 1.0776 4.0806 3.0543 H 0 0 0.1893 -2.9280 -3.8074 H 0 0 0.6296 -4.3170 -1.9122 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 249 > 9.88066 > -5.48244 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 3.4313 3.7258 -1.0261 N 0 0 2.7267 3.1777 -0.0083 C 0 0 4.0148 2.8969 -1.9389 C 0 0 2.5028 1.8761 0.2560 N 0 0 3.8377 1.5168 -1.7546 C 0 0 3.0917 1.0962 -0.6651 C 0 0 4.2802 0.4377 -2.4756 N 0 0 3.8124 -0.6166 -1.8400 C 0 0 3.0806 -0.2789 -0.7359 N 0 0 4.7480 3.4078 -2.9936 N 0 0 -5.6742 2.9122 1.3218 P 0 0 -4.9084 1.5574 1.7464 O 0 0 -4.2927 0.3480 0.8735 P 0 0 -3.6730 -0.6371 1.9941 O 0 0 -2.8814 -2.0367 1.8409 P 0 0 0.3434 -2.1550 -0.3508 C 0 0 3 0 0 0 0.9867 -0.9190 0.0390 O 0 0 1.4589 -3.1395 -0.6802 C 0 0 3 0 0 0 2.4016 -1.1320 0.2205 C 0 0 3 0 0 0 2.5847 -2.6484 0.2057 C 0 0 3 0 0 0 -0.5336 -2.6124 0.8114 C 0 0 -1.5649 -1.6480 0.9904 O 0 0 -2.3225 -2.3085 3.3339 O 0 0 -3.7025 -3.1552 1.2678 O 0 0 -5.5959 -0.4538 0.3531 O 0 0 -3.3277 0.7583 -0.1998 O 0 0 -6.8874 2.4001 0.3839 O 0 0 -6.0964 3.7949 2.4587 O 0 0 -4.6694 3.6142 0.2673 O 0 0 3.8604 -3.1154 -0.1609 O 0 0 1.8103 -3.0103 -2.0530 O 0 0 2.2834 3.8831 0.6861 H 0 0 3.9860 -1.6351 -2.1546 H 0 0 4.8646 4.4079 -3.0857 H 0 0 5.1840 2.7906 -3.6654 H 0 0 -0.2814 -1.9241 -1.2212 H 0 0 1.2014 -4.1881 -0.5039 H 0 0 2.6821 -0.7487 1.2096 H 0 0 2.3887 -3.0196 1.2205 H 0 0 0.0316 -2.6723 1.7467 H 0 0 -0.9820 -3.5877 0.5956 H 0 0 -1.7971 -1.6088 3.7765 H 0 0 -6.1017 -0.0916 -0.4051 H 0 0 -7.6974 2.0445 0.8077 H 0 0 -3.8961 4.1113 0.6089 H 0 0 4.5090 -2.6857 0.4225 H 0 0 1.0379 -3.2791 -2.5789 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 250 > 10.16673 > -5.19637 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -4.6601 3.5069 4.1899 N 0 0 -3.7829 3.6020 3.1635 C 0 0 -4.6279 2.3932 4.9770 C 0 0 -2.8370 2.7238 2.7805 N 0 0 -3.6738 1.4130 4.6607 C 0 0 -2.8366 1.6439 3.5773 C 0 0 -3.3883 0.2028 5.2451 N 0 0 -2.3986 -0.2929 4.5348 C 0 0 -2.0286 0.5407 3.5101 N 0 0 -5.5026 2.2492 6.0378 N 0 0 1.4890 5.3446 -1.3520 P 0 0 0.6639 5.0979 -2.7137 O 0 0 -0.5775 4.1338 -3.0740 P 0 0 -0.2067 2.7068 -2.4177 O 0 0 -0.9995 1.3004 -2.4305 P 0 0 -0.2934 1.5993 0.7624 C 0 0 3 0 0 0 -1.3277 0.7331 1.2663 O 0 0 0.4679 2.0713 1.9964 C 0 0 3 0 0 0 -0.9552 0.2544 2.5722 C 0 0 3 0 0 0 0.3761 0.8971 2.9507 C 0 0 3 0 0 0 0.5271 0.8436 -0.2812 C 0 0 -0.2753 0.3459 -1.3478 O 0 0 -2.4297 1.6478 -1.7594 O 0 0 -1.1247 0.6803 -3.7934 O 0 0 -1.7736 4.6828 -2.1345 O 0 0 -0.9148 4.0811 -4.5358 O 0 0 2.3917 6.6512 -1.6506 O 0 0 2.2801 4.1569 -0.8858 O 0 0 0.3990 5.8718 -0.2827 O 0 0 1.4154 -0.0471 2.7106 O 0 0 1.7860 2.5078 1.7509 O 0 0 -3.8527 4.5079 2.5712 H 0 0 -1.9116 -1.2420 4.7138 H 0 0 -6.1759 2.9772 6.2342 H 0 0 -5.4772 1.4222 6.6190 H 0 0 -0.7761 2.4565 0.2845 H 0 0 -0.0793 2.9140 2.4349 H 0 0 -0.8769 -0.8373 2.5019 H 0 0 0.4430 1.1944 4.0021 H 0 0 1.0031 -0.0349 0.1636 H 0 0 1.3196 1.4705 -0.7002 H 0 0 -2.4722 2.0651 -0.8743 H 0 0 -1.6263 4.7410 -1.1665 H 0 0 1.9509 7.4740 -1.9517 H 0 0 -0.1398 6.6607 -0.5049 H 0 0 2.2511 0.3656 2.9877 H 0 0 2.3034 1.7533 1.4238 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 251 > 10.26563 > -5.09747 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 2.3774 3.7274 -0.9781 N 0 0 2.5909 2.8740 0.0502 C 0 0 2.0265 3.2136 -2.1921 C 0 0 2.5004 1.5306 0.0617 N 0 0 1.9079 1.8182 -2.2863 C 0 0 2.1465 1.0660 -1.1474 C 0 0 1.5888 1.0009 -3.3401 N 0 0 1.6312 -0.2220 -2.8529 C 0 0 1.9347 -0.2430 -1.5196 N 0 0 1.7997 4.0443 -3.2734 N 0 0 -1.4932 2.3690 1.4044 P 0 0 -2.9161 1.6769 1.0940 O 0 0 -3.7290 0.5075 1.8536 P 0 0 -2.7940 -0.7951 1.6993 O 0 0 -2.8754 -2.2779 2.3260 P 0 0 -0.0026 -1.7864 0.3979 C 0 0 3 0 0 0 1.2660 -1.1093 0.5359 O 0 0 0.1168 -2.7442 -0.7893 C 0 0 3 0 0 0 2.0749 -1.3800 -0.6270 C 0 0 3 0 0 0 1.6121 -2.7755 -1.0335 C 0 0 3 0 0 0 -0.3095 -2.4777 1.7205 C 0 0 -1.6072 -3.0551 1.6840 O 0 0 -2.4616 -2.0650 3.8752 O 0 0 -4.1879 -2.9775 2.1248 O 0 0 -3.6002 0.8958 3.4172 O 0 0 -5.1390 0.3198 1.3745 O 0 0 -1.1794 3.2723 0.1027 O 0 0 -0.3972 1.4060 1.7582 O 0 0 -1.8042 3.4578 2.5566 O 0 0 1.9840 -3.2037 -2.3203 O 0 0 -0.5752 -2.1855 -1.9003 O 0 0 2.8691 3.3348 0.9913 H 0 0 1.4407 -1.1104 -3.4366 H 0 0 1.8942 5.0445 -3.1632 H 0 0 1.5328 3.6615 -4.1705 H 0 0 -0.7601 -1.0230 0.1914 H 0 0 -0.3087 -3.7352 -0.6073 H 0 0 3.1312 -1.3967 -0.3321 H 0 0 2.0406 -3.4889 -0.3161 H 0 0 -0.2245 -1.7710 2.5535 H 0 0 0.4161 -3.2738 1.9201 H 0 0 -3.1330 -1.7153 4.4990 H 0 0 -2.7076 1.0288 3.8011 H 0 0 -1.8390 3.9390 -0.1838 H 0 0 -2.4957 4.1343 2.3960 H 0 0 2.9495 -3.1141 -2.3917 H 0 0 -0.3940 -2.7534 -2.6686 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 252 > 10.66443 > -4.69867 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -1.3318 4.1897 -1.9082 N 0 0 -0.2688 3.7626 -1.1864 C 0 0 -1.9082 3.3293 -2.7969 C 0 0 0.3373 2.5605 -1.2119 N 0 0 -1.3483 2.0468 -2.9004 C 0 0 -0.2591 1.7468 -2.0979 C 0 0 -1.6856 0.9647 -3.6734 N 0 0 -0.8282 0.0226 -3.3396 C 0 0 0.0619 0.4421 -2.3904 N 0 0 -3.0008 3.7151 -3.5503 N 0 0 1.4742 1.5238 3.5625 P 0 0 -0.0498 1.4331 4.0778 O 0 0 -1.3021 0.5125 3.6501 P 0 0 -0.8669 -0.9979 4.0220 O 0 0 -0.5752 -2.2631 3.0599 P 0 0 0.2483 -1.9182 -0.2577 C 0 0 3 0 0 0 0.6732 -0.5407 -0.3868 O 0 0 0.5164 -2.5952 -1.6016 C 0 0 3 0 0 0 1.1193 -0.3014 -1.7318 C 0 0 3 0 0 0 1.5352 -1.6753 -2.2399 C 0 0 3 0 0 0 0.9724 -2.5145 0.9445 C 0 0 0.6234 -1.7628 2.1018 O 0 0 0.1404 -3.3258 4.0457 O 0 0 -1.7920 -2.7898 2.3552 O 0 0 -2.4135 0.8639 4.7709 O 0 0 -1.7694 0.7047 2.2362 O 0 0 1.3509 1.5135 1.9506 O 0 0 2.2500 2.6883 4.1066 O 0 0 2.1237 0.0843 3.8999 O 0 0 1.5893 -1.7946 -3.6439 O 0 0 1.0144 -3.9138 -1.4716 O 0 0 0.1487 4.4866 -0.4950 H 0 0 -0.8268 -0.9729 -3.7590 H 0 0 -3.4290 3.0734 -4.2039 H 0 0 -3.3822 4.6444 -3.4377 H 0 0 -0.8294 -1.8911 -0.0615 H 0 0 -0.4031 -2.6508 -2.1935 H 0 0 1.9898 0.3649 -1.7060 H 0 0 2.5307 -1.9283 -1.8517 H 0 0 2.0574 -2.4316 0.8265 H 0 0 0.7152 -3.5676 1.0965 H 0 0 0.9282 -3.0406 4.5557 H 0 0 -2.1790 0.7632 5.7179 H 0 0 0.8786 0.7725 1.5144 H 0 0 2.4365 -0.0930 4.8124 H 0 0 2.2033 -1.1157 -3.9717 H 0 0 1.2323 -4.2317 -2.3645 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 253 > 10.81264 > -4.55046 > BEST > 254 > MMFF $$$$ APBD37 SciTegic09011323123D 47 49 0 0 1 0 999 V2000 -2.2486 -3.3594 -1.1210 N 0 0 -2.1485 -2.0276 -1.3440 C 0 0 -1.7313 -3.8687 0.0334 C 0 0 -1.5883 -1.0833 -0.5642 N 0 0 -1.1211 -2.9647 0.9158 C 0 0 -1.0847 -1.6246 0.5565 C 0 0 -0.5294 -3.1548 2.1399 N 0 0 -0.1526 -1.9553 2.5255 C 0 0 -0.4407 -0.9933 1.5903 N 0 0 -1.8178 -5.2183 0.3157 N 0 0 -2.1321 5.7940 2.3508 P 0 0 -0.5559 5.9124 2.6556 O 0 0 0.7463 6.2033 1.7527 P 0 0 0.4737 5.4509 0.3517 O 0 0 1.4579 5.1329 -0.8884 P 0 0 0.5558 2.3266 0.6373 C 0 0 3 0 0 0 -0.1640 1.0838 0.4795 O 0 0 1.1509 2.3051 2.0501 C 0 0 3 0 0 0 -0.2132 0.4280 1.7604 C 0 0 3 0 0 0 1.0912 0.8377 2.4323 C 0 0 3 0 0 0 1.5241 2.4893 -0.5268 C 0 0 2.1950 3.7408 -0.5206 O 0 0 0.4422 4.7814 -2.0965 O 0 0 2.4011 6.2596 -1.2031 O 0 0 0.6087 7.7691 1.3710 O 0 0 2.0467 5.8518 2.4147 O 0 0 -2.4311 6.9580 1.2697 O 0 0 -3.0126 5.8487 3.5654 O 0 0 -2.2965 4.4390 1.4864 O 0 0 2.1825 0.1358 1.8422 O 0 0 2.4442 2.8531 2.1753 O 0 0 -2.5789 -1.6760 -2.2753 H 0 0 0.3296 -1.7271 3.4660 H 0 0 -2.2723 -5.8385 -0.3401 H 0 0 -1.4387 -5.5900 1.1758 H 0 0 -0.1942 3.1187 0.5856 H 0 0 0.4869 2.8727 2.7138 H 0 0 -1.0813 0.8219 2.3043 H 0 0 1.1065 0.6645 3.5123 H 0 0 1.0083 2.3499 -1.4828 H 0 0 2.2858 1.7022 -0.4963 H 0 0 -0.2672 4.1199 -1.9544 H 0 0 -0.2115 8.0859 0.9374 H 0 0 -1.9557 6.9407 0.4117 H 0 0 -2.3212 3.5783 1.9562 H 0 0 2.9884 0.4038 2.3158 H 0 0 3.0455 2.3559 1.5962 H 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 7 2 0 9 6 1 0 9 8 1 0 3 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 16 21 1 0 21 22 1 0 15 22 1 0 15 23 1 0 15 24 2 0 13 25 1 0 13 26 2 0 11 27 1 0 11 28 2 0 11 29 1 0 9 19 1 0 20 30 1 0 18 31 1 0 2 32 1 0 8 33 1 0 10 34 1 0 10 35 1 0 16 36 1 0 18 37 1 0 19 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 23 42 1 0 25 43 1 0 27 44 1 0 29 45 1 0 30 46 1 0 31 47 1 0 M END > APBD37 > 43 > 254 > 13.58183 > -1.78127 > BEST > 254 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.1626 0.1464 -1.0227 C 0 0 2 0 0 0 4.3754 1.4128 -1.8633 C 0 0 4.7924 -1.0705 -1.7645 C 0 0 5.7569 1.6390 -2.4327 C 0 0 6.2129 -0.8314 -2.2743 C 0 0 6.2791 0.4062 -3.1636 C 0 0 2 0 0 0 2.6209 -0.1407 -0.8211 C 0 0 2 0 0 0 1.8413 1.1535 -0.4592 C 0 0 1 0 0 0 3.3953 2.3000 -2.1071 C 0 0 2.0008 2.1948 -1.5782 C 0 0 2.3155 -1.3057 0.1544 C 0 0 0.8149 -1.5227 0.4167 C 0 0 0.3622 0.8166 -0.2364 C 0 0 1 0 0 0 0.1174 -0.2303 0.8773 C 0 0 1 0 0 0 -0.5846 1.9547 0.1133 C 0 0 -1.8147 1.2457 0.6951 C 0 0 -1.4436 -0.2566 0.8616 C 0 0 2 0 0 0 -2.2024 -0.9184 2.0436 C 0 0 1 0 0 0 -3.7435 -0.7622 1.9383 C 0 0 -4.3794 -1.3875 0.6911 C 0 0 -5.9139 -1.3953 0.7335 C 0 0 -6.5929 -0.0166 0.8372 C 0 0 -8.1121 -0.1946 0.9145 C 0 0 -6.2401 0.8969 -0.3368 C 0 0 0.6517 0.2018 2.2639 C 0 0 4.8810 0.3469 0.3335 C 0 0 7.6298 0.6445 -3.5464 O 0 0 2.2552 1.5868 0.4584 H 0 0 -0.0082 0.3947 -1.1863 H 0 0 -1.7496 -0.7722 -0.0603 H 0 0 2.2263 -0.4667 -1.7974 H 0 0 -1.8408 -2.3954 2.2293 C 0 0 5.6962 0.2430 -4.0784 H 0 0 4.1669 -1.3383 -2.6271 H 0 0 4.8076 -1.9502 -1.1101 H 0 0 5.7752 2.4924 -3.1231 H 0 0 6.4470 1.9161 -1.6256 H 0 0 6.5553 -1.7080 -2.8381 H 0 0 6.9142 -0.7336 -1.4365 H 0 0 3.6007 3.1689 -2.7278 H 0 0 1.6947 3.1773 -1.1990 H 0 0 1.3388 1.9605 -2.4211 H 0 0 2.8107 -1.1432 1.1161 H 0 0 2.7254 -2.2397 -0.2464 H 0 0 0.3469 -1.8965 -0.5031 H 0 0 0.7108 -2.3177 1.1602 H 0 0 -0.8492 2.5548 -0.7633 H 0 0 -0.1449 2.6302 0.8556 H 0 0 -2.0826 1.7108 1.6507 H 0 0 -2.6742 1.3532 0.0248 H 0 0 -1.9178 -0.4022 2.9701 H 0 0 -3.9960 0.3030 1.9811 H 0 0 -4.1987 -1.2098 2.8318 H 0 0 -4.0500 -2.4278 0.5913 H 0 0 -4.0399 -0.8692 -0.2113 H 0 0 -6.2326 -2.0135 1.5831 H 0 0 -6.2751 -1.9074 -0.1681 H 0 0 -6.2750 0.4742 1.7644 H 0 0 -8.3878 -0.8163 1.7730 H 0 0 -8.5038 -0.6719 0.0098 H 0 0 -8.6119 0.7730 1.0305 H 0 0 -6.4894 0.4274 -1.2943 H 0 0 -5.1743 1.1423 -0.3442 H 0 0 -6.7892 1.8425 -0.2716 H 0 0 0.1373 1.0865 2.6521 H 0 0 1.7187 0.4391 2.2512 H 0 0 0.5179 -0.5978 3.0000 H 0 0 4.4018 1.1252 0.9363 H 0 0 5.9279 0.6438 0.2103 H 0 0 4.8953 -0.5749 0.9240 H 0 0 7.9462 -0.1480 -4.0128 H 0 0 -0.8428 -2.5040 2.6612 H 0 0 -1.8662 -2.9417 1.2813 H 0 0 -2.5317 -2.8871 2.9229 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 1 > 0 > 79.06965 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 1.8627 -0.1922 0.5694 C 0 0 2 0 0 0 2.4291 1.0529 -0.1267 C 0 0 2.7541 -1.4213 0.2199 C 0 0 3.9201 1.2797 -0.0291 C 0 0 4.2537 -1.1802 0.3879 C 0 0 4.7109 0.0336 -0.4148 C 0 0 2 0 0 0 0.3910 -0.4915 0.0747 C 0 0 2 0 0 0 -0.4653 0.8034 0.0122 C 0 0 1 0 0 0 1.6612 1.9211 -0.8078 C 0 0 0.1769 1.8139 -0.9511 C 0 0 -0.3185 -1.6311 0.8495 C 0 0 -1.7804 -1.8579 0.4260 C 0 0 -1.8901 0.4550 -0.4349 C 0 0 1 0 0 0 -2.6067 -0.5607 0.4876 C 0 0 1 0 0 0 -2.8909 1.5911 -0.5818 C 0 0 -4.2538 0.8860 -0.5799 C 0 0 -3.9983 -0.6061 -0.2186 C 0 0 2 0 0 0 -5.2053 -1.2417 0.5234 C 0 0 1 0 0 0 -6.5427 -1.0970 -0.2520 C 0 0 -6.5845 -1.7958 -1.6160 C 0 0 -7.9043 -1.5797 -2.3692 C 0 0 -9.1744 -2.1007 -1.6703 C 0 0 -9.1029 -3.5974 -1.3659 C 0 0 -10.3993 -1.8082 -2.5420 C 0 0 -2.7429 -0.0814 1.9526 C 0 0 1.9049 0.0533 2.0969 C 0 0 6.0913 0.2770 -0.1633 O 0 0 -0.5013 1.2677 1.0043 H 0 0 -1.8000 -0.0006 -1.4358 H 0 0 -3.8618 -1.1520 -1.1630 H 0 0 0.4702 -0.8504 -0.9646 H 0 0 -4.9727 -2.7122 0.8843 C 0 0 4.5959 -0.1608 -1.4882 H 0 0 2.5768 -1.7185 -0.8228 H 0 0 2.4751 -2.2833 0.8376 H 0 0 4.2449 2.1141 -0.6644 H 0 0 4.1799 1.5869 0.9919 H 0 0 4.8092 -2.0678 0.0607 H 0 0 4.5095 -1.0521 1.4469 H 0 0 2.1226 2.7748 -1.2984 H 0 0 -0.2643 2.8030 -0.7784 H 0 0 -0.0417 1.5473 -1.9927 H 0 0 -0.3010 -1.4347 1.9253 H 0 0 0.2243 -2.5715 0.7015 H 0 0 -1.7927 -2.2648 -0.5934 H 0 0 -2.2054 -2.6313 1.0714 H 0 0 -2.7380 2.1578 -1.5059 H 0 0 -2.8239 2.2971 0.2536 H 0 0 -4.9131 1.3761 0.1456 H 0 0 -4.7318 0.9632 -1.5629 H 0 0 -5.3538 -0.7005 1.4672 H 0 0 -6.7773 -0.0345 -0.3858 H 0 0 -7.3412 -1.4971 0.3847 H 0 0 -6.3954 -2.8682 -1.5036 H 0 0 -5.7820 -1.4067 -2.2525 H 0 0 -7.8135 -2.0596 -3.3525 H 0 0 -8.0208 -0.5055 -2.5640 H 0 0 -9.3127 -1.5629 -0.7251 H 0 0 -8.3147 -3.8188 -0.6399 H 0 0 -8.9055 -4.1780 -2.2733 H 0 0 -10.0463 -3.9519 -0.9369 H 0 0 -10.3367 -2.3281 -3.5041 H 0 0 -10.4880 -0.7349 -2.7409 H 0 0 -11.3187 -2.1310 -2.0420 H 0 0 -3.3722 0.8096 2.0431 H 0 0 -1.7806 0.1660 2.4083 H 0 0 -3.1939 -0.8599 2.5769 H 0 0 1.2075 0.8404 2.4016 H 0 0 2.8976 0.3610 2.4422 H 0 0 1.6563 -0.8526 2.6592 H 0 0 6.5809 -0.5239 -0.4172 H 0 0 -4.2618 -2.8070 1.7086 H 0 0 -4.5907 -3.2825 0.0317 H 0 0 -5.9007 -3.1873 1.2215 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 2 > 0.183720000000008 > 79.25337 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3875 0.2308 -0.9387 C 0 0 2 0 0 0 4.7179 1.3527 -1.9328 C 0 0 5.1622 -1.0579 -1.3471 C 0 0 6.1726 1.5511 -2.2910 C 0 0 6.6444 -0.8351 -1.6443 C 0 0 6.8387 0.2430 -2.7057 C 0 0 2 0 0 0 2.8406 -0.0958 -0.9554 C 0 0 2 0 0 0 1.9823 1.1987 -0.9551 C 0 0 1 0 0 0 3.7775 2.1388 -2.4847 C 0 0 2.3145 2.0519 -2.1894 C 0 0 2.3923 -1.0978 0.1380 C 0 0 0.8738 -1.3457 0.1717 C 0 0 0.4943 0.8278 -0.9345 C 0 0 1 0 0 0 0.0754 -0.0333 0.2831 C 0 0 1 0 0 0 -0.5199 1.9597 -0.9514 C 0 0 -1.8211 1.2912 -0.4923 C 0 0 -1.4582 -0.1409 0.0066 C 0 0 2 0 0 0 -2.4176 -0.6227 1.1367 C 0 0 1 0 0 0 -3.8830 -0.6419 0.6219 C 0 0 -4.9289 -0.9146 1.7118 C 0 0 -6.3511 -0.7343 1.1669 C 0 0 -7.4484 -1.1201 2.1762 C 0 0 -8.8207 -1.0543 1.5011 C 0 0 -7.4407 -0.2265 3.4172 C 0 0 0.3445 0.6496 1.6454 C 0 0 4.8531 0.6847 0.4658 C 0 0 8.2302 0.4817 -2.8915 O 0 0 2.2184 1.7951 -0.0665 H 0 0 0.3066 0.2377 -1.8478 H 0 0 -1.5958 -0.8234 -0.8462 H 0 0 2.6302 -0.5964 -1.9147 H 0 0 -2.0281 -2.0020 1.6777 C 0 0 6.4266 -0.0950 -3.6645 H 0 0 4.7021 -1.4938 -2.2444 H 0 0 5.0817 -1.8171 -0.5600 H 0 0 6.2938 2.2811 -3.1020 H 0 0 6.7058 1.9887 -1.4374 H 0 0 7.0975 -1.7738 -1.9866 H 0 0 7.1873 -0.5678 -0.7293 H 0 0 4.0703 2.9044 -3.1993 H 0 0 1.9269 3.0666 -2.0377 H 0 0 1.8153 1.6523 -3.0810 H 0 0 2.7046 -0.7534 1.1281 H 0 0 2.8871 -2.0626 -0.0204 H 0 0 0.5848 -1.8860 -0.7390 H 0 0 0.6608 -2.0172 1.0072 H 0 0 -0.6298 2.4014 -1.9471 H 0 0 -0.2376 2.7641 -0.2629 H 0 0 -2.2828 1.8961 0.2965 H 0 0 -2.5334 1.2327 -1.3232 H 0 0 -2.3685 0.0914 1.9686 H 0 0 -3.9822 -1.3920 -0.1732 H 0 0 -4.1264 0.3259 0.1698 H 0 0 -4.7586 -0.2297 2.5493 H 0 0 -4.8262 -1.9364 2.0909 H 0 0 -6.4632 -1.3550 0.2684 H 0 0 -6.4904 0.3068 0.8487 H 0 0 -7.2825 -2.1561 2.4980 H 0 0 -8.8604 -1.7216 0.6336 H 0 0 -9.0474 -0.0387 1.1590 H 0 0 -9.6108 -1.3630 2.1939 H 0 0 -7.5362 0.8304 3.1461 H 0 0 -6.5179 -0.3499 3.9918 H 0 0 -8.2724 -0.4804 4.0835 H 0 0 -0.2494 1.5592 1.7798 H 0 0 1.3915 0.9353 1.7757 H 0 0 0.0978 -0.0197 2.4756 H 0 0 4.2605 1.5266 0.8382 H 0 0 5.8994 1.0080 0.4733 H 0 0 4.7818 -0.1267 1.1973 H 0 0 8.6385 -0.3596 -3.1581 H 0 0 -1.0736 -1.9670 2.2058 H 0 0 -1.9554 -2.7385 0.8709 H 0 0 -2.7496 -2.3738 2.4099 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 3 > 0.25612000000001 > 79.32577 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3762 0.0980 -1.0461 C 0 0 2 0 0 0 4.7868 1.3714 -1.7984 C 0 0 5.0200 -1.1366 -1.7452 C 0 0 6.2459 1.5171 -2.1642 C 0 0 6.5105 -0.9836 -2.0456 C 0 0 6.7830 0.2725 -2.8656 C 0 0 2 0 0 0 2.8056 -0.0843 -1.0665 C 0 0 2 0 0 0 2.0720 1.2506 -0.7632 C 0 0 1 0 0 0 3.9105 2.3324 -2.1386 C 0 0 2.4523 2.3097 -1.8098 C 0 0 2.2913 -1.2516 -0.1870 C 0 0 0.7574 -1.3665 -0.1361 C 0 0 0.5568 1.0143 -0.7526 C 0 0 1 0 0 0 0.0912 -0.0418 0.2806 C 0 0 1 0 0 0 -0.3453 2.2090 -0.4905 C 0 0 -1.6909 1.5764 -0.1174 C 0 0 -1.4530 0.0458 0.0615 C 0 0 2 0 0 0 -2.4212 -0.5731 1.1151 C 0 0 1 0 0 0 -3.8966 -0.3495 0.6828 C 0 0 -4.9312 -0.7604 1.7399 C 0 0 -6.3449 -0.3359 1.3236 C 0 0 -7.4124 -0.6227 2.3961 C 0 0 -8.7540 -0.0245 1.9654 C 0 0 -7.5796 -2.1180 2.6702 C 0 0 0.4624 0.3151 1.7399 C 0 0 4.9126 0.2042 0.4018 C 0 0 8.1901 0.3961 -3.0461 O 0 0 2.3852 1.6268 0.2174 H 0 0 0.2903 0.6462 -1.7581 H 0 0 -1.6799 -0.4306 -0.9047 H 0 0 2.5283 -0.3525 -2.0991 H 0 0 -2.1534 -2.0643 1.3413 C 0 0 6.3262 0.1698 -3.8576 H 0 0 4.5041 -1.3308 -2.6955 H 0 0 4.8852 -2.0357 -1.1321 H 0 0 6.8346 1.7203 -1.2607 H 0 0 6.4144 2.3878 -2.8112 H 0 0 6.8704 -1.8636 -2.5931 H 0 0 7.0923 -0.9633 -1.1158 H 0 0 4.2568 3.2032 -2.6902 H 0 0 2.1616 3.3000 -1.4388 H 0 0 1.8995 2.1463 -2.7433 H 0 0 2.6606 -1.1542 0.8380 H 0 0 2.6874 -2.2007 -0.5657 H 0 0 0.5032 -2.1774 0.5510 H 0 0 0.3942 -1.6756 -1.1248 H 0 0 0.0312 2.8248 0.3340 H 0 0 -0.4398 2.8560 -1.3686 H 0 0 -2.4284 1.7540 -0.9085 H 0 0 -2.0706 2.0430 0.7988 H 0 0 -2.2764 -0.0566 2.0726 H 0 0 -4.0557 0.7116 0.4621 H 0 0 -4.0933 -0.8955 -0.2488 H 0 0 -4.9084 -1.8451 1.8760 H 0 0 -4.6782 -0.2979 2.7010 H 0 0 -6.3406 0.7411 1.1116 H 0 0 -6.6146 -0.8394 0.3864 H 0 0 -7.1120 -0.1335 3.3314 H 0 0 -9.5171 -0.1853 2.7343 H 0 0 -9.1105 -0.4772 1.0338 H 0 0 -8.6658 1.0554 1.8060 H 0 0 -8.3929 -2.2933 3.3829 H 0 0 -7.8122 -2.6666 1.7513 H 0 0 -6.6723 -2.5481 3.1048 H 0 0 -0.0376 1.2254 2.0859 H 0 0 1.5352 0.4739 1.8770 H 0 0 0.1759 -0.4885 2.4256 H 0 0 5.9834 0.4319 0.4339 H 0 0 4.7864 -0.7351 0.9498 H 0 0 4.4059 0.9937 0.9663 H 0 0 8.3484 1.1984 -3.5722 H 0 0 -2.8810 -2.5127 2.0229 H 0 0 -1.1818 -2.2272 1.8108 H 0 0 -2.1850 -2.6207 0.3990 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 4 > 0.307680000000005 > 79.37733 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.4103 0.2429 -0.9672 C 0 0 2 0 0 0 4.7530 1.3706 -1.9503 C 0 0 5.1622 -1.0530 -1.3949 C 0 0 6.2086 1.5505 -2.3142 C 0 0 6.6464 -0.8500 -1.6963 C 0 0 6.8529 0.2370 -2.7462 C 0 0 2 0 0 0 2.8582 -0.0586 -0.9786 C 0 0 2 0 0 0 2.0215 1.2498 -0.9579 C 0 0 1 0 0 0 3.8221 2.1778 -2.4881 C 0 0 2.3596 2.1110 -2.1851 C 0 0 2.4003 -1.0664 0.1053 C 0 0 0.8781 -1.2885 0.1469 C 0 0 0.5276 0.9040 -0.9302 C 0 0 1 0 0 0 0.1035 0.0360 0.2806 C 0 0 1 0 0 0 -0.4668 2.0534 -0.9261 C 0 0 -1.7756 1.4027 -0.4633 C 0 0 -1.4340 -0.0412 0.0161 C 0 0 2 0 0 0 -2.3918 -0.5191 1.1495 C 0 0 1 0 0 0 -3.8627 -0.5010 0.6500 C 0 0 -4.9024 -0.7736 1.7460 C 0 0 -6.3273 -0.5587 1.2212 C 0 0 -7.4101 -0.7068 2.3064 C 0 0 -7.4708 -2.1216 2.8840 C 0 0 -8.7765 -0.3263 1.7304 C 0 0 0.3956 0.6977 1.6487 C 0 0 4.8909 0.6731 0.4397 C 0 0 8.2471 0.4568 -2.9348 O 0 0 2.2738 1.8324 -0.0646 H 0 0 0.3230 0.3280 -1.8489 H 0 0 -1.5910 -0.7114 -0.8431 H 0 0 2.6342 -0.5443 -1.9426 H 0 0 -2.0235 -1.9129 1.6678 C 0 0 6.4320 -0.0839 -3.7070 H 0 0 4.6910 -1.4704 -2.2954 H 0 0 5.0731 -1.8205 -0.6169 H 0 0 6.3366 2.2870 -3.1182 H 0 0 6.7527 1.9711 -1.4591 H 0 0 7.0832 -1.7917 -2.0513 H 0 0 7.1975 -0.6019 -0.7808 H 0 0 4.1231 2.9469 -3.1955 H 0 0 1.9891 3.1300 -2.0202 H 0 0 1.8488 1.7289 -3.0778 H 0 0 2.7254 -0.7401 1.0974 H 0 0 2.8773 -2.0376 -0.0688 H 0 0 0.5731 -1.8121 -0.7684 H 0 0 0.6596 -1.9668 0.9754 H 0 0 -0.5772 2.5080 -1.9159 H 0 0 -0.1649 2.8450 -0.2311 H 0 0 -2.2195 2.0066 0.3364 H 0 0 -2.4960 1.3664 -1.2884 H 0 0 -2.3202 0.1824 1.9904 H 0 0 -3.9854 -1.2344 -0.1574 H 0 0 -4.0901 0.4796 0.2180 H 0 0 -4.7214 -0.1075 2.5977 H 0 0 -4.8031 -1.8028 2.1012 H 0 0 -6.5229 -1.2627 0.4022 H 0 0 -6.3961 0.4492 0.7918 H 0 0 -7.1856 -0.0111 3.1248 H 0 0 -6.5510 -2.3734 3.4203 H 0 0 -7.6218 -2.8663 2.0952 H 0 0 -8.2961 -2.2143 3.5983 H 0 0 -9.0597 -0.9908 0.9069 H 0 0 -8.7667 0.7006 1.3501 H 0 0 -9.5542 -0.3883 2.4990 H 0 0 -0.1820 1.6152 1.7992 H 0 0 1.4483 0.9644 1.7735 H 0 0 0.1448 0.0222 2.4727 H 0 0 4.3127 1.5188 0.8260 H 0 0 5.9418 0.9816 0.4446 H 0 0 4.8124 -0.1459 1.1619 H 0 0 8.6414 -0.3871 -3.2140 H 0 0 -1.0622 -1.9036 2.1844 H 0 0 -1.9753 -2.6401 0.8508 H 0 0 -2.7426 -2.2801 2.4045 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 5 > 0.31523 > 79.38488 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.2926 0.1419 -1.0057 C 0 0 2 0 0 0 4.5599 1.0824 -2.1888 C 0 0 5.0093 -1.2175 -1.2618 C 0 0 5.9837 1.1785 -2.6860 C 0 0 6.4662 -1.0886 -1.7045 C 0 0 6.5922 -0.1977 -2.9362 C 0 0 2 0 0 0 2.7441 -0.1367 -0.8496 C 0 0 2 0 0 0 1.9119 1.1674 -0.9877 C 0 0 1 0 0 0 3.5911 1.7995 -2.7840 C 0 0 2.1559 1.8045 -2.3649 C 0 0 2.3699 -0.9419 0.4201 C 0 0 0.8554 -1.1324 0.6142 C 0 0 0.4244 0.8513 -0.7891 C 0 0 1 0 0 0 0.0949 0.2063 0.5802 C 0 0 1 0 0 0 -0.5665 1.9980 -0.9039 C 0 0 -1.8361 1.4519 -0.2400 C 0 0 -1.4585 0.1064 0.4512 C 0 0 2 0 0 0 -2.3247 -0.1581 1.7198 C 0 0 1 0 0 0 -3.8305 -0.2083 1.3395 C 0 0 -4.7764 -0.2790 2.5454 C 0 0 -6.2476 -0.0445 2.1762 C 0 0 -6.8487 -1.0333 1.1591 C 0 0 -8.3043 -0.6551 0.8705 C 0 0 -6.7780 -2.4826 1.6413 C 0 0 0.4932 1.0858 1.7897 C 0 0 4.8790 0.7979 0.2676 C 0 0 7.9681 -0.0321 -3.2640 O 0 0 2.2321 1.8891 -0.2277 H 0 0 0.1494 0.1312 -1.5786 H 0 0 -1.6823 -0.6982 -0.2662 H 0 0 2.4470 -0.7748 -1.6980 H 0 0 -1.9184 -1.4476 2.4402 C 0 0 6.0988 -0.6707 -3.7942 H 0 0 4.4705 -1.7757 -2.0397 H 0 0 4.9800 -1.8403 -0.3597 H 0 0 6.0507 1.7670 -3.6104 H 0 0 6.5917 1.7300 -1.9576 H 0 0 6.8739 -2.0826 -1.9266 H 0 0 7.0859 -0.6968 -0.8886 H 0 0 3.8375 2.4338 -3.6322 H 0 0 1.7997 2.8417 -2.3474 H 0 0 1.5780 1.2843 -3.1389 H 0 0 2.7713 -0.4587 1.3156 H 0 0 2.8309 -1.9352 0.3761 H 0 0 0.4803 -1.7985 -0.1735 H 0 0 0.7003 -1.6583 1.5596 H 0 0 -0.7523 2.2811 -1.9450 H 0 0 -0.2117 2.8911 -0.3775 H 0 0 -2.2182 2.1885 0.4760 H 0 0 -2.6173 1.2849 -0.9903 H 0 0 -2.1879 0.6762 2.4196 H 0 0 -4.0041 -1.0681 0.6812 H 0 0 -4.0953 0.6866 0.7660 H 0 0 -4.4856 0.4875 3.2744 H 0 0 -4.6834 -1.2432 3.0541 H 0 0 -6.3479 0.9754 1.7826 H 0 0 -6.8384 -0.0737 3.1011 H 0 0 -6.2978 -0.9572 0.2142 H 0 0 -8.3719 0.3690 0.4883 H 0 0 -8.9196 -0.7217 1.7743 H 0 0 -8.7372 -1.3209 0.1163 H 0 0 -7.2672 -2.6016 2.6139 H 0 0 -5.7419 -2.8212 1.7362 H 0 0 -7.2732 -3.1528 0.9302 H 0 0 -0.0695 2.0240 1.8254 H 0 0 1.5528 1.3542 1.7869 H 0 0 0.3062 0.5636 2.7333 H 0 0 4.3331 1.7053 0.5458 H 0 0 5.9277 1.0873 0.1416 H 0 0 4.8541 0.1149 1.1228 H 0 0 8.3397 -0.9165 -3.4234 H 0 0 -0.9208 -1.3630 2.8747 H 0 0 -1.9323 -2.3043 1.7585 H 0 0 -2.5810 -1.6740 3.2797 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 6 > 0.6678 > 79.73745 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3560 0.2051 -0.9693 C 0 0 2 0 0 0 4.7683 1.4016 -1.8377 C 0 0 5.1216 -1.0633 -1.4515 C 0 0 6.2451 1.5898 -2.0972 C 0 0 6.6233 -0.8573 -1.6454 C 0 0 6.9033 0.3057 -2.5918 C 0 0 2 0 0 0 2.8050 -0.0738 -1.0987 C 0 0 2 0 0 0 1.9798 1.2400 -1.0253 C 0 0 1 0 0 0 3.8793 2.2611 -2.3652 C 0 0 2.4003 2.1904 -2.1575 C 0 0 2.2728 -1.1578 -0.1280 C 0 0 0.7490 -1.3618 -0.1955 C 0 0 0.4843 0.9128 -1.1158 C 0 0 1 0 0 0 -0.0204 -0.0414 -0.0048 C 0 0 1 0 0 0 -0.4994 2.0712 -1.0821 C 0 0 -1.8393 1.4040 -0.7501 C 0 0 -1.5393 -0.0771 -0.3668 C 0 0 2 0 0 0 -2.5693 -0.6282 0.6662 C 0 0 1 0 0 0 -4.0058 -0.5409 0.0811 C 0 0 -5.1550 -1.0031 0.9909 C 0 0 -5.2190 -0.2441 2.3207 C 0 0 -6.4342 -0.5751 3.2096 C 0 0 -6.4685 -2.0459 3.6247 C 0 0 -7.7590 -0.1699 2.5636 C 0 0 0.1935 0.5068 1.4264 C 0 0 4.7526 0.5174 0.4937 C 0 0 8.3084 0.5207 -2.6778 O 0 0 2.1815 1.7473 -0.0749 H 0 0 0.3318 0.4128 -2.0876 H 0 0 -1.6485 -0.6760 -1.2840 H 0 0 2.6366 -0.4793 -2.1099 H 0 0 -2.2530 -2.0651 1.0905 C 0 0 6.5394 0.0667 -3.5987 H 0 0 4.7032 -1.4028 -2.4089 H 0 0 4.9783 -1.8880 -0.7431 H 0 0 6.4287 2.3853 -2.8312 H 0 0 6.7392 1.9345 -1.1800 H 0 0 7.0730 -1.7740 -2.0466 H 0 0 7.1193 -0.6890 -0.6815 H 0 0 4.2298 3.0791 -2.9900 H 0 0 2.0292 3.1981 -1.9350 H 0 0 1.9421 1.8865 -3.1069 H 0 0 2.5397 -0.9154 0.9048 H 0 0 2.7509 -2.1186 -0.3498 H 0 0 0.4958 -1.8083 -1.1657 H 0 0 0.4741 -2.0994 0.5625 H 0 0 -0.5457 2.6019 -2.0385 H 0 0 -0.2336 2.8030 -0.3110 H 0 0 -2.3239 1.9497 0.0676 H 0 0 -2.5107 1.4416 -1.6155 H 0 0 -2.5288 0.0046 1.5604 H 0 0 -4.0493 -1.1299 -0.8445 H 0 0 -4.2226 0.4944 -0.2065 H 0 0 -5.0805 -2.0806 1.1668 H 0 0 -6.0880 -0.8509 0.4362 H 0 0 -5.2163 0.8345 2.1178 H 0 0 -4.3121 -0.4517 2.9011 H 0 0 -6.3252 0.0200 4.1262 H 0 0 -5.5177 -2.3456 4.0775 H 0 0 -6.6655 -2.7048 2.7731 H 0 0 -7.2584 -2.2170 4.3641 H 0 0 -7.9947 -0.7881 1.6918 H 0 0 -7.7336 0.8774 2.2451 H 0 0 -8.5824 -0.2807 3.2777 H 0 0 -0.3832 1.4182 1.6138 H 0 0 1.2391 0.7476 1.6353 H 0 0 -0.1141 -0.2276 2.1776 H 0 0 4.1601 1.3391 0.9091 H 0 0 5.8042 0.8089 0.5869 H 0 0 4.6214 -0.3540 1.1433 H 0 0 8.7119 -0.3042 -2.9977 H 0 0 -1.3221 -2.1164 1.6577 H 0 0 -2.1714 -2.7268 0.2222 H 0 0 -3.0188 -2.4728 1.7561 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 7 > 1.24623000000001 > 80.31588 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.1862 1.2328 -0.7524 C 0 0 2 0 0 0 4.7109 0.3356 -1.8818 C 0 0 5.1874 1.1887 0.4407 C 0 0 6.1702 0.4723 -2.2500 C 0 0 6.6492 1.3910 0.0443 C 0 0 7.0752 0.3899 -1.0249 C 0 0 2 0 0 0 2.7805 0.7235 -0.2379 C 0 0 2 0 0 0 1.8401 0.3532 -1.4177 C 0 0 1 0 0 0 3.9349 -0.5489 -2.5317 C 0 0 2.4770 -0.7543 -2.2719 C 0 0 2.0996 1.6688 0.7845 C 0 0 0.6932 1.2151 1.2136 C 0 0 0.4812 -0.0971 -0.8688 C 0 0 1 0 0 0 -0.2269 0.9667 0.0048 C 0 0 1 0 0 0 -0.5855 -0.5240 -1.8653 C 0 0 -1.8877 -0.4707 -1.0556 C 0 0 -1.5557 0.2040 0.3068 C 0 0 2 0 0 0 -2.7668 0.9883 0.8810 C 0 0 1 0 0 0 -4.0461 0.1182 1.0191 C 0 0 -3.9181 -1.0866 1.9614 C 0 0 -5.2457 -1.8318 2.1673 C 0 0 -5.4323 -3.0831 1.2870 C 0 0 -5.4822 -2.7670 -0.2060 C 0 0 -6.7128 -3.8155 1.6993 C 0 0 -0.5056 2.2950 -0.7386 C 0 0 4.0977 2.6801 -1.2937 C 0 0 8.4120 0.6672 -1.4297 O 0 0 1.6975 1.2283 -2.0618 H 0 0 0.6770 -0.9801 -0.2368 H 0 0 -1.3123 -0.5989 1.0175 H 0 0 2.9618 -0.2163 0.3090 H 0 0 -2.4534 1.6677 2.2179 C 0 0 7.0538 -0.6278 -0.6161 H 0 0 5.1091 0.2183 0.9498 H 0 0 4.9268 1.9494 1.1861 H 0 0 6.4797 -0.2972 -2.9693 H 0 0 6.3311 1.4245 -2.7712 H 0 0 7.2900 1.2800 0.9278 H 0 0 6.8169 2.4161 -0.3084 H 0 0 4.3684 -1.1729 -3.3096 H 0 0 1.9537 -0.8094 -3.2342 H 0 0 2.3564 -1.7323 -1.7894 H 0 0 2.0234 2.6825 0.3808 H 0 0 2.7183 1.7444 1.6859 H 0 0 0.7859 0.2992 1.8114 H 0 0 0.2782 1.9768 1.8795 H 0 0 -0.4033 -1.5290 -2.2594 H 0 0 -0.6363 0.1612 -2.7189 H 0 0 -2.6428 0.0890 -1.6191 H 0 0 -2.2790 -1.4804 -0.8923 H 0 0 -3.0295 1.7854 0.1730 H 0 0 -4.3625 -0.2156 0.0265 H 0 0 -4.8592 0.7625 1.3800 H 0 0 -3.5897 -0.7251 2.9429 H 0 0 -3.1488 -1.7817 1.6102 H 0 0 -6.0946 -1.1481 2.0424 H 0 0 -5.2737 -2.1603 3.2152 H 0 0 -4.5895 -3.7635 1.4638 H 0 0 -4.5157 -2.4034 -0.5641 H 0 0 -6.2422 -2.0107 -0.4283 H 0 0 -5.7199 -3.6649 -0.7869 H 0 0 -7.5972 -3.1890 1.5411 H 0 0 -6.6788 -4.0945 2.7578 H 0 0 -6.8402 -4.7352 1.1183 H 0 0 -1.2031 2.1677 -1.5724 H 0 0 0.3999 2.7466 -1.1521 H 0 0 -0.9437 3.0363 -0.0622 H 0 0 3.3249 2.7799 -2.0628 H 0 0 5.0375 3.0140 -1.7462 H 0 0 3.8740 3.3971 -0.4971 H 0 0 8.9751 0.6104 -0.6390 H 0 0 -1.8069 2.5370 2.0751 H 0 0 -1.9601 0.9830 2.9148 H 0 0 -3.3668 2.0386 2.6959 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 8 > 2.44882 > 81.51847 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 0 0 999 V2000 4.1282 0.1143 -0.6232 C 0 0 2 0 0 0 4.7167 1.3452 -1.3268 C 0 0 4.9621 -1.1431 -1.0120 C 0 0 6.2175 1.5161 -1.2778 C 0 0 6.4743 -0.9580 -0.8936 C 0 0 6.9481 0.2459 -1.7017 C 0 0 2 0 0 0 2.6310 -0.1269 -1.0714 C 0 0 2 0 0 0 1.8216 1.2024 -1.0951 C 0 0 1 0 0 0 3.9597 2.2486 -1.9736 C 0 0 2.4686 2.1983 -2.0694 C 0 0 1.9087 -1.2578 -0.2885 C 0 0 0.4221 -1.4212 -0.6524 C 0 0 0.3739 0.9088 -1.5011 C 0 0 1 0 0 0 -0.3365 -0.0872 -0.5588 C 0 0 1 0 0 0 -0.6103 2.0689 -1.6177 C 0 0 -1.9985 1.4013 -1.5443 C 0 0 -1.7421 -0.0934 -1.2277 C 0 0 2 0 0 0 -2.8871 -0.8693 -0.5191 C 0 0 1 0 0 0 -3.6770 -0.0634 0.5368 C 0 0 -4.5096 -0.9519 1.4728 C 0 0 -5.2024 -0.1154 2.5548 C 0 0 -5.9557 -0.9625 3.5972 C 0 0 2 0 0 0 -7.1162 -1.7478 2.9845 C 0 0 -6.4787 -0.0604 4.7180 C 0 0 -0.3887 0.3817 0.9120 C 0 0 4.2291 0.3438 0.9040 C 0 0 8.3443 0.4361 -1.4965 O 0 0 1.8337 1.6577 -0.0983 H 0 0 0.4223 0.4552 -2.5059 H 0 0 -1.5994 -0.5861 -2.2031 H 0 0 2.6638 -0.4751 -2.1168 H 0 0 -3.8588 -1.4063 -1.5862 C 0 0 6.7888 0.0663 -2.7721 H 0 0 4.7388 -1.4248 -2.0501 H 0 0 4.6729 -1.9996 -0.3913 H 0 0 6.5515 2.3445 -1.9162 H 0 0 6.5227 1.8029 -0.2635 H 0 0 6.9856 -1.8620 -1.2468 H 0 0 6.7703 -0.8491 0.1570 H 0 0 4.4365 3.0899 -2.4710 H 0 0 2.0696 3.2009 -1.8731 H 0 0 2.2069 1.9511 -3.1057 H 0 0 1.9809 -1.0873 0.7892 H 0 0 2.4085 -2.2144 -0.4787 H 0 0 0.3553 -1.8243 -1.6712 H 0 0 -0.0325 -2.1709 0.0060 H 0 0 -0.4843 2.6187 -2.5561 H 0 0 -0.4869 2.7837 -0.7965 H 0 0 -2.5931 1.9094 -0.7804 H 0 0 -2.5338 1.5030 -2.4947 H 0 0 -2.4413 -1.7440 -0.0291 H 0 0 -4.3454 0.6511 0.0399 H 0 0 -2.9975 0.5266 1.1555 H 0 0 -3.8577 -1.6948 1.9474 H 0 0 -5.2616 -1.4954 0.8939 H 0 0 -5.8945 0.5918 2.0802 H 0 0 -4.4444 0.4867 3.0723 H 0 0 -5.2537 -1.6785 4.0430 H 0 0 -6.7588 -2.4959 2.2706 H 0 0 -7.8140 -1.0835 2.4636 H 0 0 -7.6750 -2.2830 3.7600 H 0 0 -7.1903 0.6786 4.3342 H 0 0 -5.6562 0.4788 5.1998 H 0 0 -6.9854 -0.6507 5.4888 H 0 0 -0.9176 1.3320 1.0293 H 0 0 0.6039 0.5310 1.3452 H 0 0 -0.8910 -0.3640 1.5378 H 0 0 3.5717 1.1531 1.2378 H 0 0 5.2433 0.6113 1.2188 H 0 0 3.9657 -0.5574 1.4671 H 0 0 8.7950 -0.3790 -1.7758 H 0 0 -3.3285 -2.0187 -2.3239 H 0 0 -4.3540 -0.5877 -2.1192 H 0 0 -4.6314 -2.0430 -1.1460 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 9 > 2.55822000000001 > 81.62787 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.2418 0.2490 -1.0471 C 0 0 2 0 0 0 4.7459 1.4988 -1.7824 C 0 0 5.0735 -0.9840 -1.5094 C 0 0 6.2416 1.7075 -1.8384 C 0 0 6.5854 -0.7640 -1.4978 C 0 0 6.9718 0.4591 -2.3233 C 0 0 2 0 0 0 2.7218 -0.0251 -1.3851 C 0 0 2 0 0 0 1.8842 1.2859 -1.3312 C 0 0 1 0 0 0 3.9207 2.3849 -2.3669 C 0 0 2.4277 2.2975 -2.3514 C 0 0 2.0914 -1.1862 -0.5685 C 0 0 0.5820 -1.3716 -0.8006 C 0 0 0.4127 0.9658 -1.6104 C 0 0 1 0 0 0 -0.1864 -0.0530 -0.6174 C 0 0 1 0 0 0 -0.6012 2.1066 -1.6202 C 0 0 -1.9637 1.4107 -1.4250 C 0 0 -1.6496 -0.0803 -1.1470 C 0 0 2 0 0 0 -2.7020 -0.8822 -0.3333 C 0 0 1 0 0 0 -3.3876 -0.1068 0.8141 C 0 0 -4.0379 -1.0353 1.8498 C 0 0 -4.6744 -0.2337 2.9905 C 0 0 -5.2065 -1.1165 4.1346 C 0 0 -6.3344 -2.0441 3.6812 C 0 0 -5.6941 -0.2358 5.2877 C 0 0 -0.1029 0.3989 0.8574 C 0 0 4.4517 0.4694 0.4708 C 0 0 8.3737 0.6828 -2.2129 O 0 0 1.9730 1.7388 -0.3373 H 0 0 0.3778 0.5239 -2.6207 H 0 0 -1.5953 -0.5644 -2.1355 H 0 0 2.6837 -0.3594 -2.4349 H 0 0 -3.7767 -1.4177 -1.2975 C 0 0 6.7434 0.2843 -3.3818 H 0 0 4.7824 -1.2599 -2.5321 H 0 0 4.8492 -1.8533 -0.8797 H 0 0 6.5091 2.5491 -2.4907 H 0 0 6.6104 1.9941 -0.8453 H 0 0 7.0904 -1.6519 -1.8980 H 0 0 6.9545 -0.6594 -0.4701 H 0 0 4.3381 3.2398 -2.8934 H 0 0 2.0193 3.2900 -2.1252 H 0 0 2.0948 2.0408 -3.3647 H 0 0 2.2564 -1.0394 0.5024 H 0 0 2.5900 -2.1280 -0.8252 H 0 0 0.4302 -1.7611 -1.8155 H 0 0 0.2016 -2.1387 -0.1157 H 0 0 -0.5746 2.6692 -2.5591 H 0 0 -0.4150 2.8152 -0.8054 H 0 0 -2.4979 1.9007 -0.6065 H 0 0 -2.5849 1.5073 -2.3224 H 0 0 -2.1940 -1.7576 0.0906 H 0 0 -4.1516 0.5677 0.4073 H 0 0 -2.6688 0.5246 1.3402 H 0 0 -3.2779 -1.7115 2.2594 H 0 0 -4.8002 -1.6531 1.3671 H 0 0 -5.4863 0.3864 2.5896 H 0 0 -3.9250 0.4566 3.3984 H 0 0 -4.3830 -1.7366 4.5111 H 0 0 -5.9794 -2.7761 2.9498 H 0 0 -7.1557 -1.4789 3.2282 H 0 0 -6.7392 -2.6067 4.5293 H 0 0 -6.5239 0.4068 4.9736 H 0 0 -4.8868 0.4064 5.6553 H 0 0 -6.0387 -0.8497 6.1268 H 0 0 -0.6303 1.3403 1.0362 H 0 0 0.9244 0.5585 1.1954 H 0 0 -0.5311 -0.3613 1.5197 H 0 0 3.8025 1.2599 0.8611 H 0 0 5.4798 0.7597 0.7114 H 0 0 4.2539 -0.4420 1.0439 H 0 0 8.8237 -0.1231 -2.5184 H 0 0 -3.3226 -2.0212 -2.0911 H 0 0 -4.3295 -0.5982 -1.7694 H 0 0 -4.4961 -2.0613 -0.7831 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 10 > 2.60539 > 81.67504 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.0615 0.8488 -0.6815 C 0 0 2 0 0 0 4.4142 0.3572 -2.0921 C 0 0 4.9902 0.1456 0.3533 C 0 0 5.8795 0.3034 -2.4576 C 0 0 6.4726 0.1614 -0.0168 C 0 0 6.7011 -0.4315 -1.4033 C 0 0 2 0 0 0 2.5631 0.4925 -0.3234 C 0 0 2 0 0 0 1.6020 0.8131 -1.5009 C 0 0 1 0 0 0 3.4849 -0.0218 -2.9863 C 0 0 2.0094 0.0116 -2.7475 C 0 0 2.0724 1.0922 1.0186 C 0 0 0.5889 0.8159 1.3204 C 0 0 0.1611 0.4857 -1.0911 C 0 0 1 0 0 0 -0.3267 1.2522 0.1623 C 0 0 1 0 0 0 -0.9407 0.7140 -2.1147 C 0 0 -2.2253 0.7373 -1.2754 C 0 0 -1.7975 0.7278 0.2218 C 0 0 2 0 0 0 -2.8255 1.4566 1.1246 C 0 0 1 0 0 0 -4.2694 0.8942 1.0105 C 0 0 -4.5291 -0.5102 1.5804 C 0 0 -4.4015 -1.6330 0.5452 C 0 0 -4.8704 -3.0037 1.0720 C 0 0 -4.0028 -3.5117 2.2249 C 0 0 -4.8639 -4.0263 -0.0670 C 0 0 -0.2894 2.7910 0.0006 C 0 0 4.3062 2.3763 -0.6329 C 0 0 8.0792 -0.3236 -1.7450 O 0 0 1.6726 1.8773 -1.7530 H 0 0 0.1406 -0.5927 -0.8583 H 0 0 -1.7506 -0.3184 0.5516 H 0 0 2.5188 -0.6006 -0.1879 H 0 0 -2.3975 1.5127 2.5951 C 0 0 6.4390 -1.4966 -1.4047 H 0 0 4.6842 -0.9033 0.4676 H 0 0 4.8799 0.6081 1.3413 H 0 0 6.0367 -0.1826 -3.4293 H 0 0 6.2636 1.3230 -2.5882 H 0 0 7.0448 -0.4085 0.7257 H 0 0 6.8730 1.1816 0.0297 H 0 0 3.7968 -0.3805 -3.9643 H 0 0 1.5216 0.4473 -3.6280 H 0 0 1.6581 -1.0251 -2.6716 H 0 0 2.2299 2.1745 1.0374 H 0 0 2.6654 0.6824 1.8442 H 0 0 0.4631 -0.2567 1.5170 H 0 0 0.3290 1.3313 2.2492 H 0 0 -0.9726 -0.0796 -2.8683 H 0 0 -0.8103 1.6656 -2.6422 H 0 0 -2.8070 1.6313 -1.5280 H 0 0 -2.8489 -0.1320 -1.5068 H 0 0 -2.8958 2.4973 0.7795 H 0 0 -4.6200 0.9510 -0.0264 H 0 0 -4.9186 1.5868 1.5651 H 0 0 -5.5595 -0.5249 1.9596 H 0 0 -3.8842 -0.7054 2.4409 H 0 0 -3.3661 -1.7201 0.2043 H 0 0 -5.0035 -1.3706 -0.3341 H 0 0 -5.9024 -2.9102 1.4331 H 0 0 -4.0935 -2.8693 3.1058 H 0 0 -2.9462 -3.5526 1.9391 H 0 0 -4.3096 -4.5189 2.5273 H 0 0 -3.8552 -4.1655 -0.4708 H 0 0 -5.5153 -3.7014 -0.8852 H 0 0 -5.2276 -4.9991 0.2807 H 0 0 -0.9728 3.1456 -0.7775 H 0 0 0.7043 3.1648 -0.2598 H 0 0 -0.5762 3.2895 0.9321 H 0 0 3.6023 2.9215 -1.2700 H 0 0 5.3120 2.6475 -0.9711 H 0 0 4.2123 2.7690 0.3847 H 0 0 8.5866 -0.8043 -1.0689 H 0 0 -1.5946 2.2391 2.7434 H 0 0 -2.0480 0.5396 2.9540 H 0 0 -3.2257 1.8343 3.2360 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 11 > 2.97668 > 82.04633 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.0595 0.5867 -0.4288 C 0 0 2 0 0 0 4.3357 0.9702 -1.8892 C 0 0 4.8937 -0.6788 -0.0673 C 0 0 5.7795 0.9917 -2.3354 C 0 0 6.3641 -0.6017 -0.4764 C 0 0 6.5083 -0.2958 -1.9638 C 0 0 2 0 0 0 2.5294 0.2487 -0.2174 C 0 0 2 0 0 0 1.6132 1.2888 -0.9194 C 0 0 1 0 0 0 3.3586 1.2729 -2.7617 C 0 0 1.9015 1.3096 -2.4288 C 0 0 2.1313 0.0130 1.2616 C 0 0 0.6257 -0.2234 1.4724 C 0 0 0.1435 0.9443 -0.6507 C 0 0 1 0 0 0 -0.2268 0.8978 0.8517 C 0 0 1 0 0 0 -0.9233 1.8374 -1.2666 C 0 0 -2.1858 1.5220 -0.4530 C 0 0 -1.7546 0.5993 0.7246 C 0 0 2 0 0 0 -2.6697 0.7746 1.9630 C 0 0 1 0 0 0 -4.1743 0.5234 1.6652 C 0 0 -4.5964 -0.9192 1.3388 C 0 0 -4.6343 -1.2288 -0.1618 C 0 0 -5.2384 -2.6094 -0.4856 C 0 0 -4.3894 -3.7580 0.0623 C 0 0 -5.3958 -2.7630 -2.0008 C 0 0 0.0221 2.2339 1.5922 C 0 0 4.5049 1.7667 0.4685 C 0 0 7.8871 -0.1447 -2.2866 O 0 0 1.8264 2.2897 -0.5271 H 0 0 -0.0229 -0.0617 -1.0725 H 0 0 -1.8479 -0.4419 0.3893 H 0 0 2.3408 -0.7106 -0.7267 H 0 0 -2.2238 -0.0666 3.1638 C 0 0 6.1149 -1.1292 -2.5586 H 0 0 4.4549 -1.5597 -0.5556 H 0 0 4.8484 -0.8704 1.0115 H 0 0 5.8659 1.1457 -3.4190 H 0 0 6.2905 1.8537 -1.8880 H 0 0 6.8617 -1.5521 -0.2465 H 0 0 6.8927 0.1533 0.1186 H 0 0 3.6144 1.5162 -3.7903 H 0 0 1.4651 2.2167 -2.8641 H 0 0 1.4214 0.4575 -2.9258 H 0 0 2.4343 0.8608 1.8826 H 0 0 2.6667 -0.8593 1.6532 H 0 0 0.3558 -1.1913 1.0304 H 0 0 0.4427 -0.3138 2.5467 H 0 0 -1.0728 1.6239 -2.3300 H 0 0 -0.6637 2.8980 -1.1757 H 0 0 -2.6293 2.4583 -0.0947 H 0 0 -2.9339 1.0291 -1.0817 H 0 0 -2.6102 1.8251 2.2785 H 0 0 -4.5269 1.2059 0.8835 H 0 0 -4.7263 0.8207 2.5684 H 0 0 -5.6118 -1.0616 1.7318 H 0 0 -3.9620 -1.6372 1.8644 H 0 0 -3.6285 -1.1759 -0.5873 H 0 0 -5.2312 -0.4570 -0.6642 H 0 0 -6.2374 -2.6739 -0.0362 H 0 0 -4.3666 -3.7507 1.1559 H 0 0 -3.3579 -3.6973 -0.3012 H 0 0 -4.7995 -4.7257 -0.2461 H 0 0 -4.4270 -2.7050 -2.5088 H 0 0 -6.0397 -1.9755 -2.4069 H 0 0 -5.8524 -3.7267 -2.2496 H 0 0 -0.6071 3.0453 1.2132 H 0 0 1.0572 2.5757 1.5105 H 0 0 -0.1906 2.1342 2.6613 H 0 0 3.8722 2.6486 0.3243 H 0 0 5.5340 2.0804 0.2641 H 0 0 4.4746 1.5013 1.5302 H 0 0 8.3364 -0.9732 -2.0480 H 0 0 -1.3301 0.3560 3.6298 H 0 0 -2.0033 -1.0997 2.8777 H 0 0 -2.9957 -0.0861 3.9410 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 12 > 2.99251000000001 > 82.06216 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3049 0.0429 -1.0614 C 0 0 2 0 0 0 4.7250 1.4943 -1.3325 C 0 0 4.9969 -0.8902 -2.0993 C 0 0 6.1954 1.7542 -1.5650 C 0 0 6.4964 -0.6456 -2.2639 C 0 0 6.7823 0.8119 -2.6112 C 0 0 2 0 0 0 2.7396 -0.1241 -1.2102 C 0 0 2 0 0 0 1.9756 1.0325 -0.5091 C 0 0 1 0 0 0 3.8478 2.5122 -1.3733 C 0 0 2.3783 2.3792 -1.1304 C 0 0 2.2090 -1.5204 -0.7976 C 0 0 0.6761 -1.6465 -0.8440 C 0 0 0.4648 0.8041 -0.6342 C 0 0 1 0 0 0 -0.0179 -0.5380 -0.0321 C 0 0 1 0 0 0 -0.4624 1.8397 -0.0176 C 0 0 -1.8088 1.1130 0.0884 C 0 0 -1.5543 -0.3843 -0.2610 C 0 0 2 0 0 0 -2.5357 -1.3274 0.4900 C 0 0 1 0 0 0 -4.0142 -0.9925 0.1446 C 0 0 -4.7957 -0.5270 1.3808 C 0 0 -6.2477 -0.1904 1.0261 C 0 0 -7.1116 0.3125 2.1988 C 0 0 -6.6021 1.6347 2.7731 C 0 0 -7.2556 -0.7298 3.3077 C 0 0 0.3043 -0.6929 1.4739 C 0 0 4.7799 -0.3341 0.3626 C 0 0 8.1898 1.0203 -2.6692 O 0 0 2.2481 1.0626 0.5520 H 0 0 0.2365 0.7943 -1.7136 H 0 0 -1.7460 -0.5040 -1.3384 H 0 0 2.5082 -0.0304 -2.2839 H 0 0 -2.2842 -2.8070 0.1840 C 0 0 6.3684 1.0503 -3.5986 H 0 0 4.5254 -0.7583 -3.0828 H 0 0 4.8495 -1.9418 -1.8257 H 0 0 6.3779 2.7894 -1.8812 H 0 0 6.7414 1.6494 -0.6188 H 0 0 6.8922 -1.2963 -3.0534 H 0 0 7.0382 -0.9319 -1.3541 H 0 0 4.2013 3.5171 -1.5921 H 0 0 2.0583 3.1902 -0.4651 H 0 0 1.8634 2.5321 -2.0871 H 0 0 2.5421 -1.7766 0.2121 H 0 0 2.6297 -2.2851 -1.4604 H 0 0 0.3497 -1.6077 -1.8914 H 0 0 0.4072 -2.6397 -0.4752 H 0 0 -0.5438 2.7400 -0.6354 H 0 0 -0.1158 2.1504 0.9743 H 0 0 -2.2068 1.2364 1.1014 H 0 0 -2.5352 1.5498 -0.6057 H 0 0 -2.3895 -1.1943 1.5694 H 0 0 -4.5213 -1.8709 -0.2747 H 0 0 -4.0731 -0.2218 -0.6324 H 0 0 -4.3028 0.3511 1.8095 H 0 0 -4.7692 -1.3201 2.1362 H 0 0 -6.7246 -1.0812 0.5971 H 0 0 -6.2545 0.5717 0.2360 H 0 0 -8.1154 0.4989 1.7940 H 0 0 -6.4794 2.3821 1.9824 H 0 0 -5.6415 1.5150 3.2841 H 0 0 -7.3153 2.0356 3.5017 H 0 0 -6.3087 -0.9054 3.8281 H 0 0 -7.6070 -1.6843 2.9025 H 0 0 -7.9850 -0.3964 4.0541 H 0 0 -0.2137 0.0491 2.0896 H 0 0 1.3708 -0.5925 1.6917 H 0 0 0.0032 -1.6802 1.8388 H 0 0 4.2413 0.2267 1.1333 H 0 0 5.8455 -0.1317 0.5138 H 0 0 4.6432 -1.4011 0.5657 H 0 0 8.5466 0.4214 -3.3468 H 0 0 -1.3460 -3.1526 0.6227 H 0 0 -2.2574 -2.9922 -0.8948 H 0 0 -3.0719 -3.4341 0.6170 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 13 > 3.36774 > 82.43739 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.8427 0.1522 -0.5043 C 0 0 2 0 0 0 4.5273 1.1883 -1.4071 C 0 0 4.6034 -1.2029 -0.6152 C 0 0 6.0342 1.2778 -1.3344 C 0 0 6.1207 -1.0869 -0.4761 C 0 0 6.6925 -0.0905 -1.4796 C 0 0 2 0 0 0 2.3448 -0.0816 -0.9541 C 0 0 2 0 0 0 1.6258 1.2653 -1.2572 C 0 0 1 0 0 0 3.8470 1.9924 -2.2427 C 0 0 2.3585 2.0123 -2.3821 C 0 0 1.5309 -0.9983 0.0001 C 0 0 0.0488 -1.1441 -0.3878 C 0 0 0.1694 0.9915 -1.6459 C 0 0 1 0 0 0 -0.6264 0.2247 -0.5649 C 0 0 1 0 0 0 -0.7343 2.1708 -1.9963 C 0 0 -2.1654 1.6167 -1.8382 C 0 0 -2.0092 0.1813 -1.2779 C 0 0 2 0 0 0 -3.2356 -0.4257 -0.5376 C 0 0 1 0 0 0 -3.9502 0.5111 0.4632 C 0 0 -5.1175 -0.1071 1.2510 C 0 0 -4.8104 -1.3952 2.0234 C 0 0 -3.6604 -1.3094 3.0429 C 0 0 -3.4505 -2.6758 3.7014 C 0 0 -3.9091 -0.2506 4.1171 C 0 0 -0.6766 0.9613 0.7909 C 0 0 3.9190 0.6641 0.9543 C 0 0 8.0921 0.0544 -1.2604 O 0 0 1.6500 1.9039 -0.3671 H 0 0 0.2087 0.3634 -2.5523 H 0 0 -1.8566 -0.4646 -2.1582 H 0 0 2.3810 -0.6235 -1.9134 H 0 0 -4.2453 -0.9250 -1.5891 C 0 0 6.5510 -0.4634 -2.5015 H 0 0 4.3898 -1.6652 -1.5886 H 0 0 4.2434 -1.9060 0.1454 H 0 0 6.4376 1.9467 -2.1059 H 0 0 6.3304 1.7368 -0.3825 H 0 0 6.5820 -2.0701 -0.6308 H 0 0 6.3952 -0.7955 0.5452 H 0 0 4.3895 2.6924 -2.8737 H 0 0 2.0205 3.0555 -2.3979 H 0 0 2.1064 1.5831 -3.3598 H 0 0 1.5816 -0.6268 1.0275 H 0 0 1.9745 -2.0002 0.0160 H 0 0 -0.0137 -1.7216 -1.3191 H 0 0 -0.4710 -1.7341 0.3765 H 0 0 -0.5588 2.5302 -3.0154 H 0 0 -0.5750 3.0145 -1.3154 H 0 0 -2.7257 2.2777 -1.1717 H 0 0 -2.6887 1.5999 -2.8004 H 0 0 -2.8757 -1.3092 0.0021 H 0 0 -4.3585 1.3756 -0.0739 H 0 0 -3.2404 0.9157 1.1855 H 0 0 -5.9508 -0.3065 0.5665 H 0 0 -5.4990 0.6494 1.9478 H 0 0 -4.5966 -2.1983 1.3075 H 0 0 -5.7278 -1.7000 2.5444 H 0 0 -2.7333 -1.0566 2.5185 H 0 0 -3.2308 -3.4406 2.9489 H 0 0 -4.3404 -2.9911 4.2568 H 0 0 -2.6079 -2.6456 4.4005 H 0 0 -4.8548 -0.4299 4.6396 H 0 0 -3.9423 0.7546 3.6864 H 0 0 -3.1057 -0.2572 4.8617 H 0 0 -1.2189 1.9097 0.7346 H 0 0 0.3160 1.1980 1.1831 H 0 0 -1.1604 0.3391 1.5491 H 0 0 3.3079 1.5601 1.1037 H 0 0 4.9402 0.9265 1.2507 H 0 0 3.5824 -0.0951 1.6676 H 0 0 8.4966 -0.8243 -1.3600 H 0 0 -3.7635 -1.5925 -2.3119 H 0 0 -4.6878 -0.0895 -2.1418 H 0 0 -5.0556 -1.4983 -1.1296 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 14 > 3.56063 > 82.63028 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3339 0.0532 -0.9572 C 0 0 2 0 0 0 4.8283 1.4307 -1.4199 C 0 0 5.0503 -1.0519 -1.7894 C 0 0 6.3192 1.6070 -1.5918 C 0 0 6.5652 -0.8796 -1.8940 C 0 0 6.9278 0.4968 -2.4425 C 0 0 2 0 0 0 2.7753 -0.0887 -1.1832 C 0 0 2 0 0 0 2.0139 1.1870 -0.7289 C 0 0 1 0 0 0 3.9977 2.4561 -1.6762 C 0 0 2.5117 2.4075 -1.5191 C 0 0 2.1633 -1.3830 -0.5893 C 0 0 0.6335 -1.4724 -0.7313 C 0 0 0.5074 0.9855 -0.9308 C 0 0 1 0 0 0 -0.0728 -0.2278 -0.1640 C 0 0 1 0 0 0 -0.4196 2.1322 -0.5597 C 0 0 -1.7997 1.4705 -0.4592 C 0 0 -1.5801 -0.0711 -0.5388 C 0 0 2 0 0 0 -2.6560 -0.8456 0.2739 C 0 0 1 0 0 0 -4.0850 -0.5479 -0.2631 C 0 0 -5.0106 0.0928 0.7806 C 0 0 -5.4038 -0.8698 1.9068 C 0 0 -6.2523 -0.2060 3.0083 C 0 0 -6.4743 -1.1930 4.1573 C 0 0 -7.6018 0.2927 2.4898 C 0 0 0.1296 -0.1452 1.3683 C 0 0 4.7040 -0.1104 0.5367 C 0 0 8.3434 0.6504 -2.4430 O 0 0 2.2140 1.3753 0.3320 H 0 0 0.3572 0.8093 -2.0095 H 0 0 -1.6946 -0.3628 -1.5941 H 0 0 2.6157 -0.1632 -2.2714 H 0 0 -2.4324 -2.3610 0.2577 C 0 0 6.5809 0.5916 -3.4788 H 0 0 4.6431 -1.0652 -2.8097 H 0 0 4.8473 -2.0420 -1.3640 H 0 0 6.5623 2.5750 -2.0489 H 0 0 6.8031 1.6322 -0.6071 H 0 0 6.9810 -1.6568 -2.5472 H 0 0 7.0415 -1.0358 -0.9183 H 0 0 4.4053 3.4034 -2.0213 H 0 0 2.1832 3.3215 -1.0098 H 0 0 2.0669 2.4264 -2.5218 H 0 0 2.4137 -1.4764 0.4714 H 0 0 2.5991 -2.2580 -1.0846 H 0 0 0.3852 -1.5949 -1.7936 H 0 0 0.2982 -2.3842 -0.2300 H 0 0 -0.4142 2.9273 -1.3124 H 0 0 -0.1392 2.5829 0.3989 H 0 0 -2.2796 1.7697 0.4790 H 0 0 -2.4439 1.8071 -1.2790 H 0 0 -2.5941 -0.5170 1.3181 H 0 0 -4.5604 -1.4626 -0.6397 H 0 0 -4.0395 0.1262 -1.1260 H 0 0 -5.9141 0.4280 0.2587 H 0 0 -4.5349 0.9871 1.1991 H 0 0 -4.4980 -1.2787 2.3693 H 0 0 -5.9489 -1.7216 1.4806 H 0 0 -5.6992 0.6537 3.4074 H 0 0 -5.5184 -1.5298 4.5724 H 0 0 -7.0284 -2.0762 3.8213 H 0 0 -7.0418 -0.7247 4.9685 H 0 0 -8.1680 -0.5156 2.0149 H 0 0 -7.4761 1.0973 1.7592 H 0 0 -8.2084 0.6935 3.3093 H 0 0 -0.4073 0.6978 1.8147 H 0 0 1.1797 -0.0346 1.6512 H 0 0 -0.2319 -1.0535 1.8610 H 0 0 4.1403 0.5795 1.1733 H 0 0 5.7654 0.0820 0.7263 H 0 0 4.5128 -1.1281 0.8920 H 0 0 8.7150 -0.0605 -2.9924 H 0 0 -1.5520 -2.6421 0.8392 H 0 0 -2.3117 -2.7351 -0.7643 H 0 0 -3.2794 -2.8872 0.7120 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 15 > 3.56779 > 82.63744 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.8213 0.2934 -0.3311 C 0 0 2 0 0 0 4.5115 1.2682 -1.2960 C 0 0 4.6393 -1.0312 -0.2705 C 0 0 6.0081 1.4284 -1.1620 C 0 0 6.1415 -0.8358 -0.0710 C 0 0 6.7252 0.0822 -1.1403 C 0 0 2 0 0 0 2.3597 -0.0475 -0.8305 C 0 0 2 0 0 0 1.6051 1.2344 -1.2893 C 0 0 1 0 0 0 3.8439 1.9612 -2.2354 C 0 0 2.3643 1.9058 -2.4443 C 0 0 1.5355 -0.9142 0.1608 C 0 0 0.0820 -1.1571 -0.2823 C 0 0 0.1805 0.8666 -1.7160 C 0 0 1 0 0 0 -0.6361 0.1615 -0.6083 C 0 0 1 0 0 0 -0.7506 1.9728 -2.2066 C 0 0 -2.1654 1.3747 -2.0632 C 0 0 -1.9802 -0.0008 -1.3765 C 0 0 2 0 0 0 -3.2177 -0.5980 -0.6478 C 0 0 1 0 0 0 -4.0032 0.3764 0.2596 C 0 0 -5.1764 -0.2329 1.0458 C 0 0 -4.8536 -1.4575 1.9101 C 0 0 -3.7340 -1.2709 2.9501 C 0 0 -4.0410 -0.1523 3.9458 C 0 0 -3.5019 -2.5846 3.7016 C 0 0 -0.7771 1.0091 0.6744 C 0 0 3.7993 0.9456 1.0725 C 0 0 8.1051 0.3083 -0.8714 O 0 0 1.5616 1.9521 -0.4629 H 0 0 0.2870 0.1658 -2.5616 H 0 0 -1.7596 -0.7106 -2.1911 H 0 0 2.4691 -0.6696 -1.7341 H 0 0 -4.1668 -1.1976 -1.7033 C 0 0 6.6499 -0.3936 -2.1257 H 0 0 4.4947 -1.5945 -1.2025 H 0 0 4.2679 -1.6726 0.5379 H 0 0 6.2378 1.9894 -0.2472 H 0 0 6.4243 2.0361 -1.9760 H 0 0 6.3512 -0.4347 0.9282 H 0 0 6.6482 -1.8083 -0.1051 H 0 0 4.3908 2.6209 -2.9047 H 0 0 2.1776 1.3787 -3.3883 H 0 0 1.9885 2.9281 -2.5733 H 0 0 2.0164 -1.8912 0.2840 H 0 0 1.5201 -0.4556 1.1536 H 0 0 0.0891 -1.8133 -1.1622 H 0 0 -0.4525 -1.7025 0.5047 H 0 0 -0.5409 2.2507 -3.2446 H 0 0 -0.6560 2.8776 -1.5957 H 0 0 -2.7818 2.0634 -1.4795 H 0 0 -2.6423 1.2559 -3.0422 H 0 0 -2.8533 -1.4322 -0.0373 H 0 0 -3.3378 0.8547 0.9787 H 0 0 -4.4197 1.1875 -0.3494 H 0 0 -5.6080 0.5516 1.6796 H 0 0 -5.9772 -0.5053 0.3478 H 0 0 -4.5976 -2.2988 1.2543 H 0 0 -5.7757 -1.7555 2.4268 H 0 0 -2.8009 -1.0245 2.4331 H 0 0 -4.9922 -0.3282 4.4595 H 0 0 -4.0964 0.8207 3.4486 H 0 0 -3.2548 -0.0831 4.7055 H 0 0 -4.3965 -2.8908 4.2543 H 0 0 -2.6794 -2.4833 4.4176 H 0 0 -3.2399 -3.3892 3.0065 H 0 0 -1.3592 1.9213 0.5139 H 0 0 -1.2627 0.4317 1.4663 H 0 0 0.1862 1.3275 1.0817 H 0 0 4.7922 1.2801 1.3914 H 0 0 3.4546 0.2444 1.8393 H 0 0 3.1469 1.8242 1.1033 H 0 0 8.5485 -0.5572 -0.8682 H 0 0 -3.6349 -1.8933 -2.3615 H 0 0 -4.9774 -1.7670 -1.2396 H 0 0 -4.6119 -0.4149 -2.3267 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 16 > 3.58021000000001 > 82.64986 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.6163 0.4561 -0.3034 C 0 0 2 0 0 0 4.3764 0.2936 -1.6269 C 0 0 4.1635 -0.5743 0.7292 C 0 0 5.8816 0.1842 -1.5491 C 0 0 5.6877 -0.6177 0.8290 C 0 0 6.3234 -0.8663 -0.5350 C 0 0 2 0 0 0 2.0724 0.1818 -0.5064 C 0 0 2 0 0 0 1.5323 0.8785 -1.7862 C 0 0 1 0 0 0 3.7604 0.2404 -2.8206 C 0 0 2.2841 0.3622 -3.0232 C 0 0 1.2048 0.4841 0.7422 C 0 0 -0.3045 0.2935 0.5092 C 0 0 0.0260 0.6200 -1.9170 C 0 0 1 0 0 0 -0.8089 1.1002 -0.7011 C 0 0 1 0 0 0 -0.6991 1.2115 -3.1171 C 0 0 -2.1829 1.1339 -2.7287 C 0 0 -2.2347 0.7363 -1.2234 C 0 0 2 0 0 0 -3.5424 1.1920 -0.5118 C 0 0 1 0 0 0 -3.7001 0.6864 0.9395 C 0 0 -3.7107 -0.8399 1.0771 C 0 0 -3.9306 -1.2590 2.5350 C 0 0 -4.0407 -2.7831 2.7256 C 0 0 -4.4137 -3.0976 4.1766 C 0 0 -2.7481 -3.5134 2.3568 C 0 0 -0.6620 2.6100 -0.4186 C 0 0 3.8696 1.8902 0.2206 C 0 0 7.7413 -0.8122 -0.4153 O 0 0 1.7100 1.9575 -1.7202 H 0 0 -0.0929 -0.4739 -1.9996 H 0 0 -2.2843 -0.3633 -1.2328 H 0 0 1.9609 -0.9005 -0.6836 H 0 0 -3.8412 2.6982 -0.5289 C 0 0 6.0563 -1.8667 -0.8971 H 0 0 3.8157 -1.5816 0.4623 H 0 0 3.7616 -0.3642 1.7275 H 0 0 6.3205 -0.0615 -2.5249 H 0 0 6.3088 1.1606 -1.2873 H 0 0 5.9897 -1.4099 1.5253 H 0 0 6.0744 0.3126 1.2632 H 0 0 4.3510 0.1028 -3.7232 H 0 0 2.1005 1.0427 -3.8634 H 0 0 1.9038 -0.6220 -3.3238 H 0 0 1.3727 1.5070 1.0914 H 0 0 1.5032 -0.1734 1.5666 H 0 0 -0.4975 -0.7760 0.3586 H 0 0 -0.8328 0.5817 1.4227 H 0 0 -0.4997 0.6536 -4.0376 H 0 0 -0.4029 2.2525 -3.2894 H 0 0 -2.6589 2.0919 -2.9479 H 0 0 -2.7006 0.3770 -3.3295 H 0 0 -4.3593 0.7325 -1.0886 H 0 0 -4.6523 1.0641 1.3363 H 0 0 -2.9221 1.1197 1.5761 H 0 0 -2.7656 -1.2544 0.7210 H 0 0 -4.5078 -1.2575 0.4505 H 0 0 -4.8532 -0.7894 2.9001 H 0 0 -3.1126 -0.8668 3.1529 H 0 0 -4.8452 -3.1616 2.0822 H 0 0 -5.3591 -2.6164 4.4489 H 0 0 -3.6419 -2.7469 4.8704 H 0 0 -4.5359 -4.1762 4.3224 H 0 0 -1.8949 -3.1188 2.9189 H 0 0 -2.5267 -3.4194 1.2894 H 0 0 -2.8307 -4.5836 2.5759 H 0 0 -1.1101 3.2279 -1.2024 H 0 0 0.3802 2.9278 -0.3317 H 0 0 -1.1370 2.8705 0.5323 H 0 0 3.4079 2.6459 -0.4232 H 0 0 4.9365 2.1315 0.2742 H 0 0 3.4769 2.0259 1.2335 H 0 0 8.0067 -1.4889 0.2306 H 0 0 -3.7201 3.1462 -1.5166 H 0 0 -3.2256 3.2529 0.1822 H 0 0 -4.8839 2.8717 -0.2359 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 17 > 3.70168000000001 > 82.77133 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.7978 0.0784 -0.4220 C 0 0 2 0 0 0 4.5912 0.6437 -1.6083 C 0 0 4.3147 -1.3552 -0.0980 C 0 0 6.0934 0.4837 -1.5729 C 0 0 5.8357 -1.4717 -0.0087 C 0 0 6.5049 -0.9554 -1.2786 C 0 0 2 0 0 0 2.2587 -0.0173 -0.7723 C 0 0 2 0 0 0 1.7547 1.2713 -1.4795 C 0 0 1 0 0 0 4.0058 1.2558 -2.6524 C 0 0 2.5357 1.4948 -2.7842 C 0 0 1.3606 -0.4278 0.4227 C 0 0 -0.1444 -0.4327 0.1004 C 0 0 0.2521 1.1502 -1.7585 C 0 0 1 0 0 0 -0.6104 0.9090 -0.4926 C 0 0 1 0 0 0 -0.4431 2.3089 -2.4606 C 0 0 -1.9364 2.0556 -2.2030 C 0 0 -2.0200 0.9050 -1.1596 C 0 0 2 0 0 0 -3.3431 0.9013 -0.3420 C 0 0 1 0 0 0 -3.4703 -0.3741 0.5202 C 0 0 -4.8960 -0.6254 1.0266 C 0 0 -5.0699 -1.9977 1.6902 C 0 0 -4.1636 -2.2766 2.9043 C 0 0 -4.4376 -3.6849 3.4396 C 0 0 -4.3528 -1.2518 4.0231 C 0 0 -0.4695 2.0244 0.5647 C 0 0 4.0426 0.9988 0.7981 C 0 0 7.9196 -0.9992 -1.1215 O 0 0 1.9345 2.1390 -0.8352 H 0 0 0.1320 0.2771 -2.4227 H 0 0 -2.0681 -0.0196 -1.7593 H 0 0 2.1492 -0.8284 -1.5108 H 0 0 -3.6365 2.1522 0.4947 C 0 0 6.2428 -1.5972 -2.1287 H 0 0 3.9695 -2.0535 -0.8725 H 0 0 3.8888 -1.7095 0.8484 H 0 0 6.5560 0.7964 -2.5182 H 0 0 6.5174 1.1566 -0.8167 H 0 0 6.1167 -2.5196 0.1548 H 0 0 6.2152 -0.9298 0.8664 H 0 0 4.6186 1.6178 -3.4745 H 0 0 2.3773 2.5255 -3.1237 H 0 0 2.1581 0.8382 -3.5779 H 0 0 1.5259 0.2375 1.2751 H 0 0 1.6347 -1.4330 0.7622 H 0 0 -0.3524 -1.2504 -0.6015 H 0 0 -0.6895 -0.6669 1.0196 H 0 0 -0.2236 2.3346 -3.5327 H 0 0 -0.1401 3.2730 -2.0368 H 0 0 -2.4069 2.9835 -1.8702 H 0 0 -2.4425 1.7553 -3.1279 H 0 0 -4.1411 0.8558 -1.0980 H 0 0 -2.7981 -0.2957 1.3799 H 0 0 -3.1520 -1.2432 -0.0685 H 0 0 -5.5930 -0.5697 0.1811 H 0 0 -5.1967 0.1607 1.7271 H 0 0 -4.8956 -2.7727 0.9323 H 0 0 -6.1207 -2.0977 1.9924 H 0 0 -3.1150 -2.2481 2.5848 H 0 0 -4.2702 -4.4365 2.6608 H 0 0 -5.4704 -3.7836 3.7906 H 0 0 -3.7715 -3.9194 4.2768 H 0 0 -5.3994 -1.2005 4.3417 H 0 0 -4.0434 -0.2518 3.7044 H 0 0 -3.7465 -1.5148 4.8967 H 0 0 -0.8944 2.9753 0.2299 H 0 0 0.5709 2.2264 0.8328 H 0 0 -0.9710 1.7389 1.4945 H 0 0 3.6020 1.9907 0.6547 H 0 0 5.1086 1.1536 0.9953 H 0 0 3.6234 0.5742 1.7160 H 0 0 8.1653 -1.9218 -0.9367 H 0 0 -3.4034 3.0792 -0.0325 H 0 0 -3.0958 2.1500 1.4442 H 0 0 -4.7032 2.1999 0.7413 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 18 > 3.86685 > 82.9365 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.1569 0.5652 -0.6259 C 0 0 2 0 0 0 4.6888 0.8109 -2.0446 C 0 0 4.9927 -0.5664 0.0440 C 0 0 6.1869 0.9202 -2.2106 C 0 0 6.5054 -0.3966 -0.0892 C 0 0 6.9176 -0.2445 -1.5499 C 0 0 2 0 0 0 2.6445 0.1057 -0.6653 C 0 0 2 0 0 0 1.8105 0.9671 -1.6538 C 0 0 1 0 0 0 3.8850 0.9225 -3.1163 C 0 0 2.3922 0.8544 -3.0718 C 0 0 1.9783 -0.0025 0.7302 C 0 0 0.4849 -0.3717 0.6814 C 0 0 0.3487 0.5046 -1.6271 C 0 0 1 0 0 0 -0.3149 0.5793 -0.2274 C 0 0 1 0 0 0 -0.6440 1.2084 -2.5415 C 0 0 -2.0146 0.8038 -1.9784 C 0 0 -1.7492 0.1044 -0.6139 C 0 0 2 0 0 0 -2.9594 0.1727 0.3627 C 0 0 1 0 0 0 -2.7307 -0.7076 1.6112 C 0 0 -3.9698 -0.9695 2.4812 C 0 0 -5.0809 -1.7282 1.7486 C 0 0 -6.2031 -2.2180 2.6840 C 0 0 -7.1956 -3.0783 1.8981 C 0 0 -6.9426 -1.0629 3.3607 C 0 0 -0.3153 2.0003 0.3740 C 0 0 4.3274 1.8744 0.1815 C 0 0 8.3187 -0.0018 -1.6255 O 0 0 1.8637 2.0208 -1.3585 H 0 0 0.3550 -0.5525 -1.9438 H 0 0 -1.6566 -0.9675 -0.8568 H 0 0 2.6326 -0.9179 -1.0743 H 0 0 -3.4346 1.5725 0.7686 C 0 0 6.7088 -1.1716 -2.0977 H 0 0 4.7233 -1.5341 -0.4010 H 0 0 4.7496 -0.6397 1.1107 H 0 0 6.4746 0.9617 -3.2692 H 0 0 6.5364 1.8704 -1.7872 H 0 0 7.0140 -1.2650 0.3477 H 0 0 6.8515 0.4656 0.4938 H 0 0 4.3216 1.0759 -4.1003 H 0 0 1.9858 1.6639 -3.6902 H 0 0 2.0849 -0.0880 -3.5419 H 0 0 2.0806 0.9379 1.2796 H 0 0 2.4933 -0.7633 1.3276 H 0 0 0.3890 -1.4056 0.3260 H 0 0 0.0970 -0.3580 1.7041 H 0 0 -0.5369 0.8991 -3.5862 H 0 0 -0.5205 2.2965 -2.5034 H 0 0 -2.6484 1.6901 -1.9020 H 0 0 -2.5209 0.1083 -2.6580 H 0 0 -3.7897 -0.2698 -0.2040 H 0 0 -1.9833 -0.2308 2.2545 H 0 0 -2.3152 -1.6759 1.3056 H 0 0 -4.3509 -0.0216 2.8748 H 0 0 -3.6496 -1.5585 3.3499 H 0 0 -4.6403 -2.5957 1.2408 H 0 0 -5.5152 -1.0909 0.9693 H 0 0 -5.7601 -2.8474 3.4662 H 0 0 -6.6903 -3.9349 1.4394 H 0 0 -7.6777 -2.5019 1.1012 H 0 0 -7.9792 -3.4683 2.5563 H 0 0 -7.3476 -0.3634 2.6215 H 0 0 -6.2819 -0.5058 4.0317 H 0 0 -7.7766 -1.4366 3.9646 H 0 0 -0.9624 2.6882 -0.1783 H 0 0 0.6787 2.4547 0.3908 H 0 0 -0.6552 1.9779 1.4139 H 0 0 3.6754 2.6705 -0.1925 H 0 0 5.3517 2.2596 0.1385 H 0 0 4.1036 1.7271 1.2430 H 0 0 8.7692 -0.7527 -1.2023 H 0 0 -3.4562 2.2729 -0.0683 H 0 0 -2.8188 2.0036 1.5615 H 0 0 -4.4587 1.5263 1.1558 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 19 > 4.30127 > 83.37092 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3349 0.5299 -0.7935 C 0 0 2 0 0 0 4.6767 0.8009 -2.2649 C 0 0 5.2340 -0.6279 -0.2649 C 0 0 6.1410 0.8934 -2.6276 C 0 0 6.7180 -0.4746 -0.5954 C 0 0 6.9339 -0.2958 -2.0947 C 0 0 2 0 0 0 2.8237 0.0917 -0.6403 C 0 0 2 0 0 0 1.8789 0.9860 -1.4890 C 0 0 1 0 0 0 3.7390 0.9482 -3.2168 C 0 0 2.2645 0.8997 -2.9743 C 0 0 2.3472 -0.0376 0.8282 C 0 0 0.8539 -0.3805 0.9712 C 0 0 0.4258 0.5431 -1.2768 C 0 0 1 0 0 0 -0.0430 0.6047 0.1985 C 0 0 1 0 0 0 -0.6614 1.2816 -2.0404 C 0 0 -1.9486 0.9111 -1.2939 C 0 0 -1.5320 0.1715 0.0139 C 0 0 2 0 0 0 -2.5581 0.4054 1.1644 C 0 0 1 0 0 0 -3.9626 -0.1075 0.7372 C 0 0 -5.0911 0.1964 1.7352 C 0 0 -5.5893 -1.0199 2.5286 C 0 0 -6.2675 -2.1322 1.7027 C 0 0 -7.4918 -1.6324 0.9352 C 0 0 -6.6745 -3.2830 2.6284 C 0 0 0.0477 2.0199 0.8175 C 0 0 4.6331 1.8178 0.0114 C 0 0 8.3163 -0.0709 -2.3521 O 0 0 1.9871 2.0316 -1.1788 H 0 0 0.3683 -0.5081 -1.6073 H 0 0 -1.5387 -0.9065 -0.2096 H 0 0 2.7404 -0.9221 -1.0650 H 0 0 -2.1244 -0.2592 2.4738 C 0 0 6.6385 -1.2075 -2.6283 H 0 0 4.8923 -1.5814 -0.6903 H 0 0 5.1339 -0.7226 0.8229 H 0 0 6.2857 0.9554 -3.7141 H 0 0 6.5595 1.8288 -2.2349 H 0 0 7.2669 -1.3585 -0.2476 H 0 0 7.1520 0.3704 -0.0469 H 0 0 4.0426 1.1184 -4.2471 H 0 0 1.7929 1.7293 -3.5150 H 0 0 1.8814 -0.0269 -3.4196 H 0 0 2.5399 0.8875 1.3792 H 0 0 2.9221 -0.8209 1.3351 H 0 0 0.6910 -1.4030 0.6067 H 0 0 0.6121 -0.3928 2.0368 H 0 0 -0.7089 0.9760 -3.0906 H 0 0 -0.5036 2.3657 -2.0190 H 0 0 -2.5227 1.8212 -1.0857 H 0 0 -2.5759 0.2598 -1.9132 H 0 0 -2.6420 1.4845 1.3470 H 0 0 -3.9019 -1.1783 0.5170 H 0 0 -4.2437 0.3791 -0.2039 H 0 0 -5.9355 0.6348 1.1905 H 0 0 -4.7733 0.9745 2.4396 H 0 0 -6.2995 -0.6584 3.2841 H 0 0 -4.7502 -1.4546 3.0841 H 0 0 -5.5529 -2.5366 0.9772 H 0 0 -7.2098 -0.9117 0.1618 H 0 0 -8.2127 -1.1526 1.6057 H 0 0 -8.0000 -2.4621 0.4317 H 0 0 -7.4060 -2.9539 3.3744 H 0 0 -5.8037 -3.6823 3.1591 H 0 0 -7.1201 -4.1038 2.0563 H 0 0 -0.6188 2.7338 0.3233 H 0 0 1.0550 2.4410 0.7643 H 0 0 -0.2285 2.0037 1.8765 H 0 0 3.9492 2.6305 -0.2541 H 0 0 5.6481 2.1910 -0.1610 H 0 0 4.5520 1.6487 1.0900 H 0 0 8.8060 -0.8393 -2.0123 H 0 0 -1.2204 0.2018 2.8752 H 0 0 -1.9411 -1.3295 2.3348 H 0 0 -2.8778 -0.1425 3.2575 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 20 > 4.46242000000001 > 83.53207 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.9694 0.4225 -0.5911 C 0 0 2 0 0 0 4.4368 0.6046 -2.0419 C 0 0 4.7206 -0.7885 0.0386 C 0 0 5.9253 0.5552 -2.2985 C 0 0 6.2322 -0.7781 -0.1855 C 0 0 6.5698 -0.6761 -1.6695 C 0 0 2 0 0 0 2.4174 0.1260 -0.5349 C 0 0 2 0 0 0 1.6218 1.0687 -1.4800 C 0 0 1 0 0 0 3.5855 0.7949 -3.0647 C 0 0 2.0992 0.8863 -2.9295 C 0 0 1.8292 0.0919 0.8992 C 0 0 0.3049 -0.1182 0.9391 C 0 0 0.1218 0.7722 -1.3600 C 0 0 1 0 0 0 -0.4421 0.9152 0.0782 C 0 0 1 0 0 0 -0.8398 1.5879 -2.2132 C 0 0 -2.2087 1.3514 -1.5580 C 0 0 -1.9423 0.6020 -0.2189 C 0 0 2 0 0 0 -3.0804 0.8022 0.8218 C 0 0 1 0 0 0 -2.9807 -0.1080 2.0665 C 0 0 -2.9586 -1.6194 1.8074 C 0 0 -4.1423 -2.1780 1.0077 C 0 0 -5.5389 -1.8965 1.5931 C 0 0 -5.7127 -2.4869 2.9928 C 0 0 -6.6131 -2.4591 0.6579 C 0 0 -0.2413 2.3267 0.6696 C 0 0 4.3257 1.7092 0.1915 C 0 0 7.9815 -0.5807 -1.8302 O 0 0 1.8089 2.1117 -1.2016 H 0 0 -0.0099 -0.2777 -1.6733 H 0 0 -1.9836 -0.4647 -0.4870 H 0 0 2.2723 -0.8916 -0.9334 H 0 0 -3.3265 2.2411 1.2969 C 0 0 6.2338 -1.5789 -2.1941 H 0 0 4.3256 -1.7238 -0.3810 H 0 0 4.5354 -0.8329 1.1184 H 0 0 6.1510 0.5612 -3.3729 H 0 0 6.3968 1.4657 -1.9076 H 0 0 6.6732 -1.6927 0.2297 H 0 0 6.7003 0.0460 0.3669 H 0 0 3.9748 0.8965 -4.0749 H 0 0 1.7437 1.7308 -3.5321 H 0 0 1.6653 -0.0208 -3.3682 H 0 0 2.0636 1.0161 1.4353 H 0 0 2.2952 -0.7193 1.4700 H 0 0 0.0873 -1.1336 0.5858 H 0 0 -0.0244 -0.0712 1.9815 H 0 0 -0.8392 1.2658 -3.2594 H 0 0 -0.5858 2.6537 -2.1940 H 0 0 -2.7164 2.3101 -1.4274 H 0 0 -2.8468 0.7387 -2.2054 H 0 0 -4.0047 0.5230 0.2968 H 0 0 -3.8266 0.1099 2.7314 H 0 0 -2.0910 0.1614 2.6458 H 0 0 -2.9024 -2.1332 2.7748 H 0 0 -2.0353 -1.8911 1.2856 H 0 0 -4.0042 -3.2637 0.9170 H 0 0 -4.0962 -1.7873 -0.0162 H 0 0 -5.6950 -0.8132 1.6546 H 0 0 -5.0336 -2.0178 3.7109 H 0 0 -5.5209 -3.5652 2.9955 H 0 0 -6.7327 -2.3250 3.3581 H 0 0 -6.5241 -3.5463 0.5577 H 0 0 -6.5291 -2.0179 -0.3409 H 0 0 -7.6157 -2.2348 1.0372 H 0 0 -0.8516 3.0828 0.1672 H 0 0 0.7938 2.6723 0.6043 H 0 0 -0.4939 2.3374 1.7342 H 0 0 3.7402 2.5688 -0.1508 H 0 0 5.3804 1.9836 0.0836 H 0 0 4.1520 1.5903 1.2658 H 0 0 8.3763 -1.3732 -1.4281 H 0 0 -3.3370 2.9627 0.4778 H 0 0 -2.5928 2.5645 2.0384 H 0 0 -4.3068 2.3062 1.7847 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 21 > 4.75703 > 83.82668 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.1959 0.0356 -0.9751 C 0 0 2 0 0 0 4.4914 1.4720 -1.4283 C 0 0 4.8470 -0.9608 -1.9805 C 0 0 5.9122 1.7892 -1.8341 C 0 0 6.3031 -0.6488 -2.3234 C 0 0 6.4551 0.7785 -2.8395 C 0 0 2 0 0 0 2.6384 -0.2351 -0.9486 C 0 0 2 0 0 0 1.8641 0.9431 -0.2973 C 0 0 1 0 0 0 3.5489 2.4290 -1.4801 C 0 0 2.1203 2.2395 -1.0821 C 0 0 2.2435 -1.6047 -0.3418 C 0 0 0.7243 -1.8261 -0.2336 C 0 0 0.3666 0.6150 -0.2612 C 0 0 1 0 0 0 0.0228 -0.6791 0.5180 C 0 0 1 0 0 0 -0.5761 1.6594 0.3147 C 0 0 -1.8478 0.8690 0.6481 C 0 0 -1.5354 -0.6345 0.4061 C 0 0 2 0 0 0 -2.4063 -1.5726 1.2942 C 0 0 1 0 0 0 -3.9213 -1.4385 0.9587 C 0 0 -4.6710 -0.4526 1.8656 C 0 0 -6.1845 -0.4175 1.6029 C 0 0 -6.6970 0.6297 0.5931 C 0 0 -6.1284 0.4518 -0.8116 C 0 0 -6.4741 2.0632 1.0794 C 0 0 0.4714 -0.6494 1.9986 C 0 0 4.8269 -0.1633 0.4241 C 0 0 7.8332 1.0582 -3.0641 O 0 0 2.2243 1.0978 0.7262 H 0 0 0.0539 0.4717 -1.3097 H 0 0 -1.7926 -0.8543 -0.6417 H 0 0 2.3028 -0.2727 -1.9980 H 0 0 -2.0164 -3.0473 1.1309 C 0 0 5.9308 0.8898 -3.7966 H 0 0 4.2745 -0.9625 -2.9181 H 0 0 4.7996 -1.9838 -1.5887 H 0 0 5.9945 2.7952 -2.2660 H 0 0 6.5530 1.8129 -0.9436 H 0 0 6.6629 -1.3544 -3.0824 H 0 0 6.9492 -0.8068 -1.4511 H 0 0 3.8136 3.4241 -1.8297 H 0 0 1.8105 3.0953 -0.4703 H 0 0 1.5113 2.2653 -1.9944 H 0 0 2.6778 -1.7246 0.6549 H 0 0 2.6581 -2.4130 -0.9550 H 0 0 0.3090 -1.9226 -1.2451 H 0 0 0.5607 -2.7879 0.2587 H 0 0 -0.7834 2.4632 -0.3993 H 0 0 -0.1635 2.1199 1.2194 H 0 0 -2.1143 1.0638 1.6923 H 0 0 -2.6838 1.1956 0.0206 H 0 0 -2.2569 -1.3145 2.3500 H 0 0 -4.4116 -2.4136 1.0761 H 0 0 -4.0437 -1.1722 -0.0951 H 0 0 -4.2510 0.5511 1.8016 H 0 0 -4.5235 -0.7813 2.9027 H 0 0 -6.6818 -0.2156 2.5614 H 0 0 -6.5310 -1.4124 1.2957 H 0 0 -7.7834 0.4829 0.5216 H 0 0 -6.2497 -0.5802 -1.1560 H 0 0 -5.0671 0.7136 -0.8554 H 0 0 -6.6532 1.1014 -1.5209 H 0 0 -5.4131 2.3303 1.0970 H 0 0 -6.8789 2.2012 2.0874 H 0 0 -6.9813 2.7745 0.4182 H 0 0 -0.0360 0.1314 2.5736 H 0 0 1.5445 -0.4741 2.1112 H 0 0 0.2564 -1.6021 2.4928 H 0 0 4.3247 0.4413 1.1863 H 0 0 5.8855 0.1164 0.4473 H 0 0 4.7833 -1.2099 0.7424 H 0 0 8.1623 0.4092 -3.7092 H 0 0 -1.0369 -3.2522 1.5668 H 0 0 -2.0060 -3.3433 0.0770 H 0 0 -2.7191 -3.7018 1.6591 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 22 > 6.06128000000001 > 85.13093 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.9732 0.0471 -0.6534 C 0 0 2 0 0 0 4.4675 1.4484 -1.0394 C 0 0 4.8811 -1.0208 -1.3336 C 0 0 5.9548 1.7033 -0.9537 C 0 0 6.3794 -0.7675 -1.1747 C 0 0 6.7596 0.6239 -1.6709 C 0 0 2 0 0 0 2.4878 -0.1795 -1.1463 C 0 0 2 0 0 0 1.5924 1.0568 -0.8411 C 0 0 1 0 0 0 3.6409 2.4281 -1.4448 C 0 0 2.1542 2.3026 -1.5430 C 0 0 1.8569 -1.5157 -0.6663 C 0 0 0.3779 -1.6852 -1.0555 C 0 0 0.1587 0.7745 -1.3011 C 0 0 1 0 0 0 -0.4621 -0.4710 -0.6335 C 0 0 1 0 0 0 -0.9025 1.8566 -1.1174 C 0 0 -2.2437 1.0947 -1.1694 C 0 0 -1.8819 -0.4078 -1.2689 C 0 0 2 0 0 0 -2.9095 -1.4759 -0.7902 C 0 0 1 0 0 0 -4.2156 -0.9549 -0.1523 C 0 0 -4.0671 -0.5900 1.3298 C 0 0 -5.3998 -0.1126 1.9177 C 0 0 -5.3484 0.3128 3.3979 C 0 0 -4.4485 1.5282 3.6235 C 0 0 -4.9370 -0.8342 4.3206 C 0 0 -0.5190 -0.3751 0.9107 C 0 0 4.0838 -0.0909 0.8841 C 0 0 8.1437 0.8534 -1.4267 O 0 0 1.5939 1.2542 0.2369 H 0 0 0.2145 0.5896 -2.3873 H 0 0 -1.7358 -0.5828 -2.3473 H 0 0 2.5250 -0.2570 -2.2454 H 0 0 -3.2863 -2.3693 -1.9894 C 0 0 6.5946 0.6955 -2.7530 H 0 0 4.6594 -1.0599 -2.4090 H 0 0 4.6592 -2.0188 -0.9370 H 0 0 6.2227 2.6812 -1.3747 H 0 0 6.2585 1.7583 0.0994 H 0 0 6.9433 -1.5242 -1.7340 H 0 0 6.6852 -0.8931 -0.1287 H 0 0 4.0523 3.3949 -1.7254 H 0 0 1.6960 3.1971 -1.1038 H 0 0 1.8868 2.3003 -2.6070 H 0 0 1.9392 -1.6132 0.4197 H 0 0 2.4143 -2.3589 -1.0898 H 0 0 0.3173 -1.8274 -2.1423 H 0 0 -0.0147 -2.6031 -0.6024 H 0 0 -0.8481 2.6164 -1.9038 H 0 0 -0.7924 2.3690 -0.1550 H 0 0 -2.8227 1.3501 -0.2804 H 0 0 -2.8344 1.4026 -2.0394 H 0 0 -2.4270 -2.1509 -0.0741 H 0 0 -4.9816 -1.7398 -0.2130 H 0 0 -4.6134 -0.1086 -0.7241 H 0 0 -3.3149 0.1890 1.4542 H 0 0 -3.7140 -1.4712 1.8769 H 0 0 -6.1434 -0.9129 1.8095 H 0 0 -5.7702 0.7330 1.3238 H 0 0 -6.3688 0.6072 3.6774 H 0 0 -4.7239 2.3478 2.9517 H 0 0 -3.3925 1.2908 3.4598 H 0 0 -4.5484 1.8926 4.6517 H 0 0 -3.8923 -1.1242 4.1696 H 0 0 -5.5655 -1.7148 4.1523 H 0 0 -5.0489 -0.5403 5.3700 H 0 0 -1.0915 0.4900 1.2554 H 0 0 0.4717 -0.2828 1.3640 H 0 0 -0.9763 -1.2690 1.3464 H 0 0 3.3813 0.5689 1.4036 H 0 0 5.0836 0.1607 1.2537 H 0 0 3.8884 -1.1162 1.2139 H 0 0 8.6423 0.1603 -1.8921 H 0 0 -2.3932 -2.8154 -2.4405 H 0 0 -3.8120 -1.7952 -2.7603 H 0 0 -3.9372 -3.1927 -1.6756 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 23 > 6.52342 > 85.59307 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.9451 0.4484 -0.5384 C 0 0 2 0 0 0 4.5983 0.5109 -1.9261 C 0 0 4.6224 -0.6818 0.2931 C 0 0 6.1082 0.4769 -1.9802 C 0 0 6.1500 -0.6527 0.2692 C 0 0 6.6805 -0.6755 -1.1607 C 0 0 2 0 0 0 2.4032 0.1192 -0.6578 C 0 0 2 0 0 0 1.7273 0.9514 -1.7828 C 0 0 1 0 0 0 3.8874 0.5862 -3.0646 C 0 0 2.3952 0.6506 -3.1339 C 0 0 1.6314 0.2025 0.6842 C 0 0 0.1169 -0.0350 0.5488 C 0 0 0.2298 0.6262 -1.8318 C 0 0 1 0 0 0 -0.5201 0.8929 -0.5012 C 0 0 1 0 0 0 -0.6241 1.3263 -2.8800 C 0 0 -2.0639 1.1052 -2.3917 C 0 0 -1.9625 0.5139 -0.9565 C 0 0 2 0 0 0 -3.2204 0.7767 -0.0796 C 0 0 1 0 0 0 -3.1462 0.0112 1.2608 C 0 0 -4.5073 -0.1259 1.9590 C 0 0 -4.4390 -0.9684 3.2416 C 0 0 -4.7879 -2.4650 3.1096 C 0 0 -3.8777 -3.2178 2.1432 C 0 0 -6.2561 -2.6860 2.7392 C 0 0 -0.4263 2.3590 -0.0293 C 0 0 4.1780 1.8089 0.1619 C 0 0 8.0996 -0.5582 -1.1428 O 0 0 1.8603 2.0199 -1.5804 H 0 0 0.1565 -0.4525 -2.0527 H 0 0 -1.9559 -0.5797 -1.1001 H 0 0 2.3250 -0.9339 -0.9742 H 0 0 -3.5984 2.2442 0.1540 C 0 0 6.4301 -1.6304 -1.6391 H 0 0 4.2994 -1.6607 -0.0868 H 0 0 4.2960 -0.6343 1.3388 H 0 0 6.4743 0.3917 -3.0117 H 0 0 6.5115 1.4309 -1.6175 H 0 0 6.5445 -1.5148 0.8213 H 0 0 6.5291 0.2294 0.7997 H 0 0 4.4056 0.6063 -4.0204 H 0 0 2.1108 1.4273 -3.8541 H 0 0 2.0360 -0.3036 -3.5389 H 0 0 1.7840 1.1773 1.1564 H 0 0 2.0270 -0.5418 1.3845 H 0 0 -0.0523 -1.0853 0.2790 H 0 0 -0.3417 0.1105 1.5315 H 0 0 -0.4755 0.9093 -3.8812 H 0 0 -0.3972 2.3972 -2.9297 H 0 0 -2.6090 2.0503 -2.4405 H 0 0 -2.5897 0.4005 -3.0465 H 0 0 -4.0554 0.3421 -0.6492 H 0 0 -2.4590 0.5261 1.9415 H 0 0 -2.7310 -0.9843 1.0793 H 0 0 -5.2525 -0.5229 1.2632 H 0 0 -4.8498 0.8760 2.2442 H 0 0 -5.1402 -0.5319 3.9658 H 0 0 -3.4452 -0.8699 3.6967 H 0 0 -4.6403 -2.9073 4.1042 H 0 0 -2.8241 -3.0584 2.3944 H 0 0 -4.0411 -2.9065 1.1067 H 0 0 -4.0706 -4.2950 2.1958 H 0 0 -6.4785 -2.3477 1.7227 H 0 0 -6.9176 -2.1525 3.4297 H 0 0 -6.5085 -3.7507 2.7946 H 0 0 -0.9647 3.0464 -0.6886 H 0 0 0.6031 2.7227 0.0252 H 0 0 -0.8384 2.4659 0.9789 H 0 0 3.6285 2.6184 -0.3293 H 0 0 5.2336 2.1008 0.1644 H 0 0 3.8690 1.7812 1.2118 H 0 0 8.4482 -1.3007 -0.6205 H 0 0 -3.5156 2.8526 -0.7484 H 0 0 -2.9935 2.7071 0.9372 H 0 0 -4.6425 2.3190 0.4779 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 24 > 7.09458000000001 > 86.16423 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3118 0.2429 -0.8035 C 0 0 2 0 0 0 4.6885 1.3237 -1.8261 C 0 0 5.1316 -1.0485 -1.0996 C 0 0 6.1601 1.5322 -2.0997 C 0 0 6.6264 -0.8119 -1.3107 C 0 0 6.8723 0.2189 -2.4077 C 0 0 2 0 0 0 2.7746 -0.1131 -0.9042 C 0 0 2 0 0 0 1.8976 1.1639 -1.0195 C 0 0 1 0 0 0 3.7737 2.0665 -2.4730 C 0 0 2.2961 1.9662 -2.2683 C 0 0 2.2725 -1.0733 0.2037 C 0 0 0.7595 -1.3484 0.1514 C 0 0 0.4175 0.7664 -1.0778 C 0 0 1 0 0 0 -0.0642 -0.0479 0.1479 C 0 0 1 0 0 0 -0.6140 1.8759 -1.2112 C 0 0 -1.9306 1.2061 -0.7965 C 0 0 -1.5728 -0.1986 -0.2235 C 0 0 2 0 0 0 -2.5893 -0.6547 0.8618 C 0 0 1 0 0 0 -4.0284 -0.7506 0.2762 C 0 0 -5.0260 0.2176 0.9306 C 0 0 -5.3560 -0.0831 2.4002 C 0 0 -6.6011 -0.9534 2.6696 C 0 0 -6.5262 -2.3358 2.0277 C 0 0 -7.8988 -0.2491 2.2677 C 0 0 0.1038 0.6996 1.4926 C 0 0 4.6778 0.7699 0.6049 C 0 0 8.2689 0.4748 -2.5150 O 0 0 2.0656 1.8045 -0.1462 H 0 0 0.2996 0.1328 -1.9735 H 0 0 -1.6410 -0.9164 -1.0556 H 0 0 2.6349 -0.6607 -1.8506 H 0 0 -2.2207 -2.0076 1.4798 C 0 0 6.5285 -0.1713 -3.3736 H 0 0 4.7380 -1.5339 -2.0033 H 0 0 5.0118 -1.7721 -0.2845 H 0 0 6.3220 2.2255 -2.9355 H 0 0 6.6300 2.0193 -1.2358 H 0 0 7.1157 -1.7567 -1.5776 H 0 0 7.1041 -0.4920 -0.3764 H 0 0 4.1003 2.8038 -3.2025 H 0 0 1.8835 2.9793 -2.1894 H 0 0 1.8622 1.5171 -3.1704 H 0 0 2.5143 -0.6784 1.1947 H 0 0 2.7923 -2.0346 0.1223 H 0 0 0.5395 -1.9360 -0.7491 H 0 0 0.5008 -1.9827 1.0033 H 0 0 -0.6707 2.2656 -2.2328 H 0 0 -0.3870 2.7186 -0.5487 H 0 0 -2.4395 1.8334 -0.0566 H 0 0 -2.5983 1.1090 -1.6597 H 0 0 -2.5832 0.0862 1.6704 H 0 0 -4.4085 -1.7744 0.3504 H 0 0 -4.0164 -0.5345 -0.7987 H 0 0 -5.9400 0.2422 0.3286 H 0 0 -4.6050 1.2290 0.8736 H 0 0 -5.5141 0.8782 2.9076 H 0 0 -4.4935 -0.5375 2.9002 H 0 0 -6.6449 -1.1034 3.7570 H 0 0 -5.5948 -2.8430 2.2981 H 0 0 -6.5903 -2.2802 0.9367 H 0 0 -7.3560 -2.9629 2.3722 H 0 0 -7.9810 -0.1268 1.1836 H 0 0 -7.9646 0.7415 2.7295 H 0 0 -8.7672 -0.8281 2.6006 H 0 0 -0.5133 1.6019 1.5481 H 0 0 1.1350 1.0122 1.6767 H 0 0 -0.1842 0.0616 2.3342 H 0 0 4.0488 1.6167 0.8983 H 0 0 5.7162 1.1131 0.6642 H 0 0 4.5721 -0.0079 1.3680 H 0 0 8.7071 -0.3706 -2.7126 H 0 0 -1.3336 -1.9298 2.1115 H 0 0 -2.0375 -2.7618 0.7074 H 0 0 -3.0235 -2.3766 2.1273 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 25 > 7.21268000000001 > 86.28233 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.9527 0.6458 -0.4856 C 0 0 2 0 0 0 4.5119 0.7254 -1.9128 C 0 0 4.7521 -0.4242 0.3168 C 0 0 6.0145 0.7844 -2.0630 C 0 0 6.2700 -0.3003 0.1938 C 0 0 6.7083 -0.3165 -1.2671 C 0 0 2 0 0 0 2.4312 0.2166 -0.5024 C 0 0 2 0 0 0 1.6323 0.9838 -1.5922 C 0 0 1 0 0 0 3.7273 0.7370 -3.0045 C 0 0 2.2328 0.7065 -2.9794 C 0 0 1.7415 0.2740 0.8846 C 0 0 0.2412 -0.0668 0.8495 C 0 0 0.1599 0.5581 -1.5420 C 0 0 1 0 0 0 -0.5229 0.7968 -0.1703 C 0 0 1 0 0 0 -0.8031 1.1798 -2.5437 C 0 0 -2.1910 0.8673 -1.9640 C 0 0 -1.9611 0.3124 -0.5287 C 0 0 2 0 0 0 -3.1819 0.5063 0.4168 C 0 0 1 0 0 0 -2.9791 -0.2294 1.7593 C 0 0 -4.2332 -0.4032 2.6229 C 0 0 -5.4233 -1.1462 2.0021 C 0 0 -5.2576 -2.6375 1.6434 C 0 0 -4.5512 -3.4470 2.7292 C 0 0 -4.6011 -2.8657 0.2823 C 0 0 -0.5018 2.2740 0.2749 C 0 0 4.1404 2.0305 0.1798 C 0 0 8.1156 -0.1130 -1.3433 O 0 0 1.7054 2.0619 -1.4111 H 0 0 0.1470 -0.5269 -1.7431 H 0 0 -1.8874 -0.7807 -0.6556 H 0 0 2.4023 -0.8447 -0.7990 H 0 0 -3.6417 1.9490 0.6576 C 0 0 6.4869 -1.2932 -1.7148 H 0 0 4.4684 -1.4284 -0.0268 H 0 0 4.4905 -0.3775 1.3807 H 0 0 6.3195 0.7049 -3.1146 H 0 0 6.3789 1.7674 -1.7387 H 0 0 6.7526 -1.1258 0.7318 H 0 0 6.6254 0.6134 0.6856 H 0 0 4.1823 0.7737 -3.9915 H 0 0 1.8550 1.4533 -3.6881 H 0 0 1.9106 -0.2742 -3.3511 H 0 0 1.8571 1.2658 1.3313 H 0 0 2.2296 -0.4286 1.5694 H 0 0 0.1273 -1.1308 0.6057 H 0 0 -0.1623 0.0654 1.8577 H 0 0 -0.6873 0.7576 -3.5471 H 0 0 -0.6555 2.2629 -2.6205 H 0 0 -2.8045 1.7705 -1.9928 H 0 0 -2.7039 0.1145 -2.5740 H 0 0 -4.0127 0.0179 -0.1083 H 0 0 -2.2570 0.3332 2.3625 H 0 0 -2.5262 -1.2108 1.5889 H 0 0 -4.5836 0.5886 2.9348 H 0 0 -3.9418 -0.9040 3.5543 H 0 0 -5.7970 -0.5961 1.1306 H 0 0 -6.2349 -1.0889 2.7415 H 0 0 -6.2763 -3.0410 1.5566 H 0 0 -5.0325 -3.2982 3.7014 H 0 0 -3.4960 -3.1715 2.8212 H 0 0 -4.5930 -4.5171 2.4984 H 0 0 -3.5389 -2.6140 0.2832 H 0 0 -5.0955 -2.2748 -0.4956 H 0 0 -4.6822 -3.9199 -0.0054 H 0 0 -1.1273 2.9108 -0.3578 H 0 0 0.5012 2.7083 0.2582 H 0 0 -0.8561 2.3702 1.3058 H 0 0 3.5100 2.7945 -0.2867 H 0 0 5.1730 2.3889 0.1115 H 0 0 3.8997 2.0020 1.2474 H 0 0 8.5422 -0.8237 -0.8348 H 0 0 -3.6555 2.5477 -0.2549 H 0 0 -3.0219 2.4628 1.3962 H 0 0 -4.6663 1.9587 1.0461 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 26 > 7.36778000000001 > 86.43743 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.1129 0.1188 -1.3151 C 0 0 2 0 0 0 4.3213 1.4858 -1.9685 C 0 0 4.6789 -0.9594 -2.2720 C 0 0 5.4434 1.6550 -2.9724 C 0 0 6.1661 -0.7840 -2.6086 C 0 0 6.5988 0.6664 -2.8434 C 0 0 2 0 0 0 2.5662 -0.1064 -1.0922 C 0 0 2 0 0 0 1.9418 1.0784 -0.2958 C 0 0 1 0 0 0 3.4531 2.4995 -1.7953 C 0 0 2.1765 2.4164 -1.0172 C 0 0 2.1988 -1.4787 -0.4740 C 0 0 0.6982 -1.6431 -0.1701 C 0 0 0.4472 0.8151 -0.0790 C 0 0 1 0 0 0 0.1509 -0.4937 0.6945 C 0 0 1 0 0 0 -0.3649 1.8697 0.6574 C 0 0 -1.6311 1.1214 1.0947 C 0 0 -1.4043 -0.3868 0.7839 C 0 0 2 0 0 0 -2.1726 -1.3082 1.7698 C 0 0 1 0 0 0 -3.6936 -1.0018 1.8269 C 0 0 -4.4431 -1.1676 0.4997 C 0 0 -5.9676 -1.0665 0.6483 C 0 0 -6.5040 0.2629 1.2116 C 0 0 -8.0288 0.1920 1.3369 C 0 0 -6.1135 1.4625 0.3482 C 0 0 0.7851 -0.5420 2.1057 C 0 0 4.8778 0.0692 0.0307 C 0 0 7.4604 1.1074 -1.7944 O 0 0 2.4223 1.1551 0.6848 H 0 0 -0.0036 0.7285 -1.0822 H 0 0 -1.8004 -0.5752 -0.2246 H 0 0 2.0942 -0.0994 -2.0885 H 0 0 -1.9526 -2.7973 1.4852 C 0 0 7.2013 0.7153 -3.7585 H 0 0 4.1069 -0.9500 -3.2104 H 0 0 4.5526 -1.9630 -1.8500 H 0 0 5.0035 1.5268 -3.9708 H 0 0 5.8368 2.6782 -2.9165 H 0 0 6.3680 -1.3671 -3.5162 H 0 0 6.7729 -1.2407 -1.8170 H 0 0 3.6223 3.4386 -2.3180 H 0 0 2.1499 3.2324 -0.2851 H 0 0 1.3593 2.6063 -1.7249 H 0 0 2.7637 -1.6504 0.4468 H 0 0 2.4844 -2.2822 -1.1621 H 0 0 0.1506 -1.6921 -1.1202 H 0 0 0.5545 -2.6111 0.3179 H 0 0 -0.6088 2.7236 0.0172 H 0 0 0.1733 2.2553 1.5306 H 0 0 -1.8059 1.2985 2.1621 H 0 0 -2.5061 1.4946 0.5519 H 0 0 -1.7972 -1.1191 2.7842 H 0 0 -3.8365 0.0179 2.2012 H 0 0 -4.1511 -1.6591 2.5781 H 0 0 -4.2212 -2.1514 0.0709 H 0 0 -4.0959 -0.4287 -0.2295 H 0 0 -6.3067 -1.8882 1.2927 H 0 0 -6.4166 -1.2472 -0.3372 H 0 0 -6.1013 0.4171 2.2195 H 0 0 -8.3279 -0.6402 1.9830 H 0 0 -8.5026 0.0506 0.3595 H 0 0 -8.4263 1.1133 1.7759 H 0 0 -6.4474 1.3323 -0.6868 H 0 0 -5.0302 1.6124 0.3411 H 0 0 -6.5647 2.3826 0.7351 H 0 0 0.3882 0.2333 2.7685 H 0 0 1.8706 -0.4151 2.0868 H 0 0 0.5932 -1.5067 2.5868 H 0 0 4.8135 -0.9213 0.4920 H 0 0 4.5018 0.8003 0.7523 H 0 0 5.9422 0.2862 -0.0798 H 0 0 8.2261 0.5083 -1.7720 H 0 0 -0.9523 -3.1123 1.7925 H 0 0 -2.0748 -3.0298 0.4227 H 0 0 -2.6577 -3.4159 2.0511 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 27 > 7.94673 > 87.01638 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3812 0.1260 -1.1582 C 0 0 2 0 0 0 4.6984 1.2224 -2.1761 C 0 0 5.1238 -1.1608 -1.5956 C 0 0 5.9879 1.1378 -2.9670 C 0 0 6.6464 -1.0023 -1.7061 C 0 0 7.1054 0.3226 -2.3224 C 0 0 2 0 0 0 2.8218 -0.1209 -1.1474 C 0 0 2 0 0 0 2.0497 1.2103 -0.9060 C 0 0 1 0 0 0 3.8053 2.1759 -2.4995 C 0 0 2.4058 2.2590 -1.9735 C 0 0 2.3552 -1.2418 -0.1862 C 0 0 0.8256 -1.4039 -0.1157 C 0 0 0.5427 0.9279 -0.8803 C 0 0 1 0 0 0 0.1132 -0.0798 0.2164 C 0 0 1 0 0 0 -0.3983 2.1056 -0.6858 C 0 0 -1.7222 1.4506 -0.2739 C 0 0 -1.4326 -0.0582 -0.0075 C 0 0 2 0 0 0 -2.3819 -0.6496 1.0783 C 0 0 1 0 0 0 -3.8622 -0.5041 0.6304 C 0 0 -4.8866 -0.8995 1.7030 C 0 0 -6.3118 -0.5474 1.2596 C 0 0 -7.3975 -1.0478 2.2305 C 0 0 -8.7843 -0.7803 1.6404 C 0 0 -7.2905 -0.3997 3.6116 C 0 0 0.4685 0.3754 1.6524 C 0 0 4.8810 0.5614 0.2415 C 0 0 7.7526 1.1330 -1.3416 O 0 0 2.3367 1.6303 0.0632 H 0 0 0.2890 0.4928 -1.8620 H 0 0 -1.6404 -0.5964 -0.9451 H 0 0 2.5449 -0.4671 -2.1568 H 0 0 -2.0627 -2.1150 1.3902 C 0 0 7.8682 0.1168 -3.0830 H 0 0 4.7373 -1.4909 -2.5701 H 0 0 4.9278 -1.9828 -0.8975 H 0 0 5.7443 0.6682 -3.9297 H 0 0 6.3567 2.1495 -3.1800 H 0 0 7.0182 -1.8299 -2.3237 H 0 0 7.0976 -1.1402 -0.7157 H 0 0 4.0627 2.9072 -3.2628 H 0 0 2.2360 3.2629 -1.5661 H 0 0 1.7349 2.1551 -2.8360 H 0 0 2.7359 -1.0669 0.8243 H 0 0 2.7726 -2.2023 -0.5084 H 0 0 0.4685 -1.7904 -1.0791 H 0 0 0.6036 -2.1760 0.6253 H 0 0 -0.5146 2.6976 -1.5992 H 0 0 -0.0424 2.7801 0.1010 H 0 0 -2.1173 1.9560 0.6148 H 0 0 -2.4653 1.5575 -1.0723 H 0 0 -2.2595 -0.0741 2.0048 H 0 0 -4.0322 -1.1043 -0.2727 H 0 0 -4.0612 0.5375 0.3552 H 0 0 -4.6452 -0.3798 2.6364 H 0 0 -4.8367 -1.9755 1.8975 H 0 0 -6.4909 -0.9900 0.2712 H 0 0 -6.3970 0.5400 1.1370 H 0 0 -7.2882 -2.1330 2.3514 H 0 0 -8.8955 -1.2726 0.6684 H 0 0 -8.9564 0.2922 1.4994 H 0 0 -9.5691 -1.1660 2.2997 H 0 0 -7.3256 0.6927 3.5415 H 0 0 -6.3593 -0.6804 4.1126 H 0 0 -8.1145 -0.7232 4.2569 H 0 0 -0.0545 1.2929 1.9401 H 0 0 1.5366 0.5666 1.7837 H 0 0 0.1976 -0.3911 2.3853 H 0 0 4.7399 -0.2320 0.9821 H 0 0 4.3702 1.4567 0.6077 H 0 0 5.9455 0.8045 0.2534 H 0 0 8.5037 0.6250 -0.9904 H 0 0 -1.0893 -2.2160 1.8731 H 0 0 -2.0678 -2.7246 0.4808 H 0 0 -2.7787 -2.5500 2.0924 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 28 > 8.20483 > 87.27448 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.1727 0.1488 -0.7720 C 0 0 2 0 0 0 4.6101 1.4059 -1.5370 C 0 0 4.9965 -1.0714 -1.2815 C 0 0 6.0956 1.6387 -1.6895 C 0 0 6.5020 -0.8243 -1.3666 C 0 0 6.8131 0.4014 -2.2197 C 0 0 2 0 0 0 2.6396 -0.1520 -1.0161 C 0 0 2 0 0 0 1.7822 1.1431 -0.9148 C 0 0 1 0 0 0 3.7363 2.2798 -2.0664 C 0 0 2.2493 2.1685 -1.9590 C 0 0 2.0766 -1.3171 -0.1563 C 0 0 0.5617 -1.5380 -0.3141 C 0 0 0.3050 0.7932 -1.1200 C 0 0 1 0 0 0 -0.2284 -0.2365 -0.0999 C 0 0 1 0 0 0 -0.7306 1.9134 -1.0871 C 0 0 -2.0678 1.1920 -0.8223 C 0 0 -1.7124 -0.2943 -0.5682 C 0 0 2 0 0 0 -2.7193 -1.1311 0.2758 C 0 0 1 0 0 0 -3.3975 -0.3617 1.4346 C 0 0 -4.0800 -1.2347 2.4961 C 0 0 -5.5610 -1.5937 2.3067 C 0 0 -6.6132 -0.4642 2.2843 C 0 0 -6.8882 0.0750 0.8796 C 0 0 -6.3212 0.6727 3.2607 C 0 0 -0.0928 0.2206 1.3691 C 0 0 4.4700 0.3766 0.7297 C 0 0 8.2153 0.6488 -2.2027 O 0 0 1.9135 1.5945 0.0751 H 0 0 0.2318 0.3478 -2.1269 H 0 0 -1.6822 -0.7664 -1.5632 H 0 0 2.5441 -0.4923 -2.0603 H 0 0 -3.7790 -1.7232 -0.6663 C 0 0 6.5182 0.2194 -3.2604 H 0 0 4.6464 -1.3584 -2.2825 H 0 0 4.8289 -1.9414 -0.6354 H 0 0 6.3063 2.4825 -2.3594 H 0 0 6.5232 1.9342 -0.7230 H 0 0 6.9971 -1.7050 -1.7942 H 0 0 6.9329 -0.7075 -0.3647 H 0 0 4.1067 3.1420 -2.6158 H 0 0 1.8407 3.1530 -1.7010 H 0 0 1.8588 1.9143 -2.9523 H 0 0 2.2902 -1.1522 0.9035 H 0 0 2.5824 -2.2512 -0.4260 H 0 0 0.3705 -1.9361 -1.3191 H 0 0 0.2322 -2.3103 0.3909 H 0 0 -0.7606 2.4692 -2.0299 H 0 0 -0.5196 2.6313 -0.2866 H 0 0 -2.5598 1.6714 0.0281 H 0 0 -2.7411 1.2821 -1.6817 H 0 0 -2.1653 -1.9789 0.6977 H 0 0 -4.0898 0.3850 1.0455 H 0 0 -2.6329 0.2078 1.9690 H 0 0 -3.9836 -0.7226 3.4623 H 0 0 -3.5118 -2.1664 2.6132 H 0 0 -5.8181 -2.2372 3.1609 H 0 0 -5.6950 -2.2348 1.4315 H 0 0 -7.5556 -0.9272 2.6102 H 0 0 -7.0798 -0.7420 0.1763 H 0 0 -6.0650 0.6760 0.4893 H 0 0 -7.7775 0.7153 0.8882 H 0 0 -5.4370 1.2465 2.9663 H 0 0 -6.1606 0.2853 4.2722 H 0 0 -7.1660 1.3687 3.3032 H 0 0 -0.6402 1.1458 1.5714 H 0 0 0.9437 0.4108 1.6604 H 0 0 -0.4690 -0.5507 2.0500 H 0 0 3.8322 1.1574 1.1567 H 0 0 5.5060 0.6843 0.9071 H 0 0 4.3214 -0.5365 1.3149 H 0 0 8.6572 -0.1465 -2.5463 H 0 0 -3.3136 -2.2148 -1.5279 H 0 0 -4.4558 -0.9499 -1.0435 H 0 0 -4.3692 -2.4926 -0.1653 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 29 > 10.69822 > 89.76787 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.0346 0.1415 -0.6745 C 0 0 2 0 0 0 4.4599 1.4799 -1.2947 C 0 0 4.9543 -0.9894 -1.2246 C 0 0 5.9383 1.7929 -1.3116 C 0 0 6.4475 -0.6684 -1.1736 C 0 0 6.7558 0.6423 -1.8902 C 0 0 2 0 0 0 2.5399 -0.2054 -1.0562 C 0 0 2 0 0 0 1.6135 1.0372 -0.9129 C 0 0 1 0 0 0 3.5827 2.3556 -1.8158 C 0 0 2.0996 2.1666 -1.8343 C 0 0 1.9758 -1.4607 -0.3354 C 0 0 0.4995 -1.7495 -0.6575 C 0 0 0.1711 0.6433 -1.2506 C 0 0 1 0 0 0 -0.3824 -0.5231 -0.3922 C 0 0 1 0 0 0 -0.9246 1.7045 -1.1586 C 0 0 -2.2359 0.8911 -1.1014 C 0 0 -1.8080 -0.5961 -1.0111 C 0 0 2 0 0 0 -2.8601 -1.6459 -0.5608 C 0 0 1 0 0 0 -3.0984 -1.9305 0.9353 C 0 0 -3.6954 -0.8163 1.8013 C 0 0 -5.2200 -0.9147 1.9436 C 0 0 -5.8792 0.2269 2.7427 C 0 0 -5.7485 1.5772 2.0368 C 0 0 -5.3563 0.3190 4.1757 C 0 0 -0.3803 -0.1802 1.1176 C 0 0 4.2130 0.2457 0.8593 C 0 0 8.1384 0.9502 -1.7435 O 0 0 1.6592 1.4135 0.1146 H 0 0 0.1890 0.3153 -2.3040 H 0 0 -1.6467 -0.8813 -2.0668 H 0 0 2.5353 -0.4604 -2.1287 H 0 0 -4.1864 -1.4249 -1.3015 C 0 0 6.5475 0.5422 -2.9626 H 0 0 4.6917 -1.1995 -2.2705 H 0 0 4.7864 -1.9212 -0.6715 H 0 0 6.1528 2.7025 -1.8877 H 0 0 6.2786 2.0190 -0.2931 H 0 0 7.0162 -1.4837 -1.6378 H 0 0 6.7992 -0.6243 -0.1355 H 0 0 3.9466 3.2788 -2.2605 H 0 0 1.6214 3.1060 -1.5314 H 0 0 1.7974 1.9777 -2.8719 H 0 0 2.0774 -1.3593 0.7492 H 0 0 2.5605 -2.3432 -0.6179 H 0 0 0.4231 -2.0523 -1.7097 H 0 0 0.1553 -2.6049 -0.0641 H 0 0 -0.9133 2.3784 -2.0214 H 0 0 -0.8161 2.3177 -0.2571 H 0 0 -2.8366 1.2204 -0.2521 H 0 0 -2.8301 1.0659 -2.0056 H 0 0 -2.4719 -2.6023 -0.9449 H 0 0 -2.1541 -2.2600 1.3764 H 0 0 -3.7423 -2.8177 1.0159 H 0 0 -3.4063 0.1644 1.4304 H 0 0 -3.2552 -0.9088 2.8016 H 0 0 -5.4648 -1.8667 2.4329 H 0 0 -5.6888 -0.9543 0.9553 H 0 0 -6.9508 -0.0065 2.8003 H 0 0 -6.1059 1.5135 1.0037 H 0 0 -4.7131 1.9313 2.0195 H 0 0 -6.3480 2.3369 2.5503 H 0 0 -4.3115 0.6445 4.2078 H 0 0 -5.4300 -0.6497 4.6808 H 0 0 -5.9444 1.0412 4.7524 H 0 0 -1.1269 0.5735 1.3801 H 0 0 0.5818 0.2098 1.4601 H 0 0 -0.5632 -1.0632 1.7329 H 0 0 3.5091 0.9570 1.3032 H 0 0 5.2175 0.5795 1.1401 H 0 0 4.0675 -0.7222 1.3499 H 0 0 8.6448 0.2097 -2.1188 H 0 0 -4.0272 -1.4161 -2.3855 H 0 0 -4.6536 -0.4749 -1.0262 H 0 0 -4.8950 -2.2311 -1.0835 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 30 > 11.10184 > 90.17149 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.1748 1.1027 -0.3448 C 0 0 2 0 0 0 4.8150 1.0195 -1.7366 C 0 0 5.0532 0.2866 0.6607 C 0 0 6.3183 0.9282 -1.7610 C 0 0 5.8037 -0.8708 -0.0059 C 0 0 6.7922 -0.3526 -1.0614 C 0 0 2 0 0 0 2.7001 0.5402 -0.3997 C 0 0 2 0 0 0 1.9100 1.1478 -1.5998 C 0 0 1 0 0 0 4.1041 0.9150 -2.8715 C 0 0 2.6129 0.8482 -2.9332 C 0 0 1.9089 0.6838 0.9285 C 0 0 0.4470 0.2079 0.8397 C 0 0 0.4790 0.5958 -1.6013 C 0 0 1 0 0 0 -0.3168 0.8956 -0.3049 C 0 0 1 0 0 0 -0.4615 1.0321 -2.7161 C 0 0 -1.8542 0.6455 -2.1955 C 0 0 -1.6779 0.2467 -0.7020 C 0 0 2 0 0 0 -2.9748 0.4077 0.1430 C 0 0 1 0 0 0 -2.8014 -0.1751 1.5629 C 0 0 -4.0985 -0.3989 2.3537 C 0 0 -5.1267 -1.3340 1.7052 C 0 0 -4.6118 -2.7366 1.3303 C 0 0 -4.1015 -3.5122 2.5453 C 0 0 -5.7262 -3.5298 0.6423 C 0 0 -0.4596 2.4028 -0.0059 C 0 0 4.1972 2.5828 0.1067 C 0 0 8.0448 -0.0665 -0.4386 O 0 0 1.8712 2.2373 -1.4956 H 0 0 0.5739 -0.4994 -1.6972 H 0 0 -1.4995 -0.8418 -0.7176 H 0 0 2.7765 -0.5427 -0.5873 H 0 0 -3.5818 1.8138 0.2098 C 0 0 6.9732 -1.1396 -1.8028 H 0 0 5.7983 0.9430 1.1318 H 0 0 4.4561 -0.1099 1.4862 H 0 0 6.7126 0.9400 -2.7851 H 0 0 6.7474 1.8178 -1.2830 H 0 0 5.0769 -1.5426 -0.4788 H 0 0 6.3296 -1.4507 0.7613 H 0 0 4.6233 0.8134 -3.8214 H 0 0 2.3447 -0.1556 -3.2862 H 0 0 2.2577 1.5539 -3.6939 H 0 0 1.9143 1.7243 1.2669 H 0 0 2.3921 0.1045 1.7215 H 0 0 0.4399 -0.8807 0.7000 H 0 0 -0.0333 0.4000 1.8038 H 0 0 -0.4032 2.1126 -2.8884 H 0 0 -0.2399 0.5331 -3.6649 H 0 0 -2.5397 1.4818 -2.3493 H 0 0 -2.2561 -0.2036 -2.7607 H 0 0 -3.7167 -0.2104 -0.3804 H 0 0 -2.2544 -1.1234 1.5090 H 0 0 -2.1798 0.5058 2.1553 H 0 0 -3.8336 -0.7891 3.3440 H 0 0 -4.5812 0.5672 2.5441 H 0 0 -5.9730 -1.4356 2.3979 H 0 0 -5.5348 -0.8485 0.8102 H 0 0 -3.7892 -2.6404 0.6120 H 0 0 -3.2305 -3.0248 2.9934 H 0 0 -4.8766 -3.6000 3.3142 H 0 0 -3.7949 -4.5240 2.2586 H 0 0 -6.0771 -3.0093 -0.2551 H 0 0 -6.5832 -3.6731 1.3093 H 0 0 -5.3675 -4.5179 0.3347 H 0 0 -0.8970 2.5587 0.9852 H 0 0 -1.0904 2.9169 -0.7373 H 0 0 0.4992 2.9276 0.0018 H 0 0 3.8620 2.6935 1.1429 H 0 0 5.2101 3.0008 0.0634 H 0 0 3.5681 3.2192 -0.5232 H 0 0 8.3738 -0.8939 -0.0478 H 0 0 -3.5912 2.3181 -0.7582 H 0 0 -4.6262 1.7592 0.5369 H 0 0 -3.0626 2.4551 0.9258 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 31 > 11.35041 > 90.42006 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.9278 -0.1011 -0.6558 C 0 0 2 0 0 0 4.6727 0.8623 -1.5815 C 0 0 4.5891 -1.4955 -0.7856 C 0 0 6.1146 0.5662 -1.9402 C 0 0 6.0838 -1.5182 -0.4375 C 0 0 6.8748 -0.3105 -0.9490 C 0 0 2 0 0 0 2.4155 -0.1700 -1.1047 C 0 0 2 0 0 0 1.7926 1.2599 -1.1720 C 0 0 1 0 0 0 4.0495 1.8793 -2.2053 C 0 0 2.5816 2.1650 -2.1323 C 0 0 1.5443 -1.1581 -0.2826 C 0 0 0.0499 -1.1314 -0.6537 C 0 0 0.3228 1.1513 -1.5892 C 0 0 1 0 0 0 -0.5233 0.2945 -0.6208 C 0 0 1 0 0 0 -0.4937 2.4291 -1.7567 C 0 0 -1.9603 1.9599 -1.6715 C 0 0 -1.9114 0.4547 -1.3077 C 0 0 2 0 0 0 -3.1556 -0.1424 -0.5899 C 0 0 1 0 0 0 -3.8466 0.7987 0.4237 C 0 0 -4.9103 0.1500 1.3250 C 0 0 -4.3435 -0.9107 2.2746 C 0 0 -5.4076 -1.5408 3.1945 C 0 0 -6.0091 -0.5316 4.1738 C 0 0 -4.7934 -2.7077 3.9728 C 0 0 -0.5274 0.8172 0.8329 C 0 0 4.0469 0.3940 0.8068 C 0 0 7.3057 0.5037 0.1414 O 0 0 1.8365 1.7270 -0.1831 H 0 0 0.3188 0.6602 -2.5772 H 0 0 -1.8268 -0.0824 -2.2661 H 0 0 2.4051 -0.5641 -2.1344 H 0 0 -4.1767 -0.5922 -1.6505 C 0 0 7.7935 -0.6646 -1.4321 H 0 0 4.4663 -1.8624 -1.8143 H 0 0 4.0893 -2.2275 -0.1408 H 0 0 6.1049 0.0459 -2.9076 H 0 0 6.6605 1.5082 -2.0802 H 0 0 6.5079 -2.4320 -0.8729 H 0 0 6.2011 -1.6202 0.6484 H 0 0 4.6153 2.5088 -2.8889 H 0 0 2.4344 3.2132 -1.8454 H 0 0 2.1858 2.0629 -3.1509 H 0 0 1.6443 -0.9606 0.7885 H 0 0 1.9028 -2.1819 -0.4376 H 0 0 -0.0668 -1.5619 -1.6568 H 0 0 -0.5045 -1.7868 0.0285 H 0 0 -0.2904 2.9216 -2.7131 H 0 0 -0.2774 3.1507 -0.9610 H 0 0 -2.4780 2.5686 -0.9255 H 0 0 -2.4762 2.1054 -2.6269 H 0 0 -2.8213 -1.0482 -0.0738 H 0 0 -4.3399 1.6133 -0.1220 H 0 0 -3.1098 1.2732 1.0761 H 0 0 -5.7155 -0.2810 0.7211 H 0 0 -5.3660 0.9559 1.9117 H 0 0 -3.5439 -0.4679 2.8818 H 0 0 -3.8855 -1.7134 1.6861 H 0 0 -6.2179 -1.9421 2.5727 H 0 0 -6.5755 0.2445 3.6508 H 0 0 -5.2303 -0.0441 4.7699 H 0 0 -6.7020 -1.0257 4.8636 H 0 0 -3.9746 -2.3688 4.6167 H 0 0 -4.3963 -3.4657 3.2894 H 0 0 -5.5444 -3.1924 4.6056 H 0 0 -0.9270 1.8324 0.9116 H 0 0 0.4715 0.8464 1.2763 H 0 0 -1.1303 0.1664 1.4755 H 0 0 3.5752 1.3693 0.9576 H 0 0 5.0832 0.5159 1.1285 H 0 0 3.5898 -0.3116 1.5075 H 0 0 7.8463 -0.0529 0.7276 H 0 0 -3.7170 -1.2787 -2.3701 H 0 0 -4.5747 0.2636 -2.2060 H 0 0 -5.0162 -1.1282 -1.1987 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 32 > 11.39982 > 90.46947 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.1763 0.0572 -1.0872 C 0 0 2 0 0 0 4.6240 1.3912 -1.6865 C 0 0 4.9166 -1.0769 -1.8385 C 0 0 5.9783 1.4743 -2.3604 C 0 0 6.4473 -0.9821 -1.7738 C 0 0 7.0041 0.4377 -1.9075 C 0 0 2 0 0 0 2.6160 -0.0873 -1.2809 C 0 0 2 0 0 0 1.8672 1.1497 -0.7016 C 0 0 1 0 0 0 3.7971 2.4500 -1.7686 C 0 0 2.3574 2.4520 -1.3571 C 0 0 2.0236 -1.4191 -0.7574 C 0 0 0.4896 -1.5025 -0.8645 C 0 0 0.3565 0.9641 -0.8874 C 0 0 1 0 0 0 -0.2077 -0.3032 -0.1964 C 0 0 1 0 0 0 -0.5605 2.0804 -0.4146 C 0 0 -1.9375 1.4115 -0.3307 C 0 0 -1.7235 -0.1205 -0.5258 C 0 0 2 0 0 0 -2.7889 -0.9586 0.2450 C 0 0 1 0 0 0 -4.2154 -0.5831 -0.2392 C 0 0 -5.3965 -1.2869 0.4450 C 0 0 -5.4219 -1.3086 1.9787 C 0 0 -5.9693 -0.0419 2.6659 C 0 0 -6.1948 -0.3314 4.1550 C 0 0 -5.0573 1.1748 2.5268 C 0 0 0.0236 -0.3332 1.3337 C 0 0 4.5519 0.0140 0.4147 C 0 0 7.5815 0.8395 -0.6654 O 0 0 2.0730 1.2341 0.3702 H 0 0 0.1843 0.8664 -1.9728 H 0 0 -1.8591 -0.3312 -1.5978 H 0 0 2.4265 -0.0902 -2.3670 H 0 0 -2.5577 -2.4653 0.0961 C 0 0 7.8336 0.4203 -2.6246 H 0 0 4.6131 -1.0721 -2.8948 H 0 0 4.6302 -2.0592 -1.4453 H 0 0 6.3950 2.4810 -2.2279 H 0 0 5.8114 1.3296 -3.4364 H 0 0 6.8482 -1.6007 -2.5870 H 0 0 6.8014 -1.4429 -0.8432 H 0 0 4.1491 3.3628 -2.2445 H 0 0 2.1822 3.2906 -0.6726 H 0 0 1.7687 2.6588 -2.2601 H 0 0 2.3116 -1.5864 0.2846 H 0 0 2.4386 -2.2576 -1.3278 H 0 0 0.1726 -2.4493 -0.4201 H 0 0 0.2139 -1.5530 -1.9258 H 0 0 -0.5714 2.9280 -1.1073 H 0 0 -0.2585 2.4613 0.5675 H 0 0 -2.3941 1.6421 0.6384 H 0 0 -2.6016 1.8028 -1.1098 H 0 0 -2.7139 -0.7070 1.3086 H 0 0 -4.3668 0.4948 -0.1522 H 0 0 -4.2851 -0.7943 -1.3152 H 0 0 -5.4162 -2.3269 0.0953 H 0 0 -6.3294 -0.8438 0.0740 H 0 0 -6.0822 -2.1409 2.2605 H 0 0 -4.4400 -1.5690 2.3872 H 0 0 -6.9438 0.2057 2.2266 H 0 0 -6.6290 0.5378 4.6606 H 0 0 -5.2541 -0.5815 4.6574 H 0 0 -6.8859 -1.1703 4.2900 H 0 0 -4.0235 0.9338 2.7942 H 0 0 -5.0732 1.5681 1.5085 H 0 0 -5.3909 1.9899 3.1788 H 0 0 -0.3415 -1.2700 1.7668 H 0 0 1.0800 -0.2573 1.6039 H 0 0 -0.4939 0.4818 1.8495 H 0 0 4.3129 -0.9570 0.8597 H 0 0 5.6175 0.1756 0.5889 H 0 0 4.0383 0.7850 0.9963 H 0 0 7.9771 1.7184 -0.7938 H 0 0 -1.6420 -2.7782 0.6009 H 0 0 -3.3582 -3.0499 0.5578 H 0 0 -2.4934 -2.7546 -0.9578 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 33 > 11.82682 > 90.89647 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3547 0.7752 -0.7536 C 0 0 2 0 0 0 4.6981 0.8245 -2.2482 C 0 0 5.3201 -0.2345 -0.0495 C 0 0 6.1459 0.5945 -2.5949 C 0 0 5.7827 -1.3633 -0.9758 C 0 0 6.5851 -0.8115 -2.1627 C 0 0 2 0 0 0 2.8463 0.3467 -0.5698 C 0 0 2 0 0 0 1.9070 1.1806 -1.4938 C 0 0 1 0 0 0 3.7732 0.9464 -3.2142 C 0 0 2.3007 1.0262 -2.9712 C 0 0 2.3493 0.3616 0.9001 C 0 0 0.8556 0.0240 1.0583 C 0 0 0.4537 0.7454 -1.2690 C 0 0 1 0 0 0 -0.0378 0.9249 0.1879 C 0 0 1 0 0 0 -0.6304 1.4061 -2.1066 C 0 0 -1.9260 1.0908 -1.3469 C 0 0 -1.5164 0.4539 0.0132 C 0 0 2 0 0 0 -2.5509 0.7482 1.1351 C 0 0 1 0 0 0 -4.0070 0.3537 0.7547 C 0 0 -4.2679 -1.1073 0.3550 C 0 0 -4.5438 -2.0707 1.5174 C 0 0 -6.0393 -2.3320 1.7893 C 0 0 -6.1867 -3.4123 2.8649 C 0 0 -6.7962 -1.0751 2.2154 C 0 0 0.0233 2.3859 0.6930 C 0 0 4.6222 2.1756 -0.1519 C 0 0 7.9626 -0.7646 -1.7897 O 0 0 2.0010 2.2430 -1.2438 H 0 0 0.4114 -0.3303 -1.5121 H 0 0 -1.4838 -0.6348 -0.1317 H 0 0 2.7678 -0.7007 -0.9017 H 0 0 -2.1553 0.1335 2.4780 C 0 0 6.5020 -1.5139 -3.0004 H 0 0 6.2156 0.2894 0.3134 H 0 0 4.8641 -0.6728 0.8417 H 0 0 6.7655 1.3627 -2.1154 H 0 0 6.3334 0.7097 -3.6700 H 0 0 4.9037 -1.9065 -1.3436 H 0 0 6.3886 -2.0760 -0.4043 H 0 0 4.0816 0.9303 -4.2568 H 0 0 1.8927 1.8689 -3.5423 H 0 0 1.8510 0.1166 -3.3894 H 0 0 2.9106 -0.3647 1.4965 H 0 0 2.5342 1.3383 1.3569 H 0 0 0.7028 -1.0296 0.7909 H 0 0 0.5980 0.1130 2.1173 H 0 0 -0.6615 1.0121 -3.1275 H 0 0 -0.4805 2.4893 -2.1750 H 0 0 -2.4986 2.0153 -1.2123 H 0 0 -2.5513 0.3963 -1.9189 H 0 0 -2.5821 1.8353 1.2893 H 0 0 -4.6748 0.6429 1.5742 H 0 0 -4.3125 0.9813 -0.0923 H 0 0 -3.4249 -1.4928 -0.2258 H 0 0 -5.1222 -1.1292 -0.3334 H 0 0 -4.0566 -1.7376 2.4372 H 0 0 -4.0809 -3.0331 1.2607 H 0 0 -6.5007 -2.7139 0.8697 H 0 0 -5.6913 -4.3392 2.5567 H 0 0 -5.7446 -3.0909 3.8141 H 0 0 -7.2421 -3.6439 3.0435 H 0 0 -6.3317 -0.6094 3.0911 H 0 0 -7.8339 -1.3143 2.4721 H 0 0 -6.8266 -0.3380 1.4074 H 0 0 -0.2689 2.4466 1.7467 H 0 0 -0.6453 3.0489 0.1351 H 0 0 1.0254 2.8167 0.6223 H 0 0 3.9598 2.9410 -0.5670 H 0 0 5.6488 2.5074 -0.3490 H 0 0 4.5017 2.1766 0.9360 H 0 0 8.4605 -0.4287 -2.5546 H 0 0 -1.8752 -0.9192 2.3737 H 0 0 -2.9748 0.2055 3.2014 H 0 0 -1.3131 0.6693 2.9222 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 34 > 12.54911 > 91.61876 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.3291 0.2861 -0.8419 C 0 0 2 0 0 0 4.4878 1.6339 -1.5576 C 0 0 5.1669 -0.7906 -1.6079 C 0 0 5.8185 1.8679 -2.2237 C 0 0 5.3040 -0.4867 -3.1033 C 0 0 6.0548 0.8339 -3.3324 C 0 0 2 0 0 0 2.8019 -0.1125 -0.7875 C 0 0 2 0 0 0 1.9270 1.0782 -0.2900 C 0 0 1 0 0 0 3.4868 2.5183 -1.6974 C 0 0 2.0944 2.3060 -1.1989 C 0 0 2.5046 -1.4049 0.0178 C 0 0 1.0055 -1.7335 0.1444 C 0 0 0.4577 0.6425 -0.2255 C 0 0 1 0 0 0 0.1978 -0.5564 0.7203 C 0 0 1 0 0 0 -0.5753 1.6770 0.1922 C 0 0 -1.7893 0.8398 0.6148 C 0 0 -1.3560 -0.6530 0.5833 C 0 0 2 0 0 0 -2.1723 -1.5303 1.5791 C 0 0 1 0 0 0 -3.6850 -1.5638 1.2099 C 0 0 -4.5285 -0.5222 1.9582 C 0 0 -6.0334 -0.6395 1.6724 C 0 0 -6.5959 0.2074 0.5123 C 0 0 -5.9898 -0.1379 -0.8447 C 0 0 -6.4802 1.7096 0.7791 C 0 0 0.6059 -0.2909 2.1893 C 0 0 4.9277 0.4234 0.5786 C 0 0 7.4582 0.5778 -3.3921 O 0 0 2.2519 1.3730 0.7139 H 0 0 0.1803 0.3348 -1.2482 H 0 0 -1.5706 -1.0313 -0.4281 H 0 0 2.4880 -0.3249 -1.8218 H 0 0 -1.6660 -2.9778 1.6211 C 0 0 5.7616 1.2514 -4.3029 H 0 0 4.7416 -1.7905 -1.4889 H 0 0 6.1789 -0.8547 -1.1842 H 0 0 6.6172 1.8266 -1.4724 H 0 0 5.8888 2.8743 -2.6558 H 0 0 5.8258 -1.3160 -3.5948 H 0 0 4.3034 -0.4244 -3.5483 H 0 0 3.6563 3.4353 -2.2566 H 0 0 1.7725 3.2029 -0.6559 H 0 0 1.4423 2.2189 -2.0772 H 0 0 2.9871 -2.2651 -0.4571 H 0 0 2.9295 -1.3367 1.0234 H 0 0 0.9109 -2.6269 0.7668 H 0 0 0.6198 -2.0056 -0.8465 H 0 0 -0.2198 2.2864 1.0307 H 0 0 -0.8286 2.3583 -0.6266 H 0 0 -2.6337 1.0111 -0.0612 H 0 0 -2.0932 1.1516 1.6197 H 0 0 -2.0681 -1.1223 2.5923 H 0 0 -3.8023 -1.4596 0.1275 H 0 0 -4.1025 -2.5480 1.4592 H 0 0 -4.1833 0.4923 1.7603 H 0 0 -4.3826 -0.6912 3.0331 H 0 0 -6.2997 -1.6918 1.5113 H 0 0 -6.5671 -0.3369 2.5837 H 0 0 -7.6682 -0.0243 0.4540 H 0 0 -6.5461 0.3573 -1.6483 H 0 0 -6.0307 -1.2160 -1.0299 H 0 0 -4.9493 0.1917 -0.9195 H 0 0 -7.0255 2.2763 0.0164 H 0 0 -5.4406 2.0507 0.7606 H 0 0 -6.9084 1.9678 1.7532 H 0 0 0.4490 -1.1810 2.8067 H 0 0 0.0283 0.5200 2.6438 H 0 0 1.6601 -0.0213 2.2933 H 0 0 4.3699 1.1318 1.1986 H 0 0 4.9524 -0.5384 1.1008 H 0 0 5.9631 0.7832 0.5449 H 0 0 7.6142 -0.0295 -4.1353 H 0 0 -1.6090 -3.4103 0.6169 H 0 0 -0.6835 -3.0440 2.0922 H 0 0 -2.3276 -3.6096 2.2245 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 35 > 12.91013 > 91.97978 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.8126 0.1984 -0.6438 C 0 0 2 0 0 0 4.2169 0.1572 -2.1183 C 0 0 4.4678 -1.0129 0.0649 C 0 0 5.5058 -0.5385 -2.5059 C 0 0 5.9988 -1.0500 -0.0366 C 0 0 6.5562 -0.6436 -1.4040 C 0 0 2 0 0 0 2.2399 0.1023 -0.5460 C 0 0 2 0 0 0 1.5602 1.1979 -1.4220 C 0 0 1 0 0 0 3.3964 0.5841 -3.0962 C 0 0 2.0001 1.0843 -2.8917 C 0 0 1.6842 0.0883 0.9007 C 0 0 0.1459 0.0759 0.9690 C 0 0 0.0363 1.0884 -1.2858 C 0 0 1 0 0 0 -0.4803 1.2320 0.1709 C 0 0 1 0 0 0 -0.8268 2.0616 -2.0770 C 0 0 -2.2038 1.9687 -1.4020 C 0 0 -2.0128 1.1245 -0.1069 C 0 0 2 0 0 0 -3.0982 1.4105 0.9695 C 0 0 1 0 0 0 -3.0868 0.4377 2.1705 C 0 0 -3.2123 -1.0579 1.8487 C 0 0 -4.5170 -1.4195 1.1301 C 0 0 -4.7171 -2.9224 0.8502 C 0 0 -4.7957 -3.7525 2.1311 C 0 0 -3.6484 -3.4851 -0.0875 C 0 0 -0.0956 2.5770 0.8239 C 0 0 4.3255 1.5118 -0.0038 C 0 0 7.2466 0.6023 -1.3126 O 0 0 1.8677 2.1890 -1.0749 H 0 0 -0.2326 0.0804 -1.6453 H 0 0 -2.1939 0.0869 -0.4266 H 0 0 1.9511 -0.8698 -0.9786 H 0 0 -3.1607 2.8449 1.5137 C 0 0 7.3116 -1.3761 -1.7132 H 0 0 4.0689 -1.9439 -0.3618 H 0 0 4.2078 -1.0315 1.1295 H 0 0 5.2403 -1.5592 -2.8129 H 0 0 5.9470 -0.0383 -3.3777 H 0 0 6.3173 -2.0762 0.1870 H 0 0 6.4293 -0.4228 0.7538 H 0 0 3.7131 0.4912 -4.1329 H 0 0 1.8955 2.0618 -3.3777 H 0 0 1.3337 0.3970 -3.4284 H 0 0 2.0566 0.9470 1.4667 H 0 0 2.0428 -0.8039 1.4261 H 0 0 -0.2057 -0.8866 0.5776 H 0 0 -0.1560 0.1168 2.0201 H 0 0 -0.8849 1.7955 -3.1373 H 0 0 -0.4380 3.0841 -2.0129 H 0 0 -2.5813 2.9765 -1.2138 H 0 0 -2.9263 1.4759 -2.0631 H 0 0 -4.0597 1.2698 0.4563 H 0 0 -3.9158 0.7019 2.8413 H 0 0 -2.1758 0.5950 2.7583 H 0 0 -3.1589 -1.6000 2.7998 H 0 0 -2.3534 -1.3882 1.2605 H 0 0 -4.5659 -0.8911 0.1709 H 0 0 -5.3642 -1.0575 1.7265 H 0 0 -5.6839 -3.0215 0.3386 H 0 0 -5.5439 -3.3419 2.8170 H 0 0 -3.8345 -3.7894 2.6533 H 0 0 -5.0848 -4.7839 1.9014 H 0 0 -2.6618 -3.5080 0.3859 H 0 0 -3.5762 -2.8858 -1.0011 H 0 0 -3.8976 -4.5107 -0.3806 H 0 0 -0.6101 3.4278 0.3677 H 0 0 0.9743 2.7914 0.7598 H 0 0 -0.3341 2.5679 1.8918 H 0 0 3.8766 2.4005 -0.4569 H 0 0 5.4046 1.6404 -0.1100 H 0 0 4.1176 1.5416 1.0704 H 0 0 7.9564 0.4972 -0.6563 H 0 0 -3.1027 3.6001 0.7276 H 0 0 -2.3782 3.0449 2.2488 H 0 0 -4.1156 3.0025 2.0300 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 36 > 12.91056 > 91.98021 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.0989 0.1234 -0.7134 C 0 0 2 0 0 0 4.7450 0.6937 -1.9770 C 0 0 4.7891 -1.2257 -0.3932 C 0 0 6.1668 0.2957 -2.3176 C 0 0 6.3052 -1.1226 -0.1789 C 0 0 7.0217 -0.1731 -1.1437 C 0 0 2 0 0 0 2.5599 -0.1028 -0.9852 C 0 0 2 0 0 0 1.8902 1.2017 -1.5132 C 0 0 1 0 0 0 4.0468 1.4146 -2.8738 C 0 0 2.5793 1.6996 -2.7948 C 0 0 1.7798 -0.7135 0.2064 C 0 0 0.2653 -0.8431 -0.0415 C 0 0 0.3961 0.9467 -1.7454 C 0 0 1 0 0 0 -0.3694 0.4904 -0.4752 C 0 0 1 0 0 0 -0.4518 2.0856 -2.2933 C 0 0 -1.8940 1.6352 -2.0171 C 0 0 -1.8055 0.3973 -1.0776 C 0 0 2 0 0 0 -3.0784 0.1865 -0.2053 C 0 0 1 0 0 0 -3.0368 -1.1668 0.5418 C 0 0 -4.3921 -1.6303 1.1027 C 0 0 -4.5564 -1.3256 2.5971 C 0 0 -5.8679 -1.8731 3.1919 C 0 0 -7.1030 -1.1892 2.6037 C 0 0 -5.8594 -1.6996 4.7129 C 0 0 -0.2930 1.5033 0.6866 C 0 0 4.3117 1.1063 0.4641 C 0 0 7.5079 0.9743 -0.4477 O 0 0 1.9940 1.9962 -0.7678 H 0 0 0.3346 0.1358 -2.4912 H 0 0 -1.7920 -0.4726 -1.7556 H 0 0 2.4838 -0.8461 -1.7960 H 0 0 -3.4553 1.3320 0.7385 C 0 0 7.9123 -0.6745 -1.5414 H 0 0 4.6016 -1.9339 -1.2125 H 0 0 4.3597 -1.6821 0.5061 H 0 0 6.1050 -0.5321 -3.0370 H 0 0 6.6722 1.1301 -2.8209 H 0 0 6.7222 -2.1310 -0.2965 H 0 0 6.5050 -0.8343 0.8606 H 0 0 4.5422 1.7587 -3.7793 H 0 0 2.4186 2.7797 -2.8964 H 0 0 2.1162 1.2318 -3.6732 H 0 0 1.9366 -0.1218 1.1131 H 0 0 2.1635 -1.7162 0.4252 H 0 0 0.0997 -1.6080 -0.8112 H 0 0 -0.1984 -1.2202 0.8746 H 0 0 -0.2848 2.2511 -3.3624 H 0 0 -0.2389 3.0274 -1.7752 H 0 0 -2.4576 2.4699 -1.5948 H 0 0 -2.3952 1.3542 -2.9509 H 0 0 -3.9033 0.1194 -0.9305 H 0 0 -2.2978 -1.1333 1.3481 H 0 0 -2.6993 -1.9352 -0.1658 H 0 0 -4.4576 -2.7185 0.9746 H 0 0 -5.2099 -1.1981 0.5175 H 0 0 -4.4993 -0.2469 2.7758 H 0 0 -3.7122 -1.7748 3.1365 H 0 0 -5.9330 -2.9472 2.9770 H 0 0 -7.2058 -1.3989 1.5351 H 0 0 -7.0560 -0.1028 2.7356 H 0 0 -8.0151 -1.5489 3.0924 H 0 0 -5.7950 -0.6423 4.9924 H 0 0 -5.0062 -2.2212 5.1595 H 0 0 -6.7710 -2.1130 5.1573 H 0 0 -0.8198 2.4360 0.4641 H 0 0 0.7329 1.7787 0.9445 H 0 0 -0.7278 1.0782 1.5964 H 0 0 3.8163 2.0677 0.3002 H 0 0 5.3642 1.3425 0.6331 H 0 0 3.9362 0.6915 1.4048 H 0 0 8.1054 0.6614 0.2529 H 0 0 -3.3288 2.3168 0.2855 H 0 0 -2.8812 1.3071 1.6677 H 0 0 -4.5133 1.2588 1.0142 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 37 > 14.59444 > 93.66409 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.5395 0.2431 -0.2594 C 0 0 2 0 0 0 4.4062 0.6100 -1.4695 C 0 0 4.0833 -1.0512 0.4337 C 0 0 5.9128 0.5935 -1.2931 C 0 0 5.3792 -1.6116 -0.1621 C 0 0 6.4207 -0.5220 -0.3751 C 0 0 2 0 0 0 2.0393 -0.0149 -0.6897 C 0 0 2 0 0 0 1.5417 1.0372 -1.7193 C 0 0 1 0 0 0 3.8868 0.9231 -2.6701 C 0 0 2.4257 1.0018 -2.9744 C 0 0 1.0581 -0.1748 0.5020 C 0 0 -0.4054 -0.3683 0.0707 C 0 0 0.0772 0.7510 -2.0758 C 0 0 1 0 0 0 -0.8844 0.7580 -0.8587 C 0 0 1 0 0 0 -0.6081 1.6555 -3.0899 C 0 0 -2.1053 1.3791 -2.8803 C 0 0 -2.2249 0.4935 -1.6050 C 0 0 2 0 0 0 -3.6189 0.5794 -0.9167 C 0 0 1 0 0 0 -3.8364 -0.5060 0.1725 C 0 0 -3.8309 -0.0366 1.6347 C 0 0 -4.0775 -1.1862 2.6243 C 0 0 -2.8678 -2.1098 2.8615 C 0 0 -1.7961 -1.4321 3.7195 C 0 0 -3.3242 -3.3998 3.5492 C 0 0 -0.8972 2.1033 -0.1023 C 0 0 3.6311 1.4255 0.7379 C 0 0 6.7849 0.0448 0.8834 O 0 0 1.6223 2.0408 -1.2870 H 0 0 0.0612 -0.2611 -2.5154 H 0 0 -2.1677 -0.5448 -1.9730 H 0 0 2.0244 -0.9824 -1.2185 H 0 0 -4.1082 1.9683 -0.4965 C 0 0 7.3341 -0.9534 -0.8003 H 0 0 4.2435 -0.8630 1.5036 H 0 0 3.3446 -1.8611 0.3966 H 0 0 6.2378 1.5730 -0.9211 H 0 0 6.3855 0.4577 -2.2749 H 0 0 5.7695 -2.3775 0.5189 H 0 0 5.1619 -2.1103 -1.1148 H 0 0 4.5531 1.1497 -3.4993 H 0 0 2.1658 0.1453 -3.6087 H 0 0 2.2397 1.9046 -3.5686 H 0 0 1.1068 0.6967 1.1612 H 0 0 1.3503 -1.0346 1.1153 H 0 0 -0.5000 -1.3413 -0.4282 H 0 0 -1.0278 -0.4185 0.9650 H 0 0 -0.3838 2.7113 -2.9007 H 0 0 -0.3025 1.4305 -4.1167 H 0 0 -2.6326 2.3322 -2.7992 H 0 0 -2.5273 0.8507 -3.7429 H 0 0 -4.3109 0.2891 -1.7241 H 0 0 -3.1240 -1.3247 0.0282 H 0 0 -4.8234 -0.9532 -0.0134 H 0 0 -2.9043 0.4888 1.8752 H 0 0 -4.6456 0.6835 1.7770 H 0 0 -4.9310 -1.7762 2.2664 H 0 0 -4.3881 -0.7554 3.5853 H 0 0 -2.4204 -2.3879 1.9009 H 0 0 -1.4218 -0.5162 3.2553 H 0 0 -2.1881 -1.1696 4.7083 H 0 0 -0.9401 -2.0999 3.8649 H 0 0 -3.7889 -3.1913 4.5190 H 0 0 -2.4765 -4.0728 3.7165 H 0 0 -4.0541 -3.9327 2.9307 H 0 0 -1.3427 2.9105 -0.6916 H 0 0 -1.4620 2.0183 0.8303 H 0 0 0.1028 2.4417 0.1810 H 0 0 3.1832 2.3380 0.3304 H 0 0 4.6686 1.6666 0.9930 H 0 0 3.1312 1.2009 1.6856 H 0 0 7.1179 -0.6763 1.4443 H 0 0 -4.0630 2.6884 -1.3166 H 0 0 -5.1604 1.9173 -0.1927 H 0 0 -3.5492 2.3817 0.3441 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 38 > 15.92068 > 94.99033 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.6481 0.1409 -0.4866 C 0 0 2 0 0 0 4.1199 -0.4953 -1.7951 C 0 0 4.2622 -0.6656 0.6845 C 0 0 5.4198 -1.2734 -1.8050 C 0 0 5.7962 -0.7191 0.6756 C 0 0 6.4183 -0.9043 -0.7117 C 0 0 2 0 0 0 2.0717 0.0737 -0.4292 C 0 0 2 0 0 0 1.4422 0.7070 -1.7072 C 0 0 1 0 0 0 3.3488 -0.5160 -2.8982 C 0 0 1.9485 0.0074 -2.9801 C 0 0 1.4499 0.6463 0.8703 C 0 0 -0.0902 0.6397 0.8704 C 0 0 -0.0874 0.6461 -1.6100 C 0 0 1 0 0 0 -0.6737 1.3534 -0.3584 C 0 0 1 0 0 0 -0.9043 1.2145 -2.7660 C 0 0 -2.3049 1.4269 -2.1677 C 0 0 -2.1900 1.1067 -0.6486 C 0 0 2 0 0 0 -3.3443 1.7346 0.1774 C 0 0 1 0 0 0 -3.5441 1.1058 1.5781 C 0 0 -4.1714 -0.2994 1.5686 C 0 0 -3.1659 -1.4227 1.8353 C 0 0 -3.7950 -2.8293 1.8123 C 0 0 -4.8061 -3.0389 2.9403 C 0 0 -2.6939 -3.8892 1.9046 C 0 0 -0.3051 2.8544 -0.2978 C 0 0 4.1402 1.6076 -0.4179 C 0 0 7.1133 0.2771 -1.1101 O 0 0 1.7422 1.7564 -1.7829 H 0 0 -0.3466 -0.4246 -1.5487 H 0 0 -2.3503 0.0214 -0.5846 H 0 0 1.7960 -0.9938 -0.4387 H 0 0 -3.3184 3.2601 0.3180 C 0 0 7.1812 -1.6903 -0.6585 H 0 0 3.8784 -1.6951 0.6584 H 0 0 3.9528 -0.2509 1.6507 H 0 0 5.1609 -2.3333 -1.6773 H 0 0 5.9039 -1.1702 -2.7848 H 0 0 6.0989 -1.5569 1.3165 H 0 0 6.1928 0.1844 1.1551 H 0 0 3.7125 -1.0214 -3.7903 H 0 0 1.8740 0.6991 -3.8278 H 0 0 1.3023 -0.8473 -3.2182 H 0 0 1.8002 1.6669 1.0498 H 0 0 1.7800 0.0536 1.7307 H 0 0 -0.4226 -0.4034 0.8961 H 0 0 -0.4429 1.1079 1.7951 H 0 0 -0.9366 0.5300 -3.6198 H 0 0 -0.4921 2.1662 -3.1197 H 0 0 -2.6347 2.4523 -2.3600 H 0 0 -3.0351 0.7600 -2.6403 H 0 0 -4.2635 1.5216 -0.3887 H 0 0 -4.2442 1.7477 2.1313 H 0 0 -2.6162 1.1226 2.1561 H 0 0 -4.7017 -0.4836 0.6273 H 0 0 -4.9295 -0.3200 2.3603 H 0 0 -2.6738 -1.2526 2.8013 H 0 0 -2.3841 -1.3906 1.0728 H 0 0 -4.3136 -2.9675 0.8551 H 0 0 -5.6748 -2.3841 2.8249 H 0 0 -4.3558 -2.8411 3.9189 H 0 0 -5.1776 -4.0694 2.9419 H 0 0 -2.1374 -3.8036 2.8442 H 0 0 -1.9825 -3.7850 1.0783 H 0 0 -3.1181 -4.8975 1.8519 H 0 0 -0.7955 3.4430 -1.0779 H 0 0 0.7676 3.0334 -0.4083 H 0 0 -0.5742 3.2826 0.6716 H 0 0 3.7183 2.2279 -1.2140 H 0 0 5.2238 1.6950 -0.5201 H 0 0 3.8842 2.0713 0.5400 H 0 0 7.7926 0.4586 -0.4384 H 0 0 -3.0874 3.7630 -0.6238 H 0 0 -2.6129 3.5884 1.0849 H 0 0 -4.3054 3.6210 0.6321 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 39 > 16.70461 > 95.77426 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 4.1989 0.1027 -0.9017 C 0 0 2 0 0 0 4.6675 1.2617 -1.7834 C 0 0 5.0580 -1.1382 -1.2496 C 0 0 6.0889 1.2554 -2.3082 C 0 0 6.5664 -0.9351 -1.0521 C 0 0 7.0885 0.4335 -1.4995 C 0 0 2 0 0 0 2.6763 -0.1846 -1.2059 C 0 0 2 0 0 0 1.8269 1.1170 -1.0586 C 0 0 1 0 0 0 3.8207 2.2069 -2.2324 C 0 0 2.3432 2.2253 -1.9910 C 0 0 2.0739 -1.3751 -0.4114 C 0 0 0.5687 -1.5853 -0.6581 C 0 0 0.3545 0.7964 -1.3370 C 0 0 1 0 0 0 -0.2318 -0.2986 -0.4103 C 0 0 1 0 0 0 -0.6748 1.9206 -1.2557 C 0 0 -2.0268 1.1845 -1.1525 C 0 0 -1.6846 -0.3145 -0.9679 C 0 0 2 0 0 0 -2.7711 -1.2476 -0.3745 C 0 0 1 0 0 0 -3.1884 -1.1462 1.1082 C 0 0 -3.8232 0.1651 1.5788 C 0 0 -4.4238 0.0580 2.9899 C 0 0 -5.9520 -0.1429 3.0221 C 0 0 -6.4455 -0.1168 4.4716 C 0 0 -6.4040 -1.4371 2.3486 C 0 0 -0.1565 0.0803 1.0851 C 0 0 4.4025 0.4714 0.5885 C 0 0 7.5042 1.2034 -0.3717 O 0 0 1.9129 1.4993 -0.0374 H 0 0 0.3177 0.4251 -2.3754 H 0 0 -1.5814 -0.6937 -2.0003 H 0 0 2.6125 -0.4819 -2.2657 H 0 0 -4.0257 -1.2159 -1.2680 C 0 0 7.9910 0.2901 -2.1059 H 0 0 4.8798 -1.4228 -2.2961 H 0 0 4.7605 -2.0028 -0.6453 H 0 0 6.0549 0.8358 -3.3229 H 0 0 6.4552 2.2868 -2.3924 H 0 0 7.0805 -1.7171 -1.6254 H 0 0 6.8215 -1.1165 -0.0007 H 0 0 4.1962 2.9843 -2.8945 H 0 0 2.0588 3.2030 -1.5837 H 0 0 1.8583 2.1442 -2.9723 H 0 0 2.2403 -1.2449 0.6620 H 0 0 2.5850 -2.3030 -0.6908 H 0 0 0.4292 -1.9252 -1.6924 H 0 0 0.2024 -2.3951 -0.0159 H 0 0 -0.6432 2.5715 -2.1353 H 0 0 -0.5134 2.5485 -0.3724 H 0 0 -2.6092 1.6052 -0.3332 H 0 0 -2.6101 1.3303 -2.0691 H 0 0 -2.3644 -2.2646 -0.4783 H 0 0 -2.3397 -1.3859 1.7524 H 0 0 -3.8966 -1.9630 1.2960 H 0 0 -4.5797 0.5238 0.8744 H 0 0 -3.0426 0.9291 1.6244 H 0 0 -4.2039 0.9986 3.5130 H 0 0 -3.9221 -0.7321 3.5626 H 0 0 -6.4236 0.6967 2.4953 H 0 0 -6.1716 0.8244 4.9599 H 0 0 -6.0142 -0.9391 5.0528 H 0 0 -7.5361 -0.2075 4.5135 H 0 0 -5.9080 -2.3088 2.7884 H 0 0 -6.1897 -1.4210 1.2760 H 0 0 -7.4853 -1.5748 2.4577 H 0 0 -0.8274 0.9021 1.3450 H 0 0 0.8448 0.3918 1.3939 H 0 0 -0.3998 -0.7745 1.7206 H 0 0 3.7975 1.3302 0.8932 H 0 0 5.4348 0.7421 0.8197 H 0 0 4.1506 -0.3665 1.2462 H 0 0 8.1913 0.6960 0.0929 H 0 0 -3.7714 -1.4671 -2.3036 H 0 0 -4.5022 -0.2312 -1.2715 H 0 0 -4.7654 -1.9492 -0.9294 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 40 > 17.70714 > 96.77679 > BEST > 41 > MMFF $$$$ APBD39 SciTegic09011323123D 74 77 0 0 1 0 999 V2000 3.9858 0.0511 -0.7944 C 0 0 2 0 0 0 4.5653 1.2608 -1.5300 C 0 0 4.8338 -1.1884 -1.1727 C 0 0 6.0263 1.2438 -1.9312 C 0 0 6.3249 -1.0596 -0.8325 C 0 0 6.9251 0.3213 -1.1129 C 0 0 2 0 0 0 2.4880 -0.1517 -1.2514 C 0 0 2 0 0 0 1.6692 1.1642 -1.0635 C 0 0 1 0 0 0 3.7906 2.2719 -1.9655 C 0 0 2.2989 2.3266 -1.8489 C 0 0 1.7822 -1.3818 -0.6190 C 0 0 0.2989 -1.5132 -1.0107 C 0 0 0.2175 0.9246 -1.4918 C 0 0 1 0 0 0 -0.4806 -0.2232 -0.7189 C 0 0 1 0 0 0 -0.7804 2.0760 -1.3970 C 0 0 -2.1582 1.3855 -1.4719 C 0 0 -1.8784 -0.1359 -1.3978 C 0 0 2 0 0 0 -3.0414 -1.0758 -0.9884 C 0 0 1 0 0 0 -3.5671 -1.1041 0.4628 C 0 0 -4.1908 0.1758 1.0152 C 0 0 -4.9596 -0.0157 2.3333 C 0 0 -4.0856 -0.4445 3.5304 C 0 0 -4.1070 -1.9611 3.7405 C 0 0 -4.5750 0.2376 4.8125 C 0 0 -0.5236 0.0249 0.8056 C 0 0 4.0681 0.2874 0.7339 C 0 0 7.2603 0.9789 0.1089 O 0 0 1.6775 1.4558 -0.0093 H 0 0 0.2599 0.6458 -2.5586 H 0 0 -1.6965 -0.4251 -2.4483 H 0 0 2.5089 -0.3554 -2.3348 H 0 0 -4.2185 -0.9041 -1.9668 C 0 0 7.8737 0.1957 -1.6487 H 0 0 4.7388 -1.3792 -2.2509 H 0 0 4.4585 -2.0880 -0.6714 H 0 0 6.0687 0.9102 -2.9770 H 0 0 6.4299 2.2640 -1.8960 H 0 0 6.8627 -1.8089 -1.4273 H 0 0 6.4823 -1.3392 0.2166 H 0 0 4.2463 3.0868 -2.5240 H 0 0 2.0103 3.2767 -1.3832 H 0 0 1.8991 2.3470 -2.8708 H 0 0 1.8569 -1.3497 0.4719 H 0 0 2.2876 -2.3012 -0.9344 H 0 0 0.2408 -1.7579 -2.0792 H 0 0 -0.1469 -2.3605 -0.4761 H 0 0 -0.6533 2.7980 -2.2100 H 0 0 -0.6765 2.6194 -0.4513 H 0 0 -2.7952 1.7526 -0.6673 H 0 0 -2.6570 1.6342 -2.4157 H 0 0 -2.6629 -2.0940 -1.1639 H 0 0 -2.7712 -1.4434 1.1260 H 0 0 -4.3280 -1.8956 0.5149 H 0 0 -4.8927 0.5934 0.2857 H 0 0 -3.4195 0.9310 1.1842 H 0 0 -5.7813 -0.7266 2.1818 H 0 0 -5.4328 0.9495 2.5569 H 0 0 -3.0489 -0.1275 3.3626 H 0 0 -3.7369 -2.5010 2.8662 H 0 0 -5.1216 -2.3177 3.9492 H 0 0 -3.4735 -2.2411 4.5893 H 0 0 -5.6146 -0.0282 5.0328 H 0 0 -4.5145 1.3272 4.7201 H 0 0 -3.9599 -0.0562 5.6698 H 0 0 -1.1939 0.8424 1.0801 H 0 0 0.4551 0.2776 1.2218 H 0 0 -0.8395 -0.8722 1.3431 H 0 0 3.4703 1.1445 1.0572 H 0 0 5.0846 0.4920 1.0759 H 0 0 3.7274 -0.5893 1.2936 H 0 0 7.8869 0.4091 0.5867 H 0 0 -3.8920 -1.0713 -2.9991 H 0 0 -4.6541 0.0980 -1.9138 H 0 0 -5.0114 -1.6298 -1.7558 H 0 0 1 26 1 0 2 1 1 0 3 1 1 0 3 34 1 0 3 35 1 0 4 2 1 0 4 36 1 0 4 37 1 0 5 3 1 0 5 38 1 0 5 39 1 0 6 4 1 0 6 5 1 0 6 27 1 0 6 33 1 0 7 1 1 0 7 31 1 0 8 7 1 0 8 28 1 0 9 2 2 0 9 40 1 0 10 8 1 0 10 9 1 0 10 41 1 0 10 42 1 0 11 7 1 0 11 43 1 0 11 44 1 0 12 11 1 0 12 45 1 0 12 46 1 0 13 8 1 0 13 29 1 0 14 12 1 0 14 13 1 0 14 25 1 0 15 13 1 0 15 47 1 0 15 48 1 0 16 15 1 0 16 49 1 0 16 50 1 0 17 14 1 0 17 16 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 32 1 0 18 51 1 0 19 20 1 0 19 52 1 0 19 53 1 0 20 21 1 0 20 54 1 0 20 55 1 0 21 22 1 0 21 56 1 0 21 57 1 0 22 23 1 0 22 24 1 0 22 58 1 0 23 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END > APBD39 > 44 > 41 > 18.07591 > 97.14556 > BEST > 41 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5986 3.5492 1.3506 C 0 0 -0.1157 2.3855 0.7982 C 0 0 0.8506 1.3955 0.7909 N 0 0 2.0981 1.8490 1.1622 C 0 0 1.8948 3.2434 1.5676 C 0 0 3.2957 1.2432 1.1535 C 0 0 3.5049 -0.1440 0.6846 C 0 0 2.5712 -1.0172 0.4559 N 0 0 3.2178 -2.1686 0.0693 C 0 0 4.6469 -1.9008 0.0713 C 0 0 4.8808 -0.6360 0.4543 C 0 0 2.6296 -3.3371 -0.2424 C 0 0 1.2252 -3.5815 -0.2166 C 0 0 0.3983 -2.7186 0.4648 N 0 0 -0.9041 -3.1350 0.4175 C 0 0 -0.9348 -4.3342 -0.2737 C 0 0 0.4107 -4.5964 -0.7046 C 0 0 -1.8855 -2.3684 1.0875 C 0 0 -2.0592 -1.0494 0.8968 C 0 0 -1.4233 -0.1775 0.0414 N 0 0 -2.1175 1.0812 -0.1887 C 0 0 3 0 0 0 -3.4948 0.8048 0.5158 C 0 0 2 0 0 0 -3.1897 -0.2981 1.5644 C 0 0 2 0 0 0 -1.3881 2.3310 0.3254 C 0 0 6.1574 0.1047 0.6408 C 0 0 6.4593 1.0313 -0.5278 C 0 0 5.6586 -2.9277 -0.3147 C 0 0 0.8125 -5.7358 -1.4729 C 0 0 1.7674 -5.7721 -2.4109 C 0 0 -2.1352 -5.1748 -0.5407 C 0 0 2.9713 4.0964 2.1511 C 0 0 0.0559 4.8428 1.7643 C 0 0 0.2499 5.8995 1.1869 O 0 0 -0.6487 4.6915 2.9088 O 0 0 -2.2292 3.5902 0.1288 C 0 0 -1.6852 4.4512 -0.9917 C 0 0 -2.2652 5.6789 -0.9551 O 0 0 -0.8740 4.1123 -1.8403 O 0 0 -4.5580 0.3013 -0.4924 C 0 0 -5.0706 1.4052 -1.4208 C 0 0 -6.1461 0.8987 -2.3551 C 0 0 -6.6316 1.8958 -3.1402 O 0 0 -6.5438 -0.2561 -2.4204 O 0 0 -4.0648 -0.9401 1.7221 H 0 0 -2.7624 0.2774 2.9147 C 0 0 -3.9041 1.6855 1.0231 H 0 0 0.6960 0.4730 0.4154 H 0 0 4.1779 1.7857 1.4745 H 0 0 3.2572 -4.1742 -0.5352 H 0 0 0.7102 -1.8879 0.9493 H 0 0 -2.5682 -2.9030 1.7432 H 0 0 -0.7342 -0.5248 -0.6145 H 0 0 -2.2465 1.2062 -1.2697 H 0 0 6.9923 -0.5952 0.7573 H 0 0 6.1307 0.6774 1.5744 H 0 0 5.6813 1.7910 -0.6535 H 0 0 7.4095 1.5492 -0.3612 H 0 0 6.5417 0.4705 -1.4651 H 0 0 5.6270 -3.7780 0.3746 H 0 0 5.4690 -3.2937 -1.3295 H 0 0 6.6786 -2.5335 -0.3029 H 0 0 0.2541 -6.6557 -1.3103 H 0 0 1.9691 -6.6948 -2.9453 H 0 0 2.3512 -4.9012 -2.6858 H 0 0 -3.0590 -4.6735 -0.2353 H 0 0 -2.0655 -6.1189 0.0090 H 0 0 -2.2180 -5.3995 -1.6091 H 0 0 3.7770 4.2487 1.4253 H 0 0 3.3917 3.6272 3.0468 H 0 0 2.6080 5.0853 2.4458 H 0 0 -1.0147 5.5435 3.2288 H 0 0 -2.3099 4.1587 1.0570 H 0 0 -3.2536 3.3482 -0.1686 H 0 0 -1.9425 6.2549 -1.6806 H 0 0 -5.4131 -0.1044 0.0645 H 0 0 -4.1599 -0.5289 -1.0898 H 0 0 -4.2562 1.8020 -2.0344 H 0 0 -5.4966 2.2170 -0.8208 H 0 0 -6.2249 2.7760 -2.9900 H 0 0 -3.5630 0.8928 3.3386 H 0 0 -1.8640 0.8977 2.8431 H 0 0 -2.5493 -0.5281 3.6262 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 1 > 0 > 123.59221 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2505 2.8782 2.4182 C 0 0 -0.7976 1.7170 1.6983 C 0 0 0.3172 1.1591 1.0964 N 0 0 1.4900 1.8045 1.4213 C 0 0 1.0860 2.9455 2.2493 C 0 0 2.7695 1.5253 1.1319 C 0 0 3.2201 0.3149 0.4113 C 0 0 2.4865 -0.7143 0.1071 N 0 0 3.3462 -1.6234 -0.4686 C 0 0 4.6739 -1.0338 -0.5021 C 0 0 4.6467 0.1955 0.0330 C 0 0 3.0252 -2.8581 -0.8891 C 0 0 1.7137 -3.4054 -0.8496 C 0 0 0.6331 -2.5830 -1.0556 N 0 0 -0.5274 -3.3094 -1.0760 C 0 0 -0.2062 -4.6393 -0.8494 C 0 0 1.2230 -4.6987 -0.7246 C 0 0 -1.7337 -2.6478 -1.3950 C 0 0 -2.1882 -1.5557 -0.7614 C 0 0 -1.6844 -0.8572 0.3198 N 0 0 -2.6196 0.1358 0.8182 C 0 0 3 0 0 0 -3.3836 0.5014 -0.4901 C 0 0 2 0 0 0 -3.4895 -0.8819 -1.1956 C 0 0 2 0 0 0 -2.0859 1.2978 1.6464 C 0 0 5.7368 1.1854 0.2481 C 0 0 5.7007 2.3090 -0.7774 C 0 0 5.8553 -1.7420 -1.0768 C 0 0 2.0668 -5.8352 -0.5062 C 0 0 1.8415 -7.0917 -0.9090 C 0 0 -1.1828 -5.7608 -0.7678 C 0 0 2.0387 3.9715 2.7667 C 0 0 -0.9582 3.9280 3.1492 C 0 0 -1.1086 3.9548 4.3594 O 0 0 -1.3724 4.8811 2.2850 O 0 0 -3.1879 1.8929 2.5217 C 0 0 -3.9475 3.0318 1.8792 C 0 0 -5.0082 3.3715 2.6587 O 0 0 -3.6738 3.6023 0.8357 O 0 0 -2.6250 1.5144 -1.3865 C 0 0 -3.5058 2.0587 -2.5154 C 0 0 -2.7796 3.0945 -3.3433 C 0 0 -3.5814 3.6064 -4.3134 O 0 0 -1.6182 3.4438 -3.1843 O 0 0 -3.5226 -0.7740 -2.2851 H 0 0 -4.7242 -1.6640 -0.7427 C 0 0 -4.3734 0.9068 -0.2481 H 0 0 0.2862 0.3292 0.5246 H 0 0 3.5520 2.1839 1.4922 H 0 0 3.8051 -3.5119 -1.2713 H 0 0 0.6903 -1.5863 -1.2187 H 0 0 -2.3300 -3.0782 -2.1962 H 0 0 -0.9496 -1.2605 0.8875 H 0 0 -3.3011 -0.4271 1.4711 H 0 0 6.7157 0.6960 0.1953 H 0 0 5.6794 1.6010 1.2601 H 0 0 4.7622 2.8704 -0.7295 H 0 0 5.8122 1.9185 -1.7946 H 0 0 6.5207 3.0111 -0.5953 H 0 0 6.0718 -2.6536 -0.5100 H 0 0 6.7594 -1.1268 -1.0641 H 0 0 5.6700 -2.0159 -2.1208 H 0 0 3.0063 -5.6571 0.0145 H 0 0 2.5690 -7.8679 -0.6943 H 0 0 0.9611 -7.3812 -1.4692 H 0 0 -0.9148 -6.4570 0.0330 H 0 0 -1.2157 -6.3061 -1.7161 H 0 0 -2.1931 -5.3970 -0.5530 H 0 0 2.7744 3.5119 3.4349 H 0 0 1.5361 4.7614 3.3328 H 0 0 2.5702 4.4546 1.9401 H 0 0 -1.8378 5.6138 2.7418 H 0 0 -2.7936 2.2264 3.4841 H 0 0 -3.9183 1.1136 2.7746 H 0 0 -5.5178 4.1162 2.2742 H 0 0 -1.7226 1.0584 -1.8136 H 0 0 -2.2721 2.3634 -0.7943 H 0 0 -4.3966 2.5309 -2.0865 H 0 0 -3.8161 1.2509 -3.1850 H 0 0 -4.4914 3.2399 -4.3343 H 0 0 -5.6369 -1.1100 -0.9866 H 0 0 -4.7245 -1.8563 0.3351 H 0 0 -4.7786 -2.6331 -1.2504 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 2 > 0.665540000000007 > 124.25775 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2973 3.1172 2.0694 C 0 0 -0.8564 1.9289 1.4034 C 0 0 0.2642 1.2866 0.9055 N 0 0 1.4436 1.9293 1.2146 C 0 0 1.0464 3.1308 1.9549 C 0 0 2.7229 1.6100 0.9677 C 0 0 3.1597 0.3589 0.3130 C 0 0 2.4112 -0.6709 0.0522 N 0 0 3.2558 -1.6126 -0.4921 C 0 0 4.5920 -1.0460 -0.5476 C 0 0 4.5860 0.1984 -0.0484 C 0 0 2.9089 -2.8506 -0.8801 C 0 0 1.5863 -3.3659 -0.8151 C 0 0 0.5325 -2.5251 -1.0902 N 0 0 -0.6480 -3.2185 -1.1112 C 0 0 -0.3672 -4.5431 -0.8194 C 0 0 1.0502 -4.6296 -0.6108 C 0 0 -1.8273 -2.5434 -1.4954 C 0 0 -2.2780 -1.4160 -0.9225 C 0 0 -1.7861 -0.6749 0.1334 N 0 0 -2.7165 0.3421 0.5880 C 0 0 3 0 0 0 -3.5118 0.6336 -0.7262 C 0 0 2 0 0 0 -3.5751 -0.7676 -1.3951 C 0 0 2 0 0 0 -2.1587 1.5604 1.3129 C 0 0 5.6810 1.1972 0.0784 C 0 0 6.3274 1.1665 1.4556 C 0 0 5.7651 -1.7932 -1.0886 C 0 0 1.7617 -5.8327 -0.2978 C 0 0 2.9050 -5.9353 0.3917 C 0 0 -1.3487 -5.6616 -0.7501 C 0 0 2.0139 4.1429 2.4732 C 0 0 -0.9916 4.1948 2.7707 C 0 0 -1.2552 4.1964 3.9615 O 0 0 -1.2659 5.1953 1.9029 O 0 0 -3.2937 2.3489 1.9593 C 0 0 -3.4398 1.9906 3.4215 C 0 0 -4.3660 2.7957 4.0038 O 0 0 -2.8423 1.1072 4.0177 O 0 0 -2.8259 1.6847 -1.6330 C 0 0 -3.6711 2.0596 -2.8543 C 0 0 -3.0338 3.1697 -3.6543 C 0 0 -3.8539 3.5406 -4.6710 O 0 0 -1.9402 3.6735 -3.4472 O 0 0 -3.5917 -0.6963 -2.4870 H 0 0 -4.8055 -1.5546 -0.9359 C 0 0 -4.5188 0.9965 -0.4856 H 0 0 0.2285 0.4278 0.3787 H 0 0 3.5131 2.2730 1.3029 H 0 0 3.6717 -3.5278 -1.2546 H 0 0 0.6238 -1.5416 -1.3082 H 0 0 -2.4176 -3.0045 -2.2838 H 0 0 -1.0659 -1.0643 0.7291 H 0 0 -3.3897 -0.1635 1.2957 H 0 0 5.3047 2.2039 -0.1352 H 0 0 6.4526 1.0121 -0.6776 H 0 0 6.7702 0.1861 1.6622 H 0 0 5.6036 1.3849 2.2473 H 0 0 7.1249 1.9143 1.5139 H 0 0 5.9221 -2.7220 -0.5298 H 0 0 6.6927 -1.2175 -1.0198 H 0 0 5.6104 -2.0421 -2.1437 H 0 0 1.3070 -6.7668 -0.6222 H 0 0 3.3391 -6.9121 0.5797 H 0 0 3.4250 -5.0760 0.7990 H 0 0 -1.2135 -6.2369 0.1716 H 0 0 -1.2157 -6.3345 -1.6034 H 0 0 -2.3807 -5.2974 -0.7630 H 0 0 2.7109 3.6829 3.1815 H 0 0 1.5180 4.9662 2.9960 H 0 0 2.5891 4.5814 1.6509 H 0 0 -1.7253 5.9435 2.3402 H 0 0 -4.2507 2.1227 1.4758 H 0 0 -3.1566 3.4245 1.8419 H 0 0 -4.4863 2.5834 4.9540 H 0 0 -1.8407 1.3296 -1.9608 H 0 0 -2.6479 2.6024 -1.0599 H 0 0 -4.6581 2.4025 -2.5242 H 0 0 -3.7953 1.2016 -3.5212 H 0 0 -3.4618 4.2590 -5.2119 H 0 0 -5.7230 -1.0258 -1.2154 H 0 0 -4.8200 -1.7048 0.1489 H 0 0 -4.8361 -2.5427 -1.4076 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 3 > 0.93159 > 124.5238 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1891 2.9418 2.4838 C 0 0 -0.7280 1.8391 1.6704 C 0 0 0.4073 1.2465 1.1443 N 0 0 1.5765 1.8481 1.5543 C 0 0 1.1572 2.9693 2.4012 C 0 0 2.8620 1.5433 1.3236 C 0 0 3.3186 0.3462 0.5851 C 0 0 2.5775 -0.6514 0.2038 N 0 0 3.4441 -1.5600 -0.3627 C 0 0 4.7851 -1.0033 -0.3067 C 0 0 4.7606 0.2000 0.2840 C 0 0 3.1172 -2.7674 -0.8520 C 0 0 1.7952 -3.2878 -0.9030 C 0 0 0.7385 -2.4348 -1.1114 N 0 0 -0.4306 -3.1378 -1.2301 C 0 0 -0.1408 -4.4845 -1.0641 C 0 0 1.2790 -4.5770 -0.8752 C 0 0 -1.6125 -2.4456 -1.5762 C 0 0 -2.0707 -1.3495 -0.9519 C 0 0 -1.5974 -0.6590 0.1481 N 0 0 -2.5364 0.3483 0.6123 C 0 0 3 0 0 0 -3.2522 0.7228 -0.7218 C 0 0 2 0 0 0 -3.3491 -0.6603 -1.4280 C 0 0 2 0 0 0 -2.0254 1.4983 1.4738 C 0 0 5.8541 1.1757 0.5412 C 0 0 6.4358 1.0283 1.9395 C 0 0 5.9811 -1.7175 -0.8423 C 0 0 2.0937 -5.7398 -0.6861 C 0 0 1.8714 -6.9648 -1.1782 C 0 0 -1.1366 -5.5922 -1.0958 C 0 0 2.1100 3.9174 3.0505 C 0 0 -0.8960 3.9234 3.3046 C 0 0 -1.2828 5.0128 2.9170 O 0 0 -1.0092 3.4554 4.5691 O 0 0 -3.1889 2.1908 2.1819 C 0 0 -3.6781 3.4266 1.4594 C 0 0 -4.9754 3.6713 1.7780 O 0 0 -3.0184 4.1517 0.7311 O 0 0 -2.4540 1.7327 -1.5894 C 0 0 -3.2064 2.2151 -2.8309 C 0 0 -4.4367 3.0172 -2.4878 C 0 0 -4.1471 4.2935 -2.1340 O 0 0 -5.5753 2.5684 -2.5154 O 0 0 -3.3466 -0.5589 -2.5177 H 0 0 -4.6068 -1.4275 -1.0143 C 0 0 -4.2451 1.1339 -0.5066 H 0 0 0.3865 0.4518 0.5240 H 0 0 3.6419 2.1647 1.7502 H 0 0 3.9018 -3.4211 -1.2241 H 0 0 0.8197 -1.4322 -1.2178 H 0 0 -2.1926 -2.8594 -2.3983 H 0 0 -0.8999 -1.0821 0.7478 H 0 0 -3.2485 -0.2054 1.2413 H 0 0 5.4941 2.1997 0.3920 H 0 0 6.6589 1.0445 -0.1912 H 0 0 7.2374 1.7580 2.0924 H 0 0 5.6783 1.1943 2.7121 H 0 0 6.8587 0.0288 2.0878 H 0 0 6.9061 -1.1543 -0.6872 H 0 0 6.1079 -2.6848 -0.3446 H 0 0 5.8778 -1.8894 -1.9189 H 0 0 3.0079 -5.6115 -0.1091 H 0 0 2.5757 -7.7658 -0.9766 H 0 0 1.0166 -7.2035 -1.7991 H 0 0 -1.1395 -6.0730 -2.0787 H 0 0 -0.9118 -6.3448 -0.3337 H 0 0 -2.1489 -5.2252 -0.8964 H 0 0 1.6000 4.6869 3.6379 H 0 0 2.7828 3.3834 3.7297 H 0 0 2.7118 4.4340 2.2955 H 0 0 -1.4602 4.0982 5.1573 H 0 0 -2.9452 2.4532 3.2129 H 0 0 -4.0330 1.4944 2.2659 H 0 0 -5.3098 4.4828 1.3401 H 0 0 -2.1799 2.6070 -0.9950 H 0 0 -1.5072 1.2839 -1.9152 H 0 0 -2.5503 2.8394 -3.4496 H 0 0 -3.5103 1.3838 -3.4745 H 0 0 -3.1934 4.5225 -2.1458 H 0 0 -5.5049 -0.8614 -1.2834 H 0 0 -4.6578 -2.3944 -1.5266 H 0 0 -4.6419 -1.6237 0.0626 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 4 > 0.996880000000004 > 124.58909 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2793 3.2052 2.0272 C 0 0 -0.8581 2.0217 1.3695 C 0 0 0.2520 1.3554 0.8783 N 0 0 1.4411 1.9912 1.1652 C 0 0 1.0643 3.2003 1.9043 C 0 0 2.7138 1.6616 0.8980 C 0 0 3.1273 0.4000 0.2493 C 0 0 2.3820 -0.6506 0.0809 N 0 0 3.2054 -1.6004 -0.4821 C 0 0 4.5226 -1.0150 -0.6554 C 0 0 4.5262 0.2494 -0.2086 C 0 0 2.8484 -2.8578 -0.7919 C 0 0 1.5290 -3.3550 -0.6228 C 0 0 0.4822 -2.5492 -1.0041 N 0 0 -0.7088 -3.2119 -0.8856 C 0 0 -0.4411 -4.4828 -0.4057 C 0 0 0.9821 -4.5655 -0.2222 C 0 0 -1.8772 -2.5591 -1.3330 C 0 0 -2.3146 -1.3915 -0.8347 C 0 0 -1.8266 -0.6111 0.1947 N 0 0 -2.7387 0.4535 0.5692 C 0 0 3 0 0 0 -3.4747 0.7082 -0.7855 C 0 0 2 0 0 0 -3.5717 -0.7243 -1.3826 C 0 0 2 0 0 0 -2.1666 1.6793 1.2697 C 0 0 5.6012 1.2770 -0.2134 C 0 0 6.3756 1.3031 1.0961 C 0 0 5.6657 -1.7620 -1.2563 C 0 0 1.6835 -5.7199 0.2542 C 0 0 2.8685 -5.7454 0.8771 C 0 0 -1.4387 -5.5558 -0.1380 C 0 0 2.0505 4.1924 2.4267 C 0 0 -0.9530 4.2746 2.7602 C 0 0 -1.2606 4.2253 3.9393 O 0 0 -1.1581 5.3277 1.9366 O 0 0 -3.2955 2.5115 1.8691 C 0 0 -3.5307 2.1456 3.3179 C 0 0 -4.5078 2.9318 3.8401 O 0 0 -2.9532 1.2757 3.9525 O 0 0 -2.7083 1.6834 -1.7131 C 0 0 -3.4724 2.0155 -2.9985 C 0 0 -2.7547 3.0597 -3.8192 C 0 0 -3.4724 3.3496 -4.9348 O 0 0 -1.6849 3.5832 -3.5472 O 0 0 -3.5513 -0.7103 -2.4765 H 0 0 -4.8446 -1.4411 -0.9258 C 0 0 -4.4733 1.1240 -0.6034 H 0 0 0.2000 0.4971 0.3522 H 0 0 3.5168 2.3196 1.2120 H 0 0 3.5861 -3.5537 -1.1818 H 0 0 0.5830 -1.6114 -1.3697 H 0 0 -2.4506 -3.0520 -2.1138 H 0 0 -1.1265 -0.9829 0.8243 H 0 0 -3.4526 -0.0023 1.2705 H 0 0 5.1792 2.2677 -0.4172 H 0 0 6.3015 1.0875 -1.0351 H 0 0 6.8645 0.3414 1.2842 H 0 0 5.7234 1.5245 1.9468 H 0 0 7.1527 2.0731 1.0588 H 0 0 5.8873 -2.6622 -0.6734 H 0 0 6.5818 -1.1651 -1.2867 H 0 0 5.4341 -2.0598 -2.2842 H 0 0 1.1849 -6.6793 0.1290 H 0 0 3.2882 -6.6911 1.2057 H 0 0 3.4406 -4.8508 1.0933 H 0 0 -2.4657 -5.1943 -0.2522 H 0 0 -1.3317 -5.9322 0.8849 H 0 0 -1.2949 -6.3897 -0.8328 H 0 0 2.7470 3.7135 3.1228 H 0 0 1.5709 5.0153 2.9649 H 0 0 2.6245 4.6336 1.6052 H 0 0 -1.6033 6.0711 2.3962 H 0 0 -4.2332 2.3329 1.3307 H 0 0 -3.1065 3.5816 1.7755 H 0 0 -4.6853 2.7137 4.7800 H 0 0 -1.7198 1.2801 -1.9676 H 0 0 -2.5289 2.6254 -1.1808 H 0 0 -4.4650 2.4049 -2.7458 H 0 0 -3.5852 1.1253 -3.6236 H 0 0 -3.0265 4.0249 -5.4894 H 0 0 -5.7319 -0.8939 -1.2620 H 0 0 -4.9000 -1.5360 0.1640 H 0 0 -4.8975 -2.4505 -1.3486 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 5 > 1.0219 > 124.61411 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1263 3.0192 2.4125 C 0 0 -0.6815 1.8985 1.6338 C 0 0 0.4443 1.2889 1.1066 N 0 0 1.6209 1.9003 1.4796 C 0 0 1.2181 3.0429 2.3052 C 0 0 2.9023 1.5880 1.2374 C 0 0 3.3472 0.3693 0.5282 C 0 0 2.5987 -0.6359 0.1828 N 0 0 3.4562 -1.5623 -0.3675 C 0 0 4.7998 -1.0095 -0.3401 C 0 0 4.7852 0.2098 0.2173 C 0 0 3.1208 -2.7811 -0.8215 C 0 0 1.7991 -3.3048 -0.8427 C 0 0 0.7322 -2.4585 -1.0263 N 0 0 -0.4340 -3.1700 -1.1247 C 0 0 -0.1317 -4.5148 -0.9650 C 0 0 1.2914 -4.5972 -0.8014 C 0 0 -1.6295 -2.4917 -1.4519 C 0 0 -2.0780 -1.3792 -0.8504 C 0 0 -1.5810 -0.6440 0.2089 N 0 0 -2.5134 0.3775 0.6581 C 0 0 3 0 0 0 -3.2721 0.6917 -0.6706 C 0 0 2 0 0 0 -3.3769 -0.7216 -1.3131 C 0 0 2 0 0 0 -1.9836 1.5591 1.4643 C 0 0 5.8845 1.1869 0.4397 C 0 0 6.4748 1.0757 1.8379 C 0 0 5.9890 -1.7436 -0.8641 C 0 0 2.1169 -5.7545 -0.6246 C 0 0 1.8934 -6.9823 -1.1088 C 0 0 -1.1198 -5.6300 -0.9825 C 0 0 2.1845 3.9992 2.9221 C 0 0 -0.8131 4.0063 3.2440 C 0 0 -1.1595 5.1152 2.8735 O 0 0 -0.9506 3.5208 4.4991 O 0 0 -3.1317 2.2841 2.1648 C 0 0 -3.5628 3.5551 1.4669 C 0 0 -4.8078 3.9105 1.8797 O 0 0 -2.9033 4.2164 0.6803 O 0 0 -2.5073 1.6765 -1.5958 C 0 0 -3.2534 2.0585 -2.8804 C 0 0 -4.4910 2.8963 -2.6474 C 0 0 -5.1940 3.0718 -3.7975 O 0 0 -4.8320 3.3851 -1.5802 O 0 0 -3.4108 -0.6717 -2.4053 H 0 0 -4.6137 -1.4816 -0.8269 C 0 0 -4.2633 1.1003 -0.4453 H 0 0 0.4121 0.4806 0.5050 H 0 0 3.6886 2.2207 1.6348 H 0 0 3.9012 -3.4439 -1.1868 H 0 0 0.8045 -1.4554 -1.1345 H 0 0 -2.2337 -2.9347 -2.2408 H 0 0 -0.8646 -1.0393 0.8050 H 0 0 -3.2037 -0.1539 1.3295 H 0 0 5.5283 2.2081 0.2637 H 0 0 6.6836 1.0313 -0.2942 H 0 0 7.2847 1.8015 1.9633 H 0 0 5.7253 1.2724 2.6112 H 0 0 6.8883 0.0766 2.0140 H 0 0 5.8771 -1.9464 -1.9343 H 0 0 6.9169 -1.1796 -0.7322 H 0 0 6.1161 -2.6968 -0.3398 H 0 0 3.0410 -5.6190 -0.0650 H 0 0 2.6064 -7.7779 -0.9175 H 0 0 1.0288 -7.2288 -1.7128 H 0 0 -1.1316 -6.1128 -1.9647 H 0 0 -0.8796 -6.3793 -0.2220 H 0 0 -2.1327 -5.2716 -0.7716 H 0 0 2.7755 4.5002 2.1481 H 0 0 1.6868 4.7806 3.5040 H 0 0 2.8667 3.4753 3.5997 H 0 0 -1.3897 4.1654 5.0941 H 0 0 -2.8892 2.5097 3.2051 H 0 0 -4.0080 1.6250 2.2161 H 0 0 -5.1062 4.7434 1.4562 H 0 0 -2.2723 2.5949 -1.0534 H 0 0 -1.5413 1.2422 -1.8830 H 0 0 -2.5788 2.6538 -3.5073 H 0 0 -3.5356 1.1658 -3.4448 H 0 0 -4.8096 2.6390 -4.5898 H 0 0 -5.5252 -0.9361 -1.0934 H 0 0 -4.6706 -2.4707 -1.2942 H 0 0 -4.6147 -1.6299 0.2579 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 6 > 1.09135000000001 > 124.68356 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2161 3.2079 1.9424 C 0 0 -0.7549 2.0158 1.2656 C 0 0 0.3828 1.3418 0.8558 N 0 0 1.5521 1.9751 1.2167 C 0 0 1.1319 3.2021 1.9005 C 0 0 2.8381 1.6284 1.0577 C 0 0 3.2932 0.3486 0.4741 C 0 0 2.5409 -0.6658 0.1669 N 0 0 3.4038 -1.6465 -0.2694 C 0 0 4.7561 -1.1186 -0.2142 C 0 0 4.7412 0.1392 0.2501 C 0 0 3.0602 -2.8874 -0.6510 C 0 0 1.7244 -3.3708 -0.7018 C 0 0 0.7093 -2.5158 -1.0567 N 0 0 -0.4791 -3.1900 -1.1387 C 0 0 -0.2455 -4.5164 -0.8056 C 0 0 1.1613 -4.6304 -0.5438 C 0 0 -1.6221 -2.5022 -1.6029 C 0 0 -2.0863 -1.3551 -1.0827 C 0 0 -1.6469 -0.5971 -0.0158 N 0 0 -2.5856 0.4454 0.3569 C 0 0 3 0 0 0 -3.2938 0.7191 -1.0100 C 0 0 2 0 0 0 -3.3395 -0.6965 -1.6506 C 0 0 2 0 0 0 -2.0551 1.6714 1.0902 C 0 0 5.8495 1.1108 0.4518 C 0 0 6.3621 1.1061 1.8844 C 0 0 5.9516 -1.9113 -0.6258 C 0 0 1.9257 -5.7848 -0.1763 C 0 0 1.6673 -7.0576 -0.4998 C 0 0 -1.2802 -5.5867 -0.7495 C 0 0 2.0843 4.2124 2.4494 C 0 0 -0.9287 4.3065 2.5912 C 0 0 -1.2627 5.3419 2.0395 O 0 0 -1.1219 4.0138 3.8966 O 0 0 -3.2162 2.5032 1.6263 C 0 0 -3.5078 2.1637 3.0708 C 0 0 -4.4467 3.0124 3.5642 O 0 0 -3.0059 1.2595 3.7216 O 0 0 -2.5324 1.7333 -1.9034 C 0 0 -3.3031 2.1440 -3.1632 C 0 0 -4.4962 3.0194 -2.8624 C 0 0 -5.3056 3.0966 -3.9495 O 0 0 -4.7129 3.6079 -1.8138 O 0 0 -3.2835 -0.6482 -2.7429 H 0 0 -4.6114 -1.4514 -1.2559 C 0 0 -4.3079 1.0959 -0.8347 H 0 0 0.3644 0.4732 0.3446 H 0 0 3.6169 2.2890 1.4227 H 0 0 3.8371 -3.5968 -0.9243 H 0 0 0.8307 -1.5354 -1.2744 H 0 0 -2.1729 -2.9700 -2.4157 H 0 0 -0.9737 -0.9856 0.6331 H 0 0 -3.3108 -0.0329 1.0315 H 0 0 5.5263 2.1202 0.1738 H 0 0 6.6831 0.8806 -0.2216 H 0 0 6.7510 0.1202 2.1612 H 0 0 5.5748 1.3721 2.5970 H 0 0 7.1749 1.8311 1.9956 H 0 0 6.8850 -1.3574 -0.4899 H 0 0 5.8851 -2.1884 -1.6831 H 0 0 6.0321 -2.8262 -0.0292 H 0 0 2.8312 -5.6107 0.4028 H 0 0 2.3354 -7.8466 -0.1693 H 0 0 0.8177 -7.3513 -1.1038 H 0 0 -1.1267 -6.2358 0.1182 H 0 0 -1.2478 -6.1952 -1.6586 H 0 0 -2.2875 -5.1662 -0.6620 H 0 0 2.7286 3.7614 3.2113 H 0 0 1.5727 5.0586 2.9177 H 0 0 2.7161 4.6180 1.6522 H 0 0 -1.5874 4.7366 4.3690 H 0 0 -4.1325 2.3066 1.0589 H 0 0 -3.0321 3.5723 1.5152 H 0 0 -4.6624 2.8113 4.4998 H 0 0 -1.5669 1.3101 -2.2075 H 0 0 -2.3080 2.6425 -1.3348 H 0 0 -3.6398 1.2636 -3.7180 H 0 0 -2.6368 2.7222 -3.8138 H 0 0 -6.0833 3.6713 -3.7846 H 0 0 -5.4986 -0.9137 -1.6068 H 0 0 -4.6996 -1.5758 -0.1713 H 0 0 -4.6297 -2.4497 -1.7066 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 7 > 1.15683 > 124.74904 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1383 3.0535 2.2722 C 0 0 -0.6983 1.8959 1.5553 C 0 0 0.4208 1.2813 1.0183 N 0 0 1.6001 1.9105 1.3519 C 0 0 1.2037 3.0836 2.1362 C 0 0 2.8789 1.5908 1.1059 C 0 0 3.3193 0.3421 0.4472 C 0 0 2.5646 -0.6647 0.1203 N 0 0 3.4203 -1.6202 -0.3814 C 0 0 4.7708 -1.0847 -0.3423 C 0 0 4.7611 0.1543 0.1699 C 0 0 3.0805 -2.8484 -0.8046 C 0 0 1.7551 -3.3634 -0.8393 C 0 0 0.6924 -2.5118 -1.0228 N 0 0 -0.4764 -3.2174 -1.1312 C 0 0 -0.1807 -4.5643 -0.9766 C 0 0 1.2413 -4.6539 -0.8087 C 0 0 -1.6677 -2.5327 -1.4606 C 0 0 -2.1089 -1.4163 -0.8612 C 0 0 -1.6063 -0.6838 0.1979 N 0 0 -2.5338 0.3402 0.6490 C 0 0 3 0 0 0 -3.2887 0.6606 -0.6782 C 0 0 2 0 0 0 -3.4021 -0.7480 -1.3271 C 0 0 2 0 0 0 -1.9984 1.5283 1.4413 C 0 0 5.8700 1.1228 0.3807 C 0 0 6.4235 1.0603 1.7969 C 0 0 5.9622 -1.8530 -0.8079 C 0 0 2.0601 -5.8162 -0.6376 C 0 0 1.8422 -7.0328 -1.1511 C 0 0 -1.1736 -5.6745 -1.0043 C 0 0 2.1714 4.0846 2.6762 C 0 0 -0.8260 4.0982 3.0279 C 0 0 -1.2554 5.1371 2.5553 O 0 0 -0.8702 3.7540 4.3352 O 0 0 -3.1337 2.2263 2.1886 C 0 0 -3.7335 3.3832 1.4217 C 0 0 -5.0224 3.5791 1.8040 O 0 0 -3.1604 4.0925 0.6095 O 0 0 -2.5177 1.6357 -1.6075 C 0 0 -3.2945 2.0603 -2.8541 C 0 0 -4.4870 2.9214 -2.5192 C 0 0 -5.6498 2.2242 -2.4935 O 0 0 -4.4167 4.1191 -2.2756 O 0 0 -3.4301 -0.6885 -2.4196 H 0 0 -4.6473 -1.4996 -0.8506 C 0 0 -4.2756 1.0782 -0.4492 H 0 0 0.3844 0.4440 0.4588 H 0 0 3.6675 2.2419 1.4667 H 0 0 3.8623 -3.5287 -1.1329 H 0 0 0.7695 -1.5084 -1.1249 H 0 0 -2.2743 -2.9729 -2.2493 H 0 0 -0.8890 -1.0795 0.7921 H 0 0 -3.2252 -0.1887 1.3207 H 0 0 5.5347 2.1409 0.1543 H 0 0 6.6852 0.9260 -0.3252 H 0 0 7.2298 1.7907 1.9180 H 0 0 5.6537 1.2824 2.5428 H 0 0 6.8330 0.0684 2.0174 H 0 0 5.8790 -2.0865 -1.8746 H 0 0 6.8956 -1.3008 -0.6649 H 0 0 6.0580 -2.7915 -0.2510 H 0 0 2.9738 -5.6942 -0.0581 H 0 0 2.5489 -7.8352 -0.9635 H 0 0 0.9875 -7.2620 -1.7763 H 0 0 -1.2070 -6.1283 -1.9998 H 0 0 -0.9227 -6.4475 -0.2714 H 0 0 -2.1799 -5.3164 -0.7617 H 0 0 1.6744 4.9079 3.1979 H 0 0 2.8559 3.6129 3.3892 H 0 0 2.7607 4.5267 1.8659 H 0 0 -1.3131 4.4402 4.8787 H 0 0 -2.8259 2.5763 3.1753 H 0 0 -3.9340 1.5035 2.3931 H 0 0 -5.4278 4.3410 1.3374 H 0 0 -2.2387 2.5387 -1.0591 H 0 0 -1.5741 1.1790 -1.9314 H 0 0 -2.6434 2.6622 -3.5011 H 0 0 -3.6022 1.2094 -3.4689 H 0 0 -5.5706 1.2663 -2.6891 H 0 0 -5.5526 -0.9493 -1.1269 H 0 0 -4.7058 -2.4896 -1.3155 H 0 0 -4.6583 -1.6437 0.2347 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 8 > 1.26617 > 124.85838 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1799 3.0496 2.1321 C 0 0 -0.7262 1.9194 1.3619 C 0 0 0.4062 1.2339 0.9564 N 0 0 1.5784 1.8030 1.4055 C 0 0 1.1675 2.9944 2.1549 C 0 0 2.8593 1.4294 1.2675 C 0 0 3.2984 0.1879 0.5961 C 0 0 2.5344 -0.8047 0.2502 N 0 0 3.3815 -1.7605 -0.2644 C 0 0 4.7380 -1.2444 -0.2051 C 0 0 4.7397 -0.0107 0.3212 C 0 0 3.0169 -2.9726 -0.7139 C 0 0 1.6720 -3.4275 -0.7637 C 0 0 0.6897 -2.5370 -1.1309 N 0 0 -0.5178 -3.1702 -1.2530 C 0 0 -0.3307 -4.5056 -0.9369 C 0 0 1.0586 -4.6625 -0.6088 C 0 0 -1.6202 -2.4347 -1.7398 C 0 0 -2.0691 -1.2942 -1.1920 C 0 0 -1.6508 -0.5994 -0.0745 N 0 0 -2.5681 0.4598 0.3036 C 0 0 3 0 0 0 -3.2005 0.8195 -1.0803 C 0 0 2 0 0 0 -3.2708 -0.5648 -1.7835 C 0 0 2 0 0 0 -2.0285 1.6288 1.1184 C 0 0 5.8620 0.9246 0.6044 C 0 0 5.9471 2.0458 -0.4208 C 0 0 5.9151 -2.0206 -0.6938 C 0 0 1.6796 -5.8992 -0.2390 C 0 0 2.7656 -6.0588 0.5280 C 0 0 -1.3706 -5.5722 -0.9501 C 0 0 2.1255 3.9275 2.8185 C 0 0 -0.8888 4.1250 2.8227 C 0 0 -1.2957 4.0677 3.9709 O 0 0 -0.9959 5.1955 2.0029 O 0 0 -3.1834 2.4682 1.6564 C 0 0 -3.5404 2.0614 3.0686 C 0 0 -4.5110 2.8794 3.5525 O 0 0 -3.0573 1.1365 3.7044 O 0 0 -2.3595 1.8460 -1.8826 C 0 0 -2.9879 2.2778 -3.2088 C 0 0 -4.3141 2.9660 -3.0240 C 0 0 -4.1599 4.1858 -2.4537 O 0 0 -5.3947 2.4923 -3.3447 O 0 0 -3.1675 -0.4749 -2.8691 H 0 0 -4.5855 -1.2859 -1.4746 C 0 0 -4.2058 1.2311 -0.9328 H 0 0 0.3819 0.4001 0.3902 H 0 0 3.6436 2.0378 1.7043 H 0 0 3.7765 -3.6727 -1.0509 H 0 0 0.8490 -1.5604 -1.3410 H 0 0 -2.1465 -2.8517 -2.5951 H 0 0 -1.0168 -1.0368 0.5829 H 0 0 -3.3406 -0.0212 0.9214 H 0 0 6.8166 0.3870 0.6124 H 0 0 5.7616 1.3452 1.6109 H 0 0 5.0379 2.6552 -0.4309 H 0 0 6.1005 1.6469 -1.4293 H 0 0 6.7896 2.7051 -0.1881 H 0 0 6.0422 -2.9369 -0.1079 H 0 0 6.8477 -1.4540 -0.6231 H 0 0 5.7861 -2.2943 -1.7463 H 0 0 1.1982 -6.8103 -0.5893 H 0 0 3.1300 -7.0569 0.7496 H 0 0 3.3047 -5.2269 0.9658 H 0 0 -2.3776 -5.1560 -1.0551 H 0 0 -1.3465 -6.1458 -0.0179 H 0 0 -1.1982 -6.2579 -1.7857 H 0 0 2.7238 3.3979 3.5673 H 0 0 1.6202 4.7505 3.3325 H 0 0 2.8015 4.3727 2.0810 H 0 0 -1.4594 5.9433 2.4366 H 0 0 -4.0815 2.3311 1.0436 H 0 0 -2.9639 3.5357 1.6131 H 0 0 -4.7665 2.6382 4.4684 H 0 0 -1.3617 1.4384 -2.0871 H 0 0 -2.2092 2.7465 -1.2760 H 0 0 -3.1300 1.4303 -3.8861 H 0 0 -2.3190 2.9710 -3.7330 H 0 0 -5.0195 4.6412 -2.3280 H 0 0 -5.4367 -0.7002 -1.8380 H 0 0 -4.7245 -1.4521 -0.4011 H 0 0 -4.6212 -2.2630 -1.9685 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 9 > 1.34150000000001 > 124.93371 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1183 3.1761 2.0096 C 0 0 -0.6705 1.9985 1.3193 C 0 0 0.4587 1.3187 0.8968 N 0 0 1.6353 1.9295 1.2722 C 0 0 1.2296 3.1492 1.9773 C 0 0 2.9169 1.5694 1.1088 C 0 0 3.3564 0.2969 0.4985 C 0 0 2.5924 -0.7034 0.1746 N 0 0 3.4435 -1.6837 -0.2846 C 0 0 4.8014 -1.1712 -0.2234 C 0 0 4.8013 0.0773 0.2653 C 0 0 3.0858 -2.9122 -0.6923 C 0 0 1.7454 -3.3811 -0.7516 C 0 0 0.7363 -2.5078 -1.0782 N 0 0 -0.4579 -3.1699 -1.1759 C 0 0 -0.2341 -4.5072 -0.8815 C 0 0 1.1722 -4.6401 -0.6283 C 0 0 -1.5971 -2.4614 -1.6178 C 0 0 -2.0475 -1.3208 -1.0721 C 0 0 -1.5945 -0.5867 0.0057 N 0 0 -2.5215 0.4576 0.4035 C 0 0 3 0 0 0 -3.2364 0.7603 -0.9541 C 0 0 2 0 0 0 -3.3001 -0.6428 -1.6171 C 0 0 2 0 0 0 -1.9747 1.6675 1.1503 C 0 0 5.9200 1.0336 0.4812 C 0 0 6.4401 0.9947 1.9107 C 0 0 5.9874 -1.9681 -0.6541 C 0 0 1.9278 -5.8117 -0.2992 C 0 0 1.6612 -7.0704 -0.6683 C 0 0 -1.2774 -5.5703 -0.8533 C 0 0 2.1933 4.1349 2.5499 C 0 0 -0.8209 4.2759 2.6673 C 0 0 -1.1620 4.2847 3.8382 O 0 0 -1.0034 5.2867 1.7874 O 0 0 -3.1235 2.4975 1.7150 C 0 0 -3.3794 2.1556 3.1659 C 0 0 -4.3193 2.9919 3.6783 O 0 0 -2.8501 1.2604 3.8073 O 0 0 -2.4730 1.7895 -1.8276 C 0 0 -3.1851 2.1641 -3.1284 C 0 0 -4.5236 2.8114 -2.8912 C 0 0 -4.3838 4.0470 -2.3525 O 0 0 -5.6017 2.2960 -3.1502 O 0 0 -3.2570 -0.5796 -2.7086 H 0 0 -4.5741 -1.3936 -1.2206 C 0 0 -4.2451 1.1448 -0.7635 H 0 0 0.4297 0.4564 0.3752 H 0 0 3.7034 2.2127 1.4883 H 0 0 3.8549 -3.6229 -0.9834 H 0 0 0.8654 -1.5229 -1.2693 H 0 0 -2.1591 -2.9089 -2.4345 H 0 0 -0.9203 -0.9931 0.6425 H 0 0 -3.2450 -0.0251 1.0767 H 0 0 5.6054 2.0515 0.2252 H 0 0 6.7476 0.8089 -0.2014 H 0 0 6.8197 -0.0007 2.1655 H 0 0 5.6596 1.2548 2.6327 H 0 0 7.2613 1.7086 2.0321 H 0 0 6.0610 -2.8942 -0.0742 H 0 0 6.9266 -1.4259 -0.5123 H 0 0 5.9140 -2.2255 -1.7159 H 0 0 2.8336 -5.6639 0.2868 H 0 0 2.3229 -7.8757 -0.3656 H 0 0 0.8110 -7.3361 -1.2841 H 0 0 -2.2804 -5.1445 -0.7448 H 0 0 -1.1236 -6.2492 -0.0089 H 0 0 -1.2561 -6.1490 -1.7819 H 0 0 2.8306 3.6591 3.3028 H 0 0 1.6913 4.9764 3.0366 H 0 0 2.8316 4.5502 1.7629 H 0 0 -1.4620 6.0505 2.1977 H 0 0 -4.0532 2.3001 1.1697 H 0 0 -2.9425 3.5671 1.6009 H 0 0 -4.5102 2.7919 4.6195 H 0 0 -1.4749 1.4075 -2.0747 H 0 0 -2.3192 2.7109 -1.2544 H 0 0 -3.3319 1.2946 -3.7760 H 0 0 -2.5692 2.8653 -3.7041 H 0 0 -5.2515 4.4760 -2.1936 H 0 0 -5.4604 -0.8431 -1.5535 H 0 0 -4.6520 -1.5346 -0.1374 H 0 0 -4.6052 -2.3842 -1.6869 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 10 > 1.53855 > 125.13076 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1892 3.4560 1.4075 C 0 0 -0.3736 2.2919 0.7019 C 0 0 0.6533 1.3673 0.7478 N 0 0 1.8162 1.8713 1.2889 C 0 0 1.4713 3.2176 1.7552 C 0 0 3.0462 1.3414 1.3751 C 0 0 3.3865 0.0064 0.8380 C 0 0 2.5363 -0.9296 0.5417 N 0 0 3.2865 -1.9965 0.1047 C 0 0 4.6876 -1.6102 0.1628 C 0 0 4.8039 -0.3540 0.6209 C 0 0 2.8071 -3.1873 -0.2959 C 0 0 1.4290 -3.5555 -0.3288 C 0 0 0.4770 -2.7271 0.2145 N 0 0 -0.7766 -3.2569 0.0790 C 0 0 -0.6477 -4.4921 -0.5388 C 0 0 0.7549 -4.6809 -0.7903 C 0 0 -1.8829 -2.5490 0.6070 C 0 0 -2.1081 -1.2373 0.4200 C 0 0 -1.4175 -0.2997 -0.3150 N 0 0 -2.1464 0.9305 -0.5950 C 0 0 3 0 0 0 -3.5914 0.5428 -0.1122 C 0 0 2 0 0 0 -3.3684 -0.5787 0.9378 C 0 0 2 0 0 0 -1.5739 2.1905 0.0738 C 0 0 6.0060 0.4824 0.8820 C 0 0 6.2449 1.5032 -0.2208 C 0 0 5.7922 -2.5250 -0.2495 C 0 0 1.4125 -5.7900 -1.4145 C 0 0 1.0437 -7.0754 -1.3526 C 0 0 -1.7710 -5.4091 -0.8812 C 0 0 2.4133 4.0911 2.5141 C 0 0 -0.4900 4.6775 1.8385 C 0 0 -0.2992 5.7869 1.3690 O 0 0 -1.3206 4.3929 2.8674 O 0 0 -2.4662 3.4081 -0.1540 C 0 0 -1.8451 4.3814 -1.1337 C 0 0 -2.5125 5.5640 -1.0961 O 0 0 -0.9091 4.1574 -1.8864 O 0 0 -4.4594 0.0107 -1.2844 C 0 0 -4.9051 1.0910 -2.2740 C 0 0 -5.9266 2.0374 -1.6914 C 0 0 -5.9999 3.1672 -2.4402 O 0 0 -6.6201 1.8310 -0.7069 O 0 0 -4.2149 -1.2759 0.9481 H 0 0 -3.1773 -0.0308 2.3524 C 0 0 -4.1244 1.3735 0.3608 H 0 0 0.6097 0.4685 0.2942 H 0 0 3.8538 1.9085 1.8242 H 0 0 3.5113 -3.9478 -0.6234 H 0 0 0.6732 -1.8412 0.6597 H 0 0 -2.6218 -3.1338 1.1500 H 0 0 -0.6306 -0.5840 -0.8853 H 0 0 -2.1252 1.1027 -1.6768 H 0 0 6.8978 -0.1473 0.9747 H 0 0 5.9116 0.9913 1.8475 H 0 0 5.4055 2.1993 -0.3163 H 0 0 6.3912 1.0116 -1.1886 H 0 0 7.1433 2.0896 -0.0022 H 0 0 6.7750 -2.0505 -0.1794 H 0 0 5.6631 -2.8413 -1.2901 H 0 0 5.8121 -3.4164 0.3863 H 0 0 2.3222 -5.5756 -1.9723 H 0 0 1.6326 -7.8338 -1.8585 H 0 0 0.1775 -7.4112 -0.7954 H 0 0 -1.8520 -6.2056 -0.1350 H 0 0 -1.6230 -5.8608 -1.8670 H 0 0 -2.7277 -4.8774 -0.9117 H 0 0 1.9502 5.0306 2.8297 H 0 0 3.2815 4.3468 1.8977 H 0 0 2.7646 3.5843 3.4191 H 0 0 -1.7824 5.1931 3.1972 H 0 0 -2.7073 3.9009 0.7897 H 0 0 -3.4221 3.1280 -0.6040 H 0 0 -2.1420 6.2109 -1.7336 H 0 0 -5.3507 -0.4832 -0.8770 H 0 0 -3.9053 -0.7580 -1.8378 H 0 0 -5.3716 0.6104 -3.1415 H 0 0 -4.0451 1.6669 -2.6285 H 0 0 -6.6660 3.7950 -2.0875 H 0 0 -4.0664 0.5232 2.6715 H 0 0 -2.3167 0.6401 2.4320 H 0 0 -3.0218 -0.8493 3.0640 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 11 > 1.71153000000001 > 125.30374 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3810 3.1324 2.1329 C 0 0 -0.9683 1.9595 1.4627 C 0 0 0.1350 1.3130 0.9327 N 0 0 1.3256 1.9507 1.2043 C 0 0 0.9591 3.1388 1.9801 C 0 0 2.5918 1.6390 0.8901 C 0 0 2.9918 0.4129 0.1678 C 0 0 2.2337 -0.6152 -0.0717 N 0 0 3.0450 -1.5327 -0.7005 C 0 0 4.3720 -0.9555 -0.8264 C 0 0 4.3891 0.2793 -0.3034 C 0 0 2.6791 -2.7615 -1.1000 C 0 0 1.3644 -3.2812 -0.9627 C 0 0 0.2972 -2.4461 -1.2010 N 0 0 -0.8817 -3.1408 -1.1484 C 0 0 -0.5842 -4.4604 -0.8504 C 0 0 0.8425 -4.5424 -0.7129 C 0 0 -2.0798 -2.4694 -1.4765 C 0 0 -2.5062 -1.3483 -0.8733 C 0 0 -1.9615 -0.6187 0.1657 N 0 0 -2.8640 0.3935 0.6801 C 0 0 3 0 0 0 -3.7489 0.6845 -0.5716 C 0 0 2 0 0 0 -3.8233 -0.6950 -1.2793 C 0 0 2 0 0 0 -2.2762 1.6060 1.3927 C 0 0 5.4954 1.2662 -0.1759 C 0 0 5.3923 2.3789 -1.2088 C 0 0 5.5060 -1.6795 -1.4721 C 0 0 1.5712 -5.7391 -0.4153 C 0 0 2.7569 -5.8286 0.2006 C 0 0 -1.5593 -5.5778 -0.7095 C 0 0 1.9496 4.1319 2.4912 C 0 0 -1.0442 4.1967 2.8830 C 0 0 -1.2900 4.1603 4.0770 O 0 0 -1.3127 5.2327 2.0561 O 0 0 -3.3856 2.4008 2.0763 C 0 0 -3.5150 2.0134 3.5329 C 0 0 -4.4416 2.8005 4.1390 O 0 0 -2.9035 1.1251 4.1075 O 0 0 -3.2549 1.8157 -1.5072 C 0 0 -1.9244 1.5955 -2.2306 C 0 0 -1.5198 2.8066 -3.0361 C 0 0 -0.2972 2.6073 -3.5928 O 0 0 -2.1759 3.8258 -3.1886 O 0 0 -3.8912 -0.5755 -2.3669 H 0 0 -5.0285 -1.5077 -0.7972 C 0 0 -4.7519 0.9844 -0.2402 H 0 0 0.0792 0.4651 0.3905 H 0 0 3.3969 2.2952 1.2015 H 0 0 3.4173 -3.4264 -1.5402 H 0 0 0.3757 -1.4660 -1.4386 H 0 0 -2.7024 -2.9260 -2.2422 H 0 0 -1.2129 -1.0164 0.7195 H 0 0 -3.4900 -0.1239 1.4224 H 0 0 6.4659 0.7714 -0.2924 H 0 0 5.5106 1.6925 0.8330 H 0 0 4.4638 2.9482 -1.0991 H 0 0 5.4264 1.9766 -2.2271 H 0 0 6.2284 3.0765 -1.0949 H 0 0 5.7542 -2.5858 -0.9097 H 0 0 6.4124 -1.0704 -1.5290 H 0 0 5.2478 -1.9649 -2.4975 H 0 0 1.0953 -6.6800 -0.6853 H 0 0 3.2000 -6.8021 0.3848 H 0 0 3.3047 -4.9618 0.5512 H 0 0 -1.3916 -6.1189 0.2274 H 0 0 -1.4524 -6.2809 -1.5417 H 0 0 -2.5925 -5.2167 -0.7020 H 0 0 1.4768 4.9438 3.0520 H 0 0 2.4996 4.5886 1.6616 H 0 0 2.6672 3.6498 3.1633 H 0 0 -1.7499 5.9734 2.5277 H 0 0 -4.3545 2.2044 1.6046 H 0 0 -3.2309 3.4762 1.9810 H 0 0 -4.5508 2.5699 5.0862 H 0 0 -3.2114 2.7546 -0.9410 H 0 0 -4.0306 1.9779 -2.2687 H 0 0 -2.0011 0.7517 -2.9235 H 0 0 -1.1241 1.3999 -1.5150 H 0 0 -0.0095 3.3786 -4.1262 H 0 0 -5.9610 -0.9814 -1.0275 H 0 0 -5.0000 -1.6856 0.2833 H 0 0 -5.0684 -2.4829 -1.2943 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 12 > 1.72968 > 125.32189 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1417 3.2362 1.8651 C 0 0 -0.6841 2.0266 1.2230 C 0 0 0.4500 1.3569 0.7974 N 0 0 1.6214 1.9967 1.1387 C 0 0 1.2054 3.2386 1.7979 C 0 0 2.9058 1.6414 0.9866 C 0 0 3.3560 0.3413 0.4434 C 0 0 2.5954 -0.6594 0.1115 N 0 0 3.4543 -1.6645 -0.2742 C 0 0 4.8148 -1.1665 -0.1620 C 0 0 4.8079 0.0955 0.2906 C 0 0 3.1038 -2.9027 -0.6581 C 0 0 1.7654 -3.3708 -0.7628 C 0 0 0.7634 -2.4981 -1.1131 N 0 0 -0.4285 -3.1606 -1.2354 C 0 0 -0.2091 -4.4993 -0.9455 C 0 0 1.1911 -4.6317 -0.6619 C 0 0 -1.5651 -2.4530 -1.6855 C 0 0 -2.0270 -1.3185 -1.1362 C 0 0 -1.5805 -0.5841 -0.0563 N 0 0 -2.5215 0.4409 0.3562 C 0 0 3 0 0 0 -3.2615 0.7363 -0.9906 C 0 0 2 0 0 0 -3.2935 -0.6592 -1.6714 C 0 0 2 0 0 0 -1.9841 1.6632 1.0907 C 0 0 5.9290 1.0411 0.5404 C 0 0 6.3522 1.0548 2.0022 C 0 0 6.0092 -1.9909 -0.5105 C 0 0 1.9385 -5.8046 -0.3191 C 0 0 1.6812 -7.0622 -0.6981 C 0 0 -1.2511 -5.5643 -0.9426 C 0 0 2.1603 4.2754 2.2900 C 0 0 -0.8541 4.3628 2.4640 C 0 0 -1.2278 5.3518 1.8556 O 0 0 -1.0025 4.1540 3.7912 O 0 0 -3.1373 2.4646 1.6866 C 0 0 -3.3120 2.1490 3.1558 C 0 0 -4.2246 2.9918 3.7054 O 0 0 -2.7474 1.2646 3.7819 O 0 0 -2.5429 1.7965 -1.8647 C 0 0 -3.2934 2.1707 -3.1446 C 0 0 -4.6430 2.7802 -2.8708 C 0 0 -4.5248 3.9927 -2.2765 O 0 0 -5.7118 2.2578 -3.1516 O 0 0 -3.2509 -0.5814 -2.7621 H 0 0 -4.5512 -1.4417 -1.2848 C 0 0 -4.2779 1.0900 -0.7812 H 0 0 0.4288 0.4749 0.3102 H 0 0 3.6862 2.3094 1.3339 H 0 0 3.8811 -3.6270 -0.8883 H 0 0 0.8949 -1.5120 -1.2952 H 0 0 -2.1235 -2.9031 -2.5031 H 0 0 -0.8997 -0.9861 0.5763 H 0 0 -3.2264 -0.0560 1.0387 H 0 0 5.6521 2.0521 0.2217 H 0 0 6.7960 0.7741 -0.0744 H 0 0 6.6938 0.0648 2.3237 H 0 0 5.5309 1.3596 2.6586 H 0 0 7.1779 1.7588 2.1483 H 0 0 6.0420 -2.9008 0.0983 H 0 0 6.9484 -1.4574 -0.3386 H 0 0 5.9840 -2.2781 -1.5670 H 0 0 2.8291 -5.6593 0.2901 H 0 0 2.3356 -7.8678 -0.3807 H 0 0 0.8463 -7.3267 -1.3353 H 0 0 -1.1164 -6.2421 -0.0941 H 0 0 -1.2059 -6.1432 -1.8701 H 0 0 -2.2576 -5.1410 -0.8589 H 0 0 2.8217 3.8578 3.0562 H 0 0 1.6513 5.1358 2.7348 H 0 0 2.7746 4.6541 1.4662 H 0 0 -1.4730 4.8958 4.2279 H 0 0 -4.0835 2.2163 1.1930 H 0 0 -3.0029 3.5364 1.5359 H 0 0 -4.3636 2.8051 4.6585 H 0 0 -1.5412 1.4430 -2.1383 H 0 0 -2.4004 2.7142 -1.2830 H 0 0 -3.4332 1.3053 -3.7996 H 0 0 -2.7089 2.8954 -3.7240 H 0 0 -5.4000 4.3978 -2.0971 H 0 0 -5.4489 -0.9070 -1.6132 H 0 0 -4.6263 -1.5949 -0.2030 H 0 0 -4.5609 -2.4281 -1.7613 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 13 > 1.73299 > 125.3252 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 0 0 999 V2000 -0.3412 3.1756 2.0411 C 0 0 -0.8710 1.9520 1.4166 C 0 0 0.2674 1.2991 0.9790 N 0 0 1.4323 1.9569 1.3065 C 0 0 1.0055 3.1929 1.9701 C 0 0 2.7196 1.6234 1.1346 C 0 0 3.1850 0.3386 0.5682 C 0 0 2.4371 -0.6646 0.2155 N 0 0 3.3084 -1.6498 -0.1918 C 0 0 4.6632 -1.1381 -0.0639 C 0 0 4.6400 0.1177 0.4049 C 0 0 2.9787 -2.8852 -0.6027 C 0 0 1.6531 -3.3871 -0.7191 C 0 0 0.6063 -2.5276 -0.9538 N 0 0 -0.5602 -3.2254 -1.1220 C 0 0 -0.2791 -4.5757 -0.9642 C 0 0 1.1314 -4.6747 -0.7254 C 0 0 -1.7376 -2.5370 -1.4925 C 0 0 -2.2082 -1.4237 -0.9083 C 0 0 -1.7416 -0.6777 0.1551 N 0 0 -2.6949 0.3217 0.6061 C 0 0 2 0 0 0 -3.4969 0.5923 -0.7093 C 0 0 2 0 0 0 -3.5206 -0.8064 -1.3818 C 0 0 2 0 0 0 -2.1660 1.5627 1.3143 C 0 0 5.7520 1.0497 0.7362 C 0 0 5.9771 2.0851 -0.3559 C 0 0 5.8680 -1.9413 -0.4265 C 0 0 1.9322 -5.8445 -0.5181 C 0 0 1.7377 -7.0542 -1.0570 C 0 0 -1.2737 -5.6826 -1.0436 C 0 0 1.9495 4.2422 2.4564 C 0 0 -1.0647 4.2982 2.6343 C 0 0 -1.3343 4.4078 3.8186 O 0 0 -1.3521 5.2072 1.6750 O 0 0 -3.3191 2.3516 1.9274 C 0 0 -3.4305 2.0918 3.4135 C 0 0 -4.3385 2.9395 3.9636 O 0 0 -2.8255 1.2434 4.0514 O 0 0 -2.8467 1.6635 -1.6183 C 0 0 -3.7027 2.0018 -2.8381 C 0 0 -3.0803 3.1286 -3.6169 C 0 0 -3.5132 4.3311 -3.1656 O 0 0 -2.2689 2.9871 -4.5205 O 0 0 -3.5356 -0.7324 -2.4735 H 0 0 -4.7316 -1.6267 -0.9294 C 0 0 -4.5140 0.9255 -0.4680 H 0 0 0.2547 0.4154 0.4952 H 0 0 3.4921 2.3058 1.4706 H 0 0 3.7724 -3.5851 -0.8516 H 0 0 0.6937 -1.5239 -1.0431 H 0 0 -2.3249 -2.9897 -2.2890 H 0 0 -1.0264 -1.0620 0.7603 H 0 0 -3.3563 -0.1926 1.3187 H 0 0 6.6838 0.4946 0.8905 H 0 0 5.5582 1.5502 1.6913 H 0 0 5.0874 2.7021 -0.5174 H 0 0 6.2364 1.6060 -1.3063 H 0 0 6.8013 2.7505 -0.0791 H 0 0 5.9476 -2.8281 0.2111 H 0 0 6.7964 -1.3742 -0.3154 H 0 0 5.8154 -2.2659 -1.4712 H 0 0 2.8103 -5.7342 0.1160 H 0 0 2.4276 -7.8629 -0.8369 H 0 0 0.9207 -7.2710 -1.7345 H 0 0 -1.0741 -6.4455 -0.2848 H 0 0 -1.2436 -6.1507 -2.0323 H 0 0 -2.2926 -5.3192 -0.8738 H 0 0 2.6228 3.8326 3.2165 H 0 0 1.4321 5.0941 2.9079 H 0 0 2.5514 4.6315 1.6285 H 0 0 -1.8276 5.9842 2.0387 H 0 0 -4.2767 2.0565 1.4840 H 0 0 -3.2218 3.4201 1.7287 H 0 0 -4.4362 2.7922 4.9285 H 0 0 -1.8489 1.3440 -1.9446 H 0 0 -2.6996 2.5894 -1.0498 H 0 0 -4.7181 2.2905 -2.5420 H 0 0 -3.8064 1.1515 -3.5193 H 0 0 -3.1049 5.0748 -3.6578 H 0 0 -5.6616 -1.1217 -1.2114 H 0 0 -4.7459 -1.7795 0.1549 H 0 0 -4.7345 -2.6143 -1.4033 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 14 > 2.02065 > 125.61286 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2656 3.4093 1.4908 C 0 0 -0.3725 2.3401 0.7110 C 0 0 0.7017 1.6264 0.2116 N 0 0 1.9190 2.1072 0.6280 C 0 0 1.6109 3.3045 1.4131 C 0 0 3.1462 1.6016 0.4411 C 0 0 3.3352 0.2587 -0.1486 C 0 0 2.5002 -0.7335 -0.0348 N 0 0 3.1283 -1.8119 -0.6136 C 0 0 4.4116 -1.3616 -1.1276 C 0 0 4.5953 -0.0629 -0.8437 C 0 0 2.6555 -3.0695 -0.6351 C 0 0 1.4037 -3.4396 -0.0723 C 0 0 0.2825 -2.7352 -0.4350 N 0 0 -0.8381 -3.2727 0.1496 C 0 0 -0.4355 -4.3550 0.9204 C 0 0 0.9884 -4.4706 0.7582 C 0 0 -2.1092 -2.7503 -0.2005 C 0 0 -2.4021 -1.4395 -0.2542 C 0 0 -1.6347 -0.3616 0.0933 N 0 0 -2.0649 0.9131 -0.4488 C 0 0 3 0 0 0 -3.5585 0.6285 -0.8066 C 0 0 2 0 0 0 -3.6955 -0.9292 -0.8543 C 0 0 2 0 0 0 -1.6853 2.0532 0.5110 C 0 0 5.7076 0.8668 -1.1710 C 0 0 6.7561 0.9147 -0.0695 C 0 0 5.3544 -2.2638 -1.8493 C 0 0 1.8949 -5.4265 1.3198 C 0 0 1.6195 -6.6874 1.6747 C 0 0 -1.3391 -5.2134 1.7362 C 0 0 2.6560 4.1664 2.0357 C 0 0 -0.3651 4.4702 2.2747 C 0 0 -0.5204 5.6128 1.8714 O 0 0 -0.7262 4.0289 3.5031 O 0 0 -2.8128 2.8165 1.1696 C 0 0 -3.2775 2.1102 2.4272 C 0 0 -4.3361 2.7514 2.9896 O 0 0 -2.7830 1.0990 2.9064 O 0 0 -3.9827 1.2249 -2.1655 C 0 0 -3.9675 2.7473 -2.2205 C 0 0 -4.3695 3.2330 -3.5898 C 0 0 -3.3502 3.1739 -4.4825 O 0 0 -5.4939 3.6241 -3.8745 O 0 0 -3.7557 -1.2728 -1.8955 H 0 0 -4.9449 -1.3948 -0.1066 C 0 0 -4.2360 1.0042 -0.0336 H 0 0 0.6077 0.7989 -0.3576 H 0 0 4.0307 2.1058 0.8139 H 0 0 3.2600 -3.8721 -1.0485 H 0 0 0.2787 -1.9523 -1.0755 H 0 0 -2.8626 -3.4748 -0.4991 H 0 0 -0.7157 -0.4976 0.4948 H 0 0 -1.5207 1.0770 -1.3899 H 0 0 6.1890 0.5647 -2.1083 H 0 0 5.3172 1.8743 -1.3535 H 0 0 7.5566 1.6105 -0.3407 H 0 0 6.3277 1.2496 0.8806 H 0 0 7.2069 -0.0708 0.0900 H 0 0 5.6432 -3.1083 -1.2147 H 0 0 4.8910 -2.6547 -2.7611 H 0 0 6.2752 -1.7506 -2.1422 H 0 0 2.9282 -5.1075 1.4464 H 0 0 2.4035 -7.3195 2.0795 H 0 0 0.6382 -7.1309 1.5608 H 0 0 -1.5594 -6.1453 1.2062 H 0 0 -0.8856 -5.4523 2.7032 H 0 0 -2.2898 -4.7107 1.9426 H 0 0 3.3170 4.5815 1.2678 H 0 0 3.2619 3.5902 2.7429 H 0 0 2.2269 5.0094 2.5852 H 0 0 -0.5335 3.0844 3.6891 H 0 0 -3.6598 2.9337 0.4941 H 0 0 -2.5284 3.8349 1.4308 H 0 0 -4.6361 3.5540 2.5116 H 0 0 -4.9959 0.8760 -2.4062 H 0 0 -3.3348 0.8261 -2.9574 H 0 0 -4.6799 3.1662 -1.5013 H 0 0 -2.9851 3.1639 -1.9760 H 0 0 -2.5026 2.8344 -4.1235 H 0 0 -4.8966 -1.1352 0.9570 H 0 0 -5.8418 -0.9297 -0.5292 H 0 0 -5.0702 -2.4802 -0.1802 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 15 > 2.23622 > 125.82843 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2104 3.1090 2.3378 C 0 0 -0.7999 1.9886 1.5858 C 0 0 0.3038 1.3562 1.0399 N 0 0 1.4996 1.9404 1.3981 C 0 0 1.1334 3.0942 2.2255 C 0 0 2.7703 1.6046 1.1297 C 0 0 3.1747 0.3962 0.3805 C 0 0 2.3968 -0.5835 0.0281 N 0 0 3.2171 -1.5032 -0.5859 C 0 0 4.5717 -0.9782 -0.5813 C 0 0 4.5995 0.2196 0.0207 C 0 0 2.8365 -2.6917 -1.0821 C 0 0 1.4992 -3.1718 -1.0733 C 0 0 0.4702 -2.2794 -1.2708 N 0 0 -0.7286 -2.9349 -1.3613 C 0 0 -0.4856 -4.2888 -1.1983 C 0 0 0.9273 -4.4340 -0.9939 C 0 0 -1.8893 -2.1959 -1.6783 C 0 0 -2.3117 -1.1158 -1.0024 C 0 0 -1.7999 -0.4821 0.1128 N 0 0 -2.7018 0.5195 0.6537 C 0 0 3 0 0 0 -3.4864 0.9392 -0.6338 C 0 0 2 0 0 0 -3.5976 -0.4029 -1.4042 C 0 0 2 0 0 0 -2.1112 1.6614 1.4712 C 0 0 5.7245 1.1672 0.2427 C 0 0 6.3442 1.0069 1.6233 C 0 0 5.7270 -1.7156 -1.1717 C 0 0 1.6033 -5.6811 -0.7953 C 0 0 2.7363 -5.8822 -0.1104 C 0 0 -1.4977 -5.3814 -1.2390 C 0 0 2.1265 4.0409 2.8139 C 0 0 -0.8778 4.1573 3.1065 C 0 0 -1.1395 4.0919 4.2958 O 0 0 -1.1286 5.2158 2.3027 O 0 0 -3.2247 2.4246 2.1822 C 0 0 -3.3693 1.9666 3.6166 C 0 0 -4.2875 2.7369 4.2562 O 0 0 -2.7763 1.0401 4.1486 O 0 0 -2.7621 2.0511 -1.4391 C 0 0 -3.5041 2.4859 -2.7079 C 0 0 -3.0148 1.8023 -3.9624 C 0 0 -3.9199 1.9586 -4.9623 O 0 0 -1.9530 1.2133 -4.0976 O 0 0 -3.6412 -0.2528 -2.4852 H 0 0 -4.8398 -1.1937 -0.9817 C 0 0 -4.4822 1.3137 -0.3655 H 0 0 0.2462 0.5400 0.4511 H 0 0 3.5771 2.2182 1.5158 H 0 0 3.5832 -3.3574 -1.5070 H 0 0 0.5894 -1.2824 -1.3927 H 0 0 -2.4946 -2.5693 -2.5010 H 0 0 -1.0877 -0.9379 0.6697 H 0 0 -3.3880 -0.0230 1.3204 H 0 0 5.3857 2.1998 0.1027 H 0 0 6.5036 1.0153 -0.5130 H 0 0 6.7488 -0.0020 1.7595 H 0 0 5.6140 1.1895 2.4183 H 0 0 7.1661 1.7188 1.7519 H 0 0 5.8472 -2.6928 -0.6919 H 0 0 6.6717 -1.1788 -1.0454 H 0 0 5.5778 -1.8698 -2.2455 H 0 0 1.1272 -6.5662 -1.2131 H 0 0 3.1422 -6.8845 -0.0162 H 0 0 3.2747 -5.0818 0.3834 H 0 0 -2.5195 -4.9892 -1.2196 H 0 0 -1.3832 -6.0457 -0.3762 H 0 0 -1.3791 -5.9735 -2.1522 H 0 0 2.8092 3.5136 3.4882 H 0 0 1.6516 4.8385 3.3931 H 0 0 2.7150 4.5205 2.0247 H 0 0 -1.5691 5.9466 2.7864 H 0 0 -4.1896 2.2520 1.6921 H 0 0 -3.0663 3.5029 2.1402 H 0 0 -4.4062 2.4614 5.1902 H 0 0 -1.7302 1.7581 -1.6639 H 0 0 -2.6970 2.9396 -0.7988 H 0 0 -3.3429 3.5594 -2.8632 H 0 0 -4.5805 2.3160 -2.5962 H 0 0 -3.6208 1.5335 -5.7943 H 0 0 -5.7484 -0.6233 -1.2025 H 0 0 -4.8406 -1.4279 0.0881 H 0 0 -4.9034 -2.1414 -1.5277 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 16 > 2.29634 > 125.88855 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5278 3.5826 0.8404 C 0 0 -0.1279 2.3722 0.3179 C 0 0 0.8412 1.3964 0.4667 N 0 0 2.0486 1.8917 0.9097 C 0 0 1.8013 3.3093 1.1935 C 0 0 3.2475 1.3034 1.0446 C 0 0 3.5111 -0.1061 0.6807 C 0 0 2.6117 -1.0084 0.4276 N 0 0 3.3052 -2.1633 0.1446 C 0 0 4.7251 -1.8678 0.2435 C 0 0 4.9078 -0.5856 0.5945 C 0 0 2.7625 -3.3527 -0.1703 C 0 0 1.3640 -3.6207 -0.2409 C 0 0 0.4708 -2.7554 0.3414 N 0 0 -0.8155 -3.1839 0.1651 C 0 0 -0.7719 -4.3936 -0.5103 C 0 0 0.6166 -4.6723 -0.7598 C 0 0 -1.8624 -2.4109 0.7179 C 0 0 -2.0370 -1.1035 0.4614 C 0 0 -1.3474 -0.2588 -0.3782 N 0 0 -2.0381 0.9741 -0.7167 C 0 0 3 0 0 0 -3.4484 0.7401 -0.0618 C 0 0 2 0 0 0 -3.2156 -0.3409 1.0239 C 0 0 2 0 0 0 -1.3558 2.2661 -0.2519 C 0 0 6.1555 0.1997 0.7918 C 0 0 6.5486 0.2881 2.2590 C 0 0 5.7815 -2.8919 -0.0058 C 0 0 1.2028 -5.7922 -1.4337 C 0 0 0.7297 -7.0438 -1.4689 C 0 0 -1.9571 -5.2049 -0.9056 C 0 0 2.8168 4.2166 1.8036 C 0 0 -0.0583 4.8965 1.1036 C 0 0 0.1781 5.9080 0.4645 O 0 0 -0.8594 4.8241 2.1908 O 0 0 -2.1942 3.4912 -0.6137 C 0 0 -1.5669 4.2840 -1.7410 C 0 0 -2.1879 5.4862 -1.8611 O 0 0 -0.6614 3.9152 -2.4738 O 0 0 -4.4588 0.2850 -1.1444 C 0 0 -5.9014 0.1717 -0.6508 C 0 0 -6.4596 1.4897 -0.1835 C 0 0 -6.6262 2.3487 -1.2185 O 0 0 -6.7323 1.7573 0.9780 O 0 0 -4.0883 -0.9909 1.1406 H 0 0 -2.8845 0.2720 2.3853 C 0 0 -3.8360 1.6525 0.4043 H 0 0 0.7245 0.4467 0.1499 H 0 0 4.0941 1.8783 1.4031 H 0 0 3.4214 -4.1870 -0.3968 H 0 0 0.7261 -1.9088 0.8317 H 0 0 -2.5837 -2.9307 1.3433 H 0 0 -0.6043 -0.6226 -0.9625 H 0 0 -2.1231 1.0306 -1.8095 H 0 0 6.0413 1.2063 0.3743 H 0 0 6.9824 -0.2521 0.2323 H 0 0 6.7301 -0.7070 2.6797 H 0 0 5.7706 0.7726 2.8575 H 0 0 7.4685 0.8717 2.3678 H 0 0 5.6567 -3.7471 0.6670 H 0 0 6.7889 -2.4992 0.1594 H 0 0 5.7342 -3.2508 -1.0392 H 0 0 2.1465 -5.6201 -1.9484 H 0 0 1.2741 -7.8141 -2.0059 H 0 0 -0.1800 -7.3429 -0.9627 H 0 0 -2.0953 -6.0394 -0.2113 H 0 0 -1.8409 -5.6018 -1.9188 H 0 0 -2.8736 -4.6058 -0.8975 H 0 0 3.1610 3.8189 2.7641 H 0 0 2.4221 5.2194 1.9924 H 0 0 3.6816 4.3269 1.1411 H 0 0 -1.2582 5.6931 2.4101 H 0 0 -2.3665 4.1220 0.2604 H 0 0 -3.1843 3.2022 -0.9836 H 0 0 -1.8115 6.0181 -2.5942 H 0 0 -4.1533 -0.6835 -1.5594 H 0 0 -4.4303 1.0020 -1.9750 H 0 0 -5.9921 -0.5498 0.1670 H 0 0 -6.5466 -0.2005 -1.4555 H 0 0 -6.9882 3.2109 -0.9223 H 0 0 -3.7223 0.8794 2.7441 H 0 0 -1.9962 0.9107 2.3524 H 0 0 -2.6996 -0.5123 3.1277 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 17 > 2.36045 > 125.95266 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4475 3.5643 1.4300 C 0 0 -0.2405 2.4114 0.8241 C 0 0 0.7695 1.4772 0.6858 N 0 0 2.0138 1.9668 1.0201 C 0 0 1.7678 3.3113 1.5501 C 0 0 3.2355 1.4274 0.8863 C 0 0 3.4655 0.0952 0.2877 C 0 0 2.5699 -0.8329 0.1367 N 0 0 3.2223 -1.8969 -0.4419 C 0 0 4.6129 -1.5167 -0.6326 C 0 0 4.8203 -0.2725 -0.1746 C 0 0 2.6690 -3.0775 -0.7713 C 0 0 1.3035 -3.4367 -0.5650 C 0 0 0.4672 -2.6059 0.1408 N 0 0 -0.7944 -3.1272 0.2252 C 0 0 -0.7854 -4.3576 -0.4149 C 0 0 0.5503 -4.5539 -0.9086 C 0 0 -1.7840 -2.4181 0.9476 C 0 0 -2.0276 -1.1027 0.8180 C 0 0 -1.4728 -0.1609 -0.0197 N 0 0 -2.2286 1.0778 -0.1493 C 0 0 3 0 0 0 -3.5623 0.6990 0.5906 C 0 0 2 0 0 0 -3.1649 -0.4405 1.5657 C 0 0 2 0 0 0 -1.5325 2.3264 0.4133 C 0 0 6.0425 0.5746 -0.1756 C 0 0 6.7887 0.5033 1.1484 C 0 0 5.6220 -2.4275 -1.2476 C 0 0 1.0798 -5.6633 -1.6438 C 0 0 0.7213 -6.9471 -1.5200 C 0 0 -1.9583 -5.2647 -0.5619 C 0 0 2.8348 4.1687 2.1439 C 0 0 -0.1352 4.7870 1.9821 C 0 0 -0.0175 5.8993 1.4959 O 0 0 -0.7784 4.4989 3.1364 O 0 0 -2.4381 3.5542 0.3484 C 0 0 -1.9821 4.5281 -0.7179 C 0 0 -2.6086 5.7219 -0.5526 O 0 0 -1.1997 4.2960 -1.6274 O 0 0 -4.6407 0.2014 -0.4030 C 0 0 -5.2309 1.3262 -1.2502 C 0 0 -6.3285 0.8026 -2.1360 C 0 0 -5.8199 0.2061 -3.2419 O 0 0 -7.5232 0.8858 -1.8904 O 0 0 -4.0033 -1.1303 1.7210 H 0 0 -2.7115 0.0842 2.9283 C 0 0 -3.9916 1.5304 1.1605 H 0 0 0.6388 0.5831 0.2394 H 0 0 4.1146 1.9829 1.1933 H 0 0 3.2971 -3.8353 -1.2327 H 0 0 0.7454 -1.7248 0.5506 H 0 0 -2.4175 -3.0040 1.6096 H 0 0 -0.8038 -0.4431 -0.7255 H 0 0 -2.4073 1.2605 -1.2149 H 0 0 5.7836 1.6151 -0.4017 H 0 0 6.7193 0.2639 -0.9796 H 0 0 7.1142 -0.5202 1.3635 H 0 0 6.1661 0.8435 1.9819 H 0 0 7.6795 1.1388 1.1130 H 0 0 6.6216 -1.9840 -1.2726 H 0 0 5.3442 -2.6704 -2.2787 H 0 0 5.6988 -3.3596 -0.6777 H 0 0 1.8759 -5.4509 -2.3549 H 0 0 1.2061 -7.7069 -2.1248 H 0 0 -0.0331 -7.2802 -0.8174 H 0 0 -1.9171 -6.0632 0.1853 H 0 0 -1.9851 -5.7143 -1.5594 H 0 0 -2.9016 -4.7254 -0.4273 H 0 0 3.3316 3.6493 2.9701 H 0 0 2.4421 5.1082 2.5436 H 0 0 3.5865 4.4241 1.3898 H 0 0 -1.1682 5.2995 3.5481 H 0 0 -2.5082 4.0424 1.3223 H 0 0 -3.4607 3.2861 0.0675 H 0 0 -2.3448 6.3693 -1.2407 H 0 0 -5.4575 -0.2694 0.1600 H 0 0 -4.2325 -0.5805 -1.0558 H 0 0 -4.4791 1.8148 -1.8783 H 0 0 -5.6600 2.1068 -0.6113 H 0 0 -6.5266 -0.1462 -3.8241 H 0 0 -3.5205 0.6410 3.4127 H 0 0 -1.8435 0.7465 2.8572 H 0 0 -2.4370 -0.7461 3.5884 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 18 > 2.45934000000001 > 126.05155 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3603 3.0033 2.0922 C 0 0 -0.9137 1.8402 1.3797 C 0 0 0.2114 1.2074 0.8798 N 0 0 1.3886 1.8336 1.2283 C 0 0 0.9850 3.0146 1.9978 C 0 0 2.6701 1.5135 0.9942 C 0 0 3.1093 0.2767 0.3142 C 0 0 2.3652 -0.7563 0.0535 N 0 0 3.2111 -1.6892 -0.5033 C 0 0 4.5437 -1.1143 -0.5656 C 0 0 4.5314 0.1326 -0.0715 C 0 0 2.8672 -2.9287 -0.8899 C 0 0 1.5446 -3.4422 -0.8181 C 0 0 0.4976 -2.6063 -1.1302 N 0 0 -0.6863 -3.2935 -1.1370 C 0 0 -0.4153 -4.6090 -0.7991 C 0 0 1.0012 -4.6964 -0.5784 C 0 0 -1.8540 -2.6189 -1.5545 C 0 0 -2.3083 -1.4844 -0.9993 C 0 0 -1.8405 -0.7461 0.0698 N 0 0 -2.7645 0.2991 0.4741 C 0 0 3 0 0 0 -3.4790 0.6087 -0.8811 C 0 0 2 0 0 0 -3.5725 -0.8102 -1.5204 C 0 0 2 0 0 0 -2.2159 1.4837 1.2523 C 0 0 5.6293 1.1224 0.0990 C 0 0 5.5828 2.2178 -0.9561 C 0 0 5.7125 -1.8535 -1.1264 C 0 0 1.7038 -5.8926 -0.2220 C 0 0 2.8542 -5.9802 0.4579 C 0 0 -1.4042 -5.7185 -0.6988 C 0 0 1.9483 4.0068 2.5600 C 0 0 -1.0630 4.0625 2.8129 C 0 0 -1.3608 4.0235 3.9948 O 0 0 -1.3043 5.0959 1.9742 O 0 0 -3.3610 2.2473 1.9119 C 0 0 -3.5457 1.8155 3.3496 C 0 0 -4.5074 2.5728 3.9385 O 0 0 -2.9464 0.9187 3.9236 O 0 0 -2.6982 1.5620 -1.8236 C 0 0 -2.9985 3.0445 -1.5873 C 0 0 -2.2972 3.9233 -2.5944 C 0 0 -2.6574 5.2196 -2.4110 O 0 0 -1.5095 3.5535 -3.4519 O 0 0 -3.5645 -0.7531 -2.6153 H 0 0 -4.8383 -1.5513 -1.0815 C 0 0 -4.4825 1.0177 -0.7133 H 0 0 0.1791 0.3647 0.3272 H 0 0 3.4585 2.1620 1.3601 H 0 0 3.6287 -3.6053 -1.2682 H 0 0 0.5958 -1.6311 -1.3799 H 0 0 -2.4219 -3.0763 -2.3611 H 0 0 -1.1439 -1.1382 0.6911 H 0 0 -3.4890 -0.1946 1.1384 H 0 0 6.6047 0.6267 0.0437 H 0 0 5.5896 1.5656 1.1000 H 0 0 4.6501 2.7887 -0.9060 H 0 0 5.6714 1.7988 -1.9643 H 0 0 6.4119 2.9174 -0.8085 H 0 0 6.6215 -1.2460 -1.1446 H 0 0 5.5142 -2.1633 -2.1580 H 0 0 5.9262 -2.7462 -0.5291 H 0 0 1.2361 -6.8347 -0.5021 H 0 0 3.2792 -6.9536 0.6808 H 0 0 3.3893 -5.1117 0.8233 H 0 0 -1.2890 -6.2523 0.2501 H 0 0 -1.2596 -6.4298 -1.5182 H 0 0 -2.4337 -5.3500 -0.7475 H 0 0 2.6322 3.5233 3.2655 H 0 0 1.4476 4.8168 3.0987 H 0 0 2.5381 4.4662 1.7597 H 0 0 -1.7678 5.8331 2.4258 H 0 0 -4.3051 2.0535 1.3892 H 0 0 -3.2157 3.3268 1.8591 H 0 0 -4.6525 2.3135 4.8733 H 0 0 -2.9739 1.3402 -2.8632 H 0 0 -1.6180 1.3827 -1.7561 H 0 0 -2.6686 3.3632 -0.5976 H 0 0 -4.0766 3.2180 -1.6777 H 0 0 -2.2113 5.8155 -3.0499 H 0 0 -5.7313 -0.9982 -1.3913 H 0 0 -4.8865 -1.6879 0.0039 H 0 0 -4.8873 -2.5441 -1.5418 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 19 > 2.47995 > 126.07216 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3669 2.7320 2.6867 C 0 0 -0.9299 1.6713 1.8350 C 0 0 0.1892 1.1020 1.2520 N 0 0 1.3703 1.6839 1.6571 C 0 0 0.9770 2.7592 2.5730 C 0 0 2.6477 1.3985 1.3631 C 0 0 3.0734 0.2577 0.5251 C 0 0 2.3335 -0.7528 0.1783 N 0 0 3.1683 -1.6001 -0.5153 C 0 0 4.4884 -0.9959 -0.5664 C 0 0 4.4795 0.1863 0.0672 C 0 0 2.8269 -2.7950 -1.0252 C 0 0 1.5155 -3.3369 -0.9607 C 0 0 0.4481 -2.4925 -1.1578 N 0 0 -0.7265 -3.1951 -1.1980 C 0 0 -0.4274 -4.5321 -0.9958 C 0 0 0.9971 -4.6171 -0.8284 C 0 0 -1.9127 -2.5003 -1.5206 C 0 0 -2.3518 -1.4156 -0.8630 C 0 0 -1.8547 -0.7675 0.2527 N 0 0 -2.7711 0.2401 0.7561 C 0 0 3 0 0 0 -3.4820 0.6742 -0.5602 C 0 0 2 0 0 0 -3.6171 -0.6837 -1.3102 C 0 0 2 0 0 0 -2.2340 1.3480 1.6533 C 0 0 5.5675 1.1739 0.3030 C 0 0 5.4448 2.3937 -0.5987 C 0 0 5.6414 -1.6437 -1.2584 C 0 0 1.7271 -5.8309 -0.6149 C 0 0 2.9084 -5.9656 0.0012 C 0 0 -1.3972 -5.6622 -0.9743 C 0 0 1.9494 3.6726 3.2424 C 0 0 -1.0547 3.6751 3.5662 C 0 0 -1.4491 4.7805 3.2355 O 0 0 -1.1446 3.1484 4.8087 O 0 0 -3.3764 2.0227 2.4111 C 0 0 -3.8415 3.3163 1.7778 C 0 0 -5.0274 3.6953 2.3230 O 0 0 -3.2539 3.9714 0.9317 O 0 0 -2.6580 1.6796 -1.4043 C 0 0 -3.4876 2.2992 -2.5326 C 0 0 -2.6881 3.3007 -3.3292 C 0 0 -3.4626 3.8471 -4.3015 O 0 0 -1.5157 3.5947 -3.1511 O 0 0 -3.6160 -0.5421 -2.3963 H 0 0 -4.8891 -1.4357 -0.9151 C 0 0 -4.4621 1.1120 -0.3338 H 0 0 0.1491 0.3417 0.5909 H 0 0 3.4431 1.9962 1.7946 H 0 0 3.5814 -3.4110 -1.5064 H 0 0 0.5252 -1.4960 -1.3148 H 0 0 -2.4982 -2.8885 -2.3503 H 0 0 -1.1520 -1.2146 0.8282 H 0 0 -3.4914 -0.3214 1.3685 H 0 0 6.5472 0.7137 0.1331 H 0 0 5.5752 1.4860 1.3531 H 0 0 4.5087 2.9340 -0.4249 H 0 0 5.4818 2.1092 -1.6558 H 0 0 6.2713 3.0862 -0.4084 H 0 0 6.5417 -1.0231 -1.2420 H 0 0 5.4019 -1.8327 -2.3104 H 0 0 5.8918 -2.5972 -0.7814 H 0 0 1.2566 -6.7495 -0.9606 H 0 0 3.3519 -6.9501 0.1126 H 0 0 3.4521 -5.1283 0.4227 H 0 0 -1.2377 -6.2891 -0.0910 H 0 0 -1.2757 -6.2825 -1.8680 H 0 0 -2.4323 -5.3077 -0.9451 H 0 0 2.6347 3.1052 3.8807 H 0 0 1.4564 4.4167 3.8750 H 0 0 2.5372 4.2201 2.4981 H 0 0 -1.5856 3.7605 5.4354 H 0 0 -3.1120 2.2063 3.4543 H 0 0 -4.2427 1.3500 2.4528 H 0 0 -5.3459 4.5430 1.9456 H 0 0 -1.7681 1.1963 -1.8278 H 0 0 -2.2784 2.4899 -0.7769 H 0 0 -4.3540 2.8181 -2.1074 H 0 0 -3.8386 1.5256 -3.2222 H 0 0 -2.9667 4.5019 -4.8377 H 0 0 -5.7751 -0.8410 -1.1603 H 0 0 -4.9232 -1.6667 0.1545 H 0 0 -4.9638 -2.3833 -1.4593 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 20 > 2.5168 > 126.10901 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5627 3.1643 2.0216 C 0 0 -0.1924 2.2248 1.1760 C 0 0 0.8009 1.4711 0.5770 N 0 0 2.0705 1.8225 0.9737 C 0 0 1.8901 2.9550 1.8837 C 0 0 3.2546 1.2762 0.6621 C 0 0 3.3444 0.0132 -0.0984 C 0 0 2.4504 -0.9314 -0.0846 N 0 0 2.9887 -1.9588 -0.8234 C 0 0 4.2860 -1.5284 -1.3166 C 0 0 4.5624 -0.2925 -0.8727 C 0 0 2.4216 -3.1638 -0.9986 C 0 0 1.1583 -3.5042 -0.4447 C 0 0 0.0982 -2.6632 -0.6915 N 0 0 -1.0654 -3.1805 -0.1796 C 0 0 -0.7539 -4.3857 0.4306 C 0 0 0.6613 -4.5835 0.2698 C 0 0 -2.2876 -2.5203 -0.4584 C 0 0 -2.4859 -1.1956 -0.3435 C 0 0 -1.6514 -0.2204 0.1495 N 0 0 -2.0967 1.1489 -0.0770 C 0 0 3 0 0 0 -3.6379 0.9066 -0.2055 C 0 0 2 0 0 0 -3.7556 -0.5129 -0.8323 C 0 0 2 0 0 0 -1.5346 2.1181 0.9794 C 0 0 5.7261 0.5995 -1.1152 C 0 0 6.8010 0.4401 -0.0504 C 0 0 5.1466 -2.3876 -2.1798 C 0 0 1.3902 -5.7236 0.7401 C 0 0 2.6988 -5.7928 1.0155 C 0 0 -1.7114 -5.3089 1.1021 C 0 0 3.0240 3.6823 2.5241 C 0 0 0.0625 4.2371 2.8785 C 0 0 -0.1517 5.3806 2.5129 O 0 0 -0.0924 3.7729 4.1391 O 0 0 -2.5235 2.9984 1.7172 C 0 0 -2.6877 4.3422 1.0336 C 0 0 -3.5274 5.1512 1.7324 O 0 0 -2.1553 4.6824 -0.0140 O 0 0 -4.4443 1.9883 -0.9569 C 0 0 -4.0749 2.2428 -2.4227 C 0 0 -4.8837 1.4318 -3.4129 C 0 0 -4.3755 1.5322 -4.6694 O 0 0 -5.8855 0.7810 -3.1523 O 0 0 -3.6921 -0.4542 -1.9242 H 0 0 -5.0610 -1.2007 -0.4337 C 0 0 -4.0613 0.8334 0.8066 H 0 0 0.6233 0.7458 -0.1006 H 0 0 4.1838 1.6909 1.0365 H 0 0 2.9477 -3.9440 -1.5414 H 0 0 0.1592 -1.8074 -1.2272 H 0 0 -3.0877 -3.1474 -0.8418 H 0 0 -0.7501 -0.4617 0.5389 H 0 0 -1.7014 1.4707 -1.0476 H 0 0 6.1644 0.3885 -2.0975 H 0 0 5.3999 1.6448 -1.1582 H 0 0 7.6394 1.1127 -0.2584 H 0 0 7.1887 -0.5841 -0.0304 H 0 0 6.4188 0.6776 0.9476 H 0 0 5.3934 -3.3243 -1.6690 H 0 0 4.6349 -2.6260 -3.1181 H 0 0 6.0924 -1.9009 -2.4357 H 0 0 0.8132 -6.6283 0.9232 H 0 0 3.3708 -4.9500 0.9087 H 0 0 3.1261 -6.7211 1.3815 H 0 0 -2.6908 -4.8423 1.2470 H 0 0 -1.8517 -6.2123 0.4999 H 0 0 -1.3370 -5.6022 2.0882 H 0 0 3.6134 3.0037 3.1496 H 0 0 2.6850 4.5026 3.1639 H 0 0 3.6817 4.1150 1.7629 H 0 0 -0.4176 4.4698 4.7480 H 0 0 -2.2046 3.1570 2.7499 H 0 0 -3.5053 2.5307 1.8032 H 0 0 -3.8920 4.7584 2.5542 H 0 0 -4.3265 2.9348 -0.4246 H 0 0 -5.5119 1.7523 -0.8735 H 0 0 -3.0120 2.0644 -2.6006 H 0 0 -4.2834 3.2949 -2.6533 H 0 0 -3.5785 2.0983 -4.7522 H 0 0 -5.1010 -1.3900 0.6448 H 0 0 -5.1750 -2.1611 -0.9468 H 0 0 -5.9278 -0.5881 -0.6992 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 21 > 2.55984000000001 > 126.15205 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3116 2.8093 2.5274 C 0 0 -0.8782 1.6990 1.7441 C 0 0 0.2278 1.1566 1.1121 N 0 0 1.4098 1.7743 1.4581 C 0 0 1.0253 2.8679 2.3563 C 0 0 2.6824 1.5066 1.1296 C 0 0 3.1081 0.3435 0.3227 C 0 0 2.3781 -0.6891 0.0227 N 0 0 3.2129 -1.5451 -0.6612 C 0 0 4.5201 -0.9204 -0.7615 C 0 0 4.5071 0.2751 -0.1542 C 0 0 2.8808 -2.7598 -1.1288 C 0 0 1.5804 -3.3210 -1.0184 C 0 0 0.4947 -2.4989 -1.2098 N 0 0 -0.6692 -3.2199 -1.1967 C 0 0 -0.3434 -4.5467 -0.9711 C 0 0 1.0862 -4.6054 -0.8395 C 0 0 -1.8751 -2.5494 -1.4964 C 0 0 -2.3167 -1.4694 -0.8330 C 0 0 -1.8000 -0.8066 0.2650 N 0 0 -2.7219 0.1825 0.7944 C 0 0 3 0 0 0 -3.4826 0.5967 -0.5005 C 0 0 2 0 0 0 -3.6091 -0.7653 -1.2452 C 0 0 2 0 0 0 -2.1739 1.3078 1.6637 C 0 0 5.5699 1.3072 -0.0212 C 0 0 6.3397 1.1716 1.2841 C 0 0 5.6741 -1.5658 -1.4527 C 0 0 1.8408 -5.8014 -0.6116 C 0 0 3.0363 -5.9004 -0.0166 C 0 0 -1.2944 -5.6906 -0.8941 C 0 0 1.9961 3.8411 2.9384 C 0 0 -0.9972 3.8081 3.3455 C 0 0 -1.1737 3.7214 4.5494 O 0 0 -1.3591 4.8564 2.5729 O 0 0 -3.2767 1.9005 2.5390 C 0 0 -3.9478 3.1202 1.9478 C 0 0 -4.9915 3.4940 2.7345 O 0 0 -3.6250 3.7192 0.9348 O 0 0 -2.7091 1.6219 -1.3694 C 0 0 -3.5819 2.2113 -2.4813 C 0 0 -2.8386 3.2517 -3.2826 C 0 0 -3.6644 3.8034 -4.2086 O 0 0 -1.6665 3.5679 -3.1454 O 0 0 -3.6416 -0.6257 -2.3311 H 0 0 -4.8539 -1.5430 -0.8142 C 0 0 -4.4655 1.0108 -0.2448 H 0 0 0.1817 0.3654 0.4887 H 0 0 3.4786 2.1348 1.5145 H 0 0 3.6346 -3.3765 -1.6106 H 0 0 0.5517 -1.5059 -1.3939 H 0 0 -2.4744 -2.9545 -2.3079 H 0 0 -1.0676 -1.2336 0.8185 H 0 0 -3.4098 -0.3929 1.4298 H 0 0 5.1372 2.3110 -0.0967 H 0 0 6.2754 1.2338 -0.8568 H 0 0 6.8365 0.1976 1.3501 H 0 0 5.6831 1.2765 2.1538 H 0 0 7.1101 1.9467 1.3489 H 0 0 5.9101 -2.5305 -0.9908 H 0 0 6.5812 -0.9565 -1.4037 H 0 0 5.4464 -1.7317 -2.5108 H 0 0 1.3789 -6.7362 -0.9238 H 0 0 3.4990 -6.8738 0.1111 H 0 0 3.5739 -5.0431 0.3710 H 0 0 -2.3347 -5.3516 -0.8619 H 0 0 -1.1119 -6.2830 0.0084 H 0 0 -1.1768 -6.3404 -1.7671 H 0 0 2.7344 3.3239 3.5601 H 0 0 1.5094 4.5901 3.5703 H 0 0 2.5233 4.3804 2.1444 H 0 0 -1.8088 5.5563 3.0925 H 0 0 -2.9001 2.1439 3.5350 H 0 0 -4.0595 1.1506 2.7102 H 0 0 -5.4445 4.2899 2.3830 H 0 0 -1.8153 1.1625 -1.8110 H 0 0 -2.3404 2.4477 -0.7547 H 0 0 -4.4628 2.6897 -2.0388 H 0 0 -3.9102 1.4282 -3.1714 H 0 0 -3.2062 4.4838 -4.7466 H 0 0 -5.7589 -0.9686 -1.0386 H 0 0 -4.8555 -1.7696 0.2570 H 0 0 -4.9227 -2.4946 -1.3524 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 22 > 2.57052 > 126.16273 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4779 3.1716 1.9964 C 0 0 -0.2900 2.2204 1.1770 C 0 0 0.6930 1.4947 0.5288 N 0 0 1.9697 1.8672 0.8798 C 0 0 1.8027 2.9913 1.8031 C 0 0 3.1507 1.3430 0.5221 C 0 0 3.2354 0.0855 -0.2484 C 0 0 2.3591 -0.8751 -0.2104 N 0 0 2.8907 -1.8889 -0.9727 C 0 0 4.1632 -1.4327 -1.5060 C 0 0 4.4318 -0.1940 -1.0652 C 0 0 2.3407 -3.1033 -1.1381 C 0 0 1.1017 -3.4733 -0.5495 C 0 0 0.0197 -2.6482 -0.7510 N 0 0 -1.1188 -3.1954 -0.2144 C 0 0 -0.7677 -4.4031 0.3684 C 0 0 0.6455 -4.5724 0.1625 C 0 0 -2.3599 -2.5535 -0.4489 C 0 0 -2.5795 -1.2365 -0.2926 C 0 0 -1.7503 -0.2614 0.2102 N 0 0 -2.2129 1.1042 0.0011 C 0 0 3 0 0 0 -3.7512 0.8517 -0.0919 C 0 0 2 0 0 0 -3.8702 -0.5614 -0.7393 C 0 0 2 0 0 0 -1.6357 2.0750 1.0445 C 0 0 5.5704 0.7203 -1.3418 C 0 0 6.6831 0.5750 -0.3145 C 0 0 5.0103 -2.2719 -2.4017 C 0 0 1.4076 -5.7071 0.5919 C 0 0 2.7262 -5.7613 0.8185 C 0 0 -1.6885 -5.3533 1.0536 C 0 0 2.9462 3.7431 2.3963 C 0 0 -0.0126 4.2376 2.8675 C 0 0 -0.3084 5.3613 2.4977 O 0 0 -0.0593 3.7926 4.1437 O 0 0 -2.6174 2.8982 1.8532 C 0 0 -2.9076 4.2320 1.1940 C 0 0 -3.8093 4.9509 1.9137 O 0 0 -2.4091 4.6416 0.1548 O 0 0 -4.6054 1.9321 -0.7898 C 0 0 -4.0626 2.5567 -2.0750 C 0 0 -4.1499 1.6354 -3.2651 C 0 0 -2.9462 1.3935 -3.8395 O 0 0 -5.1965 1.1505 -3.6767 O 0 0 -3.8433 -0.4868 -1.8303 H 0 0 -5.1550 -1.2757 -0.3184 C 0 0 -4.1516 0.7415 0.9263 H 0 0 0.5019 0.7619 -0.1370 H 0 0 4.0853 1.7723 0.8654 H 0 0 2.8641 -3.8692 -1.7035 H 0 0 0.0491 -1.7836 -1.2751 H 0 0 -3.1553 -3.1853 -0.8342 H 0 0 -0.8309 -0.4951 0.5602 H 0 0 -1.8421 1.4215 -0.9808 H 0 0 5.9791 0.5225 -2.3394 H 0 0 5.2242 1.7597 -1.3677 H 0 0 7.5017 1.2640 -0.5462 H 0 0 7.0899 -0.4420 -0.3137 H 0 0 6.3303 0.7998 0.6971 H 0 0 5.2926 -3.2054 -1.9033 H 0 0 4.4717 -2.5172 -3.3229 H 0 0 5.9372 -1.7659 -2.6878 H 0 0 0.8506 -6.6223 0.7842 H 0 0 3.3827 -4.9081 0.6977 H 0 0 3.1791 -6.6881 1.1564 H 0 0 -2.6719 -4.9072 1.2325 H 0 0 -1.8291 -6.2511 0.4433 H 0 0 -1.2807 -5.6523 2.0247 H 0 0 3.5749 3.0775 2.9970 H 0 0 2.6163 4.5569 3.0492 H 0 0 3.5629 4.1888 1.6088 H 0 0 -0.3755 4.4859 4.7615 H 0 0 -2.2383 3.0773 2.8620 H 0 0 -3.5590 2.3686 2.0065 H 0 0 -4.1311 4.5125 2.7304 H 0 0 -4.7634 2.7493 -0.0783 H 0 0 -5.6075 1.5299 -0.9810 H 0 0 -3.0477 2.9380 -1.9392 H 0 0 -4.6678 3.4360 -2.3303 H 0 0 -2.1768 1.8345 -3.4214 H 0 0 -5.1753 -1.4611 0.7613 H 0 0 -5.2562 -2.2406 -0.8256 H 0 0 -6.0386 -0.6839 -0.5758 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 23 > 2.57813 > 126.17034 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3708 3.4433 1.3880 C 0 0 -0.2612 2.2862 0.7301 C 0 0 0.7301 1.3230 0.7628 N 0 0 1.9274 1.7893 1.2596 C 0 0 1.6489 3.1540 1.7145 C 0 0 3.1392 1.2146 1.3077 C 0 0 3.4010 -0.1303 0.7542 C 0 0 2.5148 -1.0651 0.5896 N 0 0 3.1918 -2.1368 0.0563 C 0 0 4.5917 -1.7606 -0.0714 C 0 0 4.7753 -0.5024 0.3583 C 0 0 2.6528 -3.3203 -0.2868 C 0 0 1.2792 -3.6800 -0.1441 C 0 0 0.3766 -2.7676 0.3533 N 0 0 -0.8951 -3.2731 0.3659 C 0 0 -0.8279 -4.5735 -0.1075 C 0 0 0.5505 -4.8314 -0.4179 C 0 0 -1.9505 -2.4861 0.8868 C 0 0 -2.1326 -1.1766 0.6448 C 0 0 -1.4403 -0.2970 -0.1573 N 0 0 -2.1317 0.9516 -0.4536 C 0 0 3 0 0 0 -3.5697 0.6381 0.0988 C 0 0 2 0 0 0 -3.3462 -0.4493 1.1835 C 0 0 2 0 0 0 -1.4871 2.2109 0.1497 C 0 0 6.0046 0.3295 0.4535 C 0 0 6.0983 1.3470 -0.6741 C 0 0 5.6270 -2.6865 -0.6172 C 0 0 1.0473 -6.0676 -0.9415 C 0 0 2.1915 -6.6750 -0.6030 C 0 0 -1.9623 -5.5285 -0.2540 C 0 0 2.6442 3.9944 2.4423 C 0 0 -0.2521 4.6979 1.8104 C 0 0 -1.0601 4.8005 2.7187 O 0 0 0.2068 5.7184 1.0514 O 0 0 -2.3440 3.4522 -0.0831 C 0 0 -1.7284 4.3698 -1.1180 C 0 0 -2.3438 5.5803 -1.0875 O 0 0 -0.8377 4.0844 -1.9043 O 0 0 -4.5024 0.0952 -1.0172 C 0 0 -4.9495 1.1538 -2.0294 C 0 0 -5.9188 2.1540 -1.4474 C 0 0 -6.0124 3.2401 -2.2563 O 0 0 -6.5594 2.0205 -0.4156 O 0 0 -4.2172 -1.1120 1.2543 H 0 0 -3.0784 0.1443 2.5670 C 0 0 -4.0533 1.5055 0.5587 H 0 0 0.6373 0.4193 0.3269 H 0 0 3.9876 1.7513 1.7170 H 0 0 3.3049 -4.0759 -0.7150 H 0 0 0.6183 -1.8390 0.6700 H 0 0 -2.6905 -3.0078 1.4897 H 0 0 -0.6924 -0.6344 -0.7505 H 0 0 -2.1470 1.0865 -1.5407 H 0 0 6.8983 -0.3036 0.4284 H 0 0 6.0411 0.8416 1.4213 H 0 0 5.2576 2.0478 -0.6576 H 0 0 6.1104 0.8529 -1.6516 H 0 0 7.0210 1.9288 -0.5799 H 0 0 6.6157 -2.2222 -0.6702 H 0 0 5.3660 -3.0012 -1.6332 H 0 0 5.7169 -3.5782 0.0123 H 0 0 0.4066 -6.5904 -1.6490 H 0 0 2.4547 -7.6275 -1.0514 H 0 0 2.8762 -6.2637 0.1300 H 0 0 -2.9082 -5.0959 0.0858 H 0 0 -1.7778 -6.4332 0.3343 H 0 0 -2.0850 -5.8149 -1.3035 H 0 0 3.0067 3.4754 3.3360 H 0 0 2.2236 4.9483 2.7738 H 0 0 3.5005 4.2202 1.7983 H 0 0 -0.1923 6.5759 1.3113 H 0 0 -2.5302 3.9813 0.8531 H 0 0 -3.3263 3.1941 -0.4872 H 0 0 -1.9770 6.1916 -1.7613 H 0 0 -5.3935 -0.3503 -0.5567 H 0 0 -3.9984 -0.7132 -1.5617 H 0 0 -5.4627 0.6569 -2.8607 H 0 0 -4.0856 1.6885 -2.4353 H 0 0 -6.6463 3.9016 -1.9058 H 0 0 -3.9315 0.7467 2.8967 H 0 0 -2.1890 0.7810 2.5877 H 0 0 -2.9284 -0.6520 3.3045 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 24 > 2.69759000000001 > 126.2898 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2736 2.7232 2.5880 C 0 0 -0.8061 1.6877 1.6854 C 0 0 0.3348 1.0688 1.2030 N 0 0 1.5006 1.6085 1.7014 C 0 0 1.0752 2.6985 2.5852 C 0 0 2.7864 1.2758 1.5130 C 0 0 3.2383 0.1128 0.7204 C 0 0 2.4914 -0.8701 0.3140 N 0 0 3.3490 -1.7561 -0.2987 C 0 0 4.6921 -1.2056 -0.2360 C 0 0 4.6754 -0.0191 0.3895 C 0 0 3.0058 -2.9416 -0.8287 C 0 0 1.6746 -3.4367 -0.8708 C 0 0 0.6533 -2.5559 -1.1419 N 0 0 -0.5363 -3.2198 -1.2815 C 0 0 -0.2969 -4.5672 -1.0671 C 0 0 1.1058 -4.6999 -0.7884 C 0 0 -1.6733 -2.4911 -1.6944 C 0 0 -2.1263 -1.3832 -1.0870 C 0 0 -1.6905 -0.7239 0.0468 N 0 0 -2.6122 0.3169 0.4691 C 0 0 3 0 0 0 -3.2351 0.7351 -0.8996 C 0 0 2 0 0 0 -3.3438 -0.6366 -1.6287 C 0 0 2 0 0 0 -2.1025 1.4239 1.3858 C 0 0 5.7786 0.9231 0.7201 C 0 0 5.7993 2.1303 -0.2061 C 0 0 5.8760 -1.9052 -0.8160 C 0 0 1.7763 -5.9386 -0.5269 C 0 0 2.8961 -6.1158 0.1856 C 0 0 -1.3012 -5.6656 -1.1331 C 0 0 2.0238 3.5604 3.3512 C 0 0 -0.9896 3.6628 3.4495 C 0 0 -1.2422 4.8212 3.1648 O 0 0 -1.2745 3.0654 4.6292 O 0 0 -3.2744 2.1698 2.0217 C 0 0 -3.5458 3.5195 1.3937 C 0 0 -4.7842 3.9528 1.7478 O 0 0 -2.7797 4.1722 0.7022 O 0 0 -2.3503 1.7298 -1.6972 C 0 0 -2.9737 2.2228 -3.0084 C 0 0 -4.2188 3.0520 -2.8093 C 0 0 -4.9426 3.0952 -3.9571 O 0 0 -4.5380 3.6391 -1.7869 O 0 0 -3.2715 -0.5267 -2.7149 H 0 0 -4.6549 -1.3555 -1.3019 C 0 0 -4.2238 1.1793 -0.7374 H 0 0 0.3205 0.3141 0.5346 H 0 0 3.5651 1.8483 2.0049 H 0 0 3.7751 -3.5893 -1.2405 H 0 0 0.7751 -1.5620 -1.2848 H 0 0 -2.2146 -2.8784 -2.5544 H 0 0 -1.0424 -1.1780 0.6781 H 0 0 -3.3830 -0.2139 1.0471 H 0 0 6.7480 0.4171 0.6545 H 0 0 5.6975 1.2526 1.7616 H 0 0 4.8742 2.7111 -0.1345 H 0 0 5.9293 1.8245 -1.2498 H 0 0 6.6311 2.7917 0.0570 H 0 0 6.0457 -2.8604 -0.3080 H 0 0 6.7943 -1.3184 -0.7255 H 0 0 5.7250 -2.0997 -1.8833 H 0 0 1.3079 -6.8390 -0.9200 H 0 0 3.2976 -7.1146 0.3246 H 0 0 3.4285 -5.2992 0.6589 H 0 0 -2.3237 -5.2779 -1.1819 H 0 0 -1.2325 -6.3043 -0.2467 H 0 0 -1.1296 -6.2823 -2.0211 H 0 0 2.6326 2.9551 4.0310 H 0 0 1.5101 4.3117 3.9583 H 0 0 2.6907 4.0980 2.6688 H 0 0 -1.7378 3.6729 5.2445 H 0 0 -3.1334 2.2916 3.0975 H 0 0 -4.1916 1.5754 1.9203 H 0 0 -4.9825 4.8353 1.3682 H 0 0 -1.3840 1.2663 -1.9327 H 0 0 -2.1210 2.6027 -1.0819 H 0 0 -3.2100 1.3792 -3.6631 H 0 0 -2.2471 2.8549 -3.5319 H 0 0 -5.7512 3.6417 -3.8575 H 0 0 -5.5106 -0.7511 -1.6211 H 0 0 -4.7656 -1.5576 -0.2316 H 0 0 -4.7129 -2.3156 -1.8262 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 25 > 2.86857000000001 > 126.46078 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5740 3.4064 1.7748 C 0 0 -1.0942 2.1374 1.2338 C 0 0 0.0501 1.4797 0.8215 N 0 0 1.2050 2.1941 1.0457 C 0 0 0.7693 3.4514 1.6585 C 0 0 2.4895 1.8994 0.7998 C 0 0 2.9547 0.6226 0.2164 C 0 0 2.2224 -0.4207 -0.0430 N 0 0 3.0913 -1.3661 -0.5387 C 0 0 4.4257 -0.7895 -0.5605 C 0 0 4.3937 0.4652 -0.0902 C 0 0 2.7806 -2.6163 -0.9162 C 0 0 1.4801 -3.1899 -0.8859 C 0 0 0.3661 -2.3998 -1.0472 N 0 0 -0.7667 -3.1717 -1.0822 C 0 0 -0.3889 -4.4961 -0.9061 C 0 0 1.0398 -4.5045 -0.8005 C 0 0 -2.0215 -2.5805 -1.3560 C 0 0 -2.4946 -1.4492 -0.8097 C 0 0 -1.9485 -0.5819 0.1170 N 0 0 -2.8996 0.4011 0.6018 C 0 0 3 0 0 0 -3.8934 0.4843 -0.5995 C 0 0 2 0 0 0 -3.9000 -0.9630 -1.1528 C 0 0 2 0 0 0 -2.3833 1.7196 1.1702 C 0 0 5.4798 1.4721 0.0556 C 0 0 6.0484 1.5010 1.4666 C 0 0 5.6246 -1.5386 -1.0391 C 0 0 1.9253 -5.6176 -0.6336 C 0 0 1.7555 -6.8542 -1.1176 C 0 0 -1.3176 -5.6605 -0.8528 C 0 0 1.7031 4.5471 2.0542 C 0 0 -1.2993 4.5420 2.3407 C 0 0 -1.7495 5.4729 1.6935 O 0 0 -1.3588 4.4185 3.6856 O 0 0 -3.5361 2.5372 1.7488 C 0 0 -3.6501 2.3386 3.2436 C 0 0 -4.5603 3.2064 3.7568 O 0 0 -3.0445 1.5187 3.9173 O 0 0 -3.6142 1.5613 -1.6806 C 0 0 -2.5192 1.3282 -2.7234 C 0 0 -1.1192 1.6451 -2.2706 C 0 0 -0.9334 2.9649 -2.0203 O 0 0 -0.2268 0.8121 -2.1810 O 0 0 -4.0842 -0.9770 -2.2325 H 0 0 -4.9734 -1.8203 -0.4730 C 0 0 -4.8906 0.7216 -0.2042 H 0 0 0.0473 0.5785 0.3708 H 0 0 3.2590 2.6191 1.0570 H 0 0 3.5776 -3.2751 -1.2528 H 0 0 0.3836 -1.3970 -1.1762 H 0 0 -2.6721 -3.1355 -2.0289 H 0 0 -1.1530 -0.8843 0.6648 H 0 0 -3.4277 -0.0889 1.4338 H 0 0 5.1169 2.4678 -0.2218 H 0 0 6.2933 1.2586 -0.6468 H 0 0 6.4688 0.5279 1.7429 H 0 0 5.2846 1.7621 2.2056 H 0 0 6.8494 2.2441 1.5347 H 0 0 5.7696 -2.4510 -0.4513 H 0 0 6.5445 -0.9537 -0.9518 H 0 0 5.5114 -1.8159 -2.0923 H 0 0 2.8489 -5.4353 -0.0865 H 0 0 2.5083 -7.6146 -0.9384 H 0 0 0.8946 -7.1393 -1.7100 H 0 0 -0.9921 -6.3902 -0.1051 H 0 0 -1.3671 -6.1521 -1.8294 H 0 0 -2.3315 -5.3514 -0.5779 H 0 0 2.4153 4.1931 2.8067 H 0 0 1.1809 5.4082 2.4817 H 0 0 2.2628 4.9080 1.1850 H 0 0 -1.8296 5.1716 4.1020 H 0 0 -4.4951 2.2351 1.3170 H 0 0 -3.4349 3.5961 1.5079 H 0 0 -4.6607 3.0964 4.7263 H 0 0 -3.4788 2.5366 -1.2003 H 0 0 -4.5499 1.6542 -2.2510 H 0 0 -2.7131 1.9706 -3.5931 H 0 0 -2.5327 0.3094 -3.1197 H 0 0 -1.7202 3.5328 -2.1625 H 0 0 -5.9692 -1.4021 -0.6559 H 0 0 -4.8285 -1.8831 0.6111 H 0 0 -4.9672 -2.8421 -0.8685 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 26 > 2.88090000000001 > 126.47311 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3018 3.4225 1.4696 C 0 0 -0.3046 2.3021 0.7282 C 0 0 0.7233 1.3813 0.6508 N 0 0 1.9175 1.8524 1.1506 C 0 0 1.6009 3.1597 1.7312 C 0 0 3.1501 1.3227 1.1134 C 0 0 3.4321 0.0283 0.4590 C 0 0 2.5705 -0.9248 0.2719 N 0 0 3.2588 -1.9388 -0.3517 C 0 0 4.6346 -1.5007 -0.5269 C 0 0 4.7986 -0.2710 -0.0144 C 0 0 2.7458 -3.1245 -0.7258 C 0 0 1.3924 -3.5356 -0.5346 C 0 0 0.4699 -2.6629 -0.0100 N 0 0 -0.7665 -3.2385 0.0832 C 0 0 -0.6529 -4.5460 -0.3695 C 0 0 0.7192 -4.7316 -0.7557 C 0 0 -1.8430 -2.5019 0.6369 C 0 0 -2.0730 -1.1906 0.4512 C 0 0 -1.4183 -0.2476 -0.3107 N 0 0 -2.1482 0.9969 -0.5275 C 0 0 3 0 0 0 -3.5781 0.5907 -0.0154 C 0 0 2 0 0 0 -3.3162 -0.5372 1.0189 C 0 0 2 0 0 0 -1.5415 2.2277 0.1707 C 0 0 5.9863 0.6228 0.0196 C 0 0 6.7559 0.5038 1.3265 C 0 0 5.6717 -2.3453 -1.1878 C 0 0 1.3495 -5.9030 -1.2869 C 0 0 1.0589 -7.1728 -0.9782 C 0 0 -1.7646 -5.5359 -0.4439 C 0 0 2.5856 3.9688 2.5073 C 0 0 -0.3605 4.6034 2.0248 C 0 0 -1.1660 4.5819 2.9409 O 0 0 0.0577 5.7142 1.3771 O 0 0 -2.4482 3.4500 0.0650 C 0 0 -1.8772 4.4983 -0.8668 C 0 0 -2.5254 5.6788 -0.6891 O 0 0 -0.9946 4.3302 -1.6950 O 0 0 -4.4594 0.0526 -1.1756 C 0 0 -4.9671 1.1366 -2.1285 C 0 0 -5.9814 2.0585 -1.5014 C 0 0 -7.0406 1.3741 -1.0061 O 0 0 -5.8892 3.2778 -1.4774 O 0 0 -4.1608 -1.2363 1.0500 H 0 0 -3.0814 -0.0050 2.4325 C 0 0 -4.1167 1.4080 0.4739 H 0 0 0.6533 0.5178 0.1363 H 0 0 3.9950 1.8530 1.5381 H 0 0 3.4021 -3.8464 -1.2046 H 0 0 0.6789 -1.7189 0.2831 H 0 0 -2.5643 -3.0713 1.2197 H 0 0 -0.6717 -0.5290 -0.9337 H 0 0 -2.1612 1.2107 -1.6021 H 0 0 5.6823 1.6636 -0.1381 H 0 0 6.6612 0.3882 -0.8113 H 0 0 7.1285 -0.5157 1.4742 H 0 0 6.1325 0.7652 2.1876 H 0 0 7.6178 1.1789 1.3171 H 0 0 6.6524 -1.8612 -1.2053 H 0 0 5.3913 -2.5569 -2.2251 H 0 0 5.7914 -3.2960 -0.6576 H 0 0 2.1696 -5.7512 -1.9860 H 0 0 1.6185 -7.9838 -1.4332 H 0 0 0.2884 -7.4411 -0.2654 H 0 0 -2.7416 -5.0418 -0.4555 H 0 0 -1.7353 -6.2041 0.4224 H 0 0 -1.6976 -6.1359 -1.3566 H 0 0 2.9965 3.3839 3.3371 H 0 0 2.1389 4.8684 2.9405 H 0 0 3.4119 4.2891 1.8641 H 0 0 -0.3676 6.5247 1.7296 H 0 0 -2.6572 3.8677 1.0518 H 0 0 -3.4164 3.1938 -0.3707 H 0 0 -2.1884 6.3731 -1.2945 H 0 0 -5.3186 -0.4837 -0.7541 H 0 0 -3.8961 -0.6844 -1.7616 H 0 0 -5.4443 0.6728 -3.0000 H 0 0 -4.1402 1.7435 -2.5107 H 0 0 -7.7114 1.9728 -0.6141 H 0 0 -3.9560 0.5538 2.7817 H 0 0 -2.2115 0.6549 2.4964 H 0 0 -2.9154 -0.8327 3.1309 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 27 > 3.03708 > 126.62929 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3801 3.3290 1.9259 C 0 0 -0.2478 2.2924 1.0875 C 0 0 0.7519 1.3480 0.9491 N 0 0 1.9532 1.7424 1.4971 C 0 0 1.6671 3.0071 2.1791 C 0 0 3.1708 1.1824 1.4281 C 0 0 3.4205 -0.0606 0.6702 C 0 0 2.5374 -0.9793 0.4221 N 0 0 3.1986 -1.9579 -0.2811 C 0 0 4.5851 -1.5416 -0.4268 C 0 0 4.7754 -0.3474 0.1562 C 0 0 2.6546 -3.0979 -0.7431 C 0 0 1.2892 -3.4837 -0.5873 C 0 0 0.3806 -2.6151 -0.0320 N 0 0 -0.8713 -3.1642 0.0162 C 0 0 -0.7830 -4.4481 -0.5051 C 0 0 0.5900 -4.6490 -0.8790 C 0 0 -1.9381 -2.4353 0.5992 C 0 0 -2.1264 -1.1072 0.5105 C 0 0 -1.4312 -0.1293 -0.1654 N 0 0 -2.1145 1.1528 -0.2884 C 0 0 3 0 0 0 -3.5605 0.7655 0.1882 C 0 0 2 0 0 0 -3.3541 -0.4592 1.1177 C 0 0 2 0 0 0 -1.4765 2.3044 0.5077 C 0 0 5.9936 0.4952 0.2927 C 0 0 5.9936 1.6662 -0.6793 C 0 0 5.5977 -2.3645 -1.1501 C 0 0 1.1987 -5.8085 -1.4591 C 0 0 0.8778 -7.0840 -1.2088 C 0 0 -1.9170 -5.4048 -0.6490 C 0 0 2.6639 3.7186 3.0317 C 0 0 -0.2590 4.4736 2.5766 C 0 0 -1.0881 4.3918 3.4674 O 0 0 0.2095 5.6264 2.0473 O 0 0 -2.3396 3.5629 0.4795 C 0 0 -1.7020 4.6645 -0.3409 C 0 0 -2.3024 5.8521 -0.0687 O 0 0 -0.8084 4.5317 -1.1639 O 0 0 -4.4695 0.3895 -1.0079 C 0 0 -4.8824 1.6020 -1.8392 C 0 0 -5.8118 1.1915 -2.9488 C 0 0 -5.1209 0.6937 -4.0037 O 0 0 -7.0305 1.2766 -2.9061 O 0 0 -4.2239 -1.1263 1.0784 H 0 0 -3.1166 -0.0573 2.5739 C 0 0 -4.0626 1.5617 0.7480 H 0 0 0.6645 0.5336 0.3626 H 0 0 4.0255 1.6528 1.9010 H 0 0 3.2920 -3.8001 -1.2738 H 0 0 0.6090 -1.6929 0.3120 H 0 0 -2.6860 -3.0238 1.1273 H 0 0 -0.6837 -0.3838 -0.7989 H 0 0 -2.1109 1.4477 -1.3434 H 0 0 6.8947 -0.1030 0.1186 H 0 0 6.0850 0.8642 1.3202 H 0 0 5.1451 2.3358 -0.5059 H 0 0 5.9463 1.3184 -1.7169 H 0 0 6.9111 2.2519 -0.5624 H 0 0 5.7379 -3.3288 -0.6506 H 0 0 6.5744 -1.8754 -1.1992 H 0 0 5.2792 -2.5493 -2.1817 H 0 0 2.0269 -5.6436 -2.1457 H 0 0 1.4231 -7.8857 -1.6964 H 0 0 0.0964 -7.3662 -0.5129 H 0 0 -2.8802 -4.8845 -0.6657 H 0 0 -1.9262 -6.1089 0.1889 H 0 0 -1.8406 -5.9685 -1.5840 H 0 0 3.0504 3.0526 3.8107 H 0 0 2.2367 4.5891 3.5379 H 0 0 3.5047 4.0716 2.4255 H 0 0 -0.1995 6.4137 2.4657 H 0 0 -2.5634 3.9019 1.4930 H 0 0 -3.3028 3.3806 -0.0064 H 0 0 -1.9201 6.5829 -0.5996 H 0 0 -5.3800 -0.0940 -0.6294 H 0 0 -3.9772 -0.3515 -1.6503 H 0 0 -4.0241 2.1212 -2.2777 H 0 0 -5.4062 2.3372 -1.2172 H 0 0 -5.7163 0.4161 -4.7322 H 0 0 -3.9785 0.4940 2.9643 H 0 0 -2.2300 0.5717 2.6983 H 0 0 -2.9788 -0.9454 3.2005 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 28 > 3.04557000000001 > 126.63778 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6655 3.1431 2.0478 C 0 0 -0.0252 2.1704 1.1915 C 0 0 1.0088 1.4608 0.6099 N 0 0 2.2468 1.8188 1.0853 C 0 0 2.0025 2.9598 1.9718 C 0 0 3.4423 1.2560 0.8607 C 0 0 3.5606 -0.0182 0.1186 C 0 0 2.6696 -0.9676 0.1101 N 0 0 3.2428 -2.0044 -0.5889 C 0 0 4.5605 -1.5745 -1.0316 C 0 0 4.8069 -0.3245 -0.6102 C 0 0 2.7017 -3.2210 -0.7690 C 0 0 1.4203 -3.5942 -0.2783 C 0 0 0.3462 -2.7777 -0.5336 N 0 0 -0.8138 -3.3384 -0.0562 C 0 0 -0.4850 -4.5497 0.5372 C 0 0 0.9331 -4.7184 0.3737 C 0 0 -2.0506 -2.6987 -0.3288 C 0 0 -2.2752 -1.3815 -0.1817 C 0 0 -1.4522 -0.4101 0.3202 N 0 0 -1.7951 0.9430 -0.0655 C 0 0 3 0 0 0 -3.3003 0.8079 -0.4577 C 0 0 2 0 0 0 -3.5469 -0.7193 -0.6804 C 0 0 2 0 0 0 -1.3509 1.9416 1.0116 C 0 0 5.9949 0.5547 -0.7741 C 0 0 5.7637 1.6427 -1.8123 C 0 0 5.4590 -2.4462 -1.8432 C 0 0 1.7740 -5.8034 0.7822 C 0 0 1.4224 -7.0877 0.9181 C 0 0 -1.4491 -5.4753 1.1957 C 0 0 3.0944 3.7337 2.6286 C 0 0 0.0907 4.2488 2.8156 C 0 0 0.0026 4.2550 4.0341 O 0 0 -0.2878 5.2699 2.0121 O 0 0 -2.4237 2.5946 1.8538 C 0 0 -3.0474 3.7845 1.1564 C 0 0 -4.2180 4.1484 1.7425 O 0 0 -2.5639 4.3882 0.2084 O 0 0 -3.6207 1.6405 -1.7152 C 0 0 -5.1132 1.6706 -2.0463 C 0 0 -5.4124 2.5930 -3.2019 C 0 0 -6.7544 2.6890 -3.3854 O 0 0 -4.5900 3.1731 -3.8945 O 0 0 -3.6658 -0.9363 -1.7495 H 0 0 -4.7882 -1.1973 0.0754 C 0 0 -3.9556 1.1523 0.3468 H 0 0 0.8687 0.6833 -0.0170 H 0 0 4.3493 1.6632 1.2931 H 0 0 3.2719 -3.9983 -1.2707 H 0 0 0.3966 -1.9049 -1.0422 H 0 0 -2.8424 -3.3283 -0.7272 H 0 0 -0.5381 -0.6523 0.6803 H 0 0 -1.2342 1.1777 -0.9819 H 0 0 6.8695 -0.0337 -1.0725 H 0 0 6.2640 1.0094 0.1856 H 0 0 6.6626 2.2586 -1.9181 H 0 0 4.9374 2.3024 -1.5288 H 0 0 5.5340 1.2107 -2.7923 H 0 0 5.7415 -3.3407 -1.2784 H 0 0 6.3820 -1.9367 -2.1341 H 0 0 4.9607 -2.7594 -2.7668 H 0 0 2.8201 -5.5692 0.9740 H 0 0 2.1612 -7.8224 1.2223 H 0 0 0.4214 -7.4492 0.7180 H 0 0 -2.3750 -4.9596 1.4708 H 0 0 -1.0276 -5.8913 2.1160 H 0 0 -1.7095 -6.2968 0.5210 H 0 0 2.7136 4.5771 3.2121 H 0 0 3.7809 4.1418 1.8791 H 0 0 3.6638 3.0938 3.3106 H 0 0 -0.1490 5.1305 1.0504 H 0 0 -3.1911 1.8567 2.1076 H 0 0 -2.0392 2.9334 2.8182 H 0 0 -4.4889 3.5980 2.5081 H 0 0 -3.2676 2.6674 -1.5722 H 0 0 -3.0635 1.2488 -2.5763 H 0 0 -5.4639 0.6702 -2.3187 H 0 0 -5.6746 2.0248 -1.1745 H 0 0 -6.9774 3.2820 -4.1342 H 0 0 -5.6773 -0.6434 -0.2416 H 0 0 -4.9794 -2.2596 -0.1100 H 0 0 -4.6759 -1.0623 1.1572 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 29 > 3.11687000000001 > 126.70908 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3006 2.7921 2.5452 C 0 0 -0.8343 1.7447 1.6572 C 0 0 0.3058 1.1174 1.1832 N 0 0 1.4715 1.6459 1.6930 C 0 0 1.0479 2.7474 2.5630 C 0 0 2.7554 1.2976 1.5214 C 0 0 3.2032 0.1263 0.7389 C 0 0 2.4528 -0.8575 0.3414 N 0 0 3.3079 -1.7530 -0.2610 C 0 0 4.6531 -1.2076 -0.2016 C 0 0 4.6399 -0.0144 0.4105 C 0 0 2.9601 -2.9418 -0.7803 C 0 0 1.6252 -3.4256 -0.8227 C 0 0 0.6175 -2.5415 -1.1301 N 0 0 -0.5789 -3.1950 -1.2595 C 0 0 -0.3569 -4.5388 -1.0081 C 0 0 1.0416 -4.6795 -0.7115 C 0 0 -1.7030 -2.4598 -1.6954 C 0 0 -2.1496 -1.3424 -1.1006 C 0 0 -1.7176 -0.6846 0.0362 N 0 0 -2.6349 0.3637 0.4469 C 0 0 3 0 0 0 -3.2324 0.7895 -0.9289 C 0 0 2 0 0 0 -3.3500 -0.5803 -1.6603 C 0 0 2 0 0 0 -2.1301 1.4699 1.3665 C 0 0 5.7459 0.9287 0.7290 C 0 0 5.7669 2.1256 -0.2104 C 0 0 5.8344 -1.9174 -0.7743 C 0 0 1.6964 -5.9168 -0.4079 C 0 0 2.8053 -6.0841 0.3240 C 0 0 -1.3727 -5.6273 -1.0535 C 0 0 1.9982 3.6084 3.3277 C 0 0 -1.0160 3.7778 3.3545 C 0 0 -1.4722 3.5682 4.4662 O 0 0 -1.0519 4.9623 2.7040 O 0 0 -3.3050 2.1933 2.0221 C 0 0 -3.6454 3.5179 1.3760 C 0 0 -4.8583 3.9459 1.8146 O 0 0 -2.9498 4.1562 0.6021 O 0 0 -2.3204 1.7654 -1.7192 C 0 0 -2.9431 2.2900 -3.0139 C 0 0 -4.1525 3.1487 -2.7543 C 0 0 -5.2922 2.5115 -3.1181 O 0 0 -4.1227 4.2678 -2.2632 O 0 0 -3.2598 -0.4679 -2.7453 H 0 0 -4.6749 -1.2816 -1.3535 C 0 0 -4.2149 1.2517 -0.7786 H 0 0 0.2897 0.3506 0.5286 H 0 0 3.5353 1.8638 2.0190 H 0 0 3.7259 -3.5992 -1.1829 H 0 0 0.7522 -1.5534 -1.2992 H 0 0 -2.2367 -2.8472 -2.5599 H 0 0 -1.0812 -1.1443 0.6755 H 0 0 -3.4177 -0.1622 1.0127 H 0 0 6.7141 0.4200 0.6665 H 0 0 5.6677 1.2696 1.7670 H 0 0 4.8423 2.7079 -0.1450 H 0 0 5.8962 1.8081 -1.2507 H 0 0 6.5994 2.7893 0.0448 H 0 0 6.0020 -2.8667 -0.2546 H 0 0 6.7541 -1.3318 -0.6917 H 0 0 5.6817 -2.1246 -1.8389 H 0 0 1.2242 -6.8233 -0.7821 H 0 0 3.1957 -7.0821 0.4961 H 0 0 3.3388 -5.2592 0.7812 H 0 0 -2.3898 -5.2301 -1.1302 H 0 0 -1.3240 -6.2380 -0.1462 H 0 0 -1.1952 -6.2742 -1.9186 H 0 0 2.5992 3.0034 4.0148 H 0 0 1.4867 4.3660 3.9289 H 0 0 2.6723 4.1367 2.6454 H 0 0 -1.5121 5.6534 3.2262 H 0 0 -3.1323 2.3421 3.0897 H 0 0 -4.2047 1.5671 1.9663 H 0 0 -5.1001 4.8129 1.4248 H 0 0 -1.3700 1.2771 -1.9687 H 0 0 -2.0606 2.6242 -1.0960 H 0 0 -3.2029 1.4796 -3.7019 H 0 0 -2.2168 2.9127 -3.5500 H 0 0 -6.0878 3.0581 -2.9437 H 0 0 -5.5179 -0.6653 -1.6836 H 0 0 -4.8036 -1.4842 -0.2853 H 0 0 -4.7382 -2.2399 -1.8806 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 30 > 3.15249 > 126.7447 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3113 2.7497 2.6237 C 0 0 -0.8756 1.6626 1.8068 C 0 0 0.2394 1.0996 1.2099 N 0 0 1.4222 1.6885 1.6006 C 0 0 1.0316 2.7790 2.4998 C 0 0 2.6987 1.4001 1.3066 C 0 0 3.1250 0.2438 0.4899 C 0 0 2.3838 -0.7701 0.1554 N 0 0 3.2197 -1.6314 -0.5196 C 0 0 4.5418 -1.0321 -0.5737 C 0 0 4.5333 0.1600 0.0409 C 0 0 2.8781 -2.8339 -1.0118 C 0 0 1.5659 -3.3741 -0.9442 C 0 0 0.4987 -2.5309 -1.1479 N 0 0 -0.6763 -3.2332 -1.1808 C 0 0 -0.3777 -4.5690 -0.9704 C 0 0 1.0467 -4.6533 -0.8023 C 0 0 -1.8635 -2.5398 -1.5030 C 0 0 -2.3024 -1.4561 -0.8439 C 0 0 -1.8006 -0.8074 0.2695 N 0 0 -2.7186 0.1941 0.7821 C 0 0 3 0 0 0 -3.4406 0.6275 -0.5282 C 0 0 2 0 0 0 -3.5733 -0.7286 -1.2823 C 0 0 2 0 0 0 -2.1767 1.3058 1.6720 C 0 0 5.6244 1.1460 0.2675 C 0 0 5.5227 2.3393 -0.6711 C 0 0 5.6974 -1.6937 -1.2477 C 0 0 1.7760 -5.8655 -0.5784 C 0 0 2.9526 -5.9953 0.0474 C 0 0 -1.3483 -5.6984 -0.9406 C 0 0 2.0042 3.7186 3.1322 C 0 0 -1.0005 3.7456 3.4423 C 0 0 -1.2465 3.6218 4.6306 O 0 0 -1.2777 4.8359 2.6930 O 0 0 -3.3004 1.9297 2.4978 C 0 0 -3.8816 3.1913 1.8984 C 0 0 -4.9421 3.6041 2.6419 O 0 0 -3.4822 3.7892 0.9123 O 0 0 -2.6280 1.6402 -1.3747 C 0 0 -3.4656 2.2529 -2.4954 C 0 0 -2.6546 3.2567 -3.2686 C 0 0 -2.6950 4.4764 -2.6785 O 0 0 -2.0187 3.0070 -4.2826 O 0 0 -3.5786 -0.5828 -2.3680 H 0 0 -4.8408 -1.4864 -0.8834 C 0 0 -4.4216 1.0588 -0.2941 H 0 0 0.1974 0.3190 0.5731 H 0 0 3.4943 2.0080 1.7235 H 0 0 3.6337 -3.4578 -1.4813 H 0 0 0.5764 -1.5359 -1.3115 H 0 0 -2.4509 -2.9300 -2.3305 H 0 0 -1.0910 -1.2515 0.8388 H 0 0 -3.4304 -0.3734 1.3982 H 0 0 6.6031 0.6743 0.1266 H 0 0 5.6186 1.4875 1.3084 H 0 0 4.5847 2.8859 -0.5305 H 0 0 5.5788 2.0235 -1.7184 H 0 0 6.3471 3.0352 -0.4851 H 0 0 5.9454 -2.6366 -0.7493 H 0 0 6.5972 -1.0723 -1.2402 H 0 0 5.4632 -1.9046 -2.2968 H 0 0 1.3087 -6.7861 -0.9234 H 0 0 3.3969 -6.9783 0.1677 H 0 0 3.4921 -5.1549 0.4681 H 0 0 -2.3835 -5.3431 -0.9231 H 0 0 -1.1953 -6.3142 -0.0484 H 0 0 -1.2215 -6.3301 -1.8256 H 0 0 2.7085 3.1731 3.7692 H 0 0 1.5138 4.4675 3.7612 H 0 0 2.5705 4.2591 2.3665 H 0 0 -1.7278 5.5336 3.2151 H 0 0 -2.9691 2.1332 3.5186 H 0 0 -4.1256 1.2146 2.6062 H 0 0 -5.3377 4.4273 2.2838 H 0 0 -1.7366 1.1649 -1.8040 H 0 0 -2.2488 2.4523 -0.7488 H 0 0 -4.3596 2.7476 -2.0982 H 0 0 -3.8187 1.4947 -3.2020 H 0 0 -2.1586 5.1368 -3.1668 H 0 0 -5.7302 -0.8952 -1.1255 H 0 0 -4.8707 -1.7176 0.1863 H 0 0 -4.9138 -2.4345 -1.4272 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 31 > 3.19458 > 126.78679 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3180 2.8400 2.5144 C 0 0 -0.8858 1.7221 1.7427 C 0 0 0.2206 1.1685 1.1209 N 0 0 1.4019 1.7961 1.4513 C 0 0 1.0185 2.8976 2.3399 C 0 0 2.6732 1.5317 1.1149 C 0 0 3.0974 0.3648 0.3126 C 0 0 2.3701 -0.6741 0.0281 N 0 0 3.2021 -1.5293 -0.6603 C 0 0 4.5040 -0.8973 -0.7806 C 0 0 4.4916 0.3011 -0.1791 C 0 0 2.8722 -2.7491 -1.1158 C 0 0 1.5780 -3.3198 -0.9831 C 0 0 0.4826 -2.5084 -1.1647 N 0 0 -0.6743 -3.2403 -1.1326 C 0 0 -0.3334 -4.5624 -0.9011 C 0 0 1.0981 -4.6073 -0.7888 C 0 0 -1.8902 -2.5851 -1.4258 C 0 0 -2.3317 -1.4960 -0.7776 C 0 0 -1.8065 -0.8064 0.3001 N 0 0 -2.7287 0.1889 0.8173 C 0 0 3 0 0 0 -3.5053 0.5701 -0.4778 C 0 0 2 0 0 0 -3.6345 -0.8095 -1.1887 C 0 0 2 0 0 0 -2.1830 1.3369 1.6573 C 0 0 5.5501 1.3393 -0.0627 C 0 0 6.3311 1.2175 1.2375 C 0 0 5.6531 -1.5404 -1.4820 C 0 0 1.8674 -5.7947 -0.5644 C 0 0 3.0730 -5.8784 0.0124 C 0 0 -1.2725 -5.7144 -0.8041 C 0 0 1.9912 3.8700 2.9202 C 0 0 -0.9983 3.8281 3.3496 C 0 0 -1.2151 3.7011 4.5432 O 0 0 -1.3057 4.9156 2.6081 O 0 0 -3.2956 1.9664 2.4936 C 0 0 -3.8953 3.2141 1.8835 C 0 0 -4.9407 3.6371 2.6426 O 0 0 -3.5210 3.7943 0.8771 O 0 0 -2.7435 1.5729 -1.3813 C 0 0 -3.6338 2.1399 -2.4851 C 0 0 -2.8787 3.1531 -3.3010 C 0 0 -2.1214 2.5495 -4.2493 O 0 0 -2.9200 4.3620 -3.1243 O 0 0 -3.6827 -0.6944 -2.2771 H 0 0 -4.8680 -1.5851 -0.7232 C 0 0 -4.4867 0.9877 -0.2213 H 0 0 0.1735 0.3736 0.5022 H 0 0 3.4690 2.1684 1.4860 H 0 0 3.6241 -3.3636 -1.6036 H 0 0 0.5281 -1.5163 -1.3575 H 0 0 -2.4978 -3.0103 -2.2209 H 0 0 -1.0676 -1.2191 0.8559 H 0 0 -3.4058 -0.3761 1.4735 H 0 0 5.1120 2.3403 -0.1421 H 0 0 6.2492 1.2634 -0.9031 H 0 0 6.8330 0.2462 1.3070 H 0 0 5.6808 1.3258 2.1115 H 0 0 7.0982 1.9970 1.2904 H 0 0 5.9004 -2.5010 -1.0174 H 0 0 6.5574 -0.9258 -1.4483 H 0 0 5.4131 -1.7142 -2.5362 H 0 0 1.4098 -6.7359 -0.8637 H 0 0 3.5469 -6.8466 0.1386 H 0 0 3.6090 -5.0140 0.3861 H 0 0 -2.3148 -5.3845 -0.7532 H 0 0 -1.0681 -6.3034 0.0960 H 0 0 -1.1654 -6.3649 -1.6781 H 0 0 2.7314 3.3519 3.5391 H 0 0 1.5068 4.6183 3.5547 H 0 0 2.5162 4.4102 2.1252 H 0 0 -1.7500 5.6090 3.1410 H 0 0 -2.9467 2.1877 3.5047 H 0 0 -4.1152 1.2491 2.6276 H 0 0 -5.3479 4.4515 2.2775 H 0 0 -1.8594 1.1011 -1.8290 H 0 0 -2.3575 2.4100 -0.7938 H 0 0 -4.5107 2.6399 -2.0575 H 0 0 -4.0148 1.3619 -3.1546 H 0 0 -1.6147 3.2000 -4.7808 H 0 0 -5.7800 -1.0221 -0.9482 H 0 0 -4.8538 -1.7871 0.3528 H 0 0 -4.9372 -2.5496 -1.2381 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 32 > 3.21774000000001 > 126.80995 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.8085 3.6601 1.6603 C 0 0 0.0182 2.5894 1.0281 C 0 0 0.9238 1.5481 0.9215 N 0 0 2.1976 1.8895 1.3220 C 0 0 2.0804 3.2512 1.8526 C 0 0 3.3591 1.2212 1.2451 C 0 0 3.4986 -0.1142 0.6245 C 0 0 2.5240 -0.9018 0.2835 N 0 0 3.1157 -2.0232 -0.2529 C 0 0 4.5559 -1.8339 -0.2087 C 0 0 4.8500 -0.6505 0.3512 C 0 0 2.4700 -3.0983 -0.7386 C 0 0 1.0538 -3.2578 -0.7482 C 0 0 0.2805 -2.5119 0.1070 N 0 0 -1.0463 -2.7973 -0.0555 C 0 0 -1.1524 -3.8078 -0.9977 C 0 0 0.1836 -4.0785 -1.4566 C 0 0 -1.9771 -2.1140 0.7588 C 0 0 -2.0933 -0.7756 0.7760 C 0 0 -1.4388 0.1833 0.0357 N 0 0 -2.0835 1.4847 0.0010 C 0 0 3 0 0 0 -3.4166 1.2040 0.7792 C 0 0 2 0 0 0 -3.1621 -0.0874 1.5945 C 0 0 2 0 0 0 -1.2659 2.6429 0.5885 C 0 0 6.1601 0.0105 0.5943 C 0 0 6.6426 -0.1880 2.0236 C 0 0 5.5196 -2.8552 -0.7134 C 0 0 0.6196 -5.0190 -2.4448 C 0 0 -0.0527 -5.3958 -3.5393 C 0 0 -2.4206 -4.4603 -1.4274 C 0 0 3.2073 3.9789 2.5074 C 0 0 0.3502 4.9517 2.1709 C 0 0 -0.3165 5.1027 3.1813 O 0 0 0.7867 5.9447 1.3637 O 0 0 -2.0519 3.9513 0.5266 C 0 0 -1.5223 4.8616 -0.5605 C 0 0 -2.0543 6.1037 -0.4236 O 0 0 -0.7578 4.5498 -1.4613 O 0 0 -4.6366 1.0902 -0.1679 C 0 0 -4.6050 -0.0427 -1.1975 C 0 0 -5.8187 -0.0124 -2.0948 C 0 0 -5.7676 -1.0393 -2.9819 O 0 0 -6.7282 0.8022 -2.0531 O 0 0 -4.0749 -0.6903 1.6689 H 0 0 -2.6603 0.2139 3.0078 C 0 0 -3.6549 2.0191 1.4741 H 0 0 0.7084 0.6691 0.4776 H 0 0 4.2701 1.6806 1.6123 H 0 0 3.0492 -3.9102 -1.1701 H 0 0 0.6405 -1.8329 0.7642 H 0 0 -2.6606 -2.7177 1.3502 H 0 0 -0.7820 -0.0962 -0.6830 H 0 0 -2.2935 1.7409 -1.0449 H 0 0 6.0947 1.0802 0.3669 H 0 0 6.9188 -0.3833 -0.0914 H 0 0 6.7739 -1.2514 2.2514 H 0 0 5.9380 0.2298 2.7498 H 0 0 7.6077 0.3085 2.1674 H 0 0 6.5605 -2.5596 -0.5540 H 0 0 5.3840 -3.0148 -1.7881 H 0 0 5.3753 -3.8105 -0.1976 H 0 0 1.6101 -5.4507 -2.3156 H 0 0 0.3880 -6.1095 -4.2281 H 0 0 -1.0303 -5.0036 -3.7919 H 0 0 -2.2839 -5.5385 -1.5564 H 0 0 -2.7666 -4.0318 -2.3732 H 0 0 -3.2146 -4.3220 -0.6864 H 0 0 3.5959 3.4043 3.3548 H 0 0 2.9057 4.9569 2.8940 H 0 0 4.0223 4.1469 1.7957 H 0 0 0.4964 6.8270 1.6788 H 0 0 -2.0570 4.4555 1.4941 H 0 0 -3.1025 3.7754 0.2717 H 0 0 -1.7422 6.7124 -1.1267 H 0 0 -4.7541 2.0477 -0.6926 H 0 0 -5.5386 0.9773 0.4487 H 0 0 -4.5972 -1.0134 -0.6921 H 0 0 -3.7202 0.0422 -1.8358 H 0 0 -6.5462 -1.0438 -3.5783 H 0 0 -3.4166 0.7703 3.5715 H 0 0 -1.7397 0.8067 3.0051 H 0 0 -2.4554 -0.7143 3.5526 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 33 > 3.22259000000001 > 126.8148 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4243 3.2939 2.1918 C 0 0 -0.9833 2.1211 1.4967 C 0 0 0.1383 1.4971 0.9782 N 0 0 1.3137 2.1533 1.2699 C 0 0 0.9167 3.3285 2.0505 C 0 0 2.5890 1.8647 0.9720 C 0 0 3.0230 0.6482 0.2526 C 0 0 2.2766 -0.3706 -0.0552 N 0 0 3.1208 -1.2779 -0.6554 C 0 0 4.4532 -0.7003 -0.6966 C 0 0 4.4457 0.5164 -0.1334 C 0 0 2.7821 -2.4987 -1.1002 C 0 0 1.4678 -3.0369 -1.0511 C 0 0 0.3880 -2.2078 -1.2376 N 0 0 -0.7742 -2.9316 -1.2498 C 0 0 -0.4538 -4.2650 -1.0396 C 0 0 0.9754 -4.3297 -0.9310 C 0 0 -1.9886 -2.2737 -1.5454 C 0 0 -2.4400 -1.1790 -0.9134 C 0 0 -1.9150 -0.4539 0.1386 N 0 0 -2.8403 0.5350 0.6611 C 0 0 3 0 0 0 -3.7265 0.8190 -0.5929 C 0 0 2 0 0 0 -3.7768 -0.5581 -1.3021 C 0 0 2 0 0 0 -2.2843 1.7505 1.3950 C 0 0 5.5363 1.5147 0.0309 C 0 0 6.1930 1.4252 1.4005 C 0 0 5.6246 -1.4088 -1.2905 C 0 0 1.8190 -5.4697 -0.7299 C 0 0 1.5829 -6.7250 -1.1298 C 0 0 -1.4328 -5.3850 -0.9574 C 0 0 1.8833 4.3354 2.5803 C 0 0 -1.1106 4.3366 2.9517 C 0 0 -1.5120 5.3892 2.4838 O 0 0 -1.1923 3.9723 4.2509 O 0 0 -3.4185 2.5262 2.0597 C 0 0 -3.5896 2.1127 3.5045 C 0 0 -4.5060 2.9132 4.1085 O 0 0 -3.0185 1.1929 4.0710 O 0 0 -3.2664 1.9788 -1.5161 C 0 0 -1.8793 1.9065 -2.1599 C 0 0 -1.8330 1.0883 -3.4263 C 0 0 -0.6426 0.4464 -3.5374 O 0 0 -2.7161 1.0293 -4.2691 O 0 0 -3.8712 -0.4434 -2.3862 H 0 0 -4.9530 -1.4045 -0.8031 C 0 0 -4.7372 1.0912 -0.2600 H 0 0 0.1047 0.6558 0.4244 H 0 0 3.3777 2.5315 1.3026 H 0 0 3.5505 -3.1502 -1.5086 H 0 0 0.4466 -1.2101 -1.3944 H 0 0 -2.6076 -2.7242 -2.3180 H 0 0 -1.1597 -0.8432 0.6889 H 0 0 -3.4588 -0.0037 1.3944 H 0 0 5.1534 2.5278 -0.1347 H 0 0 6.3035 1.3686 -0.7381 H 0 0 6.6397 0.4379 1.5603 H 0 0 5.4747 1.6067 2.2064 H 0 0 6.9892 2.1718 1.4855 H 0 0 5.7977 -2.3627 -0.7809 H 0 0 6.5483 -0.8290 -1.2063 H 0 0 5.4570 -1.6065 -2.3545 H 0 0 2.7682 -5.2961 -0.2255 H 0 0 2.3114 -7.5039 -0.9281 H 0 0 0.6916 -7.0117 -1.6743 H 0 0 -2.4400 -5.0207 -0.7296 H 0 0 -1.1590 -6.0884 -0.1650 H 0 0 -1.4768 -5.9225 -1.9097 H 0 0 2.5999 3.8617 3.2595 H 0 0 1.3894 5.1364 3.1384 H 0 0 2.4364 4.8059 1.7607 H 0 0 -1.6355 4.6567 4.7962 H 0 0 -4.3724 2.3346 1.5570 H 0 0 -3.2669 3.6036 1.9869 H 0 0 -4.6436 2.6647 5.0474 H 0 0 -3.3082 2.9056 -0.9298 H 0 0 -4.0236 2.1010 -2.3015 H 0 0 -1.1331 1.5362 -1.4565 H 0 0 -1.5668 2.9183 -2.4462 H 0 0 -0.5874 -0.0798 -4.3635 H 0 0 -5.9027 -0.9026 -1.0166 H 0 0 -4.9034 -1.5865 0.2759 H 0 0 -4.9746 -2.3787 -1.3035 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 34 > 3.24528000000001 > 126.83749 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2673 3.1854 2.2746 C 0 0 -0.8137 2.0508 1.5113 C 0 0 0.3189 1.4079 1.0428 N 0 0 1.4923 2.0000 1.4565 C 0 0 1.0807 3.1699 2.2381 C 0 0 2.7755 1.6576 1.2700 C 0 0 3.2200 0.4285 0.5796 C 0 0 2.4603 -0.5520 0.1910 N 0 0 3.3153 -1.4969 -0.3305 C 0 0 4.6713 -0.9837 -0.2352 C 0 0 4.6659 0.2303 0.3336 C 0 0 2.9636 -2.6984 -0.8162 C 0 0 1.6260 -3.1721 -0.9037 C 0 0 0.6089 -2.2871 -1.1691 N 0 0 -0.5803 -2.9509 -1.3079 C 0 0 -0.3450 -4.3029 -1.1031 C 0 0 1.0629 -4.4410 -0.8612 C 0 0 -1.7287 -2.2256 -1.6966 C 0 0 -2.1829 -1.1232 -1.0800 C 0 0 -1.7236 -0.4480 0.0325 N 0 0 -2.6573 0.5595 0.5013 C 0 0 3 0 0 0 -3.3911 0.9384 -0.8296 C 0 0 2 0 0 0 -3.4493 -0.4272 -1.5685 C 0 0 2 0 0 0 -2.1163 1.7213 1.3253 C 0 0 5.7806 1.1754 0.6124 C 0 0 6.2973 1.0488 2.0380 C 0 0 5.8609 -1.7460 -0.7156 C 0 0 1.8289 -5.6249 -0.6081 C 0 0 1.5670 -6.8625 -1.0455 C 0 0 -1.3799 -5.3740 -1.1428 C 0 0 2.0398 4.1260 2.8663 C 0 0 -0.9755 4.2411 2.9950 C 0 0 -1.3089 4.1838 4.1667 O 0 0 -1.1722 5.2961 2.1718 O 0 0 -3.2686 2.5016 1.9507 C 0 0 -3.5073 2.0682 3.3801 C 0 0 -4.4505 2.8618 3.9512 O 0 0 -2.9629 1.1410 3.9606 O 0 0 -2.6492 2.0236 -1.6547 C 0 0 -3.5136 2.6685 -2.7425 C 0 0 -3.6659 1.8463 -3.9927 C 0 0 -2.4737 1.6569 -4.6087 O 0 0 -4.7300 1.4203 -4.4188 O 0 0 -3.4166 -0.3066 -2.6537 H 0 0 -4.7116 -1.2124 -1.2028 C 0 0 -4.4004 1.3047 -0.6055 H 0 0 0.2952 0.5817 0.4661 H 0 0 3.5592 2.2791 1.6889 H 0 0 3.7366 -3.3847 -1.1522 H 0 0 0.7295 -1.2904 -1.2927 H 0 0 -2.2967 -2.6291 -2.5318 H 0 0 -1.0401 -0.8854 0.6383 H 0 0 -3.3703 0.0267 1.1475 H 0 0 5.4626 2.2063 0.4204 H 0 0 6.6109 0.9976 -0.0805 H 0 0 6.6809 0.0410 2.2310 H 0 0 5.5136 1.2594 2.7728 H 0 0 7.1147 1.7573 2.2062 H 0 0 6.7981 -1.2113 -0.5357 H 0 0 5.7905 -1.9323 -1.7923 H 0 0 5.9370 -2.7085 -0.1985 H 0 0 2.7389 -5.5055 -0.0223 H 0 0 2.2371 -7.6787 -0.7945 H 0 0 0.7126 -7.0992 -1.6674 H 0 0 -2.3869 -4.9637 -1.0133 H 0 0 -1.2236 -6.1008 -0.3397 H 0 0 -1.3506 -5.8953 -2.1047 H 0 0 2.6828 3.6100 3.5871 H 0 0 1.5339 4.9332 3.4043 H 0 0 2.6727 4.5921 2.1038 H 0 0 -1.6360 6.0322 2.6248 H 0 0 -4.2010 2.3271 1.4026 H 0 0 -3.1006 3.5781 1.9019 H 0 0 -4.6293 2.6033 4.8805 H 0 0 -1.7233 1.6198 -2.0809 H 0 0 -2.3543 2.8419 -0.9891 H 0 0 -3.0720 3.6264 -3.0446 H 0 0 -4.5118 2.9013 -2.3540 H 0 0 -2.5675 1.1304 -5.4310 H 0 0 -5.6064 -0.6533 -1.4964 H 0 0 -4.7776 -1.4151 -0.1287 H 0 0 -4.7375 -2.1756 -1.7238 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 35 > 3.26558 > 126.85779 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5382 3.3808 1.8977 C 0 0 -0.0881 2.4124 0.9806 C 0 0 0.8541 1.4066 0.8877 N 0 0 2.0335 1.7050 1.5344 C 0 0 1.7786 2.9656 2.2361 C 0 0 3.2136 1.0658 1.5310 C 0 0 3.4284 -0.1631 0.7409 C 0 0 2.5136 -1.0341 0.4395 N 0 0 3.1473 -2.0043 -0.3013 C 0 0 4.5524 -1.6417 -0.3996 C 0 0 4.7822 -0.4924 0.2542 C 0 0 2.5637 -3.0878 -0.8431 C 0 0 1.1806 -3.4214 -0.7333 C 0 0 0.2893 -2.4962 -0.2402 N 0 0 -0.9949 -2.9676 -0.2669 C 0 0 -0.9479 -4.2577 -0.7747 C 0 0 0.4315 -4.5459 -1.0552 C 0 0 -2.0495 -2.1739 0.2498 C 0 0 -2.1424 -0.8344 0.1777 C 0 0 -1.3366 0.1066 -0.4226 N 0 0 -1.9183 1.4351 -0.5558 C 0 0 3 0 0 0 -3.4178 1.1457 -0.1832 C 0 0 2 0 0 0 -3.3667 -0.1178 0.7129 C 0 0 2 0 0 0 -1.2625 2.5240 0.3084 C 0 0 6.0230 0.3112 0.4107 C 0 0 6.7677 -0.0353 1.6911 C 0 0 5.5516 -2.4733 -1.1311 C 0 0 0.9132 -5.7835 -1.5898 C 0 0 2.0563 -6.4019 -1.2675 C 0 0 -2.1012 -5.1810 -0.9708 C 0 0 2.7497 3.5787 3.1883 C 0 0 -0.0848 4.5371 2.5443 C 0 0 -1.0016 4.4717 3.3464 O 0 0 0.5035 5.6781 2.1204 O 0 0 -2.0315 3.8408 0.2378 C 0 0 -1.2448 4.9193 -0.4775 C 0 0 -1.7840 6.1379 -0.2142 O 0 0 -0.2903 4.7489 -1.2213 O 0 0 -4.2400 0.9252 -1.4762 C 0 0 -5.7446 0.8136 -1.2174 C 0 0 -6.5267 0.7235 -2.5050 C 0 0 -7.8584 0.6994 -2.2409 O 0 0 -6.0584 0.6727 -3.6323 O 0 0 -4.2669 -0.7287 0.5915 H 0 0 -3.2156 0.2244 2.1958 C 0 0 -3.8832 1.9700 0.3682 H 0 0 0.7600 0.6181 0.2674 H 0 0 4.0649 1.4588 2.0753 H 0 0 3.1804 -3.7755 -1.4143 H 0 0 0.5503 -1.5846 0.1074 H 0 0 -2.8712 -2.7158 0.7140 H 0 0 -0.5654 -0.1853 -1.0092 H 0 0 -1.8311 1.7556 -1.6015 H 0 0 5.7882 1.3816 0.3961 H 0 0 6.6903 0.1480 -0.4437 H 0 0 7.0706 -1.0878 1.6990 H 0 0 6.1515 0.1475 2.5772 H 0 0 7.6723 0.5753 1.7774 H 0 0 5.5886 -3.4859 -0.7152 H 0 0 6.5627 -2.0614 -1.0643 H 0 0 5.2938 -2.5413 -2.1932 H 0 0 0.2619 -6.2980 -2.2935 H 0 0 2.3067 -7.3544 -1.7239 H 0 0 2.7535 -6.0010 -0.5405 H 0 0 -3.0551 -4.7034 -0.7269 H 0 0 -1.9933 -6.0629 -0.3313 H 0 0 -2.1540 -5.5110 -2.0131 H 0 0 3.0316 2.8613 3.9662 H 0 0 2.3405 4.4568 3.6960 H 0 0 3.6555 3.8961 2.6616 H 0 0 0.1031 6.4710 2.5366 H 0 0 -2.3352 4.1662 1.2351 H 0 0 -2.9500 3.7373 -0.3499 H 0 0 -1.3044 6.8559 -0.6797 H 0 0 -3.8892 0.0336 -2.0111 H 0 0 -4.0687 1.7756 -2.1499 H 0 0 -6.0893 1.6990 -0.6717 H 0 0 -5.9708 -0.0796 -0.6279 H 0 0 -8.3906 0.6377 -3.0626 H 0 0 -4.0690 0.8189 2.5396 H 0 0 -2.3040 0.7914 2.4066 H 0 0 -3.1818 -0.6888 2.8007 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 36 > 3.27522 > 126.86743 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2901 2.9340 2.5037 C 0 0 -0.8448 1.7808 1.7759 C 0 0 0.2638 1.2314 1.1548 N 0 0 1.4359 1.8926 1.4483 C 0 0 1.0407 3.0196 2.2991 C 0 0 2.7093 1.6360 1.1146 C 0 0 3.1534 0.4408 0.3656 C 0 0 2.4277 -0.5977 0.0746 N 0 0 3.2810 -1.4815 -0.5484 C 0 0 4.5946 -0.8657 -0.6254 C 0 0 4.5678 0.3499 -0.0606 C 0 0 2.9656 -2.7130 -0.9818 C 0 0 1.6672 -3.2860 -0.9028 C 0 0 0.5638 -2.4817 -1.0510 N 0 0 -0.5819 -3.2317 -1.0469 C 0 0 -0.2257 -4.5592 -0.8597 C 0 0 1.2076 -4.5913 -0.7863 C 0 0 -1.8125 -2.5919 -1.3149 C 0 0 -2.2632 -1.5064 -0.6672 C 0 0 -1.7343 -0.7917 0.3917 N 0 0 -2.6693 0.1889 0.9153 C 0 0 3 0 0 0 -3.4836 0.5314 -0.3679 C 0 0 2 0 0 0 -3.5921 -0.8594 -1.0576 C 0 0 2 0 0 0 -2.1343 1.3657 1.7230 C 0 0 5.6335 1.3788 0.0756 C 0 0 6.3442 1.2929 1.4184 C 0 0 5.7691 -1.5396 -1.2527 C 0 0 2.0820 -5.7138 -0.6231 C 0 0 1.8677 -6.9668 -1.0421 C 0 0 -1.1759 -5.7030 -0.7705 C 0 0 1.9979 4.0421 2.8158 C 0 0 -0.9826 3.9388 3.3085 C 0 0 -1.5205 4.9397 2.8662 O 0 0 -0.9028 3.6033 4.6165 O 0 0 -3.2468 1.9899 2.5639 C 0 0 -3.9397 3.1540 1.8906 C 0 0 -5.1089 3.4253 2.5280 O 0 0 -3.5271 3.8039 0.9432 O 0 0 -2.7703 1.5422 -1.3015 C 0 0 -3.6995 2.0670 -2.3942 C 0 0 -2.9938 3.0952 -3.2354 C 0 0 -2.2527 2.5065 -4.2058 O 0 0 -3.0569 4.3033 -3.0594 O 0 0 -3.6682 -0.7605 -2.1460 H 0 0 -4.7947 -1.6596 -0.5535 C 0 0 -4.4700 0.9262 -0.0957 H 0 0 0.2260 0.4139 0.5659 H 0 0 3.4946 2.3013 1.4572 H 0 0 3.7412 -3.3433 -1.4093 H 0 0 0.5956 -1.4814 -1.1976 H 0 0 -2.4317 -3.0344 -2.0916 H 0 0 -0.9770 -1.1819 0.9387 H 0 0 -3.3180 -0.3812 1.5954 H 0 0 5.2146 2.3818 -0.0620 H 0 0 6.3748 1.2648 -0.7237 H 0 0 6.8276 0.3185 1.5476 H 0 0 5.6516 1.4409 2.2530 H 0 0 7.1192 2.0635 1.4841 H 0 0 6.6770 -0.9321 -1.1952 H 0 0 5.5768 -1.7432 -2.3113 H 0 0 5.9851 -2.4874 -0.7482 H 0 0 3.0371 -5.5261 -0.1354 H 0 0 2.6189 -7.7314 -0.8707 H 0 0 0.9722 -7.2646 -1.5737 H 0 0 -0.8647 -6.4125 0.0025 H 0 0 -1.2330 -6.2259 -1.7302 H 0 0 -2.1847 -5.3658 -0.5101 H 0 0 2.7532 3.5745 3.4562 H 0 0 1.5028 4.8162 3.4098 H 0 0 2.5055 4.5472 1.9872 H 0 0 -1.3472 4.2627 5.1910 H 0 0 -2.8832 2.3095 3.5426 H 0 0 -4.0100 1.2321 2.7833 H 0 0 -5.5734 4.1896 2.1252 H 0 0 -1.8823 1.0896 -1.7612 H 0 0 -2.3965 2.3988 -0.7345 H 0 0 -4.5843 2.5431 -1.9558 H 0 0 -4.0672 1.2690 -3.0474 H 0 0 -1.7785 3.1671 -4.7542 H 0 0 -5.7256 -1.1223 -0.7637 H 0 0 -4.7500 -1.8477 0.5242 H 0 0 -4.8521 -2.6317 -1.0553 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 37 > 3.3361 > 126.92831 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2893 2.8595 2.4376 C 0 0 -0.8097 1.7477 1.6241 C 0 0 0.3358 1.1707 1.1021 N 0 0 1.4955 1.7798 1.5280 C 0 0 1.0580 2.8935 2.3756 C 0 0 2.7860 1.4887 1.3068 C 0 0 3.2592 0.3017 0.5633 C 0 0 2.5364 -0.7170 0.2036 N 0 0 3.4149 -1.6071 -0.3736 C 0 0 4.7415 -1.0157 -0.3493 C 0 0 4.6975 0.1908 0.2337 C 0 0 3.1054 -2.8258 -0.8460 C 0 0 1.7903 -3.3641 -0.8631 C 0 0 0.7297 -2.5332 -1.1288 N 0 0 -0.4354 -3.2486 -1.1983 C 0 0 -0.1387 -4.5796 -0.9450 C 0 0 1.2825 -4.6514 -0.7505 C 0 0 -1.6166 -2.5769 -1.5840 C 0 0 -2.0914 -1.4748 -0.9833 C 0 0 -1.6410 -0.7753 0.1207 N 0 0 -2.5911 0.2331 0.5568 C 0 0 3 0 0 0 -3.2710 0.6035 -0.7965 C 0 0 2 0 0 0 -3.3546 -0.7849 -1.4972 C 0 0 2 0 0 0 -2.1011 1.3835 1.4281 C 0 0 5.7684 1.1984 0.4590 C 0 0 6.3937 1.0710 1.8402 C 0 0 5.9435 -1.7013 -0.9075 C 0 0 2.1057 -5.7921 -0.4811 C 0 0 1.8822 -7.0543 -0.8667 C 0 0 -1.1297 -5.6909 -0.9022 C 0 0 1.9967 3.8465 3.0388 C 0 0 -1.0167 3.8516 3.2277 C 0 0 -1.3606 3.7017 4.3884 O 0 0 -1.2047 4.9704 2.4929 O 0 0 -3.2730 2.0380 2.1572 C 0 0 -3.7953 3.2847 1.4794 C 0 0 -5.0049 3.6200 2.0001 O 0 0 -3.2315 3.9411 0.6187 O 0 0 -2.4428 1.6010 -1.6509 C 0 0 -3.1744 2.0973 -2.8990 C 0 0 -4.3128 3.0221 -2.5597 C 0 0 -3.8769 4.2958 -2.4023 O 0 0 -5.4775 2.6762 -2.4246 O 0 0 -3.3208 -0.6886 -2.5873 H 0 0 -4.6261 -1.5453 -1.1148 C 0 0 -4.2666 1.0214 -0.6096 H 0 0 0.3277 0.3740 0.4843 H 0 0 3.5572 2.1146 1.7425 H 0 0 3.8935 -3.4701 -1.2268 H 0 0 0.8053 -1.5391 -1.2996 H 0 0 -2.1717 -3.0044 -2.4155 H 0 0 -0.9516 -1.1890 0.7360 H 0 0 -3.3188 -0.3209 1.1670 H 0 0 5.3737 2.2111 0.3199 H 0 0 6.5552 1.0898 -0.2963 H 0 0 6.8542 0.0863 1.9758 H 0 0 5.6532 1.2109 2.6342 H 0 0 7.1741 1.8276 1.9711 H 0 0 6.8557 -1.1113 -0.7787 H 0 0 5.8197 -1.8846 -1.9799 H 0 0 6.1085 -2.6607 -0.4057 H 0 0 3.0282 -5.6136 0.0692 H 0 0 2.5935 -7.8331 -0.6104 H 0 0 1.0191 -7.3473 -1.4516 H 0 0 -0.9105 -6.3807 -0.0813 H 0 0 -1.1196 -6.2464 -1.8451 H 0 0 -2.1458 -5.3149 -0.7437 H 0 0 2.6708 3.3142 3.7181 H 0 0 1.4749 4.6044 3.6308 H 0 0 2.5981 4.3758 2.2923 H 0 0 -1.6767 5.6659 2.9986 H 0 0 -3.0185 2.2693 3.1933 H 0 0 -4.1087 1.3298 2.2254 H 0 0 -5.3626 4.4368 1.5914 H 0 0 -1.5031 1.1320 -1.9687 H 0 0 -2.1566 2.4689 -1.0517 H 0 0 -3.5676 1.2777 -3.5080 H 0 0 -2.4762 2.6402 -3.5479 H 0 0 -4.6086 4.9056 -2.1683 H 0 0 -5.5138 -0.9784 -1.4148 H 0 0 -4.6937 -1.7330 -0.0384 H 0 0 -4.6653 -2.5158 -1.6214 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 38 > 3.34168000000001 > 126.93389 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5409 3.6285 1.6408 C 0 0 -0.1840 2.5455 0.9550 C 0 0 0.7801 1.5665 0.8007 N 0 0 2.0360 1.9727 1.1976 C 0 0 1.8411 3.2992 1.7910 C 0 0 3.2330 1.3791 1.0703 C 0 0 3.4187 0.0747 0.3990 C 0 0 2.4832 -0.7913 0.1509 N 0 0 3.1040 -1.8503 -0.4704 C 0 0 4.5194 -1.5354 -0.5801 C 0 0 4.7716 -0.3370 -0.0314 C 0 0 2.5053 -2.9752 -0.8998 C 0 0 1.1158 -3.2723 -0.7716 C 0 0 0.2990 -2.4584 -0.0245 N 0 0 -0.9908 -2.9129 -0.0292 C 0 0 -1.0236 -4.0828 -0.7730 C 0 0 0.3176 -4.3125 -1.2350 C 0 0 -1.9684 -2.2133 0.7169 C 0 0 -2.1485 -0.8820 0.6779 C 0 0 -1.5219 0.0903 -0.0688 N 0 0 -2.2125 1.3690 -0.1330 C 0 0 3 0 0 0 -3.5663 1.0322 0.5838 C 0 0 2 0 0 0 -3.2834 -0.2287 1.4365 C 0 0 2 0 0 0 -1.4640 2.5503 0.5016 C 0 0 6.0363 0.4383 0.0735 C 0 0 6.7139 0.2462 1.4221 C 0 0 5.5054 -2.4581 -1.2148 C 0 0 0.8147 -5.3848 -2.0440 C 0 0 0.3834 -6.6521 -2.0406 C 0 0 -2.2378 -4.9045 -1.0380 C 0 0 2.9288 4.0666 2.4652 C 0 0 0.0022 4.8510 2.2368 C 0 0 0.2013 5.9792 1.8183 O 0 0 -0.7041 4.5393 3.3472 O 0 0 -2.3054 3.8253 0.4663 C 0 0 -1.7567 4.8319 -0.5229 C 0 0 -2.3377 6.0430 -0.3206 O 0 0 -0.9427 4.6125 -1.4074 O 0 0 -4.7280 0.8379 -0.4211 C 0 0 -4.5763 -0.2925 -1.4364 C 0 0 -5.7593 -0.3210 -2.3667 C 0 0 -5.5973 0.5532 -3.3899 O 0 0 -6.7500 -1.0209 -2.2140 O 0 0 -4.1695 -0.8731 1.4836 H 0 0 -2.8583 0.1237 2.8632 C 0 0 -3.8847 1.8427 1.2509 H 0 0 0.6190 0.7045 0.3040 H 0 0 4.1275 1.8722 1.4342 H 0 0 3.1120 -3.7339 -1.3876 H 0 0 0.6076 -1.6320 0.4691 H 0 0 -2.6509 -2.8158 1.3119 H 0 0 -0.8408 -0.1729 -0.7704 H 0 0 -2.3845 1.6259 -1.1856 H 0 0 5.8443 1.5032 -0.0988 H 0 0 6.7330 0.1386 -0.7177 H 0 0 6.9756 -0.8049 1.5862 H 0 0 6.0707 0.5683 2.2473 H 0 0 7.6369 0.8332 1.4663 H 0 0 6.5280 -2.0729 -1.1629 H 0 0 5.2648 -2.6106 -2.2722 H 0 0 5.5036 -3.4313 -0.7123 H 0 0 1.6475 -5.1593 -2.7075 H 0 0 0.8488 -7.3858 -2.6909 H 0 0 -0.4134 -6.9984 -1.3934 H 0 0 -2.2702 -5.7634 -0.3606 H 0 0 -2.2493 -5.2669 -2.0706 H 0 0 -3.1543 -4.3239 -0.8907 H 0 0 3.3697 3.4779 3.2767 H 0 0 2.5705 5.0025 2.9039 H 0 0 3.7181 4.3231 1.7510 H 0 0 -1.0658 5.3379 3.7873 H 0 0 -2.3959 4.2632 1.4623 H 0 0 -3.3263 3.6212 0.1256 H 0 0 -2.0151 6.7125 -0.9607 H 0 0 -4.8785 1.7841 -0.9578 H 0 0 -5.6526 0.6744 0.1489 H 0 0 -4.5273 -1.2694 -0.9444 H 0 0 -3.6661 -0.1930 -2.0368 H 0 0 -6.3687 0.5531 -3.9959 H 0 0 -3.6600 0.6618 3.3800 H 0 0 -1.9620 0.7520 2.8877 H 0 0 -2.6422 -0.7835 3.4383 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 39 > 3.37113000000001 > 126.96334 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2201 3.1448 1.8996 C 0 0 -0.7592 1.9645 1.2041 C 0 0 0.3777 1.2840 0.8028 N 0 0 1.5473 1.9010 1.1902 C 0 0 1.1283 3.1271 1.8766 C 0 0 2.8319 1.5405 1.0524 C 0 0 3.2820 0.2580 0.4704 C 0 0 2.5253 -0.7585 0.1817 N 0 0 3.3829 -1.7471 -0.2464 C 0 0 4.7372 -1.2225 -0.2056 C 0 0 4.7275 0.0460 0.2296 C 0 0 3.0321 -2.9935 -0.6032 C 0 0 1.6924 -3.4665 -0.6402 C 0 0 0.6902 -2.6151 -1.0370 N 0 0 -0.5057 -3.2779 -1.1000 C 0 0 -0.2910 -4.5917 -0.7100 C 0 0 1.1132 -4.7116 -0.4343 C 0 0 -1.6329 -2.5921 -1.6037 C 0 0 -2.0905 -1.4268 -1.1204 C 0 0 -1.6660 -0.6524 -0.0590 N 0 0 -2.5877 0.4279 0.2480 C 0 0 3 0 0 0 -3.2202 0.6924 -1.1567 C 0 0 2 0 0 0 -3.3103 -0.7519 -1.7380 C 0 0 2 0 0 0 -2.0594 1.6333 1.0075 C 0 0 5.8436 1.0024 0.4619 C 0 0 5.9449 2.0445 -0.6423 C 0 0 5.9245 -2.0268 -0.6192 C 0 0 1.8619 -5.8583 -0.0148 C 0 0 1.5882 -7.1408 -0.2830 C 0 0 -1.3397 -5.6456 -0.6170 C 0 0 2.0814 4.1272 2.4424 C 0 0 -0.9341 4.2497 2.5353 C 0 0 -1.2538 5.2854 1.9756 O 0 0 -1.1495 3.9612 3.8381 O 0 0 -3.2241 2.4529 1.5556 C 0 0 -3.5254 2.0797 2.9898 C 0 0 -4.4805 2.9056 3.4906 O 0 0 -3.0165 1.1702 3.6278 O 0 0 -2.3684 1.5845 -2.1017 C 0 0 -2.5774 3.0914 -1.9497 C 0 0 -3.9890 3.5212 -2.2498 C 0 0 -4.2849 3.3602 -3.5625 O 0 0 -4.7713 3.9673 -1.4227 O 0 0 -3.2431 -0.7437 -2.8323 H 0 0 -4.6138 -1.4481 -1.3372 C 0 0 -4.2240 1.1201 -1.0585 H 0 0 0.3576 0.4180 0.2871 H 0 0 3.6117 2.1900 1.4345 H 0 0 3.8030 -3.7134 -0.8657 H 0 0 0.8252 -1.6462 -1.2944 H 0 0 -2.1687 -3.0697 -2.4207 H 0 0 -1.0164 -1.0330 0.6179 H 0 0 -3.3587 -0.0227 0.8903 H 0 0 6.7985 0.4694 0.5266 H 0 0 5.7256 1.4963 1.4326 H 0 0 5.0354 2.6497 -0.7122 H 0 0 6.1151 1.5724 -1.6159 H 0 0 6.7830 2.7209 -0.4453 H 0 0 6.0507 -2.8933 0.0384 H 0 0 6.8529 -1.4501 -0.5836 H 0 0 5.8094 -2.3835 -1.6484 H 0 0 2.7682 -5.6706 0.5589 H 0 0 2.2455 -7.9229 0.0836 H 0 0 0.7366 -7.4501 -0.8761 H 0 0 -1.2009 -6.2589 0.2788 H 0 0 -1.3085 -6.2926 -1.4991 H 0 0 -2.3419 -5.2088 -0.5554 H 0 0 2.7087 3.6688 3.2142 H 0 0 1.5703 4.9777 2.9034 H 0 0 2.7300 4.5277 1.6562 H 0 0 -1.6175 4.6880 4.3018 H 0 0 -4.1347 2.2666 0.9745 H 0 0 -3.0416 3.5247 1.4747 H 0 0 -4.7022 2.6837 4.4200 H 0 0 -2.6084 1.3278 -3.1416 H 0 0 -1.3017 1.3630 -1.9755 H 0 0 -1.9133 3.6297 -2.6371 H 0 0 -2.3150 3.4452 -0.9512 H 0 0 -5.2024 3.6406 -3.7670 H 0 0 -5.4767 -0.8917 -1.7185 H 0 0 -4.7230 -1.5361 -0.2512 H 0 0 -4.6600 -2.4590 -1.7566 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 40 > 3.39688000000001 > 126.98909 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5784 3.6341 1.5215 C 0 0 -0.0482 2.5719 0.7159 C 0 0 0.8534 1.5276 0.8103 N 0 0 2.0082 1.8638 1.4816 C 0 0 1.7775 3.2209 1.9853 C 0 0 3.1556 1.1876 1.6483 C 0 0 3.3927 -0.1484 1.0608 C 0 0 2.4739 -0.9684 0.6486 N 0 0 3.1387 -2.0872 0.2027 C 0 0 4.5640 -1.8618 0.3861 C 0 0 4.7764 -0.6517 0.9267 C 0 0 2.5681 -3.1938 -0.3056 C 0 0 1.1654 -3.4027 -0.4630 C 0 0 0.2690 -2.4940 0.0440 N 0 0 -1.0202 -2.8705 -0.2131 C 0 0 -0.9784 -4.0862 -0.8795 C 0 0 0.4110 -4.4239 -1.0300 C 0 0 -2.0786 -2.0618 0.2658 C 0 0 -2.1354 -0.7255 0.1332 C 0 0 -1.2876 0.1539 -0.5032 N 0 0 -1.8492 1.4701 -0.7711 C 0 0 3 0 0 0 -3.3601 1.2366 -0.3984 C 0 0 2 0 0 0 -3.3408 0.0580 0.6052 C 0 0 2 0 0 0 -1.1909 2.6328 -0.0157 C 0 0 6.0354 0.0331 1.3248 C 0 0 6.4655 1.0812 0.3091 C 0 0 5.5941 -2.8701 0.0001 C 0 0 0.9903 -5.5759 -1.6537 C 0 0 0.4810 -6.8140 -1.6725 C 0 0 -2.1646 -4.8541 -1.3522 C 0 0 2.7287 3.9322 2.8888 C 0 0 -0.0018 4.9081 1.9474 C 0 0 -0.9250 5.0210 2.7369 O 0 0 0.6396 5.9326 1.3412 O 0 0 -1.9192 3.9493 -0.2759 C 0 0 -1.0965 4.8831 -1.1389 C 0 0 -1.6125 6.1386 -1.0853 O 0 0 -0.1318 4.5780 -1.8241 O 0 0 -4.1620 0.9357 -1.6925 C 0 0 -5.6673 0.7589 -1.4712 C 0 0 -6.0902 -0.6801 -1.2955 C 0 0 -7.3176 -0.7398 -0.7184 O 0 0 -5.4566 -1.6659 -1.6412 O 0 0 -4.2561 -0.5359 0.5503 H 0 0 -3.1721 0.5243 2.0526 C 0 0 -3.8163 2.1136 0.0745 H 0 0 0.7469 0.6584 0.3113 H 0 0 3.9764 1.6332 2.1988 H 0 0 3.2099 -4.0100 -0.6270 H 0 0 0.5242 -1.6550 0.5466 H 0 0 -2.9180 -2.5785 0.7254 H 0 0 -0.4979 -0.1970 -1.0310 H 0 0 -1.7435 1.6820 -1.8426 H 0 0 6.8464 -0.6940 1.4413 H 0 0 5.9197 0.4954 2.3112 H 0 0 5.7116 1.8664 0.1936 H 0 0 6.6398 0.6303 -0.6739 H 0 0 7.3976 1.5570 0.6309 H 0 0 6.6132 -2.5082 0.1625 H 0 0 5.5094 -3.1208 -1.0627 H 0 0 5.4736 -3.7875 0.5858 H 0 0 1.9571 -5.4438 -2.1358 H 0 0 1.0209 -7.6154 -2.1669 H 0 0 -0.4557 -7.0707 -1.1919 H 0 0 -2.4007 -5.6589 -0.6490 H 0 0 -1.9835 -5.2892 -2.3401 H 0 0 -3.0480 -4.2130 -1.4404 H 0 0 2.9323 3.3334 3.7830 H 0 0 2.3404 4.8961 3.2305 H 0 0 3.6758 4.1245 2.3741 H 0 0 0.2706 6.8019 1.6060 H 0 0 -2.2065 4.4280 0.6625 H 0 0 -2.8455 3.7909 -0.8390 H 0 0 -1.1083 6.7631 -1.6493 H 0 0 -3.7355 0.0753 -2.2216 H 0 0 -4.0337 1.7988 -2.3596 H 0 0 -6.2028 1.1287 -2.3537 H 0 0 -5.9947 1.3447 -0.6052 H 0 0 -7.6234 -1.6650 -0.6060 H 0 0 -4.0046 1.1732 2.3445 H 0 0 -2.2417 1.0772 2.2129 H 0 0 -3.1647 -0.3338 2.7341 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 41 > 3.51846 > 127.11067 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7048 3.4344 1.4095 C 0 0 0.0320 2.4242 0.5793 C 0 0 1.0612 1.5767 0.2134 N 0 0 2.2829 1.9458 0.7233 C 0 0 2.0312 3.1815 1.4683 C 0 0 3.4704 1.3306 0.6304 C 0 0 3.5851 -0.0185 0.0378 C 0 0 2.6567 -0.9296 0.0687 N 0 0 3.2221 -2.0512 -0.4911 C 0 0 4.5783 -1.7181 -0.8948 C 0 0 4.8603 -0.4478 -0.5665 C 0 0 2.6291 -3.2527 -0.5878 C 0 0 1.3079 -3.5010 -0.1271 C 0 0 0.3005 -2.6749 -0.5691 N 0 0 -0.9216 -3.1086 -0.1168 C 0 0 -0.7041 -4.2440 0.6485 C 0 0 0.7134 -4.4843 0.6492 C 0 0 -2.0950 -2.4571 -0.5729 C 0 0 -2.2611 -1.1236 -0.6207 C 0 0 -1.4318 -0.1230 -0.1867 N 0 0 -1.7099 1.1889 -0.7391 C 0 0 3 0 0 0 -3.2157 1.0472 -1.1404 C 0 0 2 0 0 0 -3.4680 -0.4862 -1.2891 C 0 0 2 0 0 0 -1.2730 2.3108 0.2179 C 0 0 6.0777 0.3758 -0.7860 C 0 0 7.0310 0.3141 0.3982 C 0 0 5.4848 -2.6965 -1.5623 C 0 0 1.3602 -5.5777 1.3114 C 0 0 2.6319 -5.6365 1.7265 C 0 0 -1.7471 -5.0674 1.3230 C 0 0 3.0975 3.9307 2.1933 C 0 0 0.1204 4.5564 2.1403 C 0 0 0.1863 5.7242 1.7939 O 0 0 -0.4680 4.1041 3.2701 O 0 0 -2.3382 3.2959 0.6502 C 0 0 -3.0745 2.7927 1.8714 C 0 0 -4.0636 3.6619 2.2048 O 0 0 -2.8397 1.7665 2.4919 O 0 0 -3.5085 1.8348 -2.4385 C 0 0 -4.9641 1.8078 -2.9055 C 0 0 -5.9067 2.5143 -1.9633 C 0 0 -7.1799 2.0900 -2.1664 O 0 0 -5.6015 3.3737 -1.1504 O 0 0 -3.4772 -0.7691 -2.3492 H 0 0 -4.7860 -0.9043 -0.6311 C 0 0 -3.8606 1.4187 -0.3378 H 0 0 0.9388 0.7713 -0.3812 H 0 0 4.3665 1.7578 1.0662 H 0 0 3.1772 -4.1026 -0.9848 H 0 0 0.4370 -1.8863 -1.1875 H 0 0 -2.8869 -3.1017 -0.9462 H 0 0 -0.5618 -0.3474 0.2779 H 0 0 -1.1190 1.2977 -1.6599 H 0 0 5.8001 1.4173 -0.9840 H 0 0 6.6051 0.0369 -1.6850 H 0 0 7.3737 -0.7108 0.5776 H 0 0 6.5584 0.6790 1.3158 H 0 0 7.9124 0.9338 0.2043 H 0 0 6.4712 -2.2714 -1.7697 H 0 0 5.0607 -3.0253 -2.5166 H 0 0 5.6391 -3.5756 -0.9279 H 0 0 0.7437 -6.4477 1.5301 H 0 0 2.9953 -6.5257 2.2322 H 0 0 3.3329 -4.8203 1.6000 H 0 0 -2.7224 -4.5706 1.3188 H 0 0 -1.4761 -5.2523 2.3675 H 0 0 -1.8551 -6.0315 0.8157 H 0 0 3.5756 3.2934 2.9445 H 0 0 2.7086 4.8107 2.7142 H 0 0 3.8640 4.2791 1.4931 H 0 0 -0.8613 4.8331 3.7956 H 0 0 -3.0546 3.4754 -0.1534 H 0 0 -1.9262 4.2802 0.8727 H 0 0 -4.5594 3.3615 2.9961 H 0 0 -2.8880 1.4291 -3.2483 H 0 0 -3.1941 2.8777 -2.3127 H 0 0 -5.2950 0.7748 -3.0493 H 0 0 -5.0386 2.3159 -3.8740 H 0 0 -7.8144 2.5463 -1.5737 H 0 0 -5.6336 -0.3561 -1.0508 H 0 0 -4.7701 -0.7184 0.4490 H 0 0 -4.9828 -1.9709 -0.7826 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 42 > 3.54476000000001 > 127.13697 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7051 3.5461 1.3709 C 0 0 0.0626 2.5236 0.5316 C 0 0 1.0943 1.6484 0.2488 N 0 0 2.2911 2.0095 0.8196 C 0 0 2.0189 3.2653 1.5226 C 0 0 3.4712 1.3732 0.8035 C 0 0 3.5912 0.0141 0.2351 C 0 0 2.6545 -0.8886 0.2623 N 0 0 3.2240 -2.0262 -0.2594 C 0 0 4.5941 -1.7142 -0.6322 C 0 0 4.8743 -0.4347 -0.3383 C 0 0 2.6193 -3.2229 -0.3432 C 0 0 1.2813 -3.4367 0.0846 C 0 0 0.3001 -2.6227 -0.4318 N 0 0 -0.9411 -3.0130 0.0075 C 0 0 -0.7642 -4.1124 0.8337 C 0 0 0.6493 -4.3716 0.8901 C 0 0 -2.0881 -2.3647 -0.5159 C 0 0 -2.2273 -1.0319 -0.6321 C 0 0 -1.3958 -0.0262 -0.2146 N 0 0 -1.6314 1.2664 -0.8296 C 0 0 3 0 0 0 -3.1208 1.1280 -1.2894 C 0 0 2 0 0 0 -3.3962 -0.4063 -1.3745 C 0 0 2 0 0 0 -1.2224 2.4195 0.1030 C 0 0 6.1180 0.3635 -0.4972 C 0 0 6.0452 1.3036 -1.6910 C 0 0 5.5046 -2.7169 -1.2570 C 0 0 1.2619 -5.4364 1.6274 C 0 0 2.5190 -5.4850 2.0862 C 0 0 -1.8384 -4.8858 1.5177 C 0 0 3.0519 4.0026 2.3060 C 0 0 0.0875 4.6859 2.0459 C 0 0 -0.5871 4.6124 3.0594 O 0 0 0.3763 5.8242 1.3755 O 0 0 -2.2877 3.4416 0.4385 C 0 0 -3.0772 3.0165 1.6554 C 0 0 -4.0733 3.9082 1.8943 O 0 0 -2.8744 2.0295 2.3465 O 0 0 -3.3408 1.8553 -2.6363 C 0 0 -4.7731 1.8260 -3.1698 C 0 0 -5.7463 2.5926 -2.3091 C 0 0 -7.0153 2.1743 -2.5477 O 0 0 -5.4649 3.4894 -1.5287 O 0 0 -3.3722 -0.7402 -2.4196 H 0 0 -4.7454 -0.7684 -0.7473 C 0 0 -3.7941 1.5499 -0.5361 H 0 0 0.9910 0.8300 -0.3313 H 0 0 4.3506 1.7919 1.2794 H 0 0 3.1663 -4.0904 -0.7014 H 0 0 0.4671 -1.8684 -1.0846 H 0 0 -2.8780 -3.0128 -0.8870 H 0 0 -0.5481 -0.2438 0.2925 H 0 0 -0.9991 1.3332 -1.7267 H 0 0 6.9829 -0.2973 -0.6220 H 0 0 6.3187 0.9371 0.4142 H 0 0 5.2320 2.0287 -1.5841 H 0 0 5.8869 0.7488 -2.6220 H 0 0 6.9816 1.8624 -1.7870 H 0 0 5.6894 -3.5498 -0.5708 H 0 0 6.4750 -2.2881 -1.5228 H 0 0 5.0660 -3.1138 -2.1787 H 0 0 0.6290 -6.2884 1.8695 H 0 0 2.8576 -6.3497 2.6481 H 0 0 3.2321 -4.6826 1.9409 H 0 0 -2.8070 -4.3809 1.4513 H 0 0 -1.6052 -5.0134 2.5796 H 0 0 -1.9403 -5.8760 1.0628 H 0 0 3.4708 3.3643 3.0912 H 0 0 2.6474 4.8938 2.7948 H 0 0 3.8666 4.3303 1.6519 H 0 0 -0.0247 6.6117 1.8010 H 0 0 -2.9703 3.5873 -0.4007 H 0 0 -1.8676 4.4311 0.6211 H 0 0 -4.6020 3.6591 2.6821 H 0 0 -2.6901 1.4023 -3.3957 H 0 0 -3.0157 2.8985 -2.5455 H 0 0 -5.1151 0.7922 -3.2777 H 0 0 -4.7934 2.2861 -4.1646 H 0 0 -7.6688 2.6683 -2.0084 H 0 0 -5.5660 -0.2297 -1.2287 H 0 0 -4.7679 -0.5256 0.3216 H 0 0 -4.9553 -1.8383 -0.8498 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 43 > 3.54855000000001 > 127.14076 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6694 3.2187 2.0342 C 0 0 -0.0318 2.2466 1.1861 C 0 0 0.9946 1.5240 0.6079 N 0 0 2.2369 1.8737 1.0774 C 0 0 2.0045 3.0189 1.9616 C 0 0 3.4266 1.3023 0.8431 C 0 0 3.5258 0.0335 0.0891 C 0 0 2.6303 -0.9118 0.0903 N 0 0 3.1811 -1.9418 -0.6359 C 0 0 4.4903 -1.5126 -1.1039 C 0 0 4.7540 -0.2701 -0.6707 C 0 0 2.6296 -3.1532 -0.8195 C 0 0 1.3623 -3.5307 -0.2971 C 0 0 0.2817 -2.7085 -0.5030 N 0 0 -0.8633 -3.2745 0.0051 C 0 0 -0.5164 -4.4971 0.5651 C 0 0 0.8942 -4.6656 0.3495 C 0 0 -2.1099 -2.6304 -0.2094 C 0 0 -2.3213 -1.3098 -0.0743 C 0 0 -1.4696 -0.3331 0.3614 N 0 0 -1.8121 1.0128 -0.0478 C 0 0 3 0 0 0 -3.3195 0.8803 -0.4366 C 0 0 2 0 0 0 -3.6152 -0.6524 -0.5129 C 0 0 2 0 0 0 -1.3597 2.0263 1.0112 C 0 0 5.9430 0.6048 -0.8489 C 0 0 5.6989 1.7015 -1.8749 C 0 0 5.3639 -2.3776 -1.9491 C 0 0 1.7458 -5.7599 0.7079 C 0 0 1.3961 -7.0464 0.8261 C 0 0 -1.4583 -5.4332 1.2405 C 0 0 3.1048 3.7813 2.6176 C 0 0 0.1049 4.3371 2.7913 C 0 0 0.0414 4.3680 4.0109 O 0 0 -0.2970 5.3389 1.9745 O 0 0 -2.4283 2.7027 1.8395 C 0 0 -3.0527 3.8740 1.1106 C 0 0 -4.1806 4.3026 1.7358 O 0 0 -2.6062 4.4091 0.1053 O 0 0 -3.6064 1.5940 -1.7728 C 0 0 -5.0933 1.6410 -2.1108 C 0 0 -5.3132 2.4074 -3.3864 C 0 0 -5.6112 3.7049 -3.1332 O 0 0 -5.2075 1.9358 -4.5095 O 0 0 -3.8400 -0.9534 -1.5437 H 0 0 -4.7907 -1.0316 0.3893 C 0 0 -3.9722 1.3283 0.3169 H 0 0 0.8472 0.7466 -0.0177 H 0 0 4.3408 1.7016 1.2672 H 0 0 3.1844 -3.9256 -1.3455 H 0 0 0.3175 -1.8271 -0.9979 H 0 0 -2.9281 -3.2613 -0.5487 H 0 0 -0.5443 -0.5744 0.6924 H 0 0 -1.2506 1.2304 -0.9679 H 0 0 6.8097 0.0144 -1.1660 H 0 0 6.2302 1.0518 0.1092 H 0 0 6.5976 2.3161 -1.9896 H 0 0 4.8789 2.3611 -1.5735 H 0 0 5.4530 1.2780 -2.8546 H 0 0 5.6569 -3.2803 -1.4029 H 0 0 6.2810 -1.8680 -2.2580 H 0 0 4.8406 -2.6777 -2.8633 H 0 0 2.7977 -5.5307 0.8713 H 0 0 2.1426 -7.7885 1.0906 H 0 0 0.3883 -7.4015 0.6496 H 0 0 -1.7503 -6.2370 0.5576 H 0 0 -2.3689 -4.9196 1.5659 H 0 0 -1.0019 -5.8732 2.1326 H 0 0 2.7331 4.6292 3.2005 H 0 0 3.7960 4.1811 1.8682 H 0 0 3.6667 3.1354 3.3004 H 0 0 -0.1737 5.1820 1.0135 H 0 0 -3.1978 1.9736 2.1132 H 0 0 -2.0394 3.0669 2.7926 H 0 0 -4.4247 3.8005 2.5425 H 0 0 -3.2199 2.6190 -1.7301 H 0 0 -3.0608 1.1004 -2.5876 H 0 0 -5.5119 0.6386 -2.2501 H 0 0 -5.6676 2.1100 -1.3034 H 0 0 -5.7410 4.2166 -3.9600 H 0 0 -5.6956 -0.4913 0.0927 H 0 0 -5.0097 -2.1027 0.3252 H 0 0 -4.5847 -0.7947 1.4393 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 44 > 3.74248 > 127.33469 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6551 3.4775 1.7806 C 0 0 -0.0726 2.4350 1.0317 C 0 0 0.8994 1.4786 0.8023 N 0 0 2.1573 1.8685 1.2051 C 0 0 1.9645 3.1586 1.8733 C 0 0 3.3487 1.2701 1.0513 C 0 0 3.5027 -0.0432 0.3906 C 0 0 2.5550 -0.9144 0.2178 N 0 0 3.1485 -2.0065 -0.3692 C 0 0 4.5590 -1.7008 -0.5549 C 0 0 4.8325 -0.4712 -0.0909 C 0 0 2.5355 -3.1597 -0.6898 C 0 0 1.1536 -3.4505 -0.4827 C 0 0 0.3641 -2.5760 0.2297 N 0 0 -0.9210 -3.0351 0.3390 C 0 0 -0.9694 -4.2783 -0.2711 C 0 0 0.3346 -4.5213 -0.8211 C 0 0 -1.8814 -2.2658 1.0409 C 0 0 -2.0469 -0.9389 0.9004 C 0 0 -1.3993 -0.0318 0.0898 N 0 0 -2.0801 1.2485 -0.0798 C 0 0 3 0 0 0 -3.4952 0.8942 0.5028 C 0 0 2 0 0 0 -3.2103 -0.2177 1.5517 C 0 0 2 0 0 0 -1.3615 2.4398 0.5979 C 0 0 6.1089 0.2896 -0.0280 C 0 0 6.1926 1.3601 -1.1061 C 0 0 5.5131 -2.6593 -1.1857 C 0 0 0.7013 -5.6936 -1.5564 C 0 0 1.5071 -5.7461 -2.6244 C 0 0 -2.1549 -5.1758 -0.3678 C 0 0 3.0620 3.8731 2.5899 C 0 0 0.1095 4.6085 2.5362 C 0 0 0.4153 5.7775 2.3677 O 0 0 -0.7569 4.1555 3.4717 O 0 0 -2.2164 3.7047 0.6453 C 0 0 -2.6935 4.1395 -0.7219 C 0 0 -1.6781 4.1976 -1.6186 O 0 0 -3.8445 4.4638 -0.9796 O 0 0 -4.4482 0.3428 -0.5926 C 0 0 -4.9502 1.4204 -1.5541 C 0 0 -5.9391 0.8663 -2.5548 C 0 0 -6.4211 1.8425 -3.3678 O 0 0 -6.2757 -0.3059 -2.6468 O 0 0 -4.0817 -0.8745 1.6628 H 0 0 -2.8457 0.3322 2.9297 C 0 0 -4.0001 1.7387 0.9784 H 0 0 0.7386 0.6439 0.2615 H 0 0 4.2521 1.7413 1.4217 H 0 0 3.1305 -3.9517 -1.1354 H 0 0 0.6889 -1.7054 0.6272 H 0 0 -2.5829 -2.8134 1.6662 H 0 0 -0.7257 -0.3578 -0.5922 H 0 0 -2.1399 1.4642 -1.1513 H 0 0 6.9640 -0.3862 -0.1394 H 0 0 6.2292 0.7462 0.9605 H 0 0 5.3942 2.1018 -1.0023 H 0 0 7.1499 1.8870 -1.0392 H 0 0 6.1200 0.9195 -2.1063 H 0 0 5.5969 -3.5711 -0.5851 H 0 0 5.1762 -2.9332 -2.1912 H 0 0 6.5182 -2.2407 -1.2883 H 0 0 0.2396 -6.6288 -1.2455 H 0 0 1.6951 -6.6943 -3.1175 H 0 0 1.9775 -4.8647 -3.0450 H 0 0 -3.0722 -4.6757 -0.0421 H 0 0 -2.0104 -6.0611 0.2597 H 0 0 -2.3077 -5.5033 -1.4014 H 0 0 2.7130 4.7689 3.1107 H 0 0 3.8380 4.1880 1.8843 H 0 0 3.5189 3.2226 3.3433 H 0 0 -1.1335 4.8866 4.0063 H 0 0 -1.6954 4.5815 1.0246 H 0 0 -3.0784 3.5633 1.3029 H 0 0 -1.9844 4.5081 -2.4971 H 0 0 -5.3194 -0.1150 -0.1052 H 0 0 -3.9626 -0.4586 -1.1639 H 0 0 -4.1167 1.8502 -2.1169 H 0 0 -5.4524 2.2098 -0.9846 H 0 0 -6.0685 2.7407 -3.1903 H 0 0 -3.6568 0.9555 3.3205 H 0 0 -1.9326 0.9336 2.9202 H 0 0 -2.6856 -0.4888 3.6375 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 45 > 3.78221000000001 > 127.37442 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5985 3.3153 1.9101 C 0 0 -0.0741 2.3081 1.0797 C 0 0 0.9730 1.5953 0.5263 N 0 0 2.2037 1.9873 0.9938 C 0 0 1.9390 3.1499 1.8458 C 0 0 3.4077 1.4358 0.7867 C 0 0 3.5391 0.1399 0.0861 C 0 0 2.6674 -0.8263 0.1305 N 0 0 3.2461 -1.8758 -0.5444 C 0 0 4.5454 -1.4381 -1.0296 C 0 0 4.7750 -0.1686 -0.6589 C 0 0 2.7186 -3.1052 -0.6719 C 0 0 1.4494 -3.4636 -0.1425 C 0 0 0.3571 -2.7037 -0.4805 N 0 0 -0.7888 -3.2329 0.0628 C 0 0 -0.4341 -4.3742 0.7687 C 0 0 0.9936 -4.5046 0.6530 C 0 0 -2.0328 -2.6374 -0.2694 C 0 0 -2.2760 -1.3177 -0.1850 C 0 0 -1.4709 -0.3212 0.2971 N 0 0 -1.8134 1.0125 -0.1486 C 0 0 3 0 0 0 -3.3090 0.8515 -0.5657 C 0 0 2 0 0 0 -3.5375 -0.6852 -0.7440 C 0 0 2 0 0 0 -1.3951 2.0533 0.8981 C 0 0 5.9393 0.7284 -0.8813 C 0 0 5.6593 1.7779 -1.9471 C 0 0 5.4423 -2.3220 -1.8301 C 0 0 1.8620 -5.5059 1.1951 C 0 0 1.6756 -6.2067 2.3203 C 0 0 -1.3820 -5.2836 1.4722 C 0 0 3.0166 3.9568 2.4884 C 0 0 0.0016 4.4300 2.6464 C 0 0 -0.0936 4.4651 3.8638 O 0 0 -0.3911 5.4233 1.8152 O 0 0 -2.4851 2.7123 1.7129 C 0 0 -3.1218 3.8724 0.9779 C 0 0 -4.3038 4.2322 1.5433 O 0 0 -2.6392 4.4584 0.0187 O 0 0 -3.6081 1.6403 -1.8553 C 0 0 -5.0863 1.6356 -2.2307 C 0 0 -5.3437 2.5567 -3.3923 C 0 0 -4.9304 2.0009 -4.5580 O 0 0 -5.8492 3.6661 -3.3042 O 0 0 -3.6211 -0.9384 -1.8083 H 0 0 -4.7976 -1.1490 -0.0115 C 0 0 -3.9824 1.2157 0.2148 H 0 0 0.8467 0.7953 -0.0754 H 0 0 4.3094 1.8685 1.2046 H 0 0 3.2856 -3.8948 -1.1573 H 0 0 0.3871 -1.8881 -1.0780 H 0 0 -2.8024 -3.2973 -0.6609 H 0 0 -0.5619 -0.5428 0.6831 H 0 0 -1.2359 1.2132 -1.0625 H 0 0 6.8180 0.1479 -1.1829 H 0 0 6.2206 1.2197 0.0567 H 0 0 6.5436 2.4054 -2.0968 H 0 0 4.8296 2.4319 -1.6619 H 0 0 5.4109 1.3112 -2.9067 H 0 0 5.7544 -3.1905 -1.2411 H 0 0 6.3489 -1.8067 -2.1601 H 0 0 4.9305 -2.6776 -2.7308 H 0 0 2.7891 -5.6989 0.6579 H 0 0 2.4182 -6.9326 2.6360 H 0 0 0.8122 -6.0744 2.9603 H 0 0 -2.4107 -5.1381 1.1274 H 0 0 -1.3611 -5.0944 2.5499 H 0 0 -1.1265 -6.3319 1.2901 H 0 0 2.6204 4.8058 3.0533 H 0 0 3.6981 4.3598 1.7319 H 0 0 3.5958 3.3420 3.1853 H 0 0 -0.2462 5.2615 0.8579 H 0 0 -3.2432 1.9695 1.9809 H 0 0 -2.1132 3.0851 2.6700 H 0 0 -4.5730 3.6984 2.3212 H 0 0 -3.2767 2.6772 -1.7353 H 0 0 -3.0177 1.2342 -2.6873 H 0 0 -5.4409 0.6340 -2.4958 H 0 0 -5.7000 1.9783 -1.3893 H 0 0 -5.0845 2.5967 -5.3214 H 0 0 -5.6806 -0.6143 -0.3745 H 0 0 -4.9737 -2.2186 -0.1670 H 0 0 -4.7202 -0.9765 1.0679 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 46 > 3.79439000000001 > 127.3866 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4375 3.4222 2.0275 C 0 0 -0.9830 2.1789 1.4551 C 0 0 0.1394 1.5343 0.9683 N 0 0 1.3106 2.2114 1.2243 C 0 0 0.9033 3.4540 1.8860 C 0 0 2.5902 1.8870 0.9914 C 0 0 3.0298 0.5996 0.4111 C 0 0 2.2637 -0.3743 0.0160 N 0 0 3.1179 -1.3636 -0.4144 C 0 0 4.4831 -0.8864 -0.2533 C 0 0 4.4822 0.3473 0.2703 C 0 0 2.7742 -2.5721 -0.8864 C 0 0 1.4518 -3.0722 -1.0447 C 0 0 0.3697 -2.2229 -1.0822 N 0 0 -0.7838 -2.9249 -1.3210 C 0 0 -0.4542 -4.2710 -1.4107 C 0 0 0.9655 -4.3574 -1.2507 C 0 0 -2.0123 -2.2505 -1.5145 C 0 0 -2.4568 -1.1836 -0.8319 C 0 0 -1.9078 -0.4527 0.2031 N 0 0 -2.8318 0.5123 0.7744 C 0 0 3 0 0 0 -3.7996 0.7618 -0.4272 C 0 0 2 0 0 0 -3.8384 -0.6129 -1.1364 C 0 0 2 0 0 0 -2.2747 1.7663 1.4384 C 0 0 5.6103 1.2600 0.6016 C 0 0 5.9639 1.2221 2.0817 C 0 0 5.6769 -1.7054 -0.6193 C 0 0 1.8041 -5.5192 -1.2841 C 0 0 1.6305 -6.6063 -2.0462 C 0 0 -1.4168 -5.3863 -1.6401 C 0 0 1.8563 4.5293 2.2908 C 0 0 -1.1469 4.5588 2.6104 C 0 0 -1.3145 4.7400 3.8047 O 0 0 -1.5486 5.3933 1.6244 O 0 0 -3.3900 2.5271 2.1529 C 0 0 -3.3411 2.2951 3.6470 C 0 0 -4.2117 3.1286 4.2738 O 0 0 -2.6498 1.4756 4.2331 O 0 0 -3.4414 1.9371 -1.3774 C 0 0 -2.0900 1.9184 -2.0958 C 0 0 -2.0833 1.1059 -3.3658 C 0 0 -0.8781 0.5095 -3.5460 O 0 0 -3.0089 1.0153 -4.1586 O 0 0 -4.0060 -0.5004 -2.2121 H 0 0 -4.9490 -1.5040 -0.5677 C 0 0 -4.7982 0.9966 -0.0349 H 0 0 0.1154 0.6381 0.5086 H 0 0 3.3731 2.5795 1.2804 H 0 0 3.5685 -3.2599 -1.1661 H 0 0 0.4241 -1.2166 -1.0004 H 0 0 -2.6742 -2.6833 -2.2628 H 0 0 -1.1269 -0.8325 0.7233 H 0 0 -3.3849 -0.0320 1.5543 H 0 0 5.3708 2.2857 0.3005 H 0 0 6.5014 0.9924 0.0222 H 0 0 6.2660 0.2150 2.3887 H 0 0 5.1204 1.5291 2.7084 H 0 0 6.7981 1.9010 2.2869 H 0 0 6.6182 -1.1938 -0.3979 H 0 0 5.6719 -1.9370 -1.6898 H 0 0 5.6844 -2.6472 -0.0597 H 0 0 2.6931 -5.5064 -0.6557 H 0 0 2.3463 -7.4212 -2.0010 H 0 0 0.8043 -6.7118 -2.7392 H 0 0 -1.1365 -6.2746 -1.0654 H 0 0 -1.4480 -5.6484 -2.7024 H 0 0 -2.4299 -5.1102 -1.3299 H 0 0 2.5806 4.1479 3.0178 H 0 0 1.3522 5.3834 2.7530 H 0 0 2.4015 4.9068 1.4196 H 0 0 -2.0168 6.1797 1.9783 H 0 0 -4.3765 2.1887 1.8192 H 0 0 -3.3543 3.5936 1.9276 H 0 0 -4.2062 2.9949 5.2459 H 0 0 -3.4904 2.8653 -0.7942 H 0 0 -4.2454 2.0228 -2.1197 H 0 0 -1.2930 1.5740 -1.4361 H 0 0 -1.8310 2.9417 -2.3945 H 0 0 -0.8505 -0.0127 -4.3759 H 0 0 -5.9289 -1.0385 -0.7199 H 0 0 -4.8244 -1.6844 0.5055 H 0 0 -4.9650 -2.4782 -1.0682 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 47 > 3.80845000000001 > 127.40066 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4375 3.5187 1.7747 C 0 0 -0.1790 2.5009 0.9074 C 0 0 0.7702 1.4963 0.8727 N 0 0 1.9426 1.8329 1.5138 C 0 0 1.6798 3.1341 2.1365 C 0 0 3.1244 1.1994 1.5721 C 0 0 3.3895 -0.0761 0.8720 C 0 0 2.4876 -0.8950 0.4215 N 0 0 3.1768 -1.9488 -0.1325 C 0 0 4.5983 -1.6849 0.0269 C 0 0 4.7851 -0.5143 0.6565 C 0 0 2.6302 -3.0321 -0.7125 C 0 0 1.2316 -3.2807 -0.8462 C 0 0 0.3214 -2.4702 -0.2124 N 0 0 -0.9610 -2.8694 -0.4696 C 0 0 -0.8985 -4.0034 -1.2653 C 0 0 0.4960 -4.2660 -1.4960 C 0 0 -2.0308 -2.1594 0.1253 C 0 0 -2.1512 -0.8209 0.1153 C 0 0 -1.3693 0.1482 -0.4715 N 0 0 -1.9965 1.4550 -0.5992 C 0 0 3 0 0 0 -3.4811 1.1249 -0.1898 C 0 0 2 0 0 0 -3.3707 -0.1399 0.6971 C 0 0 2 0 0 0 -1.3541 2.5749 0.2307 C 0 0 6.0320 0.1838 1.0697 C 0 0 6.3891 1.3252 0.1289 C 0 0 5.6504 -2.6197 -0.4694 C 0 0 1.0955 -5.3186 -2.2605 C 0 0 0.6273 -6.5638 -2.4100 C 0 0 -2.0720 -4.7624 -1.7817 C 0 0 2.6485 3.8247 3.0369 C 0 0 -0.1683 4.7270 2.3341 C 0 0 0.1386 5.8679 2.0311 O 0 0 -1.0796 4.3828 3.2722 O 0 0 -2.1432 3.8776 0.1166 C 0 0 -1.3908 4.9219 -0.6816 C 0 0 -1.9581 6.1424 -0.4978 O 0 0 -0.4377 4.7241 -1.4202 O 0 0 -4.3272 0.9018 -1.4713 C 0 0 -5.8326 0.7860 -1.2194 C 0 0 -6.3081 -0.6098 -0.9123 C 0 0 -6.0031 -1.4728 -1.9115 O 0 0 -6.9277 -0.9252 0.0939 O 0 0 -4.2558 -0.7733 0.6111 H 0 0 -3.1726 0.1980 2.1756 C 0 0 -3.9469 1.9371 0.3793 H 0 0 0.6781 0.6672 0.3072 H 0 0 3.9515 1.6384 2.1187 H 0 0 3.2906 -3.7937 -1.1194 H 0 0 0.5636 -1.6799 0.3695 H 0 0 -2.8266 -2.7543 0.5676 H 0 0 -0.5868 -0.1182 -1.0564 H 0 0 -1.9435 1.7643 -1.6508 H 0 0 6.8718 -0.5190 1.1017 H 0 0 5.9333 0.5610 2.0935 H 0 0 5.6067 2.0903 0.1058 H 0 0 6.5398 0.9617 -0.8934 H 0 0 7.3172 1.8053 0.4555 H 0 0 6.6611 -2.2378 -0.3007 H 0 0 5.5452 -2.7816 -1.5475 H 0 0 5.5764 -3.5874 0.0378 H 0 0 2.0441 -5.0983 -2.7467 H 0 0 1.1797 -7.2833 -3.0058 H 0 0 -0.2872 -6.9071 -1.9415 H 0 0 -2.2472 -5.6529 -1.1702 H 0 0 -1.9148 -5.0707 -2.8199 H 0 0 -2.9829 -4.1550 -1.7612 H 0 0 2.2438 4.7509 3.4552 H 0 0 3.5618 4.0851 2.4916 H 0 0 2.9173 3.1800 3.8804 H 0 0 -1.4942 5.1697 3.6858 H 0 0 -2.4149 4.2572 1.1037 H 0 0 -3.0820 3.7303 -0.4284 H 0 0 -1.4998 6.8383 -1.0154 H 0 0 -3.9526 0.0386 -2.0336 H 0 0 -4.1832 1.7781 -2.1174 H 0 0 -6.3813 1.1121 -2.1117 H 0 0 -6.1420 1.4496 -0.4042 H 0 0 -6.3256 -2.3796 -1.7225 H 0 0 -4.0273 0.7680 2.5552 H 0 0 -2.2685 0.7867 2.3565 H 0 0 -3.0920 -0.7177 2.7719 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 48 > 3.83762 > 127.42983 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3073 3.1893 2.3338 C 0 0 -0.8875 2.0566 1.5924 C 0 0 0.2248 1.4041 1.0901 N 0 0 1.4152 1.9930 1.4548 C 0 0 1.0387 3.1642 2.2517 C 0 0 2.6876 1.6499 1.2067 C 0 0 3.0957 0.4359 0.4676 C 0 0 2.3133 -0.5276 0.0809 N 0 0 3.1391 -1.4607 -0.5047 C 0 0 4.5025 -0.9610 -0.4461 C 0 0 4.5289 0.2392 0.1511 C 0 0 2.7620 -2.6457 -1.0114 C 0 0 1.4221 -3.1174 -1.0575 C 0 0 0.3914 -2.2272 -1.2410 N 0 0 -0.8011 -2.8918 -1.3507 C 0 0 -0.5520 -4.2494 -1.2099 C 0 0 0.8655 -4.3897 -1.0411 C 0 0 -1.9716 -2.1625 -1.6569 C 0 0 -2.3950 -1.0750 -0.9935 C 0 0 -1.8729 -0.4207 0.1049 N 0 0 -2.7777 0.5709 0.6561 C 0 0 3 0 0 0 -3.6272 0.9467 -0.5986 C 0 0 2 0 0 0 -3.6934 -0.3826 -1.3925 C 0 0 2 0 0 0 -2.1976 1.7333 1.4533 C 0 0 5.6696 1.1403 0.4691 C 0 0 5.7719 2.3024 -0.5080 C 0 0 5.6631 -1.7178 -1.0014 C 0 0 1.6443 -5.5803 -0.8744 C 0 0 1.3743 -6.7923 -1.3741 C 0 0 -1.5838 -5.3239 -1.2413 C 0 0 2.0252 4.1171 2.8409 C 0 0 -0.9832 4.2583 3.0655 C 0 0 -1.2579 4.2255 4.2532 O 0 0 -1.2235 5.2951 2.2309 O 0 0 -3.3174 2.5101 2.1412 C 0 0 -3.4709 2.0810 3.5838 C 0 0 -4.3764 2.8778 4.2087 O 0 0 -2.8956 1.1531 4.1325 O 0 0 -3.1267 2.1485 -1.4416 C 0 0 -1.7331 2.0843 -2.0708 C 0 0 -1.6512 1.3178 -3.3659 C 0 0 -2.5364 1.7806 -4.2812 O 0 0 -0.8486 0.4227 -3.5912 O 0 0 -3.7378 -0.1984 -2.4710 H 0 0 -4.9175 -1.2124 -0.9907 C 0 0 -4.6382 1.2226 -0.2692 H 0 0 0.1769 0.5763 0.5172 H 0 0 3.4902 2.2691 1.5915 H 0 0 3.5189 -3.3233 -1.3982 H 0 0 0.5028 -1.2258 -1.3316 H 0 0 -2.5846 -2.5510 -2.4671 H 0 0 -1.1542 -0.8703 0.6585 H 0 0 -3.4281 0.0187 1.3509 H 0 0 6.6137 0.5847 0.4503 H 0 0 5.5818 1.5188 1.4933 H 0 0 4.8733 2.9273 -0.4895 H 0 0 5.9159 1.9442 -1.5331 H 0 0 6.6265 2.9363 -0.2501 H 0 0 5.7965 -2.6643 -0.4671 H 0 0 6.6013 -1.1616 -0.9223 H 0 0 5.5096 -1.9352 -2.0638 H 0 0 2.5703 -5.4878 -0.3092 H 0 0 2.0535 -7.6185 -1.1894 H 0 0 0.5029 -6.9959 -1.9842 H 0 0 -1.3765 -6.0899 -0.4877 H 0 0 -1.6121 -5.7957 -2.2284 H 0 0 -2.5819 -4.9267 -1.0290 H 0 0 2.6917 3.5994 3.5387 H 0 0 1.5436 4.9282 3.3952 H 0 0 2.6320 4.5781 2.0544 H 0 0 -1.6682 6.0391 2.6901 H 0 0 -4.2801 2.3277 1.6518 H 0 0 -3.1591 3.5874 2.0772 H 0 0 -4.5010 2.6202 5.1470 H 0 0 -3.1561 3.0392 -0.8011 H 0 0 -3.8729 2.3362 -2.2243 H 0 0 -0.9960 1.6709 -1.3809 H 0 0 -1.3956 3.1035 -2.2986 H 0 0 -2.4657 1.2998 -5.1333 H 0 0 -5.8398 -0.6637 -1.2098 H 0 0 -4.9170 -1.4576 0.0769 H 0 0 -4.9536 -2.1544 -1.5485 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 49 > 3.84778 > 127.43999 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5060 3.1368 2.1868 C 0 0 -0.2072 2.2073 1.3002 C 0 0 0.8151 1.5209 0.6742 N 0 0 2.0638 1.8496 1.1370 C 0 0 1.8411 2.9393 2.0897 C 0 0 3.2457 1.3017 0.8211 C 0 0 3.2995 0.0985 -0.0398 C 0 0 2.4435 -0.8828 -0.0089 N 0 0 2.9223 -1.8190 -0.8967 C 0 0 4.1463 -1.2948 -1.4838 C 0 0 4.4273 -0.0861 -0.9719 C 0 0 2.3781 -3.0265 -1.1281 C 0 0 1.2073 -3.4878 -0.4668 C 0 0 0.0682 -2.7240 -0.5261 N 0 0 -0.9475 -3.3020 0.1983 C 0 0 -0.4780 -4.5248 0.6657 C 0 0 0.8823 -4.6494 0.2166 C 0 0 -2.2155 -2.6623 0.2853 C 0 0 -2.4050 -1.3319 0.3236 C 0 0 -1.4864 -0.3201 0.3263 N 0 0 -1.9841 1.0110 0.0217 C 0 0 3 0 0 0 -3.4997 0.7257 -0.2626 C 0 0 2 0 0 0 -3.7771 -0.6931 0.3295 C 0 0 2 0 0 0 -1.5367 2.0042 1.1052 C 0 0 5.5538 0.8529 -1.2157 C 0 0 5.1461 2.0169 -2.1068 C 0 0 4.9279 -2.0430 -2.5107 C 0 0 1.8163 -5.7146 0.4254 C 0 0 1.5321 -7.0132 0.5824 C 0 0 -1.2570 -5.4901 1.4923 C 0 0 2.9517 3.6608 2.7733 C 0 0 -0.0490 4.2033 3.0174 C 0 0 -0.1093 4.1778 4.2355 O 0 0 -0.4463 5.2302 2.2337 O 0 0 -2.6148 2.7398 1.8650 C 0 0 -3.1331 3.9181 1.0722 C 0 0 -4.2057 4.4630 1.7026 O 0 0 -2.6710 4.3529 0.0280 O 0 0 -3.7910 0.7185 -1.7849 C 0 0 -3.7421 2.1180 -2.4037 C 0 0 -4.0866 2.0918 -3.8723 C 0 0 -4.0977 3.3550 -4.3701 O 0 0 -4.3196 1.0970 -4.5420 O 0 0 -4.4773 -1.2511 -0.3039 H 0 0 -4.3462 -0.6342 1.7468 C 0 0 -4.1717 1.4652 0.1812 H 0 0 0.6711 0.8307 -0.0457 H 0 0 4.1792 1.6704 1.2301 H 0 0 2.8706 -3.7286 -1.7951 H 0 0 -0.0046 -1.8470 -1.0239 H 0 0 -3.0879 -3.3104 0.3267 H 0 0 -0.5048 -0.5202 0.4525 H 0 0 -1.5092 1.3412 -0.9106 H 0 0 6.3942 0.3293 -1.6844 H 0 0 5.9405 1.2333 -0.2639 H 0 0 4.3490 2.6139 -1.6520 H 0 0 4.7930 1.6635 -3.0816 H 0 0 6.0024 2.6773 -2.2780 H 0 0 5.3126 -2.9803 -2.0954 H 0 0 5.7841 -1.4712 -2.8798 H 0 0 4.3006 -2.2770 -3.3775 H 0 0 2.8726 -5.4503 0.4246 H 0 0 2.3348 -7.7309 0.7187 H 0 0 0.5211 -7.4012 0.5614 H 0 0 -2.1073 -5.0052 1.9825 H 0 0 -0.6352 -5.9204 2.2835 H 0 0 -1.6453 -6.2995 0.8664 H 0 0 3.5280 2.9730 3.4009 H 0 0 2.5896 4.4670 3.4181 H 0 0 3.6279 4.1108 2.0388 H 0 0 -0.8142 5.9717 2.7599 H 0 0 -2.2613 3.1026 2.8318 H 0 0 -3.4446 2.0697 2.1003 H 0 0 -4.5599 5.2367 1.2145 H 0 0 -4.7926 0.3018 -1.9551 H 0 0 -3.0894 0.0547 -2.3064 H 0 0 -2.7423 2.5513 -2.3043 H 0 0 -4.4645 2.7675 -1.8967 H 0 0 -4.3172 3.3678 -5.3261 H 0 0 -5.2714 -0.0491 1.7679 H 0 0 -3.6430 -0.1898 2.4585 H 0 0 -4.5817 -1.6414 2.1085 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 50 > 3.89517000000001 > 127.48738 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5753 3.4376 1.4654 C 0 0 -0.0472 2.4276 0.5969 C 0 0 1.0121 1.6101 0.2492 N 0 0 2.2067 1.9924 0.8111 C 0 0 1.9028 3.2062 1.5724 C 0 0 3.4098 1.4041 0.7502 C 0 0 3.5781 0.0694 0.1379 C 0 0 2.6673 -0.8595 0.1064 N 0 0 3.2837 -1.9614 -0.4383 C 0 0 4.6512 -1.5954 -0.7688 C 0 0 4.8898 -0.3246 -0.4096 C 0 0 2.7246 -3.1750 -0.5769 C 0 0 1.3876 -3.4624 -0.1891 C 0 0 0.3768 -2.6477 -0.6376 N 0 0 -0.8441 -3.1193 -0.2228 C 0 0 -0.6227 -4.2669 0.5269 C 0 0 0.7962 -4.4937 0.5260 C 0 0 -2.0228 -2.4836 -0.6881 C 0 0 -2.2202 -1.1541 -0.7155 C 0 0 -1.4247 -0.1406 -0.2494 N 0 0 -1.7267 1.1733 -0.7846 C 0 0 3 0 0 0 -3.2211 0.9996 -1.2157 C 0 0 2 0 0 0 -3.4308 -0.5365 -1.3955 C 0 0 2 0 0 0 -1.3389 2.2900 0.1987 C 0 0 6.0989 0.5268 -0.5575 C 0 0 6.9964 0.4641 0.6693 C 0 0 5.6101 -2.5446 -1.4045 C 0 0 1.5509 -5.5487 1.1328 C 0 0 1.1386 -6.7992 1.3733 C 0 0 -1.6817 -5.0862 1.1802 C 0 0 2.9248 3.9566 2.3576 C 0 0 -0.0665 4.5276 2.1970 C 0 0 -0.6998 4.3935 3.2307 O 0 0 0.1490 5.6971 1.5533 O 0 0 -2.4371 3.2424 0.6219 C 0 0 -3.1651 2.7172 1.8386 C 0 0 -4.1934 3.5463 2.1550 O 0 0 -2.8938 1.7066 2.4697 O 0 0 -3.5111 1.8019 -2.5055 C 0 0 -4.9566 1.7449 -3.0002 C 0 0 -5.9348 2.4108 -2.0643 C 0 0 -7.1920 1.9545 -2.2960 O 0 0 -5.6680 3.2660 -1.2337 O 0 0 -3.4131 -0.8009 -2.4603 H 0 0 -4.7493 -1.0004 -0.7698 C 0 0 -3.8898 1.3392 -0.4180 H 0 0 0.9273 0.8137 -0.3637 H 0 0 4.2789 1.8411 1.2288 H 0 0 3.3145 -4.0079 -0.9495 H 0 0 0.5113 -1.8371 -1.2276 H 0 0 -2.7927 -3.1392 -1.0872 H 0 0 -0.5577 -0.3519 0.2269 H 0 0 -1.1219 1.3135 -1.6920 H 0 0 5.8094 1.5658 -0.7515 H 0 0 6.6751 0.2143 -1.4361 H 0 0 7.3503 -0.5571 0.8480 H 0 0 6.4744 0.8043 1.5693 H 0 0 7.8735 1.1036 0.5272 H 0 0 6.5941 -2.0939 -1.5645 H 0 0 5.2370 -2.8736 -2.3800 H 0 0 5.7580 -3.4263 -0.7720 H 0 0 2.5815 -5.3230 1.4019 H 0 0 1.8161 -7.5141 1.8295 H 0 0 0.1485 -7.1536 1.1148 H 0 0 -2.6086 -4.5167 1.3053 H 0 0 -1.3674 -5.4104 2.1770 H 0 0 -1.9080 -5.9688 0.5740 H 0 0 3.3874 3.3089 3.1096 H 0 0 2.4976 4.8135 2.8870 H 0 0 3.7097 4.3397 1.6971 H 0 0 -0.2702 6.4529 2.0174 H 0 0 -3.1540 3.3996 -0.1856 H 0 0 -2.0572 4.2399 0.8434 H 0 0 -4.6847 3.2314 2.9434 H 0 0 -2.8654 1.4267 -3.3104 H 0 0 -3.2270 2.8503 -2.3566 H 0 0 -5.2577 0.7063 -3.1672 H 0 0 -5.0269 2.2672 -3.9615 H 0 0 -7.8489 2.3834 -1.7073 H 0 0 -5.6033 -0.4666 -1.1949 H 0 0 -4.7582 -0.8346 0.3137 H 0 0 -4.9160 -2.0685 -0.9443 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 51 > 3.91268000000001 > 127.50489 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5692 3.1335 2.0753 C 0 0 -0.0599 2.2241 1.1079 C 0 0 1.0050 1.4855 0.6293 N 0 0 2.1934 1.7639 1.2552 C 0 0 1.8948 2.8757 2.1606 C 0 0 3.3811 1.1596 1.1085 C 0 0 3.5008 -0.0568 0.2730 C 0 0 2.6004 -0.9935 0.1793 N 0 0 3.1595 -1.9651 -0.6189 C 0 0 4.4838 -1.5114 -1.0165 C 0 0 4.7462 -0.3113 -0.4753 C 0 0 2.5977 -3.1485 -0.9218 C 0 0 1.3208 -3.5489 -0.4419 C 0 0 0.2424 -2.7265 -0.6547 N 0 0 -0.8969 -3.2588 -0.0986 C 0 0 -0.5618 -4.5057 0.4181 C 0 0 0.8417 -4.6961 0.1720 C 0 0 -2.1328 -2.5607 -0.1962 C 0 0 -2.2671 -1.2232 -0.1763 C 0 0 -1.3167 -0.2536 -0.0263 N 0 0 -1.7035 1.0965 -0.3929 C 0 0 3 0 0 0 -3.1806 0.8892 -0.8836 C 0 0 2 0 0 0 -3.5970 -0.5272 -0.3753 C 0 0 2 0 0 0 -1.3597 2.0758 0.7401 C 0 0 5.9454 0.5642 -0.5491 C 0 0 5.7442 1.7309 -1.5047 C 0 0 5.3735 -2.3131 -1.9060 C 0 0 1.6803 -5.8095 0.5004 C 0 0 1.3120 -7.0934 0.5882 C 0 0 -1.5008 -5.4359 1.1073 C 0 0 2.9360 3.5599 2.9787 C 0 0 -0.0407 4.2408 2.8088 C 0 0 -0.2437 4.2522 4.0115 O 0 0 -0.3059 5.2578 1.9590 O 0 0 -2.4968 2.8600 1.3509 C 0 0 -2.8781 4.0338 0.4772 C 0 0 -3.9799 4.6468 0.9821 O 0 0 -2.2995 4.4085 -0.5317 O 0 0 -3.2309 0.9747 -2.4325 C 0 0 -4.6504 0.9943 -3.0086 C 0 0 -5.3793 2.2884 -2.7367 C 0 0 -6.7077 2.1350 -2.9709 O 0 0 -4.8715 3.3426 -2.3854 O 0 0 -4.2011 -1.0581 -1.1185 H 0 0 -4.3830 -0.4620 0.9339 C 0 0 -3.8598 1.6520 -0.4981 H 0 0 0.9268 0.7905 -0.0961 H 0 0 4.2647 1.4933 1.6401 H 0 0 3.1511 -3.8814 -1.5022 H 0 0 0.2868 -1.8441 -1.1462 H 0 0 -3.0295 -3.1686 -0.2928 H 0 0 -0.3756 -0.4969 0.2472 H 0 0 -1.0960 1.4049 -1.2549 H 0 0 6.8195 -0.0103 -0.8750 H 0 0 6.1994 0.9416 0.4475 H 0 0 4.9176 2.3747 -1.1873 H 0 0 5.5309 1.3780 -2.5195 H 0 0 6.6501 2.3445 -1.5451 H 0 0 5.6419 -3.2616 -1.4293 H 0 0 6.3040 -1.7901 -2.1441 H 0 0 4.8744 -2.5292 -2.8567 H 0 0 2.7360 -5.5994 0.6642 H 0 0 2.0483 -7.8529 0.8312 H 0 0 0.2981 -7.4285 0.4070 H 0 0 -2.3871 -4.9109 1.4779 H 0 0 -1.0233 -5.9063 1.9724 H 0 0 -1.8352 -6.2175 0.4181 H 0 0 3.3904 2.8591 3.6868 H 0 0 2.5287 4.3934 3.5586 H 0 0 3.7246 3.9660 2.3364 H 0 0 -0.7056 6.0259 2.4200 H 0 0 -2.2508 3.2351 2.3457 H 0 0 -3.3688 2.2181 1.4977 H 0 0 -4.2505 5.4152 0.4358 H 0 0 -2.6873 0.1254 -2.8653 H 0 0 -2.7077 1.8822 -2.7606 H 0 0 -5.2416 0.1643 -2.6107 H 0 0 -4.5936 0.8813 -4.0973 H 0 0 -7.2031 2.9670 -2.8141 H 0 0 -5.2846 0.1474 0.8125 H 0 0 -3.7907 -0.0386 1.7515 H 0 0 -4.6986 -1.4643 1.2448 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 52 > 4.09301000000001 > 127.68522 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4892 3.6914 1.4414 C 0 0 -0.2673 2.5612 0.8768 C 0 0 0.6970 1.5832 0.7151 N 0 0 1.9716 2.0236 0.9996 C 0 0 1.8008 3.3836 1.5204 C 0 0 3.1653 1.4335 0.8310 C 0 0 3.3294 0.0916 0.2312 C 0 0 2.3855 -0.7829 0.0542 N 0 0 2.9886 -1.8781 -0.5206 C 0 0 4.4014 -1.5759 -0.6828 C 0 0 4.6701 -0.3494 -0.2095 C 0 0 2.3758 -3.0223 -0.8722 C 0 0 0.9888 -3.2997 -0.6905 C 0 0 0.2311 -2.5065 0.1362 N 0 0 -1.0682 -2.9307 0.1703 C 0 0 -1.1652 -4.0661 -0.6192 C 0 0 0.1470 -4.3041 -1.1557 C 0 0 -1.9889 -2.2303 0.9836 C 0 0 -2.1881 -0.9031 0.9143 C 0 0 -1.6338 0.0412 0.0794 N 0 0 -2.3512 1.3029 0.0060 C 0 0 3 0 0 0 -3.6369 0.9834 0.8430 C 0 0 2 0 0 0 -3.2655 -0.2277 1.7335 C 0 0 2 0 0 0 -1.5764 2.5261 0.5176 C 0 0 5.9399 0.4244 -0.1776 C 0 0 6.6429 0.3127 1.1671 C 0 0 5.3686 -2.5391 -1.2856 C 0 0 0.5819 -5.3473 -2.0357 C 0 0 0.1093 -6.5987 -2.0875 C 0 0 -2.4118 -4.8446 -0.8626 C 0 0 2.9227 4.2032 2.0648 C 0 0 -0.0219 4.9455 1.9940 C 0 0 0.1255 6.0448 1.4867 O 0 0 -0.6359 4.7017 3.1742 O 0 0 -2.4377 3.7874 0.4694 C 0 0 -1.9832 4.7317 -0.6236 C 0 0 -2.5576 5.9504 -0.4505 O 0 0 -1.2426 4.4604 -1.5569 O 0 0 -4.8925 0.7426 -0.0359 C 0 0 -4.9531 -0.5100 -0.9134 C 0 0 -4.0951 -0.4607 -2.1496 C 0 0 -4.4331 0.5813 -2.9475 O 0 0 -3.2283 -1.2773 -2.4277 O 0 0 -4.1334 -0.8787 1.8911 H 0 0 -2.7273 0.2025 3.0995 C 0 0 -3.9008 1.8250 1.4961 H 0 0 0.5127 0.6886 0.2888 H 0 0 4.0735 1.9581 1.1062 H 0 0 2.9634 -3.8086 -1.3390 H 0 0 0.5820 -1.7083 0.6479 H 0 0 -2.6104 -2.8240 1.6493 H 0 0 -1.0043 -0.2473 -0.6596 H 0 0 -2.6060 1.5077 -1.0395 H 0 0 5.7494 1.4774 -0.4126 H 0 0 6.6199 0.0722 -0.9616 H 0 0 6.8986 -0.7281 1.3936 H 0 0 6.0191 0.6937 1.9822 H 0 0 7.5716 0.8923 1.1556 H 0 0 5.3785 -3.4790 -0.7236 H 0 0 6.3927 -2.1550 -1.2854 H 0 0 5.0993 -2.7563 -2.3246 H 0 0 1.4011 -5.1130 -2.7131 H 0 0 0.5307 -7.3090 -2.7916 H 0 0 -0.6786 -6.9562 -1.4356 H 0 0 -2.4305 -5.7393 -0.2327 H 0 0 -2.4870 -5.1476 -1.9115 H 0 0 -3.3046 -4.2530 -0.6342 H 0 0 3.4267 3.6734 2.8801 H 0 0 2.5835 5.1630 2.4653 H 0 0 3.6569 4.4183 1.2814 H 0 0 -0.9775 5.5240 3.5858 H 0 0 -2.4551 4.2881 1.4393 H 0 0 -3.4796 3.5512 0.2269 H 0 0 -2.2934 6.5801 -1.1547 H 0 0 -5.0587 1.6351 -0.6521 H 0 0 -5.7508 0.6906 0.6481 H 0 0 -5.9847 -0.6563 -1.2585 H 0 0 -4.7032 -1.4112 -0.3462 H 0 0 -3.8894 0.6073 -3.7635 H 0 0 -3.4916 0.7568 3.6544 H 0 0 -1.8424 0.8418 3.0170 H 0 0 -2.4493 -0.6716 3.6988 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 53 > 4.12321 > 127.71542 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2517 2.8678 2.6145 C 0 0 -0.8068 1.8288 1.7310 C 0 0 0.3203 1.1964 1.2352 N 0 0 1.4979 1.7184 1.7234 C 0 0 1.0965 2.8221 2.6012 C 0 0 2.7758 1.3624 1.5254 C 0 0 3.1996 0.1919 0.7280 C 0 0 2.4320 -0.7708 0.3111 N 0 0 3.2703 -1.6658 -0.3161 C 0 0 4.6235 -1.1418 -0.2516 C 0 0 4.6336 0.0293 0.4013 C 0 0 2.9040 -2.8346 -0.8674 C 0 0 1.5645 -3.3056 -0.9173 C 0 0 0.5576 -2.4027 -1.1696 N 0 0 -0.6436 -3.0438 -1.3168 C 0 0 -0.4260 -4.3991 -1.1312 C 0 0 0.9749 -4.5606 -0.8595 C 0 0 -1.7726 -2.2888 -1.7041 C 0 0 -2.1991 -1.1851 -1.0704 C 0 0 -1.7332 -0.5535 0.0672 N 0 0 -2.6391 0.4821 0.5300 C 0 0 3 0 0 0 -3.2795 0.9411 -0.8166 C 0 0 2 0 0 0 -3.4179 -0.4129 -1.5742 C 0 0 2 0 0 0 -2.1095 1.5695 1.4579 C 0 0 5.7497 0.9685 0.6918 C 0 0 6.3521 0.7332 2.0691 C 0 0 5.7952 -1.8519 -0.8426 C 0 0 1.6254 -5.8151 -0.6252 C 0 0 2.7390 -6.0261 0.0876 C 0 0 -1.4489 -5.4791 -1.2146 C 0 0 2.0644 3.6912 3.3335 C 0 0 -0.9506 3.8646 3.4236 C 0 0 -1.2730 4.9761 3.0396 O 0 0 -1.1451 3.3780 4.6706 O 0 0 -3.2663 2.3063 2.1297 C 0 0 -3.6288 3.6049 1.4430 C 0 0 -4.8387 4.0380 1.8852 O 0 0 -2.9494 4.2218 0.6376 O 0 0 -2.3940 1.9303 -1.6237 C 0 0 -3.2061 2.8298 -2.5572 C 0 0 -3.7275 2.1029 -3.7660 C 0 0 -5.0703 1.9334 -3.6951 O 0 0 -3.0346 1.6961 -4.6876 O 0 0 -3.3592 -0.2748 -2.6582 H 0 0 -4.7315 -1.1244 -1.2441 C 0 0 -4.2576 1.3984 -0.6244 H 0 0 0.2890 0.4347 0.5754 H 0 0 3.5690 1.9215 2.0099 H 0 0 3.6606 -3.4878 -1.2937 H 0 0 0.6956 -1.4082 -1.2929 H 0 0 -2.3342 -2.6538 -2.5608 H 0 0 -1.0838 -1.0319 0.6791 H 0 0 -3.4046 -0.0560 1.1081 H 0 0 5.4066 2.0056 0.6068 H 0 0 6.5389 0.8636 -0.0616 H 0 0 6.7620 -0.2791 2.1530 H 0 0 5.6100 0.8650 2.8631 H 0 0 7.1670 1.4416 2.2495 H 0 0 6.7351 -1.3207 -0.6663 H 0 0 5.6757 -1.9577 -1.9259 H 0 0 5.9037 -2.8495 -0.4038 H 0 0 1.1447 -6.6986 -1.0413 H 0 0 3.1242 -7.0341 0.2051 H 0 0 3.2817 -5.2290 0.5819 H 0 0 -2.4649 -5.0735 -1.2496 H 0 0 -1.3867 -6.1374 -0.3420 H 0 0 -1.2923 -6.0800 -2.1161 H 0 0 2.6789 3.0949 4.0160 H 0 0 1.5663 4.4591 3.9330 H 0 0 2.7248 4.2087 2.6296 H 0 0 -1.5987 4.0267 5.2500 H 0 0 -3.0626 2.5001 3.1846 H 0 0 -4.1616 1.6714 2.1259 H 0 0 -5.0933 4.8894 1.4699 H 0 0 -1.6297 1.3916 -2.1976 H 0 0 -1.8465 2.5917 -0.9477 H 0 0 -2.5753 3.6467 -2.9280 H 0 0 -4.0328 3.3084 -2.0195 H 0 0 -5.4184 1.4480 -4.4731 H 0 0 -5.5853 -0.5010 -1.5297 H 0 0 -4.8247 -1.3565 -0.1782 H 0 0 -4.8108 -2.0679 -1.7949 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 54 > 4.16380000000001 > 127.75601 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4777 3.1910 2.0542 C 0 0 -1.0457 2.0190 1.3637 C 0 0 0.0754 1.3571 0.8949 N 0 0 1.2564 1.9997 1.1932 C 0 0 0.8674 3.1908 1.9518 C 0 0 2.5285 1.6951 0.8980 C 0 0 2.9394 0.4861 0.1536 C 0 0 2.1915 -0.5431 -0.1133 N 0 0 3.0092 -1.4295 -0.7774 C 0 0 4.3280 -0.8319 -0.8939 C 0 0 4.3380 0.3783 -0.3172 C 0 0 2.6577 -2.6471 -1.2207 C 0 0 1.3566 -3.2005 -1.0875 C 0 0 0.2637 -2.3863 -1.2803 N 0 0 -0.8948 -3.1171 -1.2454 C 0 0 -0.5556 -4.4381 -0.9988 C 0 0 0.8733 -4.4847 -0.8809 C 0 0 -2.1231 -2.4829 -1.5377 C 0 0 -2.5583 -1.3514 -0.9606 C 0 0 -1.9906 -0.5545 0.0158 N 0 0 -2.9113 0.4383 0.5367 C 0 0 3 0 0 0 -3.8643 0.6415 -0.6812 C 0 0 2 0 0 0 -3.9253 -0.7735 -1.3168 C 0 0 2 0 0 0 -2.3521 1.6797 1.2241 C 0 0 5.4212 1.3920 -0.2087 C 0 0 6.1632 1.2973 1.1163 C 0 0 5.4705 -1.5174 -1.5659 C 0 0 1.6387 -5.6714 -0.6407 C 0 0 2.8306 -5.7533 -0.0360 C 0 0 -1.4966 -5.5885 -0.8909 C 0 0 1.8439 4.1805 2.4952 C 0 0 -1.1572 4.2588 2.7848 C 0 0 -1.5068 5.3216 2.2987 O 0 0 -1.2971 3.9044 4.0817 O 0 0 -3.4832 2.5118 1.8230 C 0 0 -3.7336 2.1393 3.2675 C 0 0 -4.6592 2.9753 3.8058 O 0 0 -3.2111 1.2232 3.8847 O 0 0 -3.4999 1.7575 -1.6953 C 0 0 -2.3462 1.5345 -2.6755 C 0 0 -1.0109 1.9826 -2.1509 C 0 0 -0.0847 1.0002 -2.2720 O 0 0 -0.7713 3.0957 -1.7050 O 0 0 -4.0705 -0.7155 -2.4015 H 0 0 -5.0621 -1.6104 -0.7207 C 0 0 -4.8602 0.9069 -0.3008 H 0 0 0.0375 0.5217 0.3328 H 0 0 3.3269 2.3516 1.2259 H 0 0 3.4033 -3.2812 -1.6928 H 0 0 0.3124 -1.3963 -1.4819 H 0 0 -2.7731 -2.9896 -2.2476 H 0 0 -1.2211 -0.9207 0.5627 H 0 0 -3.4875 -0.0842 1.3155 H 0 0 5.0131 2.4008 -0.3369 H 0 0 6.1411 1.2673 -1.0257 H 0 0 6.6344 0.3156 1.2353 H 0 0 5.4935 1.4572 1.9674 H 0 0 6.9512 2.0560 1.1616 H 0 0 5.6852 -2.4755 -1.0806 H 0 0 6.3903 -0.9267 -1.5287 H 0 0 5.2421 -1.7035 -2.6206 H 0 0 1.1887 -6.6130 -0.9501 H 0 0 3.3032 -6.7206 0.1017 H 0 0 3.3555 -4.8873 0.3499 H 0 0 -2.5366 -5.2564 -0.8140 H 0 0 -1.2755 -6.1860 -0.0004 H 0 0 -1.4096 -6.2320 -1.7722 H 0 0 2.5369 3.6959 3.1911 H 0 0 1.3559 4.9947 3.0392 H 0 0 2.4230 4.6347 1.6843 H 0 0 -1.7375 4.6056 4.6076 H 0 0 -4.4210 2.3498 1.2829 H 0 0 -3.2862 3.5808 1.7357 H 0 0 -4.8478 2.7541 4.7427 H 0 0 -3.3682 2.7075 -1.1645 H 0 0 -4.3976 1.8969 -2.3146 H 0 0 -2.5222 2.1400 -3.5744 H 0 0 -2.2895 0.5025 -3.0295 H 0 0 0.7953 1.2849 -1.9454 H 0 0 -6.0291 -1.1332 -0.9125 H 0 0 -4.9582 -1.7379 0.3623 H 0 0 -5.0914 -2.6084 -1.1713 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 55 > 4.215 > 127.80721 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3576 3.1028 2.0530 C 0 0 -0.8939 1.8925 1.4072 C 0 0 0.2390 1.2597 0.9262 N 0 0 1.4071 1.9173 1.2429 C 0 0 0.9869 3.1334 1.9457 C 0 0 2.6926 1.6002 1.0297 C 0 0 3.1515 0.3389 0.4099 C 0 0 2.4072 -0.6783 0.0929 N 0 0 3.2719 -1.6287 -0.4021 C 0 0 4.6180 -1.0828 -0.3614 C 0 0 4.5968 0.1575 0.1468 C 0 0 2.9399 -2.8581 -0.8285 C 0 0 1.6175 -3.3780 -0.8562 C 0 0 0.5633 -2.5255 -1.0951 N 0 0 -0.6080 -3.2251 -1.2165 C 0 0 -0.3211 -4.5675 -1.0286 C 0 0 1.0880 -4.6589 -0.7771 C 0 0 -1.7886 -2.5404 -1.5807 C 0 0 -2.2540 -1.4355 -0.9766 C 0 0 -1.7729 -0.7114 0.0956 N 0 0 -2.7218 0.2748 0.5804 C 0 0 3 0 0 0 -3.5359 0.5783 -0.7202 C 0 0 2 0 0 0 -3.5687 -0.8052 -1.4249 C 0 0 2 0 0 0 -2.1878 1.4960 1.3194 C 0 0 5.6980 1.1336 0.3641 C 0 0 6.2204 1.0970 1.7931 C 0 0 5.8150 -1.8472 -0.8196 C 0 0 1.8007 -5.8793 -0.5427 C 0 0 2.9047 -6.0362 0.1988 C 0 0 -1.2907 -5.6972 -1.0905 C 0 0 1.9364 4.1847 2.4172 C 0 0 -1.0754 4.2157 2.6719 C 0 0 -1.6024 5.1306 2.0609 O 0 0 -1.0336 4.0913 4.0176 O 0 0 -3.3381 2.2534 1.9761 C 0 0 -3.4219 2.0619 3.4749 C 0 0 -2.9737 0.8503 3.8805 O 0 0 -3.9039 2.8897 4.2376 O 0 0 -2.8897 1.6695 -1.6087 C 0 0 -3.7644 2.0521 -2.8070 C 0 0 -3.1746 3.2040 -3.5835 C 0 0 -4.0296 3.5903 -4.5649 O 0 0 -2.0871 3.7250 -3.3875 O 0 0 -3.5935 -0.7066 -2.5146 H 0 0 -4.7780 -1.6319 -0.9793 C 0 0 -4.5494 0.9084 -0.4606 H 0 0 0.2207 0.3886 0.4199 H 0 0 3.4700 2.2767 1.3670 H 0 0 3.7242 -3.5314 -1.1646 H 0 0 0.6506 -1.5263 -1.2260 H 0 0 -2.3791 -2.9861 -2.3781 H 0 0 -1.0482 -1.1060 0.6822 H 0 0 -3.3767 -0.2605 1.2829 H 0 0 5.3650 2.1468 0.1133 H 0 0 6.5295 0.9274 -0.3197 H 0 0 6.6157 0.1066 2.0435 H 0 0 5.4365 1.3417 2.5169 H 0 0 7.0306 1.8230 1.9170 H 0 0 5.9095 -2.7860 -0.2632 H 0 0 6.7461 -1.2928 -0.6696 H 0 0 5.7390 -2.0797 -1.8869 H 0 0 1.3799 -6.7823 -0.9816 H 0 0 3.3441 -7.0217 0.3154 H 0 0 3.3858 -5.2150 0.7169 H 0 0 -2.3264 -5.3443 -1.0717 H 0 0 -1.1566 -6.3700 -0.2374 H 0 0 -1.1434 -6.2700 -2.0116 H 0 0 2.6295 3.7737 3.1588 H 0 0 1.4255 5.0314 2.8853 H 0 0 2.5171 4.5825 1.5783 H 0 0 -1.4966 4.8298 4.4675 H 0 0 -4.3053 1.9266 1.5772 H 0 0 -3.2839 3.3183 1.7415 H 0 0 -3.0632 0.7331 4.8503 H 0 0 -1.9011 1.3483 -1.9598 H 0 0 -2.7267 2.5774 -1.0157 H 0 0 -4.7564 2.3539 -2.4522 H 0 0 -3.8729 1.2099 -3.4963 H 0 0 -3.6686 4.3360 -5.0902 H 0 0 -5.7087 -1.1227 -1.2513 H 0 0 -4.7894 -1.7986 0.1033 H 0 0 -4.7828 -2.6133 -1.4657 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 56 > 4.23042000000001 > 127.82263 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3748 3.1140 2.1323 C 0 0 -0.8922 1.9138 1.4551 C 0 0 0.2551 1.2777 1.0134 N 0 0 1.4138 1.9249 1.3835 C 0 0 0.9731 3.1334 2.0872 C 0 0 2.7052 1.6055 1.2128 C 0 0 3.1824 0.3519 0.5905 C 0 0 2.4473 -0.6668 0.2567 N 0 0 3.3257 -1.6177 -0.2127 C 0 0 4.6692 -1.0686 -0.1431 C 0 0 4.6330 0.1786 0.3481 C 0 0 3.0035 -2.8530 -0.6298 C 0 0 1.6773 -3.3606 -0.6927 C 0 0 0.6429 -2.5143 -1.0114 N 0 0 -0.5323 -3.2093 -1.1099 C 0 0 -0.2695 -4.5419 -0.8274 C 0 0 1.1409 -4.6364 -0.5786 C 0 0 -1.6940 -2.5288 -1.5373 C 0 0 -2.1771 -1.4134 -0.9675 C 0 0 -1.7393 -0.6877 0.1221 N 0 0 -2.6974 0.3151 0.5497 C 0 0 3 0 0 0 -3.4323 0.6253 -0.7951 C 0 0 2 0 0 0 -3.4555 -0.7647 -1.4891 C 0 0 2 0 0 0 -2.1847 1.5282 1.3150 C 0 0 5.7302 1.1436 0.6296 C 0 0 5.8288 2.2263 -0.4351 C 0 0 5.8743 -1.8298 -0.5860 C 0 0 1.9301 -5.7881 -0.2582 C 0 0 1.6993 -7.0512 -0.6362 C 0 0 -1.2820 -5.6344 -0.8028 C 0 0 1.9074 4.1673 2.6229 C 0 0 -1.1082 4.2225 2.7390 C 0 0 -1.3386 4.3368 3.9311 O 0 0 -1.4430 5.1194 1.7839 O 0 0 -3.3543 2.2878 1.9345 C 0 0 -3.5136 2.0584 3.4223 C 0 0 -3.0679 0.8450 3.8247 O 0 0 -4.0482 2.8608 4.1774 O 0 0 -2.7111 1.6944 -1.6526 C 0 0 -3.4977 2.0809 -2.9090 C 0 0 -2.8311 3.2083 -3.6593 C 0 0 -3.6005 3.5859 -4.7124 O 0 0 -1.7551 3.7196 -3.3880 O 0 0 -3.4218 -0.6757 -2.5792 H 0 0 -4.7013 -1.5655 -1.1009 C 0 0 -4.4509 0.9803 -0.5951 H 0 0 0.2512 0.4113 0.4983 H 0 0 3.4723 2.2745 1.5871 H 0 0 3.7929 -3.5396 -0.9248 H 0 0 0.7429 -1.5243 -1.1932 H 0 0 -2.2455 -2.9786 -2.3598 H 0 0 -1.0476 -1.0852 0.7457 H 0 0 -3.3986 -0.2078 1.2160 H 0 0 6.6927 0.6234 0.6879 H 0 0 5.5921 1.6000 1.6158 H 0 0 4.9099 2.8181 -0.4969 H 0 0 6.0209 1.7923 -1.4223 H 0 0 6.6521 2.9093 -0.2018 H 0 0 6.0135 -2.7238 0.0309 H 0 0 6.7912 -1.2377 -0.5168 H 0 0 5.7724 -2.1394 -1.6316 H 0 0 2.8308 -5.6189 0.3295 H 0 0 2.3838 -7.8393 -0.3387 H 0 0 0.8569 -7.3365 -1.2542 H 0 0 -1.1054 -6.3144 0.0364 H 0 0 -1.2483 -6.2055 -1.7357 H 0 0 -2.2962 -5.2380 -0.6872 H 0 0 2.5680 3.7335 3.3809 H 0 0 1.3814 5.0038 3.0923 H 0 0 2.5233 4.5833 1.8186 H 0 0 -1.9225 5.8894 2.1572 H 0 0 -4.3047 1.9874 1.4781 H 0 0 -3.2736 3.3581 1.7352 H 0 0 -3.2071 0.7045 4.7855 H 0 0 -1.7081 1.3514 -1.9364 H 0 0 -2.5691 2.6051 -1.0587 H 0 0 -4.5032 2.4102 -2.6238 H 0 0 -3.5806 1.2323 -3.5942 H 0 0 -3.1882 4.3157 -5.2220 H 0 0 -5.6077 -1.0372 -1.4152 H 0 0 -4.7665 -1.7331 -0.0205 H 0 0 -4.7038 -2.5462 -1.5890 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 57 > 4.23338000000001 > 127.82559 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1652 2.7967 2.6863 C 0 0 -0.7358 1.7644 1.8043 C 0 0 0.3821 1.1669 1.2479 N 0 0 1.5687 1.6920 1.7103 C 0 0 1.1825 2.7675 2.6291 C 0 0 2.8438 1.3592 1.4608 C 0 0 3.2576 0.2167 0.6185 C 0 0 2.4900 -0.7451 0.1996 N 0 0 3.3196 -1.6103 -0.4786 C 0 0 4.6673 -1.0695 -0.4421 C 0 0 4.6826 0.0833 0.2424 C 0 0 2.9525 -2.7688 -1.0504 C 0 0 1.6205 -3.2622 -1.0671 C 0 0 0.5880 -2.3719 -1.2503 N 0 0 -0.6058 -3.0321 -1.3740 C 0 0 -0.3553 -4.3882 -1.2436 C 0 0 1.0573 -4.5300 -1.0297 C 0 0 -1.7637 -2.2886 -1.6923 C 0 0 -2.1839 -1.2111 -1.0111 C 0 0 -1.6821 -0.5997 0.1224 N 0 0 -2.5886 0.4034 0.6513 C 0 0 3 0 0 0 -3.2947 0.8847 -0.6541 C 0 0 2 0 0 0 -3.4387 -0.4516 -1.4415 C 0 0 2 0 0 0 -2.0431 1.4779 1.5850 C 0 0 5.7953 1.0291 0.5242 C 0 0 6.4411 0.7668 1.8767 C 0 0 5.8289 -1.7481 -1.0876 C 0 0 1.7405 -5.7779 -0.8617 C 0 0 2.8803 -5.9888 -0.1914 C 0 0 -1.3594 -5.4855 -1.3272 C 0 0 2.1637 3.6323 3.3492 C 0 0 -0.8483 3.7766 3.5294 C 0 0 -1.2009 3.5805 4.6806 O 0 0 -0.9857 4.9399 2.8548 O 0 0 -3.1833 2.1561 2.3418 C 0 0 -3.6080 3.4802 1.7463 C 0 0 -4.7242 3.9298 2.3779 O 0 0 -3.0507 4.0952 0.8511 O 0 0 -2.4636 1.9126 -1.4712 C 0 0 -3.3310 2.8186 -2.3471 C 0 0 -3.8921 2.1118 -3.5500 C 0 0 -5.2292 1.9268 -3.4300 O 0 0 -3.2323 1.7328 -4.5073 O 0 0 -3.4293 -0.2842 -2.5227 H 0 0 -4.7225 -1.1991 -1.0755 C 0 0 -4.2722 1.3167 -0.4083 H 0 0 0.3384 0.4177 0.5747 H 0 0 3.6451 1.9166 1.9338 H 0 0 3.7047 -3.3972 -1.5196 H 0 0 0.7020 -1.3712 -1.3445 H 0 0 -2.3549 -2.6421 -2.5339 H 0 0 -0.9981 -1.0806 0.6932 H 0 0 -3.3172 -0.1669 1.2457 H 0 0 5.4370 2.0634 0.4758 H 0 0 6.5631 0.9534 -0.2542 H 0 0 6.8659 -0.2418 1.9224 H 0 0 5.7217 0.8688 2.6955 H 0 0 7.2522 1.4811 2.0513 H 0 0 5.9666 -2.7535 -0.6757 H 0 0 6.7664 -1.2066 -0.9310 H 0 0 5.6747 -1.8320 -2.1683 H 0 0 1.2652 -6.6563 -1.2944 H 0 0 3.2907 -6.9913 -0.1220 H 0 0 3.4206 -5.1973 0.3144 H 0 0 -2.3837 -5.1006 -1.3041 H 0 0 -1.2475 -6.1762 -0.4851 H 0 0 -1.2287 -6.0471 -2.2577 H 0 0 2.8125 3.0277 3.9916 H 0 0 1.6767 4.3742 3.9892 H 0 0 2.7890 4.1797 2.6360 H 0 0 -1.4275 5.6279 3.3968 H 0 0 -2.9288 2.2945 3.3947 H 0 0 -4.0674 1.5060 2.3457 H 0 0 -5.0213 4.7933 2.0197 H 0 0 -1.7134 1.4047 -2.0900 H 0 0 -1.9016 2.5682 -0.8013 H 0 0 -2.7309 3.6554 -2.7247 H 0 0 -4.1419 3.2688 -1.7628 H 0 0 -5.6039 1.4564 -4.2049 H 0 0 -5.6000 -0.5880 -1.3119 H 0 0 -4.7676 -1.4575 -0.0127 H 0 0 -4.8044 -2.1315 -1.6447 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 58 > 4.33877000000001 > 127.93098 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2675 2.8430 2.7146 C 0 0 -0.8033 1.7907 1.8351 C 0 0 0.3351 1.2023 1.3117 N 0 0 1.5031 1.7626 1.7796 C 0 0 1.0809 2.8461 2.6728 C 0 0 2.7886 1.4526 1.5557 C 0 0 3.2404 0.3009 0.7455 C 0 0 2.4935 -0.6702 0.3106 N 0 0 3.3538 -1.5471 -0.3115 C 0 0 4.6982 -1.0018 -0.2260 C 0 0 4.6799 0.1714 0.4234 C 0 0 3.0177 -2.7228 -0.8671 C 0 0 1.6903 -3.2254 -0.9416 C 0 0 0.6492 -2.3531 -1.1463 N 0 0 -0.5287 -3.0365 -1.2908 C 0 0 -0.2607 -4.3900 -1.1468 C 0 0 1.1556 -4.5069 -0.9430 C 0 0 -1.6956 -2.3169 -1.6329 C 0 0 -2.1477 -1.2399 -0.9721 C 0 0 -1.6789 -0.6054 0.1626 N 0 0 -2.6114 0.3905 0.6591 C 0 0 3 0 0 0 -3.2998 0.8410 -0.6667 C 0 0 2 0 0 0 -3.4069 -0.5085 -1.4367 C 0 0 2 0 0 0 -2.1013 1.4876 1.5864 C 0 0 5.7846 1.1023 0.7804 C 0 0 5.8220 2.3229 -0.1275 C 0 0 5.8850 -1.6907 -0.8129 C 0 0 1.9522 -5.6835 -0.7625 C 0 0 1.7119 -6.9012 -1.2635 C 0 0 -1.2730 -5.4812 -1.2096 C 0 0 2.0319 3.7440 3.3925 C 0 0 -0.9838 3.8061 3.5489 C 0 0 -1.3449 4.9131 3.1870 O 0 0 -1.1432 3.2955 4.7913 O 0 0 -3.2693 2.1777 2.2882 C 0 0 -3.6849 3.4734 1.6267 C 0 0 -4.8970 3.8645 2.1004 O 0 0 -3.0418 4.1202 0.8150 O 0 0 -2.4693 1.8692 -1.4837 C 0 0 -3.3346 2.7530 -2.3845 C 0 0 -3.9331 2.0202 -3.5530 C 0 0 -2.9919 1.7322 -4.4849 O 0 0 -5.1133 1.7180 -3.6558 O 0 0 -3.3799 -0.3565 -2.5201 H 0 0 -4.6849 -1.2718 -1.0834 C 0 0 -4.2889 1.2608 -0.4470 H 0 0 0.3174 0.4440 0.6477 H 0 0 3.5687 2.0386 2.0289 H 0 0 3.7952 -3.3629 -1.2760 H 0 0 0.7464 -1.3498 -1.2318 H 0 0 -2.2659 -2.6898 -2.4806 H 0 0 -0.9991 -1.0676 0.7536 H 0 0 -3.3425 -0.1817 1.2487 H 0 0 6.7519 0.5918 0.7177 H 0 0 5.6945 1.4166 1.8259 H 0 0 4.8985 2.9067 -0.0590 H 0 0 5.9637 2.0321 -1.1740 H 0 0 6.6532 2.9768 0.1554 H 0 0 6.0522 -2.6553 -0.3221 H 0 0 6.8028 -1.1056 -0.7069 H 0 0 5.7393 -1.8649 -1.8844 H 0 0 2.8677 -5.5734 -0.1835 H 0 0 2.4036 -7.7142 -1.0668 H 0 0 0.8541 -7.1226 -1.8865 H 0 0 -1.0754 -6.2443 -0.4505 H 0 0 -1.2641 -5.9523 -2.1974 H 0 0 -2.2834 -5.1005 -1.0272 H 0 0 2.6754 3.1656 4.0637 H 0 0 1.5190 4.4942 4.0018 H 0 0 2.6646 4.2841 2.6803 H 0 0 -1.6070 3.9214 5.3875 H 0 0 -3.0529 2.3629 3.3421 H 0 0 -4.1440 1.5147 2.2904 H 0 0 -5.1857 4.7133 1.7024 H 0 0 -1.7023 1.3632 -2.0829 H 0 0 -1.9260 2.5406 -0.8142 H 0 0 -2.7372 3.5825 -2.7818 H 0 0 -4.1478 3.2134 -1.8115 H 0 0 -3.3720 1.2509 -5.2505 H 0 0 -5.5676 -0.6793 -1.3464 H 0 0 -4.7464 -1.5137 -0.0174 H 0 0 -4.7406 -2.2144 -1.6388 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 59 > 4.34753000000001 > 127.93974 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2659 2.7242 2.7762 C 0 0 -0.8077 1.7217 1.8430 C 0 0 0.3271 1.1116 1.3363 N 0 0 1.4965 1.6042 1.8722 C 0 0 1.0820 2.6679 2.7922 C 0 0 2.7771 1.2530 1.6832 C 0 0 3.2153 0.1250 0.8337 C 0 0 2.4525 -0.8093 0.3488 N 0 0 3.3007 -1.6757 -0.3037 C 0 0 4.6561 -1.1676 -0.1762 C 0 0 4.6563 -0.0260 0.5274 C 0 0 2.9436 -2.8144 -0.9200 C 0 0 1.6064 -3.2839 -1.0213 C 0 0 0.5966 -2.3719 -1.2254 N 0 0 -0.5979 -3.0095 -1.4343 C 0 0 -0.3727 -4.3731 -1.3383 C 0 0 1.0247 -4.5435 -1.0573 C 0 0 -1.7298 -2.2415 -1.7865 C 0 0 -2.1665 -1.1723 -1.1027 C 0 0 -1.7073 -0.5884 0.0630 N 0 0 -2.6231 0.4172 0.5704 C 0 0 3 0 0 0 -3.2679 0.9298 -0.7547 C 0 0 2 0 0 0 -3.3936 -0.3906 -1.5712 C 0 0 2 0 0 0 -2.1064 1.4672 1.5470 C 0 0 5.7773 0.8587 0.9460 C 0 0 5.8610 2.1189 0.0976 C 0 0 5.8348 -1.8600 -0.7751 C 0 0 1.6816 -5.8068 -0.9004 C 0 0 2.7801 -6.0604 -0.1782 C 0 0 -1.3860 -5.4512 -1.5120 C 0 0 2.0389 3.4942 3.5867 C 0 0 -0.9745 3.6937 3.6101 C 0 0 -1.4015 3.4688 4.7304 O 0 0 -1.0412 4.8822 2.9697 O 0 0 -3.2725 2.1605 2.2482 C 0 0 -3.6200 3.5105 1.6607 C 0 0 -4.7621 3.9780 2.2302 O 0 0 -2.9879 4.1300 0.8201 O 0 0 -2.3924 1.9596 -1.5208 C 0 0 -3.2158 2.9038 -2.3995 C 0 0 -3.8520 2.2275 -3.5821 C 0 0 -2.9295 1.9222 -4.5269 O 0 0 -5.0447 1.9788 -3.6840 O 0 0 -3.3370 -0.2047 -2.6483 H 0 0 -4.6998 -1.1283 -1.2721 C 0 0 -4.2498 1.3699 -0.5426 H 0 0 0.3059 0.3777 0.6455 H 0 0 3.5608 1.7868 2.2093 H 0 0 3.7093 -3.4484 -1.3588 H 0 0 0.7290 -1.3705 -1.2793 H 0 0 -2.2896 -2.5705 -2.6590 H 0 0 -1.0574 -1.0908 0.6548 H 0 0 -3.3835 -0.1537 1.1232 H 0 0 6.7324 0.3268 0.8755 H 0 0 5.6764 1.1259 2.0035 H 0 0 4.9515 2.7225 0.1786 H 0 0 6.0139 1.8737 -0.9589 H 0 0 6.7034 2.7370 0.4246 H 0 0 6.7656 -1.3064 -0.6246 H 0 0 5.7045 -1.9780 -1.8560 H 0 0 5.9668 -2.8513 -0.3290 H 0 0 1.2197 -6.6607 -1.3924 H 0 0 3.1735 -7.0708 -0.1268 H 0 0 3.3022 -5.2976 0.3870 H 0 0 -2.4053 -5.0525 -1.5154 H 0 0 -1.3195 -6.1790 -0.6968 H 0 0 -1.2227 -5.9739 -2.4598 H 0 0 2.6375 2.8601 4.2491 H 0 0 1.5321 4.2313 4.2167 H 0 0 2.7147 4.0442 2.9232 H 0 0 -1.4976 5.5633 3.5080 H 0 0 -3.0815 2.2650 3.3182 H 0 0 -4.1737 1.5379 2.1794 H 0 0 -5.0095 4.8590 1.8769 H 0 0 -1.6350 1.4510 -2.1300 H 0 0 -1.8354 2.5863 -0.8200 H 0 0 -2.5810 3.7139 -2.7784 H 0 0 -4.0059 3.3876 -1.8135 H 0 0 -3.3346 1.4751 -5.3003 H 0 0 -5.5598 -0.5028 -1.5338 H 0 0 -4.7924 -1.4037 -0.2166 H 0 0 -4.7690 -2.0500 -1.8599 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 60 > 4.39314 > 127.98535 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4671 2.8315 2.6039 C 0 0 -1.0192 1.7320 1.7925 C 0 0 0.1058 1.1694 1.2148 N 0 0 1.2743 1.8172 1.5491 C 0 0 0.8714 2.9019 2.4491 C 0 0 2.5486 1.5800 1.2052 C 0 0 2.9871 0.4338 0.3805 C 0 0 2.2691 -0.6041 0.0690 N 0 0 3.1140 -1.4417 -0.6240 C 0 0 4.4135 -0.7987 -0.7195 C 0 0 4.3837 0.3949 -0.1091 C 0 0 2.8040 -2.6609 -1.0939 C 0 0 1.5182 -3.2559 -0.9847 C 0 0 0.3995 -2.4711 -1.1256 N 0 0 -0.7330 -3.2407 -1.0909 C 0 0 -0.3512 -4.5591 -0.8895 C 0 0 1.0834 -4.5667 -0.8430 C 0 0 -1.9796 -2.6284 -1.3486 C 0 0 -2.4406 -1.5382 -0.7160 C 0 0 -1.9070 -0.7914 0.3175 N 0 0 -2.8453 0.1859 0.8406 C 0 0 3 0 0 0 -3.7277 0.4645 -0.4114 C 0 0 2 0 0 0 -3.7883 -0.9295 -1.0967 C 0 0 2 0 0 0 -2.3191 1.3769 1.6353 C 0 0 5.4481 1.4172 0.0811 C 0 0 5.2817 2.5997 -0.8621 C 0 0 5.5706 -1.4234 -1.4254 C 0 0 1.9797 -5.6718 -0.6804 C 0 0 1.7800 -6.9326 -1.0830 C 0 0 -1.2802 -5.7169 -0.7640 C 0 0 1.8357 3.8443 3.0899 C 0 0 -1.1438 3.7244 3.5437 C 0 0 -1.4718 4.8747 3.3054 O 0 0 -1.2907 3.0985 4.7339 O 0 0 -3.4660 2.0832 2.3583 C 0 0 -3.8342 3.4255 1.7626 C 0 0 -5.0297 3.8377 2.2604 O 0 0 -3.1685 4.0883 0.9821 O 0 0 -3.2354 1.5613 -1.3873 C 0 0 -1.8687 1.3683 -2.0476 C 0 0 -1.5076 2.5360 -2.9341 C 0 0 -0.2485 2.3803 -3.4185 O 0 0 -2.2235 3.4891 -3.2020 O 0 0 -3.8853 -0.8263 -2.1841 H 0 0 -4.9577 -1.7693 -0.5766 C 0 0 -4.7304 0.7705 -0.0843 H 0 0 0.0758 0.3932 0.5723 H 0 0 3.3333 2.2280 1.5796 H 0 0 3.5726 -3.2635 -1.5711 H 0 0 0.4121 -1.4726 -1.2870 H 0 0 -2.6041 -3.0989 -2.1046 H 0 0 -1.1381 -1.1634 0.8610 H 0 0 -3.4587 -0.3832 1.5562 H 0 0 6.4375 0.9766 -0.0837 H 0 0 5.4595 1.7660 1.1196 H 0 0 4.3294 3.1149 -0.7010 H 0 0 5.3219 2.2780 -1.9084 H 0 0 6.0862 3.3247 -0.7019 H 0 0 5.8675 -2.3539 -0.9303 H 0 0 6.4473 -0.7705 -1.4490 H 0 0 5.3116 -1.6487 -2.4655 H 0 0 2.9386 -5.4621 -0.2094 H 0 0 2.5458 -7.6833 -0.9151 H 0 0 0.8815 -7.2499 -1.5979 H 0 0 -2.2883 -5.3922 -0.4858 H 0 0 -0.9407 -6.4106 0.0114 H 0 0 -1.3497 -6.2539 -1.7150 H 0 0 2.5639 3.2976 3.6984 H 0 0 1.3424 4.5664 3.7473 H 0 0 2.3758 4.4169 2.3283 H 0 0 -1.7201 3.6759 5.4006 H 0 0 -3.2457 2.2048 3.4211 H 0 0 -4.3684 1.4591 2.3226 H 0 0 -5.2869 4.7162 1.9079 H 0 0 -3.2458 2.5260 -0.8759 H 0 0 -3.9875 1.6563 -2.1832 H 0 0 -1.8672 0.4716 -2.6750 H 0 0 -1.0873 1.2833 -1.2900 H 0 0 0.0116 3.1242 -4.0025 H 0 0 -5.9092 -1.2661 -0.7786 H 0 0 -4.8932 -1.9476 0.5020 H 0 0 -4.9876 -2.7456 -1.0726 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 61 > 4.39679000000001 > 127.989 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1479 3.3318 1.7962 C 0 0 -0.4607 2.2342 1.0236 C 0 0 0.5726 1.3251 0.8975 N 0 0 1.7703 1.7882 1.3967 C 0 0 1.4527 3.0712 2.0284 C 0 0 3.0062 1.2714 1.3194 C 0 0 3.2844 0.0146 0.5952 C 0 0 2.4429 -0.9599 0.4274 N 0 0 3.1167 -1.9195 -0.2909 C 0 0 4.4696 -1.4354 -0.5216 C 0 0 4.6240 -0.2156 0.0168 C 0 0 2.6084 -3.0928 -0.7077 C 0 0 1.2768 -3.5485 -0.4712 C 0 0 0.3447 -2.6959 0.0751 N 0 0 -0.8857 -3.2873 0.1713 C 0 0 -0.7570 -4.5833 -0.3052 C 0 0 0.6145 -4.7482 -0.6990 C 0 0 -1.9633 -2.5781 0.7577 C 0 0 -2.2055 -1.2621 0.6274 C 0 0 -1.5695 -0.2832 -0.1025 N 0 0 -2.3117 0.9633 -0.2550 C 0 0 3 0 0 0 -3.7286 0.5327 0.2672 C 0 0 2 0 0 0 -3.4403 -0.6398 1.2453 C 0 0 2 0 0 0 -1.7041 2.1712 0.4796 C 0 0 5.7991 0.6948 0.0633 C 0 0 5.6849 1.8297 -0.9441 C 0 0 5.4897 -2.2248 -1.2722 C 0 0 1.1654 -5.9511 -1.2463 C 0 0 2.3763 -6.4620 -0.9904 C 0 0 -1.8278 -5.6175 -0.3797 C 0 0 2.4444 3.8638 2.8123 C 0 0 -0.5159 4.4845 2.4058 C 0 0 -1.2991 4.4207 3.3388 O 0 0 -0.1270 5.6217 1.7863 O 0 0 -2.6180 3.3922 0.4262 C 0 0 -2.0649 4.4615 -0.4920 C 0 0 -2.7057 5.6384 -0.2713 O 0 0 -1.2011 4.3117 -1.3433 O 0 0 -4.6544 0.0498 -0.8830 C 0 0 -5.2907 1.1821 -1.6929 C 0 0 -4.4033 1.7717 -2.7561 C 0 0 -4.0073 0.8339 -3.6504 O 0 0 -4.1035 2.9548 -2.8328 O 0 0 -4.2802 -1.3449 1.2651 H 0 0 -3.1788 -0.1669 2.6757 C 0 0 -4.2543 1.3256 0.8092 H 0 0 0.5018 0.4804 0.3529 H 0 0 3.8545 1.7917 1.7495 H 0 0 3.2504 -3.7603 -1.2754 H 0 0 0.5431 -1.7518 0.3743 H 0 0 -2.6722 -3.1726 1.3305 H 0 0 -0.8302 -0.5315 -0.7479 H 0 0 -2.3376 1.2173 -1.3178 H 0 0 6.7221 0.1399 -0.1381 H 0 0 5.9214 1.1037 1.0722 H 0 0 4.8108 2.4587 -0.7471 H 0 0 5.6031 1.4442 -1.9661 H 0 0 6.5735 2.4672 -0.8948 H 0 0 6.4311 -1.6816 -1.3927 H 0 0 5.1287 -2.4662 -2.2776 H 0 0 5.7147 -3.1598 -0.7484 H 0 0 0.5165 -6.5333 -1.8975 H 0 0 2.6790 -7.3985 -1.4474 H 0 0 3.0802 -5.9867 -0.3169 H 0 0 -1.5556 -6.4915 0.2207 H 0 0 -1.9747 -5.9394 -1.4157 H 0 0 -2.7867 -5.2428 -0.0098 H 0 0 2.0033 4.7556 3.2671 H 0 0 3.2646 4.1973 2.1680 H 0 0 2.8624 3.2612 3.6257 H 0 0 -0.5533 6.4146 2.1755 H 0 0 -2.8019 3.7871 1.4270 H 0 0 -3.5988 3.1470 0.0100 H 0 0 -2.3800 6.3469 -0.8665 H 0 0 -5.4827 -0.5153 -0.4359 H 0 0 -4.1221 -0.6492 -1.5388 H 0 0 -5.6262 1.9878 -1.0301 H 0 0 -6.1872 0.8097 -2.2039 H 0 0 -3.4422 1.2171 -4.3547 H 0 0 -4.0507 0.3675 3.0674 H 0 0 -2.3144 0.4995 2.7492 H 0 0 -2.9892 -1.0220 3.3340 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 62 > 4.39735 > 127.98956 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6502 3.4489 1.8414 C 0 0 -0.0633 2.4479 1.0251 C 0 0 0.9141 1.5074 0.7603 N 0 0 2.1632 1.8718 1.2106 C 0 0 1.9582 3.1245 1.9414 C 0 0 3.3527 1.2738 1.0433 C 0 0 3.4798 -0.0037 0.3142 C 0 0 2.5602 -0.9178 0.2392 N 0 0 3.1035 -1.9379 -0.5044 C 0 0 4.4578 -1.5498 -0.8686 C 0 0 4.7477 -0.3423 -0.3594 C 0 0 2.4879 -3.0881 -0.8297 C 0 0 1.1603 -3.4535 -0.4530 C 0 0 0.3294 -2.5273 0.1372 N 0 0 -0.9294 -3.0303 0.3331 C 0 0 -0.9098 -4.3536 -0.0833 C 0 0 0.4155 -4.6203 -0.5682 C 0 0 -1.9371 -2.2244 0.9228 C 0 0 -2.0866 -0.8984 0.7564 C 0 0 -1.3806 0.0098 -0.0016 N 0 0 -2.0298 1.3046 -0.1914 C 0 0 3 0 0 0 -3.4884 0.9553 0.2717 C 0 0 2 0 0 0 -3.2950 -0.1745 1.3212 C 0 0 2 0 0 0 -1.3440 2.4679 0.5687 C 0 0 5.9661 0.5018 -0.4708 C 0 0 6.9102 0.2987 0.7050 C 0 0 5.3557 -2.4184 -1.6840 C 0 0 0.8499 -5.8762 -1.1016 C 0 0 2.0524 -6.4413 -0.9361 C 0 0 -2.0430 -5.3212 -0.0391 C 0 0 3.0437 3.7999 2.7113 C 0 0 0.0913 4.5456 2.6358 C 0 0 0.3951 5.7214 2.5188 O 0 0 -0.7845 4.0520 3.5413 O 0 0 -2.2185 3.7137 0.6845 C 0 0 -2.6708 4.2092 -0.6719 C 0 0 -3.8914 4.7952 -0.5771 O 0 0 -2.0247 4.1547 -1.7081 O 0 0 -4.3550 0.4383 -0.9071 C 0 0 -4.7588 1.5420 -1.8805 C 0 0 -5.6862 1.0028 -2.9355 C 0 0 -4.9970 0.3465 -3.9009 O 0 0 -6.9027 1.1226 -2.9233 O 0 0 -4.1776 -0.8252 1.3512 H 0 0 -3.0381 0.3530 2.7321 C 0 0 -4.0255 1.7949 0.7191 H 0 0 0.7650 0.7059 0.1686 H 0 0 4.2624 1.7104 1.4396 H 0 0 3.0322 -3.8113 -1.4304 H 0 0 0.6075 -1.5871 0.3798 H 0 0 -2.6884 -2.7493 1.5091 H 0 0 -0.6824 -0.3177 -0.6570 H 0 0 -2.0046 1.5462 -1.2585 H 0 0 5.6892 1.5594 -0.5452 H 0 0 6.5014 0.2738 -1.3996 H 0 0 7.2507 -0.7408 0.7632 H 0 0 6.4309 0.5524 1.6560 H 0 0 7.7933 0.9359 0.5931 H 0 0 5.5020 -3.3881 -1.1963 H 0 0 6.3464 -1.9756 -1.8226 H 0 0 4.9292 -2.5881 -2.6781 H 0 0 0.1127 -6.4517 -1.6580 H 0 0 2.2606 -7.4134 -1.3715 H 0 0 2.8427 -5.9757 -0.3583 H 0 0 -2.9390 -4.8856 0.4126 H 0 0 -1.7683 -6.2033 0.5485 H 0 0 -2.3048 -5.6454 -1.0515 H 0 0 3.4870 3.1114 3.4388 H 0 0 2.6861 4.6692 3.2699 H 0 0 3.8323 4.1481 2.0360 H 0 0 -1.1693 4.7594 4.1014 H 0 0 -1.7069 4.5744 1.1104 H 0 0 -3.0770 3.5149 1.3318 H 0 0 -4.1949 5.1464 -1.4413 H 0 0 -5.2699 -0.0161 -0.5039 H 0 0 -3.8360 -0.3607 -1.4516 H 0 0 -3.8963 1.9956 -2.3780 H 0 0 -5.2825 2.3488 -1.3554 H 0 0 -5.5918 -0.0174 -4.5908 H 0 0 -3.8721 0.9797 3.0649 H 0 0 -2.1213 0.9448 2.8043 H 0 0 -2.9433 -0.4787 3.4391 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 63 > 4.41065 > 128.00286 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5251 3.0947 2.2707 C 0 0 -0.2014 2.2156 1.3450 C 0 0 0.8072 1.5013 0.7288 N 0 0 2.0566 1.7715 1.2261 C 0 0 1.8543 2.8512 2.1943 C 0 0 3.2231 1.1833 0.9249 C 0 0 3.2447 -0.0017 0.0380 C 0 0 2.3527 -0.9509 0.0374 N 0 0 2.8012 -1.8792 -0.8737 C 0 0 4.0510 -1.3887 -1.4345 C 0 0 4.3745 -0.2060 -0.8875 C 0 0 2.2070 -3.0537 -1.1486 C 0 0 1.0132 -3.4831 -0.5083 C 0 0 -0.0939 -2.6721 -0.5910 N 0 0 -1.1610 -3.2193 0.0820 C 0 0 -0.7594 -4.4682 0.5361 C 0 0 0.6213 -4.6296 0.1650 C 0 0 -2.4031 -2.5282 0.1302 C 0 0 -2.5329 -1.1919 0.1996 C 0 0 -1.5690 -0.2260 0.2719 N 0 0 -1.9898 1.1347 -0.0142 C 0 0 3 0 0 0 -3.5058 0.9344 -0.3600 C 0 0 2 0 0 0 -3.8727 -0.4891 0.1685 C 0 0 2 0 0 0 -1.5324 2.0757 1.1104 C 0 0 5.5401 0.6933 -1.0942 C 0 0 5.1911 1.8924 -1.9633 C 0 0 4.8138 -2.1418 -2.4720 C 0 0 1.4162 -5.7870 0.4495 C 0 0 2.7505 -5.8583 0.5349 C 0 0 -1.5972 -5.4503 1.2818 C 0 0 2.9779 3.5231 2.9066 C 0 0 -0.0178 4.1716 3.0965 C 0 0 -0.4273 5.2382 2.6697 O 0 0 -0.0038 3.7998 4.3963 O 0 0 -2.5974 2.8371 1.8628 C 0 0 -3.0177 4.0739 1.1023 C 0 0 -4.0982 4.6395 1.7000 O 0 0 -2.4780 4.5355 0.1080 O 0 0 -3.7434 0.9985 -1.8891 C 0 0 -3.5977 2.4119 -2.4478 C 0 0 -3.8755 2.4208 -3.9259 C 0 0 -5.1930 2.6189 -4.1743 O 0 0 -3.0332 2.2450 -4.7945 O 0 0 -4.5692 -0.9926 -0.5128 H 0 0 -4.4986 -0.4490 1.5621 C 0 0 -4.1565 1.6901 0.0882 H 0 0 0.6526 0.8298 -0.0068 H 0 0 4.1617 1.5052 1.3605 H 0 0 2.6700 -3.7529 -1.8392 H 0 0 -0.1148 -1.7866 -1.0787 H 0 0 -3.3041 -3.1369 0.1147 H 0 0 -0.6044 -0.4758 0.4357 H 0 0 -1.4661 1.4637 -0.9206 H 0 0 6.3665 0.1481 -1.5633 H 0 0 5.9274 1.0374 -0.1290 H 0 0 4.4103 2.5092 -1.5061 H 0 0 4.8394 1.5752 -2.9510 H 0 0 6.0749 2.5224 -2.1074 H 0 0 5.6989 -1.5979 -2.8143 H 0 0 4.1894 -2.3263 -3.3530 H 0 0 5.1521 -3.1055 -2.0770 H 0 0 0.8747 -6.7104 0.6465 H 0 0 3.2269 -6.8045 0.7718 H 0 0 3.3994 -5.0023 0.3957 H 0 0 -1.0741 -5.8020 2.1771 H 0 0 -1.8210 -6.3144 0.6480 H 0 0 -2.5464 -5.0132 1.6070 H 0 0 3.5136 2.8087 3.5403 H 0 0 2.6340 4.3385 3.5496 H 0 0 3.6862 3.9514 2.1897 H 0 0 -0.3660 4.4987 4.9816 H 0 0 -2.2620 3.1380 2.8571 H 0 0 -3.4708 2.2056 2.0393 H 0 0 -4.3890 5.4503 1.2307 H 0 0 -4.7587 0.6432 -2.1093 H 0 0 -3.0618 0.3166 -2.4141 H 0 0 -2.5891 2.8107 -2.2990 H 0 0 -4.2833 3.1077 -1.9502 H 0 0 -5.3880 2.6143 -5.1356 H 0 0 -5.3983 0.1749 1.5635 H 0 0 -3.8081 -0.0556 2.3149 H 0 0 -4.7900 -1.4556 1.8822 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 64 > 4.43249 > 128.0247 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2200 3.1602 2.0890 C 0 0 -0.8111 1.9744 1.4448 C 0 0 0.2918 1.3201 0.9187 N 0 0 1.4859 1.9488 1.1973 C 0 0 1.1201 3.1612 1.9352 C 0 0 2.7559 1.6130 0.9261 C 0 0 3.1695 0.3561 0.2682 C 0 0 2.4071 -0.6660 0.0169 N 0 0 3.2352 -1.6161 -0.5385 C 0 0 4.5768 -1.0649 -0.6075 C 0 0 4.5892 0.1801 -0.1100 C 0 0 2.8718 -2.8486 -0.9292 C 0 0 1.5454 -3.3517 -0.8551 C 0 0 0.4974 -2.4939 -1.0975 N 0 0 -0.6907 -3.1733 -1.1158 C 0 0 -0.4207 -4.5064 -0.8527 C 0 0 0.9986 -4.6137 -0.6692 C 0 0 -1.8677 -2.4794 -1.4720 C 0 0 -2.2925 -1.3486 -0.8861 C 0 0 -1.7710 -0.6172 0.1631 N 0 0 -2.6879 0.3998 0.6457 C 0 0 3 0 0 0 -3.5046 0.7104 -0.6500 C 0 0 2 0 0 0 -3.5923 -0.6844 -1.3302 C 0 0 2 0 0 0 -2.1167 1.6089 1.3840 C 0 0 5.6982 1.1645 0.0029 C 0 0 6.3710 1.1128 1.3666 C 0 0 5.7373 -1.8249 -1.1571 C 0 0 1.6994 -5.8327 -0.3945 C 0 0 2.8605 -5.9666 0.2589 C 0 0 -1.4149 -5.6141 -0.7899 C 0 0 2.1111 4.1778 2.3985 C 0 0 -0.8762 4.2813 2.7562 C 0 0 -1.2968 5.2768 2.1902 O 0 0 -0.9181 4.0580 4.0884 O 0 0 -3.2452 2.3781 2.0627 C 0 0 -3.6940 1.6728 3.3206 C 0 0 -2.7120 1.6299 4.2529 O 0 0 -4.8105 1.2013 3.4878 O 0 0 -2.8266 1.7620 -1.5616 C 0 0 -3.6950 2.1545 -2.7609 C 0 0 -3.0636 3.2603 -3.5713 C 0 0 -3.8992 3.6382 -4.5729 O 0 0 -1.9629 3.7559 -3.3834 O 0 0 -3.6264 -0.6036 -2.4211 H 0 0 -4.8233 -1.4625 -0.8578 C 0 0 -4.5036 1.0788 -0.3860 H 0 0 0.2344 0.4589 0.3980 H 0 0 3.5599 2.2688 1.2424 H 0 0 3.6240 -3.5302 -1.3167 H 0 0 0.5973 -1.5070 -1.2968 H 0 0 -2.4802 -2.9291 -2.2500 H 0 0 -1.0498 -1.0231 0.7465 H 0 0 -3.3507 -0.1197 1.3514 H 0 0 5.3313 2.1776 -0.1950 H 0 0 6.4523 0.9761 -0.7698 H 0 0 6.8029 0.1241 1.5556 H 0 0 5.6657 1.3352 2.1739 H 0 0 7.1808 1.8480 1.4150 H 0 0 5.8875 -2.7556 -0.5992 H 0 0 6.6719 -1.2599 -1.0941 H 0 0 5.5723 -2.0711 -2.2113 H 0 0 1.2201 -6.7541 -0.7204 H 0 0 3.2818 -6.9542 0.4184 H 0 0 3.4083 -5.1245 0.6648 H 0 0 -2.4419 -5.2357 -0.7668 H 0 0 -1.2642 -6.2164 0.1118 H 0 0 -1.3113 -6.2638 -1.6647 H 0 0 2.8225 3.7298 3.1004 H 0 0 1.6381 5.0204 2.9114 H 0 0 2.6676 4.5878 1.5491 H 0 0 -1.3460 4.7972 4.5707 H 0 0 -4.1093 2.4521 1.3925 H 0 0 -3.0242 3.4119 2.3117 H 0 0 -3.0034 1.1734 5.0710 H 0 0 -1.8524 1.3996 -1.9135 H 0 0 -2.6263 2.6731 -0.9853 H 0 0 -4.6700 2.5073 -2.4063 H 0 0 -3.8451 1.3018 -3.4292 H 0 0 -3.5115 4.3526 -5.1221 H 0 0 -5.7393 -0.9209 -1.1170 H 0 0 -4.8221 -1.6231 0.2255 H 0 0 -4.8728 -2.4459 -1.3380 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 65 > 4.48013 > 128.07234 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2022 2.9070 2.6073 C 0 0 -0.7569 1.8249 1.7765 C 0 0 0.3690 1.2330 1.2302 N 0 0 1.5470 1.8069 1.6544 C 0 0 1.1449 2.9103 2.5322 C 0 0 2.8272 1.4942 1.4052 C 0 0 3.2619 0.3227 0.6147 C 0 0 2.5090 -0.6614 0.2216 N 0 0 3.3580 -1.5490 -0.4018 C 0 0 4.7002 -0.9941 -0.3665 C 0 0 4.6939 0.1877 0.2666 C 0 0 3.0137 -2.7380 -0.9228 C 0 0 1.6879 -3.2493 -0.9475 C 0 0 0.6365 -2.3879 -1.1460 N 0 0 -0.5414 -3.0804 -1.2355 C 0 0 -0.2616 -4.4284 -1.0643 C 0 0 1.1606 -4.5331 -0.8991 C 0 0 -1.7226 -2.3758 -1.5587 C 0 0 -2.1621 -1.2872 -0.9083 C 0 0 -1.6626 -0.6236 0.1962 N 0 0 -2.5879 0.3750 0.7006 C 0 0 3 0 0 0 -3.3223 0.7907 -0.6119 C 0 0 2 0 0 0 -3.4417 -0.5764 -1.3483 C 0 0 2 0 0 0 -2.0588 1.4967 1.5864 C 0 0 5.7939 1.1557 0.5236 C 0 0 6.4204 0.9595 1.8963 C 0 0 5.8791 -1.6874 -0.9636 C 0 0 1.9689 -5.7003 -0.7090 C 0 0 1.7180 -6.9348 -1.1614 C 0 0 -1.2695 -5.5254 -1.0675 C 0 0 2.1124 3.8277 3.2041 C 0 0 -0.8994 3.9009 3.4216 C 0 0 -1.2326 3.7397 4.5839 O 0 0 -1.0751 5.0341 2.7058 O 0 0 -3.2064 2.1730 2.3334 C 0 0 -3.6735 3.4625 1.6954 C 0 0 -4.7914 3.9078 2.3271 O 0 0 -3.1452 4.0569 0.7694 O 0 0 -2.5282 1.8074 -1.4782 C 0 0 -3.4298 2.6602 -2.3734 C 0 0 -4.0591 1.8936 -3.5033 C 0 0 -3.1453 1.5860 -4.4559 O 0 0 -5.2402 1.5829 -3.5617 O 0 0 -3.4501 -0.4487 -2.4352 H 0 0 -4.7015 -1.3414 -0.9381 C 0 0 -4.3073 1.2075 -0.3692 H 0 0 0.3365 0.4537 0.5916 H 0 0 3.6181 2.0918 1.8453 H 0 0 3.7834 -3.3825 -1.3397 H 0 0 0.7255 -1.3868 -1.2608 H 0 0 -2.3165 -2.7721 -2.3791 H 0 0 -0.9605 -1.0673 0.7753 H 0 0 -3.2942 -0.1915 1.3250 H 0 0 5.4277 2.1835 0.4235 H 0 0 6.5747 1.0530 -0.2387 H 0 0 6.8514 -0.0427 1.9939 H 0 0 5.6874 1.0927 2.6983 H 0 0 7.2236 1.6872 2.0507 H 0 0 6.8079 -1.1280 -0.8187 H 0 0 5.7419 -1.8225 -2.0415 H 0 0 6.0222 -2.6710 -0.5036 H 0 0 2.9030 -5.5681 -0.1654 H 0 0 2.4201 -7.7380 -0.9618 H 0 0 0.8407 -7.1804 -1.7469 H 0 0 -1.0485 -6.2634 -0.2903 H 0 0 -1.2830 -6.0270 -2.0401 H 0 0 -2.2770 -5.1441 -0.8715 H 0 0 2.7838 3.2657 3.8618 H 0 0 1.6147 4.5827 3.8200 H 0 0 2.7154 4.3610 2.4617 H 0 0 -1.5271 5.7307 3.2277 H 0 0 -2.9416 2.3570 3.3767 H 0 0 -4.0731 1.5009 2.3741 H 0 0 -5.1144 4.7504 1.9427 H 0 0 -1.7742 1.2948 -2.0883 H 0 0 -1.9723 2.5004 -0.8416 H 0 0 -2.8529 3.4844 -2.8105 H 0 0 -4.2287 3.1281 -1.7866 H 0 0 -3.5459 1.0822 -5.1960 H 0 0 -5.5970 -0.7621 -1.1869 H 0 0 -4.7280 -1.5590 0.1345 H 0 0 -4.7662 -2.2969 -1.4699 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 66 > 4.55322000000001 > 128.14543 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4305 3.3215 1.9294 C 0 0 -0.9919 2.1066 1.3116 C 0 0 0.1288 1.4505 0.8348 N 0 0 1.3036 2.1292 1.0696 C 0 0 0.9102 3.3468 1.7826 C 0 0 2.5736 1.8335 0.7578 C 0 0 2.9946 0.5932 0.0720 C 0 0 2.2501 -0.4455 -0.1675 N 0 0 3.0798 -1.3607 -0.7754 C 0 0 4.4018 -0.7690 -0.8911 C 0 0 4.4020 0.4650 -0.3674 C 0 0 2.7406 -2.5980 -1.1711 C 0 0 1.4403 -3.1578 -1.0489 C 0 0 0.3347 -2.3596 -1.2218 N 0 0 -0.8102 -3.1094 -1.1603 C 0 0 -0.4489 -4.4266 -0.9130 C 0 0 0.9840 -4.4557 -0.8617 C 0 0 -2.0579 -2.4994 -1.4236 C 0 0 -2.4992 -1.3659 -0.8557 C 0 0 -1.9206 -0.5346 0.0846 N 0 0 -2.8454 0.4526 0.6091 C 0 0 3 0 0 0 -3.8432 0.6002 -0.5816 C 0 0 2 0 0 0 -3.8924 -0.8316 -1.1762 C 0 0 2 0 0 0 -2.2929 1.7294 1.2345 C 0 0 5.4852 1.4811 -0.2817 C 0 0 6.1954 1.4491 1.0637 C 0 0 5.5572 -1.4825 -1.5105 C 0 0 1.8613 -5.5687 -0.6537 C 0 0 1.6405 -6.8420 -1.0027 C 0 0 -1.3961 -5.5648 -0.7458 C 0 0 1.8792 4.3840 2.2450 C 0 0 -1.1126 4.4096 2.6265 C 0 0 -1.5132 5.4329 2.0968 O 0 0 -1.1910 4.1250 3.9456 O 0 0 -3.4223 2.5523 1.8498 C 0 0 -3.5932 2.2362 3.3191 C 0 0 -4.5119 3.0732 3.8675 O 0 0 -3.0194 1.3588 3.9468 O 0 0 -3.5395 1.7001 -1.6329 C 0 0 -2.4500 1.4664 -2.6816 C 0 0 -1.0505 1.7628 -2.2237 C 0 0 -0.9092 3.0648 -1.8751 O 0 0 -0.1363 0.9506 -2.2161 O 0 0 -4.0818 -0.8094 -2.2549 H 0 0 -4.9843 -1.6789 -0.5137 C 0 0 -4.8313 0.8529 -0.1732 H 0 0 0.0940 0.5880 0.3151 H 0 0 3.3652 2.5211 1.0347 H 0 0 3.5015 -3.2492 -1.5936 H 0 0 0.3640 -1.3674 -1.4167 H 0 0 -2.7217 -3.0334 -2.1001 H 0 0 -1.1256 -0.8697 0.6146 H 0 0 -3.3819 -0.0579 1.4233 H 0 0 5.0832 2.4832 -0.4684 H 0 0 6.2242 1.3165 -1.0741 H 0 0 6.6610 0.4735 1.2410 H 0 0 5.5062 1.6510 1.8899 H 0 0 6.9842 2.2078 1.0909 H 0 0 5.7626 -2.4182 -0.9797 H 0 0 6.4763 -0.8902 -1.4814 H 0 0 5.3492 -1.7146 -2.5602 H 0 0 2.8240 -5.3566 -0.1913 H 0 0 2.3938 -7.5972 -0.8025 H 0 0 0.7367 -7.1665 -1.5037 H 0 0 -1.0681 -6.2340 0.0557 H 0 0 -1.4726 -6.1359 -1.6762 H 0 0 -2.3995 -5.2154 -0.4811 H 0 0 2.6025 3.9511 2.9441 H 0 0 1.3885 5.2151 2.7603 H 0 0 2.4243 4.8073 1.3948 H 0 0 -1.6313 4.8421 4.4496 H 0 0 -4.3788 2.3373 1.3636 H 0 0 -3.2647 3.6219 1.7068 H 0 0 -4.6489 2.8878 4.8210 H 0 0 -3.3784 2.6584 -1.1266 H 0 0 -4.4729 1.8308 -2.1994 H 0 0 -2.6350 2.1278 -3.5386 H 0 0 -2.4761 0.4536 -3.0920 H 0 0 0.0085 3.2704 -1.5960 H 0 0 -5.9697 -1.2311 -0.6813 H 0 0 -4.8365 -1.7730 0.5675 H 0 0 -5.0052 -2.6897 -0.9352 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 67 > 4.58514 > 128.17735 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6385 3.3604 1.6725 C 0 0 -0.0305 2.3571 0.8307 C 0 0 1.0100 1.5497 0.4098 N 0 0 2.2337 1.9309 0.9054 C 0 0 1.9710 3.1359 1.6955 C 0 0 3.4339 1.3501 0.7648 C 0 0 3.5753 0.0313 0.1122 C 0 0 2.6705 -0.9041 0.1142 N 0 0 3.2614 -1.9892 -0.4897 C 0 0 4.6074 -1.6069 -0.8859 C 0 0 4.8535 -0.3373 -0.5271 C 0 0 2.7045 -3.2046 -0.6222 C 0 0 1.3947 -3.5167 -0.1659 C 0 0 0.3531 -2.6907 -0.5128 N 0 0 -0.8375 -3.1920 -0.0463 C 0 0 -0.5623 -4.3689 0.6375 C 0 0 0.8543 -4.5842 0.5358 C 0 0 -2.0489 -2.5523 -0.4125 C 0 0 -2.2554 -1.2239 -0.4000 C 0 0 -1.4373 -0.2119 0.0301 N 0 0 -1.7816 1.1080 -0.4638 C 0 0 3 0 0 0 -3.2973 0.9295 -0.7973 C 0 0 2 0 0 0 -3.5109 -0.6036 -0.9910 C 0 0 2 0 0 0 -1.3430 2.2158 0.5090 C 0 0 6.0661 0.5102 -0.6754 C 0 0 5.9199 1.5269 -1.7979 C 0 0 5.5316 -2.5412 -1.5921 C 0 0 1.6482 -5.6633 1.0413 C 0 0 1.2603 -6.9326 1.2146 C 0 0 -1.5726 -5.2264 1.3185 C 0 0 3.0364 3.8916 2.4151 C 0 0 0.0485 4.4599 2.4322 C 0 0 0.0590 5.6296 2.0859 O 0 0 -0.4758 3.9865 3.5842 O 0 0 -2.4207 3.1557 1.0091 C 0 0 -3.0692 2.6136 2.2633 C 0 0 -4.0295 3.4720 2.6951 O 0 0 -2.7977 1.5650 2.8288 O 0 0 -3.6826 1.7460 -2.0478 C 0 0 -5.1764 1.7191 -2.3505 C 0 0 -5.4996 2.6617 -3.4772 C 0 0 -5.7855 3.9014 -3.0096 O 0 0 -5.4799 2.3644 -4.6629 O 0 0 -3.5594 -0.8484 -2.0598 H 0 0 -4.7880 -1.0828 -0.2955 C 0 0 -3.9187 1.2550 0.0445 H 0 0 0.8928 0.7607 -0.2072 H 0 0 4.3261 1.7843 1.2008 H 0 0 3.2807 -4.0232 -1.0450 H 0 0 0.4455 -1.8542 -1.0742 H 0 0 -2.8411 -3.2036 -0.7741 H 0 0 -0.5411 -0.4239 0.4484 H 0 0 -1.2387 1.2676 -1.4065 H 0 0 6.9457 -0.1108 -0.8775 H 0 0 6.2843 1.0266 0.2660 H 0 0 5.0880 2.2142 -1.6147 H 0 0 5.7472 1.0319 -2.7595 H 0 0 6.8332 2.1238 -1.8863 H 0 0 5.7732 -3.3997 -0.9565 H 0 0 6.4746 -2.0623 -1.8699 H 0 0 5.0751 -2.9099 -2.5170 H 0 0 2.6869 -5.4401 1.2790 H 0 0 1.9640 -7.6675 1.5926 H 0 0 0.2634 -7.2807 0.9737 H 0 0 -1.1836 -5.6152 2.2647 H 0 0 -1.8522 -6.0682 0.6774 H 0 0 -2.4823 -4.6636 1.5528 H 0 0 3.5408 3.2481 3.1435 H 0 0 2.6401 4.7528 2.9615 H 0 0 3.7825 4.2694 1.7083 H 0 0 -0.8720 4.7021 4.1256 H 0 0 -3.1911 3.3182 0.2523 H 0 0 -2.0305 4.1520 1.2186 H 0 0 -4.4700 3.1458 3.5087 H 0 0 -3.1311 1.3736 -2.9215 H 0 0 -3.3615 2.7871 -1.9201 H 0 0 -5.7685 1.9969 -1.4710 H 0 0 -5.5072 0.7195 -2.6520 H 0 0 -5.9834 4.5286 -3.7373 H 0 0 -5.6662 -0.5416 -0.6589 H 0 0 -4.7318 -0.9374 0.7894 H 0 0 -4.9630 -2.1479 -0.4801 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 68 > 4.60271 > 128.19492 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7435 3.4646 1.5886 C 0 0 0.0195 2.4568 0.7986 C 0 0 1.0272 1.6323 0.3350 N 0 0 2.2817 2.0155 0.7461 C 0 0 2.0736 3.2307 1.5368 C 0 0 3.4678 1.4298 0.5300 C 0 0 3.5572 0.1072 -0.1240 C 0 0 2.6539 -0.8267 -0.0517 N 0 0 3.1898 -1.9095 -0.7085 C 0 0 4.4978 -1.5263 -1.2153 C 0 0 4.7817 -0.2647 -0.8566 C 0 0 2.6168 -3.1201 -0.8070 C 0 0 1.3460 -3.4276 -0.2484 C 0 0 0.2837 -2.5976 -0.5120 N 0 0 -0.8686 -3.0932 0.0468 C 0 0 -0.5453 -4.2719 0.7066 C 0 0 0.8582 -4.4934 0.4936 C 0 0 -2.1035 -2.4489 -0.2212 C 0 0 -2.3009 -1.1191 -0.2167 C 0 0 -1.4439 -0.1043 0.1177 N 0 0 -1.8162 1.2074 -0.3786 C 0 0 3 0 0 0 -3.3532 1.0320 -0.6048 C 0 0 2 0 0 0 -3.6006 -0.5048 -0.7051 C 0 0 2 0 0 0 -1.3087 2.3314 0.5414 C 0 0 5.9563 0.5984 -1.1474 C 0 0 7.0135 0.5110 -0.0569 C 0 0 5.3604 -2.4501 -2.0071 C 0 0 1.6856 -5.5753 0.9348 C 0 0 1.3061 -6.8416 1.1452 C 0 0 -1.5024 -5.1249 1.4656 C 0 0 3.1845 3.9828 2.1890 C 0 0 0.2049 4.5653 2.3843 C 0 0 0.2264 5.7395 2.0550 O 0 0 -0.2820 4.0854 3.5504 O 0 0 -2.3413 3.3136 1.0545 C 0 0 -2.9523 2.8282 2.3497 C 0 0 -3.8738 3.7245 2.7886 O 0 0 -2.6832 1.7921 2.9386 O 0 0 -3.8096 1.7862 -1.8703 C 0 0 -5.3203 1.7613 -2.0778 C 0 0 -5.7071 2.6227 -3.2494 C 0 0 -5.4881 1.9776 -4.4216 O 0 0 -6.1453 3.7607 -3.1649 O 0 0 -3.7627 -0.7978 -1.7499 H 0 0 -4.8051 -0.9316 0.1384 C 0 0 -3.9174 1.4114 0.2538 H 0 0 0.8706 0.8440 -0.2739 H 0 0 4.3905 1.8655 0.8958 H 0 0 3.1499 -3.9377 -1.2847 H 0 0 0.3360 -1.7612 -1.0784 H 0 0 -2.9300 -3.1000 -0.4959 H 0 0 -0.5187 -0.3152 0.4675 H 0 0 -1.3362 1.3466 -1.3579 H 0 0 5.6395 1.6401 -1.2727 H 0 0 6.4077 0.3122 -2.1043 H 0 0 7.3984 -0.5099 0.0384 H 0 0 6.6164 0.8159 0.9166 H 0 0 7.8565 1.1671 -0.2966 H 0 0 5.5919 -3.3525 -1.4314 H 0 0 6.3142 -1.9909 -2.2834 H 0 0 4.8579 -2.7466 -2.9337 H 0 0 2.7422 -5.3577 1.0839 H 0 0 2.0341 -7.5797 1.4655 H 0 0 0.2904 -7.1844 0.9904 H 0 0 -1.0441 -5.5088 2.3823 H 0 0 -1.8294 -5.9697 0.8516 H 0 0 -2.3919 -4.5600 1.7638 H 0 0 3.7385 3.3365 2.8779 H 0 0 2.8255 4.8395 2.7671 H 0 0 3.8806 4.3666 1.4358 H 0 0 -0.6404 4.7994 4.1197 H 0 0 -3.1355 3.4717 0.3211 H 0 0 -1.9170 4.3054 1.2154 H 0 0 -4.2912 3.4358 3.6282 H 0 0 -3.3143 1.3617 -2.7535 H 0 0 -3.4758 2.8297 -1.8176 H 0 0 -5.8415 2.1427 -1.1922 H 0 0 -5.6943 0.7476 -2.2553 H 0 0 -5.7251 2.5326 -5.1948 H 0 0 -5.7093 -0.3944 -0.1626 H 0 0 -4.6383 -0.7349 1.2038 H 0 0 -5.0082 -2.0017 0.0253 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 69 > 4.61999 > 128.2122 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4557 3.2552 2.0257 C 0 0 -1.0141 2.0536 1.3800 C 0 0 0.1088 1.4075 0.8944 N 0 0 1.2823 2.0796 1.1523 C 0 0 0.8855 3.2839 1.8852 C 0 0 2.5546 1.7886 0.8464 C 0 0 2.9812 0.5625 0.1392 C 0 0 2.2304 -0.4553 -0.1623 N 0 0 3.0674 -1.3615 -0.7735 C 0 0 4.4011 -0.7857 -0.8245 C 0 0 4.4014 0.4274 -0.2543 C 0 0 2.7278 -2.5812 -1.2199 C 0 0 1.4235 -3.1414 -1.1488 C 0 0 0.3202 -2.3306 -1.2738 N 0 0 -0.8273 -3.0799 -1.2735 C 0 0 -0.4693 -4.4127 -1.1207 C 0 0 0.9613 -4.4451 -1.0232 C 0 0 -2.0711 -2.4527 -1.5151 C 0 0 -2.5135 -1.3419 -0.9053 C 0 0 -1.9407 -0.5458 0.0677 N 0 0 -2.8669 0.4258 0.6185 C 0 0 3 0 0 0 -3.8558 0.6181 -0.5733 C 0 0 2 0 0 0 -3.9028 -0.7918 -1.2190 C 0 0 2 0 0 0 -2.3148 1.6792 1.2881 C 0 0 5.4974 1.4192 -0.0832 C 0 0 6.1335 1.3350 1.2969 C 0 0 5.5679 -1.4964 -1.4256 C 0 0 1.8298 -5.5745 -0.8698 C 0 0 1.5551 -6.7167 -0.2283 C 0 0 -1.4109 -5.5683 -1.1029 C 0 0 1.8517 4.3170 2.3627 C 0 0 -1.1420 4.3399 2.7239 C 0 0 -1.5494 5.3606 2.1944 O 0 0 -1.2144 4.0564 4.0437 O 0 0 -3.4441 2.4789 1.9324 C 0 0 -3.5903 2.1332 3.3981 C 0 0 -4.4966 2.9616 3.9792 O 0 0 -3.0092 1.2411 3.9977 O 0 0 -3.5424 1.7484 -1.5894 C 0 0 -2.4114 1.5557 -2.6024 C 0 0 -1.0743 2.0405 -2.1166 C 0 0 -0.1281 1.0793 -2.2522 O 0 0 -0.8505 3.1634 -1.6875 O 0 0 -4.0797 -0.7282 -2.2987 H 0 0 -5.0033 -1.6601 -0.5993 C 0 0 -4.8470 0.8597 -0.1655 H 0 0 0.0773 0.5527 0.3626 H 0 0 3.3430 2.4709 1.1440 H 0 0 3.4983 -3.2209 -1.6420 H 0 0 0.3532 -1.3281 -1.4055 H 0 0 -2.7328 -2.9515 -2.2198 H 0 0 -1.1511 -0.9014 0.5923 H 0 0 -3.4108 -0.1097 1.4115 H 0 0 5.1247 2.4340 -0.2621 H 0 0 6.2749 1.2616 -0.8392 H 0 0 6.5673 0.3443 1.4715 H 0 0 5.4057 1.5308 2.0909 H 0 0 6.9361 2.0743 1.3870 H 0 0 5.7387 -2.4534 -0.9212 H 0 0 6.4946 -0.9212 -1.3426 H 0 0 5.3952 -1.6885 -2.4896 H 0 0 2.8299 -5.4919 -1.2910 H 0 0 2.3058 -7.4983 -0.1694 H 0 0 0.6079 -6.9027 0.2627 H 0 0 -2.3913 -5.2995 -1.5083 H 0 0 -1.5604 -5.9198 -0.0773 H 0 0 -1.0268 -6.3946 -1.7094 H 0 0 2.5758 3.8770 3.0565 H 0 0 1.3582 5.1403 2.8878 H 0 0 2.3966 4.7532 1.5188 H 0 0 -1.6544 4.7735 4.5481 H 0 0 -4.4053 2.2612 1.4568 H 0 0 -3.2998 3.5523 1.8059 H 0 0 -4.6153 2.7590 4.9317 H 0 0 -3.4175 2.6982 -1.0565 H 0 0 -4.4596 1.8722 -2.1834 H 0 0 -2.6293 2.1553 -3.4960 H 0 0 -2.3361 0.5257 -2.9588 H 0 0 0.7530 1.3882 -1.9518 H 0 0 -5.9864 -1.2050 -0.7607 H 0 0 -4.8666 -1.7943 0.4791 H 0 0 -5.0214 -2.6551 -1.0576 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 70 > 4.64176000000001 > 128.23397 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2220 3.1697 1.8833 C 0 0 -0.7589 1.9588 1.2405 C 0 0 0.3783 1.2785 0.8427 N 0 0 1.5465 1.9014 1.2233 C 0 0 1.1265 3.1479 1.8713 C 0 0 2.8306 1.5351 1.0983 C 0 0 3.2830 0.2490 0.5246 C 0 0 2.5235 -0.7410 0.1604 N 0 0 3.3827 -1.7269 -0.2698 C 0 0 4.7433 -1.2337 -0.1353 C 0 0 4.7355 0.0089 0.3679 C 0 0 3.0338 -2.9442 -0.7165 C 0 0 1.6981 -3.4160 -0.8341 C 0 0 0.6893 -2.5275 -1.1321 N 0 0 -0.4949 -3.1878 -1.3300 C 0 0 -0.2630 -4.5404 -1.1378 C 0 0 1.1231 -4.6792 -0.7997 C 0 0 -1.6319 -2.4656 -1.7560 C 0 0 -2.0967 -1.3472 -1.1768 C 0 0 -1.6495 -0.6330 -0.0832 N 0 0 -2.5915 0.3827 0.3504 C 0 0 3 0 0 0 -3.3366 0.6995 -0.9881 C 0 0 2 0 0 0 -3.3716 -0.6848 -1.6893 C 0 0 2 0 0 0 -2.0583 1.5989 1.0972 C 0 0 5.8550 0.9429 0.6637 C 0 0 6.2520 0.9149 2.1329 C 0 0 5.9378 -2.0469 -0.5090 C 0 0 1.7797 -5.9232 -0.5312 C 0 0 2.8149 -6.1224 0.2943 C 0 0 -1.2618 -5.6378 -1.2700 C 0 0 2.0804 4.1795 2.3766 C 0 0 -0.9356 4.3382 2.3941 C 0 0 -1.1490 4.5659 3.5731 O 0 0 -1.2696 5.1487 1.3641 O 0 0 -3.2160 2.3948 1.6945 C 0 0 -3.3500 2.2371 3.1933 C 0 0 -2.9793 1.0100 3.6301 O 0 0 -3.8093 3.1013 3.9290 O 0 0 -2.6203 1.7712 -1.8508 C 0 0 -3.3872 2.1749 -3.1114 C 0 0 -4.7239 2.7967 -2.8034 C 0 0 -4.5804 3.9966 -2.1900 O 0 0 -5.8045 2.2924 -3.0736 O 0 0 -3.3427 -0.5900 -2.7790 H 0 0 -4.6221 -1.4775 -1.2991 C 0 0 -4.3516 1.0512 -0.7682 H 0 0 0.3615 0.3929 0.3625 H 0 0 3.6086 2.1917 1.4720 H 0 0 3.8136 -3.6476 -0.9966 H 0 0 0.8170 -1.5312 -1.2500 H 0 0 -2.1947 -2.8954 -2.5818 H 0 0 -0.9700 -1.0487 0.5416 H 0 0 -3.2917 -0.1272 1.0277 H 0 0 5.5868 1.9635 0.3686 H 0 0 6.7325 0.6903 0.0580 H 0 0 6.5823 -0.0852 2.4337 H 0 0 5.4211 1.2061 2.7832 H 0 0 7.0783 1.6100 2.3129 H 0 0 5.9617 -2.9822 0.0604 H 0 0 6.8777 -1.5256 -0.3064 H 0 0 5.9209 -2.2894 -1.5768 H 0 0 1.3699 -6.8065 -1.0178 H 0 0 3.2162 -7.1218 0.4295 H 0 0 3.2738 -5.3218 0.8629 H 0 0 -2.2854 -5.2521 -1.3108 H 0 0 -1.2013 -6.3212 -0.4169 H 0 0 -1.0762 -6.2076 -2.1861 H 0 0 2.7121 3.7647 3.1693 H 0 0 1.5703 5.0532 2.7931 H 0 0 2.7253 4.5375 1.5672 H 0 0 -1.7356 5.9561 1.6696 H 0 0 -4.1764 2.0761 1.2731 H 0 0 -3.1350 3.4532 1.4395 H 0 0 -3.1037 0.9142 4.5984 H 0 0 -1.6261 1.4142 -2.1458 H 0 0 -2.4615 2.6767 -1.2549 H 0 0 -3.5496 1.3215 -3.7767 H 0 0 -2.8041 2.9016 -3.6897 H 0 0 -5.4470 4.4084 -1.9861 H 0 0 -5.5261 -0.9402 -1.6058 H 0 0 -4.6826 -1.6500 -0.2191 H 0 0 -4.6353 -2.4558 -1.7923 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 71 > 4.65071 > 128.24292 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4410 3.1131 1.9539 C 0 0 -0.2038 2.1558 1.0442 C 0 0 0.8618 1.4468 0.5249 N 0 0 2.0722 1.7925 1.0695 C 0 0 1.7805 2.9181 1.9594 C 0 0 3.2733 1.2323 0.8672 C 0 0 3.3897 -0.0065 0.0643 C 0 0 2.5264 -0.9819 0.0631 N 0 0 3.0704 -1.9565 -0.7420 C 0 0 4.3437 -1.4633 -1.2445 C 0 0 4.5907 -0.2359 -0.7602 C 0 0 2.5383 -3.1704 -0.9683 C 0 0 1.3170 -3.6009 -0.3822 C 0 0 0.1912 -2.8344 -0.5535 N 0 0 -0.8772 -3.3750 0.1224 C 0 0 -0.4528 -4.5837 0.6650 C 0 0 0.9334 -4.7351 0.3160 C 0 0 -2.1421 -2.7224 0.1050 C 0 0 -2.3251 -1.3916 0.0505 C 0 0 -1.4034 -0.3824 0.0304 N 0 0 -1.8870 0.9375 -0.3431 C 0 0 3 0 0 0 -3.3803 0.6251 -0.7151 C 0 0 2 0 0 0 -3.6937 -0.7505 -0.0428 C 0 0 2 0 0 0 -1.5149 1.9596 0.7434 C 0 0 5.7428 0.6851 -0.9441 C 0 0 5.4268 1.8088 -1.9200 C 0 0 5.2035 -2.2578 -2.1689 C 0 0 1.8396 -5.7993 0.6265 C 0 0 1.5324 -7.0910 0.7959 C 0 0 -1.2953 -5.5119 1.4715 C 0 0 2.8390 3.6736 2.6878 C 0 0 -0.1817 4.2098 2.6928 C 0 0 -0.5863 5.2457 2.1922 O 0 0 -0.2430 3.8971 4.0069 O 0 0 -2.6394 2.7447 1.3755 C 0 0 -3.0126 3.9287 0.5147 C 0 0 -4.1920 4.4547 0.9345 O 0 0 -2.3584 4.3890 -0.4092 O 0 0 -3.5518 0.4950 -2.2538 C 0 0 -3.5227 1.8355 -2.9926 C 0 0 -4.7264 2.7034 -2.7226 C 0 0 -5.8872 2.0365 -2.9293 O 0 0 -4.6712 3.8842 -2.4087 O 0 0 -4.3700 -1.3465 -0.6675 H 0 0 -4.3237 -0.5993 1.3415 C 0 0 -4.0830 1.3896 -0.3748 H 0 0 0.7751 0.7435 -0.1914 H 0 0 4.1733 1.6170 1.3326 H 0 0 3.0794 -3.9015 -1.5624 H 0 0 0.1621 -1.9785 -1.0908 H 0 0 -3.0211 -3.3619 0.1460 H 0 0 -0.4324 -0.5735 0.2286 H 0 0 -1.3579 1.2524 -1.2518 H 0 0 6.6168 0.1358 -1.3111 H 0 0 6.0464 1.1070 0.0204 H 0 0 4.6001 2.4320 -1.5639 H 0 0 5.1552 1.4127 -2.9044 H 0 0 6.3022 2.4540 -2.0464 H 0 0 5.5432 -3.1789 -1.6838 H 0 0 6.0931 -1.7063 -2.4863 H 0 0 4.6504 -2.5245 -3.0759 H 0 0 2.8951 -5.5421 0.6993 H 0 0 2.3161 -7.8103 1.0123 H 0 0 0.5224 -7.4719 0.7075 H 0 0 -0.7299 -5.9253 2.3125 H 0 0 -1.6555 -6.3358 0.8479 H 0 0 -2.1668 -5.0009 1.8931 H 0 0 3.3653 3.0186 3.3898 H 0 0 2.4318 4.5111 3.2620 H 0 0 3.5694 4.0873 1.9845 H 0 0 -0.6579 4.6127 4.5343 H 0 0 -2.3817 3.1067 2.3724 H 0 0 -3.5171 2.1132 1.5258 H 0 0 -4.4519 5.2351 0.4000 H 0 0 -4.4998 -0.0120 -2.4716 H 0 0 -2.7610 -0.1472 -2.6619 H 0 0 -3.4853 1.6616 -4.0743 H 0 0 -2.6252 2.4048 -2.7303 H 0 0 -6.6695 2.6090 -2.7792 H 0 0 -5.2419 -0.0053 1.2853 H 0 0 -3.6476 -0.1201 2.0569 H 0 0 -4.5873 -1.5804 1.7525 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 72 > 4.65718000000001 > 128.24939 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4141 2.8613 2.4847 C 0 0 -1.0000 1.7470 1.7183 C 0 0 0.0956 1.1915 1.0805 N 0 0 1.2736 1.8582 1.3363 C 0 0 0.9116 2.9464 2.2491 C 0 0 2.5274 1.6352 0.9155 C 0 0 2.9267 0.4879 0.0738 C 0 0 2.2155 -0.5749 -0.1582 N 0 0 3.0174 -1.3959 -0.9193 C 0 0 4.2817 -0.7167 -1.1416 C 0 0 4.2767 0.4772 -0.5313 C 0 0 2.6948 -2.6250 -1.3537 C 0 0 1.4383 -3.2425 -1.1141 C 0 0 0.3002 -2.4774 -1.2228 N 0 0 -0.8201 -3.2549 -1.0953 C 0 0 -0.4083 -4.5582 -0.8703 C 0 0 1.0278 -4.5442 -0.8648 C 0 0 -2.0831 -2.6605 -1.3086 C 0 0 -2.5229 -1.5657 -0.6683 C 0 0 -1.9454 -0.8057 0.3318 N 0 0 -2.8624 0.1723 0.8891 C 0 0 3 0 0 0 -3.8063 0.4327 -0.3213 C 0 0 2 0 0 0 -3.8896 -0.9671 -0.9923 C 0 0 2 0 0 0 -2.3029 1.3765 1.6409 C 0 0 5.3031 1.5529 -0.4947 C 0 0 6.1944 1.4524 0.7344 C 0 0 5.3908 -1.3142 -1.9411 C 0 0 1.8592 -5.6962 -0.6814 C 0 0 3.1069 -5.7227 -0.1961 C 0 0 -1.2895 -5.7454 -0.6877 C 0 0 1.9011 3.9061 2.8225 C 0 0 -1.0446 3.7553 3.4553 C 0 0 -1.3940 4.9015 3.2284 O 0 0 -1.1202 3.1365 4.6557 O 0 0 -3.4141 2.0803 2.4197 C 0 0 -3.8253 3.4151 1.8350 C 0 0 -4.9943 3.8225 2.3960 O 0 0 -3.2101 4.0765 1.0131 O 0 0 -3.3661 1.5260 -1.3243 C 0 0 -2.0449 1.3249 -2.0612 C 0 0 -1.7281 2.5353 -2.8982 C 0 0 -1.0547 3.4641 -2.1755 O 0 0 -2.0543 2.6806 -4.0674 O 0 0 -4.0360 -0.8734 -2.0750 H 0 0 -5.0301 -1.8080 -0.4133 C 0 0 -4.7940 0.7352 0.0515 H 0 0 0.0370 0.4064 0.4509 H 0 0 3.3270 2.2954 1.2334 H 0 0 3.4248 -3.2113 -1.9052 H 0 0 0.2908 -1.4878 -1.4326 H 0 0 -2.7349 -3.1453 -2.0315 H 0 0 -1.1462 -1.1645 0.8393 H 0 0 -3.4365 -0.3913 1.6405 H 0 0 4.8238 2.5377 -0.5283 H 0 0 5.9316 1.5072 -1.3915 H 0 0 6.7351 0.5000 0.7532 H 0 0 5.6165 1.5324 1.6607 H 0 0 6.9347 2.2590 0.7294 H 0 0 5.7096 -2.2677 -1.5068 H 0 0 6.2722 -0.6674 -1.9770 H 0 0 5.0704 -1.4904 -2.9732 H 0 0 1.4186 -6.6597 -0.9308 H 0 0 3.6272 -6.6694 -0.0908 H 0 0 3.6339 -4.8312 0.1228 H 0 0 -0.9914 -6.3137 0.1993 H 0 0 -1.2244 -6.4029 -1.5606 H 0 0 -2.3372 -5.4568 -0.5579 H 0 0 2.6709 3.3736 3.3909 H 0 0 1.4391 4.6285 3.5018 H 0 0 2.3876 4.4776 2.0250 H 0 0 -1.5176 3.7151 5.3410 H 0 0 -3.1368 2.2113 3.4680 H 0 0 -4.3124 1.4496 2.4375 H 0 0 -5.2776 4.6959 2.0508 H 0 0 -3.3455 2.4915 -0.8152 H 0 0 -4.1604 1.6259 -2.0774 H 0 0 -2.0858 0.4620 -2.7344 H 0 0 -1.2069 1.1556 -1.3819 H 0 0 -0.8546 4.2647 -2.7057 H 0 0 -5.9929 -1.3143 -0.5828 H 0 0 -4.9201 -1.9706 0.6641 H 0 0 -5.0731 -2.7912 -0.8942 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 73 > 4.68720999999999 > 128.27942 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2523 2.7972 2.8519 C 0 0 -0.8580 1.7993 1.9516 C 0 0 0.2347 1.2663 1.2900 N 0 0 1.4296 1.8500 1.6488 C 0 0 1.0828 2.8485 2.6644 C 0 0 2.6863 1.6186 1.2415 C 0 0 3.0676 0.5492 0.2952 C 0 0 2.3199 -0.4467 -0.0769 N 0 0 3.1175 -1.2234 -0.8874 C 0 0 4.4188 -0.5860 -0.9892 C 0 0 4.4402 0.5369 -0.2567 C 0 0 2.7636 -2.3880 -1.4550 C 0 0 1.4735 -2.9694 -1.3291 C 0 0 0.3680 -2.1561 -1.3812 N 0 0 -0.7795 -2.9024 -1.3433 C 0 0 -0.4194 -4.2387 -1.2434 C 0 0 1.0166 -4.2749 -1.2120 C 0 0 -2.0169 -2.2446 -1.5215 C 0 0 -2.4313 -1.1931 -0.7969 C 0 0 -1.8519 -0.5485 0.2790 N 0 0 -2.7528 0.3946 0.9168 C 0 0 3 0 0 0 -3.6773 0.7924 -0.2716 C 0 0 2 0 0 0 -3.7704 -0.5243 -1.0904 C 0 0 2 0 0 0 -2.1721 1.4983 1.7965 C 0 0 5.5106 1.5524 -0.0681 C 0 0 6.3443 1.2817 1.1756 C 0 0 5.5339 -1.1492 -1.8051 C 0 0 1.8926 -5.4047 -1.1228 C 0 0 1.6391 -6.5714 -0.5175 C 0 0 -1.3649 -5.3900 -1.2164 C 0 0 2.0925 3.6913 3.3711 C 0 0 -0.8745 3.5968 3.9069 C 0 0 -1.1487 4.7820 3.8185 O 0 0 -1.0359 2.8362 5.0136 O 0 0 -3.2788 2.1736 2.6060 C 0 0 -3.5730 3.5972 2.1816 C 0 0 -4.7073 4.0328 2.7904 O 0 0 -2.9026 4.2938 1.4352 O 0 0 -3.2472 2.0001 -1.1402 C 0 0 -1.8646 2.0025 -1.7930 C 0 0 -1.8180 1.3430 -3.1499 C 0 0 -2.5399 2.0097 -4.0847 O 0 0 -1.1725 0.3335 -3.3996 O 0 0 -3.8855 -0.3148 -2.1599 H 0 0 -4.9479 -1.3905 -0.6332 C 0 0 -4.6682 1.0515 0.1262 H 0 0 0.1649 0.5600 0.5741 H 0 0 3.5007 2.2058 1.6517 H 0 0 3.4946 -2.9514 -2.0286 H 0 0 0.3969 -1.1509 -1.4914 H 0 0 -2.6693 -2.6368 -2.2980 H 0 0 -1.0787 -0.9844 0.7663 H 0 0 -3.3524 -0.2244 1.6025 H 0 0 5.0767 2.5571 -0.0149 H 0 0 6.1734 1.5705 -0.9408 H 0 0 7.1181 2.0486 1.2840 H 0 0 5.7322 1.2913 2.0831 H 0 0 6.8424 0.3081 1.1128 H 0 0 6.4422 -0.5429 -1.7418 H 0 0 5.7948 -2.1553 -1.4599 H 0 0 5.2493 -1.2050 -2.8610 H 0 0 2.8824 -5.2995 -1.5633 H 0 0 2.3948 -7.3505 -0.5051 H 0 0 0.7058 -6.7814 -0.0101 H 0 0 -1.0091 -6.2042 -1.8555 H 0 0 -1.4773 -5.7646 -0.1942 H 0 0 -2.3580 -5.1062 -1.5790 H 0 0 1.6395 4.3525 4.1157 H 0 0 2.8203 3.0636 3.8960 H 0 0 2.6284 4.3266 2.6581 H 0 0 -1.4291 3.3460 5.7537 H 0 0 -3.0487 2.1497 3.6737 H 0 0 -4.2155 1.6118 2.4988 H 0 0 -4.9163 4.9601 2.5482 H 0 0 -4.0177 2.1409 -1.9091 H 0 0 -3.3100 2.8940 -0.5161 H 0 0 -1.5364 3.0394 -1.9430 H 0 0 -1.1020 1.5489 -1.1586 H 0 0 -2.9825 2.8254 -3.7673 H 0 0 -5.8934 -0.8568 -0.7769 H 0 0 -5.0005 -2.3179 -1.2138 H 0 0 -4.8732 -1.6648 0.4246 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 74 > 4.71180000000001 > 128.30401 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3194 3.2702 1.9565 C 0 0 -0.8948 2.0689 1.3294 C 0 0 0.2157 1.4040 0.8373 N 0 0 1.4034 2.0458 1.1154 C 0 0 1.0233 3.2689 1.8288 C 0 0 2.6770 1.7124 0.8578 C 0 0 3.0951 0.4446 0.2238 C 0 0 2.3469 -0.6019 0.0408 N 0 0 3.1743 -1.5553 -0.5101 C 0 0 4.4992 -0.9787 -0.6542 C 0 0 4.5021 0.2850 -0.2054 C 0 0 2.8177 -2.8085 -0.8359 C 0 0 1.4974 -3.3122 -0.6925 C 0 0 0.4459 -2.4926 -1.0312 N 0 0 -0.7412 -3.1694 -0.9527 C 0 0 -0.4665 -4.4610 -0.5356 C 0 0 0.9562 -4.5440 -0.3536 C 0 0 -1.9170 -2.5115 -1.3745 C 0 0 -2.3544 -1.3520 -0.8583 C 0 0 -1.8554 -0.5740 0.1675 N 0 0 -2.7716 0.4770 0.5692 C 0 0 3 0 0 0 -3.5423 0.7317 -0.7659 C 0 0 2 0 0 0 -3.6315 -0.6967 -1.3741 C 0 0 2 0 0 0 -2.2005 1.7093 1.2591 C 0 0 5.5863 1.3031 -0.1824 C 0 0 6.3225 1.3258 1.1488 C 0 0 5.6511 -1.7325 -1.2295 C 0 0 1.6642 -5.7181 0.0617 C 0 0 2.8438 -5.7691 0.6935 C 0 0 -1.4584 -5.5528 -0.3273 C 0 0 2.0043 4.2876 2.3070 C 0 0 -0.9957 4.3769 2.6291 C 0 0 -1.1937 4.4457 3.8305 O 0 0 -1.3237 5.3253 1.7225 O 0 0 -3.3266 2.5252 1.8871 C 0 0 -3.4795 2.3234 3.3798 C 0 0 -3.0127 1.1278 3.8095 O 0 0 -4.0234 3.1351 4.1182 O 0 0 -2.8150 1.7228 -1.7062 C 0 0 -3.6259 2.0602 -2.9559 C 0 0 -2.9108 3.1004 -3.7751 C 0 0 -3.2417 4.3517 -3.3726 O 0 0 -2.1121 2.8568 -4.6681 O 0 0 -3.6334 -0.6723 -2.4683 H 0 0 -4.8854 -1.4342 -0.8978 C 0 0 -4.5422 1.1316 -0.5559 H 0 0 0.1666 0.5329 0.3320 H 0 0 3.4777 2.3766 1.1653 H 0 0 3.5625 -3.5004 -1.2192 H 0 0 0.5411 -1.5368 -1.3483 H 0 0 -2.5042 -3.0027 -2.1465 H 0 0 -1.1418 -0.9456 0.7825 H 0 0 -3.4648 0.0091 1.2831 H 0 0 5.1797 2.2970 -0.4010 H 0 0 6.3087 1.1049 -0.9825 H 0 0 6.7945 0.3591 1.3553 H 0 0 5.6488 1.5585 1.9796 H 0 0 7.1095 2.0866 1.1305 H 0 0 5.8519 -2.6360 -0.6441 H 0 0 6.5724 -1.1425 -1.2351 H 0 0 5.4423 -2.0258 -2.2636 H 0 0 1.1766 -6.6729 -0.1255 H 0 0 3.2692 -6.7289 0.9696 H 0 0 3.4042 -4.8834 0.9683 H 0 0 -1.3234 -6.0126 0.6571 H 0 0 -1.3372 -6.3261 -1.0927 H 0 0 -2.4869 -5.1821 -0.3804 H 0 0 2.7060 3.8419 3.0198 H 0 0 1.5207 5.1290 2.8121 H 0 0 2.5728 4.6984 1.4661 H 0 0 -1.7670 6.0934 2.1415 H 0 0 -4.2936 2.2621 1.4429 H 0 0 -3.2017 3.5888 1.6752 H 0 0 -3.1482 1.0075 4.7735 H 0 0 -1.8327 1.3314 -1.9998 H 0 0 -2.6224 2.6609 -1.1721 H 0 0 -4.6227 2.4339 -2.6946 H 0 0 -3.7796 1.1865 -3.5968 H 0 0 -2.7692 5.0386 -3.8896 H 0 0 -5.7865 -0.8967 -1.2118 H 0 0 -4.9173 -1.5375 0.1919 H 0 0 -4.9339 -2.4406 -1.3275 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 75 > 4.75333000000001 > 128.34554 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4086 3.1518 1.9061 C 0 0 -0.2406 2.1826 1.0121 C 0 0 0.8257 1.4907 0.4711 N 0 0 2.0418 1.8567 0.9901 C 0 0 1.7500 2.9761 1.8877 C 0 0 3.2483 1.3174 0.7642 C 0 0 3.3735 0.0755 -0.0322 C 0 0 2.5217 -0.9103 -0.0232 N 0 0 3.0698 -1.8802 -0.8314 C 0 0 4.3287 -1.3703 -1.3517 C 0 0 4.5741 -0.1462 -0.8587 C 0 0 2.5530 -3.1023 -1.0490 C 0 0 1.3502 -3.5538 -0.4413 C 0 0 0.2078 -2.8076 -0.5914 N 0 0 -0.8370 -3.3659 0.1065 C 0 0 -0.3816 -4.5670 0.6406 C 0 0 1.0003 -4.6941 0.2651 C 0 0 -2.1125 -2.7352 0.1154 C 0 0 -2.3202 -1.4077 0.0683 C 0 0 -1.4184 -0.3811 0.0314 N 0 0 -1.9344 0.9294 -0.3324 C 0 0 3 0 0 0 -3.4310 0.5910 -0.6673 C 0 0 2 0 0 0 -3.7019 -0.7929 0.0064 C 0 0 2 0 0 0 -1.5546 1.9621 0.7420 C 0 0 5.6905 0.8046 -1.0994 C 0 0 6.8001 0.6584 -0.0689 C 0 0 5.1904 -2.1522 -2.2847 C 0 0 1.9312 -5.7411 0.5616 C 0 0 1.6497 -7.0372 0.7423 C 0 0 -1.1916 -5.5099 1.4634 C 0 0 2.8085 3.7415 2.6057 C 0 0 -0.2060 4.2301 2.6766 C 0 0 -0.3749 4.2139 3.8846 O 0 0 -0.5205 5.2547 1.8536 O 0 0 -2.6788 2.7256 1.4008 C 0 0 -3.1229 3.8821 0.5360 C 0 0 -4.3016 4.3774 0.9940 O 0 0 -2.5216 4.3454 -0.4218 O 0 0 -3.6411 0.4661 -2.2017 C 0 0 -3.6642 1.8111 -2.9336 C 0 0 -4.8701 2.6626 -2.6195 C 0 0 -6.0247 1.9587 -2.6971 O 0 0 -4.8257 3.8620 -2.3834 O 0 0 -4.3795 -1.4006 -0.6054 H 0 0 -4.3041 -0.6581 1.4046 C 0 0 -4.1385 1.3397 -0.3029 H 0 0 0.7349 0.7837 -0.2408 H 0 0 4.1502 1.7199 1.2104 H 0 0 3.0962 -3.8248 -1.6518 H 0 0 0.1527 -1.9524 -1.1280 H 0 0 -2.9793 -3.3899 0.1728 H 0 0 -0.4394 -0.5554 0.2039 H 0 0 -1.4342 1.2509 -1.2548 H 0 0 5.3167 1.8348 -1.0971 H 0 0 6.1116 0.6475 -2.0991 H 0 0 7.2330 -0.3475 -0.0937 H 0 0 6.4355 0.8459 0.9461 H 0 0 7.6023 1.3742 -0.2757 H 0 0 5.4987 -3.0974 -1.8251 H 0 0 6.1028 -1.6130 -2.5558 H 0 0 4.6516 -2.3739 -3.2119 H 0 0 2.9831 -5.4651 0.6137 H 0 0 2.4495 -7.7418 0.9478 H 0 0 0.6451 -7.4358 0.6746 H 0 0 -0.6035 -5.9101 2.2950 H 0 0 -1.5469 -6.3418 0.8475 H 0 0 -2.0654 -5.0154 1.8996 H 0 0 3.3646 3.0865 3.2843 H 0 0 2.3965 4.5591 3.2047 H 0 0 3.5128 4.1833 1.8931 H 0 0 -0.9275 6.0034 2.3392 H 0 0 -2.3969 3.1146 2.3805 H 0 0 -3.5297 2.0694 1.5941 H 0 0 -4.6121 5.1351 0.4541 H 0 0 -4.5823 -0.0625 -2.3969 H 0 0 -2.8471 -0.1551 -2.6356 H 0 0 -3.6645 1.6416 -4.0166 H 0 0 -2.7661 2.3921 -2.6998 H 0 0 -6.8086 2.5213 -2.5201 H 0 0 -5.2386 -0.0886 1.3694 H 0 0 -3.6247 -0.1609 2.1043 H 0 0 -4.5327 -1.6455 1.8213 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 76 > 4.77808999999999 > 128.3703 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4911 3.1913 2.1338 C 0 0 -0.2377 2.2537 1.2700 C 0 0 0.7720 1.5783 0.6127 N 0 0 2.0306 1.9218 1.0366 C 0 0 1.8248 3.0091 1.9959 C 0 0 3.2088 1.3891 0.6825 C 0 0 3.2472 0.1849 -0.1773 C 0 0 2.4013 -0.8039 -0.1204 N 0 0 2.8525 -1.7292 -1.0339 C 0 0 4.0427 -1.1860 -1.6706 C 0 0 4.3460 0.0109 -1.1440 C 0 0 2.3080 -2.9392 -1.2511 C 0 0 1.1733 -3.4089 -0.5354 C 0 0 0.0130 -2.6777 -0.5861 N 0 0 -0.9615 -3.2512 0.1965 C 0 0 -0.4449 -4.4417 0.6957 C 0 0 0.9041 -4.5485 0.2070 C 0 0 -2.2389 -2.6338 0.3022 C 0 0 -2.4412 -1.3052 0.3444 C 0 0 -1.5279 -0.2882 0.3375 N 0 0 -2.0365 1.0404 0.0446 C 0 0 3 0 0 0 -3.5564 0.7517 -0.2108 C 0 0 2 0 0 0 -3.8170 -0.6757 0.3693 C 0 0 2 0 0 0 -1.5698 2.0340 1.1185 C 0 0 5.4261 0.9812 -1.4603 C 0 0 6.6406 0.7989 -0.5626 C 0 0 4.7838 -1.9081 -2.7446 C 0 0 1.8767 -5.5761 0.4295 C 0 0 1.6408 -6.8691 0.6821 C 0 0 -1.1702 -5.3892 1.5889 C 0 0 2.9487 3.7426 2.6441 C 0 0 -0.0515 4.2558 2.9750 C 0 0 -0.0727 4.2386 4.1944 O 0 0 -0.4880 5.2711 2.1970 O 0 0 -2.6320 2.7463 1.9207 C 0 0 -3.1950 3.9236 1.1579 C 0 0 -4.2628 4.4362 1.8218 O 0 0 -2.7686 4.3836 0.1095 O 0 0 -3.8766 0.7643 -1.7268 C 0 0 -3.8455 2.1694 -2.3236 C 0 0 -4.2091 2.1258 -3.7830 C 0 0 -3.1061 2.2113 -4.5657 O 0 0 -5.3460 2.0007 -4.2152 O 0 0 -4.5185 -1.2329 -0.2630 H 0 0 -4.3736 -0.6349 1.7922 C 0 0 -4.2219 1.4828 0.2562 H 0 0 0.6135 0.8825 -0.0989 H 0 0 4.1510 1.7707 1.0584 H 0 0 2.7723 -3.6338 -1.9452 H 0 0 -0.0991 -1.8200 -1.1098 H 0 0 -3.1008 -3.2942 0.3565 H 0 0 -0.5426 -0.4845 0.4416 H 0 0 -1.5821 1.3714 -0.8976 H 0 0 5.0514 2.0069 -1.3691 H 0 0 5.7375 0.8743 -2.5056 H 0 0 7.0699 -0.2021 -0.6763 H 0 0 6.3881 0.9412 0.4929 H 0 0 7.4148 1.5274 -0.8237 H 0 0 5.1429 -2.8774 -2.3828 H 0 0 5.6582 -1.3492 -3.0913 H 0 0 4.1372 -2.0769 -3.6123 H 0 0 2.9235 -5.2846 0.3592 H 0 0 2.4719 -7.5538 0.8203 H 0 0 0.6432 -7.2864 0.7383 H 0 0 -0.5165 -5.7525 2.3877 H 0 0 -1.5403 -6.2444 1.0155 H 0 0 -2.0283 -4.9104 2.0712 H 0 0 3.5524 3.0608 3.2519 H 0 0 2.5985 4.5432 3.3015 H 0 0 3.5959 4.2011 1.8893 H 0 0 -0.8513 6.0111 2.7286 H 0 0 -2.2510 3.1055 2.8785 H 0 0 -3.4429 2.0606 2.1764 H 0 0 -4.6462 5.2085 1.3540 H 0 0 -4.8787 0.3445 -1.8856 H 0 0 -3.1825 0.1119 -2.2723 H 0 0 -2.8624 2.6383 -2.2147 H 0 0 -4.5614 2.8291 -1.8208 H 0 0 -3.3309 2.1731 -5.5198 H 0 0 -5.3039 -0.0583 1.8269 H 0 0 -3.6675 -0.1902 2.5010 H 0 0 -4.5963 -1.6474 2.1474 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 77 > 4.82601 > 128.41822 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6177 3.2721 1.7880 C 0 0 -0.0391 2.2722 0.9363 C 0 0 1.0147 1.5276 0.4416 N 0 0 2.2304 1.8902 0.9672 C 0 0 1.9542 3.0672 1.7956 C 0 0 3.4275 1.3058 0.8192 C 0 0 3.5589 0.0086 0.1197 C 0 0 2.6584 -0.9321 0.1029 N 0 0 3.2399 -1.9869 -0.5620 C 0 0 4.5719 -1.5766 -0.9779 C 0 0 4.8262 -0.3289 -0.5549 C 0 0 2.6906 -3.2002 -0.7392 C 0 0 1.3967 -3.5533 -0.2679 C 0 0 0.3306 -2.7469 -0.5818 N 0 0 -0.8404 -3.2806 -0.0993 C 0 0 -0.5277 -4.4695 0.5466 C 0 0 0.8925 -4.6494 0.4172 C 0 0 -2.0699 -2.6413 -0.4058 C 0 0 -2.2775 -1.3154 -0.3277 C 0 0 -1.4392 -0.3305 0.1140 N 0 0 -1.7482 1.0024 -0.3579 C 0 0 3 0 0 0 -3.2294 0.8664 -0.8413 C 0 0 2 0 0 0 -3.5468 -0.6650 -0.8401 C 0 0 2 0 0 0 -1.3556 2.0468 0.6943 C 0 0 6.0104 0.5492 -0.7432 C 0 0 7.0055 0.4195 0.4003 C 0 0 5.4864 -2.4648 -1.7522 C 0 0 1.7220 -5.7182 0.8874 C 0 0 1.3630 -6.9940 1.0748 C 0 0 -1.5068 -5.3631 1.2268 C 0 0 3.0212 3.8516 2.4802 C 0 0 0.0171 4.4179 2.4690 C 0 0 -0.1034 4.5250 3.6781 O 0 0 -0.3420 5.3507 1.5599 O 0 0 -2.4684 2.7479 1.4381 C 0 0 -3.0479 3.8881 0.6338 C 0 0 -4.2139 4.3037 1.1926 O 0 0 -2.5534 4.4020 -0.3583 O 0 0 -3.4009 1.4956 -2.2425 C 0 0 -4.8504 1.5539 -2.7226 C 0 0 -5.6524 2.5744 -1.9573 C 0 0 -6.6982 1.9971 -1.3179 O 0 0 -5.4009 3.7700 -1.9100 O 0 0 -3.7521 -1.0214 -1.8571 H 0 0 -4.7469 -0.9802 0.0544 C 0 0 -3.9222 1.3719 -0.1650 H 0 0 0.8993 0.7293 -0.1639 H 0 0 4.3204 1.7166 1.2763 H 0 0 3.2638 -3.9906 -1.2163 H 0 0 0.3949 -1.8953 -1.1237 H 0 0 -2.8753 -3.2806 -0.7595 H 0 0 -0.5325 -0.5665 0.4963 H 0 0 -1.1263 1.1875 -1.2456 H 0 0 5.6958 1.5942 -0.8429 H 0 0 6.5161 0.3044 -1.6843 H 0 0 7.3845 -0.6052 0.4802 H 0 0 6.5542 0.6900 1.3602 H 0 0 7.8610 1.0816 0.2320 H 0 0 5.6972 -3.3833 -1.1944 H 0 0 6.4481 -1.9871 -1.9617 H 0 0 5.0379 -2.7354 -2.7138 H 0 0 2.7656 -5.4791 1.0859 H 0 0 2.0938 -7.7164 1.4243 H 0 0 0.3640 -7.3608 0.8746 H 0 0 -1.1024 -5.7409 2.1709 H 0 0 -1.7588 -6.2114 0.5830 H 0 0 -2.4351 -4.8334 1.4646 H 0 0 3.5449 3.2302 3.2141 H 0 0 2.6229 4.7210 3.0117 H 0 0 3.7520 4.2228 1.7538 H 0 0 -0.7377 6.1422 1.9830 H 0 0 -2.1349 3.1452 2.3992 H 0 0 -3.2551 2.0289 1.6903 H 0 0 -4.6086 5.0515 0.6953 H 0 0 -2.8154 0.9212 -2.9718 H 0 0 -2.9822 2.5088 -2.2384 H 0 0 -5.3302 0.5718 -2.6613 H 0 0 -4.8845 1.8487 -3.7780 H 0 0 -7.2246 2.6527 -0.8127 H 0 0 -5.6424 -0.4615 -0.3015 H 0 0 -4.5686 -0.6731 1.0912 H 0 0 -4.9667 -2.0533 0.0570 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 78 > 4.82984000000002 > 128.42205 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3705 3.1070 2.1611 C 0 0 -0.9344 1.9477 1.4513 C 0 0 0.1853 1.3000 0.9574 N 0 0 1.3682 1.9199 1.2984 C 0 0 0.9751 3.1037 2.0696 C 0 0 2.6460 1.5961 1.0501 C 0 0 3.0732 0.3633 0.3560 C 0 0 2.3297 -0.6759 0.1210 N 0 0 3.1659 -1.6038 -0.4586 C 0 0 4.4915 -1.0195 -0.5619 C 0 0 4.4830 0.2304 -0.0749 C 0 0 2.8149 -2.8447 -0.8348 C 0 0 1.4904 -3.3464 -0.7319 C 0 0 0.4543 -2.5151 -1.0883 N 0 0 -0.7401 -3.1819 -1.0456 C 0 0 -0.4861 -4.4812 -0.6400 C 0 0 0.9320 -4.5785 -0.4244 C 0 0 -1.8954 -2.5011 -1.4857 C 0 0 -2.3402 -1.3582 -0.9398 C 0 0 -1.8764 -0.6321 0.1395 N 0 0 -2.7940 0.4171 0.5421 C 0 0 3 0 0 0 -3.4891 0.7448 -0.8177 C 0 0 2 0 0 0 -3.5798 -0.6565 -1.4861 C 0 0 2 0 0 0 -2.2396 1.6064 1.3156 C 0 0 5.5734 1.2352 0.0487 C 0 0 5.4678 2.3268 -1.0064 C 0 0 5.6471 -1.7523 -1.1580 C 0 0 1.6200 -5.7633 -0.0064 C 0 0 2.7876 -5.8320 0.6455 C 0 0 -1.4905 -5.5682 -0.4708 C 0 0 1.9485 4.0833 2.6363 C 0 0 -1.0595 4.1721 2.8858 C 0 0 -1.3128 4.1529 4.0783 O 0 0 -1.3322 5.1917 2.0407 O 0 0 -3.3820 2.4050 1.9357 C 0 0 -3.6119 2.1239 3.4057 C 0 0 -3.1639 0.9082 3.7970 O 0 0 -4.1954 2.8961 4.1564 O 0 0 -2.6877 1.7542 -1.6759 C 0 0 -3.4049 2.1434 -2.9677 C 0 0 -2.6679 3.2527 -3.6689 C 0 0 -1.5503 2.7874 -4.2795 O 0 0 -3.0194 4.4234 -3.6841 O 0 0 -3.5323 -0.5894 -2.5775 H 0 0 -4.8678 -1.3853 -1.0952 C 0 0 -4.4886 1.1618 -0.6440 H 0 0 0.1444 0.4602 0.4006 H 0 0 3.4404 2.2408 1.4093 H 0 0 3.5639 -3.5248 -1.2311 H 0 0 0.5652 -1.5561 -1.3911 H 0 0 -2.4511 -2.9525 -2.3036 H 0 0 -1.1936 -1.0379 0.7671 H 0 0 -3.5306 -0.0691 1.1983 H 0 0 6.5523 0.7529 -0.0458 H 0 0 5.5684 1.6807 1.0490 H 0 0 4.5339 2.8901 -0.9136 H 0 0 5.5117 1.9056 -2.0163 H 0 0 6.2969 3.0338 -0.9004 H 0 0 5.8911 -2.6370 -0.5606 H 0 0 6.5478 -1.1353 -1.2154 H 0 0 5.4149 -2.0739 -2.1787 H 0 0 1.1247 -6.7111 -0.2084 H 0 0 3.1976 -6.7985 0.9212 H 0 0 3.3533 -4.9546 0.9357 H 0 0 -1.3875 -6.0366 0.5133 H 0 0 -1.3510 -6.3357 -1.2385 H 0 0 -2.5144 -5.1902 -0.5519 H 0 0 2.6252 3.5902 3.3420 H 0 0 1.4560 4.8974 3.1763 H 0 0 2.5451 4.5381 1.8389 H 0 0 -1.7840 5.9337 2.4960 H 0 0 -4.3297 2.1847 1.4304 H 0 0 -3.2298 3.4766 1.7920 H 0 0 -3.3496 0.7381 4.7452 H 0 0 -1.6924 1.3571 -1.9117 H 0 0 -2.5204 2.6725 -1.0998 H 0 0 -4.4195 2.4979 -2.7524 H 0 0 -3.5038 1.3037 -3.6625 H 0 0 -1.0576 3.5036 -4.7342 H 0 0 -5.7430 -0.8179 -1.4292 H 0 0 -4.9517 -1.5285 -0.0129 H 0 0 -4.9152 -2.3740 -1.5647 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 79 > 4.83222000000001 > 128.42443 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5006 3.1151 2.0600 C 0 0 -1.0462 1.9029 1.4265 C 0 0 0.0768 1.2875 0.9013 N 0 0 1.2463 1.9649 1.1672 C 0 0 0.8391 3.1611 1.9100 C 0 0 2.5230 1.6826 0.8688 C 0 0 2.9640 0.4557 0.1719 C 0 0 2.2316 -0.5869 -0.0854 N 0 0 3.0753 -1.4891 -0.6941 C 0 0 4.3933 -0.8860 -0.7889 C 0 0 4.3772 0.3431 -0.2533 C 0 0 2.7445 -2.7228 -1.1087 C 0 0 1.4415 -3.2790 -1.0038 C 0 0 0.3521 -2.4662 -1.2195 N 0 0 -0.8066 -3.1963 -1.2039 C 0 0 -0.4729 -4.5173 -0.9533 C 0 0 0.9538 -4.5633 -0.8066 C 0 0 -2.0254 -2.5538 -1.5151 C 0 0 -2.4835 -1.4543 -0.8956 C 0 0 -1.9531 -0.7147 0.1435 N 0 0 -2.8867 0.2560 0.6817 C 0 0 3 0 0 0 -3.8041 0.5227 -0.5522 C 0 0 2 0 0 0 -3.8321 -0.8503 -1.2749 C 0 0 2 0 0 0 -2.3378 1.4909 1.3868 C 0 0 5.4506 1.3674 -0.1451 C 0 0 6.1499 1.3238 1.2056 C 0 0 5.5606 -1.5850 -1.4017 C 0 0 1.7142 -5.7497 -0.5496 C 0 0 2.8889 -5.8308 0.0880 C 0 0 -1.4160 -5.6671 -0.8631 C 0 0 1.7927 4.2133 2.3705 C 0 0 -1.2051 4.2126 2.7188 C 0 0 -1.3359 4.3334 3.9253 O 0 0 -1.6391 5.0935 1.7888 O 0 0 -3.4659 2.2302 2.1026 C 0 0 -3.4902 2.0130 3.6007 C 0 0 -2.9725 0.8193 3.9745 O 0 0 -3.9847 2.8067 4.3914 O 0 0 -3.3755 1.6831 -1.4843 C 0 0 -2.0485 1.5279 -2.2306 C 0 0 -1.7075 2.7658 -3.0245 C 0 0 -0.4807 2.6313 -3.5912 O 0 0 -2.4127 3.7539 -3.1616 O 0 0 -3.9211 -0.7224 -2.3600 H 0 0 -4.9960 -1.7164 -0.7841 C 0 0 -4.8125 0.7774 -0.1998 H 0 0 0.0508 0.4223 0.3850 H 0 0 3.3069 2.3669 1.1744 H 0 0 3.5085 -3.3660 -1.5373 H 0 0 0.4039 -1.4759 -1.4192 H 0 0 -2.6430 -3.0233 -2.2771 H 0 0 -1.1861 -1.0926 0.6858 H 0 0 -3.4779 -0.2919 1.4303 H 0 0 5.0410 2.3682 -0.3217 H 0 0 6.1974 1.2194 -0.9336 H 0 0 6.6246 0.3509 1.3730 H 0 0 5.4519 1.5066 2.0288 H 0 0 6.9303 2.0904 1.2500 H 0 0 5.7665 -2.5244 -0.8775 H 0 0 6.4748 -0.9863 -1.3565 H 0 0 5.3663 -1.8087 -2.4559 H 0 0 1.2743 -6.6910 -0.8740 H 0 0 3.3597 -6.7975 0.2362 H 0 0 3.4002 -4.9645 0.4909 H 0 0 -2.4585 -5.3355 -0.8288 H 0 0 -1.2259 -6.2514 0.0431 H 0 0 -1.2971 -6.3230 -1.7315 H 0 0 2.5254 3.7907 3.0660 H 0 0 1.2906 5.0353 2.8893 H 0 0 2.3280 4.6472 1.5193 H 0 0 -2.1028 5.8562 2.1955 H 0 0 -4.4461 1.9043 1.7365 H 0 0 -3.4279 3.2999 1.8876 H 0 0 -3.0252 0.6862 4.9449 H 0 0 -3.3643 2.6180 -0.9099 H 0 0 -4.1696 1.8180 -2.2319 H 0 0 -2.1009 0.6911 -2.9341 H 0 0 -1.2298 1.3559 -1.5297 H 0 0 -0.2339 3.4217 -4.1171 H 0 0 -5.9524 -1.2255 -0.9936 H 0 0 -4.9432 -1.9053 0.2936 H 0 0 -5.0047 -2.6868 -1.2921 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 80 > 4.87162000000001 > 128.46383 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5973 3.1730 2.0394 C 0 0 -0.0842 2.2043 1.1710 C 0 0 0.9566 1.5098 0.5834 N 0 0 2.1916 1.8759 1.0608 C 0 0 1.9361 3.0032 1.9618 C 0 0 3.3929 1.3297 0.8263 C 0 0 3.5232 0.0627 0.0739 C 0 0 2.6397 -0.8936 0.0526 N 0 0 3.2207 -1.9162 -0.6611 C 0 0 4.5316 -1.4679 -1.1032 C 0 0 4.7747 -0.2284 -0.6504 C 0 0 2.6883 -3.1341 -0.8576 C 0 0 1.4126 -3.5216 -0.3642 C 0 0 0.3288 -2.7194 -0.6232 N 0 0 -0.8235 -3.2906 -0.1397 C 0 0 -0.4799 -4.4946 0.4600 C 0 0 0.9401 -4.6471 0.2960 C 0 0 -2.0663 -2.6635 -0.4124 C 0 0 -2.3041 -1.3504 -0.2499 C 0 0 -1.4918 -0.3796 0.2709 N 0 0 -1.8413 0.9751 -0.1021 C 0 0 3 0 0 0 -3.3442 0.8341 -0.5009 C 0 0 2 0 0 0 -3.5767 -0.6912 -0.7504 C 0 0 2 0 0 0 -1.4077 1.9656 0.9865 C 0 0 5.9354 0.6786 -0.8482 C 0 0 6.9700 0.5337 0.2577 C 0 0 5.4383 -2.3144 -1.9315 C 0 0 1.7960 -5.7175 0.7119 C 0 0 1.4607 -7.0039 0.8677 C 0 0 -1.4321 -5.4268 1.1261 C 0 0 3.0203 3.7774 2.6311 C 0 0 0.0130 4.2625 2.8190 C 0 0 -0.0821 4.2753 4.0351 O 0 0 -0.3625 5.2632 1.9927 O 0 0 -2.4880 2.5980 1.8342 C 0 0 -3.1335 3.7751 1.1420 C 0 0 -4.3361 4.0479 1.7105 O 0 0 -2.6537 4.4316 0.2300 O 0 0 -3.6664 1.6860 -1.7447 C 0 0 -5.1573 1.7130 -2.0819 C 0 0 -5.4544 2.6514 -3.2253 C 0 0 -6.7953 2.7403 -3.4188 O 0 0 -4.6308 3.2490 -3.9014 O 0 0 -3.6832 -0.8917 -1.8240 H 0 0 -4.8212 -1.1918 -0.0148 C 0 0 -4.0041 1.1581 0.3084 H 0 0 0.8241 0.7379 -0.0524 H 0 0 4.2972 1.7433 1.2584 H 0 0 3.2611 -3.9000 -1.3735 H 0 0 0.3685 -1.8483 -1.1357 H 0 0 -2.8480 -3.2965 -0.8247 H 0 0 -0.5773 -0.6198 0.6321 H 0 0 -1.2787 1.2219 -1.0142 H 0 0 5.5978 1.7196 -0.9047 H 0 0 6.4144 0.4733 -1.8126 H 0 0 7.3703 -0.4853 0.2936 H 0 0 6.5461 0.7661 1.2399 H 0 0 7.8068 1.2175 0.0823 H 0 0 6.3839 -1.8119 -2.1555 H 0 0 4.9655 -2.5654 -2.8868 H 0 0 5.6834 -3.2447 -1.4082 H 0 0 2.8405 -5.4686 0.8931 H 0 0 2.2107 -7.7253 1.1765 H 0 0 0.4628 -7.3803 0.6802 H 0 0 -1.0067 -5.8259 2.0521 H 0 0 -1.6784 -6.2595 0.4601 H 0 0 -2.3663 -4.9220 1.3932 H 0 0 2.6311 4.6052 3.2313 H 0 0 3.7007 4.2071 1.8884 H 0 0 3.5981 3.1314 3.3003 H 0 0 -0.7474 6.0198 2.4841 H 0 0 -2.1090 2.9417 2.7989 H 0 0 -3.2441 1.8482 2.0888 H 0 0 -4.7697 4.8210 1.2905 H 0 0 -3.1033 1.3130 -2.6104 H 0 0 -3.3203 2.7126 -1.5828 H 0 0 -5.7247 2.0516 -1.2078 H 0 0 -5.5015 0.7151 -2.3711 H 0 0 -7.0160 3.3430 -4.1605 H 0 0 -5.7119 -0.6398 -0.3307 H 0 0 -4.7202 -1.0745 1.0702 H 0 0 -5.0020 -2.2522 -0.2201 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 81 > 4.87685000000002 > 128.46906 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7688 3.1285 2.2386 C 0 0 0.0206 2.2765 1.3041 C 0 0 1.0111 1.5358 0.6891 N 0 0 2.2644 1.7607 1.1995 C 0 0 2.0888 2.8372 2.1770 C 0 0 3.4147 1.1395 0.9025 C 0 0 3.4127 -0.0386 0.0062 C 0 0 2.4894 -0.9567 -0.0242 N 0 0 2.9229 -1.8870 -0.9414 C 0 0 4.1940 -1.4271 -1.4786 C 0 0 4.5557 -0.2741 -0.8943 C 0 0 2.2976 -3.0387 -1.2423 C 0 0 1.0860 -3.4461 -0.6210 C 0 0 0.0082 -2.5946 -0.6793 N 0 0 -1.0803 -3.1267 -0.0292 C 0 0 -0.7235 -4.4033 0.3844 C 0 0 0.6519 -4.6006 0.0119 C 0 0 -2.3007 -2.3991 0.0363 C 0 0 -2.3955 -1.0609 0.1242 C 0 0 -1.4081 -0.1199 0.2045 N 0 0 -1.7967 1.2527 -0.0645 C 0 0 3 0 0 0 -3.3204 1.0942 -0.4060 C 0 0 2 0 0 0 -3.7193 -0.3259 0.1039 C 0 0 2 0 0 0 -1.3134 2.1747 1.0649 C 0 0 5.7311 0.6102 -1.1060 C 0 0 6.8684 0.2875 -0.1487 C 0 0 4.9506 -2.1821 -2.5189 C 0 0 1.4051 -5.7947 0.2569 C 0 0 2.7354 -5.9121 0.3550 C 0 0 -1.5988 -5.3809 1.0921 C 0 0 3.2256 3.4602 2.9127 C 0 0 0.2651 4.2163 3.0747 C 0 0 0.1810 4.1791 4.2910 O 0 0 -0.0545 5.2756 2.2984 O 0 0 -2.3607 2.9608 1.8172 C 0 0 -2.7826 4.1882 1.0411 C 0 0 -3.7397 4.8628 1.7294 O 0 0 -2.3485 4.5499 -0.0423 O 0 0 -3.5235 1.2246 -1.9359 C 0 0 -4.9957 1.2861 -2.3361 C 0 0 -5.1264 1.4649 -3.8241 C 0 0 -5.0791 2.7761 -4.1645 O 0 0 -5.2344 0.5514 -4.6294 O 0 0 -4.4223 -0.8144 -0.5786 H 0 0 -4.3438 -0.2873 1.4984 C 0 0 -3.9405 1.8658 0.0573 H 0 0 0.8415 0.8780 -0.0554 H 0 0 4.3585 1.4310 1.3484 H 0 0 2.7498 -3.7398 -1.9381 H 0 0 0.0201 -1.6944 -1.1398 H 0 0 -3.2188 -2.9816 0.0156 H 0 0 -0.4498 -0.3947 0.3648 H 0 0 -1.2747 1.5863 -0.9719 H 0 0 5.4401 1.6607 -0.9929 H 0 0 6.0946 0.5155 -2.1357 H 0 0 7.2188 -0.7414 -0.2840 H 0 0 6.5629 0.4075 0.8957 H 0 0 7.7152 0.9572 -0.3304 H 0 0 5.1990 -3.1873 -2.1624 H 0 0 5.8922 -1.6917 -2.7832 H 0 0 4.3589 -2.2731 -3.4358 H 0 0 0.8319 -6.7077 0.4085 H 0 0 3.1792 -6.8819 0.5573 H 0 0 3.4125 -5.0721 0.2592 H 0 0 -2.5216 -4.9156 1.4518 H 0 0 -1.0840 -5.8018 1.9619 H 0 0 -1.8712 -6.1998 0.4187 H 0 0 3.7317 2.7175 3.5382 H 0 0 2.9013 4.2737 3.5681 H 0 0 3.9546 3.8789 2.2109 H 0 0 -0.3877 6.0310 2.8281 H 0 0 -2.0060 3.2759 2.8000 H 0 0 -3.2384 2.3418 2.0173 H 0 0 -4.0331 5.6669 1.2504 H 0 0 -3.0288 0.3975 -2.4611 H 0 0 -3.0348 2.1447 -2.2831 H 0 0 -5.5108 2.1110 -1.8303 H 0 0 -5.5339 0.3724 -2.0650 H 0 0 -5.1503 2.9041 -5.1344 H 0 0 -5.2315 0.3536 1.5062 H 0 0 -3.6456 0.0841 2.2555 H 0 0 -4.6563 -1.2910 1.8081 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 82 > 4.89178000000001 > 128.48399 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6688 3.1432 2.3488 C 0 0 -0.1212 2.3081 1.4338 C 0 0 0.8397 1.5847 0.7546 N 0 0 2.1160 1.8058 1.2049 C 0 0 1.9863 2.8662 2.2070 C 0 0 3.2513 1.1921 0.8416 C 0 0 3.2064 0.0279 -0.0723 C 0 0 2.2826 -0.8904 -0.0705 N 0 0 2.6767 -1.8134 -1.0120 C 0 0 3.9277 -1.3525 -1.5953 C 0 0 4.3047 -0.1939 -1.0315 C 0 0 2.0398 -2.9635 -1.2945 C 0 0 0.8530 -3.3753 -0.6296 C 0 0 -0.2271 -2.5244 -0.6408 N 0 0 -1.2903 -3.0636 0.0447 C 0 0 -0.9174 -4.3430 0.4340 C 0 0 0.4442 -4.5347 0.0110 C 0 0 -2.5080 -2.3374 0.1599 C 0 0 -2.5976 -1.0011 0.2776 C 0 0 -1.6042 -0.0642 0.3478 N 0 0 -1.9946 1.3159 0.1212 C 0 0 3 0 0 0 -3.5261 1.1696 -0.1716 C 0 0 2 0 0 0 -3.9203 -0.2629 0.3008 C 0 0 2 0 0 0 -1.4648 2.2065 1.2561 C 0 0 5.4962 0.6683 -1.2481 C 0 0 5.1683 1.8988 -2.0807 C 0 0 4.6396 -2.1079 -2.6666 C 0 0 1.2079 -5.7290 0.2207 C 0 0 2.5409 -5.8447 0.2709 C 0 0 -1.7653 -5.3283 1.1639 C 0 0 3.1587 3.4940 2.8804 C 0 0 0.1931 4.2213 3.2146 C 0 0 -0.2392 5.2912 2.8194 O 0 0 0.2954 3.8478 4.5101 O 0 0 -2.4763 2.9636 2.0827 C 0 0 -2.9212 4.2243 1.3767 C 0 0 -3.8743 4.8531 2.1124 O 0 0 -2.5041 4.6469 0.3088 O 0 0 -3.8503 1.4002 -1.6713 C 0 0 -3.2200 0.4236 -2.6698 C 0 0 -3.5617 0.7887 -4.0946 C 0 0 -2.9836 -0.0916 -4.9520 O 0 0 -4.2538 1.7292 -4.4538 O 0 0 -4.6471 -0.7140 -0.3847 H 0 0 -4.5183 -0.2655 1.7080 C 0 0 -4.1218 1.9169 0.3599 H 0 0 0.6345 0.9361 0.0109 H 0 0 4.2150 1.4775 1.2468 H 0 0 2.4645 -3.6608 -2.0111 H 0 0 -0.2337 -1.6203 -1.0936 H 0 0 -3.4270 -2.9187 0.1513 H 0 0 -0.6422 -0.3461 0.4689 H 0 0 -1.5052 1.6781 -0.7925 H 0 0 6.2902 0.1054 -1.7510 H 0 0 5.9201 0.9748 -0.2855 H 0 0 4.4210 2.5309 -1.5904 H 0 0 4.7822 1.6172 -3.0663 H 0 0 6.0695 2.5018 -2.2320 H 0 0 4.9539 -3.0911 -2.3009 H 0 0 5.5345 -1.5868 -3.0183 H 0 0 3.9884 -2.2508 -3.5355 H 0 0 0.6418 -6.6438 0.3867 H 0 0 2.9930 -6.8151 0.4511 H 0 0 3.2129 -5.0029 0.1569 H 0 0 -2.6748 -4.8675 1.5614 H 0 0 -1.2185 -5.7568 2.0101 H 0 0 -2.0615 -6.1413 0.4933 H 0 0 3.6990 2.7539 3.4796 H 0 0 2.8673 4.3092 3.5492 H 0 0 3.8485 3.9134 2.1405 H 0 0 -0.0203 4.5491 5.1189 H 0 0 -2.0803 3.2341 3.0635 H 0 0 -3.3482 2.3398 2.2925 H 0 0 -4.1812 5.6787 1.6807 H 0 0 -3.5523 2.4246 -1.9323 H 0 0 -4.9415 1.3683 -1.7937 H 0 0 -3.5903 -0.5912 -2.4947 H 0 0 -2.1294 0.4295 -2.5805 H 0 0 -3.1896 0.1221 -5.8869 H 0 0 -5.4048 0.3756 1.7522 H 0 0 -3.8054 0.0839 2.4619 H 0 0 -4.8257 -1.2777 1.9941 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 83 > 4.91040000000001 > 128.50261 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6346 3.1194 2.0438 C 0 0 -0.0655 2.1567 1.1832 C 0 0 0.9612 1.4402 0.5974 N 0 0 2.2042 1.7916 1.0643 C 0 0 1.9710 2.9315 1.9551 C 0 0 3.3956 1.2252 0.8262 C 0 0 3.4983 -0.0446 0.0743 C 0 0 2.6068 -0.9934 0.0823 N 0 0 3.1586 -2.0235 -0.6432 C 0 0 4.4657 -1.5928 -1.1141 C 0 0 4.7252 -0.3469 -0.6879 C 0 0 2.6035 -3.2334 -0.8268 C 0 0 1.3331 -3.5976 -0.3038 C 0 0 0.2611 -2.7788 -0.5717 N 0 0 -0.9054 -3.3257 -0.0932 C 0 0 -0.5834 -4.5309 0.5109 C 0 0 0.8398 -4.6954 0.3858 C 0 0 -2.1341 -2.6796 -0.3832 C 0 0 -2.3494 -1.3614 -0.2293 C 0 0 -1.5243 -0.4038 0.2967 N 0 0 -1.8464 0.9557 -0.0834 C 0 0 3 0 0 0 -3.3512 0.8406 -0.4825 C 0 0 2 0 0 0 -3.6036 -0.6793 -0.7470 C 0 0 2 0 0 0 -1.3935 1.9434 0.9998 C 0 0 5.9101 0.5320 -0.8731 C 0 0 5.6577 1.6248 -1.9013 C 0 0 5.3414 -2.4602 -1.9546 C 0 0 1.5803 -5.8254 0.8629 C 0 0 2.8817 -5.8693 1.1750 C 0 0 -1.5370 -5.4810 1.1497 C 0 0 3.0725 3.7022 2.6000 C 0 0 0.0610 4.2268 2.8075 C 0 0 -0.4112 5.2398 2.3198 O 0 0 0.1307 3.9529 4.1300 O 0 0 -2.4617 2.6082 1.8374 C 0 0 -3.0618 3.8019 1.1334 C 0 0 -4.2839 4.0851 1.6524 O 0 0 -2.5323 4.4630 0.2525 O 0 0 -3.6625 1.7101 -1.7163 C 0 0 -5.1475 1.7485 -2.0619 C 0 0 -5.4124 2.7465 -3.1560 C 0 0 -5.0552 2.2509 -4.3661 O 0 0 -5.8769 3.8641 -2.9834 O 0 0 -3.6936 -0.8699 -1.8239 H 0 0 -4.8685 -1.1657 -0.0369 C 0 0 -4.0058 1.1636 0.3316 H 0 0 0.8132 0.6665 -0.0328 H 0 0 4.3093 1.6261 1.2501 H 0 0 3.1500 -4.0077 -1.3582 H 0 0 0.3169 -1.9163 -1.0971 H 0 0 -2.9217 -3.3006 -0.8022 H 0 0 -0.6177 -0.6592 0.6672 H 0 0 -1.2790 1.1865 -0.9969 H 0 0 6.7775 -0.0561 -1.1927 H 0 0 6.1997 0.9823 0.0826 H 0 0 4.8389 2.2846 -1.5966 H 0 0 5.4055 1.1977 -2.8779 H 0 0 6.5549 2.2399 -2.0245 H 0 0 6.2592 -1.9513 -2.2625 H 0 0 4.8203 -2.7634 -2.8691 H 0 0 5.6335 -3.3610 -1.4047 H 0 0 1.0187 -6.7448 1.0185 H 0 0 3.3193 -6.7926 1.5417 H 0 0 3.5373 -5.0104 1.0977 H 0 0 -1.1854 -5.7681 2.1460 H 0 0 -1.6356 -6.3855 0.5409 H 0 0 -2.5321 -5.0403 1.2657 H 0 0 3.6400 3.0629 3.2841 H 0 0 2.7018 4.5540 3.1780 H 0 0 3.7584 4.0989 1.8441 H 0 0 -0.2486 4.6758 4.6739 H 0 0 -2.0823 2.9429 2.8053 H 0 0 -3.2422 1.8829 2.0882 H 0 0 -4.6882 4.8694 1.2239 H 0 0 -3.0950 1.3459 -2.5827 H 0 0 -3.3123 2.7332 -1.5417 H 0 0 -5.7417 2.0432 -1.1891 H 0 0 -5.5196 0.7703 -2.3844 H 0 0 -5.2172 2.8960 -5.0870 H 0 0 -5.7450 -0.5967 -0.3619 H 0 0 -4.7836 -1.0598 1.0506 H 0 0 -5.0633 -2.2211 -0.2548 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 84 > 4.95872 > 128.55093 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3960 3.2000 2.0489 C 0 0 -0.9198 1.9774 1.4173 C 0 0 0.2186 1.3569 0.9317 N 0 0 1.3791 2.0373 1.2282 C 0 0 0.9465 3.2516 1.9265 C 0 0 2.6677 1.7397 1.0054 C 0 0 3.1432 0.4767 0.4015 C 0 0 2.4118 -0.5532 0.0943 N 0 0 3.2904 -1.5035 -0.3762 C 0 0 4.6294 -0.9406 -0.3398 C 0 0 4.5919 0.3082 0.1468 C 0 0 2.9750 -2.7476 -0.7717 C 0 0 1.6573 -3.2803 -0.7981 C 0 0 0.5898 -2.4513 -1.0468 N 0 0 -0.5715 -3.1731 -1.1206 C 0 0 -0.2653 -4.5053 -0.8844 C 0 0 1.1558 -4.5716 -0.7032 C 0 0 -1.7674 -2.5170 -1.4879 C 0 0 -2.2448 -1.4065 -0.9044 C 0 0 -1.7700 -0.6579 0.1540 N 0 0 -2.7297 0.3260 0.6215 C 0 0 3 0 0 0 -3.5444 0.6003 -0.6843 C 0 0 2 0 0 0 -3.5637 -0.7953 -1.3665 C 0 0 2 0 0 0 -2.2090 1.5633 1.3422 C 0 0 5.6814 1.3002 0.3520 C 0 0 6.2060 1.2854 1.7804 C 0 0 5.8378 -1.6955 -0.7837 C 0 0 1.9810 -5.7163 -0.4609 C 0 0 1.7843 -6.9542 -0.9308 C 0 0 -1.2479 -5.6244 -0.8450 C 0 0 1.8835 4.3186 2.3877 C 0 0 -1.1229 4.2985 2.6821 C 0 0 -1.6500 5.2216 2.0839 O 0 0 -1.0889 4.1501 4.0254 O 0 0 -3.3669 2.3143 1.9933 C 0 0 -3.4616 2.1140 3.4900 C 0 0 -3.0046 0.9055 3.8939 O 0 0 -3.9583 2.9331 4.2528 O 0 0 -2.9063 1.6816 -1.5890 C 0 0 -3.7752 2.0300 -2.7969 C 0 0 -3.1926 3.1983 -3.5453 C 0 0 -2.1685 2.8058 -4.3419 O 0 0 -3.5772 4.3543 -3.4430 O 0 0 -3.5850 -0.7138 -2.4578 H 0 0 -4.7679 -1.6244 -0.9119 C 0 0 -4.5616 0.9257 -0.4326 H 0 0 0.2086 0.4807 0.4336 H 0 0 3.4368 2.4321 1.3292 H 0 0 3.7686 -3.4245 -1.0775 H 0 0 0.6583 -1.4543 -1.2035 H 0 0 -2.3535 -2.9855 -2.2752 H 0 0 -1.0407 -1.0346 0.7470 H 0 0 -3.3801 -0.2055 1.3312 H 0 0 5.3355 2.3063 0.0908 H 0 0 6.5141 1.0970 -0.3308 H 0 0 6.6174 0.3036 2.0397 H 0 0 5.4194 1.5248 2.5033 H 0 0 7.0048 2.0251 1.8958 H 0 0 6.7592 -1.1209 -0.6528 H 0 0 5.7617 -1.9567 -1.8444 H 0 0 5.9511 -2.6178 -0.2041 H 0 0 2.8780 -5.5609 0.1359 H 0 0 2.4906 -7.7430 -0.6938 H 0 0 0.9476 -7.2133 -1.5684 H 0 0 -0.9874 -6.3504 -0.0686 H 0 0 -1.2804 -6.1365 -1.8117 H 0 0 -2.2561 -5.2614 -0.6193 H 0 0 2.5826 3.9211 3.1311 H 0 0 1.3625 5.1624 2.8500 H 0 0 2.4579 4.7178 1.5449 H 0 0 -1.5585 4.8779 4.4856 H 0 0 -4.3296 1.9875 1.5837 H 0 0 -3.3141 3.3807 1.7659 H 0 0 -3.1023 0.7826 4.8621 H 0 0 -1.9110 1.3662 -1.9263 H 0 0 -2.7562 2.6030 -1.0141 H 0 0 -4.7871 2.3071 -2.4787 H 0 0 -3.8837 1.1917 -3.4919 H 0 0 -1.7758 3.5606 -4.8299 H 0 0 -5.7022 -1.1249 -1.1908 H 0 0 -4.7786 -1.7785 0.1725 H 0 0 -4.7661 -2.6117 -1.3868 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 85 > 4.99449000000001 > 128.5867 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.8371 3.6419 1.6174 C 0 0 0.1494 2.6544 0.7647 C 0 0 1.0777 1.6369 0.6511 N 0 0 2.2862 1.9272 1.2427 C 0 0 2.0902 3.2216 1.9004 C 0 0 3.4377 1.2385 1.2501 C 0 0 3.5715 -0.0745 0.5855 C 0 0 2.5980 -0.9016 0.3498 N 0 0 3.1730 -2.0024 -0.2400 C 0 0 4.6032 -1.7551 -0.3434 C 0 0 4.9061 -0.5565 0.1789 C 0 0 2.5259 -3.1103 -0.6420 C 0 0 1.1219 -3.3414 -0.5262 C 0 0 0.2980 -2.3845 0.0167 N 0 0 -1.0120 -2.7818 -0.0065 C 0 0 -1.0460 -4.0726 -0.5172 C 0 0 0.3042 -4.4098 -0.8761 C 0 0 -2.0175 -1.9235 0.5067 C 0 0 -2.0563 -0.5894 0.3449 C 0 0 -1.2145 0.2647 -0.3332 N 0 0 -1.7595 1.5915 -0.6005 C 0 0 3 0 0 0 -3.2749 1.3516 -0.2561 C 0 0 2 0 0 0 -3.2525 0.2206 0.8035 C 0 0 2 0 0 0 -1.0733 2.7374 0.1772 C 0 0 6.2005 0.1673 0.2803 C 0 0 6.8797 -0.0627 1.6220 C 0 0 5.5520 -2.7363 -0.9458 C 0 0 0.7971 -5.6182 -1.4666 C 0 0 0.1600 -6.3868 -2.3585 C 0 0 -2.2643 -4.9196 -0.6606 C 0 0 3.1154 3.8429 2.7895 C 0 0 0.2559 4.8063 2.2893 C 0 0 -0.6594 4.7559 3.0948 O 0 0 0.8598 5.9387 1.8624 O 0 0 -1.8725 4.0380 0.1598 C 0 0 -2.2737 4.4387 -1.2442 C 0 0 -3.5261 4.9607 -1.2507 O 0 0 -1.5669 4.3594 -2.2386 O 0 0 -4.0362 0.9700 -1.5561 C 0 0 -5.5395 0.7499 -1.3620 C 0 0 -5.9184 -0.6958 -1.1432 C 0 0 -7.1751 -0.7773 -0.6355 O 0 0 -5.2297 -1.6708 -1.4032 O 0 0 -4.1734 -0.3671 0.7813 H 0 0 -3.0677 0.7440 2.2285 C 0 0 -3.7696 2.2374 0.1504 H 0 0 0.9349 0.8169 0.0836 H 0 0 4.3164 1.6288 1.7513 H 0 0 3.1039 -3.9106 -1.0968 H 0 0 0.6149 -1.4961 0.3793 H 0 0 -2.8554 -2.4030 1.0075 H 0 0 -0.4728 -0.1151 -0.9081 H 0 0 -1.6376 1.7997 -1.6698 H 0 0 6.0486 1.2406 0.1204 H 0 0 6.8779 -0.1533 -0.5193 H 0 0 7.0992 -1.1248 1.7765 H 0 0 6.2563 0.2793 2.4543 H 0 0 7.8263 0.4856 1.6632 H 0 0 5.5103 -3.6917 -0.4122 H 0 0 6.5889 -2.3904 -0.9036 H 0 0 5.3070 -2.9130 -1.9983 H 0 0 1.8019 -5.9310 -1.1893 H 0 0 0.6412 -7.2776 -2.7493 H 0 0 -0.8285 -6.1517 -2.7347 H 0 0 -3.0655 -4.5925 0.0093 H 0 0 -2.0480 -5.9639 -0.4143 H 0 0 -2.6423 -4.8695 -1.6865 H 0 0 3.4166 3.1452 3.5781 H 0 0 2.7500 4.7462 3.2861 H 0 0 4.0034 4.1217 2.2127 H 0 0 0.4798 6.7372 2.2866 H 0 0 -1.3139 4.9020 0.5159 H 0 0 -2.7519 3.9455 0.8040 H 0 0 -3.7963 5.2484 -2.1487 H 0 0 -3.5700 0.1050 -2.0424 H 0 0 -3.9202 1.8097 -2.2547 H 0 0 -6.0650 1.0691 -2.2700 H 0 0 -5.9073 1.3537 -0.5251 H 0 0 -7.4526 -1.7078 -0.4964 H 0 0 -3.8830 1.4250 2.4946 H 0 0 -2.1233 1.2780 2.3668 H 0 0 -3.0794 -0.0854 2.9445 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 86 > 5.01497000000001 > 128.60718 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4339 2.8663 2.6623 C 0 0 -1.0037 1.8221 1.7894 C 0 0 0.1171 1.2227 1.2432 N 0 0 1.3001 1.7967 1.6496 C 0 0 0.9135 2.8592 2.5811 C 0 0 2.5724 1.5195 1.3294 C 0 0 2.9801 0.4170 0.4328 C 0 0 2.2342 -0.5777 0.0523 N 0 0 3.0534 -1.3817 -0.7077 C 0 0 4.3705 -0.7698 -0.7593 C 0 0 4.3748 0.3753 -0.0616 C 0 0 2.7091 -2.5497 -1.2736 C 0 0 1.4100 -3.1207 -1.2070 C 0 0 0.3076 -2.3053 -1.2961 N 0 0 -0.8403 -3.0525 -1.3177 C 0 0 -0.4840 -4.3894 -1.2062 C 0 0 0.9493 -4.4291 -1.1569 C 0 0 -2.0818 -2.4101 -1.5286 C 0 0 -2.5118 -1.3244 -0.8665 C 0 0 -1.9333 -0.5921 0.1541 N 0 0 -2.8527 0.3653 0.7407 C 0 0 3 0 0 0 -3.7990 0.6578 -0.4610 C 0 0 2 0 0 0 -3.8828 -0.7222 -1.1693 C 0 0 2 0 0 0 -2.3099 1.5276 1.5680 C 0 0 5.4674 1.3510 0.2002 C 0 0 5.3347 2.6032 -0.6541 C 0 0 5.5092 -1.3719 -1.5133 C 0 0 1.8236 -5.5600 -1.0676 C 0 0 1.5979 -6.7897 -1.5457 C 0 0 -1.4357 -5.5350 -1.1612 C 0 0 1.8994 3.7091 3.3130 C 0 0 -1.1089 3.7648 3.5993 C 0 0 -1.5506 3.4334 4.6870 O 0 0 -1.1332 5.0198 3.0961 O 0 0 -3.4512 2.2550 2.2776 C 0 0 -3.7183 3.6507 1.7554 C 0 0 -4.8496 4.1443 2.3244 O 0 0 -3.0352 4.2820 0.9642 O 0 0 -3.4122 1.8010 -1.4322 C 0 0 -2.2561 1.6209 -2.4178 C 0 0 -0.8798 1.8433 -1.8498 C 0 0 -0.6859 3.1090 -1.4048 O 0 0 -0.0040 0.9878 -1.8377 O 0 0 -4.0433 -0.6052 -2.2472 H 0 0 -5.0165 -1.5836 -0.6040 C 0 0 -4.7861 0.9309 -0.0629 H 0 0 0.0783 0.4875 0.5551 H 0 0 3.3741 2.1096 1.7593 H 0 0 3.4607 -3.1314 -1.8010 H 0 0 0.3414 -1.2984 -1.3878 H 0 0 -2.7427 -2.8671 -2.2619 H 0 0 -1.1590 -0.9921 0.6695 H 0 0 -3.4329 -0.2269 1.4663 H 0 0 6.4440 0.8958 0.0019 H 0 0 5.4886 1.6227 1.2612 H 0 0 4.3988 3.1338 -0.4520 H 0 0 5.3629 2.3576 -1.7212 H 0 0 6.1610 3.2903 -0.4451 H 0 0 5.7795 -2.3451 -1.0904 H 0 0 6.4044 -0.7443 -1.4897 H 0 0 5.2439 -1.5105 -2.5669 H 0 0 2.7882 -5.3991 -0.5889 H 0 0 2.3498 -7.5634 -1.4271 H 0 0 0.6920 -7.0584 -2.0750 H 0 0 -1.1118 -6.2862 -0.4341 H 0 0 -1.5125 -6.0048 -2.1466 H 0 0 -2.4383 -5.2113 -0.8628 H 0 0 1.4200 4.4086 4.0040 H 0 0 2.4920 4.3021 2.6086 H 0 0 2.5792 3.0881 3.9059 H 0 0 -1.5680 5.6511 3.7081 H 0 0 -3.2720 2.2914 3.3545 H 0 0 -4.3851 1.6903 2.1625 H 0 0 -5.0448 5.0543 2.0144 H 0 0 -3.2755 2.7227 -0.8677 H 0 0 -4.3045 1.9777 -2.0502 H 0 0 -2.3688 2.3469 -3.2340 H 0 0 -2.2788 0.6420 -2.9048 H 0 0 -1.4506 3.7136 -1.5104 H 0 0 -5.9822 -1.0880 -0.7508 H 0 0 -4.8969 -1.7778 0.4671 H 0 0 -5.0616 -2.5525 -1.1131 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 87 > 5.02692000000002 > 128.61913 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5778 3.3713 1.6031 C 0 0 -0.1826 2.3678 0.8437 C 0 0 0.8050 1.5880 0.2697 N 0 0 2.0781 1.9805 0.6082 C 0 0 1.9046 3.1751 1.4378 C 0 0 3.2568 1.4101 0.3207 C 0 0 3.3263 0.0779 -0.3158 C 0 0 2.4433 -0.8666 -0.1690 N 0 0 2.9618 -1.9607 -0.8214 C 0 0 4.2325 -1.5726 -1.4111 C 0 0 4.5138 -0.2963 -1.1062 C 0 0 2.4055 -3.1834 -0.8477 C 0 0 1.1721 -3.4843 -0.2091 C 0 0 0.0861 -2.6909 -0.4964 N 0 0 -1.0472 -3.1724 0.1116 C 0 0 -0.6881 -4.3039 0.8268 C 0 0 0.7240 -4.4940 0.6295 C 0 0 -2.2907 -2.5596 -0.1839 C 0 0 -2.5024 -1.2320 -0.1775 C 0 0 -1.6614 -0.2156 0.2023 N 0 0 -2.0639 1.1113 -0.2344 C 0 0 3 0 0 0 -3.6014 0.9078 -0.3992 C 0 0 2 0 0 0 -3.7779 -0.6090 -0.7215 C 0 0 2 0 0 0 -1.5241 2.1965 0.7108 C 0 0 5.6567 0.5748 -1.4849 C 0 0 6.7770 0.5276 -0.4567 C 0 0 5.0667 -2.5084 -2.2189 C 0 0 1.4923 -5.5700 1.1816 C 0 0 2.8132 -5.5961 1.4001 C 0 0 -1.6003 -5.1692 1.6263 C 0 0 3.0445 3.9455 2.0134 C 0 0 0.0779 4.4513 2.4500 C 0 0 -0.0105 5.6194 2.1102 O 0 0 -0.2373 3.9610 3.6696 O 0 0 -2.5401 3.0643 1.4218 C 0 0 -2.9480 2.4434 2.7391 C 0 0 -3.8584 3.2372 3.3608 O 0 0 -2.5417 1.3895 3.2052 O 0 0 -4.2970 1.8188 -1.4342 C 0 0 -3.6671 1.8601 -2.8295 C 0 0 -4.5192 2.6403 -3.8022 C 0 0 -3.9792 2.5795 -5.0466 O 0 0 -5.5420 3.2535 -3.5368 O 0 0 -3.7999 -0.7720 -1.8048 H 0 0 -5.0661 -1.1626 -0.1118 C 0 0 -4.0932 1.0835 0.5671 H 0 0 0.6169 0.7916 -0.3200 H 0 0 4.1937 1.8530 0.6394 H 0 0 2.9213 -4.0085 -1.3309 H 0 0 0.1091 -1.8929 -1.1174 H 0 0 -3.0907 -3.2254 -0.4963 H 0 0 -0.7380 -0.4202 0.5615 H 0 0 -1.6157 1.2785 -1.2209 H 0 0 5.3179 1.6088 -1.6155 H 0 0 6.0554 0.2712 -2.4598 H 0 0 7.1763 -0.4871 -0.3534 H 0 0 6.4345 0.8591 0.5288 H 0 0 7.5986 1.1822 -0.7649 H 0 0 5.9934 -2.0417 -2.5659 H 0 0 4.5181 -2.8478 -3.1037 H 0 0 5.3487 -3.3847 -1.6257 H 0 0 0.9390 -6.4567 1.4855 H 0 0 3.2714 -6.4764 1.8399 H 0 0 3.4665 -4.7622 1.1737 H 0 0 -2.5872 -4.7125 1.7505 H 0 0 -1.1887 -5.3424 2.6259 H 0 0 -1.7342 -6.1367 1.1320 H 0 0 3.6550 3.3068 2.6603 H 0 0 2.7109 4.7950 2.6167 H 0 0 3.6804 4.3426 1.2153 H 0 0 -0.5672 4.6611 4.2723 H 0 0 -3.4326 3.2172 0.8156 H 0 0 -2.1619 4.0694 1.6088 H 0 0 -4.1431 2.8598 4.2203 H 0 0 -4.3340 2.8453 -1.0534 H 0 0 -5.3455 1.5059 -1.5211 H 0 0 -3.5467 0.8497 -3.2303 H 0 0 -2.6897 2.3511 -2.7892 H 0 0 -4.5118 3.0817 -5.6997 H 0 0 -5.9371 -0.6006 -0.4641 H 0 0 -5.0480 -1.1078 0.9825 H 0 0 -5.2191 -2.2101 -0.3911 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 88 > 5.05323000000001 > 128.64544 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4354 3.3358 1.3869 C 0 0 -0.2279 2.2938 0.5907 C 0 0 0.8222 1.5024 0.1659 N 0 0 2.0479 1.9243 0.6183 C 0 0 1.7737 3.1394 1.3883 C 0 0 3.2524 1.3618 0.4442 C 0 0 3.3713 0.0343 -0.1967 C 0 0 2.5077 -0.9322 -0.0760 N 0 0 3.0512 -1.9996 -0.7523 C 0 0 4.3220 -1.5738 -1.3162 C 0 0 4.5762 -0.3002 -0.9774 C 0 0 2.5115 -3.2278 -0.8259 C 0 0 1.2811 -3.5663 -0.2006 C 0 0 0.1711 -2.8113 -0.5014 N 0 0 -0.9437 -3.2999 0.1367 C 0 0 -0.5525 -4.4239 0.8496 C 0 0 0.8611 -4.5844 0.6413 C 0 0 -2.2073 -2.6981 -0.1007 C 0 0 -2.4205 -1.3738 -0.1942 C 0 0 -1.5486 -0.3351 -0.0303 N 0 0 -1.9467 0.9326 -0.6147 C 0 0 3 0 0 0 -3.4465 0.6749 -0.9943 C 0 0 2 0 0 0 -3.7622 -0.8010 -0.5872 C 0 0 2 0 0 0 -1.5415 2.1014 0.3001 C 0 0 5.7023 0.6047 -1.3253 C 0 0 6.8004 0.5829 -0.2729 C 0 0 5.1806 -2.4747 -2.1381 C 0 0 1.6587 -5.6356 1.1989 C 0 0 2.9772 -5.6171 1.4326 C 0 0 -1.4338 -5.3003 1.6723 C 0 0 2.8373 3.9262 2.0757 C 0 0 -0.1802 4.4188 2.1505 C 0 0 -0.7420 4.2807 3.2245 O 0 0 -0.0375 5.5858 1.4826 O 0 0 -2.6386 3.0301 0.7655 C 0 0 -3.3141 2.4773 1.9983 C 0 0 -4.5097 3.0917 2.1900 O 0 0 -2.8621 1.6289 2.7529 O 0 0 -3.6957 0.8663 -2.5106 C 0 0 -3.5368 2.3084 -2.9978 C 0 0 -4.6684 3.2062 -2.5600 C 0 0 -4.3394 4.5070 -2.7663 O 0 0 -5.7424 2.8436 -2.1046 O 0 0 -4.1774 -1.3594 -1.4356 H 0 0 -4.7620 -0.8578 0.5687 C 0 0 -4.1358 1.3329 -0.4614 H 0 0 0.7131 0.7035 -0.4395 H 0 0 4.1584 1.8151 0.8292 H 0 0 3.0429 -4.0303 -1.3296 H 0 0 0.1727 -2.0190 -1.1299 H 0 0 -3.0500 -3.3727 -0.2324 H 0 0 -0.6049 -0.5106 0.2875 H 0 0 -1.3764 1.0543 -1.5458 H 0 0 5.3368 1.6296 -1.4566 H 0 0 6.1309 0.3196 -2.2929 H 0 0 7.2245 -0.4212 -0.1648 H 0 0 6.4275 0.9007 0.7060 H 0 0 7.6104 1.2610 -0.5603 H 0 0 5.4685 -3.3626 -1.5652 H 0 0 6.1043 -1.9853 -2.4608 H 0 0 4.6479 -2.7983 -3.0384 H 0 0 1.1317 -6.5405 1.4958 H 0 0 3.4596 -6.4818 1.8775 H 0 0 3.6040 -4.7608 1.2156 H 0 0 -2.4236 -4.8577 1.8207 H 0 0 -0.9962 -5.4662 2.6621 H 0 0 -1.5657 -6.2705 1.1828 H 0 0 3.3801 3.2996 2.7911 H 0 0 2.4322 4.7770 2.6318 H 0 0 3.5522 4.3225 1.3470 H 0 0 -0.4454 6.3361 1.9653 H 0 0 -3.3715 3.1860 -0.0288 H 0 0 -2.2777 4.0322 0.9963 H 0 0 -4.9630 2.7604 2.9945 H 0 0 -4.7057 0.5134 -2.7556 H 0 0 -3.0010 0.2290 -3.0730 H 0 0 -3.5305 2.3133 -4.0939 H 0 0 -2.5894 2.7314 -2.6494 H 0 0 -5.0632 5.1120 -2.4975 H 0 0 -5.7046 -0.3775 0.2848 H 0 0 -4.3803 -0.3534 1.4622 H 0 0 -4.9872 -1.8943 0.8422 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 89 > 5.09078 > 128.68299 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.6107 3.1565 2.0750 C 0 0 -1.1134 1.9290 1.4346 C 0 0 0.0413 1.3067 0.9922 N 0 0 1.1897 2.0002 1.3027 C 0 0 0.7344 3.2139 1.9866 C 0 0 2.4833 1.7168 1.0911 C 0 0 2.9753 0.4675 0.4716 C 0 0 2.2563 -0.5676 0.1529 N 0 0 3.1463 -1.5000 -0.3313 C 0 0 4.4788 -0.9214 -0.2879 C 0 0 4.4250 0.3245 0.2046 C 0 0 2.8462 -2.7429 -0.7418 C 0 0 1.5343 -3.2896 -0.7789 C 0 0 0.4620 -2.4728 -1.0471 N 0 0 -0.6907 -3.2073 -1.1302 C 0 0 -0.3735 -4.5355 -0.8844 C 0 0 1.0453 -4.5857 -0.6788 C 0 0 -1.8910 -2.5663 -1.5103 C 0 0 -2.3904 -1.4652 -0.9272 C 0 0 -1.9296 -0.7110 0.1342 N 0 0 -2.8983 0.2638 0.5995 C 0 0 3 0 0 0 -3.7390 0.5076 -0.6929 C 0 0 2 0 0 0 -3.7179 -0.8758 -1.3940 C 0 0 2 0 0 0 -2.3992 1.5135 1.3163 C 0 0 5.5076 1.3108 0.4690 C 0 0 5.5783 2.3869 -0.6045 C 0 0 5.6921 -1.6549 -0.7546 C 0 0 1.8813 -5.7173 -0.4098 C 0 0 1.6858 -6.9753 -0.8233 C 0 0 -1.3460 -5.6640 -0.8556 C 0 0 1.6551 4.2866 2.4667 C 0 0 -1.3568 4.2527 2.6895 C 0 0 -1.8736 5.1731 2.0784 O 0 0 -1.3528 4.1063 4.0337 O 0 0 -3.5747 2.2704 1.9300 C 0 0 -3.7070 2.0933 3.4272 C 0 0 -3.2414 0.8995 3.8641 O 0 0 -4.2375 2.9167 4.1622 O 0 0 -3.2578 1.6554 -1.6151 C 0 0 -1.8880 1.4934 -2.2782 C 0 0 -1.5035 2.7202 -3.0696 C 0 0 -0.2454 2.5808 -3.5615 O 0 0 -2.2016 3.7040 -3.2627 O 0 0 -3.7446 -0.7650 -2.4843 H 0 0 -4.9032 -1.7423 -0.9581 C 0 0 -4.7684 0.7625 -0.4079 H 0 0 0.0491 0.4306 0.4943 H 0 0 3.2413 2.4191 1.4197 H 0 0 3.6483 -3.4079 -1.0522 H 0 0 0.5220 -1.4760 -1.2084 H 0 0 -2.4633 -3.0426 -2.3033 H 0 0 -1.1968 -1.0788 0.7281 H 0 0 -3.5325 -0.2746 1.3191 H 0 0 6.4795 0.8081 0.5241 H 0 0 5.3699 1.7723 1.4528 H 0 0 4.6455 2.9560 -0.6696 H 0 0 5.7787 1.9493 -1.5884 H 0 0 6.3859 3.0909 -0.3790 H 0 0 5.8651 -2.5441 -0.1395 H 0 0 6.5960 -1.0413 -0.7058 H 0 0 5.5756 -1.9690 -1.7974 H 0 0 2.7877 -5.5344 0.1648 H 0 0 2.4020 -7.7486 -0.5644 H 0 0 0.8403 -7.2698 -1.4328 H 0 0 -1.1116 -6.3645 -0.0480 H 0 0 -1.3320 -6.2030 -1.8081 H 0 0 -2.3672 -5.3077 -0.6855 H 0 0 2.3523 3.8907 3.2125 H 0 0 1.1208 5.1201 2.9321 H 0 0 2.2323 4.6994 1.6325 H 0 0 -1.8359 4.8323 4.4828 H 0 0 -4.5275 1.9356 1.5045 H 0 0 -3.5186 3.3334 1.6874 H 0 0 -3.3623 0.7917 4.8315 H 0 0 -3.2833 2.5989 -1.0558 H 0 0 -4.0058 1.7761 -2.4111 H 0 0 -1.8963 0.6459 -2.9710 H 0 0 -1.1122 1.3348 -1.5271 H 0 0 0.0302 3.3640 -4.0839 H 0 0 -5.8488 -1.2617 -1.2310 H 0 0 -4.9124 -1.9137 0.1238 H 0 0 -4.8762 -2.7207 -1.4499 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 90 > 5.11398 > 128.70619 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4492 2.9313 2.4802 C 0 0 -1.0056 1.7872 1.7346 C 0 0 0.1071 1.2382 1.1204 N 0 0 1.2737 1.9166 1.3930 C 0 0 0.8818 3.0206 2.2738 C 0 0 2.5401 1.6907 1.0140 C 0 0 2.9767 0.5252 0.2161 C 0 0 2.2677 -0.5306 -0.0532 N 0 0 3.1099 -1.3734 -0.7437 C 0 0 4.3962 -0.7135 -0.8858 C 0 0 4.3652 0.4891 -0.2940 C 0 0 2.8097 -2.6070 -1.1812 C 0 0 1.5390 -3.2248 -1.0304 C 0 0 0.4008 -2.4621 -1.1301 N 0 0 -0.7145 -3.2539 -1.0600 C 0 0 -0.3001 -4.5653 -0.8767 C 0 0 1.1351 -4.5446 -0.8781 C 0 0 -1.9824 -2.6684 -1.2733 C 0 0 -2.4406 -1.5796 -0.6364 C 0 0 -1.8820 -0.8052 0.3636 N 0 0 -2.8221 0.1561 0.9128 C 0 0 3 0 0 0 -3.7630 0.3945 -0.3046 C 0 0 2 0 0 0 -3.8180 -1.0092 -0.9676 C 0 0 2 0 0 0 -2.2972 1.3787 1.6597 C 0 0 5.4033 1.5503 -0.2002 C 0 0 6.1985 1.4622 1.0942 C 0 0 5.5515 -1.3364 -1.5957 C 0 0 2.0583 -5.6320 -0.7497 C 0 0 1.8679 -6.8980 -1.1407 C 0 0 -1.2018 -5.7417 -0.7260 C 0 0 1.8517 4.0014 2.8459 C 0 0 -1.1154 3.8566 3.3970 C 0 0 -1.4288 3.5940 4.5463 O 0 0 -1.2917 5.0538 2.7936 O 0 0 -3.4257 2.0413 2.4494 C 0 0 -3.8993 3.3622 1.8820 C 0 0 -5.0296 3.7580 2.5249 O 0 0 -3.3633 4.0201 1.0045 O 0 0 -3.3344 1.4885 -1.3120 C 0 0 -2.0074 1.3043 -2.0433 C 0 0 -1.7105 2.5120 -2.8916 C 0 0 -1.0733 3.4682 -2.1716 O 0 0 -2.0222 2.6330 -4.0675 O 0 0 -3.9636 -0.9244 -2.0512 H 0 0 -4.9442 -1.8683 -0.3865 C 0 0 -4.7577 0.6828 0.0609 H 0 0 0.0707 0.4344 0.5133 H 0 0 3.3246 2.3636 1.3428 H 0 0 3.5776 -3.2043 -1.6658 H 0 0 0.3883 -1.4630 -1.2888 H 0 0 -2.6280 -3.1619 -1.9964 H 0 0 -1.0824 -1.1506 0.8797 H 0 0 -3.3878 -0.4177 1.6629 H 0 0 4.9440 2.5412 -0.2894 H 0 0 6.0969 1.4779 -1.0459 H 0 0 6.7219 0.5031 1.1710 H 0 0 5.5541 1.5680 1.9727 H 0 0 6.9491 2.2584 1.1296 H 0 0 6.4416 -0.7009 -1.5798 H 0 0 5.3026 -1.5257 -2.6451 H 0 0 5.8274 -2.2862 -1.1250 H 0 0 3.0311 -5.4028 -0.3179 H 0 0 2.6549 -7.6323 -1.0018 H 0 0 0.9563 -7.2355 -1.6184 H 0 0 -0.8243 -6.4303 0.0359 H 0 0 -1.2899 -6.2777 -1.6760 H 0 0 -2.2070 -5.4382 -0.4152 H 0 0 2.6244 3.4868 3.4268 H 0 0 1.3742 4.7226 3.5157 H 0 0 2.3364 4.5719 2.0467 H 0 0 -1.7247 5.7031 3.3878 H 0 0 -3.1376 2.1726 3.4951 H 0 0 -4.3012 1.3793 2.4753 H 0 0 -5.3553 4.6204 2.1897 H 0 0 -3.3290 2.4568 -0.8085 H 0 0 -4.1272 1.5728 -2.0684 H 0 0 -2.0310 0.4346 -2.7084 H 0 0 -1.1683 1.1573 -1.3600 H 0 0 -0.8872 4.2669 -2.7097 H 0 0 -5.9155 -1.3931 -0.5601 H 0 0 -4.8335 -2.0240 0.6918 H 0 0 -4.9687 -2.8543 -0.8630 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 91 > 5.17635000000001 > 128.76856 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2629 3.1575 2.1536 C 0 0 -0.8464 1.9854 1.4776 C 0 0 0.2665 1.3164 0.9925 N 0 0 1.4582 1.9225 1.3260 C 0 0 1.0823 3.1345 2.0587 C 0 0 2.7330 1.5726 1.0977 C 0 0 3.1549 0.3280 0.4220 C 0 0 2.3930 -0.6859 0.1396 N 0 0 3.2257 -1.6274 -0.4232 C 0 0 4.5701 -1.0786 -0.4639 C 0 0 4.5792 0.1584 0.0539 C 0 0 2.8624 -2.8532 -0.8351 C 0 0 1.5311 -3.3476 -0.7860 C 0 0 0.4962 -2.4838 -1.0616 N 0 0 -0.6974 -3.1529 -1.0987 C 0 0 -0.4451 -4.4857 -0.8176 C 0 0 0.9696 -4.6035 -0.6013 C 0 0 -1.8591 -2.4509 -1.4880 C 0 0 -2.2889 -1.3146 -0.9166 C 0 0 -1.7922 -0.5872 0.1476 N 0 0 -2.7132 0.4409 0.5995 C 0 0 3 0 0 0 -3.4800 0.7614 -0.7241 C 0 0 2 0 0 0 -3.5650 -0.6348 -1.4032 C 0 0 2 0 0 0 -2.1544 1.6417 1.3613 C 0 0 5.6984 1.1182 0.2556 C 0 0 5.7026 2.2239 -0.7899 C 0 0 5.7293 -1.8287 -1.0302 C 0 0 1.6542 -5.8254 -0.3014 C 0 0 2.8007 -5.9636 0.3763 C 0 0 -1.4506 -5.5838 -0.7654 C 0 0 2.0701 4.1331 2.5663 C 0 0 -0.9256 4.2926 2.7904 C 0 0 -1.3126 5.2895 2.2029 O 0 0 -1.0138 4.0822 4.1224 O 0 0 -3.2965 2.4324 1.9903 C 0 0 -3.8170 1.7329 3.2228 C 0 0 -2.9251 1.7806 4.2412 O 0 0 -4.9082 1.1853 3.3002 O 0 0 -2.7507 1.7942 -1.6172 C 0 0 -3.5824 2.2195 -2.8269 C 0 0 -2.8216 3.2045 -3.6727 C 0 0 -2.8932 4.4542 -3.1536 O 0 0 -2.2026 2.9191 -4.6876 O 0 0 -3.5614 -0.5544 -2.4947 H 0 0 -4.8197 -1.3976 -0.9703 C 0 0 -4.4817 1.1476 -0.4976 H 0 0 0.2168 0.4642 0.4566 H 0 0 3.5322 2.2136 1.4532 H 0 0 3.6157 -3.5345 -1.2208 H 0 0 0.6090 -1.5005 -1.2701 H 0 0 -2.4527 -2.8964 -2.2830 H 0 0 -1.0949 -1.0011 0.7542 H 0 0 -3.4068 -0.0721 1.2800 H 0 0 6.6618 0.5978 0.2160 H 0 0 5.6502 1.5535 1.2598 H 0 0 4.7844 2.8188 -0.7537 H 0 0 5.8006 1.8110 -1.7997 H 0 0 6.5467 2.9002 -0.6195 H 0 0 5.9143 -2.7434 -0.4576 H 0 0 6.6520 -1.2421 -1.0176 H 0 0 5.5382 -2.1022 -2.0735 H 0 0 1.1741 -6.7456 -0.6293 H 0 0 3.2110 -6.9535 0.5492 H 0 0 3.3470 -5.1226 0.7870 H 0 0 -2.4743 -5.1966 -0.7809 H 0 0 -1.3343 -6.1702 0.1519 H 0 0 -1.3279 -6.2527 -1.6233 H 0 0 2.7470 3.6702 3.2921 H 0 0 1.5914 4.9805 3.0659 H 0 0 2.6651 4.5391 1.7412 H 0 0 -1.4459 4.8316 4.5850 H 0 0 -4.1274 2.5303 1.2822 H 0 0 -3.0665 3.4609 2.2530 H 0 0 -3.2616 1.3273 5.0434 H 0 0 -1.7828 1.4013 -1.9530 H 0 0 -2.5277 2.6959 -1.0352 H 0 0 -4.5306 2.6741 -2.5178 H 0 0 -3.8393 1.3701 -3.4673 H 0 0 -2.3929 5.1019 -3.6944 H 0 0 -5.7204 -0.8428 -1.2536 H 0 0 -4.8525 -1.5626 0.1120 H 0 0 -4.8684 -2.3783 -1.4561 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 92 > 5.21776 > 128.80997 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.8155 3.4160 1.8153 C 0 0 0.1164 2.4907 0.9114 C 0 0 1.1222 1.6459 0.4803 N 0 0 2.3511 1.9364 1.0223 C 0 0 2.1330 3.1187 1.8589 C 0 0 3.5198 1.2939 0.8868 C 0 0 3.6018 -0.0034 0.1827 C 0 0 2.6472 -0.8863 0.1291 N 0 0 3.1907 -1.9782 -0.5057 C 0 0 4.5646 -1.6568 -0.8588 C 0 0 4.8713 -0.4170 -0.4465 C 0 0 2.5700 -3.1536 -0.7000 C 0 0 1.2327 -3.4077 -0.2892 C 0 0 0.2500 -2.5099 -0.6290 N 0 0 -0.9803 -2.9600 -0.2174 C 0 0 -0.7928 -4.1788 0.4217 C 0 0 0.6127 -4.4698 0.3529 C 0 0 -2.1415 -2.2360 -0.5899 C 0 0 -2.2719 -0.8994 -0.5270 C 0 0 -1.4109 0.0440 -0.0319 N 0 0 -1.6607 1.3994 -0.4835 C 0 0 3 0 0 0 -3.1730 1.3269 -0.8736 C 0 0 2 0 0 0 -3.4700 -0.1824 -1.1278 C 0 0 2 0 0 0 -1.1917 2.4384 0.5488 C 0 0 6.1290 0.3705 -0.5397 C 0 0 6.0523 1.4491 -1.6102 C 0 0 5.4513 -2.6131 -1.5834 C 0 0 1.3317 -5.6106 0.8358 C 0 0 0.8647 -6.8574 0.9734 C 0 0 -1.8710 -5.0058 1.0327 C 0 0 3.2180 3.7810 2.6389 C 0 0 0.2621 4.5022 2.6207 C 0 0 0.3470 5.6874 2.3453 O 0 0 -0.3235 3.9927 3.7273 O 0 0 -2.2291 3.4166 1.0605 C 0 0 -2.9506 2.8566 2.2660 C 0 0 -3.8676 3.7541 2.7125 O 0 0 -2.7648 1.7661 2.7849 O 0 0 -3.4605 2.2265 -2.0981 C 0 0 -4.9464 2.4208 -2.4057 C 0 0 -5.5169 1.3754 -3.3321 C 0 0 -6.8585 1.2705 -3.1551 O 0 0 -4.8922 0.7323 -4.1622 O 0 0 -3.4962 -0.3917 -2.2032 H 0 0 -4.7902 -0.6097 -0.4816 C 0 0 -3.7974 1.6569 -0.0360 H 0 0 0.9784 0.8924 -0.1745 H 0 0 4.4238 1.6572 1.3624 H 0 0 3.1092 -3.9866 -1.1430 H 0 0 0.4064 -1.6591 -1.1532 H 0 0 -2.9584 -2.8248 -1.0001 H 0 0 -0.5418 -0.2371 0.4025 H 0 0 -1.0770 1.5620 -1.4010 H 0 0 6.9766 -0.2860 -0.7647 H 0 0 6.3623 0.8259 0.4290 H 0 0 5.2610 2.1747 -1.3965 H 0 0 5.8581 1.0139 -2.5964 H 0 0 7.0003 1.9941 -1.6633 H 0 0 5.6256 -3.5102 -0.9802 H 0 0 6.4279 -2.1800 -1.8173 H 0 0 4.9979 -2.9146 -2.5337 H 0 0 2.3797 -5.4595 1.0898 H 0 0 1.5176 -7.6435 1.3394 H 0 0 -0.1488 -7.1390 0.7162 H 0 0 -2.7650 -4.4086 1.2401 H 0 0 -1.5440 -5.4356 1.9846 H 0 0 -2.1573 -5.8172 0.3563 H 0 0 3.6732 3.0767 3.3431 H 0 0 2.8525 4.6318 3.2216 H 0 0 3.9977 4.1566 1.9679 H 0 0 -0.6970 4.6956 4.3005 H 0 0 -2.9621 3.6606 0.2885 H 0 0 -1.7885 4.3768 1.3301 H 0 0 -4.3541 3.4178 3.4951 H 0 0 -2.9259 1.8438 -2.9760 H 0 0 -3.0382 3.2195 -1.9024 H 0 0 -5.0846 3.3837 -2.9119 H 0 0 -5.5241 2.4483 -1.4753 H 0 0 -7.2548 0.6092 -3.7615 H 0 0 -5.6246 0.0008 -0.8367 H 0 0 -4.7502 -0.5153 0.6098 H 0 0 -5.0265 -1.6527 -0.7166 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 93 > 5.25194000000002 > 128.84415 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2410 3.2057 2.0811 C 0 0 -0.8103 1.9875 1.4792 C 0 0 0.3003 1.3487 0.9511 N 0 0 1.4828 2.0077 1.2057 C 0 0 1.0970 3.2334 1.9103 C 0 0 2.7578 1.6882 0.9385 C 0 0 3.1949 0.4182 0.3206 C 0 0 2.4421 -0.6072 0.0541 N 0 0 3.2917 -1.5685 -0.4474 C 0 0 4.6358 -1.0178 -0.4729 C 0 0 4.6291 0.2360 0.0018 C 0 0 2.9465 -2.8105 -0.8242 C 0 0 1.6198 -3.3199 -0.8000 C 0 0 0.5654 -2.4754 -1.0497 N 0 0 -0.6129 -3.1713 -1.0680 C 0 0 -0.3301 -4.5036 -0.8040 C 0 0 1.0938 -4.5965 -0.6502 C 0 0 -1.8019 -2.4919 -1.4143 C 0 0 -2.2417 -1.3713 -0.8201 C 0 0 -1.7257 -0.6354 0.2286 N 0 0 -2.6590 0.3594 0.7266 C 0 0 3 0 0 0 -3.4969 0.6585 -0.5588 C 0 0 2 0 0 0 -3.5591 -0.7323 -1.2483 C 0 0 2 0 0 0 -2.1056 1.5833 1.4543 C 0 0 5.7321 1.2248 0.1404 C 0 0 6.3277 1.2263 1.5406 C 0 0 5.8161 -1.7868 -0.9657 C 0 0 1.9040 -5.7473 -0.3832 C 0 0 1.6498 -7.0110 -0.7440 C 0 0 -1.3374 -5.5973 -0.7110 C 0 0 2.0670 4.2945 2.3146 C 0 0 -0.9213 4.3505 2.6821 C 0 0 -1.4308 5.2637 2.0534 O 0 0 -0.8763 4.2535 4.0295 O 0 0 -3.2365 2.3186 2.1637 C 0 0 -3.5853 1.6181 3.4546 C 0 0 -2.6699 1.8695 4.4211 O 0 0 -4.5621 0.8993 3.6138 O 0 0 -2.8544 1.7319 -1.4704 C 0 0 -3.7361 2.1027 -2.6620 C 0 0 -3.1369 3.2544 -3.4227 C 0 0 -2.1433 2.8332 -4.2431 O 0 0 -3.4830 4.4214 -3.3090 O 0 0 -3.6041 -0.6435 -2.3382 H 0 0 -4.7684 -1.5412 -0.7713 C 0 0 -4.5015 1.0021 -0.2821 H 0 0 0.2582 0.4701 0.4592 H 0 0 3.5485 2.3696 1.2329 H 0 0 3.7176 -3.5006 -1.1569 H 0 0 0.6516 -1.4853 -1.2381 H 0 0 -2.4135 -2.9488 -2.1890 H 0 0 -0.9921 -1.0311 0.8035 H 0 0 -3.3013 -0.1765 1.4386 H 0 0 5.3775 2.2292 -0.1166 H 0 0 6.5286 1.0085 -0.5807 H 0 0 6.7466 0.2461 1.7925 H 0 0 5.5796 1.4801 2.2984 H 0 0 7.1345 1.9634 1.6053 H 0 0 5.9488 -2.7051 -0.3837 H 0 0 6.7471 -1.2187 -0.8830 H 0 0 5.6884 -2.0563 -2.0194 H 0 0 2.8421 -5.5769 0.1426 H 0 0 2.3536 -7.7981 -0.4926 H 0 0 0.7679 -7.2974 -1.3037 H 0 0 -1.1033 -6.2770 0.1142 H 0 0 -1.3662 -6.1686 -1.6440 H 0 0 -2.3419 -5.2023 -0.5268 H 0 0 2.7956 3.8977 3.0293 H 0 0 1.5789 5.1498 2.7912 H 0 0 2.6059 4.6768 1.4411 H 0 0 -1.3191 5.0120 4.4663 H 0 0 -4.1369 2.3406 1.5389 H 0 0 -3.0537 3.3676 2.3780 H 0 0 -2.8876 1.4093 5.2595 H 0 0 -1.8711 1.3993 -1.8262 H 0 0 -2.6767 2.6475 -0.8937 H 0 0 -4.7342 2.4063 -2.3252 H 0 0 -3.8799 1.2678 -3.3546 H 0 0 -1.7388 3.5771 -4.7383 H 0 0 -5.6987 -1.0195 -1.0205 H 0 0 -4.7547 -1.7075 0.3111 H 0 0 -4.7992 -2.5226 -1.2571 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 94 > 5.26472000000001 > 128.85693 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4522 2.8462 2.5887 C 0 0 -1.0035 1.7366 1.7887 C 0 0 0.1214 1.1734 1.2106 N 0 0 1.2912 1.8153 1.5501 C 0 0 0.8885 2.9048 2.4442 C 0 0 2.5667 1.5708 1.2157 C 0 0 3.0088 0.4220 0.3970 C 0 0 2.2910 -0.6150 0.0818 N 0 0 3.1394 -1.4552 -0.6039 C 0 0 4.4410 -0.8152 -0.6908 C 0 0 4.4092 0.3790 -0.0816 C 0 0 2.8307 -2.6745 -1.0746 C 0 0 1.5437 -3.2680 -0.9738 C 0 0 0.4265 -2.4811 -1.1140 N 0 0 -0.7068 -3.2493 -1.0878 C 0 0 -0.3273 -4.5694 -0.8929 C 0 0 1.1071 -4.5792 -0.8414 C 0 0 -1.9522 -2.6348 -1.3464 C 0 0 -2.4142 -1.5466 -0.7111 C 0 0 -1.8810 -0.8016 0.3243 N 0 0 -2.8220 0.1703 0.8527 C 0 0 3 0 0 0 -3.7087 0.4495 -0.3959 C 0 0 2 0 0 0 -3.7641 -0.9404 -1.0885 C 0 0 2 0 0 0 -2.3008 1.3660 1.6447 C 0 0 5.4757 1.3976 0.1172 C 0 0 5.3211 2.5812 -0.8264 C 0 0 5.6023 -1.4433 -1.3867 C 0 0 2.0018 -5.6862 -0.6828 C 0 0 1.7994 -6.9463 -1.0865 C 0 0 -1.2582 -5.7267 -0.7785 C 0 0 1.8572 3.8411 3.0890 C 0 0 -1.1339 3.7596 3.5064 C 0 0 -1.5119 3.4667 4.6286 O 0 0 -1.2432 4.9828 2.9400 O 0 0 -3.4476 2.0471 2.3909 C 0 0 -3.8418 3.3999 1.8374 C 0 0 -4.9800 3.8290 2.4444 O 0 0 -3.2445 4.0526 0.9963 O 0 0 -3.2212 1.5526 -1.3656 C 0 0 -1.8664 1.3593 -2.0412 C 0 0 -1.5104 2.5778 -2.8501 C 0 0 -2.0762 2.5300 -4.0809 O 0 0 -0.8218 3.5045 -2.4478 O 0 0 -3.8613 -0.8321 -2.1754 H 0 0 -4.9313 -1.7859 -0.5728 C 0 0 -4.7117 0.7501 -0.0647 H 0 0 0.0914 0.3890 0.5783 H 0 0 3.3513 2.2171 1.5934 H 0 0 3.6016 -3.2781 -1.5463 H 0 0 0.4413 -1.4817 -1.2697 H 0 0 -2.5762 -3.1038 -2.1038 H 0 0 -1.1117 -1.1745 0.8666 H 0 0 -3.4298 -0.4038 1.5689 H 0 0 6.4647 0.9534 -0.0402 H 0 0 5.4803 1.7451 1.1561 H 0 0 4.3686 3.0987 -0.6740 H 0 0 5.3705 2.2606 -1.8726 H 0 0 6.1259 3.3039 -0.6575 H 0 0 5.8952 -2.3719 -0.8859 H 0 0 6.4797 -0.7912 -1.4071 H 0 0 5.3508 -1.6726 -2.4276 H 0 0 2.9622 -5.4793 -0.2135 H 0 0 2.5648 -7.6980 -0.9215 H 0 0 0.8995 -7.2624 -1.5994 H 0 0 -0.9221 -6.4262 -0.0069 H 0 0 -1.3252 -6.2570 -1.7335 H 0 0 -2.2667 -5.4027 -0.5010 H 0 0 2.5861 3.2886 3.6913 H 0 0 1.3690 4.5582 3.7554 H 0 0 2.3958 4.4181 2.3302 H 0 0 -1.6826 5.6248 3.5373 H 0 0 -3.2127 2.1382 3.4538 H 0 0 -4.3460 1.4178 2.3491 H 0 0 -5.2562 4.7112 2.1164 H 0 0 -3.2212 2.5132 -0.8468 H 0 0 -3.9812 1.6610 -2.1521 H 0 0 -1.8573 0.4881 -2.7045 H 0 0 -1.0632 1.2139 -1.3155 H 0 0 -1.8611 3.3259 -4.6124 H 0 0 -5.8841 -1.2841 -0.7726 H 0 0 -4.8664 -1.9688 0.5051 H 0 0 -4.9588 -2.7599 -1.0733 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 95 > 5.28234 > 128.87455 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.8212 3.4926 1.5711 C 0 0 0.1098 2.5238 0.7238 C 0 0 1.1148 1.6740 0.3000 N 0 0 2.3546 2.0019 0.7947 C 0 0 2.1434 3.2137 1.5895 C 0 0 3.5285 1.3702 0.6527 C 0 0 3.6104 0.0426 0.0083 C 0 0 2.6636 -0.8502 0.0103 N 0 0 3.2049 -1.9624 -0.5907 C 0 0 4.5648 -1.6410 -0.9914 C 0 0 4.8734 -0.3891 -0.6197 C 0 0 2.5926 -3.1508 -0.7210 C 0 0 1.2709 -3.3984 -0.2599 C 0 0 0.2670 -2.5355 -0.6265 N 0 0 -0.9445 -2.9726 -0.1502 C 0 0 -0.7225 -4.1469 0.5574 C 0 0 0.6844 -4.4256 0.4653 C 0 0 -2.1242 -2.2829 -0.5288 C 0 0 -2.2705 -0.9464 -0.5219 C 0 0 -1.4090 0.0268 -0.0891 N 0 0 -1.6926 1.3612 -0.5813 C 0 0 3 0 0 0 -3.2161 1.2525 -0.9190 C 0 0 2 0 0 0 -3.4934 -0.2688 -1.1194 C 0 0 2 0 0 0 -1.2070 2.4433 0.3984 C 0 0 6.1063 0.4173 -0.8167 C 0 0 7.0669 0.2902 0.3564 C 0 0 5.4486 -2.6111 -1.7001 C 0 0 1.4338 -5.5231 0.9992 C 0 0 0.9878 -6.7610 1.2445 C 0 0 -1.7716 -4.9433 1.2535 C 0 0 3.2397 3.9184 2.3144 C 0 0 0.2767 4.6037 2.3477 C 0 0 0.3380 5.7777 2.0217 O 0 0 -0.2702 4.1332 3.4906 O 0 0 -2.2418 3.4293 0.9012 C 0 0 -2.9157 2.9122 2.1523 C 0 0 -3.8434 3.8075 2.5801 O 0 0 -2.6864 1.8544 2.7191 O 0 0 -3.5607 2.1086 -2.1604 C 0 0 -5.0597 2.2873 -2.4099 C 0 0 -5.6664 1.2123 -3.2778 C 0 0 -7.0046 1.1343 -3.0627 O 0 0 -5.0718 0.5258 -4.0949 O 0 0 -3.5380 -0.5120 -2.1872 H 0 0 -4.7924 -0.6975 -0.4327 C 0 0 -3.8175 1.5966 -0.0701 H 0 0 0.9640 0.8936 -0.3208 H 0 0 4.4403 1.7664 1.0855 H 0 0 3.1279 -3.9962 -1.1443 H 0 0 0.3971 -1.7152 -1.2039 H 0 0 -2.9420 -2.9006 -0.8915 H 0 0 -0.5248 -0.2259 0.3320 H 0 0 -1.1412 1.4987 -1.5227 H 0 0 5.8494 1.4714 -0.9717 H 0 0 6.6201 0.1031 -1.7326 H 0 0 7.3901 -0.7476 0.4921 H 0 0 6.6087 0.6277 1.2916 H 0 0 7.9593 0.8995 0.1800 H 0 0 5.5983 -3.5113 -1.0945 H 0 0 6.4386 -2.1941 -1.9080 H 0 0 5.0080 -2.9046 -2.6587 H 0 0 2.4890 -5.3450 1.2005 H 0 0 1.6649 -7.5120 1.6391 H 0 0 -0.0313 -7.0702 1.0488 H 0 0 -1.4134 -5.3001 2.2242 H 0 0 -2.0632 -5.8039 0.6436 H 0 0 -2.6694 -4.3456 1.4427 H 0 0 3.7206 3.2479 3.0342 H 0 0 2.8796 4.7883 2.8716 H 0 0 3.9982 4.2745 1.6097 H 0 0 -0.6375 4.8540 4.0455 H 0 0 -3.0032 3.6296 0.1444 H 0 0 -1.8070 4.4061 1.1145 H 0 0 -4.2991 3.4986 3.3921 H 0 0 -3.0621 1.6990 -3.0473 H 0 0 -3.1361 3.1098 -2.0170 H 0 0 -5.2228 3.2335 -2.9395 H 0 0 -5.5973 2.3416 -1.4569 H 0 0 -7.4260 0.4542 -3.6303 H 0 0 -5.6433 -0.1076 -0.7825 H 0 0 -4.7285 -0.5763 0.6550 H 0 0 -5.0197 -1.7490 -0.6374 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 96 > 5.32345000000001 > 128.91566 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2125 2.8109 2.6266 C 0 0 -0.7884 1.7003 1.8482 C 0 0 0.3205 1.1328 1.2401 N 0 0 1.5035 1.7599 1.5655 C 0 0 1.1232 2.8679 2.4466 C 0 0 2.7767 1.4892 1.2408 C 0 0 3.2136 0.3064 0.4693 C 0 0 2.4813 -0.7248 0.1710 N 0 0 3.3293 -1.6103 -0.4563 C 0 0 4.6475 -1.0040 -0.5279 C 0 0 4.6253 0.2146 0.0316 C 0 0 3.0018 -2.8385 -0.8907 C 0 0 1.6919 -3.3841 -0.8154 C 0 0 0.6134 -2.5592 -1.0196 N 0 0 -0.5509 -3.2776 -1.0054 C 0 0 -0.2344 -4.6054 -0.7595 C 0 0 1.1970 -4.6716 -0.6562 C 0 0 -1.7535 -2.6093 -1.3226 C 0 0 -2.2005 -1.5133 -0.6898 C 0 0 -1.6999 -0.8203 0.3964 N 0 0 -2.6312 0.1787 0.8936 C 0 0 3 0 0 0 -3.3935 0.5465 -0.4162 C 0 0 2 0 0 0 -3.4918 -0.8305 -1.1334 C 0 0 2 0 0 0 -2.0901 1.3330 1.7356 C 0 0 5.7078 1.2184 0.2192 C 0 0 5.6000 2.3687 -0.7710 C 0 0 5.8125 -1.6858 -1.1645 C 0 0 2.0407 -5.8065 -0.4289 C 0 0 1.7944 -7.0754 -0.7764 C 0 0 -1.2170 -5.7188 -0.6442 C 0 0 2.1014 3.8316 3.0335 C 0 0 -0.8690 3.7727 3.5096 C 0 0 -1.2932 4.8632 3.1669 O 0 0 -0.8892 3.2839 4.7712 O 0 0 -3.2231 1.9969 2.5150 C 0 0 -4.0134 2.9913 1.6980 C 0 0 -3.2379 3.9884 1.2128 O 0 0 -5.2217 2.9261 1.5156 O 0 0 -2.6445 1.5816 -1.2919 C 0 0 -3.5098 2.1039 -2.4427 C 0 0 -2.7945 3.1650 -3.2424 C 0 0 -3.6104 3.6419 -4.2174 O 0 0 -1.6502 3.5546 -3.0652 O 0 0 -3.5111 -0.7148 -2.2222 H 0 0 -4.7343 -1.6124 -0.7015 C 0 0 -4.3902 0.9356 -0.1797 H 0 0 0.2714 0.3406 0.6184 H 0 0 3.5683 2.1318 1.6105 H 0 0 3.7684 -3.4819 -1.3144 H 0 0 0.6743 -1.5667 -1.2054 H 0 0 -2.3485 -3.0329 -2.1282 H 0 0 -0.9747 -1.2332 0.9697 H 0 0 -3.3199 -0.3782 1.5451 H 0 0 6.6908 0.7493 0.1022 H 0 0 5.6952 1.6047 1.2441 H 0 0 4.6573 2.9136 -0.6575 H 0 0 5.6619 2.0077 -1.8034 H 0 0 6.4183 3.0787 -0.6133 H 0 0 6.0677 -2.6010 -0.6202 H 0 0 6.7061 -1.0559 -1.1838 H 0 0 5.5851 -1.9494 -2.2030 H 0 0 2.9999 -5.6173 0.0505 H 0 0 2.5254 -7.8479 -0.5593 H 0 0 0.8926 -7.3808 -1.2923 H 0 0 -0.9480 -6.3964 0.1720 H 0 0 -1.2598 -6.2871 -1.5785 H 0 0 -2.2237 -5.3437 -0.4323 H 0 0 2.8286 3.3081 3.6629 H 0 0 1.6196 4.5900 3.6577 H 0 0 2.6410 4.3617 2.2415 H 0 0 -1.3071 3.9104 5.3998 H 0 0 -2.9076 2.4819 3.4367 H 0 0 -3.9251 1.2273 2.8625 H 0 0 -3.7584 4.6372 0.6929 H 0 0 -1.7177 1.1529 -1.6941 H 0 0 -2.3379 2.4398 -0.6868 H 0 0 -4.4276 2.5456 -2.0386 H 0 0 -3.7754 1.2923 -3.1266 H 0 0 -3.1699 4.3334 -4.7561 H 0 0 -5.6426 -1.0537 -0.9514 H 0 0 -4.7474 -1.8131 0.3748 H 0 0 -4.7860 -2.5771 -1.2179 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 97 > 5.37996000000001 > 128.97217 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2431 2.7536 2.5142 C 0 0 -0.8011 1.6918 1.6580 C 0 0 0.3280 1.1058 1.1067 N 0 0 1.5063 1.6718 1.5430 C 0 0 1.1033 2.7656 2.4316 C 0 0 2.7893 1.3583 1.3085 C 0 0 3.2386 0.1806 0.5373 C 0 0 2.4958 -0.8166 0.1604 N 0 0 3.3544 -1.7094 -0.4423 C 0 0 4.6924 -1.1451 -0.4091 C 0 0 4.6736 0.0494 0.2003 C 0 0 3.0144 -2.9070 -0.9476 C 0 0 1.6855 -3.4103 -0.9718 C 0 0 0.6545 -2.5316 -1.2108 N 0 0 -0.5334 -3.1991 -1.3400 C 0 0 -0.2843 -4.5480 -1.1505 C 0 0 1.1240 -4.6776 -0.8987 C 0 0 -1.6760 -2.4665 -1.7274 C 0 0 -2.1306 -1.3771 -1.0886 C 0 0 -1.6988 -0.7483 0.0639 N 0 0 -2.6235 0.2785 0.5155 C 0 0 3 0 0 0 -3.2475 0.7286 -0.8434 C 0 0 2 0 0 0 -3.3459 -0.6189 -1.6144 C 0 0 2 0 0 0 -2.1032 1.3719 1.4474 C 0 0 5.7636 1.0313 0.4472 C 0 0 6.3838 0.8640 1.8268 C 0 0 5.8792 -1.8427 -0.9845 C 0 0 1.8055 -5.9168 -0.6719 C 0 0 2.9318 -6.1009 0.0285 C 0 0 -1.2842 -5.6499 -1.2201 C 0 0 2.0703 3.6771 3.1134 C 0 0 -0.9269 3.7263 3.3636 C 0 0 -1.2993 4.8304 3.0045 O 0 0 -1.0394 3.2295 4.6170 O 0 0 -3.2617 2.0254 2.1967 C 0 0 -4.0079 3.0479 1.3750 C 0 0 -3.2107 4.0701 0.9869 O 0 0 -5.2001 2.9806 1.1080 O 0 0 -2.3733 1.7628 -1.6013 C 0 0 -2.9895 2.2746 -2.9045 C 0 0 -4.2714 3.0287 -2.6676 C 0 0 -5.3216 2.4031 -3.2534 O 0 0 -4.3654 4.0646 -2.0252 O 0 0 -3.2681 -0.4738 -2.6960 H 0 0 -4.6566 -1.3514 -1.3171 C 0 0 -4.2429 1.1540 -0.6774 H 0 0 0.2956 0.3314 0.4617 H 0 0 3.5751 1.9546 1.7599 H 0 0 3.7837 -3.5549 -1.3588 H 0 0 0.7687 -1.5354 -1.3435 H 0 0 -2.2159 -2.8300 -2.5986 H 0 0 -1.0412 -1.2107 0.6792 H 0 0 -3.3934 -0.2663 1.0804 H 0 0 5.3888 2.0542 0.3279 H 0 0 6.5498 0.9227 -0.3087 H 0 0 6.8204 -0.1336 1.9453 H 0 0 5.6458 1.0070 2.6225 H 0 0 7.1814 1.5995 1.9727 H 0 0 6.0217 -2.8190 -0.5091 H 0 0 6.8044 -1.2776 -0.8384 H 0 0 5.7531 -1.9938 -2.0616 H 0 0 1.3408 -6.8111 -1.0828 H 0 0 3.3424 -7.0992 0.1417 H 0 0 3.4601 -5.2904 0.5164 H 0 0 -2.3097 -5.2671 -1.2116 H 0 0 -1.1768 -6.3239 -0.3641 H 0 0 -1.1452 -6.2293 -2.1385 H 0 0 2.7329 3.1110 3.7766 H 0 0 1.5720 4.4357 3.7243 H 0 0 2.6826 4.2082 2.3769 H 0 0 -1.4789 3.8632 5.2233 H 0 0 -2.9826 2.4829 3.1439 H 0 0 -3.9833 1.2532 2.4946 H 0 0 -3.7001 4.7350 0.4573 H 0 0 -1.3912 1.3314 -1.8317 H 0 0 -2.1828 2.6271 -0.9577 H 0 0 -3.1591 1.4617 -3.6169 H 0 0 -2.2962 2.9656 -3.3987 H 0 0 -6.1639 2.8830 -3.1033 H 0 0 -5.5125 -0.7407 -1.6238 H 0 0 -4.7727 -1.5849 -0.2537 H 0 0 -4.7085 -2.2956 -1.8700 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 98 > 5.40669 > 128.9989 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3282 2.8205 2.5826 C 0 0 -0.8948 1.7282 1.7718 C 0 0 0.2208 1.1750 1.1633 N 0 0 1.3981 1.8049 1.5036 C 0 0 1.0087 2.8848 2.4151 C 0 0 2.6721 1.5574 1.1650 C 0 0 3.1131 0.4061 0.3503 C 0 0 2.3955 -0.6312 0.0379 N 0 0 3.2450 -1.4748 -0.6434 C 0 0 4.5449 -0.8338 -0.7346 C 0 0 4.5151 0.3574 -0.1200 C 0 0 2.9312 -2.6930 -1.1139 C 0 0 1.6352 -3.2684 -1.0191 C 0 0 0.5339 -2.4629 -1.1770 N 0 0 -0.6140 -3.2080 -1.1566 C 0 0 -0.2621 -4.5328 -0.9440 C 0 0 1.1720 -4.5696 -0.8820 C 0 0 -1.8379 -2.5634 -1.4408 C 0 0 -2.2934 -1.4772 -0.7975 C 0 0 -1.7853 -0.7755 0.2797 N 0 0 -2.7249 0.2086 0.7911 C 0 0 3 0 0 0 -3.5117 0.5641 -0.5065 C 0 0 2 0 0 0 -3.6051 -0.8172 -1.2162 C 0 0 2 0 0 0 -2.1955 1.3667 1.6339 C 0 0 5.5634 1.4034 0.0195 C 0 0 6.3273 1.2803 1.3296 C 0 0 5.7082 -1.4588 -1.4286 C 0 0 2.0422 -5.6935 -0.7114 C 0 0 1.8291 -6.9417 -1.1451 C 0 0 -1.2154 -5.6715 -0.8258 C 0 0 1.9819 3.8251 3.0466 C 0 0 -0.9891 3.7353 3.5109 C 0 0 -1.3898 4.8519 3.2286 O 0 0 -1.0412 3.1696 4.7388 O 0 0 -3.3418 2.0435 2.3821 C 0 0 -4.0613 3.0844 1.5568 C 0 0 -3.2313 4.0621 1.1247 O 0 0 -5.2629 3.0691 1.3251 O 0 0 -2.7861 1.6023 -1.3986 C 0 0 -3.6800 2.1206 -2.5290 C 0 0 -2.9836 3.1742 -3.3548 C 0 0 -3.7957 3.5895 -4.3605 O 0 0 -1.8575 3.6103 -3.1692 O 0 0 -3.6510 -0.7060 -2.3046 H 0 0 -4.8249 -1.6177 -0.7538 C 0 0 -4.5087 0.9432 -0.2550 H 0 0 0.1779 0.4042 0.5148 H 0 0 3.4607 2.1951 1.5491 H 0 0 3.6978 -3.3036 -1.5841 H 0 0 0.5694 -1.4655 -1.3416 H 0 0 -2.4419 -2.9964 -2.2348 H 0 0 -1.0465 -1.1793 0.8423 H 0 0 -3.3947 -0.3600 1.4521 H 0 0 5.1173 2.4011 -0.0594 H 0 0 6.2747 1.3394 -0.8117 H 0 0 6.8349 0.3122 1.4016 H 0 0 5.6654 1.3808 2.1959 H 0 0 7.0888 2.0641 1.3956 H 0 0 5.9493 -2.4298 -0.9829 H 0 0 6.6103 -0.8433 -1.3629 H 0 0 5.4880 -1.6075 -2.4911 H 0 0 2.9908 -5.5108 -0.2094 H 0 0 2.5738 -7.7112 -0.9705 H 0 0 0.9394 -7.2285 -1.6928 H 0 0 -2.2127 -5.3280 -0.5312 H 0 0 -0.8839 -6.3851 -0.0650 H 0 0 -1.3064 -6.1923 -1.7841 H 0 0 2.7097 3.2770 3.6540 H 0 0 1.4962 4.5534 3.7026 H 0 0 2.5207 4.3909 2.2795 H 0 0 -1.4599 3.7633 5.3979 H 0 0 -3.0517 2.4922 3.3300 H 0 0 -4.0839 1.2894 2.6749 H 0 0 -3.7064 4.7403 0.5987 H 0 0 -1.8680 1.1764 -1.8236 H 0 0 -2.4667 2.4608 -0.8009 H 0 0 -4.5860 2.5681 -2.1055 H 0 0 -3.9648 1.3038 -3.1988 H 0 0 -3.3676 4.2763 -4.9150 H 0 0 -5.7472 -1.0761 -0.9883 H 0 0 -4.8130 -1.8121 0.3237 H 0 0 -4.8701 -2.5863 -1.2632 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 99 > 5.45086000000001 > 129.04307 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5464 3.4260 1.4896 C 0 0 -0.2572 2.4121 0.7919 C 0 0 0.6953 1.6128 0.1858 N 0 0 1.9862 2.0006 0.4550 C 0 0 1.8618 3.2167 1.2620 C 0 0 3.1460 1.4114 0.1303 C 0 0 3.1784 0.0621 -0.4725 C 0 0 2.2883 -0.8666 -0.2758 N 0 0 2.7743 -1.9843 -0.9137 C 0 0 4.0315 -1.6283 -1.5506 C 0 0 4.3373 -0.3484 -1.2872 C 0 0 2.2043 -3.2007 -0.8909 C 0 0 0.9861 -3.4725 -0.2112 C 0 0 -0.0970 -2.6687 -0.4791 N 0 0 -1.2197 -3.1301 0.1633 C 0 0 -0.8552 -4.2552 0.8858 C 0 0 0.5494 -4.4629 0.6559 C 0 0 -2.4624 -2.5060 -0.1097 C 0 0 -2.6582 -1.1762 -0.1020 C 0 0 -1.7975 -0.1696 0.2601 N 0 0 -2.1963 1.1589 -0.1747 C 0 0 3 0 0 0 -3.7406 0.9765 -0.2807 C 0 0 2 0 0 0 -3.9384 -0.5360 -0.6173 C 0 0 2 0 0 0 -1.6045 2.2468 0.7324 C 0 0 5.4809 0.4959 -1.7206 C 0 0 6.6294 0.4570 -0.7233 C 0 0 4.8308 -2.5947 -2.3575 C 0 0 1.3215 -5.5376 1.2047 C 0 0 2.6457 -5.5666 1.4018 C 0 0 -1.7562 -5.0988 1.7202 C 0 0 3.0335 3.9966 1.7550 C 0 0 0.0946 4.5335 2.3278 C 0 0 -0.0218 5.6884 1.9534 O 0 0 -0.1430 4.0841 3.5804 O 0 0 -2.5783 3.1255 1.4867 C 0 0 -2.9071 2.5236 2.8343 C 0 0 -3.7607 3.3383 3.5071 O 0 0 -2.4892 1.4666 3.2824 O 0 0 -4.4823 1.9013 -1.2746 C 0 0 -3.8858 2.0167 -2.6812 C 0 0 -2.8546 3.1140 -2.8102 C 0 0 -2.1728 2.9781 -3.9765 O 0 0 -2.6567 4.0185 -2.0135 O 0 0 -3.9808 -0.6807 -1.7032 H 0 0 -5.2187 -1.0879 0.0107 C 0 0 -4.1913 1.1377 0.7083 H 0 0 0.4718 0.8014 -0.3700 H 0 0 4.0992 1.8541 0.3966 H 0 0 2.6971 -4.0438 -1.3670 H 0 0 -0.0819 -1.8797 -1.1119 H 0 0 -3.2753 -3.1641 -0.4039 H 0 0 -0.8681 -0.3834 0.5980 H 0 0 -1.7834 1.3022 -1.1799 H 0 0 5.1535 1.5314 -1.8679 H 0 0 5.8464 0.1622 -2.6986 H 0 0 7.0156 -0.5612 -0.6058 H 0 0 6.3200 0.8179 0.2627 H 0 0 7.4521 1.0902 -1.0709 H 0 0 5.7578 -2.1518 -2.7338 H 0 0 4.2566 -2.9414 -3.2230 H 0 0 5.1109 -3.4640 -1.7534 H 0 0 0.7691 -6.4189 1.5255 H 0 0 3.1081 -6.4450 1.8412 H 0 0 3.2976 -4.7367 1.1573 H 0 0 -2.7346 -4.6291 1.8628 H 0 0 -1.3213 -5.2631 2.7115 H 0 0 -1.9139 -6.0713 1.2429 H 0 0 3.6728 3.3744 2.3902 H 0 0 2.7354 4.8671 2.3470 H 0 0 3.6300 4.3643 0.9135 H 0 0 -0.4405 4.8031 4.1777 H 0 0 -3.5056 3.2682 0.9330 H 0 0 -2.1912 4.1335 1.6347 H 0 0 -3.9930 2.9737 4.3877 H 0 0 -4.5898 2.9001 -0.8399 H 0 0 -5.5075 1.5234 -1.3784 H 0 0 -4.6902 2.2690 -3.3826 H 0 0 -3.4434 1.0681 -2.9997 H 0 0 -1.5031 3.6856 -4.0914 H 0 0 -6.0935 -0.5166 -0.3156 H 0 0 -5.1772 -1.0470 1.1047 H 0 0 -5.3849 -2.1307 -0.2785 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 100 > 5.49645000000001 > 129.08866 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1924 3.3510 1.3709 C 0 0 -0.4413 2.2487 0.6364 C 0 0 0.6320 1.5450 0.1200 N 0 0 1.8463 2.0125 0.5599 C 0 0 1.5383 3.2342 1.3089 C 0 0 3.0684 1.4809 0.4158 C 0 0 3.2519 0.1274 -0.1532 C 0 0 2.4106 -0.8586 -0.0277 N 0 0 3.0369 -1.9502 -0.5836 C 0 0 4.3316 -1.5182 -1.0871 C 0 0 4.5127 -0.2113 -0.8415 C 0 0 2.5563 -3.2053 -0.5964 C 0 0 1.2935 -3.5658 -0.0531 C 0 0 0.1869 -2.8616 -0.4646 N 0 0 -0.9627 -3.4006 0.0619 C 0 0 -0.5944 -4.4837 0.8439 C 0 0 0.8397 -4.5792 0.7785 C 0 0 -2.2123 -2.8715 -0.3511 C 0 0 -2.4928 -1.5571 -0.3848 C 0 0 -1.7326 -0.5033 0.0432 N 0 0 -2.1203 0.7904 -0.4792 C 0 0 3 0 0 0 -3.6047 0.5532 -0.8908 C 0 0 2 0 0 0 -3.7380 -1.0014 -1.0483 C 0 0 2 0 0 0 -1.7460 1.8915 0.5223 C 0 0 5.6535 0.6975 -1.1304 C 0 0 5.3679 1.6182 -2.3078 C 0 0 5.2748 -2.4468 -1.7756 C 0 0 1.6259 -5.5819 1.4340 C 0 0 2.9187 -5.5053 1.7743 C 0 0 -1.5141 -5.3853 1.5929 C 0 0 2.5890 4.1433 1.8505 C 0 0 -0.4417 4.5258 1.9681 C 0 0 -0.4185 4.8042 3.1556 O 0 0 -1.0212 5.2717 1.0001 O 0 0 -2.8603 2.4964 1.3469 C 0 0 -3.3415 1.5113 2.3906 C 0 0 -4.6055 1.8224 2.7779 O 0 0 -2.6968 0.5899 2.8691 O 0 0 -4.0196 1.2433 -2.2114 C 0 0 -4.1772 2.7614 -2.1447 C 0 0 -2.8735 3.5150 -2.2165 C 0 0 -2.9565 4.6755 -1.5185 O 0 0 -1.8831 3.1715 -2.8445 O 0 0 -3.7125 -1.2737 -2.1119 H 0 0 -5.0429 -1.5076 -0.4347 C 0 0 -4.2942 0.8736 -0.1035 H 0 0 0.5356 0.6818 -0.3936 H 0 0 3.9510 1.9759 0.8052 H 0 0 3.1606 -4.0148 -0.9967 H 0 0 0.2115 -2.0827 -1.1093 H 0 0 -2.9466 -3.5846 -0.7162 H 0 0 -0.8344 -0.6617 0.4819 H 0 0 -1.5442 0.9534 -1.4001 H 0 0 6.5583 0.1198 -1.3489 H 0 0 5.8955 1.2941 -0.2440 H 0 0 4.5083 2.2676 -2.1133 H 0 0 5.1622 1.0438 -3.2176 H 0 0 6.2340 2.2589 -2.5028 H 0 0 5.5986 -3.2416 -1.0954 H 0 0 6.1727 -1.9369 -2.1357 H 0 0 4.7958 -2.9068 -2.6466 H 0 0 1.1098 -6.4983 1.7143 H 0 0 3.3944 -6.3377 2.2833 H 0 0 3.5295 -4.6315 1.5823 H 0 0 -2.5378 -4.9984 1.6089 H 0 0 -1.1858 -5.4933 2.6318 H 0 0 -1.5338 -6.3766 1.1289 H 0 0 3.1887 3.6292 2.6088 H 0 0 2.1671 5.0380 2.3176 H 0 0 3.2555 4.4809 1.0497 H 0 0 -1.4471 6.0769 1.3640 H 0 0 -3.6897 2.8005 0.7069 H 0 0 -2.5658 3.3862 1.8992 H 0 0 -4.9345 1.2108 3.4707 H 0 0 -4.9950 0.8352 -2.5082 H 0 0 -3.3197 0.9691 -3.0107 H 0 0 -4.7292 3.0410 -1.2421 H 0 0 -4.7715 3.0987 -3.0025 H 0 0 -2.1221 5.1892 -1.5642 H 0 0 -5.9038 -1.0094 -0.8930 H 0 0 -5.0778 -1.3204 0.6445 H 0 0 -5.1634 -2.5845 -0.5914 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 101 > 5.54614000000001 > 129.13835 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2402 3.1847 1.9769 C 0 0 -0.4438 2.1937 1.1356 C 0 0 0.5970 1.5370 0.5084 N 0 0 1.8374 1.9429 0.9291 C 0 0 1.5814 3.0564 1.8458 C 0 0 3.0379 1.4403 0.6077 C 0 0 3.1391 0.2046 -0.2026 C 0 0 2.3171 -0.8046 -0.1429 N 0 0 2.8343 -1.7543 -0.9947 C 0 0 4.0398 -1.2058 -1.5972 C 0 0 4.2851 0.0212 -1.1120 C 0 0 2.3395 -2.9896 -1.1870 C 0 0 1.1905 -3.4846 -0.5113 C 0 0 0.0243 -2.7619 -0.5612 N 0 0 -0.9641 -3.3744 0.1732 C 0 0 -0.4463 -4.5776 0.6404 C 0 0 0.9128 -4.6549 0.1785 C 0 0 -2.2556 -2.7842 0.2693 C 0 0 -2.5006 -1.4627 0.2854 C 0 0 -1.6266 -0.4133 0.2533 N 0 0 -2.1850 0.8866 -0.0782 C 0 0 3 0 0 0 -3.6875 0.5313 -0.3415 C 0 0 2 0 0 0 -3.8978 -0.8806 0.2986 C 0 0 2 0 0 0 -1.7660 1.9238 0.9743 C 0 0 5.3564 1.0041 -1.4200 C 0 0 6.5390 0.8762 -0.4715 C 0 0 4.8566 -1.9552 -2.5953 C 0 0 1.8841 -5.6876 0.3802 C 0 0 1.6444 -6.9963 0.5271 C 0 0 -1.1822 -5.5686 1.4762 C 0 0 2.6691 3.8672 2.4632 C 0 0 -0.3604 4.2556 2.7704 C 0 0 -0.8895 5.2523 2.3077 O 0 0 -0.2453 3.9684 4.0867 O 0 0 -2.8602 2.6262 1.7415 C 0 0 -3.4179 3.7880 0.9523 C 0 0 -4.5528 4.2457 1.5413 O 0 0 -2.9315 4.2840 -0.0529 O 0 0 -4.0147 0.4556 -1.8595 C 0 0 -4.0658 1.8199 -2.5552 C 0 0 -2.7542 2.2400 -3.1708 C 0 0 -2.6405 3.5919 -3.1719 O 0 0 -1.9152 1.4894 -3.6467 O 0 0 -4.5849 -1.4859 -0.3049 H 0 0 -4.4450 -0.8037 1.7235 C 0 0 -4.3838 1.2545 0.0919 H 0 0 0.4718 0.8158 -0.1841 H 0 0 3.9589 1.8722 0.9816 H 0 0 2.8635 -3.6905 -1.8310 H 0 0 -0.0850 -1.8913 -1.0635 H 0 0 -3.1000 -3.4665 0.3359 H 0 0 -0.6364 -0.5669 0.3767 H 0 0 -1.7319 1.2125 -1.0188 H 0 0 4.9582 2.0242 -1.3787 H 0 0 5.7092 0.8683 -2.4489 H 0 0 6.9939 -0.1180 -0.5386 H 0 0 6.2417 1.0435 0.5687 H 0 0 7.3064 1.6146 -0.7250 H 0 0 5.7331 -1.3879 -2.9226 H 0 0 4.2622 -2.1839 -3.4860 H 0 0 5.2219 -2.8951 -2.1682 H 0 0 2.9304 -5.3866 0.3812 H 0 0 2.4711 -7.6873 0.6583 H 0 0 0.6471 -7.4182 0.5028 H 0 0 -0.5354 -5.9823 2.2561 H 0 0 -1.5553 -6.3876 0.8535 H 0 0 -2.0390 -5.1111 1.9813 H 0 0 3.2942 3.2428 3.1100 H 0 0 2.2809 4.6876 3.0741 H 0 0 3.3041 4.3119 1.6897 H 0 0 -0.6412 4.6674 4.6498 H 0 0 -2.5112 2.9982 2.7068 H 0 0 -3.6675 1.9316 1.9827 H 0 0 -4.9309 5.0104 1.0570 H 0 0 -5.0149 0.0131 -1.9592 H 0 0 -3.3231 -0.2262 -2.3685 H 0 0 -4.4127 2.5883 -1.8564 H 0 0 -4.7865 1.7769 -3.3807 H 0 0 -1.8012 3.8872 -3.5850 H 0 0 -5.3910 -0.2529 1.7451 H 0 0 -3.7473 -0.3152 2.4111 H 0 0 -4.6368 -1.8089 2.1157 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 102 > 5.56837000000002 > 129.16058 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3923 3.3158 1.3920 C 0 0 -0.2209 2.2918 0.5362 C 0 0 0.8625 1.5490 0.1016 N 0 0 2.0569 1.9555 0.6471 C 0 0 1.7324 3.1462 1.4368 C 0 0 3.2719 1.3943 0.5661 C 0 0 3.4552 0.0523 -0.0259 C 0 0 2.5727 -0.9039 0.0058 N 0 0 3.2031 -2.0052 -0.5249 C 0 0 4.5446 -1.6078 -0.9203 C 0 0 4.7556 -0.3186 -0.6132 C 0 0 2.6813 -3.2415 -0.5979 C 0 0 1.3715 -3.5602 -0.1460 C 0 0 0.3248 -2.7943 -0.6039 N 0 0 -0.8774 -3.2922 -0.1639 C 0 0 -0.6068 -4.4062 0.6144 C 0 0 0.8225 -4.5701 0.6306 C 0 0 -2.0770 -2.7101 -0.6462 C 0 0 -2.3086 -1.3870 -0.7033 C 0 0 -1.5415 -0.3496 -0.2466 N 0 0 -1.8773 0.9585 -0.7781 C 0 0 3 0 0 0 -3.3483 0.7422 -1.2601 C 0 0 2 0 0 0 -3.5025 -0.8069 -1.4335 C 0 0 2 0 0 0 -1.5262 2.0478 0.2477 C 0 0 5.9324 0.5612 -0.8351 C 0 0 6.8969 0.5328 0.3411 C 0 0 5.5126 -2.5479 -1.5550 C 0 0 1.5181 -5.6258 1.3056 C 0 0 2.7951 -5.6319 1.7082 C 0 0 -1.6126 -5.2791 1.2828 C 0 0 2.7537 3.9472 2.1695 C 0 0 -0.2575 4.4085 2.1107 C 0 0 -0.6728 4.3389 3.2555 O 0 0 -0.3159 5.5018 1.3168 O 0 0 -2.6681 2.7954 0.8975 C 0 0 -3.1517 2.0651 2.1301 C 0 0 -4.1820 2.7472 2.6950 O 0 0 -2.7070 1.0205 2.5816 O 0 0 -3.6717 1.4350 -2.6048 C 0 0 -3.6692 2.9623 -2.5905 C 0 0 -4.9072 3.5510 -1.9575 C 0 0 -4.8473 4.9074 -1.9937 O 0 0 -5.8412 2.9275 -1.4765 O 0 0 -3.4173 -1.0762 -2.4948 H 0 0 -4.8546 -1.2887 -0.9086 C 0 0 -4.0667 1.0660 -0.5008 H 0 0 0.7799 0.7325 -0.4853 H 0 0 4.1386 1.8455 1.0363 H 0 0 3.2834 -4.0657 -0.9695 H 0 0 0.4247 -2.0037 -1.2269 H 0 0 -2.8184 -3.3965 -1.0458 H 0 0 -0.6761 -0.5299 0.2462 H 0 0 -1.2565 1.1281 -1.6696 H 0 0 5.6083 1.5910 -1.0231 H 0 0 6.4672 0.2517 -1.7409 H 0 0 7.2752 -0.4799 0.5187 H 0 0 6.4193 0.8830 1.2619 H 0 0 7.7556 1.1811 0.1390 H 0 0 5.7041 -3.4053 -0.9009 H 0 0 6.4782 -2.0737 -1.7550 H 0 0 5.1230 -2.9169 -2.5095 H 0 0 0.9372 -6.5145 1.5458 H 0 0 3.1951 -6.4989 2.2246 H 0 0 3.4656 -4.7944 1.5602 H 0 0 -2.6110 -4.8303 1.2699 H 0 0 -1.3415 -5.4487 2.3299 H 0 0 -1.6697 -6.2477 0.7759 H 0 0 3.2583 3.3322 2.9220 H 0 0 2.3153 4.8045 2.6890 H 0 0 3.5061 4.3363 1.4756 H 0 0 -0.7474 6.2584 1.7678 H 0 0 -3.5066 2.9216 0.2162 H 0 0 -2.3929 3.8097 1.1826 H 0 0 -4.5153 2.2989 3.5012 H 0 0 -4.6478 1.0815 -2.9615 H 0 0 -2.9383 1.1055 -3.3527 H 0 0 -3.6501 3.3130 -3.6296 H 0 0 -2.7811 3.3513 -2.0856 H 0 0 -5.6419 5.3171 -1.5897 H 0 0 -5.6735 -0.7674 -1.4161 H 0 0 -4.9548 -1.1098 0.1682 H 0 0 -4.9902 -2.3613 -1.0829 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 103 > 5.59208000000001 > 129.18429 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3556 3.2488 2.2304 C 0 0 -0.8989 2.0683 1.5380 C 0 0 0.2301 1.4499 1.0294 N 0 0 1.4013 2.0955 1.3592 C 0 0 0.9879 3.2826 2.1142 C 0 0 2.6852 1.7881 1.1215 C 0 0 3.1403 0.5490 0.4550 C 0 0 2.3929 -0.4546 0.1039 N 0 0 3.2559 -1.3932 -0.4160 C 0 0 4.6028 -0.8513 -0.3608 C 0 0 4.5848 0.3739 0.1833 C 0 0 2.9215 -2.6113 -0.8715 C 0 0 1.5953 -3.1209 -0.9241 C 0 0 0.5425 -2.2632 -1.1356 N 0 0 -0.6301 -2.9610 -1.2457 C 0 0 -0.3466 -4.3085 -1.0762 C 0 0 1.0723 -4.4073 -0.8890 C 0 0 -1.8151 -2.2683 -1.5802 C 0 0 -2.2789 -1.1844 -0.9390 C 0 0 -1.7964 -0.4944 0.1553 N 0 0 -2.7375 0.4917 0.6569 C 0 0 3 0 0 0 -3.5303 0.8371 -0.6479 C 0 0 2 0 0 0 -3.5910 -0.5359 -1.3672 C 0 0 2 0 0 0 -2.1955 1.6852 1.4340 C 0 0 5.6872 1.3443 0.4214 C 0 0 6.2227 1.2644 1.8438 C 0 0 5.7976 -1.5999 -0.8497 C 0 0 1.8797 -5.5736 -0.6914 C 0 0 1.6490 -6.8005 -1.1744 C 0 0 -1.3485 -5.4109 -1.1001 C 0 0 1.9409 4.3101 2.6292 C 0 0 -1.0644 4.3261 2.9183 C 0 0 -1.5667 5.2924 2.3689 O 0 0 -1.0429 4.1034 4.2517 O 0 0 -3.3426 2.4333 2.1074 C 0 0 -3.4563 2.1761 3.5942 C 0 0 -3.0112 0.9502 3.9573 O 0 0 -3.9563 2.9690 4.3819 O 0 0 -2.8401 1.9421 -1.4919 C 0 0 -3.5895 2.3030 -2.7796 C 0 0 -3.0750 1.5858 -4.0050 C 0 0 -3.9721 1.6927 -5.0185 O 0 0 -2.0021 1.0108 -4.1089 O 0 0 -3.6389 -0.4288 -2.4529 H 0 0 -4.8042 -1.3559 -0.9162 C 0 0 -4.5393 1.1879 -0.3972 H 0 0 0.2062 0.6007 0.4870 H 0 0 3.4651 2.4521 1.4781 H 0 0 3.7047 -3.2837 -1.2125 H 0 0 0.6281 -1.2612 -1.2447 H 0 0 -2.4069 -2.6869 -2.3910 H 0 0 -1.0727 -0.9057 0.7315 H 0 0 -3.4067 -0.0526 1.3387 H 0 0 5.3504 2.3642 0.2042 H 0 0 6.5124 1.1604 -0.2762 H 0 0 6.6236 0.2678 2.0589 H 0 0 5.4450 1.4840 2.5823 H 0 0 7.0317 1.9888 1.9833 H 0 0 6.7271 -1.0433 -0.7006 H 0 0 5.7099 -1.8109 -1.9204 H 0 0 5.9044 -2.5495 -0.3148 H 0 0 2.7943 -5.4468 -0.1143 H 0 0 2.3476 -7.6050 -0.9666 H 0 0 0.7919 -7.0371 -1.7934 H 0 0 -1.1298 -6.1589 -0.3316 H 0 0 -1.3520 -5.9003 -2.0790 H 0 0 -2.3596 -5.0372 -0.9065 H 0 0 2.6399 3.8646 3.3443 H 0 0 1.4330 5.1322 3.1419 H 0 0 2.5144 4.7494 1.8065 H 0 0 -1.4994 4.8152 4.7490 H 0 0 -4.3086 2.1444 1.6771 H 0 0 -3.2641 3.5067 1.9236 H 0 0 -3.1189 0.7931 4.9195 H 0 0 -1.7973 1.6772 -1.7017 H 0 0 -2.8092 2.8564 -0.8861 H 0 0 -3.4587 3.3738 -2.9770 H 0 0 -4.6610 2.1060 -2.6640 H 0 0 -3.6580 1.2454 -5.8331 H 0 0 -5.7330 -0.8315 -1.1650 H 0 0 -4.8021 -1.5435 0.1625 H 0 0 -4.8274 -2.3277 -1.4213 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 104 > 5.63373000000001 > 129.22594 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5010 3.2968 1.7555 C 0 0 -0.2053 2.3039 0.9332 C 0 0 0.8205 1.5464 0.3978 N 0 0 2.0681 1.9380 0.8217 C 0 0 1.8365 3.1139 1.6635 C 0 0 3.2660 1.3793 0.5967 C 0 0 3.3847 0.0622 -0.0638 C 0 0 2.5018 -0.8907 0.0131 N 0 0 3.0698 -1.9708 -0.6203 C 0 0 4.3754 -1.5667 -1.1174 C 0 0 4.6191 -0.2872 -0.7932 C 0 0 2.5265 -3.1971 -0.7000 C 0 0 1.2545 -3.5174 -0.1530 C 0 0 0.1851 -2.7236 -0.4959 N 0 0 -0.9837 -3.2261 0.0213 C 0 0 -0.6666 -4.3724 0.7327 C 0 0 0.7571 -4.5488 0.6296 C 0 0 -2.2084 -2.6133 -0.3439 C 0 0 -2.4292 -1.2874 -0.3181 C 0 0 -1.6234 -0.2771 0.1453 N 0 0 -2.0099 1.0587 -0.2776 C 0 0 3 0 0 0 -3.5325 0.8491 -0.5393 C 0 0 2 0 0 0 -3.6695 -0.6553 -0.9304 C 0 0 2 0 0 0 -1.5357 2.1210 0.7259 C 0 0 5.7965 0.5855 -1.0427 C 0 0 5.5393 1.5894 -2.1563 C 0 0 5.2650 -2.4921 -1.8773 C 0 0 1.4941 -5.6325 1.2080 C 0 0 2.7943 -5.6503 1.5277 C 0 0 -1.6261 -5.2621 1.4452 C 0 0 2.9337 3.8855 2.3152 C 0 0 -0.0563 4.3639 2.5826 C 0 0 -0.1520 5.5312 2.2420 O 0 0 -0.4182 3.8630 3.7846 O 0 0 -2.5985 2.9518 1.4117 C 0 0 -3.0505 2.2897 2.6939 C 0 0 -3.9849 3.0622 3.3068 O 0 0 -2.6585 1.2226 3.1415 O 0 0 -4.1741 1.7934 -1.5778 C 0 0 -3.4601 1.8984 -2.9239 C 0 0 -4.3041 2.6685 -3.9043 C 0 0 -4.1609 4.0050 -3.7280 O 0 0 -5.0411 2.1629 -4.7385 O 0 0 -3.6099 -0.7756 -2.0180 H 0 0 -4.9925 -1.2423 -0.4385 C 0 0 -4.0817 0.9814 0.4028 H 0 0 0.6731 0.7586 -0.2145 H 0 0 4.1776 1.8193 0.9852 H 0 0 3.0807 -4.0110 -1.1588 H 0 0 0.2440 -1.9122 -1.0969 H 0 0 -2.9800 -3.2752 -0.7272 H 0 0 -0.7246 -0.4854 0.5607 H 0 0 -1.5063 1.2558 -1.2314 H 0 0 6.6709 -0.0176 -1.3099 H 0 0 6.0768 1.1138 -0.1250 H 0 0 4.7098 2.2606 -1.9115 H 0 0 5.3009 1.0826 -3.0974 H 0 0 6.4300 2.2042 -2.3216 H 0 0 5.5623 -3.3412 -1.2528 H 0 0 6.1798 -2.0012 -2.2213 H 0 0 4.7528 -2.8757 -2.7660 H 0 0 0.9306 -6.5341 1.4415 H 0 0 3.2292 -6.5379 1.9762 H 0 0 3.4509 -4.8019 1.3777 H 0 0 -2.6197 -4.8091 1.5202 H 0 0 -1.2793 -5.4666 2.4633 H 0 0 -1.7266 -6.2135 0.9135 H 0 0 3.5111 3.2426 2.9879 H 0 0 2.5576 4.7239 2.9092 H 0 0 3.6108 4.2990 1.5607 H 0 0 -0.7911 4.5543 4.3723 H 0 0 -3.4681 3.1037 0.7729 H 0 0 -2.2481 3.9583 1.6396 H 0 0 -4.2974 2.6579 4.1441 H 0 0 -4.2499 2.8026 -1.1587 H 0 0 -5.2119 1.4762 -1.7439 H 0 0 -3.2611 0.9162 -3.3626 H 0 0 -2.4927 2.4043 -2.8333 H 0 0 -4.7155 4.5161 -4.3553 H 0 0 -5.8412 -0.6738 -0.8321 H 0 0 -5.0547 -1.2304 0.6553 H 0 0 -5.1138 -2.2793 -0.7687 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 105 > 5.64637000000002 > 129.23858 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5161 3.1842 2.0452 C 0 0 -1.0440 1.9496 1.4399 C 0 0 0.0869 1.3419 0.9225 N 0 0 1.2444 2.0495 1.1580 C 0 0 0.8194 3.2584 1.8693 C 0 0 2.5252 1.7803 0.8652 C 0 0 2.9912 0.5327 0.2228 C 0 0 2.2659 -0.5122 -0.0457 N 0 0 3.1344 -1.4362 -0.5827 C 0 0 4.4594 -0.8414 -0.6271 C 0 0 4.4234 0.4023 -0.1278 C 0 0 2.8225 -2.6822 -0.9741 C 0 0 1.5165 -3.2415 -0.9273 C 0 0 0.4229 -2.4364 -1.1384 N 0 0 -0.7262 -3.1811 -1.1435 C 0 0 -0.3829 -4.5043 -0.9061 C 0 0 1.0464 -4.5407 -0.7867 C 0 0 -1.9526 -2.5516 -1.4534 C 0 0 -2.4266 -1.4553 -0.8407 C 0 0 -1.9104 -0.6998 0.1939 N 0 0 -2.8588 0.2631 0.7210 C 0 0 3 0 0 0 -3.7801 0.5022 -0.5161 C 0 0 2 0 0 0 -3.7840 -0.8763 -1.2271 C 0 0 2 0 0 0 -2.3292 1.5173 1.4073 C 0 0 5.4971 1.4231 0.0079 C 0 0 6.1164 1.4218 1.3979 C 0 0 5.6526 -1.5621 -1.1601 C 0 0 1.9080 -5.6619 -0.5578 C 0 0 1.6996 -6.9267 -0.9432 C 0 0 -1.3417 -5.6403 -0.8073 C 0 0 1.7558 4.3431 2.2884 C 0 0 -1.2344 4.2719 2.7062 C 0 0 -1.8027 5.1841 2.1294 O 0 0 -1.1395 4.1287 4.0473 O 0 0 -3.4709 2.2576 2.0994 C 0 0 -3.5006 2.0761 3.6015 C 0 0 -2.9953 0.8860 4.0028 O 0 0 -3.9882 2.8928 4.3728 O 0 0 -3.3704 1.6612 -1.4577 C 0 0 -2.0449 1.5208 -2.2015 C 0 0 -1.7158 2.7980 -2.9262 C 0 0 -2.3441 2.8557 -4.1257 O 0 0 -0.9955 3.6826 -2.4861 O 0 0 -3.8729 -0.7585 -2.3134 H 0 0 -4.9345 -1.7574 -0.7310 C 0 0 -4.7932 0.7425 -0.1670 H 0 0 0.0736 0.4640 0.4277 H 0 0 3.2956 2.4900 1.1461 H 0 0 3.6096 -3.3387 -1.3363 H 0 0 0.4643 -1.4407 -1.3120 H 0 0 -2.5653 -3.0325 -2.2127 H 0 0 -1.1392 -1.0617 0.7410 H 0 0 -3.4417 -0.2834 1.4769 H 0 0 5.1071 2.4197 -0.2267 H 0 0 6.2875 1.2437 -0.7298 H 0 0 6.5706 0.4515 1.6267 H 0 0 5.3738 1.6394 2.1721 H 0 0 6.9007 2.1830 1.4611 H 0 0 5.8274 -2.4866 -0.5995 H 0 0 6.5666 -0.9658 -1.0863 H 0 0 5.5102 -1.8153 -2.2159 H 0 0 2.8470 -5.4637 -0.0437 H 0 0 2.4390 -7.6897 -0.7214 H 0 0 0.8207 -7.2362 -1.4953 H 0 0 -2.3559 -5.2906 -0.5877 H 0 0 -1.0573 -6.3254 -0.0027 H 0 0 -1.3735 -6.1942 -1.7506 H 0 0 2.4984 3.9589 2.9955 H 0 0 1.2409 5.1749 2.7783 H 0 0 2.2801 4.7559 1.4200 H 0 0 -1.6017 4.8493 4.5261 H 0 0 -4.4453 1.9107 1.7373 H 0 0 -3.4450 3.3216 1.8562 H 0 0 -3.0504 0.7746 4.9757 H 0 0 -3.3755 2.6026 -0.8939 H 0 0 -4.1669 1.7778 -2.2058 H 0 0 -2.0686 0.7023 -2.9290 H 0 0 -1.2118 1.3139 -1.5267 H 0 0 -2.1464 3.6905 -4.6014 H 0 0 -5.8986 -1.2845 -0.9466 H 0 0 -4.8805 -1.9356 0.3485 H 0 0 -4.9262 -2.7323 -1.2303 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 106 > 5.65577999999999 > 129.24799 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4904 3.4090 1.6415 C 0 0 -0.2348 2.3980 0.8581 C 0 0 0.7768 1.6028 0.3541 N 0 0 2.0338 2.0026 0.7353 C 0 0 1.8235 3.1999 1.5518 C 0 0 3.2192 1.4379 0.4641 C 0 0 3.2858 0.1353 -0.2330 C 0 0 2.4172 -0.8261 -0.1065 N 0 0 2.9071 -1.8678 -0.8591 C 0 0 4.1518 -1.4324 -1.4721 C 0 0 4.4429 -0.1788 -1.0911 C 0 0 2.3479 -3.0856 -0.9598 C 0 0 1.1539 -3.4484 -0.2794 C 0 0 0.0412 -2.6566 -0.4460 N 0 0 -1.0378 -3.1754 0.2290 C 0 0 -0.6211 -4.3558 0.8279 C 0 0 0.7708 -4.5221 0.5097 C 0 0 -2.3057 -2.5445 0.1256 C 0 0 -2.5089 -1.2158 0.1007 C 0 0 -1.6165 -0.1891 0.2254 N 0 0 -2.0493 1.1003 -0.2836 C 0 0 3 0 0 0 -3.5778 0.8628 -0.5438 C 0 0 2 0 0 0 -3.8742 -0.6195 -0.1502 C 0 0 2 0 0 0 -1.5653 2.2412 0.6287 C 0 0 5.5659 0.7239 -1.4550 C 0 0 6.7173 0.6316 -0.4650 C 0 0 4.9551 -2.3060 -2.3753 C 0 0 1.5816 -5.6274 0.9265 C 0 0 2.9134 -5.6518 1.0637 C 0 0 -1.4630 -5.2795 1.6402 C 0 0 2.9387 3.9583 2.1876 C 0 0 -0.0518 4.4823 2.4717 C 0 0 -0.0399 5.6657 2.1762 O 0 0 -0.5297 3.9661 3.6258 O 0 0 -2.6120 3.2025 1.1441 C 0 0 -3.2568 2.6712 2.4028 C 0 0 -4.3917 3.3663 2.6725 O 0 0 -2.8290 1.7741 3.1137 O 0 0 -3.9483 1.0983 -2.0250 C 0 0 -3.8236 2.5582 -2.4500 C 0 0 -4.1810 2.7138 -3.9029 C 0 0 -5.5202 2.8455 -4.0656 O 0 0 -3.3772 2.6987 -4.8240 O 0 0 -4.3742 -1.1488 -0.9710 H 0 0 -4.7614 -0.7009 1.0929 C 0 0 -4.2174 1.5165 0.0544 H 0 0 0.6223 0.8316 -0.2767 H 0 0 4.1521 1.8747 0.8009 H 0 0 2.8414 -3.8668 -1.5312 H 0 0 0.0155 -1.8213 -1.0154 H 0 0 -3.1679 -3.2025 0.0426 H 0 0 -0.6525 -0.3822 0.4604 H 0 0 -1.5560 1.2492 -1.2539 H 0 0 5.2141 1.7599 -1.5172 H 0 0 5.9376 0.4795 -2.4567 H 0 0 7.1277 -0.3833 -0.4294 H 0 0 6.4021 0.9058 0.5469 H 0 0 7.5238 1.3100 -0.7614 H 0 0 5.8670 -1.8126 -2.7245 H 0 0 4.3730 -2.5851 -3.2597 H 0 0 5.2614 -3.2203 -1.8561 H 0 0 1.0560 -6.5435 1.1901 H 0 0 3.4055 -6.5578 1.4033 H 0 0 3.5440 -4.7932 0.8676 H 0 0 -0.9511 -5.5532 2.5685 H 0 0 -1.6733 -6.1936 1.0758 H 0 0 -2.4185 -4.8225 1.9154 H 0 0 3.5165 3.3089 2.8537 H 0 0 2.5817 4.8017 2.7858 H 0 0 3.6122 4.3614 1.4240 H 0 0 -0.8903 4.6609 4.2170 H 0 0 -3.3727 3.3840 0.3801 H 0 0 -2.2049 4.1905 1.3611 H 0 0 -4.8238 3.0517 3.4950 H 0 0 -4.9841 0.7729 -2.1897 H 0 0 -3.3263 0.4676 -2.6738 H 0 0 -2.8041 2.9353 -2.3176 H 0 0 -4.4760 3.2042 -1.8516 H 0 0 -5.7663 2.9325 -5.0111 H 0 0 -5.7204 -0.2031 0.9141 H 0 0 -4.2908 -0.2285 1.9609 H 0 0 -4.9727 -1.7431 1.3562 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 107 > 5.69468000000001 > 129.28689 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6223 3.1870 2.3083 C 0 0 -0.1556 2.3165 1.4163 C 0 0 0.8175 1.6374 0.7089 N 0 0 2.0945 1.9135 1.1260 C 0 0 1.9457 2.9639 2.1361 C 0 0 3.2461 1.3513 0.7324 C 0 0 3.2351 0.1825 -0.1764 C 0 0 2.3436 -0.7674 -0.1692 N 0 0 2.7668 -1.6790 -1.1096 C 0 0 3.9920 -1.1701 -1.7068 C 0 0 4.3391 -0.0066 -1.1350 C 0 0 2.1771 -2.8564 -1.3809 C 0 0 1.0133 -3.3174 -0.7070 C 0 0 -0.0996 -2.5144 -0.6754 N 0 0 -1.1115 -3.1081 0.0418 C 0 0 -0.6684 -4.3724 0.4147 C 0 0 0.6718 -4.5097 -0.0870 C 0 0 -2.3565 -2.4398 0.2064 C 0 0 -2.5055 -1.1099 0.3340 C 0 0 -1.5566 -0.1264 0.3770 N 0 0 -2.0199 1.2332 0.1645 C 0 0 3 0 0 0 -3.5516 1.0139 -0.0768 C 0 0 2 0 0 0 -3.8607 -0.4371 0.4016 C 0 0 2 0 0 0 -1.4976 2.1509 1.2808 C 0 0 5.4697 0.9207 -1.4004 C 0 0 6.6669 0.6318 -0.5073 C 0 0 4.7238 -1.8921 -2.7876 C 0 0 1.5751 -5.6156 0.0213 C 0 0 1.2516 -6.9120 0.0989 C 0 0 -1.4535 -5.3655 1.2016 C 0 0 3.1061 3.6307 2.7923 C 0 0 0.1352 4.2336 3.2048 C 0 0 0.1595 4.1749 4.4230 O 0 0 -0.3058 5.2851 2.4791 O 0 0 -2.5188 2.8578 2.1397 C 0 0 -3.0712 4.0783 1.4385 C 0 0 -4.0200 4.6654 2.2131 O 0 0 -2.7357 4.5033 0.3431 O 0 0 -3.9345 1.2333 -1.5633 C 0 0 -3.2885 0.2945 -2.5814 C 0 0 -3.7030 0.6766 -3.9769 C 0 0 -2.9053 1.6544 -4.4722 O 0 0 -4.6479 0.1912 -4.5818 O 0 0 -4.5860 -0.9209 -0.2630 H 0 0 -4.4131 -0.4726 1.8269 C 0 0 -4.1651 1.7291 0.4780 H 0 0 0.6208 0.9802 -0.0293 H 0 0 4.2055 1.6815 1.1135 H 0 0 2.6291 -3.5400 -2.0943 H 0 0 -0.1592 -1.6048 -1.1131 H 0 0 -3.2469 -3.0641 0.2255 H 0 0 -0.5788 -0.3621 0.4672 H 0 0 -1.5788 1.6169 -0.7650 H 0 0 5.1483 1.9593 -1.2628 H 0 0 5.7814 0.8463 -2.4486 H 0 0 7.0464 -0.3827 -0.6709 H 0 0 6.4127 0.7319 0.5528 H 0 0 7.4781 1.3334 -0.7264 H 0 0 5.0307 -2.8871 -2.4485 H 0 0 5.6302 -1.3637 -3.0980 H 0 0 4.0899 -2.0051 -3.6732 H 0 0 2.6392 -5.3852 0.0065 H 0 0 2.0330 -7.6626 0.1623 H 0 0 0.2278 -7.2651 0.0823 H 0 0 -0.8222 -5.8682 1.9408 H 0 0 -1.8892 -6.1177 0.5367 H 0 0 -2.2706 -4.8873 1.7514 H 0 0 3.6948 2.9045 3.3624 H 0 0 2.7963 4.4179 3.4859 H 0 0 3.7568 4.0951 2.0438 H 0 0 -0.6301 6.0141 3.0497 H 0 0 -2.1004 3.1683 3.0989 H 0 0 -3.3405 2.1837 2.3933 H 0 0 -4.3972 5.4629 1.7841 H 0 0 -3.6987 2.2726 -1.8288 H 0 0 -5.0259 1.1478 -1.6538 H 0 0 -3.5964 -0.7444 -2.4227 H 0 0 -2.1949 0.3085 -2.5293 H 0 0 -3.1740 1.9214 -5.3769 H 0 0 -5.3271 0.1258 1.9020 H 0 0 -3.6939 -0.0922 2.5595 H 0 0 -4.6633 -1.4990 2.1177 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 108 > 5.70421000000002 > 129.29642 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2429 3.4435 1.2803 C 0 0 -0.4344 2.3174 0.6258 C 0 0 0.6055 1.5860 0.0817 N 0 0 1.8437 2.0648 0.4315 C 0 0 1.5829 3.3169 1.1472 C 0 0 3.0531 1.5228 0.2316 C 0 0 3.1997 0.1564 -0.3173 C 0 0 2.3581 -0.8223 -0.1442 N 0 0 2.9446 -1.9209 -0.7300 C 0 0 4.2135 -1.5003 -1.3034 C 0 0 4.4269 -0.1993 -1.0545 C 0 0 2.4543 -3.1721 -0.7206 C 0 0 1.2245 -3.5349 -0.1070 C 0 0 0.0996 -2.8069 -0.4165 N 0 0 -1.0181 -3.3585 0.1640 C 0 0 -0.6079 -4.4721 0.8801 C 0 0 0.8166 -4.5766 0.7139 C 0 0 -2.2921 -2.8159 -0.1449 C 0 0 -2.5696 -1.5008 -0.1569 C 0 0 -1.7752 -0.4462 0.1979 N 0 0 -2.1738 0.8333 -0.3499 C 0 0 3 0 0 0 -3.6766 0.6062 -0.6941 C 0 0 2 0 0 0 -3.8668 -0.9496 -0.7153 C 0 0 2 0 0 0 -1.7453 1.9685 0.5895 C 0 0 5.5394 0.7054 -1.4467 C 0 0 6.6273 0.7689 -0.3849 C 0 0 5.1143 -2.4303 -2.0443 C 0 0 1.6340 -5.6126 1.2720 C 0 0 2.9425 -5.5511 1.5495 C 0 0 -1.4842 -5.3949 1.6550 C 0 0 2.6648 4.2452 1.5848 C 0 0 -0.3518 4.6450 1.8644 C 0 0 -0.2675 4.9653 3.0384 O 0 0 -0.9701 5.3630 0.8996 O 0 0 -2.8168 2.6238 1.4328 C 0 0 -3.2990 1.6753 2.5098 C 0 0 -4.5481 2.0231 2.9136 O 0 0 -2.6652 0.7519 2.9989 O 0 0 -4.1090 1.2035 -2.0539 C 0 0 -4.1550 2.7298 -2.1147 C 0 0 -2.8081 3.3700 -2.3363 C 0 0 -2.7282 4.5559 -1.6831 O 0 0 -1.9133 2.9211 -3.0374 O 0 0 -3.9839 -1.3033 -1.7479 H 0 0 -5.0940 -1.3642 0.0957 C 0 0 -4.3333 1.0192 0.0773 H 0 0 0.4773 0.7049 -0.3928 H 0 0 3.9584 2.0283 0.5477 H 0 0 3.0326 -3.9822 -1.1567 H 0 0 0.0883 -2.0072 -1.0355 H 0 0 -3.0618 -3.5226 -0.4438 H 0 0 -0.8470 -0.6060 0.5684 H 0 0 -1.6333 0.9537 -1.2977 H 0 0 5.1566 1.7128 -1.6445 H 0 0 5.9833 0.3716 -2.3918 H 0 0 7.0739 -0.2173 -0.2173 H 0 0 6.2375 1.1314 0.5718 H 0 0 7.4242 1.4488 -0.7033 H 0 0 5.4278 -3.2588 -1.4006 H 0 0 6.0230 -1.9333 -2.3969 H 0 0 4.6054 -2.8434 -2.9215 H 0 0 1.1310 -6.5439 1.5268 H 0 0 3.4431 -6.4094 1.9865 H 0 0 3.5415 -4.6648 1.3758 H 0 0 -2.4930 -4.9888 1.7798 H 0 0 -1.0735 -5.5689 2.6546 H 0 0 -1.5673 -6.3579 1.1416 H 0 0 3.3045 3.7644 2.3320 H 0 0 2.2714 5.1631 2.0313 H 0 0 3.2854 4.5425 0.7325 H 0 0 -1.3688 6.1865 1.2537 H 0 0 -3.6524 2.9432 0.8069 H 0 0 -2.4785 3.5130 1.9616 H 0 0 -4.8767 1.4343 3.6262 H 0 0 -5.1238 0.8417 -2.2677 H 0 0 -3.4696 0.8107 -2.8544 H 0 0 -4.6216 3.1282 -1.2090 H 0 0 -4.7816 3.0390 -2.9598 H 0 0 -1.8610 4.9922 -1.8246 H 0 0 -5.9957 -0.8808 -0.2951 H 0 0 -4.9904 -1.0868 1.1506 H 0 0 -5.2519 -2.4465 0.0487 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 109 > 5.70896999999999 > 129.30118 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3110 2.7698 2.6637 C 0 0 -0.8668 1.6581 1.8721 C 0 0 0.2537 1.1143 1.2626 N 0 0 1.4286 1.7382 1.6217 C 0 0 1.0276 2.8338 2.5090 C 0 0 2.7094 1.4747 1.3224 C 0 0 3.1697 0.3041 0.5459 C 0 0 2.4474 -0.7221 0.2087 N 0 0 3.3145 -1.5967 -0.4078 C 0 0 4.6338 -0.9888 -0.4300 C 0 0 4.5943 0.2199 0.1497 C 0 0 3.0023 -2.8180 -0.8717 C 0 0 1.6927 -3.3691 -0.8431 C 0 0 0.6154 -2.5423 -1.0459 N 0 0 -0.5459 -3.2649 -1.0777 C 0 0 -0.2293 -4.5984 -0.8657 C 0 0 1.1997 -4.6626 -0.7336 C 0 0 -1.7449 -2.5924 -1.3984 C 0 0 -2.2101 -1.5181 -0.7420 C 0 0 -1.7335 -0.8532 0.3721 N 0 0 -2.6810 0.1237 0.8827 C 0 0 3 0 0 0 -3.4263 0.5220 -0.4285 C 0 0 2 0 0 0 -3.4994 -0.8336 -1.1875 C 0 0 2 0 0 0 -2.1602 1.2614 1.7603 C 0 0 5.6711 1.2190 0.3886 C 0 0 5.5960 2.3866 -0.5842 C 0 0 5.8181 -1.6597 -1.0421 C 0 0 2.0425 -5.8013 -0.5220 C 0 0 1.8089 -7.0597 -0.9136 C 0 0 -1.2100 -5.7178 -0.8044 C 0 0 1.9896 3.8039 3.1124 C 0 0 -0.9896 3.7495 3.5092 C 0 0 -1.1933 3.6139 4.7045 O 0 0 -1.3049 4.8421 2.7793 O 0 0 -3.2981 1.8573 2.5857 C 0 0 -4.1989 2.7845 1.8057 C 0 0 -3.5237 3.8290 1.2743 O 0 0 -5.4073 2.6313 1.6881 O 0 0 -2.6759 1.5919 -1.2599 C 0 0 -3.5244 2.1325 -2.4146 C 0 0 -2.8122 3.2325 -3.1628 C 0 0 -3.6227 3.7402 -4.1266 O 0 0 -1.6736 3.6253 -2.9584 O 0 0 -3.5015 -0.6863 -2.2727 H 0 0 -4.7419 -1.6386 -0.7998 C 0 0 -4.4312 0.8932 -0.1984 H 0 0 0.2202 0.3220 0.6399 H 0 0 3.4901 2.1145 1.7192 H 0 0 3.7827 -3.4523 -1.2837 H 0 0 0.6759 -1.5443 -1.2000 H 0 0 -2.3234 -2.9960 -2.2260 H 0 0 -1.0133 -1.2757 0.9447 H 0 0 -3.3750 -0.4565 1.5075 H 0 0 6.6570 0.7506 0.2948 H 0 0 5.6265 1.5874 1.4192 H 0 0 4.6513 2.9316 -0.4900 H 0 0 5.6891 2.0436 -1.6203 H 0 0 6.4103 3.0918 -0.3889 H 0 0 6.0562 -2.5848 -0.5066 H 0 0 6.7119 -1.0301 -1.0223 H 0 0 5.6230 -1.9045 -2.0917 H 0 0 2.9898 -5.6238 -0.0154 H 0 0 2.5374 -7.8364 -0.7037 H 0 0 0.9201 -7.3518 -1.4590 H 0 0 -0.9563 -6.4180 -0.0025 H 0 0 -1.2303 -6.2589 -1.7555 H 0 0 -2.2226 -5.3522 -0.6039 H 0 0 2.7169 3.2836 3.7445 H 0 0 1.4943 4.5515 3.7391 H 0 0 2.5305 4.3460 2.3296 H 0 0 -1.7467 5.5299 3.3213 H 0 0 -2.9749 2.3739 3.4868 H 0 0 -3.9243 1.0425 2.9734 H 0 0 -4.1155 4.4332 0.7774 H 0 0 -1.7339 1.1888 -1.6530 H 0 0 -2.3971 2.4383 -0.6249 H 0 0 -4.4603 2.5428 -2.0187 H 0 0 -3.7572 1.3383 -3.1301 H 0 0 -3.1834 4.4573 -4.6318 H 0 0 -5.6509 -1.0817 -1.0509 H 0 0 -4.7723 -1.8685 0.2703 H 0 0 -4.7752 -2.5894 -1.3428 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 110 > 5.73527000000001 > 129.32748 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3675 3.4428 1.4477 C 0 0 -0.2003 2.3544 0.6329 C 0 0 0.7765 1.3785 0.6779 N 0 0 1.9289 1.7921 1.3085 C 0 0 1.6117 3.1126 1.8594 C 0 0 3.1311 1.2026 1.4013 C 0 0 3.4147 -0.1000 0.7644 C 0 0 2.5380 -1.0251 0.5160 N 0 0 3.2329 -2.0535 -0.0768 C 0 0 4.6320 -1.6617 -0.1480 C 0 0 4.8001 -0.4418 0.3859 C 0 0 2.7058 -3.2104 -0.5159 C 0 0 1.3291 -3.5778 -0.4281 C 0 0 0.3943 -2.6493 -0.0290 N 0 0 -0.8737 -3.1638 -0.0590 C 0 0 -0.7716 -4.4844 -0.4688 C 0 0 0.6238 -4.7462 -0.6891 C 0 0 -1.9663 -2.3693 0.3689 C 0 0 -2.1094 -1.0487 0.1611 C 0 0 -1.3303 -0.1452 -0.5246 N 0 0 -1.9621 1.1350 -0.8088 C 0 0 3 0 0 0 -3.4531 0.8369 -0.4103 C 0 0 2 0 0 0 -3.3648 -0.3275 0.6102 C 0 0 2 0 0 0 -1.3598 2.3424 -0.0728 C 0 0 6.0120 0.4101 0.5160 C 0 0 6.6810 0.2482 1.8727 C 0 0 5.6882 -2.5376 -0.7339 C 0 0 1.1568 -6.0031 -1.1199 C 0 0 2.2998 -6.5692 -0.7128 C 0 0 -1.8896 -5.4569 -0.6282 C 0 0 2.5323 3.8543 2.7699 C 0 0 -0.3189 4.6314 1.9589 C 0 0 -1.2920 4.6079 2.6944 O 0 0 0.2837 5.7508 1.4982 O 0 0 -2.1711 3.6109 -0.3266 C 0 0 -1.4200 4.6738 -1.0998 C 0 0 -0.6361 4.1510 -2.0735 O 0 0 -1.5599 5.8762 -0.9200 O 0 0 -4.2655 0.4523 -1.6741 C 0 0 -5.7746 0.3466 -1.4348 C 0 0 -6.4297 1.6857 -1.1967 C 0 0 -7.6751 1.5126 -0.6849 O 0 0 -5.9462 2.7795 -1.4467 O 0 0 -4.2399 -0.9824 0.5446 H 0 0 -3.2421 0.1699 2.0509 C 0 0 -3.9376 1.6995 0.0583 H 0 0 0.7240 0.5217 0.1504 H 0 0 3.9521 1.6886 1.9163 H 0 0 3.3683 -3.9370 -0.9772 H 0 0 0.6151 -1.7067 0.2594 H 0 0 -2.7715 -2.8963 0.8768 H 0 0 -0.5350 -0.4655 -1.0623 H 0 0 -1.8783 1.3358 -1.8838 H 0 0 5.7558 1.4629 0.3523 H 0 0 6.7360 0.1620 -0.2684 H 0 0 7.0009 -0.7867 2.0343 H 0 0 6.0082 0.5272 2.6901 H 0 0 7.5679 0.8872 1.9339 H 0 0 5.7280 -3.4980 -0.2091 H 0 0 6.6844 -2.0915 -0.6616 H 0 0 5.4887 -2.7263 -1.7939 H 0 0 0.5471 -6.5801 -1.8123 H 0 0 2.5890 -7.5435 -1.0940 H 0 0 2.9577 -6.1032 0.0118 H 0 0 -1.7686 -6.2906 0.0711 H 0 0 -1.9071 -5.8567 -1.6472 H 0 0 -2.8638 -4.9963 -0.4376 H 0 0 2.0746 4.7563 3.1859 H 0 0 3.4373 4.1601 2.2350 H 0 0 2.8245 3.2262 3.6183 H 0 0 -0.1569 6.5637 1.8253 H 0 0 -2.5514 4.0205 0.6119 H 0 0 -3.0535 3.4050 -0.9431 H 0 0 -0.1855 4.8500 -2.5934 H 0 0 -3.9062 -0.5059 -2.0699 H 0 0 -4.0859 1.1999 -2.4575 H 0 0 -5.9868 -0.3083 -0.5847 H 0 0 -6.2448 -0.0866 -2.3252 H 0 0 -8.1278 2.3694 -0.5333 H 0 0 -4.1213 0.7619 2.3270 H 0 0 -2.3555 0.7920 2.2060 H 0 0 -3.1766 -0.6740 2.7465 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 111 > 5.76161999999999 > 129.35383 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2402 2.7901 2.5207 C 0 0 -0.8443 1.7091 1.7224 C 0 0 0.2410 1.1690 1.0505 N 0 0 1.4339 1.7908 1.3491 C 0 0 1.0871 2.8595 2.2902 C 0 0 2.6919 1.5435 0.9549 C 0 0 3.0952 0.3994 0.1112 C 0 0 2.3676 -0.6408 -0.1660 N 0 0 3.1818 -1.4753 -0.8998 C 0 0 4.4733 -0.8297 -1.0542 C 0 0 4.4705 0.3588 -0.4333 C 0 0 2.8428 -2.6881 -1.3671 C 0 0 1.5529 -3.2600 -1.2039 C 0 0 0.4561 -2.4427 -1.3468 N 0 0 -0.7024 -3.1690 -1.2878 C 0 0 -0.3610 -4.4947 -1.0782 C 0 0 1.0737 -4.5474 -1.0083 C 0 0 -1.9205 -2.5027 -1.5423 C 0 0 -2.3466 -1.4265 -0.8624 C 0 0 -1.8049 -0.7631 0.2228 N 0 0 -2.7190 0.2158 0.7869 C 0 0 3 0 0 0 -3.5336 0.6195 -0.4795 C 0 0 2 0 0 0 -3.6562 -0.7357 -1.2342 C 0 0 2 0 0 0 -2.1495 1.3453 1.6434 C 0 0 5.5217 1.4067 -0.3380 C 0 0 6.3541 1.2680 0.9280 C 0 0 5.6020 -1.4496 -1.8077 C 0 0 1.8438 -5.7402 -0.8175 C 0 0 3.0673 -5.8346 -0.2814 C 0 0 -1.3026 -5.6432 -0.9651 C 0 0 2.0866 3.8000 2.8787 C 0 0 -0.8624 3.7058 3.4744 C 0 0 -1.2895 4.8155 3.2047 O 0 0 -0.8483 3.1486 4.7072 O 0 0 -3.2565 1.9884 2.4763 C 0 0 -4.0565 3.0202 1.7168 C 0 0 -3.2828 4.0272 1.2491 O 0 0 -5.2695 2.9732 1.5619 O 0 0 -2.8213 1.6821 -1.3519 C 0 0 -3.7315 2.2378 -2.4453 C 0 0 -3.0175 3.3044 -3.2304 C 0 0 -3.1230 4.5115 -2.6227 O 0 0 -2.4004 3.1111 -4.2680 O 0 0 -3.7186 -0.5861 -2.3173 H 0 0 -4.8787 -1.5357 -0.7790 C 0 0 -4.5211 0.9985 -0.1924 H 0 0 0.1682 0.4045 0.3972 H 0 0 3.4986 2.1735 1.3137 H 0 0 3.5788 -3.2905 -1.8921 H 0 0 0.5006 -1.4490 -1.5311 H 0 0 -2.5440 -2.9072 -2.3361 H 0 0 -1.0539 -1.1876 0.7528 H 0 0 -3.3793 -0.3641 1.4476 H 0 0 5.0697 2.4040 -0.3802 H 0 0 6.1878 1.3550 -1.2067 H 0 0 6.8703 0.3022 0.9573 H 0 0 5.7371 1.3494 1.8287 H 0 0 7.1131 2.0559 0.9676 H 0 0 5.8776 -2.4128 -1.3652 H 0 0 6.4993 -0.8240 -1.8007 H 0 0 5.3241 -1.6132 -2.8542 H 0 0 1.3715 -6.6768 -1.1081 H 0 0 3.5395 -6.8064 -0.1774 H 0 0 3.6200 -4.9759 0.0804 H 0 0 -2.3422 -5.3094 -0.8865 H 0 0 -1.0789 -6.2386 -0.0740 H 0 0 -1.2198 -6.2890 -1.8452 H 0 0 2.8434 3.2518 3.4495 H 0 0 1.6301 4.5250 3.5593 H 0 0 2.5883 4.3701 2.0896 H 0 0 -1.2458 3.7406 5.3809 H 0 0 -2.9135 2.4353 3.4073 H 0 0 -3.9575 1.2128 2.8120 H 0 0 -3.8087 4.6986 0.7646 H 0 0 -1.9122 1.2686 -1.8070 H 0 0 -2.4857 2.5202 -0.7342 H 0 0 -4.6489 2.6626 -2.0216 H 0 0 -4.0449 1.4604 -3.1496 H 0 0 -2.6507 5.2127 -3.1202 H 0 0 -5.7978 -0.9744 -0.9779 H 0 0 -4.8501 -1.7676 0.2908 H 0 0 -4.9461 -2.4853 -1.3210 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 112 > 5.77072000000001 > 129.36293 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3683 3.4582 1.3271 C 0 0 -0.2386 2.3782 0.5392 C 0 0 0.8508 1.6395 0.1128 N 0 0 2.0424 2.0791 0.6350 C 0 0 1.7122 3.3091 1.3593 C 0 0 3.2597 1.5214 0.5732 C 0 0 3.4558 0.1644 0.0169 C 0 0 2.5784 -0.7973 0.0502 N 0 0 3.2237 -1.9026 -0.4554 C 0 0 4.5686 -1.5021 -0.8376 C 0 0 4.7681 -0.2082 -0.5444 C 0 0 2.7156 -3.1449 -0.5216 C 0 0 1.4014 -3.4801 -0.0954 C 0 0 0.3443 -2.7388 -0.5618 N 0 0 -0.8466 -3.2526 -0.1081 C 0 0 -0.5573 -4.3563 0.6825 C 0 0 0.8722 -4.5099 0.6697 C 0 0 -2.0593 -2.6845 -0.5769 C 0 0 -2.3039 -1.3636 -0.6262 C 0 0 -1.5367 -0.3254 -0.1746 N 0 0 -1.8657 0.9750 -0.7206 C 0 0 3 0 0 0 -3.3243 0.7639 -1.2366 C 0 0 2 0 0 0 -3.5132 -0.7876 -1.3350 C 0 0 2 0 0 0 -1.5405 2.0735 0.3033 C 0 0 5.9417 0.6775 -0.7626 C 0 0 6.8744 0.6980 0.4393 C 0 0 5.5481 -2.4434 -1.4535 C 0 0 1.6878 -5.5005 1.3062 C 0 0 1.3413 -6.7577 1.6075 C 0 0 -1.5650 -5.1998 1.3842 C 0 0 2.7420 4.1936 1.9762 C 0 0 -0.2821 4.6461 1.8765 C 0 0 -0.7349 5.5610 1.2083 O 0 0 -0.3162 4.5676 3.2258 O 0 0 -2.7035 2.7443 0.9984 C 0 0 -3.3290 1.8085 2.0099 C 0 0 -4.6014 2.1989 2.2806 O 0 0 -2.7838 0.8596 2.5537 O 0 0 -3.5820 1.4056 -2.6194 C 0 0 -3.5528 2.9332 -2.6447 C 0 0 -4.7882 3.5569 -2.0415 C 0 0 -4.6370 4.9039 -1.9607 O 0 0 -5.7950 2.9659 -1.6818 O 0 0 -3.4865 -1.1063 -2.3854 H 0 0 -4.8448 -1.2176 -0.7200 C 0 0 -4.0616 1.1527 -0.5292 H 0 0 0.7718 0.7865 -0.4199 H 0 0 4.1236 2.0001 1.0205 H 0 0 3.3358 -3.9669 -0.8687 H 0 0 0.4290 -1.9473 -1.1858 H 0 0 -2.8006 -3.3772 -0.9668 H 0 0 -0.6657 -0.5040 0.3086 H 0 0 -1.2254 1.1378 -1.5992 H 0 0 5.6105 1.6968 -0.9912 H 0 0 6.5041 0.3479 -1.6438 H 0 0 7.2703 -0.3014 0.6496 H 0 0 6.3651 1.0573 1.3393 H 0 0 7.7233 1.3617 0.2457 H 0 0 6.5082 -1.9627 -1.6635 H 0 0 5.1628 -2.8350 -2.4008 H 0 0 5.7487 -3.2858 -0.7831 H 0 0 2.7108 -5.2143 1.5454 H 0 0 2.0604 -7.4192 2.0804 H 0 0 0.3652 -7.1699 1.3839 H 0 0 -1.2240 -5.4627 2.3904 H 0 0 -1.7509 -6.1190 0.8202 H 0 0 -2.5192 -4.6743 1.4957 H 0 0 3.2738 3.6659 2.7748 H 0 0 2.3073 5.0975 2.4132 H 0 0 3.4714 4.5161 1.2258 H 0 0 -0.7530 5.3490 3.6271 H 0 0 -3.4490 3.0642 0.2695 H 0 0 -2.4294 3.6386 1.5526 H 0 0 -5.0255 1.6189 2.9485 H 0 0 -4.5506 1.0565 -3.0003 H 0 0 -2.8263 1.0385 -3.3263 H 0 0 -3.5100 3.2630 -3.6895 H 0 0 -2.6654 3.3139 -2.1311 H 0 0 -5.4285 5.3365 -1.5752 H 0 0 -5.6792 -0.7095 -1.2151 H 0 0 -4.8891 -0.9798 0.3489 H 0 0 -5.0023 -2.2957 -0.8295 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 113 > 5.78393 > 129.37614 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3102 2.7002 2.6669 C 0 0 -0.8864 1.6253 1.8401 C 0 0 0.2252 1.0702 1.2254 N 0 0 1.4096 1.6749 1.5872 C 0 0 1.0282 2.7510 2.5063 C 0 0 2.6837 1.4088 1.2625 C 0 0 3.1161 0.2586 0.4415 C 0 0 2.3876 -0.7704 0.1277 N 0 0 3.2277 -1.6230 -0.5535 C 0 0 4.5378 -1.0012 -0.6348 C 0 0 4.5176 0.1969 -0.0322 C 0 0 2.8960 -2.8349 -1.0287 C 0 0 1.5896 -3.3854 -0.9376 C 0 0 0.5157 -2.5510 -1.1424 N 0 0 -0.6553 -3.2591 -1.1508 C 0 0 -0.3478 -4.5899 -0.9229 C 0 0 1.0791 -4.6646 -0.7689 C 0 0 -1.8460 -2.5740 -1.4746 C 0 0 -2.2932 -1.4918 -0.8183 C 0 0 -1.8038 -0.8384 0.2974 N 0 0 -2.7312 0.1569 0.8084 C 0 0 3 0 0 0 -3.4640 0.5745 -0.5029 C 0 0 2 0 0 0 -3.5667 -0.7785 -1.2645 C 0 0 2 0 0 0 -2.1901 1.2763 1.6964 C 0 0 5.5934 1.2060 0.1645 C 0 0 5.4452 2.3931 -0.7760 C 0 0 5.6931 -1.6492 -1.3221 C 0 0 1.8170 -5.8694 -0.5329 C 0 0 3.0059 -5.9827 0.0727 C 0 0 -1.3124 -5.7234 -0.8660 C 0 0 2.0076 3.6824 3.1415 C 0 0 -0.9694 3.6345 3.5770 C 0 0 -1.3764 4.7422 3.2704 O 0 0 -1.0146 3.0976 4.8181 O 0 0 -3.3279 1.9272 2.4798 C 0 0 -4.0921 2.9576 1.6829 C 0 0 -3.2965 3.9607 1.2446 O 0 0 -5.2977 2.9132 1.4776 O 0 0 -2.6849 1.6249 -1.3314 C 0 0 -3.5139 2.1828 -2.4868 C 0 0 -2.7605 3.2754 -3.1953 C 0 0 -1.8564 2.7605 -4.0641 O 0 0 -2.9231 4.4719 -3.0045 O 0 0 -3.5639 -0.6287 -2.3493 H 0 0 -4.8271 -1.5563 -0.8800 C 0 0 -4.4599 0.9702 -0.2733 H 0 0 0.1764 0.3031 0.5728 H 0 0 3.4780 2.0291 1.6636 H 0 0 3.6517 -3.4547 -1.5034 H 0 0 0.5864 -1.5584 -1.3239 H 0 0 -2.4281 -2.9680 -2.3041 H 0 0 -1.0923 -1.2760 0.8697 H 0 0 -3.4389 -0.4109 1.4293 H 0 0 6.5780 0.7542 0.0018 H 0 0 5.6049 1.5519 1.2038 H 0 0 4.5010 2.9226 -0.6136 H 0 0 5.4805 2.0738 -1.8232 H 0 0 6.2606 3.1055 -0.6139 H 0 0 5.9659 -2.5829 -0.8192 H 0 0 6.5820 -1.0124 -1.3357 H 0 0 5.4449 -1.8741 -2.3649 H 0 0 1.3467 -6.7989 -0.8485 H 0 0 3.4550 -6.9619 0.2051 H 0 0 3.5513 -5.1323 0.4644 H 0 0 -2.3493 -5.3732 -0.8527 H 0 0 -1.1533 -6.3193 0.0385 H 0 0 -1.1855 -6.3731 -1.7379 H 0 0 2.7241 3.1280 3.7566 H 0 0 1.5252 4.4190 3.7908 H 0 0 2.5597 4.2392 2.3770 H 0 0 -1.4360 3.7040 5.4638 H 0 0 -3.0222 2.3777 3.4220 H 0 0 -4.0446 1.1553 2.7901 H 0 0 -3.7999 4.6323 0.7369 H 0 0 -1.7506 1.1994 -1.7192 H 0 0 -2.3856 2.4652 -0.6978 H 0 0 -4.4541 2.6091 -2.1178 H 0 0 -3.7847 1.4138 -3.2172 H 0 0 -1.3506 3.4638 -4.5242 H 0 0 -5.7232 -0.9788 -1.1311 H 0 0 -4.8642 -1.7877 0.1896 H 0 0 -4.8806 -2.5050 -1.4251 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 114 > 5.79894000000002 > 129.39115 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3497 3.4113 1.5773 C 0 0 -0.3850 2.3799 0.8312 C 0 0 0.6204 1.6248 0.2558 N 0 0 1.8836 2.0539 0.5865 C 0 0 1.6809 3.2468 1.4122 C 0 0 3.0761 1.5150 0.2957 C 0 0 3.1808 0.1825 -0.3356 C 0 0 2.3222 -0.7842 -0.1880 N 0 0 2.8751 -1.8692 -0.8275 C 0 0 4.1368 -1.4504 -1.4153 C 0 0 4.3806 -0.1641 -1.1203 C 0 0 2.3560 -3.1081 -0.8433 C 0 0 1.1233 -3.4378 -0.2174 C 0 0 0.0154 -2.6820 -0.5105 N 0 0 -1.0957 -3.1873 0.1180 C 0 0 -0.6993 -4.2944 0.8554 C 0 0 0.7096 -4.4631 0.6209 C 0 0 -2.3581 -2.6125 -0.1747 C 0 0 -2.6090 -1.2919 -0.1628 C 0 0 -1.7999 -0.2534 0.2268 N 0 0 -2.2365 1.0600 -0.2175 C 0 0 3 0 0 0 -3.7680 0.8178 -0.3775 C 0 0 2 0 0 0 -3.8992 -0.7024 -0.7111 C 0 0 2 0 0 0 -1.7215 2.1656 0.7149 C 0 0 5.4980 0.7367 -1.5052 C 0 0 6.6197 0.7270 -0.4777 C 0 0 4.9984 -2.3681 -2.2151 C 0 0 1.6050 -5.4622 1.1219 C 0 0 1.2975 -6.7151 1.4785 C 0 0 -1.5958 -5.1301 1.7020 C 0 0 2.8011 4.0478 1.9846 C 0 0 -0.1837 4.4772 2.4220 C 0 0 -0.5337 4.3364 3.5819 O 0 0 -0.2234 5.6341 1.7232 O 0 0 -2.7553 3.0051 1.4331 C 0 0 -3.1010 2.3956 2.7730 C 0 0 -4.0224 3.1671 3.4063 O 0 0 -2.6426 1.3664 3.2458 O 0 0 -4.5064 1.7092 -1.4040 C 0 0 -3.8666 1.8340 -2.7908 C 0 0 -2.8645 2.9605 -2.8931 C 0 0 -2.1288 2.8275 -4.0266 O 0 0 -2.7291 3.8827 -2.1035 O 0 0 -3.9116 -0.8536 -1.7971 H 0 0 -5.1722 -1.2999 -0.1106 C 0 0 -4.2602 0.9678 0.5933 H 0 0 0.4513 0.8159 -0.3223 H 0 0 4.0016 1.9855 0.6085 H 0 0 2.9020 -3.9238 -1.3092 H 0 0 0.0109 -1.8895 -1.1392 H 0 0 -3.1356 -3.3013 -0.4937 H 0 0 -0.8711 -0.4326 0.5859 H 0 0 -1.7932 1.2240 -1.2062 H 0 0 5.1300 1.7600 -1.6412 H 0 0 5.9039 0.4390 -2.4789 H 0 0 7.0478 -0.2754 -0.3692 H 0 0 6.2683 1.0539 0.5062 H 0 0 7.4221 1.4030 -0.7900 H 0 0 5.9112 -1.8776 -2.5663 H 0 0 4.4602 -2.7310 -3.0970 H 0 0 5.3058 -3.2308 -1.6145 H 0 0 2.6561 -5.1871 1.1943 H 0 0 2.0758 -7.3837 1.8326 H 0 0 0.2940 -7.1171 1.4145 H 0 0 -2.5177 -4.5968 1.9562 H 0 0 -1.1084 -5.3966 2.6449 H 0 0 -1.8730 -6.0473 1.1733 H 0 0 3.4318 3.4257 2.6282 H 0 0 2.4461 4.8865 2.5911 H 0 0 3.4224 4.4641 1.1847 H 0 0 -0.5767 6.3745 2.2611 H 0 0 -3.6697 3.1065 0.8491 H 0 0 -2.4161 4.0297 1.5865 H 0 0 -4.2681 2.7960 4.2805 H 0 0 -4.6626 2.7070 -0.9820 H 0 0 -5.5137 1.2951 -1.5397 H 0 0 -4.6534 2.0572 -3.5214 H 0 0 -3.3858 0.8969 -3.0866 H 0 0 -1.4762 3.5532 -4.1248 H 0 0 -6.0595 -0.7628 -0.4604 H 0 0 -5.1589 -1.2537 0.9841 H 0 0 -5.2917 -2.3493 -0.3991 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 115 > 5.82930000000002 > 129.42151 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4058 3.2050 2.0495 C 0 0 -0.9826 1.9967 1.4337 C 0 0 0.1303 1.3371 0.9372 N 0 0 1.3167 1.9824 1.2067 C 0 0 0.9362 3.2099 1.9101 C 0 0 2.5895 1.6541 0.9402 C 0 0 3.0120 0.4004 0.2805 C 0 0 2.2536 -0.6217 0.0170 N 0 0 3.0866 -1.5637 -0.5441 C 0 0 4.4283 -1.0090 -0.5995 C 0 0 4.4339 0.2351 -0.0994 C 0 0 2.7294 -2.7942 -0.9463 C 0 0 1.4055 -3.3058 -0.8827 C 0 0 0.3509 -2.4567 -1.1293 N 0 0 -0.8315 -3.1472 -1.1516 C 0 0 -0.5500 -4.4792 -0.8947 C 0 0 0.8691 -4.5734 -0.7040 C 0 0 -2.0181 -2.4642 -1.4984 C 0 0 -2.4523 -1.3425 -0.9016 C 0 0 -1.9229 -0.6094 0.1436 N 0 0 -2.8434 0.3886 0.6558 C 0 0 3 0 0 0 -3.7228 0.6738 -0.6009 C 0 0 2 0 0 0 -3.7722 -0.7009 -1.3183 C 0 0 2 0 0 0 -2.2841 1.6157 1.3754 C 0 0 5.5487 1.2041 0.0820 C 0 0 5.5404 2.2941 -0.9799 C 0 0 5.5889 -1.7626 -1.1587 C 0 0 1.5806 -5.7856 -0.4282 C 0 0 2.7304 -5.9095 0.2470 C 0 0 -1.5336 -5.5969 -0.8382 C 0 0 1.9151 4.2530 2.3391 C 0 0 -1.0774 4.3599 2.6402 C 0 0 -1.5489 5.2885 2.0046 O 0 0 -1.0716 4.2529 3.9876 O 0 0 -3.4160 2.3771 2.0576 C 0 0 -3.8174 1.6850 3.3376 C 0 0 -2.9113 1.8934 4.3228 O 0 0 -4.8265 1.0072 3.4742 O 0 0 -3.2372 1.8154 -1.5277 C 0 0 -1.9022 1.6160 -2.2404 C 0 0 -1.5067 2.8731 -2.9669 C 0 0 -2.0862 2.9338 -4.1906 O 0 0 -0.7777 3.7417 -2.5096 O 0 0 -3.8287 -0.5753 -2.4059 H 0 0 -4.9741 -1.5295 -0.8546 C 0 0 -4.7317 0.9581 -0.2733 H 0 0 0.0856 0.4620 0.4394 H 0 0 3.3859 2.3246 1.2437 H 0 0 3.4869 -3.4706 -1.3332 H 0 0 0.4418 -1.4685 -1.3249 H 0 0 -2.6342 -2.9203 -2.2697 H 0 0 -1.1869 -1.0119 0.7107 H 0 0 -3.4652 -0.1485 1.3855 H 0 0 6.5147 0.6885 0.0445 H 0 0 5.5032 1.6535 1.0799 H 0 0 4.6178 2.8825 -0.9490 H 0 0 5.6381 1.8676 -1.9840 H 0 0 6.3797 2.9791 -0.8221 H 0 0 5.7863 -2.6617 -0.5656 H 0 0 6.5071 -1.1686 -1.1689 H 0 0 5.3915 -2.0633 -2.1932 H 0 0 1.1201 -6.7100 -0.7716 H 0 0 3.1631 -6.8922 0.4054 H 0 0 3.2573 -5.0627 0.6711 H 0 0 -2.5644 -5.2296 -0.8182 H 0 0 -1.3813 -6.2000 0.0628 H 0 0 -1.4209 -6.2444 -1.7137 H 0 0 2.6269 3.8387 3.0608 H 0 0 1.4322 5.1106 2.8169 H 0 0 2.4726 4.6358 1.4778 H 0 0 -1.5088 5.0184 4.4177 H 0 0 -4.2992 2.4241 1.4106 H 0 0 -3.2137 3.4208 2.2795 H 0 0 -3.1651 1.4398 5.1547 H 0 0 -3.2110 2.7543 -0.9604 H 0 0 -4.0094 1.9711 -2.2940 H 0 0 -1.9419 0.7932 -2.9623 H 0 0 -1.0931 1.3819 -1.5454 H 0 0 -1.8442 3.7554 -4.6689 H 0 0 -5.9096 -1.0114 -1.0911 H 0 0 -4.9549 -1.7142 0.2251 H 0 0 -4.9988 -2.5018 -1.3583 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 116 > 5.87119000000001 > 129.4634 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3453 3.2867 1.5555 C 0 0 -0.3238 2.2533 0.7540 C 0 0 0.7295 1.5321 0.2213 N 0 0 1.9616 1.9716 0.6422 C 0 0 1.6872 3.1500 1.4675 C 0 0 3.1762 1.4462 0.4274 C 0 0 3.3287 0.1177 -0.2032 C 0 0 2.4807 -0.8635 -0.0913 N 0 0 3.0716 -1.9353 -0.7189 C 0 0 4.3480 -1.4933 -1.2567 C 0 0 4.5628 -0.2064 -0.9423 C 0 0 2.5719 -3.1817 -0.7640 C 0 0 1.3303 -3.5402 -0.1723 C 0 0 0.2182 -2.8027 -0.5049 N 0 0 -0.9125 -3.3346 0.0661 C 0 0 -0.5257 -4.4465 0.7977 C 0 0 0.9002 -4.5689 0.6527 C 0 0 -2.1735 -2.7794 -0.2689 C 0 0 -2.4406 -1.4618 -0.2893 C 0 0 -1.6504 -0.4082 0.0831 N 0 0 -2.0627 0.8903 -0.4157 C 0 0 3 0 0 0 -3.5668 0.6439 -0.7562 C 0 0 2 0 0 0 -3.7254 -0.9086 -0.8716 C 0 0 2 0 0 0 -1.6451 1.9945 0.5703 C 0 0 5.6832 0.7118 -1.2741 C 0 0 6.7624 0.7080 -0.2017 C 0 0 5.2543 -2.3928 -2.0273 C 0 0 1.6982 -5.6054 1.2374 C 0 0 3.0087 -5.5661 1.5091 C 0 0 -1.4234 -5.3521 1.5683 C 0 0 2.7557 3.9693 2.1078 C 0 0 -0.2573 4.3422 2.3648 C 0 0 -0.6153 4.2113 3.5234 O 0 0 -0.3474 5.4773 1.6358 O 0 0 -2.7449 2.7504 1.2822 C 0 0 -3.1664 2.0203 2.5377 C 0 0 -4.2023 2.6738 3.1256 O 0 0 -2.6695 0.9997 2.9897 O 0 0 -4.0129 1.3061 -2.0774 C 0 0 -3.9775 2.8288 -2.0696 C 0 0 -4.4105 3.3730 -3.4041 C 0 0 -3.3776 3.3926 -4.2818 O 0 0 -5.5470 3.7328 -3.6753 O 0 0 -3.7838 -1.2056 -1.9273 H 0 0 -4.9863 -1.3878 -0.1523 C 0 0 -4.2213 0.9906 0.0498 H 0 0 0.6108 0.7225 -0.3686 H 0 0 4.0755 1.9194 0.8051 H 0 0 3.1442 -3.9830 -1.2231 H 0 0 0.2257 -2.0063 -1.1284 H 0 0 -2.9415 -3.4810 -0.5842 H 0 0 -0.7314 -0.5718 0.4738 H 0 0 -1.5309 1.0707 -1.3608 H 0 0 6.1326 0.4270 -2.2325 H 0 0 5.3078 1.7315 -1.4173 H 0 0 7.5686 1.3960 -0.4762 H 0 0 6.3673 1.0232 0.7693 H 0 0 7.1984 -0.2898 -0.0828 H 0 0 6.1735 -1.8868 -2.3371 H 0 0 4.7578 -2.7564 -2.9330 H 0 0 5.5491 -3.2554 -1.4204 H 0 0 1.1775 -6.5184 1.5207 H 0 0 3.6286 -4.7008 1.3078 H 0 0 3.4916 -6.4226 1.9692 H 0 0 -2.4330 -4.9398 1.6614 H 0 0 -1.0365 -5.5081 2.5805 H 0 0 -1.4987 -6.3241 1.0704 H 0 0 3.4178 4.3975 1.3479 H 0 0 3.3563 3.3571 2.7886 H 0 0 2.3488 4.8009 2.6911 H 0 0 -0.7476 6.2113 2.1489 H 0 0 -3.6164 2.8871 0.6427 H 0 0 -2.4468 3.7617 1.5550 H 0 0 -4.4952 2.2250 3.9473 H 0 0 -3.3887 0.9347 -2.9012 H 0 0 -5.0358 0.9808 -2.3095 H 0 0 -2.9800 3.2183 -1.8413 H 0 0 -4.6610 3.2306 -1.3139 H 0 0 -3.6508 3.7365 -5.1589 H 0 0 -5.1275 -2.4667 -0.2751 H 0 0 -5.8737 -0.8907 -0.5584 H 0 0 -4.9404 -1.1763 0.9220 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 117 > 5.87763000000001 > 129.46984 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7082 3.2200 2.3154 C 0 0 -0.0026 2.4181 1.3095 C 0 0 1.0068 1.6758 0.7275 N 0 0 2.2322 1.8535 1.3171 C 0 0 2.0229 2.8996 2.3203 C 0 0 3.3845 1.2164 1.0649 C 0 0 3.4139 0.0704 0.1279 C 0 0 2.4706 -0.8181 -0.0042 N 0 0 2.9485 -1.7325 -0.9156 C 0 0 4.2676 -1.2916 -1.3420 C 0 0 4.6143 -0.1690 -0.6936 C 0 0 2.3229 -2.8603 -1.2957 C 0 0 1.0584 -3.2569 -0.7813 C 0 0 0.0036 -2.3825 -0.8638 N 0 0 -1.1207 -2.9143 -0.2776 C 0 0 -0.8092 -4.2132 0.1101 C 0 0 0.5679 -4.4345 -0.2387 C 0 0 -2.3271 -2.1615 -0.2280 C 0 0 -2.3987 -0.8249 -0.1032 C 0 0 -1.3974 0.0958 0.0320 N 0 0 -1.7580 1.4843 -0.1996 C 0 0 3 0 0 0 -3.2661 1.3497 -0.6210 C 0 0 2 0 0 0 -3.7069 -0.0632 -0.1336 C 0 0 2 0 0 0 -1.3216 2.3578 0.9870 C 0 0 5.8254 0.6870 -0.7877 C 0 0 6.8814 0.2955 0.2349 C 0 0 5.0801 -2.0330 -2.3495 C 0 0 1.3763 -5.6021 -0.0552 C 0 0 0.9596 -6.8741 -0.0528 C 0 0 -1.7431 -5.1625 0.7801 C 0 0 3.1282 3.4696 3.1421 C 0 0 0.1817 4.2895 3.1610 C 0 0 0.0353 4.2145 4.3697 O 0 0 -0.0775 5.3801 2.4058 O 0 0 -2.3928 3.1540 1.6946 C 0 0 -2.7351 4.4103 0.9255 C 0 0 -3.7230 5.0882 1.5654 O 0 0 -2.2202 4.7904 -0.1154 O 0 0 -3.3767 1.5084 -2.1629 C 0 0 -4.8153 1.5010 -2.6914 C 0 0 -5.2719 0.1538 -3.1986 C 0 0 -6.6269 0.1181 -3.2772 O 0 0 -4.5506 -0.7750 -3.5299 O 0 0 -4.4172 -0.5258 -0.8223 H 0 0 -4.3472 -0.0297 1.2546 C 0 0 -3.8970 2.1286 -0.1843 H 0 0 0.8698 1.0546 -0.0539 H 0 0 4.3055 1.4709 1.5762 H 0 0 2.8140 -3.5551 -1.9713 H 0 0 0.0559 -1.4649 -1.2850 H 0 0 -3.2558 -2.7241 -0.2904 H 0 0 -0.4502 -0.2013 0.2148 H 0 0 -1.1900 1.8491 -1.0667 H 0 0 5.5561 1.7410 -0.6554 H 0 0 6.2591 0.6185 -1.7919 H 0 0 7.2118 -0.7381 0.0861 H 0 0 6.5045 0.3871 1.2586 H 0 0 7.7573 0.9453 0.1392 H 0 0 6.0511 -1.5610 -2.5261 H 0 0 4.5563 -2.0764 -3.3102 H 0 0 5.2753 -3.0560 -2.0112 H 0 0 2.4475 -5.4462 0.0618 H 0 0 1.6754 -7.6789 0.0820 H 0 0 -0.0764 -7.1538 -0.2002 H 0 0 -1.2334 -5.7233 1.5697 H 0 0 -2.1538 -5.8689 0.0520 H 0 0 -2.5807 -4.6378 1.2509 H 0 0 3.5807 2.6938 3.7685 H 0 0 2.7843 4.2678 3.8064 H 0 0 3.9061 3.8948 2.4991 H 0 0 -0.4222 6.1246 2.9434 H 0 0 -2.0920 3.4358 2.7050 H 0 0 -3.2975 2.5563 1.8247 H 0 0 -3.9667 5.9105 1.0895 H 0 0 -2.7601 0.7579 -2.6716 H 0 0 -2.9462 2.4860 -2.4191 H 0 0 -4.8841 2.1862 -3.5448 H 0 0 -5.5069 1.8520 -1.9177 H 0 0 -6.9494 -0.7426 -3.6201 H 0 0 -5.2126 0.6410 1.2648 H 0 0 -3.6470 0.3006 2.0286 H 0 0 -4.6975 -1.0283 1.5396 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 118 > 5.88801000000001 > 129.48022 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2373 3.1509 2.0078 C 0 0 -0.4441 2.1801 1.1415 C 0 0 0.5995 1.5380 0.5034 N 0 0 1.8381 1.9303 0.9428 C 0 0 1.5786 3.0196 1.8870 C 0 0 3.0395 1.4314 0.6190 C 0 0 3.1402 0.2110 -0.2137 C 0 0 2.3207 -0.8008 -0.1662 N 0 0 2.8363 -1.7357 -1.0350 C 0 0 4.0370 -1.1745 -1.6349 C 0 0 4.2817 0.0454 -1.1317 C 0 0 2.3427 -2.9691 -1.2424 C 0 0 1.1973 -3.4721 -0.5669 C 0 0 0.0264 -2.7579 -0.6217 N 0 0 -0.9587 -3.3744 0.1137 C 0 0 -0.4336 -4.5721 0.5866 C 0 0 0.9274 -4.6412 0.1282 C 0 0 -2.2529 -2.7899 0.2046 C 0 0 -2.4984 -1.4686 0.2355 C 0 0 -1.6229 -0.4200 0.2272 N 0 0 -2.1759 0.8844 -0.0956 C 0 0 3 0 0 0 -3.6767 0.5366 -0.3765 C 0 0 2 0 0 0 -3.8952 -0.8856 0.2399 C 0 0 2 0 0 0 -1.7648 1.9073 0.9741 C 0 0 5.3482 1.0364 -1.4299 C 0 0 6.5386 0.8939 -0.4934 C 0 0 4.8500 -1.9057 -2.6494 C 0 0 1.9076 -5.6640 0.3378 C 0 0 1.6800 -6.9723 0.5057 C 0 0 -1.1647 -5.5640 1.4253 C 0 0 2.6633 3.8015 2.5453 C 0 0 -0.3560 4.1921 2.8439 C 0 0 -0.4039 4.1635 4.0624 O 0 0 -0.8037 5.2013 2.0648 O 0 0 -2.8630 2.5786 1.7637 C 0 0 -3.4565 3.7435 1.0058 C 0 0 -4.5820 4.1766 1.6307 O 0 0 -3.0047 4.2600 -0.0047 O 0 0 -3.9870 0.4821 -1.8986 C 0 0 -4.0379 1.8523 -2.5796 C 0 0 -2.7137 2.3227 -3.1219 C 0 0 -2.2367 1.4767 -4.0674 O 0 0 -2.1479 3.3523 -2.7832 O 0 0 -4.5742 -1.4813 -0.3821 H 0 0 -4.4613 -0.8336 1.6584 C 0 0 -4.3753 1.2550 0.0610 H 0 0 0.4767 0.8272 -0.2004 H 0 0 3.9598 1.8504 1.0089 H 0 0 2.8635 -3.6609 -1.8987 H 0 0 -0.0880 -1.8884 -1.1250 H 0 0 -3.0964 -3.4746 0.2538 H 0 0 -0.6330 -0.5765 0.3520 H 0 0 -1.7121 1.2153 -1.0298 H 0 0 4.9479 2.0546 -1.3663 H 0 0 5.6929 0.9206 -2.4639 H 0 0 6.9958 -0.0974 -0.5835 H 0 0 6.2490 1.0402 0.5521 H 0 0 7.3018 1.6395 -0.7387 H 0 0 5.2202 -2.8512 -2.2394 H 0 0 5.7230 -1.3307 -2.9726 H 0 0 4.2510 -2.1220 -3.5402 H 0 0 2.9515 -5.3547 0.3279 H 0 0 2.5135 -7.6541 0.6418 H 0 0 0.6865 -7.4033 0.4945 H 0 0 -2.0320 -5.1127 1.9179 H 0 0 -0.5198 -5.9614 2.2152 H 0 0 -1.5217 -6.3938 0.8076 H 0 0 3.2830 3.1494 3.1695 H 0 0 2.2721 4.5954 3.1884 H 0 0 3.3042 4.2769 1.7953 H 0 0 -1.1984 5.9263 2.5947 H 0 0 -2.5093 2.9415 2.7308 H 0 0 -3.6541 1.8645 2.0014 H 0 0 -4.9837 4.9418 1.1666 H 0 0 -4.9825 0.0342 -2.0178 H 0 0 -3.2831 -0.1879 -2.4066 H 0 0 -4.4332 2.6145 -1.8996 H 0 0 -4.7271 1.8142 -3.4326 H 0 0 -1.3814 1.7855 -4.4351 H 0 0 -5.4024 -0.2744 1.6793 H 0 0 -3.7682 -0.3682 2.3663 H 0 0 -4.6678 -1.8453 2.0257 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 119 > 5.90185 > 129.49406 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3186 3.2359 1.9348 C 0 0 -0.3895 2.2371 1.1237 C 0 0 0.6322 1.5720 0.4743 N 0 0 1.8841 1.9786 0.8580 C 0 0 1.6553 3.1035 1.7680 C 0 0 3.0741 1.4665 0.5135 C 0 0 3.1495 0.2189 -0.2812 C 0 0 2.3258 -0.7862 -0.1855 N 0 0 2.8177 -1.7502 -1.0362 C 0 0 4.0090 -1.2150 -1.6775 C 0 0 4.2708 0.0181 -1.2172 C 0 0 2.3143 -2.9865 -1.1979 C 0 0 1.1806 -3.4686 -0.4880 C 0 0 0.0156 -2.7432 -0.5199 N 0 0 -0.9585 -3.3458 0.2416 C 0 0 -0.4329 -4.5438 0.7128 C 0 0 0.9161 -4.6290 0.2236 C 0 0 -2.2470 -2.7521 0.3550 C 0 0 -2.4860 -1.4295 0.3697 C 0 0 -1.6068 -0.3853 0.3234 N 0 0 -2.1606 0.9129 -0.0212 C 0 0 3 0 0 0 -3.6704 0.5693 -0.2536 C 0 0 2 0 0 0 -3.8798 -0.8397 0.3952 C 0 0 2 0 0 0 -1.7151 1.9628 1.0067 C 0 0 5.3367 0.9926 -1.5679 C 0 0 6.5433 0.8748 -0.6490 C 0 0 4.7971 -1.9820 -2.6854 C 0 0 1.8902 -5.6605 0.4180 C 0 0 1.6524 -6.9666 0.5895 C 0 0 -1.1530 -5.5233 1.5753 C 0 0 2.7608 3.9188 2.3465 C 0 0 -0.2598 4.3156 2.7330 C 0 0 -0.8046 5.3057 2.2746 O 0 0 -0.1049 4.0444 4.0487 O 0 0 -2.7857 2.6587 1.8120 C 0 0 -3.3839 3.8167 1.0477 C 0 0 -4.5118 4.2483 1.6691 O 0 0 -2.9312 4.3318 0.0369 O 0 0 -4.0241 0.4901 -1.7648 C 0 0 -4.0856 1.8491 -2.4672 C 0 0 -2.7745 2.3006 -3.0554 C 0 0 -2.3319 1.4362 -4.0010 O 0 0 -2.1914 3.3308 -2.7496 O 0 0 -4.5762 -1.4444 -0.1982 H 0 0 -4.4112 -0.7556 1.8256 C 0 0 -4.3524 1.2999 0.1899 H 0 0 0.4862 0.8360 -0.1984 H 0 0 4.0060 1.8989 0.8588 H 0 0 2.8196 -3.6982 -1.8451 H 0 0 -0.1030 -1.8778 -1.0290 H 0 0 -3.0925 -3.4314 0.4348 H 0 0 -0.6152 -0.5435 0.4312 H 0 0 -1.7195 1.2131 -0.9767 H 0 0 4.9427 2.0145 -1.5312 H 0 0 5.6619 0.8404 -2.6035 H 0 0 6.9943 -0.1213 -0.7143 H 0 0 6.2737 1.0572 0.3962 H 0 0 7.3054 1.6079 -0.9325 H 0 0 5.1695 -2.9173 -2.2544 H 0 0 5.6670 -1.4232 -3.0431 H 0 0 4.1789 -2.2209 -3.5571 H 0 0 2.9367 -5.3610 0.3914 H 0 0 2.4810 -7.6568 0.7122 H 0 0 0.6544 -7.3873 0.5937 H 0 0 -0.4918 -5.9262 2.3487 H 0 0 -1.5372 -6.3508 0.9708 H 0 0 -2.0007 -5.0592 2.0897 H 0 0 3.4028 3.3002 2.9822 H 0 0 2.3906 4.7459 2.9595 H 0 0 3.3745 4.3544 1.5510 H 0 0 -0.4856 4.7493 4.6148 H 0 0 -2.4044 3.0333 2.7642 H 0 0 -3.5776 1.9570 2.0822 H 0 0 -4.9149 5.0108 1.2018 H 0 0 -5.0255 0.0471 -1.8477 H 0 0 -3.3392 -0.1934 -2.2806 H 0 0 -4.4555 2.6258 -1.7892 H 0 0 -4.7996 1.8018 -3.2991 H 0 0 -1.4853 1.7325 -4.3983 H 0 0 -5.3513 -0.1952 1.8567 H 0 0 -3.7011 -0.2740 2.5054 H 0 0 -4.6089 -1.7584 2.2208 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 120 > 5.90998999999999 > 129.5022 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1603 3.4739 1.2449 C 0 0 -0.4743 2.3428 0.5563 C 0 0 0.5965 1.6412 0.0322 N 0 0 1.8139 2.1391 0.4275 C 0 0 1.5057 3.3760 1.1510 C 0 0 3.0405 1.6235 0.2663 C 0 0 3.2367 0.2576 -0.2680 C 0 0 2.4055 -0.7347 -0.1244 N 0 0 3.0455 -1.8311 -0.6557 C 0 0 4.3315 -1.3930 -1.1749 C 0 0 4.5047 -0.0835 -0.9401 C 0 0 2.5853 -3.0934 -0.6371 C 0 0 1.3303 -3.4647 -0.0824 C 0 0 0.2053 -2.7837 -0.4752 N 0 0 -0.9178 -3.3289 0.0991 C 0 0 -0.5129 -4.3912 0.8951 C 0 0 0.9156 -4.4867 0.7599 C 0 0 -2.1884 -2.8240 -0.2795 C 0 0 -2.4918 -1.5153 -0.3240 C 0 0 -1.7364 -0.4416 0.0599 N 0 0 -2.1581 0.8336 -0.4815 C 0 0 3 0 0 0 -3.6488 0.5659 -0.8501 C 0 0 2 0 0 0 -3.7686 -0.9941 -0.9540 C 0 0 2 0 0 0 -1.7758 1.9644 0.4832 C 0 0 5.6155 0.8383 -1.2947 C 0 0 6.6583 0.9295 -0.1907 C 0 0 5.2867 -2.3167 -1.8526 C 0 0 1.8264 -5.4199 1.3522 C 0 0 1.5626 -6.6785 1.7233 C 0 0 -1.4175 -5.2497 1.7100 C 0 0 2.5552 4.3156 1.6402 C 0 0 -0.4766 4.6552 1.8257 C 0 0 -0.4271 4.9678 3.0038 O 0 0 -1.0926 5.3644 0.8526 O 0 0 -2.8791 2.5768 1.3169 C 0 0 -3.3312 1.6107 2.3908 C 0 0 -4.5899 1.9203 2.7961 O 0 0 -2.6694 0.7052 2.8761 O 0 0 -4.1020 1.2089 -2.1819 C 0 0 -4.2699 2.7273 -2.1602 C 0 0 -2.9745 3.4870 -2.2921 C 0 0 -3.0451 4.6668 -1.6263 O 0 0 -2.0004 3.1314 -2.9386 O 0 0 -3.7838 -1.3001 -2.0086 H 0 0 -5.0404 -1.4955 -0.2706 C 0 0 -4.3242 0.9053 -0.0586 H 0 0 0.5009 0.7640 -0.4569 H 0 0 3.9233 2.1452 0.6186 H 0 0 3.2042 -3.9022 -1.0164 H 0 0 0.2001 -2.0118 -1.1290 H 0 0 -2.9233 -3.5541 -0.6080 H 0 0 -0.8216 -0.5781 0.4708 H 0 0 -1.6078 0.9832 -1.4201 H 0 0 5.2233 1.8374 -1.5159 H 0 0 6.1025 0.5039 -2.2179 H 0 0 7.1127 -0.0477 0.0057 H 0 0 6.2244 1.2959 0.7452 H 0 0 7.4572 1.6185 -0.4837 H 0 0 5.5817 -3.1289 -1.1799 H 0 0 6.2034 -1.8079 -2.1650 H 0 0 4.8317 -2.7529 -2.7480 H 0 0 2.8530 -5.0840 1.4898 H 0 0 2.3483 -7.2932 2.1511 H 0 0 0.5894 -7.1373 1.6007 H 0 0 -0.9788 -5.4618 2.6899 H 0 0 -1.6109 -6.1956 1.1946 H 0 0 -2.3807 -4.7603 1.8881 H 0 0 3.1823 3.8317 2.3963 H 0 0 2.1314 5.2161 2.0939 H 0 0 3.1952 4.6414 0.8134 H 0 0 -1.5213 6.1734 1.2046 H 0 0 -3.7231 2.8606 0.6867 H 0 0 -2.5816 3.4802 1.8450 H 0 0 -4.9005 1.3213 3.5081 H 0 0 -5.0814 0.7840 -2.4400 H 0 0 -3.4200 0.9137 -2.9891 H 0 0 -4.7993 3.0326 -1.2524 H 0 0 -4.8899 3.0322 -3.0120 H 0 0 -2.2159 5.1841 -1.7115 H 0 0 -5.9257 -1.0229 -0.7087 H 0 0 -5.0335 -1.2731 0.8024 H 0 0 -5.1525 -2.5785 -0.3868 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 121 > 5.92542 > 129.51763 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4077 2.7662 2.6306 C 0 0 -0.9373 1.6641 1.8082 C 0 0 0.2027 1.1212 1.2367 N 0 0 1.3635 1.7547 1.6236 C 0 0 0.9335 2.8420 2.5075 C 0 0 2.6521 1.5018 1.3502 C 0 0 3.1335 0.3337 0.5827 C 0 0 2.4236 -0.6937 0.2228 N 0 0 3.3088 -1.5614 -0.3784 C 0 0 4.6246 -0.9468 -0.3681 C 0 0 4.5680 0.2530 0.2275 C 0 0 3.0131 -2.7793 -0.8613 C 0 0 1.7063 -3.3380 -0.8682 C 0 0 0.6286 -2.5161 -1.0885 N 0 0 -0.5266 -3.2462 -1.1572 C 0 0 -0.2059 -4.5798 -0.9510 C 0 0 1.2197 -4.6357 -0.7834 C 0 0 -1.7230 -2.5802 -1.5018 C 0 0 -2.2074 -1.5065 -0.8583 C 0 0 -1.7563 -0.8332 0.2617 N 0 0 -2.7202 0.1396 0.7493 C 0 0 3 0 0 0 -3.4426 0.5261 -0.5773 C 0 0 2 0 0 0 -3.4940 -0.8338 -1.3298 C 0 0 2 0 0 0 -2.2285 1.2836 1.6350 C 0 0 5.6247 1.2768 0.4464 C 0 0 6.2768 1.1425 1.8146 C 0 0 5.8301 -1.6050 -0.9509 C 0 0 2.0647 -5.7708 -0.5623 C 0 0 1.8498 -7.0266 -0.9725 C 0 0 -1.1794 -5.7071 -0.9275 C 0 0 1.8745 3.8061 3.1520 C 0 0 -1.1116 3.7041 3.5027 C 0 0 -1.5339 4.7961 3.1622 O 0 0 -1.1781 3.1925 4.7535 O 0 0 -3.4003 1.9179 2.3811 C 0 0 -4.1696 2.9214 1.5549 C 0 0 -3.3880 3.9378 1.1226 O 0 0 -5.3689 2.8465 1.3230 O 0 0 -2.6818 1.5924 -1.4027 C 0 0 -3.5153 2.1238 -2.5674 C 0 0 -2.7698 3.2099 -3.2937 C 0 0 -2.9648 4.4147 -2.7037 O 0 0 -2.0588 3.0334 -4.2723 O 0 0 -3.4789 -0.6921 -2.4156 H 0 0 -4.7368 -1.6456 -0.9582 C 0 0 -4.4530 0.8939 -0.3666 H 0 0 0.1894 0.3403 0.5991 H 0 0 3.4212 2.1441 1.7658 H 0 0 3.8059 -3.4048 -1.2631 H 0 0 0.6862 -1.5164 -1.2316 H 0 0 -2.2845 -2.9902 -2.3381 H 0 0 -1.0468 -1.2508 0.8511 H 0 0 -3.4218 -0.4425 1.3639 H 0 0 5.2102 2.2841 0.3273 H 0 0 6.3995 1.1915 -0.3243 H 0 0 6.7568 0.1645 1.9287 H 0 0 5.5481 1.2589 2.6231 H 0 0 7.0460 1.9110 1.9419 H 0 0 6.7337 -1.0005 -0.8290 H 0 0 5.6939 -1.7786 -2.0234 H 0 0 6.0193 -2.5668 -0.4625 H 0 0 2.9979 -5.5925 -0.0302 H 0 0 2.5783 -7.8005 -0.7521 H 0 0 0.9771 -7.3192 -1.5430 H 0 0 -2.1999 -5.3512 -0.7512 H 0 0 -0.9424 -6.4138 -0.1262 H 0 0 -1.1698 -6.2385 -1.8842 H 0 0 2.5818 3.2797 3.8014 H 0 0 1.3579 4.5470 3.7693 H 0 0 2.4394 4.3574 2.3929 H 0 0 -1.6294 3.8030 5.3748 H 0 0 -3.1280 2.3861 3.3251 H 0 0 -4.1064 1.1329 2.6832 H 0 0 -3.8954 4.5916 0.5961 H 0 0 -1.7343 1.1903 -1.7837 H 0 0 -2.4077 2.4407 -0.7690 H 0 0 -4.4752 2.5233 -2.2199 H 0 0 -3.7498 1.3388 -3.2935 H 0 0 -2.4725 5.1293 -3.1609 H 0 0 -5.6455 -1.0972 -1.2278 H 0 0 -4.7832 -1.8694 0.1126 H 0 0 -4.7540 -2.6000 -1.4958 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 122 > 5.98031 > 129.57252 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5195 3.2117 2.2044 C 0 0 -0.2807 2.3473 1.3264 C 0 0 0.6749 1.6477 0.6150 N 0 0 1.9606 1.9094 1.0148 C 0 0 1.8378 2.9686 2.0189 C 0 0 3.0988 1.3286 0.6090 C 0 0 3.0530 0.1538 -0.2909 C 0 0 2.1574 -0.7911 -0.2453 N 0 0 2.5390 -1.7089 -1.1973 C 0 0 3.7447 -1.2110 -1.8409 C 0 0 4.1205 -0.0475 -1.2872 C 0 0 1.9274 -2.8809 -1.4428 C 0 0 0.7871 -3.3238 -0.7195 C 0 0 -0.3177 -2.5068 -0.6881 N 0 0 -1.3319 -3.0696 0.0500 C 0 0 -0.9012 -4.3316 0.4365 C 0 0 0.4443 -4.4876 -0.0491 C 0 0 -2.5654 -2.3795 0.2090 C 0 0 -2.6920 -1.0441 0.3030 C 0 0 -1.7262 -0.0762 0.3112 N 0 0 -2.1698 1.2881 0.0925 C 0 0 3 0 0 0 -3.7027 1.0895 -0.1440 C 0 0 2 0 0 0 -4.0349 -0.3461 0.3675 C 0 0 2 0 0 0 -1.6264 2.2039 1.2013 C 0 0 5.2472 0.8708 -1.5964 C 0 0 6.4717 0.5804 -0.7416 C 0 0 4.4317 -1.9439 -2.9434 C 0 0 1.2528 -5.6562 0.1354 C 0 0 2.5896 -5.7322 0.1187 C 0 0 -1.6831 -5.3327 1.2168 C 0 0 3.0146 3.6227 2.6583 C 0 0 0.0569 4.2694 3.1006 C 0 0 0.0839 4.2120 4.3188 O 0 0 -0.3651 5.3285 2.3747 O 0 0 -2.6295 2.9390 2.0575 C 0 0 -3.1584 4.1647 1.3473 C 0 0 -4.0908 4.7793 2.1206 O 0 0 -2.8187 4.5722 0.2466 O 0 0 -4.1148 1.2994 -1.6291 C 0 0 -3.6047 0.3065 -2.6783 C 0 0 -2.1974 0.5821 -3.1408 C 0 0 -1.4524 -0.5502 -3.1365 O 0 0 -1.7746 1.6726 -3.4974 O 0 0 -4.7750 -0.8302 -0.2802 H 0 0 -4.5761 -0.3443 1.7976 C 0 0 -4.2959 1.8240 0.4082 H 0 0 0.4611 0.9907 -0.1186 H 0 0 4.0691 1.6467 0.9721 H 0 0 2.3401 -3.5697 -2.1746 H 0 0 -0.3734 -1.6094 -1.1506 H 0 0 -3.4651 -2.9888 0.2525 H 0 0 -0.7521 -0.3258 0.4034 H 0 0 -1.7256 1.6664 -0.8339 H 0 0 4.9367 1.9122 -1.4551 H 0 0 5.5234 0.7874 -2.6538 H 0 0 6.8394 -0.4375 -0.9105 H 0 0 6.2535 0.6897 0.3256 H 0 0 7.2794 1.2754 -0.9927 H 0 0 4.7420 -2.9400 -2.6104 H 0 0 5.3308 -1.4245 -3.2882 H 0 0 3.7658 -2.0557 -3.8055 H 0 0 0.7235 -6.5852 0.3397 H 0 0 3.0789 -6.6866 0.2862 H 0 0 3.2296 -4.8727 -0.0386 H 0 0 -2.5878 -4.8953 1.6499 H 0 0 -1.0847 -5.7319 2.0422 H 0 0 -1.9832 -6.1639 0.5706 H 0 0 3.6004 2.8912 3.2247 H 0 0 2.7234 4.4169 3.3519 H 0 0 3.6624 4.0750 1.8999 H 0 0 -0.6722 6.0649 2.9453 H 0 0 -2.2011 3.2489 3.0125 H 0 0 -3.4648 2.2855 2.3193 H 0 0 -4.4525 5.5808 1.6859 H 0 0 -3.8435 2.3216 -1.9226 H 0 0 -5.2123 1.2603 -1.6599 H 0 0 -4.2325 0.3802 -3.5753 H 0 0 -3.6956 -0.7270 -2.3334 H 0 0 -0.5344 -0.3854 -3.4404 H 0 0 -5.4753 0.2762 1.8699 H 0 0 -3.8421 0.0306 2.5182 H 0 0 -4.8475 -1.3597 2.1076 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 123 > 5.99487999999999 > 129.58709 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4433 3.3400 1.7254 C 0 0 -0.2384 2.3278 0.9059 C 0 0 0.8058 1.5933 0.3737 N 0 0 2.0430 2.0154 0.7978 C 0 0 1.7830 3.1882 1.6355 C 0 0 3.2532 1.4825 0.5768 C 0 0 3.3984 0.1632 -0.0739 C 0 0 2.5372 -0.8086 0.0132 N 0 0 3.1306 -1.8829 -0.6067 C 0 0 4.4247 -1.4532 -1.1121 C 0 0 4.6388 -0.1646 -0.8029 C 0 0 2.6193 -3.1240 -0.6656 C 0 0 1.3533 -3.4663 -0.1175 C 0 0 0.2612 -2.7120 -0.4678 N 0 0 -0.8832 -3.2273 0.0887 C 0 0 -0.5261 -4.3418 0.8353 C 0 0 0.8952 -4.5029 0.6827 C 0 0 -2.1292 -2.6525 -0.2696 C 0 0 -2.3772 -1.3312 -0.2808 C 0 0 -1.5846 -0.2927 0.1404 N 0 0 -2.0080 1.0262 -0.2980 C 0 0 3 0 0 0 -3.5256 0.7731 -0.5542 C 0 0 2 0 0 0 -3.6331 -0.7419 -0.9030 C 0 0 2 0 0 0 -1.5635 2.1100 0.6981 C 0 0 5.7921 0.7358 -1.0680 C 0 0 5.4984 1.7258 -2.1855 C 0 0 5.3315 -2.3649 -1.8682 C 0 0 1.7633 -5.5052 1.2243 C 0 0 1.4389 -6.7621 1.5505 C 0 0 -1.4680 -5.1901 1.6178 C 0 0 2.8615 3.9852 2.2874 C 0 0 -0.1399 4.3914 2.5546 C 0 0 -0.2618 5.5574 2.2176 O 0 0 -0.4917 3.8786 3.7547 O 0 0 -2.6480 2.9178 1.3792 C 0 0 -3.0835 2.2507 2.6649 C 0 0 -4.0415 2.9987 3.2716 O 0 0 -2.6612 1.1979 3.1193 O 0 0 -4.1680 1.7017 -1.6063 C 0 0 -3.6780 1.5379 -3.0442 C 0 0 -4.2210 2.6471 -3.9054 C 0 0 -3.3487 3.6825 -3.9748 O 0 0 -5.3159 2.6361 -4.4490 O 0 0 -3.5645 -0.8977 -1.9848 H 0 0 -4.9466 -1.3374 -0.3991 C 0 0 -4.0728 0.9237 0.3862 H 0 0 0.6780 0.7998 -0.2357 H 0 0 4.1549 1.9433 0.9642 H 0 0 3.1959 -3.9328 -1.1056 H 0 0 0.2907 -1.9118 -1.0860 H 0 0 -2.8912 -3.3420 -0.6227 H 0 0 -0.6785 -0.4718 0.5530 H 0 0 -1.5154 1.2359 -1.2552 H 0 0 6.6795 0.1538 -1.3398 H 0 0 6.0666 1.2772 -0.1561 H 0 0 4.6524 2.3751 -1.9382 H 0 0 5.2665 1.2062 -3.1214 H 0 0 6.3701 2.3643 -2.3620 H 0 0 5.6495 -3.2014 -1.2373 H 0 0 6.2338 -1.8568 -2.2199 H 0 0 4.8239 -2.7676 -2.7512 H 0 0 2.8080 -5.2290 1.3591 H 0 0 2.1974 -7.4329 1.9418 H 0 0 0.4418 -7.1655 1.4256 H 0 0 -1.0361 -5.4662 2.5847 H 0 0 -1.7098 -6.1021 1.0633 H 0 0 -2.4054 -4.6627 1.8234 H 0 0 3.4513 3.3575 2.9634 H 0 0 2.4659 4.8170 2.8780 H 0 0 3.5313 4.4109 1.5331 H 0 0 -0.8804 4.5592 4.3446 H 0 0 -3.5215 3.0458 0.7395 H 0 0 -2.3219 3.9337 1.6023 H 0 0 -4.3444 2.5898 4.1103 H 0 0 -4.0228 2.7453 -1.3059 H 0 0 -5.2545 1.5437 -1.5928 H 0 0 -4.0169 0.5937 -3.4828 H 0 0 -2.5863 1.5421 -3.1167 H 0 0 -3.6970 4.4178 -4.5226 H 0 0 -5.8023 -0.7939 -0.8130 H 0 0 -5.0141 -1.2950 0.6938 H 0 0 -5.0484 -2.3852 -0.6997 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 124 > 6.07766000000001 > 129.66987 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7356 3.4279 2.0460 C 0 0 0.0891 2.5528 1.0502 C 0 0 1.0216 1.5513 0.8602 N 0 0 2.2005 1.7622 1.5383 C 0 0 1.9744 2.9703 2.3349 C 0 0 3.3489 1.0690 1.5132 C 0 0 3.4938 -0.1520 0.6957 C 0 0 2.5340 -0.9809 0.4146 N 0 0 3.1086 -1.9821 -0.3310 C 0 0 4.5271 -1.6818 -0.4611 C 0 0 4.8192 -0.5340 0.1710 C 0 0 2.4686 -3.0491 -0.8409 C 0 0 1.0756 -3.3271 -0.6991 C 0 0 0.2297 -2.3735 -0.1784 N 0 0 -1.0775 -2.7808 -0.2204 C 0 0 -1.0863 -4.0734 -0.7246 C 0 0 0.2772 -4.4192 -1.0140 C 0 0 -2.1075 -1.9325 0.2613 C 0 0 -2.1255 -0.5897 0.1927 C 0 0 -1.2344 0.3071 -0.3529 N 0 0 -1.7431 1.6640 -0.5263 C 0 0 3 0 0 0 -3.2836 1.4189 -0.3243 C 0 0 2 0 0 0 -3.3508 0.1939 0.6237 C 0 0 2 0 0 0 -1.1026 2.7103 0.4163 C 0 0 6.1044 0.1931 0.3470 C 0 0 6.2137 1.3959 -0.5785 C 0 0 5.4692 -2.5608 -1.2135 C 0 0 0.7002 -5.6720 -1.5634 C 0 0 1.8178 -6.3422 -1.2559 C 0 0 -2.2785 -4.9443 -0.9314 C 0 0 2.9583 3.4754 3.3369 C 0 0 0.1221 4.5065 2.8241 C 0 0 -0.8342 4.3654 3.5689 O 0 0 0.7492 5.6778 2.5709 O 0 0 -1.9004 4.0081 0.5120 C 0 0 -2.2253 4.5757 -0.8541 C 0 0 -3.4671 5.1227 -0.8591 O 0 0 -1.4720 4.5960 -1.8168 O 0 0 -3.9450 1.1644 -1.7073 C 0 0 -5.4740 1.1026 -1.6729 C 0 0 -6.0388 -0.2610 -1.3722 C 0 0 -5.5933 -1.1925 -2.2493 O 0 0 -6.8344 -0.4979 -0.4739 O 0 0 -4.2651 -0.3823 0.4681 H 0 0 -3.2858 0.5817 2.1012 C 0 0 -3.7990 2.2724 0.1222 H 0 0 0.9076 0.8079 0.1902 H 0 0 4.2104 1.3856 2.0899 H 0 0 3.0444 -3.7692 -1.4154 H 0 0 0.5328 -1.4765 0.1735 H 0 0 -2.9852 -2.4295 0.6693 H 0 0 -0.4651 -0.0303 -0.9174 H 0 0 -1.5344 1.9788 -1.5553 H 0 0 6.9515 -0.4746 0.1554 H 0 0 6.2176 0.5142 1.3883 H 0 0 5.4246 2.1289 -0.3830 H 0 0 6.1452 1.0935 -1.6290 H 0 0 7.1774 1.8950 -0.4344 H 0 0 5.5191 -3.5538 -0.7546 H 0 0 6.4861 -2.1590 -1.2364 H 0 0 5.1450 -2.6728 -2.2537 H 0 0 0.0215 -6.1512 -2.2662 H 0 0 2.0224 -7.3005 -1.7224 H 0 0 2.5374 -5.9776 -0.5317 H 0 0 -3.1979 -4.4781 -0.5656 H 0 0 -2.1539 -5.8947 -0.4022 H 0 0 -2.4129 -5.1555 -1.9973 H 0 0 3.2227 2.6875 4.0503 H 0 0 2.5712 4.3159 3.9200 H 0 0 3.8722 3.8150 2.8384 H 0 0 0.3494 6.4213 3.0704 H 0 0 -1.3620 4.8196 0.9990 H 0 0 -2.8134 3.8438 1.0923 H 0 0 -3.6874 5.5178 -1.7294 H 0 0 -3.5243 0.2692 -2.1794 H 0 0 -3.6792 2.0087 -2.3575 H 0 0 -5.8757 1.3966 -2.6505 H 0 0 -5.8733 1.8163 -0.9436 H 0 0 -5.9718 -2.0786 -2.0655 H 0 0 -4.1195 1.2426 2.3605 H 0 0 -2.3554 1.0921 2.3659 H 0 0 -3.3586 -0.3099 2.7340 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 125 > 6.13338999999999 > 129.7256 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4774 3.3670 1.8181 C 0 0 -0.1269 2.3499 0.9420 C 0 0 0.8183 1.3423 0.9228 N 0 0 1.9865 1.6826 1.5690 C 0 0 1.7164 2.9817 2.1924 C 0 0 3.1687 1.0500 1.6238 C 0 0 3.4155 -0.2189 0.9075 C 0 0 2.5101 -1.0917 0.5836 N 0 0 3.1784 -2.1068 -0.0600 C 0 0 4.5940 -1.7701 -0.0733 C 0 0 4.7949 -0.5859 0.5260 C 0 0 2.6190 -3.2121 -0.5836 C 0 0 1.2288 -3.5330 -0.5515 C 0 0 0.3196 -2.6123 -0.0821 N 0 0 -0.9641 -3.0799 -0.1698 C 0 0 -0.9000 -4.3582 -0.7033 C 0 0 0.4891 -4.6471 -0.9282 C 0 0 -2.0330 -2.2940 0.3294 C 0 0 -2.1370 -0.9568 0.2339 C 0 0 -1.3349 -0.0252 -0.3851 N 0 0 -1.9322 1.2895 -0.5669 C 0 0 3 0 0 0 -3.4241 1.0096 -0.1638 C 0 0 2 0 0 0 -3.3615 -0.2336 0.7596 C 0 0 2 0 0 0 -1.2867 2.4238 0.2416 C 0 0 6.0415 0.1831 0.7840 C 0 0 6.2136 1.3414 -0.1877 C 0 0 5.6258 -2.6550 -0.6893 C 0 0 0.9888 -5.8777 -1.4634 C 0 0 2.0973 -6.5231 -1.0791 C 0 0 -2.0466 -5.2729 -0.9670 C 0 0 2.6713 3.6592 3.1170 C 0 0 -0.1506 4.5539 2.4010 C 0 0 0.2111 5.7032 2.2089 O 0 0 -1.1496 4.1779 3.2315 O 0 0 -2.0479 3.7369 0.0678 C 0 0 -1.2583 4.7930 -0.6760 C 0 0 -0.5573 4.2781 -1.7153 O 0 0 -1.3002 5.9886 -0.4178 O 0 0 -4.2689 0.7624 -1.4350 C 0 0 -5.7641 0.6625 -1.1446 C 0 0 -6.5395 0.5877 -2.4317 C 0 0 -6.8792 1.8250 -2.8689 O 0 0 -6.8044 -0.4464 -3.0276 O 0 0 -4.2607 -0.8503 0.6596 H 0 0 -3.1978 0.1448 2.2327 C 0 0 -3.8757 1.8502 0.3755 H 0 0 0.7365 0.5196 0.3467 H 0 0 4.0036 1.4825 2.1634 H 0 0 3.2660 -3.9327 -1.0756 H 0 0 0.5671 -1.7078 0.2935 H 0 0 -2.8494 -2.8386 0.7994 H 0 0 -0.5541 -0.3265 -0.9546 H 0 0 -1.8585 1.5623 -1.6270 H 0 0 6.9173 -0.4705 0.7081 H 0 0 6.0484 0.5572 1.8136 H 0 0 5.3990 2.0674 -0.0996 H 0 0 6.2434 0.9876 -1.2239 H 0 0 7.1526 1.8663 0.0157 H 0 0 5.6555 -3.6246 -0.1811 H 0 0 6.6302 -2.2259 -0.6338 H 0 0 5.4072 -2.8231 -1.7492 H 0 0 0.3809 -6.3624 -2.2247 H 0 0 2.3654 -7.4668 -1.5431 H 0 0 2.7471 -6.1527 -0.2943 H 0 0 -3.0090 -4.7902 -0.7721 H 0 0 -1.9785 -6.1597 -0.3286 H 0 0 -2.0454 -5.5962 -2.0130 H 0 0 2.9374 2.9982 3.9487 H 0 0 2.2559 4.5722 3.5532 H 0 0 3.5870 3.9383 2.5857 H 0 0 -1.5788 4.9487 3.6606 H 0 0 -2.3837 4.1254 1.0318 H 0 0 -2.9561 3.6007 -0.5306 H 0 0 -0.0735 4.9734 -2.2098 H 0 0 -3.9329 -0.1433 -1.9556 H 0 0 -4.1061 1.5937 -2.1340 H 0 0 -6.1161 1.5240 -0.5653 H 0 0 -6.0089 -0.2282 -0.5572 H 0 0 -7.3690 1.7909 -3.7179 H 0 0 -4.0513 0.7411 2.5723 H 0 0 -2.2879 0.7235 2.4189 H 0 0 -3.1493 -0.7531 2.8587 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 126 > 6.15917000000002 > 129.75138 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4240 2.8030 2.7402 C 0 0 -1.0011 1.7922 1.8355 C 0 0 0.1150 1.2103 1.2595 N 0 0 1.3014 1.7761 1.6716 C 0 0 0.9211 2.8135 2.6345 C 0 0 2.5730 1.5048 1.3425 C 0 0 2.9769 0.4075 0.4385 C 0 0 2.2313 -0.5916 0.0709 N 0 0 3.0456 -1.3974 -0.6926 C 0 0 4.3586 -0.7798 -0.7637 C 0 0 4.3656 0.3696 -0.0726 C 0 0 2.6946 -2.5708 -1.2434 C 0 0 1.3932 -3.1314 -1.1465 C 0 0 0.3077 -2.2972 -1.2813 N 0 0 -0.8572 -3.0173 -1.3013 C 0 0 -0.5313 -4.3545 -1.1446 C 0 0 0.8986 -4.4224 -1.0294 C 0 0 -2.0689 -2.3418 -1.5669 C 0 0 -2.4966 -1.2564 -0.9025 C 0 0 -1.9551 -0.5807 0.1746 N 0 0 -2.8683 0.3995 0.7351 C 0 0 3 0 0 0 -3.7266 0.7690 -0.5110 C 0 0 2 0 0 0 -3.8100 -0.5787 -1.2796 C 0 0 2 0 0 0 -2.3113 1.5205 1.6083 C 0 0 5.4557 1.3523 0.1721 C 0 0 5.3026 2.6030 -0.6811 C 0 0 5.4901 -1.3830 -1.5270 C 0 0 1.6529 -5.6301 -0.8731 C 0 0 2.8562 -5.7626 -0.3007 C 0 0 -1.4834 -5.5001 -1.1207 C 0 0 1.9085 3.6537 3.3749 C 0 0 -1.0875 3.6536 3.7278 C 0 0 -1.3289 4.8400 3.5815 O 0 0 -1.3310 2.9374 4.8492 O 0 0 -3.4455 2.2540 2.3232 C 0 0 -3.6737 3.6654 1.8243 C 0 0 -4.8341 4.1523 2.3374 O 0 0 -2.9369 4.3144 1.0978 O 0 0 -3.2289 1.9314 -1.4054 C 0 0 -1.8062 1.8959 -1.9659 C 0 0 -1.6136 1.0432 -3.1937 C 0 0 -2.5251 1.3255 -4.1549 O 0 0 -0.7045 0.2376 -3.3388 O 0 0 -3.8784 -0.4129 -2.3603 H 0 0 -5.0207 -1.4068 -0.8381 C 0 0 -4.7298 1.0634 -0.1731 H 0 0 0.0694 0.4874 0.5583 H 0 0 3.3773 2.0851 1.7810 H 0 0 3.4346 -3.1568 -1.7818 H 0 0 0.3656 -1.2963 -1.4163 H 0 0 -2.6931 -2.7546 -2.3559 H 0 0 -1.2168 -1.0137 0.7154 H 0 0 -3.5124 -0.1846 1.4110 H 0 0 6.4320 0.9030 -0.0402 H 0 0 5.4903 1.6254 1.2324 H 0 0 4.3671 3.1285 -0.4646 H 0 0 5.3155 2.3566 -1.7483 H 0 0 6.1282 3.2949 -0.4855 H 0 0 5.7689 -2.3523 -1.1005 H 0 0 6.3831 -0.7519 -1.5185 H 0 0 5.2126 -1.5303 -2.5763 H 0 0 1.1841 -6.5466 -1.2266 H 0 0 3.3172 -6.7426 -0.2297 H 0 0 3.4023 -4.9281 0.1228 H 0 0 -2.5216 -5.1629 -1.0403 H 0 0 -1.2813 -6.1518 -0.2645 H 0 0 -1.3884 -6.0903 -2.0377 H 0 0 2.5862 3.0255 3.9626 H 0 0 1.4293 4.3499 4.0694 H 0 0 2.5032 4.2518 2.6765 H 0 0 -1.7543 3.4821 5.5468 H 0 0 -3.2805 2.2689 3.4029 H 0 0 -4.3888 1.7110 2.1820 H 0 0 -5.0025 5.0731 2.0443 H 0 0 -3.3212 2.8537 -0.8273 H 0 0 -3.9454 2.0479 -2.2287 H 0 0 -1.0858 1.5808 -1.2100 H 0 0 -1.5138 2.9129 -2.2570 H 0 0 -2.3795 0.7912 -4.9646 H 0 0 -5.9497 -0.8634 -1.0409 H 0 0 -4.9942 -1.6414 0.2314 H 0 0 -5.0665 -2.3550 -1.3847 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 127 > 6.16695000000001 > 129.75916 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2673 3.4274 1.3528 C 0 0 -0.3976 2.3362 0.6284 C 0 0 0.6584 1.5948 0.1305 N 0 0 1.8894 2.0754 0.5054 C 0 0 1.6098 3.3031 1.2542 C 0 0 3.1072 1.5520 0.3053 C 0 0 3.2692 0.1961 -0.2635 C 0 0 2.4288 -0.7859 -0.1058 N 0 0 3.0302 -1.8814 -0.6792 C 0 0 4.3087 -1.4570 -1.2284 C 0 0 4.5043 -0.1502 -0.9930 C 0 0 2.5449 -3.1341 -0.6677 C 0 0 1.3029 -3.4904 -0.0742 C 0 0 0.1817 -2.7614 -0.3854 N 0 0 -0.9312 -3.3042 0.2108 C 0 0 -0.5201 -4.4073 0.9469 C 0 0 0.8963 -4.5357 0.7419 C 0 0 -2.2078 -2.7692 -0.1002 C 0 0 -2.4921 -1.4567 -0.1575 C 0 0 -1.7079 -0.3794 0.1498 N 0 0 -2.1253 0.8803 -0.4369 C 0 0 3 0 0 0 -3.6254 0.6119 -0.7772 C 0 0 2 0 0 0 -3.8005 -0.9448 -0.7210 C 0 0 2 0 0 0 -1.7166 2.0498 0.4737 C 0 0 5.6428 0.7495 -1.3181 C 0 0 5.3378 1.6604 -2.4978 C 0 0 5.2248 -2.3922 -1.9433 C 0 0 1.8014 -5.5228 1.2476 C 0 0 1.5201 -6.8033 1.5176 C 0 0 -1.4096 -5.2796 1.7636 C 0 0 2.6751 4.1823 1.8158 C 0 0 -0.3357 4.5398 2.0813 C 0 0 -0.5186 5.6550 1.6224 O 0 0 -0.6347 4.1475 3.3400 O 0 0 -2.8224 2.8362 1.1408 C 0 0 -3.2630 2.1566 2.4174 C 0 0 -4.3470 2.7947 2.9302 O 0 0 -2.7376 1.1886 2.9466 O 0 0 -4.0564 1.1268 -2.1726 C 0 0 -4.1641 2.6440 -2.3201 C 0 0 -2.8374 3.3330 -2.5148 C 0 0 -2.8245 4.5355 -1.8873 O 0 0 -1.9041 2.9041 -3.1773 O 0 0 -3.9324 -1.3506 -1.7328 H 0 0 -5.0099 -1.3306 0.1310 C 0 0 -4.2937 1.0489 -0.0294 H 0 0 0.5431 0.7471 -0.4039 H 0 0 4.0045 2.0577 0.6438 H 0 0 3.1345 -3.9478 -1.0808 H 0 0 0.1697 -1.9643 -1.0083 H 0 0 -2.9794 -3.4878 -0.3658 H 0 0 -0.7768 -0.5176 0.5216 H 0 0 -1.5813 0.9878 -1.3842 H 0 0 6.5394 0.1639 -1.5492 H 0 0 5.9077 1.3543 -0.4442 H 0 0 4.4812 2.3109 -2.2948 H 0 0 5.1184 1.0792 -3.3999 H 0 0 6.2007 2.2996 -2.7114 H 0 0 5.5695 -3.1837 -1.2697 H 0 0 6.1113 -1.8871 -2.3373 H 0 0 4.7145 -2.8558 -2.7943 H 0 0 2.8348 -5.2135 1.3948 H 0 0 2.2995 -7.4649 1.8820 H 0 0 0.5368 -7.2321 1.3684 H 0 0 -0.9207 -5.5755 2.6969 H 0 0 -1.6782 -6.1805 1.2032 H 0 0 -2.3354 -4.7622 2.0355 H 0 0 3.2946 3.6314 2.5311 H 0 0 2.2639 5.0492 2.3417 H 0 0 3.3200 4.5625 1.0166 H 0 0 -1.0371 4.8727 3.8640 H 0 0 -3.6817 2.9505 0.4808 H 0 0 -2.5279 3.8564 1.3817 H 0 0 -4.6483 2.3816 3.7674 H 0 0 -5.0523 0.7154 -2.3850 H 0 0 -3.3879 0.7188 -2.9413 H 0 0 -4.6955 3.0697 -1.4635 H 0 0 -4.7614 2.8788 -3.2096 H 0 0 -1.9739 5.0063 -2.0174 H 0 0 -5.9235 -0.8805 -0.2716 H 0 0 -4.8936 -0.9943 1.1677 H 0 0 -5.1547 -2.4160 0.1463 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 128 > 6.20005 > 129.79226 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5747 3.1341 2.0680 C 0 0 -1.0757 1.8942 1.4525 C 0 0 0.0732 1.2901 0.9747 N 0 0 1.2219 1.9856 1.2789 C 0 0 0.7687 3.1993 1.9650 C 0 0 2.5138 1.7028 1.0575 C 0 0 2.9991 0.4570 0.4251 C 0 0 2.2716 -0.5592 0.0656 N 0 0 3.1571 -1.4919 -0.4253 C 0 0 4.4974 -0.9359 -0.3360 C 0 0 4.4517 0.2981 0.1860 C 0 0 2.8517 -2.7180 -0.8806 C 0 0 1.5393 -3.2587 -0.9646 C 0 0 0.4627 -2.4268 -1.1635 N 0 0 -0.6890 -3.1560 -1.3032 C 0 0 -0.3627 -4.4997 -1.1849 C 0 0 1.0487 -4.5578 -0.9375 C 0 0 -1.8975 -2.4945 -1.6192 C 0 0 -2.3889 -1.4303 -0.9649 C 0 0 -1.9029 -0.7233 0.1172 N 0 0 -2.8653 0.2158 0.6623 C 0 0 3 0 0 0 -3.7613 0.5032 -0.5836 C 0 0 2 0 0 0 -3.7418 -0.8420 -1.3539 C 0 0 2 0 0 0 -2.3557 1.4512 1.3940 C 0 0 5.5430 1.2602 0.5000 C 0 0 5.6612 2.3562 -0.5490 C 0 0 5.7110 -1.6767 -0.7907 C 0 0 1.8757 -5.7096 -0.7341 C 0 0 1.5202 -6.8436 -0.1176 C 0 0 -1.3134 -5.6400 -1.3214 C 0 0 1.6858 4.2926 2.4035 C 0 0 -1.3272 4.2653 2.6123 C 0 0 -1.4451 4.4934 3.8063 O 0 0 -1.8209 5.0506 1.6244 O 0 0 -3.5085 2.1504 2.1112 C 0 0 -3.4833 1.9673 3.6134 C 0 0 -3.0024 0.7580 3.9883 O 0 0 -3.9139 2.7942 4.4070 O 0 0 -3.3387 1.7026 -1.4678 C 0 0 -1.9974 1.5992 -2.1896 C 0 0 -1.6571 2.9096 -2.8465 C 0 0 -2.2673 3.0256 -4.0512 O 0 0 -0.9434 3.7712 -2.3533 O 0 0 -3.8105 -0.6781 -2.4357 H 0 0 -4.8959 -1.7501 -0.9179 C 0 0 -4.7824 0.7247 -0.2451 H 0 0 0.0815 0.4056 0.4918 H 0 0 3.2740 2.4036 1.3839 H 0 0 3.6570 -3.3768 -1.1950 H 0 0 0.5193 -1.4202 -1.2452 H 0 0 -2.4924 -2.9306 -2.4187 H 0 0 -1.1485 -1.1117 0.6692 H 0 0 -3.4593 -0.3598 1.3873 H 0 0 5.3860 1.7039 1.4892 H 0 0 6.5043 0.7394 0.5704 H 0 0 4.7426 2.9470 -0.6231 H 0 0 6.4780 3.0378 -0.2904 H 0 0 5.8750 1.9350 -1.5374 H 0 0 6.6232 -1.0808 -0.6985 H 0 0 5.6183 -1.9575 -1.8453 H 0 0 5.8521 -2.5866 -0.1980 H 0 0 2.9048 -5.6517 -1.0830 H 0 0 2.2380 -7.6500 -0.0076 H 0 0 0.5337 -6.9966 0.3035 H 0 0 -2.2100 -5.3538 -1.8804 H 0 0 -0.8529 -6.4734 -1.8611 H 0 0 -1.6299 -5.9904 -0.3341 H 0 0 2.3935 3.9238 3.1533 H 0 0 1.1500 5.1350 2.8510 H 0 0 2.2514 4.6863 1.5523 H 0 0 -1.6382 4.7483 0.7085 H 0 0 -3.5338 3.2142 1.8683 H 0 0 -4.4784 1.7618 1.7794 H 0 0 -3.0215 0.6439 4.9624 H 0 0 -4.1201 1.8459 -2.2272 H 0 0 -3.3610 2.6200 -0.8665 H 0 0 -1.1774 1.3618 -1.5086 H 0 0 -2.0038 0.8158 -2.9553 H 0 0 -2.0624 3.8820 -4.4833 H 0 0 -4.8610 -1.9729 0.1540 H 0 0 -5.8591 -1.2742 -1.1315 H 0 0 -4.8716 -2.7034 -1.4570 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 129 > 6.21165999999999 > 129.80387 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4957 2.8480 2.5400 C 0 0 -1.0533 1.7662 1.7063 C 0 0 0.0744 1.1607 1.1802 N 0 0 1.2503 1.7679 1.5596 C 0 0 0.8516 2.8553 2.4564 C 0 0 2.5245 1.5046 1.2354 C 0 0 2.9377 0.3878 0.3603 C 0 0 2.2160 -0.6481 0.0508 N 0 0 3.0299 -1.4452 -0.7218 C 0 0 4.3176 -0.7861 -0.8561 C 0 0 4.3085 0.3822 -0.1978 C 0 0 2.7009 -2.6418 -1.2343 C 0 0 1.4269 -3.2485 -1.0760 C 0 0 0.3024 -2.4662 -1.2063 N 0 0 -0.8301 -3.2362 -1.1606 C 0 0 -0.4397 -4.5519 -0.9674 C 0 0 0.9938 -4.5543 -0.8977 C 0 0 -2.0848 -2.6325 -1.4018 C 0 0 -2.5278 -1.5176 -0.7992 C 0 0 -1.9536 -0.7223 0.1759 N 0 0 -2.8854 0.2502 0.7164 C 0 0 3 0 0 0 -3.8364 0.4723 -0.4961 C 0 0 2 0 0 0 -3.9049 -0.9453 -1.1324 C 0 0 2 0 0 0 -2.3564 1.4518 1.4935 C 0 0 5.3699 1.4099 -0.0218 C 0 0 5.1418 2.6264 -0.9071 C 0 0 5.4429 -1.3717 -1.6422 C 0 0 1.8056 -5.7217 -0.7237 C 0 0 3.0273 -5.7810 -0.1787 C 0 0 -1.3388 -5.7360 -0.8692 C 0 0 1.8274 3.7439 3.1549 C 0 0 -1.1818 3.7711 3.4442 C 0 0 -1.6145 3.4749 4.5456 O 0 0 -1.2284 5.0048 2.8924 O 0 0 -3.5066 2.2000 2.1653 C 0 0 -3.7812 3.5663 1.5745 C 0 0 -4.9168 4.0803 2.1160 O 0 0 -3.1003 4.1615 0.7540 O 0 0 -3.4633 1.5612 -1.5339 C 0 0 -2.2596 1.3529 -2.4551 C 0 0 -0.9629 1.8458 -1.8744 C 0 0 0.0217 0.9282 -2.0376 O 0 0 -0.7943 2.9419 -1.3600 O 0 0 -4.0621 -0.8838 -2.2157 H 0 0 -5.0312 -1.7876 -0.5260 C 0 0 -4.8267 0.7553 -0.1135 H 0 0 0.0430 0.4044 0.5149 H 0 0 3.3212 2.1208 1.6371 H 0 0 3.4422 -3.2138 -1.7858 H 0 0 0.3126 -1.4692 -1.3775 H 0 0 -2.7395 -3.1401 -2.1065 H 0 0 -1.1735 -1.0854 0.7097 H 0 0 -3.4584 -0.3153 1.4687 H 0 0 6.3541 0.9888 -0.2549 H 0 0 5.4310 1.7176 1.0277 H 0 0 4.1959 3.1253 -0.6736 H 0 0 5.1264 2.3464 -1.9660 H 0 0 5.9481 3.3529 -0.7630 H 0 0 5.7683 -2.3197 -1.2008 H 0 0 6.3141 -0.7119 -1.6799 H 0 0 5.1360 -1.5559 -2.6773 H 0 0 1.3704 -6.6692 -1.0361 H 0 0 3.5347 -6.7363 -0.0888 H 0 0 3.5443 -4.9090 0.2041 H 0 0 -1.0688 -6.3556 -0.0079 H 0 0 -1.2610 -6.3459 -1.7749 H 0 0 -2.3859 -5.4414 -0.7470 H 0 0 1.3399 4.4599 3.8231 H 0 0 2.4092 4.3208 2.4284 H 0 0 2.5179 3.1533 3.7663 H 0 0 -1.6717 5.6524 3.4808 H 0 0 -3.3322 2.2898 3.2399 H 0 0 -4.4352 1.6225 2.0736 H 0 0 -5.1168 4.9725 1.7607 H 0 0 -3.3836 2.5283 -1.0353 H 0 0 -4.3377 1.6528 -2.1943 H 0 0 -2.4088 1.9395 -3.3710 H 0 0 -2.1624 0.3160 -2.7846 H 0 0 0.8785 1.2443 -1.6797 H 0 0 -6.0013 -1.3095 -0.6988 H 0 0 -4.9115 -1.9261 0.5537 H 0 0 -5.0659 -2.7814 -0.9854 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 130 > 6.27294000000001 > 129.86515 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3323 3.4336 1.4902 C 0 0 -0.4001 2.3518 0.8208 C 0 0 0.5993 1.6116 0.2144 N 0 0 1.8626 2.0397 0.5434 C 0 0 1.6623 3.2738 1.3088 C 0 0 3.0516 1.4715 0.2981 C 0 0 3.1591 0.1166 -0.2875 C 0 0 2.2916 -0.8421 -0.1334 N 0 0 2.8581 -1.9490 -0.7232 C 0 0 4.1450 -1.5558 -1.2761 C 0 0 4.3773 -0.2568 -1.0330 C 0 0 2.3371 -3.1880 -0.7307 C 0 0 1.0802 -3.5202 -0.1553 C 0 0 -0.0071 -2.7457 -0.4840 N 0 0 -1.1618 -3.2696 0.0449 C 0 0 -0.8166 -4.4060 0.7583 C 0 0 0.6092 -4.5593 0.6354 C 0 0 -2.3977 -2.6742 -0.3122 C 0 0 -2.6366 -1.3532 -0.2457 C 0 0 -1.8429 -0.3552 0.2669 N 0 0 -2.2266 0.9790 -0.1505 C 0 0 3 0 0 0 -3.7478 0.7850 -0.3983 C 0 0 2 0 0 0 -3.8705 -0.7018 -0.8622 C 0 0 2 0 0 0 -1.7222 2.0443 0.8246 C 0 0 5.5327 0.6171 -1.3684 C 0 0 5.2174 1.5701 -2.5126 C 0 0 5.0289 -2.5093 -2.0082 C 0 0 1.3695 -5.6344 1.2019 C 0 0 2.6797 -5.6475 1.4779 C 0 0 -1.7511 -5.3095 1.4859 C 0 0 2.7833 4.1542 1.7477 C 0 0 -0.2073 4.6358 2.1271 C 0 0 -0.1301 4.8632 3.3247 O 0 0 -0.7672 5.4720 1.2200 O 0 0 -2.7310 2.6997 1.7368 C 0 0 -2.9246 1.8283 2.9592 C 0 0 -2.1235 2.1853 3.9945 O 0 0 -3.6963 0.8794 3.0154 O 0 0 -4.4176 1.7929 -1.3562 C 0 0 -3.7358 2.0126 -2.7101 C 0 0 -2.6906 3.1044 -2.6901 C 0 0 -1.9179 3.0300 -3.8042 O 0 0 -2.5546 3.9610 -1.8298 O 0 0 -3.7820 -0.7672 -1.9533 H 0 0 -5.1988 -1.3215 -0.4303 C 0 0 -4.2877 0.8542 0.5539 H 0 0 0.4291 0.7507 -0.2836 H 0 0 3.9752 1.9445 0.6131 H 0 0 2.9004 -4.0096 -1.1650 H 0 0 0.0299 -1.9350 -1.0877 H 0 0 -3.1501 -3.3365 -0.7299 H 0 0 -0.9377 -0.5666 0.6669 H 0 0 -1.7416 1.1549 -1.1190 H 0 0 5.8444 1.1877 -0.4868 H 0 0 6.4034 0.0135 -1.6468 H 0 0 4.9367 1.0217 -3.4184 H 0 0 4.3980 2.2501 -2.2577 H 0 0 6.0962 2.1792 -2.7479 H 0 0 4.4994 -2.9500 -2.8598 H 0 0 5.3559 -3.3171 -1.3449 H 0 0 5.9266 -2.0255 -2.4039 H 0 0 0.8166 -6.5349 1.4636 H 0 0 3.3309 -4.8012 1.2965 H 0 0 3.1303 -6.5306 1.9200 H 0 0 -1.3790 -5.5190 2.4938 H 0 0 -2.7456 -4.8644 1.5880 H 0 0 -1.8562 -6.2577 0.9492 H 0 0 3.3803 4.4741 0.8873 H 0 0 3.4377 3.6245 2.4476 H 0 0 2.4308 5.0595 2.2505 H 0 0 -0.7487 5.1656 0.2878 H 0 0 -2.4618 3.7048 2.0572 H 0 0 -3.7000 2.8493 1.2558 H 0 0 -1.5347 2.9512 3.8296 H 0 0 -5.4381 1.4403 -1.5503 H 0 0 -4.5342 2.7530 -0.8419 H 0 0 -3.2810 1.0872 -3.0754 H 0 0 -4.4930 2.3278 -3.4380 H 0 0 -1.2394 3.7382 -3.8256 H 0 0 -6.0442 -0.7479 -0.8230 H 0 0 -5.2979 -2.3452 -0.8052 H 0 0 -5.2897 -1.3553 0.6610 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 131 > 6.29858000000002 > 129.89079 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1527 3.4663 1.4940 C 0 0 -0.5067 2.3808 0.7549 C 0 0 0.5533 1.6569 0.2390 N 0 0 1.7818 2.1491 0.6081 C 0 0 1.4947 3.3611 1.3787 C 0 0 3.0082 1.6519 0.3958 C 0 0 3.2103 0.3047 -0.1777 C 0 0 2.3760 -0.6890 -0.0761 N 0 0 3.0223 -1.7696 -0.6299 C 0 0 4.3179 -1.3206 -1.1142 C 0 0 4.4874 -0.0181 -0.8419 C 0 0 2.5572 -3.0296 -0.6553 C 0 0 1.2933 -3.4151 -0.1310 C 0 0 0.1829 -2.6736 -0.4525 N 0 0 -0.9511 -3.2498 0.0654 C 0 0 -0.5672 -4.3860 0.7654 C 0 0 0.8577 -4.4989 0.6191 C 0 0 -2.2154 -2.7126 -0.2847 C 0 0 -2.5214 -1.4039 -0.2838 C 0 0 -1.7784 -0.3275 0.1351 N 0 0 -2.2581 0.9619 -0.3362 C 0 0 3 0 0 0 -3.7704 0.6484 -0.5469 C 0 0 2 0 0 0 -3.8165 -0.8759 -0.8823 C 0 0 2 0 0 0 -1.8270 2.1008 0.5990 C 0 0 5.6060 0.9106 -1.1505 C 0 0 6.6211 0.9811 -0.0189 C 0 0 5.2852 -2.2272 -1.7987 C 0 0 1.7480 -5.5031 1.1204 C 0 0 1.4583 -6.7856 1.3707 C 0 0 -1.4895 -5.2998 1.4958 C 0 0 2.5547 4.2441 1.9448 C 0 0 -0.4530 4.5553 2.2589 C 0 0 -0.6406 5.6766 1.8118 O 0 0 -0.7489 4.1687 3.5228 O 0 0 -2.9232 2.8983 1.2717 C 0 0 -3.2884 2.2850 2.6048 C 0 0 -4.2601 3.0238 3.2014 O 0 0 -2.8037 1.2793 3.1018 O 0 0 -4.5179 1.5003 -1.5994 C 0 0 -3.8344 1.6633 -2.9618 C 0 0 -2.9047 2.8534 -3.0308 C 0 0 -2.1521 2.7905 -4.1593 O 0 0 -2.8338 3.7650 -2.2207 O 0 0 -3.7803 -1.0273 -1.9676 H 0 0 -5.0823 -1.5324 -0.3276 C 0 0 -4.2997 0.7750 0.4079 H 0 0 0.4419 0.8244 -0.3194 H 0 0 3.8936 2.1766 0.7362 H 0 0 3.1804 -3.8279 -1.0495 H 0 0 0.1945 -1.8480 -1.0365 H 0 0 -2.9532 -3.4284 -0.6375 H 0 0 -0.8574 -0.4623 0.5308 H 0 0 -1.7898 1.1381 -1.3115 H 0 0 5.2185 1.9134 -1.3627 H 0 0 6.1176 0.5940 -2.0662 H 0 0 7.4280 1.6746 -0.2787 H 0 0 7.0706 0.0000 0.1701 H 0 0 6.1637 1.3300 0.9124 H 0 0 5.5654 -3.0587 -1.1436 H 0 0 6.2100 -1.7132 -2.0784 H 0 0 4.8475 -2.6367 -2.7151 H 0 0 2.7815 -5.2039 1.2880 H 0 0 0.4759 -7.2116 1.2074 H 0 0 2.2324 -7.4528 1.7370 H 0 0 -2.4423 -4.8097 1.7212 H 0 0 -1.0562 -5.6140 2.4503 H 0 0 -1.7027 -6.1881 0.8925 H 0 0 2.1386 5.0976 2.4879 H 0 0 3.1875 3.6887 2.6451 H 0 0 3.1869 4.6449 1.1451 H 0 0 -0.5359 3.2361 3.7440 H 0 0 -3.8195 2.9529 0.6547 H 0 0 -2.6375 3.9380 1.4272 H 0 0 -4.5145 2.6524 4.0729 H 0 0 -4.7444 2.4874 -1.1845 H 0 0 -5.4954 1.0326 -1.7724 H 0 0 -4.6072 1.8334 -3.7212 H 0 0 -3.2822 0.7601 -3.2357 H 0 0 -1.5460 3.5578 -4.2350 H 0 0 -5.9798 -1.0370 -0.7102 H 0 0 -5.1114 -1.4876 0.7663 H 0 0 -5.1424 -2.5856 -0.6203 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 132 > 6.29898 > 129.89119 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3820 3.4355 1.4349 C 0 0 -0.3592 2.3947 0.7085 C 0 0 0.6420 1.5895 0.1999 N 0 0 1.9068 2.0070 0.5319 C 0 0 1.7131 3.2309 1.3121 C 0 0 3.0861 1.4359 0.2486 C 0 0 3.1373 0.1096 -0.4042 C 0 0 2.2763 -0.8492 -0.2195 N 0 0 2.7484 -1.9154 -0.9490 C 0 0 3.9733 -1.4980 -1.6126 C 0 0 4.2706 -0.2312 -1.2837 C 0 0 2.1922 -3.1380 -0.9916 C 0 0 1.0171 -3.4819 -0.2694 C 0 0 -0.1020 -2.6986 -0.4330 N 0 0 -1.1645 -3.2024 0.2789 C 0 0 -0.7293 -4.3620 0.9044 C 0 0 0.6562 -4.5324 0.5606 C 0 0 -2.4372 -2.5807 0.1784 C 0 0 -2.6448 -1.2535 0.1260 C 0 0 -1.7541 -0.2228 0.2208 N 0 0 -2.1876 1.0456 -0.3384 C 0 0 3 0 0 0 -3.7157 0.8044 -0.5899 C 0 0 2 0 0 0 -4.0105 -0.6640 -0.1352 C 0 0 2 0 0 0 -1.6945 2.2165 0.5289 C 0 0 5.3791 0.6616 -1.7113 C 0 0 6.5593 0.6065 -0.7529 C 0 0 4.7527 -2.3994 -2.5094 C 0 0 1.4807 -5.6224 0.9909 C 0 0 2.8154 -5.6395 1.0958 C 0 0 -1.5496 -5.2645 1.7615 C 0 0 2.8418 4.0180 1.8862 C 0 0 -0.1430 4.5375 2.2378 C 0 0 -0.1501 5.7081 1.8949 O 0 0 -0.5827 4.0645 3.4251 O 0 0 -2.7381 3.1710 1.0616 C 0 0 -3.3395 2.6459 2.3437 C 0 0 -4.4994 3.2980 2.6147 O 0 0 -2.8607 1.7883 3.0707 O 0 0 -4.1059 0.9793 -2.0792 C 0 0 -4.1300 2.4297 -2.5648 C 0 0 -2.7757 3.0077 -2.8781 C 0 0 -2.1578 2.3152 -3.8657 O 0 0 -2.2995 3.9966 -2.3390 O 0 0 -4.5193 -1.2246 -0.9293 H 0 0 -4.8849 -0.6969 1.1193 C 0 0 -4.3526 1.4772 -0.0108 H 0 0 0.4731 0.7893 -0.3899 H 0 0 4.0266 1.8861 0.5441 H 0 0 2.6738 -3.9366 -1.5493 H 0 0 -0.1443 -1.8806 -1.0261 H 0 0 -3.2972 -3.2439 0.1159 H 0 0 -0.7870 -0.4085 0.4495 H 0 0 -1.6923 1.1455 -1.3118 H 0 0 5.0215 1.6939 -1.7988 H 0 0 5.7220 0.3840 -2.7146 H 0 0 6.9748 -0.4054 -0.6949 H 0 0 6.2730 0.9137 0.2580 H 0 0 7.3541 1.2769 -1.0956 H 0 0 5.6531 -1.9163 -2.9008 H 0 0 4.1458 -2.7079 -3.3671 H 0 0 5.0760 -3.2960 -1.9700 H 0 0 0.9645 -6.5312 1.2949 H 0 0 3.3184 -6.5337 1.4505 H 0 0 3.4384 -4.7860 0.8579 H 0 0 -2.5022 -4.8041 2.0412 H 0 0 -1.0175 -5.5061 2.6873 H 0 0 -1.7655 -6.1969 1.2302 H 0 0 3.4438 3.3968 2.5576 H 0 0 2.4969 4.8807 2.4638 H 0 0 3.4893 4.3969 1.0887 H 0 0 -0.9326 4.7800 3.9976 H 0 0 -3.5219 3.3346 0.3177 H 0 0 -2.3403 4.1667 1.2575 H 0 0 -4.9045 2.9861 3.4518 H 0 0 -5.1232 0.5863 -2.2089 H 0 0 -3.4554 0.3646 -2.7130 H 0 0 -4.6262 3.0739 -1.8310 H 0 0 -4.7231 2.4994 -3.4851 H 0 0 -1.2804 2.6955 -4.0838 H 0 0 -5.8449 -0.2042 0.9318 H 0 0 -4.4045 -0.1937 1.9643 H 0 0 -5.0951 -1.7281 1.4232 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 133 > 6.30456000000001 > 129.89677 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2017 3.1082 1.9952 C 0 0 -0.7699 1.9495 1.2855 C 0 0 0.3530 1.2595 0.8576 N 0 0 1.5366 1.8322 1.2713 C 0 0 1.1459 3.0513 1.9851 C 0 0 2.8134 1.4467 1.1269 C 0 0 3.2407 0.1827 0.4916 C 0 0 2.4721 -0.8241 0.2026 N 0 0 3.3102 -1.7974 -0.2943 C 0 0 4.6660 -1.2773 -0.2877 C 0 0 4.6756 -0.0238 0.1895 C 0 0 2.9367 -3.0263 -0.6869 C 0 0 1.5896 -3.4762 -0.6831 C 0 0 0.6093 -2.6034 -1.0928 N 0 0 -0.6061 -3.2294 -1.1435 C 0 0 -0.4256 -4.5422 -0.7416 C 0 0 0.9697 -4.6919 -0.4329 C 0 0 -1.7090 -2.5095 -1.6508 C 0 0 -2.1443 -1.3471 -1.1396 C 0 0 -1.7135 -0.6207 -0.0467 N 0 0 -2.6191 0.4628 0.2935 C 0 0 3 0 0 0 -3.2311 0.7954 -1.1058 C 0 0 2 0 0 0 -3.3387 -0.6216 -1.7481 C 0 0 2 0 0 0 -2.0765 1.6292 1.1081 C 0 0 5.8002 0.9253 0.4088 C 0 0 5.8547 2.0074 -0.6594 C 0 0 5.8330 -2.0707 -0.7737 C 0 0 1.5875 -5.9055 0.0109 C 0 0 2.6988 -6.0229 0.7486 C 0 0 -1.4758 -5.5949 -0.6572 C 0 0 2.1238 4.0261 2.5535 C 0 0 -0.8781 4.2676 2.5718 C 0 0 -1.1108 4.4227 3.7588 O 0 0 -1.1627 5.1561 1.5923 O 0 0 -3.2326 2.4068 1.7258 C 0 0 -3.7006 1.7287 2.9907 C 0 0 -2.8539 1.9587 4.0228 O 0 0 -4.7095 1.0427 3.0796 O 0 0 -2.3506 1.7141 -1.9976 C 0 0 -2.5762 3.2135 -1.8012 C 0 0 -3.9573 3.6501 -2.2132 C 0 0 -4.1128 3.5840 -3.5581 O 0 0 -4.8296 4.0211 -1.4408 O 0 0 -3.2525 -0.5694 -2.8398 H 0 0 -4.6617 -1.3080 -1.3976 C 0 0 -4.2284 1.2369 -0.9994 H 0 0 0.3126 0.4026 0.3279 H 0 0 3.6063 2.0648 1.5337 H 0 0 3.6862 -3.7418 -1.0139 H 0 0 0.7729 -1.6445 -1.3701 H 0 0 -2.2407 -2.9519 -2.4893 H 0 0 -1.0841 -1.0430 0.6248 H 0 0 -3.4052 -0.0050 0.9020 H 0 0 6.7568 0.3913 0.4134 H 0 0 5.7229 1.3831 1.4008 H 0 0 4.9449 2.6161 -0.6661 H 0 0 5.9800 1.5721 -1.6567 H 0 0 6.7025 2.6751 -0.4750 H 0 0 6.7653 -1.4996 -0.7502 H 0 0 5.6788 -2.3886 -1.8105 H 0 0 5.9779 -2.9619 -0.1540 H 0 0 1.0812 -6.8338 -0.2490 H 0 0 3.0580 -7.0059 1.0349 H 0 0 3.2647 -5.1684 1.1006 H 0 0 -1.4481 -6.0881 0.3198 H 0 0 -1.3181 -6.3507 -1.4332 H 0 0 -2.4792 -5.1780 -0.7887 H 0 0 2.7434 3.5466 3.3184 H 0 0 1.6348 4.8838 3.0250 H 0 0 2.7785 4.4186 1.7683 H 0 0 -1.6049 5.9582 1.9434 H 0 0 -4.0835 2.4452 1.0349 H 0 0 -3.0323 3.4538 1.9386 H 0 0 -3.1514 1.5132 4.8444 H 0 0 -2.5521 1.4883 -3.0527 H 0 0 -1.2881 1.4935 -1.8402 H 0 0 -1.8548 3.7812 -2.4013 H 0 0 -2.4134 3.5254 -0.7678 H 0 0 -5.0105 3.8639 -3.8372 H 0 0 -5.5079 -0.7201 -1.7687 H 0 0 -4.7904 -1.4393 -0.3181 H 0 0 -4.7193 -2.2995 -1.8599 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 134 > 6.31026 > 129.90247 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4667 3.2127 2.1998 C 0 0 -0.2903 2.3282 1.3040 C 0 0 0.6977 1.6373 0.6300 N 0 0 1.9652 1.9219 1.0689 C 0 0 1.7944 2.9927 2.0535 C 0 0 3.1241 1.3511 0.7106 C 0 0 3.1273 0.1656 -0.1769 C 0 0 2.2391 -0.7872 -0.1582 N 0 0 2.6791 -1.7211 -1.0682 C 0 0 3.9146 -1.2257 -1.6565 C 0 0 4.2400 -0.0374 -1.1236 C 0 0 2.0962 -2.9069 -1.3172 C 0 0 0.9174 -3.3480 -0.6562 C 0 0 -0.1941 -2.5432 -0.6747 N 0 0 -1.2252 -3.1131 0.0339 C 0 0 -0.7938 -4.3662 0.4554 C 0 0 0.5579 -4.5208 -0.0100 C 0 0 -2.4719 -2.4369 0.1464 C 0 0 -2.6196 -1.1029 0.2259 C 0 0 -1.6681 -0.1218 0.2599 N 0 0 -2.1226 1.2350 0.0163 C 0 0 3 0 0 0 -3.6440 1.0133 -0.2680 C 0 0 2 0 0 0 -3.9733 -0.4234 0.2413 C 0 0 2 0 0 0 -1.6289 2.1645 1.1363 C 0 0 5.3960 0.8673 -1.3586 C 0 0 5.0222 2.0608 -2.2251 C 0 0 4.6629 -1.9791 -2.7043 C 0 0 1.4551 -5.6251 0.1515 C 0 0 1.1259 -6.9181 0.2576 C 0 0 -1.5999 -5.3337 1.2528 C 0 0 2.9412 3.6832 2.7089 C 0 0 -0.0520 4.2819 3.0516 C 0 0 -0.5268 5.3285 2.6431 O 0 0 0.0656 3.9292 4.3517 O 0 0 -2.6682 2.8915 1.9549 C 0 0 -3.1681 4.1205 1.2299 C 0 0 -4.1388 4.7253 1.9626 O 0 0 -2.7775 4.5385 0.1502 O 0 0 -4.0096 1.2105 -1.7660 C 0 0 -3.4593 0.2179 -2.7944 C 0 0 -2.0201 0.4408 -3.1771 C 0 0 -1.8435 1.6549 -3.7531 O 0 0 -1.1229 -0.3749 -3.0201 O 0 0 -4.6849 -0.9217 -0.4272 H 0 0 -4.5612 -0.4200 1.6529 C 0 0 -4.2645 1.7434 0.2596 H 0 0 0.5177 0.9694 -0.1029 H 0 0 4.0759 1.6857 1.1066 H 0 0 2.5620 -3.6098 -2.0024 H 0 0 -0.2414 -1.6477 -1.1419 H 0 0 -3.3644 -3.0581 0.1650 H 0 0 -0.6943 -0.3577 0.3850 H 0 0 -1.6544 1.6137 -0.8989 H 0 0 6.2149 0.3243 -1.8431 H 0 0 5.8025 1.2166 -0.4031 H 0 0 4.2498 2.6763 -1.7529 H 0 0 4.6495 1.7377 -3.2031 H 0 0 5.8995 2.6942 -2.3918 H 0 0 5.0220 -2.9352 -2.3093 H 0 0 5.5330 -1.4275 -3.0715 H 0 0 4.0207 -2.1780 -3.5689 H 0 0 2.5200 -5.3978 0.1555 H 0 0 1.9032 -7.6686 0.3609 H 0 0 0.1017 -7.2691 0.2263 H 0 0 -2.4271 -4.8371 1.7704 H 0 0 -0.9871 -5.8169 2.0200 H 0 0 -2.0237 -6.1034 0.6004 H 0 0 3.5186 2.9779 3.3155 H 0 0 2.6172 4.4945 3.3675 H 0 0 3.6064 4.1221 1.9578 H 0 0 -0.2772 4.6250 4.9522 H 0 0 -2.2798 3.1948 2.9291 H 0 0 -3.5124 2.2357 2.1792 H 0 0 -4.4818 5.5296 1.5182 H 0 0 -3.7395 2.2343 -2.0542 H 0 0 -5.1052 1.1617 -1.8321 H 0 0 -4.0419 0.3012 -3.7210 H 0 0 -3.5785 -0.8185 -2.4664 H 0 0 -0.9100 1.8018 -4.0159 H 0 0 -5.4713 0.1877 1.6912 H 0 0 -3.8568 -0.0292 2.3944 H 0 0 -4.8279 -1.4371 1.9614 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 135 > 6.35987 > 129.95208 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2610 3.3835 1.5345 C 0 0 -0.3379 2.2892 0.7499 C 0 0 0.6852 1.3655 0.6585 N 0 0 1.8781 1.8235 1.1726 C 0 0 1.5593 3.1116 1.7938 C 0 0 3.1088 1.2913 1.1185 C 0 0 3.3678 0.0067 0.4382 C 0 0 2.5169 -0.9677 0.3271 N 0 0 3.1694 -1.9597 -0.3659 C 0 0 4.5183 -1.4929 -0.6472 C 0 0 4.6956 -0.2593 -0.1485 C 0 0 2.6424 -3.1439 -0.7234 C 0 0 1.3115 -3.5723 -0.4371 C 0 0 0.3830 -2.6653 0.0215 N 0 0 -0.8509 -3.2372 0.1741 C 0 0 -0.7255 -4.5760 -0.1667 C 0 0 0.6451 -4.7862 -0.5434 C 0 0 -1.9318 -2.4684 0.6753 C 0 0 -2.1466 -1.1597 0.4528 C 0 0 -1.4692 -0.2378 -0.3141 N 0 0 -2.1723 1.0182 -0.5509 C 0 0 3 0 0 0 -3.6191 0.6384 -0.0687 C 0 0 2 0 0 0 -3.3952 -0.4822 0.9833 C 0 0 2 0 0 0 -1.5635 2.2369 0.1670 C 0 0 5.8575 0.6660 -0.2117 C 0 0 6.7286 0.5773 1.0323 C 0 0 5.5182 -2.3153 -1.3886 C 0 0 1.1900 -6.0405 -0.9682 C 0 0 2.4135 -6.5138 -0.6995 C 0 0 -1.7998 -5.6088 -0.1363 C 0 0 2.5366 3.8779 2.6212 C 0 0 -0.4246 4.5151 2.1625 C 0 0 -1.3097 4.4138 2.9963 O 0 0 0.0664 5.6807 1.6845 O 0 0 -2.4480 3.4730 0.0411 C 0 0 -1.8306 4.5841 -0.7813 C 0 0 -1.1531 4.1156 -1.8574 O 0 0 -1.9858 5.7756 -0.5488 O 0 0 -4.4831 0.1029 -1.2426 C 0 0 -4.9502 1.1863 -2.2171 C 0 0 -5.9592 2.1361 -1.6234 C 0 0 -7.0428 1.4798 -1.1433 O 0 0 -5.8431 3.3535 -1.6127 O 0 0 -4.2496 -1.1698 1.0018 H 0 0 -3.1880 0.0636 2.3963 C 0 0 -4.1558 1.4698 0.3988 H 0 0 0.6197 0.5230 0.1097 H 0 0 3.9612 1.8056 1.5474 H 0 0 3.2649 -3.8424 -1.2754 H 0 0 0.5870 -1.6973 0.2250 H 0 0 -2.6710 -3.0105 1.2617 H 0 0 -0.7207 -0.5375 -0.9258 H 0 0 -2.1561 1.2320 -1.6253 H 0 0 5.5125 1.6970 -0.3504 H 0 0 6.4720 0.4435 -1.0916 H 0 0 7.1326 -0.4327 1.1605 H 0 0 6.1689 0.8360 1.9369 H 0 0 7.5729 1.2693 0.9501 H 0 0 6.4881 -1.8156 -1.4695 H 0 0 5.1689 -2.5228 -2.4055 H 0 0 5.6892 -3.2688 -0.8775 H 0 0 0.5258 -6.6971 -1.5268 H 0 0 2.7081 -7.4944 -1.0592 H 0 0 3.1373 -5.9635 -0.1094 H 0 0 -2.7529 -5.2005 0.2126 H 0 0 -1.5215 -6.4279 0.5348 H 0 0 -1.9610 -6.0190 -1.1384 H 0 0 2.9527 3.2452 3.4126 H 0 0 2.0832 4.7435 3.1124 H 0 0 3.3599 4.2453 1.9999 H 0 0 -0.3767 6.4570 2.0885 H 0 0 -2.7392 3.8446 1.0261 H 0 0 -3.3818 3.2457 -0.4797 H 0 0 -0.7884 4.8434 -2.4046 H 0 0 -5.3610 -0.4140 -0.8355 H 0 0 -3.9194 -0.6497 -1.8082 H 0 0 -5.4174 0.7225 -3.0938 H 0 0 -4.1034 1.7726 -2.5875 H 0 0 -7.7097 2.0981 -0.7758 H 0 0 -4.0623 0.6400 2.7166 H 0 0 -2.3101 0.7112 2.4751 H 0 0 -3.0524 -0.7579 3.1085 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 136 > 6.37595000000002 > 129.96816 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2677 2.8778 2.5121 C 0 0 -0.8314 1.7292 1.7809 C 0 0 0.2746 1.1876 1.1442 N 0 0 1.4500 1.8439 1.4373 C 0 0 1.0623 2.9613 2.3028 C 0 0 2.7231 1.5924 1.0981 C 0 0 3.1749 0.4037 0.3444 C 0 0 2.4560 -0.6378 0.0492 N 0 0 3.3165 -1.5157 -0.5724 C 0 0 4.6272 -0.8933 -0.6432 C 0 0 4.5910 0.3218 -0.0780 C 0 0 3.0083 -2.7474 -1.0102 C 0 0 1.7107 -3.3226 -0.9403 C 0 0 0.6077 -2.5161 -1.0783 N 0 0 -0.5375 -3.2648 -1.0856 C 0 0 -0.1829 -4.5951 -0.9171 C 0 0 1.2506 -4.6293 -0.8415 C 0 0 -1.7658 -2.6197 -1.3496 C 0 0 -2.2213 -1.5424 -0.6915 C 0 0 -1.7050 -0.8383 0.3805 N 0 0 -2.6509 0.1261 0.9182 C 0 0 3 0 0 0 -3.4764 0.4706 -0.3594 C 0 0 2 0 0 0 -3.5525 -0.9046 -1.0805 C 0 0 2 0 0 0 -2.1190 1.3020 1.7370 C 0 0 5.6508 1.3563 0.0621 C 0 0 6.3588 1.2721 1.4062 C 0 0 5.8078 -1.5604 -1.2656 C 0 0 2.1254 -5.7534 -0.6919 C 0 0 1.9088 -7.0034 -1.1188 C 0 0 -1.1340 -5.7397 -0.8474 C 0 0 2.0272 3.9704 2.8334 C 0 0 -0.9335 3.8777 3.3441 C 0 0 -1.0941 3.7843 4.5500 O 0 0 -1.2904 4.9375 2.5854 O 0 0 -3.2328 1.8981 2.5950 C 0 0 -4.1866 2.7871 1.8336 C 0 0 -3.5572 3.8264 1.2398 O 0 0 -5.3966 2.6110 1.7806 O 0 0 -2.8026 1.5358 -1.2588 C 0 0 -3.7317 2.0259 -2.3678 C 0 0 -3.0756 3.1280 -3.1536 C 0 0 -2.2576 2.6247 -4.1101 O 0 0 -3.2360 4.3224 -2.9477 O 0 0 -3.6195 -0.7841 -2.1670 H 0 0 -4.7474 -1.7340 -0.6039 C 0 0 -4.4772 0.8211 -0.0839 H 0 0 0.2332 0.3740 0.5504 H 0 0 3.5068 2.2572 1.4447 H 0 0 3.7877 -3.3736 -1.4367 H 0 0 0.6401 -1.5139 -1.2120 H 0 0 -2.3816 -3.0534 -2.1342 H 0 0 -0.9480 -1.2314 0.9258 H 0 0 -3.2937 -0.4558 1.5944 H 0 0 5.2268 2.3573 -0.0751 H 0 0 6.3943 1.2473 -0.7357 H 0 0 6.8485 0.3006 1.5341 H 0 0 5.6633 1.4130 2.2397 H 0 0 7.1282 2.0478 1.4755 H 0 0 6.0252 -2.5085 -0.7624 H 0 0 6.7127 -0.9492 -1.2011 H 0 0 5.6225 -1.7619 -2.3258 H 0 0 3.0833 -5.5699 -0.2080 H 0 0 2.6608 -7.7691 -0.9567 H 0 0 1.0107 -7.2979 -1.6477 H 0 0 -2.1450 -5.4051 -0.5927 H 0 0 -0.8294 -6.4567 -0.0788 H 0 0 -1.1827 -6.2531 -1.8127 H 0 0 2.7887 3.4868 3.4542 H 0 0 1.5416 4.7305 3.4527 H 0 0 2.5261 4.4943 2.0113 H 0 0 -1.7250 5.6384 3.1163 H 0 0 -2.8808 2.4435 3.4679 H 0 0 -3.8247 1.0816 3.0302 H 0 0 -4.1831 4.4056 0.7550 H 0 0 -1.8762 1.1449 -1.6988 H 0 0 -2.5035 2.4047 -0.6649 H 0 0 -4.6627 2.4235 -1.9468 H 0 0 -4.0187 1.2251 -3.0570 H 0 0 -1.8146 3.3346 -4.6220 H 0 0 -5.6848 -1.2062 -0.8086 H 0 0 -4.7065 -1.9445 0.4701 H 0 0 -4.7871 -2.6955 -1.1271 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 137 > 6.39209 > 129.9843 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5294 3.3924 1.9069 C 0 0 -0.1005 2.4219 0.9944 C 0 0 0.8430 1.4169 0.8977 N 0 0 2.0261 1.7182 1.5354 C 0 0 1.7723 2.9783 2.2391 C 0 0 3.2083 1.0832 1.5255 C 0 0 3.4287 -0.1464 0.7375 C 0 0 2.5150 -1.0133 0.4220 N 0 0 3.1551 -1.9852 -0.3106 C 0 0 4.5628 -1.6273 -0.3912 C 0 0 4.7881 -0.4805 0.2686 C 0 0 2.5755 -3.0669 -0.8605 C 0 0 1.1907 -3.3994 -0.7674 C 0 0 0.3003 -2.4931 -0.2385 N 0 0 -0.9851 -2.9602 -0.2871 C 0 0 -0.9400 -4.2295 -0.8433 C 0 0 0.4388 -4.5088 -1.1336 C 0 0 -2.0368 -2.1832 0.2587 C 0 0 -2.1376 -0.8437 0.2036 C 0 0 -1.3456 0.1065 -0.4006 N 0 0 -1.9409 1.4301 -0.5213 C 0 0 3 0 0 0 -3.4313 1.1294 -0.1226 C 0 0 2 0 0 0 -3.3556 -0.1383 0.7660 C 0 0 2 0 0 0 -1.2806 2.5260 0.3310 C 0 0 6.0293 0.3190 0.4433 C 0 0 6.7372 -0.0038 1.7505 C 0 0 5.5677 -2.4595 -1.1146 C 0 0 0.9183 -5.7250 -1.7172 C 0 0 2.0532 -6.3649 -1.4086 C 0 0 -2.0953 -5.1413 -1.0778 C 0 0 2.7456 3.5867 3.1928 C 0 0 -0.0948 4.5428 2.5637 C 0 0 -1.0421 4.4750 3.3296 O 0 0 0.5314 5.6837 2.1963 O 0 0 -2.0580 3.8382 0.2530 C 0 0 -1.3018 4.9598 -0.4271 C 0 0 -0.5696 4.5274 -1.4820 O 0 0 -1.3967 6.1384 -0.1107 O 0 0 -4.2759 0.9046 -1.3998 C 0 0 -5.7705 0.7812 -1.1116 C 0 0 -6.5523 0.7036 -2.3950 C 0 0 -6.4844 -0.5387 -2.9335 O 0 0 -7.1605 1.6365 -2.8993 O 0 0 -4.2544 -0.7541 0.6584 H 0 0 -3.1768 0.1953 2.2476 C 0 0 -3.8909 1.9497 0.4395 H 0 0 0.7449 0.6257 0.2817 H 0 0 4.0597 1.4820 2.0654 H 0 0 3.1975 -3.7538 -1.4273 H 0 0 0.5615 -1.5957 0.1446 H 0 0 -2.8473 -2.7371 0.7283 H 0 0 -0.5788 -0.1767 -0.9976 H 0 0 -1.8757 1.7507 -1.5685 H 0 0 5.8003 1.3898 0.3997 H 0 0 6.7193 0.1350 -0.3883 H 0 0 7.0327 -1.0578 1.7897 H 0 0 6.0998 0.2022 2.6163 H 0 0 7.6431 0.6030 1.8477 H 0 0 6.5798 -2.0526 -1.0322 H 0 0 5.3233 -2.5199 -2.1804 H 0 0 5.5951 -3.4746 -0.7044 H 0 0 0.2726 -6.2025 -2.4515 H 0 0 2.3036 -7.2975 -1.9039 H 0 0 2.7429 -6.0011 -0.6555 H 0 0 -3.0444 -4.6863 -0.7786 H 0 0 -1.9721 -6.0667 -0.5058 H 0 0 -2.1705 -5.3960 -2.1399 H 0 0 3.0391 2.8620 3.9599 H 0 0 2.3344 4.4547 3.7158 H 0 0 3.6454 3.9169 2.6635 H 0 0 0.1304 6.4727 2.6190 H 0 0 -2.3873 4.1508 1.2465 H 0 0 -2.9701 3.7290 -0.3448 H 0 0 -0.1132 5.2671 -1.9367 H 0 0 -3.9276 0.0167 -1.9425 H 0 0 -4.1261 1.7547 -2.0787 H 0 0 -6.1297 1.6526 -0.5521 H 0 0 -6.0092 -0.0993 -0.5068 H 0 0 -6.9839 -0.5992 -3.7755 H 0 0 -4.0257 0.7831 2.6124 H 0 0 -2.2635 0.7650 2.4434 H 0 0 -3.1260 -0.7218 2.8452 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 138 > 6.41972000000001 > 130.01193 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4089 3.0875 1.9645 C 0 0 -0.2519 2.1300 1.0670 C 0 0 0.8049 1.4227 0.5266 N 0 0 2.0263 1.7764 1.0407 C 0 0 1.7489 2.8983 1.9399 C 0 0 3.2264 1.2268 0.8061 C 0 0 3.3348 -0.0065 -0.0059 C 0 0 2.4777 -0.9873 0.0001 N 0 0 3.0057 -1.9453 -0.8354 C 0 0 4.2613 -1.4351 -1.3641 C 0 0 4.5224 -0.2221 -0.8524 C 0 0 2.4721 -3.1562 -1.0739 C 0 0 1.2704 -3.6080 -0.4638 C 0 0 0.1398 -2.8378 -0.6027 N 0 0 -0.9315 -3.4076 0.0445 C 0 0 -0.5024 -4.6305 0.5429 C 0 0 0.8947 -4.7519 0.2233 C 0 0 -2.2009 -2.7657 0.0304 C 0 0 -2.3918 -1.4350 0.0355 C 0 0 -1.4770 -0.4214 0.0884 N 0 0 -1.9497 0.9009 -0.2867 C 0 0 3 0 0 0 -3.4460 0.6112 -0.6599 C 0 0 2 0 0 0 -3.7610 -0.7990 -0.0658 C 0 0 2 0 0 0 -1.5674 1.9276 0.7907 C 0 0 5.6423 0.7256 -1.0896 C 0 0 6.7636 0.5493 -0.0767 C 0 0 5.1049 -2.2049 -2.3234 C 0 0 1.7184 -5.8751 0.5597 C 0 0 3.0487 -5.8925 0.7104 C 0 0 -1.3322 -5.6259 1.2801 C 0 0 2.8187 3.6544 2.6509 C 0 0 -0.1991 4.1765 2.7264 C 0 0 -0.6078 5.2202 2.2457 O 0 0 -0.2411 3.8469 4.0371 O 0 0 -2.6896 2.6960 1.4481 C 0 0 -3.2457 3.8072 0.5855 C 0 0 -2.3143 4.3755 -0.2159 O 0 0 -4.4069 4.1920 0.6422 O 0 0 -3.6428 0.5818 -2.1998 C 0 0 -3.5484 1.9593 -2.8634 C 0 0 -4.7387 2.8398 -2.5688 C 0 0 -4.4767 4.1188 -2.9415 O 0 0 -5.8028 2.4791 -2.0891 O 0 0 -4.4154 -1.3693 -0.7359 H 0 0 -4.4271 -0.7150 1.3075 C 0 0 -4.1415 1.3511 -0.2588 H 0 0 0.7030 0.7111 -0.1796 H 0 0 4.1349 1.6197 1.2476 H 0 0 2.9965 -3.8683 -1.7049 H 0 0 0.1056 -1.9668 -1.1149 H 0 0 -3.0752 -3.4124 0.0181 H 0 0 -0.5074 -0.6174 0.2909 H 0 0 -1.4154 1.2008 -1.1971 H 0 0 5.2772 1.7584 -1.0603 H 0 0 6.0482 0.5861 -2.0981 H 0 0 7.1888 -0.4589 -0.1291 H 0 0 6.4128 0.7166 0.9467 H 0 0 7.5681 1.2641 -0.2777 H 0 0 5.4089 -3.1628 -1.8881 H 0 0 6.0196 -1.6685 -2.5928 H 0 0 4.5543 -2.4013 -3.2493 H 0 0 1.2038 -6.8170 0.7418 H 0 0 3.5499 -6.8165 0.9815 H 0 0 3.6695 -5.0129 0.5920 H 0 0 -2.2927 -5.2045 1.5923 H 0 0 -0.8155 -5.9668 2.1831 H 0 0 -1.5325 -6.4945 0.6448 H 0 0 3.3627 2.9973 3.3374 H 0 0 2.4193 4.4857 3.2396 H 0 0 3.5318 4.0770 1.9352 H 0 0 -0.6462 4.5564 4.5801 H 0 0 -2.3990 3.1323 2.4044 H 0 0 -3.5061 2.0140 1.7004 H 0 0 -2.6889 5.1089 -0.7487 H 0 0 -4.6225 0.1445 -2.4311 H 0 0 -2.8930 -0.0787 -2.6536 H 0 0 -3.5100 1.8262 -3.9507 H 0 0 -2.6377 2.4786 -2.5505 H 0 0 -5.2392 4.7113 -2.7693 H 0 0 -5.3561 -0.1381 1.2516 H 0 0 -3.7782 -0.2474 2.0552 H 0 0 -4.6790 -1.7161 1.6750 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 139 > 6.42260999999999 > 130.01482 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2837 2.8358 2.7251 C 0 0 -0.8999 1.8169 1.8537 C 0 0 0.1886 1.2486 1.2136 N 0 0 1.3920 1.8105 1.5762 C 0 0 1.0557 2.8450 2.5582 C 0 0 2.6484 1.5375 1.1950 C 0 0 3.0188 0.4406 0.2762 C 0 0 2.2552 -0.5463 -0.0877 N 0 0 3.0449 -1.3506 -0.8789 C 0 0 4.3612 -0.7437 -0.9729 C 0 0 4.3981 0.3891 -0.2567 C 0 0 2.6729 -2.5132 -1.4383 C 0 0 1.3758 -3.0776 -1.3112 C 0 0 0.2824 -2.2439 -1.3599 N 0 0 -0.8797 -2.9690 -1.3600 C 0 0 -0.5420 -4.3105 -1.2801 C 0 0 0.8909 -4.3751 -1.2300 C 0 0 -2.1084 -2.2952 -1.5377 C 0 0 -2.5071 -1.2261 -0.8300 C 0 0 -1.9098 -0.5544 0.2195 N 0 0 -2.8047 0.3966 0.8554 C 0 0 3 0 0 0 -3.7533 0.7644 -0.3242 C 0 0 2 0 0 0 -3.8565 -0.5719 -1.1088 C 0 0 2 0 0 0 -2.2164 1.5192 1.7071 C 0 0 5.4904 1.3798 -0.0630 C 0 0 6.2844 1.1138 1.2074 C 0 0 5.4759 -1.3450 -1.7617 C 0 0 1.6566 -5.5835 -1.1616 C 0 0 2.8711 -5.7387 -0.6194 C 0 0 -1.4882 -5.4613 -1.2668 C 0 0 2.0794 3.6816 3.2531 C 0 0 -0.9062 3.6998 3.7289 C 0 0 -1.2906 3.3294 4.8257 O 0 0 -0.9552 4.9728 3.2750 O 0 0 -3.3161 2.2037 2.5176 C 0 0 -3.6206 3.6214 2.0824 C 0 0 -4.7013 4.0869 2.7628 O 0 0 -3.0020 4.2884 1.2679 O 0 0 -3.3497 1.9505 -1.2340 C 0 0 -1.9556 1.9799 -1.8619 C 0 0 -1.7757 1.1237 -3.0888 C 0 0 -2.7467 1.3428 -4.0070 O 0 0 -0.8303 0.3687 -3.2706 O 0 0 -3.9980 -0.3912 -2.1800 H 0 0 -5.0182 -1.4332 -0.6031 C 0 0 -4.7381 1.0282 0.0854 H 0 0 0.1124 0.5267 0.5141 H 0 0 3.4703 2.1150 1.6037 H 0 0 3.3965 -3.0913 -2.0065 H 0 0 0.3306 -1.2375 -1.4522 H 0 0 -2.7796 -2.7031 -2.2900 H 0 0 -1.1330 -0.9829 0.7071 H 0 0 -3.3887 -0.2125 1.5633 H 0 0 5.0821 2.3964 -0.0418 H 0 0 6.1758 1.3613 -0.9181 H 0 0 6.7638 0.1296 1.1742 H 0 0 5.6483 1.1503 2.0976 H 0 0 7.0701 1.8671 1.3239 H 0 0 5.7095 -2.3510 -1.3970 H 0 0 6.3968 -0.7584 -1.6942 H 0 0 5.2060 -1.4116 -2.8208 H 0 0 1.1878 -6.4807 -1.5614 H 0 0 3.3419 -6.7167 -0.6170 H 0 0 3.4169 -4.9253 -0.1557 H 0 0 -2.5191 -5.1362 -1.0942 H 0 0 -1.2276 -6.1658 -0.4703 H 0 0 -1.4548 -5.9902 -2.2248 H 0 0 2.8017 3.0489 3.7798 H 0 0 1.6402 4.3530 3.9968 H 0 0 2.6197 4.3034 2.5313 H 0 0 -1.3521 5.5808 3.9345 H 0 0 -3.0729 2.1860 3.5829 H 0 0 -4.2534 1.6404 2.4272 H 0 0 -4.9194 5.0100 2.5127 H 0 0 -3.4543 2.8649 -0.6454 H 0 0 -4.1087 2.0399 -2.0220 H 0 0 -1.1865 1.7097 -1.1374 H 0 0 -1.7293 3.0073 -2.1747 H 0 0 -2.6104 0.8065 -4.8169 H 0 0 -5.9686 -0.9020 -0.7221 H 0 0 -4.9104 -1.6958 0.4548 H 0 0 -5.0885 -2.3677 -1.1703 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 140 > 6.49952000000002 > 130.09173 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1387 3.3384 1.3599 C 0 0 -0.4942 2.2457 0.6118 C 0 0 0.5814 1.5499 0.0887 N 0 0 1.7970 2.0326 0.5085 C 0 0 1.4847 3.2426 1.2726 C 0 0 3.0243 1.5215 0.3356 C 0 0 3.2142 0.1739 -0.2446 C 0 0 2.3850 -0.8217 -0.1154 N 0 0 3.0084 -1.8999 -0.7002 C 0 0 4.2850 -1.4470 -1.2297 C 0 0 4.4677 -0.1467 -0.9524 C 0 0 2.5357 -3.1578 -0.7209 C 0 0 1.2895 -3.5293 -0.1475 C 0 0 0.1656 -2.8442 -0.5447 N 0 0 -0.9647 -3.3832 0.0219 C 0 0 -0.5662 -4.4508 0.8103 C 0 0 0.8666 -4.5348 0.7094 C 0 0 -2.2295 -2.8688 -0.3627 C 0 0 -2.5228 -1.5572 -0.3980 C 0 0 -1.7609 -0.4934 -0.0002 N 0 0 -2.1694 0.7942 -0.5228 C 0 0 3 0 0 0 -3.6549 0.5389 -0.9222 C 0 0 2 0 0 0 -3.7935 -1.0203 -1.0246 C 0 0 2 0 0 0 -1.8007 1.9010 0.4764 C 0 0 5.5723 0.7853 -1.2994 C 0 0 6.6352 0.8461 -0.2127 C 0 0 5.2212 -2.3491 -1.9606 C 0 0 1.6776 -5.5187 1.3626 C 0 0 2.9772 -5.4249 1.6713 C 0 0 -1.4569 -5.3470 1.5998 C 0 0 2.5282 4.1565 1.8196 C 0 0 -0.5038 4.4796 2.0064 C 0 0 -0.9978 5.4253 1.4150 O 0 0 -0.4730 4.3200 3.3487 O 0 0 -2.9286 2.5344 1.2609 C 0 0 -3.4047 1.5964 2.3486 C 0 0 -4.6567 1.9400 2.7468 O 0 0 -2.7665 0.6805 2.8461 O 0 0 -4.0696 1.1805 -2.2669 C 0 0 -4.1895 2.7039 -2.2745 C 0 0 -2.8830 3.4530 -2.3229 C 0 0 -2.0855 3.0128 -3.3253 O 0 0 -2.5953 4.3894 -1.5902 O 0 0 -3.8177 -1.3279 -2.0784 H 0 0 -5.0688 -1.5071 -0.3366 C 0 0 -4.3453 0.8889 -0.1491 H 0 0 0.4888 0.6976 -0.4430 H 0 0 3.9081 2.0271 0.7080 H 0 0 3.1328 -3.9585 -1.1486 H 0 0 0.1664 -2.0752 -1.2016 H 0 0 -2.9678 -3.5911 -0.7009 H 0 0 -0.8528 -0.6422 0.4211 H 0 0 -1.6020 0.9668 -1.4476 H 0 0 5.1761 1.7897 -1.4858 H 0 0 6.0432 0.4777 -2.2401 H 0 0 7.0885 -0.1373 -0.0472 H 0 0 6.2192 1.1928 0.7387 H 0 0 7.4319 1.5386 -0.5036 H 0 0 5.5275 -3.1868 -1.3252 H 0 0 6.1329 -1.8323 -2.2745 H 0 0 4.7448 -2.7499 -2.8613 H 0 0 1.1769 -6.4347 1.6715 H 0 0 3.4719 -6.2437 2.1842 H 0 0 3.5757 -4.5499 1.4490 H 0 0 -2.4869 -4.9777 1.6224 H 0 0 -1.1087 -5.4193 2.6353 H 0 0 -1.4667 -6.3514 1.1643 H 0 0 3.1530 3.6333 2.5509 H 0 0 2.0965 5.0279 2.3210 H 0 0 3.1714 4.5312 1.0162 H 0 0 -0.9005 5.0689 3.8162 H 0 0 -3.7581 2.7950 0.6016 H 0 0 -2.6516 3.4606 1.7583 H 0 0 -4.9837 1.3539 3.4624 H 0 0 -5.0587 0.7832 -2.5324 H 0 0 -3.3882 0.8480 -3.0596 H 0 0 -4.7618 3.0436 -1.4053 H 0 0 -4.7573 3.0170 -3.1597 H 0 0 -1.2475 3.5202 -3.3742 H 0 0 -5.9499 -1.0217 -0.7696 H 0 0 -5.0549 -1.2887 0.7373 H 0 0 -5.1951 -2.5882 -0.4560 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 141 > 6.50085000000001 > 130.09306 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1860 3.3800 1.5063 C 0 0 -0.4632 2.3219 0.7195 C 0 0 0.6030 1.5911 0.2302 N 0 0 1.8266 2.0673 0.6312 C 0 0 1.5307 3.2565 1.4331 C 0 0 3.0482 1.5676 0.3963 C 0 0 3.2094 0.2537 -0.2638 C 0 0 2.3849 -0.7475 -0.1501 N 0 0 2.9680 -1.7860 -0.8378 C 0 0 4.2163 -1.3033 -1.4065 C 0 0 4.4214 -0.0241 -1.0562 C 0 0 2.4860 -3.0379 -0.9138 C 0 0 1.2771 -3.4448 -0.2859 C 0 0 0.1304 -2.7273 -0.5235 N 0 0 -0.9392 -3.2898 0.1307 C 0 0 -0.4772 -4.4155 0.8012 C 0 0 0.9268 -4.5230 0.5133 C 0 0 -2.2367 -2.7432 -0.0527 C 0 0 -2.5185 -1.4294 -0.0894 C 0 0 -1.6990 -0.3543 0.1031 N 0 0 -2.1658 0.9065 -0.4446 C 0 0 3 0 0 0 -3.6650 0.6010 -0.7800 C 0 0 2 0 0 0 -3.8913 -0.9128 -0.4505 C 0 0 2 0 0 0 -1.7777 2.0708 0.4833 C 0 0 5.5111 0.9262 -1.3996 C 0 0 6.6220 0.9223 -0.3603 C 0 0 5.1069 -2.1589 -2.2426 C 0 0 1.8725 -5.5087 0.9439 C 0 0 1.6212 -6.7884 1.2448 C 0 0 -1.3097 -5.3166 1.6468 C 0 0 2.5869 4.0903 2.0752 C 0 0 -0.4338 4.4250 2.3178 C 0 0 -0.4975 5.6028 2.0071 O 0 0 -0.8898 3.8917 3.4733 O 0 0 -2.8978 2.9296 1.0241 C 0 0 -3.5045 2.3022 2.2576 C 0 0 -4.6764 2.9171 2.5622 O 0 0 -3.0241 1.3966 2.9227 O 0 0 -4.0136 0.8689 -2.2650 C 0 0 -4.0908 2.3466 -2.6504 C 0 0 -2.7563 3.0089 -2.8678 C 0 0 -2.0584 2.4059 -3.8609 O 0 0 -2.3593 3.9908 -2.2565 O 0 0 -4.2729 -1.4501 -1.3279 H 0 0 -4.8848 -1.0886 0.6989 C 0 0 -4.3598 1.1883 -0.1748 H 0 0 0.5037 0.7937 -0.3790 H 0 0 3.9454 2.0622 0.7501 H 0 0 3.0555 -3.8113 -1.4219 H 0 0 0.0774 -1.9116 -1.1190 H 0 0 -3.0456 -3.4551 -0.1998 H 0 0 -0.7399 -0.4940 0.3916 H 0 0 -1.6290 1.0592 -1.3892 H 0 0 5.1094 1.9401 -1.5076 H 0 0 5.9374 0.6740 -2.3773 H 0 0 7.0825 -0.0681 -0.2777 H 0 0 6.2499 1.2067 0.6292 H 0 0 7.4045 1.6340 -0.6428 H 0 0 5.4387 -3.0376 -1.6794 H 0 0 6.0055 -1.6267 -2.5685 H 0 0 4.5819 -2.4985 -3.1416 H 0 0 2.9140 -5.1971 1.0044 H 0 0 2.4327 -7.4426 1.5472 H 0 0 0.6321 -7.2252 1.1847 H 0 0 -0.7723 -5.6104 2.5539 H 0 0 -1.5829 -6.2171 1.0880 H 0 0 -2.2344 -4.8253 1.9670 H 0 0 3.1946 3.4864 2.7573 H 0 0 2.1688 4.9164 2.6578 H 0 0 3.2448 4.5266 1.3162 H 0 0 -1.3041 4.5676 4.0509 H 0 0 -3.6684 3.0805 0.2646 H 0 0 -2.5709 3.9369 1.2815 H 0 0 -5.0868 2.5384 3.3687 H 0 0 -5.0059 0.4397 -2.4588 H 0 0 -3.3138 0.3319 -2.9167 H 0 0 -4.6466 2.9128 -1.8953 H 0 0 -4.6514 2.4529 -3.5875 H 0 0 -1.1943 2.8431 -4.0170 H 0 0 -5.8546 -0.6518 0.4380 H 0 0 -4.5323 -0.6077 1.6172 H 0 0 -5.0473 -2.1492 0.9194 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 142 > 6.54434000000001 > 130.13655 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6859 3.4731 1.9031 C 0 0 -0.0937 2.5528 1.0619 C 0 0 0.8703 1.7159 0.5335 N 0 0 2.1452 2.0093 0.9496 C 0 0 2.0024 3.1729 1.8264 C 0 0 3.2934 1.3854 0.6498 C 0 0 3.2792 0.1367 -0.1437 C 0 0 2.3525 -0.7760 -0.0851 N 0 0 2.7791 -1.7893 -0.9113 C 0 0 4.0527 -1.3906 -1.4904 C 0 0 4.4116 -0.1801 -1.0345 C 0 0 2.1472 -2.9609 -1.0970 C 0 0 0.9278 -3.2946 -0.4469 C 0 0 -0.1381 -2.4345 -0.5495 N 0 0 -1.2228 -2.9179 0.1422 C 0 0 -0.8662 -4.1564 0.6642 C 0 0 0.4916 -4.4025 0.2634 C 0 0 -2.4463 -2.1950 0.1440 C 0 0 -2.5581 -0.8555 0.1592 C 0 0 -1.5886 0.1069 0.2224 N 0 0 -1.9779 1.4489 -0.1758 C 0 0 3 0 0 0 -3.5204 1.2794 -0.4084 C 0 0 2 0 0 0 -3.8958 -0.1592 0.0571 C 0 0 2 0 0 0 -1.4262 2.5080 0.7961 C 0 0 5.6120 0.6570 -1.2963 C 0 0 5.3158 1.7986 -2.2578 C 0 0 4.7994 -2.2498 -2.4545 C 0 0 1.3290 -5.5330 0.5306 C 0 0 0.9349 -6.7988 0.7150 C 0 0 -1.7477 -5.0317 1.4879 C 0 0 3.1560 3.8218 2.5124 C 0 0 0.2044 4.5512 2.7637 C 0 0 0.2901 5.7400 2.5039 O 0 0 -0.3109 4.0316 3.8994 O 0 0 -2.3979 3.5579 1.2863 C 0 0 -3.1086 3.1020 2.5382 C 0 0 -4.2384 3.8313 2.7256 O 0 0 -2.7270 2.2370 3.3123 O 0 0 -3.9097 1.5408 -1.8846 C 0 0 -3.3228 0.5765 -2.9222 C 0 0 -3.7185 0.9646 -4.3265 C 0 0 -3.1745 0.0979 -5.2193 O 0 0 -4.4223 1.9114 -4.6437 O 0 0 -4.5482 -0.6523 -0.6725 H 0 0 -4.6172 -0.1535 1.4058 C 0 0 -4.1045 1.9947 0.1763 H 0 0 0.6820 1.0143 -0.1653 H 0 0 4.2499 1.7369 1.0187 H 0 0 2.5982 -3.7324 -1.7148 H 0 0 -0.1243 -1.5665 -1.0681 H 0 0 -3.3582 -2.7882 0.1272 H 0 0 -0.6289 -0.1547 0.3968 H 0 0 -1.5030 1.6737 -1.1390 H 0 0 6.4204 0.0470 -1.7144 H 0 0 6.0053 1.0578 -0.3557 H 0 0 4.5579 2.4786 -1.8557 H 0 0 4.9575 1.4207 -3.2215 H 0 0 6.2245 2.3810 -2.4414 H 0 0 5.1001 -3.1900 -1.9805 H 0 0 5.7061 -1.7653 -2.8276 H 0 0 4.1775 -2.4817 -3.3257 H 0 0 2.4029 -5.3552 0.5554 H 0 0 1.6717 -7.5747 0.8968 H 0 0 -0.1035 -7.1041 0.6736 H 0 0 -1.1890 -5.4892 2.3103 H 0 0 -2.1814 -5.8238 0.8697 H 0 0 -2.5702 -4.4653 1.9367 H 0 0 3.6768 3.1035 3.1542 H 0 0 2.8471 4.6589 3.1454 H 0 0 3.8682 4.2130 1.7783 H 0 0 -0.6354 4.7295 4.5075 H 0 0 -3.1242 3.7940 0.5018 H 0 0 -1.9116 4.5110 1.5001 H 0 0 -4.7096 3.5674 3.5444 H 0 0 -3.6197 2.5686 -2.1407 H 0 0 -5.0050 1.5119 -1.9612 H 0 0 -3.6868 -0.4408 -2.7482 H 0 0 -2.2298 0.5749 -2.8774 H 0 0 -3.4153 0.3267 -6.1422 H 0 0 -5.5304 0.4484 1.3535 H 0 0 -3.9884 0.2481 2.2050 H 0 0 -4.9063 -1.1700 1.6954 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 143 > 6.63292000000001 > 130.22513 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0716 3.1835 2.2193 C 0 0 -0.6735 2.0501 1.4950 C 0 0 0.4304 1.3341 1.0602 N 0 0 1.6294 1.8695 1.4767 C 0 0 1.2743 3.0923 2.2015 C 0 0 2.8942 1.4488 1.3261 C 0 0 3.2858 0.1834 0.6694 C 0 0 2.4827 -0.7671 0.2940 N 0 0 3.2951 -1.7600 -0.2065 C 0 0 4.6743 -1.3151 -0.1008 C 0 0 4.7231 -0.0877 0.4370 C 0 0 2.8894 -2.9482 -0.6835 C 0 0 1.5320 -3.3577 -0.7745 C 0 0 0.5714 -2.4209 -1.0807 N 0 0 -0.6500 -3.0165 -1.2498 C 0 0 -0.4925 -4.3758 -1.0318 C 0 0 0.8897 -4.5867 -0.7095 C 0 0 -1.7443 -2.2315 -1.6768 C 0 0 -2.1442 -1.0931 -1.0875 C 0 0 -1.6621 -0.4259 0.0212 N 0 0 -2.5605 0.6189 0.4780 C 0 0 3 0 0 0 -3.2723 1.0193 -0.8572 C 0 0 2 0 0 0 -3.3716 -0.3441 -1.5980 C 0 0 2 0 0 0 -1.9882 1.7688 1.3071 C 0 0 5.8845 0.7817 0.7687 C 0 0 6.0810 1.8903 -0.2551 C 0 0 5.8266 -2.1482 -0.5556 C 0 0 1.4796 -5.8605 -0.4240 C 0 0 2.5408 -6.0998 0.3568 C 0 0 -1.5547 -5.4170 -1.1254 C 0 0 2.2807 4.0372 2.7720 C 0 0 -0.7114 4.3556 2.8111 C 0 0 -1.0567 5.3465 2.1885 O 0 0 -0.8342 4.1843 4.1463 O 0 0 -3.1232 2.5882 1.9102 C 0 0 -3.7006 1.8830 3.1132 C 0 0 -2.8917 1.9975 4.1939 O 0 0 -4.7592 1.2703 3.1180 O 0 0 -2.4938 2.0736 -1.6882 C 0 0 -3.3718 2.8242 -2.6935 C 0 0 -3.7694 2.0142 -3.8955 C 0 0 -2.7009 1.7508 -4.6865 O 0 0 -4.9094 1.6463 -4.1405 O 0 0 -3.3119 -0.2235 -2.6830 H 0 0 -4.6727 -1.0740 -1.2546 C 0 0 -4.2702 1.4170 -0.6360 H 0 0 0.3693 0.4883 0.5154 H 0 0 3.7035 2.0406 1.7394 H 0 0 3.6308 -3.6719 -1.0116 H 0 0 0.7527 -1.4353 -1.2186 H 0 0 -2.3230 -2.6196 -2.5119 H 0 0 -1.0186 -0.8989 0.6437 H 0 0 -3.2963 0.1075 1.1137 H 0 0 6.8044 0.1888 0.8220 H 0 0 5.7643 1.2127 1.7687 H 0 0 5.2102 2.5516 -0.3082 H 0 0 6.2563 1.4778 -1.2547 H 0 0 6.9491 2.5006 0.0137 H 0 0 5.8877 -3.0720 0.0293 H 0 0 6.7840 -1.6302 -0.4510 H 0 0 5.7194 -2.4113 -1.6135 H 0 0 0.9913 -6.7321 -0.8560 H 0 0 2.8834 -7.1182 0.5099 H 0 0 3.0797 -5.3140 0.8731 H 0 0 -2.5536 -4.9731 -1.1842 H 0 0 -1.5351 -6.0695 -0.2464 H 0 0 -1.4028 -6.0318 -2.0184 H 0 0 2.8830 3.5399 3.5393 H 0 0 1.8180 4.9111 3.2401 H 0 0 2.9491 4.4079 1.9878 H 0 0 -1.2518 4.9597 4.5784 H 0 0 -3.9307 2.7279 1.1826 H 0 0 -2.8674 3.6041 2.1966 H 0 0 -3.2615 1.5363 4.9766 H 0 0 -1.6372 1.6125 -2.1940 H 0 0 -2.0854 2.8414 -1.0234 H 0 0 -2.8418 3.7123 -3.0601 H 0 0 -4.2825 3.1945 -2.2084 H 0 0 -2.9536 1.2291 -5.4778 H 0 0 -5.5375 -0.4777 -1.5643 H 0 0 -4.7657 -1.2709 -0.1813 H 0 0 -4.7310 -2.0363 -1.7745 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 144 > 6.66665 > 130.25886 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7490 3.1825 2.3378 C 0 0 -0.0360 2.4023 1.3719 C 0 0 0.9213 1.6543 0.7147 N 0 0 2.1864 1.8131 1.2199 C 0 0 2.0591 2.8556 2.2409 C 0 0 3.3096 1.1608 0.8875 C 0 0 3.2549 0.0146 -0.0483 C 0 0 2.2903 -0.8588 -0.1103 N 0 0 2.6839 -1.7788 -1.0553 C 0 0 3.9768 -1.3610 -1.5751 C 0 0 4.3888 -0.2447 -0.9541 C 0 0 2.0092 -2.8916 -1.3932 C 0 0 0.7784 -3.2653 -0.7884 C 0 0 -0.2620 -2.3672 -0.8229 N 0 0 -1.3764 -2.8750 -0.1970 C 0 0 -1.0762 -4.1781 0.1759 C 0 0 0.2925 -4.4201 -0.1951 C 0 0 -2.5660 -2.0995 -0.1188 C 0 0 -2.6033 -0.7626 0.0194 C 0 0 -1.5740 0.1260 0.1609 N 0 0 -1.8914 1.5273 -0.0434 C 0 0 3 0 0 0 -3.4130 1.4596 -0.4082 C 0 0 2 0 0 0 -3.8913 0.0329 -0.0061 C 0 0 2 0 0 0 -1.3739 2.3628 1.1377 C 0 0 5.6051 0.5898 -1.1350 C 0 0 6.7222 0.1848 -0.1849 C 0 0 4.7021 -2.1174 -2.6365 C 0 0 0.9935 -5.6521 0.0148 C 0 0 2.3169 -5.8282 0.1173 C 0 0 -1.9970 -5.1412 0.8444 C 0 0 3.2268 3.4193 2.9760 C 0 0 0.2811 4.2579 3.2109 C 0 0 -0.0839 5.3566 2.8270 O 0 0 0.3034 3.8446 4.4981 O 0 0 -2.3866 3.1383 1.9452 C 0 0 -2.7538 4.4338 1.2577 C 0 0 -3.7138 5.0783 1.9705 O 0 0 -2.2756 4.8691 0.2209 O 0 0 -3.6678 1.7896 -1.9046 C 0 0 -2.9889 0.9178 -2.9666 C 0 0 -3.7104 -0.3637 -3.2957 C 0 0 -5.0060 -0.1424 -3.6234 O 0 0 -3.1834 -1.4672 -3.3227 O 0 0 -4.6021 -0.3648 -0.7376 H 0 0 -4.5628 0.0150 1.3683 C 0 0 -3.9959 2.2081 0.1361 H 0 0 0.7201 1.0306 -0.0510 H 0 0 4.2673 1.3997 1.3349 H 0 0 2.4327 -3.5900 -2.1095 H 0 0 -0.2100 -1.4534 -1.2526 H 0 0 -3.5076 -2.6396 -0.1841 H 0 0 -0.6336 -0.2021 0.3279 H 0 0 -1.3442 1.8908 -0.9231 H 0 0 5.3629 1.6487 -0.9903 H 0 0 5.9684 0.5099 -2.1660 H 0 0 7.0258 -0.8543 -0.3518 H 0 0 6.4176 0.2853 0.8618 H 0 0 7.5994 0.8206 -0.3425 H 0 0 4.9028 -3.1436 -2.3109 H 0 0 5.6663 -1.6630 -2.8830 H 0 0 4.1104 -2.1527 -3.5572 H 0 0 0.3816 -6.5447 0.1324 H 0 0 2.7183 -6.8219 0.2901 H 0 0 3.0291 -5.0146 0.0539 H 0 0 -2.9018 -4.6497 1.2149 H 0 0 -1.5063 -5.6134 1.7017 H 0 0 -2.2993 -5.9242 0.1415 H 0 0 3.7142 2.6437 3.5757 H 0 0 2.9402 4.2280 3.6548 H 0 0 3.9611 3.8302 2.2750 H 0 0 -0.0117 4.5420 5.1117 H 0 0 -2.0194 3.3678 2.9473 H 0 0 -3.2892 2.5440 2.1049 H 0 0 -3.9707 5.9264 1.5500 H 0 0 -3.3268 2.8216 -2.0645 H 0 0 -4.7522 1.8074 -2.0695 H 0 0 -1.9589 0.6727 -2.6914 H 0 0 -2.9275 1.4815 -3.9062 H 0 0 -5.4695 -0.9732 -3.8620 H 0 0 -5.4233 0.6920 1.3866 H 0 0 -3.8769 0.3118 2.1684 H 0 0 -4.9268 -0.9908 1.6065 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 145 > 6.78335000000001 > 130.37556 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4552 3.3107 1.4219 C 0 0 -0.1675 2.2822 0.5782 C 0 0 0.9076 1.5181 0.1608 N 0 0 2.1048 1.9187 0.7039 C 0 0 1.7929 3.1246 1.4743 C 0 0 3.3125 1.3409 0.6344 C 0 0 3.4766 -0.0102 0.0574 C 0 0 2.5830 -0.9550 0.1141 N 0 0 3.1957 -2.0723 -0.4021 C 0 0 4.5408 -1.6999 -0.8112 C 0 0 4.7650 -0.4036 -0.5442 C 0 0 2.6567 -3.3022 -0.4484 C 0 0 1.3433 -3.5932 0.0102 C 0 0 0.3065 -2.8241 -0.4638 N 0 0 -0.9023 -3.3024 -0.0193 C 0 0 -0.6453 -4.4085 0.7755 C 0 0 0.7824 -4.5800 0.8072 C 0 0 -2.0934 -2.7139 -0.5152 C 0 0 -2.3069 -1.3889 -0.5958 C 0 0 -1.5289 -0.3547 -0.1510 N 0 0 -1.8325 0.9455 -0.7185 C 0 0 3 0 0 0 -3.2987 0.7461 -1.2240 C 0 0 2 0 0 0 -3.4846 -0.8044 -1.3487 C 0 0 2 0 0 0 -1.4745 2.0513 0.2865 C 0 0 5.9645 0.4521 -0.7427 C 0 0 5.8063 1.3963 -1.9254 C 0 0 5.4863 -2.6704 -1.4351 C 0 0 1.4685 -5.6230 1.5105 C 0 0 2.7396 -5.6180 1.9317 C 0 0 -1.6599 -5.2688 1.4458 C 0 0 2.8217 3.9230 2.2007 C 0 0 -0.1842 4.4185 2.1260 C 0 0 -0.5928 4.3706 3.2741 O 0 0 -0.2382 5.4988 1.3148 O 0 0 -2.6099 2.8273 0.9122 C 0 0 -3.1055 2.1370 2.1626 C 0 0 -4.1188 2.8550 2.7138 O 0 0 -2.6833 1.0927 2.6360 O 0 0 -3.5696 1.3996 -2.5995 C 0 0 -3.6047 2.9274 -2.6179 C 0 0 -4.8163 3.5539 -1.9693 C 0 0 -5.9328 2.8019 -2.1063 O 0 0 -4.8091 4.6546 -1.4333 O 0 0 -3.4028 -1.1086 -2.4009 H 0 0 -4.8482 -1.2401 -0.8130 C 0 0 -4.0296 1.1136 -0.4970 H 0 0 0.8166 0.6929 -0.4123 H 0 0 4.1840 1.7867 1.1010 H 0 0 3.2461 -4.1422 -0.8053 H 0 0 0.4165 -2.0455 -1.1001 H 0 0 -2.8414 -3.3973 -0.9086 H 0 0 -0.6685 -0.5397 0.3487 H 0 0 -1.1924 1.0829 -1.6017 H 0 0 6.8545 -0.1658 -0.9042 H 0 0 6.1707 1.0286 0.1657 H 0 0 4.9562 2.0727 -1.7903 H 0 0 5.6554 0.8411 -2.8578 H 0 0 6.7065 2.0091 -2.0396 H 0 0 5.7133 -3.4875 -0.7424 H 0 0 6.4355 -2.2049 -1.7147 H 0 0 5.0541 -3.0955 -2.3472 H 0 0 0.8848 -6.5074 1.7594 H 0 0 3.1343 -6.4731 2.4718 H 0 0 3.4101 -4.7809 1.7779 H 0 0 -2.6569 -4.8187 1.4150 H 0 0 -1.4005 -5.4244 2.4979 H 0 0 -1.7132 -6.2443 0.9515 H 0 0 3.3279 3.3079 2.9521 H 0 0 2.3896 4.7824 2.7222 H 0 0 3.5726 4.3083 1.5027 H 0 0 -0.6588 6.2673 1.7560 H 0 0 -3.4446 2.9406 0.2250 H 0 0 -2.3247 3.8471 1.1660 H 0 0 -4.4615 2.4343 3.5310 H 0 0 -4.5126 1.0087 -3.0016 H 0 0 -2.7920 1.0727 -3.3030 H 0 0 -3.6010 3.2697 -3.6598 H 0 0 -2.7070 3.3310 -2.1391 H 0 0 -6.7170 3.2339 -1.7056 H 0 0 -5.6542 -0.7319 -1.3532 H 0 0 -4.9550 -1.0073 0.2524 H 0 0 -4.9980 -2.3176 -0.9365 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 146 > 6.79151000000002 > 130.38372 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5079 2.9761 2.4729 C 0 0 -1.0601 1.8550 1.6886 C 0 0 0.0665 1.2742 1.1337 N 0 0 1.2354 1.9242 1.4579 C 0 0 0.8344 3.0240 2.3386 C 0 0 2.5065 1.6849 1.1048 C 0 0 2.9340 0.5475 0.2628 C 0 0 2.2182 -0.4928 -0.0466 N 0 0 3.0489 -1.3036 -0.7867 C 0 0 4.3386 -0.6451 -0.9064 C 0 0 4.3192 0.5274 -0.2569 C 0 0 2.7380 -2.5099 -1.2870 C 0 0 1.4695 -3.1356 -1.1535 C 0 0 0.3255 -2.3762 -1.2116 N 0 0 -0.7844 -3.1788 -1.1680 C 0 0 -0.3578 -4.4939 -1.0424 C 0 0 1.0758 -4.4631 -1.0555 C 0 0 -2.0659 -2.6077 -1.3424 C 0 0 -2.5198 -1.5102 -0.7171 C 0 0 -1.9346 -0.6915 0.2315 N 0 0 -2.8752 0.2550 0.8032 C 0 0 3 0 0 0 -3.8844 0.4307 -0.3698 C 0 0 2 0 0 0 -3.9330 -0.9945 -0.9862 C 0 0 2 0 0 0 -2.3581 1.4882 1.5388 C 0 0 5.3645 1.5764 -0.1181 C 0 0 6.1617 1.4232 1.1689 C 0 0 5.4862 -1.2394 -1.6527 C 0 0 2.0064 -5.5494 -0.9818 C 0 0 1.8249 -6.7940 -1.4398 C 0 0 -1.2474 -5.6840 -0.9319 C 0 0 1.8056 3.9617 2.9769 C 0 0 -1.1899 3.9060 3.3734 C 0 0 -1.5733 3.6320 4.4984 O 0 0 -1.2934 5.1200 2.7867 O 0 0 -3.5050 2.2016 2.2538 C 0 0 -3.8675 3.5458 1.6596 C 0 0 -4.9973 4.0183 2.2490 O 0 0 -3.2531 4.1584 0.8003 O 0 0 -3.5903 1.5217 -1.4306 C 0 0 -2.4566 1.3264 -2.4396 C 0 0 -1.0849 1.6770 -1.9358 C 0 0 -1.0249 2.9594 -1.5025 O 0 0 -0.1227 0.9229 -1.9673 O 0 0 -4.1507 -0.9538 -2.0597 H 0 0 -4.9933 -1.8708 -0.3122 C 0 0 -4.8657 0.6863 0.0533 H 0 0 0.0370 0.4966 0.4935 H 0 0 3.2952 2.3351 1.4674 H 0 0 3.4995 -3.0829 -1.8099 H 0 0 0.3058 -1.3716 -1.3279 H 0 0 -2.7384 -3.1344 -2.0163 H 0 0 -1.1205 -1.0237 0.7335 H 0 0 -3.3943 -0.3198 1.5869 H 0 0 4.9117 2.5733 -0.1608 H 0 0 6.0557 1.5380 -0.9679 H 0 0 6.6757 0.4564 1.2018 H 0 0 5.5205 1.4961 2.0532 H 0 0 6.9200 2.2097 1.2382 H 0 0 6.3806 -0.6110 -1.6098 H 0 0 5.2308 -1.3751 -2.7088 H 0 0 5.7585 -2.2128 -1.2309 H 0 0 2.9769 -5.3364 -0.5367 H 0 0 2.6164 -7.5298 -1.3382 H 0 0 0.9162 -7.1113 -1.9365 H 0 0 -0.8500 -6.4064 -0.2122 H 0 0 -1.3501 -6.1733 -1.9055 H 0 0 -2.2484 -5.4050 -0.5870 H 0 0 1.3208 4.6750 3.6499 H 0 0 2.3358 4.5417 2.2143 H 0 0 2.5418 3.4103 3.5714 H 0 0 -1.7350 5.7727 3.3706 H 0 0 -3.2823 2.3159 3.3171 H 0 0 -4.4117 1.5845 2.2173 H 0 0 -5.2525 4.8961 1.8932 H 0 0 -3.4822 2.4884 -0.9385 H 0 0 -4.5096 1.6088 -2.0276 H 0 0 -2.6360 1.9800 -3.3036 H 0 0 -2.4339 0.3117 -2.8455 H 0 0 -0.1252 3.1988 -1.1936 H 0 0 -5.9886 -1.4313 -0.4380 H 0 0 -4.8121 -1.9925 0.7609 H 0 0 -5.0145 -2.8707 -0.7593 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 147 > 6.84911 > 130.44132 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4917 3.1855 2.0767 C 0 0 -0.2587 2.2169 1.2610 C 0 0 0.7373 1.5134 0.6080 N 0 0 2.0068 1.9079 0.9603 C 0 0 1.8196 3.0262 1.8868 C 0 0 3.1976 1.4061 0.6029 C 0 0 3.3095 0.1521 -0.1700 C 0 0 2.4464 -0.8210 -0.1480 N 0 0 3.0072 -1.8272 -0.8996 C 0 0 4.2803 -1.3505 -1.4137 C 0 0 4.5224 -0.1080 -0.9688 C 0 0 2.4846 -3.0530 -1.0678 C 0 0 1.2435 -3.4487 -0.4996 C 0 0 0.1455 -2.6464 -0.6894 N 0 0 -0.9733 -3.2212 -0.1406 C 0 0 -0.5919 -4.4231 0.4402 C 0 0 0.8154 -4.5742 0.1891 C 0 0 -2.2313 -2.6054 -0.3552 C 0 0 -2.4802 -1.2950 -0.1892 C 0 0 -1.6687 -0.3021 0.3071 N 0 0 -2.1605 1.0530 0.0978 C 0 0 3 0 0 0 -3.6934 0.7707 0.0114 C 0 0 2 0 0 0 -3.7922 -0.6515 -0.6193 C 0 0 2 0 0 0 -1.6012 2.0377 1.1379 C 0 0 5.6510 0.8237 -1.2283 C 0 0 6.7515 0.6943 -0.1857 C 0 0 5.1543 -2.1751 -2.2971 C 0 0 1.6969 -5.6432 0.5515 C 0 0 1.3735 -6.9303 0.7253 C 0 0 -1.5010 -5.3572 1.1614 C 0 0 2.9495 3.7925 2.4877 C 0 0 -0.0154 4.2404 2.9517 C 0 0 -0.2298 4.1114 4.1455 O 0 0 -0.1704 5.3822 2.2452 O 0 0 -2.5971 2.8293 1.9603 C 0 0 -2.9287 4.1571 1.3165 C 0 0 -3.8298 4.8276 2.0806 O 0 0 -2.4720 4.5954 0.2716 O 0 0 -4.5671 1.8270 -0.6984 C 0 0 -4.0193 2.4775 -1.9683 C 0 0 -3.9309 1.5502 -3.1483 C 0 0 -5.1612 1.1561 -3.5581 O 0 0 -2.8879 1.2026 -3.6835 O 0 0 -3.7911 -0.5888 -1.7114 H 0 0 -5.0527 -1.3891 -0.1649 C 0 0 -4.0912 0.6638 1.0306 H 0 0 0.5595 0.7758 -0.0562 H 0 0 4.1230 1.8522 0.9497 H 0 0 3.0356 -3.8114 -1.6169 H 0 0 0.1523 -1.7754 -1.2038 H 0 0 -3.0170 -3.2532 -0.7340 H 0 0 -0.7382 -0.5152 0.6409 H 0 0 -1.7995 1.3764 -0.8861 H 0 0 5.2897 1.8578 -1.2589 H 0 0 6.0768 0.6328 -2.2202 H 0 0 7.1732 -0.3165 -0.1795 H 0 0 6.3815 0.9136 0.8210 H 0 0 7.5629 1.3954 -0.4061 H 0 0 6.0746 -1.6521 -2.5735 H 0 0 4.6318 -2.4329 -3.2242 H 0 0 5.4485 -3.1018 -1.7930 H 0 0 2.7500 -5.3926 0.6695 H 0 0 2.1418 -7.6509 0.9872 H 0 0 0.3666 -7.3078 0.5977 H 0 0 -2.4162 -4.8525 1.4880 H 0 0 -1.0189 -5.7599 2.0575 H 0 0 -1.7893 -6.1874 0.5092 H 0 0 3.5911 3.1321 3.0804 H 0 0 2.6052 4.5917 3.1509 H 0 0 3.5569 4.2585 1.7047 H 0 0 -0.4973 6.1181 2.8055 H 0 0 -2.2137 3.0093 2.9671 H 0 0 -3.5242 2.2769 2.1199 H 0 0 -4.0633 5.6961 1.6890 H 0 0 -4.7642 2.6351 0.0144 H 0 0 -5.5519 1.3944 -0.9111 H 0 0 -3.0353 2.9246 -1.8004 H 0 0 -4.6708 3.3104 -2.2618 H 0 0 -5.1131 0.5528 -4.3301 H 0 0 -5.9535 -0.8170 -0.4073 H 0 0 -5.0460 -1.5666 0.9163 H 0 0 -5.1448 -2.3599 -0.6626 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 148 > 6.99972 > 130.59193 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5094 3.3245 1.6426 C 0 0 -0.1423 2.3210 0.7885 C 0 0 0.9093 1.5258 0.3722 N 0 0 2.1247 1.9125 0.8849 C 0 0 1.8428 3.1077 1.6830 C 0 0 3.3310 1.3426 0.7518 C 0 0 3.4847 0.0283 0.0940 C 0 0 2.5922 -0.9186 0.0988 N 0 0 3.1877 -1.9893 -0.5259 C 0 0 4.5218 -1.5854 -0.9381 C 0 0 4.7622 -0.3221 -0.5543 C 0 0 2.6377 -3.2063 -0.6713 C 0 0 1.3364 -3.5272 -0.1992 C 0 0 0.2907 -2.7177 -0.5784 N 0 0 -0.9051 -3.2188 -0.1259 C 0 0 -0.6305 -4.3824 0.5762 C 0 0 0.7943 -4.5706 0.5359 C 0 0 -2.1112 -2.5909 -0.5266 C 0 0 -2.3260 -1.2636 -0.5136 C 0 0 -1.5234 -0.2513 -0.0550 N 0 0 -1.8696 1.0727 -0.5359 C 0 0 3 0 0 0 -3.3788 0.8868 -0.8931 C 0 0 2 0 0 0 -3.5707 -0.6435 -1.1279 C 0 0 2 0 0 0 -1.4512 2.1701 0.4564 C 0 0 5.9423 0.5580 -0.7572 C 0 0 6.9228 0.4768 0.4032 C 0 0 5.4505 -2.4947 -1.6695 C 0 0 1.4941 -5.6730 1.1259 C 0 0 2.7772 -5.7093 1.5071 C 0 0 -1.6285 -5.2768 1.2277 C 0 0 2.8927 3.8633 2.4251 C 0 0 -0.1050 4.4088 2.4051 C 0 0 -0.6295 4.2803 3.4985 O 0 0 0.0086 5.5684 1.7188 O 0 0 -2.5380 3.0971 0.9633 C 0 0 -3.1376 2.6733 2.2873 C 0 0 -2.9885 1.3544 2.5507 O 0 0 -3.7417 3.4392 3.0282 O 0 0 -3.7559 1.7345 -2.1257 C 0 0 -5.2480 1.7037 -2.4536 C 0 0 -5.5993 2.6711 -3.5570 C 0 0 -6.9454 2.7112 -3.7306 O 0 0 -4.8104 3.3261 -4.2213 O 0 0 -3.5837 -0.8637 -2.2029 H 0 0 -4.8620 -1.1524 -0.4818 C 0 0 -4.0124 1.1810 -0.0485 H 0 0 0.8047 0.7395 -0.2505 H 0 0 4.2178 1.7803 1.1959 H 0 0 3.2089 -4.0140 -1.1203 H 0 0 0.3855 -1.8942 -1.1580 H 0 0 -2.8878 -3.2479 -0.9101 H 0 0 -0.6351 -0.4618 0.3806 H 0 0 -1.3153 1.2474 -1.4693 H 0 0 5.6210 1.5963 -0.8978 H 0 0 6.4624 0.2842 -1.6824 H 0 0 7.3077 -0.5415 0.5250 H 0 0 6.4572 0.7783 1.3469 H 0 0 7.7758 1.1388 0.2224 H 0 0 6.4135 -2.0202 -1.8801 H 0 0 5.0170 -2.7984 -2.6281 H 0 0 5.6558 -3.3938 -1.0788 H 0 0 0.9126 -6.5738 1.3136 H 0 0 3.1829 -6.6101 1.9568 H 0 0 3.4474 -4.8641 1.4067 H 0 0 -1.3257 -5.5095 2.2538 H 0 0 -1.7178 -6.2142 0.6696 H 0 0 -2.6191 -4.8136 1.2740 H 0 0 3.3983 3.2139 3.1474 H 0 0 2.4809 4.7100 2.9825 H 0 0 3.6405 4.2620 1.7317 H 0 0 -0.3916 6.3213 2.2038 H 0 0 -3.3537 3.2040 0.2456 H 0 0 -2.1576 4.1148 1.0740 H 0 0 -3.4057 1.1015 3.4017 H 0 0 -3.1876 1.3919 -3.0006 H 0 0 -3.4481 2.7742 -1.9607 H 0 0 -5.8253 1.9783 -1.5638 H 0 0 -5.5437 0.7033 -2.7847 H 0 0 -7.2012 3.3305 -4.4469 H 0 0 -5.7353 -0.6100 -0.8544 H 0 0 -4.8369 -1.0359 0.6078 H 0 0 -5.0219 -2.2136 -0.6994 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 149 > 7.00257999999999 > 130.59479 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6915 3.6061 1.8986 C 0 0 -0.0450 2.6637 1.0342 C 0 0 0.8883 1.6778 0.7770 N 0 0 2.1425 1.9721 1.2646 C 0 0 1.9772 3.2118 2.0288 C 0 0 3.3108 1.3324 1.1017 C 0 0 3.4175 0.0836 0.3199 C 0 0 2.4537 -0.7645 0.1236 N 0 0 2.9949 -1.7841 -0.6229 C 0 0 4.3946 -1.4664 -0.8606 C 0 0 4.7133 -0.3033 -0.2714 C 0 0 2.3421 -2.8795 -1.0490 C 0 0 0.9685 -3.1755 -0.7969 C 0 0 0.1643 -2.2638 -0.1554 N 0 0 -1.1199 -2.7226 -0.0407 C 0 0 -1.1523 -4.0031 -0.5784 C 0 0 0.1649 -4.2714 -1.0873 C 0 0 -2.0989 -1.9281 0.6086 C 0 0 -2.2000 -0.5890 0.5375 C 0 0 -1.4571 0.3461 -0.1480 N 0 0 -2.0558 1.6725 -0.2486 C 0 0 3 0 0 0 -3.5107 1.3780 0.2555 C 0 0 2 0 0 0 -3.3770 0.1309 1.1635 C 0 0 2 0 0 0 -1.3065 2.7719 0.5403 C 0 0 5.9849 0.4666 -0.2509 C 0 0 6.8192 0.1588 0.9834 C 0 0 5.3010 -2.3511 -1.6488 C 0 0 0.6457 -5.4457 -1.7521 C 0 0 -0.0487 -6.2340 -2.5819 C 0 0 -2.3371 -4.9077 -0.6077 C 0 0 3.0699 3.8084 2.8520 C 0 0 0.1574 4.7060 2.7076 C 0 0 0.5439 5.8623 2.6613 O 0 0 -0.8028 4.2383 3.5382 O 0 0 -2.0856 4.0826 0.6360 C 0 0 -2.5816 4.5547 -0.7115 C 0 0 -1.5534 4.7918 -1.5637 O 0 0 -3.7575 4.7303 -0.9969 O 0 0 -4.5266 1.2038 -0.9079 C 0 0 -4.2407 0.1604 -1.9922 C 0 0 -4.7191 -1.2298 -1.6527 C 0 0 -4.0468 -2.1507 -2.3896 O 0 0 -5.6125 -1.5131 -0.8692 O 0 0 -4.2926 -0.4690 1.1355 H 0 0 -3.0897 0.4966 2.6213 C 0 0 -3.9124 2.2021 0.8529 H 0 0 0.7174 0.9024 0.1571 H 0 0 4.2242 1.7205 1.5382 H 0 0 2.8900 -3.6163 -1.6309 H 0 0 0.4803 -1.3698 0.1932 H 0 0 -2.8707 -2.4666 1.1545 H 0 0 -0.7575 0.0426 -0.8136 H 0 0 -2.0653 1.9731 -1.3026 H 0 0 5.7781 1.5415 -0.3006 H 0 0 6.5780 0.2420 -1.1448 H 0 0 7.0926 -0.9013 1.0210 H 0 0 6.2819 0.4037 1.9052 H 0 0 7.7445 0.7436 0.9679 H 0 0 5.3524 -3.3492 -1.2012 H 0 0 6.3238 -1.9655 -1.6908 H 0 0 4.9438 -2.4486 -2.6792 H 0 0 1.6890 -5.7120 -1.5936 H 0 0 0.4285 -7.0948 -3.0396 H 0 0 -1.0832 -6.0451 -2.8426 H 0 0 -2.0493 -5.9363 -0.3686 H 0 0 -2.8018 -4.8927 -1.5981 H 0 0 -3.0949 -4.6085 0.1225 H 0 0 3.4615 3.0737 3.5637 H 0 0 2.7359 4.6713 3.4347 H 0 0 3.8915 4.1450 2.2110 H 0 0 -1.1742 4.9477 4.1049 H 0 0 -1.4981 4.9226 1.0065 H 0 0 -2.9328 3.9844 1.3210 H 0 0 -1.8691 5.1097 -2.4363 H 0 0 -4.5935 2.1752 -1.4143 H 0 0 -5.5196 1.0285 -0.4750 H 0 0 -3.1787 0.1339 -2.2499 H 0 0 -4.7838 0.4472 -2.9015 H 0 0 -4.3588 -3.0621 -2.2047 H 0 0 -3.9064 1.0989 3.0331 H 0 0 -2.1614 1.0642 2.7378 H 0 0 -3.0012 -0.4071 3.2346 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 150 > 7.01587000000001 > 130.60808 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4794 3.1121 2.1688 C 0 0 -0.2421 2.1743 1.2974 C 0 0 0.7760 1.5069 0.6430 N 0 0 2.0314 1.8656 1.0633 C 0 0 1.8147 2.9452 2.0284 C 0 0 3.2163 1.3509 0.7052 C 0 0 3.2789 0.1489 -0.1567 C 0 0 2.4392 -0.8462 -0.1196 N 0 0 2.9206 -1.7702 -1.0189 C 0 0 4.1236 -1.2207 -1.6247 C 0 0 4.4022 -0.0186 -1.0969 C 0 0 2.3953 -2.9865 -1.2477 C 0 0 1.2494 -3.4774 -0.5643 C 0 0 0.0966 -2.7321 -0.5791 N 0 0 -0.8902 -3.3419 0.1589 C 0 0 -0.3870 -4.5634 0.5936 C 0 0 0.9629 -4.6556 0.1080 C 0 0 -2.1681 -2.7303 0.2872 C 0 0 -2.3870 -1.4054 0.3488 C 0 0 -1.4946 -0.3706 0.3425 N 0 0 -2.0324 0.9499 0.0597 C 0 0 3 0 0 0 -3.5510 0.6317 -0.1729 C 0 0 2 0 0 0 -3.7739 -0.8034 0.3998 C 0 0 2 0 0 0 -1.5730 1.9553 1.1279 C 0 0 5.4841 0.9574 -1.3893 C 0 0 6.6835 0.7730 -0.4719 C 0 0 4.9040 -1.9448 -2.6694 C 0 0 1.9205 -5.7072 0.2752 C 0 0 1.6629 -7.0133 0.4144 C 0 0 -1.1276 -5.5566 1.4224 C 0 0 2.9290 3.6826 2.6890 C 0 0 -0.0672 4.1467 3.0432 C 0 0 -0.1338 4.0666 4.2586 O 0 0 -0.4504 5.2114 2.3048 O 0 0 -2.6495 2.6888 1.8937 C 0 0 -3.3248 3.7781 1.0889 C 0 0 -2.4996 4.3665 0.1915 O 0 0 -4.4849 4.1287 1.2637 O 0 0 -3.9017 0.6551 -1.6815 C 0 0 -3.9095 2.0718 -2.2625 C 0 0 -4.3061 2.0775 -3.7180 C 0 0 -4.3656 3.3534 -4.1787 O 0 0 -4.5394 1.0961 -4.4071 O 0 0 -4.4759 -1.3697 -0.2240 H 0 0 -4.3062 -0.7789 1.8327 C 0 0 -4.2247 1.3401 0.3152 H 0 0 0.6254 0.8227 -0.0814 H 0 0 4.1518 1.7463 1.0835 H 0 0 2.8889 -3.6744 -1.9287 H 0 0 -0.0045 -1.8480 -1.0593 H 0 0 -3.0248 -3.3982 0.3421 H 0 0 -0.5056 -0.5483 0.4409 H 0 0 -1.5972 1.2918 -0.8879 H 0 0 5.1047 1.9816 -1.3000 H 0 0 5.8131 0.8560 -2.4299 H 0 0 7.1198 -0.2251 -0.5875 H 0 0 6.4108 0.9042 0.5801 H 0 0 7.4581 1.5083 -0.7127 H 0 0 5.2591 -2.9081 -2.2883 H 0 0 5.7845 -1.3816 -2.9928 H 0 0 4.2863 -2.1261 -3.5553 H 0 0 2.9716 -5.4237 0.2551 H 0 0 2.4811 -7.7188 0.5190 H 0 0 0.6587 -7.4190 0.4094 H 0 0 -0.4782 -5.9905 2.1890 H 0 0 -1.5187 -6.3610 0.7918 H 0 0 -1.9727 -5.0953 1.9436 H 0 0 3.5393 3.0000 3.2895 H 0 0 2.5682 4.4715 3.3556 H 0 0 3.5723 4.1579 1.9409 H 0 0 -0.8133 5.9325 2.8621 H 0 0 -2.2828 3.1411 2.8152 H 0 0 -3.4132 1.9793 2.2245 H 0 0 -2.9493 5.0842 -0.3031 H 0 0 -4.8992 0.2188 -1.8238 H 0 0 -3.2057 0.0219 -2.2467 H 0 0 -2.9181 2.5283 -2.1858 H 0 0 -4.6290 2.6884 -1.7124 H 0 0 -4.6202 3.3873 -5.1254 H 0 0 -5.2527 -0.2308 1.8835 H 0 0 -3.6021 -0.3107 2.5282 H 0 0 -4.4919 -1.7973 2.1922 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 151 > 7.02051 > 130.61272 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6421 3.4643 1.7152 C 0 0 -0.1263 2.5073 0.9049 C 0 0 0.8512 1.6922 0.3639 N 0 0 2.1241 2.0270 0.7602 C 0 0 1.9650 3.2120 1.6059 C 0 0 3.2910 1.4186 0.5041 C 0 0 3.3370 0.1067 -0.1746 C 0 0 2.4126 -0.8057 -0.0957 N 0 0 2.9195 -1.9011 -0.7539 C 0 0 4.2330 -1.5493 -1.2697 C 0 0 4.5409 -0.2874 -0.9317 C 0 0 2.3203 -3.1005 -0.8387 C 0 0 1.0431 -3.3713 -0.2760 C 0 0 0.0035 -2.5188 -0.5559 N 0 0 -1.1643 -2.9806 -0.0009 C 0 0 -0.8743 -4.1556 0.6795 C 0 0 0.5262 -4.4124 0.4813 C 0 0 -2.3759 -2.3089 -0.3024 C 0 0 -2.5410 -0.9754 -0.2648 C 0 0 -1.6773 0.0036 0.1586 N 0 0 -2.0175 1.3513 -0.2710 C 0 0 3 0 0 0 -3.5572 1.2068 -0.4832 C 0 0 2 0 0 0 -3.7828 -0.2998 -0.8224 C 0 0 2 0 0 0 -1.4662 2.4049 0.7033 C 0 0 5.7516 0.5357 -1.1915 C 0 0 5.5160 1.5734 -2.2791 C 0 0 5.0644 -2.5011 -2.0622 C 0 0 1.3271 -5.5052 0.9452 C 0 0 0.9171 -6.7546 1.1949 C 0 0 -1.8587 -4.9748 1.4403 C 0 0 3.1102 3.9199 2.2475 C 0 0 0.1529 4.5468 2.5656 C 0 0 0.1519 5.7274 2.2588 O 0 0 -0.2623 4.0418 3.7486 O 0 0 -2.4684 3.3327 1.3547 C 0 0 -2.9993 2.7376 2.6394 C 0 0 -3.9137 3.5760 3.1927 O 0 0 -2.6756 1.6690 3.1359 O 0 0 -4.2230 2.1527 -1.5118 C 0 0 -3.4367 2.5187 -2.7697 C 0 0 -3.1951 1.3613 -3.6989 C 0 0 -4.3445 0.9681 -4.3006 O 0 0 -2.1073 0.8391 -3.8956 O 0 0 -3.7970 -0.4520 -1.9062 H 0 0 -5.0983 -0.8133 -0.2346 C 0 0 -4.0647 1.3805 0.4758 H 0 0 0.6567 0.9200 -0.2550 H 0 0 4.2298 1.8173 0.8718 H 0 0 2.8319 -3.9338 -1.3122 H 0 0 0.0787 -1.6922 -1.1339 H 0 0 -3.1934 -2.9350 -0.6501 H 0 0 -0.7714 -0.2414 0.5364 H 0 0 -1.5290 1.5093 -1.2385 H 0 0 6.5912 -0.1009 -1.4912 H 0 0 6.0763 1.0317 -0.2703 H 0 0 4.7268 2.2789 -1.9999 H 0 0 5.2294 1.0979 -3.2234 H 0 0 6.4312 2.1478 -2.4555 H 0 0 5.3369 -3.3716 -1.4564 H 0 0 5.9925 -2.0456 -2.4190 H 0 0 4.5171 -2.8482 -2.9451 H 0 0 2.3902 -5.3124 1.0802 H 0 0 1.6297 -7.5016 1.5303 H 0 0 -0.1080 -7.0766 1.0595 H 0 0 -1.4238 -5.3432 2.3746 H 0 0 -2.1877 -5.8289 0.8403 H 0 0 -2.7448 -4.3894 1.7072 H 0 0 3.6646 3.2416 2.9046 H 0 0 2.7871 4.7697 2.8561 H 0 0 3.7964 4.3065 1.4866 H 0 0 -0.5877 4.7432 4.3525 H 0 0 -3.3046 3.5433 0.6888 H 0 0 -2.0419 4.3120 1.5722 H 0 0 -4.2756 3.2172 4.0309 H 0 0 -4.4626 3.0960 -1.0082 H 0 0 -5.1946 1.7344 -1.8031 H 0 0 -2.4773 2.9846 -2.5229 H 0 0 -3.9876 3.2804 -3.3364 H 0 0 -4.1984 0.2125 -4.9088 H 0 0 -5.9441 -0.2152 -0.5885 H 0 0 -5.0909 -0.7739 0.8605 H 0 0 -5.2863 -1.8508 -0.5297 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 152 > 7.04625000000001 > 130.63846 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1278 3.4140 1.5744 C 0 0 -0.5184 2.3476 0.7962 C 0 0 0.5505 1.6359 0.2824 N 0 0 1.7729 2.1241 0.6779 C 0 0 1.4718 3.3141 1.4772 C 0 0 3.0033 1.6370 0.4631 C 0 0 3.2088 0.3041 -0.1422 C 0 0 2.3813 -0.6961 -0.0504 N 0 0 3.0264 -1.7627 -0.6319 C 0 0 4.3121 -1.2969 -1.1250 C 0 0 4.4797 0.0007 -0.8269 C 0 0 2.5638 -3.0234 -0.6725 C 0 0 1.3034 -3.4063 -0.1385 C 0 0 0.1893 -2.6900 -0.5000 N 0 0 -0.9423 -3.2499 0.0392 C 0 0 -0.5545 -4.3505 0.7908 C 0 0 0.8732 -4.4589 0.6567 C 0 0 -2.2039 -2.7258 -0.3389 C 0 0 -2.5128 -1.4176 -0.3365 C 0 0 -1.7802 -0.3473 0.1147 N 0 0 -2.2461 0.9478 -0.3538 C 0 0 3 0 0 0 -3.7520 0.6380 -0.6074 C 0 0 2 0 0 0 -3.7873 -0.8803 -0.9704 C 0 0 2 0 0 0 -1.8354 2.0742 0.6048 C 0 0 5.5880 0.9423 -1.1330 C 0 0 6.6252 0.9862 -0.0208 C 0 0 5.2714 -2.1844 -1.8436 C 0 0 1.7702 -5.4293 1.2089 C 0 0 1.4890 -6.6986 1.5271 C 0 0 -1.4743 -5.2344 1.5598 C 0 0 2.5217 4.1760 2.0927 C 0 0 -0.4921 4.4692 2.3751 C 0 0 -0.6477 5.6160 1.9843 O 0 0 -0.8388 4.0190 3.6043 O 0 0 -2.9464 2.8647 1.2604 C 0 0 -3.3722 2.2146 2.5576 C 0 0 -4.4024 2.9100 3.1058 O 0 0 -2.8831 1.2182 3.0684 O 0 0 -4.4761 1.5099 -1.6594 C 0 0 -3.7653 1.7097 -3.0007 C 0 0 -2.8071 2.8758 -3.0207 C 0 0 -3.4170 4.0339 -2.6709 O 0 0 -1.6336 2.8031 -3.3581 O 0 0 -3.7119 -1.0114 -2.0567 H 0 0 -5.0708 -1.5473 -0.4744 C 0 0 -4.3049 0.7468 0.3360 H 0 0 0.4501 0.8175 -0.2986 H 0 0 3.8856 2.1534 0.8246 H 0 0 3.1800 -3.8171 -1.0857 H 0 0 0.1970 -1.8893 -1.1181 H 0 0 -2.9266 -3.4442 -0.7162 H 0 0 -0.8688 -0.4874 0.5312 H 0 0 -1.7518 1.1301 -1.3135 H 0 0 5.1924 1.9488 -1.3098 H 0 0 6.0811 0.6526 -2.0681 H 0 0 7.4219 1.6920 -0.2768 H 0 0 7.0835 0.0030 0.1314 H 0 0 6.1852 1.3058 0.9293 H 0 0 6.1883 -1.6591 -2.1269 H 0 0 4.8204 -2.5763 -2.7613 H 0 0 5.5652 -3.0286 -1.2109 H 0 0 2.8015 -5.1142 1.3598 H 0 0 0.5098 -7.1389 1.3865 H 0 0 2.2665 -7.3414 1.9278 H 0 0 -2.4332 -4.7424 1.7536 H 0 0 -1.0450 -5.4959 2.5319 H 0 0 -1.6751 -6.1536 1.0007 H 0 0 2.0969 5.0071 2.6635 H 0 0 3.1452 3.5946 2.7799 H 0 0 3.1650 4.6079 1.3189 H 0 0 -0.6471 3.0726 3.7809 H 0 0 -3.8151 2.9501 0.6087 H 0 0 -2.6561 3.8952 1.4636 H 0 0 -4.6993 2.5129 3.9522 H 0 0 -4.7169 2.4830 -1.2216 H 0 0 -5.4480 1.0442 -1.8667 H 0 0 -4.5085 1.9071 -3.7832 H 0 0 -3.2252 0.8082 -3.3064 H 0 0 -2.8009 4.7964 -2.7051 H 0 0 -5.9552 -1.0472 -0.8816 H 0 0 -5.1404 -1.5198 0.6189 H 0 0 -5.1184 -2.5959 -0.7856 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 153 > 7.10894000000002 > 130.70115 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4352 2.9172 2.5342 C 0 0 -1.0119 1.7956 1.7703 C 0 0 0.0910 1.2510 1.1329 N 0 0 1.2650 1.9198 1.4006 C 0 0 0.8908 3.0111 2.3038 C 0 0 2.5267 1.6953 1.0052 C 0 0 2.9524 0.5413 0.1857 C 0 0 2.2342 -0.5031 -0.1027 N 0 0 3.0677 -1.3379 -0.8133 C 0 0 4.3586 -0.6848 -0.9473 C 0 0 4.3401 0.5037 -0.3277 C 0 0 2.7567 -2.5606 -1.2732 C 0 0 1.4840 -3.1764 -1.1276 C 0 0 0.3484 -2.4049 -1.1769 N 0 0 -0.7698 -3.1941 -1.1295 C 0 0 -0.3591 -4.5138 -1.0063 C 0 0 1.0758 -4.4996 -1.0232 C 0 0 -2.0368 -2.5968 -1.3136 C 0 0 -2.4838 -1.5171 -0.6536 C 0 0 -1.9193 -0.7640 0.3595 N 0 0 -2.8494 0.2030 0.9184 C 0 0 3 0 0 0 -3.7765 0.4715 -0.3028 C 0 0 2 0 0 0 -3.8539 -0.9252 -0.9787 C 0 0 2 0 0 0 -2.3092 1.4039 1.6930 C 0 0 5.3884 1.5527 -0.2120 C 0 0 6.1787 1.4333 1.0833 C 0 0 5.5060 -1.3001 -1.6764 C 0 0 1.9967 -5.5946 -0.9541 C 0 0 1.7962 -6.8433 -1.3927 C 0 0 -1.2642 -5.6926 -0.9000 C 0 0 1.8685 3.9859 2.8733 C 0 0 -1.0661 3.8192 3.4957 C 0 0 -1.4714 4.9413 3.2445 O 0 0 -1.0759 3.2368 4.7172 O 0 0 -3.4325 2.0695 2.4881 C 0 0 -4.1967 3.1100 1.7046 C 0 0 -3.3988 4.1131 1.2694 O 0 0 -5.4032 3.0716 1.5029 O 0 0 -3.3178 1.5726 -1.2935 C 0 0 -2.0057 1.3521 -2.0498 C 0 0 -1.6710 2.5259 -2.9390 C 0 0 -0.4778 2.3177 -3.5533 O 0 0 -2.3537 3.5253 -3.1053 O 0 0 -4.0015 -0.8275 -2.0610 H 0 0 -4.9907 -1.7759 -0.4048 C 0 0 -4.7703 0.7685 0.0561 H 0 0 0.0420 0.4610 0.5087 H 0 0 3.3167 2.3598 1.3376 H 0 0 3.5187 -3.1517 -1.7745 H 0 0 0.3384 -1.4004 -1.2957 H 0 0 -2.6905 -3.0689 -2.0436 H 0 0 -1.1222 -1.1232 0.8698 H 0 0 -3.4303 -0.3743 1.6534 H 0 0 4.9392 2.5493 -0.2846 H 0 0 6.0843 1.4882 -1.0564 H 0 0 6.6958 0.4691 1.1428 H 0 0 5.5324 1.5262 1.9623 H 0 0 6.9346 2.2239 1.1366 H 0 0 6.4048 -0.6781 -1.6376 H 0 0 5.2555 -1.4506 -2.7318 H 0 0 5.7682 -2.2689 -1.2378 H 0 0 2.9777 -5.3861 -0.5300 H 0 0 2.5841 -7.5840 -1.2971 H 0 0 0.8759 -7.1595 -1.8686 H 0 0 -0.8821 -6.4175 -0.1744 H 0 0 -1.3647 -6.1833 -1.8733 H 0 0 -2.2648 -5.3994 -0.5654 H 0 0 2.6411 3.4669 3.4503 H 0 0 1.3965 4.7101 3.5440 H 0 0 2.3526 4.5555 2.0729 H 0 0 -1.4718 3.8212 5.3984 H 0 0 -3.1087 2.5125 3.4281 H 0 0 -4.1575 1.3089 2.8074 H 0 0 -3.9015 4.7891 0.7669 H 0 0 -3.2609 2.5306 -0.7700 H 0 0 -4.1189 1.7006 -2.0349 H 0 0 -2.0769 0.4686 -2.6916 H 0 0 -1.1763 1.2291 -1.3507 H 0 0 -0.2363 3.0647 -4.1412 H 0 0 -5.9560 -1.2855 -0.5689 H 0 0 -4.8790 -1.9477 0.6709 H 0 0 -5.0294 -2.7554 -0.8938 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 154 > 7.14412000000002 > 130.73633 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2901 3.4282 1.5826 C 0 0 -0.4190 2.3905 0.8205 C 0 0 0.6060 1.6506 0.2599 N 0 0 1.8573 2.0946 0.6143 C 0 0 1.6256 3.2852 1.4351 C 0 0 3.0617 1.5702 0.3476 C 0 0 3.1972 0.2419 -0.2863 C 0 0 2.3457 -0.7353 -0.1683 N 0 0 2.9287 -1.8095 -0.7995 C 0 0 4.2017 -1.3722 -1.3487 C 0 0 4.4226 -0.0856 -1.0382 C 0 0 2.4257 -3.0545 -0.8389 C 0 0 1.1803 -3.4079 -0.2517 C 0 0 0.0732 -2.6534 -0.5513 N 0 0 -1.0492 -3.1875 0.0318 C 0 0 -0.6610 -4.3113 0.7482 C 0 0 0.7554 -4.4593 0.5480 C 0 0 -2.3103 -2.6202 -0.2809 C 0 0 -2.5789 -1.3036 -0.2490 C 0 0 -1.7944 -0.2616 0.1802 N 0 0 -2.2299 1.0505 -0.2695 C 0 0 3 0 0 0 -3.7527 0.7965 -0.4750 C 0 0 2 0 0 0 -3.8608 -0.7214 -0.8251 C 0 0 2 0 0 0 -1.7499 2.1586 0.6785 C 0 0 5.5407 0.8302 -1.3851 C 0 0 6.6334 0.8234 -0.3269 C 0 0 5.0966 -2.2740 -2.1297 C 0 0 1.6481 -5.4633 1.0446 C 0 0 1.3449 -6.7256 1.3695 C 0 0 -1.5716 -5.1807 1.5440 C 0 0 2.7258 4.1058 2.0188 C 0 0 -0.2650 4.4944 2.4152 C 0 0 -0.4032 5.6482 2.0385 O 0 0 -0.5735 4.0449 3.6547 O 0 0 -2.8100 2.9778 1.3815 C 0 0 -3.2052 2.3320 2.6905 C 0 0 -4.1897 3.0566 3.2832 O 0 0 -2.7291 1.3164 3.1752 O 0 0 -4.4731 1.6940 -1.5076 C 0 0 -3.8215 1.8313 -2.8868 C 0 0 -2.7507 2.8913 -2.9732 C 0 0 -3.1795 4.0856 -2.5007 O 0 0 -1.6426 2.7147 -3.4609 O 0 0 -3.8440 -0.8642 -1.9120 H 0 0 -5.1426 -1.3359 -0.2612 C 0 0 -4.2715 0.9325 0.4842 H 0 0 0.4573 0.8411 -0.3232 H 0 0 3.9744 2.0511 0.6808 H 0 0 2.9957 -3.8596 -1.2946 H 0 0 0.0772 -1.8443 -1.1584 H 0 0 -3.0707 -3.3107 -0.6353 H 0 0 -0.8699 -0.4354 0.5527 H 0 0 -1.7600 1.2183 -1.2436 H 0 0 5.1660 1.8508 -1.5235 H 0 0 5.9764 0.5444 -2.3494 H 0 0 7.4395 1.5061 -0.6139 H 0 0 7.0650 -0.1766 -0.2110 H 0 0 6.2530 1.1439 0.6483 H 0 0 6.0139 -1.7706 -2.4492 H 0 0 4.5889 -2.6351 -3.0301 H 0 0 5.3951 -3.1387 -1.5277 H 0 0 2.6957 -5.1827 1.1423 H 0 0 0.3466 -7.1353 1.2801 H 0 0 2.1231 -7.3951 1.7229 H 0 0 -2.5102 -4.6685 1.7801 H 0 0 -1.1113 -5.4626 2.4960 H 0 0 -1.8157 -6.0887 0.9839 H 0 0 2.3497 4.9439 2.6132 H 0 0 3.3551 3.4971 2.6766 H 0 0 3.3536 4.5256 1.2255 H 0 0 -0.4022 3.0921 3.8167 H 0 0 -3.7000 3.0950 0.7640 H 0 0 -2.4797 3.9973 1.5796 H 0 0 -4.4661 2.6634 4.1383 H 0 0 -4.6342 2.6868 -1.0777 H 0 0 -5.4798 1.2834 -1.6585 H 0 0 -4.5857 2.1053 -3.6245 H 0 0 -3.3937 0.8805 -3.2187 H 0 0 -2.4889 4.7780 -2.5773 H 0 0 -6.0258 -0.8045 -0.6300 H 0 0 -5.1575 -1.2972 0.8339 H 0 0 -5.2446 -2.3844 -0.5599 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 155 > 7.14654000000002 > 130.73875 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3445 2.7987 2.7871 C 0 0 -0.8728 1.7864 1.8558 C 0 0 0.2733 1.1867 1.3586 N 0 0 1.4356 1.7079 1.8836 C 0 0 1.0043 2.7743 2.7921 C 0 0 2.7227 1.3766 1.7031 C 0 0 3.1886 0.2322 0.8915 C 0 0 2.4433 -0.7159 0.4069 N 0 0 3.3141 -1.6014 -0.1881 C 0 0 4.6636 -1.0857 -0.0327 C 0 0 4.6386 0.0784 0.6327 C 0 0 2.9785 -2.7618 -0.7753 C 0 0 1.6435 -3.2282 -0.9175 C 0 0 0.6390 -2.3240 -1.1613 N 0 0 -0.5500 -2.9705 -1.3656 C 0 0 -0.3287 -4.3328 -1.2250 C 0 0 1.0729 -4.4935 -0.9567 C 0 0 -1.6753 -2.2105 -1.7537 C 0 0 -2.1361 -1.1382 -1.0910 C 0 0 -1.7211 -0.5462 0.0865 N 0 0 -2.6572 0.4594 0.5589 C 0 0 3 0 0 0 -3.2652 0.9565 -0.7907 C 0 0 2 0 0 0 -3.3465 -0.3650 -1.6088 C 0 0 2 0 0 0 -2.1662 1.5201 1.5430 C 0 0 5.7439 0.9815 1.0541 C 0 0 5.8432 2.2170 0.1714 C 0 0 5.8619 -1.7915 -0.5744 C 0 0 1.8265 -5.6939 -0.7505 C 0 0 1.5695 -6.9035 -1.2627 C 0 0 -1.3686 -5.3925 -1.3473 C 0 0 1.9480 3.6243 3.5776 C 0 0 -1.0592 3.7401 3.6467 C 0 0 -1.3695 4.8773 3.3352 O 0 0 -1.2808 3.1683 4.8527 O 0 0 -3.3530 2.2162 2.2056 C 0 0 -3.9375 3.3354 1.3761 C 0 0 -3.0103 4.2555 1.0232 O 0 0 -5.1223 3.4252 1.0825 O 0 0 -2.3856 2.0100 -1.5178 C 0 0 -3.1852 2.9040 -2.4677 C 0 0 -3.5896 2.2039 -3.7355 C 0 0 -4.9282 1.9957 -3.7747 O 0 0 -2.8161 1.8490 -4.6135 O 0 0 -3.2479 -0.1808 -2.6827 H 0 0 -4.6591 -1.1114 -1.3603 C 0 0 -4.2641 1.3733 -0.6185 H 0 0 0.2641 0.4489 0.6716 H 0 0 3.4940 1.9350 2.2222 H 0 0 3.7587 -3.4149 -1.1575 H 0 0 0.7691 -1.3233 -1.2322 H 0 0 -2.2042 -2.5452 -2.6431 H 0 0 -1.0865 -1.0401 0.7017 H 0 0 -3.4332 -0.1081 1.0929 H 0 0 6.7035 0.4537 1.0237 H 0 0 5.6142 1.2791 2.1003 H 0 0 4.9286 2.8172 0.2110 H 0 0 6.0247 1.9421 -0.8732 H 0 0 6.6736 2.8494 0.5018 H 0 0 5.9859 -2.7662 -0.0908 H 0 0 6.7856 -1.2278 -0.4172 H 0 0 5.7626 -1.9474 -1.6540 H 0 0 2.7220 -5.6126 -0.1367 H 0 0 2.2292 -7.7364 -1.0411 H 0 0 0.7300 -7.0997 -1.9181 H 0 0 -2.3755 -4.9823 -1.2175 H 0 0 -1.2349 -6.1634 -0.5821 H 0 0 -1.3211 -5.8605 -2.3355 H 0 0 2.5518 3.0083 4.2523 H 0 0 1.4306 4.3666 4.1927 H 0 0 2.6196 4.1723 2.9083 H 0 0 -1.7446 3.7770 5.4665 H 0 0 -3.1437 2.5986 3.2029 H 0 0 -4.1535 1.4840 2.3758 H 0 0 -3.4004 4.9857 0.4972 H 0 0 -1.5646 1.5251 -2.0602 H 0 0 -1.9139 2.6766 -0.7909 H 0 0 -2.5771 3.7668 -2.7655 H 0 0 -4.0679 3.3169 -1.9661 H 0 0 -5.2012 1.5284 -4.5928 H 0 0 -5.5119 -0.4938 -1.6612 H 0 0 -4.7928 -1.3808 -0.3075 H 0 0 -4.6975 -2.0367 -1.9455 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 156 > 7.17964000000001 > 130.77185 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3542 2.7451 2.8203 C 0 0 -0.8789 1.7370 1.8825 C 0 0 0.2697 1.1626 1.3617 N 0 0 1.4306 1.6958 1.8776 C 0 0 0.9947 2.7426 2.8064 C 0 0 2.7204 1.3885 1.6744 C 0 0 3.1931 0.2635 0.8399 C 0 0 2.4568 -0.6909 0.3540 N 0 0 3.3330 -1.5528 -0.2671 C 0 0 4.6756 -1.0153 -0.1265 C 0 0 4.6412 0.1385 0.5561 C 0 0 3.0077 -2.7110 -0.8644 C 0 0 1.6786 -3.1980 -0.9898 C 0 0 0.6566 -2.3080 -1.2127 N 0 0 -0.5254 -2.9718 -1.4021 C 0 0 -0.2808 -4.3312 -1.2734 C 0 0 1.1272 -4.4717 -1.0285 C 0 0 -1.6683 -2.2264 -1.7665 C 0 0 -2.1366 -1.1693 -1.0849 C 0 0 -1.7139 -0.5849 0.0937 N 0 0 -2.6597 0.3986 0.5925 C 0 0 3 0 0 0 -3.2958 0.9029 -0.7414 C 0 0 2 0 0 0 -3.3663 -0.4092 -1.5761 C 0 0 2 0 0 0 -2.1721 1.4542 1.5835 C 0 0 5.7375 1.0547 0.9726 C 0 0 5.8017 2.3040 0.1063 C 0 0 5.8769 -1.6917 -0.6984 C 0 0 1.9026 -5.6615 -0.8417 C 0 0 1.6564 -6.8717 -1.3579 C 0 0 -1.3060 -5.4061 -1.3852 C 0 0 1.9353 3.5974 3.5903 C 0 0 -1.0723 3.6628 3.7024 C 0 0 -1.4053 4.7990 3.4111 O 0 0 -1.2685 3.0709 4.9031 O 0 0 -3.3605 2.1232 2.2708 C 0 0 -3.9716 3.2456 1.4652 C 0 0 -3.0611 4.1803 1.1074 O 0 0 -5.1623 3.3257 1.1935 O 0 0 -2.4451 1.9792 -1.4690 C 0 0 -3.2770 2.8853 -2.3791 C 0 0 -3.7989 2.1954 -3.6086 C 0 0 -2.8024 1.9533 -4.4950 O 0 0 -4.9681 1.8891 -3.7924 O 0 0 -3.2845 -0.2087 -2.6487 H 0 0 -4.6632 -1.1802 -1.3207 C 0 0 -4.2988 1.3004 -0.5489 H 0 0 0.2630 0.4341 0.6647 H 0 0 3.4897 1.9527 2.1901 H 0 0 3.7922 -3.3458 -1.2680 H 0 0 0.7700 -1.3050 -1.2785 H 0 0 -2.2042 -2.5600 -2.6520 H 0 0 -1.0631 -1.0766 0.6936 H 0 0 -3.4183 -0.1889 1.1300 H 0 0 6.7053 0.5442 0.9195 H 0 0 5.6196 1.3352 2.0250 H 0 0 4.8779 2.8879 0.1689 H 0 0 5.9712 2.0470 -0.9450 H 0 0 6.6263 2.9460 0.4327 H 0 0 6.7931 -1.1143 -0.5474 H 0 0 5.7624 -1.8327 -1.7785 H 0 0 6.0258 -2.6714 -0.2325 H 0 0 2.8062 -5.5701 -0.2412 H 0 0 2.3318 -7.6960 -1.1521 H 0 0 0.8098 -7.0764 -2.0015 H 0 0 -1.1478 -6.1794 -0.6271 H 0 0 -1.2673 -5.8675 -2.3768 H 0 0 -2.3169 -5.0122 -1.2365 H 0 0 2.5579 2.9826 4.2487 H 0 0 1.4145 4.3233 4.2220 H 0 0 2.5890 4.1647 2.9193 H 0 0 -1.7342 3.6632 5.5312 H 0 0 -3.1440 2.4943 3.2708 H 0 0 -4.1482 1.3770 2.4402 H 0 0 -3.4689 4.9125 0.5978 H 0 0 -1.6347 1.5125 -2.0423 H 0 0 -1.9588 2.6353 -0.7422 H 0 0 -2.6744 3.7407 -2.7082 H 0 0 -4.1277 3.3081 -1.8321 H 0 0 -3.1327 1.5012 -5.3004 H 0 0 -5.5297 -0.5728 -1.6029 H 0 0 -4.7788 -1.4650 -0.2698 H 0 0 -4.6940 -2.0987 -1.9168 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 157 > 7.1849 > 130.77711 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6083 3.4341 1.4647 C 0 0 -0.0174 2.4067 0.6208 C 0 0 1.0428 1.5854 0.2811 N 0 0 2.2345 1.9670 0.8485 C 0 0 1.9349 3.2018 1.5766 C 0 0 3.4316 1.3644 0.8145 C 0 0 3.5972 0.0196 0.2229 C 0 0 2.6808 -0.9044 0.1972 N 0 0 3.2978 -2.0205 -0.3174 C 0 0 4.6741 -1.6707 -0.6314 C 0 0 4.9114 -0.3893 -0.3106 C 0 0 2.7339 -3.2334 -0.4429 C 0 0 1.3857 -3.5065 -0.0847 C 0 0 0.3935 -2.6953 -0.5778 N 0 0 -0.8423 -3.1553 -0.1947 C 0 0 -0.6506 -4.2894 0.5828 C 0 0 0.7673 -4.5218 0.6307 C 0 0 -1.9986 -2.5187 -0.7119 C 0 0 -2.1916 -1.1883 -0.7305 C 0 0 -1.4177 -0.1879 -0.2021 N 0 0 -1.6697 1.1279 -0.7533 C 0 0 3 0 0 0 -3.1378 0.9812 -1.2653 C 0 0 2 0 0 0 -3.3534 -0.5505 -1.4777 C 0 0 2 0 0 0 -1.3120 2.2406 0.2439 C 0 0 6.1407 0.4409 -0.4143 C 0 0 6.0747 1.4192 -1.5779 C 0 0 5.6314 -2.6434 -1.2337 C 0 0 1.4986 -5.5694 1.2781 C 0 0 1.0705 -6.8110 1.5366 C 0 0 -1.7341 -5.0915 1.2167 C 0 0 2.9641 3.9884 2.3154 C 0 0 -0.0059 4.5944 2.1032 C 0 0 -0.0614 5.7099 1.6128 O 0 0 -0.4773 4.2462 3.3211 O 0 0 -2.4412 3.1375 0.7057 C 0 0 -3.2665 2.5006 1.8013 C 0 0 -2.5038 1.8969 2.7438 O 0 0 -4.4874 2.5656 1.8627 O 0 0 -3.3437 1.8101 -2.5517 C 0 0 -4.7865 1.8862 -3.0418 C 0 0 -5.6815 2.6290 -2.0850 C 0 0 -5.3918 3.9531 -2.0689 O 0 0 -6.5601 2.1147 -1.4083 O 0 0 -3.2737 -0.8013 -2.5431 H 0 0 -4.7105 -1.0118 -0.9405 C 0 0 -3.8456 1.3171 -0.5028 H 0 0 0.9511 0.7641 -0.2971 H 0 0 4.2979 1.8019 1.2977 H 0 0 3.3261 -4.0766 -0.7879 H 0 0 0.5497 -1.8956 -1.1773 H 0 0 -2.7422 -3.1691 -1.1651 H 0 0 -0.5749 -0.4121 0.3109 H 0 0 -1.0179 1.2526 -1.6303 H 0 0 7.0235 -0.1952 -0.5416 H 0 0 6.3080 0.9872 0.5204 H 0 0 5.2433 2.1227 -1.4673 H 0 0 5.9508 0.8924 -2.5301 H 0 0 7.0004 2.0011 -1.6330 H 0 0 5.8116 -3.4802 -0.5507 H 0 0 6.6002 -2.1890 -1.4591 H 0 0 5.2365 -3.0402 -2.1750 H 0 0 2.5247 -5.3462 1.5662 H 0 0 1.7311 -7.5209 2.0240 H 0 0 0.0838 -7.1632 1.2635 H 0 0 -1.4553 -5.3944 2.2306 H 0 0 -1.9424 -5.9867 0.6227 H 0 0 -2.6627 -4.5170 1.2969 H 0 0 3.4225 3.3807 3.1025 H 0 0 2.5438 4.8778 2.7942 H 0 0 3.7510 4.3269 1.6332 H 0 0 -0.8917 5.0050 3.7844 H 0 0 -3.0984 3.3834 -0.1334 H 0 0 -2.1121 4.1081 1.0711 H 0 0 -3.0483 1.5096 3.4619 H 0 0 -2.7287 1.3864 -3.3562 H 0 0 -2.9696 2.8283 -2.3897 H 0 0 -5.2027 0.8899 -3.2178 H 0 0 -4.8287 2.4037 -4.0079 H 0 0 -5.9700 4.4455 -1.4480 H 0 0 -5.5331 -0.4861 -1.4314 H 0 0 -4.7957 -0.8349 0.1377 H 0 0 -4.8630 -2.0821 -1.1149 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 158 > 7.2604 > 130.85261 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2212 2.7839 2.7950 C 0 0 -0.8226 1.7523 1.9308 C 0 0 0.2747 1.2010 1.2884 N 0 0 1.4717 1.7731 1.6613 C 0 0 1.1167 2.8179 2.6256 C 0 0 2.7380 1.5004 1.3129 C 0 0 3.1448 0.3782 0.4416 C 0 0 2.3948 -0.6175 0.0752 N 0 0 3.2157 -1.4492 -0.6539 C 0 0 4.5362 -0.8478 -0.7102 C 0 0 4.5455 0.3075 -0.0293 C 0 0 2.8603 -2.6261 -1.1949 C 0 0 1.5493 -3.1685 -1.1260 C 0 0 0.4780 -2.3116 -1.2241 N 0 0 -0.6978 -3.0090 -1.2897 C 0 0 -0.3969 -4.3572 -1.1924 C 0 0 1.0311 -4.4549 -1.0713 C 0 0 -1.8874 -2.2939 -1.5461 C 0 0 -2.3082 -1.2363 -0.8345 C 0 0 -1.7961 -0.6342 0.2995 N 0 0 -2.6990 0.3631 0.8497 C 0 0 3 0 0 0 -3.4255 0.8452 -0.4458 C 0 0 2 0 0 0 -3.5738 -0.4847 -1.2368 C 0 0 2 0 0 0 -2.1334 1.4353 1.7788 C 0 0 5.6303 1.3037 0.1778 C 0 0 6.3687 1.0811 1.4899 C 0 0 5.6795 -1.4751 -1.4349 C 0 0 1.7634 -5.6824 -0.9734 C 0 0 2.9587 -5.8662 -0.3982 C 0 0 -1.3686 -5.4856 -1.2331 C 0 0 2.1170 3.7080 3.2878 C 0 0 -0.8567 3.6920 3.7474 C 0 0 -1.2415 4.8202 3.4912 O 0 0 -0.9090 3.1034 4.9644 O 0 0 -3.2561 2.0819 2.5879 C 0 0 -3.9918 3.1661 1.8356 C 0 0 -3.1648 4.1564 1.4268 O 0 0 -5.2001 3.1710 1.6409 O 0 0 -2.6110 1.9044 -1.2376 C 0 0 -3.4195 2.6133 -2.3274 C 0 0 -3.4516 1.8852 -3.6442 C 0 0 -2.2099 1.7643 -4.1740 O 0 0 -4.4683 1.4783 -4.1885 O 0 0 -3.5883 -0.3147 -2.3159 H 0 0 -4.8442 -1.2453 -0.8494 C 0 0 -4.4070 1.2625 -0.1955 H 0 0 0.2080 0.4628 0.6050 H 0 0 3.5456 2.0924 1.7296 H 0 0 3.6038 -3.2256 -1.7130 H 0 0 0.5531 -1.3070 -1.3150 H 0 0 -2.4917 -2.6408 -2.3810 H 0 0 -1.0869 -1.1040 0.8484 H 0 0 -3.4169 -0.2111 1.4521 H 0 0 5.2241 2.3208 0.1460 H 0 0 6.3522 1.2551 -0.6453 H 0 0 6.8370 0.0911 1.5157 H 0 0 5.6983 1.1610 2.3517 H 0 0 7.1586 1.8296 1.6089 H 0 0 5.8897 -2.4737 -1.0371 H 0 0 6.6008 -0.8932 -1.3403 H 0 0 5.4555 -1.5645 -2.5030 H 0 0 1.2829 -6.5704 -1.3805 H 0 0 3.4022 -6.8569 -0.3753 H 0 0 3.5141 -5.0644 0.0745 H 0 0 -2.3997 -5.1347 -1.1245 H 0 0 -1.1727 -6.1909 -0.4192 H 0 0 -1.2889 -6.0202 -2.1852 H 0 0 2.8322 3.1181 3.8707 H 0 0 1.6536 4.4241 3.9733 H 0 0 2.6688 4.2881 2.5403 H 0 0 -1.3177 3.6888 5.6376 H 0 0 -2.9389 2.4848 3.5478 H 0 0 -3.9934 1.3170 2.8656 H 0 0 -3.6459 4.8635 0.9468 H 0 0 -1.7000 1.4593 -1.6549 H 0 0 -2.2759 2.6860 -0.5503 H 0 0 -2.9861 3.6018 -2.5252 H 0 0 -4.4494 2.7904 -1.9972 H 0 0 -2.2256 1.3043 -5.0402 H 0 0 -5.7312 -0.6406 -1.0650 H 0 0 -4.8661 -1.5083 0.2133 H 0 0 -4.9300 -2.1759 -1.4209 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 159 > 7.29187000000002 > 130.88408 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1285 2.7837 2.7166 C 0 0 -0.7190 1.7522 1.8449 C 0 0 0.3896 1.1732 1.2472 N 0 0 1.5846 1.7113 1.6725 C 0 0 1.2164 2.7751 2.6106 C 0 0 2.8568 1.3977 1.3857 C 0 0 3.2683 0.2577 0.5403 C 0 0 2.5057 -0.7173 0.1444 N 0 0 3.3344 -1.5779 -0.5412 C 0 0 4.6747 -1.0192 -0.5352 C 0 0 4.6872 0.1408 0.1368 C 0 0 2.9709 -2.7464 -1.0943 C 0 0 1.6430 -3.2509 -1.0837 C 0 0 0.6017 -2.3675 -1.2484 N 0 0 -0.5893 -3.0345 -1.3480 C 0 0 -0.3289 -4.3888 -1.2188 C 0 0 1.0887 -4.5220 -1.0324 C 0 0 -1.7543 -2.2960 -1.6495 C 0 0 -2.1744 -1.2248 -0.9580 C 0 0 -1.6708 -0.6174 0.1767 N 0 0 -2.5827 0.3717 0.7249 C 0 0 3 0 0 0 -3.3154 0.8498 -0.5685 C 0 0 2 0 0 0 -3.4377 -0.4761 -1.3748 C 0 0 2 0 0 0 -2.0286 1.4463 1.6605 C 0 0 5.7923 1.1041 0.3876 C 0 0 6.4752 0.8564 1.7246 C 0 0 5.8330 -1.6891 -1.1953 C 0 0 1.7830 -5.7652 -0.8760 C 0 0 2.9403 -5.9670 -0.2331 C 0 0 -1.3283 -5.4920 -1.2798 C 0 0 2.2120 3.6435 3.3070 C 0 0 -0.7784 3.7365 3.6139 C 0 0 -1.0438 3.5184 4.7847 O 0 0 -0.9906 4.9035 2.9666 O 0 0 -3.1639 2.0950 2.4499 C 0 0 -3.9193 3.1509 1.6786 C 0 0 -3.1055 4.1120 1.1852 O 0 0 -5.1355 3.1618 1.5418 O 0 0 -2.5278 1.9210 -1.3706 C 0 0 -3.4285 2.7958 -2.2447 C 0 0 -3.9460 2.0796 -3.4611 C 0 0 -5.2699 1.8137 -3.3466 O 0 0 -3.2640 1.7567 -4.4233 O 0 0 -3.4313 -0.2940 -2.4535 H 0 0 -4.7101 -1.2473 -1.0167 C 0 0 -4.3053 1.2438 -0.3121 H 0 0 0.3335 0.4256 0.5730 H 0 0 3.6624 1.9667 1.8370 H 0 0 3.7211 -3.3715 -1.5711 H 0 0 0.7082 -1.3664 -1.3472 H 0 0 -2.3503 -2.6472 -2.4885 H 0 0 -0.9765 -1.0960 0.7373 H 0 0 -3.2985 -0.2093 1.3243 H 0 0 5.4181 2.1329 0.3445 H 0 0 6.5416 1.0364 -0.4096 H 0 0 6.9160 -0.1458 1.7630 H 0 0 5.7744 0.9504 2.5604 H 0 0 7.2796 1.5831 1.8770 H 0 0 5.9917 -2.6881 -0.7751 H 0 0 6.7657 -1.1333 -1.0618 H 0 0 5.6598 -1.7867 -2.2722 H 0 0 1.3029 -6.6480 -1.2942 H 0 0 3.3586 -6.9665 -0.1711 H 0 0 3.4880 -5.1706 0.2567 H 0 0 -2.3542 -5.1121 -1.2413 H 0 0 -1.1984 -6.1772 -0.4360 H 0 0 -1.2106 -6.0579 -2.2093 H 0 0 2.8859 3.0399 3.9242 H 0 0 1.7400 4.3771 3.9675 H 0 0 2.8101 4.2020 2.5791 H 0 0 -1.4106 5.5732 3.5473 H 0 0 -2.8562 2.5213 3.4021 H 0 0 -3.8879 1.3215 2.7390 H 0 0 -3.6059 4.8003 0.6972 H 0 0 -1.7487 1.4529 -1.9850 H 0 0 -2.0076 2.5991 -0.6887 H 0 0 -2.8641 3.6640 -2.6067 H 0 0 -4.2639 3.2023 -1.6630 H 0 0 -5.6148 1.3325 -4.1287 H 0 0 -5.5970 -0.6472 -1.2461 H 0 0 -4.7497 -1.5163 0.0437 H 0 0 -4.7790 -2.1747 -1.5955 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 160 > 7.36765 > 130.95986 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4061 2.9658 2.4343 C 0 0 -0.9758 1.7950 1.7419 C 0 0 0.1180 1.2632 1.0765 N 0 0 1.2863 1.9585 1.2957 C 0 0 0.9117 3.0762 2.1654 C 0 0 2.5442 1.7413 0.8842 C 0 0 2.9814 0.5638 0.1054 C 0 0 2.2820 -0.5070 -0.1256 N 0 0 3.1247 -1.3574 -0.8070 C 0 0 4.3996 -0.6855 -0.9874 C 0 0 4.3617 0.5323 -0.4278 C 0 0 2.8304 -2.6055 -1.2060 C 0 0 1.5640 -3.2225 -1.0209 C 0 0 0.4259 -2.4638 -1.1418 N 0 0 -0.6888 -3.2492 -1.0260 C 0 0 -0.2752 -4.5531 -0.7971 C 0 0 1.1607 -4.5347 -0.8128 C 0 0 -1.9529 -2.6600 -1.2459 C 0 0 -2.4090 -1.5772 -0.5973 C 0 0 -1.8536 -0.8245 0.4213 N 0 0 -2.7920 0.1316 0.9831 C 0 0 3 0 0 0 -3.7184 0.3995 -0.2405 C 0 0 2 0 0 0 -3.7767 -0.9890 -0.9340 C 0 0 2 0 0 0 -2.2556 1.3415 1.7492 C 0 0 5.3868 1.6093 -0.3803 C 0 0 6.2080 1.5622 0.8998 C 0 0 5.5509 -1.3122 -1.7003 C 0 0 2.0855 -5.6161 -0.6486 C 0 0 1.8877 -6.9001 -0.9708 C 0 0 -1.1777 -5.7200 -0.5910 C 0 0 1.8791 4.1076 2.6467 C 0 0 -1.0497 3.9519 3.2997 C 0 0 -1.1900 3.8333 4.5059 O 0 0 -1.4087 5.0326 2.5719 O 0 0 -3.3443 1.9243 2.6489 C 0 0 -4.3356 2.8053 1.9293 C 0 0 -3.7536 3.9122 1.4143 O 0 0 -5.5323 2.5665 1.8387 O 0 0 -3.2720 1.5261 -1.2073 C 0 0 -1.9844 1.3113 -2.0068 C 0 0 -1.6334 2.5244 -2.8345 C 0 0 -0.4309 2.3428 -3.4389 O 0 0 -2.3136 3.5305 -2.9673 O 0 0 -3.9107 -0.8805 -2.0167 H 0 0 -4.9162 -1.8517 -0.3844 C 0 0 -4.7175 0.6760 0.1177 H 0 0 0.0734 0.4352 0.5032 H 0 0 3.3274 2.4322 1.1768 H 0 0 3.5953 -3.2111 -1.6849 H 0 0 0.4126 -1.4717 -1.3392 H 0 0 -2.5917 -3.1397 -1.9837 H 0 0 -1.0553 -1.1793 0.9330 H 0 0 -3.3696 -0.4528 1.7143 H 0 0 4.9125 2.5916 -0.4838 H 0 0 6.0644 1.5254 -1.2377 H 0 0 6.7446 0.6115 0.9897 H 0 0 5.5798 1.6820 1.7883 H 0 0 6.9493 2.3678 0.9012 H 0 0 5.8469 -2.2455 -1.2095 H 0 0 6.4325 -0.6647 -1.7159 H 0 0 5.2868 -1.5326 -2.7399 H 0 0 3.0667 -5.3669 -0.2477 H 0 0 2.6776 -7.6269 -0.8097 H 0 0 0.9673 -7.2616 -1.4124 H 0 0 -0.8001 -6.3731 0.2019 H 0 0 -1.2683 -6.2992 -1.5151 H 0 0 -2.1822 -5.4013 -0.2937 H 0 0 2.6829 3.6421 3.2267 H 0 0 1.4091 4.8562 3.2913 H 0 0 2.3229 4.6424 1.8003 H 0 0 -1.8262 5.7256 3.1265 H 0 0 -2.9652 2.4680 3.5115 H 0 0 -3.9125 1.1036 3.1071 H 0 0 -4.4021 4.4875 0.9554 H 0 0 -3.1910 2.4668 -0.6546 H 0 0 -4.0895 1.6855 -1.9244 H 0 0 -2.0948 0.4676 -2.6951 H 0 0 -1.1438 1.1230 -1.3373 H 0 0 -0.1787 3.1156 -3.9879 H 0 0 -5.8820 -1.3660 -0.5600 H 0 0 -4.8198 -2.0303 0.6918 H 0 0 -4.9417 -2.8276 -0.8814 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 161 > 7.39278000000002 > 130.98499 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7599 3.1536 2.1764 C 0 0 -0.0038 2.2921 1.2630 C 0 0 0.9779 1.5382 0.6486 N 0 0 2.2423 1.7864 1.1189 C 0 0 2.0810 2.8748 2.0844 C 0 0 3.3911 1.1754 0.7960 C 0 0 3.3740 -0.0196 -0.0775 C 0 0 2.4600 -0.9472 -0.0593 N 0 0 2.8735 -1.8923 -0.9704 C 0 0 4.1221 -1.4320 -1.5575 C 0 0 4.4896 -0.2629 -1.0098 C 0 0 2.2490 -3.0553 -1.2258 C 0 0 1.0616 -3.4530 -0.5542 C 0 0 -0.0283 -2.6173 -0.6182 N 0 0 -1.0866 -3.1274 0.0957 C 0 0 -0.7029 -4.3816 0.5517 C 0 0 0.6614 -4.5827 0.1417 C 0 0 -2.3087 -2.4043 0.1757 C 0 0 -2.4096 -1.0639 0.2120 C 0 0 -1.4276 -0.1133 0.2137 N 0 0 -1.8398 1.2500 -0.0750 C 0 0 3 0 0 0 -3.3710 1.0591 -0.3687 C 0 0 2 0 0 0 -3.7386 -0.3393 0.2170 C 0 0 2 0 0 0 -1.3392 2.2054 1.0221 C 0 0 5.6476 0.6289 -1.2777 C 0 0 6.8177 0.3389 -0.3499 C 0 0 4.8521 -2.2024 -2.6053 C 0 0 1.4359 -5.7566 0.4158 C 0 0 2.7700 -5.8594 0.4657 C 0 0 -1.5418 -5.3345 1.3336 C 0 0 3.2274 3.5097 2.7947 C 0 0 0.2637 4.2255 3.0361 C 0 0 -0.0352 5.3442 2.6534 O 0 0 0.1901 3.7860 4.3128 O 0 0 -2.3748 3.0526 1.7236 C 0 0 -2.8638 4.1982 0.8656 C 0 0 -1.8627 4.8094 0.1883 O 0 0 -4.0290 4.5712 0.8248 O 0 0 -3.6145 1.1177 -1.8983 C 0 0 -5.1006 1.1407 -2.2670 C 0 0 -5.3039 1.2703 -3.7568 C 0 0 -6.6301 1.3225 -4.0434 O 0 0 -4.4248 1.3196 -4.6039 O 0 0 -4.4662 -0.8605 -0.4133 H 0 0 -4.3036 -0.2435 1.6340 C 0 0 -3.9897 1.8414 0.0764 H 0 0 0.8006 0.8847 -0.0976 H 0 0 4.3448 1.4855 1.2070 H 0 0 2.6829 -3.7695 -1.9198 H 0 0 -0.0417 -1.7388 -1.1185 H 0 0 -3.2227 -2.9923 0.2160 H 0 0 -0.4622 -0.3775 0.3453 H 0 0 -1.3472 1.5717 -1.0029 H 0 0 5.3482 1.6784 -1.1777 H 0 0 5.9796 0.5157 -2.3160 H 0 0 7.1757 -0.6888 -0.4744 H 0 0 6.5431 0.4775 0.7007 H 0 0 7.6504 1.0140 -0.5719 H 0 0 5.1217 -3.1974 -2.2357 H 0 0 5.7798 -1.7094 -2.9107 H 0 0 4.2318 -2.3193 -3.5001 H 0 0 0.8781 -6.6653 0.6353 H 0 0 3.2300 -6.8148 0.6980 H 0 0 3.4357 -5.0212 0.3004 H 0 0 -2.4613 -4.8654 1.6968 H 0 0 -0.9948 -5.7029 2.2075 H 0 0 -1.8206 -6.1905 0.7108 H 0 0 3.7528 2.7737 3.4121 H 0 0 2.9089 4.3228 3.4539 H 0 0 3.9381 3.9326 2.0769 H 0 0 -0.1413 4.4810 4.9204 H 0 0 -2.0265 3.4696 2.6682 H 0 0 -3.2326 2.4357 2.0055 H 0 0 -2.1896 5.5675 -0.3415 H 0 0 -3.1193 0.2750 -2.3978 H 0 0 -3.1501 2.0300 -2.2961 H 0 0 -5.5856 1.9953 -1.7823 H 0 0 -5.5948 0.2201 -1.9432 H 0 0 -6.7915 1.4039 -5.0076 H 0 0 -5.1960 0.3907 1.6516 H 0 0 -3.5773 0.1666 2.3431 H 0 0 -4.5930 -1.2347 2.0008 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 162 > 7.41523000000001 > 131.00744 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5033 3.4208 1.9133 C 0 0 -0.1063 2.4918 0.9465 C 0 0 0.8258 1.4777 0.8479 N 0 0 1.9949 1.7465 1.5256 C 0 0 1.7374 2.9912 2.2565 C 0 0 3.1650 1.0894 1.5313 C 0 0 3.3715 -0.1304 0.7238 C 0 0 2.4491 -0.9874 0.4062 N 0 0 3.0758 -1.9550 -0.3435 C 0 0 4.4858 -1.6075 -0.4288 C 0 0 4.7242 -0.4685 0.2401 C 0 0 2.4823 -3.0254 -0.9005 C 0 0 1.0937 -3.3399 -0.8044 C 0 0 0.2076 -2.3949 -0.3403 N 0 0 -1.0837 -2.8457 -0.3872 C 0 0 -1.0462 -4.1439 -0.8758 C 0 0 0.3339 -4.4587 -1.1207 C 0 0 -2.1370 -2.0274 0.0940 C 0 0 -2.1960 -0.6856 0.0261 C 0 0 -1.3479 0.2410 -0.5388 N 0 0 -1.8943 1.5850 -0.6762 C 0 0 3 0 0 0 -3.4164 1.3170 -0.3811 C 0 0 2 0 0 0 -3.4220 0.0577 0.5200 C 0 0 2 0 0 0 -1.2546 2.6420 0.2381 C 0 0 5.9714 0.3218 0.4147 C 0 0 6.6895 -0.0264 1.7098 C 0 0 5.4809 -2.4400 -1.1650 C 0 0 0.8069 -5.7138 -1.6222 C 0 0 1.9368 -6.3401 -1.2696 C 0 0 -2.2099 -5.0512 -1.0859 C 0 0 2.6953 3.5679 3.2445 C 0 0 -0.1238 4.5503 2.6030 C 0 0 0.2592 5.7071 2.5458 O 0 0 -1.1513 4.1051 3.3619 O 0 0 -1.9922 3.9770 0.1646 C 0 0 -1.1643 5.1021 -0.4208 C 0 0 -0.3997 4.6941 -1.4623 O 0 0 -1.2284 6.2662 -0.0484 O 0 0 -4.1669 1.1149 -1.7243 C 0 0 -5.6877 1.0131 -1.5871 C 0 0 -6.2035 -0.3913 -1.4128 C 0 0 -5.8291 -1.1921 -2.4394 O 0 0 -6.9111 -0.7604 -0.4861 O 0 0 -4.3292 -0.5333 0.3754 H 0 0 -3.3144 0.4003 2.0070 C 0 0 -3.8961 2.1504 0.1431 H 0 0 0.7384 0.7099 0.2013 H 0 0 4.0115 1.4550 2.1018 H 0 0 3.0928 -3.7151 -1.4765 H 0 0 0.4779 -1.4839 0.0019 H 0 0 -2.9860 -2.5509 0.5294 H 0 0 -0.5690 -0.0639 -1.1085 H 0 0 -1.7505 1.9218 -1.7106 H 0 0 5.7470 1.3944 0.3905 H 0 0 6.6514 0.1465 -0.4268 H 0 0 6.9840 -1.0813 1.7262 H 0 0 6.0584 0.1638 2.5840 H 0 0 7.5968 0.5776 1.8108 H 0 0 5.5051 -3.4591 -0.7638 H 0 0 6.4962 -2.0395 -1.0854 H 0 0 5.2289 -2.4899 -2.2296 H 0 0 0.1593 -6.2362 -2.3238 H 0 0 2.1806 -7.3059 -1.7006 H 0 0 2.6290 -5.9327 -0.5415 H 0 0 -3.1629 -4.5451 -0.9052 H 0 0 -2.1488 -5.9087 -0.4080 H 0 0 -2.2263 -5.4220 -2.1159 H 0 0 2.9501 2.8295 4.0122 H 0 0 2.2885 4.4408 3.7625 H 0 0 3.6172 3.8844 2.7457 H 0 0 -1.5810 4.8337 3.8587 H 0 0 -2.3745 4.2632 1.1473 H 0 0 -2.8660 3.9165 -0.4935 H 0 0 0.1087 5.4372 -1.8513 H 0 0 -3.7581 0.2552 -2.2678 H 0 0 -3.9634 1.9965 -2.3466 H 0 0 -6.1660 1.4091 -2.4912 H 0 0 -6.0453 1.6249 -0.7520 H 0 0 -6.1796 -2.1027 -2.3400 H 0 0 -4.1564 1.0282 2.3167 H 0 0 -2.3902 0.9307 2.2532 H 0 0 -3.3394 -0.5116 2.6136 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 163 > 7.48305999999999 > 131.07527 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4175 2.9113 2.4828 C 0 0 -0.9911 1.7670 1.7511 C 0 0 0.1068 1.2319 1.0971 N 0 0 1.2762 1.9189 1.3356 C 0 0 0.9019 3.0216 2.2247 C 0 0 2.5356 1.7024 0.9285 C 0 0 2.9696 0.5351 0.1328 C 0 0 2.2633 -0.5250 -0.1242 N 0 0 3.1056 -1.3713 -0.8109 C 0 0 4.3884 -0.7078 -0.9650 C 0 0 4.3549 0.5010 -0.3863 C 0 0 2.8062 -2.6098 -1.2355 C 0 0 1.5342 -3.2232 -1.0780 C 0 0 0.4008 -2.4534 -1.1695 N 0 0 -0.7188 -3.2374 -1.0973 C 0 0 -0.3132 -4.5524 -0.9209 C 0 0 1.1226 -4.5407 -0.9270 C 0 0 -1.9791 -2.6372 -1.3098 C 0 0 -2.4340 -1.5599 -0.6514 C 0 0 -1.8830 -0.8166 0.3762 N 0 0 -2.8191 0.1449 0.9338 C 0 0 3 0 0 0 -3.7356 0.4221 -0.2945 C 0 0 2 0 0 0 -3.7974 -0.9639 -0.9925 C 0 0 2 0 0 0 -2.2814 1.3465 1.7113 C 0 0 5.3894 1.5668 -0.3097 C 0 0 6.1981 1.4891 0.9766 C 0 0 5.5434 -1.3327 -1.6737 C 0 0 2.0399 -5.6342 -0.8067 C 0 0 1.8404 -6.8970 -1.2029 C 0 0 -1.2219 -5.7235 -0.7736 C 0 0 1.8747 4.0248 2.7511 C 0 0 -1.0483 3.8422 3.4164 C 0 0 -1.4899 4.9400 3.1219 O 0 0 -1.0089 3.3217 4.6648 O 0 0 -3.3918 1.9755 2.5523 C 0 0 -4.2466 2.9622 1.7944 C 0 0 -3.5305 4.0195 1.3462 O 0 0 -5.4520 2.8412 1.6220 O 0 0 -3.2726 1.5442 -1.2585 C 0 0 -1.9707 1.3319 -2.0271 C 0 0 -1.6342 2.5625 -2.8258 C 0 0 -0.9288 3.4492 -2.0811 O 0 0 -1.9716 2.7561 -3.9847 O 0 0 -3.9241 -0.8511 -2.0755 H 0 0 -4.9428 -1.8245 -0.4522 C 0 0 -4.7348 0.7067 0.0581 H 0 0 0.0599 0.4237 0.4963 H 0 0 3.3210 2.3832 1.2391 H 0 0 3.5719 -3.2108 -1.7185 H 0 0 0.3938 -1.4544 -1.3277 H 0 0 -2.6176 -3.1044 -2.0560 H 0 0 -1.0884 -1.1766 0.8903 H 0 0 -3.4051 -0.4376 1.6598 H 0 0 4.9261 2.5554 -0.4003 H 0 0 6.0741 1.4916 -1.1622 H 0 0 6.7223 0.5307 1.0558 H 0 0 5.5636 1.6019 1.8616 H 0 0 6.9488 2.2857 0.9978 H 0 0 5.8261 -2.2757 -1.1937 H 0 0 6.4302 -0.6921 -1.6685 H 0 0 5.2896 -1.5349 -2.7197 H 0 0 3.0169 -5.4122 -0.3794 H 0 0 2.6238 -7.6366 -1.0709 H 0 0 0.9245 -7.2271 -1.6771 H 0 0 -0.8460 -6.4196 -0.0175 H 0 0 -1.3191 -6.2526 -1.7268 H 0 0 -2.2234 -5.4145 -0.4565 H 0 0 2.6577 3.5325 3.3372 H 0 0 1.4019 4.7666 3.4012 H 0 0 2.3459 4.5726 1.9284 H 0 0 -1.4023 3.9294 5.3267 H 0 0 -3.0411 2.4535 3.4648 H 0 0 -4.0591 1.1876 2.9261 H 0 0 -4.0914 4.6649 0.8655 H 0 0 -3.2084 2.4891 -0.7117 H 0 0 -4.0744 1.6986 -1.9941 H 0 0 -2.0489 0.4964 -2.7308 H 0 0 -1.1259 1.1126 -1.3709 H 0 0 -0.7146 4.2620 -2.5866 H 0 0 -5.9065 -1.3394 -0.6398 H 0 0 -4.8570 -1.9992 0.6255 H 0 0 -4.9639 -2.8021 -0.9458 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 164 > 7.52213 > 131.11434 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2158 2.7591 2.7772 C 0 0 -0.8180 1.7308 1.9104 C 0 0 0.2763 1.2028 1.2418 N 0 0 1.4745 1.7684 1.6210 C 0 0 1.1214 2.7984 2.6021 C 0 0 2.7406 1.5014 1.2673 C 0 0 3.1477 0.3874 0.3859 C 0 0 2.4048 -0.6181 0.0320 N 0 0 3.2269 -1.4430 -0.7040 C 0 0 4.5398 -0.8274 -0.7775 C 0 0 4.5426 0.3325 -0.1044 C 0 0 2.8762 -2.6253 -1.2364 C 0 0 1.5657 -3.1669 -1.1525 C 0 0 0.4988 -2.3113 -1.2953 N 0 0 -0.6805 -3.0049 -1.3223 C 0 0 -0.3856 -4.3491 -1.1681 C 0 0 1.0428 -4.4475 -1.0426 C 0 0 -1.8656 -2.2891 -1.5939 C 0 0 -2.2900 -1.2372 -0.8764 C 0 0 -1.7831 -0.6514 0.2681 N 0 0 -2.6911 0.3318 0.8344 C 0 0 3 0 0 0 -3.4185 0.8343 -0.4541 C 0 0 2 0 0 0 -3.5527 -0.4797 -1.2752 C 0 0 2 0 0 0 -2.1252 1.3872 1.7844 C 0 0 5.6160 1.3457 0.0777 C 0 0 6.3993 1.1252 1.3633 C 0 0 5.6820 -1.4444 -1.5127 C 0 0 1.7702 -5.6710 -0.8834 C 0 0 2.9675 -5.8289 -0.3052 C 0 0 -1.3629 -5.4730 -1.1544 C 0 0 2.1222 3.6864 3.2658 C 0 0 -0.8501 3.6772 3.7202 C 0 0 -1.0403 3.4386 4.9015 O 0 0 -1.1438 4.8401 3.0979 O 0 0 -3.2377 1.9661 2.6551 C 0 0 -4.1017 2.9764 1.9396 C 0 0 -3.3862 4.0295 1.4822 O 0 0 -5.3143 2.8758 1.8092 O 0 0 -2.6145 1.9211 -1.2179 C 0 0 -3.4253 2.6401 -2.2999 C 0 0 -3.4582 1.9312 -3.6270 C 0 0 -2.2139 1.7882 -4.1447 O 0 0 -4.4775 1.5569 -4.1893 O 0 0 -3.5573 -0.2876 -2.3504 H 0 0 -4.8247 -1.2518 -0.9166 C 0 0 -4.4053 1.2364 -0.1996 H 0 0 0.2080 0.4659 0.5568 H 0 0 3.5497 2.0863 1.6915 H 0 0 3.6178 -3.2257 -1.7563 H 0 0 0.5783 -1.3113 -1.4259 H 0 0 -2.4605 -2.6290 -2.4383 H 0 0 -1.0733 -1.1272 0.8111 H 0 0 -3.4098 -0.2562 1.4231 H 0 0 5.1914 2.3558 0.0681 H 0 0 6.3109 1.3169 -0.7694 H 0 0 6.8878 0.1448 1.3649 H 0 0 5.7537 1.1831 2.2455 H 0 0 7.1774 1.8884 1.4654 H 0 0 5.9107 -2.4363 -1.1083 H 0 0 6.5960 -0.8481 -1.4359 H 0 0 5.4451 -1.5473 -2.5768 H 0 0 1.2839 -6.5772 -1.2398 H 0 0 3.4078 -6.8184 -0.2325 H 0 0 3.5287 -5.0061 0.1216 H 0 0 -2.3948 -5.1123 -1.0985 H 0 0 -1.1922 -6.1213 -0.2888 H 0 0 -1.2624 -6.0733 -2.0643 H 0 0 2.8469 3.0940 3.8343 H 0 0 1.6606 4.3893 3.9659 H 0 0 2.6628 4.2804 2.5214 H 0 0 -1.5565 5.4880 3.7078 H 0 0 -2.8947 2.4107 3.5865 H 0 0 -3.8937 1.1518 2.9905 H 0 0 -3.9532 4.6881 1.0275 H 0 0 -1.6930 1.4991 -1.6357 H 0 0 -2.2999 2.6950 -0.5115 H 0 0 -2.9948 3.6321 -2.4852 H 0 0 -4.4552 2.8088 -1.9657 H 0 0 -2.2301 1.3391 -5.0166 H 0 0 -5.7117 -0.6464 -1.1315 H 0 0 -4.8576 -1.5348 0.1406 H 0 0 -4.9005 -2.1718 -1.5065 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 165 > 7.57862 > 131.17083 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3500 2.9854 2.4316 C 0 0 -0.9140 1.8461 1.6906 C 0 0 0.1880 1.3049 1.0487 N 0 0 1.3632 1.9663 1.3333 C 0 0 0.9792 3.0720 2.2167 C 0 0 2.6318 1.7259 0.9692 C 0 0 3.0700 0.5390 0.2060 C 0 0 2.3726 -0.5387 0.0041 N 0 0 3.2190 -1.4095 -0.6468 C 0 0 4.4918 -0.7402 -0.8477 C 0 0 4.4494 0.4954 -0.3276 C 0 0 2.9190 -2.6719 -0.9953 C 0 0 1.6379 -3.2476 -0.7821 C 0 0 0.5300 -2.5017 -1.0970 N 0 0 -0.6126 -3.2242 -0.8868 C 0 0 -0.2488 -4.4831 -0.4340 C 0 0 1.1879 -4.4865 -0.3477 C 0 0 -1.8370 -2.6206 -1.2469 C 0 0 -2.3026 -1.5031 -0.6670 C 0 0 -1.8059 -0.7626 0.3894 N 0 0 -2.7380 0.2595 0.8306 C 0 0 3 0 0 0 -3.4686 0.5828 -0.5062 C 0 0 2 0 0 0 -3.5868 -0.8311 -1.1523 C 0 0 2 0 0 0 -2.2051 1.4341 1.6420 C 0 0 5.4664 1.5807 -0.3166 C 0 0 6.3136 1.5598 0.9470 C 0 0 5.6443 -1.3842 -1.5425 C 0 0 2.0717 -5.5323 0.0718 C 0 0 1.8024 -6.5110 0.9446 C 0 0 -1.1910 -5.5956 -0.1294 C 0 0 1.9477 4.0660 2.7671 C 0 0 -1.0287 3.9595 3.2836 C 0 0 -1.2763 3.7997 4.4670 O 0 0 -1.3048 5.0725 2.5665 O 0 0 -3.3093 2.0446 2.5054 C 0 0 -3.8688 3.3831 2.0767 C 0 0 -3.7611 3.6147 0.7519 O 0 0 -4.4168 4.1607 2.8489 O 0 0 -2.6669 1.5373 -1.4288 C 0 0 -3.5008 2.0388 -2.6066 C 0 0 -2.7236 3.0448 -3.4116 C 0 0 -1.8422 2.4320 -4.2393 O 0 0 -2.8518 4.2575 -3.3239 O 0 0 -3.6003 -0.7690 -2.2457 H 0 0 -4.8400 -1.5754 -0.6890 C 0 0 -4.4539 1.0194 -0.3030 H 0 0 0.1410 0.4958 0.4487 H 0 0 3.4214 2.3906 1.3035 H 0 0 3.6755 -3.3093 -1.4444 H 0 0 0.5549 -1.5586 -1.4620 H 0 0 -2.4086 -3.0907 -2.0425 H 0 0 -1.0699 -1.1364 0.9758 H 0 0 -3.4399 -0.2749 1.4865 H 0 0 4.9813 2.5575 -0.4238 H 0 0 6.1265 1.4894 -1.1871 H 0 0 6.8658 0.6180 1.0361 H 0 0 5.7012 1.6800 1.8464 H 0 0 7.0430 2.3759 0.9252 H 0 0 6.5185 -0.7282 -1.5913 H 0 0 5.3765 -1.6503 -2.5703 H 0 0 5.9533 -2.2932 -1.0156 H 0 0 3.0830 -5.5156 -0.3311 H 0 0 2.5679 -7.2384 1.1959 H 0 0 0.8459 -6.6100 1.4427 H 0 0 -1.3399 -5.6815 0.9515 H 0 0 -0.8116 -6.5479 -0.5123 H 0 0 -2.1706 -5.4297 -0.5897 H 0 0 2.7197 3.5646 3.3605 H 0 0 1.4675 4.8011 3.4200 H 0 0 2.4333 4.6193 1.9566 H 0 0 -1.7524 5.7557 3.1094 H 0 0 -2.9535 2.1285 3.5374 H 0 0 -4.1728 1.3702 2.5644 H 0 0 -4.1511 4.4777 0.4965 H 0 0 -1.7612 1.0452 -1.8058 H 0 0 -2.3120 2.4085 -0.8705 H 0 0 -4.4153 2.5284 -2.2522 H 0 0 -3.8166 1.2274 -3.2702 H 0 0 -1.3208 3.0787 -4.7608 H 0 0 -5.7399 -1.0145 -0.9627 H 0 0 -4.8573 -1.7331 0.3942 H 0 0 -4.9040 -2.5595 -1.1659 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 166 > 7.6037 > 131.19591 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5204 3.1712 2.0972 C 0 0 -0.2236 2.2327 1.2455 C 0 0 0.7782 1.5421 0.5904 N 0 0 2.0440 1.9002 0.9796 C 0 0 1.8521 2.9946 1.9325 C 0 0 3.2178 1.3753 0.5997 C 0 0 3.2482 0.1633 -0.2498 C 0 0 2.4082 -0.8288 -0.1683 N 0 0 2.8495 -1.7632 -1.0771 C 0 0 4.0294 -1.2249 -1.7354 C 0 0 4.3325 -0.0181 -1.2318 C 0 0 2.3052 -2.9768 -1.2726 C 0 0 1.1808 -3.4409 -0.5372 C 0 0 0.0245 -2.7013 -0.5616 N 0 0 -0.9362 -3.2690 0.2416 C 0 0 -0.4177 -4.4664 0.7233 C 0 0 0.9183 -4.5828 0.2036 C 0 0 -2.2075 -2.6455 0.3819 C 0 0 -2.4146 -1.3171 0.3963 C 0 0 -1.5122 -0.2933 0.3206 N 0 0 -2.0459 1.0280 0.0318 C 0 0 3 0 0 0 -3.5702 0.7119 -0.1653 C 0 0 2 0 0 0 -3.7928 -0.6968 0.4694 C 0 0 2 0 0 0 -1.5597 2.0422 1.0806 C 0 0 5.4029 0.9518 -1.5802 C 0 0 6.6392 0.7738 -0.7121 C 0 0 4.7639 -1.9607 -2.8047 C 0 0 1.8850 -5.6212 0.3986 C 0 0 1.6387 -6.9161 0.6320 C 0 0 -1.1294 -5.4142 1.6267 C 0 0 2.9836 3.7339 2.5606 C 0 0 -0.0102 4.2198 2.9649 C 0 0 -0.3903 5.3138 2.5838 O 0 0 -0.0118 3.7897 4.2470 O 0 0 -2.6170 2.8287 1.8192 C 0 0 -3.2259 3.9208 0.9682 C 0 0 -2.3037 4.5870 0.2334 O 0 0 -4.4153 4.2105 0.9779 O 0 0 -3.9377 0.6744 -1.6694 C 0 0 -3.9478 2.0639 -2.3039 C 0 0 -4.3557 1.9809 -3.7493 C 0 0 -3.3117 1.6116 -4.5311 O 0 0 -5.4827 2.1990 -4.1698 O 0 0 -4.5216 -1.2770 -0.1090 H 0 0 -4.2763 -0.6092 1.9168 C 0 0 -4.2330 1.4452 0.3000 H 0 0 0.6112 0.8623 -0.1344 H 0 0 4.1651 1.7693 0.9485 H 0 0 2.7628 -3.6784 -1.9644 H 0 0 -0.0930 -1.8432 -1.0834 H 0 0 -3.0658 -3.3041 0.4927 H 0 0 -0.5231 -0.4798 0.3974 H 0 0 -1.6280 1.3587 -0.9273 H 0 0 5.0299 1.9779 -1.4862 H 0 0 5.6873 0.8382 -2.6327 H 0 0 7.0661 -0.2278 -0.8333 H 0 0 6.4114 0.9194 0.3487 H 0 0 7.4060 1.5021 -0.9951 H 0 0 5.1266 -2.9246 -2.4321 H 0 0 5.6354 -1.4057 -3.1647 H 0 0 4.1113 -2.1422 -3.6652 H 0 0 2.9337 -5.3391 0.3180 H 0 0 2.4632 -7.6122 0.7482 H 0 0 0.6372 -7.3234 0.6952 H 0 0 -0.4571 -5.7987 2.3999 H 0 0 -1.5298 -6.2564 1.0538 H 0 0 -1.9646 -4.9292 2.1422 H 0 0 3.6041 3.0555 3.1551 H 0 0 2.6406 4.5321 3.2259 H 0 0 3.6122 4.1975 1.7929 H 0 0 -0.3648 4.4692 4.8602 H 0 0 -2.2534 3.2873 2.7385 H 0 0 -3.4151 2.1604 2.1542 H 0 0 -2.7075 5.3095 -0.2927 H 0 0 -4.9375 0.2360 -1.7861 H 0 0 -3.2509 0.0150 -2.2157 H 0 0 -2.9743 2.5613 -2.2435 H 0 0 -4.6622 2.7178 -1.7902 H 0 0 -3.5693 1.5443 -5.4753 H 0 0 -5.2161 -0.0504 1.9763 H 0 0 -3.5456 -0.1195 2.5688 H 0 0 -4.4582 -1.6100 2.3242 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 167 > 7.69691 > 131.28912 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7270 3.4921 1.9731 C 0 0 -0.0562 2.6325 1.0727 C 0 0 0.8951 1.7814 0.5433 N 0 0 2.1657 2.0161 1.0068 C 0 0 2.0350 3.1511 1.9221 C 0 0 3.3009 1.3632 0.7181 C 0 0 3.2676 0.1440 -0.1191 C 0 0 2.3067 -0.7345 -0.1258 N 0 0 2.7159 -1.7230 -0.9906 C 0 0 4.0148 -1.3446 -1.5229 C 0 0 4.4161 -0.1821 -0.9843 C 0 0 2.0445 -2.8584 -1.2483 C 0 0 0.8034 -3.1754 -0.6341 C 0 0 -0.2321 -2.2791 -0.7594 N 0 0 -1.3647 -2.7443 -0.1354 C 0 0 -1.0727 -4.0093 0.3568 C 0 0 0.3063 -4.2740 0.0491 C 0 0 -2.5600 -1.9782 -0.1719 C 0 0 -2.6200 -0.6377 -0.0889 C 0 0 -1.6185 0.2780 0.0844 N 0 0 -1.9271 1.6506 -0.2798 C 0 0 3 0 0 0 -3.4611 1.5602 -0.6045 C 0 0 2 0 0 0 -3.9192 0.1203 -0.2306 C 0 0 2 0 0 0 -1.3798 2.6453 0.7603 C 0 0 5.6332 0.6389 -1.2135 C 0 0 6.7348 0.3187 -0.2144 C 0 0 4.7555 -2.1778 -2.5132 C 0 0 1.0078 -5.4766 0.3868 C 0 0 2.3270 -5.6224 0.5657 C 0 0 -2.0101 -4.9178 1.0763 C 0 0 3.1889 3.7342 2.6648 C 0 0 0.2551 4.5512 2.8626 C 0 0 0.4124 5.7452 2.6688 O 0 0 -0.3433 4.0035 3.9431 O 0 0 -2.3359 3.7015 1.2664 C 0 0 -3.1154 3.2012 2.4587 C 0 0 -4.2365 3.9474 2.6309 O 0 0 -2.7890 2.2895 3.2041 O 0 0 -3.7601 1.9362 -2.0798 C 0 0 -3.1274 1.0641 -3.1716 C 0 0 -3.9672 -0.1306 -3.5497 C 0 0 -3.1872 -1.2207 -3.7578 O 0 0 -5.1823 -0.1305 -3.6829 O 0 0 -4.5533 -0.3113 -1.0096 H 0 0 -4.7116 0.0946 1.0777 C 0 0 -4.0419 2.2678 -0.0073 H 0 0 0.7042 1.1077 -0.1814 H 0 0 4.2573 1.6677 1.1261 H 0 0 2.4760 -3.6134 -1.8996 H 0 0 -0.1687 -1.4003 -1.2553 H 0 0 -3.4905 -2.5329 -0.2747 H 0 0 -0.6804 -0.0337 0.2921 H 0 0 -1.3902 1.8895 -1.2066 H 0 0 5.3859 1.7053 -1.1626 H 0 0 6.0140 0.4745 -2.2279 H 0 0 7.0412 -0.7303 -0.2873 H 0 0 6.4132 0.5074 0.8146 H 0 0 7.6137 0.9407 -0.4113 H 0 0 5.7348 -1.7562 -2.7590 H 0 0 4.1887 -2.2603 -3.4465 H 0 0 4.9286 -3.1851 -2.1200 H 0 0 0.4000 -6.3654 0.5465 H 0 0 2.7322 -6.5922 0.8365 H 0 0 3.0298 -4.8033 0.4725 H 0 0 -2.9311 -4.4049 1.3694 H 0 0 -1.5466 -5.3067 1.9887 H 0 0 -2.2811 -5.7634 0.4364 H 0 0 3.6689 2.9737 3.2898 H 0 0 2.8890 4.5544 3.3240 H 0 0 3.9331 4.1318 1.9663 H 0 0 -0.6633 4.6860 4.5706 H 0 0 -3.0178 4.0056 0.4657 H 0 0 -1.8290 4.6233 1.5558 H 0 0 -4.7522 3.6547 3.4123 H 0 0 -3.4041 2.9652 -2.2283 H 0 0 -4.8488 1.9704 -2.2130 H 0 0 -2.1233 0.7330 -2.8916 H 0 0 -3.0207 1.6568 -4.0882 H 0 0 -3.7183 -2.0047 -4.0142 H 0 0 -5.5972 0.7344 1.0061 H 0 0 -4.1123 0.4341 1.9266 H 0 0 -5.0550 -0.9210 1.3036 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 168 > 7.86002999999999 > 131.45224 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5228 3.4276 1.8583 C 0 0 -0.2582 2.5245 1.0001 C 0 0 0.7053 1.6984 0.4537 N 0 0 1.9812 1.9852 0.8708 C 0 0 1.8396 3.1301 1.7721 C 0 0 3.1285 1.3699 0.5504 C 0 0 3.1090 0.1394 -0.2712 C 0 0 2.1852 -0.7771 -0.2266 N 0 0 2.5970 -1.7600 -1.0966 C 0 0 3.8569 -1.3373 -1.6870 C 0 0 4.2322 -0.1522 -1.1807 C 0 0 1.9605 -2.9234 -1.3154 C 0 0 0.7606 -3.2838 -0.6445 C 0 0 -0.3105 -2.4242 -0.7189 N 0 0 -1.3928 -2.9235 -0.0344 C 0 0 -1.0335 -4.1769 0.4423 C 0 0 0.3342 -4.3994 0.0590 C 0 0 -2.6147 -2.1987 -0.0049 C 0 0 -2.7211 -0.8591 0.0368 C 0 0 -1.7467 0.0986 0.1020 N 0 0 -2.1364 1.4487 -0.2675 C 0 0 3 0 0 0 -3.6736 1.2770 -0.5210 C 0 0 2 0 0 0 -4.0558 -0.1530 -0.0350 C 0 0 2 0 0 0 -1.5904 2.4858 0.7315 C 0 0 5.4046 0.7139 -1.4702 C 0 0 6.5582 0.4515 -0.5137 C 0 0 4.5896 -2.1559 -2.6956 C 0 0 1.0873 -5.5821 0.3537 C 0 0 2.4183 -5.6963 0.4452 C 0 0 -1.9022 -5.1135 1.2109 C 0 0 2.9943 3.7658 2.4683 C 0 0 0.0422 4.4872 2.7421 C 0 0 0.1140 5.6809 2.5011 O 0 0 -0.4528 3.9440 3.8758 O 0 0 -2.5607 3.5308 1.2341 C 0 0 -3.2764 3.0615 2.4775 C 0 0 -4.4324 3.7544 2.6415 O 0 0 -2.8775 2.2170 3.2655 O 0 0 -4.0625 1.5269 -2.0038 C 0 0 -3.6102 0.5102 -3.0576 C 0 0 -2.1613 0.6113 -3.4520 C 0 0 -1.8956 1.7954 -4.0556 O 0 0 -1.3280 -0.2657 -3.2738 O 0 0 -4.7352 -0.6423 -0.7417 H 0 0 -4.7388 -0.1352 1.3332 C 0 0 -4.2590 2.0016 0.0511 H 0 0 0.5168 1.0144 -0.2622 H 0 0 4.0876 1.7156 0.9179 H 0 0 2.3937 -3.6674 -1.9779 H 0 0 -0.3025 -1.5470 -1.2218 H 0 0 -3.5289 -2.7879 -0.0212 H 0 0 -0.7866 -0.1685 0.2641 H 0 0 -1.6550 1.7038 -1.2170 H 0 0 5.1165 1.7701 -1.4211 H 0 0 5.7504 0.5514 -2.4975 H 0 0 6.9059 -0.5846 -0.5887 H 0 0 6.2707 0.6382 0.5260 H 0 0 7.4017 1.1072 -0.7523 H 0 0 4.8429 -3.1390 -2.2848 H 0 0 5.5267 -1.6858 -3.0083 H 0 0 3.9786 -2.2995 -3.5928 H 0 0 0.5140 -6.4853 0.5550 H 0 0 2.8630 -6.6557 0.6902 H 0 0 3.0949 -4.8625 0.3029 H 0 0 -2.8137 -4.6239 1.5673 H 0 0 -1.3733 -5.4992 2.0885 H 0 0 -2.1947 -5.9598 0.5811 H 0 0 3.5193 3.0342 3.0914 H 0 0 2.6857 4.5874 3.1214 H 0 0 3.7028 4.1752 1.7406 H 0 0 -0.7739 4.6284 4.5009 H 0 0 -3.2831 3.7806 0.4503 H 0 0 -2.0730 4.4798 1.4627 H 0 0 -4.9075 3.4818 3.4552 H 0 0 -3.7262 2.5324 -2.2864 H 0 0 -5.1601 1.5561 -2.0422 H 0 0 -4.1945 0.6596 -3.9749 H 0 0 -3.8125 -0.5193 -2.7485 H 0 0 -0.9544 1.8656 -4.3229 H 0 0 -5.6382 0.4889 1.3098 H 0 0 -4.0782 0.2442 2.1170 H 0 0 -5.0444 -1.1462 1.6253 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 169 > 7.9494 > 131.54161 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6029 3.1807 1.9293 C 0 0 -0.0313 2.2173 1.0182 C 0 0 1.0334 1.4733 0.5443 N 0 0 2.2340 1.8151 1.1181 C 0 0 1.9381 2.9716 1.9675 C 0 0 3.4348 1.2310 1.0020 C 0 0 3.5972 -0.0536 0.2871 C 0 0 2.6912 -0.9848 0.2042 N 0 0 3.3066 -2.0422 -0.4245 C 0 0 4.6689 -1.6450 -0.7448 C 0 0 4.9002 -0.3942 -0.3169 C 0 0 2.7571 -3.2492 -0.6399 C 0 0 1.4260 -3.5828 -0.2686 C 0 0 0.4033 -2.7432 -0.6361 N 0 0 -0.8110 -3.2685 -0.2677 C 0 0 -0.5731 -4.4767 0.3735 C 0 0 0.8493 -4.6826 0.3508 C 0 0 -1.9968 -2.6065 -0.6754 C 0 0 -2.2098 -1.2839 -0.5619 C 0 0 -1.4314 -0.3223 0.0229 N 0 0 -1.7139 1.0355 -0.3989 C 0 0 3 0 0 0 -3.1821 0.9183 -0.9293 C 0 0 2 0 0 0 -3.4052 -0.6045 -1.2053 C 0 0 2 0 0 0 -1.3407 2.0335 0.7057 C 0 0 6.1162 0.4593 -0.3786 C 0 0 6.0060 1.5359 -1.4481 C 0 0 5.6213 -2.5456 -1.4576 C 0 0 1.6191 -5.7802 0.8546 C 0 0 1.2229 -7.0528 0.9765 C 0 0 -1.6204 -5.3673 0.9478 C 0 0 2.9857 3.7332 2.7063 C 0 0 -0.0149 4.3018 2.6360 C 0 0 -0.3757 5.3431 2.1141 O 0 0 -0.1183 4.0081 3.9521 O 0 0 -2.4621 2.7534 1.4201 C 0 0 -2.9760 3.9932 0.7230 C 0 0 -2.1199 4.4883 -0.2007 O 0 0 -4.0405 4.5297 1.0041 O 0 0 -3.3836 1.7869 -2.1920 C 0 0 -4.7754 1.7154 -2.8243 C 0 0 -5.8622 2.3004 -1.9580 C 0 0 -7.0777 1.8516 -2.3629 O 0 0 -5.7047 3.0914 -1.0411 O 0 0 -3.3824 -0.8045 -2.2839 H 0 0 -4.7335 -1.0908 -0.6210 C 0 0 -3.9015 1.2389 -0.1718 H 0 0 0.9333 0.6965 -0.0911 H 0 0 4.3080 1.6293 1.5063 H 0 0 3.3531 -4.0470 -1.0750 H 0 0 0.5253 -1.8802 -1.1496 H 0 0 -2.7510 -3.2237 -1.1570 H 0 0 -0.5662 -0.5769 0.4816 H 0 0 -1.0678 1.2518 -1.2622 H 0 0 7.0029 -0.1501 -0.5854 H 0 0 6.3028 0.9229 0.5963 H 0 0 5.1688 2.2141 -1.2540 H 0 0 5.8632 1.0939 -2.4402 H 0 0 6.9224 2.1345 -1.4751 H 0 0 5.8294 -3.4384 -0.8589 H 0 0 6.5785 -2.0590 -1.6649 H 0 0 5.2063 -2.8605 -2.4211 H 0 0 2.6479 -5.5679 1.1413 H 0 0 1.9105 -7.7997 1.3608 H 0 0 0.2362 -7.3929 0.6880 H 0 0 -1.3022 -5.7753 1.9122 H 0 0 -1.8335 -6.1949 0.2643 H 0 0 -2.5557 -4.8249 1.1212 H 0 0 3.4763 3.0934 3.4473 H 0 0 2.5752 4.5966 3.2385 H 0 0 3.7458 4.1117 2.0147 H 0 0 -0.5289 4.7406 4.4594 H 0 0 -2.1658 3.0482 2.4295 H 0 0 -3.3002 2.0688 1.5822 H 0 0 -2.4645 5.3069 -0.6169 H 0 0 -2.6558 1.4807 -2.9548 H 0 0 -3.1542 2.8304 -1.9535 H 0 0 -5.0280 0.6795 -3.0705 H 0 0 -4.7702 2.2862 -3.7602 H 0 0 -7.8035 2.2291 -1.8218 H 0 0 -5.5762 -0.5283 -1.0324 H 0 0 -4.7563 -0.9795 0.4692 H 0 0 -4.9038 -2.1477 -0.8517 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 170 > 7.98087000000001 > 131.57308 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3093 3.0960 2.0516 C 0 0 -0.3878 2.1436 1.1767 C 0 0 0.6470 1.4555 0.5723 N 0 0 1.8901 1.8190 1.0235 C 0 0 1.6482 2.9251 1.9517 C 0 0 3.0821 1.2869 0.7178 C 0 0 3.1574 0.0626 -0.1111 C 0 0 2.3187 -0.9323 -0.0533 N 0 0 2.8108 -1.8817 -0.9193 C 0 0 4.0269 -1.3539 -1.5190 C 0 0 4.2884 -0.1280 -1.0383 C 0 0 2.2827 -3.1013 -1.1239 C 0 0 1.1229 -3.5657 -0.4462 C 0 0 -0.0249 -2.8134 -0.5324 N 0 0 -1.0510 -3.3909 0.1778 C 0 0 -0.5781 -4.6024 0.6642 C 0 0 0.8019 -4.7071 0.2719 C 0 0 -2.3274 -2.7652 0.2270 C 0 0 -2.5332 -1.4368 0.2398 C 0 0 -1.6287 -0.4129 0.2437 N 0 0 -2.1369 0.9049 -0.1002 C 0 0 3 0 0 0 -3.6431 0.5977 -0.4027 C 0 0 2 0 0 0 -3.9123 -0.8158 0.2098 C 0 0 2 0 0 0 -1.7135 1.9306 0.9635 C 0 0 5.4015 0.8210 -1.3037 C 0 0 4.9795 1.9551 -2.2261 C 0 0 4.8228 -2.1187 -2.5224 C 0 0 1.6596 -5.8136 0.5771 C 0 0 2.9963 -5.8104 0.6533 C 0 0 -1.3520 -5.6013 1.4554 C 0 0 2.7451 3.6806 2.6206 C 0 0 -0.2681 4.1545 2.8768 C 0 0 -0.6787 5.2225 2.4550 O 0 0 -0.2749 3.7669 4.1723 O 0 0 -2.8099 2.6861 1.6763 C 0 0 -3.4126 3.7860 0.8319 C 0 0 -2.4889 4.4536 0.1010 O 0 0 -4.6008 4.0806 0.8446 O 0 0 -3.9381 0.5626 -1.9281 C 0 0 -3.9474 1.9437 -2.5918 C 0 0 -2.6065 2.3649 -3.1384 C 0 0 -2.4451 3.7071 -3.0281 O 0 0 -1.7810 1.6227 -3.6502 O 0 0 -4.5938 -1.3952 -0.4246 H 0 0 -4.5070 -0.7376 1.6157 C 0 0 -4.3291 1.3296 0.0310 H 0 0 0.5159 0.7529 -0.1381 H 0 0 4.0089 1.6837 1.1153 H 0 0 2.7804 -3.8086 -1.7814 H 0 0 -0.0992 -1.9478 -1.0496 H 0 0 -3.1931 -3.4225 0.2614 H 0 0 -0.6472 -0.5976 0.3925 H 0 0 -1.6483 1.2148 -1.0284 H 0 0 6.2511 0.2979 -1.7562 H 0 0 5.7796 1.2321 -0.3611 H 0 0 4.1726 2.5520 -1.7891 H 0 0 4.6342 1.5709 -3.1921 H 0 0 5.8265 2.6231 -2.4129 H 0 0 5.2175 -3.0395 -2.0803 H 0 0 5.6733 -1.5459 -2.9027 H 0 0 4.2025 -2.3841 -3.3851 H 0 0 1.1700 -6.7597 0.8011 H 0 0 3.5252 -6.7232 0.9093 H 0 0 3.5969 -4.9243 0.4881 H 0 0 -2.3062 -5.1945 1.8039 H 0 0 -0.7873 -5.9149 2.3394 H 0 0 -1.5622 -6.4852 0.8449 H 0 0 3.3344 3.0166 3.2615 H 0 0 2.3674 4.4928 3.2488 H 0 0 3.4124 4.1286 1.8767 H 0 0 -0.6570 4.4545 4.7584 H 0 0 -2.4830 3.1298 2.6170 H 0 0 -3.6067 1.9967 1.9685 H 0 0 -2.8914 5.1788 -0.4227 H 0 0 -4.9438 0.1421 -2.0612 H 0 0 -3.2472 -0.1198 -2.4375 H 0 0 -4.3189 2.6985 -1.8906 H 0 0 -4.6321 1.9298 -3.4482 H 0 0 -1.5839 4.0021 -3.3937 H 0 0 -5.4430 -0.1694 1.6082 H 0 0 -3.8246 -0.2647 2.3293 H 0 0 -4.7305 -1.7411 1.9951 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 171 > 8.11691999999999 > 131.70913 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6528 3.2271 1.9377 C 0 0 -0.0485 2.2286 1.1194 C 0 0 0.9798 1.5088 0.5391 N 0 0 2.2252 1.8961 0.9691 C 0 0 1.9898 3.0591 1.8285 C 0 0 3.4235 1.3455 0.7292 C 0 0 3.5496 0.0530 0.0208 C 0 0 2.6662 -0.9035 0.0328 N 0 0 3.2466 -1.9494 -0.6471 C 0 0 4.5586 -1.5165 -1.1034 C 0 0 4.8008 -0.2620 -0.6944 C 0 0 2.7179 -3.1744 -0.8064 C 0 0 1.4420 -3.5599 -0.3101 C 0 0 0.3635 -2.7344 -0.5173 N 0 0 -0.7912 -3.3188 -0.0555 C 0 0 -0.4521 -4.5492 0.4923 C 0 0 0.9636 -4.7081 0.3056 C 0 0 -2.0361 -2.6864 -0.3056 C 0 0 -2.2744 -1.3713 -0.1637 C 0 0 -1.4613 -0.3816 0.3192 N 0 0 -1.8311 0.9607 -0.0818 C 0 0 3 0 0 0 -3.3441 0.7964 -0.4270 C 0 0 2 0 0 0 -3.5633 -0.7335 -0.6531 C 0 0 2 0 0 0 -1.3764 1.9931 0.9595 C 0 0 5.9615 0.6379 -0.9241 C 0 0 6.9976 0.5295 0.1846 C 0 0 5.4681 -2.3913 -1.8996 C 0 0 1.8079 -5.8095 0.6592 C 0 0 1.4617 -7.1014 0.7115 C 0 0 -1.4055 -5.5048 1.1226 C 0 0 3.0890 3.8645 2.4343 C 0 0 0.0835 4.3395 2.6966 C 0 0 -0.3688 5.3600 2.2059 O 0 0 0.1379 4.0624 4.0194 O 0 0 -2.4456 2.6830 1.7775 C 0 0 -3.1879 3.7659 1.0293 C 0 0 -2.3815 4.4928 0.2201 O 0 0 -4.3816 3.9967 1.1730 O 0 0 -3.7226 1.6341 -1.6641 C 0 0 -5.2195 1.6305 -1.9534 C 0 0 -5.5354 2.5731 -3.0822 C 0 0 -5.8244 3.8129 -2.6169 O 0 0 -5.5065 2.2759 -4.2678 O 0 0 -3.6833 -0.9478 -1.7226 H 0 0 -4.7909 -1.2374 0.1085 C 0 0 -3.9772 1.1144 0.4060 H 0 0 0.8346 0.7166 -0.0687 H 0 0 4.3341 1.7808 1.1256 H 0 0 3.2969 -3.9515 -1.2992 H 0 0 0.4065 -1.8448 -0.9963 H 0 0 -2.8287 -3.3248 -0.6886 H 0 0 -0.5397 -0.6052 0.6725 H 0 0 -1.2989 1.1846 -1.0182 H 0 0 5.6237 1.6762 -1.0148 H 0 0 6.4390 0.4011 -1.8823 H 0 0 7.4036 -0.4860 0.2472 H 0 0 6.5727 0.7861 1.1602 H 0 0 7.8301 1.2132 -0.0099 H 0 0 5.7224 -3.2965 -1.3377 H 0 0 6.4094 -1.8921 -2.1487 H 0 0 4.9931 -2.6860 -2.8413 H 0 0 2.8506 -5.5811 0.8741 H 0 0 2.2008 -7.8507 0.9777 H 0 0 0.4644 -7.4530 0.4778 H 0 0 -0.9645 -5.9755 2.0067 H 0 0 -1.6891 -6.2850 0.4096 H 0 0 -2.3200 -4.9996 1.4500 H 0 0 3.6747 3.2553 3.1305 H 0 0 2.7139 4.7295 2.9896 H 0 0 3.7585 4.2470 1.6567 H 0 0 -0.2392 4.7883 4.5606 H 0 0 -2.0579 3.1275 2.6951 H 0 0 -3.1664 1.9376 2.1320 H 0 0 -2.8724 5.2064 -0.2401 H 0 0 -3.1817 1.2663 -2.5458 H 0 0 -3.3881 2.6680 -1.5247 H 0 0 -5.7974 1.9234 -1.0694 H 0 0 -5.5714 0.6350 -2.2442 H 0 0 -6.0185 4.4396 -3.3462 H 0 0 -5.6915 -0.6941 -0.1930 H 0 0 -4.6699 -1.1131 1.1909 H 0 0 -4.9691 -2.2998 -0.0874 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 172 > 8.12712999999999 > 131.71934 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4354 2.8393 2.7514 C 0 0 -1.0365 1.8196 1.8720 C 0 0 0.0634 1.2742 1.2295 N 0 0 1.2575 1.8548 1.5953 C 0 0 0.9021 2.8808 2.5786 C 0 0 2.5203 1.6035 1.2196 C 0 0 2.9161 0.5103 0.3077 C 0 0 2.1728 -0.4929 -0.0528 N 0 0 2.9822 -1.2895 -0.8320 C 0 0 4.2872 -0.6591 -0.9240 C 0 0 4.2987 0.4809 -0.2183 C 0 0 2.6317 -2.4621 -1.3850 C 0 0 1.3351 -3.0309 -1.2731 C 0 0 0.2447 -2.1986 -1.3715 N 0 0 -0.9179 -2.9217 -1.3805 C 0 0 -0.5857 -4.2604 -1.2555 C 0 0 0.8467 -4.3255 -1.1693 C 0 0 -2.1322 -2.2395 -1.6100 C 0 0 -2.5554 -1.1863 -0.8935 C 0 0 -2.0115 -0.5614 0.2140 N 0 0 -2.9128 0.4159 0.7999 C 0 0 3 0 0 0 -3.7405 0.8481 -0.4478 C 0 0 2 0 0 0 -3.8603 -0.4790 -1.2452 C 0 0 2 0 0 0 -2.3471 1.5025 1.7139 C 0 0 5.3686 1.4976 -0.0342 C 0 0 6.1797 1.2532 1.2298 C 0 0 5.4151 -1.2451 -1.7053 C 0 0 1.6079 -5.5329 -1.0491 C 0 0 2.8215 -5.6708 -0.5003 C 0 0 -1.5339 -5.4092 -1.2344 C 0 0 1.9045 3.7522 3.2614 C 0 0 -1.0627 3.7082 3.7451 C 0 0 -1.4145 4.8590 3.5484 O 0 0 -1.1387 3.0566 4.9286 O 0 0 -3.4660 2.1329 2.5423 C 0 0 -4.1930 3.2476 1.8306 C 0 0 -3.3731 4.2814 1.5296 O 0 0 -5.3891 3.2367 1.5726 O 0 0 -3.1713 2.0173 -1.2975 C 0 0 -1.7824 1.8852 -1.9278 C 0 0 -1.7694 1.1561 -3.2482 C 0 0 -0.5967 0.4935 -3.4145 O 0 0 -2.6585 1.1798 -4.0862 O 0 0 -3.9415 -0.2881 -2.3196 H 0 0 -5.0805 -1.2974 -0.8112 C 0 0 -4.7376 1.1687 -0.1194 H 0 0 0.0013 0.5368 0.5449 H 0 0 3.3306 2.1945 1.6327 H 0 0 3.3670 -3.0382 -1.9401 H 0 0 0.2966 -1.1952 -1.4891 H 0 0 -2.7565 -2.6121 -2.4186 H 0 0 -1.2706 -1.0130 0.7356 H 0 0 -3.5756 -0.1829 1.4423 H 0 0 4.9372 2.5045 -0.0116 H 0 0 6.0466 1.4937 -0.8955 H 0 0 6.6751 0.2767 1.1983 H 0 0 5.5518 1.2858 2.1258 H 0 0 6.9544 2.0197 1.3338 H 0 0 6.3247 -0.6413 -1.6384 H 0 0 5.1504 -1.3238 -2.7649 H 0 0 5.6647 -2.2442 -1.3325 H 0 0 1.1365 -6.4445 -1.4116 H 0 0 3.2877 -6.6499 -0.4556 H 0 0 3.3714 -4.8418 -0.0708 H 0 0 -2.5720 -5.0763 -1.1364 H 0 0 -1.3184 -6.0713 -0.3895 H 0 0 -1.4490 -5.9872 -2.1602 H 0 0 2.6231 3.1465 3.8234 H 0 0 1.4434 4.4470 3.9696 H 0 0 2.4518 4.3545 2.5286 H 0 0 -1.5356 3.6164 5.6296 H 0 0 -3.1475 2.4962 3.5176 H 0 0 -4.2123 1.3679 2.7948 H 0 0 -3.8513 5.0080 1.0765 H 0 0 -3.1472 2.9101 -0.6663 H 0 0 -3.9037 2.2428 -2.0838 H 0 0 -1.0776 1.4165 -1.2415 H 0 0 -1.3939 2.8892 -2.1395 H 0 0 -0.5613 0.0244 -4.2753 H 0 0 -6.0020 -0.7327 -0.9889 H 0 0 -5.0480 -1.5631 0.2506 H 0 0 -5.1481 -2.2292 -1.3833 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 173 > 8.1883 > 131.78051 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2304 3.1102 2.0139 C 0 0 -0.4606 2.1472 1.1449 C 0 0 0.5800 1.4829 0.5236 N 0 0 1.8220 1.8709 0.9578 C 0 0 1.5706 2.9629 1.8999 C 0 0 3.0207 1.3697 0.6268 C 0 0 3.1107 0.1529 -0.2114 C 0 0 2.2960 -0.8614 -0.1490 N 0 0 2.7903 -1.7884 -1.0381 C 0 0 3.9762 -1.2223 -1.6617 C 0 0 4.2312 -0.0054 -1.1560 C 0 0 2.2859 -3.0174 -1.2457 C 0 0 1.1580 -3.5170 -0.5399 C 0 0 -0.0112 -2.7951 -0.5903 N 0 0 -0.9990 -3.3982 0.1522 C 0 0 -0.4816 -4.5999 0.6175 C 0 0 0.8875 -4.6693 0.1815 C 0 0 -2.2873 -2.8025 0.2476 C 0 0 -2.5256 -1.4794 0.2593 C 0 0 -1.6486 -0.4322 0.2188 N 0 0 -2.2053 0.8711 -0.1070 C 0 0 3 0 0 0 -3.7099 0.5156 -0.3639 C 0 0 2 0 0 0 -3.9204 -0.8936 0.2798 C 0 0 2 0 0 0 -1.7846 1.9088 0.9478 C 0 0 5.2890 0.9895 -1.4714 C 0 0 6.4970 0.8476 -0.5578 C 0 0 4.7663 -1.9473 -2.6984 C 0 0 1.7818 -5.7548 0.4551 C 0 0 3.1197 -5.7167 0.4931 C 0 0 -1.2048 -5.6201 1.4293 C 0 0 2.6607 3.7253 2.5723 C 0 0 -0.3479 4.1400 2.8731 C 0 0 -0.4705 4.0474 4.0832 O 0 0 -0.6909 5.2145 2.1292 O 0 0 -2.8871 2.6524 1.6649 C 0 0 -3.5392 3.7175 0.8116 C 0 0 -2.6664 4.3426 -0.0131 O 0 0 -4.7224 4.0219 0.8923 O 0 0 -4.0426 0.4412 -1.8806 C 0 0 -4.1018 1.8067 -2.5735 C 0 0 -2.7912 2.2380 -3.1829 C 0 0 -2.6722 3.5890 -3.1515 O 0 0 -1.9565 1.4958 -3.6792 O 0 0 -4.6138 -1.4981 -0.3171 H 0 0 -4.4567 -0.8097 1.7087 C 0 0 -4.4061 1.2353 0.0737 H 0 0 0.4541 0.7878 -0.1951 H 0 0 3.9451 1.7864 1.0094 H 0 0 2.7820 -3.7044 -1.9255 H 0 0 -0.1230 -1.9309 -1.1028 H 0 0 -3.1348 -3.4800 0.3210 H 0 0 -0.6582 -0.5902 0.3341 H 0 0 -1.7544 1.2000 -1.0476 H 0 0 4.8870 2.0063 -1.3967 H 0 0 5.6145 0.8778 -2.5120 H 0 0 6.9544 -0.1427 -0.6583 H 0 0 6.2268 0.9915 0.4932 H 0 0 7.2541 1.5951 -0.8159 H 0 0 5.1407 -2.8979 -2.3041 H 0 0 5.6349 -1.3727 -3.0333 H 0 0 4.1490 -2.1535 -3.5790 H 0 0 1.3236 -6.7147 0.6866 H 0 0 3.6797 -6.6166 0.7276 H 0 0 3.6913 -4.8137 0.3169 H 0 0 -2.1563 -5.2378 1.8112 H 0 0 -0.6037 -5.9237 2.2925 H 0 0 -1.4141 -6.5064 0.8218 H 0 0 3.2713 3.0594 3.1909 H 0 0 2.2748 4.5149 3.2241 H 0 0 3.3092 4.2034 1.8307 H 0 0 -1.0742 5.9322 2.6771 H 0 0 -2.5529 3.1285 2.5865 H 0 0 -3.6586 1.9485 1.9885 H 0 0 -3.1018 5.0441 -0.5427 H 0 0 -5.0411 -0.0055 -1.9779 H 0 0 -3.3496 -0.2363 -2.3936 H 0 0 -4.4575 2.5711 -1.8748 H 0 0 -4.8192 1.7610 -3.4016 H 0 0 -1.8330 3.8905 -3.5603 H 0 0 -5.4040 -0.2613 1.7344 H 0 0 -3.7550 -0.3142 2.3874 H 0 0 -4.6424 -1.8129 2.1089 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 174 > 8.32223000000002 > 131.91444 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2813 3.2349 1.9176 C 0 0 -0.4224 2.2328 1.1052 C 0 0 0.6077 1.5517 0.4849 N 0 0 1.8566 1.9672 0.8701 C 0 0 1.6195 3.0969 1.7704 C 0 0 3.0509 1.4625 0.5297 C 0 0 3.1352 0.2138 -0.2614 C 0 0 2.3222 -0.7985 -0.1565 N 0 0 2.8162 -1.7600 -1.0086 C 0 0 3.9978 -1.2161 -1.6600 C 0 0 4.2516 0.0206 -1.2046 C 0 0 2.3191 -2.9998 -1.1620 C 0 0 1.1945 -3.4791 -0.4362 C 0 0 0.0242 -2.7625 -0.4742 N 0 0 -0.9355 -3.3488 0.3167 C 0 0 -0.3982 -4.5340 0.8081 C 0 0 0.9447 -4.6251 0.3029 C 0 0 -2.2237 -2.7564 0.4381 C 0 0 -2.4735 -1.4359 0.4083 C 0 0 -1.6087 -0.3838 0.2987 N 0 0 -2.1889 0.9019 -0.0557 C 0 0 3 0 0 0 -3.6965 0.5220 -0.2543 C 0 0 2 0 0 0 -3.8721 -0.8610 0.4533 C 0 0 2 0 0 0 -1.7493 1.9806 0.9487 C 0 0 5.3057 1.0043 -1.5646 C 0 0 6.5194 0.8987 -0.6535 C 0 0 4.7848 -1.9788 -2.6717 C 0 0 1.9270 -5.6464 0.5092 C 0 0 1.6990 -6.9489 0.7167 C 0 0 -1.1012 -5.4954 1.7045 C 0 0 2.7195 3.9028 2.3723 C 0 0 -0.2913 4.3040 2.7321 C 0 0 -0.7265 5.3563 2.2959 O 0 0 -0.2600 3.9469 4.0359 O 0 0 -2.8379 2.7491 1.6604 C 0 0 -3.4912 3.7867 0.7759 C 0 0 -2.5984 4.4618 0.0138 O 0 0 -4.6907 4.0309 0.7826 O 0 0 -4.0704 0.3826 -1.7567 C 0 0 -4.1881 1.7202 -2.4949 C 0 0 -2.8989 2.1811 -3.1264 C 0 0 -2.7936 3.5321 -3.0697 O 0 0 -2.0680 1.4579 -3.6562 O 0 0 -4.5803 -1.4950 -0.0937 H 0 0 -4.3593 -0.7220 1.8954 C 0 0 -4.3881 1.2517 0.1736 H 0 0 0.4701 0.8304 -0.2051 H 0 0 3.9796 1.9035 0.8726 H 0 0 2.8216 -3.7127 -1.8099 H 0 0 -0.1049 -1.9106 -1.0031 H 0 0 -3.0626 -3.4368 0.5664 H 0 0 -0.6141 -0.5290 0.3907 H 0 0 -1.7693 1.2016 -1.0202 H 0 0 4.9026 2.0227 -1.5267 H 0 0 5.6248 0.8533 -2.6022 H 0 0 6.9773 -0.0942 -0.7187 H 0 0 6.2552 1.0822 0.3929 H 0 0 7.2739 1.6366 -0.9444 H 0 0 5.6475 -1.4134 -3.0367 H 0 0 4.1625 -2.2247 -3.5385 H 0 0 5.1680 -2.9100 -2.2413 H 0 0 2.9714 -5.3424 0.4602 H 0 0 2.5333 -7.6313 0.8450 H 0 0 0.7036 -7.3748 0.7457 H 0 0 -1.9429 -5.0223 2.2205 H 0 0 -0.4268 -5.8770 2.4773 H 0 0 -1.4908 -6.3385 1.1258 H 0 0 3.3529 3.2752 3.0078 H 0 0 2.3431 4.7223 2.9920 H 0 0 3.3434 4.3471 1.5896 H 0 0 -0.6368 4.6431 4.6153 H 0 0 -2.4918 3.2523 2.5632 H 0 0 -3.6086 2.0615 2.0185 H 0 0 -3.0326 5.1473 -0.5373 H 0 0 -5.0582 -0.0942 -1.8099 H 0 0 -3.3727 -0.2927 -2.2662 H 0 0 -4.5722 2.4928 -1.8205 H 0 0 -4.9077 1.6195 -3.3163 H 0 0 -1.9676 3.8517 -3.4914 H 0 0 -5.3114 -0.1825 1.9310 H 0 0 -3.6405 -0.1907 2.5277 H 0 0 -4.5194 -1.7091 2.3437 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 175 > 8.41096000000002 > 132.00317 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5445 3.4084 1.6535 C 0 0 -0.1889 2.3862 0.8943 C 0 0 0.8182 1.6232 0.3307 N 0 0 2.0789 2.0185 0.7104 C 0 0 1.8761 3.2164 1.5285 C 0 0 3.2689 1.4528 0.4635 C 0 0 3.3729 0.1259 -0.1796 C 0 0 2.4927 -0.8267 -0.0728 N 0 0 3.0527 -1.9164 -0.6977 C 0 0 4.3469 -1.5171 -1.2274 C 0 0 4.5936 -0.2322 -0.9283 C 0 0 2.5152 -3.1469 -0.7431 C 0 0 1.2522 -3.4639 -0.1732 C 0 0 0.1714 -2.6792 -0.4904 N 0 0 -0.9733 -3.1777 0.0804 C 0 0 -0.6274 -4.3096 0.8055 C 0 0 0.7860 -4.5004 0.6225 C 0 0 -2.2129 -2.5727 -0.2465 C 0 0 -2.4386 -1.2478 -0.2207 C 0 0 -1.6226 -0.2318 0.2137 N 0 0 -2.0355 1.0996 -0.1965 C 0 0 3 0 0 0 -3.5650 0.8775 -0.3939 C 0 0 2 0 0 0 -3.7004 -0.6225 -0.7983 C 0 0 2 0 0 0 -1.5256 2.1737 0.7746 C 0 0 5.7628 0.6399 -1.2165 C 0 0 5.4740 1.6361 -2.3300 C 0 0 5.2221 -2.4509 -1.9939 C 0 0 1.6406 -5.5303 1.1324 C 0 0 1.2948 -6.7865 1.4387 C 0 0 -1.5724 -5.1472 1.5955 C 0 0 2.9952 4.0180 2.1019 C 0 0 0.0164 4.5405 2.4099 C 0 0 -0.1563 4.5524 3.6170 O 0 0 -0.2117 5.5772 1.5721 O 0 0 -2.5547 2.9789 1.5398 C 0 0 -2.7434 2.4779 2.9541 C 0 0 -2.7734 1.1262 3.0312 O 0 0 -2.9133 3.2098 3.9207 O 0 0 -4.2600 1.8403 -1.3795 C 0 0 -3.6394 1.9432 -2.7756 C 0 0 -4.4744 2.8033 -3.6942 C 0 0 -3.9276 2.8230 -4.9371 O 0 0 -5.4913 3.4091 -3.3918 O 0 0 -3.6620 -0.7320 -1.8878 H 0 0 -5.0074 -1.2260 -0.2845 C 0 0 -4.0719 0.9843 0.5749 H 0 0 0.6496 0.8126 -0.2454 H 0 0 4.1907 1.9003 0.8180 H 0 0 3.0685 -3.9682 -1.1900 H 0 0 0.2068 -1.8721 -1.0991 H 0 0 -2.9923 -3.2409 -0.6026 H 0 0 -0.7096 -0.4330 0.6003 H 0 0 -1.5761 1.2935 -1.1734 H 0 0 6.6305 0.0361 -1.5038 H 0 0 6.0673 1.1750 -0.3105 H 0 0 4.6526 2.3099 -2.0660 H 0 0 5.2076 1.1225 -3.2601 H 0 0 6.3598 2.2490 -2.5255 H 0 0 5.5373 -3.2892 -1.3637 H 0 0 6.1267 -1.9623 -2.3669 H 0 0 4.6907 -2.8501 -2.8646 H 0 0 2.6925 -5.2780 1.2572 H 0 0 2.0443 -7.4806 1.8056 H 0 0 0.2876 -7.1661 1.3202 H 0 0 -1.1266 -5.4483 2.5486 H 0 0 -1.8480 -6.0443 1.0325 H 0 0 -2.4921 -4.6007 1.8293 H 0 0 2.6396 4.8849 2.6669 H 0 0 3.6458 4.3941 1.3054 H 0 0 3.5962 3.4082 2.7846 H 0 0 -0.5556 6.3632 2.0476 H 0 0 -3.5350 2.9917 1.0648 H 0 0 -2.2754 4.0335 1.5779 H 0 0 -2.9262 0.8154 3.9489 H 0 0 -4.2836 2.8475 -0.9479 H 0 0 -5.3114 1.5403 -1.4746 H 0 0 -3.5541 0.9551 -3.2360 H 0 0 -2.6471 2.4011 -2.7163 H 0 0 -4.4487 3.3780 -5.5556 H 0 0 -5.8696 -0.6616 -0.6540 H 0 0 -5.0464 -1.2256 0.8105 H 0 0 -5.1265 -2.2604 -0.6227 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 176 > 8.41919000000001 > 132.0114 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5108 3.3655 1.9075 C 0 0 -0.2309 2.3719 1.1079 C 0 0 0.7609 1.4985 0.7015 N 0 0 2.0280 1.8936 1.0679 C 0 0 1.8351 3.0956 1.8806 C 0 0 3.2203 1.3523 0.7754 C 0 0 3.3201 0.0975 0.0060 C 0 0 2.4568 -0.8716 0.0527 N 0 0 2.9479 -1.8520 -0.7751 C 0 0 4.2082 -1.3784 -1.3264 C 0 0 4.4937 -0.1564 -0.8492 C 0 0 2.3599 -3.0365 -1.0163 C 0 0 1.1204 -3.4655 -0.4533 C 0 0 0.2670 -2.5438 0.1109 N 0 0 -0.9180 -3.1153 0.4909 C 0 0 -0.8144 -4.4749 0.2261 C 0 0 0.4814 -4.6938 -0.3555 C 0 0 -1.9445 -2.3303 1.0804 C 0 0 -2.1621 -1.0160 0.8942 C 0 0 -1.5263 -0.0820 0.1048 N 0 0 -2.2211 1.1968 -0.0341 C 0 0 3 0 0 0 -3.6587 0.7696 0.4228 C 0 0 2 0 0 0 -3.3939 -0.3440 1.4801 C 0 0 2 0 0 0 -1.5485 2.3436 0.7692 C 0 0 5.6240 0.7668 -1.1289 C 0 0 6.7554 0.6054 -0.1251 C 0 0 5.0273 -2.1837 -2.2778 C 0 0 0.9853 -5.9666 -0.7763 C 0 0 2.2552 -6.3863 -0.7084 C 0 0 -1.8440 -5.5187 0.4984 C 0 0 2.9533 3.7767 2.5975 C 0 0 -0.0286 4.3885 2.8044 C 0 0 -0.6917 4.1547 3.8019 O 0 0 0.2953 5.6204 2.3503 O 0 0 -2.4796 3.5151 1.0577 C 0 0 -3.0322 4.1304 -0.2061 C 0 0 -2.0498 4.4399 -1.0880 O 0 0 -4.2151 4.3787 -0.3929 O 0 0 -4.5073 0.1756 -0.7420 C 0 0 -5.0446 1.2052 -1.7376 C 0 0 -4.0988 1.5584 -2.8556 C 0 0 -3.6875 0.4576 -3.5302 O 0 0 -3.7773 2.6986 -3.1586 O 0 0 -4.2441 -1.0359 1.5257 H 0 0 -3.1439 0.1950 2.8874 C 0 0 -4.2448 1.5796 0.8626 H 0 0 0.5944 0.7229 0.0807 H 0 0 4.1472 1.8040 1.1100 H 0 0 2.8525 -3.7357 -1.6863 H 0 0 0.4864 -1.5643 0.2195 H 0 0 -2.6541 -2.8701 1.7048 H 0 0 -0.8639 -0.3837 -0.5977 H 0 0 -2.2125 1.4948 -1.0851 H 0 0 5.2743 1.8053 -1.1290 H 0 0 6.0158 0.5895 -2.1371 H 0 0 7.1667 -0.4094 -0.1536 H 0 0 6.4199 0.8071 0.8972 H 0 0 7.5664 1.3033 -0.3571 H 0 0 5.3063 -3.1435 -1.8302 H 0 0 5.9556 -1.6763 -2.5566 H 0 0 4.4690 -2.3773 -3.1997 H 0 0 0.2559 -6.6836 -1.1476 H 0 0 2.5156 -7.3864 -1.0398 H 0 0 3.0548 -5.7710 -0.3120 H 0 0 -2.7847 -5.0871 0.8521 H 0 0 -1.4839 -6.2149 1.2628 H 0 0 -2.0656 -6.0855 -0.4117 H 0 0 3.4898 3.0691 3.2386 H 0 0 2.6065 4.5907 3.2403 H 0 0 3.6627 4.2042 1.8813 H 0 0 -0.0625 6.3282 2.9276 H 0 0 -2.0124 4.3495 1.5735 H 0 0 -3.3024 3.2040 1.7072 H 0 0 -2.4064 4.8620 -1.8984 H 0 0 -5.3846 -0.3097 -0.2936 H 0 0 -3.9550 -0.6159 -1.2614 H 0 0 -5.3432 2.1221 -1.2203 H 0 0 -5.9505 0.8114 -2.2156 H 0 0 -3.0932 0.6871 -4.2761 H 0 0 -3.9915 0.8019 3.2223 H 0 0 -2.2401 0.8064 2.9567 H 0 0 -3.0267 -0.6329 3.5958 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 177 > 8.50154000000001 > 132.09375 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2612 3.0656 2.1094 C 0 0 -0.4179 2.1203 1.2123 C 0 0 0.6313 1.4458 0.6165 N 0 0 1.8656 1.8144 1.0879 C 0 0 1.6021 2.9022 2.0311 C 0 0 3.0662 1.2984 0.7882 C 0 0 3.1606 0.0850 -0.0543 C 0 0 2.3367 -0.9225 -0.0065 N 0 0 2.8425 -1.8558 -0.8821 C 0 0 4.0502 -1.3038 -1.4768 C 0 0 4.2939 -0.0792 -0.9833 C 0 0 2.3313 -3.0809 -1.0970 C 0 0 1.1799 -3.5652 -0.4188 C 0 0 0.0217 -2.8284 -0.4998 N 0 0 -0.9918 -3.4160 0.2199 C 0 0 -0.5020 -4.6234 0.7001 C 0 0 0.8763 -4.7124 0.2972 C 0 0 -2.2740 -2.8029 0.2828 C 0 0 -2.4961 -1.4770 0.2797 C 0 0 -1.6061 -0.4404 0.2512 N 0 0 -2.1401 0.8682 -0.0942 C 0 0 3 0 0 0 -3.6410 0.5259 -0.3898 C 0 0 2 0 0 0 -3.8835 -0.8741 0.2638 C 0 0 2 0 0 0 -1.7386 1.9035 0.9714 C 0 0 5.3925 0.8891 -1.2385 C 0 0 4.9542 2.0236 -2.1527 C 0 0 4.8569 -2.0458 -2.4886 C 0 0 1.7486 -5.8098 0.5941 C 0 0 3.0858 -5.7916 0.6611 C 0 0 -1.2587 -5.6318 1.4958 C 0 0 2.6819 3.6402 2.7460 C 0 0 -0.3271 4.0823 2.9768 C 0 0 -0.5484 3.9364 4.1675 O 0 0 -0.5557 5.2094 2.2677 O 0 0 -2.8522 2.6646 1.6519 C 0 0 -3.4539 3.7330 0.7681 C 0 0 -2.5162 4.4555 0.1116 O 0 0 -4.6544 3.9596 0.6906 O 0 0 -3.9265 0.4349 -1.9148 C 0 0 -3.9983 1.7913 -2.6214 C 0 0 -2.6694 2.3207 -3.0909 C 0 0 -2.0824 1.4766 -3.9739 O 0 0 -2.1884 3.3925 -2.7519 O 0 0 -4.5712 -1.4764 -0.3418 H 0 0 -4.4502 -0.7701 1.6796 C 0 0 -4.3427 1.2568 0.0187 H 0 0 0.5167 0.7592 -0.1121 H 0 0 3.9852 1.6975 1.2012 H 0 0 2.8374 -3.7759 -1.7609 H 0 0 -0.0661 -1.9643 -1.0172 H 0 0 -3.1315 -3.4692 0.3418 H 0 0 -0.6206 -0.6087 0.3913 H 0 0 -1.6593 1.1864 -1.0242 H 0 0 6.2511 0.3829 -1.6933 H 0 0 5.7620 1.2985 -0.2919 H 0 0 4.1362 2.6033 -1.7130 H 0 0 4.6180 1.6419 -3.1228 H 0 0 5.7905 2.7072 -2.3313 H 0 0 5.2660 -2.9650 -2.0564 H 0 0 5.6983 -1.4559 -2.8633 H 0 0 4.2402 -2.3116 -3.3538 H 0 0 1.2713 -6.7620 0.8188 H 0 0 3.6270 -6.6988 0.9109 H 0 0 3.6747 -4.8980 0.4941 H 0 0 -2.2107 -5.2332 1.8595 H 0 0 -0.6804 -5.9470 2.3705 H 0 0 -1.4713 -6.5135 0.8829 H 0 0 3.2656 2.9575 3.3723 H 0 0 2.2872 4.4254 3.3978 H 0 0 3.3579 4.1200 2.0304 H 0 0 -0.9422 5.9196 2.8230 H 0 0 -2.5461 3.1417 2.5825 H 0 0 -3.6455 1.9758 1.9540 H 0 0 -2.9174 5.1592 -0.4416 H 0 0 -4.9100 -0.0365 -2.0425 H 0 0 -3.2002 -0.2276 -2.4003 H 0 0 -4.4689 2.5423 -1.9777 H 0 0 -4.6327 1.7083 -3.5126 H 0 0 -1.2236 1.8246 -4.2958 H 0 0 -5.3895 -0.2074 1.6795 H 0 0 -3.7565 -0.2799 2.3702 H 0 0 -4.6600 -1.7670 2.0833 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 178 > 8.53290000000001 > 132.12511 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3988 2.8186 2.7715 C 0 0 -0.9908 1.7860 1.9001 C 0 0 0.1162 1.2367 1.2720 N 0 0 1.3077 1.8127 1.6530 C 0 0 0.9424 2.8470 2.6235 C 0 0 2.5751 1.5549 1.2976 C 0 0 2.9819 0.4606 0.3918 C 0 0 2.2461 -0.5500 0.0372 N 0 0 3.0641 -1.3493 -0.7299 C 0 0 4.3676 -0.7146 -0.8183 C 0 0 4.3654 0.4394 -0.1350 C 0 0 2.7224 -2.5301 -1.2713 C 0 0 1.4261 -3.1000 -1.1638 C 0 0 0.3362 -2.2708 -1.2885 N 0 0 -0.8255 -2.9948 -1.2965 C 0 0 -0.4938 -4.3308 -1.1445 C 0 0 0.9378 -4.3932 -1.0438 C 0 0 -2.0372 -2.3165 -1.5490 C 0 0 -2.4691 -1.2559 -0.8489 C 0 0 -1.9383 -0.6200 0.2588 N 0 0 -2.8498 0.3571 0.8288 C 0 0 3 0 0 0 -3.6663 0.7774 -0.4304 C 0 0 2 0 0 0 -3.7712 -0.5545 -1.2216 C 0 0 2 0 0 0 -2.2978 1.4530 1.7411 C 0 0 5.4433 1.4403 0.0896 C 0 0 5.2573 2.6851 -0.7659 C 0 0 5.4988 -1.3064 -1.5911 C 0 0 1.6986 -5.5978 -0.8963 C 0 0 2.9080 -5.7252 -0.3357 C 0 0 -1.4418 -5.4793 -1.1110 C 0 0 1.9397 3.7194 3.3133 C 0 0 -1.0361 3.7201 3.7291 C 0 0 -1.3096 3.4294 4.8822 O 0 0 -1.2232 4.9325 3.1620 O 0 0 -3.4246 2.0625 2.5740 C 0 0 -4.2104 3.1299 1.8530 C 0 0 -3.4443 4.1979 1.5329 O 0 0 -5.4060 3.0568 1.6035 O 0 0 -3.0949 1.9463 -1.2786 C 0 0 -1.7007 1.8175 -1.8972 C 0 0 -1.6734 1.0801 -3.2127 C 0 0 -0.5006 0.4134 -3.3602 O 0 0 -2.5524 1.1006 -4.0614 O 0 0 -3.8390 -0.3701 -2.2981 H 0 0 -4.9949 -1.3735 -0.7986 C 0 0 -4.6688 1.0934 -0.1152 H 0 0 0.0616 0.4895 0.5975 H 0 0 3.3804 2.1462 1.7196 H 0 0 3.4638 -3.1108 -1.8133 H 0 0 0.3884 -1.2694 -1.4223 H 0 0 -2.6514 -2.6989 -2.3608 H 0 0 -1.2025 -1.0662 0.7923 H 0 0 -3.5170 -0.2410 1.4673 H 0 0 6.4235 1.0061 -0.1361 H 0 0 5.4899 1.7181 1.1482 H 0 0 4.3169 3.1966 -0.5372 H 0 0 5.2579 2.4346 -1.8322 H 0 0 6.0746 3.3909 -0.5856 H 0 0 5.7946 -2.2703 -1.1637 H 0 0 6.3837 -0.6640 -1.5948 H 0 0 5.2120 -1.4618 -2.6368 H 0 0 1.2306 -6.5160 -1.2466 H 0 0 3.3745 -6.7031 -0.2706 H 0 0 3.4538 -4.8885 0.0838 H 0 0 -2.4807 -5.1449 -1.0285 H 0 0 -1.2339 -6.1254 -0.2520 H 0 0 -1.3484 -6.0743 -2.0251 H 0 0 2.6532 3.1141 3.8824 H 0 0 1.4739 4.4146 4.0180 H 0 0 2.4936 4.3202 2.5842 H 0 0 -1.6329 5.5692 3.7856 H 0 0 -3.1031 2.4614 3.5335 H 0 0 -4.1345 1.2752 2.8609 H 0 0 -3.9597 4.8937 1.0722 H 0 0 -3.0793 2.8409 -0.6492 H 0 0 -3.8216 2.1665 -2.0715 H 0 0 -0.9990 1.3568 -1.2026 H 0 0 -1.3156 2.8221 -2.1123 H 0 0 -0.4561 -0.0615 -4.2172 H 0 0 -5.9155 -0.8123 -0.9915 H 0 0 -4.9752 -1.6325 0.2652 H 0 0 -5.0531 -2.3087 -1.3660 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 179 > 8.56828000000002 > 132.16049 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6414 3.1662 2.2975 C 0 0 -0.1542 2.3483 1.3721 C 0 0 0.8039 1.6498 0.6633 N 0 0 2.0854 1.8767 1.0963 C 0 0 1.9594 2.9072 2.1295 C 0 0 3.2219 1.2884 0.6964 C 0 0 3.1728 0.1363 -0.2324 C 0 0 2.2604 -0.7933 -0.2220 N 0 0 2.6423 -1.6977 -1.1864 C 0 0 3.8657 -1.2066 -1.8014 C 0 0 4.2524 -0.0619 -1.2161 C 0 0 2.0134 -2.8534 -1.4623 C 0 0 0.8506 -3.2804 -0.7648 C 0 0 -0.2509 -2.4615 -0.7569 N 0 0 -1.2605 -3.0067 0.0011 C 0 0 -0.8331 -4.2631 0.4173 C 0 0 0.5000 -4.4416 -0.0930 C 0 0 -2.4874 -2.3033 0.1593 C 0 0 -2.5964 -0.9667 0.2574 C 0 0 -1.6159 -0.0135 0.2694 N 0 0 -2.0386 1.3614 0.0688 C 0 0 3 0 0 0 -3.5731 1.1821 -0.1885 C 0 0 2 0 0 0 -3.9289 -0.2482 0.3213 C 0 0 2 0 0 0 -1.4993 2.2444 1.2065 C 0 0 5.3965 0.8468 -1.4888 C 0 0 6.5980 0.5337 -0.6100 C 0 0 4.5534 -1.9248 -2.9134 C 0 0 1.3936 -5.5517 0.0527 C 0 0 1.0640 -6.8351 0.2420 C 0 0 -1.6232 -5.2100 1.2547 C 0 0 3.1327 3.5192 2.8151 C 0 0 0.1700 4.2019 3.2149 C 0 0 -0.2060 5.3115 2.8764 O 0 0 0.2147 3.7426 4.4858 O 0 0 -2.5006 2.9938 2.0542 C 0 0 -2.9067 4.3391 1.4913 C 0 0 -2.6744 4.4644 0.1642 O 0 0 -3.4341 5.2172 2.1635 O 0 0 -3.9307 1.3736 -1.6869 C 0 0 -3.3021 0.3877 -2.6771 C 0 0 -3.6708 0.7203 -4.1030 C 0 0 -3.0854 -0.1623 -4.9531 O 0 0 -4.3880 1.6393 -4.4686 O 0 0 -4.6734 -0.7200 -0.3305 H 0 0 -4.4731 -0.2384 1.7498 C 0 0 -4.1711 1.9320 0.3372 H 0 0 0.5952 1.0269 -0.1011 H 0 0 4.1901 1.5783 1.0877 H 0 0 2.4258 -3.5410 -2.1957 H 0 0 -0.3010 -1.5679 -1.2274 H 0 0 -3.3940 -2.9023 0.2012 H 0 0 -0.6454 -0.2797 0.3539 H 0 0 -1.5797 1.7466 -0.8513 H 0 0 5.0934 1.8897 -1.3414 H 0 0 5.6963 0.7735 -2.5405 H 0 0 6.9639 -0.4833 -0.7878 H 0 0 6.3557 0.6255 0.4537 H 0 0 7.4151 1.2285 -0.8296 H 0 0 4.8423 -2.9340 -2.6016 H 0 0 5.4653 -1.4131 -3.2354 H 0 0 3.8960 -2.0041 -3.7857 H 0 0 2.4586 -5.3386 -0.0271 H 0 0 1.8423 -7.5871 0.3262 H 0 0 0.0391 -7.1795 0.3006 H 0 0 -2.4484 -4.7052 1.7668 H 0 0 -0.9964 -5.6645 2.0286 H 0 0 -2.0492 -6.0032 0.6325 H 0 0 3.6890 2.7608 3.3757 H 0 0 2.8389 4.3004 3.5225 H 0 0 3.8086 3.9781 2.0861 H 0 0 -0.0954 4.4158 5.1284 H 0 0 -2.1053 3.1579 3.0600 H 0 0 -3.4057 2.4049 2.2159 H 0 0 -2.9675 5.3353 -0.1791 H 0 0 -3.6563 2.3970 -1.9762 H 0 0 -5.0233 1.3202 -1.7870 H 0 0 -3.6553 -0.6286 -2.4770 H 0 0 -2.2104 0.4117 -2.6048 H 0 0 -3.3065 0.0318 -5.8888 H 0 0 -5.3663 0.3912 1.8185 H 0 0 -3.7370 0.1312 2.4709 H 0 0 -4.7552 -1.2503 2.0617 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 180 > 8.62280000000001 > 132.21501 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5115 3.4068 1.6470 C 0 0 -0.2104 2.3847 0.8757 C 0 0 0.8069 1.6071 0.3538 N 0 0 2.0622 2.0165 0.7289 C 0 0 1.8460 3.2127 1.5447 C 0 0 3.2513 1.4616 0.4544 C 0 0 3.3346 0.1591 -0.2424 C 0 0 2.4668 -0.8059 -0.1377 N 0 0 2.9823 -1.8477 -0.8735 C 0 0 4.2385 -1.4057 -1.4584 C 0 0 4.5134 -0.1501 -1.0729 C 0 0 2.4404 -3.0727 -0.9802 C 0 0 1.2337 -3.4534 -0.3318 C 0 0 0.1168 -2.6682 -0.4824 N 0 0 -0.9532 -3.2096 0.1891 C 0 0 -0.5251 -4.3967 0.7715 C 0 0 0.8572 -4.5597 0.4154 C 0 0 -2.2275 -2.5870 0.1087 C 0 0 -2.4426 -1.2602 0.1051 C 0 0 -1.5579 -0.2276 0.2348 N 0 0 -2.0071 1.0630 -0.2562 C 0 0 3 0 0 0 -3.5296 0.8085 -0.5325 C 0 0 2 0 0 0 -3.8157 -0.6698 -0.1180 C 0 0 2 0 0 0 -1.5416 2.1965 0.6734 C 0 0 5.6406 0.7571 -1.4124 C 0 0 6.7716 0.6675 -0.3989 C 0 0 5.0682 -2.2752 -2.3419 C 0 0 1.7633 -5.6186 0.7454 C 0 0 1.4537 -6.9020 0.9660 C 0 0 -1.3682 -5.3030 1.6016 C 0 0 2.9582 3.9955 2.1555 C 0 0 -0.0301 4.5016 2.4476 C 0 0 -0.0967 5.6636 2.0826 O 0 0 -0.4112 4.0350 3.6573 O 0 0 -2.6088 3.1085 1.2344 C 0 0 -3.3359 2.5070 2.4149 C 0 0 -2.5156 1.8115 3.2379 O 0 0 -4.5281 2.6739 2.6372 O 0 0 -3.8802 1.0199 -2.0222 C 0 0 -3.7676 2.4783 -2.4576 C 0 0 -4.1276 2.6211 -3.9111 C 0 0 -5.4654 2.7686 -4.0711 O 0 0 -3.3272 2.5834 -4.8345 O 0 0 -4.3382 -1.2061 -0.9200 H 0 0 -4.6655 -0.7441 1.1513 C 0 0 -4.1847 1.4684 0.0407 H 0 0 0.6555 0.8297 -0.2699 H 0 0 4.1798 1.9086 0.7906 H 0 0 2.9621 -3.8509 -1.5307 H 0 0 0.0842 -1.8189 -1.0304 H 0 0 -3.0853 -3.2509 0.0277 H 0 0 -0.5906 -0.4142 0.4609 H 0 0 -1.5101 1.2323 -1.2212 H 0 0 5.2869 1.7921 -1.4811 H 0 0 6.0338 0.5151 -2.4065 H 0 0 7.1859 -0.3457 -0.3575 H 0 0 6.4343 0.9372 0.6070 H 0 0 7.5809 1.3503 -0.6767 H 0 0 5.3692 -3.1866 -1.8146 H 0 0 5.9844 -1.7764 -2.6714 H 0 0 4.5080 -2.5595 -3.2388 H 0 0 2.8211 -5.3644 0.7911 H 0 0 2.2378 -7.6168 1.1945 H 0 0 0.4409 -7.2814 0.9094 H 0 0 -2.2428 -4.7811 2.0034 H 0 0 -0.8052 -5.6889 2.4571 H 0 0 -1.7247 -6.1459 1.0016 H 0 0 3.5528 3.3640 2.8240 H 0 0 2.5962 4.8428 2.7454 H 0 0 3.6170 4.3965 1.3781 H 0 0 -0.7697 4.7472 4.2287 H 0 0 -3.3358 3.3516 0.4529 H 0 0 -2.2289 4.0794 1.5489 H 0 0 -2.9964 1.4488 4.0121 H 0 0 -4.9094 0.6802 -2.1984 H 0 0 -3.2408 0.3907 -2.6552 H 0 0 -2.7515 2.8656 -2.3282 H 0 0 -4.4242 3.1230 -1.8622 H 0 0 -5.7135 2.8484 -5.0168 H 0 0 -5.6241 -0.2355 1.0037 H 0 0 -4.1628 -0.2817 2.0067 H 0 0 -4.8800 -1.7850 1.4173 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 181 > 8.70331000000002 > 132.29552 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6363 3.1587 2.2628 C 0 0 -0.1649 2.3022 1.3775 C 0 0 0.7905 1.5996 0.6684 N 0 0 2.0768 1.8642 1.0638 C 0 0 1.9547 2.9211 2.0698 C 0 0 3.2161 1.2892 0.6529 C 0 0 3.1752 0.1188 -0.2527 C 0 0 2.2769 -0.8240 -0.2208 N 0 0 2.6645 -1.7369 -1.1750 C 0 0 3.8786 -1.2397 -1.8033 C 0 0 4.2520 -0.0802 -1.2398 C 0 0 2.0503 -2.9042 -1.4357 C 0 0 0.9016 -3.3495 -0.7270 C 0 0 -0.2013 -2.5289 -0.6941 N 0 0 -1.2223 -3.0995 0.0292 C 0 0 -0.7983 -4.3679 0.4022 C 0 0 0.5506 -4.5206 -0.0734 C 0 0 -2.4557 -2.4099 0.1898 C 0 0 -2.5816 -1.0769 0.3113 C 0 0 -1.6164 -0.1090 0.3469 N 0 0 -2.0571 1.2580 0.1307 C 0 0 3 0 0 0 -3.5943 1.0633 -0.0982 C 0 0 2 0 0 0 -3.9249 -0.3817 0.3830 C 0 0 2 0 0 0 -1.5110 2.1738 1.2381 C 0 0 5.3843 0.8365 -1.5331 C 0 0 6.5985 0.5405 -0.6656 C 0 0 4.5751 -1.9690 -2.9023 C 0 0 1.3551 -5.6929 0.1043 C 0 0 2.6919 -5.7696 0.1065 C 0 0 -1.5889 -5.3774 1.1628 C 0 0 3.1320 3.5778 2.7058 C 0 0 0.1690 4.2087 3.1656 C 0 0 -0.2494 5.2978 2.8102 O 0 0 0.2666 3.7854 4.4461 O 0 0 -2.5171 2.9278 2.0751 C 0 0 -3.1283 4.1098 1.3547 C 0 0 -2.2677 4.7149 0.5025 O 0 0 -4.2665 4.5128 1.5581 O 0 0 -3.9872 1.2908 -1.5804 C 0 0 -3.3698 0.3398 -2.6050 C 0 0 -3.7592 0.7539 -3.9986 C 0 0 -4.9751 0.2576 -4.3341 O 0 0 -3.0839 1.4646 -4.7291 O 0 0 -4.6610 -0.8549 -0.2773 H 0 0 -4.4713 -0.4031 1.8111 C 0 0 -4.1921 1.7856 0.4633 H 0 0 0.5768 0.9500 -0.0718 H 0 0 4.1855 1.6111 1.0151 H 0 0 2.4678 -3.5889 -2.1686 H 0 0 -0.2505 -1.6247 -1.1438 H 0 0 -3.3566 -3.0186 0.2141 H 0 0 -0.6426 -0.3615 0.4341 H 0 0 -1.6160 1.6293 -0.8037 H 0 0 5.0746 1.8782 -1.3919 H 0 0 5.6722 0.7561 -2.5876 H 0 0 6.9656 -0.4778 -0.8336 H 0 0 6.3688 0.6468 0.3995 H 0 0 7.4106 1.2344 -0.9053 H 0 0 4.8775 -2.9683 -2.5719 H 0 0 5.4803 -1.4515 -3.2336 H 0 0 3.9186 -2.0727 -3.7725 H 0 0 0.8220 -6.6243 0.2867 H 0 0 3.1783 -6.7268 0.2667 H 0 0 3.3344 -4.9080 -0.0278 H 0 0 -2.4969 -4.9441 1.5932 H 0 0 -0.9986 -5.7881 1.9884 H 0 0 -1.8845 -6.1998 0.5035 H 0 0 3.7185 2.8486 3.2743 H 0 0 2.8409 4.3749 3.3964 H 0 0 3.7789 4.0279 1.9454 H 0 0 -0.0433 4.4660 5.0808 H 0 0 -2.1008 3.2914 3.0150 H 0 0 -3.3217 2.2526 2.3799 H 0 0 -2.6728 5.4943 0.0658 H 0 0 -3.7328 2.3248 -1.8499 H 0 0 -5.0810 1.2277 -1.6584 H 0 0 -3.6888 -0.6961 -2.4493 H 0 0 -2.2759 0.3412 -2.5586 H 0 0 -5.2454 0.5331 -5.2359 H 0 0 -5.3786 0.2053 1.8864 H 0 0 -3.7450 -0.0247 2.5377 H 0 0 -4.7308 -1.4250 2.1095 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 182 > 8.71018000000001 > 132.30239 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2048 3.1066 2.0668 C 0 0 -0.4450 2.1467 1.1645 C 0 0 0.6228 1.4980 0.5736 N 0 0 1.8439 1.8876 1.0615 C 0 0 1.5494 2.9715 2.0005 C 0 0 3.0568 1.3896 0.7824 C 0 0 3.1874 0.1708 -0.0485 C 0 0 2.3683 -0.8419 -0.0245 N 0 0 2.9187 -1.7822 -0.8651 C 0 0 4.1459 -1.2270 -1.4168 C 0 0 4.3580 0.0062 -0.9307 C 0 0 2.4329 -3.0168 -1.0835 C 0 0 1.2560 -3.5104 -0.4562 C 0 0 0.0905 -2.7950 -0.5756 N 0 0 -0.9297 -3.4012 0.1186 C 0 0 -0.4312 -4.5948 0.6295 C 0 0 0.9515 -4.6694 0.2415 C 0 0 -2.2248 -2.8130 0.1404 C 0 0 -2.4672 -1.4909 0.1577 C 0 0 -1.5910 -0.4435 0.1938 N 0 0 -2.1242 0.8622 -0.1584 C 0 0 3 0 0 0 -3.6129 0.5183 -0.5038 C 0 0 2 0 0 0 -3.8613 -0.9075 0.0900 C 0 0 2 0 0 0 -1.7583 1.8925 0.9225 C 0 0 5.4581 0.9806 -1.1554 C 0 0 5.0472 2.1021 -2.0980 C 0 0 5.0007 -1.9739 -2.3848 C 0 0 1.9213 -5.6875 0.5139 C 0 0 1.6884 -6.9905 0.7125 C 0 0 -1.2061 -5.5766 1.4404 C 0 0 2.6064 3.7361 2.7212 C 0 0 -0.4133 4.1199 2.9174 C 0 0 -0.5974 4.0007 4.1173 O 0 0 -0.7134 5.2123 2.1816 O 0 0 -2.8942 2.5950 1.6283 C 0 0 -3.5461 3.6699 0.7884 C 0 0 -2.6554 4.3783 0.0560 O 0 0 -4.7458 3.9136 0.8069 O 0 0 -3.8603 0.4857 -2.0371 C 0 0 -3.8938 1.8677 -2.6964 C 0 0 -2.5489 2.3690 -3.1533 C 0 0 -1.9985 1.5416 -4.0752 O 0 0 -2.0260 3.4068 -2.7733 O 0 0 -4.5060 -1.4996 -0.5705 H 0 0 -4.5029 -0.8601 1.4765 C 0 0 -4.3300 1.2280 -0.0847 H 0 0 0.5276 0.7967 -0.1441 H 0 0 3.9617 1.8052 1.2103 H 0 0 2.9803 -3.7155 -1.7102 H 0 0 0.0019 -1.9315 -1.0939 H 0 0 -3.0715 -3.4955 0.1476 H 0 0 -0.6072 -0.6044 0.3558 H 0 0 -1.6171 1.1852 -1.0728 H 0 0 6.3369 0.4763 -1.5720 H 0 0 5.7892 1.4026 -0.2003 H 0 0 4.2064 2.6778 -1.6980 H 0 0 4.7549 1.7078 -3.0773 H 0 0 5.8838 2.7921 -2.2492 H 0 0 5.4035 -2.8811 -1.9224 H 0 0 5.8488 -1.3787 -2.7352 H 0 0 4.4217 -2.2604 -3.2692 H 0 0 2.9652 -5.3788 0.5324 H 0 0 2.5172 -7.6661 0.8986 H 0 0 0.6966 -7.4237 0.6807 H 0 0 -0.6088 -5.9521 2.2771 H 0 0 -1.5177 -6.4215 0.8182 H 0 0 -2.1067 -5.1242 1.8680 H 0 0 3.1958 3.0702 3.3601 H 0 0 2.1899 4.5196 3.3613 H 0 0 3.2812 4.2228 2.0094 H 0 0 -1.1214 5.9197 2.7249 H 0 0 -2.5947 3.0516 2.5721 H 0 0 -3.6593 1.8670 1.9117 H 0 0 -3.0907 5.0864 -0.4646 H 0 0 -4.8464 0.0330 -2.2058 H 0 0 -3.1303 -0.1704 -2.5260 H 0 0 -4.3396 2.6116 -2.0271 H 0 0 -4.5320 1.8346 -3.5886 H 0 0 -1.1290 1.8707 -4.3884 H 0 0 -5.4493 -0.3101 1.4463 H 0 0 -3.8532 -0.3852 2.2186 H 0 0 -4.7189 -1.8731 1.8349 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 183 > 8.76213000000001 > 132.35434 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6868 3.1246 2.3861 C 0 0 -0.1025 2.2917 1.4680 C 0 0 0.8619 1.5823 0.7779 N 0 0 2.1389 1.8118 1.2228 C 0 0 2.0049 2.8557 2.2409 C 0 0 3.2796 1.2173 0.8450 C 0 0 3.2483 0.0632 -0.0817 C 0 0 2.3325 -0.8628 -0.0945 N 0 0 2.7443 -1.7771 -1.0369 C 0 0 3.9942 -1.2993 -1.6088 C 0 0 4.3549 -0.1404 -1.0354 C 0 0 2.1256 -2.9352 -1.3261 C 0 0 0.9371 -3.3649 -0.6749 C 0 0 -0.1490 -2.5255 -0.6502 N 0 0 -1.1902 -3.0921 0.0464 C 0 0 -0.7944 -4.3741 0.4121 C 0 0 0.5467 -4.5516 -0.0738 C 0 0 -2.4153 -2.3857 0.2003 C 0 0 -2.5274 -1.0521 0.3272 C 0 0 -1.5531 -0.0941 0.3806 N 0 0 -1.9779 1.2788 0.1686 C 0 0 3 0 0 0 -3.5126 1.0990 -0.0886 C 0 0 2 0 0 0 -3.8646 -0.3438 0.3833 C 0 0 2 0 0 0 -1.4462 2.1808 1.2945 C 0 0 5.5382 0.7360 -1.2398 C 0 0 5.2021 1.9676 -2.0675 C 0 0 4.7206 -2.0388 -2.6816 C 0 0 1.4095 -5.6893 0.0333 C 0 0 1.0393 -6.9747 0.0814 C 0 0 -1.6227 -5.3483 1.1782 C 0 0 3.1728 3.4709 2.9333 C 0 0 0.2207 4.1699 3.2946 C 0 0 0.1947 4.0751 4.5104 O 0 0 -0.1377 5.2630 2.5853 O 0 0 -2.4639 2.9391 2.1147 C 0 0 -3.0636 4.1316 1.3996 C 0 0 -2.2713 4.6261 0.4200 O 0 0 -4.1402 4.6292 1.7054 O 0 0 -3.8753 1.3333 -1.5775 C 0 0 -3.2432 0.3820 -2.5926 C 0 0 -3.6351 0.7787 -3.9906 C 0 0 -2.8115 1.7411 -4.4736 O 0 0 -4.5839 0.3162 -4.6073 O 0 0 -4.5963 -0.8070 -0.2891 H 0 0 -4.4309 -0.3660 1.8035 C 0 0 -4.1143 1.8257 0.4633 H 0 0 0.6597 0.9458 0.0233 H 0 0 4.2412 1.5103 1.2501 H 0 0 2.5695 -3.6276 -2.0361 H 0 0 -0.1720 -1.6104 -1.0797 H 0 0 -3.3240 -2.9833 0.2104 H 0 0 -0.5835 -0.3566 0.4828 H 0 0 -1.5166 1.6547 -0.7542 H 0 0 6.3413 0.1845 -1.7407 H 0 0 5.9530 1.0418 -0.2730 H 0 0 4.4457 2.5892 -1.5776 H 0 0 4.8242 1.6875 -3.0568 H 0 0 6.0978 2.5806 -2.2105 H 0 0 5.0491 -3.0187 -2.3199 H 0 0 5.6081 -1.5022 -3.0288 H 0 0 4.0740 -2.1875 -3.5530 H 0 0 2.4809 -5.4958 0.0431 H 0 0 1.7923 -7.7536 0.1468 H 0 0 0.0041 -7.2905 0.0383 H 0 0 -1.0167 -5.8860 1.9141 H 0 0 -2.0816 -6.0733 0.4989 H 0 0 -2.4249 -4.8474 1.7298 H 0 0 3.7219 2.7160 3.5056 H 0 0 2.8752 4.2587 3.6317 H 0 0 3.8566 3.9224 2.2068 H 0 0 -0.4467 5.9913 3.1652 H 0 0 -2.0565 3.2960 3.0611 H 0 0 -3.2765 2.2665 2.4033 H 0 0 -2.6709 5.4103 -0.0128 H 0 0 -3.6107 2.3673 -1.8365 H 0 0 -4.9676 1.2757 -1.6790 H 0 0 -3.5785 -0.6493 -2.4402 H 0 0 -2.1502 0.3687 -2.5304 H 0 0 -3.0651 2.0174 -5.3799 H 0 0 -5.3312 0.2537 1.8700 H 0 0 -3.7097 -0.0016 2.5424 H 0 0 -4.7076 -1.3861 2.0925 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 184 > 8.79988 > 132.39209 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3430 2.8005 2.7529 C 0 0 -0.9543 1.7726 1.8904 C 0 0 0.1355 1.2370 1.2228 N 0 0 1.3327 1.8273 1.5622 C 0 0 0.9897 2.8546 2.5487 C 0 0 2.5898 1.5814 1.1644 C 0 0 2.9764 0.4807 0.2572 C 0 0 2.2338 -0.5320 -0.0773 N 0 0 3.0351 -1.3339 -0.8595 C 0 0 4.3341 -0.6965 -0.9823 C 0 0 4.3496 0.4534 -0.2928 C 0 0 2.6826 -2.5163 -1.3903 C 0 0 1.3911 -3.0899 -1.2484 C 0 0 0.2957 -2.2643 -1.3466 N 0 0 -0.8640 -2.9915 -1.3212 C 0 0 -0.5243 -4.3263 -1.1765 C 0 0 0.9099 -4.3843 -1.1129 C 0 0 -2.0835 -2.3159 -1.5428 C 0 0 -2.4971 -1.2530 -0.8347 C 0 0 -1.9381 -0.6189 0.2598 N 0 0 -2.8385 0.3490 0.8611 C 0 0 3 0 0 0 -3.6915 0.7746 -0.3709 C 0 0 2 0 0 0 -3.8061 -0.5479 -1.1771 C 0 0 2 0 0 0 -2.2647 1.4398 1.7651 C 0 0 5.4157 1.4795 -0.1413 C 0 0 6.2540 1.2538 1.1082 C 0 0 5.4527 -1.2862 -1.7741 C 0 0 1.6777 -5.5865 -0.9826 C 0 0 2.9044 -5.7093 -0.4598 C 0 0 -1.4676 -5.4777 -1.1175 C 0 0 1.9989 3.7388 3.2044 C 0 0 -0.9557 3.6680 3.7568 C 0 0 -1.3266 4.8131 3.5620 O 0 0 -0.9930 3.0232 4.9458 O 0 0 -3.3696 2.0528 2.6244 C 0 0 -4.1384 3.1512 1.9318 C 0 0 -3.3509 4.2073 1.6219 O 0 0 -5.3380 3.1098 1.6940 O 0 0 -3.1572 1.9590 -1.2193 C 0 0 -1.7919 1.8455 -1.9017 C 0 0 -1.7853 1.1057 -3.2151 C 0 0 -2.7165 1.5890 -4.0719 O 0 0 -0.9963 0.2166 -3.5037 O 0 0 -3.8884 -0.3489 -2.2508 H 0 0 -5.0221 -1.3727 -0.7445 C 0 0 -4.6873 1.0778 -0.0226 H 0 0 0.0644 0.4961 0.5428 H 0 0 3.4041 2.1798 1.5586 H 0 0 3.4114 -3.0958 -1.9502 H 0 0 0.3415 -1.2632 -1.4845 H 0 0 -2.7168 -2.6988 -2.3394 H 0 0 -1.1895 -1.0676 0.7730 H 0 0 -3.4852 -0.2565 1.5137 H 0 0 4.9775 2.4836 -0.1201 H 0 0 6.0758 1.4713 -1.0163 H 0 0 6.7560 0.2807 1.0762 H 0 0 5.6442 1.2909 2.0165 H 0 0 7.0250 2.0268 1.1889 H 0 0 5.7146 -2.2787 -1.3921 H 0 0 6.3595 -0.6761 -1.7301 H 0 0 5.1712 -1.3809 -2.8281 H 0 0 1.2008 -6.5075 -1.3130 H 0 0 3.3740 -6.6863 -0.4042 H 0 0 3.4625 -4.8699 -0.0625 H 0 0 -2.5052 -5.1465 -1.0082 H 0 0 -1.2355 -6.1228 -0.2640 H 0 0 -1.3964 -6.0730 -2.0334 H 0 0 2.7347 3.1427 3.7544 H 0 0 1.5470 4.4340 3.9182 H 0 0 2.5251 4.3413 2.4565 H 0 0 -1.3779 3.5828 5.6538 H 0 0 -3.0290 2.4257 3.5885 H 0 0 -4.0934 1.2750 2.9021 H 0 0 -3.8555 4.9236 1.1811 H 0 0 -3.1141 2.8423 -0.5759 H 0 0 -3.9217 2.1934 -1.9710 H 0 0 -1.0496 1.3903 -1.2453 H 0 0 -1.4201 2.8542 -2.1232 H 0 0 -2.6924 1.1261 -4.9364 H 0 0 -5.9461 -0.8109 -0.9183 H 0 0 -4.9856 -1.6411 0.3167 H 0 0 -5.0876 -2.3028 -1.3194 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 185 > 8.90747000000002 > 132.49968 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4252 3.6702 0.7254 C 0 0 -0.3103 2.4009 0.7443 C 0 0 0.5957 1.5108 1.2882 N 0 0 1.8460 2.0477 1.4578 C 0 0 1.6863 3.4773 1.1790 C 0 0 2.9938 1.4166 1.7422 C 0 0 3.0464 -0.0642 1.7138 C 0 0 2.4225 -0.8188 0.8530 N 0 0 2.8345 -2.1051 1.1203 C 0 0 3.7436 -2.0544 2.2559 C 0 0 3.9255 -0.7845 2.6512 C 0 0 2.5023 -3.1992 0.4115 C 0 0 1.6604 -3.1563 -0.7338 C 0 0 0.3969 -2.6374 -0.6058 N 0 0 -0.2513 -2.6126 -1.8200 C 0 0 0.5753 -3.2503 -2.7386 C 0 0 1.7766 -3.6171 -2.0362 C 0 0 -1.5630 -2.0607 -1.9161 C 0 0 -1.9958 -1.0082 -1.1972 C 0 0 -1.2770 -0.2562 -0.3028 N 0 0 -2.0427 0.6512 0.5308 C 0 0 3 0 0 0 -3.4838 0.1029 0.2791 C 0 0 2 0 0 0 -3.4214 -0.4531 -1.1766 C 0 0 2 0 0 0 -1.5348 2.0695 0.2551 C 0 0 4.7197 -0.2023 3.7640 C 0 0 6.1176 0.2009 3.3195 C 0 0 4.3695 -3.2740 2.8436 C 0 0 2.9444 -4.2894 -2.5208 C 0 0 2.9990 -5.1939 -3.5060 C 0 0 0.2581 -3.4697 -4.1782 C 0 0 2.7747 4.4732 1.3864 C 0 0 -0.1046 4.9956 0.3988 C 0 0 -0.9207 5.5874 1.0889 O 0 0 0.4168 5.4750 -0.7555 O 0 0 -2.3518 2.9984 -0.6073 C 0 0 -1.6951 3.2213 -1.9573 C 0 0 -2.2535 4.2740 -2.6114 O 0 0 -0.8021 2.5381 -2.4396 O 0 0 -4.6522 1.0397 0.6086 C 0 0 -5.7896 0.3256 1.3479 C 0 0 -6.9392 1.2607 1.6486 C 0 0 -7.9343 0.6241 2.3199 O 0 0 -6.9929 2.4426 1.3385 O 0 0 -3.4765 0.3779 -1.8919 H 0 0 -4.5364 -1.4446 -1.4866 C 0 0 -3.5785 -0.7733 0.9433 H 0 0 0.4153 0.5242 1.3924 H 0 0 3.9286 1.9480 1.8773 H 0 0 2.9393 -4.1627 0.6585 H 0 0 0.0100 -2.2870 0.2601 H 0 0 -2.2375 -2.5379 -2.6208 H 0 0 -0.2703 -0.3247 -0.2483 H 0 0 -1.8333 0.4330 1.5880 H 0 0 4.8012 -0.9221 4.5865 H 0 0 4.2011 0.6671 4.1843 H 0 0 6.0868 0.9529 2.5246 H 0 0 6.6789 -0.6632 2.9479 H 0 0 6.6729 0.6251 4.1623 H 0 0 4.9706 -3.7997 2.0942 H 0 0 3.6016 -3.9587 3.2185 H 0 0 5.0334 -3.0359 3.6800 H 0 0 3.8838 -4.0703 -2.0158 H 0 0 3.9480 -5.6479 -3.7731 H 0 0 2.1234 -5.5209 -4.0535 H 0 0 1.1356 -3.2859 -4.8059 H 0 0 -0.0843 -4.4966 -4.3390 H 0 0 -0.5301 -2.7932 -4.5242 H 0 0 3.1307 4.4433 2.4216 H 0 0 3.6193 4.2643 0.7218 H 0 0 2.4437 5.4968 1.1871 H 0 0 1.0522 4.8846 -1.2149 H 0 0 -2.5094 3.9505 -0.0947 H 0 0 -3.3360 2.5970 -0.8331 H 0 0 -2.9733 4.7305 -2.1258 H 0 0 -5.0570 1.4869 -0.3067 H 0 0 -4.3046 1.8611 1.2470 H 0 0 -5.4158 -0.0684 2.2998 H 0 0 -6.1751 -0.5024 0.7457 H 0 0 -7.7658 -0.3243 2.5069 H 0 0 -4.4435 -1.8391 -2.5037 H 0 0 -5.5153 -0.9600 -1.4228 H 0 0 -4.5282 -2.2915 -0.7922 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 186 > 9.03121000000002 > 132.62342 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4682 2.9092 2.5118 C 0 0 -1.0498 1.8147 1.7126 C 0 0 0.0610 1.2357 1.1221 N 0 0 1.2436 1.8662 1.4384 C 0 0 0.8698 2.9557 2.3429 C 0 0 2.5072 1.6178 1.0644 C 0 0 2.9103 0.4874 0.2015 C 0 0 2.1846 -0.5499 -0.0941 N 0 0 2.9909 -1.3545 -0.8678 C 0 0 4.2768 -0.6962 -1.0207 C 0 0 4.2793 0.4698 -0.3589 C 0 0 2.6583 -2.5536 -1.3724 C 0 0 1.3899 -3.1693 -1.2010 C 0 0 0.2585 -2.3886 -1.2668 N 0 0 -0.8694 -3.1657 -1.2225 C 0 0 -0.4681 -4.4859 -1.0914 C 0 0 0.9667 -4.4836 -1.0623 C 0 0 -2.1332 -2.5619 -1.4108 C 0 0 -2.5639 -1.4620 -0.7731 C 0 0 -1.9679 -0.6813 0.2012 N 0 0 -2.8927 0.2736 0.7853 C 0 0 3 0 0 0 -3.8697 0.5160 -0.4022 C 0 0 2 0 0 0 -3.9529 -0.8911 -1.0582 C 0 0 2 0 0 0 -2.3542 1.4663 1.5727 C 0 0 5.3286 1.5179 -0.2426 C 0 0 6.1660 1.3538 1.0174 C 0 0 5.3989 -1.2845 -1.8092 C 0 0 1.7867 -5.6539 -0.9611 C 0 0 3.0222 -5.7329 -0.4511 C 0 0 -1.3590 -5.6781 -1.0171 C 0 0 1.8567 3.8902 2.9611 C 0 0 -1.1130 3.8364 3.4397 C 0 0 -1.4768 4.9668 3.1629 O 0 0 -1.1904 3.2656 4.6641 O 0 0 -3.4871 2.1554 2.3329 C 0 0 -4.1875 3.2352 1.5439 C 0 0 -3.3347 4.1934 1.1132 O 0 0 -5.3937 3.2637 1.3389 O 0 0 -3.5127 1.6255 -1.4273 C 0 0 -2.3658 1.4097 -2.4173 C 0 0 -1.0322 1.8753 -1.9015 C 0 0 -0.0755 0.9387 -2.1123 O 0 0 -0.8175 2.9671 -1.3949 O 0 0 -4.1436 -0.8131 -2.1350 H 0 0 -5.0589 -1.7470 -0.4331 C 0 0 -4.8506 0.7910 0.0085 H 0 0 0.0111 0.4693 0.4696 H 0 0 3.3088 2.2524 1.4264 H 0 0 3.3961 -3.1222 -1.9322 H 0 0 0.2595 -1.3858 -1.3995 H 0 0 -2.8067 -3.0571 -2.1066 H 0 0 -1.1716 -1.0487 0.7074 H 0 0 -3.4429 -0.3149 1.5361 H 0 0 4.8746 2.5148 -0.2613 H 0 0 5.9931 1.4873 -1.1138 H 0 0 6.6832 0.3882 1.0251 H 0 0 5.5528 1.4170 1.9221 H 0 0 6.9246 2.1415 1.0701 H 0 0 6.2971 -0.6607 -1.7836 H 0 0 5.1113 -1.4034 -2.8591 H 0 0 5.6784 -2.2654 -1.4102 H 0 0 1.3464 -6.5885 -1.3043 H 0 0 3.5339 -6.6895 -0.4179 H 0 0 3.5469 -4.8771 -0.0431 H 0 0 -2.4010 -5.3951 -0.8374 H 0 0 -1.0529 -6.3394 -0.2001 H 0 0 -1.3162 -6.2409 -1.9550 H 0 0 2.5881 3.3385 3.5609 H 0 0 1.3837 4.6230 3.6216 H 0 0 2.3910 4.4512 2.1870 H 0 0 -1.5993 3.8669 5.3224 H 0 0 -3.1854 2.5691 3.2938 H 0 0 -4.2476 1.4120 2.6075 H 0 0 -3.7983 4.8991 0.6143 H 0 0 -3.3713 2.5765 -0.9097 H 0 0 -4.4166 1.7627 -2.0382 H 0 0 -2.5547 2.0130 -3.3153 H 0 0 -2.3020 0.3777 -2.7688 H 0 0 0.8039 1.2367 -1.7963 H 0 0 -6.0347 -1.2685 -0.5686 H 0 0 -4.9071 -1.9046 0.6398 H 0 0 -5.1049 -2.7325 -0.9089 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 187 > 9.04678000000001 > 132.63899 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3727 3.5644 1.7712 C 0 0 -0.3878 2.6349 0.9254 C 0 0 0.5980 1.9107 0.2824 N 0 0 1.8670 2.2216 0.6986 C 0 0 1.7000 3.3472 1.6207 C 0 0 3.0228 1.6192 0.3856 C 0 0 3.0204 0.3564 -0.3882 C 0 0 2.1208 -0.5812 -0.2923 N 0 0 2.5648 -1.6039 -1.0991 C 0 0 3.8070 -1.1749 -1.7230 C 0 0 4.1459 0.0491 -1.2891 C 0 0 1.9816 -2.8080 -1.2308 C 0 0 0.7976 -3.1788 -0.5368 C 0 0 -0.3148 -2.3851 -0.6557 N 0 0 -1.3578 -2.8869 0.0867 C 0 0 -0.9277 -4.0822 0.6511 C 0 0 0.4345 -4.2751 0.2307 C 0 0 -2.6094 -2.2111 0.0851 C 0 0 -2.7508 -0.8741 0.0681 C 0 0 -1.7895 0.0975 0.1070 N 0 0 -2.2046 1.4358 -0.2686 C 0 0 3 0 0 0 -3.7035 1.2126 -0.6505 C 0 0 2 0 0 0 -4.0924 -0.1862 -0.0806 C 0 0 2 0 0 0 -1.7277 2.4378 0.7943 C 0 0 5.2878 0.9347 -1.6343 C 0 0 6.4612 0.7507 -0.6837 C 0 0 4.5623 -2.0271 -2.6867 C 0 0 1.3376 -5.3463 0.5271 C 0 0 1.0179 -6.6199 0.7866 C 0 0 -1.7442 -4.9641 1.5322 C 0 0 2.8470 4.0637 2.2473 C 0 0 -0.1409 4.6387 2.6187 C 0 0 -0.5072 5.7293 2.2145 O 0 0 -0.1336 4.2427 3.9113 O 0 0 -2.7479 3.1863 1.6177 C 0 0 -2.8277 2.6305 3.0228 C 0 0 -3.6724 3.3870 3.7710 O 0 0 -2.2410 1.6491 3.4540 O 0 0 -3.9566 1.3138 -2.1833 C 0 0 -3.3272 0.2601 -3.1007 C 0 0 -1.8928 0.5507 -3.4596 C 0 0 -1.1175 -0.5493 -3.3005 O 0 0 -1.4724 1.6258 -3.8631 O 0 0 -4.7438 -0.7245 -0.7791 H 0 0 -4.8159 -0.0817 1.2606 C 0 0 -4.3551 1.9770 -0.2234 H 0 0 0.4120 1.1748 -0.3810 H 0 0 3.9757 1.9751 0.7597 H 0 0 2.4511 -3.5772 -1.8375 H 0 0 -0.3583 -1.5422 -1.2128 H 0 0 -3.5023 -2.8315 0.0787 H 0 0 -0.8259 -0.1385 0.2990 H 0 0 -1.6751 1.7245 -1.1823 H 0 0 4.9687 1.9829 -1.6285 H 0 0 5.6238 0.7355 -2.6583 H 0 0 6.8417 -0.2758 -0.7203 H 0 0 6.1812 0.9713 0.3513 H 0 0 7.2794 1.4229 -0.9611 H 0 0 4.8551 -2.9728 -2.2183 H 0 0 5.4789 -1.5429 -3.0366 H 0 0 3.9507 -2.2487 -3.5677 H 0 0 2.4009 -5.1121 0.5097 H 0 0 1.8010 -7.3450 0.9838 H 0 0 -0.0028 -6.9817 0.7933 H 0 0 -1.1472 -5.3465 2.3660 H 0 0 -2.1400 -5.8102 0.9620 H 0 0 -2.5918 -4.4240 1.9666 H 0 0 3.4340 3.3811 2.8707 H 0 0 2.5219 4.8919 2.8843 H 0 0 3.5035 4.4836 1.4779 H 0 0 -0.4689 4.9429 4.5109 H 0 0 -3.7484 3.1475 1.1900 H 0 0 -2.4986 4.2489 1.6626 H 0 0 -3.7457 3.0492 4.6890 H 0 0 -3.6651 2.3183 -2.5160 H 0 0 -5.0441 1.2542 -2.3275 H 0 0 -3.8736 0.2423 -4.0521 H 0 0 -3.4178 -0.7463 -2.6836 H 0 0 -0.1817 -0.3732 -3.5365 H 0 0 -5.7296 0.5137 1.1610 H 0 0 -4.1927 0.3797 2.0301 H 0 0 -5.1043 -1.0748 1.6223 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 188 > 9.10443000000001 > 132.69664 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4946 3.1809 2.2678 C 0 0 -0.2778 2.3306 1.3514 C 0 0 0.7004 1.6257 0.6762 N 0 0 1.9715 1.8762 1.1266 C 0 0 1.8171 2.9279 2.1336 C 0 0 3.1215 1.2924 0.7611 C 0 0 3.1075 0.1257 -0.1502 C 0 0 2.2052 -0.8137 -0.1493 N 0 0 2.6309 -1.7363 -1.0774 C 0 0 3.8728 -1.2480 -1.6575 C 0 0 4.2164 -0.0755 -1.1015 C 0 0 2.0297 -2.9086 -1.3462 C 0 0 0.8475 -3.3418 -0.6862 C 0 0 -0.2500 -2.5178 -0.6833 N 0 0 -1.2846 -3.0799 0.0259 C 0 0 -0.8718 -4.3469 0.4240 C 0 0 0.4725 -4.5184 -0.0564 C 0 0 -2.5184 -2.3846 0.1600 C 0 0 -2.6470 -1.0489 0.2452 C 0 0 -1.6842 -0.0782 0.2680 N 0 0 -2.1274 1.2858 0.0405 C 0 0 3 0 0 0 -3.6538 1.0786 -0.2314 C 0 0 2 0 0 0 -3.9925 -0.3546 0.2805 C 0 0 2 0 0 0 -1.6186 2.2052 1.1642 C 0 0 5.3859 0.8159 -1.3191 C 0 0 5.0305 2.0300 -2.1645 C 0 0 4.6089 -1.9922 -2.7204 C 0 0 1.3508 -5.6411 0.0795 C 0 0 0.9981 -6.9297 0.1616 C 0 0 -1.6876 -5.3125 1.2137 C 0 0 2.9720 3.5626 2.8301 C 0 0 0.0091 4.2235 3.1689 C 0 0 -0.0418 4.1253 4.3837 O 0 0 -0.3360 5.3179 2.4552 O 0 0 -2.6524 2.9694 1.9580 C 0 0 -3.2509 4.1426 1.2112 C 0 0 -2.4298 4.6506 0.2627 O 0 0 -4.3502 4.6167 1.4696 O 0 0 -4.0312 1.2806 -1.7265 C 0 0 -3.4935 0.2849 -2.7589 C 0 0 -2.0754 0.5607 -3.1873 C 0 0 -1.3315 -0.5722 -3.1677 O 0 0 -1.6437 1.6514 -3.5322 O 0 0 -4.7190 -0.8433 -0.3791 H 0 0 -4.5608 -0.3467 1.7001 C 0 0 -4.2646 1.8107 0.3037 H 0 0 0.5124 0.9837 -0.0774 H 0 0 4.0775 1.6012 1.1676 H 0 0 2.4828 -3.6069 -2.0444 H 0 0 -0.2852 -1.6149 -1.1370 H 0 0 -3.4197 -2.9927 0.1890 H 0 0 -0.7123 -0.3259 0.3836 H 0 0 -1.6622 1.6682 -0.8739 H 0 0 6.1973 0.2695 -1.8125 H 0 0 5.7962 1.1421 -0.3571 H 0 0 4.2649 2.6469 -1.6830 H 0 0 4.6563 1.7298 -3.1492 H 0 0 5.9166 2.6545 -2.3171 H 0 0 4.9540 -2.9610 -2.3443 H 0 0 5.4869 -1.4466 -3.0777 H 0 0 3.9631 -2.1647 -3.5879 H 0 0 2.4194 -5.4328 0.0829 H 0 0 1.7618 -7.6963 0.2465 H 0 0 -0.0327 -7.2606 0.1279 H 0 0 -1.0757 -5.8222 1.9644 H 0 0 -2.1347 -6.0615 0.5527 H 0 0 -2.4981 -4.8090 1.7506 H 0 0 3.5267 2.8188 3.4114 H 0 0 2.6590 4.3512 3.5209 H 0 0 3.6550 4.0180 2.1053 H 0 0 -0.6564 6.0448 3.0307 H 0 0 -2.2614 3.3477 2.9029 H 0 0 -3.4637 2.2962 2.2484 H 0 0 -2.8290 5.4231 -0.1911 H 0 0 -3.7564 2.3025 -2.0177 H 0 0 -5.1276 1.2377 -1.7830 H 0 0 -4.0987 0.3545 -3.6716 H 0 0 -3.5918 -0.7473 -2.4124 H 0 0 -0.4067 -0.4077 -3.4503 H 0 0 -5.4636 0.2708 1.7518 H 0 0 -3.8420 0.0353 2.4322 H 0 0 -4.8344 -1.3613 2.0109 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 189 > 9.26598000000001 > 132.85819 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2817 3.5444 -0.2253 C 0 0 -0.4189 2.2581 -0.3691 C 0 0 0.4789 1.3425 0.1550 N 0 0 1.6883 1.9095 0.5001 C 0 0 1.5077 3.3523 0.3028 C 0 0 2.8520 1.3686 0.8935 C 0 0 3.1297 -0.0829 0.9486 C 0 0 2.3774 -1.0227 0.4584 N 0 0 3.0776 -2.1938 0.6486 C 0 0 4.3255 -1.8731 1.3189 C 0 0 4.4025 -0.5528 1.5440 C 0 0 2.6857 -3.4158 0.2488 C 0 0 1.4409 -3.6690 -0.3867 C 0 0 0.3294 -3.0143 0.0917 N 0 0 -0.7891 -3.3768 -0.6077 C 0 0 -0.4116 -4.3031 -1.5641 C 0 0 1.0050 -4.4959 -1.4124 C 0 0 -2.0244 -2.8480 -0.1780 C 0 0 -2.3279 -1.5410 -0.2377 C 0 0 -1.6178 -0.4918 -0.7865 N 0 0 -2.4068 0.7211 -0.9094 C 0 0 3 0 0 0 -3.3838 0.5480 0.2912 C 0 0 2 0 0 0 -3.6498 -0.9864 0.2838 C 0 0 2 0 0 0 -1.6351 2.0345 -0.9276 C 0 0 5.4753 0.2647 2.1735 C 0 0 5.1148 0.6984 3.5867 C 0 0 5.3292 -2.9147 1.6870 C 0 0 1.7983 -5.3696 -2.2222 C 0 0 2.8297 -6.1242 -1.8241 C 0 0 -1.3043 -4.9871 -2.5400 C 0 0 2.5293 4.3734 0.6813 C 0 0 -0.2362 4.8990 -0.4143 C 0 0 0.1012 5.6580 -1.3073 O 0 0 -1.0991 5.1967 0.5841 O 0 0 -2.3800 3.0978 -1.7289 C 0 0 -1.7288 3.3670 -3.0674 C 0 0 -1.3768 2.2260 -3.7092 O 0 0 -1.5885 4.4821 -3.5509 O 0 0 -4.6957 1.3505 0.1999 C 0 0 -4.6451 2.6891 0.9348 C 0 0 -4.6683 2.5121 2.4304 C 0 0 -5.9089 2.1829 2.8668 O 0 0 -3.6974 2.6408 3.1625 O 0 0 -4.4379 -1.2212 -0.4444 H 0 0 -4.0596 -1.4899 1.6679 C 0 0 -2.8544 0.8021 1.2213 H 0 0 0.3163 0.3470 0.1610 H 0 0 3.6911 2.0182 1.1186 H 0 0 3.3442 -4.2641 0.4029 H 0 0 0.3360 -2.3630 0.8657 H 0 0 -2.7483 -3.5563 0.2138 H 0 0 -0.7981 -0.6723 -1.3531 H 0 0 -2.9626 0.6237 -1.8528 H 0 0 5.6940 1.1435 1.5575 H 0 0 6.4143 -0.2983 2.2128 H 0 0 4.9461 -0.1686 4.2346 H 0 0 4.2113 1.3161 3.6028 H 0 0 5.9306 1.2872 4.0188 H 0 0 4.8856 -3.6557 2.3606 H 0 0 6.1993 -2.4952 2.1995 H 0 0 5.6948 -3.4311 0.7931 H 0 0 1.5056 -5.4603 -3.2664 H 0 0 3.3415 -6.7630 -2.5368 H 0 0 3.1752 -6.1540 -0.7982 H 0 0 -1.2253 -6.0741 -2.4349 H 0 0 -1.0272 -4.7155 -3.5637 H 0 0 -2.3537 -4.7132 -2.3925 H 0 0 2.7839 4.2888 1.7430 H 0 0 2.1809 5.3969 0.5155 H 0 0 3.4418 4.2414 0.0908 H 0 0 -1.4525 6.1081 0.5029 H 0 0 -2.4734 4.0322 -1.1746 H 0 0 -3.4102 2.7974 -1.9471 H 0 0 -0.9796 2.4094 -4.5869 H 0 0 -5.5240 0.7635 0.6139 H 0 0 -4.9538 1.5240 -0.8506 H 0 0 -5.5062 3.3080 0.6559 H 0 0 -3.7550 3.2681 0.6765 H 0 0 -5.9337 2.0617 3.8395 H 0 0 -4.9476 -0.9645 2.0331 H 0 0 -3.2584 -1.3427 2.4005 H 0 0 -4.3018 -2.5571 1.6451 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 190 > 9.28842 > 132.88063 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7444 3.1689 2.2279 C 0 0 0.0311 2.3365 1.2496 C 0 0 1.0368 1.5696 0.6930 N 0 0 2.2659 1.7719 1.2670 C 0 0 2.0611 2.8559 2.2304 C 0 0 3.4183 1.1273 1.0353 C 0 0 3.4493 -0.0556 0.1451 C 0 0 2.5014 -0.9427 0.0388 N 0 0 2.9811 -1.8941 -0.8327 C 0 0 4.3088 -1.4808 -1.2604 C 0 0 4.6570 -0.3357 -0.6532 C 0 0 2.3491 -3.0286 -1.1809 C 0 0 1.0766 -3.4025 -0.6692 C 0 0 0.0379 -2.5082 -0.7814 N 0 0 -1.1220 -3.0269 -0.2554 C 0 0 -0.8435 -4.3269 0.1442 C 0 0 0.5515 -4.5598 -0.1147 C 0 0 -2.3235 -2.2666 -0.2823 C 0 0 -2.3954 -0.9302 -0.1553 C 0 0 -1.4024 -0.0185 0.0592 N 0 0 -1.7239 1.3659 -0.2336 C 0 0 3 0 0 0 -3.2268 1.2715 -0.6858 C 0 0 2 0 0 0 -3.6930 -0.1636 -0.2883 C 0 0 2 0 0 0 -1.2877 2.2728 0.9271 C 0 0 5.8770 0.5056 -0.7669 C 0 0 6.9166 0.1502 0.2855 C 0 0 5.1286 -2.2686 -2.2258 C 0 0 1.2405 -5.7881 0.1491 C 0 0 2.5499 -5.9534 0.3746 C 0 0 -1.8097 -5.2966 0.7348 C 0 0 3.1704 3.4633 3.0195 C 0 0 0.2122 4.2650 3.0349 C 0 0 -0.1008 5.3613 2.6013 O 0 0 0.1135 3.8745 4.3257 O 0 0 -2.3609 3.0824 1.6161 C 0 0 -2.8175 4.2813 0.8135 C 0 0 -1.8312 4.8245 0.0619 O 0 0 -3.9487 4.7462 0.8742 O 0 0 -3.3310 1.5207 -2.2138 C 0 0 -4.7420 1.8743 -2.6908 C 0 0 -5.6756 0.6998 -2.7914 C 0 0 -5.2718 -0.1699 -3.7492 O 0 0 -6.6800 0.5492 -2.1104 O 0 0 -4.3182 -0.6158 -1.0619 H 0 0 -4.4688 -0.1652 1.0289 C 0 0 -3.8544 2.0230 -0.2026 H 0 0 0.8924 0.9098 -0.0550 H 0 0 4.3400 1.4044 1.5333 H 0 0 2.8405 -3.7462 -1.8323 H 0 0 0.1188 -1.5938 -1.2053 H 0 0 -3.2485 -2.8221 -0.4184 H 0 0 -0.4699 -0.3232 0.2983 H 0 0 -1.1239 1.6738 -1.1007 H 0 0 5.6146 1.5664 -0.6838 H 0 0 6.3237 0.3908 -1.7610 H 0 0 7.2455 -0.8894 0.1807 H 0 0 6.5258 0.2818 1.2996 H 0 0 7.7962 0.7930 0.1778 H 0 0 5.3126 -3.2781 -1.8430 H 0 0 6.1052 -1.8108 -2.4093 H 0 0 4.6169 -2.3488 -3.1906 H 0 0 0.6281 -6.6866 0.2012 H 0 0 2.9429 -6.9450 0.5762 H 0 0 3.2563 -5.1323 0.3856 H 0 0 -2.7325 -4.8054 1.0584 H 0 0 -1.3771 -5.7892 1.6117 H 0 0 -2.0719 -6.0634 -0.0011 H 0 0 3.6213 2.7190 3.6840 H 0 0 2.8305 4.2963 3.6420 H 0 0 3.9481 3.8525 2.3541 H 0 0 -0.2464 4.5862 4.8968 H 0 0 -2.0572 3.4391 2.6008 H 0 0 -3.2282 2.4458 1.8153 H 0 0 -2.1400 5.6146 -0.4305 H 0 0 -2.9328 0.6631 -2.7689 H 0 0 -2.6982 2.3819 -2.4658 H 0 0 -4.6925 2.3317 -3.6867 H 0 0 -5.1961 2.6246 -2.0333 H 0 0 -5.8768 -0.9383 -3.8225 H 0 0 -5.3553 0.4732 0.9540 H 0 0 -3.8605 0.1920 1.8663 H 0 0 -4.8078 -1.1771 1.2774 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 191 > 9.29850000000002 > 132.89071 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5141 3.2043 2.1853 C 0 0 -0.2875 2.3483 1.3001 C 0 0 0.6677 1.6310 0.6054 N 0 0 1.9530 1.8870 1.0098 C 0 0 1.8320 2.9534 2.0058 C 0 0 3.0902 1.2976 0.6142 C 0 0 3.0450 0.1184 -0.2796 C 0 0 2.1402 -0.8178 -0.2415 N 0 0 2.5258 -1.7436 -1.1842 C 0 0 3.7448 -1.2604 -1.8137 C 0 0 4.1243 -0.0981 -1.2600 C 0 0 1.9061 -2.9105 -1.4331 C 0 0 0.7513 -3.3389 -0.7241 C 0 0 -0.3437 -2.5080 -0.7053 N 0 0 -1.3734 -3.0592 0.0198 C 0 0 -0.9634 -4.3274 0.4090 C 0 0 0.3861 -4.4990 -0.0594 C 0 0 -2.6005 -2.3550 0.1657 C 0 0 -2.7159 -1.0184 0.2565 C 0 0 -1.7439 -0.0566 0.2716 N 0 0 -2.1759 1.3107 0.0417 C 0 0 3 0 0 0 -3.7095 1.1194 -0.2001 C 0 0 2 0 0 0 -4.0540 -0.3119 0.3118 C 0 0 2 0 0 0 -1.6334 2.2326 1.1473 C 0 0 5.2639 0.8080 -1.5574 C 0 0 6.4713 0.5138 -0.6799 C 0 0 4.4394 -2.0047 -2.9036 C 0 0 1.1782 -5.6773 0.1334 C 0 0 2.5141 -5.7676 0.1404 C 0 0 -1.7676 -5.3210 1.1763 C 0 0 3.0094 3.6034 2.6486 C 0 0 0.0501 4.2624 3.0800 C 0 0 -0.3403 5.3597 2.7183 O 0 0 0.1179 3.8365 4.3617 O 0 0 -2.6404 3.0112 1.9605 C 0 0 -3.2296 4.1861 1.2109 C 0 0 -2.3402 4.7873 0.3858 O 0 0 -4.3751 4.5879 1.3710 O 0 0 -4.1142 1.3337 -1.6853 C 0 0 -3.6170 0.3344 -2.7342 C 0 0 -2.1835 0.5233 -3.1543 C 0 0 -1.9914 1.7372 -3.7260 O 0 0 -1.3038 -0.3164 -3.0278 O 0 0 -4.7946 -0.7927 -0.3378 H 0 0 -4.6009 -0.3009 1.7399 C 0 0 -4.3018 1.8547 0.3508 H 0 0 0.4553 0.9811 -0.1350 H 0 0 4.0596 1.6132 0.9817 H 0 0 2.3221 -3.6068 -2.1558 H 0 0 -0.3830 -1.6100 -1.1683 H 0 0 -3.5065 -2.9554 0.2036 H 0 0 -0.7724 -0.3140 0.3692 H 0 0 -1.7249 1.6804 -0.8857 H 0 0 4.9600 1.8531 -1.4290 H 0 0 5.5570 0.7145 -2.6093 H 0 0 6.8327 -0.5086 -0.8344 H 0 0 6.2367 0.6337 0.3826 H 0 0 7.2892 1.1996 -0.9231 H 0 0 4.7292 -3.0050 -2.5649 H 0 0 5.3519 -1.4991 -3.2332 H 0 0 3.7866 -2.1075 -3.7767 H 0 0 0.6351 -6.6014 0.3236 H 0 0 2.9901 -6.7279 0.3117 H 0 0 3.1658 -4.9140 -0.0012 H 0 0 -2.6697 -4.8725 1.6033 H 0 0 -1.1830 -5.7337 2.0050 H 0 0 -2.0736 -6.1439 0.5224 H 0 0 3.5828 2.8730 3.2289 H 0 0 2.7193 4.4088 3.3299 H 0 0 3.6686 4.0410 1.8915 H 0 0 -0.1877 4.5231 4.9921 H 0 0 -2.2318 3.3880 2.8985 H 0 0 -3.4558 2.3506 2.2684 H 0 0 -2.7312 5.5622 -0.0711 H 0 0 -3.8293 2.3528 -1.9761 H 0 0 -5.2120 1.3098 -1.7195 H 0 0 -4.2221 0.4387 -3.6442 H 0 0 -3.7538 -0.7009 -2.4092 H 0 0 -1.0621 1.8621 -4.0140 H 0 0 -5.5015 0.3188 1.8038 H 0 0 -3.8702 0.0818 2.4599 H 0 0 -4.8717 -1.3144 2.0565 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 192 > 9.35792000000001 > 132.95013 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6431 3.5063 1.8880 C 0 0 -0.1434 2.5723 1.0689 C 0 0 0.8239 1.7705 0.4917 N 0 0 2.1046 2.0909 0.8666 C 0 0 1.9637 3.2444 1.7567 C 0 0 3.2570 1.4961 0.5258 C 0 0 3.2518 0.2461 -0.2664 C 0 0 2.3422 -0.6834 -0.1975 N 0 0 2.7745 -1.6868 -1.0336 C 0 0 4.0278 -1.2598 -1.6359 C 0 0 4.3801 -0.0523 -1.1682 C 0 0 2.1644 -2.8705 -1.2143 C 0 0 0.9636 -3.2376 -0.5476 C 0 0 -0.1193 -2.3955 -0.6133 N 0 0 -1.1852 -2.9167 0.0805 C 0 0 -0.7968 -4.1584 0.5707 C 0 0 0.5598 -4.3685 0.1459 C 0 0 -2.4234 -2.2199 0.1112 C 0 0 -2.5598 -0.8836 0.1598 C 0 0 -1.6061 0.0929 0.2406 N 0 0 -2.0194 1.4339 -0.1346 C 0 0 3 0 0 0 -3.5555 1.2405 -0.3846 C 0 0 2 0 0 0 -3.9088 -0.2059 0.0758 C 0 0 2 0 0 0 -1.4841 2.4807 0.8587 C 0 0 5.5344 0.8275 -1.4894 C 0 0 6.7006 0.6138 -0.5359 C 0 0 4.7754 -2.0942 -2.6208 C 0 0 1.4225 -5.4885 0.3748 C 0 0 1.0555 -6.7660 0.5326 C 0 0 -1.6500 -5.0694 1.3855 C 0 0 3.1256 3.9285 2.3927 C 0 0 0.1716 4.5844 2.7529 C 0 0 0.1741 5.7670 2.4535 O 0 0 -0.2315 4.0752 3.9375 O 0 0 -2.4855 3.4564 1.4339 C 0 0 -3.2556 2.8992 2.6078 C 0 0 -2.4855 2.1515 3.4333 O 0 0 -4.4360 3.1414 2.8245 O 0 0 -3.9299 1.4924 -1.8671 C 0 0 -3.3165 0.5357 -2.8963 C 0 0 -3.6734 0.9376 -4.3071 C 0 0 -3.0493 0.1219 -5.1954 O 0 0 -4.4137 1.8534 -4.6323 O 0 0 -4.5614 -0.7017 -0.6519 H 0 0 -4.6154 -0.2231 1.4317 C 0 0 -4.1589 1.9493 0.1878 H 0 0 0.6271 1.0607 -0.1963 H 0 0 4.2158 1.8710 0.8646 H 0 0 2.6219 -3.6275 -1.8452 H 0 0 -0.1303 -1.5163 -1.1129 H 0 0 -3.3234 -2.8301 0.0845 H 0 0 -0.6409 -0.1544 0.4062 H 0 0 -1.5452 1.6849 -1.0921 H 0 0 5.2271 1.8792 -1.4671 H 0 0 5.8755 0.6435 -2.5146 H 0 0 7.0688 -0.4167 -0.5859 H 0 0 6.4181 0.8232 0.5008 H 0 0 7.5289 1.2795 -0.7995 H 0 0 5.0492 -3.0588 -2.1805 H 0 0 5.7023 -1.6150 -2.9502 H 0 0 4.1655 -2.2775 -3.5116 H 0 0 2.4929 -5.2898 0.3903 H 0 0 1.8098 -7.5313 0.6853 H 0 0 0.0227 -7.0905 0.4969 H 0 0 -1.0719 -5.5334 2.1906 H 0 0 -2.0754 -5.8560 0.7547 H 0 0 -2.4782 -4.5298 1.8561 H 0 0 3.6958 3.2266 3.0103 H 0 0 2.8185 4.7555 3.0397 H 0 0 3.7931 4.3412 1.6288 H 0 0 -0.5476 4.7748 4.5481 H 0 0 -3.1929 3.7588 0.6536 H 0 0 -2.0357 4.3949 1.7570 H 0 0 -2.9918 1.8202 4.2054 H 0 0 -3.6530 2.5244 -2.1207 H 0 0 -5.0236 1.4463 -1.9576 H 0 0 -3.6857 -0.4828 -2.7414 H 0 0 -2.2251 0.5334 -2.8205 H 0 0 -3.2642 0.3612 -6.1221 H 0 0 -5.5338 0.3722 1.3973 H 0 0 -3.9812 0.1706 2.2309 H 0 0 -4.8941 -1.2457 1.7098 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 193 > 9.41624000000002 > 133.00845 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4616 2.9001 2.5099 C 0 0 -1.0436 1.7963 1.7226 C 0 0 0.0660 1.2252 1.1214 N 0 0 1.2491 1.8546 1.4362 C 0 0 0.8770 2.9430 2.3420 C 0 0 2.5124 1.6075 1.0604 C 0 0 2.9174 0.4777 0.1984 C 0 0 2.1984 -0.5671 -0.0859 N 0 0 3.0066 -1.3700 -0.8593 C 0 0 4.2862 -0.7030 -1.0243 C 0 0 4.2828 0.4678 -0.3712 C 0 0 2.6793 -2.5745 -1.3543 C 0 0 1.4126 -3.1906 -1.1742 C 0 0 0.2807 -2.4135 -1.2625 N 0 0 -0.8459 -3.1902 -1.2015 C 0 0 -0.4439 -4.5068 -1.0417 C 0 0 0.9908 -4.5016 -1.0069 C 0 0 -2.1089 -2.5880 -1.3983 C 0 0 -2.5431 -1.4915 -0.7568 C 0 0 -1.9500 -0.7168 0.2247 N 0 0 -2.8782 0.2292 0.8172 C 0 0 3 0 0 0 -3.8568 0.4751 -0.3684 C 0 0 2 0 0 0 -3.9352 -0.9260 -1.0353 C 0 0 2 0 0 0 -2.3444 1.4250 1.6058 C 0 0 5.3243 1.5248 -0.2690 C 0 0 6.1781 1.3678 0.9806 C 0 0 5.4077 -1.2882 -1.8155 C 0 0 1.8132 -5.6665 -0.8719 C 0 0 3.0436 -5.7278 -0.3469 C 0 0 -1.3331 -5.6982 -0.9415 C 0 0 1.8673 3.8763 2.9576 C 0 0 -1.1036 3.8459 3.4207 C 0 0 -1.3681 3.6157 4.5894 O 0 0 -1.3061 5.0242 2.7902 O 0 0 -3.4744 2.0795 2.4004 C 0 0 -4.2575 3.1120 1.6266 C 0 0 -3.4764 4.1245 1.1855 O 0 0 -5.4658 3.0612 1.4391 O 0 0 -3.5013 1.6019 -1.3752 C 0 0 -2.4070 1.3826 -2.4228 C 0 0 -1.0070 1.6437 -1.9435 C 0 0 -0.8617 2.9158 -1.4994 O 0 0 -0.0931 0.8332 -1.9993 O 0 0 -4.1326 -0.8431 -2.1099 H 0 0 -5.0339 -1.7932 -0.4123 C 0 0 -4.8385 0.7404 0.0459 H 0 0 0.0162 0.4524 0.4764 H 0 0 3.3141 2.2425 1.4217 H 0 0 3.4171 -3.1446 -1.9123 H 0 0 0.2810 -1.4137 -1.4162 H 0 0 -2.7789 -3.0833 -2.0974 H 0 0 -1.1503 -1.0835 0.7260 H 0 0 -3.4231 -0.3670 1.5654 H 0 0 4.8615 2.5179 -0.2822 H 0 0 5.9774 1.4994 -1.1488 H 0 0 6.7034 0.4064 0.9816 H 0 0 5.5752 1.4253 1.8925 H 0 0 6.9305 2.1618 1.0244 H 0 0 6.3001 -0.6556 -1.8023 H 0 0 5.1137 -1.4199 -2.8621 H 0 0 5.6990 -2.2628 -1.4093 H 0 0 1.3797 -6.6103 -1.1976 H 0 0 3.5595 -6.6806 -0.2849 H 0 0 3.5592 -4.8597 0.0466 H 0 0 -2.3787 -5.4125 -0.7897 H 0 0 -1.0384 -6.3298 -0.0972 H 0 0 -1.2730 -6.2928 -1.8586 H 0 0 2.6041 3.3219 3.5484 H 0 0 1.3994 4.6034 3.6277 H 0 0 2.3946 4.4423 2.1826 H 0 0 -1.7190 5.6894 3.3812 H 0 0 -3.1532 2.5225 3.3406 H 0 0 -4.1881 1.3084 2.7206 H 0 0 -3.9932 4.7979 0.6940 H 0 0 -3.3070 2.5312 -0.8363 H 0 0 -4.4239 1.7877 -1.9438 H 0 0 -2.5731 2.0766 -3.2574 H 0 0 -2.4463 0.3851 -2.8676 H 0 0 0.0572 3.0973 -1.2077 H 0 0 -6.0131 -1.3198 -0.5413 H 0 0 -4.8778 -1.9575 0.6590 H 0 0 -5.0755 -2.7757 -0.8950 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 194 > 9.67688000000001 > 133.26909 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3666 3.2054 1.8624 C 0 0 -0.3815 2.1883 1.1116 C 0 0 0.6018 1.5259 0.3993 N 0 0 1.8712 1.9625 0.6902 C 0 0 1.6873 3.1035 1.5905 C 0 0 3.0550 1.4607 0.3109 C 0 0 3.1433 0.1665 -0.3997 C 0 0 2.3178 -0.8292 -0.2501 N 0 0 2.8437 -1.8592 -0.9953 C 0 0 4.0524 -1.3743 -1.6423 C 0 0 4.2920 -0.1036 -1.2841 C 0 0 2.3509 -3.1077 -1.0591 C 0 0 1.1796 -3.5217 -0.3684 C 0 0 0.0341 -2.7786 -0.5306 N 0 0 -1.0307 -3.3735 0.1026 C 0 0 -0.5635 -4.5298 0.7068 C 0 0 0.8428 -4.6150 0.4164 C 0 0 -2.3224 -2.8148 -0.0708 C 0 0 -2.6005 -1.5070 0.0703 C 0 0 -1.7875 -0.4885 0.4955 N 0 0 -2.2250 0.8406 0.1128 C 0 0 3 0 0 0 -3.7525 0.6233 -0.0950 C 0 0 2 0 0 0 -3.9249 -0.9078 -0.3686 C 0 0 2 0 0 0 -1.7047 1.8828 1.1121 C 0 0 5.3635 0.8446 -1.6863 C 0 0 6.5520 0.8003 -0.7377 C 0 0 4.8750 -2.2199 -2.5549 C 0 0 1.7052 -5.6781 0.8392 C 0 0 3.0348 -5.6319 0.9913 C 0 0 -1.3730 -5.5072 1.4873 C 0 0 2.8143 3.9477 2.0812 C 0 0 -0.1574 4.2730 2.7128 C 0 0 -0.7029 5.2855 2.3081 O 0 0 0.0633 3.9677 4.0119 O 0 0 -2.6897 2.4694 2.0984 C 0 0 -3.5802 3.5469 1.5284 C 0 0 -2.9307 4.3637 0.6673 O 0 0 -4.7516 3.7016 1.8490 O 0 0 -4.4131 1.4969 -1.1861 C 0 0 -3.7961 1.4370 -2.5893 C 0 0 -2.7277 2.4767 -2.8341 C 0 0 -1.9990 2.1473 -3.9316 O 0 0 -2.5393 3.4896 -2.1784 O 0 0 -4.0583 -1.0997 -1.4390 H 0 0 -5.1322 -1.4729 0.3808 C 0 0 -4.2897 0.8391 0.8351 H 0 0 0.4215 0.7251 -0.1873 H 0 0 3.9888 1.9280 0.6028 H 0 0 2.8782 -3.8724 -1.6227 H 0 0 -0.0282 -1.9380 -1.0897 H 0 0 -3.1033 -3.4929 -0.4049 H 0 0 -0.8354 -0.6805 0.7806 H 0 0 -1.7691 1.0536 -0.8599 H 0 0 4.9676 1.8653 -1.7357 H 0 0 5.7090 0.6147 -2.7008 H 0 0 7.0054 -0.1967 -0.7183 H 0 0 6.2618 1.0607 0.2852 H 0 0 7.3186 1.5118 -1.0613 H 0 0 5.2393 -3.1109 -2.0327 H 0 0 5.7520 -1.6871 -2.9341 H 0 0 4.2851 -2.5393 -3.4204 H 0 0 1.2257 -6.6213 1.0947 H 0 0 3.5710 -6.5113 1.3341 H 0 0 3.6204 -4.7400 0.8039 H 0 0 -2.3722 -5.1197 1.7097 H 0 0 -0.8874 -5.7348 2.4417 H 0 0 -1.4881 -6.4388 0.9240 H 0 0 3.5094 3.3517 2.6816 H 0 0 2.4711 4.7783 2.7051 H 0 0 3.3643 4.3813 1.2393 H 0 0 -0.2737 4.6649 4.6140 H 0 0 -2.2020 2.8830 2.9830 H 0 0 -3.3206 1.6670 2.4972 H 0 0 -3.5149 5.0726 0.3233 H 0 0 -4.4565 2.5349 -0.8436 H 0 0 -5.4585 1.1716 -1.2712 H 0 0 -4.5838 1.6316 -3.3272 H 0 0 -3.3788 0.4474 -2.7956 H 0 0 -1.3045 2.8137 -4.1207 H 0 0 -6.0471 -0.9438 0.0945 H 0 0 -5.0117 -1.3797 1.4660 H 0 0 -5.2791 -2.5336 0.1518 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 195 > 9.72221000000002 > 133.31442 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2513 3.4149 1.7533 C 0 0 -0.4289 2.1457 1.4318 C 0 0 0.6078 1.2278 1.4360 N 0 0 1.8354 1.7846 1.7152 C 0 0 1.5744 3.2089 1.9260 C 0 0 3.0489 1.2207 1.8017 C 0 0 3.2869 -0.2022 1.4873 C 0 0 2.5672 -0.9295 0.6853 N 0 0 3.2063 -2.1462 0.6198 C 0 0 4.3731 -2.0922 1.4837 C 0 0 4.4743 -0.8790 2.0468 C 0 0 2.8310 -3.1814 -0.1489 C 0 0 1.6857 -3.1479 -0.9880 C 0 0 0.4969 -2.7111 -0.4500 N 0 0 -0.5252 -2.8478 -1.3541 C 0 0 0.0139 -3.3702 -2.5203 C 0 0 1.4200 -3.5495 -2.2880 C 0 0 -1.8523 -2.5713 -0.9472 C 0 0 -2.2291 -1.5291 -0.1892 C 0 0 -1.5229 -0.4393 0.2747 N 0 0 -2.3238 0.4887 1.0649 C 0 0 3 0 0 0 -3.7461 0.1927 0.4574 C 0 0 2 0 0 0 -3.6828 -1.3481 0.2277 C 0 0 2 0 0 0 -1.7544 1.9058 1.2323 C 0 0 5.4534 -0.3340 3.0237 C 0 0 6.6199 0.3602 2.3368 C 0 0 5.2943 -3.2503 1.6709 C 0 0 2.3476 -4.0892 -3.2368 C 0 0 3.6678 -3.8722 -3.2915 C 0 0 -0.7303 -3.7014 -3.7685 C 0 0 2.6391 4.1961 2.2714 C 0 0 -0.3072 4.7570 1.9239 C 0 0 -0.3575 5.5907 1.0326 O 0 0 -0.7008 4.9729 3.2020 O 0 0 -2.7977 2.9960 1.4252 C 0 0 -2.9044 4.0292 0.3192 C 0 0 -2.1122 3.7710 -0.7475 O 0 0 -3.6483 5.0007 0.3798 O 0 0 -4.0503 0.9152 -0.8780 C 0 0 -5.4913 0.7033 -1.3585 C 0 0 -5.8014 1.5333 -2.5847 C 0 0 -7.1006 1.3982 -2.9594 O 0 0 -5.0033 2.2392 -3.1852 O 0 0 -4.3598 -1.6697 -0.5692 H 0 0 -4.0185 -2.1460 1.4891 C 0 0 -4.5262 0.4466 1.1855 H 0 0 0.4776 0.2333 1.3372 H 0 0 3.9189 1.8124 2.0642 H 0 0 3.4360 -4.0832 -0.1818 H 0 0 0.3830 -2.3884 0.5018 H 0 0 -2.6142 -3.2746 -1.2766 H 0 0 -0.6042 -0.2345 -0.0938 H 0 0 -2.3464 0.0980 2.0934 H 0 0 5.8420 -1.1392 3.6578 H 0 0 4.9587 0.3631 3.7092 H 0 0 6.2831 1.1979 1.7177 H 0 0 7.3171 0.7526 3.0842 H 0 0 7.1715 -0.3357 1.6954 H 0 0 5.7337 -3.5529 0.7145 H 0 0 4.7573 -4.1054 2.0947 H 0 0 6.1227 -3.0156 2.3458 H 0 0 1.9313 -4.7204 -4.0199 H 0 0 4.2597 -4.3330 -4.0759 H 0 0 4.1903 -3.2326 -2.5903 H 0 0 -0.8171 -4.7870 -3.8804 H 0 0 -0.2105 -3.3015 -4.6451 H 0 0 -1.7396 -3.2780 -3.7637 H 0 0 2.2479 5.2115 2.3851 H 0 0 3.4024 4.2285 1.4869 H 0 0 3.1216 3.9263 3.2167 H 0 0 -0.5906 4.2141 3.8148 H 0 0 -2.6103 3.5202 2.3671 H 0 0 -3.7941 2.5610 1.5489 H 0 0 -2.2092 4.4505 -1.4481 H 0 0 -3.3507 0.6049 -1.6640 H 0 0 -3.9120 1.9868 -0.7615 H 0 0 -6.1862 0.9988 -0.5644 H 0 0 -5.6671 -0.3442 -1.6184 H 0 0 -7.6329 0.7980 -2.3946 H 0 0 -5.0364 -1.9197 1.8234 H 0 0 -3.3359 -1.9334 2.3180 H 0 0 -3.9652 -3.2219 1.2891 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 196 > 9.84411 > 133.43632 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4578 3.4402 1.5629 C 0 0 -0.3181 2.4361 0.8220 C 0 0 0.6559 1.6693 0.2077 N 0 0 1.9358 2.0512 0.5320 C 0 0 1.7807 3.2439 1.3678 C 0 0 3.1078 1.4753 0.2290 C 0 0 3.1672 0.1457 -0.4139 C 0 0 2.2826 -0.7972 -0.2658 N 0 0 2.7960 -1.8906 -0.9238 C 0 0 4.0644 -1.5031 -1.5193 C 0 0 4.3493 -0.2281 -1.2130 C 0 0 2.2391 -3.1131 -0.9513 C 0 0 1.0072 -3.4174 -0.3112 C 0 0 -0.0776 -2.6191 -0.5872 N 0 0 -1.2113 -3.1054 0.0168 C 0 0 -0.8535 -4.2461 0.7179 C 0 0 0.5585 -4.4358 0.5167 C 0 0 -2.4525 -2.4843 -0.2724 C 0 0 -2.6533 -1.1552 -0.2493 C 0 0 -1.8052 -0.1530 0.1560 N 0 0 -2.2181 1.1885 -0.2205 C 0 0 3 0 0 0 -3.7559 0.9808 -0.3618 C 0 0 2 0 0 0 -3.9142 -0.5039 -0.8017 C 0 0 2 0 0 0 -1.6610 2.2412 0.7494 C 0 0 5.4910 0.6427 -1.5967 C 0 0 6.6189 0.5905 -0.5771 C 0 0 4.8928 -2.4381 -2.3340 C 0 0 1.3262 -5.5196 1.0540 C 0 0 2.6473 -5.5494 1.2707 C 0 0 -1.7666 -5.1200 1.5067 C 0 0 2.9321 4.0323 1.8939 C 0 0 -0.0272 4.5613 2.3637 C 0 0 -0.3662 5.6433 1.9143 O 0 0 -0.0169 4.2210 3.6718 O 0 0 -2.6523 3.0509 1.5589 C 0 0 -2.7923 2.5483 2.9783 C 0 0 -2.7903 1.1964 3.0591 O 0 0 -2.9539 3.2788 3.9473 O 0 0 -4.4883 2.0157 -1.2458 C 0 0 -4.4562 1.8376 -2.7637 C 0 0 -3.0885 1.9731 -3.3727 C 0 0 -2.6115 3.2344 -3.2363 O 0 0 -2.4829 1.0700 -3.9321 O 0 0 -3.8635 -0.5947 -1.8917 H 0 0 -5.2323 -1.0966 -0.3102 C 0 0 -4.1984 1.0566 0.6421 H 0 0 0.4542 0.8670 -0.3693 H 0 0 4.0499 1.9122 0.5409 H 0 0 2.7529 -3.9363 -1.4398 H 0 0 -0.0547 -1.8147 -1.1999 H 0 0 -3.2526 -3.1411 -0.6021 H 0 0 -0.8881 -0.3681 0.5248 H 0 0 -1.7972 1.3995 -1.2093 H 0 0 5.1529 1.6777 -1.7212 H 0 0 5.8819 0.3422 -2.5757 H 0 0 7.0187 -0.4248 -0.4815 H 0 0 6.2840 0.9175 0.4124 H 0 0 7.4386 1.2460 -0.8886 H 0 0 5.1798 -3.3144 -1.7431 H 0 0 5.8166 -1.9710 -2.6882 H 0 0 4.3376 -2.7777 -3.2146 H 0 0 0.7725 -6.4100 1.3466 H 0 0 3.1057 -6.4357 1.6981 H 0 0 3.3007 -4.7127 1.0550 H 0 0 -2.7494 -4.6588 1.6455 H 0 0 -1.3504 -5.3147 2.5005 H 0 0 -1.9101 -6.0773 0.9955 H 0 0 3.5578 3.4130 2.5450 H 0 0 2.6105 4.8994 2.4784 H 0 0 3.5494 4.4070 1.0706 H 0 0 -0.3314 4.9536 4.2434 H 0 0 -3.6519 3.0719 1.1251 H 0 0 -2.3612 4.1027 1.5867 H 0 0 -2.9124 0.8851 3.9812 H 0 0 -4.1254 3.0215 -1.0059 H 0 0 -5.5459 2.0038 -0.9503 H 0 0 -5.0953 2.5964 -3.2332 H 0 0 -4.8853 0.8764 -3.0636 H 0 0 -1.7198 3.3319 -3.6332 H 0 0 -6.0812 -0.5074 -0.6721 H 0 0 -5.2779 -1.1211 0.7842 H 0 0 -5.3669 -2.1204 -0.6736 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 197 > 9.93371000000002 > 133.52592 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2289 3.4267 1.8994 C 0 0 -0.4799 2.4964 1.0124 C 0 0 0.5417 1.7980 0.3969 N 0 0 1.7818 2.0878 0.9045 C 0 0 1.5625 3.2037 1.8288 C 0 0 2.9490 1.4750 0.6611 C 0 0 2.9834 0.2308 -0.1429 C 0 0 2.0829 -0.7106 -0.1081 N 0 0 2.5628 -1.7115 -0.9222 C 0 0 3.8353 -1.2693 -1.4730 C 0 0 4.1446 -0.0488 -1.0080 C 0 0 1.9833 -2.9088 -1.1205 C 0 0 0.7627 -3.2974 -0.5048 C 0 0 -0.3389 -2.4970 -0.6889 N 0 0 -1.4440 -3.0173 -0.0560 C 0 0 -1.0636 -4.2319 0.4961 C 0 0 0.3382 -4.4023 0.2174 C 0 0 -2.6894 -2.3354 -0.1429 C 0 0 -2.8188 -0.9976 -0.1059 C 0 0 -1.8518 -0.0474 0.0673 N 0 0 -2.2083 1.3076 -0.2957 C 0 0 3 0 0 0 -3.6723 1.1403 -0.8109 C 0 0 2 0 0 0 -4.1320 -0.2776 -0.3441 C 0 0 2 0 0 0 -1.8068 2.2552 0.8412 C 0 0 5.3221 0.8279 -1.2411 C 0 0 5.0101 1.9566 -2.2125 C 0 0 4.6324 -2.1010 -2.4208 C 0 0 1.1211 -5.5349 0.6141 C 0 0 2.4481 -5.5866 0.7853 C 0 0 -1.9407 -5.1768 1.2438 C 0 0 2.6780 3.9264 2.5031 C 0 0 -0.3266 4.5464 2.6631 C 0 0 -0.2653 4.6366 3.8800 O 0 0 -0.8615 5.4898 1.8520 O 0 0 -2.8866 2.8487 1.7133 C 0 0 -2.7617 2.5014 3.1855 C 0 0 -2.4397 1.2081 3.4304 O 0 0 -2.9966 3.3036 4.0822 O 0 0 -3.7930 1.3155 -2.3532 C 0 0 -3.1046 0.2918 -3.2627 C 0 0 -1.6390 0.5659 -3.4829 C 0 0 -0.9002 -0.5555 -3.2998 O 0 0 -1.1656 1.6469 -3.8032 O 0 0 -4.7211 -0.7727 -1.1249 H 0 0 -4.9804 -0.2253 0.9253 C 0 0 -4.3337 1.9097 -0.4026 H 0 0 0.3906 1.0498 -0.2621 H 0 0 3.8788 1.8114 1.1050 H 0 0 2.4793 -3.6589 -1.7303 H 0 0 -0.3364 -1.6403 -1.2261 H 0 0 -3.5807 -2.9461 -0.2620 H 0 0 -0.9098 -0.3071 0.3264 H 0 0 -1.6001 1.6142 -1.1522 H 0 0 5.6769 1.2440 -0.2919 H 0 0 6.1612 0.2452 -1.6367 H 0 0 4.6942 1.5646 -3.1853 H 0 0 4.2153 2.6071 -1.8335 H 0 0 5.9007 2.5732 -2.3710 H 0 0 4.0387 -2.3523 -3.3063 H 0 0 4.9543 -3.0313 -1.9412 H 0 0 5.5304 -1.5853 -2.7729 H 0 0 0.5747 -6.4516 0.8289 H 0 0 3.0973 -4.7322 0.6385 H 0 0 2.9165 -6.5127 1.1034 H 0 0 -1.4772 -5.4630 2.1936 H 0 0 -2.9146 -4.7336 1.4732 H 0 0 -2.1109 -6.0823 0.6528 H 0 0 3.3808 4.3248 1.7635 H 0 0 3.2230 3.2531 3.1729 H 0 0 2.3261 4.7712 3.1022 H 0 0 -0.8206 5.3010 0.8897 H 0 0 -2.8946 3.9371 1.5998 H 0 0 -3.8869 2.5177 1.4349 H 0 0 -2.3214 0.6367 2.6430 H 0 0 -4.8653 1.2845 -2.5905 H 0 0 -3.4578 2.3277 -2.6134 H 0 0 -3.2495 -0.7307 -2.9043 H 0 0 -3.5662 0.3300 -4.2575 H 0 0 0.0563 -0.3908 -3.4426 H 0 0 -5.8769 0.3826 0.7635 H 0 0 -5.3080 -1.2306 1.2127 H 0 0 -4.4344 0.1959 1.7731 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 198 > 10.78008 > 134.37229 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7646 3.5021 1.9817 C 0 0 -0.0164 2.6532 1.0700 C 0 0 0.9394 1.8184 0.5219 N 0 0 2.2069 2.0397 0.9995 C 0 0 2.0720 3.1579 1.9345 C 0 0 3.3423 1.3886 0.7089 C 0 0 3.3148 0.1760 -0.1388 C 0 0 2.3521 -0.7005 -0.1622 N 0 0 2.7750 -1.6913 -1.0178 C 0 0 4.0821 -1.3134 -1.5312 C 0 0 4.4749 -0.1504 -0.9887 C 0 0 2.1112 -2.8296 -1.2818 C 0 0 0.8600 -3.1502 -0.6887 C 0 0 -0.1755 -2.2548 -0.7958 N 0 0 -1.2955 -2.7266 -0.1541 C 0 0 -0.9961 -3.9955 0.3293 C 0 0 0.3665 -4.2694 -0.0360 C 0 0 -2.4922 -1.9607 -0.1575 C 0 0 -2.5541 -0.6197 -0.0889 C 0 0 -1.5510 0.3000 0.0458 N 0 0 -1.8801 1.6751 -0.2897 C 0 0 3 0 0 0 -3.4121 1.5670 -0.6107 C 0 0 2 0 0 0 -3.8592 0.1344 -0.1983 C 0 0 2 0 0 0 -1.3432 2.6533 0.7713 C 0 0 5.6958 0.6700 -1.2009 C 0 0 6.7820 0.3507 -0.1847 C 0 0 4.8363 -2.1486 -2.5102 C 0 0 1.1602 -5.4339 0.2177 C 0 0 0.7232 -6.6936 0.3342 C 0 0 -1.9314 -4.8720 1.0902 C 0 0 3.2214 3.7284 2.6934 C 0 0 0.2867 4.5555 2.8744 C 0 0 -0.2446 4.3666 3.9556 O 0 0 0.5268 5.7646 2.3180 O 0 0 -2.3146 3.6757 1.3166 C 0 0 -3.1615 3.1456 2.4489 C 0 0 -2.4560 2.3804 3.3154 O 0 0 -4.3448 3.4192 2.6016 O 0 0 -3.7155 1.8982 -2.0961 C 0 0 -3.0603 1.0253 -3.1725 C 0 0 -3.8167 -0.2356 -3.5001 C 0 0 -5.0716 0.0344 -3.9339 O 0 0 -3.3507 -1.3638 -3.4264 O 0 0 -4.5203 -0.3057 -0.9513 H 0 0 -4.6030 0.1263 1.1385 C 0 0 -4.0000 2.2891 -0.0385 H 0 0 0.7510 1.1570 -0.2149 H 0 0 4.2960 1.6859 1.1289 H 0 0 2.5584 -3.5871 -1.9193 H 0 0 -0.1176 -1.3692 -1.2806 H 0 0 -3.4239 -2.5177 -0.2270 H 0 0 -0.6079 -0.0052 0.2389 H 0 0 -1.3511 1.9428 -1.2132 H 0 0 5.4477 1.7365 -1.1547 H 0 0 6.0924 0.5037 -2.2090 H 0 0 7.0959 -0.6962 -0.2579 H 0 0 6.4421 0.5320 0.8401 H 0 0 7.6608 0.9786 -0.3633 H 0 0 5.0351 -3.1432 -2.0972 H 0 0 5.8032 -1.7084 -2.7717 H 0 0 4.2662 -2.2636 -3.4380 H 0 0 2.2366 -5.2883 0.2942 H 0 0 1.4295 -7.4978 0.5143 H 0 0 -0.3209 -6.9655 0.2376 H 0 0 -1.4152 -5.3784 1.9117 H 0 0 -2.3689 -5.6253 0.4279 H 0 0 -2.7501 -4.2961 1.5339 H 0 0 3.7002 2.9573 3.3060 H 0 0 2.9164 4.5349 3.3668 H 0 0 3.9679 4.1401 2.0062 H 0 0 0.2174 6.4985 2.8905 H 0 0 -2.9708 4.0261 0.5124 H 0 0 -1.8291 4.5863 1.6675 H 0 0 -3.0115 2.0636 4.0592 H 0 0 -3.3869 2.9325 -2.2661 H 0 0 -4.8044 1.9046 -2.2294 H 0 0 -2.0341 0.7510 -2.9118 H 0 0 -2.9927 1.5951 -4.1079 H 0 0 -5.5612 -0.7833 -4.1659 H 0 0 -5.4832 0.7763 1.0960 H 0 0 -3.9684 0.4613 1.9640 H 0 0 -4.9494 -0.8843 1.3824 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 199 > 10.98483 > 134.57704 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4585 3.5102 1.8194 C 0 0 -0.3079 2.6094 0.9494 C 0 0 0.6707 1.8696 0.3134 N 0 0 1.9334 2.1131 0.7884 C 0 0 1.7803 3.2359 1.7164 C 0 0 3.0691 1.4553 0.5156 C 0 0 3.0209 0.2049 -0.2759 C 0 0 2.0990 -0.7095 -0.1711 N 0 0 2.4952 -1.7303 -1.0048 C 0 0 3.7394 -1.3293 -1.6436 C 0 0 4.1133 -0.1144 -1.2124 C 0 0 1.8627 -2.9082 -1.1498 C 0 0 0.6700 -3.2267 -0.4472 C 0 0 -0.4277 -2.4306 -0.6660 N 0 0 -1.5037 -2.8528 0.0783 C 0 0 -1.1173 -4.0122 0.7343 C 0 0 0.2666 -4.2416 0.4065 C 0 0 -2.7303 -2.1393 -0.0116 C 0 0 -2.8068 -0.7969 -0.0386 C 0 0 -1.7950 0.1166 0.0640 N 0 0 -2.1103 1.4778 -0.3121 C 0 0 3 0 0 0 -3.5921 1.3524 -0.7878 C 0 0 2 0 0 0 -4.0954 -0.0336 -0.2718 C 0 0 2 0 0 0 -1.6470 2.4225 0.8052 C 0 0 5.2933 0.7299 -1.5331 C 0 0 4.9420 1.8649 -2.4838 C 0 0 4.4439 -2.1899 -2.6370 C 0 0 1.0528 -5.3382 0.8904 C 0 0 2.3879 -5.4237 0.9475 C 0 0 -1.9683 -4.8480 1.6278 C 0 0 2.9387 3.9094 2.3686 C 0 0 -0.0322 4.6423 2.6081 C 0 0 0.0453 4.7074 3.8255 O 0 0 -0.5250 5.6257 1.8183 O 0 0 -2.6826 3.0719 1.6901 C 0 0 -2.5537 2.7291 3.1631 C 0 0 -2.2672 1.4289 3.4145 O 0 0 -2.7567 3.5438 4.0564 O 0 0 -3.7397 1.4890 -2.3318 C 0 0 -3.1174 0.4126 -3.2282 C 0 0 -1.6354 0.5609 -3.4538 C 0 0 -1.3452 1.7207 -4.0925 O 0 0 -0.7948 -0.2663 -3.1307 O 0 0 -4.7170 -0.5278 -1.0282 H 0 0 -4.9183 0.0852 1.0093 C 0 0 -4.2130 2.1586 -0.3871 H 0 0 0.4749 1.1300 -0.3438 H 0 0 4.0255 1.7534 0.9286 H 0 0 2.2829 -3.6850 -1.7817 H 0 0 -0.4364 -1.6291 -1.2826 H 0 0 -3.6444 -2.7237 -0.0734 H 0 0 -0.8555 -0.1755 0.2988 H 0 0 -1.5142 1.7539 -1.1886 H 0 0 5.7262 1.1376 -0.6130 H 0 0 6.0853 0.1244 -1.9868 H 0 0 4.5424 1.4794 -3.4280 H 0 0 4.1974 2.5402 -2.0503 H 0 0 5.8357 2.4547 -2.7118 H 0 0 5.3324 -1.7046 -3.0509 H 0 0 3.7842 -2.4253 -3.4790 H 0 0 4.7666 -3.1283 -2.1744 H 0 0 0.5040 -6.1932 1.2811 H 0 0 3.0484 -4.6296 0.6224 H 0 0 2.8549 -6.3165 1.3517 H 0 0 -1.5005 -4.9537 2.6122 H 0 0 -2.9589 -4.4073 1.7775 H 0 0 -2.1052 -5.8456 1.1981 H 0 0 3.6398 4.2835 1.6151 H 0 0 3.4707 3.2108 3.0224 H 0 0 2.6342 4.7638 2.9799 H 0 0 -0.4989 5.4524 0.8528 H 0 0 -2.6365 4.1589 1.5698 H 0 0 -3.7018 2.7905 1.4265 H 0 0 -2.1752 0.8475 2.6310 H 0 0 -4.8171 1.4975 -2.5458 H 0 0 -3.3691 2.4790 -2.6262 H 0 0 -3.3161 -0.5964 -2.8571 H 0 0 -3.5866 0.4574 -4.2199 H 0 0 -0.3826 1.8180 -4.2542 H 0 0 -4.3400 0.5021 1.8375 H 0 0 -5.7911 0.7268 0.8477 H 0 0 -5.2831 -0.8979 1.3268 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 200 > 11.15856 > 134.75077 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0247 3.4014 1.7705 C 0 0 -0.6012 2.0934 1.4961 C 0 0 0.4886 1.2485 1.3707 N 0 0 1.6998 1.8830 1.5323 C 0 0 1.3699 3.2847 1.7923 C 0 0 2.9492 1.3974 1.4934 C 0 0 3.2441 -0.0101 1.1563 C 0 0 2.4932 -0.7880 0.4342 N 0 0 3.1953 -1.9650 0.3105 C 0 0 4.4387 -1.8309 1.0499 C 0 0 4.5220 -0.6079 1.5945 C 0 0 2.8083 -3.0308 -0.4087 C 0 0 1.5856 -3.0792 -1.1289 C 0 0 0.4300 -2.7087 -0.4800 N 0 0 -0.6648 -2.9189 -1.2791 C 0 0 -0.2106 -3.4235 -2.4886 C 0 0 1.2193 -3.5161 -2.3927 C 0 0 -1.9623 -2.7137 -0.7534 C 0 0 -2.3302 -1.6867 0.0294 C 0 0 -1.6460 -0.5597 0.4329 N 0 0 -2.4184 0.3228 1.2971 C 0 0 3 0 0 0 -3.8727 -0.0445 0.8379 C 0 0 2 0 0 0 -3.7581 -1.5716 0.5459 C 0 0 2 0 0 0 -1.9221 1.7677 1.4368 C 0 0 5.5601 0.0041 2.4658 C 0 0 6.5956 0.7795 1.6652 C 0 0 5.4425 -2.9302 1.1469 C 0 0 2.0816 -4.0131 -3.4228 C 0 0 3.3723 -3.7112 -3.6123 C 0 0 -1.0512 -3.8128 -3.6563 C 0 0 2.3974 4.3381 2.0414 C 0 0 -0.5998 4.6976 2.0421 C 0 0 -0.8123 5.5443 1.1878 O 0 0 -0.8524 4.8587 3.3637 O 0 0 -3.0069 2.7750 1.7852 C 0 0 -3.3420 3.8045 0.7251 C 0 0 -2.5846 3.7079 -0.3908 O 0 0 -4.2090 4.6576 0.8719 O 0 0 -4.4775 0.6971 -0.3814 C 0 0 -3.6936 0.6723 -1.6911 C 0 0 -4.5018 1.3015 -2.7999 C 0 0 -4.3967 2.6516 -2.8272 O 0 0 -5.1974 0.6652 -3.5811 O 0 0 -4.4862 -1.8796 -0.2144 H 0 0 -3.9728 -2.4217 1.7995 C 0 0 -4.5657 0.1163 1.6747 H 0 0 0.4155 0.2478 1.2797 H 0 0 3.8010 2.0430 1.6762 H 0 0 3.4617 -3.8941 -0.4973 H 0 0 0.3895 -2.3798 0.4758 H 0 0 -2.7133 -3.4546 -1.0195 H 0 0 -0.7706 -0.3119 -0.0070 H 0 0 -2.3207 -0.0774 2.3182 H 0 0 6.0703 -0.7727 3.0470 H 0 0 5.0936 0.6631 3.2065 H 0 0 6.1379 1.5950 1.0963 H 0 0 7.3413 1.2157 2.3377 H 0 0 7.1204 0.1260 0.9599 H 0 0 5.7967 -3.2183 0.1515 H 0 0 5.0049 -3.8101 1.6298 H 0 0 6.3210 -2.6386 1.7296 H 0 0 1.6327 -4.6859 -4.1515 H 0 0 3.9134 -4.1473 -4.4462 H 0 0 3.9175 -3.0247 -2.9755 H 0 0 -1.1022 -4.9031 -3.7389 H 0 0 -0.6321 -3.4127 -4.5852 H 0 0 -2.0726 -3.4297 -3.5663 H 0 0 1.9539 5.3229 2.2146 H 0 0 3.0676 4.4319 1.1805 H 0 0 2.9958 4.0919 2.9246 H 0 0 -0.6196 4.0968 3.9373 H 0 0 -2.7349 3.3066 2.7016 H 0 0 -3.9398 2.2634 2.0406 H 0 0 -2.7827 4.4286 -1.0264 H 0 0 -4.6929 1.7340 -0.1129 H 0 0 -5.4697 0.2618 -0.5697 H 0 0 -3.4817 -0.3511 -2.0155 H 0 0 -2.7294 1.1833 -1.6075 H 0 0 -3.8129 3.0316 -2.1383 H 0 0 -4.9784 -2.2615 2.2026 H 0 0 -3.2523 -2.1897 2.5908 H 0 0 -3.8739 -3.4875 1.5659 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 201 > 11.18649 > 134.7787 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6434 3.2111 2.2101 C 0 0 -0.1497 2.3103 1.3621 C 0 0 0.8088 1.5751 0.6906 N 0 0 2.0928 1.8686 1.0776 C 0 0 1.9627 2.9754 2.0286 C 0 0 3.2432 1.2811 0.7197 C 0 0 3.2415 0.0607 -0.1165 C 0 0 2.3241 -0.8625 -0.0931 N 0 0 2.7736 -1.8496 -0.9391 C 0 0 4.0445 -1.4174 -1.4994 C 0 0 4.3857 -0.2171 -1.0057 C 0 0 2.1670 -3.0295 -1.1546 C 0 0 0.9402 -3.4024 -0.5413 C 0 0 -0.1247 -2.5365 -0.6319 N 0 0 -1.2565 -3.0932 -0.0862 C 0 0 -0.9176 -4.3541 0.3802 C 0 0 0.4791 -4.5431 0.0992 C 0 0 -2.4879 -2.3981 -0.1962 C 0 0 -2.6472 -1.0851 0.0446 C 0 0 -1.7450 -0.1656 0.5080 N 0 0 -2.0449 1.2133 0.1695 C 0 0 3 0 0 0 -3.5715 1.1537 -0.1486 C 0 0 2 0 0 0 -3.9335 -0.3603 -0.2933 C 0 0 2 0 0 0 -1.4947 2.1627 1.2429 C 0 0 5.5834 0.6353 -1.2298 C 0 0 5.2976 1.7953 -2.1720 C 0 0 4.8085 -2.2357 -2.4852 C 0 0 1.2262 -5.7283 0.3990 C 0 0 2.5451 -5.8177 0.6133 C 0 0 -1.8365 -5.3312 1.0297 C 0 0 3.1342 3.6717 2.6333 C 0 0 0.1682 4.3000 3.0623 C 0 0 -0.2677 5.3641 2.6565 O 0 0 0.2805 3.9437 4.3619 O 0 0 -2.4901 2.8773 2.1280 C 0 0 -3.1608 4.0581 1.4636 C 0 0 -2.3607 4.6897 0.5719 O 0 0 -4.2925 4.4372 1.7370 O 0 0 -4.0440 2.0088 -1.3498 C 0 0 -3.2209 2.0003 -2.6384 C 0 0 -3.1888 0.6674 -3.3315 C 0 0 -1.9773 0.0749 -3.2038 O 0 0 -4.1354 0.1672 -3.9224 O 0 0 -4.2372 -0.6017 -1.3158 H 0 0 -5.0765 -0.7451 0.6494 C 0 0 -4.1489 1.5276 0.7029 H 0 0 0.5919 0.8410 0.0341 H 0 0 4.2003 1.6316 1.0888 H 0 0 2.6400 -3.7759 -1.7872 H 0 0 -0.0919 -1.6351 -1.0895 H 0 0 -3.3401 -2.9752 -0.5471 H 0 0 -0.8125 -0.4608 0.7684 H 0 0 -1.5014 1.4317 -0.7543 H 0 0 6.4043 0.0399 -1.6447 H 0 0 5.9567 1.0188 -0.2740 H 0 0 4.5098 2.4489 -1.7829 H 0 0 4.9851 1.4343 -3.1578 H 0 0 6.2008 2.3999 -2.3069 H 0 0 5.1243 -3.1840 -2.0382 H 0 0 5.7068 -1.7242 -2.8422 H 0 0 4.1933 -2.4522 -3.3649 H 0 0 0.6579 -6.6520 0.4947 H 0 0 2.9928 -6.7785 0.8474 H 0 0 3.2064 -4.9596 0.5823 H 0 0 -2.7906 -4.8700 1.3045 H 0 0 -1.3901 -5.7334 1.9448 H 0 0 -2.0442 -6.1633 0.3497 H 0 0 3.7346 2.9743 3.2269 H 0 0 2.8355 4.4891 3.2958 H 0 0 3.7691 4.1025 1.8517 H 0 0 -0.0374 4.6495 4.9642 H 0 0 -2.0462 3.2339 3.0585 H 0 0 -3.2590 2.1694 2.4556 H 0 0 -2.8033 5.4673 0.1698 H 0 0 -4.0942 3.0526 -1.0169 H 0 0 -5.0782 1.7265 -1.5881 H 0 0 -2.2039 2.3716 -2.4792 H 0 0 -3.6645 2.7077 -3.3514 H 0 0 -1.9539 -0.8053 -3.6361 H 0 0 -5.9711 -0.1530 0.4293 H 0 0 -4.8076 -0.5765 1.6985 H 0 0 -5.3411 -1.8021 0.5391 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 202 > 11.25038 > 134.84259 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6327 3.1880 2.1736 C 0 0 -0.0639 2.2891 1.2366 C 0 0 0.9504 1.4702 0.7744 N 0 0 2.1825 1.7654 1.3109 C 0 0 1.9503 2.8923 2.2145 C 0 0 3.3740 1.1883 1.0996 C 0 0 3.5041 -0.0221 0.2641 C 0 0 2.5869 -0.9317 0.1145 N 0 0 3.1612 -1.9078 -0.6649 C 0 0 4.5103 -1.4836 -0.9990 C 0 0 4.7820 -0.3058 -0.4166 C 0 0 2.5815 -3.0716 -1.0005 C 0 0 1.2718 -3.4311 -0.5826 C 0 0 0.2439 -2.5365 -0.7621 N 0 0 -0.9476 -3.0829 -0.3560 C 0 0 -0.6862 -4.3635 0.1162 C 0 0 0.7201 -4.5911 -0.0608 C 0 0 -2.1563 -2.3756 -0.5775 C 0 0 -2.3430 -1.0551 -0.4046 C 0 0 -1.4981 -0.0928 0.0844 N 0 0 -1.8822 1.2791 -0.2081 C 0 0 3 0 0 0 -3.4263 1.1111 -0.4289 C 0 0 2 0 0 0 -3.6409 -0.3820 -0.8181 C 0 0 2 0 0 0 -1.3684 2.2795 0.8486 C 0 0 5.9925 0.5556 -0.4622 C 0 0 6.9365 0.2736 0.6973 C 0 0 5.4219 -2.2934 -1.8576 C 0 0 1.4959 -5.7584 0.2321 C 0 0 1.0796 -7.0297 0.1826 C 0 0 -1.7011 -5.3007 0.6753 C 0 0 3.0288 3.5235 3.0295 C 0 0 0.0822 4.2502 3.0132 C 0 0 -0.4796 4.0732 4.0813 O 0 0 0.3148 5.4520 2.4389 O 0 0 -2.3491 3.3288 1.3452 C 0 0 -2.1932 4.6876 0.6910 C 0 0 -1.5391 4.6459 -0.4935 O 0 0 -2.6527 5.7194 1.1651 O 0 0 -3.9371 2.1008 -1.5017 C 0 0 -5.4523 2.1153 -1.7120 C 0 0 -5.9627 1.1042 -2.7079 C 0 0 -5.2961 1.1733 -3.8849 O 0 0 -6.9056 0.3509 -2.5088 O 0 0 -3.7634 -0.4826 -1.9032 H 0 0 -4.8514 -0.9790 -0.0917 C 0 0 -3.9634 1.2827 0.5112 H 0 0 0.8305 0.7894 0.0407 H 0 0 4.2737 1.5593 1.5775 H 0 0 3.1378 -3.8161 -1.5629 H 0 0 0.3464 -1.6203 -1.1780 H 0 0 -2.9835 -2.9722 -0.9558 H 0 0 -0.5912 -0.3534 0.4456 H 0 0 -1.4236 1.5608 -1.1666 H 0 0 5.7059 1.6134 -0.4568 H 0 0 6.5314 0.4020 -1.4044 H 0 0 7.2879 -0.7635 0.6779 H 0 0 6.4538 0.4492 1.6639 H 0 0 7.8134 0.9261 0.6367 H 0 0 5.5930 -3.2810 -1.4165 H 0 0 6.4015 -1.8224 -1.9821 H 0 0 4.9932 -2.4271 -2.8563 H 0 0 2.5427 -5.6030 0.4874 H 0 0 1.7697 -7.8358 0.4105 H 0 0 0.0714 -7.3072 -0.0998 H 0 0 -2.5823 -4.7629 1.0406 H 0 0 -1.2943 -5.8615 1.5224 H 0 0 -2.0299 -6.0074 -0.0928 H 0 0 3.4998 2.7835 3.6852 H 0 0 2.6535 4.3285 3.6683 H 0 0 3.7984 3.9544 2.3806 H 0 0 -0.0348 6.1911 2.9812 H 0 0 -2.2526 3.4469 2.4271 H 0 0 -3.3903 3.0419 1.2045 H 0 0 -1.4716 5.5334 -0.9058 H 0 0 -3.4139 1.9166 -2.4474 H 0 0 -3.6524 3.1128 -1.1976 H 0 0 -5.7579 3.0983 -2.0911 H 0 0 -5.9735 1.9728 -0.7594 H 0 0 -5.6465 0.5333 -4.5406 H 0 0 -5.7497 -0.3748 -0.2371 H 0 0 -4.6755 -1.0482 0.9882 H 0 0 -5.0739 -1.9868 -0.4577 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 203 > 11.33135 > 134.92356 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6255 3.5004 -0.5281 C 0 0 -0.1608 2.2583 -0.4642 C 0 0 0.6610 1.3928 0.2448 N 0 0 1.9045 1.9296 0.5073 C 0 0 1.8135 3.3331 0.0896 C 0 0 3.0509 1.3836 0.9427 C 0 0 3.2982 -0.0689 1.0717 C 0 0 2.5326 -1.0161 0.6203 N 0 0 3.2361 -2.1866 0.8146 C 0 0 4.4895 -1.8573 1.4684 C 0 0 4.5752 -0.5324 1.6591 C 0 0 2.8377 -3.4100 0.4227 C 0 0 1.5695 -3.6556 -0.1706 C 0 0 0.4893 -2.9723 0.3228 N 0 0 -0.6602 -3.3549 -0.3084 C 0 0 -0.3364 -4.3278 -1.2390 C 0 0 1.0870 -4.5314 -1.1339 C 0 0 -1.8521 -2.7796 0.1790 C 0 0 -2.1166 -1.4658 0.0762 C 0 0 -1.4658 -0.4963 -0.6580 N 0 0 -2.2067 0.7479 -0.7301 C 0 0 3 0 0 0 -2.9578 0.7162 0.6389 C 0 0 2 0 0 0 -3.2710 -0.8006 0.8280 C 0 0 2 0 0 0 -1.3677 1.9908 -1.0256 C 0 0 5.6279 0.2867 2.3168 C 0 0 6.6685 0.7864 1.3254 C 0 0 5.4960 -2.8891 1.8523 C 0 0 1.9336 -5.4343 -1.8538 C 0 0 1.5851 -6.6070 -2.3966 C 0 0 -1.3019 -5.0087 -2.1444 C 0 0 2.8843 4.3427 0.3437 C 0 0 0.2033 4.8265 -0.9757 C 0 0 -0.6093 5.5288 -0.3981 O 0 0 0.8532 5.1554 -2.1154 O 0 0 -1.9389 2.8270 -2.1660 C 0 0 -3.3020 3.4332 -1.9280 C 0 0 -3.2740 4.5210 -1.1236 O 0 0 -4.3346 2.9930 -2.4187 O 0 0 -4.1888 1.6361 0.6499 C 0 0 -5.0630 1.5658 1.8986 C 0 0 -6.1106 2.6533 1.9091 C 0 0 -6.7944 2.6295 3.0820 O 0 0 -6.3403 3.4438 1.0063 O 0 0 -4.2175 -1.0552 0.3350 H 0 0 -3.3066 -1.2105 2.3044 C 0 0 -2.2729 1.0436 1.4352 H 0 0 0.4444 0.4162 0.3787 H 0 0 3.9235 2.0146 1.0758 H 0 0 3.4931 -4.2668 0.5523 H 0 0 0.5324 -2.2917 1.0699 H 0 0 -2.5139 -3.4312 0.7414 H 0 0 -0.7513 -0.7522 -1.3285 H 0 0 -2.9417 0.6179 -1.5368 H 0 0 5.1768 1.1355 2.8428 H 0 0 6.1316 -0.3003 3.0935 H 0 0 7.4248 1.3851 1.8432 H 0 0 6.2188 1.4119 0.5477 H 0 0 7.1798 -0.0491 0.8348 H 0 0 6.3823 -2.4501 2.3197 H 0 0 5.8377 -3.4419 0.9709 H 0 0 5.0665 -3.6002 2.5659 H 0 0 2.9821 -5.1555 -1.9468 H 0 0 2.3291 -7.2092 -2.9085 H 0 0 0.5817 -7.0095 -2.3373 H 0 0 -1.5441 -6.0055 -1.7629 H 0 0 -0.8913 -5.1045 -3.1544 H 0 0 -2.2371 -4.4448 -2.2279 H 0 0 3.1284 4.3844 1.4105 H 0 0 2.5877 5.3524 0.0449 H 0 0 3.7923 4.0903 -0.2137 H 0 0 0.5948 6.0441 -2.4408 H 0 0 -1.2755 3.6141 -2.5261 H 0 0 -2.0385 2.1689 -3.0417 H 0 0 -2.3884 4.7633 -0.7833 H 0 0 -3.8360 2.6670 0.5536 H 0 0 -4.8145 1.4288 -0.2268 H 0 0 -4.4414 1.6873 2.7924 H 0 0 -5.5911 0.6079 1.9359 H 0 0 -7.4877 3.3227 3.1133 H 0 0 -2.3365 -1.0448 2.7876 H 0 0 -3.5563 -2.2710 2.4144 H 0 0 -4.0543 -0.6574 2.8737 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 204 > 11.51908 > 135.11129 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5889 3.5063 -0.4453 C 0 0 -0.1795 2.2521 -0.4095 C 0 0 0.6561 1.3809 0.2757 N 0 0 1.8954 1.9265 0.5411 C 0 0 1.7822 3.3396 0.1624 C 0 0 3.0530 1.3836 0.9499 C 0 0 3.3182 -0.0690 1.0398 C 0 0 2.5500 -1.0148 0.5894 N 0 0 3.2673 -2.1824 0.7450 C 0 0 4.5351 -1.8535 1.3712 C 0 0 4.6143 -0.5315 1.5846 C 0 0 2.8693 -3.4033 0.3451 C 0 0 1.5916 -3.6593 -0.2241 C 0 0 0.5168 -2.9625 0.2624 N 0 0 -0.6424 -3.3745 -0.3322 C 0 0 -0.3281 -4.3692 -1.2431 C 0 0 1.0975 -4.5615 -1.1571 C 0 0 -1.8332 -2.8068 0.1676 C 0 0 -2.1061 -1.4937 0.0814 C 0 0 -1.4636 -0.5111 -0.6430 N 0 0 -2.2121 0.7292 -0.6965 C 0 0 3 0 0 0 -2.9566 0.6758 0.6757 C 0 0 2 0 0 0 -3.2641 -0.8448 0.8430 C 0 0 2 0 0 0 -1.3832 1.9818 -0.9760 C 0 0 5.6784 0.2850 2.2276 C 0 0 6.6784 0.8243 1.2152 C 0 0 5.5621 -2.8825 1.7054 C 0 0 1.9352 -5.4818 -1.8655 C 0 0 1.5855 -6.6806 -2.3473 C 0 0 -1.3047 -5.0827 -2.1105 C 0 0 2.8362 4.3585 0.4469 C 0 0 0.1372 4.8385 -0.8443 C 0 0 -0.6980 5.4961 -0.2470 O 0 0 0.7859 5.2277 -1.9655 O 0 0 -1.9564 2.8278 -2.1083 C 0 0 -3.3363 3.3994 -1.8813 C 0 0 -3.3386 4.5034 -1.0988 O 0 0 -4.3567 2.9188 -2.3596 O 0 0 -4.1895 1.5918 0.7069 C 0 0 -5.0348 1.5242 1.9710 C 0 0 -6.0526 2.6337 1.9761 C 0 0 -5.5590 3.7480 2.5694 O 0 0 -7.1691 2.5580 1.4835 O 0 0 -4.2095 -1.0956 0.3456 H 0 0 -3.2997 -1.2775 2.3125 C 0 0 -2.2683 0.9929 1.4733 H 0 0 0.4544 0.3978 0.3831 H 0 0 3.9190 2.0221 1.0904 H 0 0 3.5366 -4.2543 0.4497 H 0 0 0.5685 -2.2618 0.9902 H 0 0 -2.4933 -3.4691 0.7193 H 0 0 -0.7509 -0.7544 -1.3198 H 0 0 -2.9497 0.6052 -1.5015 H 0 0 5.2339 1.1132 2.7906 H 0 0 6.2161 -0.3143 2.9714 H 0 0 7.4428 1.4214 1.7227 H 0 0 6.1946 1.4621 0.4686 H 0 0 7.1845 0.0088 0.6872 H 0 0 6.4570 -2.4442 2.1567 H 0 0 5.8842 -3.4133 0.8032 H 0 0 5.1604 -3.6130 2.4153 H 0 0 2.9767 -5.1944 -2.0008 H 0 0 2.3212 -7.2955 -2.8559 H 0 0 0.5894 -7.0913 -2.2391 H 0 0 -1.5431 -6.0639 -1.6887 H 0 0 -0.9067 -5.2178 -3.1209 H 0 0 -2.2399 -4.5209 -2.2040 H 0 0 3.0821 4.3695 1.5143 H 0 0 2.5218 5.3722 0.1817 H 0 0 3.7473 4.1402 -0.1197 H 0 0 0.5060 6.1210 -2.2587 H 0 0 -1.3044 3.6349 -2.4446 H 0 0 -2.0293 2.1837 -2.9969 H 0 0 -2.4595 4.7798 -0.7683 H 0 0 -3.8448 2.6240 0.5961 H 0 0 -4.8328 1.3785 -0.1557 H 0 0 -4.4182 1.6048 2.8732 H 0 0 -5.5860 0.5802 2.0325 H 0 0 -6.2074 4.4840 2.5601 H 0 0 -2.3327 -1.1098 2.8005 H 0 0 -3.5396 -2.3420 2.4059 H 0 0 -4.0550 -0.7407 2.8872 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 205 > 12.32849 > 135.9207 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0523 3.5145 1.7708 C 0 0 -0.6083 2.2292 1.4739 C 0 0 0.4564 1.3505 1.3655 N 0 0 1.6820 1.9417 1.5743 C 0 0 1.3912 3.3517 1.8343 C 0 0 2.9146 1.4138 1.5713 C 0 0 3.1694 0.0033 1.2164 C 0 0 2.4224 -0.7266 0.4422 N 0 0 3.0829 -1.9273 0.3204 C 0 0 4.2953 -1.8611 1.1171 C 0 0 4.4012 -0.6554 1.6956 C 0 0 2.6840 -2.9582 -0.4416 C 0 0 1.4899 -2.9302 -1.2093 C 0 0 0.3237 -2.5549 -0.5831 N 0 0 -0.7472 -2.6881 -1.4293 C 0 0 -0.2650 -3.1485 -2.6455 C 0 0 1.1585 -3.2843 -2.5076 C 0 0 -2.0537 -2.4658 -0.9332 C 0 0 -2.4194 -1.4435 -0.1428 C 0 0 -1.7182 -0.3456 0.3031 N 0 0 -2.4672 0.5136 1.2098 C 0 0 3 0 0 0 -3.9343 0.1823 0.7578 C 0 0 2 0 0 0 -3.8464 -1.3241 0.3700 C 0 0 2 0 0 0 -1.9369 1.9430 1.3906 C 0 0 5.4198 -0.1070 2.6288 C 0 0 6.5287 0.6327 1.8953 C 0 0 5.2481 -3.0025 1.2340 C 0 0 2.0442 -3.7419 -3.5361 C 0 0 3.3521 -3.4801 -3.6534 C 0 0 -1.0711 -3.4548 -3.8611 C 0 0 2.4467 4.3719 2.1021 C 0 0 -0.5358 4.8371 1.9889 C 0 0 -0.7477 5.6436 1.0965 O 0 0 -0.7614 5.0694 3.3045 O 0 0 -2.9919 2.9786 1.7433 C 0 0 -3.3313 3.9868 0.6634 C 0 0 -2.5864 3.8585 -0.4577 O 0 0 -4.1957 4.8448 0.7967 O 0 0 -4.5866 1.0065 -0.3812 C 0 0 -3.8170 1.2147 -1.6860 C 0 0 -4.0683 0.1620 -2.7388 C 0 0 -5.3600 0.1219 -3.1498 O 0 0 -3.1950 -0.5507 -3.2154 O 0 0 -4.5744 -1.5746 -0.4106 H 0 0 -4.0865 -2.2411 1.5721 C 0 0 -4.5988 0.2924 1.6262 H 0 0 0.3527 0.3533 1.2655 H 0 0 3.7822 2.0255 1.7926 H 0 0 3.3021 -3.8476 -0.5265 H 0 0 0.2592 -2.2725 0.3859 H 0 0 -2.8113 -3.1891 -1.2270 H 0 0 -0.8050 -0.1328 -0.0731 H 0 0 -2.3636 0.0730 2.2136 H 0 0 5.8629 -0.9164 3.2207 H 0 0 4.9470 0.5612 3.3573 H 0 0 6.1379 1.4770 1.3182 H 0 0 7.2583 1.0236 2.6119 H 0 0 7.0583 -0.0335 1.2054 H 0 0 5.6373 -3.2830 0.2496 H 0 0 4.7536 -3.8742 1.6751 H 0 0 6.1088 -2.7600 1.8640 H 0 0 1.6005 -4.3388 -4.3310 H 0 0 3.9096 -3.8762 -4.4963 H 0 0 3.8972 -2.8647 -2.9477 H 0 0 -2.1302 -3.2194 -3.7201 H 0 0 -0.9950 -4.5182 -4.1100 H 0 0 -0.7116 -2.8710 -4.7147 H 0 0 3.1568 4.4182 1.2697 H 0 0 2.9967 4.1253 3.0165 H 0 0 2.0342 5.3773 2.2298 H 0 0 -0.5328 4.3331 3.9119 H 0 0 -2.6886 3.5303 2.6376 H 0 0 -3.9238 2.4864 2.0390 H 0 0 -2.8250 4.5266 -1.1351 H 0 0 -4.8377 1.9933 0.0146 H 0 0 -5.5636 0.5538 -0.5942 H 0 0 -2.7398 1.2995 -1.5217 H 0 0 -4.1229 2.1678 -2.1370 H 0 0 -5.9535 0.7800 -2.7297 H 0 0 -5.0913 -2.0840 1.9782 H 0 0 -3.3665 -2.0669 2.3786 H 0 0 -4.0071 -3.2940 1.2799 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 206 > 12.57684 > 136.16905 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4107 3.7530 0.7134 C 0 0 -0.3164 2.4799 0.7593 C 0 0 0.6387 1.5800 1.1917 N 0 0 1.8980 2.1195 1.2622 C 0 0 1.7103 3.5545 1.0345 C 0 0 3.0681 1.4856 1.4242 C 0 0 3.1132 0.0068 1.3488 C 0 0 2.4355 -0.7160 0.5019 N 0 0 2.8602 -2.0106 0.6966 C 0 0 3.8431 -2.0010 1.7706 C 0 0 4.0385 -0.7480 2.2120 C 0 0 2.4768 -3.0762 -0.0296 C 0 0 1.5554 -2.9846 -1.1088 C 0 0 0.2985 -2.4956 -0.8586 N 0 0 -0.4343 -2.4048 -2.0198 C 0 0 0.3279 -2.9796 -3.0317 C 0 0 1.5845 -3.3638 -2.4426 C 0 0 -1.7521 -1.8597 -1.9860 C 0 0 -2.1303 -0.8488 -1.1812 C 0 0 -1.3460 -0.1399 -0.3063 N 0 0 -2.0480 0.7209 0.6286 C 0 0 3 0 0 0 -3.4987 0.1648 0.4682 C 0 0 2 0 0 0 -3.5522 -0.3073 -1.0172 C 0 0 2 0 0 0 -1.5781 2.1559 0.3702 C 0 0 4.9367 -0.1955 3.2593 C 0 0 4.1870 0.1262 4.5436 C 0 0 4.5012 -3.2442 2.2671 C 0 0 2.7279 -3.9802 -3.0470 C 0 0 2.7464 -4.7683 -4.1287 C 0 0 -0.0953 -3.1236 -4.4535 C 0 0 2.8136 4.5493 1.1480 C 0 0 -0.1348 5.0861 0.4561 C 0 0 0.0792 5.7237 -0.5634 O 0 0 -0.8713 5.5312 1.5017 O 0 0 -2.4728 3.1112 -0.3781 C 0 0 -1.9751 3.3328 -1.7909 C 0 0 -2.5970 4.4099 -2.3376 O 0 0 -1.1644 2.6442 -2.3925 O 0 0 -4.6487 1.0620 0.9481 C 0 0 -5.7142 0.3061 1.7500 C 0 0 -5.2454 -0.0804 3.1334 C 0 0 -6.1810 -0.8551 3.7408 O 0 0 -4.1933 0.2504 3.6591 O 0 0 -3.6693 0.5616 -1.6780 H 0 0 -4.6840 -1.2904 -1.2898 C 0 0 -3.5240 -0.7520 1.0810 H 0 0 0.4714 0.5899 1.2840 H 0 0 4.0125 2.0133 1.4861 H 0 0 2.9236 -4.0502 0.1485 H 0 0 -0.0263 -2.1990 0.0521 H 0 0 -2.4781 -2.3054 -2.6595 H 0 0 -0.3380 -0.2063 -0.3327 H 0 0 -1.7498 0.4621 1.6550 H 0 0 5.4385 0.7054 2.8889 H 0 0 5.7395 -0.9050 3.4880 H 0 0 3.7117 -0.7689 4.9591 H 0 0 4.8793 0.5186 5.2955 H 0 0 3.4091 0.8785 4.3783 H 0 0 3.7519 -3.9661 2.6090 H 0 0 5.0970 -3.7089 1.4746 H 0 0 5.1701 -3.0517 3.1109 H 0 0 3.6880 -3.8190 -2.5588 H 0 0 3.6860 -5.1854 -4.4772 H 0 0 1.8545 -5.0365 -4.6806 H 0 0 -0.9486 -2.4793 -4.6879 H 0 0 0.7138 -2.8415 -5.1347 H 0 0 -0.3892 -4.1579 -4.6586 H 0 0 2.4670 5.5742 0.9827 H 0 0 3.2630 4.5124 2.1462 H 0 0 3.5949 4.3444 0.4089 H 0 0 -0.9474 4.9162 2.2629 H 0 0 -2.5471 4.0652 0.1495 H 0 0 -3.4872 2.7370 -0.4803 H 0 0 -2.3074 4.5701 -3.2612 H 0 0 -4.2613 1.8735 1.5749 H 0 0 -5.1467 1.5199 0.0860 H 0 0 -6.0265 -0.5967 1.2169 H 0 0 -6.5866 0.9574 1.8738 H 0 0 -5.9079 -1.1188 4.6453 H 0 0 -4.6102 -2.1805 -0.6558 H 0 0 -4.6795 -1.6178 -2.3346 H 0 0 -5.6556 -0.8223 -1.1065 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 207 > 12.90741 > 136.49962 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5198 3.7325 0.5186 C 0 0 -0.2127 2.4605 0.5867 C 0 0 0.7221 1.5837 1.1077 N 0 0 1.9737 2.1309 1.2315 C 0 0 1.7969 3.5529 0.9312 C 0 0 3.1337 1.5205 1.5123 C 0 0 3.2068 0.0418 1.5635 C 0 0 2.5240 -0.7712 0.8082 N 0 0 2.9762 -2.0334 1.1198 C 0 0 3.9775 -1.9036 2.1669 C 0 0 4.1767 -0.6096 2.4621 C 0 0 2.6012 -3.1727 0.5121 C 0 0 1.6661 -3.2117 -0.5580 C 0 0 0.4131 -2.6877 -0.3624 N 0 0 -0.3449 -2.7896 -1.5063 C 0 0 0.4133 -3.4780 -2.4465 C 0 0 1.6806 -3.7648 -1.8298 C 0 0 -1.6813 -2.2973 -1.5139 C 0 0 -2.0751 -1.1639 -0.9035 C 0 0 -1.2871 -0.2605 -0.2394 N 0 0 -1.9741 0.7238 0.5735 C 0 0 3 0 0 0 -3.4418 0.1716 0.5321 C 0 0 2 0 0 0 -3.5174 -0.6705 -0.7814 C 0 0 2 0 0 0 -1.4659 2.1189 0.1784 C 0 0 5.0632 0.0473 3.4592 C 0 0 6.4096 0.4290 2.8614 C 0 0 4.6685 -3.0777 2.7738 C 0 0 2.8195 -4.4488 -2.3653 C 0 0 2.8149 -5.4150 -3.2918 C 0 0 -0.0286 -3.8195 -3.8281 C 0 0 2.8810 4.5594 1.1135 C 0 0 -0.0296 5.0642 0.2530 C 0 0 -0.8596 5.6080 0.9662 O 0 0 0.4758 5.6007 -0.8835 O 0 0 -2.3300 3.0261 -0.6616 C 0 0 -2.6052 2.4775 -2.0450 C 0 0 -1.4852 2.1200 -2.7220 O 0 0 -3.7257 2.4166 -2.5370 O 0 0 -4.5549 1.1967 0.7719 C 0 0 -5.8289 0.6134 1.3829 C 0 0 -6.7194 1.7110 1.9104 C 0 0 -7.3643 2.3800 0.9226 O 0 0 -6.8458 1.9775 3.0984 O 0 0 -3.7294 -0.0163 -1.6330 H 0 0 -4.5749 -1.7706 -0.7394 C 0 0 -3.4963 -0.5486 1.3659 H 0 0 0.5487 0.5999 1.2458 H 0 0 4.0623 2.0704 1.6080 H 0 0 3.0714 -4.1144 0.7816 H 0 0 0.0987 -2.2664 0.5014 H 0 0 -2.4090 -2.8973 -2.0516 H 0 0 -0.2786 -0.3190 -0.2826 H 0 0 -1.6687 0.5779 1.6208 H 0 0 5.2286 -0.6181 4.3144 H 0 0 4.5747 0.9383 3.8703 H 0 0 6.2965 1.1186 2.0189 H 0 0 6.9489 -0.4558 2.5059 H 0 0 7.0311 0.9201 3.6169 H 0 0 5.1944 -3.6565 2.0076 H 0 0 3.9474 -3.7330 3.2730 H 0 0 5.4126 -2.7805 3.5187 H 0 0 3.7929 -4.1813 -1.9560 H 0 0 3.7492 -5.8685 -3.6073 H 0 0 1.9062 -5.7934 -3.7441 H 0 0 0.7792 -3.6588 -4.5487 H 0 0 -0.3461 -4.8658 -3.8779 H 0 0 -0.8703 -3.1957 -4.1459 H 0 0 3.2690 4.5266 2.1372 H 0 0 3.7068 4.3645 0.4217 H 0 0 2.5338 5.5809 0.9342 H 0 0 1.1221 5.0442 -1.3690 H 0 0 -1.8847 4.0026 -0.8465 H 0 0 -3.2708 3.2460 -0.1560 H 0 0 -0.6391 2.2586 -2.2462 H 0 0 -4.8193 1.6993 -0.1636 H 0 0 -4.1822 1.9646 1.4616 H 0 0 -5.5913 -0.0489 2.2234 H 0 0 -6.4054 0.0229 0.6676 H 0 0 -7.1750 2.0638 0.0134 H 0 0 -4.5490 -2.3845 -1.6452 H 0 0 -5.5804 -1.3494 -0.6897 H 0 0 -4.4357 -2.4324 0.1219 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 208 > 13.153 > 136.74521 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1569 3.3845 1.0163 C 0 0 -0.6506 2.0342 0.6875 C 0 0 0.5085 1.2953 0.5308 N 0 0 1.6390 1.9899 0.9129 C 0 0 1.1894 3.3708 1.1228 C 0 0 2.8980 1.5825 1.1430 C 0 0 3.3217 0.1687 1.0654 C 0 0 2.6369 -0.7949 0.5312 N 0 0 3.3975 -1.9314 0.6827 C 0 0 4.6185 -1.5609 1.3773 C 0 0 4.6271 -0.2416 1.6263 C 0 0 3.0522 -3.1607 0.2592 C 0 0 1.8440 -3.4560 -0.4390 C 0 0 1.1507 -2.4380 -1.0455 N 0 0 0.0122 -2.9004 -1.6382 C 0 0 -0.0180 -4.2771 -1.4854 C 0 0 1.1567 -4.6289 -0.7305 C 0 0 -0.8058 -1.9583 -2.3019 C 0 0 -1.4148 -0.9381 -1.6697 C 0 0 -1.4356 -0.6432 -0.3210 N 0 0 -2.4793 0.2844 0.0967 C 0 0 3 0 0 0 -3.3554 0.3349 -1.2162 C 0 0 2 0 0 0 -2.3382 0.0577 -2.3569 C 0 0 2 0 0 0 -1.9416 1.6126 0.6580 C 0 0 5.6216 0.6090 2.3327 C 0 0 6.5483 1.3290 1.3644 C 0 0 5.6793 -2.5512 1.7225 C 0 0 1.5941 -5.9207 -0.2934 C 0 0 1.3844 -7.0894 -0.9113 C 0 0 -1.0879 -5.1785 -1.9954 C 0 0 2.1335 4.5105 1.3204 C 0 0 -0.9177 4.6380 0.9654 C 0 0 -1.5766 5.0087 0.0073 O 0 0 -0.7936 5.3130 2.1303 O 0 0 -3.0303 2.3899 1.3975 C 0 0 -2.7431 2.6062 2.8724 C 0 0 -2.3942 1.4738 3.5318 O 0 0 -2.8725 3.6868 3.4348 O 0 0 -4.2184 1.5786 -1.4816 C 0 0 -5.5967 1.4754 -0.8309 C 0 0 -6.2745 2.8176 -0.8023 C 0 0 -6.8339 3.1082 -2.0021 O 0 0 -6.3031 3.5635 0.1659 O 0 0 -1.7683 0.9719 -2.5713 H 0 0 -3.0067 -0.4280 -3.6448 C 0 0 -4.0313 -0.5353 -1.1760 H 0 0 0.5068 0.2961 0.3923 H 0 0 3.6485 2.2957 1.4654 H 0 0 3.7167 -3.9975 0.4568 H 0 0 1.4323 -1.4670 -1.0390 H 0 0 -0.9493 -2.1126 -3.3662 H 0 0 -0.9665 -1.2476 0.3425 H 0 0 -3.0638 -0.2072 0.8849 H 0 0 6.2275 0.0009 3.0140 H 0 0 5.1116 1.3378 2.9725 H 0 0 7.2675 1.9419 1.9172 H 0 0 7.1130 0.6156 0.7543 H 0 0 5.9938 1.9885 0.6892 H 0 0 5.2912 -3.3056 2.4149 H 0 0 6.5459 -2.0831 2.1982 H 0 0 6.0424 -3.0581 0.8221 H 0 0 2.1850 -5.9585 0.6201 H 0 0 1.7805 -8.0062 -0.4863 H 0 0 0.8436 -7.1717 -1.8462 H 0 0 -2.0014 -4.6225 -2.2311 H 0 0 -0.7571 -5.6830 -2.9084 H 0 0 -1.3533 -5.9335 -1.2489 H 0 0 1.6352 5.4829 1.2794 H 0 0 2.6291 4.4333 2.2936 H 0 0 2.9002 4.5171 0.5381 H 0 0 -1.3005 6.1527 2.1225 H 0 0 -3.9756 1.8424 1.3934 H 0 0 -3.2371 3.3478 0.9155 H 0 0 -2.3706 0.6566 2.9913 H 0 0 -3.6996 2.4953 -1.1875 H 0 0 -4.3881 1.7015 -2.5571 H 0 0 -6.2327 0.7666 -1.3748 H 0 0 -5.5467 1.0997 0.1950 H 0 0 -7.2689 3.9874 -1.9985 H 0 0 -3.5544 -1.3634 -3.4851 H 0 0 -2.2641 -0.5988 -4.4314 H 0 0 -3.7127 0.3086 -4.0376 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 209 > 13.16664 > 136.75885 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4764 3.7795 0.7537 C 0 0 -0.2659 2.5127 0.7684 C 0 0 0.6833 1.5956 1.1829 N 0 0 1.9452 2.1236 1.2830 C 0 0 1.7714 3.5635 1.0826 C 0 0 3.1100 1.4834 1.4589 C 0 0 3.1596 0.0055 1.3758 C 0 0 2.4789 -0.7162 0.5308 N 0 0 2.9136 -2.0092 0.7145 C 0 0 3.9061 -1.9999 1.7796 C 0 0 4.0971 -0.7487 2.2272 C 0 0 2.5324 -3.0731 -0.0148 C 0 0 1.6037 -2.9824 -1.0878 C 0 0 0.3590 -2.4607 -0.8406 N 0 0 -0.3851 -2.3941 -1.9960 C 0 0 0.3631 -2.9965 -3.0017 C 0 0 1.6144 -3.3922 -2.4122 C 0 0 -1.7022 -1.8497 -1.9634 C 0 0 -2.0858 -0.8313 -1.1711 C 0 0 -1.3063 -0.0978 -0.3117 N 0 0 -2.0132 0.7621 0.6226 C 0 0 3 0 0 0 -3.4629 0.1899 0.4655 C 0 0 2 0 0 0 -3.5145 -0.3092 -1.0105 C 0 0 2 0 0 0 -1.5351 2.2046 0.3855 C 0 0 5.0027 -0.1980 3.2691 C 0 0 4.2626 0.1214 4.5595 C 0 0 4.5785 -3.2415 2.2600 C 0 0 2.7366 -4.0486 -3.0128 C 0 0 2.7084 -4.9141 -4.0335 C 0 0 -0.0698 -3.1627 -4.4182 C 0 0 2.8815 4.5461 1.2333 C 0 0 -0.0412 5.1299 0.5347 C 0 0 0.1835 5.7902 -0.4681 O 0 0 -0.7683 5.5597 1.5939 O 0 0 -2.4487 3.1806 -0.3122 C 0 0 -2.3719 3.0052 -1.8114 C 0 0 -3.4693 3.5470 -2.4004 O 0 0 -1.4542 2.4939 -2.4358 O 0 0 -4.6231 1.0772 0.9319 C 0 0 -5.7594 0.3116 1.6153 C 0 0 -5.3756 -0.1748 2.9889 C 0 0 -5.3327 0.8481 3.8773 O 0 0 -5.1321 -1.3385 3.2738 O 0 0 -3.6484 0.5449 -1.6847 H 0 0 -4.6314 -1.3124 -1.2746 C 0 0 -3.4789 -0.7151 1.0951 H 0 0 0.5064 0.6063 1.2657 H 0 0 4.0526 2.0108 1.5481 H 0 0 2.9895 -4.0440 0.1544 H 0 0 0.0448 -2.1414 0.0659 H 0 0 -2.4284 -2.3109 -2.6260 H 0 0 -0.2980 -0.1561 -0.3421 H 0 0 -1.7160 0.4974 1.6479 H 0 0 5.5013 0.7036 2.8966 H 0 0 5.8071 -0.9077 3.4913 H 0 0 3.7886 -0.7744 4.9751 H 0 0 4.9611 0.5103 5.3076 H 0 0 3.4854 0.8764 4.4028 H 0 0 3.8383 -3.9758 2.5948 H 0 0 5.1771 -3.6899 1.4603 H 0 0 5.2472 -3.0516 3.1044 H 0 0 3.7140 -3.8516 -2.5755 H 0 0 3.6307 -5.3599 -4.3923 H 0 0 1.7908 -5.2174 -4.5225 H 0 0 -0.8806 -2.4732 -4.6745 H 0 0 0.7550 -2.9573 -5.1077 H 0 0 -0.4282 -4.1826 -4.5887 H 0 0 2.5461 5.5775 1.0903 H 0 0 3.3168 4.4825 2.2362 H 0 0 3.6700 4.3526 0.4987 H 0 0 -0.8580 4.9241 2.3366 H 0 0 -2.2021 4.2200 -0.1031 H 0 0 -3.4779 3.0708 0.0172 H 0 0 -3.4380 3.4628 -3.3772 H 0 0 -4.2494 1.8252 1.6406 H 0 0 -5.0488 1.6092 0.0736 H 0 0 -6.0869 -0.5496 1.0266 H 0 0 -6.6375 0.9599 1.7240 H 0 0 -5.0846 0.5414 4.7755 H 0 0 -4.5667 -2.1756 -0.6039 H 0 0 -4.5988 -1.6807 -2.3052 H 0 0 -5.6114 -0.8452 -1.1409 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 210 > 14.12462 > 137.71683 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5199 3.7141 0.9129 C 0 0 -0.2293 2.4550 0.8002 C 0 0 0.6683 1.5109 1.2660 N 0 0 1.9192 2.0186 1.5072 C 0 0 1.7765 3.4679 1.3521 C 0 0 3.0563 1.3593 1.7716 C 0 0 3.1032 -0.1164 1.6520 C 0 0 2.4829 -0.8105 0.7400 N 0 0 2.8898 -2.1123 0.9251 C 0 0 3.7962 -2.1404 2.0630 C 0 0 3.9676 -0.9017 2.5519 C 0 0 2.5584 -3.1542 0.1421 C 0 0 1.7223 -3.0275 -1.0002 C 0 0 0.4628 -2.5081 -0.8411 N 0 0 -0.1850 -2.4131 -2.0508 C 0 0 0.6441 -2.9846 -3.0095 C 0 0 1.8428 -3.3980 -2.3307 C 0 0 -1.5022 -1.8732 -2.1079 C 0 0 -1.9396 -0.8572 -1.3408 C 0 0 -1.2188 -0.1232 -0.4326 N 0 0 -1.9824 0.7385 0.4527 C 0 0 3 0 0 0 -3.4286 0.1967 0.1832 C 0 0 2 0 0 0 -3.3751 -0.3361 -1.2825 C 0 0 2 0 0 0 -1.4588 2.1764 0.2874 C 0 0 4.8009 -0.3873 3.6698 C 0 0 3.9736 -0.0968 4.9130 C 0 0 4.4145 -3.4021 2.5656 C 0 0 3.0118 -4.0372 -2.8550 C 0 0 3.0737 -4.8676 -3.9027 C 0 0 0.3276 -3.1086 -4.4606 C 0 0 2.8735 4.4276 1.6635 C 0 0 0.0277 5.0816 0.7375 C 0 0 0.4104 5.8350 -0.1448 O 0 0 -0.8730 5.4129 1.6942 O 0 0 -2.2898 3.1837 -0.4675 C 0 0 -2.2354 2.9191 -1.9538 C 0 0 -3.3471 3.4109 -2.5588 O 0 0 -1.3159 2.3877 -2.5592 O 0 0 -4.5949 1.1280 0.5333 C 0 0 -5.8408 0.4167 1.0668 C 0 0 -5.6304 -0.1597 2.4427 C 0 0 -5.5776 0.8157 3.3821 O 0 0 -5.5192 -1.3521 2.6894 O 0 0 -3.4673 0.5001 -1.9844 H 0 0 -4.4657 -1.3528 -1.6028 C 0 0 -3.5209 -0.6919 0.8289 H 0 0 0.4772 0.5213 1.2896 H 0 0 3.9886 1.8753 1.9706 H 0 0 2.9898 -4.1342 0.3243 H 0 0 0.0758 -2.2096 0.0442 H 0 0 -2.1784 -2.3335 -2.8219 H 0 0 -0.2113 -0.1902 -0.3903 H 0 0 -1.7713 0.4515 1.4936 H 0 0 5.3308 0.5194 3.3575 H 0 0 5.5835 -1.1095 3.9278 H 0 0 3.4719 -1.0011 5.2742 H 0 0 4.6198 0.2726 5.7157 H 0 0 3.2100 0.6637 4.7205 H 0 0 3.6408 -4.1269 2.8414 H 0 0 5.0552 -3.8506 1.7992 H 0 0 5.0325 -3.2380 3.4531 H 0 0 3.9477 -3.8575 -2.3284 H 0 0 4.0247 -5.3026 -4.1932 H 0 0 2.2031 -5.1527 -4.4805 H 0 0 -0.4573 -2.4075 -4.7627 H 0 0 1.2062 -2.8887 -5.0751 H 0 0 -0.0191 -4.1216 -4.6875 H 0 0 2.5588 5.4696 1.5554 H 0 0 3.2147 4.2987 2.6961 H 0 0 3.7247 4.2690 0.9933 H 0 0 -1.0760 4.7133 2.3517 H 0 0 -1.9458 4.2089 -0.3436 H 0 0 -3.3189 3.1905 -0.1157 H 0 0 -3.3267 3.2686 -3.5291 H 0 0 -4.2696 1.8414 1.2991 H 0 0 -4.8890 1.6986 -0.3546 H 0 0 -6.1719 -0.3888 0.4072 H 0 0 -6.6778 1.1232 1.1266 H 0 0 -5.4398 0.4486 4.2812 H 0 0 -4.4556 -2.1921 -0.8994 H 0 0 -4.3512 -1.7565 -2.6141 H 0 0 -5.4529 -0.8846 -1.5699 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 211 > 14.25255 > 137.84476 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4096 3.7672 0.5937 C 0 0 -0.3123 2.4934 0.6975 C 0 0 0.6629 1.6108 1.1237 N 0 0 1.9180 2.1614 1.1620 C 0 0 1.7164 3.5870 0.8961 C 0 0 3.0969 1.5461 1.3304 C 0 0 3.1625 0.0672 1.2956 C 0 0 2.4775 -0.6871 0.4831 N 0 0 2.9296 -1.9688 0.6995 C 0 0 3.9362 -1.9160 1.7493 C 0 0 4.1204 -0.6495 2.1554 C 0 0 2.5508 -3.0562 0.0040 C 0 0 1.6063 -2.9991 -1.0577 C 0 0 0.3550 -2.5000 -0.7999 N 0 0 -0.4018 -2.4505 -1.9480 C 0 0 0.3440 -3.0512 -2.9569 C 0 0 1.6093 -3.4207 -2.3783 C 0 0 -1.7249 -1.9199 -1.9041 C 0 0 -2.1092 -0.9017 -1.1115 C 0 0 -1.3278 -0.1575 -0.2629 N 0 0 -2.0335 0.7117 0.6646 C 0 0 3 0 0 0 -3.4719 0.1085 0.5400 C 0 0 2 0 0 0 -3.5406 -0.3913 -0.9349 C 0 0 2 0 0 0 -1.5896 2.1539 0.3738 C 0 0 5.0362 -0.0540 3.1631 C 0 0 4.3133 0.3074 4.4523 C 0 0 4.6304 -3.1347 2.2579 C 0 0 2.7371 -4.0613 -2.9847 C 0 0 2.7161 -4.9284 -4.0042 C 0 0 -0.1025 -3.2351 -4.3667 C 0 0 2.8174 4.5898 0.9476 C 0 0 -0.1331 5.0881 0.2802 C 0 0 -0.0453 5.6150 -0.8182 O 0 0 -0.7181 5.6523 1.3637 O 0 0 -2.5397 3.0981 -0.3178 C 0 0 -2.3746 3.0257 -1.8193 C 0 0 -3.3869 3.6969 -2.4285 O 0 0 -1.4687 2.4767 -2.4282 O 0 0 -4.6472 0.9657 1.0271 C 0 0 -5.7341 0.1645 1.7546 C 0 0 -5.5240 0.0955 3.2473 C 0 0 -4.2831 -0.3399 3.5692 O 0 0 -6.3859 0.3541 4.0764 O 0 0 -3.6900 0.4632 -1.6067 H 0 0 -4.6546 -1.4033 -1.1780 C 0 0 -3.4554 -0.7988 1.1669 H 0 0 0.5024 0.6254 1.2655 H 0 0 4.0349 2.0882 1.3679 H 0 0 3.0211 -4.0176 0.1904 H 0 0 0.0465 -2.1768 0.1068 H 0 0 -2.4545 -2.3905 -2.5567 H 0 0 -0.3196 -0.2031 -0.3060 H 0 0 -1.7133 0.4807 1.6907 H 0 0 5.5207 0.8379 2.7505 H 0 0 5.8501 -0.7484 3.3992 H 0 0 3.8485 -0.5744 4.9064 H 0 0 5.0211 0.7246 5.1758 H 0 0 3.5309 1.0537 4.2814 H 0 0 3.9046 -3.8671 2.6272 H 0 0 5.2223 -3.6022 1.4640 H 0 0 5.3090 -2.9104 3.0863 H 0 0 3.7144 -3.8485 -2.5539 H 0 0 3.6435 -5.3599 -4.3676 H 0 0 1.8004 -5.2469 -4.4864 H 0 0 -0.9309 -2.5649 -4.6173 H 0 0 0.7085 -3.0157 -5.0678 H 0 0 -0.4409 -4.2632 -4.5275 H 0 0 2.4624 5.6054 0.7481 H 0 0 3.2839 4.5966 1.9385 H 0 0 3.5856 4.3573 0.2025 H 0 0 -0.7084 5.1116 2.1828 H 0 0 -2.3928 4.1323 -0.0067 H 0 0 -3.5747 2.8798 -0.0767 H 0 0 -3.3021 3.6739 -3.4059 H 0 0 -4.2864 1.7517 1.7008 H 0 0 -5.1182 1.4523 0.1653 H 0 0 -5.8442 -0.8531 1.3694 H 0 0 -6.6930 0.6752 1.6010 H 0 0 -4.1583 -0.4034 4.5400 H 0 0 -4.5519 -2.2811 -0.5309 H 0 0 -4.6566 -1.7466 -2.2180 H 0 0 -5.6350 -0.9541 -0.9907 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 45 > 212 > 14.88863 > 138.48084 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0638 3.0264 2.3549 C 0 0 -0.7094 1.9026 1.6547 C 0 0 0.3453 1.2850 1.0049 N 0 0 1.5623 1.8818 1.2517 C 0 0 1.2619 3.0331 2.1077 C 0 0 2.8076 1.5552 0.8764 C 0 0 3.1596 0.3417 0.1093 C 0 0 2.3505 -0.6199 -0.2225 N 0 0 3.1315 -1.5536 -0.8658 C 0 0 4.4959 -1.0548 -0.9047 C 0 0 4.5675 0.1398 -0.3002 C 0 0 2.7170 -2.7351 -1.3508 C 0 0 1.3768 -3.2087 -1.3087 C 0 0 0.3317 -2.3164 -1.3443 N 0 0 -0.8649 -2.9805 -1.3956 C 0 0 -0.6022 -4.3425 -1.3592 C 0 0 0.8246 -4.4832 -1.3221 C 0 0 -2.0598 -2.2448 -1.5628 C 0 0 -2.4257 -1.1838 -0.8266 C 0 0 -1.8139 -0.5570 0.2403 N 0 0 -2.6734 0.4166 0.8906 C 0 0 2 0 0 0 -3.6044 0.8372 -0.2938 C 0 0 2 0 0 0 -3.7597 -0.4902 -1.0845 C 0 0 2 0 0 0 -2.0220 1.5605 1.6591 C 0 0 5.7190 1.0628 -0.1117 C 0 0 6.3757 0.8895 1.2502 C 0 0 5.6173 -1.8119 -1.5351 C 0 0 1.6145 -5.6777 -1.3003 C 0 0 1.3103 -6.8494 -1.8717 C 0 0 -1.6307 -5.4204 -1.3697 C 0 0 2.2949 3.9947 2.5943 C 0 0 -0.6614 4.0626 3.1943 C 0 0 -1.0973 5.1255 2.7841 O 0 0 -0.6201 3.6776 4.4893 O 0 0 -3.0718 2.3073 2.4763 C 0 0 -3.0858 1.8287 3.9107 C 0 0 -3.9007 2.6213 4.6544 O 0 0 -2.4831 0.8669 4.3629 O 0 0 -3.0105 1.9695 -1.1670 C 0 0 -3.9862 2.4647 -2.2395 C 0 0 -3.4296 3.6468 -3.0006 C 0 0 -4.3298 4.1274 -3.8978 O 0 0 -2.3135 4.1250 -2.8529 O 0 0 -3.8986 -0.3121 -2.1554 H 0 0 -4.9408 -1.3168 -0.5681 C 0 0 -4.5744 1.1766 0.0905 H 0 0 0.2431 0.4683 0.4231 H 0 0 3.6379 2.1780 1.1909 H 0 0 3.4449 -3.4079 -1.7973 H 0 0 0.4330 -1.3108 -1.3827 H 0 0 -2.7462 -2.6097 -2.3240 H 0 0 -1.0462 -1.0135 0.7170 H 0 0 -3.2723 -0.1504 1.6181 H 0 0 5.3998 2.1025 -0.2435 H 0 0 6.4725 0.8935 -0.8893 H 0 0 7.2198 1.5794 1.3513 H 0 0 5.6755 1.0936 2.0665 H 0 0 6.7573 -0.1294 1.3773 H 0 0 6.5745 -1.2904 -1.4455 H 0 0 5.7395 -2.7898 -1.0572 H 0 0 5.4268 -1.9661 -2.6023 H 0 0 2.5778 -5.6220 -0.7962 H 0 0 2.0014 -7.6832 -1.7999 H 0 0 0.3978 -7.0101 -2.4330 H 0 0 -1.7523 -5.8202 -2.3811 H 0 0 -1.3515 -6.2367 -0.6966 H 0 0 -2.6042 -5.0472 -1.0350 H 0 0 1.8670 4.7948 3.2057 H 0 0 3.0416 3.4800 3.2082 H 0 0 2.8040 4.4712 1.7500 H 0 0 -1.0023 4.3566 5.0853 H 0 0 -4.0763 2.1375 2.0734 H 0 0 -2.9219 3.3867 2.4339 H 0 0 -3.9366 2.3284 5.5900 H 0 0 -2.7538 2.8260 -0.5326 H 0 0 -2.0754 1.6445 -1.6403 H 0 0 -4.1994 1.6749 -2.9655 H 0 0 -4.9224 2.7772 -1.7634 H 0 0 -5.1869 3.6505 -3.9194 H 0 0 -5.8771 -0.7617 -0.6893 H 0 0 -5.0370 -2.2538 -1.1273 H 0 0 -4.8354 -1.5730 0.4915 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 1 > 0 > 122.76846 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0788 3.1132 2.2153 C 0 0 -0.5884 2.0380 1.4621 C 0 0 0.4682 1.3288 0.9166 N 0 0 1.7021 1.8371 1.2611 C 0 0 1.4181 3.0090 2.0950 C 0 0 2.9463 1.4254 0.9747 C 0 0 3.2639 0.1974 0.2162 C 0 0 2.4317 -0.7588 -0.0696 N 0 0 3.1817 -1.7221 -0.7065 C 0 0 4.5529 -1.2499 -0.7889 C 0 0 4.6562 -0.0348 -0.2306 C 0 0 2.7247 -2.9063 -1.1456 C 0 0 1.3656 -3.3085 -1.0517 C 0 0 0.3890 -2.3769 -1.3174 N 0 0 -0.8507 -2.9565 -1.3029 C 0 0 -0.6883 -4.2991 -1.0045 C 0 0 0.7206 -4.5163 -0.8270 C 0 0 -1.9642 -2.1678 -1.6652 C 0 0 -2.3089 -1.0268 -1.0472 C 0 0 -1.7551 -0.3871 0.0438 N 0 0 -2.5848 0.6947 0.5400 C 0 0 2 0 0 0 -3.3288 1.1296 -0.7639 C 0 0 2 0 0 0 -3.5247 -0.2261 -1.5019 C 0 0 2 0 0 0 -1.9196 1.8082 1.3393 C 0 0 5.8330 0.8588 -0.0549 C 0 0 5.8312 2.0107 -1.0494 C 0 0 5.6387 -2.0440 -1.4349 C 0 0 1.3238 -5.7778 -0.5168 C 0 0 2.4851 -5.9828 0.1176 C 0 0 -1.7683 -5.3196 -0.8991 C 0 0 2.4762 3.8758 2.6933 C 0 0 -0.5120 4.1782 3.0231 C 0 0 -0.8146 4.0750 4.2000 O 0 0 -0.6435 5.2956 2.2725 O 0 0 -2.9802 2.6701 2.0172 C 0 0 -3.2238 2.2163 3.4393 C 0 0 -4.1128 3.0475 4.0429 O 0 0 -2.7224 1.2482 3.9910 O 0 0 -2.5230 2.1427 -1.6186 C 0 0 -3.3091 2.7092 -2.8063 C 0 0 -4.3978 3.6683 -2.3874 C 0 0 -5.2233 3.9235 -3.4347 O 0 0 -4.5261 4.1775 -1.2843 O 0 0 -3.5124 -0.0998 -2.5893 H 0 0 -4.8380 -0.9015 -1.0996 C 0 0 -4.2975 1.5748 -0.5093 H 0 0 0.3521 0.5227 0.3222 H 0 0 3.7953 1.9872 1.3485 H 0 0 3.4132 -3.6219 -1.5864 H 0 0 0.5664 -1.4078 -1.5470 H 0 0 -2.5834 -2.5380 -2.4785 H 0 0 -1.0811 -0.8718 0.6237 H 0 0 -3.3164 0.2230 1.2124 H 0 0 6.7642 0.2949 -0.1770 H 0 0 5.8657 1.2485 0.9683 H 0 0 4.9507 2.6495 -0.9271 H 0 0 5.8434 1.6419 -2.0808 H 0 0 6.7195 2.6341 -0.9046 H 0 0 5.8028 -2.9826 -0.8951 H 0 0 6.5916 -1.5079 -1.4575 H 0 0 5.3793 -2.2792 -2.4727 H 0 0 0.7625 -6.6681 -0.7945 H 0 0 2.8267 -6.9951 0.3088 H 0 0 3.1106 -5.1742 0.4768 H 0 0 -2.7625 -4.8629 -0.9315 H 0 0 -1.6873 -5.8693 0.0443 H 0 0 -1.6968 -6.0338 -1.7256 H 0 0 3.1249 3.2918 3.3546 H 0 0 2.0596 4.6933 3.2893 H 0 0 3.0920 4.3279 1.9087 H 0 0 -1.0291 6.0374 2.7856 H 0 0 -3.9357 2.5980 1.4860 H 0 0 -2.7171 3.7284 1.9967 H 0 0 -4.2943 2.7756 4.9678 H 0 0 -1.6113 1.6659 -1.9995 H 0 0 -2.1972 2.9843 -0.9972 H 0 0 -3.7545 1.9050 -3.3988 H 0 0 -2.6209 3.2675 -3.4514 H 0 0 -5.9333 4.5559 -3.1932 H 0 0 -5.6903 -0.2689 -1.3696 H 0 0 -4.8907 -1.0972 -0.0234 H 0 0 -4.9597 -1.8593 -1.6171 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 2 > 1.73898 > 124.50744 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0972 2.9230 2.3655 C 0 0 -0.7568 1.8314 1.6295 C 0 0 0.2888 1.2270 0.9527 N 0 0 1.5126 1.8059 1.2109 C 0 0 1.2286 2.9221 2.1180 C 0 0 2.7505 1.4905 0.8020 C 0 0 3.0808 0.3122 -0.0271 C 0 0 2.2795 -0.6685 -0.3185 N 0 0 3.0366 -1.5599 -1.0456 C 0 0 4.3766 -1.0156 -1.1777 C 0 0 4.4575 0.1666 -0.5502 C 0 0 2.6153 -2.7405 -1.5277 C 0 0 1.2902 -3.2329 -1.3842 C 0 0 0.2415 -2.3457 -1.4657 N 0 0 -0.9566 -3.0075 -1.4366 C 0 0 -0.6907 -4.3612 -1.3113 C 0 0 0.7371 -4.4995 -1.2577 C 0 0 -2.1456 -2.2700 -1.6272 C 0 0 -2.5024 -1.2033 -0.8943 C 0 0 -1.8877 -0.5944 0.1816 N 0 0 -2.7366 0.3866 0.8324 C 0 0 2 0 0 0 -3.6427 0.8397 -0.3581 C 0 0 2 0 0 0 -3.8165 -0.4776 -1.1642 C 0 0 2 0 0 0 -2.0730 1.5036 1.6281 C 0 0 5.5880 1.1260 -0.4317 C 0 0 6.3725 0.9303 0.8573 C 0 0 5.4664 -1.7196 -1.9148 C 0 0 1.4376 -5.7438 -1.1438 C 0 0 2.6403 -5.9428 -0.5897 C 0 0 -1.6961 -5.4589 -1.2557 C 0 0 2.2749 3.8449 2.6494 C 0 0 -0.6837 3.9237 3.2542 C 0 0 -0.8431 3.7830 4.4551 O 0 0 -0.9920 5.0331 2.5445 O 0 0 -3.1152 2.2386 2.4655 C 0 0 -3.1439 1.7121 3.8832 C 0 0 -4.0087 2.4460 4.6307 O 0 0 -2.5084 0.7648 4.3212 O 0 0 -3.0105 1.9680 -1.2095 C 0 0 -3.9542 2.4937 -2.2956 C 0 0 -3.3586 3.6699 -3.0303 C 0 0 -4.2583 4.1697 -3.9161 O 0 0 -2.2338 4.1219 -2.8786 O 0 0 -3.9349 -0.2860 -2.2351 H 0 0 -5.0232 -1.2820 -0.6735 C 0 0 -4.6095 1.1974 0.0172 H 0 0 0.1741 0.4360 0.3384 H 0 0 3.5908 2.0940 1.1274 H 0 0 3.3156 -3.3871 -2.0496 H 0 0 0.3421 -1.3472 -1.5911 H 0 0 -2.8230 -2.6283 -2.3987 H 0 0 -1.1262 -1.0622 0.6576 H 0 0 -3.3563 -0.1794 1.5433 H 0 0 6.2714 1.0132 -1.2810 H 0 0 5.2210 2.1565 -0.4929 H 0 0 5.7420 1.0741 1.7405 H 0 0 6.8034 -0.0755 0.9084 H 0 0 7.1948 1.6512 0.9105 H 0 0 5.1950 -1.8560 -2.9669 H 0 0 5.6578 -2.7034 -1.4730 H 0 0 6.4103 -1.1673 -1.8887 H 0 0 0.9233 -6.6290 -1.5135 H 0 0 3.2258 -5.1425 -0.1523 H 0 0 3.0595 -6.9431 -0.5485 H 0 0 -2.7110 -5.0725 -1.1185 H 0 0 -1.4848 -6.1341 -0.4202 H 0 0 -1.6762 -6.0378 -2.1846 H 0 0 2.7762 4.3702 1.8297 H 0 0 3.0262 3.2889 3.2202 H 0 0 1.8610 4.6064 3.3171 H 0 0 -1.3798 5.7339 3.1108 H 0 0 -4.1188 2.0966 2.0492 H 0 0 -2.9501 3.3167 2.4632 H 0 0 -4.0522 2.1247 5.5566 H 0 0 -2.7489 2.8129 -0.5614 H 0 0 -2.0729 1.6287 -1.6678 H 0 0 -4.8938 2.8204 -1.8361 H 0 0 -4.1692 1.7171 -3.0350 H 0 0 -3.8952 4.9341 -4.4123 H 0 0 -5.1307 -2.2119 -1.2424 H 0 0 -5.9451 -0.7054 -0.8043 H 0 0 -4.9402 -1.5494 0.3854 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 3 > 1.75062 > 124.51908 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1377 3.0640 2.1872 C 0 0 -0.5279 1.9664 1.4656 C 0 0 0.5237 1.3009 0.8595 N 0 0 1.7550 1.8490 1.1474 C 0 0 1.4720 3.0091 1.9982 C 0 0 2.9973 1.4766 0.8051 C 0 0 3.3220 0.2540 0.0401 C 0 0 2.4965 -0.7027 -0.2637 N 0 0 3.2559 -1.6554 -0.9058 C 0 0 4.6238 -1.1725 -0.9784 C 0 0 4.7193 0.0305 -0.3941 C 0 0 2.8148 -2.8400 -1.3593 C 0 0 1.4636 -3.2725 -1.2784 C 0 0 0.4525 -2.3572 -1.4427 N 0 0 -0.7661 -2.9800 -1.4208 C 0 0 -0.5536 -4.3350 -1.2137 C 0 0 0.8682 -4.5194 -1.1430 C 0 0 -1.9243 -2.2158 -1.6844 C 0 0 -2.2732 -1.1083 -1.0110 C 0 0 -1.6775 -0.4730 0.0600 N 0 0 -2.5205 0.5545 0.6427 C 0 0 2 0 0 0 -3.3754 0.9848 -0.5938 C 0 0 2 0 0 0 -3.5539 -0.3569 -1.3588 C 0 0 2 0 0 0 -1.8536 1.6827 1.4194 C 0 0 5.8816 0.9471 -0.2479 C 0 0 6.5810 0.7760 1.0925 C 0 0 5.7232 -1.9495 -1.6222 C 0 0 1.6182 -5.7256 -0.9597 C 0 0 1.2686 -6.9561 -1.3535 C 0 0 -1.6208 -5.3679 -1.0985 C 0 0 2.5264 3.9156 2.5415 C 0 0 -0.4499 4.1143 3.0161 C 0 0 -0.6593 4.0223 4.2140 O 0 0 -0.6941 5.2061 2.2561 O 0 0 -2.9042 2.4868 2.1792 C 0 0 -3.0142 2.0192 3.6133 C 0 0 -3.8744 2.8195 4.2950 O 0 0 -2.4414 1.0626 4.1133 O 0 0 -2.6877 2.0654 -1.4687 C 0 0 -3.5777 2.6121 -2.5906 C 0 0 -4.7185 3.4579 -2.0777 C 0 0 -5.6505 3.6261 -3.0503 O 0 0 -4.8027 3.9566 -0.9653 O 0 0 -3.6221 -0.2009 -2.4401 H 0 0 -4.8027 -1.1080 -0.8901 C 0 0 -4.3454 1.3692 -0.2583 H 0 0 0.4079 0.4906 0.2712 H 0 0 3.8431 2.0651 1.1436 H 0 0 3.5183 -3.5410 -1.8008 H 0 0 0.5906 -1.3679 -1.6026 H 0 0 -2.5854 -2.5875 -2.4638 H 0 0 -0.9499 -0.9451 0.5824 H 0 0 -3.1792 0.0327 1.3524 H 0 0 5.5637 1.9880 -0.3734 H 0 0 6.6075 0.7697 -1.0497 H 0 0 6.9669 -0.2425 1.2094 H 0 0 5.9064 0.9809 1.9300 H 0 0 7.4273 1.4666 1.1659 H 0 0 5.8446 -2.9229 -1.1350 H 0 0 6.6875 -1.4371 -1.5582 H 0 0 5.5089 -2.1144 -2.6833 H 0 0 2.5897 -5.6322 -0.4769 H 0 0 1.9331 -7.7939 -1.1675 H 0 0 0.3443 -7.1657 -1.8778 H 0 0 -2.5852 -4.9192 -0.8384 H 0 0 -1.3821 -6.0929 -0.3141 H 0 0 -1.7411 -5.8986 -2.0479 H 0 0 3.2284 3.3575 3.1699 H 0 0 2.1106 4.7191 3.1569 H 0 0 3.0852 4.3878 1.7267 H 0 0 -1.0810 5.9386 2.7813 H 0 0 -3.8934 2.3642 1.7241 H 0 0 -2.6993 3.5575 2.1421 H 0 0 -3.9706 2.5368 5.2294 H 0 0 -1.7740 1.6556 -1.9168 H 0 0 -2.3761 2.9108 -0.8451 H 0 0 -3.9838 1.7973 -3.1967 H 0 0 -2.9730 3.2515 -3.2440 H 0 0 -6.3978 4.1844 -2.7467 H 0 0 -5.7009 -0.5115 -1.0821 H 0 0 -4.7713 -1.3350 0.1809 H 0 0 -4.9140 -2.0562 -1.4270 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 4 > 1.90899999999999 > 124.67746 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1053 2.8737 2.4442 C 0 0 -0.7373 1.7806 1.6864 C 0 0 0.3347 1.1629 1.0654 N 0 0 1.5494 1.7336 1.3788 C 0 0 1.2308 2.8605 2.2610 C 0 0 2.8034 1.4038 1.0357 C 0 0 3.1670 0.2144 0.2364 C 0 0 2.3647 -0.7446 -0.1185 N 0 0 3.1543 -1.6635 -0.7729 C 0 0 4.5164 -1.1584 -0.7940 C 0 0 4.5768 0.0315 -0.1786 C 0 0 2.7452 -2.8410 -1.2728 C 0 0 1.4014 -3.3034 -1.2432 C 0 0 0.3724 -2.4005 -1.3606 N 0 0 -0.8320 -3.0492 -1.4079 C 0 0 -0.5926 -4.4105 -1.2911 C 0 0 0.8313 -4.5690 -1.2044 C 0 0 -2.0035 -2.2967 -1.6450 C 0 0 -2.3861 -1.2323 -0.9223 C 0 0 -1.8186 -0.6340 0.1846 N 0 0 -2.6898 0.3501 0.8006 C 0 0 2 0 0 0 -3.5401 0.8133 -0.4272 C 0 0 2 0 0 0 -3.6823 -0.4978 -1.2487 C 0 0 2 0 0 0 -2.0545 1.4625 1.6254 C 0 0 5.7320 0.9335 0.0789 C 0 0 5.7582 2.1187 -0.8749 C 0 0 5.6407 -1.8989 -1.4383 C 0 0 1.6041 -5.7698 -1.0934 C 0 0 1.2886 -6.9751 -1.5825 C 0 0 -1.6382 -5.4715 -1.2738 C 0 0 2.2569 3.7823 2.8322 C 0 0 -0.7263 3.8902 3.2905 C 0 0 -0.9271 3.7736 4.4878 O 0 0 -1.0115 4.9838 2.5477 O 0 0 -3.1279 2.2077 2.4130 C 0 0 -3.2120 1.6982 3.8346 C 0 0 -4.0742 2.4663 4.5501 O 0 0 -2.6209 0.7349 4.2990 O 0 0 -2.8675 1.9435 -1.2444 C 0 0 -3.7657 2.4854 -2.3609 C 0 0 -3.1236 3.6480 -3.0778 C 0 0 -3.9707 4.1405 -4.0178 O 0 0 -2.0068 4.0973 -2.8697 O 0 0 -3.7486 -0.2988 -2.3228 H 0 0 -4.9154 -1.2982 -0.8212 C 0 0 -4.5214 1.1724 -0.0932 H 0 0 0.2438 0.3665 0.4542 H 0 0 3.6297 2.0062 1.3968 H 0 0 3.4735 -3.5142 -1.7175 H 0 0 0.4910 -1.3999 -1.4507 H 0 0 -2.6484 -2.6440 -2.4491 H 0 0 -1.0860 -1.1123 0.6943 H 0 0 -3.3434 -0.2138 1.4821 H 0 0 6.6755 0.3855 -0.0200 H 0 0 5.7147 1.2874 1.1155 H 0 0 4.8591 2.7354 -0.7786 H 0 0 5.8327 1.7855 -1.9157 H 0 0 6.6246 2.7533 -0.6621 H 0 0 5.8134 -2.8541 -0.9314 H 0 0 6.5797 -1.3390 -1.4112 H 0 0 5.4183 -2.0979 -2.4921 H 0 0 2.5647 -5.6918 -0.5867 H 0 0 1.9684 -7.8101 -1.4466 H 0 0 0.3785 -7.1647 -2.1379 H 0 0 -1.4023 -6.2433 -0.5347 H 0 0 -1.7229 -5.9380 -2.2601 H 0 0 -2.6191 -5.0625 -1.0096 H 0 0 2.9700 3.2288 3.4522 H 0 0 1.8158 4.5599 3.4630 H 0 0 2.8076 4.2882 2.0321 H 0 0 -1.4215 5.6945 3.0852 H 0 0 -4.1156 2.0618 1.9614 H 0 0 -2.9610 3.2855 2.4026 H 0 0 -4.1546 2.1555 5.4771 H 0 0 -1.9156 1.6003 -1.6691 H 0 0 -2.6246 2.7819 -0.5809 H 0 0 -4.7130 2.8317 -1.9325 H 0 0 -3.9723 1.7113 -3.1053 H 0 0 -3.5765 4.8962 -4.5033 H 0 0 -5.8266 -0.7140 -0.9889 H 0 0 -4.8824 -1.5753 0.2378 H 0 0 -5.0028 -2.2222 -1.4030 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 5 > 1.96937 > 124.73783 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1528 3.0897 2.1447 C 0 0 -0.5194 1.9906 1.4302 C 0 0 0.5306 1.3032 0.8456 N 0 0 1.7649 1.8439 1.1339 C 0 0 1.4871 3.0221 1.9609 C 0 0 3.0063 1.4524 0.8102 C 0 0 3.3274 0.2125 0.0718 C 0 0 2.4901 -0.7270 -0.2526 N 0 0 3.2478 -1.7016 -0.8631 C 0 0 4.6286 -1.2516 -0.8918 C 0 0 4.7333 -0.0475 -0.3115 C 0 0 2.7972 -2.8781 -1.3274 C 0 0 1.4378 -3.2905 -1.2919 C 0 0 0.4410 -2.3557 -1.4356 N 0 0 -0.7848 -2.9636 -1.4704 C 0 0 -0.5926 -4.3291 -1.3175 C 0 0 0.8243 -4.5343 -1.2225 C 0 0 -1.9304 -2.1803 -1.7326 C 0 0 -2.2736 -1.0725 -1.0566 C 0 0 -1.6832 -0.4424 0.0206 N 0 0 -2.5205 0.5965 0.5936 C 0 0 2 0 0 0 -3.3627 1.0289 -0.6514 C 0 0 2 0 0 0 -3.5469 -0.3131 -1.4132 C 0 0 2 0 0 0 -1.8482 1.7243 1.3682 C 0 0 5.9126 0.8406 -0.1280 C 0 0 6.5437 0.6775 1.2469 C 0 0 5.7297 -2.0609 -1.4911 C 0 0 1.5560 -5.7569 -1.0772 C 0 0 1.2022 -6.9632 -1.5371 C 0 0 -1.6736 -5.3532 -1.2762 C 0 0 2.5463 3.9321 2.4896 C 0 0 -0.4264 4.1623 2.9509 C 0 0 -0.7633 5.2528 2.5201 O 0 0 -0.4923 3.7736 4.2438 O 0 0 -2.8978 2.5555 2.0998 C 0 0 -3.0462 2.1064 3.5360 C 0 0 -3.8817 2.9478 4.1990 O 0 0 -2.5214 1.1305 4.0515 O 0 0 -2.6597 2.1026 -1.5228 C 0 0 -3.5242 2.6393 -2.6688 C 0 0 -4.7042 3.4479 -2.1854 C 0 0 -5.6474 3.5313 -3.1579 O 0 0 -4.8072 3.9874 -1.0938 O 0 0 -3.6098 -0.1604 -2.4952 H 0 0 -4.8028 -1.0553 -0.9484 C 0 0 -4.3323 1.4214 -0.3247 H 0 0 0.4113 0.4865 0.2670 H 0 0 3.8540 2.0400 1.1449 H 0 0 3.5027 -3.5924 -1.7445 H 0 0 0.5943 -1.3626 -1.5515 H 0 0 -2.5920 -2.5397 -2.5176 H 0 0 -0.9657 -0.9214 0.5507 H 0 0 -3.1888 0.0851 1.3014 H 0 0 5.6296 1.8869 -0.2882 H 0 0 6.6698 0.6277 -0.8911 H 0 0 6.8927 -0.3492 1.4019 H 0 0 5.8384 0.9204 2.0481 H 0 0 7.4064 1.3443 1.3460 H 0 0 5.8083 -3.0337 -0.9939 H 0 0 6.7038 -1.5729 -1.3955 H 0 0 5.5486 -2.2276 -2.5581 H 0 0 2.5168 -5.6978 -0.5683 H 0 0 1.8532 -7.8164 -1.3761 H 0 0 0.2888 -7.1364 -2.0930 H 0 0 -1.4620 -6.1179 -0.5224 H 0 0 -1.7764 -5.8366 -2.2526 H 0 0 -2.6392 -4.9057 -1.0182 H 0 0 3.2322 3.3854 3.1451 H 0 0 2.1332 4.7610 3.0720 H 0 0 3.1221 4.3708 1.6680 H 0 0 -0.8666 4.4750 4.8186 H 0 0 -3.8803 2.4483 1.6274 H 0 0 -2.6710 3.6213 2.0551 H 0 0 -4.0026 2.6782 5.1344 H 0 0 -1.7351 1.6925 -1.9470 H 0 0 -2.3656 2.9541 -0.8991 H 0 0 -3.8854 1.8205 -3.2974 H 0 0 -2.9161 3.3014 -3.2962 H 0 0 -6.4209 4.0613 -2.8702 H 0 0 -5.6963 -0.4513 -1.1392 H 0 0 -4.7744 -1.2874 0.1216 H 0 0 -4.9213 -2.0003 -1.4897 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 6 > 2.02915999999999 > 124.79762 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0086 2.7348 2.7184 C 0 0 -0.6424 1.6735 1.9322 C 0 0 0.3921 1.1623 1.1673 N 0 0 1.6069 1.7566 1.4280 C 0 0 1.3200 2.8072 2.4102 C 0 0 2.8419 1.4916 0.9770 C 0 0 3.1869 0.3513 0.1005 C 0 0 2.3948 -0.6188 -0.2488 N 0 0 3.1714 -1.4812 -0.9906 C 0 0 4.5123 -0.9266 -1.0729 C 0 0 4.5746 0.2316 -0.4004 C 0 0 2.7761 -2.6509 -1.5195 C 0 0 1.4597 -3.1808 -1.4303 C 0 0 0.3824 -2.3291 -1.3895 N 0 0 -0.7904 -3.0366 -1.4022 C 0 0 -0.4772 -4.3877 -1.4261 C 0 0 0.9545 -4.4744 -1.4607 C 0 0 -2.0135 -2.3350 -1.4866 C 0 0 -2.3691 -1.3149 -0.6908 C 0 0 -1.7269 -0.7234 0.3809 N 0 0 -2.5826 0.2163 1.0853 C 0 0 2 0 0 0 -3.5024 0.7025 -0.0749 C 0 0 2 0 0 0 -3.7103 -0.6086 -0.8866 C 0 0 2 0 0 0 -1.9436 1.2933 1.9543 C 0 0 5.7004 1.1873 -0.2197 C 0 0 6.4504 0.9500 1.0830 C 0 0 5.6239 -1.6004 -1.8064 C 0 0 1.7880 -5.6378 -1.5158 C 0 0 1.4979 -6.8037 -2.1060 C 0 0 -1.4648 -5.5031 -1.4274 C 0 0 2.3496 3.7504 2.9389 C 0 0 -0.5809 3.6678 3.6774 C 0 0 -1.1431 4.7096 3.3855 O 0 0 -0.3781 3.2107 4.9346 O 0 0 -2.9560 1.8439 2.9579 C 0 0 -3.6937 3.0723 2.4732 C 0 0 -4.7993 3.2765 3.2369 O 0 0 -3.3580 3.8187 1.5675 O 0 0 -2.8550 1.7925 -0.9664 C 0 0 -3.8628 2.4156 -1.9316 C 0 0 -3.2176 3.5050 -2.7487 C 0 0 -2.4650 3.0155 -3.7655 O 0 0 -3.3457 4.7003 -2.5192 O 0 0 -3.8834 -0.4006 -1.9479 H 0 0 -4.8827 -1.4344 -0.3531 C 0 0 -4.4491 1.0831 0.3276 H 0 0 0.2800 0.4062 0.5100 H 0 0 3.6739 2.0974 1.3189 H 0 0 3.5022 -3.2687 -2.0419 H 0 0 0.4447 -1.3197 -1.4026 H 0 0 -2.7174 -2.6778 -2.2418 H 0 0 -0.9337 -1.1809 0.8125 H 0 0 -3.1818 -0.4086 1.7627 H 0 0 5.3338 2.2192 -0.2574 H 0 0 6.4070 1.1031 -1.0534 H 0 0 7.2717 1.6673 1.1809 H 0 0 5.7969 1.0671 1.9533 H 0 0 6.8786 -0.0576 1.1140 H 0 0 6.5701 -1.0589 -1.7170 H 0 0 5.7942 -2.6071 -1.4097 H 0 0 5.3897 -1.6805 -2.8731 H 0 0 2.7735 -5.5596 -1.0598 H 0 0 2.2221 -7.6120 -2.0951 H 0 0 0.5640 -6.9836 -2.6245 H 0 0 -1.6185 -5.8734 -2.4458 H 0 0 -1.1248 -6.3305 -0.7970 H 0 0 -2.4348 -5.1788 -1.0364 H 0 0 2.8173 4.3084 2.1208 H 0 0 1.9268 4.4867 3.6290 H 0 0 3.1293 3.2055 3.4812 H 0 0 -0.7511 3.8166 5.6098 H 0 0 -2.4921 2.0660 3.9209 H 0 0 -3.7050 1.0733 3.1816 H 0 0 -5.2867 4.0826 2.9632 H 0 0 -2.4315 2.5936 -0.3549 H 0 0 -2.0086 1.3809 -1.5307 H 0 0 -4.3032 1.6811 -2.6133 H 0 0 -4.6971 2.8619 -1.3776 H 0 0 -2.4459 2.0370 -3.8345 H 0 0 -5.8155 -0.8658 -0.4316 H 0 0 -5.0054 -2.3556 -0.9331 H 0 0 -4.7501 -1.7208 0.6953 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 7 > 2.07850999999999 > 124.84697 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1229 2.8968 2.2779 C 0 0 -0.5497 1.8480 1.4928 C 0 0 0.5008 1.1867 0.8799 N 0 0 1.7367 1.6932 1.2197 C 0 0 1.4596 2.8198 2.1159 C 0 0 2.9780 1.3098 0.8859 C 0 0 3.2915 0.1215 0.0647 C 0 0 2.4570 -0.8131 -0.2804 N 0 0 3.2050 -1.7377 -0.9747 C 0 0 4.5771 -1.2645 -1.0272 C 0 0 4.6855 -0.0934 -0.3832 C 0 0 2.7485 -2.8900 -1.4920 C 0 0 1.3927 -3.3094 -1.4254 C 0 0 0.4015 -2.3664 -1.5710 N 0 0 -0.8311 -2.9609 -1.6103 C 0 0 -0.6484 -4.3264 -1.4663 C 0 0 0.7642 -4.5430 -1.3290 C 0 0 -1.9634 -2.1586 -1.8714 C 0 0 -2.3039 -1.0739 -1.1573 C 0 0 -1.7222 -0.5030 -0.0428 N 0 0 -2.5536 0.5210 0.5623 C 0 0 2 0 0 0 -3.3604 1.0279 -0.6775 C 0 0 2 0 0 0 -3.5552 -0.2737 -1.5039 C 0 0 2 0 0 0 -1.8797 1.5969 1.4047 C 0 0 5.8564 0.8043 -0.1939 C 0 0 6.5588 0.5580 1.1332 C 0 0 5.6672 -2.0193 -1.7117 C 0 0 1.3866 -5.8233 -1.1705 C 0 0 2.5472 -6.0844 -0.5557 C 0 0 -1.7145 -5.3670 -1.4667 C 0 0 2.5206 3.6792 2.7196 C 0 0 -0.4610 3.9254 3.1359 C 0 0 -0.7020 3.7893 4.3236 O 0 0 -0.6619 5.0531 2.4168 O 0 0 -2.9296 2.3903 2.1767 C 0 0 -3.0814 1.8640 3.5864 C 0 0 -3.9467 2.6480 4.2808 O 0 0 -2.5341 0.8791 4.0591 O 0 0 -2.6166 2.1265 -1.4803 C 0 0 -3.4223 2.7084 -2.6434 C 0 0 -4.6784 3.4016 -2.1867 C 0 0 -4.3937 4.5470 -1.5204 O 0 0 -5.8124 2.9912 -2.3882 O 0 0 -3.5932 -0.0708 -2.5785 H 0 0 -4.8351 -1.0095 -1.0987 C 0 0 -4.3270 1.4286 -0.3507 H 0 0 0.3805 0.4067 0.2528 H 0 0 3.8294 1.8620 1.2687 H 0 0 3.4403 -3.5699 -1.9817 H 0 0 0.5644 -1.3754 -1.6920 H 0 0 -2.6106 -2.4778 -2.6848 H 0 0 -1.0192 -1.0150 0.4758 H 0 0 -3.2455 -0.0126 1.2304 H 0 0 5.5472 1.8531 -0.2637 H 0 0 6.5780 0.6625 -1.0066 H 0 0 6.9351 -0.4688 1.1960 H 0 0 5.8891 0.7261 1.9827 H 0 0 7.4122 1.2356 1.2387 H 0 0 5.7778 -3.0179 -1.2756 H 0 0 6.6371 -1.5215 -1.6224 H 0 0 5.4501 -2.1268 -2.7796 H 0 0 0.8421 -6.6819 -1.5591 H 0 0 2.9059 -7.1065 -0.4863 H 0 0 3.1553 -5.3147 -0.0953 H 0 0 -2.7138 -4.9244 -1.4071 H 0 0 -1.5990 -6.0374 -0.6089 H 0 0 -1.6617 -5.9626 -2.3837 H 0 0 3.1968 3.0797 3.3381 H 0 0 2.1086 4.4651 3.3597 H 0 0 3.1069 4.1729 1.9374 H 0 0 -1.0448 5.7722 2.9631 H 0 0 -3.9105 2.3093 1.6952 H 0 0 -2.7012 3.4568 2.1911 H 0 0 -4.0693 2.3282 5.2000 H 0 0 -1.6721 1.7313 -1.8739 H 0 0 -2.3529 2.9531 -0.8107 H 0 0 -3.6978 1.9398 -3.3718 H 0 0 -2.8156 3.4387 -3.1923 H 0 0 -5.2067 5.0047 -1.2175 H 0 0 -5.7119 -0.3799 -1.2842 H 0 0 -4.8363 -1.2854 -0.0388 H 0 0 -4.9588 -1.9291 -1.6808 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 8 > 2.14856999999999 > 124.91703 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0393 2.6852 2.7354 C 0 0 -0.6278 1.6326 1.9520 C 0 0 0.3868 1.1376 1.1511 N 0 0 1.6060 1.7326 1.3879 C 0 0 1.3420 2.7659 2.3945 C 0 0 2.8283 1.4836 0.8951 C 0 0 3.1514 0.3677 -0.0199 C 0 0 2.3554 -0.6013 -0.3630 N 0 0 3.1110 -1.4366 -1.1555 C 0 0 4.4425 -0.8668 -1.2748 C 0 0 4.5203 0.2746 -0.5756 C 0 0 2.7059 -2.5957 -1.6999 C 0 0 1.3975 -3.1376 -1.5752 C 0 0 0.3187 -2.2918 -1.4853 N 0 0 -0.8522 -3.0026 -1.4747 C 0 0 -0.5341 -4.3521 -1.5394 C 0 0 0.8993 -4.4341 -1.5780 C 0 0 -2.0765 -2.2977 -1.5194 C 0 0 -2.4143 -1.2956 -0.6930 C 0 0 -1.7487 -0.7343 0.3812 N 0 0 -2.5864 0.1903 1.1260 C 0 0 2 0 0 0 -3.5258 0.7108 -0.0024 C 0 0 2 0 0 0 -3.7555 -0.5765 -0.8457 C 0 0 2 0 0 0 -1.9262 1.2469 2.0036 C 0 0 5.6434 1.2371 -0.4157 C 0 0 6.4489 0.9742 0.8484 C 0 0 5.5295 -1.5097 -2.0698 C 0 0 1.7352 -5.5955 -1.6559 C 0 0 1.4718 -6.8084 -1.1543 C 0 0 -1.5154 -5.4723 -1.5968 C 0 0 2.3809 3.7094 2.9032 C 0 0 -0.5331 3.6177 3.7050 C 0 0 -1.1067 4.6558 3.4220 O 0 0 -0.2997 3.1667 4.9585 O 0 0 -2.9110 1.7740 3.0460 C 0 0 -3.6665 3.0094 2.6081 C 0 0 -4.7382 3.2051 3.4209 O 0 0 -3.3703 3.7652 1.6965 O 0 0 -2.8919 1.8226 -0.8764 C 0 0 -3.9245 2.4961 -1.7791 C 0 0 -3.2941 3.6168 -2.5651 C 0 0 -2.5997 3.1695 -3.6411 O 0 0 -3.3832 4.7996 -2.2638 O 0 0 -3.9467 -0.3373 -1.8975 H 0 0 -4.9236 -1.4078 -0.3115 C 0 0 -4.4627 1.0835 0.4293 H 0 0 0.2592 0.3903 0.4865 H 0 0 3.6676 2.0870 1.2237 H 0 0 3.4176 -3.1919 -2.2644 H 0 0 0.3776 -1.2821 -1.4876 H 0 0 -2.7938 -2.6169 -2.2721 H 0 0 -0.9517 -1.2088 0.7866 H 0 0 -3.1746 -0.4484 1.8001 H 0 0 5.2659 2.2656 -0.4118 H 0 0 6.3159 1.1815 -1.2794 H 0 0 7.2630 1.7014 0.9333 H 0 0 5.8299 1.0560 1.7476 H 0 0 6.8934 -0.0269 0.8321 H 0 0 6.4664 -0.9473 -2.0255 H 0 0 5.7414 -2.5151 -1.6905 H 0 0 5.2429 -1.5870 -3.1237 H 0 0 2.7007 -5.4794 -2.1448 H 0 0 2.1949 -7.6102 -1.2666 H 0 0 0.5620 -7.0365 -0.6130 H 0 0 -1.2089 -6.2241 -2.3310 H 0 0 -1.6034 -5.9504 -0.6163 H 0 0 -2.5108 -5.1237 -1.8899 H 0 0 1.9757 4.4338 3.6162 H 0 0 3.1806 3.1623 3.4130 H 0 0 2.8184 4.2805 2.0776 H 0 0 -0.6603 3.7745 5.6387 H 0 0 -2.4185 1.9781 3.9989 H 0 0 -3.6514 0.9971 3.2757 H 0 0 -5.2385 4.0125 3.1759 H 0 0 -2.4324 2.5946 -0.2534 H 0 0 -2.0741 1.4195 -1.4874 H 0 0 -4.3931 1.7948 -2.4767 H 0 0 -4.7366 2.9246 -1.1795 H 0 0 -2.6051 2.1962 -3.7627 H 0 0 -5.8530 -0.8297 -0.3523 H 0 0 -5.0670 -2.3108 -0.9146 H 0 0 -4.7708 -1.7252 0.7251 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 9 > 2.15777 > 124.92623 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0550 2.9024 2.4315 C 0 0 -0.7256 1.8376 1.6666 C 0 0 0.3184 1.2180 1.0010 N 0 0 1.5494 1.7697 1.2837 C 0 0 1.2744 2.8764 2.2053 C 0 0 2.7862 1.4399 0.8824 C 0 0 3.1036 0.2737 0.0315 C 0 0 2.2962 -0.7028 -0.2567 N 0 0 3.0416 -1.5911 -0.9992 C 0 0 4.3820 -1.0503 -1.1431 C 0 0 4.4708 0.1339 -0.5195 C 0 0 2.6088 -2.7688 -1.4785 C 0 0 1.2793 -3.2443 -1.3216 C 0 0 0.2441 -2.3467 -1.4438 N 0 0 -0.9634 -2.9893 -1.3917 C 0 0 -0.7181 -4.3403 -1.2117 C 0 0 0.7084 -4.4972 -1.1490 C 0 0 -2.1359 -2.2359 -1.6159 C 0 0 -2.4856 -1.1567 -0.8980 C 0 0 -1.8823 -0.5595 0.1911 N 0 0 -2.7211 0.4481 0.8136 C 0 0 2 0 0 0 -3.5746 0.9239 -0.4059 C 0 0 2 0 0 0 -3.7684 -0.3930 -1.2092 C 0 0 2 0 0 0 -2.0493 1.5439 1.6313 C 0 0 5.6182 1.0687 -0.3651 C 0 0 5.5040 2.2741 -1.2868 C 0 0 5.4550 -1.7540 -1.9051 C 0 0 1.3901 -5.7459 -0.9834 C 0 0 2.5996 -5.9388 -0.4422 C 0 0 -1.7399 -5.4198 -1.1146 C 0 0 2.3318 3.7652 2.7716 C 0 0 -0.6332 3.8919 3.3382 C 0 0 -0.8330 3.7155 4.5282 O 0 0 -0.8839 5.0348 2.6596 O 0 0 -3.0934 2.3027 2.4445 C 0 0 -3.1911 1.7550 3.8511 C 0 0 -4.0601 2.5041 4.5786 O 0 0 -2.6010 0.7822 4.2964 O 0 0 -2.8760 2.0219 -1.2441 C 0 0 -3.7613 2.5654 -2.3645 C 0 0 -3.0902 3.7238 -3.0517 C 0 0 -2.1644 3.2925 -3.9432 O 0 0 -3.3307 4.9016 -2.8295 O 0 0 -3.8500 -0.2039 -2.2841 H 0 0 -5.0133 -1.1556 -0.7492 C 0 0 -4.5393 1.3178 -0.0632 H 0 0 0.1960 0.4407 0.3708 H 0 0 3.6332 2.0235 1.2260 H 0 0 3.2976 -3.4221 -2.0070 H 0 0 0.3595 -1.3552 -1.6076 H 0 0 -2.7984 -2.5837 -2.4048 H 0 0 -1.1438 -1.0429 0.6873 H 0 0 -3.3796 -0.0984 1.5044 H 0 0 6.5624 0.5556 -0.5783 H 0 0 5.7011 1.4005 0.6755 H 0 0 4.6046 2.8614 -1.0756 H 0 0 5.4700 1.9659 -2.3374 H 0 0 6.3705 2.9305 -1.1567 H 0 0 5.6938 -2.7142 -1.4360 H 0 0 6.3808 -1.1743 -1.9552 H 0 0 5.1374 -1.9392 -2.9368 H 0 0 0.8545 -6.6395 -1.2987 H 0 0 3.0018 -6.9435 -0.3583 H 0 0 3.2080 -5.1293 -0.0566 H 0 0 -2.7523 -5.0133 -1.0255 H 0 0 -1.5567 -6.0455 -0.2351 H 0 0 -1.7067 -6.0538 -2.0064 H 0 0 3.0589 3.1820 3.3464 H 0 0 1.9234 4.5253 3.4443 H 0 0 2.8605 4.2922 1.9704 H 0 0 -1.2656 5.7281 3.2391 H 0 0 -4.0854 2.2050 1.9893 H 0 0 -2.8897 3.3740 2.4678 H 0 0 -4.1474 2.1704 5.4970 H 0 0 -1.9342 1.6477 -1.6649 H 0 0 -2.6071 2.8647 -0.5962 H 0 0 -4.7177 2.9212 -1.9638 H 0 0 -3.9997 1.8077 -3.1173 H 0 0 -1.7138 4.0393 -4.3920 H 0 0 -5.9119 -0.5499 -0.9078 H 0 0 -4.9686 -1.4208 0.3124 H 0 0 -5.1353 -2.0840 -1.3177 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 10 > 2.40142999999999 > 125.16989 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0763 3.1453 2.2207 C 0 0 -0.7577 2.0276 1.5464 C 0 0 0.2706 1.3834 0.8797 N 0 0 1.5010 1.9732 1.0748 C 0 0 1.2430 3.1278 1.9409 C 0 0 2.7265 1.6419 0.6414 C 0 0 3.0320 0.4280 -0.1439 C 0 0 2.2434 -0.5906 -0.3132 N 0 0 2.9741 -1.5065 -1.0370 C 0 0 4.2817 -0.9358 -1.3036 C 0 0 4.3697 0.2870 -0.7601 C 0 0 2.5497 -2.7258 -1.4073 C 0 0 1.2441 -3.2119 -1.1318 C 0 0 0.1826 -2.3568 -1.3147 N 0 0 -1.0047 -3.0080 -1.1176 C 0 0 -0.7184 -4.3213 -0.7852 C 0 0 0.7139 -4.4439 -0.7777 C 0 0 -2.1996 -2.3003 -1.3693 C 0 0 -2.5472 -1.1721 -0.7302 C 0 0 -1.9257 -0.4869 0.2949 N 0 0 -2.7595 0.5610 0.8538 C 0 0 2 0 0 0 -3.6375 0.9363 -0.3832 C 0 0 2 0 0 0 -3.8416 -0.4427 -1.0728 C 0 0 2 0 0 0 -2.0779 1.7175 1.5740 C 0 0 5.4687 1.2886 -0.7953 C 0 0 6.3698 1.1934 0.4268 C 0 0 5.3339 -1.6540 -2.0802 C 0 0 1.4336 -5.6487 -0.4903 C 0 0 2.6830 -5.7514 -0.0197 C 0 0 -1.7073 -5.3977 -0.4988 C 0 0 2.3076 4.0605 2.4167 C 0 0 -0.6320 4.1629 3.1103 C 0 0 -0.7971 4.0246 4.3107 O 0 0 -0.9077 5.2819 2.4025 O 0 0 -3.1076 2.5191 2.3636 C 0 0 -3.1742 2.0521 3.8008 C 0 0 -4.0329 2.8373 4.5020 O 0 0 -2.5693 1.1093 4.2890 O 0 0 -2.9535 1.9659 -1.3149 C 0 0 -3.8382 2.3960 -2.4838 C 0 0 -3.2038 3.5356 -3.2348 C 0 0 -2.1804 3.1006 -4.0100 O 0 0 -3.5527 4.7045 -3.1545 O 0 0 -3.9497 -0.3411 -2.1573 H 0 0 -5.0705 -1.1723 -0.5247 C 0 0 -4.5971 1.3556 -0.0561 H 0 0 0.1365 0.5696 0.2997 H 0 0 3.5766 2.2590 0.9114 H 0 0 3.2210 -3.3996 -1.9321 H 0 0 0.2662 -1.3913 -1.6046 H 0 0 -2.8716 -2.7185 -2.1144 H 0 0 -1.1674 -0.9197 0.8073 H 0 0 -3.4021 0.0650 1.5958 H 0 0 5.0579 2.3009 -0.8780 H 0 0 6.0778 1.1500 -1.6961 H 0 0 6.8419 0.2074 0.4937 H 0 0 5.8135 1.3666 1.3533 H 0 0 7.1651 1.9434 0.3669 H 0 0 6.2596 -1.0759 -2.1588 H 0 0 4.9883 -1.8603 -3.0987 H 0 0 5.5886 -2.6042 -1.5987 H 0 0 0.8969 -6.5841 -0.6377 H 0 0 3.1103 -6.7302 0.1731 H 0 0 3.3020 -4.8906 0.2033 H 0 0 -1.4882 -5.8742 0.4622 H 0 0 -1.6740 -6.1616 -1.2820 H 0 0 -2.7289 -5.0081 -0.4502 H 0 0 3.0684 3.5184 2.9883 H 0 0 1.9148 4.8473 3.0677 H 0 0 2.7934 4.5544 1.5682 H 0 0 -1.2748 5.9923 2.9706 H 0 0 -4.1079 2.3933 1.9336 H 0 0 -2.9067 3.5905 2.3224 H 0 0 -4.0992 2.5560 5.4394 H 0 0 -2.0043 1.5703 -1.6980 H 0 0 -2.6995 2.8657 -0.7412 H 0 0 -4.8162 2.7352 -2.1230 H 0 0 -4.0263 1.5814 -3.1897 H 0 0 -1.7541 3.8364 -4.4993 H 0 0 -5.9772 -0.5865 -0.7111 H 0 0 -5.0008 -1.3515 0.5534 H 0 0 -5.1981 -2.1441 -1.0140 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 11 > 2.47554 > 125.244 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 0 0 999 V2000 0.0517 3.0542 2.1791 C 0 0 -0.5911 1.9464 1.4519 C 0 0 0.4782 1.2795 0.8789 N 0 0 1.6992 1.8350 1.1933 C 0 0 1.3896 3.0090 2.0150 C 0 0 2.9517 1.4567 0.8986 C 0 0 3.3033 0.2197 0.1689 C 0 0 2.4800 -0.7154 -0.2014 N 0 0 3.2625 -1.6870 -0.7841 C 0 0 4.6448 -1.2404 -0.7448 C 0 0 4.7251 -0.0415 -0.1501 C 0 0 2.8333 -2.8590 -1.2797 C 0 0 1.4754 -3.2795 -1.3154 C 0 0 0.4723 -2.3474 -1.4348 N 0 0 -0.7448 -2.9641 -1.5507 C 0 0 -0.5410 -4.3345 -1.4739 C 0 0 0.8736 -4.5310 -1.3419 C 0 0 -1.8945 -2.1837 -1.8066 C 0 0 -2.2637 -1.0984 -1.1082 C 0 0 -1.6976 -0.4835 -0.0095 N 0 0 -2.5585 0.5294 0.5753 C 0 0 2 0 0 0 -3.3944 0.9733 -0.6706 C 0 0 2 0 0 0 -3.5477 -0.3544 -1.4610 C 0 0 2 0 0 0 -1.9140 1.6567 1.3735 C 0 0 5.8973 0.8405 0.0981 C 0 0 6.4594 0.6664 1.5014 C 0 0 5.7725 -2.0471 -1.2973 C 0 0 1.6114 -5.7552 -1.2478 C 0 0 1.2929 -6.9281 -1.8087 C 0 0 -1.6095 -5.3713 -1.5325 C 0 0 2.4251 3.9407 2.5519 C 0 0 -0.5587 4.1239 2.9656 C 0 0 -0.9273 5.1958 2.5148 O 0 0 -0.6150 3.7569 4.2653 O 0 0 -2.9851 2.4564 2.1092 C 0 0 -3.1147 1.9990 3.5447 C 0 0 -3.9511 2.8290 4.2205 O 0 0 -2.5776 1.0243 4.0492 O 0 0 -2.7013 2.0783 -1.5095 C 0 0 -3.5374 2.5950 -2.6821 C 0 0 -4.8189 3.2483 -2.2367 C 0 0 -4.5782 4.4153 -1.5907 O 0 0 -5.9366 2.7928 -2.4319 O 0 0 -3.6054 -0.1812 -2.5399 H 0 0 -4.7943 -1.1279 -1.0221 C 0 0 -4.3731 1.3454 -0.3456 H 0 0 0.3818 0.4600 0.3001 H 0 0 3.7845 2.0530 1.2547 H 0 0 3.5601 -3.5659 -1.6724 H 0 0 0.6176 -1.3477 -1.4844 H 0 0 -2.5430 -2.5309 -2.6080 H 0 0 -0.9810 -0.9641 0.5204 H 0 0 -3.2247 -0.0057 1.2677 H 0 0 5.6267 1.8889 -0.0687 H 0 0 6.6913 0.6305 -0.6276 H 0 0 6.7991 -0.3619 1.6659 H 0 0 5.7150 0.9042 2.2681 H 0 0 7.3168 1.3312 1.6482 H 0 0 5.8254 -3.0245 -0.8056 H 0 0 6.7421 -1.5628 -1.1504 H 0 0 5.6436 -2.2040 -2.3733 H 0 0 2.5464 -5.7251 -0.6907 H 0 0 1.9443 -7.7862 -1.6779 H 0 0 0.4082 -7.0672 -2.4181 H 0 0 -1.4112 -6.1805 -0.8228 H 0 0 -1.6763 -5.7921 -2.5406 H 0 0 -2.5885 -4.9526 -1.2764 H 0 0 3.1149 3.4094 3.2158 H 0 0 1.9900 4.7634 3.1272 H 0 0 3.0005 4.3877 1.7344 H 0 0 -1.0061 4.4593 4.8273 H 0 0 -3.9664 2.3219 1.6414 H 0 0 -2.7886 3.5280 2.0646 H 0 0 -4.0612 2.5525 5.1552 H 0 0 -1.7441 1.7106 -1.8992 H 0 0 -2.4669 2.9332 -0.8655 H 0 0 -3.7851 1.7963 -3.3874 H 0 0 -2.9645 3.3344 -3.2546 H 0 0 -5.4082 4.8478 -1.2970 H 0 0 -5.6964 -0.5347 -1.2061 H 0 0 -4.7698 -1.3832 0.0426 H 0 0 -4.8929 -2.0626 -1.5848 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 12 > 2.51017 > 125.27863 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0848 3.0252 2.2788 C 0 0 -0.7386 1.8919 1.6035 C 0 0 0.3041 1.2765 0.9334 N 0 0 1.5244 1.8763 1.1557 C 0 0 1.2370 3.0313 2.0115 C 0 0 2.7622 1.5513 0.7538 C 0 0 3.0963 0.3402 -0.0252 C 0 0 2.2838 -0.6286 -0.3267 N 0 0 3.0457 -1.5506 -1.0087 C 0 0 4.4031 -1.0397 -1.0988 C 0 0 4.4892 0.1512 -0.4891 C 0 0 2.6199 -2.7304 -1.4888 C 0 0 1.2869 -3.2137 -1.3882 C 0 0 0.2415 -2.3193 -1.4227 N 0 0 -0.9592 -2.9780 -1.4497 C 0 0 -0.6976 -4.3381 -1.4091 C 0 0 0.7277 -4.4836 -1.3439 C 0 0 -2.1509 -2.2361 -1.6049 C 0 0 -2.5018 -1.1794 -0.8545 C 0 0 -1.8707 -0.5661 0.2092 N 0 0 -2.7162 0.4016 0.8855 C 0 0 2 0 0 0 -3.6696 0.8365 -0.2760 C 0 0 2 0 0 0 -3.8372 -0.4787 -1.0842 C 0 0 2 0 0 0 -2.0480 1.5404 1.6461 C 0 0 5.6399 1.0827 -0.3418 C 0 0 6.3411 0.9220 0.9993 C 0 0 5.5045 -1.7831 -1.7778 C 0 0 1.4236 -5.7346 -1.2980 C 0 0 2.5965 -5.9796 -0.7001 C 0 0 -1.7056 -5.4351 -1.4399 C 0 0 2.2736 4.0041 2.4663 C 0 0 -0.6792 4.0803 3.0964 C 0 0 -0.7692 4.0541 4.3122 O 0 0 -1.0770 5.0983 2.2997 O 0 0 -3.0757 2.2713 2.5044 C 0 0 -2.9974 1.8231 3.9470 C 0 0 -3.8128 2.5929 4.7138 O 0 0 -2.3268 0.9016 4.3879 O 0 0 -3.0957 1.9828 -1.1439 C 0 0 -4.0934 2.4941 -2.1818 C 0 0 -3.5201 3.6702 -2.9255 C 0 0 -3.7710 4.8311 -2.2721 O 0 0 -2.8872 3.5939 -3.9688 O 0 0 -3.9893 -0.2836 -2.1506 H 0 0 -5.0132 -1.3104 -0.5649 C 0 0 -4.6324 1.1686 0.1317 H 0 0 0.1934 0.4525 0.3638 H 0 0 3.5981 2.1769 1.0468 H 0 0 3.3311 -3.3904 -1.9784 H 0 0 0.3453 -1.3152 -1.4840 H 0 0 -2.8478 -2.5924 -2.3606 H 0 0 -1.0961 -1.0300 0.6678 H 0 0 -3.3009 -0.1716 1.6199 H 0 0 5.3078 2.1189 -0.4687 H 0 0 6.3696 0.9151 -1.1422 H 0 0 6.7435 -0.0902 1.1164 H 0 0 5.6632 1.1164 1.8366 H 0 0 7.1764 1.6260 1.0729 H 0 0 6.4677 -1.2721 -1.6921 H 0 0 5.2881 -1.9008 -2.8445 H 0 0 5.6310 -2.7765 -1.3350 H 0 0 0.9298 -6.5847 -1.7646 H 0 0 3.0154 -6.9806 -0.7181 H 0 0 3.1552 -5.2174 -0.1696 H 0 0 -1.4919 -6.1798 -0.6662 H 0 0 -1.6928 -5.9331 -2.4148 H 0 0 -2.7186 -5.0596 -1.2640 H 0 0 3.0368 3.5014 3.0697 H 0 0 1.8530 4.8074 3.0787 H 0 0 2.7622 4.4750 1.6067 H 0 0 -1.4733 5.8334 2.8141 H 0 0 -4.0944 2.0599 2.1605 H 0 0 -2.9627 3.3539 2.4332 H 0 0 -3.7878 2.3225 5.6563 H 0 0 -2.1710 1.6666 -1.6435 H 0 0 -2.8223 2.8287 -0.5027 H 0 0 -5.0364 2.7954 -1.7112 H 0 0 -4.3469 1.7284 -2.9216 H 0 0 -3.3907 5.6043 -2.7411 H 0 0 -5.9496 -0.7508 -0.6619 H 0 0 -4.8927 -1.5868 0.4879 H 0 0 -5.1210 -2.2363 -1.1401 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 13 > 2.57790999999999 > 125.34637 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0050 3.0167 2.3435 C 0 0 -0.7224 1.9415 1.6474 C 0 0 0.2727 1.2996 0.9307 N 0 0 1.5196 1.8594 1.1037 C 0 0 1.3152 2.9803 2.0252 C 0 0 2.7186 1.5285 0.6015 C 0 0 2.9589 0.3617 -0.2734 C 0 0 2.1306 -0.6155 -0.4916 N 0 0 2.8050 -1.4951 -1.3089 C 0 0 4.1236 -0.9479 -1.5752 C 0 0 4.2716 0.2253 -0.9427 C 0 0 2.3319 -2.6681 -1.7603 C 0 0 1.0267 -3.1530 -1.4805 C 0 0 -0.0233 -2.2647 -1.5101 N 0 0 -1.2152 -2.9180 -1.3454 C 0 0 -0.9412 -4.2659 -1.1821 C 0 0 0.4862 -4.4100 -1.2518 C 0 0 -2.4128 -2.1795 -1.4643 C 0 0 -2.7046 -1.0933 -0.7312 C 0 0 -2.0003 -0.4711 0.2815 N 0 0 -2.7802 0.5361 0.9755 C 0 0 2 0 0 0 -3.7893 0.9643 -0.1346 C 0 0 2 0 0 0 -4.0246 -0.3530 -0.9219 C 0 0 2 0 0 0 -2.0479 1.6571 1.7044 C 0 0 5.4070 1.1863 -0.9359 C 0 0 6.3370 0.9658 0.2480 C 0 0 5.1266 -1.6380 -2.4377 C 0 0 1.1920 -5.6520 -1.1458 C 0 0 2.4514 -5.8323 -0.7277 C 0 0 -1.9395 -5.3541 -0.9859 C 0 0 2.4149 3.8688 2.5047 C 0 0 -0.4995 4.0165 3.2826 C 0 0 -0.6201 3.8468 4.4841 O 0 0 -0.7818 5.1604 2.6182 O 0 0 -3.0264 2.4456 2.5707 C 0 0 -3.0388 1.9261 3.9912 C 0 0 -3.8510 2.6990 4.7580 O 0 0 -2.4310 0.9551 4.4167 O 0 0 -3.3450 2.1379 -1.0426 C 0 0 -2.1244 1.9089 -1.9368 C 0 0 -1.7568 3.1524 -2.7100 C 0 0 -0.6253 2.9347 -3.4289 O 0 0 -2.3696 4.2092 -2.7139 O 0 0 -4.2178 -0.1481 -1.9813 H 0 0 -5.2041 -1.1454 -0.3510 C 0 0 -4.7278 1.2855 0.3365 H 0 0 0.1051 0.5126 0.3237 H 0 0 3.5913 2.1161 0.8646 H 0 0 2.9689 -3.3117 -2.3609 H 0 0 0.0676 -1.2730 -1.6868 H 0 0 -3.1467 -2.5483 -2.1769 H 0 0 -1.2112 -0.9416 0.7070 H 0 0 -3.3426 -0.0115 1.7467 H 0 0 5.0339 2.2165 -0.9306 H 0 0 5.9862 1.0949 -1.8619 H 0 0 6.7750 -0.0380 0.2245 H 0 0 5.8119 1.0844 1.2012 H 0 0 7.1571 1.6906 0.2225 H 0 0 5.3615 -2.6302 -2.0380 H 0 0 6.0695 -1.0869 -2.5018 H 0 0 4.7439 -1.7540 -3.4571 H 0 0 0.6348 -6.5517 -1.3992 H 0 0 2.8671 -6.8338 -0.6776 H 0 0 3.0892 -5.0158 -0.4111 H 0 0 -1.6653 -5.9779 -0.1289 H 0 0 -1.9889 -5.9883 -1.8769 H 0 0 -2.9417 -4.9565 -0.7966 H 0 0 3.1793 3.2867 3.0302 H 0 0 2.0596 4.6371 3.1982 H 0 0 2.8865 4.3857 1.6624 H 0 0 -1.1142 5.8600 3.2200 H 0 0 -4.0478 2.3561 2.1855 H 0 0 -2.8081 3.5141 2.5588 H 0 0 -3.8823 2.3835 5.6864 H 0 0 -3.1801 3.0275 -0.4218 H 0 0 -4.1947 2.3952 -1.6903 H 0 0 -2.3278 1.1186 -2.6662 H 0 0 -1.2552 1.6303 -1.3386 H 0 0 -0.3636 3.7263 -3.9458 H 0 0 -6.1279 -0.5617 -0.4249 H 0 0 -5.0546 -1.4066 0.7021 H 0 0 -5.3565 -2.0771 -0.9067 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 14 > 2.59258 > 125.36104 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2138 3.1144 2.2395 C 0 0 -0.8762 2.0017 1.5374 C 0 0 0.1706 1.3680 0.8906 N 0 0 1.3940 1.9568 1.1231 C 0 0 1.1127 3.1002 1.9958 C 0 0 2.6280 1.6329 0.7094 C 0 0 2.9482 0.4414 -0.1051 C 0 0 2.1366 -0.5315 -0.3955 N 0 0 2.8881 -1.4380 -1.1096 C 0 0 4.2352 -0.9098 -1.2382 C 0 0 4.3260 0.2763 -0.6197 C 0 0 2.4600 -2.6199 -1.5817 C 0 0 1.1302 -3.1021 -1.4462 C 0 0 0.0806 -2.2192 -1.5262 N 0 0 -1.1127 -2.8875 -1.4656 C 0 0 -0.8421 -4.2403 -1.3192 C 0 0 0.5870 -4.3742 -1.3242 C 0 0 -2.3112 -2.1610 -1.6417 C 0 0 -2.6623 -1.0853 -0.9196 C 0 0 -2.0257 -0.4512 0.1296 N 0 0 -2.8622 0.5361 0.7855 C 0 0 2 0 0 0 -3.8288 0.9403 -0.3711 C 0 0 2 0 0 0 -3.9901 -0.3784 -1.1726 C 0 0 2 0 0 0 -2.1943 1.6813 1.5378 C 0 0 5.4664 1.2247 -0.5057 C 0 0 6.2390 1.0383 0.7917 C 0 0 5.3210 -1.6303 -1.9654 C 0 0 1.3889 -5.5565 -1.2197 C 0 0 1.0597 -6.7909 -1.6191 C 0 0 -1.8653 -5.3155 -1.1905 C 0 0 2.1615 4.0359 2.4990 C 0 0 -0.7973 4.1453 3.0952 C 0 0 -0.9565 4.0442 4.3000 O 0 0 -1.1018 5.2321 2.3500 O 0 0 -3.2313 2.4471 2.3553 C 0 0 -3.2575 1.9659 3.7892 C 0 0 -4.1124 2.7306 4.5170 O 0 0 -2.6283 1.0273 4.2541 O 0 0 -3.3756 2.1294 -1.2544 C 0 0 -2.1062 1.9390 -2.0877 C 0 0 -1.7309 3.1996 -2.8288 C 0 0 -0.5525 3.0226 -3.4802 O 0 0 -2.3747 4.2373 -2.8624 O 0 0 -4.1372 -0.1743 -2.2395 H 0 0 -5.1747 -1.2035 -0.6612 C 0 0 -4.7968 1.2340 0.0559 H 0 0 0.0558 0.5585 0.3012 H 0 0 3.4701 2.2460 1.0113 H 0 0 3.1608 -3.2811 -2.0847 H 0 0 0.1753 -1.2207 -1.6578 H 0 0 -3.0029 -2.5389 -2.3910 H 0 0 -1.2504 -0.9071 0.5946 H 0 0 -3.4445 -0.0235 1.5326 H 0 0 5.1115 2.2583 -0.5843 H 0 0 6.1550 1.0929 -1.3481 H 0 0 6.6590 0.0289 0.8593 H 0 0 5.6032 1.2004 1.6680 H 0 0 7.0682 1.7514 0.8416 H 0 0 6.2715 -1.0897 -1.9355 H 0 0 5.0545 -1.7678 -3.0185 H 0 0 5.4979 -2.6143 -1.5184 H 0 0 2.3858 -5.4382 -0.7979 H 0 0 1.7657 -7.6061 -1.4959 H 0 0 0.1119 -7.0258 -2.0872 H 0 0 -1.5693 -6.0503 -0.4355 H 0 0 -2.0030 -5.8262 -2.1486 H 0 0 -2.8350 -4.9110 -0.8823 H 0 0 2.9085 3.4958 3.0903 H 0 0 1.7490 4.8213 3.1395 H 0 0 2.6677 4.5315 1.6640 H 0 0 -1.4875 5.9520 2.8934 H 0 0 -4.2376 2.2977 1.9494 H 0 0 -3.0615 3.5238 2.3176 H 0 0 -4.1544 2.4389 5.4527 H 0 0 -3.2684 3.0219 -0.6251 H 0 0 -4.1997 2.3634 -1.9427 H 0 0 -2.2529 1.1517 -2.8338 H 0 0 -1.2617 1.6748 -1.4488 H 0 0 -0.2849 3.8267 -3.9742 H 0 0 -6.1090 -0.6439 -0.7781 H 0 0 -5.0688 -1.4647 0.3973 H 0 0 -5.2758 -2.1367 -1.2258 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 15 > 2.76460999999999 > 125.53307 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2845 2.9678 2.5223 C 0 0 -0.4713 1.9553 1.7658 C 0 0 0.5115 1.2948 1.0486 N 0 0 1.7808 1.7706 1.2975 C 0 0 1.6013 2.8731 2.2470 C 0 0 2.9824 1.3786 0.8483 C 0 0 3.2043 0.2128 -0.0324 C 0 0 2.3279 -0.6987 -0.3323 N 0 0 2.9982 -1.6110 -1.1163 C 0 0 4.3685 -1.1556 -1.2725 C 0 0 4.5510 -0.0070 -0.6052 C 0 0 2.4801 -2.7397 -1.6275 C 0 0 1.1281 -3.1421 -1.4579 C 0 0 0.1441 -2.1807 -1.4844 N 0 0 -1.0971 -2.7566 -1.4389 C 0 0 -0.9257 -4.1287 -1.3579 C 0 0 0.4895 -4.3694 -1.3497 C 0 0 -2.2336 -1.9303 -1.5764 C 0 0 -2.4951 -0.8660 -0.8013 C 0 0 -1.8154 -0.3381 0.2790 N 0 0 -2.5717 0.6926 0.9681 C 0 0 2 0 0 0 -3.4498 1.2469 -0.2020 C 0 0 2 0 0 0 -3.7563 -0.0374 -1.0179 C 0 0 2 0 0 0 -1.8088 1.7312 1.7805 C 0 0 5.7483 0.8681 -0.4905 C 0 0 6.5573 0.5707 0.7634 C 0 0 5.3834 -1.9034 -2.0707 C 0 0 1.1015 -5.6631 -1.2895 C 0 0 2.3052 -5.9622 -0.7849 C 0 0 -2.0052 -5.1540 -1.3033 C 0 0 2.7256 3.6942 2.7858 C 0 0 -0.2056 3.9771 3.4585 C 0 0 -0.3556 3.8035 4.6563 O 0 0 -0.4365 5.1337 2.7966 O 0 0 -2.7759 2.5211 2.6568 C 0 0 -2.8260 1.9556 4.0588 C 0 0 -3.6074 2.7408 4.8451 O 0 0 -2.2708 0.9420 4.4555 O 0 0 -2.7197 2.3413 -1.0260 C 0 0 -3.5419 2.8971 -2.1940 C 0 0 -3.2320 2.2450 -3.5206 C 0 0 -4.1977 2.5484 -4.4257 O 0 0 -2.2517 1.5639 -3.7806 O 0 0 -3.9081 0.1774 -2.0780 H 0 0 -5.0035 -0.7560 -0.4937 C 0 0 -4.3760 1.6842 0.1913 H 0 0 0.3238 0.5371 0.4108 H 0 0 3.8727 1.9054 1.1742 H 0 0 3.1162 -3.4130 -2.1957 H 0 0 0.3126 -1.1885 -1.5855 H 0 0 -2.9519 -2.2121 -2.3426 H 0 0 -1.0806 -0.8732 0.7248 H 0 0 -3.2263 0.1617 1.6746 H 0 0 5.4515 1.9228 -0.5020 H 0 0 6.3953 0.7418 -1.3661 H 0 0 6.9200 -0.4629 0.7633 H 0 0 5.9658 0.7222 1.6720 H 0 0 7.4281 1.2323 0.8151 H 0 0 5.5133 -2.9172 -1.6771 H 0 0 6.3658 -1.4229 -2.0487 H 0 0 5.0748 -1.9727 -3.1191 H 0 0 0.5118 -6.4994 -1.6603 H 0 0 2.6515 -6.9908 -0.7820 H 0 0 2.9627 -5.2179 -0.3512 H 0 0 -2.9881 -4.7001 -1.1427 H 0 0 -1.8281 -5.8568 -0.4828 H 0 0 -2.0407 -5.7164 -2.2418 H 0 0 3.4396 3.0636 3.3259 H 0 0 2.3839 4.4652 3.4829 H 0 0 3.2537 4.2036 1.9729 H 0 0 -0.7583 5.8403 3.3961 H 0 0 -3.7936 2.4734 2.2533 H 0 0 -2.5240 3.5820 2.6833 H 0 0 -3.6620 2.3970 5.7623 H 0 0 -1.7410 1.9839 -1.3663 H 0 0 -2.5215 3.1869 -0.3555 H 0 0 -3.3088 3.9617 -2.3160 H 0 0 -4.6130 2.8042 -1.9839 H 0 0 -4.0144 2.1477 -5.3021 H 0 0 -5.8816 -0.1068 -0.5781 H 0 0 -4.9037 -1.0530 0.5556 H 0 0 -5.2045 -1.6621 -1.0757 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 16 > 3.07866 > 125.84712 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2184 2.9586 2.3622 C 0 0 -0.8870 1.8708 1.6272 C 0 0 0.1600 1.2351 0.9824 N 0 0 1.3878 1.8039 1.2405 C 0 0 1.1097 2.9368 2.1277 C 0 0 2.6235 1.4712 0.8386 C 0 0 2.9402 0.2922 0.0048 C 0 0 2.1214 -0.6680 -0.3063 N 0 0 2.8672 -1.5670 -1.0350 C 0 0 4.2218 -1.0529 -1.1415 C 0 0 4.3187 0.1260 -0.5097 C 0 0 2.4275 -2.7331 -1.5356 C 0 0 1.0921 -3.2027 -1.4145 C 0 0 0.0593 -2.2968 -1.4944 N 0 0 -1.1498 -2.9399 -1.4913 C 0 0 -0.9073 -4.2995 -1.3834 C 0 0 0.5170 -4.4618 -1.3142 C 0 0 -2.3261 -2.1825 -1.6839 C 0 0 -2.6738 -1.1183 -0.9429 C 0 0 -2.0527 -0.5278 0.1406 N 0 0 -2.8843 0.4592 0.8028 C 0 0 2 0 0 0 -3.8152 0.9140 -0.3645 C 0 0 2 0 0 0 -3.9787 -0.3757 -1.2113 C 0 0 2 0 0 0 -2.2101 1.5724 1.5971 C 0 0 5.4830 1.0325 -0.3176 C 0 0 5.4333 2.2348 -1.2489 C 0 0 5.3017 -1.7758 -1.8757 C 0 0 1.1952 -5.7192 -1.2105 C 0 0 2.3882 -5.9466 -0.6464 C 0 0 -1.9306 -5.3821 -1.3569 C 0 0 2.1626 3.8575 2.6496 C 0 0 -0.7963 3.9862 3.2257 C 0 0 -1.1831 5.0785 2.8444 O 0 0 -0.7981 3.5552 4.5068 O 0 0 -3.2498 2.3392 2.4097 C 0 0 -3.3183 1.8257 3.8306 C 0 0 -4.1343 2.6209 4.5702 O 0 0 -2.7527 0.8383 4.2758 O 0 0 -3.3197 2.1219 -1.1965 C 0 0 -2.0392 1.9335 -2.0055 C 0 0 -1.6164 3.2404 -2.6204 C 0 0 -0.8334 3.9481 -1.7690 O 0 0 -1.9521 3.6317 -3.7288 O 0 0 -4.0896 -0.1359 -2.2753 H 0 0 -5.1945 -1.1905 -0.7602 C 0 0 -4.7885 1.2113 0.0480 H 0 0 0.0423 0.4387 0.3759 H 0 0 3.4682 2.0698 1.1609 H 0 0 3.1220 -3.3879 -2.0551 H 0 0 0.1776 -1.2980 -1.6020 H 0 0 -3.0039 -2.5250 -2.4622 H 0 0 -1.2986 -1.0120 0.6117 H 0 0 -3.4949 -0.1070 1.5218 H 0 0 6.4210 0.4942 -0.4929 H 0 0 5.5363 1.3678 0.7239 H 0 0 4.5409 2.8446 -1.0754 H 0 0 5.4321 1.9212 -2.2984 H 0 0 6.3099 2.8708 -1.0889 H 0 0 5.5061 -2.7433 -1.4053 H 0 0 6.2409 -1.2160 -1.8950 H 0 0 5.0109 -1.9486 -2.9174 H 0 0 0.6702 -6.5900 -1.5987 H 0 0 2.7900 -6.9543 -0.6152 H 0 0 2.9822 -5.1629 -0.1911 H 0 0 -1.7444 -6.0685 -0.5246 H 0 0 -1.9027 -5.9520 -2.2911 H 0 0 -2.9418 -4.9817 -1.2340 H 0 0 2.8953 3.3056 3.2476 H 0 0 1.7510 4.6452 3.2877 H 0 0 2.6856 4.3512 1.8237 H 0 0 -1.1679 4.2270 5.1186 H 0 0 -4.2500 2.2207 1.9794 H 0 0 -3.0575 3.4125 2.3995 H 0 0 -4.2046 2.3077 5.4971 H 0 0 -3.2139 2.9924 -0.5371 H 0 0 -4.1215 2.3960 -1.8964 H 0 0 -2.1819 1.2157 -2.8205 H 0 0 -1.2097 1.5581 -1.4028 H 0 0 -0.5625 4.8093 -2.1524 H 0 0 -6.1134 -0.6080 -0.8866 H 0 0 -5.1249 -1.4854 0.2925 H 0 0 -5.2981 -2.1038 -1.3558 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 17 > 3.09815999999999 > 125.86662 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2063 2.9519 2.3735 C 0 0 -0.8690 1.8611 1.6376 C 0 0 0.1822 1.2285 0.9964 N 0 0 1.4070 1.8036 1.2551 C 0 0 1.1224 2.9353 2.1419 C 0 0 2.6445 1.4774 0.8535 C 0 0 2.9674 0.3002 0.0196 C 0 0 2.1563 -0.6693 -0.2831 N 0 0 2.9062 -1.5628 -1.0144 C 0 0 4.2545 -1.0348 -1.1326 C 0 0 4.3437 0.1468 -0.5046 C 0 0 2.4746 -2.7350 -1.5075 C 0 0 1.1439 -3.2149 -1.3754 C 0 0 0.1039 -2.3183 -1.4651 N 0 0 -1.1001 -2.9705 -1.4486 C 0 0 -0.8468 -4.3265 -1.3228 C 0 0 0.5791 -4.4770 -1.2560 C 0 0 -2.2824 -2.2241 -1.6474 C 0 0 -2.6369 -1.1555 -0.9161 C 0 0 -2.0192 -0.5510 0.1615 N 0 0 -2.8576 0.4359 0.8154 C 0 0 2 0 0 0 -3.7910 0.8748 -0.3556 C 0 0 2 0 0 0 -3.9466 -0.4237 -1.1907 C 0 0 2 0 0 0 -2.1910 1.5579 1.6040 C 0 0 5.4996 1.0662 -0.3236 C 0 0 5.4287 2.2671 -1.2554 C 0 0 5.3361 -1.7481 -1.8735 C 0 0 1.2670 -5.7278 -1.1372 C 0 0 2.4664 -5.9385 -0.5803 C 0 0 -1.8617 -5.4163 -1.2782 C 0 0 2.1708 3.8584 2.6687 C 0 0 -0.7892 3.9734 3.2408 C 0 0 -1.1743 5.0682 2.8650 O 0 0 -0.7974 3.5338 4.5190 O 0 0 -3.2367 2.3260 2.4077 C 0 0 -3.3176 1.8133 3.8283 C 0 0 -4.1456 2.6049 4.5584 O 0 0 -2.7511 0.8297 4.2805 O 0 0 -3.3038 2.0777 -1.1997 C 0 0 -2.0217 1.8903 -2.0066 C 0 0 -1.6007 3.1947 -2.6280 C 0 0 -2.2598 3.4180 -3.7910 O 0 0 -0.7881 3.9677 -2.1411 O 0 0 -4.0594 -0.1942 -2.2567 H 0 0 -5.1568 -1.2424 -0.7316 C 0 0 -4.7661 1.1696 0.0543 H 0 0 0.0688 0.4321 0.3890 H 0 0 3.4861 2.0807 1.1755 H 0 0 3.1712 -3.3860 -2.0289 H 0 0 0.2141 -1.3202 -1.5873 H 0 0 -2.9580 -2.5789 -2.4221 H 0 0 -1.2621 -1.0261 0.6369 H 0 0 -3.4653 -0.1289 1.5379 H 0 0 6.4419 0.5381 -0.5067 H 0 0 5.5583 1.4031 0.7171 H 0 0 4.5317 2.8676 -1.0740 H 0 0 5.4211 1.9526 -2.3046 H 0 0 6.3000 2.9124 -1.1040 H 0 0 5.5563 -2.7110 -1.4008 H 0 0 6.2683 -1.1772 -1.9040 H 0 0 5.0379 -1.9289 -2.9118 H 0 0 0.7446 -6.6084 -1.5062 H 0 0 2.8746 -6.9432 -0.5362 H 0 0 3.0598 -5.1441 -0.1433 H 0 0 -2.8759 -5.0218 -1.1613 H 0 0 -1.6696 -6.0876 -0.4349 H 0 0 -1.8297 -6.0011 -2.2031 H 0 0 2.9064 3.3070 3.2637 H 0 0 1.7553 4.6403 3.3114 H 0 0 2.6910 4.3592 1.8454 H 0 0 -1.1706 4.2012 5.1333 H 0 0 -4.2332 2.2085 1.9686 H 0 0 -3.0433 3.3992 2.3992 H 0 0 -4.2247 2.2918 5.4847 H 0 0 -3.2015 2.9560 -0.5498 H 0 0 -4.1090 2.3386 -1.9007 H 0 0 -2.1434 1.1476 -2.8023 H 0 0 -1.1897 1.5499 -1.3868 H 0 0 -2.0015 4.2720 -4.1987 H 0 0 -6.0795 -0.6669 -0.8624 H 0 0 -5.0846 -1.5281 0.3234 H 0 0 -5.2548 -2.1614 -1.3194 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 18 > 3.24762 > 126.01608 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1986 2.8049 2.3899 C 0 0 -0.8224 1.7331 1.5968 C 0 0 0.2552 1.1305 0.9711 N 0 0 1.4672 1.6855 1.3205 C 0 0 1.1396 2.7929 2.2238 C 0 0 2.7247 1.3554 0.9910 C 0 0 3.0919 0.1827 0.1690 C 0 0 2.2982 -0.7860 -0.1789 N 0 0 3.0875 -1.6819 -0.8644 C 0 0 4.4410 -1.1552 -0.9065 C 0 0 4.4956 0.0273 -0.2762 C 0 0 2.6839 -2.8560 -1.3775 C 0 0 1.3475 -3.3364 -1.3209 C 0 0 0.3134 -2.4368 -1.4444 N 0 0 -0.8904 -3.0864 -1.5099 C 0 0 -0.6450 -4.4448 -1.3958 C 0 0 0.7756 -4.5994 -1.2559 C 0 0 -2.0562 -2.3326 -1.7687 C 0 0 -2.4433 -1.2638 -1.0549 C 0 0 -1.8957 -0.6692 0.0646 N 0 0 -2.7642 0.3423 0.6417 C 0 0 2 0 0 0 -3.5440 0.8263 -0.6234 C 0 0 2 0 0 0 -3.7157 -0.5048 -1.4161 C 0 0 2 0 0 0 -2.1387 1.4180 1.5137 C 0 0 5.6407 0.9452 -0.0307 C 0 0 5.6281 2.1398 -0.9727 C 0 0 5.5623 -1.8711 -1.5829 C 0 0 1.4553 -5.8538 -1.1289 C 0 0 2.6249 -6.0782 -0.5169 C 0 0 -1.6611 -5.5336 -1.4299 C 0 0 2.1589 3.7053 2.8212 C 0 0 -0.8331 3.8166 3.2318 C 0 0 -1.0451 3.6977 4.4269 O 0 0 -1.1188 4.9085 2.4863 O 0 0 -3.2201 2.1205 2.3303 C 0 0 -3.3026 1.5494 3.7284 C 0 0 -4.1963 2.2596 4.4648 O 0 0 -2.6833 0.5888 4.1605 O 0 0 -2.7887 1.8643 -1.4944 C 0 0 -3.0329 3.3164 -1.0745 C 0 0 -2.3263 4.2881 -1.9883 C 0 0 -2.5663 5.5625 -1.5862 O 0 0 -1.6313 4.0004 -2.9510 O 0 0 -3.7700 -0.3190 -2.4954 H 0 0 -4.9752 -1.2643 -0.9905 C 0 0 -4.5235 1.2357 -0.3490 H 0 0 0.1702 0.3470 0.3421 H 0 0 3.5491 1.9422 1.3800 H 0 0 3.4094 -3.5071 -1.8579 H 0 0 0.4309 -1.4369 -1.5427 H 0 0 -2.6847 -2.6742 -2.5877 H 0 0 -1.1790 -1.1481 0.5955 H 0 0 -3.4636 -0.2100 1.2866 H 0 0 6.5911 0.4147 -0.1530 H 0 0 5.6383 1.2885 1.0093 H 0 0 4.7201 2.7395 -0.8537 H 0 0 5.6891 1.8190 -2.0183 H 0 0 6.4871 2.7877 -0.7707 H 0 0 6.4931 -1.2976 -1.5656 H 0 0 5.3219 -2.0588 -2.6350 H 0 0 5.7578 -2.8307 -1.0927 H 0 0 0.9527 -6.7260 -1.5431 H 0 0 3.0292 -7.0846 -0.4744 H 0 0 3.1966 -5.2939 -0.0345 H 0 0 -1.5172 -6.2214 -0.5901 H 0 0 -1.5767 -6.1004 -2.3627 H 0 0 -2.6803 -5.1399 -1.3630 H 0 0 1.7106 4.4757 3.4560 H 0 0 2.7221 4.2201 2.0355 H 0 0 2.8621 3.1427 3.4443 H 0 0 -1.5399 5.6162 3.0190 H 0 0 -4.2037 1.9860 1.8651 H 0 0 -3.0645 3.1989 2.3734 H 0 0 -4.2754 1.9098 5.3778 H 0 0 -3.1261 1.7706 -2.5351 H 0 0 -1.7123 1.6534 -1.5094 H 0 0 -2.6673 3.5021 -0.0635 H 0 0 -4.1063 3.5347 -1.1106 H 0 0 -2.1147 6.2170 -2.1607 H 0 0 -5.8684 -0.6596 -1.1788 H 0 0 -4.9651 -1.5272 0.0721 H 0 0 -5.0788 -2.1946 -1.5591 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 19 > 3.35373 > 126.12219 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0214 2.4296 2.9490 C 0 0 -0.7091 1.4860 2.0522 C 0 0 0.3176 0.9790 1.2736 N 0 0 1.5560 1.4805 1.6107 C 0 0 1.3028 2.4402 2.6901 C 0 0 2.7827 1.2095 1.1404 C 0 0 3.0759 0.1733 0.1274 C 0 0 2.2723 -0.7776 -0.2451 N 0 0 2.9966 -1.5486 -1.1267 C 0 0 4.3182 -0.9617 -1.2639 C 0 0 4.4163 0.1369 -0.5003 C 0 0 2.5627 -2.6694 -1.7272 C 0 0 1.2500 -3.1888 -1.5696 C 0 0 0.1968 -2.3046 -1.5644 N 0 0 -0.9981 -2.9722 -1.5352 C 0 0 -0.7248 -4.3291 -1.4973 C 0 0 0.7062 -4.4638 -1.5030 C 0 0 -2.1860 -2.2173 -1.6473 C 0 0 -2.5153 -1.2143 -0.8184 C 0 0 -1.8818 -0.7283 0.3106 N 0 0 -2.7032 0.2262 1.0331 C 0 0 2 0 0 0 -3.5269 0.8464 -0.1344 C 0 0 2 0 0 0 -3.7896 -0.3979 -1.0336 C 0 0 2 0 0 0 -2.0324 1.1952 1.9987 C 0 0 5.5515 1.0742 -0.2830 C 0 0 5.3576 2.3924 -1.0183 C 0 0 5.3637 -1.5385 -2.1589 C 0 0 1.4133 -5.7096 -1.4890 C 0 0 2.6527 -5.9307 -1.0329 C 0 0 -1.7251 -5.4325 -1.4712 C 0 0 2.3724 3.2472 3.3484 C 0 0 -0.5806 3.2994 3.9826 C 0 0 -0.7359 2.9833 5.1504 O 0 0 -0.8543 4.5138 3.4557 O 0 0 -3.0496 1.7511 2.9937 C 0 0 -3.5867 3.1171 2.6276 C 0 0 -4.5513 3.4815 3.5132 O 0 0 -3.2281 3.8244 1.6998 O 0 0 -2.7526 1.9326 -0.9245 C 0 0 -3.6622 2.7146 -1.8765 C 0 0 -2.9059 3.7958 -2.6088 C 0 0 -3.7514 4.4958 -3.4081 O 0 0 -1.7100 4.0287 -2.5186 O 0 0 -3.8919 -0.1145 -2.0866 H 0 0 -5.0447 -1.1618 -0.6085 C 0 0 -4.4610 1.2755 0.2483 H 0 0 0.1791 0.3012 0.5400 H 0 0 3.6406 1.7346 1.5464 H 0 0 3.2359 -3.2377 -2.3631 H 0 0 0.2901 -1.2996 -1.6325 H 0 0 -2.8640 -2.4833 -2.4543 H 0 0 -1.1389 -1.2612 0.7453 H 0 0 -3.3773 -0.3940 1.6412 H 0 0 6.4914 0.6234 -0.6201 H 0 0 5.6901 1.2607 0.7876 H 0 0 4.4615 2.9193 -0.6754 H 0 0 5.2657 2.2323 -2.0979 H 0 0 6.2173 3.0482 -0.8473 H 0 0 6.2756 -0.9356 -2.1793 H 0 0 4.9977 -1.6001 -3.1895 H 0 0 5.6427 -2.5442 -1.8273 H 0 0 0.8740 -6.5803 -1.8577 H 0 0 3.0702 -6.9322 -1.0642 H 0 0 3.2719 -5.1505 -0.6066 H 0 0 -1.5000 -6.1376 -0.6644 H 0 0 -1.7148 -5.9757 -2.4215 H 0 0 -2.7396 -5.0560 -1.3071 H 0 0 1.9795 3.9042 4.1299 H 0 0 2.8805 3.8829 2.6156 H 0 0 3.1143 2.5933 3.8189 H 0 0 -1.2179 5.1303 4.1264 H 0 0 -2.6320 1.7824 4.0026 H 0 0 -3.9121 1.0766 3.0652 H 0 0 -4.9161 4.3688 3.3083 H 0 0 -1.9270 1.4857 -1.4933 H 0 0 -2.2836 2.6459 -0.2415 H 0 0 -4.4668 3.1911 -1.3051 H 0 0 -4.1025 2.0480 -2.6244 H 0 0 -3.2856 5.2076 -3.8967 H 0 0 -5.9270 -0.5176 -0.6848 H 0 0 -4.9830 -1.5285 0.4212 H 0 0 -5.2095 -2.0286 -1.2578 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 20 > 3.43283 > 126.20129 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0865 2.7923 2.5869 C 0 0 -0.6139 1.7292 1.8476 C 0 0 0.3774 1.1937 1.0432 N 0 0 1.6062 1.7901 1.2225 C 0 0 1.3815 2.8478 2.2129 C 0 0 2.8079 1.5268 0.6884 C 0 0 3.0888 0.3898 -0.2137 C 0 0 2.2987 -0.6148 -0.4500 N 0 0 3.0131 -1.4616 -1.2686 C 0 0 4.3101 -0.8593 -1.5231 C 0 0 4.4078 0.3132 -0.8800 C 0 0 2.5943 -2.6534 -1.7255 C 0 0 1.3078 -3.1963 -1.4624 C 0 0 0.2202 -2.3585 -1.4520 N 0 0 -0.9345 -3.0725 -1.2767 C 0 0 -0.5966 -4.4112 -1.1435 C 0 0 0.8315 -4.4877 -1.2801 C 0 0 -2.1656 -2.3845 -1.3561 C 0 0 -2.4836 -1.3215 -0.6011 C 0 0 -1.7925 -0.6964 0.4202 N 0 0 -2.6083 0.2821 1.1168 C 0 0 2 0 0 0 -3.5575 0.7422 -0.0296 C 0 0 2 0 0 0 -3.8163 -0.5951 -0.7846 C 0 0 2 0 0 0 -1.9201 1.3739 1.9279 C 0 0 5.5019 1.3205 -0.8586 C 0 0 6.4253 1.1414 0.3374 C 0 0 5.3440 -1.5019 -2.3856 C 0 0 1.6901 -5.6335 -1.2412 C 0 0 1.3754 -6.8894 -1.5803 C 0 0 -1.5594 -5.5237 -0.9119 C 0 0 2.4487 3.7772 2.6889 C 0 0 -0.4403 3.7313 3.5753 C 0 0 -0.9481 4.8089 3.3146 O 0 0 -0.2428 3.2363 4.8186 O 0 0 -2.8923 1.9856 2.9354 C 0 0 -3.5618 3.2493 2.4421 C 0 0 -4.6193 3.5511 3.2406 O 0 0 -3.2144 3.9434 1.4999 O 0 0 -2.9157 1.7866 -0.9788 C 0 0 -3.9469 2.4303 -1.9101 C 0 0 -3.3221 3.4820 -2.7932 C 0 0 -4.2705 4.0540 -3.5785 O 0 0 -2.1408 3.7923 -2.8207 O 0 0 -4.0165 -0.4208 -1.8475 H 0 0 -4.9876 -1.3770 -0.1868 C 0 0 -4.4825 1.1567 0.3895 H 0 0 0.2222 0.4376 0.3943 H 0 0 3.6616 2.1345 0.9675 H 0 0 3.2653 -3.2698 -2.3180 H 0 0 0.2614 -1.3587 -1.6006 H 0 0 -2.8921 -2.7618 -2.0717 H 0 0 -0.9899 -1.1481 0.8404 H 0 0 -3.1953 -0.3077 1.8352 H 0 0 5.0853 2.3339 -0.8602 H 0 0 6.0976 1.2522 -1.7761 H 0 0 6.9088 0.1588 0.3177 H 0 0 5.8858 1.2342 1.2852 H 0 0 7.2116 1.9029 0.3229 H 0 0 5.6211 -2.4842 -1.9882 H 0 0 6.2617 -0.9099 -2.4457 H 0 0 4.9688 -1.6313 -3.4060 H 0 0 2.7198 -5.4647 -0.9303 H 0 0 2.1258 -7.6711 -1.5166 H 0 0 0.3952 -7.1756 -1.9406 H 0 0 -1.1680 -6.2329 -0.1760 H 0 0 -1.7596 -6.0558 -1.8470 H 0 0 -2.5143 -5.1531 -0.5246 H 0 0 3.2507 3.2207 3.1852 H 0 0 2.0728 4.5137 3.4057 H 0 0 2.8771 4.3347 1.8493 H 0 0 -0.5730 3.8466 5.5120 H 0 0 -2.4071 2.1874 3.8922 H 0 0 -3.6849 1.2632 3.1692 H 0 0 -5.0639 4.3787 2.9582 H 0 0 -2.1172 1.3304 -1.5781 H 0 0 -2.4330 2.5826 -0.4060 H 0 0 -4.7292 2.9118 -1.3127 H 0 0 -4.4048 1.6764 -2.5575 H 0 0 -3.8916 4.7427 -4.1652 H 0 0 -5.9101 -0.7899 -0.2489 H 0 0 -4.8238 -1.6369 0.8640 H 0 0 -5.1514 -2.3111 -0.7353 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 21 > 3.51147999999999 > 126.27994 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0743 2.5756 2.8524 C 0 0 -0.7307 1.5706 2.0004 C 0 0 0.3094 1.0708 1.2355 N 0 0 1.5329 1.6155 1.5590 C 0 0 1.2484 2.6180 2.5911 C 0 0 2.7708 1.3476 1.1175 C 0 0 3.1045 0.2625 0.1699 C 0 0 2.3107 -0.6949 -0.2081 N 0 0 3.0757 -1.5142 -1.0083 C 0 0 4.4105 -0.9470 -1.0945 C 0 0 4.4784 0.1841 -0.3771 C 0 0 2.6698 -2.6610 -1.5780 C 0 0 1.3489 -3.1762 -1.4804 C 0 0 0.2883 -2.3043 -1.4906 N 0 0 -0.8970 -2.9890 -1.4852 C 0 0 -0.6103 -4.3454 -1.4464 C 0 0 0.8214 -4.4605 -1.4611 C 0 0 -2.0967 -2.2544 -1.6105 C 0 0 -2.4526 -1.2482 -0.7969 C 0 0 -1.8379 -0.7292 0.3274 N 0 0 -2.6863 0.2165 1.0308 C 0 0 2 0 0 0 -3.5224 0.7945 -0.1499 C 0 0 2 0 0 0 -3.7475 -0.4702 -1.0296 C 0 0 2 0 0 0 -2.0410 1.2230 1.9753 C 0 0 5.6133 1.1159 -0.1357 C 0 0 5.4911 2.3927 -0.9545 C 0 0 5.5002 -1.5736 -1.8991 C 0 0 1.6383 -5.6370 -1.4529 C 0 0 1.3251 -6.8376 -1.9550 C 0 0 -1.6204 -5.4393 -1.4066 C 0 0 2.2888 3.4995 3.1985 C 0 0 -0.6683 3.4999 3.8166 C 0 0 -0.7568 3.2942 5.0157 O 0 0 -1.0567 4.6289 3.1831 O 0 0 -3.0576 1.7399 2.9918 C 0 0 -3.7378 3.0292 2.5888 C 0 0 -4.7072 3.3360 3.4910 O 0 0 -3.4772 3.7278 1.6226 O 0 0 -2.7785 1.8916 -0.9549 C 0 0 -3.7077 2.6237 -1.9277 C 0 0 -2.9898 3.7298 -2.6611 C 0 0 -3.8600 4.4001 -3.4593 O 0 0 -1.8019 4.0019 -2.5744 O 0 0 -3.8540 -0.2077 -2.0876 H 0 0 -4.9827 -1.2611 -0.5948 C 0 0 -4.4701 1.2021 0.2225 H 0 0 0.1941 0.3508 0.5392 H 0 0 3.6100 1.9115 1.5096 H 0 0 3.3800 -3.2629 -2.1389 H 0 0 0.3704 -1.2974 -1.5433 H 0 0 -2.7677 -2.5462 -2.4148 H 0 0 -1.0839 -1.2361 0.7741 H 0 0 -3.3463 -0.4093 1.6478 H 0 0 6.5653 0.6334 -0.3830 H 0 0 5.6848 1.3603 0.9297 H 0 0 4.5831 2.9497 -0.7026 H 0 0 5.4688 2.1729 -2.0273 H 0 0 6.3486 3.0457 -0.7627 H 0 0 6.4171 -0.9777 -1.8968 H 0 0 5.1933 -1.6837 -2.9447 H 0 0 5.7511 -2.5633 -1.5031 H 0 0 2.6328 -5.5416 -1.0201 H 0 0 2.0409 -7.6516 -1.8988 H 0 0 0.3810 -7.0436 -2.4439 H 0 0 -2.5940 -5.0727 -1.0649 H 0 0 -1.3145 -6.2308 -0.7155 H 0 0 -1.7542 -5.8704 -2.4036 H 0 0 3.0496 2.9012 3.7107 H 0 0 1.8716 4.1919 3.9359 H 0 0 2.7789 4.1039 2.4280 H 0 0 -1.4465 5.2813 3.8032 H 0 0 -2.6002 1.8671 3.9756 H 0 0 -3.8454 0.9911 3.1433 H 0 0 -5.1634 4.1740 3.2633 H 0 0 -1.9336 1.4629 -1.5093 H 0 0 -2.3404 2.6336 -0.2817 H 0 0 -4.5398 3.0701 -1.3716 H 0 0 -4.1085 1.9318 -2.6746 H 0 0 -3.4191 5.1255 -3.9510 H 0 0 -5.8821 -0.6427 -0.6831 H 0 0 -4.9134 -1.6092 0.4409 H 0 0 -5.1223 -2.1427 -1.2299 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 22 > 3.61324999999999 > 126.38171 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3479 3.1920 2.2002 C 0 0 -0.9667 2.0420 1.5168 C 0 0 0.1154 1.3961 0.9472 N 0 0 1.3186 2.0160 1.1977 C 0 0 0.9873 3.1900 2.0082 C 0 0 2.5692 1.7005 0.8326 C 0 0 2.9314 0.4992 0.0501 C 0 0 2.1340 -0.4698 -0.2906 N 0 0 2.9213 -1.3730 -0.9685 C 0 0 4.2770 -0.8504 -1.0125 C 0 0 4.3374 0.3297 -0.3800 C 0 0 2.5245 -2.5479 -1.4826 C 0 0 1.1992 -3.0602 -1.4354 C 0 0 0.1242 -2.2030 -1.4431 N 0 0 -1.0498 -2.9083 -1.4941 C 0 0 -0.7381 -4.2611 -1.4857 C 0 0 0.6916 -4.3525 -1.4687 C 0 0 -2.2808 -2.2250 -1.6258 C 0 0 -2.6619 -1.1533 -0.9135 C 0 0 -2.0234 -0.4474 0.0882 N 0 0 -2.8942 0.5040 0.7536 C 0 0 2 0 0 0 -3.9369 0.8016 -0.3694 C 0 0 2 0 0 0 -4.0518 -0.5547 -1.1107 C 0 0 2 0 0 0 -2.2790 1.7016 1.4699 C 0 0 5.4763 1.2667 -0.1841 C 0 0 6.1419 1.0836 1.1721 C 0 0 5.4028 -1.5726 -1.6752 C 0 0 1.5223 -5.5195 -1.4800 C 0 0 1.2539 -6.6868 -2.0777 C 0 0 -1.7269 -5.3762 -1.5022 C 0 0 2.0014 4.1701 2.4975 C 0 0 -0.9774 4.2630 2.9697 C 0 0 -1.3979 5.3057 2.4959 O 0 0 -0.9851 3.9357 4.2814 O 0 0 -3.3555 2.4846 2.2185 C 0 0 -3.4239 2.0697 3.6717 C 0 0 -4.2745 2.8869 4.3456 O 0 0 -2.8315 1.1357 4.1908 O 0 0 -3.6477 2.0028 -1.3083 C 0 0 -2.6188 1.8617 -2.4318 C 0 0 -1.1832 2.0451 -2.0190 C 0 0 -0.9123 3.3060 -1.6000 O 0 0 -0.3344 1.1662 -2.0966 O 0 0 -4.2887 -0.4120 -2.1708 H 0 0 -5.1367 -1.4428 -0.4906 C 0 0 -4.8993 1.0316 0.1077 H 0 0 0.0373 0.5738 0.3705 H 0 0 3.3901 2.3392 1.1393 H 0 0 3.2620 -3.1906 -1.9574 H 0 0 0.1911 -1.1940 -1.4631 H 0 0 -2.9918 -2.6543 -2.3289 H 0 0 -1.2204 -0.8606 0.5459 H 0 0 -3.4093 -0.0719 1.5374 H 0 0 5.1408 2.3036 -0.2995 H 0 0 6.2285 1.1205 -0.9676 H 0 0 6.5422 0.0700 1.2813 H 0 0 5.4416 1.2618 1.9942 H 0 0 6.9737 1.7870 1.2810 H 0 0 5.5442 -2.5616 -1.2264 H 0 0 6.3533 -1.0399 -1.5798 H 0 0 5.2036 -1.6992 -2.7444 H 0 0 2.4868 -5.4428 -0.9809 H 0 0 1.9733 -7.4978 -2.0307 H 0 0 0.3434 -6.8644 -2.6369 H 0 0 -1.4046 -6.1975 -0.8547 H 0 0 -1.8539 -5.7564 -2.5206 H 0 0 -2.7066 -5.0477 -1.1394 H 0 0 2.7348 3.6761 3.1435 H 0 0 1.5531 4.9819 3.0779 H 0 0 2.5303 4.6289 1.6553 H 0 0 -1.3906 4.6396 4.8313 H 0 0 -4.3470 2.3038 1.7920 H 0 0 -3.2001 3.5605 2.1344 H 0 0 -4.3457 2.6375 5.2916 H 0 0 -3.4337 2.8935 -0.7077 H 0 0 -4.6025 2.2207 -1.8081 H 0 0 -2.8180 2.6264 -3.1945 H 0 0 -2.7087 0.9086 -2.9601 H 0 0 -1.6727 3.9251 -1.6171 H 0 0 -6.1158 -0.9571 -0.5631 H 0 0 -4.9436 -1.6547 0.5664 H 0 0 -5.2045 -2.4022 -1.0145 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 23 > 3.64874999999999 > 126.41721 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1115 2.7167 2.5234 C 0 0 -0.5735 1.7077 1.6979 C 0 0 0.4616 1.1155 0.9945 N 0 0 1.6985 1.6409 1.2984 C 0 0 1.4384 2.6981 2.2805 C 0 0 2.9293 1.3187 0.8734 C 0 0 3.2282 0.1842 -0.0257 C 0 0 2.4190 -0.7871 -0.3275 N 0 0 3.1515 -1.6455 -1.1173 C 0 0 4.4832 -1.0889 -1.2786 C 0 0 4.5837 0.0674 -0.6070 C 0 0 2.7158 -2.8100 -1.6256 C 0 0 1.3960 -3.3053 -1.4494 C 0 0 0.3486 -2.4166 -1.5206 N 0 0 -0.8510 -3.0744 -1.4640 C 0 0 -0.5865 -4.4269 -1.3263 C 0 0 0.8430 -4.5692 -1.2999 C 0 0 -2.0361 -2.3296 -1.6504 C 0 0 -2.3680 -1.2477 -0.9285 C 0 0 -1.7373 -0.6433 0.1430 N 0 0 -2.5648 0.3751 0.7653 C 0 0 2 0 0 0 -3.4028 0.8626 -0.4556 C 0 0 2 0 0 0 -3.6499 -0.4701 -1.2230 C 0 0 2 0 0 0 -1.9012 1.4399 1.6311 C 0 0 5.7122 1.0299 -0.4961 C 0 0 6.5657 0.7724 0.7369 C 0 0 5.5458 -1.7552 -2.0867 C 0 0 1.5411 -5.8151 -1.1878 C 0 0 2.7716 -6.0113 -0.6976 C 0 0 -1.5940 -5.5208 -1.2399 C 0 0 2.5076 3.5452 2.8873 C 0 0 -0.4454 3.6446 3.5061 C 0 0 -0.8041 4.7853 3.2674 O 0 0 -0.4547 3.0581 4.7250 O 0 0 -2.9409 2.1364 2.5072 C 0 0 -3.4116 3.4565 1.9381 C 0 0 -4.6245 3.7809 2.4570 O 0 0 -2.7996 4.1760 1.1642 O 0 0 -2.6518 1.8829 -1.3522 C 0 0 -3.5244 2.4965 -2.4483 C 0 0 -4.5730 3.4209 -1.8892 C 0 0 -4.0620 4.6538 -1.6532 O 0 0 -5.7318 3.1054 -1.6603 O 0 0 -3.7555 -0.3009 -2.2996 H 0 0 -4.8973 -1.1986 -0.7192 C 0 0 -4.3423 1.3058 -0.1066 H 0 0 0.3275 0.3814 0.3165 H 0 0 3.7861 1.8738 1.2398 H 0 0 3.3959 -3.4372 -2.1954 H 0 0 0.4497 -1.4198 -1.6593 H 0 0 -2.7175 -2.6785 -2.4226 H 0 0 -0.9957 -1.1283 0.6327 H 0 0 -3.2318 -0.1842 1.4375 H 0 0 5.3351 2.0586 -0.4805 H 0 0 6.3494 0.9699 -1.3859 H 0 0 7.0091 -0.2288 0.7080 H 0 0 5.9811 0.8578 1.6585 H 0 0 7.3823 1.4999 0.7879 H 0 0 5.7558 -2.7569 -1.6971 H 0 0 6.4887 -1.2008 -2.0708 H 0 0 5.2352 -1.8454 -3.1329 H 0 0 1.0016 -6.7060 -1.5040 H 0 0 3.1831 -7.0147 -0.6530 H 0 0 3.3895 -5.2069 -0.3164 H 0 0 -1.3791 -6.1763 -0.3897 H 0 0 -1.5804 -6.1214 -2.1550 H 0 0 -2.6073 -5.1291 -1.1065 H 0 0 3.2290 2.9257 3.4304 H 0 0 2.1095 4.2765 3.5971 H 0 0 3.0409 4.1051 2.1119 H 0 0 -0.8064 3.6581 5.4169 H 0 0 -2.5797 2.2921 3.5251 H 0 0 -3.8210 1.4900 2.6191 H 0 0 -4.9436 4.6456 2.1213 H 0 0 -1.7897 1.4004 -1.8295 H 0 0 -2.2430 2.6936 -0.7445 H 0 0 -4.0248 1.7372 -3.0569 H 0 0 -2.9004 3.0710 -3.1438 H 0 0 -4.7339 5.2617 -1.2776 H 0 0 -5.7864 -0.5752 -0.8619 H 0 0 -4.8316 -1.4540 0.3434 H 0 0 -5.0533 -2.1307 -1.2732 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 24 > 3.74543 > 126.51389 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0375 2.8986 2.5981 C 0 0 -0.6710 1.9182 1.7585 C 0 0 0.3560 1.2473 1.1170 N 0 0 1.6087 1.6921 1.4809 C 0 0 1.3708 2.7801 2.4345 C 0 0 2.8362 1.2854 1.1246 C 0 0 3.1086 0.1362 0.2361 C 0 0 2.2456 -0.7590 -0.1417 N 0 0 2.9599 -1.6665 -0.8910 C 0 0 4.3438 -1.2274 -0.9389 C 0 0 4.4892 -0.0857 -0.2505 C 0 0 2.4670 -2.7816 -1.4546 C 0 0 1.1006 -3.1662 -1.3945 C 0 0 0.1358 -2.1890 -1.4785 N 0 0 -1.1132 -2.7454 -1.5462 C 0 0 -0.9691 -4.1212 -1.4751 C 0 0 0.4376 -4.3848 -1.3596 C 0 0 -2.2206 -1.8981 -1.7673 C 0 0 -2.5245 -0.8334 -1.0085 C 0 0 -1.9295 -0.3278 0.1306 N 0 0 -2.7196 0.7171 0.7575 C 0 0 2 0 0 0 -3.4740 1.3022 -0.4821 C 0 0 2 0 0 0 -3.7389 0.0300 -1.3308 C 0 0 2 0 0 0 -2.0093 1.7270 1.6497 C 0 0 5.6952 0.7456 0.0113 C 0 0 5.7276 1.9980 -0.8524 C 0 0 5.3998 -1.9764 -1.6811 C 0 0 1.0240 -5.6891 -1.2787 C 0 0 2.1822 -6.0172 -0.6922 C 0 0 -2.0645 -5.1293 -1.5279 C 0 0 2.4616 3.5642 3.0858 C 0 0 -0.5103 3.8960 3.5153 C 0 0 -0.7735 3.6949 4.6888 O 0 0 -0.6507 5.0755 2.8685 O 0 0 -3.0332 2.5314 2.4446 C 0 0 -3.2366 1.9437 3.8234 C 0 0 -4.0764 2.7335 4.5421 O 0 0 -2.7461 0.9110 4.2545 O 0 0 -2.6408 2.3737 -1.2350 C 0 0 -3.3639 3.0030 -2.4296 C 0 0 -3.0463 2.3559 -3.7537 C 0 0 -1.7177 2.3868 -4.0194 O 0 0 -3.8822 1.8979 -4.5200 O 0 0 -3.7821 0.2539 -2.3984 H 0 0 -5.0483 -0.6558 -0.9298 C 0 0 -4.4183 1.7647 -0.1695 H 0 0 0.2082 0.5065 0.4493 H 0 0 3.7055 1.7890 1.5330 H 0 0 3.1350 -3.4560 -1.9834 H 0 0 0.3262 -1.1981 -1.5483 H 0 0 -2.8759 -2.1582 -2.5952 H 0 0 -1.2489 -0.8822 0.6349 H 0 0 -3.4493 0.1972 1.3953 H 0 0 6.6071 0.1685 -0.1776 H 0 0 5.7446 1.0205 1.0705 H 0 0 4.8645 2.6437 -0.6620 H 0 0 5.7330 1.7426 -1.9176 H 0 0 6.6323 2.5771 -0.6408 H 0 0 5.5355 -2.9758 -1.2545 H 0 0 6.3698 -1.4725 -1.6499 H 0 0 5.1279 -2.0817 -2.7369 H 0 0 0.4513 -6.5087 -1.7087 H 0 0 2.5118 -7.0513 -0.6842 H 0 0 2.8168 -5.2919 -0.1967 H 0 0 -3.0485 -4.6650 -1.4086 H 0 0 -1.9493 -5.8673 -0.7275 H 0 0 -2.0501 -5.6531 -2.4891 H 0 0 3.1150 2.9060 3.6681 H 0 0 2.0776 4.3260 3.7708 H 0 0 3.0660 4.0806 2.3327 H 0 0 -1.0085 5.7747 3.4562 H 0 0 -4.0073 2.5228 1.9429 H 0 0 -2.7542 3.5833 2.5173 H 0 0 -4.2324 2.3747 5.4416 H 0 0 -1.6685 1.9640 -1.5316 H 0 0 -2.4317 3.1919 -0.5351 H 0 0 -3.0751 4.0573 -2.5236 H 0 0 -4.4495 2.9890 -2.2821 H 0 0 -1.5092 1.9850 -4.8896 H 0 0 -5.8968 0.0172 -1.0926 H 0 0 -5.0554 -0.9582 0.1227 H 0 0 -5.2180 -1.5544 -1.5329 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 25 > 3.81404999999999 > 126.58251 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3792 2.9445 2.1218 C 0 0 -0.9694 1.8018 1.4061 C 0 0 0.1204 1.2164 0.7856 N 0 0 1.3133 1.8410 1.0784 C 0 0 0.9541 2.9846 1.9228 C 0 0 2.5786 1.5422 0.7491 C 0 0 2.9829 0.3338 -0.0007 C 0 0 2.2180 -0.6710 -0.3084 N 0 0 3.0379 -1.5794 -0.9399 C 0 0 4.3771 -1.0190 -0.9966 C 0 0 4.3967 0.1882 -0.4136 C 0 0 2.6731 -2.7867 -1.4010 C 0 0 1.3544 -3.3124 -1.3317 C 0 0 0.2841 -2.4557 -1.4520 N 0 0 -0.8931 -3.1541 -1.5013 C 0 0 -0.5920 -4.5010 -1.3809 C 0 0 0.8338 -4.5967 -1.2508 C 0 0 -2.0950 -2.4563 -1.7527 C 0 0 -2.5125 -1.3804 -1.0676 C 0 0 -1.9648 -0.7167 0.0123 N 0 0 -2.8659 0.2739 0.5766 C 0 0 2 0 0 0 -3.7065 0.6659 -0.6824 C 0 0 2 0 0 0 -3.8323 -0.7015 -1.4176 C 0 0 2 0 0 0 -2.2696 1.4187 1.3788 C 0 0 5.5051 1.1662 -0.2475 C 0 0 6.1788 1.0426 1.1114 C 0 0 5.5288 -1.7359 -1.6184 C 0 0 1.5648 -5.8213 -1.1177 C 0 0 2.7333 -5.9968 -0.4878 C 0 0 -1.5640 -5.6300 -1.4006 C 0 0 1.9419 3.9775 2.4388 C 0 0 -1.0418 3.9757 2.9168 C 0 0 -1.2090 3.9264 4.1238 O 0 0 -1.4095 4.9989 2.1120 O 0 0 -3.3590 2.1029 2.2002 C 0 0 -3.3558 1.6033 3.6280 C 0 0 -4.2400 2.3201 4.3695 O 0 0 -2.6842 0.6867 4.0773 O 0 0 -3.0276 1.7054 -1.6122 C 0 0 -3.3608 3.1526 -1.2570 C 0 0 -2.7003 4.0944 -2.2267 C 0 0 -1.4238 4.3597 -1.8547 O 0 0 -3.2295 4.5466 -3.2316 O 0 0 -3.9288 -0.5626 -2.5008 H 0 0 -5.0374 -1.5057 -0.9218 C 0 0 -4.6973 1.0380 -0.3952 H 0 0 0.0588 0.3922 0.2084 H 0 0 3.3841 2.1831 1.0907 H 0 0 3.4237 -3.4340 -1.8466 H 0 0 0.3601 -1.4527 -1.5572 H 0 0 -2.7328 -2.8559 -2.5380 H 0 0 -1.2133 -1.1424 0.5404 H 0 0 -3.5164 -0.2826 1.2672 H 0 0 5.1355 2.1877 -0.3902 H 0 0 6.2596 1.0213 -1.0292 H 0 0 6.6141 0.0465 1.2472 H 0 0 5.4739 1.2182 1.9304 H 0 0 6.9860 1.7767 1.1997 H 0 0 6.4641 -1.1756 -1.5309 H 0 0 5.3463 -1.9068 -2.6845 H 0 0 5.6895 -2.7040 -1.1319 H 0 0 1.1047 -6.7123 -1.5410 H 0 0 3.1807 -6.9844 -0.4407 H 0 0 3.2616 -5.1896 0.0058 H 0 0 -2.5949 -5.2786 -1.2926 H 0 0 -1.3653 -6.3255 -0.5789 H 0 0 -1.4885 -6.1770 -2.3458 H 0 0 2.6856 3.4869 3.0753 H 0 0 1.4710 4.7630 3.0374 H 0 0 2.4608 4.4700 1.6097 H 0 0 -1.8503 5.7181 2.6126 H 0 0 -4.3503 1.8891 1.7836 H 0 0 -3.2624 3.1887 2.1810 H 0 0 -4.2642 2.0150 5.3015 H 0 0 -3.3667 1.5442 -2.6442 H 0 0 -1.9404 1.5615 -1.6338 H 0 0 -3.0478 3.4288 -0.2485 H 0 0 -4.4425 3.3243 -1.3036 H 0 0 -0.9782 4.9648 -2.4852 H 0 0 -5.9657 -0.9538 -1.1036 H 0 0 -4.9804 -1.7253 0.1495 H 0 0 -5.1117 -2.4619 -1.4512 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 26 > 3.83220999999999 > 126.60067 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1647 2.8491 2.3451 C 0 0 -0.8190 1.7839 1.5676 C 0 0 0.2383 1.1632 0.9246 N 0 0 1.4631 1.7144 1.2330 C 0 0 1.1678 2.8299 2.1377 C 0 0 2.7091 1.3748 0.8703 C 0 0 3.0461 0.1898 0.0534 C 0 0 2.2419 -0.7871 -0.2426 N 0 0 3.0063 -1.6968 -0.9385 C 0 0 4.3551 -1.1682 -1.0461 C 0 0 4.4308 0.0286 -0.4455 C 0 0 2.5833 -2.8824 -1.4071 C 0 0 1.2469 -3.3506 -1.2895 C 0 0 0.2195 -2.4485 -1.4401 N 0 0 -0.9918 -3.0863 -1.4330 C 0 0 -0.7580 -4.4387 -1.2476 C 0 0 0.6650 -4.6014 -1.1374 C 0 0 -2.1516 -2.3279 -1.7027 C 0 0 -2.5158 -1.2360 -1.0122 C 0 0 -1.9502 -0.6284 0.0916 N 0 0 -2.7941 0.4149 0.6482 C 0 0 2 0 0 0 -3.5635 0.8888 -0.6274 C 0 0 2 0 0 0 -3.7708 -0.4558 -1.3879 C 0 0 2 0 0 0 -2.1415 1.4922 1.4996 C 0 0 5.5797 0.9576 -0.2691 C 0 0 5.5095 2.1430 -1.2206 C 0 0 5.4495 -1.8961 -1.7529 C 0 0 1.3356 -5.8538 -0.9542 C 0 0 2.5249 -6.0547 -0.3726 C 0 0 -1.7864 -5.5149 -1.1911 C 0 0 2.2107 3.7336 2.7070 C 0 0 -0.7618 3.8540 3.2217 C 0 0 -1.1134 4.9666 2.8659 O 0 0 -0.8280 3.3746 4.4837 O 0 0 -3.2056 2.2318 2.3054 C 0 0 -3.3419 1.6464 3.6931 C 0 0 -4.2131 2.3894 4.4240 O 0 0 -2.7789 0.6502 4.1216 O 0 0 -2.7761 1.8849 -1.5179 C 0 0 -2.9955 3.3480 -1.1406 C 0 0 -2.2058 4.2477 -2.0522 C 0 0 -0.9203 4.3556 -1.6345 O 0 0 -2.6508 4.7956 -3.0502 O 0 0 -3.8239 -0.2938 -2.4710 H 0 0 -5.0466 -1.1744 -0.9409 C 0 0 -4.5311 1.3326 -0.3641 H 0 0 0.1289 0.3803 0.2987 H 0 0 3.5484 1.9601 1.2296 H 0 0 3.2873 -3.5489 -1.8979 H 0 0 0.3442 -1.4573 -1.5984 H 0 0 -2.7875 -2.6771 -2.5126 H 0 0 -1.2372 -1.1079 0.6268 H 0 0 -3.5061 -0.1065 1.3048 H 0 0 6.5267 0.4327 -0.4357 H 0 0 5.6271 1.3118 0.7664 H 0 0 4.6071 2.7406 -1.0568 H 0 0 5.5131 1.8116 -2.2647 H 0 0 6.3754 2.7963 -1.0722 H 0 0 6.3804 -1.3232 -1.7837 H 0 0 5.1673 -2.1039 -2.7906 H 0 0 5.6652 -2.8463 -1.2531 H 0 0 0.8076 -6.7436 -1.2921 H 0 0 2.9194 -7.0616 -0.2797 H 0 0 3.1232 -5.2498 0.0376 H 0 0 -1.6298 -6.1518 -0.3145 H 0 0 -1.7314 -6.1386 -2.0890 H 0 0 -2.7991 -5.1049 -1.1246 H 0 0 2.9266 3.1650 3.3098 H 0 0 1.7861 4.5075 3.3534 H 0 0 2.7554 4.2445 1.9060 H 0 0 -1.2135 4.0292 5.1044 H 0 0 -4.1843 2.1492 1.8180 H 0 0 -3.0015 3.3009 2.3672 H 0 0 -4.3266 2.0299 5.3296 H 0 0 -3.1003 1.7727 -2.5610 H 0 0 -1.7047 1.6497 -1.5158 H 0 0 -2.7100 3.5740 -0.1115 H 0 0 -4.0541 3.6166 -1.2337 H 0 0 -0.3909 4.9310 -2.2268 H 0 0 -5.9252 -0.5518 -1.1402 H 0 0 -5.0385 -1.4133 0.1276 H 0 0 -5.1755 -2.1144 -1.4884 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 27 > 3.8352 > 126.60366 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0326 3.0124 2.1539 C 0 0 -0.6510 1.9145 1.3923 C 0 0 0.4364 1.2426 0.8612 N 0 0 1.6469 1.7791 1.2415 C 0 0 1.3109 2.9542 2.0519 C 0 0 2.9076 1.3830 1.0116 C 0 0 3.2791 0.1434 0.2955 C 0 0 2.4650 -0.7927 -0.0928 N 0 0 3.2629 -1.7718 -0.6412 C 0 0 4.6447 -1.3295 -0.5606 C 0 0 4.7092 -0.1202 0.0149 C 0 0 2.8472 -2.9499 -1.1336 C 0 0 1.4902 -3.3669 -1.2071 C 0 0 0.4972 -2.4342 -1.3867 N 0 0 -0.7183 -3.0485 -1.5293 C 0 0 -0.5249 -4.4171 -1.4108 C 0 0 0.8832 -4.6160 -1.2244 C 0 0 -1.8517 -2.2684 -1.8488 C 0 0 -2.2384 -1.1648 -1.1910 C 0 0 -1.7187 -0.5306 -0.0801 N 0 0 -2.5853 0.5249 0.4177 C 0 0 2 0 0 0 -3.3133 0.9605 -0.8965 C 0 0 2 0 0 0 -3.4857 -0.4040 -1.6275 C 0 0 2 0 0 0 -1.9704 1.6328 1.2574 C 0 0 5.8811 0.7365 0.3426 C 0 0 6.0495 1.8790 -0.6478 C 0 0 5.7836 -2.1443 -1.0772 C 0 0 1.6102 -5.8404 -1.0729 C 0 0 1.3081 -7.0245 -1.6192 C 0 0 -1.5964 -5.4499 -1.4833 C 0 0 2.3287 3.8768 2.6364 C 0 0 -0.6709 4.0921 2.9036 C 0 0 -1.0185 5.1598 2.4265 O 0 0 -0.7845 3.7374 4.2030 O 0 0 -3.0682 2.4108 1.9777 C 0 0 -3.2440 1.9159 3.3960 C 0 0 -4.1070 2.7256 4.0630 O 0 0 -2.7190 0.9317 3.8945 O 0 0 -2.5054 1.9391 -1.7951 C 0 0 -2.7284 3.4242 -1.4963 C 0 0 -4.1276 3.8891 -1.8213 C 0 0 -4.3770 5.0806 -1.2203 O 0 0 -4.9291 3.3127 -2.5412 O 0 0 -3.5068 -0.2718 -2.7156 H 0 0 -4.7714 -1.1190 -1.2018 C 0 0 -4.2936 1.3948 -0.6707 H 0 0 0.3578 0.4229 0.2798 H 0 0 3.7289 1.9662 1.4130 H 0 0 3.5844 -3.6652 -1.4899 H 0 0 0.6496 -1.4369 -1.4583 H 0 0 -2.4660 -2.6256 -2.6727 H 0 0 -1.0355 -1.0028 0.4989 H 0 0 -3.3180 0.0205 1.0647 H 0 0 6.8011 0.1414 0.3492 H 0 0 5.7901 1.1332 1.3597 H 0 0 5.1769 2.5400 -0.6545 H 0 0 6.1977 1.5006 -1.6650 H 0 0 6.9246 2.4808 -0.3824 H 0 0 5.8709 -3.0819 -0.5184 H 0 0 6.7414 -1.6230 -0.9957 H 0 0 5.6393 -2.3815 -2.1367 H 0 0 2.5213 -5.8014 -0.4784 H 0 0 1.9488 -7.8824 -1.4414 H 0 0 0.4485 -7.1739 -2.2614 H 0 0 -1.4220 -6.2499 -0.7572 H 0 0 -1.6363 -5.8841 -2.4870 H 0 0 -2.5798 -5.0228 -1.2604 H 0 0 2.9702 3.3428 3.3450 H 0 0 1.8744 4.7133 3.1755 H 0 0 2.9572 4.3049 1.8484 H 0 0 -1.2011 4.4445 4.7403 H 0 0 -4.0313 2.2868 1.4690 H 0 0 -2.8744 3.4835 1.9737 H 0 0 -4.2463 2.4260 4.9866 H 0 0 -2.7767 1.7746 -2.8459 H 0 0 -1.4327 1.7223 -1.7236 H 0 0 -2.0436 4.0167 -2.1143 H 0 0 -2.5127 3.6505 -0.4514 H 0 0 -5.2767 5.4122 -1.4274 H 0 0 -5.6468 -0.5065 -1.4431 H 0 0 -4.7953 -1.3314 -0.1278 H 0 0 -4.8788 -2.0732 -1.7292 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 28 > 3.9281 > 126.69656 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2534 3.0096 2.4167 C 0 0 -0.4875 1.9859 1.6598 C 0 0 0.5103 1.3121 0.9764 N 0 0 1.7740 1.7950 1.2394 C 0 0 1.5747 2.9160 2.1627 C 0 0 2.9840 1.3944 0.8214 C 0 0 3.2227 0.2095 -0.0296 C 0 0 2.3521 -0.7081 -0.3281 N 0 0 3.0375 -1.6373 -1.0782 C 0 0 4.4108 -1.1852 -1.2169 C 0 0 4.5807 -0.0231 -0.5697 C 0 0 2.5303 -2.7778 -1.5740 C 0 0 1.1761 -3.1797 -1.4211 C 0 0 0.1907 -2.2216 -1.4874 N 0 0 -1.0501 -2.7993 -1.4521 C 0 0 -0.8774 -4.1689 -1.3370 C 0 0 0.5380 -4.4060 -1.2979 C 0 0 -2.1867 -1.9801 -1.6294 C 0 0 -2.4603 -0.8911 -0.8936 C 0 0 -1.7942 -0.3264 0.1751 N 0 0 -2.5687 0.7098 0.8326 C 0 0 2 0 0 0 -3.4486 1.2318 -0.3525 C 0 0 2 0 0 0 -3.7212 -0.0731 -1.1529 C 0 0 2 0 0 0 -1.8258 1.7654 1.6431 C 0 0 5.7772 0.8524 -0.4477 C 0 0 6.5604 0.5775 0.8277 C 0 0 5.4415 -1.9497 -1.9787 C 0 0 1.1514 -5.6966 -1.1990 C 0 0 2.3458 -5.9826 -0.6655 C 0 0 -1.9560 -5.1951 -1.2794 C 0 0 2.6872 3.7530 2.7019 C 0 0 -0.2512 4.0348 3.3277 C 0 0 -0.5661 5.1658 2.9966 O 0 0 -0.2754 3.5500 4.5892 O 0 0 -2.8138 2.5790 2.4735 C 0 0 -2.9229 2.0331 3.8796 C 0 0 -3.6980 2.8538 4.6352 O 0 0 -2.4166 1.0045 4.3023 O 0 0 -2.7443 2.3136 -1.2140 C 0 0 -3.7045 3.1139 -2.0993 C 0 0 -4.1644 2.3915 -3.3353 C 0 0 -3.1328 2.1549 -4.1818 O 0 0 -5.3227 2.0724 -3.5632 O 0 0 -3.8294 0.1194 -2.2228 H 0 0 -4.9803 -0.7872 -0.6550 C 0 0 -4.3833 1.6533 0.0368 H 0 0 0.3366 0.5448 0.3462 H 0 0 3.8680 1.9279 1.1537 H 0 0 3.1782 -3.4627 -2.1146 H 0 0 0.3591 -1.2315 -1.6075 H 0 0 -2.8948 -2.2889 -2.3949 H 0 0 -1.0665 -0.8494 0.6465 H 0 0 -3.2260 0.1842 1.5410 H 0 0 5.4827 1.9069 -0.4852 H 0 0 6.4415 0.7083 -1.3074 H 0 0 6.9202 -0.4568 0.8552 H 0 0 5.9512 0.7483 1.7211 H 0 0 7.4319 1.2377 0.8837 H 0 0 5.5646 -2.9540 -1.5598 H 0 0 6.4230 -1.4677 -1.9490 H 0 0 5.1530 -2.0427 -3.0307 H 0 0 0.5706 -6.5417 -1.5638 H 0 0 2.6938 -7.0103 -0.6350 H 0 0 2.9938 -5.2284 -0.2348 H 0 0 -2.9415 -4.7402 -1.1384 H 0 0 -1.7887 -5.8843 -0.4454 H 0 0 -1.9789 -5.7724 -2.2092 H 0 0 3.3908 3.1380 3.2727 H 0 0 2.3304 4.5421 3.3706 H 0 0 3.2308 4.2416 1.8865 H 0 0 -0.5953 4.2181 5.2324 H 0 0 -3.8167 2.5415 2.0342 H 0 0 -2.5478 3.6364 2.4951 H 0 0 -3.7923 2.5216 5.5534 H 0 0 -1.9420 1.8690 -1.8146 H 0 0 -2.2692 3.0481 -0.5548 H 0 0 -3.2168 4.0387 -2.4318 H 0 0 -4.5872 3.4235 -1.5280 H 0 0 -3.4270 1.6911 -4.9947 H 0 0 -5.8585 -0.1452 -0.7823 H 0 0 -4.9116 -1.0592 0.4036 H 0 0 -5.1582 -1.7072 -1.2225 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 29 > 3.93145 > 126.69991 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0392 2.7096 2.6681 C 0 0 -0.6140 1.7120 1.8029 C 0 0 0.4473 1.1290 1.1317 N 0 0 1.6709 1.6531 1.4861 C 0 0 1.3736 2.6982 2.4707 C 0 0 2.9178 1.3350 1.1082 C 0 0 3.2587 0.2042 0.2188 C 0 0 2.4515 -0.7376 -0.1699 N 0 0 3.2262 -1.6068 -0.9055 C 0 0 4.5819 -1.0856 -0.9433 C 0 0 4.6559 0.0572 -0.2461 C 0 0 2.8122 -2.7562 -1.4631 C 0 0 1.4764 -3.2397 -1.4141 C 0 0 0.4317 -2.3481 -1.4449 N 0 0 -0.7648 -3.0122 -1.4972 C 0 0 -0.5023 -4.3741 -1.4642 C 0 0 0.9258 -4.5146 -1.4281 C 0 0 -1.9526 -2.2671 -1.6705 C 0 0 -2.3129 -1.2102 -0.9262 C 0 0 -1.7149 -0.6150 0.1685 N 0 0 -2.5700 0.3830 0.7899 C 0 0 2 0 0 0 -3.3978 0.8713 -0.4403 C 0 0 2 0 0 0 -3.6076 -0.4563 -1.2248 C 0 0 2 0 0 0 -1.9383 1.4463 1.6823 C 0 0 5.7992 0.9810 -0.0174 C 0 0 6.5193 0.6871 1.2906 C 0 0 5.6930 -1.7713 -1.6661 C 0 0 1.7201 -5.7064 -1.4078 C 0 0 1.4067 -6.8911 -1.9463 C 0 0 -1.5308 -5.4519 -1.4798 C 0 0 2.4196 3.5334 3.1321 C 0 0 -0.5483 3.6050 3.6636 C 0 0 -0.8473 4.7709 3.4672 O 0 0 -0.6523 2.9581 4.8469 O 0 0 -3.0080 2.1385 2.5253 C 0 0 -3.3904 3.5105 2.0148 C 0 0 -4.5767 3.8911 2.5575 O 0 0 -2.7392 4.2192 1.2633 O 0 0 -2.6507 1.9244 -1.3023 C 0 0 -3.4663 2.4796 -2.4755 C 0 0 -4.6830 3.2614 -2.0454 C 0 0 -5.5943 3.3046 -3.0506 O 0 0 -4.8379 3.8167 -0.9686 O 0 0 -3.7096 -0.2821 -2.3000 H 0 0 -4.8430 -1.2194 -0.7402 C 0 0 -4.3528 1.2903 -0.1036 H 0 0 0.3398 0.4046 0.4388 H 0 0 3.7565 1.8890 1.5154 H 0 0 3.5318 -3.3904 -1.9748 H 0 0 0.5335 -1.3424 -1.4829 H 0 0 -2.6226 -2.6029 -2.4588 H 0 0 -0.9775 -1.0984 0.6661 H 0 0 -3.2387 -0.1940 1.4455 H 0 0 5.4566 2.0217 -0.0297 H 0 0 6.5186 0.9051 -0.8409 H 0 0 6.9263 -0.3298 1.2971 H 0 0 5.8518 0.7901 2.1521 H 0 0 7.3530 1.3835 1.4262 H 0 0 6.6437 -1.2392 -1.5684 H 0 0 5.4686 -1.8484 -2.7351 H 0 0 5.8474 -2.7798 -1.2678 H 0 0 2.6970 -5.6380 -0.9321 H 0 0 2.1045 -7.7194 -1.8762 H 0 0 0.4806 -7.0699 -2.4785 H 0 0 -2.5114 -5.0745 -1.1715 H 0 0 -1.2648 -6.2578 -0.7888 H 0 0 -1.6319 -5.8670 -2.4874 H 0 0 3.1182 2.9038 3.6932 H 0 0 1.9957 4.2548 3.8369 H 0 0 2.9838 4.1039 2.3867 H 0 0 -1.0242 3.5354 5.5475 H 0 0 -2.7059 2.2131 3.5718 H 0 0 -3.9214 1.5297 2.5364 H 0 0 -4.8427 4.7862 2.2571 H 0 0 -1.7261 1.4925 -1.7054 H 0 0 -2.3392 2.7648 -0.6782 H 0 0 -3.7792 1.6706 -3.1418 H 0 0 -2.8363 3.1610 -3.0590 H 0 0 -6.3891 3.8221 -2.7999 H 0 0 -5.7451 -0.6146 -0.8819 H 0 0 -4.7802 -1.4879 0.3193 H 0 0 -4.9732 -2.1474 -1.3077 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 30 > 3.93253 > 126.70099 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0042 2.5514 2.7965 C 0 0 -0.6554 1.6185 1.8665 C 0 0 0.4065 1.0197 1.2094 N 0 0 1.6367 1.4606 1.6457 C 0 0 1.3448 2.4731 2.6650 C 0 0 2.8830 1.0997 1.3052 C 0 0 3.2066 0.0085 0.3623 C 0 0 2.3840 -0.9053 -0.0587 N 0 0 3.1408 -1.7521 -0.8373 C 0 0 4.5050 -1.2528 -0.8580 C 0 0 4.5977 -0.1340 -0.1240 C 0 0 2.6987 -2.8666 -1.4428 C 0 0 1.3488 -3.3073 -1.4015 C 0 0 0.3491 -2.3678 -1.5000 N 0 0 -0.8777 -2.9709 -1.5792 C 0 0 -0.6824 -4.3400 -1.5056 C 0 0 0.7325 -4.5503 -1.3741 C 0 0 -2.0121 -2.1625 -1.8110 C 0 0 -2.3554 -1.1093 -1.0529 C 0 0 -1.7866 -0.5950 0.0975 N 0 0 -2.6193 0.4223 0.7151 C 0 0 2 0 0 0 -3.3392 1.0144 -0.5350 C 0 0 2 0 0 0 -3.5791 -0.2609 -1.3957 C 0 0 2 0 0 0 -1.9833 1.4061 1.6907 C 0 0 5.7643 0.7389 0.1781 C 0 0 5.7351 2.0329 -0.6221 C 0 0 5.5960 -1.9267 -1.6215 C 0 0 1.3668 -5.8314 -1.2834 C 0 0 2.5357 -6.1131 -0.6939 C 0 0 -1.7384 -5.3888 -1.5677 C 0 0 2.3990 3.2274 3.4062 C 0 0 -0.5886 3.4665 3.7708 C 0 0 -0.9253 3.1578 4.9019 O 0 0 -0.6614 4.7092 3.2437 O 0 0 -3.0569 2.0747 2.5475 C 0 0 -3.4348 3.4630 2.0811 C 0 0 -4.5868 3.8549 2.6862 O 0 0 -2.8090 4.1723 1.3097 O 0 0 -2.4802 2.0514 -1.3064 C 0 0 -3.2134 2.7316 -2.4636 C 0 0 -4.3601 3.5833 -1.9871 C 0 0 -5.5517 3.0069 -2.2788 O 0 0 -4.2421 4.6474 -1.3970 O 0 0 -3.5964 -0.0293 -2.4652 H 0 0 -4.8894 -0.9610 -1.0292 C 0 0 -4.2844 1.4792 -0.2316 H 0 0 0.2957 0.3273 0.4849 H 0 0 3.7293 1.5893 1.7746 H 0 0 3.3960 -3.4955 -1.9897 H 0 0 0.5029 -1.3704 -1.5682 H 0 0 -2.6448 -2.4362 -2.6518 H 0 0 -1.1058 -1.1395 0.6122 H 0 0 -3.3579 -0.1452 1.2997 H 0 0 6.7018 0.2158 -0.0400 H 0 0 5.8038 0.9631 1.2496 H 0 0 4.8460 2.6296 -0.3946 H 0 0 5.7433 1.8314 -1.6988 H 0 0 6.6150 2.6403 -0.3867 H 0 0 6.5420 -1.3809 -1.5683 H 0 0 5.3322 -2.0070 -2.6815 H 0 0 5.7754 -2.9333 -1.2295 H 0 0 0.8255 -6.6746 -1.7085 H 0 0 2.9025 -7.1345 -0.6787 H 0 0 3.1432 -5.3624 -0.2025 H 0 0 -2.7418 -4.9591 -1.4867 H 0 0 -1.6191 -6.1051 -0.7484 H 0 0 -1.6775 -5.9315 -2.5164 H 0 0 3.0492 2.5403 3.9579 H 0 0 1.9793 3.9280 4.1343 H 0 0 3.0139 3.8101 2.7124 H 0 0 -1.0410 5.3545 3.8774 H 0 0 -2.7605 2.1121 3.5975 H 0 0 -3.9722 1.4689 2.5349 H 0 0 -4.8487 4.7607 2.4157 H 0 0 -1.5778 1.5724 -1.7064 H 0 0 -2.1284 2.8290 -0.6243 H 0 0 -3.5696 2.0100 -3.2053 H 0 0 -2.5244 3.3936 -3.0019 H 0 0 -6.3064 3.5484 -1.9633 H 0 0 -5.7394 -0.2916 -1.1990 H 0 0 -4.9148 -1.2793 0.0180 H 0 0 -5.0400 -1.8521 -1.6483 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 31 > 3.97512999999999 > 126.74359 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1082 3.1027 2.5145 C 0 0 -0.6201 2.0876 1.7354 C 0 0 0.3892 1.4148 1.0675 N 0 0 1.6467 1.9112 1.3359 C 0 0 1.4324 3.0201 2.2714 C 0 0 2.8625 1.5306 0.9152 C 0 0 3.1164 0.3476 0.0661 C 0 0 2.2732 -0.6123 -0.1704 N 0 0 2.9683 -1.5381 -0.9165 C 0 0 4.3150 -1.0371 -1.1233 C 0 0 4.4561 0.1602 -0.5348 C 0 0 2.4822 -2.7152 -1.3440 C 0 0 1.1403 -3.1200 -1.1202 C 0 0 0.1473 -2.1990 -1.3554 N 0 0 -1.0870 -2.7643 -1.1875 C 0 0 -0.9037 -4.0910 -0.8361 C 0 0 0.5164 -4.3104 -0.7776 C 0 0 -2.2170 -1.9684 -1.4724 C 0 0 -2.5168 -0.8474 -0.7973 C 0 0 -1.9010 -0.2591 0.2894 N 0 0 -2.6849 0.8214 0.8580 C 0 0 2 0 0 0 -3.4638 1.3205 -0.4027 C 0 0 2 0 0 0 -3.7348 -0.0080 -1.1637 C 0 0 2 0 0 0 -1.9594 1.8809 1.6784 C 0 0 5.6274 1.0732 -0.4527 C 0 0 5.4894 2.2669 -1.3865 C 0 0 5.3379 -1.7889 -1.9077 C 0 0 1.1435 -5.5557 -0.4496 C 0 0 2.3661 -5.7337 0.0672 C 0 0 -1.9740 -5.0921 -0.5715 C 0 0 2.5378 3.8400 2.8498 C 0 0 -0.4061 4.0731 3.4793 C 0 0 -0.6595 5.2396 3.2278 O 0 0 -0.5140 3.4896 4.6942 O 0 0 -2.9686 2.7249 2.4501 C 0 0 -3.2030 2.1644 3.8350 C 0 0 -4.0099 2.9989 4.5407 O 0 0 -2.7617 1.1157 4.2803 O 0 0 -2.6511 2.3469 -1.2360 C 0 0 -3.4162 2.9336 -2.4254 C 0 0 -3.2161 2.1903 -3.7207 C 0 0 -1.9076 2.1341 -4.0676 O 0 0 -4.1211 1.7312 -4.4031 O 0 0 -3.7867 0.1445 -2.2435 H 0 0 -5.0376 -0.6686 -0.7053 C 0 0 -4.4056 1.7957 -0.1022 H 0 0 0.2228 0.6571 0.4232 H 0 0 3.7401 2.0751 1.2468 H 0 0 3.1238 -3.4131 -1.8743 H 0 0 0.3061 -1.2439 -1.6488 H 0 0 -2.8718 -2.3043 -2.2723 H 0 0 -1.2004 -0.7685 0.8137 H 0 0 -3.4033 0.3406 1.5381 H 0 0 6.5498 0.5386 -0.7051 H 0 0 5.7682 1.4191 0.5770 H 0 0 4.6108 2.8723 -1.1422 H 0 0 5.4002 1.9437 -2.4291 H 0 0 6.3714 2.9104 -1.3082 H 0 0 5.5707 -2.7418 -1.4214 H 0 0 6.2751 -1.2350 -2.0104 H 0 0 4.9737 -1.9938 -2.9199 H 0 0 0.5511 -6.4556 -0.6058 H 0 0 2.7204 -6.7355 0.2874 H 0 0 3.0319 -4.9121 0.3030 H 0 0 -2.9643 -4.6270 -0.5375 H 0 0 -1.8075 -5.5868 0.3910 H 0 0 -1.9843 -5.8538 -1.3579 H 0 0 3.2353 3.2074 3.4085 H 0 0 2.1734 4.6066 3.5397 H 0 0 3.0904 4.3545 2.0569 H 0 0 -0.8434 4.1157 5.3739 H 0 0 -3.9354 2.7376 1.9346 H 0 0 -2.6607 3.7695 2.5121 H 0 0 -4.1878 2.6559 5.4421 H 0 0 -1.6960 1.9136 -1.5537 H 0 0 -2.4055 3.1940 -0.5840 H 0 0 -3.0840 3.9638 -2.6060 H 0 0 -4.4896 2.9861 -2.2112 H 0 0 -1.7758 1.6709 -4.9224 H 0 0 -5.8896 -0.0098 -0.9025 H 0 0 -5.0320 -0.9017 0.3644 H 0 0 -5.2107 -1.6049 -1.2466 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 32 > 4.05364999999999 > 126.82211 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0706 3.0265 2.4918 C 0 0 -0.6168 1.9898 1.7033 C 0 0 0.4208 1.3467 1.0503 N 0 0 1.6623 1.8541 1.3669 C 0 0 1.4029 2.9610 2.2928 C 0 0 2.8965 1.4839 0.9939 C 0 0 3.1955 0.3090 0.1483 C 0 0 2.3534 -0.6153 -0.2063 N 0 0 3.0923 -1.5348 -0.9171 C 0 0 4.4659 -1.0664 -0.9745 C 0 0 4.5844 0.0956 -0.3160 C 0 0 2.6297 -2.6815 -1.4412 C 0 0 1.2730 -3.0996 -1.3749 C 0 0 0.2743 -2.1613 -1.4732 N 0 0 -0.9532 -2.7668 -1.4820 C 0 0 -0.7590 -4.1354 -1.3642 C 0 0 0.6605 -4.3442 -1.3118 C 0 0 -2.1019 -1.9711 -1.6880 C 0 0 -2.4286 -0.9007 -0.9466 C 0 0 -1.8151 -0.3375 0.1538 N 0 0 -2.6370 0.6704 0.7977 C 0 0 2 0 0 0 -3.4869 1.1882 -0.4113 C 0 0 2 0 0 0 -3.6995 -0.1098 -1.2385 C 0 0 2 0 0 0 -1.9475 1.7336 1.6435 C 0 0 5.7608 0.9866 -0.1277 C 0 0 6.4783 0.7192 1.1870 C 0 0 5.5474 -1.8146 -1.6800 C 0 0 1.3957 -5.5691 -1.2062 C 0 0 1.0198 -6.7750 -1.6489 C 0 0 -1.8409 -5.1582 -1.3124 C 0 0 2.4752 3.8124 2.8878 C 0 0 -0.4954 4.0300 3.3909 C 0 0 -0.7111 3.8594 4.5790 O 0 0 -0.7134 5.1771 2.7085 O 0 0 -2.9811 2.5057 2.4577 C 0 0 -3.0993 1.9454 3.8577 C 0 0 -3.9412 2.7165 4.5939 O 0 0 -2.5456 0.9462 4.2911 O 0 0 -2.7774 2.3024 -1.2262 C 0 0 -3.7042 3.0442 -2.1947 C 0 0 -3.9446 2.3378 -3.5011 C 0 0 -2.7912 2.1641 -4.1909 O 0 0 -5.0431 1.9885 -3.9094 O 0 0 -3.7774 0.0954 -2.3083 H 0 0 -4.9565 -0.8619 -0.7938 C 0 0 -4.4448 1.5825 -0.0506 H 0 0 0.2885 0.5788 0.4108 H 0 0 3.7541 2.0340 1.3653 H 0 0 3.3186 -3.3618 -1.9354 H 0 0 0.4258 -1.1659 -1.5720 H 0 0 -2.7750 -2.2855 -2.4821 H 0 0 -1.0921 -0.8500 0.6436 H 0 0 -3.3053 0.1201 1.4764 H 0 0 5.4549 2.0373 -0.1790 H 0 0 6.4721 0.8541 -0.9510 H 0 0 6.8494 -0.3104 1.2320 H 0 0 5.8205 0.8803 2.0470 H 0 0 7.3372 1.3901 1.2903 H 0 0 6.5205 -1.3231 -1.5894 H 0 0 5.3218 -1.9025 -2.7479 H 0 0 5.6567 -2.8209 -1.2621 H 0 0 2.3788 -5.5133 -0.7415 H 0 0 1.6770 -7.6289 -1.5181 H 0 0 0.0813 -6.9490 -2.1604 H 0 0 -2.8019 -4.7114 -1.0372 H 0 0 -1.6185 -5.9268 -0.5657 H 0 0 -1.9599 -5.6363 -2.2897 H 0 0 3.1686 3.2033 3.4769 H 0 0 2.0760 4.5829 3.5541 H 0 0 3.0401 4.3248 2.1021 H 0 0 -1.0852 5.8796 3.2833 H 0 0 -3.9726 2.4338 1.9970 H 0 0 -2.7548 3.5721 2.4924 H 0 0 -4.0411 2.3749 5.5081 H 0 0 -1.9028 1.9005 -1.7507 H 0 0 -2.4024 3.0643 -0.5340 H 0 0 -3.2725 4.0225 -2.4407 H 0 0 -4.6729 3.2460 -1.7231 H 0 0 -2.9439 1.7164 -5.0502 H 0 0 -5.8455 -0.2398 -0.9423 H 0 0 -4.9170 -1.1478 0.2626 H 0 0 -5.0923 -1.7773 -1.3800 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 33 > 4.05856999999999 > 126.82703 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0656 2.5932 2.7842 C 0 0 -0.7399 1.5930 1.9397 C 0 0 0.2892 1.0794 1.1692 N 0 0 1.5179 1.6273 1.4660 C 0 0 1.2539 2.6274 2.5053 C 0 0 2.7453 1.3664 0.9922 C 0 0 3.0541 0.2922 0.0250 C 0 0 2.2652 -0.6834 -0.3143 N 0 0 3.0014 -1.4727 -1.1698 C 0 0 4.3126 -0.8690 -1.3290 C 0 0 4.3982 0.2479 -0.5919 C 0 0 2.5869 -2.6185 -1.7349 C 0 0 1.2885 -3.1657 -1.5538 C 0 0 0.2127 -2.3091 -1.5382 N 0 0 -0.9640 -3.0080 -1.4886 C 0 0 -0.6541 -4.3571 -1.4448 C 0 0 0.7792 -4.4539 -1.4689 C 0 0 -2.1755 -2.2905 -1.5939 C 0 0 -2.5177 -1.2697 -0.7925 C 0 0 -1.8758 -0.7208 0.3027 N 0 0 -2.7121 0.2346 1.0073 C 0 0 2 0 0 0 -3.5827 0.7804 -0.1626 C 0 0 2 0 0 0 -3.8246 -0.5059 -1.0064 C 0 0 2 0 0 0 -2.0552 1.2646 1.9179 C 0 0 5.5036 1.2325 -0.4467 C 0 0 6.3826 0.9323 0.7585 C 0 0 5.3734 -1.4564 -2.1983 C 0 0 1.5191 -5.6804 -1.4559 C 0 0 2.7674 -5.8658 -1.0082 C 0 0 -1.6243 -5.4865 -1.3985 C 0 0 2.3115 3.4885 3.1126 C 0 0 -0.6324 3.4884 3.7914 C 0 0 -0.7693 3.2119 4.9714 O 0 0 -0.9367 4.6770 3.2240 O 0 0 -3.0740 1.8382 2.9012 C 0 0 -3.6425 3.1781 2.4881 C 0 0 -4.6090 3.5555 3.3663 O 0 0 -3.3047 3.8577 1.5323 O 0 0 -2.8648 1.8566 -1.0157 C 0 0 -3.8271 2.5730 -1.9609 C 0 0 -3.1052 3.6434 -2.7329 C 0 0 -2.4809 3.1247 -3.8184 O 0 0 -3.0632 4.8236 -2.4169 O 0 0 -3.9621 -0.2668 -2.0668 H 0 0 -5.0419 -1.2941 -0.5203 C 0 0 -4.5216 1.1939 0.2254 H 0 0 0.1591 0.3667 0.4679 H 0 0 3.5941 1.9302 1.3638 H 0 0 3.2700 -3.1900 -2.3573 H 0 0 0.2787 -1.3028 -1.6161 H 0 0 -2.8658 -2.6056 -2.3726 H 0 0 -1.1084 -1.2145 0.7413 H 0 0 -3.3506 -0.3822 1.6559 H 0 0 5.1004 2.2486 -0.3709 H 0 0 6.1281 1.2365 -1.3475 H 0 0 6.8478 -0.0556 0.6715 H 0 0 5.8112 0.9566 1.6918 H 0 0 7.1830 1.6752 0.8350 H 0 0 6.3012 -0.8774 -2.1706 H 0 0 5.0406 -1.4941 -3.2409 H 0 0 5.6196 -2.4729 -1.8733 H 0 0 1.0006 -6.5664 -1.8176 H 0 0 3.2126 -6.8552 -1.0392 H 0 0 3.3680 -5.0672 -0.5891 H 0 0 -2.6443 -5.1374 -1.2097 H 0 0 -1.3619 -6.1870 -0.5991 H 0 0 -1.6216 -6.0274 -2.3502 H 0 0 3.0761 2.8742 3.5997 H 0 0 1.9127 4.1689 3.8709 H 0 0 2.7934 4.1042 2.3458 H 0 0 -1.3069 5.3100 3.8755 H 0 0 -2.6471 1.9166 3.9034 H 0 0 -3.9220 1.1497 3.0068 H 0 0 -4.9926 4.4271 3.1305 H 0 0 -2.0445 1.4126 -1.5943 H 0 0 -2.3931 2.6085 -0.3777 H 0 0 -4.6371 3.0529 -1.3992 H 0 0 -4.3033 1.8875 -2.6694 H 0 0 -1.9956 3.8115 -4.3233 H 0 0 -5.9475 -0.6834 -0.5985 H 0 0 -4.9424 -1.6178 0.5208 H 0 0 -5.1926 -2.1910 -1.1311 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 34 > 4.06126999999999 > 126.82973 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3259 3.7830 1.2800 C 0 0 -0.4746 2.6203 0.8621 C 0 0 0.4732 1.7416 0.3656 N 0 0 1.7615 2.2203 0.4585 C 0 0 1.6331 3.5659 1.0273 C 0 0 2.9424 1.6608 0.1557 C 0 0 3.1131 0.2661 -0.3051 C 0 0 2.2016 -0.6605 -0.2944 N 0 0 2.8358 -1.8067 -0.7194 C 0 0 4.2214 -1.4785 -1.0084 C 0 0 4.4458 -0.1773 -0.7742 C 0 0 2.2803 -3.0262 -0.8121 C 0 0 0.9155 -3.3051 -0.5308 C 0 0 -0.0416 -2.3822 -0.8743 N 0 0 -1.2944 -2.8696 -0.6150 C 0 0 -1.1579 -4.1344 -0.0624 C 0 0 0.2502 -4.4151 -0.0276 C 0 0 -2.4108 -2.1030 -1.0161 C 0 0 -2.6182 -0.8263 -0.6581 C 0 0 -1.9003 0.0108 0.1759 N 0 0 -2.6084 1.2474 0.4556 C 0 0 2 0 0 0 -3.4314 1.4173 -0.8561 C 0 0 2 0 0 0 -3.8312 -0.0530 -1.1749 C 0 0 2 0 0 0 -1.8188 2.4591 0.9363 C 0 0 5.6877 0.6331 -0.8987 C 0 0 5.6783 1.5094 -2.1427 C 0 0 5.1997 -2.4885 -1.5088 C 0 0 0.9312 -5.5898 0.4285 C 0 0 0.4670 -6.8451 0.4139 C 0 0 -2.2802 -5.0051 0.3861 C 0 0 2.7908 4.4775 1.2663 C 0 0 -0.1171 5.0530 1.8523 C 0 0 -0.4773 6.0230 1.2071 O 0 0 -0.0294 4.9957 3.2008 O 0 0 -2.7450 3.4690 1.6115 C 0 0 -3.2310 4.5618 0.6850 C 0 0 -4.2827 5.2108 1.2505 O 0 0 -2.7547 4.8725 -0.3952 O 0 0 -2.6129 2.0211 -2.0253 C 0 0 -3.5036 2.4351 -3.1951 C 0 0 -2.6775 3.0529 -4.2901 C 0 0 -2.4941 4.3786 -4.0748 O 0 0 -2.2073 2.4413 -5.2386 O 0 0 -3.9567 -0.2079 -2.2521 H 0 0 -5.1236 -0.4642 -0.4673 C 0 0 -4.3116 2.0451 -0.6710 H 0 0 0.2492 0.8343 -0.0130 H 0 0 3.8546 2.2282 0.3041 H 0 0 2.8948 -3.8756 -1.0990 H 0 0 0.1494 -1.4869 -1.3047 H 0 0 -3.1459 -2.6011 -1.6437 H 0 0 -1.1890 -0.3703 0.7871 H 0 0 -3.3027 0.9916 1.2687 H 0 0 6.5682 -0.0175 -0.9377 H 0 0 5.8290 1.2523 -0.0063 H 0 0 4.8492 2.2240 -2.1281 H 0 0 5.5897 0.9039 -3.0512 H 0 0 6.6107 2.0795 -2.2081 H 0 0 5.3554 -3.2758 -0.7639 H 0 0 6.1764 -2.0497 -1.7312 H 0 0 4.8386 -2.9499 -2.4342 H 0 0 1.9465 -5.4567 0.7986 H 0 0 1.0895 -7.6570 0.7765 H 0 0 -0.5126 -7.1063 0.0332 H 0 0 -3.1917 -4.4241 0.5618 H 0 0 -2.0343 -5.5093 1.3258 H 0 0 -2.5037 -5.7600 -0.3741 H 0 0 3.4923 4.0311 1.9789 H 0 0 2.4840 5.4448 1.6755 H 0 0 3.3227 4.6774 0.3302 H 0 0 -0.3066 5.8373 3.6216 H 0 0 -2.2766 3.9240 2.4865 H 0 0 -3.6299 2.9520 2.0045 H 0 0 -4.6082 5.9399 0.6806 H 0 0 -1.8531 1.3120 -2.3788 H 0 0 -2.0548 2.9004 -1.6938 H 0 0 -4.2682 3.1538 -2.8776 H 0 0 -4.0387 1.5809 -3.6227 H 0 0 -1.9449 4.7901 -4.7757 H 0 0 -5.9542 0.1726 -0.7898 H 0 0 -5.0457 -0.3901 0.6223 H 0 0 -5.3862 -1.4998 -0.7091 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 35 > 4.11036 > 126.87882 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0126 2.7484 2.6640 C 0 0 -0.6718 1.6764 1.9004 C 0 0 0.3540 1.1550 1.1306 N 0 0 1.5703 1.7577 1.3639 C 0 0 1.2947 2.8182 2.3387 C 0 0 2.7979 1.4949 0.8919 C 0 0 3.1297 0.3533 0.0120 C 0 0 2.3397 -0.6294 -0.3046 N 0 0 3.1022 -1.4848 -1.0688 C 0 0 4.4310 -0.9118 -1.2014 C 0 0 4.5011 0.2495 -0.5351 C 0 0 2.7041 -2.6621 -1.5780 C 0 0 1.3974 -3.2050 -1.4401 C 0 0 0.3133 -2.3632 -1.3794 N 0 0 -0.8524 -3.0818 -1.3552 C 0 0 -0.5264 -4.4300 -1.3610 C 0 0 0.9046 -4.5032 -1.4379 C 0 0 -2.0833 -2.3922 -1.4300 C 0 0 -2.4304 -1.3565 -0.6509 C 0 0 -1.7715 -0.7420 0.3975 N 0 0 -2.6200 0.2038 1.1009 C 0 0 2 0 0 0 -3.5627 0.6660 -0.0497 C 0 0 2 0 0 0 -3.7778 -0.6584 -0.8373 C 0 0 2 0 0 0 -1.9731 1.2982 1.9410 C 0 0 5.6192 1.2211 -0.3971 C 0 0 6.4231 0.9927 0.8746 C 0 0 5.5239 -1.5725 -1.9739 C 0 0 1.7478 -5.6587 -1.5057 C 0 0 1.4519 -6.8316 -2.0788 C 0 0 -1.5026 -5.5544 -1.3135 C 0 0 2.3300 3.7670 2.8457 C 0 0 -0.5896 3.6909 3.6209 C 0 0 -1.1308 4.7432 3.3266 O 0 0 -0.3975 3.2317 4.8786 O 0 0 -2.9795 1.8754 2.9353 C 0 0 -3.6889 3.1143 2.4354 C 0 0 -4.7854 3.3574 3.2005 O 0 0 -3.3406 3.8375 1.5156 O 0 0 -2.9390 1.7452 -0.9705 C 0 0 -3.9802 2.3775 -1.8925 C 0 0 -3.3499 3.4460 -2.7428 C 0 0 -3.3312 4.6368 -2.0954 O 0 0 -2.8892 3.2663 -3.8609 O 0 0 -3.9688 -0.4656 -1.8988 H 0 0 -4.9379 -1.4797 -0.2716 C 0 0 -4.5041 1.0472 0.3644 H 0 0 0.2337 0.3928 0.4819 H 0 0 3.6338 2.1072 1.2122 H 0 0 3.4185 -3.2743 -2.1225 H 0 0 0.3658 -1.3536 -1.4088 H 0 0 -2.7975 -2.7554 -2.1656 H 0 0 -0.9721 -1.1918 0.8260 H 0 0 -3.2036 -0.4129 1.7992 H 0 0 5.2365 2.2475 -0.4178 H 0 0 6.2934 1.1482 -1.2582 H 0 0 6.8738 -0.0057 0.8825 H 0 0 5.8013 1.0911 1.7702 H 0 0 7.2321 1.7269 0.9454 H 0 0 6.4599 -1.0079 -1.9365 H 0 0 5.2443 -1.6757 -3.0275 H 0 0 5.7341 -2.5685 -1.5698 H 0 0 2.7452 -5.5666 -1.0793 H 0 0 2.1825 -7.6342 -2.0813 H 0 0 0.5056 -7.0222 -2.5705 H 0 0 -1.1301 -6.3737 -0.6909 H 0 0 -1.6942 -5.9345 -2.3217 H 0 0 -2.4587 -5.2352 -0.8854 H 0 0 3.1251 3.2261 3.3694 H 0 0 1.9184 4.4988 3.5473 H 0 0 2.7755 4.3291 2.0181 H 0 0 -0.7597 3.8463 5.5519 H 0 0 -2.5152 2.0944 3.8989 H 0 0 -3.7466 1.1230 3.1595 H 0 0 -5.2560 4.1685 2.9126 H 0 0 -2.1250 1.3232 -1.5739 H 0 0 -2.4773 2.5403 -0.3797 H 0 0 -4.8026 2.8197 -1.3182 H 0 0 -4.4325 1.6403 -2.5640 H 0 0 -2.9102 5.3395 -2.6348 H 0 0 -5.8719 -0.9107 -0.3299 H 0 0 -4.7798 -1.7610 0.7747 H 0 0 -5.0756 -2.4035 -0.8440 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 36 > 4.19278 > 126.96124 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0347 2.6181 2.8146 C 0 0 -0.7030 1.6068 1.9795 C 0 0 0.3341 1.0695 1.2365 N 0 0 1.5583 1.6309 1.5244 C 0 0 1.2852 2.6544 2.5385 C 0 0 2.7882 1.3635 1.0613 C 0 0 3.1052 0.2686 0.1195 C 0 0 2.3128 -0.7049 -0.2186 N 0 0 3.0610 -1.5229 -1.0355 C 0 0 4.3832 -0.9369 -1.1765 C 0 0 4.4602 0.2026 -0.4737 C 0 0 2.6526 -2.6820 -1.5778 C 0 0 1.3431 -3.2154 -1.4322 C 0 0 0.2694 -2.3594 -1.4149 N 0 0 -0.9052 -3.0619 -1.3766 C 0 0 -0.5962 -4.4139 -1.3342 C 0 0 0.8362 -4.5076 -1.3887 C 0 0 -2.1202 -2.3499 -1.4866 C 0 0 -2.4665 -1.3135 -0.7076 C 0 0 -1.8284 -0.7332 0.3733 N 0 0 -2.6697 0.2390 1.0499 C 0 0 2 0 0 0 -3.5401 0.7483 -0.1366 C 0 0 2 0 0 0 -3.7784 -0.5632 -0.9405 C 0 0 2 0 0 0 -2.0219 1.2965 1.9347 C 0 0 5.5880 1.1548 -0.2848 C 0 0 5.4154 2.4198 -1.1129 C 0 0 5.4512 -1.5539 -2.0164 C 0 0 1.6714 -5.6714 -1.3992 C 0 0 1.3595 -6.8820 -1.8770 C 0 0 -1.5880 -5.5228 -1.2620 C 0 0 2.3360 3.5311 3.1343 C 0 0 -0.6033 3.5071 3.8261 C 0 0 -1.0105 4.6370 3.6152 O 0 0 -0.5637 2.8997 5.0341 O 0 0 -3.0631 1.9364 2.8519 C 0 0 -3.5662 3.2751 2.3558 C 0 0 -4.6627 3.6471 3.0671 O 0 0 -3.0715 3.9657 1.4789 O 0 0 -2.8238 1.8004 -1.0213 C 0 0 -3.7906 2.4982 -1.9762 C 0 0 -3.0650 3.5026 -2.8301 C 0 0 -2.8156 4.6423 -2.1400 O 0 0 -2.7295 3.3178 -3.9910 O 0 0 -3.9212 -0.3561 -2.0067 H 0 0 -4.9894 -1.3432 -0.4253 C 0 0 -4.4803 1.1712 0.2377 H 0 0 0.2088 0.3488 0.5426 H 0 0 3.6320 1.9408 1.4236 H 0 0 3.3524 -3.2797 -2.1558 H 0 0 0.3347 -1.3520 -1.4787 H 0 0 -2.8127 -2.6843 -2.2554 H 0 0 -1.0603 -1.2123 0.8262 H 0 0 -3.3070 -0.3603 1.7159 H 0 0 6.5379 0.6845 -0.5619 H 0 0 5.6945 1.4125 0.7745 H 0 0 4.5073 2.9647 -0.8358 H 0 0 5.3594 2.1868 -2.1816 H 0 0 6.2677 3.0893 -0.9586 H 0 0 5.7284 -2.5389 -1.6264 H 0 0 6.3603 -0.9472 -2.0489 H 0 0 5.1087 -1.6716 -3.0501 H 0 0 2.6801 -5.5557 -1.0058 H 0 0 2.0904 -7.6835 -1.8400 H 0 0 0.4017 -7.1091 -2.3279 H 0 0 -1.2563 -6.3005 -0.5672 H 0 0 -1.7340 -5.9683 -2.2508 H 0 0 -2.5607 -5.1673 -0.9065 H 0 0 3.0976 2.9309 3.6430 H 0 0 1.9292 4.2303 3.8711 H 0 0 2.8233 4.1290 2.3567 H 0 0 -0.9207 3.4741 5.7447 H 0 0 -2.6841 2.0470 3.8698 H 0 0 -3.9346 1.2754 2.9429 H 0 0 -4.9996 4.5233 2.7817 H 0 0 -2.0111 1.3398 -1.5979 H 0 0 -2.3424 2.5622 -0.4035 H 0 0 -4.5893 3.0128 -1.4296 H 0 0 -4.2809 1.7843 -2.6463 H 0 0 -2.3367 5.3021 -2.6856 H 0 0 -5.8964 -0.7345 -0.5026 H 0 0 -4.8765 -1.6495 0.6197 H 0 0 -5.1467 -2.2505 -1.0188 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 37 > 4.20156 > 126.97002 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1576 3.0791 2.3188 C 0 0 -0.8454 1.9934 1.6000 C 0 0 0.1856 1.3501 0.9367 N 0 0 1.4220 1.9080 1.1761 C 0 0 1.1680 3.0394 2.0725 C 0 0 2.6470 1.5708 0.7460 C 0 0 2.9379 0.3986 -0.1061 C 0 0 2.1137 -0.5664 -0.3862 N 0 0 2.8381 -1.4628 -1.1395 C 0 0 4.1828 -0.9378 -1.3025 C 0 0 4.2953 0.2433 -0.6771 C 0 0 2.3874 -2.6367 -1.6109 C 0 0 1.0558 -3.0995 -1.4363 C 0 0 0.0196 -2.2054 -1.5505 N 0 0 -1.1829 -2.8489 -1.4351 C 0 0 -0.9322 -4.1969 -1.2240 C 0 0 0.4955 -4.3548 -1.2432 C 0 0 -2.3662 -2.1016 -1.6240 C 0 0 -2.6948 -1.0191 -0.9011 C 0 0 -2.0465 -0.4133 0.1580 N 0 0 -2.8617 0.5865 0.8208 C 0 0 2 0 0 0 -3.8053 1.0354 -0.3374 C 0 0 2 0 0 0 -3.9970 -0.2676 -1.1601 C 0 0 2 0 0 0 -2.1692 1.6981 1.6003 C 0 0 5.4570 1.1630 -0.5384 C 0 0 5.3469 2.3704 -1.4583 C 0 0 5.2351 -1.6510 -2.0847 C 0 0 1.2840 -5.5408 -1.0879 C 0 0 0.9240 -6.7951 -1.3854 C 0 0 -1.9710 -5.2452 -1.0223 C 0 0 2.2384 3.9469 2.5821 C 0 0 -0.7172 4.1261 3.1741 C 0 0 -0.7892 4.0438 4.3906 O 0 0 -1.0955 5.2069 2.4504 O 0 0 -3.1886 2.4633 2.4406 C 0 0 -3.1973 2.0798 3.9055 C 0 0 -2.7502 0.8224 4.1330 O 0 0 -3.6201 2.8112 4.7922 O 0 0 -3.3098 2.2243 -1.1982 C 0 0 -2.0478 2.0037 -2.0358 C 0 0 -1.6132 3.2682 -2.7430 C 0 0 -0.4445 3.0845 -3.4120 O 0 0 -2.2187 4.3307 -2.7364 O 0 0 -4.1231 -0.0443 -2.2259 H 0 0 -5.2137 -1.0616 -0.6767 C 0 0 -4.7671 1.3520 0.0873 H 0 0 0.0515 0.5537 0.3337 H 0 0 3.5025 2.1619 1.0541 H 0 0 3.0641 -3.3016 -2.1406 H 0 0 0.1285 -1.2162 -1.7327 H 0 0 -3.0565 -2.4607 -2.3831 H 0 0 -1.2877 -0.8964 0.6232 H 0 0 -3.4674 0.0292 1.5504 H 0 0 5.5585 1.4931 0.5013 H 0 0 6.3912 0.6370 -0.7640 H 0 0 4.4611 2.9722 -1.2318 H 0 0 6.2262 3.0125 -1.3428 H 0 0 5.2899 2.0632 -2.5081 H 0 0 4.8956 -1.8349 -3.1097 H 0 0 5.4762 -2.6126 -1.6195 H 0 0 6.1642 -1.0784 -2.1544 H 0 0 2.2983 -5.4101 -0.7140 H 0 0 1.6252 -7.6093 -1.2322 H 0 0 -0.0438 -7.0499 -1.7986 H 0 0 -2.9330 -4.8072 -0.7362 H 0 0 -2.1224 -5.8143 -1.9447 H 0 0 -1.6813 -5.9346 -0.2230 H 0 0 2.7475 4.4459 1.7510 H 0 0 2.9795 3.3828 3.1581 H 0 0 1.8464 4.7296 3.2381 H 0 0 -0.9705 5.1343 1.4794 H 0 0 -3.0383 3.5406 2.3474 H 0 0 -4.2074 2.2888 2.0766 H 0 0 -2.7878 0.5883 5.0850 H 0 0 -4.1246 2.4999 -1.8823 H 0 0 -3.1715 3.1004 -0.5522 H 0 0 -1.2183 1.6852 -1.4025 H 0 0 -2.2282 1.2445 -2.8035 H 0 0 -0.0640 2.1829 -3.3405 H 0 0 -5.1321 -1.3386 0.3799 H 0 0 -6.1284 -0.4720 -0.8011 H 0 0 -5.3353 -1.9844 -1.2544 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 38 > 4.21005 > 126.97851 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3186 2.9392 2.2176 C 0 0 -0.9070 1.8286 1.4518 C 0 0 0.1946 1.2207 0.8738 N 0 0 1.3882 1.8213 1.2110 C 0 0 1.0211 2.9577 2.0624 C 0 0 2.6583 1.5068 0.9150 C 0 0 3.0688 0.2965 0.1711 C 0 0 2.3005 -0.7022 -0.1477 N 0 0 3.1273 -1.6300 -0.7408 C 0 0 4.4744 -1.0871 -0.7657 C 0 0 4.4896 0.1353 -0.2140 C 0 0 2.7587 -2.8433 -1.1842 C 0 0 1.4246 -3.3316 -1.1516 C 0 0 0.3882 -2.4614 -1.3843 N 0 0 -0.8058 -3.1301 -1.4031 C 0 0 -0.5523 -4.4705 -1.1533 C 0 0 0.8714 -4.5974 -1.0132 C 0 0 -1.9701 -2.4099 -1.7478 C 0 0 -2.3963 -1.3117 -1.1050 C 0 0 -1.9063 -0.6635 0.0114 N 0 0 -2.8002 0.3774 0.4892 C 0 0 2 0 0 0 -3.5037 0.8010 -0.8415 C 0 0 2 0 0 0 -3.6433 -0.5683 -1.5717 C 0 0 2 0 0 0 -2.2162 1.4938 1.3399 C 0 0 5.6121 1.0859 0.0112 C 0 0 5.6013 2.2326 -0.9891 C 0 0 5.6295 -1.8295 -1.3505 C 0 0 1.6575 -5.7695 -0.7688 C 0 0 1.3737 -7.0203 -1.1517 C 0 0 -1.5822 -5.5426 -1.0649 C 0 0 2.0097 3.9154 2.6405 C 0 0 -0.9831 3.9584 3.0265 C 0 0 -1.3464 5.0467 2.6120 O 0 0 -1.0962 3.5252 4.3019 O 0 0 -3.3348 2.2183 2.0839 C 0 0 -3.5035 1.6649 3.4814 C 0 0 -4.4240 2.3969 4.1610 O 0 0 -2.9257 0.6987 3.9564 O 0 0 -2.6810 1.7864 -1.7125 C 0 0 -2.9744 3.2545 -1.4124 C 0 0 -2.0395 4.1435 -2.1864 C 0 0 -2.5209 4.3996 -3.4271 O 0 0 -0.9697 4.5609 -1.7660 O 0 0 -3.6389 -0.4387 -2.6604 H 0 0 -4.9289 -1.2985 -1.1754 C 0 0 -4.4919 1.2346 -0.6464 H 0 0 0.1352 0.4107 0.2762 H 0 0 3.4623 2.1321 1.2873 H 0 0 3.5097 -3.5225 -1.5790 H 0 0 0.4965 -1.4722 -1.5661 H 0 0 -2.5520 -2.7928 -2.5828 H 0 0 -1.2128 -1.1107 0.5980 H 0 0 -3.5387 -0.1389 1.1201 H 0 0 6.5748 0.5683 -0.0629 H 0 0 5.5776 1.4798 1.0328 H 0 0 4.6816 2.8222 -0.9189 H 0 0 5.6902 1.8614 -2.0159 H 0 0 6.4452 2.9039 -0.8003 H 0 0 5.8119 -2.7572 -0.7976 H 0 0 6.5552 -1.2478 -1.3276 H 0 0 5.4356 -2.0810 -2.3987 H 0 0 2.6011 -5.6282 -0.2442 H 0 0 2.0597 -7.8279 -0.9165 H 0 0 0.4839 -7.2762 -1.7140 H 0 0 -1.3550 -6.2382 -0.2511 H 0 0 -1.6338 -6.1009 -2.0048 H 0 0 -2.5753 -5.1273 -0.8647 H 0 0 2.7363 3.3891 3.2683 H 0 0 1.5364 4.6773 3.2672 H 0 0 2.5485 4.4390 1.8438 H 0 0 -1.5284 4.1920 4.8771 H 0 0 -4.2907 2.0879 1.5627 H 0 0 -3.1701 3.2953 2.1225 H 0 0 -4.5590 2.0557 5.0708 H 0 0 -2.9198 1.6238 -2.7718 H 0 0 -1.6061 1.5885 -1.6200 H 0 0 -2.8510 3.5019 -0.3564 H 0 0 -4.0097 3.5087 -1.6676 H 0 0 -1.9114 4.9669 -3.9457 H 0 0 -5.8056 -0.6980 -1.4401 H 0 0 -4.9766 -1.5081 -0.1019 H 0 0 -5.0111 -2.2551 -1.7029 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 39 > 4.24789 > 127.01635 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0895 3.0570 2.5149 C 0 0 -0.7764 2.0091 1.7405 C 0 0 0.2640 1.3442 1.1155 N 0 0 1.5051 1.8499 1.4329 C 0 0 1.2446 2.9760 2.3341 C 0 0 2.7383 1.4679 1.0701 C 0 0 3.0323 0.2924 0.2224 C 0 0 2.1780 -0.6066 -0.1677 N 0 0 2.9132 -1.5321 -0.8736 C 0 0 4.2998 -1.0975 -0.8848 C 0 0 4.4275 0.0561 -0.2134 C 0 0 2.4432 -2.6621 -1.4263 C 0 0 1.0819 -3.0695 -1.4011 C 0 0 0.0864 -2.1236 -1.4536 N 0 0 -1.1425 -2.7250 -1.5137 C 0 0 -0.9522 -4.0989 -1.4743 C 0 0 0.4650 -4.3138 -1.4196 C 0 0 -2.2937 -1.9246 -1.6878 C 0 0 -2.6153 -0.8660 -0.9277 C 0 0 -1.9868 -0.3117 0.1700 N 0 0 -2.7997 0.6821 0.8457 C 0 0 2 0 0 0 -3.7109 1.1814 -0.3194 C 0 0 2 0 0 0 -3.9004 -0.0879 -1.1885 C 0 0 2 0 0 0 -2.1078 1.7582 1.6738 C 0 0 5.6303 0.8830 0.0760 C 0 0 5.7167 2.1056 -0.8257 C 0 0 5.3791 -1.8635 -1.5748 C 0 0 1.1937 -5.5464 -1.3821 C 0 0 0.8285 -6.7127 -1.9280 C 0 0 -2.0358 -5.1213 -1.4947 C 0 0 2.3166 3.8367 2.9160 C 0 0 -0.6576 4.0980 3.3686 C 0 0 -0.8544 3.9871 4.5671 O 0 0 -0.8969 5.2065 2.6315 O 0 0 -3.1364 2.5380 2.4886 C 0 0 -3.2194 2.0149 3.9057 C 0 0 -4.0337 2.8124 4.6449 O 0 0 -2.6647 1.0203 4.3485 O 0 0 -3.2044 2.4108 -1.1179 C 0 0 -1.8643 2.3186 -1.8516 C 0 0 -1.9175 1.6399 -3.1964 C 0 0 -2.8377 2.2094 -4.0112 O 0 0 -1.1844 0.7224 -3.5384 O 0 0 -4.0090 0.1695 -2.2471 H 0 0 -5.1354 -0.8838 -0.7534 C 0 0 -4.6814 1.4836 0.0974 H 0 0 0.1344 0.5648 0.4898 H 0 0 3.5962 2.0200 1.4376 H 0 0 3.1359 -3.3450 -1.9117 H 0 0 0.2408 -1.1246 -1.4922 H 0 0 -2.9796 -2.2294 -2.4749 H 0 0 -1.2535 -0.8282 0.6397 H 0 0 -3.4300 0.1154 1.5474 H 0 0 6.5427 0.2902 -0.0520 H 0 0 5.6359 1.1920 1.1270 H 0 0 4.8535 2.7660 -0.6954 H 0 0 5.7667 1.8152 -1.8808 H 0 0 6.6176 2.6823 -0.5924 H 0 0 5.5044 -2.8503 -1.1167 H 0 0 6.3466 -1.3557 -1.5291 H 0 0 5.1395 -1.9984 -2.6351 H 0 0 2.1623 -5.5300 -0.8851 H 0 0 1.4789 -7.5776 -1.8431 H 0 0 -0.0943 -6.8406 -2.4806 H 0 0 -1.8152 -5.9409 -0.8040 H 0 0 -2.1550 -5.5294 -2.5031 H 0 0 -2.9961 -4.6933 -1.1888 H 0 0 3.0029 3.2389 3.5249 H 0 0 1.9161 4.6252 3.5603 H 0 0 2.8895 4.3273 2.1219 H 0 0 -1.2690 5.9337 3.1747 H 0 0 -4.1374 2.4400 2.0549 H 0 0 -2.9237 3.6078 2.4877 H 0 0 -4.1114 2.4951 5.5699 H 0 0 -3.1382 3.2558 -0.4207 H 0 0 -3.9923 2.6902 -1.8290 H 0 0 -1.1047 1.8213 -1.2466 H 0 0 -1.4867 3.3323 -2.0368 H 0 0 -2.8538 1.7862 -4.8960 H 0 0 -6.0410 -0.2789 -0.8712 H 0 0 -5.0748 -1.1993 0.2939 H 0 0 -5.2581 -1.7840 -1.3654 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 40 > 4.66754999999999 > 127.43601 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0371 2.9629 2.3578 C 0 0 -0.7128 1.8696 1.6391 C 0 0 0.3254 1.2313 0.9820 N 0 0 1.5584 1.7911 1.2365 C 0 0 1.2893 2.9348 2.1135 C 0 0 2.7928 1.4430 0.8435 C 0 0 3.1061 0.2468 0.0331 C 0 0 2.2860 -0.7198 -0.2531 N 0 0 3.0294 -1.6370 -0.9617 C 0 0 4.3841 -1.1265 -1.0841 C 0 0 4.4832 0.0673 -0.4811 C 0 0 2.5867 -2.8144 -1.4326 C 0 0 1.2492 -3.2755 -1.2996 C 0 0 0.2220 -2.3653 -1.3967 N 0 0 -0.9913 -2.9993 -1.3791 C 0 0 -0.7580 -4.3579 -1.2428 C 0 0 0.6658 -4.5285 -1.1727 C 0 0 -2.1601 -2.2356 -1.5900 C 0 0 -2.4988 -1.1528 -0.8722 C 0 0 -1.8814 -0.5488 0.2052 N 0 0 -2.7140 0.4593 0.8355 C 0 0 2 0 0 0 -3.5913 0.9249 -0.3719 C 0 0 2 0 0 0 -3.7900 -0.3960 -1.1664 C 0 0 2 0 0 0 -2.0351 1.5678 1.6305 C 0 0 5.6482 0.9777 -0.3139 C 0 0 5.5931 2.1609 -1.2690 C 0 0 5.4611 -1.8675 -1.8042 C 0 0 1.3353 -5.7883 -1.0454 C 0 0 2.5296 -6.0131 -0.4833 C 0 0 -1.7886 -5.4325 -1.1926 C 0 0 2.3472 3.8641 2.6098 C 0 0 -0.6108 4.0113 3.1992 C 0 0 -1.0949 5.0512 2.7843 O 0 0 -0.4870 3.6669 4.5008 O 0 0 -3.0719 2.3350 2.4457 C 0 0 -3.0882 1.9781 3.9162 C 0 0 -2.6934 0.7063 4.1596 O 0 0 -3.4769 2.7397 4.7930 O 0 0 -2.9164 2.0255 -1.2271 C 0 0 -3.8297 2.5642 -2.3327 C 0 0 -3.1890 3.7114 -3.0754 C 0 0 -4.0619 4.2267 -3.9790 O 0 0 -2.0526 4.1305 -2.9156 O 0 0 -3.8894 -0.2129 -2.2408 H 0 0 -5.0240 -1.1626 -0.6836 C 0 0 -4.5523 1.3137 -0.0132 H 0 0 0.1993 0.4300 0.3835 H 0 0 3.6412 2.0382 1.1624 H 0 0 3.2783 -3.4833 -1.9376 H 0 0 0.3467 -1.3698 -1.5260 H 0 0 -2.8370 -2.5847 -2.3663 H 0 0 -1.1393 -1.0320 0.6960 H 0 0 -3.3580 -0.0856 1.5409 H 0 0 6.5855 0.4364 -0.4834 H 0 0 5.7070 1.3343 0.7203 H 0 0 4.7009 2.7733 -1.1038 H 0 0 5.5874 1.8261 -2.3119 H 0 0 6.4699 2.8008 -1.1261 H 0 0 5.6668 -2.8234 -1.3113 H 0 0 6.4004 -1.3087 -1.8405 H 0 0 5.1666 -2.0654 -2.8405 H 0 0 0.8021 -6.6633 -1.4124 H 0 0 2.9237 -7.0231 -0.4331 H 0 0 3.1325 -5.2247 -0.0479 H 0 0 -1.6121 -6.0959 -0.3396 H 0 0 -1.7582 -6.0292 -2.1100 H 0 0 -2.7979 -5.0223 -1.0882 H 0 0 3.0786 3.3245 3.2205 H 0 0 1.9403 4.6703 3.2276 H 0 0 2.8705 4.3347 1.7708 H 0 0 -0.8510 4.3550 5.0978 H 0 0 -4.0854 2.1405 2.0762 H 0 0 -2.9341 3.4119 2.3300 H 0 0 -2.7396 0.4857 5.1143 H 0 0 -1.9823 1.6553 -1.6679 H 0 0 -2.6407 2.8705 -0.5850 H 0 0 -4.7648 2.9254 -1.8903 H 0 0 -4.0586 1.7844 -3.0646 H 0 0 -3.6693 4.9724 -4.4810 H 0 0 -5.9281 -0.5625 -0.8315 H 0 0 -4.9617 -1.4221 0.3786 H 0 0 -5.1498 -2.0947 -1.2453 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 41 > 4.90785 > 127.67631 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2620 3.0729 2.2860 C 0 0 -0.9272 1.9926 1.5356 C 0 0 0.1305 1.3193 0.9502 N 0 0 1.3585 1.8722 1.2375 C 0 0 1.0740 3.0142 2.1094 C 0 0 2.5961 1.5267 0.8547 C 0 0 2.9045 0.3628 -0.0023 C 0 0 2.0837 -0.5913 -0.3281 N 0 0 2.8209 -1.4649 -1.0948 C 0 0 4.1717 -0.9423 -1.2075 C 0 0 4.2783 0.2099 -0.5306 C 0 0 2.3801 -2.6147 -1.6291 C 0 0 1.0538 -3.1059 -1.4980 C 0 0 0.0027 -2.2180 -1.5411 N 0 0 -1.1935 -2.8863 -1.5371 C 0 0 -0.9214 -4.2434 -1.4625 C 0 0 0.5058 -4.3783 -1.4186 C 0 0 -2.3966 -2.1618 -1.6945 C 0 0 -2.7385 -1.0726 -0.9877 C 0 0 -2.0789 -0.4008 0.0243 N 0 0 -2.9157 0.5819 0.6872 C 0 0 2 0 0 0 -3.9225 0.9429 -0.4486 C 0 0 2 0 0 0 -4.0921 -0.4016 -1.2049 C 0 0 2 0 0 0 -2.2550 1.7280 1.4463 C 0 0 5.4295 1.1388 -0.3738 C 0 0 6.2013 0.8808 0.9118 C 0 0 5.2467 -1.6381 -1.9735 C 0 0 1.2119 -5.6233 -1.3569 C 0 0 2.4167 -5.8401 -0.8140 C 0 0 -1.9223 -5.3473 -1.4449 C 0 0 2.1293 3.9073 2.6725 C 0 0 -0.8446 4.1135 3.1308 C 0 0 -1.1785 5.2202 2.7413 O 0 0 -0.9135 3.6765 4.4081 O 0 0 -3.3052 2.5530 2.1858 C 0 0 -3.4684 2.0805 3.6134 C 0 0 -4.2853 2.9289 4.2901 O 0 0 -2.9700 1.0819 4.1108 O 0 0 -3.5566 2.1308 -1.3772 C 0 0 -2.4796 1.9443 -2.4482 C 0 0 -1.0894 2.2547 -1.9692 C 0 0 -0.2437 1.2271 -2.2264 O 0 0 -0.7477 3.3059 -1.4465 O 0 0 -4.2974 -0.2362 -2.2688 H 0 0 -5.2336 -1.2392 -0.6177 C 0 0 -4.8806 1.2176 0.0132 H 0 0 0.0190 0.5361 0.3261 H 0 0 3.4443 2.1107 1.1945 H 0 0 3.0712 -3.2447 -2.1828 H 0 0 0.1001 -1.2149 -1.6278 H 0 0 -3.1118 -2.5626 -2.4095 H 0 0 -1.3018 -0.8537 0.4892 H 0 0 -3.4741 0.0172 1.4495 H 0 0 5.0864 2.1789 -0.4008 H 0 0 6.1152 1.0406 -1.2232 H 0 0 6.6096 -0.1354 0.9296 H 0 0 5.5684 1.0073 1.7960 H 0 0 7.0391 1.5805 0.9947 H 0 0 5.4106 -2.6468 -1.5791 H 0 0 6.2046 -1.1128 -1.9169 H 0 0 4.9768 -1.7163 -3.0319 H 0 0 0.7008 -6.4944 -1.7627 H 0 0 2.8397 -6.8398 -0.8157 H 0 0 3.0005 -5.0568 -0.3447 H 0 0 -2.9349 -4.9738 -1.2626 H 0 0 -1.6903 -6.0668 -0.6531 H 0 0 -1.9217 -5.8736 -2.4047 H 0 0 2.8287 3.3349 3.2907 H 0 0 1.7151 4.7002 3.3024 H 0 0 2.6910 4.3940 1.8683 H 0 0 -1.2864 4.3569 5.0084 H 0 0 -4.2859 2.4672 1.7078 H 0 0 -3.0686 3.6173 2.1608 H 0 0 -4.4173 2.6427 5.2191 H 0 0 -3.3388 3.0175 -0.7713 H 0 0 -4.4808 2.3746 -1.9208 H 0 0 -2.6683 2.6505 -3.2676 H 0 0 -2.5118 0.9542 -2.9090 H 0 0 0.6705 1.4219 -1.9288 H 0 0 -6.1849 -0.7033 -0.7041 H 0 0 -5.0733 -1.4723 0.4407 H 0 0 -5.3391 -2.1884 -1.1544 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 42 > 5.06650999999999 > 127.83497 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1345 2.5966 2.9300 C 0 0 -0.6041 1.6865 2.0396 C 0 0 0.3902 1.1351 1.2494 N 0 0 1.6550 1.5637 1.5891 C 0 0 1.4558 2.5407 2.6645 C 0 0 2.8659 1.2159 1.1286 C 0 0 3.1049 0.1493 0.1335 C 0 0 2.2438 -0.7439 -0.2533 N 0 0 2.9316 -1.5713 -1.1136 C 0 0 4.2937 -1.0797 -1.2239 C 0 0 4.4554 0.0060 -0.4537 C 0 0 2.4337 -2.6608 -1.7216 C 0 0 1.0863 -3.0922 -1.5919 C 0 0 0.0935 -2.1408 -1.5781 N 0 0 -1.1430 -2.7285 -1.5789 C 0 0 -0.9601 -4.1010 -1.5713 C 0 0 0.4585 -4.3295 -1.5612 C 0 0 -2.2781 -1.8961 -1.6873 C 0 0 -2.5526 -0.8906 -0.8420 C 0 0 -1.9035 -0.4632 0.3018 N 0 0 -2.6660 0.5411 1.0230 C 0 0 2 0 0 0 -3.4253 1.2272 -0.1544 C 0 0 2 0 0 0 -3.7705 0.0066 -1.0549 C 0 0 2 0 0 0 -1.9389 1.4502 2.0060 C 0 0 5.6363 0.8886 -0.2563 C 0 0 6.4616 0.4792 0.9546 C 0 0 5.3218 -1.7325 -2.0859 C 0 0 1.0818 -5.6192 -1.5671 C 0 0 2.2931 -5.9327 -1.0901 C 0 0 -2.0309 -5.1363 -1.5856 C 0 0 2.5663 3.3068 3.3036 C 0 0 -0.3800 3.5266 3.9336 C 0 0 -0.4836 3.2805 5.1238 O 0 0 -0.6752 4.7083 3.3479 O 0 0 -2.9072 2.0048 3.0497 C 0 0 -3.4845 3.3592 2.7038 C 0 0 -4.4257 3.7030 3.6225 O 0 0 -3.1708 4.0755 1.7670 O 0 0 -2.5539 2.2706 -0.9103 C 0 0 -3.3330 3.0740 -1.9579 C 0 0 -3.2548 2.4942 -3.3490 C 0 0 -4.3323 2.8763 -4.0805 O 0 0 -2.3456 1.8078 -3.7910 O 0 0 -3.8658 0.2923 -2.1051 H 0 0 -5.0716 -0.6775 -0.6283 C 0 0 -4.3308 1.7215 0.2180 H 0 0 0.2144 0.4564 0.5247 H 0 0 3.7512 1.6902 1.5383 H 0 0 3.0806 -3.2742 -2.3427 H 0 0 0.2537 -1.1429 -1.6221 H 0 0 -2.9638 -2.1034 -2.5052 H 0 0 -1.1960 -1.0430 0.7353 H 0 0 -3.3918 -0.0351 1.6136 H 0 0 5.3186 1.9324 -0.1557 H 0 0 6.2777 0.8669 -1.1448 H 0 0 6.8456 -0.5407 0.8441 H 0 0 5.8745 0.5220 1.8776 H 0 0 7.3188 1.1502 1.0701 H 0 0 6.2942 -1.2357 -2.0214 H 0 0 5.0125 -1.7143 -3.1362 H 0 0 5.4730 -2.7745 -1.7843 H 0 0 0.4954 -6.4421 -1.9718 H 0 0 2.6464 -6.9578 -1.1401 H 0 0 2.9506 -5.2056 -0.6286 H 0 0 -3.0209 -4.6979 -1.4248 H 0 0 -1.8638 -5.8742 -0.7943 H 0 0 -2.0429 -5.6556 -2.5492 H 0 0 3.2770 2.6264 3.7843 H 0 0 2.2090 3.9976 4.0732 H 0 0 3.1022 3.9026 2.5572 H 0 0 -1.0091 5.3650 3.9956 H 0 0 -2.4374 2.0558 4.0344 H 0 0 -3.7512 1.3154 3.1779 H 0 0 -4.8148 4.5831 3.4318 H 0 0 -1.6731 1.7941 -1.3564 H 0 0 -2.1634 2.9942 -0.1897 H 0 0 -2.9095 4.0834 -2.0252 H 0 0 -4.3820 3.1713 -1.6571 H 0 0 -4.2950 2.5243 -4.9953 H 0 0 -5.9108 0.0228 -0.6971 H 0 0 -5.0313 -1.0557 0.3982 H 0 0 -5.2944 -1.5275 -1.2827 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 43 > 5.15902 > 127.92748 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1992 2.6133 2.8402 C 0 0 -0.5115 1.6862 1.9434 C 0 0 0.5107 1.0956 1.2206 N 0 0 1.7636 1.5304 1.5924 C 0 0 1.5302 2.5347 2.6346 C 0 0 2.9875 1.1702 1.1790 C 0 0 3.2535 0.0896 0.2060 C 0 0 2.3993 -0.7989 -0.2069 N 0 0 3.1104 -1.6352 -1.0387 C 0 0 4.4803 -1.1564 -1.1002 C 0 0 4.6239 -0.0692 -0.3289 C 0 0 2.6294 -2.7218 -1.6644 C 0 0 1.2797 -3.1579 -1.5839 C 0 0 0.2782 -2.2145 -1.5693 N 0 0 -0.9526 -2.8130 -1.6265 C 0 0 -0.7560 -4.1842 -1.6525 C 0 0 0.6624 -4.4006 -1.6063 C 0 0 -2.1015 -1.9999 -1.7457 C 0 0 -2.3940 -0.9728 -0.9324 C 0 0 -1.7429 -0.4815 0.1834 N 0 0 -2.5396 0.5017 0.8952 C 0 0 2 0 0 0 -3.3672 1.1188 -0.2748 C 0 0 2 0 0 0 -3.6553 -0.1374 -1.1492 C 0 0 2 0 0 0 -1.8469 1.4714 1.8461 C 0 0 5.8064 0.8010 -0.0897 C 0 0 6.5774 0.3897 1.1559 C 0 0 5.5349 -1.8247 -1.9174 C 0 0 1.2978 -5.6842 -1.6324 C 0 0 2.4860 -6.0064 -1.1057 C 0 0 -1.8152 -5.2291 -1.7306 C 0 0 2.6243 3.2890 3.3153 C 0 0 -0.3410 3.5368 3.8362 C 0 0 -0.5698 3.2506 4.9997 O 0 0 -0.5021 4.7597 3.2834 O 0 0 -2.8666 2.1257 2.7764 C 0 0 -3.2882 3.5119 2.3418 C 0 0 -4.3123 3.9454 3.1233 O 0 0 -2.7966 4.1824 1.4481 O 0 0 -2.5918 2.1866 -1.0950 C 0 0 -3.5145 3.1940 -1.7839 C 0 0 -4.2473 2.6113 -2.9607 C 0 0 -5.5565 2.4124 -2.6723 O 0 0 -3.7321 2.3295 -4.0331 O 0 0 -3.7607 0.1236 -2.2067 H 0 0 -4.9201 -0.8721 -0.7004 C 0 0 -4.2915 1.5596 0.1183 H 0 0 0.3597 0.4099 0.4973 H 0 0 3.8603 1.6520 1.6062 H 0 0 3.2985 -3.3357 -2.2616 H 0 0 0.4306 -1.2146 -1.5799 H 0 0 -2.7994 -2.2549 -2.5398 H 0 0 -1.0233 -1.0357 0.6306 H 0 0 -3.2210 -0.0934 1.5209 H 0 0 5.4979 1.8492 -0.0084 H 0 0 6.4826 0.7663 -0.9516 H 0 0 6.9532 -0.6353 1.0672 H 0 0 5.9543 0.4456 2.0543 H 0 0 7.4374 1.0511 1.3014 H 0 0 5.6633 -2.8662 -1.6041 H 0 0 6.5093 -1.3379 -1.8176 H 0 0 5.2675 -1.8099 -2.9791 H 0 0 0.7410 -6.4948 -2.0991 H 0 0 2.8530 -7.0252 -1.1787 H 0 0 3.1106 -5.2927 -0.5815 H 0 0 -2.8111 -4.8111 -1.5534 H 0 0 -1.6464 -6.0075 -0.9794 H 0 0 -1.8139 -5.6951 -2.7212 H 0 0 3.3039 2.6014 3.8298 H 0 0 2.2454 3.9901 4.0650 H 0 0 3.1998 3.8711 2.5878 H 0 0 -0.8497 5.4107 3.9295 H 0 0 -2.4961 2.1628 3.8030 H 0 0 -3.7758 1.5128 2.8230 H 0 0 -4.6025 4.8489 2.8745 H 0 0 -1.9406 1.7106 -1.8389 H 0 0 -1.9281 2.7611 -0.4440 H 0 0 -2.9259 4.0377 -2.1640 H 0 0 -4.2293 3.6230 -1.0723 H 0 0 -6.0414 2.0171 -3.4278 H 0 0 -5.7924 -0.2154 -0.7848 H 0 0 -4.8573 -1.2177 0.3366 H 0 0 -5.1033 -1.7499 -1.3296 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 44 > 5.1807 > 127.94916 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2390 2.6061 2.8347 C 0 0 -0.8828 1.6114 1.9582 C 0 0 0.1819 1.0697 1.2591 N 0 0 1.3934 1.6419 1.5781 C 0 0 1.0893 2.6457 2.6021 C 0 0 2.6342 1.3977 1.1314 C 0 0 2.9761 0.3265 0.1717 C 0 0 2.2006 -0.6517 -0.1908 N 0 0 2.9671 -1.4424 -1.0170 C 0 0 4.2818 -0.8352 -1.1359 C 0 0 4.3364 0.2921 -0.4116 C 0 0 2.5804 -2.5977 -1.5818 C 0 0 1.2812 -3.1569 -1.4458 C 0 0 0.1884 -2.3245 -1.4384 N 0 0 -0.9697 -3.0546 -1.4059 C 0 0 -0.6297 -4.3988 -1.3571 C 0 0 0.8040 -4.4598 -1.4007 C 0 0 -2.2041 -2.3777 -1.5241 C 0 0 -2.5834 -1.3418 -0.7598 C 0 0 -1.9601 -0.7211 0.3065 N 0 0 -2.8249 0.2316 0.9798 C 0 0 2 0 0 0 -3.7684 0.6635 -0.1811 C 0 0 2 0 0 0 -3.9255 -0.6520 -0.9940 C 0 0 2 0 0 0 -2.2033 1.3198 1.8497 C 0 0 5.4491 1.2557 -0.1938 C 0 0 5.2683 2.5324 -1.0019 C 0 0 5.3671 -1.4238 -1.9744 C 0 0 1.6649 -5.6045 -1.3989 C 0 0 1.3889 -6.8191 -1.8889 C 0 0 -1.5957 -5.5306 -1.2871 C 0 0 2.1278 3.4868 3.2676 C 0 0 -0.8213 3.4235 3.8985 C 0 0 -1.1119 4.6036 3.7963 O 0 0 -0.9269 2.6857 5.0272 O 0 0 -3.2755 1.9942 2.7055 C 0 0 -3.6171 3.4020 2.2652 C 0 0 -4.7662 3.8068 2.8674 O 0 0 -2.9661 4.1140 1.5164 O 0 0 -3.2908 1.8354 -1.0731 C 0 0 -1.9765 1.6609 -1.8367 C 0 0 -1.6106 2.9060 -2.6084 C 0 0 -0.4054 2.7409 -3.2123 O 0 0 -2.2804 3.9236 -2.6996 O 0 0 -4.0821 -0.4378 -2.0580 H 0 0 -5.0961 -1.4977 -0.4860 C 0 0 -4.7368 0.9692 0.2371 H 0 0 0.0817 0.3619 0.5483 H 0 0 3.4652 1.9791 1.5154 H 0 0 3.2929 -3.1747 -2.1658 H 0 0 0.2313 -1.3160 -1.5040 H 0 0 -2.8897 -2.7481 -2.2828 H 0 0 -1.1757 -1.1713 0.7616 H 0 0 -3.4172 -0.3831 1.6749 H 0 0 6.4081 0.8027 -0.4681 H 0 0 5.5407 1.4970 0.8708 H 0 0 4.3511 3.0611 -0.7237 H 0 0 5.2247 2.3171 -2.0751 H 0 0 6.1109 3.2096 -0.8287 H 0 0 5.6600 -2.4068 -1.5910 H 0 0 6.2645 -0.7993 -1.9950 H 0 0 5.0341 -1.5387 -3.0115 H 0 0 2.6623 -5.4684 -0.9838 H 0 0 2.1354 -7.6055 -1.8404 H 0 0 0.4450 -7.0631 -2.3606 H 0 0 -2.5753 -5.1990 -0.9272 H 0 0 -1.2448 -6.3040 -0.5968 H 0 0 -1.7338 -5.9748 -2.2777 H 0 0 2.8670 2.8583 3.7752 H 0 0 1.7039 4.1591 4.0195 H 0 0 2.6455 4.1109 2.5315 H 0 0 -1.2935 3.2076 5.7725 H 0 0 -2.9905 2.0011 3.7598 H 0 0 -4.2050 1.4116 2.6638 H 0 0 -5.0040 4.7245 2.6157 H 0 0 -3.2291 2.7422 -0.4682 H 0 0 -4.0848 2.0388 -1.8053 H 0 0 -2.0581 0.8422 -2.5582 H 0 0 -1.1564 1.4568 -1.1459 H 0 0 -0.1429 3.5354 -3.7243 H 0 0 -6.0370 -0.9460 -0.5850 H 0 0 -4.9795 -1.7783 0.5662 H 0 0 -5.1913 -2.4216 -1.0667 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 45 > 5.21135 > 127.97981 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0056 3.0239 2.2484 C 0 0 -0.6809 1.8873 1.5980 C 0 0 0.3484 1.2573 0.9171 N 0 0 1.5785 1.8427 1.1215 C 0 0 1.3127 3.0139 1.9609 C 0 0 2.8088 1.5000 0.7118 C 0 0 3.1288 0.2829 -0.0639 C 0 0 2.3144 -0.6933 -0.3334 N 0 0 3.0648 -1.6202 -1.0226 C 0 0 4.4167 -1.1044 -1.1519 C 0 0 4.5104 0.0955 -0.5613 C 0 0 2.6312 -2.8063 -1.4797 C 0 0 1.2986 -3.2817 -1.3459 C 0 0 0.2601 -2.3810 -1.4061 N 0 0 -0.9460 -3.0289 -1.3910 C 0 0 -0.6960 -4.3882 -1.2951 C 0 0 0.7300 -4.5441 -1.2468 C 0 0 -2.1287 -2.2772 -1.5651 C 0 0 -2.4616 -1.1987 -0.8381 C 0 0 -1.8218 -0.5788 0.2177 N 0 0 -2.6604 0.4047 0.8797 C 0 0 2 0 0 0 -3.5881 0.8505 -0.2973 C 0 0 2 0 0 0 -3.7803 -0.4735 -1.0873 C 0 0 2 0 0 0 -1.9898 1.5346 1.6586 C 0 0 5.6585 1.0357 -0.4549 C 0 0 6.4037 0.8815 0.8627 C 0 0 5.5050 -1.8516 -1.8478 C 0 0 1.4144 -5.7996 -1.1637 C 0 0 2.6091 -6.0309 -0.6048 C 0 0 -1.7140 -5.4760 -1.2624 C 0 0 2.3613 4.0006 2.3566 C 0 0 -0.5785 4.1441 2.9910 C 0 0 -1.1253 5.1080 2.4801 O 0 0 -0.3870 3.9620 4.3165 O 0 0 -3.0169 2.2419 2.5340 C 0 0 -3.2519 1.4554 3.8010 C 0 0 -2.3007 1.7142 4.7300 O 0 0 -4.1706 0.6658 3.9708 O 0 0 -2.9672 1.9679 -1.1716 C 0 0 -3.9248 2.4855 -2.2493 C 0 0 -3.3306 3.6456 -3.0103 C 0 0 -4.2277 4.1204 -3.9119 O 0 0 -2.2089 4.1070 -2.8635 O 0 0 -3.9211 -0.2922 -2.1572 H 0 0 -4.9767 -1.2726 -0.5632 C 0 0 -4.5463 1.2148 0.0938 H 0 0 0.2227 0.4287 0.3574 H 0 0 3.6539 2.1186 0.9932 H 0 0 3.3303 -3.4732 -1.9772 H 0 0 0.3719 -1.3811 -1.5087 H 0 0 -2.8278 -2.6384 -2.3162 H 0 0 -1.0585 -1.0501 0.6873 H 0 0 -3.2655 -0.1664 1.5965 H 0 0 5.3161 2.0699 -0.5721 H 0 0 6.3621 0.8709 -1.2787 H 0 0 6.8147 -0.1285 0.9679 H 0 0 5.7519 1.0733 1.7211 H 0 0 7.2373 1.5899 0.9090 H 0 0 5.6681 -2.8253 -1.3737 H 0 0 6.4597 -1.3185 -1.8202 H 0 0 5.2498 -2.0132 -2.9003 H 0 0 0.8925 -6.6662 -1.5653 H 0 0 3.0144 -7.0376 -0.5905 H 0 0 3.2007 -5.2521 -0.1376 H 0 0 -2.7224 -5.0830 -1.0986 H 0 0 -1.5004 -6.1814 -0.4529 H 0 0 -1.7129 -6.0238 -2.2101 H 0 0 3.1266 3.5203 2.9752 H 0 0 1.9549 4.8366 2.9334 H 0 0 2.8440 4.4266 1.4705 H 0 0 -0.7543 4.7024 4.8449 H 0 0 -3.9777 2.3334 2.0142 H 0 0 -2.7791 3.2687 2.7976 H 0 0 -2.4424 1.1998 5.5531 H 0 0 -2.0379 1.6212 -1.6413 H 0 0 -2.6930 2.8190 -0.5370 H 0 0 -4.8544 2.8266 -1.7801 H 0 0 -4.1574 1.6999 -2.9740 H 0 0 -3.8649 4.8740 -4.4246 H 0 0 -5.8994 -0.6925 -0.6692 H 0 0 -4.8660 -1.5407 0.4929 H 0 0 -5.1030 -2.2022 -1.1286 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 46 > 5.31805 > 128.08651 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2057 3.1584 2.2565 C 0 0 -0.8714 2.0701 1.5182 C 0 0 0.1878 1.3725 0.9653 N 0 0 1.4172 1.9200 1.2564 C 0 0 1.1321 3.0829 2.1002 C 0 0 2.6561 1.5546 0.8965 C 0 0 2.9656 0.3686 0.0697 C 0 0 2.1380 -0.5812 -0.2515 N 0 0 2.8808 -1.4879 -0.9734 C 0 0 4.2426 -0.9894 -1.0660 C 0 0 4.3472 0.1868 -0.4308 C 0 0 2.4368 -2.6501 -1.4781 C 0 0 1.0971 -3.1117 -1.3754 C 0 0 0.0608 -2.2141 -1.4713 N 0 0 -1.1421 -2.8687 -1.4468 C 0 0 -0.8903 -4.2261 -1.3038 C 0 0 0.5358 -4.3777 -1.2778 C 0 0 -2.3346 -2.1359 -1.6440 C 0 0 -2.6762 -1.0267 -0.9694 C 0 0 -2.0270 -0.3429 0.0412 N 0 0 -2.8624 0.6657 0.6651 C 0 0 2 0 0 0 -3.8407 1.0154 -0.4991 C 0 0 2 0 0 0 -4.0156 -0.3427 -1.2283 C 0 0 2 0 0 0 -2.2006 1.8198 1.4112 C 0 0 5.5191 1.0813 -0.2288 C 0 0 5.4885 2.2850 -1.1593 C 0 0 5.3208 -1.7207 -1.7943 C 0 0 1.3197 -5.5714 -1.1672 C 0 0 0.9880 -6.7939 -1.5999 C 0 0 -1.9282 -5.2907 -1.2064 C 0 0 2.1883 3.9748 2.6636 C 0 0 -0.7893 4.2164 3.0785 C 0 0 -1.0893 5.3273 2.6735 O 0 0 -0.9031 3.7884 4.3556 O 0 0 -3.2544 2.6750 2.1106 C 0 0 -3.4703 2.2214 3.5374 C 0 0 -4.3187 3.0736 4.1691 O 0 0 -2.9828 1.2356 4.0700 O 0 0 -3.4374 2.1804 -1.4411 C 0 0 -2.3701 1.9534 -2.5138 C 0 0 -0.9508 2.0816 -2.0387 C 0 0 -0.6980 3.3256 -1.5640 O 0 0 -0.1101 1.1972 -2.1185 O 0 0 -4.1996 -0.2000 -2.2988 H 0 0 -5.1803 -1.1496 -0.6438 C 0 0 -4.8032 1.3143 -0.0620 H 0 0 0.0773 0.5777 0.3560 H 0 0 3.5043 2.1403 1.2329 H 0 0 3.1339 -3.3153 -1.9813 H 0 0 0.1713 -1.2158 -1.5925 H 0 0 -3.0403 -2.5462 -2.3629 H 0 0 -1.2641 -0.7949 0.5298 H 0 0 -3.4442 0.1268 1.4283 H 0 0 6.4530 0.5338 -0.3976 H 0 0 5.5678 1.4151 0.8135 H 0 0 4.6012 2.9039 -0.9919 H 0 0 5.4917 1.9724 -2.2091 H 0 0 6.3704 2.9119 -0.9925 H 0 0 5.5158 -2.6894 -1.3223 H 0 0 6.2641 -1.1677 -1.8096 H 0 0 5.0341 -1.8919 -2.8374 H 0 0 2.3036 -5.4731 -0.7112 H 0 0 1.6787 -7.6208 -1.4689 H 0 0 0.0530 -7.0065 -2.1033 H 0 0 -1.6513 -6.0420 -0.4604 H 0 0 -2.0598 -5.7833 -2.1748 H 0 0 -2.8967 -4.8795 -0.9031 H 0 0 2.8723 3.4061 3.3023 H 0 0 1.7727 4.7825 3.2734 H 0 0 2.7670 4.4413 1.8594 H 0 0 -1.2786 4.4796 4.9416 H 0 0 -4.2210 2.6048 1.6025 H 0 0 -2.9958 3.7341 2.0840 H 0 0 -4.4833 2.8013 5.0970 H 0 0 -3.1931 3.0670 -0.8454 H 0 0 -4.3538 2.4477 -1.9868 H 0 0 -2.4945 2.7070 -3.3029 H 0 0 -2.4838 0.9903 -3.0181 H 0 0 0.2337 3.4228 -1.2730 H 0 0 -6.1215 -0.6021 -0.7615 H 0 0 -5.0441 -1.3602 0.4224 H 0 0 -5.2898 -2.1094 -1.1604 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 47 > 5.39086 > 128.15932 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0356 3.0464 2.2875 C 0 0 -0.6388 1.9066 1.6418 C 0 0 0.3872 1.2862 0.9472 N 0 0 1.6149 1.8811 1.1382 C 0 0 1.3502 3.0480 1.9843 C 0 0 2.8433 1.5478 0.7155 C 0 0 3.1651 0.3290 -0.0571 C 0 0 2.3481 -0.6412 -0.3401 N 0 0 3.1037 -1.5756 -1.0132 C 0 0 4.4606 -1.0683 -1.1231 C 0 0 4.5526 0.1328 -0.5345 C 0 0 2.6724 -2.7629 -1.4692 C 0 0 1.3349 -3.2320 -1.3606 C 0 0 0.2949 -2.3354 -1.4073 N 0 0 -0.9060 -2.9913 -1.3786 C 0 0 -0.6511 -4.3520 -1.2878 C 0 0 0.7761 -4.5017 -1.2940 C 0 0 -2.0972 -2.2468 -1.5282 C 0 0 -2.4293 -1.1766 -0.7889 C 0 0 -1.7789 -0.5580 0.2606 N 0 0 -2.6168 0.4104 0.9454 C 0 0 2 0 0 0 -3.5748 0.8520 -0.2088 C 0 0 2 0 0 0 -3.7604 -0.4653 -1.0109 C 0 0 2 0 0 0 -1.9446 1.5446 1.7172 C 0 0 5.7040 1.0672 -0.4159 C 0 0 6.4330 0.9120 0.9107 C 0 0 5.5542 -1.8223 -1.8033 C 0 0 1.5616 -5.6982 -1.2387 C 0 0 1.2247 -6.9026 -1.7158 C 0 0 -1.6863 -5.4205 -1.2078 C 0 0 2.3972 4.0378 2.3774 C 0 0 -0.5360 4.1550 3.0482 C 0 0 -1.0799 5.1287 2.5535 O 0 0 -0.3480 3.9476 4.3706 O 0 0 -2.9667 2.2425 2.6064 C 0 0 -3.2015 1.4366 3.8609 C 0 0 -2.1959 1.6008 4.7538 O 0 0 -4.1668 0.7097 4.0506 O 0 0 -2.9941 1.9905 -1.0830 C 0 0 -3.9885 2.5036 -2.1292 C 0 0 -3.4392 3.6876 -2.8870 C 0 0 -4.3775 4.1690 -3.7424 O 0 0 -2.3180 4.1599 -2.7749 O 0 0 -3.9177 -0.2738 -2.0769 H 0 0 -4.9409 -1.2835 -0.4803 C 0 0 -4.5312 1.1939 0.2060 H 0 0 0.2619 0.4579 0.3868 H 0 0 3.6863 2.1732 0.9884 H 0 0 3.3788 -3.4399 -1.9427 H 0 0 0.4010 -1.3335 -1.4974 H 0 0 -2.8047 -2.6098 -2.2703 H 0 0 -1.0057 -1.0279 0.7155 H 0 0 -3.1999 -0.1726 1.6711 H 0 0 5.3687 2.1029 -0.5396 H 0 0 6.4165 0.8974 -1.2312 H 0 0 6.8337 -0.1011 1.0244 H 0 0 5.7733 1.1130 1.7609 H 0 0 7.2721 1.6132 0.9633 H 0 0 5.7037 -2.7978 -1.3285 H 0 0 6.5120 -1.2958 -1.7605 H 0 0 5.3137 -1.9810 -2.8597 H 0 0 2.5503 -5.6173 -0.7901 H 0 0 1.9163 -7.7342 -1.6256 H 0 0 0.2839 -7.0948 -2.2170 H 0 0 -2.6491 -5.0209 -0.8726 H 0 0 -1.3950 -6.1971 -0.4938 H 0 0 -1.8358 -5.8793 -2.1901 H 0 0 3.1779 3.5554 2.9747 H 0 0 1.9939 4.8604 2.9755 H 0 0 2.8599 4.4820 1.4897 H 0 0 -0.7131 4.6798 4.9116 H 0 0 -3.9272 2.3458 2.0884 H 0 0 -2.7242 3.2625 2.8902 H 0 0 -2.3383 1.0701 5.5664 H 0 0 -2.0709 1.6655 -1.5793 H 0 0 -2.7190 2.8387 -0.4450 H 0 0 -4.9129 2.8177 -1.6316 H 0 0 -4.2233 1.7242 -2.8598 H 0 0 -4.0450 4.9376 -4.2532 H 0 0 -5.8729 -0.7169 -0.5790 H 0 0 -4.8190 -1.5506 0.5749 H 0 0 -5.0583 -2.2141 -1.0462 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 48 > 5.42631 > 128.19477 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1418 2.6178 2.7863 C 0 0 -0.8160 1.6252 1.9290 C 0 0 0.2242 1.0837 1.1930 N 0 0 1.4484 1.6443 1.4809 C 0 0 1.1816 2.6412 2.5216 C 0 0 2.6734 1.3972 0.9938 C 0 0 2.9788 0.3347 0.0127 C 0 0 2.1970 -0.6511 -0.3134 N 0 0 2.9312 -1.4326 -1.1772 C 0 0 4.2314 -0.8109 -1.3596 C 0 0 4.3087 0.3167 -0.6375 C 0 0 2.5275 -2.5918 -1.7220 C 0 0 1.2388 -3.1535 -1.5183 C 0 0 0.1444 -2.3239 -1.5148 N 0 0 -1.0088 -3.0528 -1.4010 C 0 0 -0.6633 -4.3926 -1.3016 C 0 0 0.7686 -4.4538 -1.3958 C 0 0 -2.2448 -2.3767 -1.4991 C 0 0 -2.5991 -1.3335 -0.7325 C 0 0 -1.9438 -0.7142 0.3157 N 0 0 -2.7858 0.2440 1.0088 C 0 0 2 0 0 0 -3.7516 0.6836 -0.1303 C 0 0 2 0 0 0 -3.9397 -0.6317 -0.9377 C 0 0 2 0 0 0 -2.1384 1.3276 1.8656 C 0 0 5.4179 1.2952 -0.4756 C 0 0 5.1744 2.5737 -1.2643 C 0 0 5.2793 -1.3864 -2.2527 C 0 0 1.6351 -5.5940 -1.3694 C 0 0 1.3422 -6.8385 -1.7658 C 0 0 -1.6233 -5.5198 -1.1388 C 0 0 2.2494 3.4605 3.1686 C 0 0 -0.6929 3.4437 3.8609 C 0 0 -0.9792 3.0373 4.9750 O 0 0 -0.7989 4.7265 3.4465 O 0 0 -3.1820 1.9797 2.7718 C 0 0 -3.5433 3.3985 2.3873 C 0 0 -4.6017 3.8187 3.1295 O 0 0 -2.9812 4.1024 1.5632 O 0 0 -3.2806 1.8505 -1.0329 C 0 0 -1.9960 1.6547 -1.8410 C 0 0 -1.6262 2.8992 -2.6120 C 0 0 -0.4319 2.7225 -3.2340 O 0 0 -2.2856 3.9246 -2.6896 O 0 0 -4.1181 -0.4171 -1.9981 H 0 0 -5.1065 -1.4659 -0.4029 C 0 0 -4.7067 0.9998 0.3101 H 0 0 0.0991 0.3756 0.4865 H 0 0 3.5201 1.9698 1.3563 H 0 0 3.2131 -3.1666 -2.3390 H 0 0 0.1818 -1.3194 -1.6292 H 0 0 -2.9474 -2.7490 -2.2409 H 0 0 -1.1503 -1.1678 0.7512 H 0 0 -3.3660 -0.3689 1.7157 H 0 0 6.3667 0.8580 -0.8055 H 0 0 5.5645 1.5320 0.5838 H 0 0 4.2678 3.0884 -0.9307 H 0 0 5.0723 2.3639 -2.3346 H 0 0 6.0165 3.2614 -1.1351 H 0 0 5.6013 -2.3669 -1.8865 H 0 0 6.1679 -0.7524 -2.3169 H 0 0 4.8957 -1.5034 -3.2720 H 0 0 2.6523 -5.4295 -1.0173 H 0 0 2.0962 -7.6171 -1.7072 H 0 0 0.3767 -7.1167 -2.1695 H 0 0 -1.2492 -6.2519 -0.4164 H 0 0 -1.7899 -6.0197 -2.0979 H 0 0 -2.5927 -5.1699 -0.7690 H 0 0 3.0027 2.8154 3.6332 H 0 0 1.8595 4.1147 3.9539 H 0 0 2.7437 4.0994 2.4293 H 0 0 -1.1534 5.3106 4.1502 H 0 0 -2.8577 1.9508 3.8145 H 0 0 -4.1145 1.4011 2.7447 H 0 0 -4.8542 4.7414 2.9124 H 0 0 -3.1807 2.7530 -0.4266 H 0 0 -4.0942 2.0722 -1.7377 H 0 0 -2.1185 0.8453 -2.5673 H 0 0 -1.1591 1.4254 -1.1792 H 0 0 -0.1668 3.5162 -3.7457 H 0 0 -6.0440 -0.9052 -0.4805 H 0 0 -4.9686 -1.7480 0.6463 H 0 0 -5.2237 -2.3886 -0.9815 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 49 > 5.45670999999999 > 128.22517 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1497 2.6753 2.7709 C 0 0 -0.8279 1.6702 1.9311 C 0 0 0.2030 1.1468 1.1694 N 0 0 1.4248 1.7258 1.4294 C 0 0 1.1662 2.7212 2.4738 C 0 0 2.6430 1.4931 0.9189 C 0 0 2.9457 0.4269 -0.0591 C 0 0 2.1637 -0.5586 -0.3860 N 0 0 2.8958 -1.3365 -1.2552 C 0 0 4.1934 -0.7114 -1.4418 C 0 0 4.2766 0.4057 -0.7052 C 0 0 2.4936 -2.4928 -1.8068 C 0 0 1.2111 -3.0681 -1.6012 C 0 0 0.1100 -2.2488 -1.5483 N 0 0 -1.0348 -2.9921 -1.4419 C 0 0 -0.6763 -4.3316 -1.3980 C 0 0 0.7538 -4.3763 -1.5174 C 0 0 -2.2812 -2.3297 -1.4934 C 0 0 -2.6303 -1.3017 -0.7042 C 0 0 -1.9556 -0.6780 0.3288 N 0 0 -2.7962 0.2538 1.0600 C 0 0 2 0 0 0 -3.8127 0.6790 -0.0403 C 0 0 2 0 0 0 -3.9938 -0.6313 -0.8567 C 0 0 2 0 0 0 -2.1458 1.3478 1.9023 C 0 0 5.3686 1.4084 -0.5840 C 0 0 6.2798 1.1213 0.6003 C 0 0 5.2441 -1.2796 -2.3361 C 0 0 1.6298 -5.5093 -1.5462 C 0 0 1.3414 -6.7406 -1.9847 C 0 0 -1.6235 -5.4732 -1.2620 C 0 0 2.2349 3.5608 3.0928 C 0 0 -0.6883 3.4947 3.8570 C 0 0 -0.9435 3.0857 4.9776 O 0 0 -0.8220 4.7755 3.4438 O 0 0 -3.1756 1.9761 2.8403 C 0 0 -3.5716 3.3915 2.4780 C 0 0 -4.6102 3.7907 3.2588 O 0 0 -3.0491 4.1092 1.6399 O 0 0 -3.4074 1.8671 -0.9464 C 0 0 -2.1372 1.7218 -1.7866 C 0 0 -1.8323 2.9823 -2.5598 C 0 0 -0.6515 2.8495 -3.2175 O 0 0 -2.5275 3.9855 -2.6109 O 0 0 -4.2122 -0.4098 -1.9084 H 0 0 -5.1211 -1.5008 -0.2939 C 0 0 -4.7604 0.9635 0.4362 H 0 0 0.0733 0.4361 0.4664 H 0 0 3.4890 2.0780 1.2633 H 0 0 3.1798 -3.0577 -2.4325 H 0 0 0.1370 -1.2405 -1.6267 H 0 0 -3.0027 -2.7069 -2.2145 H 0 0 -1.1404 -1.1200 0.7352 H 0 0 -3.3360 -0.3783 1.7819 H 0 0 4.9509 2.4177 -0.4979 H 0 0 5.9722 1.4233 -1.4987 H 0 0 6.7613 0.1425 0.4997 H 0 0 5.7293 1.1325 1.5465 H 0 0 7.0679 1.8788 0.6609 H 0 0 6.1613 -0.6836 -2.3306 H 0 0 4.8873 -1.3239 -3.3704 H 0 0 5.5168 -2.2912 -2.0169 H 0 0 2.6506 -5.3495 -1.2027 H 0 0 2.1025 -7.5142 -1.9658 H 0 0 0.3724 -7.0122 -2.3847 H 0 0 -1.2312 -6.2281 -0.5735 H 0 0 -1.8014 -5.9386 -2.2365 H 0 0 -2.5898 -5.1465 -0.8638 H 0 0 3.0126 2.9306 3.5370 H 0 0 1.8537 4.2074 3.8885 H 0 0 2.6971 4.2088 2.3408 H 0 0 -1.1688 5.3551 4.1550 H 0 0 -2.8219 1.9448 3.8735 H 0 0 -4.0986 1.3817 2.8343 H 0 0 -4.8830 4.7111 3.0572 H 0 0 -3.3250 2.7686 -0.3365 H 0 0 -4.2459 2.0641 -1.6290 H 0 0 -2.2483 0.9115 -2.5137 H 0 0 -1.2762 1.5203 -1.1467 H 0 0 -0.4283 3.6547 -3.7313 H 0 0 -6.0744 -0.9633 -0.3343 H 0 0 -4.9415 -1.7902 0.7469 H 0 0 -5.2343 -2.4200 -0.8788 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 50 > 5.47644 > 128.2449 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1510 2.8039 2.7348 C 0 0 -0.5349 1.7942 1.9110 C 0 0 0.5006 1.1901 1.2190 N 0 0 1.7417 1.6835 1.5549 C 0 0 1.4824 2.7538 2.5231 C 0 0 2.9748 1.3230 1.1699 C 0 0 3.2743 0.1773 0.2840 C 0 0 2.4292 -0.7217 -0.1264 N 0 0 3.1721 -1.6168 -0.8632 C 0 0 4.5519 -1.1613 -0.8738 C 0 0 4.6707 -0.0331 -0.1597 C 0 0 2.7175 -2.7367 -1.4482 C 0 0 1.3662 -3.1779 -1.4293 C 0 0 0.3449 -2.2597 -1.3859 N 0 0 -0.8694 -2.8871 -1.4810 C 0 0 -0.6409 -4.2540 -1.5534 C 0 0 0.7819 -4.4332 -1.5377 C 0 0 -2.0454 -2.1104 -1.5864 C 0 0 -2.3598 -1.0673 -0.8029 C 0 0 -1.7096 -0.5035 0.2785 N 0 0 -2.5317 0.4804 0.9619 C 0 0 2 0 0 0 -3.4066 1.0090 -0.2168 C 0 0 2 0 0 0 -3.6614 -0.2963 -1.0253 C 0 0 2 0 0 0 -1.8625 1.5259 1.8466 C 0 0 5.8552 0.8293 0.0978 C 0 0 6.5260 0.5028 1.4241 C 0 0 5.6409 -1.8907 -1.5879 C 0 0 1.5417 -5.6449 -1.6159 C 0 0 1.2049 -6.7612 -2.2734 C 0 0 -1.6959 -5.3020 -1.6444 C 0 0 2.5549 3.5923 3.1362 C 0 0 -0.4138 3.7847 3.6601 C 0 0 -0.6338 3.5811 4.8425 O 0 0 -0.6081 4.9579 3.0175 O 0 0 -2.8922 2.1914 2.7579 C 0 0 -3.3830 3.5319 2.2570 C 0 0 -4.4210 3.9561 3.0249 O 0 0 -2.9280 4.1803 1.3284 O 0 0 -2.6918 2.0658 -1.1039 C 0 0 -3.6686 3.0124 -1.8050 C 0 0 -4.4846 2.3508 -2.8806 C 0 0 -3.7287 2.0771 -3.9717 O 0 0 -5.6757 2.0889 -2.7898 O 0 0 -3.8037 -0.0891 -2.0905 H 0 0 -4.8822 -1.0621 -0.5107 C 0 0 -4.3400 1.4308 0.1749 H 0 0 0.3680 0.4484 0.5497 H 0 0 3.8327 1.8575 1.5632 H 0 0 3.4203 -3.3863 -1.9638 H 0 0 0.4727 -1.2570 -1.3481 H 0 0 -2.7559 -2.4161 -2.3517 H 0 0 -0.9634 -1.0112 0.7371 H 0 0 -3.1747 -0.1101 1.6310 H 0 0 5.5688 1.8865 0.0741 H 0 0 6.5912 0.7127 -0.7060 H 0 0 6.8858 -0.5317 1.4401 H 0 0 5.8422 0.6370 2.2683 H 0 0 7.3873 1.1600 1.5818 H 0 0 6.6178 -1.4180 -1.4511 H 0 0 5.4405 -1.9249 -2.6639 H 0 0 5.7277 -2.9168 -1.2149 H 0 0 2.5096 -5.6521 -1.1175 H 0 0 1.8755 -7.6147 -2.2722 H 0 0 0.2851 -6.8563 -2.8377 H 0 0 -1.4336 -6.1776 -1.0426 H 0 0 -1.8312 -5.6144 -2.6845 H 0 0 -2.6582 -4.9340 -1.2735 H 0 0 3.2647 2.9685 3.6894 H 0 0 2.1583 4.3304 3.8398 H 0 0 3.1018 4.1418 2.3629 H 0 0 -0.9733 5.6459 3.6136 H 0 0 -2.5043 2.3028 3.7727 H 0 0 -3.7717 1.5429 2.8604 H 0 0 -4.7516 4.8334 2.7360 H 0 0 -2.0454 1.5804 -1.8454 H 0 0 -2.0291 2.6896 -0.4988 H 0 0 -3.1209 3.8440 -2.2648 H 0 0 -4.3555 3.4662 -1.0812 H 0 0 -4.2529 1.6424 -4.6776 H 0 0 -5.7831 -0.4456 -0.5967 H 0 0 -4.7767 -1.3611 0.5373 H 0 0 -5.0455 -1.9724 -1.0980 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 51 > 5.50746000000001 > 128.27592 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1653 2.6348 2.7356 C 0 0 -0.8473 1.6412 1.8883 C 0 0 0.1864 1.0942 1.1481 N 0 0 1.4140 1.6540 1.4247 C 0 0 1.1534 2.6658 2.4526 C 0 0 2.6376 1.3929 0.9411 C 0 0 2.9363 0.3101 -0.0202 C 0 0 2.1461 -0.6740 -0.3313 N 0 0 2.8718 -1.4738 -1.1855 C 0 0 4.1785 -0.8680 -1.3748 C 0 0 4.2671 0.2683 -0.6674 C 0 0 2.4538 -2.6327 -1.7208 C 0 0 1.1594 -3.1789 -1.5110 C 0 0 0.0800 -2.3266 -1.5190 N 0 0 -1.0932 -3.0285 -1.4381 C 0 0 -0.7771 -4.3739 -1.3488 C 0 0 0.6563 -4.4653 -1.3786 C 0 0 -2.3095 -2.3217 -1.5605 C 0 0 -2.6535 -1.2768 -0.7914 C 0 0 -2.0049 -0.6866 0.2778 N 0 0 -2.8333 0.2910 0.9595 C 0 0 2 0 0 0 -3.7557 0.7703 -0.1990 C 0 0 2 0 0 0 -3.9674 -0.5327 -1.0206 C 0 0 2 0 0 0 -2.1715 1.3524 1.8329 C 0 0 5.3873 1.2362 -0.5158 C 0 0 5.1635 2.5030 -1.3287 C 0 0 5.2220 -1.4672 -2.2576 C 0 0 1.4017 -5.6874 -1.3283 C 0 0 2.6512 -5.8532 -0.8762 C 0 0 -1.7421 -5.5049 -1.2570 C 0 0 2.2181 3.5130 3.0666 C 0 0 -0.7074 3.4813 3.7973 C 0 0 -1.0390 4.6472 3.6636 O 0 0 -0.7256 2.7898 4.9598 O 0 0 -3.2035 2.0040 2.7534 C 0 0 -3.6399 3.3830 2.3085 C 0 0 -4.8113 3.7140 2.9127 O 0 0 -3.0364 4.1353 1.5595 O 0 0 -3.2168 1.9265 -1.0778 C 0 0 -1.9556 1.6720 -1.8996 C 0 0 -1.5069 2.9444 -2.5672 C 0 0 -0.6332 3.6234 -1.7838 O 0 0 -1.8959 3.3353 -3.6583 O 0 0 -4.1161 -0.3053 -2.0829 H 0 0 -5.1702 -1.3344 -0.5176 C 0 0 -4.7089 1.1171 0.2221 H 0 0 0.0561 0.3744 0.4546 H 0 0 3.4876 1.9666 1.2939 H 0 0 3.1303 -3.2161 -2.3395 H 0 0 0.1412 -1.3233 -1.6322 H 0 0 -3.0028 -2.6678 -2.3234 H 0 0 -1.2301 -1.1618 0.7235 H 0 0 -3.4469 -0.3103 1.6474 H 0 0 6.3326 0.7817 -0.8321 H 0 0 5.5307 1.4900 0.5401 H 0 0 4.2619 3.0349 -1.0087 H 0 0 5.0631 2.2749 -2.3954 H 0 0 6.0134 3.1825 -1.2085 H 0 0 5.5255 -2.4502 -1.8824 H 0 0 6.1216 -0.8485 -2.3210 H 0 0 4.8422 -1.5853 -3.2781 H 0 0 0.8865 -6.5862 -1.6623 H 0 0 3.1007 -6.8411 -0.8775 H 0 0 3.2485 -5.0388 -0.4831 H 0 0 -1.4739 -6.1741 -0.4333 H 0 0 -1.7415 -6.0805 -2.1879 H 0 0 -2.7628 -5.1533 -1.0769 H 0 0 2.9765 2.8894 3.5511 H 0 0 1.8247 4.1937 3.8273 H 0 0 2.7061 4.1280 2.3033 H 0 0 -1.0628 3.3339 5.7031 H 0 0 -2.8437 2.0543 3.7831 H 0 0 -4.1040 1.3778 2.7999 H 0 0 -5.1104 4.6128 2.6581 H 0 0 -3.0592 2.8092 -0.4550 H 0 0 -4.0175 2.2136 -1.7738 H 0 0 -2.1292 0.9319 -2.6879 H 0 0 -1.1278 1.2984 -1.2935 H 0 0 -0.3434 4.4623 -2.2014 H 0 0 -6.0881 -0.7444 -0.6111 H 0 0 -5.0642 -1.6282 0.5321 H 0 0 -5.3026 -2.2491 -1.1057 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 52 > 5.53307000000001 > 128.30153 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1503 2.8176 2.6813 C 0 0 -0.8381 1.7816 1.8900 C 0 0 0.1871 1.2110 1.1560 N 0 0 1.4119 1.7996 1.3789 C 0 0 1.1615 2.8514 2.3688 C 0 0 2.6282 1.5324 0.8812 C 0 0 2.9273 0.4078 -0.0308 C 0 0 2.1244 -0.5678 -0.3371 N 0 0 2.8568 -1.4078 -1.1456 C 0 0 4.1800 -0.8324 -1.3179 C 0 0 4.2774 0.3140 -0.6296 C 0 0 2.4386 -2.5763 -1.6581 C 0 0 1.1396 -3.1220 -1.4708 C 0 0 0.0537 -2.2833 -1.3923 N 0 0 -1.1068 -3.0074 -1.3205 C 0 0 -0.7734 -4.3544 -1.3135 C 0 0 0.6553 -4.4227 -1.4285 C 0 0 -2.3454 -2.3289 -1.3710 C 0 0 -2.6810 -1.2743 -0.6119 C 0 0 -1.9982 -0.6160 0.3932 N 0 0 -2.8265 0.3539 1.0890 C 0 0 2 0 0 0 -3.8510 0.7354 -0.0201 C 0 0 2 0 0 0 -4.0443 -0.6068 -0.7774 C 0 0 2 0 0 0 -2.1611 1.4822 1.8716 C 0 0 5.4004 1.2827 -0.5126 C 0 0 6.2460 1.0342 0.7280 C 0 0 5.2412 -1.4760 -2.1467 C 0 0 1.5044 -5.5741 -1.4945 C 0 0 1.1981 -6.7692 -2.0139 C 0 0 -1.7409 -5.4833 -1.2201 C 0 0 2.2328 3.7243 2.9339 C 0 0 -0.6714 3.6745 3.7462 C 0 0 -0.9646 4.8514 3.6192 O 0 0 -0.7142 2.9777 4.9047 O 0 0 -3.1854 2.1942 2.7552 C 0 0 -3.5489 3.5839 2.2761 C 0 0 -4.6684 4.0139 2.9152 O 0 0 -2.9348 4.2649 1.4693 O 0 0 -3.4502 1.8800 -0.9810 C 0 0 -2.1808 1.7007 -1.8085 C 0 0 -1.9015 2.9435 -2.6107 C 0 0 -1.2329 3.8616 -1.8700 O 0 0 -2.2482 3.1185 -3.7699 O 0 0 -4.2746 -0.4292 -1.8348 H 0 0 -5.1662 -1.4484 -0.1638 C 0 0 -4.7938 1.0444 0.4510 H 0 0 0.0506 0.4706 0.4859 H 0 0 3.4762 2.1324 1.1930 H 0 0 3.1303 -3.1806 -2.2394 H 0 0 0.1001 -1.2740 -1.4408 H 0 0 -3.0801 -2.7205 -2.0711 H 0 0 -1.1838 -1.0467 0.8126 H 0 0 -3.3637 -0.2381 1.8459 H 0 0 5.0178 2.3094 -0.5041 H 0 0 6.0460 1.2240 -1.3962 H 0 0 6.6915 0.0337 0.7084 H 0 0 5.6556 1.1242 1.6453 H 0 0 7.0607 1.7638 0.7806 H 0 0 6.1773 -0.9102 -2.1376 H 0 0 4.9185 -1.5593 -3.1899 H 0 0 5.4697 -2.4791 -1.7706 H 0 0 2.5175 -5.4606 -1.1121 H 0 0 1.9374 -7.5638 -2.0189 H 0 0 0.2349 -6.9874 -2.4587 H 0 0 -2.6956 -5.1580 -0.7937 H 0 0 -1.3553 -6.2783 -0.5744 H 0 0 -1.9387 -5.8975 -2.2136 H 0 0 3.0035 3.1213 3.4254 H 0 0 1.8503 4.4294 3.6779 H 0 0 2.7035 4.3152 2.1412 H 0 0 -1.0350 3.5275 5.6510 H 0 0 -2.8441 2.2433 3.7916 H 0 0 -4.1157 1.6126 2.7875 H 0 0 -4.9182 4.9212 2.6380 H 0 0 -3.3780 2.8116 -0.4168 H 0 0 -4.2870 2.0413 -1.6752 H 0 0 -2.2764 0.8697 -2.5155 H 0 0 -1.3034 1.4932 -1.1923 H 0 0 -1.0569 4.6823 -2.3775 H 0 0 -6.1190 -0.9109 -0.2155 H 0 0 -4.9743 -1.6932 0.8864 H 0 0 -5.2883 -2.3918 -0.7069 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 53 > 5.79765 > 128.56611 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2016 3.1919 2.2624 C 0 0 -0.8183 2.0414 1.5821 C 0 0 0.2585 1.4114 0.9820 N 0 0 1.4648 2.0221 1.2482 C 0 0 1.1327 3.1932 2.0655 C 0 0 2.7210 1.6985 0.9071 C 0 0 3.0983 0.4787 0.1617 C 0 0 2.3179 -0.5239 -0.1117 N 0 0 3.1159 -1.4510 -0.7441 C 0 0 4.4587 -0.9043 -0.8404 C 0 0 4.4987 0.3191 -0.2925 C 0 0 2.7287 -2.6655 -1.1675 C 0 0 1.3999 -3.1592 -1.0659 C 0 0 0.3481 -2.2936 -1.2439 N 0 0 -0.8421 -2.9679 -1.2002 C 0 0 -0.5684 -4.3091 -0.9752 C 0 0 0.8596 -4.4229 -0.8676 C 0 0 -2.0304 -2.2574 -1.4798 C 0 0 -2.4272 -1.1567 -0.8218 C 0 0 -1.8627 -0.4842 0.2436 N 0 0 -2.7464 0.5218 0.8031 C 0 0 2 0 0 0 -3.6023 0.9020 -0.4483 C 0 0 2 0 0 0 -3.7340 -0.4593 -1.1863 C 0 0 2 0 0 0 -2.1276 1.6889 1.5615 C 0 0 5.6281 1.2742 -0.1288 C 0 0 5.5693 2.4103 -1.1395 C 0 0 5.5837 -1.6423 -1.4862 C 0 0 1.6585 -5.5901 -0.6410 C 0 0 1.3092 -6.6769 0.0581 C 0 0 -1.5822 -5.3983 -0.8994 C 0 0 2.1446 4.1753 2.5559 C 0 0 -0.8356 4.2639 3.0263 C 0 0 -0.9480 4.2824 4.2405 O 0 0 -1.2305 5.2463 2.1849 O 0 0 -3.2086 2.4462 2.3276 C 0 0 -3.2431 2.1401 3.8097 C 0 0 -2.7670 0.9096 4.1124 O 0 0 -3.7102 2.9028 4.6464 O 0 0 -2.9379 1.9837 -1.3343 C 0 0 -3.8285 2.4324 -2.4919 C 0 0 -3.1989 3.5872 -3.2230 C 0 0 -2.2394 3.1580 -4.0790 O 0 0 -3.4956 4.7618 -3.0597 O 0 0 -3.8082 -0.3277 -2.2703 H 0 0 -4.9550 -1.2460 -0.7028 C 0 0 -4.5855 1.2746 -0.1350 H 0 0 0.1768 0.5781 0.4206 H 0 0 3.5394 2.3354 1.2241 H 0 0 3.4619 -3.3402 -1.6010 H 0 0 0.4418 -1.3041 -1.4316 H 0 0 -2.6702 -2.6631 -2.2598 H 0 0 -1.1176 -0.9172 0.7752 H 0 0 -3.3920 -0.0122 1.5154 H 0 0 6.5873 0.7569 -0.2415 H 0 0 5.6395 1.6790 0.8890 H 0 0 4.6538 3.0007 -1.0320 H 0 0 5.6092 2.0283 -2.1653 H 0 0 6.4207 3.0840 -0.9980 H 0 0 5.8042 -2.5646 -0.9385 H 0 0 6.5046 -1.0535 -1.5208 H 0 0 5.3316 -1.9021 -2.5200 H 0 0 2.6674 -5.5874 -1.0496 H 0 0 2.0113 -7.4967 0.1724 H 0 0 0.3469 -6.7796 0.5444 H 0 0 -1.7675 -5.6722 0.1438 H 0 0 -1.2459 -6.2855 -1.4448 H 0 0 -2.5371 -5.0926 -1.3390 H 0 0 2.8772 3.6825 3.2036 H 0 0 1.6940 4.9864 3.1356 H 0 0 2.6741 4.6347 1.7146 H 0 0 -1.6470 5.9936 2.6648 H 0 0 -4.2057 2.2009 1.9436 H 0 0 -3.1085 3.5232 2.1795 H 0 0 -2.8254 0.7216 5.0734 H 0 0 -1.9759 1.6277 -1.7240 H 0 0 -2.7127 2.8694 -0.7282 H 0 0 -4.8066 2.7621 -2.1227 H 0 0 -4.0193 1.6300 -3.2113 H 0 0 -1.8146 3.9032 -4.5548 H 0 0 -5.8742 -0.6856 -0.9040 H 0 0 -4.9153 -1.4542 0.3717 H 0 0 -5.0324 -2.2066 -1.2236 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 54 > 5.82900999999998 > 128.59747 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2534 2.6790 2.8076 C 0 0 -0.9077 1.7301 1.8865 C 0 0 0.1600 1.1236 1.2493 N 0 0 1.3847 1.6111 1.6447 C 0 0 1.0878 2.6171 2.6673 C 0 0 2.6282 1.3015 1.2500 C 0 0 2.9462 0.2521 0.2584 C 0 0 2.1389 -0.6768 -0.1607 N 0 0 2.8874 -1.4577 -1.0122 C 0 0 4.2291 -0.9034 -1.0764 C 0 0 4.3163 0.1851 -0.2982 C 0 0 2.4647 -2.5635 -1.6458 C 0 0 1.1432 -3.0785 -1.5635 C 0 0 0.0790 -2.2097 -1.5469 N 0 0 -1.1037 -2.9004 -1.5712 C 0 0 -0.8083 -4.2568 -1.5705 C 0 0 0.6223 -4.3650 -1.5856 C 0 0 -2.3199 -2.1883 -1.6814 C 0 0 -2.6704 -1.1370 -0.9238 C 0 0 -2.0173 -0.5106 0.1220 N 0 0 -2.8653 0.4409 0.8159 C 0 0 2 0 0 0 -3.8427 0.8659 -0.3194 C 0 0 2 0 0 0 -4.0213 -0.4516 -1.1228 C 0 0 2 0 0 0 -2.2344 1.5120 1.7018 C 0 0 5.4638 1.0888 -0.0140 C 0 0 5.3560 2.4068 -0.7670 C 0 0 5.3066 -1.4979 -1.9210 C 0 0 1.4442 -5.5377 -1.6134 C 0 0 1.1397 -6.7203 -2.1614 C 0 0 -1.8118 -5.3582 -1.5662 C 0 0 2.1422 3.3645 3.4154 C 0 0 -0.8459 3.5355 3.8354 C 0 0 -1.2602 3.1447 4.9141 O 0 0 -0.8283 4.8242 3.4259 O 0 0 -3.3099 2.2338 2.5127 C 0 0 -3.5293 3.6765 2.1096 C 0 0 -4.6064 4.1780 2.7695 O 0 0 -2.8525 4.3334 1.3340 O 0 0 -3.4388 2.0602 -1.2198 C 0 0 -2.3339 1.9014 -2.2658 C 0 0 -0.9264 2.0174 -1.7443 C 0 0 -0.6526 3.2363 -1.2182 O 0 0 -0.0940 1.1239 -1.8326 O 0 0 -4.2180 -0.2466 -2.1813 H 0 0 -5.1728 -1.3002 -0.5745 C 0 0 -4.7988 1.1532 0.1396 H 0 0 0.0581 0.4445 0.5117 H 0 0 3.4741 1.8207 1.6868 H 0 0 3.1654 -3.1375 -2.2466 H 0 0 0.1578 -1.2014 -1.5685 H 0 0 -3.0305 -2.5585 -2.4172 H 0 0 -1.2436 -0.9829 0.5730 H 0 0 -3.4444 -0.1771 1.5205 H 0 0 6.4088 0.6070 -0.2881 H 0 0 5.5412 1.2784 1.0621 H 0 0 4.4563 2.9622 -0.4838 H 0 0 5.3273 2.2415 -1.8494 H 0 0 6.2227 3.0381 -0.5460 H 0 0 5.5469 -2.5110 -1.5817 H 0 0 6.2310 -0.9144 -1.8910 H 0 0 4.9929 -1.5460 -2.9693 H 0 0 2.4353 -5.4538 -1.1704 H 0 0 1.8584 -7.5329 -2.1298 H 0 0 0.1999 -6.9116 -2.6645 H 0 0 -1.4981 -6.1724 -0.9057 H 0 0 -1.9470 -5.7535 -2.5777 H 0 0 -2.7862 -5.0110 -1.2070 H 0 0 1.7253 4.0326 4.1747 H 0 0 2.7351 3.9800 2.7307 H 0 0 2.8136 2.6708 3.9326 H 0 0 -1.2068 5.4277 4.1002 H 0 0 -3.0864 2.1783 3.5806 H 0 0 -4.2742 1.7231 2.3957 H 0 0 -4.7689 5.1174 2.5387 H 0 0 -3.2338 2.9293 -0.5955 H 0 0 -4.3454 2.3245 -1.7832 H 0 0 -2.4438 2.6908 -3.0214 H 0 0 -2.4240 0.9639 -2.8213 H 0 0 -1.3903 3.8817 -1.2461 H 0 0 -6.1181 -0.7513 -0.6432 H 0 0 -5.0210 -1.5799 0.4734 H 0 0 -5.2849 -2.2250 -1.1509 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 55 > 5.84984 > 128.6183 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2478 2.6045 2.5856 C 0 0 -0.8788 1.5868 1.7305 C 0 0 0.1746 1.1100 0.9680 N 0 0 1.3890 1.6596 1.3183 C 0 0 1.0763 2.6691 2.3358 C 0 0 2.6402 1.3868 0.9184 C 0 0 3.0063 0.2713 0.0197 C 0 0 2.2404 -0.7263 -0.3076 N 0 0 3.0341 -1.5730 -1.0499 C 0 0 4.3535 -0.9759 -1.1625 C 0 0 4.3845 0.1995 -0.5168 C 0 0 2.6572 -2.7643 -1.5444 C 0 0 1.3378 -3.2776 -1.4232 C 0 0 0.2834 -2.4175 -1.5997 N 0 0 -0.9049 -3.0907 -1.5244 C 0 0 -0.6290 -4.4275 -1.2832 C 0 0 0.8040 -4.5458 -1.2379 C 0 0 -2.0839 -2.3587 -1.7794 C 0 0 -2.4807 -1.3192 -1.0297 C 0 0 -1.9511 -0.7875 0.1301 N 0 0 -2.8028 0.2388 0.7062 C 0 0 2 0 0 0 -3.4766 0.8150 -0.5799 C 0 0 2 0 0 0 -3.7055 -0.4914 -1.4086 C 0 0 2 0 0 0 -2.1784 1.2004 1.7071 C 0 0 5.4874 1.1808 -0.3310 C 0 0 5.3111 2.4143 -1.2048 C 0 0 5.4635 -1.6207 -1.9234 C 0 0 1.6167 -5.7069 -1.0316 C 0 0 1.3014 -6.9753 -1.3200 C 0 0 -1.6489 -5.4990 -1.1138 C 0 0 2.0917 3.5932 2.9219 C 0 0 -0.8782 3.5733 3.4811 C 0 0 -0.8249 3.5339 4.6991 O 0 0 -1.4828 4.5376 2.7528 O 0 0 -3.1848 1.5833 2.7887 C 0 0 -4.2669 2.5140 2.2968 C 0 0 -5.4933 1.9577 2.4640 O 0 0 -4.0917 3.6286 1.8292 O 0 0 -2.5995 1.7913 -1.4108 C 0 0 -2.6677 3.2479 -0.9558 C 0 0 -1.8699 4.1600 -1.8610 C 0 0 -1.9396 5.4525 -1.4471 O 0 0 -1.2316 3.8070 -2.8428 O 0 0 -3.7178 -0.2784 -2.4843 H 0 0 -5.0144 -1.1936 -1.0414 C 0 0 -4.4330 1.2972 -0.3471 H 0 0 0.0797 0.3677 0.2916 H 0 0 3.4681 1.9566 1.3265 H 0 0 3.3795 -3.3944 -2.0560 H 0 0 0.3725 -1.4285 -1.7928 H 0 0 -2.6770 -2.6567 -2.6399 H 0 0 -1.2401 -1.2853 0.6507 H 0 0 -3.5724 -0.3197 1.2575 H 0 0 6.4538 0.7224 -0.5678 H 0 0 5.5597 1.4759 0.7215 H 0 0 4.3861 2.9497 -0.9676 H 0 0 5.2855 2.1455 -2.2664 H 0 0 6.1462 3.1056 -1.0526 H 0 0 5.7396 -2.5765 -1.4659 H 0 0 6.3636 -1.0005 -1.9558 H 0 0 5.1639 -1.8042 -2.9608 H 0 0 2.6117 -5.5426 -0.6207 H 0 0 2.0163 -7.7684 -1.1247 H 0 0 0.3572 -7.2624 -1.7653 H 0 0 -1.3852 -6.1627 -0.2844 H 0 0 -1.7353 -6.0911 -2.0300 H 0 0 -2.6359 -5.0808 -0.8905 H 0 0 2.8518 3.0303 3.4735 H 0 0 1.6509 4.3125 3.6184 H 0 0 2.5869 4.1706 2.1340 H 0 0 -1.9064 5.2154 3.3214 H 0 0 -2.7401 2.0294 3.6778 H 0 0 -3.6489 0.6659 3.1763 H 0 0 -6.2092 2.5551 2.1594 H 0 0 -2.9404 1.7665 -2.4547 H 0 0 -1.5547 1.4581 -1.4335 H 0 0 -2.2584 3.3589 0.0480 H 0 0 -3.7091 3.5873 -0.9660 H 0 0 -2.4818 5.6001 -0.6426 H 0 0 -5.8674 -0.5320 -1.2260 H 0 0 -5.0475 -1.5010 0.0087 H 0 0 -5.1537 -2.0932 -1.6508 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 56 > 5.86095 > 128.62941 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0937 2.7343 2.7065 C 0 0 -0.7860 1.7096 1.9042 C 0 0 0.2339 1.1577 1.1483 N 0 0 1.4590 1.7470 1.3695 C 0 0 1.2155 2.7772 2.3835 C 0 0 2.6696 1.4974 0.8494 C 0 0 2.9585 0.3976 -0.0953 C 0 0 2.1652 -0.5888 -0.3909 N 0 0 2.8860 -1.3998 -1.2389 C 0 0 4.1901 -0.7943 -1.4465 C 0 0 4.2876 0.3431 -0.7433 C 0 0 2.4711 -2.5669 -1.7572 C 0 0 1.1849 -3.1299 -1.5369 C 0 0 0.0906 -2.3030 -1.4551 N 0 0 -1.0595 -3.0389 -1.3493 C 0 0 -0.7101 -4.3814 -1.3238 C 0 0 0.7175 -4.4352 -1.4631 C 0 0 -2.3040 -2.3715 -1.3881 C 0 0 -2.6385 -1.3245 -0.6180 C 0 0 -1.9491 -0.6743 0.3883 N 0 0 -2.7755 0.2837 1.1021 C 0 0 2 0 0 0 -3.8081 0.6763 0.0049 C 0 0 2 0 0 0 -4.0038 -0.6576 -0.7679 C 0 0 2 0 0 0 -2.1074 1.4018 1.8967 C 0 0 5.3921 1.3354 -0.6521 C 0 0 6.2990 1.0731 0.5413 C 0 0 5.2336 -1.4004 -2.3241 C 0 0 1.5808 -5.5768 -1.5221 C 0 0 1.2790 -6.7880 -2.0055 C 0 0 -1.6637 -5.5184 -1.1921 C 0 0 2.2893 3.6429 2.9552 C 0 0 -0.6092 3.5771 3.7848 C 0 0 -0.9176 4.7514 3.6701 O 0 0 -0.6280 2.8713 4.9385 O 0 0 -3.1246 2.0878 2.8086 C 0 0 -3.5111 3.4818 2.3609 C 0 0 -4.6177 3.8920 3.0347 O 0 0 -2.9226 4.1808 1.5506 O 0 0 -3.4149 1.8334 -0.9443 C 0 0 -2.1586 1.6615 -1.7933 C 0 0 -1.8796 2.9209 -2.5693 C 0 0 -2.5699 2.9390 -3.7357 O 0 0 -1.1477 3.8246 -2.1916 O 0 0 -4.2396 -0.4674 -1.8219 H 0 0 -5.1214 -1.5089 -0.1601 C 0 0 -4.7481 0.9773 0.4861 H 0 0 0.0929 0.4296 0.4658 H 0 0 3.5198 2.0941 1.1616 H 0 0 3.1517 -3.1527 -2.3697 H 0 0 0.1242 -1.2942 -1.5218 H 0 0 -3.0406 -2.7617 -2.0869 H 0 0 -1.1288 -1.1059 0.7956 H 0 0 -3.3062 -0.3211 1.8537 H 0 0 4.9875 2.3522 -0.5972 H 0 0 5.9965 1.3151 -1.5662 H 0 0 6.7656 0.0845 0.4728 H 0 0 5.7483 1.1230 1.4862 H 0 0 7.0984 1.8201 0.5782 H 0 0 5.4954 -2.4050 -1.9749 H 0 0 6.1577 -0.8151 -2.3369 H 0 0 4.8757 -1.4717 -3.3565 H 0 0 2.6010 -5.4409 -1.1665 H 0 0 2.0289 -7.5725 -2.0090 H 0 0 0.3089 -7.0302 -2.4216 H 0 0 -1.2606 -6.2957 -0.5354 H 0 0 -1.8713 -5.9555 -2.1737 H 0 0 -2.6158 -5.1944 -0.7593 H 0 0 3.0652 3.0329 3.4296 H 0 0 1.9112 4.3332 3.7150 H 0 0 2.7526 4.2495 2.1699 H 0 0 -0.9457 3.4121 5.6928 H 0 0 -2.7668 2.1224 3.8400 H 0 0 -4.0487 1.4963 2.8456 H 0 0 -4.8801 4.8025 2.7808 H 0 0 -3.3266 2.7564 -0.3680 H 0 0 -4.2625 2.0089 -1.6216 H 0 0 -2.2499 0.8314 -2.5016 H 0 0 -1.2752 1.4615 -1.1832 H 0 0 -2.4068 3.7615 -4.2446 H 0 0 -6.0759 -0.9740 -0.2037 H 0 0 -4.9258 -1.7648 0.8865 H 0 0 -5.2420 -2.4468 -0.7133 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 57 > 5.87610999999998 > 128.64457 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0896 3.0696 2.2409 C 0 0 -0.7246 1.9102 1.5912 C 0 0 0.3287 1.2951 0.9370 N 0 0 1.5396 1.9157 1.1503 C 0 0 1.2321 3.0909 1.9710 C 0 0 2.7841 1.5925 0.7691 C 0 0 3.1421 0.3636 0.0285 C 0 0 2.3369 -0.6054 -0.2918 N 0 0 3.1226 -1.5468 -0.9185 C 0 0 4.4858 -1.0449 -0.9601 C 0 0 4.5525 0.1578 -0.3716 C 0 0 2.7151 -2.7367 -1.3892 C 0 0 1.3781 -3.2193 -1.3442 C 0 0 0.3258 -2.3351 -1.3711 N 0 0 -0.8661 -3.0082 -1.4146 C 0 0 -0.5924 -4.3683 -1.3869 C 0 0 0.8354 -4.4979 -1.3605 C 0 0 -2.0696 -2.2831 -1.5657 C 0 0 -2.4344 -1.2232 -0.8272 C 0 0 -1.8108 -0.5843 0.2255 N 0 0 -2.6728 0.3759 0.8917 C 0 0 2 0 0 0 -3.6354 0.7796 -0.2733 C 0 0 2 0 0 0 -3.7835 -0.5501 -1.0607 C 0 0 2 0 0 0 -2.0276 1.5375 1.6373 C 0 0 5.7023 1.0840 -0.1884 C 0 0 6.3386 0.9407 1.1867 C 0 0 5.6122 -1.8073 -1.5752 C 0 0 1.6340 -5.6870 -1.3496 C 0 0 1.3344 -6.8590 -1.9227 C 0 0 -1.6117 -5.4551 -1.3956 C 0 0 2.2518 4.0994 2.3863 C 0 0 -0.7035 4.1475 3.0147 C 0 0 -1.2802 5.1095 2.5353 O 0 0 -0.5044 3.9297 4.3342 O 0 0 -3.0731 2.2645 2.4778 C 0 0 -2.9788 1.9696 3.9590 C 0 0 -2.5185 0.7242 4.2237 O 0 0 -3.3413 2.7504 4.8299 O 0 0 -3.0817 1.9210 -1.1609 C 0 0 -4.0796 2.3843 -2.2217 C 0 0 -3.5575 3.5973 -2.9433 C 0 0 -2.6793 3.2466 -3.9146 O 0 0 -3.8665 4.7511 -2.6829 O 0 0 -3.9434 -0.3741 -2.1290 H 0 0 -4.9422 -1.3951 -0.5239 C 0 0 -4.6021 1.1031 0.1322 H 0 0 0.2329 0.4564 0.3867 H 0 0 3.6099 2.2345 1.0551 H 0 0 3.4479 -3.4107 -1.8262 H 0 0 0.4194 -1.3287 -1.4076 H 0 0 -2.7659 -2.6596 -2.3122 H 0 0 -1.0294 -1.0301 0.6901 H 0 0 -3.2451 -0.1997 1.6338 H 0 0 5.3854 2.1206 -0.3477 H 0 0 6.4670 0.8972 -0.9511 H 0 0 6.7221 -0.0739 1.3399 H 0 0 5.6248 1.1577 1.9878 H 0 0 7.1780 1.6362 1.2877 H 0 0 5.7334 -2.7795 -1.0856 H 0 0 6.5682 -1.2833 -1.4855 H 0 0 5.4285 -1.9736 -2.6418 H 0 0 2.6007 -5.6265 -0.8528 H 0 0 2.0324 -7.6876 -1.8589 H 0 0 0.4194 -7.0256 -2.4779 H 0 0 -1.3224 -6.2706 -0.7255 H 0 0 -1.7330 -5.8537 -2.4076 H 0 0 -2.5876 -5.0921 -1.0567 H 0 0 3.0148 3.6362 3.0206 H 0 0 1.8157 4.9273 2.9531 H 0 0 2.7424 4.5340 1.5088 H 0 0 -0.8951 4.6414 4.8849 H 0 0 -4.0887 1.9802 2.1788 H 0 0 -3.0229 3.3422 2.3109 H 0 0 -2.4930 0.5409 5.1871 H 0 0 -2.1446 1.6162 -1.6433 H 0 0 -2.8357 2.7881 -0.5366 H 0 0 -5.0372 2.6549 -1.7620 H 0 0 -4.2966 1.6076 -2.9617 H 0 0 -2.3276 4.0299 -4.3889 H 0 0 -5.8891 -0.8548 -0.6282 H 0 0 -4.8142 -1.6497 0.5336 H 0 0 -5.0333 -2.3334 -1.0819 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 58 > 5.88738999999998 > 128.65585 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1366 3.0843 2.2134 C 0 0 -0.8170 1.9403 1.5812 C 0 0 0.2044 1.3117 0.8881 N 0 0 1.4348 1.9038 1.0688 C 0 0 1.1795 3.0715 1.9169 C 0 0 2.6556 1.5723 0.6230 C 0 0 2.9529 0.3735 -0.1895 C 0 0 2.1353 -0.6040 -0.4449 N 0 0 2.8617 -1.5071 -1.1891 C 0 0 4.2019 -0.9769 -1.3659 C 0 0 4.3125 0.2097 -0.7517 C 0 0 2.4164 -2.6847 -1.6560 C 0 0 1.0938 -3.1681 -1.4719 C 0 0 0.0475 -2.2759 -1.5230 N 0 0 -1.1518 -2.9327 -1.4509 C 0 0 -0.8880 -4.2876 -1.3339 C 0 0 0.5397 -4.4320 -1.3264 C 0 0 -2.3461 -2.1920 -1.5900 C 0 0 -2.6674 -1.1267 -0.8384 C 0 0 -1.9914 -0.5178 0.2015 N 0 0 -2.8079 0.4404 0.9218 C 0 0 2 0 0 0 -3.8260 0.8725 -0.1790 C 0 0 2 0 0 0 -4.0045 -0.4165 -1.0240 C 0 0 2 0 0 0 -2.1215 1.5777 1.6754 C 0 0 5.4559 1.1581 -0.6784 C 0 0 6.2738 0.9705 0.5908 C 0 0 5.2622 -1.6978 -2.1294 C 0 0 1.2376 -5.6791 -1.2306 C 0 0 2.4569 -5.8822 -0.7158 C 0 0 -1.8951 -5.3816 -1.2402 C 0 0 2.2334 4.0575 2.3008 C 0 0 -0.7043 4.2166 2.9425 C 0 0 -0.6389 4.3758 4.1499 O 0 0 -1.2657 5.0810 2.0657 O 0 0 -3.1194 2.2685 2.5978 C 0 0 -3.2203 1.5136 3.9014 C 0 0 -2.3373 1.9829 4.8154 O 0 0 -3.9799 0.5782 4.1109 O 0 0 -3.4230 2.0998 -1.0328 C 0 0 -2.1978 1.9519 -1.9313 C 0 0 -1.8426 3.2772 -2.5493 C 0 0 -1.0254 3.9903 -1.7355 O 0 0 -2.2524 3.6765 -3.6296 O 0 0 -4.1843 -0.1747 -2.0780 H 0 0 -5.1699 -1.2649 -0.5067 C 0 0 -4.7777 1.1376 0.3006 H 0 0 0.0747 0.4795 0.3346 H 0 0 3.5059 2.1915 0.8872 H 0 0 3.0958 -3.3373 -2.1979 H 0 0 0.1485 -1.2776 -1.6507 H 0 0 -3.0631 -2.5548 -2.3227 H 0 0 -1.2041 -0.9904 0.6284 H 0 0 -3.3523 -0.1545 1.6679 H 0 0 5.0990 2.1919 -0.7435 H 0 0 6.1139 1.0266 -1.5450 H 0 0 6.6972 -0.0386 0.6419 H 0 0 5.6689 1.1303 1.4891 H 0 0 7.1035 1.6844 0.6125 H 0 0 5.4500 -2.6837 -1.6909 H 0 0 6.2146 -1.1599 -2.1279 H 0 0 4.9620 -1.8316 -3.1739 H 0 0 0.7068 -6.5630 -1.5792 H 0 0 2.8719 -6.8846 -0.6838 H 0 0 3.0608 -5.0835 -0.3015 H 0 0 -2.9059 -4.9913 -1.0853 H 0 0 -1.6657 -6.0453 -0.4003 H 0 0 -1.8978 -5.9736 -2.1610 H 0 0 3.0181 3.5715 2.8900 H 0 0 1.8393 4.8806 2.9041 H 0 0 2.6894 4.5007 1.4091 H 0 0 -1.6437 5.8657 2.5171 H 0 0 -4.1212 2.2956 2.1539 H 0 0 -2.9134 3.3162 2.8019 H 0 0 -2.3879 1.4869 5.6601 H 0 0 -3.2955 2.9686 -0.3749 H 0 0 -4.2788 2.3555 -1.6731 H 0 0 -2.3829 1.2454 -2.7476 H 0 0 -1.3212 1.5832 -1.3949 H 0 0 -0.7955 4.8619 -2.1221 H 0 0 -6.1090 -0.7052 -0.5725 H 0 0 -5.0286 -1.5650 0.5373 H 0 0 -5.2867 -2.1768 -1.1022 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 59 > 6.13489999999999 > 128.90336 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0013 2.4939 2.7847 C 0 0 -0.6607 1.5653 1.8498 C 0 0 0.4039 0.9941 1.1698 N 0 0 1.6326 1.4572 1.5885 C 0 0 1.3372 2.4552 2.6206 C 0 0 2.8822 1.1230 1.2327 C 0 0 3.2238 0.0320 0.2961 C 0 0 2.4144 -0.8940 -0.1230 N 0 0 3.1860 -1.7393 -0.8890 C 0 0 4.5444 -1.2252 -0.9051 C 0 0 4.6194 -0.0986 -0.1811 C 0 0 2.7585 -2.8636 -1.4871 C 0 0 1.4108 -3.3113 -1.4506 C 0 0 0.4099 -2.3746 -1.5606 N 0 0 -0.8152 -2.9794 -1.6393 C 0 0 -0.6189 -4.3476 -1.5558 C 0 0 0.7964 -4.5551 -1.4174 C 0 0 -1.9443 -2.1685 -1.8838 C 0 0 -2.3046 -1.1285 -1.1154 C 0 0 -1.7692 -0.6384 0.0607 N 0 0 -2.6149 0.3698 0.6773 C 0 0 2 0 0 0 -3.3065 0.9828 -0.5801 C 0 0 2 0 0 0 -3.5131 -0.2705 -1.4794 C 0 0 2 0 0 0 -1.9880 1.3373 1.6799 C 0 0 5.7747 0.7892 0.1210 C 0 0 5.7380 2.0748 -0.6923 C 0 0 5.6478 -1.8947 -1.6544 C 0 0 1.4319 -5.8348 -1.3152 C 0 0 2.6059 -6.1098 -0.7329 C 0 0 -1.6734 -5.3979 -1.6159 C 0 0 2.3871 3.2311 3.3459 C 0 0 -0.5837 3.3731 3.7962 C 0 0 -0.8967 4.5377 3.6164 O 0 0 -0.6753 2.7084 4.9712 O 0 0 -3.0704 1.9780 2.5455 C 0 0 -3.7602 3.1423 1.8769 C 0 0 -2.8986 4.1405 1.5730 O 0 0 -4.9626 3.1965 1.6557 O 0 0 -2.4414 2.0561 -1.2917 C 0 0 -3.1546 2.7645 -2.4442 C 0 0 -4.2871 3.6291 -1.9572 C 0 0 -5.4883 3.0778 -2.2573 O 0 0 -4.1505 4.6821 -1.3510 O 0 0 -3.4922 -0.0119 -2.5428 H 0 0 -4.8356 -0.9783 -1.1756 C 0 0 -4.2691 1.4229 -0.2995 H 0 0 0.2949 0.3070 0.4398 H 0 0 3.7225 1.6300 1.6945 H 0 0 3.4639 -3.4915 -2.0243 H 0 0 0.5625 -1.3775 -1.6357 H 0 0 -2.5527 -2.4240 -2.7479 H 0 0 -1.0978 -1.1898 0.5806 H 0 0 -3.3699 -0.2019 1.2359 H 0 0 6.7191 0.2737 -0.0852 H 0 0 5.8042 1.0244 1.1905 H 0 0 4.8405 2.6637 -0.4779 H 0 0 5.7572 1.8626 -1.7668 H 0 0 6.6093 2.6942 -0.4561 H 0 0 5.8357 -2.8951 -1.2505 H 0 0 6.5873 -1.3378 -1.6008 H 0 0 5.3919 -1.9892 -2.7151 H 0 0 0.8873 -6.6835 -1.7250 H 0 0 2.9723 -7.1312 -0.7082 H 0 0 3.2189 -5.3539 -0.2566 H 0 0 -2.6780 -4.9675 -1.5567 H 0 0 -1.5652 -6.1003 -0.7831 H 0 0 -1.5986 -5.9563 -2.5545 H 0 0 3.0554 2.5581 3.8932 H 0 0 1.9642 3.9299 4.0738 H 0 0 2.9838 3.8210 2.6420 H 0 0 -1.0467 3.2726 5.6826 H 0 0 -2.7280 2.2982 3.5275 H 0 0 -3.8405 1.2310 2.7796 H 0 0 -3.3520 4.8979 1.1452 H 0 0 -1.5224 1.6011 -1.6816 H 0 0 -2.1233 2.8173 -0.5731 H 0 0 -3.5197 2.0616 -3.1991 H 0 0 -2.4514 3.4240 -2.9669 H 0 0 -6.2335 3.6268 -1.9324 H 0 0 -5.6796 -0.3062 -1.3638 H 0 0 -4.8986 -1.3156 -0.1358 H 0 0 -4.9628 -1.8576 -1.8163 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 60 > 6.1508 > 128.91926 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0360 2.7983 2.8326 C 0 0 -0.7752 1.8667 1.9612 C 0 0 0.2299 1.2403 1.2445 N 0 0 1.4897 1.7097 1.5440 C 0 0 1.2876 2.7254 2.5810 C 0 0 2.6965 1.3741 1.0651 C 0 0 2.9250 0.3010 0.0751 C 0 0 2.0730 -0.6184 -0.2690 N 0 0 2.7443 -1.4283 -1.1575 C 0 0 4.0860 -0.8991 -1.3301 C 0 0 4.2526 0.1917 -0.5685 C 0 0 2.2542 -2.5340 -1.7408 C 0 0 0.9337 -3.0194 -1.5448 C 0 0 -0.1002 -2.1144 -1.4727 N 0 0 -1.3071 -2.7609 -1.4303 C 0 0 -1.0580 -4.1239 -1.4381 C 0 0 0.3671 -4.2850 -1.4931 C 0 0 -2.4954 -2.0002 -1.4959 C 0 0 -2.7737 -0.9416 -0.7189 C 0 0 -2.0683 -0.3597 0.3175 N 0 0 -2.8426 0.6459 1.0249 C 0 0 2 0 0 0 -3.8137 1.1279 -0.0948 C 0 0 2 0 0 0 -4.0834 -0.1785 -0.8899 C 0 0 2 0 0 0 -2.1176 1.6887 1.8714 C 0 0 5.4176 1.1051 -0.4236 C 0 0 6.2999 0.7242 0.7562 C 0 0 5.0930 -1.5265 -2.2350 C 0 0 1.0489 -5.5438 -1.5411 C 0 0 2.2896 -5.8067 -1.1112 C 0 0 -2.0785 -5.2094 -1.4174 C 0 0 2.4042 3.4687 3.2365 C 0 0 -0.5308 3.6553 3.9094 C 0 0 -0.7123 4.8579 3.8199 O 0 0 -0.6934 2.9205 5.0333 O 0 0 -3.1143 2.4588 2.7369 C 0 0 -3.3083 3.8990 2.3120 C 0 0 -4.3711 4.4329 2.9694 O 0 0 -2.6179 4.5309 1.5273 O 0 0 -3.3381 2.2878 -1.0075 C 0 0 -1.9786 2.1902 -1.7020 C 0 0 -1.9933 1.3925 -2.9819 C 0 0 -0.7984 0.7782 -3.1730 O 0 0 -2.9217 1.3293 -3.7739 O 0 0 -4.2909 0.0357 -1.9433 H 0 0 -5.2701 -0.9586 -0.3149 C 0 0 -4.7467 1.4761 0.3691 H 0 0 0.0597 0.5542 0.5259 H 0 0 3.5816 1.8800 1.4353 H 0 0 2.8933 -3.1258 -2.3906 H 0 0 0.0109 -1.1100 -1.5200 H 0 0 -3.2385 -2.3251 -2.2207 H 0 0 -1.2996 -0.8621 0.7437 H 0 0 -3.4402 0.0703 1.7488 H 0 0 5.0779 2.1413 -0.3162 H 0 0 6.0241 1.0935 -1.3366 H 0 0 6.7054 -0.2862 0.6359 H 0 0 5.7484 0.7576 1.7012 H 0 0 7.1435 1.4175 0.8345 H 0 0 6.0545 -1.0055 -2.2117 H 0 0 4.7390 -1.5169 -3.2712 H 0 0 5.2831 -2.5641 -1.9403 H 0 0 0.4872 -6.3875 -1.9380 H 0 0 2.6881 -6.8133 -1.1896 H 0 0 2.9281 -5.0557 -0.6611 H 0 0 -3.0715 -4.8272 -1.1606 H 0 0 -1.8175 -5.9716 -0.6762 H 0 0 -2.1420 -5.6870 -2.4004 H 0 0 3.0976 2.7741 3.7222 H 0 0 2.0513 4.1633 4.0044 H 0 0 2.9590 4.0575 2.4984 H 0 0 -1.0025 3.4679 5.7865 H 0 0 -2.8266 2.4228 3.7900 H 0 0 -4.0995 1.9775 2.6902 H 0 0 -4.5125 5.3731 2.7278 H 0 0 -3.3230 3.1964 -0.4009 H 0 0 -4.1178 2.4667 -1.7597 H 0 0 -1.2179 1.7941 -1.0292 H 0 0 -1.6533 3.1993 -1.9842 H 0 0 -0.7813 0.2650 -4.0089 H 0 0 -6.1837 -0.3567 -0.3656 H 0 0 -5.1126 -1.2443 0.7306 H 0 0 -5.4470 -1.8766 -0.8858 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 61 > 6.24304999999998 > 129.01151 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0121 3.0611 2.2771 C 0 0 -0.6668 1.9523 1.5846 C 0 0 0.3628 1.3282 0.9004 N 0 0 1.5892 1.9263 1.0939 C 0 0 1.3278 3.0660 1.9788 C 0 0 2.8141 1.6104 0.6477 C 0 0 3.1302 0.4036 -0.1461 C 0 0 2.3281 -0.5917 -0.3814 N 0 0 3.0772 -1.5127 -1.0800 C 0 0 4.4099 -0.9666 -1.2650 C 0 0 4.4957 0.2434 -0.6939 C 0 0 2.6576 -2.7195 -1.4939 C 0 0 1.3375 -3.2112 -1.3091 C 0 0 0.2790 -2.3409 -1.3999 N 0 0 -0.9073 -3.0140 -1.2855 C 0 0 -0.6234 -4.3580 -1.0921 C 0 0 0.8069 -4.4816 -1.1280 C 0 0 -2.1102 -2.2976 -1.4695 C 0 0 -2.4526 -1.1967 -0.7823 C 0 0 -1.8153 -0.5310 0.2464 N 0 0 -2.6551 0.4796 0.8637 C 0 0 2 0 0 0 -3.5782 0.8744 -0.3339 C 0 0 2 0 0 0 -3.7731 -0.4854 -1.0624 C 0 0 2 0 0 0 -1.9843 1.6292 1.6079 C 0 0 5.6227 1.2129 -0.6437 C 0 0 6.4385 1.0731 0.6330 C 0 0 5.4890 -1.6958 -1.9928 C 0 0 1.6198 -5.6543 -1.0022 C 0 0 1.2942 -6.9001 -1.3671 C 0 0 -1.6359 -5.4333 -0.8992 C 0 0 2.3854 4.0052 2.4577 C 0 0 -0.5374 4.0633 3.1874 C 0 0 -0.8556 5.1960 2.8647 O 0 0 -0.6007 3.5562 4.4384 O 0 0 -3.0259 2.4048 2.4112 C 0 0 -3.3377 1.7955 3.7627 C 0 0 -2.3419 1.0169 4.2466 O 0 0 -4.3727 2.0175 4.3790 O 0 0 -2.9496 1.9427 -1.2626 C 0 0 -3.9284 2.4518 -2.3203 C 0 0 -3.2549 3.4297 -3.2447 C 0 0 -3.1014 4.6392 -2.6531 O 0 0 -2.8833 3.1719 -4.3806 O 0 0 -3.9134 -0.3507 -2.1400 H 0 0 -4.9697 -1.2594 -0.5034 C 0 0 -4.5371 1.2592 0.0345 H 0 0 0.2320 0.5253 0.3052 H 0 0 3.6589 2.2331 0.9215 H 0 0 3.3561 -3.3908 -1.9861 H 0 0 0.3619 -1.3481 -1.5744 H 0 0 -2.8068 -2.6965 -2.2034 H 0 0 -1.0424 -0.9728 0.7286 H 0 0 -3.2657 -0.0559 1.6047 H 0 0 5.2483 2.2383 -0.7390 H 0 0 6.2865 1.0676 -1.5038 H 0 0 6.8794 0.0737 0.7110 H 0 0 5.8267 1.2446 1.5246 H 0 0 7.2551 1.8024 0.6399 H 0 0 5.7020 -2.6541 -1.5068 H 0 0 6.4275 -1.1341 -2.0177 H 0 0 5.1946 -1.8881 -3.0298 H 0 0 2.6223 -5.5170 -0.5992 H 0 0 2.0070 -7.7079 -1.2347 H 0 0 0.3411 -7.1515 -1.8162 H 0 0 -1.3134 -6.1435 -0.1314 H 0 0 -1.8003 -5.9735 -1.8367 H 0 0 -2.5975 -5.0225 -0.5730 H 0 0 3.1534 3.4670 3.0229 H 0 0 1.9873 4.7834 3.1159 H 0 0 2.8630 4.5104 1.6117 H 0 0 -0.9552 4.2080 5.0798 H 0 0 -3.9692 2.4345 1.8536 H 0 0 -2.7648 3.4517 2.5550 H 0 0 -2.5598 0.6526 5.1310 H 0 0 -2.0477 1.5502 -1.7490 H 0 0 -2.6247 2.8053 -0.6697 H 0 0 -4.7949 2.9392 -1.8587 H 0 0 -4.3210 1.6375 -2.9372 H 0 0 -2.6584 5.2821 -3.2470 H 0 0 -5.8932 -0.6882 -0.6455 H 0 0 -4.8651 -1.4702 0.5662 H 0 0 -5.0898 -2.2183 -1.0195 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 62 > 6.25502 > 129.02348 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1714 3.1509 2.2208 C 0 0 -0.8339 1.9978 1.5859 C 0 0 0.2044 1.3709 0.9156 N 0 0 1.4220 1.9911 1.0864 C 0 0 1.1444 3.1611 1.9231 C 0 0 2.6492 1.6801 0.6440 C 0 0 2.9760 0.4717 -0.1426 C 0 0 2.1753 -0.5196 -0.3989 N 0 0 2.9307 -1.4308 -1.1030 C 0 0 4.2681 -0.8863 -1.2618 C 0 0 4.3495 0.3149 -0.6720 C 0 0 2.5145 -2.6285 -1.5454 C 0 0 1.1946 -3.1295 -1.3842 C 0 0 0.1299 -2.2632 -1.4454 N 0 0 -1.0513 -2.9496 -1.3576 C 0 0 -0.7567 -4.2976 -1.2134 C 0 0 0.6735 -4.4095 -1.2495 C 0 0 -2.2656 -2.2434 -1.5066 C 0 0 -2.6122 -1.1632 -0.7886 C 0 0 -1.9528 -0.5029 0.2307 N 0 0 -2.7946 0.4626 0.9128 C 0 0 2 0 0 0 -3.8106 0.8361 -0.2107 C 0 0 2 0 0 0 -3.9646 -0.4897 -1.0016 C 0 0 2 0 0 0 -2.1399 1.6327 1.6464 C 0 0 5.4774 1.2819 -0.5953 C 0 0 6.2609 1.1470 0.7020 C 0 0 5.3545 -1.6074 -1.9876 C 0 0 1.4942 -5.5800 -1.1605 C 0 0 1.1779 -6.8158 -1.5658 C 0 0 -1.7597 -5.3881 -1.0579 C 0 0 2.1832 4.1573 2.3212 C 0 0 -0.7482 4.2475 2.9942 C 0 0 -1.2539 5.2471 2.5109 O 0 0 -0.6098 3.9970 4.3151 O 0 0 -3.1780 2.3551 2.4993 C 0 0 -3.4664 1.5721 3.7574 C 0 0 -2.4293 1.6225 4.6272 O 0 0 -4.5030 0.9584 3.9702 O 0 0 -3.4200 2.0316 -1.1152 C 0 0 -2.1755 1.8700 -1.9913 C 0 0 -1.8635 3.1337 -2.7558 C 0 0 -0.7000 2.9873 -3.4408 O 0 0 -2.5411 4.1499 -2.7806 O 0 0 -4.1501 -0.2947 -2.0643 H 0 0 -5.1129 -1.3399 -0.4497 C 0 0 -4.7699 1.1061 0.2507 H 0 0 0.0888 0.5388 0.3589 H 0 0 3.4848 2.3228 0.8984 H 0 0 3.2194 -3.2883 -2.0447 H 0 0 0.2063 -1.2636 -1.5805 H 0 0 -2.9756 -2.6451 -2.2258 H 0 0 -1.1593 -0.9451 0.6780 H 0 0 -3.3344 -0.1203 1.6722 H 0 0 5.1075 2.3075 -0.7038 H 0 0 6.1626 1.1337 -1.4377 H 0 0 6.6949 0.1460 0.7986 H 0 0 5.6291 1.3285 1.5773 H 0 0 7.0808 1.8722 0.7233 H 0 0 5.5504 -2.5793 -1.5224 H 0 0 6.2978 -1.0538 -1.9815 H 0 0 5.0765 -1.7708 -3.0341 H 0 0 2.4935 -5.4497 -0.7484 H 0 0 1.8959 -7.6223 -1.4562 H 0 0 0.2282 -7.0593 -2.0261 H 0 0 -2.7251 -4.9987 -0.7181 H 0 0 -1.4302 -6.1213 -0.3152 H 0 0 -1.9195 -5.8975 -2.0132 H 0 0 2.9690 3.6776 2.9142 H 0 0 1.7735 4.9717 2.9262 H 0 0 2.6408 4.6117 1.4361 H 0 0 -0.9797 4.7195 4.8659 H 0 0 -4.1196 2.4668 1.9500 H 0 0 -2.9289 3.3743 2.7798 H 0 0 -2.6116 1.1099 5.4434 H 0 0 -3.3141 2.9307 -0.4954 H 0 0 -4.2736 2.2395 -1.7755 H 0 0 -2.3247 1.0719 -2.7252 H 0 0 -1.3022 1.6363 -1.3799 H 0 0 -0.4732 3.7942 -3.9504 H 0 0 -6.0632 -0.8028 -0.5394 H 0 0 -4.9676 -1.5934 0.6060 H 0 0 -5.2102 -2.2779 -1.0069 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 63 > 6.28613999999999 > 129.0546 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0981 2.9373 2.5915 C 0 0 -0.6315 1.9556 1.7726 C 0 0 0.3775 1.2976 1.0900 N 0 0 1.6391 1.7452 1.4176 C 0 0 1.4264 2.8250 2.3864 C 0 0 2.8567 1.3492 1.0173 C 0 0 3.1075 0.2134 0.1056 C 0 0 2.2425 -0.6916 -0.2427 N 0 0 2.9375 -1.5826 -1.0298 C 0 0 4.3107 -1.1215 -1.1346 C 0 0 4.4686 0.0172 -0.4436 C 0 0 2.4345 -2.7005 -1.5790 C 0 0 1.0747 -3.0932 -1.4584 C 0 0 0.1044 -2.1223 -1.5498 N 0 0 -1.1443 -2.6821 -1.5363 C 0 0 -0.9937 -4.0535 -1.4169 C 0 0 0.4182 -4.3108 -1.3496 C 0 0 -2.2593 -1.8395 -1.7338 C 0 0 -2.5480 -0.7819 -0.9591 C 0 0 -1.9259 -0.2886 0.1711 N 0 0 -2.7020 0.7466 0.8301 C 0 0 2 0 0 0 -3.4869 1.3444 -0.3831 C 0 0 2 0 0 0 -3.7720 0.0819 -1.2408 C 0 0 2 0 0 0 -1.9707 1.7504 1.7125 C 0 0 5.6709 0.8681 -0.2325 C 0 0 5.6364 2.1300 -1.0822 C 0 0 5.3431 -1.8460 -1.9322 C 0 0 1.0109 -5.6100 -1.2352 C 0 0 2.2015 -5.9105 -0.7013 C 0 0 -2.0880 -5.0633 -1.3771 C 0 0 2.5333 3.6150 3.0024 C 0 0 -0.4242 3.9451 3.5112 C 0 0 -0.5679 3.7851 4.7117 O 0 0 -0.6783 5.0876 2.8338 O 0 0 -2.9746 2.5320 2.5554 C 0 0 -3.0921 2.0490 3.9853 C 0 0 -2.7474 0.7496 4.1420 O 0 0 -3.5123 2.7459 4.9005 O 0 0 -2.6750 2.4330 -1.1351 C 0 0 -3.3912 3.0169 -2.3577 C 0 0 -2.9795 2.3793 -3.6638 C 0 0 -3.8434 2.7364 -4.6487 O 0 0 -2.0046 1.6657 -3.8455 O 0 0 -3.8496 0.3187 -2.3042 H 0 0 -5.0677 -0.6135 -0.8116 C 0 0 -4.4249 1.8006 -0.0427 H 0 0 0.2114 0.5604 0.4226 H 0 0 3.7365 1.8531 1.4024 H 0 0 3.0842 -3.3672 -2.1392 H 0 0 0.2890 -1.1346 -1.6667 H 0 0 -2.9298 -2.0965 -2.5502 H 0 0 -1.2304 -0.8466 0.6507 H 0 0 -3.4144 0.2171 1.4789 H 0 0 6.5826 0.3106 -0.4741 H 0 0 5.7685 1.1321 0.8262 H 0 0 4.7749 2.7591 -0.8367 H 0 0 5.5868 1.8866 -2.1492 H 0 0 6.5419 2.7218 -0.9144 H 0 0 5.5165 -2.8460 -1.5209 H 0 0 6.3044 -1.3250 -1.9435 H 0 0 5.0224 -1.9477 -2.9746 H 0 0 0.4157 -6.4501 -1.5884 H 0 0 2.5307 -6.9440 -0.6585 H 0 0 2.8642 -5.1631 -0.2814 H 0 0 -3.0715 -4.5920 -1.2843 H 0 0 -1.9611 -5.7343 -0.5214 H 0 0 -2.0844 -5.6624 -2.2932 H 0 0 3.2073 2.9601 3.5648 H 0 0 2.1672 4.3759 3.6982 H 0 0 3.1122 4.1332 2.2308 H 0 0 -1.0175 5.7951 3.4227 H 0 0 -3.9810 2.4629 2.1262 H 0 0 -2.7403 3.5984 2.5499 H 0 0 -2.8572 0.4514 5.0701 H 0 0 -1.6789 2.0610 -1.4016 H 0 0 -2.5145 3.2668 -0.4401 H 0 0 -3.1350 4.0798 -2.4429 H 0 0 -4.4771 2.9352 -2.2390 H 0 0 -3.5917 2.3455 -5.5125 H 0 0 -5.9218 0.0612 -0.9344 H 0 0 -5.0412 -0.9367 0.2344 H 0 0 -5.2552 -1.5005 -1.4265 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 64 > 6.29032999999998 > 129.05879 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1215 2.7092 2.7256 C 0 0 -0.5803 1.6604 1.9646 C 0 0 0.4172 1.1348 1.1585 N 0 0 1.6475 1.7217 1.3582 C 0 0 1.4175 2.7699 2.3566 C 0 0 2.8589 1.4549 0.8482 C 0 0 3.1648 0.3189 -0.0468 C 0 0 2.3573 -0.6482 -0.3654 N 0 0 3.0997 -1.5066 -1.1459 C 0 0 4.4352 -0.9520 -1.2863 C 0 0 4.5293 0.2009 -0.6085 C 0 0 2.6774 -2.6723 -1.6619 C 0 0 1.3637 -3.1951 -1.5132 C 0 0 0.2962 -2.3359 -1.4113 N 0 0 -0.8814 -3.0337 -1.3822 C 0 0 -0.5801 -4.3871 -1.4292 C 0 0 0.8482 -4.4846 -1.5296 C 0 0 -2.1004 -2.3210 -1.4175 C 0 0 -2.4220 -1.3012 -0.6067 C 0 0 -1.7447 -0.7181 0.4477 N 0 0 -2.5703 0.2247 1.1850 C 0 0 2 0 0 0 -3.5364 0.7106 0.0609 C 0 0 2 0 0 0 -3.7654 -0.5907 -0.7578 C 0 0 2 0 0 0 -1.8880 1.3025 2.0270 C 0 0 5.6638 1.1536 -0.4702 C 0 0 6.4711 0.9038 0.7954 C 0 0 5.5108 -1.6193 -2.0772 C 0 0 1.6707 -5.6526 -1.6328 C 0 0 1.3452 -6.8141 -2.2131 C 0 0 -1.5757 -5.4948 -1.3966 C 0 0 2.4850 3.6889 2.8533 C 0 0 -0.3849 3.6232 3.7472 C 0 0 -0.8502 4.7291 3.5301 O 0 0 -0.2108 3.0716 4.9703 O 0 0 -2.8728 1.8901 3.0359 C 0 0 -3.7893 2.9399 2.4538 C 0 0 -3.1074 3.9767 1.9153 O 0 0 -5.0112 2.8815 2.4893 O 0 0 -2.9359 1.8272 -0.8295 C 0 0 -3.9855 2.4608 -1.7477 C 0 0 -3.4093 3.5979 -2.5549 C 0 0 -4.3863 4.1882 -3.2903 O 0 0 -2.2406 3.9532 -2.5701 O 0 0 -3.9688 -0.3709 -1.8112 H 0 0 -4.9231 -1.4217 -0.1985 C 0 0 -4.4762 1.0687 0.4961 H 0 0 0.2663 0.3859 0.5007 H 0 0 3.7071 2.0587 1.1518 H 0 0 3.3758 -3.2898 -2.2211 H 0 0 0.3663 -1.3268 -1.4166 H 0 0 -2.8315 -2.6541 -2.1507 H 0 0 -0.9449 -1.1866 0.8550 H 0 0 -3.1463 -0.3941 1.8880 H 0 0 5.2980 2.1863 -0.4822 H 0 0 6.3321 1.0754 -1.3354 H 0 0 6.8984 -0.1048 0.7986 H 0 0 5.8581 1.0145 1.6955 H 0 0 7.2975 1.6187 0.8617 H 0 0 5.7072 -2.6248 -1.6903 H 0 0 6.4571 -1.0719 -2.0377 H 0 0 5.2214 -1.7001 -3.1301 H 0 0 2.6785 -5.5818 -1.2268 H 0 0 2.0640 -7.6268 -2.2413 H 0 0 0.3858 -6.9864 -2.6852 H 0 0 -2.5273 -5.1652 -0.9668 H 0 0 -1.2173 -6.3272 -0.7831 H 0 0 -1.7723 -5.8596 -2.4097 H 0 0 3.2874 3.1225 3.3374 H 0 0 2.1101 4.4103 3.5854 H 0 0 2.9128 4.2636 2.0250 H 0 0 -0.5214 3.6652 5.6869 H 0 0 -2.4036 2.2995 3.9287 H 0 0 -3.5078 1.0858 3.4311 H 0 0 -3.7084 4.6605 1.5502 H 0 0 -2.1056 1.4394 -1.4334 H 0 0 -2.5079 2.6208 -0.2105 H 0 0 -4.8076 2.8584 -1.1416 H 0 0 -4.3847 1.7218 -2.4490 H 0 0 -4.0389 4.9312 -3.8285 H 0 0 -5.8565 -0.8501 -0.2365 H 0 0 -4.7553 -1.7241 0.8404 H 0 0 -5.0691 -2.3334 -0.7882 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 65 > 6.33482000000001 > 129.10328 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1191 2.7525 2.6269 C 0 0 -0.5558 1.7374 1.7990 C 0 0 0.4863 1.1735 1.0796 N 0 0 1.7168 1.7130 1.3851 C 0 0 1.4435 2.7629 2.3708 C 0 0 2.9554 1.4049 0.9721 C 0 0 3.2897 0.2619 0.0964 C 0 0 2.4859 -0.6978 -0.2525 N 0 0 3.2549 -1.5755 -0.9844 C 0 0 4.6028 -1.0400 -1.0644 C 0 0 4.6776 0.1209 -0.3978 C 0 0 2.8390 -2.7414 -1.5056 C 0 0 1.5049 -3.2239 -1.4192 C 0 0 0.4639 -2.3294 -1.4700 N 0 0 -0.7357 -2.9876 -1.4758 C 0 0 -0.4801 -4.3486 -1.3957 C 0 0 0.9485 -4.4956 -1.3769 C 0 0 -1.9163 -2.2341 -1.6562 C 0 0 -2.2698 -1.1803 -0.9041 C 0 0 -1.6745 -0.6084 0.2043 N 0 0 -2.5242 0.3857 0.8394 C 0 0 2 0 0 0 -3.3422 0.8995 -0.3866 C 0 0 2 0 0 0 -3.5495 -0.4055 -1.2070 C 0 0 2 0 0 0 -1.8780 1.4364 1.7411 C 0 0 5.8128 1.0661 -0.2218 C 0 0 6.5735 0.8139 1.0717 C 0 0 5.7054 -1.7292 -1.7963 C 0 0 1.7381 -5.6895 -1.3233 C 0 0 1.4084 -6.8948 -1.8030 C 0 0 -1.5149 -5.4192 -1.3534 C 0 0 2.5007 3.6314 2.9698 C 0 0 -0.4362 3.6722 3.6176 C 0 0 -0.8246 4.8040 3.3838 O 0 0 -0.4056 3.0897 4.8386 O 0 0 -2.9259 2.0688 2.6542 C 0 0 -3.7319 3.1553 1.9845 C 0 0 -2.9555 4.1773 1.5561 O 0 0 -4.9494 3.1348 1.8631 O 0 0 -2.5929 1.9766 -1.2148 C 0 0 -3.4271 2.5860 -2.3425 C 0 0 -4.5712 3.4100 -1.8142 C 0 0 -5.7555 2.7766 -1.9955 O 0 0 -4.4548 4.5000 -1.2728 O 0 0 -3.6282 -0.1999 -2.2792 H 0 0 -4.8020 -1.1652 -0.7638 C 0 0 -4.3026 1.3049 -0.0517 H 0 0 0.3626 0.4351 0.4042 H 0 0 3.7989 1.9742 1.3477 H 0 0 3.5506 -3.3843 -2.0170 H 0 0 0.5695 -1.3263 -1.5469 H 0 0 -2.5795 -2.5548 -2.4562 H 0 0 -0.9398 -1.1021 0.6958 H 0 0 -3.2014 -0.1942 1.4828 H 0 0 5.4540 2.1010 -0.2483 H 0 0 6.5097 0.9813 -1.0635 H 0 0 6.9984 -0.1956 1.0892 H 0 0 5.9286 0.9254 1.9491 H 0 0 7.3983 1.5273 1.1681 H 0 0 6.6529 -1.1870 -1.7269 H 0 0 5.4606 -1.8277 -2.8591 H 0 0 5.8768 -2.7289 -1.3832 H 0 0 2.7252 -5.6058 -0.8718 H 0 0 2.1043 -7.7228 -1.7119 H 0 0 0.4701 -7.0920 -2.3064 H 0 0 -1.2436 -6.1988 -0.6349 H 0 0 -1.6337 -5.8731 -2.3421 H 0 0 -2.4884 -5.0233 -1.0460 H 0 0 3.2352 3.0270 3.5124 H 0 0 2.0939 4.3594 3.6780 H 0 0 3.0204 4.1972 2.1894 H 0 0 -0.7549 3.6844 5.5361 H 0 0 -2.5274 2.4622 3.5874 H 0 0 -3.6312 1.2964 2.9884 H 0 0 -3.4843 4.8841 1.1283 H 0 0 -1.6819 1.5491 -1.6515 H 0 0 -2.2639 2.7899 -0.5613 H 0 0 -3.8029 1.8271 -3.0353 H 0 0 -2.8027 3.2560 -2.9459 H 0 0 -6.5069 3.2997 -1.6434 H 0 0 -5.6946 -0.5481 -0.9117 H 0 0 -4.7630 -1.4542 0.2917 H 0 0 -4.9307 -2.0804 -1.3519 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 66 > 6.36133999999998 > 129.1298 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0708 2.5873 2.7731 C 0 0 -0.6336 1.5726 1.9683 C 0 0 0.3680 1.0656 1.1547 N 0 0 1.6050 1.6221 1.3981 C 0 0 1.3761 2.6325 2.4343 C 0 0 2.8188 1.3595 0.8907 C 0 0 3.1154 0.2647 -0.0568 C 0 0 2.3212 -0.7148 -0.3692 N 0 0 3.0504 -1.5280 -1.2080 C 0 0 4.3635 -0.9344 -1.3887 C 0 0 4.4563 0.2006 -0.6805 C 0 0 2.6284 -2.6857 -1.7429 C 0 0 1.3267 -3.2220 -1.5481 C 0 0 0.2594 -2.3561 -1.4999 N 0 0 -0.9224 -3.0439 -1.4452 C 0 0 -0.6252 -4.3967 -1.4294 C 0 0 0.8064 -4.5065 -1.4752 C 0 0 -2.1287 -2.3148 -1.5244 C 0 0 -2.4546 -1.2971 -0.7118 C 0 0 -1.7978 -0.7546 0.3768 N 0 0 -2.6261 0.1857 1.1130 C 0 0 2 0 0 0 -3.5430 0.7258 -0.0276 C 0 0 2 0 0 0 -3.7696 -0.5448 -0.8951 C 0 0 2 0 0 0 -1.9439 1.2201 2.0079 C 0 0 5.5672 1.1830 -0.5639 C 0 0 6.4533 0.9038 0.6410 C 0 0 5.4186 -1.5469 -2.2478 C 0 0 1.5357 -5.7391 -1.4945 C 0 0 2.7825 -5.9452 -1.0511 C 0 0 -1.6056 -5.5171 -1.3922 C 0 0 2.4504 3.5146 2.9806 C 0 0 -0.4453 3.4970 3.7935 C 0 0 -0.4975 3.2470 4.9867 O 0 0 -0.8022 4.6686 3.2220 O 0 0 -2.9312 1.7601 3.0396 C 0 0 -3.8905 2.7876 2.4883 C 0 0 -3.2506 3.8621 1.9727 O 0 0 -5.1092 2.6806 2.5255 O 0 0 -2.8920 1.8623 -0.8537 C 0 0 -3.8886 2.5372 -1.8008 C 0 0 -3.2653 3.7020 -2.5299 C 0 0 -4.1812 4.2853 -3.3452 O 0 0 -2.1102 4.0855 -2.4242 O 0 0 -3.9224 -0.2887 -1.9488 H 0 0 -4.9705 -1.3592 -0.4087 C 0 0 -4.4905 1.0881 0.3866 H 0 0 0.2166 0.3413 0.4697 H 0 0 3.6734 1.9353 1.2289 H 0 0 3.3070 -3.2740 -2.3547 H 0 0 0.3333 -1.3491 -1.5627 H 0 0 -2.8362 -2.6243 -2.2903 H 0 0 -1.0196 -1.2483 0.7957 H 0 0 -3.2401 -0.4400 1.7765 H 0 0 5.1692 2.2021 -0.5067 H 0 0 6.1853 1.1650 -1.4688 H 0 0 6.9140 -0.0875 0.5708 H 0 0 5.8887 0.9484 1.5777 H 0 0 7.2574 1.6446 0.6977 H 0 0 5.6640 -2.5554 -1.8985 H 0 0 6.3481 -0.9702 -2.2392 H 0 0 5.0812 -1.6097 -3.2875 H 0 0 1.0101 -6.6115 -1.8781 H 0 0 3.2216 -6.9361 -1.1072 H 0 0 3.3876 -5.1614 -0.6112 H 0 0 -2.6164 -5.1630 -1.1667 H 0 0 -1.3318 -6.2451 -0.6219 H 0 0 -1.6332 -6.0275 -2.3602 H 0 0 3.2370 2.9172 3.4536 H 0 0 2.0772 4.2125 3.7362 H 0 0 2.8987 4.1143 2.1813 H 0 0 -1.1379 5.3117 3.8822 H 0 0 -2.4655 2.1709 3.9326 H 0 0 -3.5325 0.9280 3.4298 H 0 0 -3.8785 4.5295 1.6226 H 0 0 -2.0360 1.4856 -1.4272 H 0 0 -2.4896 2.6311 -0.1875 H 0 0 -4.7410 2.9162 -1.2261 H 0 0 -4.2516 1.8266 -2.5499 H 0 0 -3.8021 5.0464 -3.8344 H 0 0 -5.8867 -0.7625 -0.4728 H 0 0 -4.8569 -1.6900 0.6291 H 0 0 -5.1121 -2.2524 -1.0269 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 67 > 6.36464999999998 > 129.13311 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3671 2.9604 2.3790 C 0 0 -0.9716 1.8421 1.6363 C 0 0 0.1152 1.2463 1.0206 N 0 0 1.3150 1.8492 1.3265 C 0 0 0.9695 2.9757 2.1985 C 0 0 2.5737 1.5523 0.9715 C 0 0 2.9555 0.3875 0.1443 C 0 0 2.1708 -0.5788 -0.2304 N 0 0 2.9727 -1.4572 -0.9239 C 0 0 4.3233 -0.9213 -0.9430 C 0 0 4.3646 0.2489 -0.2894 C 0 0 2.5859 -2.6256 -1.4615 C 0 0 1.2558 -3.1252 -1.4293 C 0 0 0.2009 -2.2493 -1.5218 N 0 0 -0.9864 -2.9306 -1.5628 C 0 0 -0.7064 -4.2873 -1.4844 C 0 0 0.7201 -4.4051 -1.3748 C 0 0 -2.1826 -2.2069 -1.7671 C 0 0 -2.5846 -1.1722 -1.0121 C 0 0 -2.0067 -0.5803 0.0939 N 0 0 -2.8898 0.3572 0.7609 C 0 0 2 0 0 0 -3.8182 0.7996 -0.4131 C 0 0 2 0 0 0 -3.9149 -0.4781 -1.2879 C 0 0 2 0 0 0 -2.2785 1.4833 1.5861 C 0 0 5.5021 1.1682 -0.0149 C 0 0 5.4936 2.3817 -0.9330 C 0 0 5.4562 -1.6152 -1.6233 C 0 0 1.5213 -5.5877 -1.2668 C 0 0 1.1747 -6.7369 -0.6742 C 0 0 -1.7131 -5.3849 -1.5371 C 0 0 1.9714 3.9424 2.7372 C 0 0 -1.0167 4.0115 3.1626 C 0 0 -1.1014 3.9977 4.3809 O 0 0 -1.4590 5.0173 2.3699 O 0 0 -3.3611 2.1773 2.4094 C 0 0 -3.3539 1.7991 3.8753 C 0 0 -2.8817 0.5504 4.1005 O 0 0 -3.7895 2.5215 4.7629 O 0 0 -3.3599 2.0431 -1.2155 C 0 0 -2.0563 1.9232 -2.0084 C 0 0 -1.6767 3.2317 -2.6585 C 0 0 -0.4782 3.1089 -3.2851 O 0 0 -2.3321 4.2626 -2.6453 O 0 0 -4.0198 -0.2221 -2.3486 H 0 0 -5.1026 -1.3515 -0.8725 C 0 0 -4.8086 1.0504 -0.0106 H 0 0 0.0453 0.4410 0.4185 H 0 0 3.3874 2.1746 1.3269 H 0 0 3.3261 -3.2629 -1.9379 H 0 0 0.2906 -1.2446 -1.5984 H 0 0 -2.8327 -2.5560 -2.5659 H 0 0 -1.2463 -1.0482 0.5714 H 0 0 -3.4882 -0.2495 1.4564 H 0 0 5.4865 1.4908 1.0319 H 0 0 6.4566 0.6445 -0.1380 H 0 0 4.5835 2.9770 -0.8091 H 0 0 6.3492 3.0276 -0.7106 H 0 0 5.5629 2.0815 -1.9842 H 0 0 5.2274 -1.7811 -2.6815 H 0 0 5.6530 -2.5841 -1.1525 H 0 0 6.3839 -1.0374 -1.5844 H 0 0 2.5282 -5.5442 -1.6777 H 0 0 1.8770 -7.5637 -0.6421 H 0 0 0.2141 -6.8855 -0.1962 H 0 0 -2.6624 -5.0425 -1.9611 H 0 0 -1.3604 -6.2107 -2.1630 H 0 0 -1.9137 -5.7641 -0.5303 H 0 0 2.7036 3.4267 3.3672 H 0 0 1.5117 4.7243 3.3490 H 0 0 2.5026 4.4419 1.9201 H 0 0 -1.3150 4.8951 1.4066 H 0 0 -3.2907 3.2621 2.3095 H 0 0 -4.3614 1.9247 2.0398 H 0 0 -2.9138 0.3139 5.0519 H 0 0 -4.1626 2.2954 -1.9225 H 0 0 -3.2976 2.9035 -0.5375 H 0 0 -1.2314 1.6348 -1.3546 H 0 0 -2.1606 1.1792 -2.8044 H 0 0 -0.2073 3.9452 -3.7203 H 0 0 -5.0368 -1.6652 0.1749 H 0 0 -6.0428 -0.8048 -1.0020 H 0 0 -5.1591 -2.2558 -1.4880 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 68 > 6.43021999999999 > 129.19868 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0276 2.6844 2.8999 C 0 0 -0.7197 1.7879 1.9971 C 0 0 0.2796 1.1875 1.2503 N 0 0 1.5434 1.6331 1.5671 C 0 0 1.3514 2.6028 2.6488 C 0 0 2.7464 1.3115 1.0692 C 0 0 2.9654 0.2842 0.0298 C 0 0 2.1127 -0.6242 -0.3405 N 0 0 2.7752 -1.3930 -1.2711 C 0 0 4.1118 -0.8502 -1.4405 C 0 0 4.2840 0.2092 -0.6368 C 0 0 2.2809 -2.4763 -1.8917 C 0 0 0.9640 -2.9703 -1.6948 C 0 0 -0.0703 -2.0683 -1.5971 N 0 0 -1.2757 -2.7171 -1.5523 C 0 0 -1.0248 -4.0793 -1.5879 C 0 0 0.3999 -4.2375 -1.6622 C 0 0 -2.4641 -1.9547 -1.5883 C 0 0 -2.7360 -0.9228 -0.7739 C 0 0 -2.0220 -0.3784 0.2772 N 0 0 -2.7917 0.5984 1.0286 C 0 0 2 0 0 0 -3.7718 1.1217 -0.0642 C 0 0 2 0 0 0 -4.0463 -0.1535 -0.9074 C 0 0 2 0 0 0 -2.0625 1.6093 1.9101 C 0 0 5.4452 1.1240 -0.4718 C 0 0 6.3466 0.7044 0.6800 C 0 0 5.1076 -1.4337 -2.3860 C 0 0 1.0840 -5.4936 -1.7407 C 0 0 2.3318 -5.7597 -1.3339 C 0 0 -2.0434 -5.1664 -1.5734 C 0 0 2.4784 3.2970 3.3404 C 0 0 -0.4620 3.5060 4.0073 C 0 0 -0.8078 3.0752 5.0949 O 0 0 -0.4377 4.8119 3.6565 O 0 0 -3.0550 2.3335 2.8183 C 0 0 -3.2449 3.7974 2.4825 C 0 0 -4.2451 4.3165 3.2421 O 0 0 -2.6052 4.4542 1.6759 O 0 0 -3.3041 2.3159 -0.9358 C 0 0 -1.9457 2.2491 -1.6362 C 0 0 -1.9597 1.4968 -2.9430 C 0 0 -0.7634 0.8928 -3.1567 O 0 0 -2.8888 1.4589 -3.7358 O 0 0 -4.2598 0.1011 -1.9505 H 0 0 -5.2301 -0.9548 -0.3558 C 0 0 -4.7017 1.4508 0.4196 H 0 0 0.1032 0.5307 0.5063 H 0 0 3.6363 1.7945 1.4576 H 0 0 2.9114 -3.0407 -2.5733 H 0 0 0.0395 -1.0631 -1.6261 H 0 0 -3.2113 -2.2552 -2.3193 H 0 0 -1.2501 -0.8962 0.6784 H 0 0 -3.3828 -0.0062 1.7340 H 0 0 5.1003 2.1529 -0.3200 H 0 0 6.0391 1.1517 -1.3926 H 0 0 6.7548 -0.2987 0.5163 H 0 0 5.8093 0.7001 1.6338 H 0 0 7.1878 1.3989 0.7715 H 0 0 5.3102 -2.4804 -2.1354 H 0 0 6.0655 -0.9063 -2.3585 H 0 0 4.7364 -1.3863 -3.4151 H 0 0 0.5191 -6.3322 -2.1437 H 0 0 2.7328 -6.7632 -1.4357 H 0 0 2.9746 -5.0145 -0.8804 H 0 0 -3.0363 -4.7884 -1.3099 H 0 0 -1.7782 -5.9342 -0.8394 H 0 0 -2.1096 -5.6361 -2.5600 H 0 0 3.1719 2.5692 3.7748 H 0 0 2.1381 3.9410 4.1566 H 0 0 3.0299 3.9289 2.6363 H 0 0 -0.7494 5.3925 4.3830 H 0 0 -2.7643 2.2271 3.8659 H 0 0 -4.0440 1.8638 2.7440 H 0 0 -4.3871 5.2687 3.0534 H 0 0 -3.2919 3.2016 -0.2962 H 0 0 -4.0864 2.5180 -1.6794 H 0 0 -1.1821 1.8329 -0.9793 H 0 0 -1.6251 3.2690 -1.8827 H 0 0 -0.7456 0.4102 -4.0106 H 0 0 -6.1444 -0.3522 -0.3814 H 0 0 -5.0682 -1.2775 0.6783 H 0 0 -5.4088 -1.8519 -0.9585 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 69 > 6.47001 > 129.23847 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0230 2.5266 2.8112 C 0 0 -0.6717 1.5369 1.9691 C 0 0 0.3517 1.0020 1.2021 N 0 0 1.5874 1.5426 1.4850 C 0 0 1.3393 2.5531 2.5172 C 0 0 2.8122 1.2666 1.0126 C 0 0 3.1191 0.1726 0.0677 C 0 0 2.3233 -0.8027 -0.2544 N 0 0 3.0608 -1.6238 -1.0780 C 0 0 4.3820 -1.0411 -1.2358 C 0 0 4.4669 0.1033 -0.5415 C 0 0 2.6386 -2.7814 -1.6130 C 0 0 1.3273 -3.2996 -1.4386 C 0 0 0.2699 -2.4204 -1.4546 N 0 0 -0.9215 -3.0925 -1.4089 C 0 0 -0.6418 -4.4468 -1.3358 C 0 0 0.7893 -4.5747 -1.3359 C 0 0 -2.1137 -2.3497 -1.5474 C 0 0 -2.4523 -1.3140 -0.7635 C 0 0 -1.8278 -0.7671 0.3419 N 0 0 -2.6626 0.2066 1.0253 C 0 0 2 0 0 0 -3.5133 0.7486 -0.1636 C 0 0 2 0 0 0 -3.7405 -0.5344 -1.0139 C 0 0 2 0 0 0 -1.9948 1.2361 1.9356 C 0 0 5.5977 1.0550 -0.3680 C 0 0 5.4150 2.3200 -1.1937 C 0 0 5.4417 -1.6692 -2.0781 C 0 0 1.5023 -5.8161 -1.2885 C 0 0 2.7383 -6.0197 -0.8154 C 0 0 -1.6368 -5.5542 -1.2853 C 0 0 2.4102 3.4042 3.1162 C 0 0 -0.5068 3.4034 3.8533 C 0 0 -0.9034 4.5427 3.6762 O 0 0 -0.4443 2.7710 5.0479 O 0 0 -3.0231 1.8521 2.8816 C 0 0 -3.8279 2.9644 2.2523 C 0 0 -3.0464 3.9778 1.8124 O 0 0 -5.0490 2.9698 2.1722 O 0 0 -2.7896 1.8426 -0.9859 C 0 0 -3.7171 2.5165 -1.9953 C 0 0 -3.0019 3.6379 -2.6984 C 0 0 -2.2464 3.1690 -3.7215 O 0 0 -3.0709 4.8166 -2.3815 O 0 0 -3.8455 -0.2965 -2.0778 H 0 0 -4.9798 -1.3086 -0.5598 C 0 0 -4.4658 1.1494 0.2012 H 0 0 0.2102 0.2903 0.5020 H 0 0 3.6641 1.8309 1.3762 H 0 0 3.3222 -3.3825 -2.2062 H 0 0 0.3585 -1.4174 -1.5512 H 0 0 -2.7932 -2.6583 -2.3382 H 0 0 -1.0769 -1.2691 0.7996 H 0 0 -3.3207 -0.3917 1.6717 H 0 0 6.5435 0.5840 -0.6574 H 0 0 5.7182 1.3134 0.6897 H 0 0 4.5125 2.8667 -0.9025 H 0 0 5.3421 2.0871 -2.2616 H 0 0 6.2710 2.9878 -1.0527 H 0 0 5.7214 -2.6492 -1.6774 H 0 0 6.3507 -1.0634 -2.1269 H 0 0 5.0894 -1.8007 -3.1068 H 0 0 0.9710 -6.6974 -1.6433 H 0 0 3.1627 -7.0186 -0.8208 H 0 0 3.3482 -5.2263 -0.3999 H 0 0 -2.6525 -5.1796 -1.1238 H 0 0 -1.4048 -6.2434 -0.4669 H 0 0 -1.6277 -6.1145 -2.2256 H 0 0 3.1644 2.7836 3.6114 H 0 0 2.0222 4.1013 3.8648 H 0 0 2.9025 4.0032 2.3428 H 0 0 -0.7760 3.3355 5.7784 H 0 0 -2.6071 2.2159 3.8190 H 0 0 -3.7314 1.0773 3.2038 H 0 0 -3.5752 4.7023 1.4154 H 0 0 -1.9182 1.4256 -1.5066 H 0 0 -2.3941 2.6190 -0.3243 H 0 0 -4.5938 2.9414 -1.4927 H 0 0 -4.0967 1.8168 -2.7467 H 0 0 -1.7655 3.8902 -4.1805 H 0 0 -5.8772 -0.6904 -0.6694 H 0 0 -4.9138 -1.6243 0.4866 H 0 0 -5.1212 -2.2087 -1.1680 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 70 > 6.62571 > 129.39417 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1060 2.7124 2.9706 C 0 0 -0.8019 1.8020 2.0415 C 0 0 0.2366 1.2055 1.3467 N 0 0 1.4796 1.6695 1.7153 C 0 0 1.2288 2.6422 2.7819 C 0 0 2.7074 1.3633 1.2714 C 0 0 2.9856 0.3378 0.2445 C 0 0 2.1632 -0.5859 -0.1547 N 0 0 2.8787 -1.3547 -1.0448 C 0 0 4.2136 -0.7936 -1.1608 C 0 0 4.3300 0.2851 -0.3724 C 0 0 2.4303 -2.4565 -1.6678 C 0 0 1.1093 -2.9605 -1.5322 C 0 0 0.0576 -2.0782 -1.4866 N 0 0 -1.1334 -2.7529 -1.4651 C 0 0 -0.8563 -4.1125 -1.4559 C 0 0 0.5720 -4.2400 -1.5214 C 0 0 -2.3359 -2.0169 -1.5552 C 0 0 -2.6588 -0.9762 -0.7714 C 0 0 -1.9984 -0.4007 0.2977 N 0 0 -2.8151 0.5750 0.9996 C 0 0 2 0 0 0 -3.7591 1.0612 -0.1411 C 0 0 2 0 0 0 -3.9755 -0.2330 -0.9727 C 0 0 2 0 0 0 -2.1378 1.6107 1.8939 C 0 0 5.4823 1.1946 -0.1300 C 0 0 5.3216 2.5267 -0.8480 C 0 0 5.2524 -1.3697 -2.0641 C 0 0 1.3772 -5.4230 -1.5676 C 0 0 1.0409 -6.6017 -2.1058 C 0 0 -1.8732 -5.1995 -1.4029 C 0 0 2.3167 3.3458 3.5247 C 0 0 -0.6531 3.5262 4.0566 C 0 0 -1.0463 3.0885 5.1251 O 0 0 -0.6215 4.8336 3.7118 O 0 0 -3.1782 2.3478 2.7359 C 0 0 -3.3390 3.8085 2.3707 C 0 0 -4.3596 4.3514 3.0852 O 0 0 -2.6643 4.4444 1.5757 O 0 0 -3.2804 2.2509 -1.0121 C 0 0 -1.8880 2.2088 -1.6437 C 0 0 -1.8145 1.4271 -2.9310 C 0 0 -0.5911 0.8565 -3.0712 O 0 0 -2.7013 1.3426 -3.7675 O 0 0 -4.1488 0.0004 -2.0283 H 0 0 -5.1675 -1.0460 -0.4575 C 0 0 -4.7146 1.3790 0.2980 H 0 0 0.1010 0.5460 0.5965 H 0 0 3.5718 1.8617 1.6961 H 0 0 3.1024 -3.0288 -2.3015 H 0 0 0.1484 -1.0711 -1.5235 H 0 0 -3.0482 -2.3448 -2.3089 H 0 0 -1.2343 -0.8973 0.7387 H 0 0 -3.4254 -0.0269 1.6909 H 0 0 6.4157 0.7290 -0.4646 H 0 0 5.6144 1.3623 0.9444 H 0 0 4.4340 3.0672 -0.5043 H 0 0 5.2347 2.3836 -1.9305 H 0 0 6.1935 3.1620 -0.6615 H 0 0 6.1739 -0.7809 -2.0704 H 0 0 4.8888 -1.4048 -3.0967 H 0 0 5.5144 -2.3860 -1.7517 H 0 0 2.3810 -5.3513 -1.1521 H 0 0 1.7482 -7.4249 -2.0937 H 0 0 0.0847 -6.7784 -2.5827 H 0 0 -1.5421 -6.0154 -0.7530 H 0 0 -2.0584 -5.5971 -2.4056 H 0 0 -2.8254 -4.8362 -1.0024 H 0 0 2.9939 2.6232 3.9924 H 0 0 1.9336 3.9881 4.3229 H 0 0 2.8967 3.9801 2.8463 H 0 0 -0.9677 5.4093 4.4264 H 0 0 -2.9475 2.2524 3.7995 H 0 0 -4.1642 1.8828 2.6101 H 0 0 -4.4826 5.3021 2.8771 H 0 0 -3.3230 3.1480 -0.3894 H 0 0 -4.0300 2.4194 -1.7966 H 0 0 -1.1462 1.8308 -0.9404 H 0 0 -1.5853 3.2321 -1.8988 H 0 0 -0.5159 0.3557 -3.9113 H 0 0 -6.0897 -0.4596 -0.5298 H 0 0 -5.0428 -1.3499 0.5872 H 0 0 -5.3065 -1.9552 -1.0525 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 71 > 6.70687000000001 > 129.47533 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0618 2.6299 2.6736 C 0 0 -0.6000 1.6293 1.8170 C 0 0 0.4545 1.0784 1.1045 N 0 0 1.6814 1.6004 1.4515 C 0 0 1.3929 2.6306 2.4531 C 0 0 2.9273 1.2932 1.0609 C 0 0 3.2768 0.1709 0.1651 C 0 0 2.4777 -0.7762 -0.2259 N 0 0 3.2603 -1.6381 -0.9623 C 0 0 4.6112 -1.1060 -0.9992 C 0 0 4.6752 0.0368 -0.3009 C 0 0 2.8530 -2.7896 -1.5211 C 0 0 1.5164 -3.2704 -1.4746 C 0 0 0.4784 -2.3725 -1.5215 N 0 0 -0.7222 -3.0274 -1.5672 C 0 0 -0.4706 -4.3906 -1.5186 C 0 0 0.9570 -4.5412 -1.4781 C 0 0 -1.8977 -2.2668 -1.7496 C 0 0 -2.2625 -1.2300 -0.9794 C 0 0 -1.6868 -0.6853 0.1528 N 0 0 -2.5491 0.2909 0.7987 C 0 0 2 0 0 0 -3.3481 0.8344 -0.4270 C 0 0 2 0 0 0 -3.5366 -0.4480 -1.2864 C 0 0 2 0 0 0 -1.9196 1.3212 1.7361 C 0 0 5.8100 0.9715 -0.0738 C 0 0 6.5382 0.6821 1.2306 C 0 0 5.7274 -1.7803 -1.7245 C 0 0 1.7429 -5.7382 -1.4438 C 0 0 1.4221 -6.9252 -1.9727 C 0 0 -1.5077 -5.4599 -1.5231 C 0 0 2.4432 3.4777 3.0938 C 0 0 -0.5081 3.5522 3.6534 C 0 0 -0.6992 3.2874 4.8290 O 0 0 -0.7357 4.7516 3.0736 O 0 0 -2.9806 1.9130 2.6607 C 0 0 -3.8232 2.9840 2.0118 C 0 0 -3.0837 4.0448 1.6156 O 0 0 -5.0379 2.9198 1.8792 O 0 0 -2.5909 1.9383 -1.2112 C 0 0 -3.4124 2.5785 -2.3312 C 0 0 -4.5839 3.3631 -1.8038 C 0 0 -4.1922 4.5728 -1.3350 O 0 0 -5.7394 2.9638 -1.7857 O 0 0 -3.5940 -0.2135 -2.3541 H 0 0 -4.7967 -1.2203 -0.8881 C 0 0 -4.3163 1.2253 -0.0982 H 0 0 0.3420 0.3510 0.4154 H 0 0 3.7650 1.8483 1.4692 H 0 0 3.5740 -3.4221 -2.0323 H 0 0 0.5874 -1.3680 -1.5698 H 0 0 -2.5478 -2.5675 -2.5680 H 0 0 -0.9618 -1.1921 0.6453 H 0 0 -3.2360 -0.3061 1.4156 H 0 0 5.4567 2.0086 -0.0823 H 0 0 6.5267 0.9048 -0.9004 H 0 0 6.9575 -0.3299 1.2325 H 0 0 5.8728 0.7747 2.0949 H 0 0 7.3642 1.3880 1.3651 H 0 0 5.8862 -2.7912 -1.3344 H 0 0 6.6751 -1.2441 -1.6198 H 0 0 5.5057 -1.8496 -2.7946 H 0 0 2.7188 -5.6723 -0.9655 H 0 0 2.1131 -7.7584 -1.8933 H 0 0 0.4962 -7.1012 -2.5061 H 0 0 -1.2463 -6.2629 -0.8271 H 0 0 -1.6157 -5.8815 -2.5273 H 0 0 -2.4838 -5.0716 -1.2141 H 0 0 3.1657 2.8552 3.6322 H 0 0 2.0282 4.1869 3.8161 H 0 0 2.9789 4.0621 2.3384 H 0 0 -1.1007 5.4028 3.7099 H 0 0 -2.5893 2.3042 3.5971 H 0 0 -3.6611 1.1158 2.9886 H 0 0 -3.6354 4.7418 1.2012 H 0 0 -1.6731 1.5261 -1.6484 H 0 0 -2.2733 2.7318 -0.5284 H 0 0 -3.7870 1.8386 -3.0448 H 0 0 -2.7819 3.2609 -2.9143 H 0 0 -4.9478 5.0889 -0.9818 H 0 0 -5.6871 -0.6004 -1.0380 H 0 0 -4.7782 -1.5358 0.1602 H 0 0 -4.9123 -2.1203 -1.5018 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 72 > 6.76677000000001 > 129.53523 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1727 3.1725 2.3805 C 0 0 -0.5549 2.0832 1.7062 C 0 0 0.4444 1.4187 1.0132 N 0 0 1.7007 1.9401 1.2313 C 0 0 1.4896 3.1050 2.0952 C 0 0 2.9145 1.5463 0.8185 C 0 0 3.1795 0.3268 0.0257 C 0 0 2.3128 -0.5877 -0.2929 N 0 0 3.0252 -1.5503 -0.9732 C 0 0 4.4109 -1.1209 -1.0490 C 0 0 4.5618 0.0595 -0.4317 C 0 0 2.5348 -2.7009 -1.4619 C 0 0 1.1716 -3.0958 -1.3850 C 0 0 0.1840 -2.1411 -1.4196 N 0 0 -1.0519 -2.7291 -1.4256 C 0 0 -0.8745 -4.1040 -1.3702 C 0 0 0.5419 -4.3334 -1.3624 C 0 0 -2.1978 -1.9159 -1.5694 C 0 0 -2.4810 -0.8492 -0.8055 C 0 0 -1.8129 -0.2918 0.2676 N 0 0 -2.6035 0.7127 0.9582 C 0 0 2 0 0 0 -3.5098 1.2305 -0.2077 C 0 0 2 0 0 0 -3.7702 -0.0641 -1.0218 C 0 0 2 0 0 0 -1.8793 1.7925 1.7599 C 0 0 5.7641 0.9208 -0.2702 C 0 0 6.4532 0.6957 1.0677 C 0 0 5.4711 -1.9240 -1.7263 C 0 0 1.2578 -5.5736 -1.3315 C 0 0 0.8626 -6.7408 -1.8541 C 0 0 -1.9684 -5.1148 -1.3342 C 0 0 2.5846 4.0281 2.5187 C 0 0 -0.3477 4.3016 3.1479 C 0 0 -0.8328 5.3087 2.6586 O 0 0 -0.1872 4.0697 4.4697 O 0 0 -2.8724 2.5280 2.6517 C 0 0 -3.1588 1.7157 3.8913 C 0 0 -2.1606 1.8265 4.8003 O 0 0 -4.1557 1.0266 4.0573 O 0 0 -2.8315 2.3520 -1.0398 C 0 0 -3.6912 2.8799 -2.1938 C 0 0 -3.3761 2.2450 -3.5274 C 0 0 -4.3714 2.5047 -4.4137 O 0 0 -2.3698 1.6112 -3.8072 O 0 0 -3.9295 0.1435 -2.0823 H 0 0 -4.9921 -0.8241 -0.4955 C 0 0 -4.4498 1.6302 0.1929 H 0 0 0.2806 0.6087 0.4363 H 0 0 3.7867 2.1189 1.1144 H 0 0 3.2099 -3.4072 -1.9385 H 0 0 0.3470 -1.1446 -1.4793 H 0 0 -2.9153 -2.2206 -2.3280 H 0 0 -1.0720 -0.8119 0.7213 H 0 0 -3.2328 0.1539 1.6637 H 0 0 5.4938 1.9769 -0.3787 H 0 0 6.4826 0.7249 -1.0743 H 0 0 6.7914 -0.3414 1.1680 H 0 0 5.7877 0.9176 1.9081 H 0 0 7.3305 1.3450 1.1533 H 0 0 6.4576 -1.4572 -1.6524 H 0 0 5.2432 -2.0438 -2.7906 H 0 0 5.5524 -2.9175 -1.2724 H 0 0 2.2404 -5.5633 -0.8627 H 0 0 1.5037 -7.6133 -1.7793 H 0 0 -0.0776 -6.8619 -2.3782 H 0 0 -1.7281 -5.9288 -0.6434 H 0 0 -2.1327 -5.5332 -2.3320 H 0 0 -2.9108 -4.6729 -0.9943 H 0 0 3.3276 3.4930 3.1193 H 0 0 2.2192 4.8627 3.1242 H 0 0 3.0850 4.4589 1.6450 H 0 0 -0.5194 4.8142 5.0153 H 0 0 -3.8221 2.6878 2.1282 H 0 0 -2.5807 3.5300 2.9530 H 0 0 -2.3372 1.2930 5.6043 H 0 0 -1.8460 2.0297 -1.3954 H 0 0 -2.6540 3.2039 -0.3716 H 0 0 -3.5010 3.9532 -2.3153 H 0 0 -4.7549 2.7457 -1.9686 H 0 0 -4.1857 2.1148 -5.2945 H 0 0 -5.8913 -0.2040 -0.5762 H 0 0 -4.8791 -1.1191 0.5530 H 0 0 -5.1653 -1.7354 -1.0784 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 73 > 6.77554000000001 > 129.544 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0134 2.5043 2.8236 C 0 0 -0.7031 1.5227 1.9674 C 0 0 0.3238 1.0046 1.1926 N 0 0 1.5597 1.5321 1.4984 C 0 0 1.3066 2.5261 2.5451 C 0 0 2.7885 1.2578 1.0352 C 0 0 3.1029 0.1801 0.0744 C 0 0 2.3082 -0.7871 -0.2739 N 0 0 3.0529 -1.5950 -1.1041 C 0 0 4.3770 -1.0130 -1.2370 C 0 0 4.4574 0.1181 -0.5208 C 0 0 2.6343 -2.7420 -1.6640 C 0 0 1.3204 -3.2609 -1.5139 C 0 0 0.2648 -2.3796 -1.5186 N 0 0 -0.9282 -3.0498 -1.5004 C 0 0 -0.6518 -4.4062 -1.4584 C 0 0 0.7790 -4.5368 -1.4463 C 0 0 -2.1179 -2.3015 -1.6299 C 0 0 -2.4606 -1.2833 -0.8250 C 0 0 -1.8422 -0.7609 0.2957 N 0 0 -2.6835 0.1920 1.0002 C 0 0 2 0 0 0 -3.5338 0.7590 -0.1776 C 0 0 2 0 0 0 -3.7497 -0.5016 -1.0632 C 0 0 2 0 0 0 -2.0224 1.2045 1.9357 C 0 0 5.5894 1.0624 -0.3178 C 0 0 5.4203 2.3423 -1.1234 C 0 0 5.4436 -1.6283 -2.0802 C 0 0 1.4894 -5.7803 -1.4198 C 0 0 2.7179 -5.9975 -0.9336 C 0 0 -1.6492 -5.5125 -1.4452 C 0 0 2.3753 3.3662 3.1638 C 0 0 -0.5501 3.3906 3.8538 C 0 0 -0.6606 3.0986 5.0333 O 0 0 -0.8533 4.5907 3.3117 O 0 0 -3.0495 1.7674 2.9155 C 0 0 -3.9376 2.8336 2.3201 C 0 0 -3.2319 3.8930 1.8625 O 0 0 -5.1588 2.7670 2.2782 O 0 0 -2.8176 1.8815 -0.9668 C 0 0 -3.7528 2.5839 -1.9492 C 0 0 -3.0344 3.7086 -2.6436 C 0 0 -3.0803 4.8460 -1.9073 O 0 0 -2.4598 3.6108 -3.7182 O 0 0 -3.8487 -0.2356 -2.1211 H 0 0 -4.9890 -1.2922 -0.6373 C 0 0 -4.4909 1.1416 0.1936 H 0 0 0.1871 0.2987 0.4857 H 0 0 3.6388 1.8110 1.4189 H 0 0 3.3231 -3.3339 -2.2604 H 0 0 0.3562 -1.3748 -1.5901 H 0 0 -2.7935 -2.5925 -2.4305 H 0 0 -1.0925 -1.2725 0.7445 H 0 0 -3.3409 -0.4249 1.6296 H 0 0 6.5369 0.5931 -0.6047 H 0 0 5.6987 1.3018 0.7455 H 0 0 4.5174 2.8880 -0.8314 H 0 0 5.3569 2.1281 -2.1958 H 0 0 6.2779 3.0036 -0.9624 H 0 0 5.7184 -2.6155 -1.6942 H 0 0 6.3538 -1.0232 -2.1102 H 0 0 5.1009 -1.7412 -3.1143 H 0 0 0.9623 -6.6515 -1.8043 H 0 0 3.1417 -6.9965 -0.9574 H 0 0 3.3219 -5.2150 -0.4897 H 0 0 -2.6658 -5.1403 -1.2832 H 0 0 -1.4257 -6.2236 -0.6433 H 0 0 -1.6324 -6.0480 -2.3998 H 0 0 3.1276 2.7365 3.6504 H 0 0 1.9851 4.0488 3.9245 H 0 0 2.8706 3.9790 2.4032 H 0 0 -1.1999 5.2178 3.9815 H 0 0 -2.6231 2.1549 3.8380 H 0 0 -3.7013 0.9539 3.2614 H 0 0 -3.8146 4.5861 1.4854 H 0 0 -1.9478 1.4861 -1.5068 H 0 0 -2.4213 2.6362 -0.2811 H 0 0 -4.6348 2.9878 -1.4387 H 0 0 -4.1250 1.9008 -2.7195 H 0 0 -2.6030 5.5832 -2.3443 H 0 0 -5.8881 -0.6749 -0.7368 H 0 0 -4.9283 -1.6342 0.4011 H 0 0 -5.1231 -2.1769 -1.2692 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 74 > 6.93868000000001 > 129.70714 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0642 2.6051 2.9615 C 0 0 -0.6889 1.7429 2.0327 C 0 0 0.3075 1.1296 1.2931 N 0 0 1.5756 1.5490 1.6299 C 0 0 1.3880 2.5127 2.7181 C 0 0 2.7790 1.2056 1.1475 C 0 0 2.9905 0.1744 0.1099 C 0 0 2.1223 -0.7152 -0.2696 N 0 0 2.7813 -1.5064 -1.1833 C 0 0 4.1345 -0.9992 -1.3315 C 0 0 4.3154 0.0698 -0.5419 C 0 0 2.2703 -2.5839 -1.8010 C 0 0 0.9367 -3.0390 -1.6229 C 0 0 -0.0732 -2.1066 -1.5658 N 0 0 -1.2974 -2.7198 -1.5326 C 0 0 -1.0856 -4.0888 -1.5364 C 0 0 0.3359 -4.2887 -1.5765 C 0 0 -2.4598 -1.9208 -1.6073 C 0 0 -2.7182 -0.8761 -0.8046 C 0 0 -2.0159 -0.3611 0.2684 N 0 0 -2.7751 0.6315 1.0082 C 0 0 2 0 0 0 -3.7088 1.1965 -0.1032 C 0 0 2 0 0 0 -3.9917 -0.0550 -0.9796 C 0 0 2 0 0 0 -2.0345 1.6073 1.9186 C 0 0 5.5119 0.9261 -0.3202 C 0 0 5.3983 2.2662 -1.0320 C 0 0 5.1276 -1.6171 -2.2584 C 0 0 0.9846 -5.5654 -1.6129 C 0 0 2.2189 -5.8568 -1.1833 C 0 0 -2.1350 -5.1462 -1.5217 C 0 0 2.5161 3.1876 3.4258 C 0 0 -0.4193 3.4045 4.0870 C 0 0 -0.5605 4.6158 4.0765 O 0 0 -0.6216 2.6017 5.1567 O 0 0 -3.0214 2.3580 2.8117 C 0 0 -3.1623 3.8268 2.4712 C 0 0 -4.2176 4.3555 3.1449 O 0 0 -2.4404 4.4813 1.7349 O 0 0 -3.1904 2.3967 -0.9337 C 0 0 -1.8367 2.2973 -1.6389 C 0 0 -1.8420 1.5586 -2.9525 C 0 0 -2.8098 2.0116 -3.7848 O 0 0 -1.0304 0.6977 -3.2635 O 0 0 -4.1465 0.2242 -2.0274 H 0 0 -5.2276 -0.8178 -0.4927 C 0 0 -4.6430 1.5395 0.3625 H 0 0 0.1275 0.4873 0.5373 H 0 0 3.6724 1.6690 1.5514 H 0 0 2.8977 -3.1733 -2.4641 H 0 0 0.0658 -1.1057 -1.6118 H 0 0 -3.1922 -2.1970 -2.3621 H 0 0 -1.2740 -0.9078 0.6879 H 0 0 -3.4046 0.0390 1.6905 H 0 0 6.4169 0.4197 -0.6734 H 0 0 5.6722 1.0849 0.7517 H 0 0 4.5419 2.8447 -0.6712 H 0 0 5.2861 2.1305 -2.1131 H 0 0 6.3008 2.8613 -0.8595 H 0 0 5.3504 -2.6452 -1.9543 H 0 0 6.0740 -1.0697 -2.2820 H 0 0 4.7413 -1.6322 -3.2832 H 0 0 0.4003 -6.3981 -2.0002 H 0 0 2.5905 -6.8742 -1.2525 H 0 0 2.8787 -5.1190 -0.7425 H 0 0 -3.1242 -4.7328 -1.3015 H 0 0 -1.9143 -5.8979 -0.7569 H 0 0 -2.1842 -5.6440 -2.4954 H 0 0 3.1846 2.4485 3.8797 H 0 0 2.1728 3.8483 4.2274 H 0 0 3.0952 3.8007 2.7273 H 0 0 -0.9234 3.1067 5.9417 H 0 0 -2.7538 2.2500 3.8653 H 0 0 -4.0207 1.9135 2.7199 H 0 0 -4.3255 5.3122 2.9573 H 0 0 -3.1402 3.2605 -0.2670 H 0 0 -3.9672 2.6558 -1.6645 H 0 0 -1.0811 1.8483 -0.9931 H 0 0 -1.4787 3.3100 -1.8644 H 0 0 -2.7922 1.5506 -4.6505 H 0 0 -6.1164 -0.1802 -0.5479 H 0 0 -5.1223 -1.1597 0.5425 H 0 0 -5.4140 -1.6992 -1.1159 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 75 > 6.99107999999998 > 129.75954 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0056 3.0014 2.1014 C 0 0 -0.6574 1.8844 1.3964 C 0 0 0.4018 1.2357 0.7833 N 0 0 1.6288 1.7770 1.0998 C 0 0 1.3313 2.9499 1.9281 C 0 0 2.8771 1.3931 0.7937 C 0 0 3.2166 0.1657 0.0425 C 0 0 2.3970 -0.7891 -0.2824 N 0 0 3.1692 -1.7405 -0.9111 C 0 0 4.5405 -1.2624 -0.9455 C 0 0 4.6245 -0.0626 -0.3535 C 0 0 2.7391 -2.9192 -1.3898 C 0 0 1.3900 -3.3627 -1.3465 C 0 0 0.3786 -2.4387 -1.4762 N 0 0 -0.8394 -3.0601 -1.5485 C 0 0 -0.6265 -4.4243 -1.4353 C 0 0 0.7881 -4.6121 -1.2866 C 0 0 -1.9910 -2.2851 -1.8092 C 0 0 -2.3468 -1.1885 -1.1216 C 0 0 -1.7666 -0.5663 -0.0340 N 0 0 -2.6205 0.4563 0.5451 C 0 0 2 0 0 0 -3.4408 0.9113 -0.7058 C 0 0 2 0 0 0 -3.6261 -0.4345 -1.4698 C 0 0 2 0 0 0 -1.9738 1.5560 1.3765 C 0 0 5.7875 0.8451 -0.1669 C 0 0 6.4389 0.6654 1.1962 C 0 0 5.6556 -2.0427 -1.5574 C 0 0 1.4363 -5.8826 -1.1559 C 0 0 2.5822 -6.1391 -0.5124 C 0 0 -1.6681 -5.4886 -1.4772 C 0 0 2.3728 3.9008 2.4191 C 0 0 -0.6070 4.1438 2.7863 C 0 0 -0.6414 4.2958 3.9959 O 0 0 -1.0695 5.0264 1.8713 O 0 0 -3.0303 2.2521 2.2266 C 0 0 -3.2322 1.4943 3.5160 C 0 0 -2.4069 1.9449 4.4908 O 0 0 -4.0194 0.5704 3.6671 O 0 0 -2.7210 1.9404 -1.6201 C 0 0 -2.9348 3.4062 -1.2409 C 0 0 -4.3709 3.8388 -1.3765 C 0 0 -4.7522 3.8809 -2.6765 O 0 0 -5.1037 4.1231 -0.4398 O 0 0 -3.7035 -0.2705 -2.5511 H 0 0 -4.8764 -1.1853 -1.0023 C 0 0 -4.4155 1.3111 -0.4052 H 0 0 0.2977 0.4108 0.2132 H 0 0 3.7172 1.9785 1.1510 H 0 0 3.4548 -3.6070 -1.8315 H 0 0 0.5197 -1.4417 -1.5705 H 0 0 -2.6471 -2.6417 -2.6002 H 0 0 -1.0477 -1.0441 0.4951 H 0 0 -3.3007 -0.0868 1.2150 H 0 0 5.4827 1.8889 -0.3010 H 0 0 6.5388 0.6633 -0.9439 H 0 0 6.8106 -0.3572 1.3238 H 0 0 5.7378 0.8748 2.0105 H 0 0 7.2882 1.3481 1.2998 H 0 0 6.6218 -1.5402 -1.4542 H 0 0 5.4778 -2.1955 -2.6272 H 0 0 5.7511 -3.0217 -1.0754 H 0 0 0.9249 -6.7383 -1.5935 H 0 0 2.9625 -7.1546 -0.4666 H 0 0 3.1553 -5.3723 -0.0047 H 0 0 -1.5226 -6.2049 -0.6623 H 0 0 -1.6180 -6.0279 -2.4284 H 0 0 -2.6753 -5.0730 -1.3742 H 0 0 1.9464 4.7365 2.9819 H 0 0 2.9307 4.3294 1.5797 H 0 0 3.0780 3.3902 3.0835 H 0 0 -1.4664 5.8170 2.2954 H 0 0 -3.9969 2.2810 1.7092 H 0 0 -2.8321 3.2989 2.4462 H 0 0 -2.5208 1.4445 5.3266 H 0 0 -3.0786 1.8153 -2.6501 H 0 0 -1.6438 1.7364 -1.6480 H 0 0 -2.3305 4.0509 -1.8906 H 0 0 -2.6082 3.6210 -0.2219 H 0 0 -5.6867 4.1625 -2.7744 H 0 0 -5.7736 -0.5848 -1.1860 H 0 0 -4.8432 -1.4236 0.0661 H 0 0 -4.9916 -2.1283 -1.5478 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 76 > 7.09327999999999 > 129.86174 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1628 2.5934 2.8111 C 0 0 -0.8580 1.6810 1.8835 C 0 0 0.1817 1.0696 1.2051 N 0 0 1.4251 1.5257 1.5808 C 0 0 1.1732 2.5088 2.6371 C 0 0 2.6514 1.2094 1.1403 C 0 0 2.9167 0.1922 0.1016 C 0 0 2.0899 -0.7290 -0.2952 N 0 0 2.7873 -1.4765 -1.2169 C 0 0 4.1198 -0.9120 -1.3458 C 0 0 4.2505 0.1508 -0.5385 C 0 0 2.3272 -2.5619 -1.8596 C 0 0 1.0158 -3.0820 -1.6986 C 0 0 -0.0419 -2.2032 -1.6490 N 0 0 -1.2327 -2.8809 -1.6293 C 0 0 -0.9481 -4.2373 -1.6381 C 0 0 0.4813 -4.3618 -1.6653 C 0 0 -2.4420 -2.1536 -1.7030 C 0 0 -2.7518 -1.1016 -0.9287 C 0 0 -2.0555 -0.4962 0.1017 N 0 0 -2.8676 0.4598 0.8313 C 0 0 2 0 0 0 -3.8648 0.9216 -0.2717 C 0 0 2 0 0 0 -4.0913 -0.3834 -1.0871 C 0 0 2 0 0 0 -2.1933 1.4975 1.7235 C 0 0 5.4089 1.0521 -0.2949 C 0 0 5.2500 2.3926 -0.9975 C 0 0 5.1451 -1.4729 -2.2737 C 0 0 1.1973 -5.6020 -1.7012 C 0 0 2.4372 -5.8312 -1.2505 C 0 0 -1.9397 -5.3495 -1.6361 C 0 0 2.2594 3.2185 3.3762 C 0 0 -0.7139 3.4379 3.8711 C 0 0 -1.1024 3.0322 4.9539 O 0 0 -0.6901 4.7335 3.4848 O 0 0 -3.2338 2.2269 2.5715 C 0 0 -3.4338 3.6776 2.1896 C 0 0 -4.4891 4.1908 2.8752 O 0 0 -2.7588 4.3313 1.4097 O 0 0 -3.4596 2.1132 -1.1764 C 0 0 -2.3384 1.9417 -2.2033 C 0 0 -0.9696 2.2415 -1.6576 C 0 0 -0.0845 1.2766 -2.0089 O 0 0 -0.6711 3.2393 -1.0174 O 0 0 -4.3041 -0.1590 -2.1389 H 0 0 -5.2499 -1.2121 -0.5246 C 0 0 -4.8031 1.2239 0.2132 H 0 0 0.0478 0.4152 0.4504 H 0 0 3.5198 1.7009 1.5648 H 0 0 2.9846 -3.1110 -2.5284 H 0 0 0.0452 -1.1961 -1.6876 H 0 0 -3.1771 -2.5065 -2.4228 H 0 0 -1.2799 -0.9891 0.5270 H 0 0 -3.4423 -0.1594 1.5386 H 0 0 6.3379 0.5854 -0.6406 H 0 0 5.5493 1.2084 0.7802 H 0 0 4.3652 2.9324 -0.6450 H 0 0 5.1595 2.2619 -2.0812 H 0 0 6.1245 3.0230 -0.8066 H 0 0 5.4021 -2.4989 -1.9898 H 0 0 6.0715 -0.8919 -2.2734 H 0 0 4.7716 -1.4788 -3.3032 H 0 0 0.6653 -6.4605 -2.1072 H 0 0 2.8644 -6.8265 -1.3222 H 0 0 3.0478 -5.0633 -0.7901 H 0 0 -1.6866 -6.0900 -0.8704 H 0 0 -1.9525 -5.8472 -2.6111 H 0 0 -2.9522 -4.9907 -1.4252 H 0 0 1.8733 3.8765 4.1603 H 0 0 2.8478 3.8388 2.6919 H 0 0 2.9293 2.5004 3.8609 H 0 0 -1.0406 5.3293 4.1806 H 0 0 -2.9847 2.1545 3.6325 H 0 0 -4.2100 1.7355 2.4730 H 0 0 -4.6378 5.1357 2.6585 H 0 0 -3.2626 2.9903 -0.5583 H 0 0 -4.3612 2.3677 -1.7521 H 0 0 -2.4907 2.6625 -3.0173 H 0 0 -2.3552 0.9579 -2.6777 H 0 0 0.8173 1.4691 -1.6747 H 0 0 -6.1836 -0.6410 -0.5664 H 0 0 -5.0824 -1.5080 0.5165 H 0 0 -5.3956 -2.1269 -1.1092 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 77 > 7.09926999999999 > 129.86773 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0588 2.7179 2.6934 C 0 0 -0.6285 1.6599 1.9318 C 0 0 0.3781 1.1454 1.1291 N 0 0 1.6046 1.7355 1.3442 C 0 0 1.3605 2.7784 2.3445 C 0 0 2.8213 1.4790 0.8411 C 0 0 3.1391 0.3538 -0.0633 C 0 0 2.3520 -0.6361 -0.3622 N 0 0 3.1011 -1.4758 -1.1566 C 0 0 4.4166 -0.8846 -1.3287 C 0 0 4.4930 0.2729 -0.6563 C 0 0 2.6974 -2.6544 -1.6586 C 0 0 1.3962 -3.1970 -1.4790 C 0 0 0.3154 -2.3509 -1.4307 N 0 0 -0.8499 -3.0643 -1.3553 C 0 0 -0.5275 -4.4129 -1.3216 C 0 0 0.9027 -4.4934 -1.4188 C 0 0 -2.0749 -2.3659 -1.4265 C 0 0 -2.4139 -1.3375 -0.6335 C 0 0 -1.7542 -0.7453 0.4273 N 0 0 -2.5961 0.1959 1.1479 C 0 0 2 0 0 0 -3.5444 0.6750 0.0060 C 0 0 2 0 0 0 -3.7539 -0.6292 -0.8142 C 0 0 2 0 0 0 -1.9298 1.2784 1.9968 C 0 0 5.5998 1.2614 -0.5509 C 0 0 6.4582 1.0318 0.6846 C 0 0 5.4898 -1.5227 -2.1462 C 0 0 1.7469 -5.6499 -1.4520 C 0 0 1.4364 -6.8575 -1.9387 C 0 0 -1.5059 -5.5312 -1.2184 C 0 0 2.4189 3.7017 2.8529 C 0 0 -0.4690 3.6542 3.6838 C 0 0 -0.4949 3.4528 4.8867 O 0 0 -0.8681 4.7902 3.0701 O 0 0 -2.9181 1.8296 3.0223 C 0 0 -3.9128 2.8116 2.4513 C 0 0 -3.3111 3.8788 1.8784 O 0 0 -5.1274 2.6791 2.5219 O 0 0 -2.9325 1.7938 -0.8720 C 0 0 -3.9569 2.4065 -1.8251 C 0 0 -3.3444 3.5494 -2.5880 C 0 0 -2.6449 3.1010 -3.6591 O 0 0 -3.4409 4.7276 -2.2763 O 0 0 -3.9351 -0.4123 -1.8722 H 0 0 -4.9212 -1.4606 -0.2775 C 0 0 -4.4939 1.0298 0.4224 H 0 0 0.2380 0.3925 0.4733 H 0 0 3.6648 2.0846 1.1543 H 0 0 3.3967 -3.2619 -2.2273 H 0 0 0.3692 -1.3430 -1.4962 H 0 0 -2.7884 -2.7129 -2.1702 H 0 0 -0.9575 -1.2069 0.8484 H 0 0 -3.1822 -0.4235 1.8418 H 0 0 5.1996 2.2815 -0.5434 H 0 0 6.2394 1.2100 -1.4394 H 0 0 6.9225 0.0398 0.6635 H 0 0 5.8713 1.1118 1.6053 H 0 0 7.2591 1.7769 0.7302 H 0 0 5.7306 -2.5181 -1.7581 H 0 0 6.4174 -0.9433 -2.1399 H 0 0 5.1719 -1.6221 -3.1892 H 0 0 2.7599 -5.5304 -1.0711 H 0 0 2.1728 -7.6545 -1.9204 H 0 0 0.4734 -7.0850 -2.3790 H 0 0 -2.4655 -5.1878 -0.8181 H 0 0 -1.1391 -6.3135 -0.5467 H 0 0 -1.6894 -5.9682 -2.2049 H 0 0 3.2213 3.1376 3.3400 H 0 0 2.0350 4.4157 3.5876 H 0 0 2.8487 4.2837 2.0307 H 0 0 -1.2115 5.4506 3.7089 H 0 0 -2.4514 2.2838 3.8935 H 0 0 -3.4914 0.9960 3.4498 H 0 0 -3.9628 4.5173 1.5182 H 0 0 -2.0764 1.4152 -1.4446 H 0 0 -2.5360 2.5983 -0.2455 H 0 0 -4.8183 2.7970 -1.2707 H 0 0 -4.3509 1.6776 -2.5404 H 0 0 -2.2292 3.8361 -4.1581 H 0 0 -5.8557 -0.8933 -0.3425 H 0 0 -4.7784 -1.7551 0.7675 H 0 0 -5.0490 -2.3768 -0.8642 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 78 > 7.20355000000001 > 129.97201 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0656 2.5744 2.7643 C 0 0 -0.7496 1.5877 1.9129 C 0 0 0.2694 1.0891 1.1189 N 0 0 1.5017 1.6326 1.4095 C 0 0 1.2496 2.6172 2.4665 C 0 0 2.7246 1.3756 0.9221 C 0 0 3.0252 0.3012 -0.0476 C 0 0 2.2428 -0.6885 -0.3592 N 0 0 2.9733 -1.4800 -1.2180 C 0 0 4.2718 -0.8596 -1.4127 C 0 0 4.3558 0.2690 -0.6936 C 0 0 2.5625 -2.6404 -1.7559 C 0 0 1.2703 -3.1920 -1.5452 C 0 0 0.1910 -2.3402 -1.5480 N 0 0 -0.9820 -3.0411 -1.4640 C 0 0 -0.6665 -4.3869 -1.3814 C 0 0 0.7674 -4.4787 -1.4150 C 0 0 -2.1941 -2.3265 -1.5796 C 0 0 -2.5336 -1.2960 -0.7896 C 0 0 -1.8928 -0.7413 0.3035 N 0 0 -2.7246 0.2310 0.9908 C 0 0 2 0 0 0 -3.5733 0.7770 -0.1951 C 0 0 2 0 0 0 -3.8294 -0.5186 -1.0216 C 0 0 2 0 0 0 -2.0638 1.2534 1.9072 C 0 0 5.4467 1.2744 -0.5892 C 0 0 6.3744 0.9935 0.5836 C 0 0 5.3214 -1.4417 -2.2989 C 0 0 1.5128 -5.7010 -1.3691 C 0 0 2.7666 -5.8661 -0.9288 C 0 0 -1.6318 -5.5175 -1.2915 C 0 0 2.3145 3.4682 3.0754 C 0 0 -0.6223 3.4491 3.7945 C 0 0 -0.8002 3.1317 4.9584 O 0 0 -0.8729 4.6686 3.2662 O 0 0 -3.0648 1.7892 2.9315 C 0 0 -3.5701 3.2038 2.7493 C 0 0 -3.4653 3.6599 1.4844 O 0 0 -4.0717 3.8581 3.6557 O 0 0 -2.8251 1.8281 -1.0565 C 0 0 -3.7619 2.5441 -2.0339 C 0 0 -3.0369 3.6017 -2.8294 C 0 0 -3.9091 4.2541 -3.6401 O 0 0 -1.8425 3.8534 -2.7765 O 0 0 -3.9583 -0.2938 -2.0859 H 0 0 -5.0600 -1.2833 -0.5312 C 0 0 -4.5080 1.2130 0.1776 H 0 0 0.1311 0.3829 0.4125 H 0 0 3.5782 1.9343 1.2904 H 0 0 3.2401 -3.2166 -2.3800 H 0 0 0.2520 -1.3365 -1.6590 H 0 0 -2.8804 -2.6452 -2.3602 H 0 0 -1.1264 -1.2308 0.7482 H 0 0 -3.3785 -0.3750 1.6339 H 0 0 5.0279 2.2830 -0.5000 H 0 0 6.0377 1.2879 -1.5124 H 0 0 6.8578 0.0161 0.4794 H 0 0 5.8361 1.0057 1.5368 H 0 0 7.1609 1.7536 0.6317 H 0 0 6.2395 -0.8468 -2.3009 H 0 0 4.9649 -1.4993 -3.3327 H 0 0 5.5922 -2.4493 -1.9660 H 0 0 0.9942 -6.6007 -1.6952 H 0 0 3.2159 -6.8541 -0.9312 H 0 0 3.3676 -5.0511 -0.5433 H 0 0 -1.3671 -6.1852 -0.4652 H 0 0 -1.6264 -6.0951 -2.2214 H 0 0 -2.6535 -5.1655 -1.1174 H 0 0 1.9263 4.1306 3.8549 H 0 0 2.7825 4.1014 2.3143 H 0 0 3.0884 2.8460 3.5372 H 0 0 -1.2378 5.2881 3.9336 H 0 0 -2.6345 1.6994 3.9342 H 0 0 -3.9629 1.1593 2.9562 H 0 0 -3.8196 4.5696 1.3905 H 0 0 -2.0038 1.3612 -1.6155 H 0 0 -2.3523 2.5828 -0.4223 H 0 0 -4.5684 3.0330 -1.4759 H 0 0 -4.1983 1.8328 -2.7417 H 0 0 -3.4638 4.9480 -4.1715 H 0 0 -5.9564 -0.6605 -0.6205 H 0 0 -4.9700 -1.5965 0.5138 H 0 0 -5.2210 -2.1850 -1.1322 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 79 > 7.35504 > 130.1235 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0914 3.2685 2.2691 C 0 0 -0.7619 2.1112 1.6527 C 0 0 0.2665 1.4587 0.9977 N 0 0 1.4952 2.0496 1.1885 C 0 0 1.2284 3.2473 1.9908 C 0 0 2.7233 1.6820 0.7962 C 0 0 3.0276 0.4300 0.0712 C 0 0 2.1706 -0.4712 -0.3100 N 0 0 2.9175 -1.4636 -0.9032 C 0 0 4.3166 -1.0687 -0.8531 C 0 0 4.4396 0.1202 -0.2462 C 0 0 2.4565 -2.6122 -1.4237 C 0 0 1.0953 -3.0237 -1.4744 C 0 0 0.0761 -2.1041 -1.3880 N 0 0 -1.1399 -2.7198 -1.5404 C 0 0 -0.9143 -4.0794 -1.7090 C 0 0 0.5052 -4.2647 -1.6806 C 0 0 -2.3279 -1.9538 -1.5875 C 0 0 -2.6400 -0.9282 -0.7804 C 0 0 -1.9560 -0.3368 0.2631 N 0 0 -2.7622 0.6215 0.9990 C 0 0 2 0 0 0 -3.8007 1.0513 -0.0871 C 0 0 2 0 0 0 -3.9960 -0.2420 -0.9126 C 0 0 2 0 0 0 -2.0705 1.7660 1.7308 C 0 0 5.6447 0.9504 0.0239 C 0 0 6.1493 0.7836 1.4501 C 0 0 5.4178 -1.9152 -1.4002 C 0 0 1.2548 -5.4760 -1.8266 C 0 0 0.9422 -6.5176 -2.6072 C 0 0 -1.9683 -5.1188 -1.8890 C 0 0 2.2780 4.2378 2.3714 C 0 0 -0.6731 4.3988 2.9883 C 0 0 -0.6396 4.5500 4.1978 O 0 0 -1.2016 5.2730 2.1026 O 0 0 -3.0652 2.4941 2.6323 C 0 0 -2.8697 2.2080 4.1066 C 0 0 -2.3891 0.9646 4.3441 O 0 0 -3.1759 2.9910 4.9966 O 0 0 -3.4277 2.2865 -0.9528 C 0 0 -2.1497 2.2404 -1.7962 C 0 0 -2.3244 1.5591 -3.1292 C 0 0 -1.2050 0.8702 -3.4647 O 0 0 -3.3140 1.6333 -3.8425 O 0 0 -4.2373 -0.0176 -1.9554 H 0 0 -5.1210 -1.1104 -0.3375 C 0 0 -4.7447 1.3155 0.4098 H 0 0 0.1460 0.6083 0.4700 H 0 0 3.5715 2.3035 1.0604 H 0 0 3.1733 -3.3188 -1.8364 H 0 0 0.2058 -1.1075 -1.2769 H 0 0 -3.0711 -2.2765 -2.3135 H 0 0 -1.1668 -0.8160 0.6775 H 0 0 -3.2882 0.0329 1.7646 H 0 0 5.4331 2.0065 -0.1754 H 0 0 6.4532 0.6853 -0.6664 H 0 0 6.4176 -0.2585 1.6553 H 0 0 5.3979 1.0910 2.1850 H 0 0 7.0416 1.3990 1.6065 H 0 0 5.4198 -2.9019 -0.9240 H 0 0 6.4051 -1.4773 -1.2280 H 0 0 5.3008 -2.0488 -2.4808 H 0 0 2.1899 -5.5471 -1.2735 H 0 0 1.5987 -7.3810 -2.6479 H 0 0 0.0569 -6.5377 -3.2317 H 0 0 -1.7083 -6.0391 -1.3555 H 0 0 -2.0946 -5.3503 -2.9514 H 0 0 -2.9349 -4.7852 -1.4995 H 0 0 3.0423 3.7635 2.9952 H 0 0 1.8729 5.0806 2.9382 H 0 0 2.7604 4.6513 1.4794 H 0 0 -1.5912 6.0546 2.5493 H 0 0 -4.0960 2.1982 2.4079 H 0 0 -3.0351 3.5716 2.4572 H 0 0 -2.2953 0.7843 5.3035 H 0 0 -3.3471 3.1509 -0.2822 H 0 0 -4.2834 2.5080 -1.6050 H 0 0 -1.3295 1.7739 -1.2502 H 0 0 -1.8330 3.2667 -2.0227 H 0 0 -1.2941 0.4301 -4.3366 H 0 0 -6.0738 -0.5698 -0.3655 H 0 0 -4.9299 -1.4020 0.7012 H 0 0 -5.2478 -2.0285 -0.9221 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 80 > 7.58090999999999 > 130.34937 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1417 2.6701 2.7277 C 0 0 -0.8577 1.6699 1.9149 C 0 0 0.1424 1.1467 1.1110 N 0 0 1.3754 1.7232 1.3227 C 0 0 1.1584 2.7236 2.3707 C 0 0 2.5753 1.4849 0.7726 C 0 0 2.8457 0.4091 -0.2038 C 0 0 2.0600 -0.5883 -0.4807 N 0 0 2.7595 -1.3719 -1.3716 C 0 0 4.0424 -0.7399 -1.6227 C 0 0 4.1473 0.3892 -0.9071 C 0 0 2.3365 -2.5352 -1.8931 C 0 0 1.0622 -3.1015 -1.6233 C 0 0 -0.0271 -2.2633 -1.5753 N 0 0 -1.1851 -2.9804 -1.4384 C 0 0 -0.8480 -4.3219 -1.3704 C 0 0 0.5835 -4.3949 -1.4705 C 0 0 -2.4132 -2.2871 -1.4993 C 0 0 -2.7352 -1.2532 -0.7061 C 0 0 -2.0508 -0.6656 0.3423 N 0 0 -2.8643 0.2916 1.0713 C 0 0 2 0 0 0 -3.8408 0.7693 -0.0438 C 0 0 2 0 0 0 -4.0662 -0.5251 -0.8741 C 0 0 2 0 0 0 -2.1773 1.3511 1.9322 C 0 0 5.2332 1.4040 -0.8496 C 0 0 6.2037 1.1404 0.2922 C 0 0 5.0579 -1.3132 -2.5534 C 0 0 1.3460 -5.6075 -1.4599 C 0 0 2.6221 -5.7566 -1.0827 C 0 0 -1.7929 -5.4657 -1.2364 C 0 0 2.2442 3.5834 2.9291 C 0 0 -0.6261 3.5103 3.8209 C 0 0 -1.0037 4.6638 3.7048 O 0 0 -0.5360 2.8282 4.9861 O 0 0 -3.1719 1.9553 2.9225 C 0 0 -3.9937 3.0813 2.3438 C 0 0 -3.2268 4.1291 1.9622 O 0 0 -5.2135 3.0668 2.2487 O 0 0 -3.3606 1.9546 -0.9200 C 0 0 -2.1386 1.7323 -1.8145 C 0 0 -1.7473 2.9935 -2.5470 C 0 0 -0.5995 2.7893 -3.2435 O 0 0 -2.3565 4.0524 -2.5401 O 0 0 -4.2615 -0.2859 -1.9260 H 0 0 -5.2371 -1.3509 -0.3344 C 0 0 -4.7854 1.0854 0.4164 H 0 0 -0.0142 0.4272 0.4224 H 0 0 3.4339 2.0697 1.0845 H 0 0 2.9911 -3.1034 -2.5482 H 0 0 0.0153 -1.2590 -1.6883 H 0 0 -3.1347 -2.6335 -2.2353 H 0 0 -1.2524 -1.1357 0.7506 H 0 0 -3.4429 -0.3260 1.7743 H 0 0 4.8093 2.4099 -0.7543 H 0 0 5.7915 1.4145 -1.7928 H 0 0 6.6895 0.1650 0.1802 H 0 0 5.6997 1.1584 1.2637 H 0 0 6.9862 1.9059 0.3051 H 0 0 5.3513 -2.3185 -2.2328 H 0 0 5.9700 -0.7107 -2.5950 H 0 0 4.6577 -1.3740 -3.5708 H 0 0 0.8232 -6.5144 -1.7584 H 0 0 3.0826 -6.7392 -1.1062 H 0 0 3.2321 -4.9338 -0.7291 H 0 0 -2.8090 -5.1277 -1.0098 H 0 0 -1.4784 -6.1323 -0.4269 H 0 0 -1.8266 -6.0404 -2.1675 H 0 0 3.0344 2.9680 3.3721 H 0 0 1.8842 4.2593 3.7105 H 0 0 2.6845 4.2053 2.1426 H 0 0 -0.8332 3.3678 5.7496 H 0 0 -2.7225 2.2988 3.8523 H 0 0 -3.8733 1.1798 3.2580 H 0 0 -3.7652 4.8627 1.5960 H 0 0 -3.1754 2.8243 -0.2833 H 0 0 -4.2011 2.2468 -1.5650 H 0 0 -2.3479 0.9684 -2.5696 H 0 0 -1.2781 1.4253 -1.2180 H 0 0 -0.3229 3.5930 -3.7332 H 0 0 -6.1665 -0.7736 -0.3837 H 0 0 -5.0852 -1.6561 0.7063 H 0 0 -5.3802 -2.2600 -0.9286 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 81 > 7.63013000000001 > 130.39859 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0672 3.2271 2.3855 C 0 0 -0.6699 2.1619 1.6817 C 0 0 0.3326 1.4726 1.0195 N 0 0 1.5887 1.9974 1.2265 C 0 0 1.3856 3.1470 2.1117 C 0 0 2.7949 1.6176 0.7801 C 0 0 3.0403 0.4226 -0.0552 C 0 0 2.1739 -0.4995 -0.3534 N 0 0 2.8679 -1.4318 -1.0919 C 0 0 4.2409 -0.9759 -1.2247 C 0 0 4.4023 0.1922 -0.5872 C 0 0 2.3750 -2.5792 -1.5853 C 0 0 1.0247 -3.0023 -1.4549 C 0 0 0.0171 -2.0683 -1.4461 N 0 0 -1.2057 -2.6836 -1.4226 C 0 0 -0.9969 -4.0547 -1.3808 C 0 0 0.4234 -4.2536 -1.4157 C 0 0 -2.3735 -1.8973 -1.5366 C 0 0 -2.6508 -0.8149 -0.7930 C 0 0 -1.9585 -0.2142 0.2414 N 0 0 -2.7334 0.8130 0.9156 C 0 0 2 0 0 0 -3.6982 1.2647 -0.2255 C 0 0 2 0 0 0 -3.9534 -0.0509 -1.0031 C 0 0 2 0 0 0 -2.0054 1.9199 1.6770 C 0 0 5.5942 1.0747 -0.4694 C 0 0 6.3651 0.8272 0.8187 C 0 0 5.2790 -1.7424 -1.9745 C 0 0 1.1687 -5.4771 -1.4127 C 0 0 0.7786 -6.6593 -1.9041 C 0 0 -2.0668 -5.0898 -1.3224 C 0 0 2.4951 4.0190 2.5995 C 0 0 -0.4298 4.2805 3.2674 C 0 0 -0.6927 5.4177 2.9123 O 0 0 -0.5163 3.8134 4.5327 O 0 0 -3.0103 2.7429 2.4811 C 0 0 -3.4573 2.0367 3.7416 C 0 0 -2.4283 1.4713 4.4159 O 0 0 -4.6153 2.0144 4.1377 O 0 0 -3.2066 2.4313 -1.1250 C 0 0 -1.8916 2.2743 -1.8932 C 0 0 -2.0231 1.5160 -3.1901 C 0 0 -0.9046 0.7870 -3.4326 O 0 0 -2.9772 1.5672 -3.9521 O 0 0 -4.1443 0.1451 -2.0627 H 0 0 -5.1503 -0.8194 -0.4325 C 0 0 -4.6411 1.6099 0.2203 H 0 0 0.1646 0.6798 0.4204 H 0 0 3.6721 2.1872 1.0664 H 0 0 3.0391 -3.2604 -2.1111 H 0 0 0.1567 -1.0682 -1.5077 H 0 0 -3.1089 -2.2301 -2.2656 H 0 0 -1.1984 -0.7108 0.6892 H 0 0 -3.3317 0.2739 1.6644 H 0 0 5.2967 2.1275 -0.5300 H 0 0 6.2681 0.9173 -1.3193 H 0 0 6.7279 -0.2051 0.8689 H 0 0 5.7464 1.0131 1.7025 H 0 0 7.2340 1.4909 0.8705 H 0 0 5.4021 -2.7439 -1.5485 H 0 0 6.2591 -1.2582 -1.9418 H 0 0 4.9977 -1.8431 -3.0279 H 0 0 2.1722 -5.4396 -0.9923 H 0 0 1.4451 -7.5144 -1.8522 H 0 0 -0.1821 -6.8117 -2.3799 H 0 0 -3.0158 -4.6664 -0.9776 H 0 0 -1.7993 -5.8904 -0.6259 H 0 0 -2.2318 -5.5223 -2.3140 H 0 0 3.2267 3.4312 3.1640 H 0 0 2.1431 4.8164 3.2607 H 0 0 3.0062 4.4978 1.7575 H 0 0 -0.8340 4.5008 5.1564 H 0 0 -3.9041 2.9287 1.8755 H 0 0 -2.6674 3.7377 2.7515 H 0 0 -2.7291 1.0356 5.2416 H 0 0 -3.1085 3.3210 -0.4901 H 0 0 -4.0118 2.6694 -1.8322 H 0 0 -1.1229 1.8111 -1.2740 H 0 0 -1.5183 3.2693 -2.1655 H 0 0 -0.9675 0.2936 -4.2780 H 0 0 -6.0634 -0.2199 -0.5143 H 0 0 -5.0111 -1.0787 0.6225 H 0 0 -5.3158 -1.7516 -0.9836 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 82 > 7.64267000000001 > 130.41113 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1266 2.7266 2.7937 C 0 0 -0.8266 1.7807 1.9039 C 0 0 0.2070 1.1798 1.2077 N 0 0 1.4497 1.6706 1.5381 C 0 0 1.2054 2.6695 2.5813 C 0 0 2.6704 1.3690 1.0723 C 0 0 2.9348 0.3250 0.0598 C 0 0 2.1106 -0.6080 -0.3149 N 0 0 2.8115 -1.3774 -1.2163 C 0 0 4.1401 -0.8086 -1.3630 C 0 0 4.2703 0.2676 -0.5741 C 0 0 2.3583 -2.4819 -1.8306 C 0 0 1.0486 -3.0060 -1.6643 C 0 0 -0.0188 -2.1431 -1.6020 N 0 0 -1.1956 -2.8414 -1.5415 C 0 0 -0.8914 -4.1957 -1.5347 C 0 0 0.5367 -4.2959 -1.6332 C 0 0 -2.4198 -2.1364 -1.5889 C 0 0 -2.7317 -1.0843 -0.8158 C 0 0 -2.0232 -0.4550 0.1917 N 0 0 -2.8353 0.4941 0.9303 C 0 0 2 0 0 0 -3.8706 0.9198 -0.1523 C 0 0 2 0 0 0 -4.0920 -0.4000 -0.9426 C 0 0 2 0 0 0 -2.1609 1.5619 1.7870 C 0 0 5.4072 1.2105 -0.3989 C 0 0 6.2921 0.8280 0.7783 C 0 0 5.1711 -1.3841 -2.2754 C 0 0 1.3650 -5.4633 -1.6874 C 0 0 1.0352 -6.6624 -2.1823 C 0 0 -1.8855 -5.3022 -1.4495 C 0 0 2.2964 3.4152 3.2766 C 0 0 -0.6661 3.5753 3.8563 C 0 0 -1.0175 3.1776 4.9547 O 0 0 -0.6789 4.8656 3.4519 O 0 0 -3.1941 2.2789 2.6549 C 0 0 -3.4409 3.7201 2.2628 C 0 0 -4.4887 4.2153 2.9728 O 0 0 -2.8048 4.3810 1.4567 O 0 0 -3.5116 2.1099 -1.0779 C 0 0 -2.4550 1.9412 -2.1716 C 0 0 -1.0312 2.0830 -1.7124 C 0 0 -0.8132 3.2847 -1.1257 O 0 0 -0.1581 1.2468 -1.8973 O 0 0 -4.3453 -0.1967 -1.9894 H 0 0 -5.2121 -1.2480 -0.3321 C 0 0 -4.8009 1.2100 0.3549 H 0 0 0.0674 0.5047 0.4725 H 0 0 3.5387 1.8876 1.4638 H 0 0 3.0224 -3.0466 -2.4798 H 0 0 0.0515 -1.1349 -1.6462 H 0 0 -3.1671 -2.5113 -2.2848 H 0 0 -1.2256 -0.9260 0.6006 H 0 0 -3.3768 -0.1265 1.6621 H 0 0 5.0369 2.2337 -0.2705 H 0 0 6.0201 1.2379 -1.3072 H 0 0 6.7272 -0.1674 0.6380 H 0 0 5.7335 0.8241 1.7198 H 0 0 7.1149 1.5432 0.8786 H 0 0 6.1162 -0.8349 -2.2337 H 0 0 4.8234 -1.3609 -3.3136 H 0 0 5.3910 -2.4220 -2.0037 H 0 0 2.3830 -5.3610 -1.3148 H 0 0 1.7620 -7.4685 -2.1781 H 0 0 0.0655 -6.8746 -2.6153 H 0 0 -1.5305 -6.0983 -0.7877 H 0 0 -2.0729 -5.7226 -2.4424 H 0 0 -2.8413 -4.9519 -1.0461 H 0 0 1.9188 4.0770 4.0615 H 0 0 2.8499 4.0370 2.5651 H 0 0 2.9965 2.7202 3.7523 H 0 0 -1.0235 5.4641 4.1484 H 0 0 -2.9135 2.2258 3.7092 H 0 0 -4.1609 1.7636 2.5904 H 0 0 -4.6673 5.1537 2.7499 H 0 0 -3.2768 2.9851 -0.4715 H 0 0 -4.4436 2.3691 -1.6008 H 0 0 -2.6050 2.7197 -2.9315 H 0 0 -2.5596 0.9931 -2.7057 H 0 0 0.1210 3.3901 -0.8457 H 0 0 -6.1598 -0.6994 -0.3508 H 0 0 -5.0045 -1.5263 0.7065 H 0 0 -5.3546 -2.1735 -0.9005 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 83 > 7.65006 > 130.41852 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2005 3.1227 2.3282 C 0 0 -0.8740 2.0280 1.6087 C 0 0 0.1763 1.3238 1.0493 N 0 0 1.4123 1.8326 1.3764 C 0 0 1.1384 3.0126 2.2013 C 0 0 2.6482 1.4272 1.0512 C 0 0 2.9430 0.2407 0.2188 C 0 0 2.0834 -0.6401 -0.2017 N 0 0 2.8201 -1.5674 -0.9036 C 0 0 4.2145 -1.1577 -0.8725 C 0 0 4.3452 -0.0169 -0.1808 C 0 0 2.3499 -2.6784 -1.4926 C 0 0 0.9869 -3.0809 -1.5129 C 0 0 -0.0115 -2.1361 -1.5449 N 0 0 -1.2375 -2.7397 -1.6510 C 0 0 -1.0400 -4.1137 -1.6664 C 0 0 0.3758 -4.3253 -1.5974 C 0 0 -2.4014 -1.9503 -1.7988 C 0 0 -2.7193 -0.8873 -1.0432 C 0 0 -2.0583 -0.2954 0.0162 N 0 0 -2.8778 0.6730 0.7186 C 0 0 2 0 0 0 -3.8516 1.1317 -0.4107 C 0 0 2 0 0 0 -4.0466 -0.1599 -1.2479 C 0 0 2 0 0 0 -2.2027 1.7700 1.5327 C 0 0 5.5558 0.7820 0.1523 C 0 0 5.7028 2.0011 -0.7463 C 0 0 5.2993 -1.9316 -1.5452 C 0 0 1.1070 -5.5572 -1.6004 C 0 0 0.7602 -6.6940 -2.2162 C 0 0 -2.1174 -5.1407 -1.7434 C 0 0 2.2047 3.9226 2.7151 C 0 0 -0.7798 4.3010 2.9758 C 0 0 -0.7879 4.4788 4.1843 O 0 0 -1.2374 5.1929 2.0641 O 0 0 -3.2430 2.5410 2.3426 C 0 0 -3.1797 2.3349 3.8449 C 0 0 -2.8949 1.0702 4.2346 O 0 0 -3.4362 3.2264 4.6470 O 0 0 -3.4352 2.3595 -1.2641 C 0 0 -2.3475 2.2020 -2.3291 C 0 0 -0.9588 2.4726 -1.8221 C 0 0 -0.1290 1.4358 -2.0939 O 0 0 -0.6058 3.5026 -1.2655 O 0 0 -4.2227 0.0728 -2.3041 H 0 0 -5.2280 -0.9895 -0.7331 C 0 0 -4.8074 1.4127 0.0527 H 0 0 0.0596 0.5162 0.4589 H 0 0 3.5036 1.9862 1.4133 H 0 0 3.0499 -3.3569 -1.9742 H 0 0 0.1398 -1.1360 -1.5373 H 0 0 -3.1164 -2.2840 -2.5479 H 0 0 -1.3136 -0.8062 0.4741 H 0 0 -3.4646 0.0844 1.4395 H 0 0 5.5306 1.0917 1.2028 H 0 0 6.4580 0.1675 0.0579 H 0 0 5.7861 1.7079 -1.7984 H 0 0 4.8500 2.6806 -0.6496 H 0 0 6.6070 2.5579 -0.4798 H 0 0 6.2737 -1.4416 -1.4649 H 0 0 5.0866 -2.0454 -2.6136 H 0 0 5.3951 -2.9275 -1.1000 H 0 0 2.0606 -5.5654 -1.0751 H 0 0 1.4087 -7.5623 -2.1571 H 0 0 -0.1462 -6.7927 -2.8011 H 0 0 -1.8951 -5.9930 -1.0939 H 0 0 -3.0817 -4.7348 -1.4204 H 0 0 -2.2292 -5.4980 -2.7717 H 0 0 2.7956 4.3305 1.8881 H 0 0 2.8760 3.3835 3.3918 H 0 0 1.7994 4.7729 3.2713 H 0 0 -1.1500 4.9250 1.1238 H 0 0 -3.1809 3.6086 2.1172 H 0 0 -4.2619 2.2541 2.0584 H 0 0 -2.7555 0.4134 3.5222 H 0 0 -4.3432 2.6606 -1.8064 H 0 0 -3.2028 3.2045 -0.6057 H 0 0 -2.3864 1.2332 -2.8325 H 0 0 -2.5160 2.9444 -3.1205 H 0 0 0.7836 1.6042 -1.7761 H 0 0 -5.0992 -1.2880 0.3128 H 0 0 -6.1584 -0.4165 -0.8078 H 0 0 -5.3539 -1.9019 -1.3260 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 84 > 7.77768 > 130.54614 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2315 2.6741 2.8595 C 0 0 -0.5154 1.7176 2.0239 C 0 0 0.4730 1.1459 1.2384 N 0 0 1.7345 1.6296 1.5083 C 0 0 1.5436 2.6454 2.5475 C 0 0 2.9402 1.3028 1.0191 C 0 0 3.1887 0.2023 0.0647 C 0 0 2.3455 -0.7292 -0.2660 N 0 0 3.0371 -1.5706 -1.1089 C 0 0 4.3830 -1.0486 -1.2680 C 0 0 4.5304 0.0718 -0.5460 C 0 0 2.5558 -2.6940 -1.6663 C 0 0 1.2239 -3.1583 -1.4949 C 0 0 0.2055 -2.2348 -1.4460 N 0 0 -1.0139 -2.8568 -1.4234 C 0 0 -0.7917 -4.2241 -1.4235 C 0 0 0.6319 -4.4128 -1.4495 C 0 0 -2.1781 -2.0638 -1.5147 C 0 0 -2.4590 -1.0286 -0.7078 C 0 0 -1.7886 -0.5158 0.3862 N 0 0 -2.5726 0.4786 1.0985 C 0 0 2 0 0 0 -3.4326 1.0672 -0.0653 C 0 0 2 0 0 0 -3.7256 -0.2023 -0.9160 C 0 0 2 0 0 0 -1.8495 1.4695 2.0097 C 0 0 5.6912 0.9919 -0.4100 C 0 0 6.5488 0.6576 0.8016 C 0 0 5.4117 -1.7102 -2.1229 C 0 0 1.2903 -5.6845 -1.4788 C 0 0 2.5169 -5.9693 -1.0235 C 0 0 -1.8333 -5.2891 -1.4203 C 0 0 2.6570 3.4537 3.1277 C 0 0 -0.2510 3.5810 3.8988 C 0 0 -0.6258 4.7261 3.7115 O 0 0 -0.1766 2.9660 5.1015 O 0 0 -2.8360 2.1131 2.9809 C 0 0 -3.6172 3.2569 2.3786 C 0 0 -2.8132 4.2216 1.8748 O 0 0 -4.8391 3.3265 2.3737 O 0 0 -2.6867 2.1458 -0.8970 C 0 0 -3.6270 3.0644 -1.6809 C 0 0 -4.2224 2.4314 -2.9078 C 0 0 -3.2759 2.1956 -3.8489 O 0 0 -5.4085 2.1711 -3.0510 O 0 0 -3.8479 0.0404 -1.9752 H 0 0 -4.9808 -0.9348 -0.4365 C 0 0 -4.3596 1.4946 0.3330 H 0 0 0.2908 0.4463 0.5354 H 0 0 3.8209 1.8260 1.3755 H 0 0 3.2064 -3.3101 -2.2806 H 0 0 0.3366 -1.2328 -1.4913 H 0 0 -2.8913 -2.3339 -2.2901 H 0 0 -1.0471 -1.0499 0.8217 H 0 0 -3.2377 -0.1040 1.7522 H 0 0 5.3484 2.0309 -0.3498 H 0 0 6.3171 0.9464 -1.3085 H 0 0 6.9542 -0.3575 0.7299 H 0 0 5.9787 0.7301 1.7333 H 0 0 7.3924 1.3523 0.8689 H 0 0 5.5956 -2.7347 -1.7818 H 0 0 6.3719 -1.1869 -2.0977 H 0 0 5.0831 -1.7434 -3.1670 H 0 0 0.7201 -6.5192 -1.8825 H 0 0 2.8963 -6.9841 -1.0884 H 0 0 3.1624 -5.2292 -0.5653 H 0 0 -2.8255 -4.8847 -1.1959 H 0 0 -1.6078 -6.0475 -0.6638 H 0 0 -1.8788 -5.7769 -2.3993 H 0 0 3.3959 2.8050 3.6096 H 0 0 2.3091 4.1651 3.8824 H 0 0 3.1573 4.0335 2.3449 H 0 0 -0.4812 3.5482 5.8302 H 0 0 -2.3865 2.4549 3.9113 H 0 0 -3.5625 1.3588 3.3109 H 0 0 -3.3277 4.9675 1.4993 H 0 0 -1.9574 1.6807 -1.5709 H 0 0 -2.1110 2.7960 -0.2328 H 0 0 -3.0837 3.9595 -2.0085 H 0 0 -4.4425 3.4217 -1.0414 H 0 0 -3.6567 1.7880 -4.6559 H 0 0 -5.8571 -0.2830 -0.5196 H 0 0 -4.9011 -1.2617 0.6054 H 0 0 -5.1700 -1.8239 -1.0477 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 85 > 7.88648000000001 > 130.65494 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0573 2.5653 2.9614 C 0 0 -0.6243 1.6531 2.0263 C 0 0 0.4251 1.0648 1.3383 N 0 0 1.6641 1.5056 1.7490 C 0 0 1.3938 2.5017 2.7897 C 0 0 2.9040 1.1547 1.3764 C 0 0 3.2174 0.0713 0.4206 C 0 0 2.3803 -0.8121 -0.0356 N 0 0 3.1326 -1.6674 -0.8096 C 0 0 4.5091 -1.2030 -0.7938 C 0 0 4.6147 -0.0992 -0.0395 C 0 0 2.6794 -2.7650 -1.4373 C 0 0 1.3201 -3.1792 -1.4356 C 0 0 0.3301 -2.2287 -1.4858 N 0 0 -0.9006 -2.8212 -1.5737 C 0 0 -0.7184 -4.1962 -1.5540 C 0 0 0.6985 -4.4198 -1.4844 C 0 0 -2.0339 -1.9988 -1.7573 C 0 0 -2.3643 -0.9710 -0.9597 C 0 0 -1.7817 -0.4931 0.1984 N 0 0 -2.6097 0.4967 0.8654 C 0 0 2 0 0 0 -3.3602 1.1252 -0.3512 C 0 0 2 0 0 0 -3.5959 -0.1189 -1.2568 C 0 0 2 0 0 0 -1.9566 1.4538 1.8612 C 0 0 5.7985 0.7351 0.3025 C 0 0 5.8284 2.0376 -0.4838 C 0 0 5.5991 -1.8920 -1.5453 C 0 0 1.4232 -5.6549 -1.4598 C 0 0 1.0547 -6.8149 -2.0168 C 0 0 -1.8075 -5.2111 -1.6070 C 0 0 2.4622 3.2531 3.5134 C 0 0 -0.5054 3.4478 3.9814 C 0 0 -0.8059 4.6169 3.8089 O 0 0 -0.5977 2.7783 5.1535 O 0 0 -3.0218 2.1270 2.7241 C 0 0 -3.6562 3.3321 2.0703 C 0 0 -2.7412 4.2464 1.6732 O 0 0 -4.8636 3.4876 1.9432 O 0 0 -2.5364 2.2089 -1.0986 C 0 0 -3.4120 3.2159 -1.8475 C 0 0 -4.0988 2.6417 -3.0552 C 0 0 -3.2178 2.4203 -4.0611 O 0 0 -5.2955 2.4023 -3.1281 O 0 0 -3.6215 0.1537 -2.3163 H 0 0 -4.8979 -0.8425 -0.9066 C 0 0 -4.3120 1.5558 -0.0197 H 0 0 0.2999 0.3894 0.6004 H 0 0 3.7563 1.6445 1.8344 H 0 0 3.3770 -3.4060 -1.9700 H 0 0 0.4905 -1.2301 -1.5057 H 0 0 -2.6816 -2.2430 -2.5961 H 0 0 -1.0963 -1.0566 0.6863 H 0 0 -3.3362 -0.0902 1.4462 H 0 0 6.7254 0.1864 0.1024 H 0 0 5.8175 0.9464 1.3771 H 0 0 4.9499 2.6565 -0.2752 H 0 0 5.8620 1.8468 -1.5619 H 0 0 6.7178 2.6177 -0.2169 H 0 0 5.7487 -2.9069 -1.1622 H 0 0 6.5558 -1.3680 -1.4682 H 0 0 5.3536 -1.9539 -2.6109 H 0 0 2.3920 -5.6465 -0.9630 H 0 0 1.7026 -7.6824 -1.9406 H 0 0 0.1316 -6.9355 -2.5702 H 0 0 -1.6049 -6.0403 -0.9221 H 0 0 -1.9105 -5.6063 -2.6224 H 0 0 -2.7706 -4.7802 -1.3140 H 0 0 3.1215 2.5641 4.0515 H 0 0 2.0566 3.9542 4.2489 H 0 0 3.0650 3.8370 2.8098 H 0 0 -0.9563 3.3436 5.8705 H 0 0 -2.6744 2.4146 3.7147 H 0 0 -3.8256 1.4088 2.9338 H 0 0 -3.1624 5.0317 1.2633 H 0 0 -1.8206 1.7462 -1.7890 H 0 0 -1.9383 2.7880 -0.3901 H 0 0 -2.8035 4.0646 -2.1831 H 0 0 -4.1752 3.6362 -1.1824 H 0 0 -3.6563 2.0433 -4.8534 H 0 0 -5.7549 -0.1753 -1.0478 H 0 0 -4.9128 -1.1957 0.1296 H 0 0 -5.0458 -1.7134 -1.5544 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 86 > 8.0077 > 130.77616 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1330 2.6977 2.8837 C 0 0 -0.5910 1.7470 2.0217 C 0 0 0.4216 1.1585 1.2807 N 0 0 1.6765 1.6306 1.5980 C 0 0 1.4559 2.6539 2.6239 C 0 0 2.8967 1.2853 1.1608 C 0 0 3.1704 0.1702 0.2300 C 0 0 2.3201 -0.7334 -0.1567 N 0 0 3.0413 -1.6070 -0.9402 C 0 0 4.4114 -1.1299 -1.0095 C 0 0 4.5462 -0.0098 -0.2851 C 0 0 2.5685 -2.7256 -1.5140 C 0 0 1.2160 -3.1551 -1.4337 C 0 0 0.2126 -2.2173 -1.4277 N 0 0 -1.0134 -2.8252 -1.4494 C 0 0 -0.8131 -4.1978 -1.4375 C 0 0 0.6082 -4.4035 -1.4451 C 0 0 -2.1652 -2.0183 -1.5787 C 0 0 -2.4632 -0.9804 -0.7818 C 0 0 -1.8265 -0.4737 0.3352 N 0 0 -2.6248 0.5311 1.0178 C 0 0 2 0 0 0 -3.4347 1.1257 -0.1782 C 0 0 2 0 0 0 -3.7150 -0.1433 -1.0326 C 0 0 2 0 0 0 -1.9268 1.5181 1.9521 C 0 0 5.7258 0.8711 -0.0728 C 0 0 6.4791 0.5223 1.2026 C 0 0 5.4740 -1.8299 -1.7891 C 0 0 1.3485 -5.6296 -1.4601 C 0 0 0.9635 -6.7953 -1.9933 C 0 0 -1.8906 -5.2264 -1.4323 C 0 0 2.5546 3.4481 3.2502 C 0 0 -0.3780 3.6039 3.9100 C 0 0 -0.7131 4.7607 3.7205 O 0 0 -0.3770 2.9731 5.1070 O 0 0 -2.9447 2.1849 2.8749 C 0 0 -3.6693 3.3464 2.2365 C 0 0 -2.8201 4.2988 1.7867 O 0 0 -4.8873 3.4382 2.1604 O 0 0 -2.6446 2.1936 -0.9837 C 0 0 -3.5406 3.0847 -1.8474 C 0 0 -3.9248 2.4482 -3.1557 C 0 0 -5.2718 2.3876 -3.2923 O 0 0 -3.1348 2.0374 -3.9936 O 0 0 -3.8067 0.0964 -2.0950 H 0 0 -4.9902 -0.8639 -0.5876 C 0 0 -4.3694 1.5670 0.1853 H 0 0 0.2611 0.4562 0.5753 H 0 0 3.7676 1.8012 1.5504 H 0 0 3.2460 -3.3726 -2.0654 H 0 0 0.3591 -1.2169 -1.4585 H 0 0 -2.8547 -2.2818 -2.3774 H 0 0 -1.1094 -1.0179 0.7985 H 0 0 -3.3190 -0.0425 1.6488 H 0 0 5.4168 1.9221 -0.0485 H 0 0 6.4145 0.7931 -0.9217 H 0 0 6.8535 -0.5067 1.1711 H 0 0 5.8445 0.6249 2.0887 H 0 0 7.3388 1.1888 1.3259 H 0 0 6.4462 -1.3360 -1.7030 H 0 0 5.2146 -1.8613 -2.8524 H 0 0 5.6030 -2.8566 -1.4303 H 0 0 2.3441 -5.6080 -1.0195 H 0 0 1.6257 -7.6542 -1.9532 H 0 0 0.0119 -6.9290 -2.4926 H 0 0 -1.6426 -6.0507 -0.7564 H 0 0 -2.0407 -5.6260 -2.4401 H 0 0 -2.8429 -4.8065 -1.0916 H 0 0 3.2631 2.7896 3.7635 H 0 0 2.1848 4.1649 3.9895 H 0 0 3.0961 4.0203 2.4895 H 0 0 -0.6980 3.5557 5.8278 H 0 0 -2.5337 2.5164 3.8266 H 0 0 -3.7040 1.4484 3.1696 H 0 0 -3.2982 5.0551 1.3847 H 0 0 -1.8667 1.7226 -1.5971 H 0 0 -2.1218 2.8627 -0.2949 H 0 0 -3.0086 4.0098 -2.1003 H 0 0 -4.4359 3.3862 -1.2919 H 0 0 -5.5340 1.9721 -4.1413 H 0 0 -5.8582 -0.2051 -0.6965 H 0 0 -4.9432 -1.1900 0.4565 H 0 0 -5.1692 -1.7525 -1.2026 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 87 > 8.02510999999998 > 130.79357 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1922 2.6524 2.7185 C 0 0 -0.8712 1.6206 1.9139 C 0 0 0.1538 1.1054 1.1365 N 0 0 1.3709 1.7091 1.3625 C 0 0 1.1124 2.7285 2.3826 C 0 0 2.5883 1.4793 0.8487 C 0 0 2.9067 0.3840 -0.0914 C 0 0 2.1338 -0.6159 -0.3939 N 0 0 2.8759 -1.4131 -1.2369 C 0 0 4.1721 -0.7868 -1.4300 C 0 0 4.2442 0.3508 -0.7241 C 0 0 2.4810 -2.5830 -1.7656 C 0 0 1.2000 -3.1614 -1.5573 C 0 0 0.1032 -2.3334 -1.4918 N 0 0 -1.0537 -3.0640 -1.4343 C 0 0 -0.7076 -4.4052 -1.4256 C 0 0 0.7257 -4.4638 -1.4864 C 0 0 -2.2887 -2.3830 -1.5083 C 0 0 -2.6414 -1.3564 -0.7187 C 0 0 -1.9894 -0.7572 0.3438 N 0 0 -2.8327 0.1902 1.0523 C 0 0 2 0 0 0 -3.7919 0.6495 -0.0852 C 0 0 2 0 0 0 -3.9808 -0.6501 -0.9148 C 0 0 2 0 0 0 -2.1826 1.2699 1.9170 C 0 0 5.3320 1.3604 -0.6181 C 0 0 6.2213 1.1198 0.5933 C 0 0 5.2328 -1.3759 -2.2982 C 0 0 1.4957 -5.6710 -1.5229 C 0 0 2.7516 -5.8403 -1.0904 C 0 0 -1.6459 -5.5616 -1.3858 C 0 0 2.1676 3.6284 2.9375 C 0 0 -0.7169 3.5093 3.7794 C 0 0 -1.1288 4.6464 3.6239 O 0 0 -0.6216 2.8655 4.9658 O 0 0 -3.2048 1.8561 2.8906 C 0 0 -4.0581 2.9482 2.2923 C 0 0 -3.3221 4.0146 1.9021 O 0 0 -5.2764 2.8946 2.1905 O 0 0 -3.3083 1.8380 -0.9541 C 0 0 -2.0716 1.6263 -1.8238 C 0 0 -1.7005 2.9075 -2.5219 C 0 0 -0.9019 3.6752 -1.7401 O 0 0 -2.0845 3.2316 -3.6364 O 0 0 -4.1597 -0.4166 -1.9709 H 0 0 -5.1495 -1.4914 -0.3948 C 0 0 -4.7505 0.9540 0.3527 H 0 0 0.0255 0.3664 0.4629 H 0 0 3.4262 2.0889 1.1684 H 0 0 3.1715 -3.1517 -2.3828 H 0 0 0.1412 -1.3245 -1.5523 H 0 0 -2.9939 -2.7366 -2.2569 H 0 0 -1.1938 -1.2150 0.7710 H 0 0 -3.4149 -0.4331 1.7470 H 0 0 4.9101 2.3709 -0.5770 H 0 0 5.9536 1.3439 -1.5205 H 0 0 6.7044 0.1380 0.5400 H 0 0 5.6542 1.1682 1.5285 H 0 0 7.0087 1.8791 0.6384 H 0 0 5.5047 -2.3781 -1.9500 H 0 0 6.1488 -0.7781 -2.2999 H 0 0 4.8854 -1.4481 -3.3341 H 0 0 0.9952 -6.5561 -1.9112 H 0 0 3.2209 -6.8166 -1.1587 H 0 0 3.3336 -5.0411 -0.6470 H 0 0 -1.3265 -6.2928 -0.6360 H 0 0 -1.6777 -6.0556 -2.3622 H 0 0 -2.6629 -5.2494 -1.1289 H 0 0 2.9628 3.0442 3.4126 H 0 0 1.7776 4.3175 3.6925 H 0 0 2.6090 4.2388 2.1425 H 0 0 -0.9497 3.4162 5.7084 H 0 0 -2.7742 2.2248 3.8199 H 0 0 -3.8841 1.0625 3.2303 H 0 0 -3.8803 4.7267 1.5233 H 0 0 -3.1463 2.7119 -0.3172 H 0 0 -4.1390 2.1222 -1.6152 H 0 0 -2.2463 0.8712 -2.5972 H 0 0 -1.2059 1.2916 -1.2488 H 0 0 -0.6630 4.5191 -2.1795 H 0 0 -6.0864 -0.9286 -0.4659 H 0 0 -5.0143 -1.7884 0.6506 H 0 0 -5.2666 -2.4057 -0.9867 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 88 > 8.14716999999999 > 130.91563 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2274 2.6071 2.9116 C 0 0 -0.5045 1.7025 2.0065 C 0 0 0.5082 1.1020 1.2754 N 0 0 1.7697 1.5143 1.6451 C 0 0 1.5564 2.5088 2.7003 C 0 0 2.9877 1.1445 1.2223 C 0 0 3.2435 0.0741 0.2357 C 0 0 2.3837 -0.8077 -0.1794 N 0 0 3.0867 -1.6387 -1.0236 C 0 0 4.4577 -1.1636 -1.0912 C 0 0 4.6097 -0.0841 -0.3109 C 0 0 2.5969 -2.7188 -1.6538 C 0 0 1.2449 -3.1459 -1.5681 C 0 0 0.2521 -2.1942 -1.5324 N 0 0 -0.9840 -2.7799 -1.5939 C 0 0 -0.8005 -4.1524 -1.6387 C 0 0 0.6162 -4.3827 -1.6032 C 0 0 -2.1236 -1.9533 -1.7057 C 0 0 -2.4047 -0.9247 -0.8904 C 0 0 -1.7541 -0.4422 0.2297 N 0 0 -2.5458 0.5443 0.9454 C 0 0 2 0 0 0 -3.3715 1.1669 -0.2234 C 0 0 2 0 0 0 -3.6569 -0.0798 -1.1113 C 0 0 2 0 0 0 -1.8438 1.5065 1.9038 C 0 0 5.7959 0.7804 -0.0716 C 0 0 6.5743 0.3523 1.1639 C 0 0 5.5041 -1.8264 -1.9234 C 0 0 1.2401 -5.6712 -1.6520 C 0 0 2.4306 -6.0100 -1.1412 C 0 0 -1.8703 -5.1860 -1.7276 C 0 0 2.6662 3.2309 3.3919 C 0 0 -0.2790 3.5167 3.9376 C 0 0 -0.4896 3.2073 5.0989 O 0 0 -0.4272 4.7553 3.4176 O 0 0 -2.8653 2.1741 2.8221 C 0 0 -3.5634 3.3616 2.2014 C 0 0 -2.6944 4.2817 1.7239 O 0 0 -4.7790 3.5002 2.1649 O 0 0 -2.6009 2.2536 -1.0212 C 0 0 -3.5283 3.2594 -1.7056 C 0 0 -4.2493 2.6829 -2.8927 C 0 0 -5.5628 2.4888 -2.6209 O 0 0 -3.7228 2.4022 -3.9600 O 0 0 -3.7516 0.1913 -2.1671 H 0 0 -4.9296 -0.8107 -0.6780 C 0 0 -4.3039 1.5927 0.1647 H 0 0 0.3440 0.4289 0.5429 H 0 0 3.8674 1.6108 1.6531 H 0 0 3.2580 -3.3313 -2.2605 H 0 0 0.4136 -1.1957 -1.5306 H 0 0 -2.8239 -2.1978 -2.5013 H 0 0 -1.0425 -1.0061 0.6782 H 0 0 -3.2330 -0.0474 1.5679 H 0 0 5.4911 1.8288 0.0232 H 0 0 6.4661 0.7524 -0.9386 H 0 0 6.9486 -0.6717 1.0585 H 0 0 5.9566 0.3959 2.0665 H 0 0 7.4359 1.0109 1.3134 H 0 0 5.6305 -2.8723 -1.6242 H 0 0 6.4810 -1.3447 -1.8244 H 0 0 5.2294 -1.7973 -2.9830 H 0 0 0.6722 -6.4706 -2.1245 H 0 0 2.7883 -7.0308 -1.2312 H 0 0 3.0656 -5.3079 -0.6137 H 0 0 -2.8589 -4.7644 -1.5200 H 0 0 -1.6949 -5.9872 -1.0024 H 0 0 -1.8907 -5.6232 -2.7309 H 0 0 3.3373 2.5223 3.8884 H 0 0 2.3039 3.9219 4.1588 H 0 0 3.2473 3.8195 2.6744 H 0 0 -0.7502 5.3972 4.0853 H 0 0 -2.4631 2.4776 3.7860 H 0 0 -3.6414 1.4440 3.0879 H 0 0 -3.1560 5.0562 1.3374 H 0 0 -1.9342 1.7951 -1.7617 H 0 0 -1.9560 2.8307 -0.3529 H 0 0 -2.9452 4.1125 -2.0731 H 0 0 -4.2504 3.6744 -0.9932 H 0 0 -6.0401 2.0982 -3.3836 H 0 0 -5.7972 -0.1470 -0.7578 H 0 0 -4.8735 -1.1700 0.3547 H 0 0 -5.1169 -1.6790 -1.3194 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 89 > 8.23842999999999 > 131.00689 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2287 2.7931 2.6473 C 0 0 -0.8668 1.7020 1.8887 C 0 0 0.1763 1.1987 1.1273 N 0 0 1.3812 1.8207 1.3687 C 0 0 1.0817 2.8785 2.3368 C 0 0 2.6173 1.5809 0.9073 C 0 0 2.9823 0.4529 0.0243 C 0 0 2.2155 -0.5416 -0.3110 N 0 0 3.0053 -1.3758 -1.0709 C 0 0 4.3244 -0.7766 -1.1812 C 0 0 4.3626 0.3804 -0.5049 C 0 0 2.6362 -2.5566 -1.5933 C 0 0 1.3373 -3.1220 -1.4747 C 0 0 0.2390 -2.2979 -1.4307 N 0 0 -0.9144 -3.0354 -1.4183 C 0 0 -0.5664 -4.3784 -1.4240 C 0 0 0.8668 -4.4287 -1.4752 C 0 0 -2.1547 -2.3650 -1.5014 C 0 0 -2.5346 -1.3515 -0.7078 C 0 0 -1.9040 -0.7424 0.3614 N 0 0 -2.7763 0.1732 1.0769 C 0 0 2 0 0 0 -3.7529 0.6079 -0.0570 C 0 0 2 0 0 0 -3.8956 -0.6872 -0.9007 C 0 0 2 0 0 0 -2.1557 1.2773 1.9335 C 0 0 5.4593 1.3725 -0.3441 C 0 0 6.2489 1.1502 0.9376 C 0 0 5.4406 -1.4081 -1.9444 C 0 0 1.7319 -5.5694 -1.5193 C 0 0 1.4643 -6.7586 -2.0724 C 0 0 -1.5247 -5.5189 -1.3949 C 0 0 2.0990 3.8473 2.8438 C 0 0 -0.8148 3.7648 3.5679 C 0 0 -0.8775 3.6286 4.7787 O 0 0 -1.2149 4.8573 2.8800 O 0 0 -3.1575 1.7702 2.9764 C 0 0 -4.2245 2.6894 2.4353 C 0 0 -3.7109 3.8545 1.9805 O 0 0 -5.4201 2.4285 2.4268 O 0 0 -3.3177 1.8272 -0.9096 C 0 0 -2.0859 1.6685 -1.8042 C 0 0 -1.7329 2.9612 -2.5003 C 0 0 -0.6071 2.7970 -3.2420 O 0 0 -2.3508 4.0128 -2.4302 O 0 0 -4.0813 -0.4500 -1.9548 H 0 0 -5.0363 -1.5725 -0.3901 C 0 0 -4.7229 0.8693 0.3829 H 0 0 0.0804 0.4187 0.4961 H 0 0 3.4378 2.2093 1.2363 H 0 0 3.3686 -3.1528 -2.1318 H 0 0 0.2750 -1.2874 -1.4585 H 0 0 -2.8513 -2.7281 -2.2538 H 0 0 -1.0988 -1.1828 0.7891 H 0 0 -3.3370 -0.4698 1.7708 H 0 0 5.0571 2.3916 -0.3632 H 0 0 6.1470 1.3193 -1.1958 H 0 0 6.7177 0.1602 0.9458 H 0 0 5.6122 1.2305 1.8245 H 0 0 7.0429 1.8987 1.0250 H 0 0 5.6648 -2.4041 -1.5477 H 0 0 6.3651 -0.8260 -1.8876 H 0 0 5.1780 -1.5049 -3.0030 H 0 0 2.7238 -5.4514 -1.0862 H 0 0 2.2120 -7.5452 -2.0545 H 0 0 0.5262 -6.9797 -2.5666 H 0 0 -1.1617 -6.3206 -0.7445 H 0 0 -1.6706 -5.9190 -2.4030 H 0 0 -2.5024 -5.2106 -1.0102 H 0 0 2.9045 3.3219 3.3674 H 0 0 1.6759 4.5712 3.5467 H 0 0 2.5333 4.4172 2.0154 H 0 0 -1.5945 5.5430 3.4699 H 0 0 -2.7017 2.2469 3.8420 H 0 0 -3.6700 0.9035 3.4160 H 0 0 -4.4080 4.4520 1.6356 H 0 0 -3.1713 2.6923 -0.2558 H 0 0 -4.1668 2.0965 -1.5534 H 0 0 -2.2711 0.9198 -2.5807 H 0 0 -1.2168 1.3704 -1.2157 H 0 0 -0.3559 3.6215 -3.7103 H 0 0 -5.9911 -1.0393 -0.4513 H 0 0 -4.8886 -1.8798 0.6508 H 0 0 -5.1260 -2.4817 -0.9944 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 90 > 8.32594 > 131.0944 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0871 2.6325 2.8044 C 0 0 -0.8110 1.6381 1.9909 C 0 0 0.1838 1.1152 1.1793 N 0 0 1.4260 1.6640 1.4090 C 0 0 1.2171 2.6635 2.4592 C 0 0 2.6286 1.4044 0.8746 C 0 0 2.8962 0.3282 -0.1019 C 0 0 2.0942 -0.6485 -0.4036 N 0 0 2.7959 -1.4429 -1.2834 C 0 0 4.0990 -0.8400 -1.5000 C 0 0 4.2134 0.2819 -0.7746 C 0 0 2.3581 -2.5922 -1.8230 C 0 0 1.0653 -3.1309 -1.5873 C 0 0 -0.0040 -2.2673 -1.5426 N 0 0 -1.1812 -2.9578 -1.4388 C 0 0 -0.8784 -4.3083 -1.3914 C 0 0 0.5523 -4.4146 -1.4674 C 0 0 -2.3898 -2.2321 -1.5054 C 0 0 -2.7014 -1.2124 -0.6899 C 0 0 -2.0236 -0.6716 0.3877 N 0 0 -2.8274 0.2835 1.1298 C 0 0 2 0 0 0 -3.7735 0.8145 0.0119 C 0 0 2 0 0 0 -4.0108 -0.4476 -0.8624 C 0 0 2 0 0 0 -2.1287 1.3115 2.0206 C 0 0 5.3219 1.2695 -0.6842 C 0 0 6.2568 0.9766 0.4800 C 0 0 5.1227 -1.4320 -2.4098 C 0 0 1.2856 -5.6450 -1.4659 C 0 0 2.5467 -5.8323 -1.0563 C 0 0 -1.8531 -5.4306 -1.2959 C 0 0 2.3107 3.5130 3.0189 C 0 0 -0.5737 3.5180 3.8602 C 0 0 -0.6569 3.2151 5.0391 O 0 0 -0.8601 4.7328 3.3417 O 0 0 -3.1047 1.8622 3.0588 C 0 0 -4.0242 2.9352 2.5296 C 0 0 -3.3475 4.0399 2.1408 O 0 0 -5.2426 2.8356 2.4769 O 0 0 -3.2495 2.0180 -0.8116 C 0 0 -2.0410 1.7889 -1.7161 C 0 0 -1.5864 3.0926 -2.3156 C 0 0 -0.6997 3.7191 -1.5032 O 0 0 -1.9797 3.5464 -3.3804 O 0 0 -4.1786 -0.1718 -1.9101 H 0 0 -5.2116 -1.2611 -0.3719 C 0 0 -4.7201 1.1355 0.4633 H 0 0 0.0231 0.3912 0.4964 H 0 0 3.4934 1.9710 1.2027 H 0 0 3.0145 -3.1709 -2.4672 H 0 0 0.0649 -1.2623 -1.6351 H 0 0 -3.1047 -2.5399 -2.2646 H 0 0 -1.2419 -1.1698 0.7951 H 0 0 -3.4310 -0.3384 1.8071 H 0 0 4.9205 2.2851 -0.5940 H 0 0 5.9039 1.2712 -1.6129 H 0 0 6.7209 -0.0101 0.3750 H 0 0 5.7293 1.0027 1.4389 H 0 0 7.0575 1.7223 0.5163 H 0 0 6.0500 -0.8518 -2.4253 H 0 0 4.7460 -1.4769 -3.4370 H 0 0 5.3839 -2.4461 -2.0890 H 0 0 0.7507 -6.5317 -1.8012 H 0 0 2.9858 -6.8243 -1.0907 H 0 0 3.1639 -5.0321 -0.6653 H 0 0 -2.8642 -5.0720 -1.0791 H 0 0 -1.5685 -6.1207 -0.4950 H 0 0 -1.8851 -5.9856 -2.2389 H 0 0 3.0954 2.8898 3.4608 H 0 0 1.9578 4.1897 3.8028 H 0 0 2.7562 4.1323 2.2333 H 0 0 -1.1716 5.3599 4.0286 H 0 0 -2.6303 2.2332 3.9646 H 0 0 -3.7382 1.0455 3.4303 H 0 0 -3.9486 4.7387 1.8057 H 0 0 -3.0371 2.8539 -0.1384 H 0 0 -4.0766 2.3693 -1.4443 H 0 0 -2.2796 1.1122 -2.5435 H 0 0 -1.1946 1.3481 -1.1861 H 0 0 -0.4054 4.5771 -1.8764 H 0 0 -6.1262 -0.6607 -0.4227 H 0 0 -5.0885 -1.6002 0.6622 H 0 0 -5.3632 -2.1485 -0.9959 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 91 > 8.42116999999999 > 131.18963 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2135 2.6689 2.7678 C 0 0 -0.8731 1.6355 1.9490 C 0 0 0.1651 1.1378 1.1779 N 0 0 1.3743 1.7491 1.4243 C 0 0 1.0940 2.7597 2.4474 C 0 0 2.6010 1.5301 0.9280 C 0 0 2.9442 0.4374 -0.0065 C 0 0 2.1775 -0.5580 -0.3389 N 0 0 2.9471 -1.3604 -1.1521 C 0 0 4.2520 -0.7395 -1.2990 C 0 0 4.3021 0.3997 -0.5940 C 0 0 2.5695 -2.5321 -1.6892 C 0 0 1.2777 -3.1034 -1.5334 C 0 0 0.1792 -2.2800 -1.4940 N 0 0 -0.9725 -3.0180 -1.4438 C 0 0 -0.6229 -4.3601 -1.4178 C 0 0 0.8102 -4.4103 -1.4929 C 0 0 -2.2106 -2.3444 -1.5285 C 0 0 -2.5823 -1.3303 -0.7318 C 0 0 -1.9493 -0.7375 0.3453 N 0 0 -2.8108 0.1915 1.0563 C 0 0 2 0 0 0 -3.7653 0.6524 -0.0850 C 0 0 2 0 0 0 -3.9276 -0.6377 -0.9345 C 0 0 2 0 0 0 -2.1801 1.2688 1.9384 C 0 0 5.3882 1.4065 -0.4551 C 0 0 6.2438 1.1602 0.7788 C 0 0 5.3420 -1.3328 -2.1276 C 0 0 1.6783 -5.5492 -1.5231 C 0 0 1.3995 -6.7598 -2.0215 C 0 0 -1.5797 -5.4992 -1.3404 C 0 0 2.1332 3.6672 3.0189 C 0 0 -0.7591 3.5198 3.8232 C 0 0 -1.1839 4.6514 3.6628 O 0 0 -0.6653 2.8785 5.0110 O 0 0 -3.2142 1.8280 2.9146 C 0 0 -4.0897 2.9067 2.3247 C 0 0 -3.3770 3.9943 1.9502 O 0 0 -5.3058 2.8257 2.2165 O 0 0 -3.2911 1.8593 -0.9335 C 0 0 -2.0452 1.6772 -1.7970 C 0 0 -1.6553 2.9855 -2.4312 C 0 0 -2.3600 3.2073 -3.5675 O 0 0 -0.8288 3.7621 -1.9743 O 0 0 -4.0965 -0.3925 -1.9897 H 0 0 -5.0909 -1.5017 -0.4400 C 0 0 -4.7325 0.9369 0.3476 H 0 0 0.0527 0.4012 0.4990 H 0 0 3.4297 2.1431 1.2653 H 0 0 3.2837 -3.1109 -2.2691 H 0 0 0.2132 -1.2704 -1.5496 H 0 0 -2.9034 -2.6956 -2.2897 H 0 0 -1.1531 -1.1914 0.7753 H 0 0 -3.3928 -0.4461 1.7382 H 0 0 4.9680 2.4179 -0.4225 H 0 0 6.0338 1.3917 -1.3407 H 0 0 6.7274 0.1784 0.7343 H 0 0 5.6507 1.2044 1.6978 H 0 0 7.0299 1.9189 0.8492 H 0 0 6.2583 -0.7361 -2.0984 H 0 0 5.0324 -1.4083 -3.1753 H 0 0 5.5999 -2.3341 -1.7666 H 0 0 2.6836 -5.4116 -1.1280 H 0 0 2.1521 -7.5416 -1.9987 H 0 0 0.4473 -7.0043 -2.4758 H 0 0 -1.2088 -6.2782 -0.6672 H 0 0 -1.7365 -5.9326 -2.3330 H 0 0 -2.5533 -5.1784 -0.9553 H 0 0 2.9281 3.0887 3.5012 H 0 0 1.7268 4.3489 3.7720 H 0 0 2.5781 4.2850 2.2317 H 0 0 -1.0023 3.4276 5.7507 H 0 0 -2.7917 2.1991 3.8465 H 0 0 -3.8765 1.0182 3.2488 H 0 0 -3.9503 4.6972 1.5770 H 0 0 -3.1444 2.7271 -0.2841 H 0 0 -4.1215 2.1407 -1.5961 H 0 0 -2.1990 0.9388 -2.5909 H 0 0 -1.1862 1.3392 -1.2143 H 0 0 -2.1225 4.0636 -3.9830 H 0 0 -6.0343 -0.9501 -0.5128 H 0 0 -4.9627 -1.8135 0.6020 H 0 0 -5.1898 -2.4080 -1.0473 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 92 > 8.46147999999999 > 131.22994 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1079 2.6048 2.9968 C 0 0 -0.8218 1.7133 2.0634 C 0 0 0.2062 1.1480 1.3252 N 0 0 1.4566 1.5947 1.6900 C 0 0 1.2226 2.5488 2.7766 C 0 0 2.6798 1.2837 1.2366 C 0 0 2.9523 0.2646 0.2018 C 0 0 2.1246 -0.6508 -0.2055 N 0 0 2.8358 -1.4175 -1.1013 C 0 0 4.1758 -0.8670 -1.2085 C 0 0 4.2983 0.2050 -0.4118 C 0 0 2.3771 -2.5075 -1.7382 C 0 0 1.0502 -2.9965 -1.6070 C 0 0 0.0196 -2.0869 -1.5754 N 0 0 -1.1913 -2.7252 -1.5847 C 0 0 -0.9512 -4.0891 -1.5930 C 0 0 0.4752 -4.2592 -1.5908 C 0 0 -2.3620 -1.9437 -1.6925 C 0 0 -2.6728 -0.9284 -0.8711 C 0 0 -2.0355 -0.4411 0.2556 N 0 0 -2.8380 0.5391 0.9675 C 0 0 2 0 0 0 -3.6868 1.1353 -0.1954 C 0 0 2 0 0 0 -3.9367 -0.1047 -1.0962 C 0 0 2 0 0 0 -2.1576 1.4995 1.9436 C 0 0 5.4584 1.1010 -0.1562 C 0 0 5.3120 2.4431 -0.8582 C 0 0 5.2137 -1.4476 -2.1098 C 0 0 1.1518 -5.5215 -1.6197 C 0 0 2.3796 -5.7899 -1.1577 C 0 0 -1.9787 -5.1675 -1.6210 C 0 0 2.3187 3.2664 3.4939 C 0 0 -0.6238 3.4376 4.0814 C 0 0 -0.8700 3.0381 5.2078 O 0 0 -0.7340 4.7182 3.6637 O 0 0 -3.1926 2.1159 2.8840 C 0 0 -3.8985 3.3210 2.3126 C 0 0 -3.0427 4.3321 2.0382 O 0 0 -5.1076 3.3936 2.1386 O 0 0 -3.0731 2.3342 -0.9694 C 0 0 -1.7215 2.1678 -1.6687 C 0 0 -1.8059 1.5459 -3.0403 C 0 0 -0.6854 0.8281 -3.3063 O 0 0 -2.7230 1.6897 -3.8350 O 0 0 -4.0508 0.1865 -2.1447 H 0 0 -5.1926 -0.8738 -0.6744 C 0 0 -4.6430 1.4920 0.2081 H 0 0 0.0593 0.4795 0.5847 H 0 0 3.5495 1.7687 1.6660 H 0 0 3.0410 -3.0754 -2.3841 H 0 0 0.1386 -1.0828 -1.6103 H 0 0 -3.0484 -2.2014 -2.4954 H 0 0 -1.3095 -0.9888 0.7004 H 0 0 -3.5135 -0.0689 1.5874 H 0 0 6.3881 0.6310 -0.4950 H 0 0 5.5900 1.2542 0.9205 H 0 0 4.4281 2.9876 -0.5112 H 0 0 5.2279 2.3139 -1.9427 H 0 0 6.1888 3.0683 -0.6607 H 0 0 5.4614 -2.4695 -1.8041 H 0 0 6.1419 -0.8696 -2.1048 H 0 0 4.8566 -1.4698 -3.1451 H 0 0 0.5973 -6.3627 -2.0316 H 0 0 2.7762 -6.7980 -1.2261 H 0 0 3.0097 -5.0419 -0.6914 H 0 0 -2.9822 -4.7758 -1.4270 H 0 0 -1.7660 -5.9226 -0.8574 H 0 0 -1.9883 -5.6557 -2.6007 H 0 0 3.0090 2.5532 3.9568 H 0 0 1.9449 3.9152 4.2915 H 0 0 2.8824 3.8990 2.8001 H 0 0 -1.0631 5.3082 4.3749 H 0 0 -2.8008 2.3789 3.8640 H 0 0 -3.9638 1.3702 3.1186 H 0 0 -3.5066 5.1166 1.6755 H 0 0 -2.9645 3.1660 -0.2675 H 0 0 -3.8179 2.6729 -1.7013 H 0 0 -1.0229 1.6031 -1.0520 H 0 0 -1.2768 3.1595 -1.8190 H 0 0 -0.7145 0.4233 -4.1994 H 0 0 -6.0780 -0.2340 -0.7541 H 0 0 -5.1317 -1.2382 0.3564 H 0 0 -5.3530 -1.7423 -1.3228 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 93 > 9.40774999999999 > 132.17621 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0245 2.6662 2.8907 C 0 0 -0.7257 1.7430 2.0196 C 0 0 0.2652 1.1905 1.2237 N 0 0 1.5241 1.6797 1.4940 C 0 0 1.3360 2.6520 2.5736 C 0 0 2.7235 1.3865 0.9703 C 0 0 2.9567 0.3330 -0.0396 C 0 0 2.1226 -0.6065 -0.3720 N 0 0 2.7984 -1.3962 -1.2758 C 0 0 4.1211 -0.8303 -1.4734 C 0 0 4.2724 0.2634 -0.7127 C 0 0 2.3236 -2.5135 -1.8503 C 0 0 1.0137 -3.0168 -1.6305 C 0 0 -0.0287 -2.1215 -1.5744 N 0 0 -1.2278 -2.7772 -1.4928 C 0 0 -0.9665 -4.1370 -1.4677 C 0 0 0.4608 -4.2861 -1.5383 C 0 0 -2.4144 -2.0152 -1.5587 C 0 0 -2.6943 -0.9818 -0.7486 C 0 0 -2.0025 -0.4614 0.3297 N 0 0 -2.7817 0.5141 1.0717 C 0 0 2 0 0 0 -3.7079 1.0759 -0.0477 C 0 0 2 0 0 0 -3.9785 -0.1771 -0.9246 C 0 0 2 0 0 0 -2.0614 1.5015 1.9895 C 0 0 5.4128 1.2104 -0.5904 C 0 0 6.3389 0.8458 0.5605 C 0 0 5.1253 -1.4263 -2.4022 C 0 0 1.1551 -5.5389 -1.5580 C 0 0 2.4116 -5.7728 -1.1585 C 0 0 -1.9756 -5.2307 -1.3995 C 0 0 2.4545 3.4216 3.1956 C 0 0 -0.4411 3.4946 4.0010 C 0 0 -0.7473 4.6719 3.9176 O 0 0 -0.4234 2.7679 5.1424 O 0 0 -3.0462 2.1194 2.9815 C 0 0 -3.7933 3.3106 2.4336 C 0 0 -2.9641 4.3349 2.1257 O 0 0 -5.0086 3.3616 2.3007 O 0 0 -3.1715 2.2832 -0.8619 C 0 0 -1.8806 2.1363 -1.6710 C 0 0 -2.0361 1.4916 -3.0246 C 0 0 -3.0042 2.0884 -3.7604 O 0 0 -1.3350 0.5795 -3.4406 O 0 0 -4.1401 0.1019 -1.9711 H 0 0 -5.2043 -0.9564 -0.4381 C 0 0 -4.6478 1.4130 0.4083 H 0 0 0.0870 0.5071 0.5043 H 0 0 3.6068 1.9037 1.3294 H 0 0 2.9612 -3.0938 -2.5116 H 0 0 0.0717 -1.1177 -1.6494 H 0 0 -3.1378 -2.3021 -2.3179 H 0 0 -1.2441 -0.9897 0.7432 H 0 0 -3.4084 -0.0961 1.7393 H 0 0 5.0453 2.2348 -0.4633 H 0 0 5.9933 1.2256 -1.5200 H 0 0 6.7705 -0.1510 0.4194 H 0 0 5.8134 0.8547 1.5208 H 0 0 7.1635 1.5633 0.6218 H 0 0 5.3533 -2.4580 -2.1140 H 0 0 6.0709 -0.8763 -2.4000 H 0 0 4.7476 -1.4262 -3.4300 H 0 0 0.5911 -6.4033 -1.9038 H 0 0 2.8184 -6.7778 -1.2104 H 0 0 3.0567 -4.9991 -0.7593 H 0 0 -2.9767 -4.8456 -1.1818 H 0 0 -1.7173 -5.9440 -0.6101 H 0 0 -2.0184 -5.7668 -2.3530 H 0 0 3.1921 2.7427 3.6364 H 0 0 2.1126 4.0889 3.9923 H 0 0 2.9555 4.0440 2.4467 H 0 0 -0.7089 3.2968 5.9177 H 0 0 -2.6014 2.4002 3.9343 H 0 0 -3.7957 1.3704 3.2700 H 0 0 -3.4537 5.1111 1.7796 H 0 0 -3.0145 3.1145 -0.1688 H 0 0 -3.9807 2.6159 -1.5243 H 0 0 -1.1161 1.5925 -1.1151 H 0 0 -1.4636 3.1340 -1.8595 H 0 0 -3.0851 1.6870 -4.6518 H 0 0 -6.1009 -0.3295 -0.4900 H 0 0 -5.0939 -1.3014 0.5954 H 0 0 -5.3805 -1.8376 -1.0646 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 94 > 9.73195999999999 > 132.50042 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2016 2.7114 2.7259 C 0 0 -0.8929 1.7344 1.8641 C 0 0 0.1457 1.1550 1.1544 N 0 0 1.3802 1.6861 1.4544 C 0 0 1.1251 2.7002 2.4799 C 0 0 2.6029 1.4080 0.9793 C 0 0 2.8866 0.3482 -0.0108 C 0 0 2.0846 -0.6152 -0.3549 N 0 0 2.7947 -1.3824 -1.2511 C 0 0 4.1058 -0.7817 -1.4247 C 0 0 4.2165 0.3125 -0.6579 C 0 0 2.3627 -2.5083 -1.8415 C 0 0 1.0727 -3.0679 -1.6421 C 0 0 -0.0126 -2.2248 -1.5752 N 0 0 -1.1793 -2.9412 -1.5202 C 0 0 -0.8497 -4.2874 -1.5199 C 0 0 0.5822 -4.3645 -1.5812 C 0 0 -2.4135 -2.2553 -1.5773 C 0 0 -2.7407 -1.1985 -0.8169 C 0 0 -2.0450 -0.5489 0.1874 N 0 0 -2.8762 0.3952 0.9124 C 0 0 2 0 0 0 -3.9008 0.8041 -0.1859 C 0 0 2 0 0 0 -4.1055 -0.5265 -0.9640 C 0 0 2 0 0 0 -2.2221 1.4750 1.7724 C 0 0 5.3323 1.2849 -0.5097 C 0 0 6.2302 0.9498 0.6721 C 0 0 5.1428 -1.3505 -2.3344 C 0 0 1.3375 -5.5810 -1.6230 C 0 0 2.5939 -5.7658 -1.1982 C 0 0 -1.8038 -5.4313 -1.4832 C 0 0 2.2006 3.5127 3.1224 C 0 0 -0.7355 3.5765 3.7760 C 0 0 -1.0421 4.7477 3.6319 O 0 0 -0.7818 2.8916 4.9421 O 0 0 -3.2668 2.1509 2.6604 C 0 0 -3.9395 3.3391 2.0170 C 0 0 -3.0527 4.2839 1.6264 O 0 0 -5.1508 3.4560 1.8868 O 0 0 -3.5347 1.9854 -1.1237 C 0 0 -2.4587 1.8036 -2.1966 C 0 0 -1.0741 2.1478 -1.7221 C 0 0 -0.1861 1.1881 -2.0790 O 0 0 -0.7690 3.1729 -1.1298 O 0 0 -4.3488 -0.3347 -2.0155 H 0 0 -5.2256 -1.3765 -0.3568 C 0 0 -4.8391 1.0914 0.3076 H 0 0 0.0121 0.4608 0.4359 H 0 0 3.4607 1.9592 1.3486 H 0 0 3.0300 -3.0607 -2.4976 H 0 0 0.0394 -1.2159 -1.6279 H 0 0 -3.1524 -2.6447 -2.2744 H 0 0 -1.2455 -1.0068 0.6076 H 0 0 -3.4192 -0.2311 1.6377 H 0 0 4.9392 2.3021 -0.4031 H 0 0 5.9406 1.3052 -1.4211 H 0 0 6.6865 -0.0389 0.5532 H 0 0 5.6757 0.9558 1.6160 H 0 0 7.0371 1.6853 0.7514 H 0 0 6.0752 -0.7787 -2.3119 H 0 0 4.7862 -1.3569 -3.3697 H 0 0 5.3894 -2.3775 -2.0444 H 0 0 0.8252 -6.4601 -2.0101 H 0 0 3.0518 -6.7471 -1.2717 H 0 0 3.1891 -4.9744 -0.7580 H 0 0 -2.8136 -5.1079 -1.2118 H 0 0 -1.4876 -6.1752 -0.7450 H 0 0 -1.8536 -5.9139 -2.4645 H 0 0 2.9269 2.8640 3.6232 H 0 0 1.8106 4.2039 3.8754 H 0 0 2.7265 4.1143 2.3735 H 0 0 -1.1162 3.4460 5.6790 H 0 0 -2.8879 2.4533 3.6352 H 0 0 -4.0561 1.4293 2.9104 H 0 0 -3.4974 5.0582 1.2205 H 0 0 -3.3087 2.8733 -0.5301 H 0 0 -4.4611 2.2294 -1.6633 H 0 0 -2.6621 2.4972 -3.0231 H 0 0 -2.4745 0.8069 -2.6428 H 0 0 0.7253 1.4091 -1.7916 H 0 0 -6.1769 -0.8350 -0.3910 H 0 0 -5.0270 -1.6439 0.6864 H 0 0 -5.3558 -2.3081 -0.9179 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 95 > 9.86057 > 132.62903 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2327 2.6410 2.8036 C 0 0 -0.9172 1.6989 1.8989 C 0 0 0.1313 1.1054 1.2164 N 0 0 1.3676 1.5960 1.5720 C 0 0 1.1016 2.5977 2.6066 C 0 0 2.5991 1.2923 1.1367 C 0 0 2.8896 0.2454 0.1344 C 0 0 2.0814 -0.7017 -0.2390 N 0 0 2.8006 -1.4704 -1.1262 C 0 0 4.1271 -0.8925 -1.2574 C 0 0 4.2316 0.2014 -0.4888 C 0 0 2.3619 -2.5807 -1.7411 C 0 0 1.0511 -3.1060 -1.5911 C 0 0 -0.0108 -2.2314 -1.5722 N 0 0 -1.1994 -2.9123 -1.5631 C 0 0 -0.9101 -4.2674 -1.5458 C 0 0 0.5205 -4.3872 -1.5471 C 0 0 -2.4072 -2.1867 -1.6699 C 0 0 -2.7358 -1.1324 -0.9063 C 0 0 -2.0660 -0.5259 0.1416 N 0 0 -2.8977 0.4305 0.8490 C 0 0 2 0 0 0 -3.8593 0.8922 -0.2848 C 0 0 2 0 0 0 -4.0719 -0.4157 -1.0972 C 0 0 2 0 0 0 -2.2483 1.4749 1.7551 C 0 0 5.3731 1.1294 -0.2656 C 0 0 5.1987 2.4427 -1.0142 C 0 0 5.1721 -1.4720 -2.1515 C 0 0 1.2406 -5.6255 -1.5530 C 0 0 2.4768 -5.8432 -1.0865 C 0 0 -1.8978 -5.3830 -1.5442 C 0 0 2.1737 3.3687 3.3034 C 0 0 -0.7820 3.5023 3.8489 C 0 0 -1.0524 4.6836 3.7145 O 0 0 -0.8882 2.7999 5.0006 O 0 0 -3.3071 2.1597 2.6190 C 0 0 -3.9331 3.3720 1.9731 C 0 0 -3.0160 4.3124 1.6476 O 0 0 -5.1350 3.5089 1.7873 O 0 0 -3.4112 2.0836 -1.1731 C 0 0 -2.3405 1.8834 -2.2485 C 0 0 -0.9228 1.9768 -1.7593 C 0 0 -0.6750 3.1738 -1.1743 O 0 0 -0.0765 1.1089 -1.9196 O 0 0 -4.2683 -0.1986 -2.1532 H 0 0 -5.2411 -1.2421 -0.5523 C 0 0 -4.8084 1.2002 0.1743 H 0 0 0.0065 0.4258 0.4827 H 0 0 3.4572 1.8131 1.5472 H 0 0 3.0353 -3.1422 -2.3832 H 0 0 0.0733 -1.2247 -1.6247 H 0 0 -3.1240 -2.5424 -2.4064 H 0 0 -1.2978 -1.0146 0.5850 H 0 0 -3.4903 -0.1911 1.5382 H 0 0 6.3124 0.6668 -0.5878 H 0 0 5.5018 1.3235 0.8048 H 0 0 4.3028 2.9797 -0.6864 H 0 0 5.1184 2.2740 -2.0935 H 0 0 6.0618 3.0930 -0.8387 H 0 0 5.4430 -2.4812 -1.8237 H 0 0 6.0882 -0.8751 -2.1652 H 0 0 4.8101 -1.5260 -3.1838 H 0 0 0.7152 -6.4930 -1.9481 H 0 0 2.9069 -6.8385 -1.1355 H 0 0 3.0814 -5.0658 -0.6347 H 0 0 -2.9134 -5.0254 -1.3474 H 0 0 -1.6509 -6.1158 -0.7691 H 0 0 -1.8984 -5.8894 -2.5148 H 0 0 2.8634 2.6914 3.8181 H 0 0 1.7749 4.0566 4.0548 H 0 0 2.7430 3.9690 2.5859 H 0 0 -1.2343 3.3513 5.7345 H 0 0 -2.9550 2.4389 3.6105 H 0 0 -4.1193 1.4517 2.8319 H 0 0 -3.4307 5.1028 1.2408 H 0 0 -3.1387 2.9323 -0.5431 H 0 0 -4.3154 2.4046 -1.7101 H 0 0 -2.4491 2.6711 -3.0060 H 0 0 -2.4642 0.9435 -2.7923 H 0 0 0.2563 3.2479 -0.8751 H 0 0 -6.1735 -0.6706 -0.6125 H 0 0 -5.0929 -1.5356 0.4922 H 0 0 -5.3766 -2.1584 -1.1372 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 96 > 10.06509 > 132.83355 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0267 3.2520 1.4158 C 0 0 -0.5831 1.9678 0.9501 C 0 0 0.5379 1.2416 0.5896 N 0 0 1.7152 1.8599 0.9612 C 0 0 1.3230 3.2044 1.3978 C 0 0 2.9775 1.4048 1.0218 C 0 0 3.3521 0.0082 0.7165 C 0 0 2.5998 -0.8590 0.1125 N 0 0 3.3353 -2.0200 0.0462 C 0 0 4.6174 -1.7718 0.6830 C 0 0 4.6842 -0.5000 1.1080 C 0 0 2.9209 -3.1731 -0.5094 C 0 0 1.6541 -3.3485 -1.1414 C 0 0 0.9354 -2.2449 -1.5296 N 0 0 -0.2569 -2.6029 -2.0884 C 0 0 -0.3035 -3.9866 -2.1404 C 0 0 0.9203 -4.4581 -1.5457 C 0 0 -1.1066 -1.5655 -2.5352 C 0 0 -1.6304 -0.6363 -1.7145 C 0 0 -1.5228 -0.5319 -0.3419 N 0 0 -2.5014 0.3409 0.2943 C 0 0 2 0 0 0 -3.4913 0.5824 -0.9123 C 0 0 2 0 0 0 -2.5875 0.4567 -2.1694 C 0 0 2 0 0 0 -1.8821 1.5718 0.9803 C 0 0 5.7535 0.2252 1.8439 C 0 0 6.6183 1.0659 0.9166 C 0 0 5.6724 -2.8193 0.8049 C 0 0 1.3636 -5.8049 -1.3429 C 0 0 1.0775 -6.8667 -2.1059 C 0 0 -1.4302 -4.7915 -2.6881 C 0 0 2.3109 4.2913 1.6661 C 0 0 -0.7564 4.5095 1.6112 C 0 0 -1.4883 5.0210 0.7794 O 0 0 -0.5122 5.0099 2.8434 O 0 0 -2.8807 2.2527 1.9163 C 0 0 -2.4588 2.2577 3.3746 C 0 0 -2.0810 1.0402 3.8369 O 0 0 -2.5117 3.2505 4.0902 O 0 0 -4.3487 1.8579 -0.9218 C 0 0 -5.6637 1.6753 -0.1658 C 0 0 -6.3116 3.0045 0.1087 C 0 0 -6.9666 3.4643 -0.9854 O 0 0 -6.2450 3.6063 1.1707 O 0 0 -2.0172 1.3854 -2.3066 H 0 0 -3.3803 0.1637 -3.4450 C 0 0 -4.1795 -0.2788 -0.9302 H 0 0 0.4975 0.2710 0.3184 H 0 0 3.7719 2.0543 1.3721 H 0 0 3.5741 -4.0411 -0.4812 H 0 0 1.2369 -1.2885 -1.4022 H 0 0 -1.3514 -1.5684 -3.5922 H 0 0 -1.0123 -1.2293 0.1861 H 0 0 -3.0242 -0.2481 1.0586 H 0 0 6.3959 -0.4836 2.3785 H 0 0 5.3143 0.8600 2.6216 H 0 0 7.3923 1.5843 1.4916 H 0 0 7.1167 0.4413 0.1675 H 0 0 6.0284 1.8227 0.3895 H 0 0 5.3216 -3.6472 1.4299 H 0 0 6.5913 -2.4330 1.2554 H 0 0 5.9406 -3.2151 -0.1804 H 0 0 2.0269 -5.9841 -0.4986 H 0 0 1.4873 -7.8399 -1.8551 H 0 0 0.4591 -6.8046 -2.9929 H 0 0 -2.3459 -4.1961 -2.7677 H 0 0 -1.1830 -5.1624 -3.6876 H 0 0 -1.6546 -5.6432 -2.0385 H 0 0 1.8371 5.2674 1.8018 H 0 0 2.8848 4.0730 2.5726 H 0 0 3.0090 4.3945 0.8282 H 0 0 -0.9979 5.8472 3.0013 H 0 0 -3.8359 1.7231 1.9231 H 0 0 -3.1049 3.2708 1.5913 H 0 0 -2.1252 0.3063 3.1888 H 0 0 -3.7868 2.7205 -0.5528 H 0 0 -4.6132 2.1313 -1.9494 H 0 0 -6.3598 1.0516 -0.7395 H 0 0 -5.5272 1.1622 0.7905 H 0 0 -7.3863 4.3354 -0.8208 H 0 0 -3.9327 -0.7793 -3.3674 H 0 0 -2.7155 0.0977 -4.3130 H 0 0 -4.1018 0.9552 -3.6649 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 97 > 14.00599 > 136.77445 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6291 3.6625 0.9814 C 0 0 -0.1737 2.4351 0.9455 C 0 0 0.7405 1.4436 1.2452 N 0 0 2.0335 1.8986 1.2980 C 0 0 1.9270 3.3578 1.2148 C 0 0 3.1674 1.1846 1.3397 C 0 0 3.1166 -0.2808 1.1262 C 0 0 2.3544 -0.8794 0.2545 N 0 0 2.7075 -2.2088 0.3045 C 0 0 3.7411 -2.3576 1.3188 C 0 0 4.0354 -1.1661 1.8634 C 0 0 2.2249 -3.1770 -0.4954 C 0 0 1.2601 -2.9294 -1.5102 C 0 0 0.0502 -2.3926 -1.1501 N 0 0 -0.7301 -2.1497 -2.2575 C 0 0 -0.0530 -2.6660 -3.3571 C 0 0 1.1993 -3.1837 -2.8717 C 0 0 -2.0085 -1.5366 -2.1046 C 0 0 -2.2854 -0.5871 -1.1915 C 0 0 -1.4184 -0.0093 -0.2984 N 0 0 -2.0197 0.8036 0.7424 C 0 0 2 0 0 0 -3.5094 0.3539 0.6083 C 0 0 2 0 0 0 -3.6617 0.0176 -0.9070 C 0 0 2 0 0 0 -1.4690 2.2248 0.5899 C 0 0 5.0172 -0.7682 2.9059 C 0 0 4.3530 -0.5243 4.2530 C 0 0 4.3456 -3.6780 1.6597 C 0 0 2.2653 -3.8124 -3.5920 C 0 0 2.1588 -4.5431 -4.7085 C 0 0 -0.5461 -2.6420 -4.7634 C 0 0 3.0956 4.2693 1.3654 C 0 0 0.1564 5.0442 0.8817 C 0 0 0.3932 5.7775 -0.0661 O 0 0 -0.5364 5.4130 1.9854 O 0 0 -2.3321 3.2952 -0.0293 C 0 0 -1.8524 3.6478 -1.4216 C 0 0 -2.4048 4.8239 -1.8175 O 0 0 -1.1119 2.9785 -2.1266 O 0 0 -4.5742 1.2764 1.2186 C 0 0 -5.6605 0.5249 1.9923 C 0 0 -5.1499 -0.0461 3.2898 C 0 0 -4.9033 0.9324 4.1948 O 0 0 -4.9813 -1.2371 3.5085 O 0 0 -3.7559 0.9462 -1.4846 H 0 0 -4.8636 -0.8718 -1.2021 C 0 0 -3.5668 -0.6091 1.1422 H 0 0 0.5154 0.4606 1.2523 H 0 0 4.1449 1.6486 1.4015 H 0 0 2.6206 -4.1867 -0.4330 H 0 0 -0.2129 -2.1673 -0.2001 H 0 0 -2.7910 -1.8736 -2.7780 H 0 0 -0.4187 -0.1305 -0.3831 H 0 0 -1.6937 0.4331 1.7250 H 0 0 5.5565 0.1323 2.5917 H 0 0 5.7832 -1.5422 3.0261 H 0 0 3.8405 -1.4242 4.6095 H 0 0 5.1053 -0.2475 4.9987 H 0 0 3.6196 0.2868 4.2001 H 0 0 3.5711 -4.3883 1.9682 H 0 0 4.8764 -4.0937 0.7969 H 0 0 5.0618 -3.6067 2.4833 H 0 0 3.2659 -3.7166 -3.1736 H 0 0 3.0450 -4.9833 -5.1546 H 0 0 1.2112 -4.7410 -5.1942 H 0 0 -1.3346 -1.8950 -4.9007 H 0 0 0.2605 -2.3869 -5.4577 H 0 0 -0.9558 -3.6187 -5.0388 H 0 0 2.8076 5.3238 1.3205 H 0 0 3.5873 4.1072 2.3303 H 0 0 3.8263 4.0938 0.5690 H 0 0 -0.6378 4.7235 2.6765 H 0 0 -2.3512 4.1864 0.6026 H 0 0 -3.3648 2.9797 -0.1513 H 0 0 -2.1258 5.0697 -2.7253 H 0 0 -4.1011 1.9958 1.8968 H 0 0 -5.0717 1.8479 0.4270 H 0 0 -6.0842 -0.2912 1.3985 H 0 0 -6.4924 1.1991 2.2284 H 0 0 -4.5726 0.5694 5.0439 H 0 0 -4.8134 -1.8151 -0.6478 H 0 0 -4.9269 -1.1087 -2.2692 H 0 0 -5.7961 -0.3668 -0.9322 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 98 > 14.45187 > 137.22033 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6676 3.7034 0.7623 C 0 0 -0.1520 2.4861 0.7986 C 0 0 0.7592 1.5010 1.1336 N 0 0 2.0561 1.9462 1.1675 C 0 0 1.9632 3.3991 1.0080 C 0 0 3.1855 1.2290 1.2545 C 0 0 3.1318 -0.2455 1.1239 C 0 0 2.3583 -0.8904 0.2967 N 0 0 2.7133 -2.2150 0.4136 C 0 0 3.7601 -2.3093 1.4205 C 0 0 4.0617 -1.0899 1.8950 C 0 0 2.2231 -3.2242 -0.3284 C 0 0 1.2504 -3.0297 -1.3470 C 0 0 0.0528 -2.4503 -1.0122 N 0 0 -0.7378 -2.2763 -2.1249 C 0 0 -0.0774 -2.8710 -3.1946 C 0 0 1.1721 -3.3733 -2.6877 C 0 0 -2.0127 -1.6505 -1.9995 C 0 0 -2.2856 -0.6495 -1.1418 C 0 0 -1.4151 -0.0134 -0.2919 N 0 0 -2.0133 0.8535 0.7095 C 0 0 2 0 0 0 -3.5022 0.3801 0.6111 C 0 0 2 0 0 0 -3.6646 -0.0416 -0.8809 C 0 0 2 0 0 0 -1.4589 2.2701 0.4875 C 0 0 5.0617 -0.6372 2.8971 C 0 0 4.4215 -0.3169 4.2396 C 0 0 4.3718 -3.6092 1.8216 C 0 0 2.2199 -4.0667 -3.3745 C 0 0 2.0860 -4.8814 -4.4282 C 0 0 -0.5847 -2.9348 -4.5946 C 0 0 3.1409 4.3070 1.1023 C 0 0 0.2244 5.0854 0.5830 C 0 0 0.3867 5.7227 -0.4463 O 0 0 -0.3575 5.5683 1.7069 O 0 0 -2.3451 3.3236 -0.1280 C 0 0 -2.2844 3.2591 -1.6375 C 0 0 -3.3200 3.9566 -2.1729 O 0 0 -1.4296 2.7003 -2.3085 O 0 0 -4.5780 1.3123 1.1817 C 0 0 -5.6955 0.5817 1.9307 C 0 0 -5.2359 0.0539 3.2652 C 0 0 -5.0685 1.0588 4.1595 O 0 0 -5.0367 -1.1258 3.5170 O 0 0 -3.7741 0.8524 -1.5068 H 0 0 -4.8593 -0.9562 -1.1249 C 0 0 -3.5415 -0.5527 1.1983 H 0 0 0.5238 0.5229 1.2055 H 0 0 4.1646 1.6921 1.2965 H 0 0 2.6208 -4.2291 -0.2171 H 0 0 -0.1977 -2.1591 -0.0769 H 0 0 -2.8000 -2.0297 -2.6441 H 0 0 -0.4157 -0.1361 -0.3782 H 0 0 -1.6787 0.5350 1.7076 H 0 0 5.5974 0.2428 2.5241 H 0 0 5.8287 -1.4052 3.0470 H 0 0 3.9169 -1.1954 4.6561 H 0 0 5.1867 0.0024 4.9546 H 0 0 3.6859 0.4894 4.1535 H 0 0 3.6030 -4.3035 2.1769 H 0 0 4.8913 -4.0684 0.9742 H 0 0 5.0989 -3.4945 2.6305 H 0 0 3.2286 -3.9486 -2.9820 H 0 0 2.9593 -5.3649 -4.8541 H 0 0 1.1272 -5.1066 -4.8788 H 0 0 -1.3542 -2.1778 -4.7781 H 0 0 0.2205 -2.7527 -5.3134 H 0 0 -1.0232 -3.9173 -4.7948 H 0 0 2.8628 5.3596 0.9943 H 0 0 3.6325 4.1986 2.0748 H 0 0 3.8687 4.0775 0.3173 H 0 0 -0.4129 4.9428 2.4613 H 0 0 -2.0670 4.3335 0.1709 H 0 0 -3.3781 3.2162 0.1884 H 0 0 -3.3012 3.9409 -3.1534 H 0 0 -4.1178 2.0258 1.8750 H 0 0 -5.0406 1.8835 0.3688 H 0 0 -6.0984 -0.2534 1.3504 H 0 0 -6.5355 1.2627 2.1127 H 0 0 -4.7681 0.7253 5.0317 H 0 0 -4.8080 -1.8605 -0.5092 H 0 0 -4.9151 -1.2627 -2.1746 H 0 0 -5.7966 -0.4396 -0.8986 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 99 > 14.88549 > 137.65395 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5634 3.6694 1.1277 C 0 0 -0.2098 2.4285 0.9226 C 0 0 0.7561 1.4456 1.0402 N 0 0 2.0234 1.9342 1.2535 C 0 0 1.8657 3.3842 1.3472 C 0 0 3.1947 1.2864 1.3273 C 0 0 3.2904 -0.1542 1.0184 C 0 0 2.5388 -0.7824 0.1630 N 0 0 3.0363 -2.0610 0.0994 C 0 0 4.1601 -2.1489 1.0223 C 0 0 4.3575 -0.9681 1.6293 C 0 0 2.5872 -3.0445 -0.6986 C 0 0 1.4862 -2.9579 -1.6030 C 0 0 0.6319 -1.8790 -1.5832 N 0 0 -0.4462 -2.0833 -2.4067 C 0 0 -0.1943 -3.2515 -3.1214 C 0 0 1.0054 -3.8213 -2.5786 C 0 0 -1.5492 -1.1827 -2.4425 C 0 0 -1.9311 -0.3149 -1.4862 C 0 0 -1.3538 -0.0243 -0.2638 N 0 0 -2.1589 0.8224 0.6249 C 0 0 2 0 0 0 -3.5594 0.4679 0.0169 C 0 0 2 0 0 0 -3.2788 0.4237 -1.5127 C 0 0 2 0 0 0 -1.5402 2.2499 0.6780 C 0 0 5.3666 -0.5277 2.6284 C 0 0 4.7785 -0.4226 4.0278 C 0 0 4.9367 -3.4064 1.2272 C 0 0 1.6498 -5.0525 -2.9257 C 0 0 1.0457 -6.1934 -3.2803 C 0 0 -1.0481 -3.8097 -4.2099 C 0 0 3.0022 4.3176 1.5976 C 0 0 0.1110 5.0605 1.1038 C 0 0 -0.0032 5.7202 0.0823 O 0 0 -0.1452 5.5206 2.3522 O 0 0 -2.4838 3.4288 0.5768 C 0 0 -2.8251 3.8649 -0.8351 C 0 0 -1.7763 3.8978 -1.6902 O 0 0 -3.9501 4.2206 -1.1690 O 0 0 -4.8375 1.1865 0.4602 C 0 0 -5.0390 1.2184 1.9790 C 0 0 -5.3972 -0.1289 2.5599 C 0 0 -5.2403 -0.1127 3.9085 O 0 0 -5.8008 -1.0996 1.9375 O 0 0 -3.1198 1.4328 -1.9047 H 0 0 -4.4107 -0.2322 -2.3017 C 0 0 -3.7376 -0.5819 0.3137 H 0 0 0.5647 0.4611 0.9539 H 0 0 4.1221 1.8116 1.5262 H 0 0 3.0953 -4.0054 -0.6670 H 0 0 0.7623 -1.0671 -0.9980 H 0 0 -2.1937 -1.2887 -3.3104 H 0 0 -0.6866 -0.6728 0.1303 H 0 0 -2.1210 0.4183 1.6450 H 0 0 5.7947 0.4365 2.3333 H 0 0 6.2108 -1.2254 2.6546 H 0 0 5.5520 -0.1149 4.7389 H 0 0 3.9710 0.3152 4.0719 H 0 0 4.3783 -1.3860 4.3616 H 0 0 4.2771 -4.2189 1.5503 H 0 0 5.7102 -3.2984 1.9929 H 0 0 5.4336 -3.7081 0.2992 H 0 0 2.7361 -5.0770 -2.8624 H 0 0 -0.0320 -6.2915 -3.3369 H 0 0 1.6381 -7.0740 -3.5069 H 0 0 -1.7797 -4.5107 -3.7962 H 0 0 -1.5914 -3.0208 -4.7391 H 0 0 -0.4442 -4.3316 -4.9586 H 0 0 3.4724 4.0990 2.5621 H 0 0 3.7589 4.2244 0.8116 H 0 0 2.6858 5.3647 1.6205 H 0 0 -0.0119 4.8753 3.0798 H 0 0 -3.4040 3.2142 1.1170 H 0 0 -2.1232 4.3130 1.0990 H 0 0 -0.9045 3.6464 -1.3231 H 0 0 -5.7014 0.6776 0.0142 H 0 0 -4.8785 2.1985 0.0571 H 0 0 -4.1401 1.5881 2.4813 H 0 0 -5.8661 1.8981 2.2135 H 0 0 -5.4822 -0.9727 4.3136 H 0 0 -4.1795 -0.2647 -3.3715 H 0 0 -5.3403 0.3363 -2.2008 H 0 0 -4.5999 -1.2560 -1.9615 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 100 > 16.97666 > 139.74512 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7221 3.7503 0.7552 C 0 0 -0.1005 2.5327 0.7277 C 0 0 0.8003 1.5367 1.0604 N 0 0 2.0960 1.9776 1.1465 C 0 0 2.0107 3.4340 1.0228 C 0 0 3.2206 1.2577 1.2657 C 0 0 3.1734 -0.2173 1.1423 C 0 0 2.4104 -0.8730 0.3143 N 0 0 2.7690 -2.1948 0.4489 C 0 0 3.8082 -2.2752 1.4648 C 0 0 4.0991 -1.0504 1.9312 C 0 0 2.2855 -3.2146 -0.2824 C 0 0 1.3117 -3.0412 -1.3037 C 0 0 0.1170 -2.4478 -0.9823 N 0 0 -0.6853 -2.3253 -2.0930 C 0 0 -0.0263 -2.9459 -3.1486 C 0 0 1.2303 -3.4217 -2.6345 C 0 0 -1.9695 -1.7194 -1.9762 C 0 0 -2.2491 -0.6783 -1.1701 C 0 0 -1.3771 0.0271 -0.3798 N 0 0 -1.9709 0.9146 0.6047 C 0 0 2 0 0 0 -3.4655 0.4485 0.5348 C 0 0 2 0 0 0 -3.6373 -0.0897 -0.9202 C 0 0 2 0 0 0 -1.4017 2.3271 0.3842 C 0 0 5.0840 -0.5849 2.9426 C 0 0 4.4236 -0.2496 4.2717 C 0 0 4.4201 -3.5688 1.8857 C 0 0 2.2805 -4.1270 -3.3056 C 0 0 2.1515 -4.9637 -4.3425 C 0 0 -0.5444 -3.0604 -4.5413 C 0 0 3.1870 4.3324 1.1985 C 0 0 0.2842 5.1442 0.6627 C 0 0 0.5934 5.8956 -0.2496 O 0 0 -0.4737 5.4999 1.7280 O 0 0 -2.2743 3.3964 -0.2269 C 0 0 -2.5672 3.1488 -1.6869 C 0 0 -1.4600 2.7886 -2.3804 O 0 0 -3.6635 3.3173 -2.2042 O 0 0 -4.5210 1.4413 1.0345 C 0 0 -5.7234 0.7967 1.7286 C 0 0 -5.3667 0.2152 3.0723 C 0 0 -5.1568 1.1903 3.9901 O 0 0 -5.2758 -0.9802 3.3123 O 0 0 -3.7827 0.7458 -1.6121 H 0 0 -4.8102 -1.0505 -1.0827 C 0 0 -3.5163 -0.4337 1.1938 H 0 0 0.5614 0.5581 1.1046 H 0 0 4.1963 1.7218 1.3513 H 0 0 2.6864 -4.2163 -0.1556 H 0 0 -0.1287 -2.1248 -0.0561 H 0 0 -2.7588 -2.1512 -2.5839 H 0 0 -0.3777 -0.0916 -0.4724 H 0 0 -1.6360 0.6035 1.6056 H 0 0 5.6250 0.2908 2.5673 H 0 0 5.8488 -1.3504 3.1133 H 0 0 3.9089 -1.1221 4.6884 H 0 0 5.1784 0.0736 4.9959 H 0 0 3.6928 0.5588 4.1666 H 0 0 3.6504 -4.2617 2.2421 H 0 0 4.9489 -4.0358 1.0482 H 0 0 5.1399 -3.4428 2.6996 H 0 0 3.2883 -3.9979 -2.9144 H 0 0 3.0277 -5.4525 -4.7566 H 0 0 1.1951 -5.2016 -4.7915 H 0 0 -1.3311 -2.3251 -4.7392 H 0 0 0.2509 -2.8823 -5.2718 H 0 0 -0.9643 -4.0568 -4.7096 H 0 0 2.9174 5.3905 1.1327 H 0 0 3.6468 4.1761 2.1801 H 0 0 3.9390 4.1365 0.4271 H 0 0 -0.6311 4.7974 2.3951 H 0 0 -1.8297 4.3896 -0.1967 H 0 0 -3.2099 3.5030 0.3200 H 0 0 -1.6526 2.6568 -3.3331 H 0 0 -4.0585 2.1269 1.7537 H 0 0 -4.8935 2.0378 0.1945 H 0 0 -6.1764 0.0071 1.1248 H 0 0 -6.5094 1.5449 1.8881 H 0 0 -4.9243 0.8210 4.8686 H 0 0 -4.7521 -1.8838 -0.3747 H 0 0 -4.8485 -1.4664 -2.0947 H 0 0 -5.7601 -0.5314 -0.9296 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 46 > 101 > 17.41717 > 140.18563 > BEST > 101 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5986 3.5492 1.3506 C 0 0 -0.1157 2.3855 0.7982 C 0 0 0.8506 1.3955 0.7909 N 0 0 2.0981 1.8490 1.1622 C 0 0 1.8948 3.2434 1.5676 C 0 0 3.2957 1.2432 1.1535 C 0 0 3.5049 -0.1440 0.6846 C 0 0 2.5712 -1.0172 0.4559 N 0 0 3.2178 -2.1686 0.0693 C 0 0 4.6469 -1.9008 0.0713 C 0 0 4.8808 -0.6360 0.4543 C 0 0 2.6296 -3.3371 -0.2424 C 0 0 1.2252 -3.5815 -0.2166 C 0 0 0.3983 -2.7186 0.4648 N 0 0 -0.9041 -3.1350 0.4175 C 0 0 -0.9348 -4.3342 -0.2737 C 0 0 0.4107 -4.5964 -0.7046 C 0 0 -1.8855 -2.3684 1.0875 C 0 0 -2.0592 -1.0494 0.8968 C 0 0 -1.4233 -0.1775 0.0414 N 0 0 -2.1175 1.0812 -0.1887 C 0 0 3 0 0 0 -3.4948 0.8048 0.5158 C 0 0 2 0 0 0 -3.1897 -0.2981 1.5644 C 0 0 2 0 0 0 -1.3881 2.3310 0.3254 C 0 0 6.1574 0.1047 0.6408 C 0 0 6.4593 1.0313 -0.5278 C 0 0 5.6586 -2.9277 -0.3147 C 0 0 0.8125 -5.7358 -1.4729 C 0 0 1.7674 -5.7721 -2.4109 C 0 0 -2.1352 -5.1748 -0.5407 C 0 0 2.9713 4.0964 2.1511 C 0 0 0.0559 4.8428 1.7643 C 0 0 0.2499 5.8995 1.1869 O 0 0 -0.6487 4.6915 2.9088 O 0 0 -2.2292 3.5902 0.1288 C 0 0 -1.6852 4.4512 -0.9917 C 0 0 -2.2652 5.6789 -0.9551 O 0 0 -0.8740 4.1123 -1.8403 O 0 0 -4.5580 0.3013 -0.4924 C 0 0 -5.0706 1.4052 -1.4208 C 0 0 -6.1461 0.8987 -2.3551 C 0 0 -6.6316 1.8958 -3.1402 O 0 0 -6.5438 -0.2561 -2.4204 O 0 0 -4.0648 -0.9401 1.7221 H 0 0 -2.7624 0.2774 2.9147 C 0 0 -3.9041 1.6855 1.0231 H 0 0 0.6960 0.4730 0.4154 H 0 0 4.1779 1.7857 1.4745 H 0 0 3.2572 -4.1742 -0.5352 H 0 0 0.7102 -1.8879 0.9493 H 0 0 -2.5682 -2.9030 1.7432 H 0 0 -0.7342 -0.5248 -0.6145 H 0 0 -2.2465 1.2062 -1.2697 H 0 0 6.9923 -0.5952 0.7573 H 0 0 6.1307 0.6774 1.5744 H 0 0 5.6813 1.7910 -0.6535 H 0 0 7.4095 1.5492 -0.3612 H 0 0 6.5417 0.4705 -1.4651 H 0 0 5.6270 -3.7780 0.3746 H 0 0 5.4690 -3.2937 -1.3295 H 0 0 6.6786 -2.5335 -0.3029 H 0 0 0.2541 -6.6557 -1.3103 H 0 0 1.9691 -6.6948 -2.9453 H 0 0 2.3512 -4.9012 -2.6858 H 0 0 -3.0590 -4.6735 -0.2353 H 0 0 -2.0655 -6.1189 0.0090 H 0 0 -2.2180 -5.3995 -1.6091 H 0 0 3.7770 4.2487 1.4253 H 0 0 3.3917 3.6272 3.0468 H 0 0 2.6080 5.0853 2.4458 H 0 0 -1.0147 5.5435 3.2288 H 0 0 -2.3099 4.1587 1.0570 H 0 0 -3.2536 3.3482 -0.1686 H 0 0 -1.9425 6.2549 -1.6806 H 0 0 -5.4131 -0.1044 0.0645 H 0 0 -4.1599 -0.5289 -1.0898 H 0 0 -4.2562 1.8020 -2.0344 H 0 0 -5.4966 2.2170 -0.8208 H 0 0 -6.2249 2.7760 -2.9900 H 0 0 -3.5630 0.8928 3.3386 H 0 0 -1.8640 0.8977 2.8431 H 0 0 -2.5493 -0.5281 3.6262 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 1 > 0 > 123.59221 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2505 2.8782 2.4182 C 0 0 -0.7976 1.7170 1.6983 C 0 0 0.3172 1.1591 1.0964 N 0 0 1.4900 1.8045 1.4213 C 0 0 1.0860 2.9455 2.2493 C 0 0 2.7695 1.5253 1.1319 C 0 0 3.2201 0.3149 0.4113 C 0 0 2.4865 -0.7143 0.1071 N 0 0 3.3462 -1.6234 -0.4686 C 0 0 4.6739 -1.0338 -0.5021 C 0 0 4.6467 0.1955 0.0330 C 0 0 3.0252 -2.8581 -0.8891 C 0 0 1.7137 -3.4054 -0.8496 C 0 0 0.6331 -2.5830 -1.0556 N 0 0 -0.5274 -3.3094 -1.0760 C 0 0 -0.2062 -4.6393 -0.8494 C 0 0 1.2230 -4.6987 -0.7246 C 0 0 -1.7337 -2.6478 -1.3950 C 0 0 -2.1882 -1.5557 -0.7614 C 0 0 -1.6844 -0.8572 0.3198 N 0 0 -2.6196 0.1358 0.8182 C 0 0 3 0 0 0 -3.3836 0.5014 -0.4901 C 0 0 2 0 0 0 -3.4895 -0.8819 -1.1956 C 0 0 2 0 0 0 -2.0859 1.2978 1.6464 C 0 0 5.7368 1.1854 0.2481 C 0 0 5.7007 2.3090 -0.7774 C 0 0 5.8553 -1.7420 -1.0768 C 0 0 2.0668 -5.8352 -0.5062 C 0 0 1.8415 -7.0917 -0.9090 C 0 0 -1.1828 -5.7608 -0.7678 C 0 0 2.0387 3.9715 2.7667 C 0 0 -0.9582 3.9280 3.1492 C 0 0 -1.1086 3.9548 4.3594 O 0 0 -1.3724 4.8811 2.2850 O 0 0 -3.1879 1.8929 2.5217 C 0 0 -3.9475 3.0318 1.8792 C 0 0 -5.0082 3.3715 2.6587 O 0 0 -3.6738 3.6023 0.8357 O 0 0 -2.6250 1.5144 -1.3865 C 0 0 -3.5058 2.0587 -2.5154 C 0 0 -2.7796 3.0945 -3.3433 C 0 0 -3.5814 3.6064 -4.3134 O 0 0 -1.6182 3.4438 -3.1843 O 0 0 -3.5226 -0.7740 -2.2851 H 0 0 -4.7242 -1.6640 -0.7427 C 0 0 -4.3734 0.9068 -0.2481 H 0 0 0.2862 0.3292 0.5246 H 0 0 3.5520 2.1839 1.4922 H 0 0 3.8051 -3.5119 -1.2713 H 0 0 0.6903 -1.5863 -1.2187 H 0 0 -2.3300 -3.0782 -2.1962 H 0 0 -0.9496 -1.2605 0.8875 H 0 0 -3.3011 -0.4271 1.4711 H 0 0 6.7157 0.6960 0.1953 H 0 0 5.6794 1.6010 1.2601 H 0 0 4.7622 2.8704 -0.7295 H 0 0 5.8122 1.9185 -1.7946 H 0 0 6.5207 3.0111 -0.5953 H 0 0 6.0718 -2.6536 -0.5100 H 0 0 6.7594 -1.1268 -1.0641 H 0 0 5.6700 -2.0159 -2.1208 H 0 0 3.0063 -5.6571 0.0145 H 0 0 2.5690 -7.8679 -0.6943 H 0 0 0.9611 -7.3812 -1.4692 H 0 0 -0.9148 -6.4570 0.0330 H 0 0 -1.2157 -6.3061 -1.7161 H 0 0 -2.1931 -5.3970 -0.5530 H 0 0 2.7744 3.5119 3.4349 H 0 0 1.5361 4.7614 3.3328 H 0 0 2.5702 4.4546 1.9401 H 0 0 -1.8378 5.6138 2.7418 H 0 0 -2.7936 2.2264 3.4841 H 0 0 -3.9183 1.1136 2.7746 H 0 0 -5.5178 4.1162 2.2742 H 0 0 -1.7226 1.0584 -1.8136 H 0 0 -2.2721 2.3634 -0.7943 H 0 0 -4.3966 2.5309 -2.0865 H 0 0 -3.8161 1.2509 -3.1850 H 0 0 -4.4914 3.2399 -4.3343 H 0 0 -5.6369 -1.1100 -0.9866 H 0 0 -4.7245 -1.8563 0.3351 H 0 0 -4.7786 -2.6331 -1.2504 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 2 > 0.665540000000007 > 124.25775 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2973 3.1172 2.0694 C 0 0 -0.8564 1.9289 1.4034 C 0 0 0.2642 1.2866 0.9055 N 0 0 1.4436 1.9293 1.2146 C 0 0 1.0464 3.1308 1.9549 C 0 0 2.7229 1.6100 0.9677 C 0 0 3.1597 0.3589 0.3130 C 0 0 2.4112 -0.6709 0.0522 N 0 0 3.2558 -1.6126 -0.4921 C 0 0 4.5920 -1.0460 -0.5476 C 0 0 4.5860 0.1984 -0.0484 C 0 0 2.9089 -2.8506 -0.8801 C 0 0 1.5863 -3.3659 -0.8151 C 0 0 0.5325 -2.5251 -1.0902 N 0 0 -0.6480 -3.2185 -1.1112 C 0 0 -0.3672 -4.5431 -0.8194 C 0 0 1.0502 -4.6296 -0.6108 C 0 0 -1.8273 -2.5434 -1.4954 C 0 0 -2.2780 -1.4160 -0.9225 C 0 0 -1.7861 -0.6749 0.1334 N 0 0 -2.7165 0.3421 0.5880 C 0 0 3 0 0 0 -3.5118 0.6336 -0.7262 C 0 0 2 0 0 0 -3.5751 -0.7676 -1.3951 C 0 0 2 0 0 0 -2.1587 1.5604 1.3129 C 0 0 5.6810 1.1972 0.0784 C 0 0 6.3274 1.1665 1.4556 C 0 0 5.7651 -1.7932 -1.0886 C 0 0 1.7617 -5.8327 -0.2978 C 0 0 2.9050 -5.9353 0.3917 C 0 0 -1.3487 -5.6616 -0.7501 C 0 0 2.0139 4.1429 2.4732 C 0 0 -0.9916 4.1948 2.7707 C 0 0 -1.2552 4.1964 3.9615 O 0 0 -1.2659 5.1953 1.9029 O 0 0 -3.2937 2.3489 1.9593 C 0 0 -3.4398 1.9906 3.4215 C 0 0 -4.3660 2.7957 4.0038 O 0 0 -2.8423 1.1072 4.0177 O 0 0 -2.8259 1.6847 -1.6330 C 0 0 -3.6711 2.0596 -2.8543 C 0 0 -3.0338 3.1697 -3.6543 C 0 0 -3.8539 3.5406 -4.6710 O 0 0 -1.9402 3.6735 -3.4472 O 0 0 -3.5917 -0.6963 -2.4870 H 0 0 -4.8055 -1.5546 -0.9359 C 0 0 -4.5188 0.9965 -0.4856 H 0 0 0.2285 0.4278 0.3787 H 0 0 3.5131 2.2730 1.3029 H 0 0 3.6717 -3.5278 -1.2546 H 0 0 0.6238 -1.5416 -1.3082 H 0 0 -2.4176 -3.0045 -2.2838 H 0 0 -1.0659 -1.0643 0.7291 H 0 0 -3.3897 -0.1635 1.2957 H 0 0 5.3047 2.2039 -0.1352 H 0 0 6.4526 1.0121 -0.6776 H 0 0 6.7702 0.1861 1.6622 H 0 0 5.6036 1.3849 2.2473 H 0 0 7.1249 1.9143 1.5139 H 0 0 5.9221 -2.7220 -0.5298 H 0 0 6.6927 -1.2175 -1.0198 H 0 0 5.6104 -2.0421 -2.1437 H 0 0 1.3070 -6.7668 -0.6222 H 0 0 3.3391 -6.9121 0.5797 H 0 0 3.4250 -5.0760 0.7990 H 0 0 -1.2135 -6.2369 0.1716 H 0 0 -1.2157 -6.3345 -1.6034 H 0 0 -2.3807 -5.2974 -0.7630 H 0 0 2.7109 3.6829 3.1815 H 0 0 1.5180 4.9662 2.9960 H 0 0 2.5891 4.5814 1.6509 H 0 0 -1.7253 5.9435 2.3402 H 0 0 -4.2507 2.1227 1.4758 H 0 0 -3.1566 3.4245 1.8419 H 0 0 -4.4863 2.5834 4.9540 H 0 0 -1.8407 1.3296 -1.9608 H 0 0 -2.6479 2.6024 -1.0599 H 0 0 -4.6581 2.4025 -2.5242 H 0 0 -3.7953 1.2016 -3.5212 H 0 0 -3.4618 4.2590 -5.2119 H 0 0 -5.7230 -1.0258 -1.2154 H 0 0 -4.8200 -1.7048 0.1489 H 0 0 -4.8361 -2.5427 -1.4076 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 3 > 0.93159 > 124.5238 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1891 2.9418 2.4838 C 0 0 -0.7280 1.8391 1.6704 C 0 0 0.4073 1.2465 1.1443 N 0 0 1.5765 1.8481 1.5543 C 0 0 1.1572 2.9693 2.4012 C 0 0 2.8620 1.5433 1.3236 C 0 0 3.3186 0.3462 0.5851 C 0 0 2.5775 -0.6514 0.2038 N 0 0 3.4441 -1.5600 -0.3627 C 0 0 4.7851 -1.0033 -0.3067 C 0 0 4.7606 0.2000 0.2840 C 0 0 3.1172 -2.7674 -0.8520 C 0 0 1.7952 -3.2878 -0.9030 C 0 0 0.7385 -2.4348 -1.1114 N 0 0 -0.4306 -3.1378 -1.2301 C 0 0 -0.1408 -4.4845 -1.0641 C 0 0 1.2790 -4.5770 -0.8752 C 0 0 -1.6125 -2.4456 -1.5762 C 0 0 -2.0707 -1.3495 -0.9519 C 0 0 -1.5974 -0.6590 0.1481 N 0 0 -2.5364 0.3483 0.6123 C 0 0 3 0 0 0 -3.2522 0.7228 -0.7218 C 0 0 2 0 0 0 -3.3491 -0.6603 -1.4280 C 0 0 2 0 0 0 -2.0254 1.4983 1.4738 C 0 0 5.8541 1.1757 0.5412 C 0 0 6.4358 1.0283 1.9395 C 0 0 5.9811 -1.7175 -0.8423 C 0 0 2.0937 -5.7398 -0.6861 C 0 0 1.8714 -6.9648 -1.1782 C 0 0 -1.1366 -5.5922 -1.0958 C 0 0 2.1100 3.9174 3.0505 C 0 0 -0.8960 3.9234 3.3046 C 0 0 -1.2828 5.0128 2.9170 O 0 0 -1.0092 3.4554 4.5691 O 0 0 -3.1889 2.1908 2.1819 C 0 0 -3.6781 3.4266 1.4594 C 0 0 -4.9754 3.6713 1.7780 O 0 0 -3.0184 4.1517 0.7311 O 0 0 -2.4540 1.7327 -1.5894 C 0 0 -3.2064 2.2151 -2.8309 C 0 0 -4.4367 3.0172 -2.4878 C 0 0 -4.1471 4.2935 -2.1340 O 0 0 -5.5753 2.5684 -2.5154 O 0 0 -3.3466 -0.5589 -2.5177 H 0 0 -4.6068 -1.4275 -1.0143 C 0 0 -4.2451 1.1339 -0.5066 H 0 0 0.3865 0.4518 0.5240 H 0 0 3.6419 2.1647 1.7502 H 0 0 3.9018 -3.4211 -1.2241 H 0 0 0.8197 -1.4322 -1.2178 H 0 0 -2.1926 -2.8594 -2.3983 H 0 0 -0.8999 -1.0821 0.7478 H 0 0 -3.2485 -0.2054 1.2413 H 0 0 5.4941 2.1997 0.3920 H 0 0 6.6589 1.0445 -0.1912 H 0 0 7.2374 1.7580 2.0924 H 0 0 5.6783 1.1943 2.7121 H 0 0 6.8587 0.0288 2.0878 H 0 0 6.9061 -1.1543 -0.6872 H 0 0 6.1079 -2.6848 -0.3446 H 0 0 5.8778 -1.8894 -1.9189 H 0 0 3.0079 -5.6115 -0.1091 H 0 0 2.5757 -7.7658 -0.9766 H 0 0 1.0166 -7.2035 -1.7991 H 0 0 -1.1395 -6.0730 -2.0787 H 0 0 -0.9118 -6.3448 -0.3337 H 0 0 -2.1489 -5.2252 -0.8964 H 0 0 1.6000 4.6869 3.6379 H 0 0 2.7828 3.3834 3.7297 H 0 0 2.7118 4.4340 2.2955 H 0 0 -1.4602 4.0982 5.1573 H 0 0 -2.9452 2.4532 3.2129 H 0 0 -4.0330 1.4944 2.2659 H 0 0 -5.3098 4.4828 1.3401 H 0 0 -2.1799 2.6070 -0.9950 H 0 0 -1.5072 1.2839 -1.9152 H 0 0 -2.5503 2.8394 -3.4496 H 0 0 -3.5103 1.3838 -3.4745 H 0 0 -3.1934 4.5225 -2.1458 H 0 0 -5.5049 -0.8614 -1.2834 H 0 0 -4.6578 -2.3944 -1.5266 H 0 0 -4.6419 -1.6237 0.0626 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 4 > 0.996880000000004 > 124.58909 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2793 3.2052 2.0272 C 0 0 -0.8581 2.0217 1.3695 C 0 0 0.2520 1.3554 0.8783 N 0 0 1.4411 1.9912 1.1652 C 0 0 1.0643 3.2003 1.9043 C 0 0 2.7138 1.6616 0.8980 C 0 0 3.1273 0.4000 0.2493 C 0 0 2.3820 -0.6506 0.0809 N 0 0 3.2054 -1.6004 -0.4821 C 0 0 4.5226 -1.0150 -0.6554 C 0 0 4.5262 0.2494 -0.2086 C 0 0 2.8484 -2.8578 -0.7919 C 0 0 1.5290 -3.3550 -0.6228 C 0 0 0.4822 -2.5492 -1.0041 N 0 0 -0.7088 -3.2119 -0.8856 C 0 0 -0.4411 -4.4828 -0.4057 C 0 0 0.9821 -4.5655 -0.2222 C 0 0 -1.8772 -2.5591 -1.3330 C 0 0 -2.3146 -1.3915 -0.8347 C 0 0 -1.8266 -0.6111 0.1947 N 0 0 -2.7387 0.4535 0.5692 C 0 0 3 0 0 0 -3.4747 0.7082 -0.7855 C 0 0 2 0 0 0 -3.5717 -0.7243 -1.3826 C 0 0 2 0 0 0 -2.1666 1.6793 1.2697 C 0 0 5.6012 1.2770 -0.2134 C 0 0 6.3756 1.3031 1.0961 C 0 0 5.6657 -1.7620 -1.2563 C 0 0 1.6835 -5.7199 0.2542 C 0 0 2.8685 -5.7454 0.8771 C 0 0 -1.4387 -5.5558 -0.1380 C 0 0 2.0505 4.1924 2.4267 C 0 0 -0.9530 4.2746 2.7602 C 0 0 -1.2606 4.2253 3.9393 O 0 0 -1.1581 5.3277 1.9366 O 0 0 -3.2955 2.5115 1.8691 C 0 0 -3.5307 2.1456 3.3179 C 0 0 -4.5078 2.9318 3.8401 O 0 0 -2.9532 1.2757 3.9525 O 0 0 -2.7083 1.6834 -1.7131 C 0 0 -3.4724 2.0155 -2.9985 C 0 0 -2.7547 3.0597 -3.8192 C 0 0 -3.4724 3.3496 -4.9348 O 0 0 -1.6849 3.5832 -3.5472 O 0 0 -3.5513 -0.7103 -2.4765 H 0 0 -4.8446 -1.4411 -0.9258 C 0 0 -4.4733 1.1240 -0.6034 H 0 0 0.2000 0.4971 0.3522 H 0 0 3.5168 2.3196 1.2120 H 0 0 3.5861 -3.5537 -1.1818 H 0 0 0.5830 -1.6114 -1.3697 H 0 0 -2.4506 -3.0520 -2.1138 H 0 0 -1.1265 -0.9829 0.8243 H 0 0 -3.4526 -0.0023 1.2705 H 0 0 5.1792 2.2677 -0.4172 H 0 0 6.3015 1.0875 -1.0351 H 0 0 6.8645 0.3414 1.2842 H 0 0 5.7234 1.5245 1.9468 H 0 0 7.1527 2.0731 1.0588 H 0 0 5.8873 -2.6622 -0.6734 H 0 0 6.5818 -1.1651 -1.2867 H 0 0 5.4341 -2.0598 -2.2842 H 0 0 1.1849 -6.6793 0.1290 H 0 0 3.2882 -6.6911 1.2057 H 0 0 3.4406 -4.8508 1.0933 H 0 0 -2.4657 -5.1943 -0.2522 H 0 0 -1.3317 -5.9322 0.8849 H 0 0 -1.2949 -6.3897 -0.8328 H 0 0 2.7470 3.7135 3.1228 H 0 0 1.5709 5.0153 2.9649 H 0 0 2.6245 4.6336 1.6052 H 0 0 -1.6033 6.0711 2.3962 H 0 0 -4.2332 2.3329 1.3307 H 0 0 -3.1065 3.5816 1.7755 H 0 0 -4.6853 2.7137 4.7800 H 0 0 -1.7198 1.2801 -1.9676 H 0 0 -2.5289 2.6254 -1.1808 H 0 0 -4.4650 2.4049 -2.7458 H 0 0 -3.5852 1.1253 -3.6236 H 0 0 -3.0265 4.0249 -5.4894 H 0 0 -5.7319 -0.8939 -1.2620 H 0 0 -4.9000 -1.5360 0.1640 H 0 0 -4.8975 -2.4505 -1.3486 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 5 > 1.0219 > 124.61411 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1263 3.0192 2.4125 C 0 0 -0.6815 1.8985 1.6338 C 0 0 0.4443 1.2889 1.1066 N 0 0 1.6209 1.9003 1.4796 C 0 0 1.2181 3.0429 2.3052 C 0 0 2.9023 1.5880 1.2374 C 0 0 3.3472 0.3693 0.5282 C 0 0 2.5987 -0.6359 0.1828 N 0 0 3.4562 -1.5623 -0.3675 C 0 0 4.7998 -1.0095 -0.3401 C 0 0 4.7852 0.2098 0.2173 C 0 0 3.1208 -2.7811 -0.8215 C 0 0 1.7991 -3.3048 -0.8427 C 0 0 0.7322 -2.4585 -1.0263 N 0 0 -0.4340 -3.1700 -1.1247 C 0 0 -0.1317 -4.5148 -0.9650 C 0 0 1.2914 -4.5972 -0.8014 C 0 0 -1.6295 -2.4917 -1.4519 C 0 0 -2.0780 -1.3792 -0.8504 C 0 0 -1.5810 -0.6440 0.2089 N 0 0 -2.5134 0.3775 0.6581 C 0 0 3 0 0 0 -3.2721 0.6917 -0.6706 C 0 0 2 0 0 0 -3.3769 -0.7216 -1.3131 C 0 0 2 0 0 0 -1.9836 1.5591 1.4643 C 0 0 5.8845 1.1869 0.4397 C 0 0 6.4748 1.0757 1.8379 C 0 0 5.9890 -1.7436 -0.8641 C 0 0 2.1169 -5.7545 -0.6246 C 0 0 1.8934 -6.9823 -1.1088 C 0 0 -1.1198 -5.6300 -0.9825 C 0 0 2.1845 3.9992 2.9221 C 0 0 -0.8131 4.0063 3.2440 C 0 0 -1.1595 5.1152 2.8735 O 0 0 -0.9506 3.5208 4.4991 O 0 0 -3.1317 2.2841 2.1648 C 0 0 -3.5628 3.5551 1.4669 C 0 0 -4.8078 3.9105 1.8797 O 0 0 -2.9033 4.2164 0.6803 O 0 0 -2.5073 1.6765 -1.5958 C 0 0 -3.2534 2.0585 -2.8804 C 0 0 -4.4910 2.8963 -2.6474 C 0 0 -5.1940 3.0718 -3.7975 O 0 0 -4.8320 3.3851 -1.5802 O 0 0 -3.4108 -0.6717 -2.4053 H 0 0 -4.6137 -1.4816 -0.8269 C 0 0 -4.2633 1.1003 -0.4453 H 0 0 0.4121 0.4806 0.5050 H 0 0 3.6886 2.2207 1.6348 H 0 0 3.9012 -3.4439 -1.1868 H 0 0 0.8045 -1.4554 -1.1345 H 0 0 -2.2337 -2.9347 -2.2408 H 0 0 -0.8646 -1.0393 0.8050 H 0 0 -3.2037 -0.1539 1.3295 H 0 0 5.5283 2.2081 0.2637 H 0 0 6.6836 1.0313 -0.2942 H 0 0 7.2847 1.8015 1.9633 H 0 0 5.7253 1.2724 2.6112 H 0 0 6.8883 0.0766 2.0140 H 0 0 5.8771 -1.9464 -1.9343 H 0 0 6.9169 -1.1796 -0.7322 H 0 0 6.1161 -2.6968 -0.3398 H 0 0 3.0410 -5.6190 -0.0650 H 0 0 2.6064 -7.7779 -0.9175 H 0 0 1.0288 -7.2288 -1.7128 H 0 0 -1.1316 -6.1128 -1.9647 H 0 0 -0.8796 -6.3793 -0.2220 H 0 0 -2.1327 -5.2716 -0.7716 H 0 0 2.7755 4.5002 2.1481 H 0 0 1.6868 4.7806 3.5040 H 0 0 2.8667 3.4753 3.5997 H 0 0 -1.3897 4.1654 5.0941 H 0 0 -2.8892 2.5097 3.2051 H 0 0 -4.0080 1.6250 2.2161 H 0 0 -5.1062 4.7434 1.4562 H 0 0 -2.2723 2.5949 -1.0534 H 0 0 -1.5413 1.2422 -1.8830 H 0 0 -2.5788 2.6538 -3.5073 H 0 0 -3.5356 1.1658 -3.4448 H 0 0 -4.8096 2.6390 -4.5898 H 0 0 -5.5252 -0.9361 -1.0934 H 0 0 -4.6706 -2.4707 -1.2942 H 0 0 -4.6147 -1.6299 0.2579 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 6 > 1.09135000000001 > 124.68356 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2161 3.2079 1.9424 C 0 0 -0.7549 2.0158 1.2656 C 0 0 0.3828 1.3418 0.8558 N 0 0 1.5521 1.9751 1.2167 C 0 0 1.1319 3.2021 1.9005 C 0 0 2.8381 1.6284 1.0577 C 0 0 3.2932 0.3486 0.4741 C 0 0 2.5409 -0.6658 0.1669 N 0 0 3.4038 -1.6465 -0.2694 C 0 0 4.7561 -1.1186 -0.2142 C 0 0 4.7412 0.1392 0.2501 C 0 0 3.0602 -2.8874 -0.6510 C 0 0 1.7244 -3.3708 -0.7018 C 0 0 0.7093 -2.5158 -1.0567 N 0 0 -0.4791 -3.1900 -1.1387 C 0 0 -0.2455 -4.5164 -0.8056 C 0 0 1.1613 -4.6304 -0.5438 C 0 0 -1.6221 -2.5022 -1.6029 C 0 0 -2.0863 -1.3551 -1.0827 C 0 0 -1.6469 -0.5971 -0.0158 N 0 0 -2.5856 0.4454 0.3569 C 0 0 3 0 0 0 -3.2938 0.7191 -1.0100 C 0 0 2 0 0 0 -3.3395 -0.6965 -1.6506 C 0 0 2 0 0 0 -2.0551 1.6714 1.0902 C 0 0 5.8495 1.1108 0.4518 C 0 0 6.3621 1.1061 1.8844 C 0 0 5.9516 -1.9113 -0.6258 C 0 0 1.9257 -5.7848 -0.1763 C 0 0 1.6673 -7.0576 -0.4998 C 0 0 -1.2802 -5.5867 -0.7495 C 0 0 2.0843 4.2124 2.4494 C 0 0 -0.9287 4.3065 2.5912 C 0 0 -1.2627 5.3419 2.0395 O 0 0 -1.1219 4.0138 3.8966 O 0 0 -3.2162 2.5032 1.6263 C 0 0 -3.5078 2.1637 3.0708 C 0 0 -4.4467 3.0124 3.5642 O 0 0 -3.0059 1.2595 3.7216 O 0 0 -2.5324 1.7333 -1.9034 C 0 0 -3.3031 2.1440 -3.1632 C 0 0 -4.4962 3.0194 -2.8624 C 0 0 -5.3056 3.0966 -3.9495 O 0 0 -4.7129 3.6079 -1.8138 O 0 0 -3.2835 -0.6482 -2.7429 H 0 0 -4.6114 -1.4514 -1.2559 C 0 0 -4.3079 1.0959 -0.8347 H 0 0 0.3644 0.4732 0.3446 H 0 0 3.6169 2.2890 1.4227 H 0 0 3.8371 -3.5968 -0.9243 H 0 0 0.8307 -1.5354 -1.2744 H 0 0 -2.1729 -2.9700 -2.4157 H 0 0 -0.9737 -0.9856 0.6331 H 0 0 -3.3108 -0.0329 1.0315 H 0 0 5.5263 2.1202 0.1738 H 0 0 6.6831 0.8806 -0.2216 H 0 0 6.7510 0.1202 2.1612 H 0 0 5.5748 1.3721 2.5970 H 0 0 7.1749 1.8311 1.9956 H 0 0 6.8850 -1.3574 -0.4899 H 0 0 5.8851 -2.1884 -1.6831 H 0 0 6.0321 -2.8262 -0.0292 H 0 0 2.8312 -5.6107 0.4028 H 0 0 2.3354 -7.8466 -0.1693 H 0 0 0.8177 -7.3513 -1.1038 H 0 0 -1.1267 -6.2358 0.1182 H 0 0 -1.2478 -6.1952 -1.6586 H 0 0 -2.2875 -5.1662 -0.6620 H 0 0 2.7286 3.7614 3.2113 H 0 0 1.5727 5.0586 2.9177 H 0 0 2.7161 4.6180 1.6522 H 0 0 -1.5874 4.7366 4.3690 H 0 0 -4.1325 2.3066 1.0589 H 0 0 -3.0321 3.5723 1.5152 H 0 0 -4.6624 2.8113 4.4998 H 0 0 -1.5669 1.3101 -2.2075 H 0 0 -2.3080 2.6425 -1.3348 H 0 0 -3.6398 1.2636 -3.7180 H 0 0 -2.6368 2.7222 -3.8138 H 0 0 -6.0833 3.6713 -3.7846 H 0 0 -5.4986 -0.9137 -1.6068 H 0 0 -4.6996 -1.5758 -0.1713 H 0 0 -4.6297 -2.4497 -1.7066 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 7 > 1.15683 > 124.74904 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1383 3.0535 2.2722 C 0 0 -0.6983 1.8959 1.5553 C 0 0 0.4208 1.2813 1.0183 N 0 0 1.6001 1.9105 1.3519 C 0 0 1.2037 3.0836 2.1362 C 0 0 2.8789 1.5908 1.1059 C 0 0 3.3193 0.3421 0.4472 C 0 0 2.5646 -0.6647 0.1203 N 0 0 3.4203 -1.6202 -0.3814 C 0 0 4.7708 -1.0847 -0.3423 C 0 0 4.7611 0.1543 0.1699 C 0 0 3.0805 -2.8484 -0.8046 C 0 0 1.7551 -3.3634 -0.8393 C 0 0 0.6924 -2.5118 -1.0228 N 0 0 -0.4764 -3.2174 -1.1312 C 0 0 -0.1807 -4.5643 -0.9766 C 0 0 1.2413 -4.6539 -0.8087 C 0 0 -1.6677 -2.5327 -1.4606 C 0 0 -2.1089 -1.4163 -0.8612 C 0 0 -1.6063 -0.6838 0.1979 N 0 0 -2.5338 0.3402 0.6490 C 0 0 3 0 0 0 -3.2887 0.6606 -0.6782 C 0 0 2 0 0 0 -3.4021 -0.7480 -1.3271 C 0 0 2 0 0 0 -1.9984 1.5283 1.4413 C 0 0 5.8700 1.1228 0.3807 C 0 0 6.4235 1.0603 1.7969 C 0 0 5.9622 -1.8530 -0.8079 C 0 0 2.0601 -5.8162 -0.6376 C 0 0 1.8422 -7.0328 -1.1511 C 0 0 -1.1736 -5.6745 -1.0043 C 0 0 2.1714 4.0846 2.6762 C 0 0 -0.8260 4.0982 3.0279 C 0 0 -1.2554 5.1371 2.5553 O 0 0 -0.8702 3.7540 4.3352 O 0 0 -3.1337 2.2263 2.1886 C 0 0 -3.7335 3.3832 1.4217 C 0 0 -5.0224 3.5791 1.8040 O 0 0 -3.1604 4.0925 0.6095 O 0 0 -2.5177 1.6357 -1.6075 C 0 0 -3.2945 2.0603 -2.8541 C 0 0 -4.4870 2.9214 -2.5192 C 0 0 -5.6498 2.2242 -2.4935 O 0 0 -4.4167 4.1191 -2.2756 O 0 0 -3.4301 -0.6885 -2.4196 H 0 0 -4.6473 -1.4996 -0.8506 C 0 0 -4.2756 1.0782 -0.4492 H 0 0 0.3844 0.4440 0.4588 H 0 0 3.6675 2.2419 1.4667 H 0 0 3.8623 -3.5287 -1.1329 H 0 0 0.7695 -1.5084 -1.1249 H 0 0 -2.2743 -2.9729 -2.2493 H 0 0 -0.8890 -1.0795 0.7921 H 0 0 -3.2252 -0.1887 1.3207 H 0 0 5.5347 2.1409 0.1543 H 0 0 6.6852 0.9260 -0.3252 H 0 0 7.2298 1.7907 1.9180 H 0 0 5.6537 1.2824 2.5428 H 0 0 6.8330 0.0684 2.0174 H 0 0 5.8790 -2.0865 -1.8746 H 0 0 6.8956 -1.3008 -0.6649 H 0 0 6.0580 -2.7915 -0.2510 H 0 0 2.9738 -5.6942 -0.0581 H 0 0 2.5489 -7.8352 -0.9635 H 0 0 0.9875 -7.2620 -1.7763 H 0 0 -1.2070 -6.1283 -1.9998 H 0 0 -0.9227 -6.4475 -0.2714 H 0 0 -2.1799 -5.3164 -0.7617 H 0 0 1.6744 4.9079 3.1979 H 0 0 2.8559 3.6129 3.3892 H 0 0 2.7607 4.5267 1.8659 H 0 0 -1.3131 4.4402 4.8787 H 0 0 -2.8259 2.5763 3.1753 H 0 0 -3.9340 1.5035 2.3931 H 0 0 -5.4278 4.3410 1.3374 H 0 0 -2.2387 2.5387 -1.0591 H 0 0 -1.5741 1.1790 -1.9314 H 0 0 -2.6434 2.6622 -3.5011 H 0 0 -3.6022 1.2094 -3.4689 H 0 0 -5.5706 1.2663 -2.6891 H 0 0 -5.5526 -0.9493 -1.1269 H 0 0 -4.7058 -2.4896 -1.3155 H 0 0 -4.6583 -1.6437 0.2347 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 8 > 1.26617 > 124.85838 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1799 3.0496 2.1321 C 0 0 -0.7262 1.9194 1.3619 C 0 0 0.4062 1.2339 0.9564 N 0 0 1.5784 1.8030 1.4055 C 0 0 1.1675 2.9944 2.1549 C 0 0 2.8593 1.4294 1.2675 C 0 0 3.2984 0.1879 0.5961 C 0 0 2.5344 -0.8047 0.2502 N 0 0 3.3815 -1.7605 -0.2644 C 0 0 4.7380 -1.2444 -0.2051 C 0 0 4.7397 -0.0107 0.3212 C 0 0 3.0169 -2.9726 -0.7139 C 0 0 1.6720 -3.4275 -0.7637 C 0 0 0.6897 -2.5370 -1.1309 N 0 0 -0.5178 -3.1702 -1.2530 C 0 0 -0.3307 -4.5056 -0.9369 C 0 0 1.0586 -4.6625 -0.6088 C 0 0 -1.6202 -2.4347 -1.7398 C 0 0 -2.0691 -1.2942 -1.1920 C 0 0 -1.6508 -0.5994 -0.0745 N 0 0 -2.5681 0.4598 0.3036 C 0 0 3 0 0 0 -3.2005 0.8195 -1.0803 C 0 0 2 0 0 0 -3.2708 -0.5648 -1.7835 C 0 0 2 0 0 0 -2.0285 1.6288 1.1184 C 0 0 5.8620 0.9246 0.6044 C 0 0 5.9471 2.0458 -0.4208 C 0 0 5.9151 -2.0206 -0.6938 C 0 0 1.6796 -5.8992 -0.2390 C 0 0 2.7656 -6.0588 0.5280 C 0 0 -1.3706 -5.5722 -0.9501 C 0 0 2.1255 3.9275 2.8185 C 0 0 -0.8888 4.1250 2.8227 C 0 0 -1.2957 4.0677 3.9709 O 0 0 -0.9959 5.1955 2.0029 O 0 0 -3.1834 2.4682 1.6564 C 0 0 -3.5404 2.0614 3.0686 C 0 0 -4.5110 2.8794 3.5525 O 0 0 -3.0573 1.1365 3.7044 O 0 0 -2.3595 1.8460 -1.8826 C 0 0 -2.9879 2.2778 -3.2088 C 0 0 -4.3141 2.9660 -3.0240 C 0 0 -4.1599 4.1858 -2.4537 O 0 0 -5.3947 2.4923 -3.3447 O 0 0 -3.1675 -0.4749 -2.8691 H 0 0 -4.5855 -1.2859 -1.4746 C 0 0 -4.2058 1.2311 -0.9328 H 0 0 0.3819 0.4001 0.3902 H 0 0 3.6436 2.0378 1.7043 H 0 0 3.7765 -3.6727 -1.0509 H 0 0 0.8490 -1.5604 -1.3410 H 0 0 -2.1465 -2.8517 -2.5951 H 0 0 -1.0168 -1.0368 0.5829 H 0 0 -3.3406 -0.0212 0.9214 H 0 0 6.8166 0.3870 0.6124 H 0 0 5.7616 1.3452 1.6109 H 0 0 5.0379 2.6552 -0.4309 H 0 0 6.1005 1.6469 -1.4293 H 0 0 6.7896 2.7051 -0.1881 H 0 0 6.0422 -2.9369 -0.1079 H 0 0 6.8477 -1.4540 -0.6231 H 0 0 5.7861 -2.2943 -1.7463 H 0 0 1.1982 -6.8103 -0.5893 H 0 0 3.1300 -7.0569 0.7496 H 0 0 3.3047 -5.2269 0.9658 H 0 0 -2.3776 -5.1560 -1.0551 H 0 0 -1.3465 -6.1458 -0.0179 H 0 0 -1.1982 -6.2579 -1.7857 H 0 0 2.7238 3.3979 3.5673 H 0 0 1.6202 4.7505 3.3325 H 0 0 2.8015 4.3727 2.0810 H 0 0 -1.4594 5.9433 2.4366 H 0 0 -4.0815 2.3311 1.0436 H 0 0 -2.9639 3.5357 1.6131 H 0 0 -4.7665 2.6382 4.4684 H 0 0 -1.3617 1.4384 -2.0871 H 0 0 -2.2092 2.7465 -1.2760 H 0 0 -3.1300 1.4303 -3.8861 H 0 0 -2.3190 2.9710 -3.7330 H 0 0 -5.0195 4.6412 -2.3280 H 0 0 -5.4367 -0.7002 -1.8380 H 0 0 -4.7245 -1.4521 -0.4011 H 0 0 -4.6212 -2.2630 -1.9685 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 9 > 1.34150000000001 > 124.93371 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1183 3.1761 2.0096 C 0 0 -0.6705 1.9985 1.3193 C 0 0 0.4587 1.3187 0.8968 N 0 0 1.6353 1.9295 1.2722 C 0 0 1.2296 3.1492 1.9773 C 0 0 2.9169 1.5694 1.1088 C 0 0 3.3564 0.2969 0.4985 C 0 0 2.5924 -0.7034 0.1746 N 0 0 3.4435 -1.6837 -0.2846 C 0 0 4.8014 -1.1712 -0.2234 C 0 0 4.8013 0.0773 0.2653 C 0 0 3.0858 -2.9122 -0.6923 C 0 0 1.7454 -3.3811 -0.7516 C 0 0 0.7363 -2.5078 -1.0782 N 0 0 -0.4579 -3.1699 -1.1759 C 0 0 -0.2341 -4.5072 -0.8815 C 0 0 1.1722 -4.6401 -0.6283 C 0 0 -1.5971 -2.4614 -1.6178 C 0 0 -2.0475 -1.3208 -1.0721 C 0 0 -1.5945 -0.5867 0.0057 N 0 0 -2.5215 0.4576 0.4035 C 0 0 3 0 0 0 -3.2364 0.7603 -0.9541 C 0 0 2 0 0 0 -3.3001 -0.6428 -1.6171 C 0 0 2 0 0 0 -1.9747 1.6675 1.1503 C 0 0 5.9200 1.0336 0.4812 C 0 0 6.4401 0.9947 1.9107 C 0 0 5.9874 -1.9681 -0.6541 C 0 0 1.9278 -5.8117 -0.2992 C 0 0 1.6612 -7.0704 -0.6683 C 0 0 -1.2774 -5.5703 -0.8533 C 0 0 2.1933 4.1349 2.5499 C 0 0 -0.8209 4.2759 2.6673 C 0 0 -1.1620 4.2847 3.8382 O 0 0 -1.0034 5.2867 1.7874 O 0 0 -3.1235 2.4975 1.7150 C 0 0 -3.3794 2.1556 3.1659 C 0 0 -4.3193 2.9919 3.6783 O 0 0 -2.8501 1.2604 3.8073 O 0 0 -2.4730 1.7895 -1.8276 C 0 0 -3.1851 2.1641 -3.1284 C 0 0 -4.5236 2.8114 -2.8912 C 0 0 -4.3838 4.0470 -2.3525 O 0 0 -5.6017 2.2960 -3.1502 O 0 0 -3.2570 -0.5796 -2.7086 H 0 0 -4.5741 -1.3936 -1.2206 C 0 0 -4.2451 1.1448 -0.7635 H 0 0 0.4297 0.4564 0.3752 H 0 0 3.7034 2.2127 1.4883 H 0 0 3.8549 -3.6229 -0.9834 H 0 0 0.8654 -1.5229 -1.2693 H 0 0 -2.1591 -2.9089 -2.4345 H 0 0 -0.9203 -0.9931 0.6425 H 0 0 -3.2450 -0.0251 1.0767 H 0 0 5.6054 2.0515 0.2252 H 0 0 6.7476 0.8089 -0.2014 H 0 0 6.8197 -0.0007 2.1655 H 0 0 5.6596 1.2548 2.6327 H 0 0 7.2613 1.7086 2.0321 H 0 0 6.0610 -2.8942 -0.0742 H 0 0 6.9266 -1.4259 -0.5123 H 0 0 5.9140 -2.2255 -1.7159 H 0 0 2.8336 -5.6639 0.2868 H 0 0 2.3229 -7.8757 -0.3656 H 0 0 0.8110 -7.3361 -1.2841 H 0 0 -2.2804 -5.1445 -0.7448 H 0 0 -1.1236 -6.2492 -0.0089 H 0 0 -1.2561 -6.1490 -1.7819 H 0 0 2.8306 3.6591 3.3028 H 0 0 1.6913 4.9764 3.0366 H 0 0 2.8316 4.5502 1.7629 H 0 0 -1.4620 6.0505 2.1977 H 0 0 -4.0532 2.3001 1.1697 H 0 0 -2.9425 3.5671 1.6009 H 0 0 -4.5102 2.7919 4.6195 H 0 0 -1.4749 1.4075 -2.0747 H 0 0 -2.3192 2.7109 -1.2544 H 0 0 -3.3319 1.2946 -3.7760 H 0 0 -2.5692 2.8653 -3.7041 H 0 0 -5.2515 4.4760 -2.1936 H 0 0 -5.4604 -0.8431 -1.5535 H 0 0 -4.6520 -1.5346 -0.1374 H 0 0 -4.6052 -2.3842 -1.6869 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 10 > 1.53855 > 125.13076 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1892 3.4560 1.4075 C 0 0 -0.3736 2.2919 0.7019 C 0 0 0.6533 1.3673 0.7478 N 0 0 1.8162 1.8713 1.2889 C 0 0 1.4713 3.2176 1.7552 C 0 0 3.0462 1.3414 1.3751 C 0 0 3.3865 0.0064 0.8380 C 0 0 2.5363 -0.9296 0.5417 N 0 0 3.2865 -1.9965 0.1047 C 0 0 4.6876 -1.6102 0.1628 C 0 0 4.8039 -0.3540 0.6209 C 0 0 2.8071 -3.1873 -0.2959 C 0 0 1.4290 -3.5555 -0.3288 C 0 0 0.4770 -2.7271 0.2145 N 0 0 -0.7766 -3.2569 0.0790 C 0 0 -0.6477 -4.4921 -0.5388 C 0 0 0.7549 -4.6809 -0.7903 C 0 0 -1.8829 -2.5490 0.6070 C 0 0 -2.1081 -1.2373 0.4200 C 0 0 -1.4175 -0.2997 -0.3150 N 0 0 -2.1464 0.9305 -0.5950 C 0 0 3 0 0 0 -3.5914 0.5428 -0.1122 C 0 0 2 0 0 0 -3.3684 -0.5787 0.9378 C 0 0 2 0 0 0 -1.5739 2.1905 0.0738 C 0 0 6.0060 0.4824 0.8820 C 0 0 6.2449 1.5032 -0.2208 C 0 0 5.7922 -2.5250 -0.2495 C 0 0 1.4125 -5.7900 -1.4145 C 0 0 1.0437 -7.0754 -1.3526 C 0 0 -1.7710 -5.4091 -0.8812 C 0 0 2.4133 4.0911 2.5141 C 0 0 -0.4900 4.6775 1.8385 C 0 0 -0.2992 5.7869 1.3690 O 0 0 -1.3206 4.3929 2.8674 O 0 0 -2.4662 3.4081 -0.1540 C 0 0 -1.8451 4.3814 -1.1337 C 0 0 -2.5125 5.5640 -1.0961 O 0 0 -0.9091 4.1574 -1.8864 O 0 0 -4.4594 0.0107 -1.2844 C 0 0 -4.9051 1.0910 -2.2740 C 0 0 -5.9266 2.0374 -1.6914 C 0 0 -5.9999 3.1672 -2.4402 O 0 0 -6.6201 1.8310 -0.7069 O 0 0 -4.2149 -1.2759 0.9481 H 0 0 -3.1773 -0.0308 2.3524 C 0 0 -4.1244 1.3735 0.3608 H 0 0 0.6097 0.4685 0.2942 H 0 0 3.8538 1.9085 1.8242 H 0 0 3.5113 -3.9478 -0.6234 H 0 0 0.6732 -1.8412 0.6597 H 0 0 -2.6218 -3.1338 1.1500 H 0 0 -0.6306 -0.5840 -0.8853 H 0 0 -2.1252 1.1027 -1.6768 H 0 0 6.8978 -0.1473 0.9747 H 0 0 5.9116 0.9913 1.8475 H 0 0 5.4055 2.1993 -0.3163 H 0 0 6.3912 1.0116 -1.1886 H 0 0 7.1433 2.0896 -0.0022 H 0 0 6.7750 -2.0505 -0.1794 H 0 0 5.6631 -2.8413 -1.2901 H 0 0 5.8121 -3.4164 0.3863 H 0 0 2.3222 -5.5756 -1.9723 H 0 0 1.6326 -7.8338 -1.8585 H 0 0 0.1775 -7.4112 -0.7954 H 0 0 -1.8520 -6.2056 -0.1350 H 0 0 -1.6230 -5.8608 -1.8670 H 0 0 -2.7277 -4.8774 -0.9117 H 0 0 1.9502 5.0306 2.8297 H 0 0 3.2815 4.3468 1.8977 H 0 0 2.7646 3.5843 3.4191 H 0 0 -1.7824 5.1931 3.1972 H 0 0 -2.7073 3.9009 0.7897 H 0 0 -3.4221 3.1280 -0.6040 H 0 0 -2.1420 6.2109 -1.7336 H 0 0 -5.3507 -0.4832 -0.8770 H 0 0 -3.9053 -0.7580 -1.8378 H 0 0 -5.3716 0.6104 -3.1415 H 0 0 -4.0451 1.6669 -2.6285 H 0 0 -6.6660 3.7950 -2.0875 H 0 0 -4.0664 0.5232 2.6715 H 0 0 -2.3167 0.6401 2.4320 H 0 0 -3.0218 -0.8493 3.0640 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 11 > 1.71153000000001 > 125.30374 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3810 3.1324 2.1329 C 0 0 -0.9683 1.9595 1.4627 C 0 0 0.1350 1.3130 0.9327 N 0 0 1.3256 1.9507 1.2043 C 0 0 0.9591 3.1388 1.9801 C 0 0 2.5918 1.6390 0.8901 C 0 0 2.9918 0.4129 0.1678 C 0 0 2.2337 -0.6152 -0.0717 N 0 0 3.0450 -1.5327 -0.7005 C 0 0 4.3720 -0.9555 -0.8264 C 0 0 4.3891 0.2793 -0.3034 C 0 0 2.6791 -2.7615 -1.1000 C 0 0 1.3644 -3.2812 -0.9627 C 0 0 0.2972 -2.4461 -1.2010 N 0 0 -0.8817 -3.1408 -1.1484 C 0 0 -0.5842 -4.4604 -0.8504 C 0 0 0.8425 -4.5424 -0.7129 C 0 0 -2.0798 -2.4694 -1.4765 C 0 0 -2.5062 -1.3483 -0.8733 C 0 0 -1.9615 -0.6187 0.1657 N 0 0 -2.8640 0.3935 0.6801 C 0 0 3 0 0 0 -3.7489 0.6845 -0.5716 C 0 0 2 0 0 0 -3.8233 -0.6950 -1.2793 C 0 0 2 0 0 0 -2.2762 1.6060 1.3927 C 0 0 5.4954 1.2662 -0.1759 C 0 0 5.3923 2.3789 -1.2088 C 0 0 5.5060 -1.6795 -1.4721 C 0 0 1.5712 -5.7391 -0.4153 C 0 0 2.7569 -5.8286 0.2006 C 0 0 -1.5593 -5.5778 -0.7095 C 0 0 1.9496 4.1319 2.4912 C 0 0 -1.0442 4.1967 2.8830 C 0 0 -1.2900 4.1603 4.0770 O 0 0 -1.3127 5.2327 2.0561 O 0 0 -3.3856 2.4008 2.0763 C 0 0 -3.5150 2.0134 3.5329 C 0 0 -4.4416 2.8005 4.1390 O 0 0 -2.9035 1.1251 4.1075 O 0 0 -3.2549 1.8157 -1.5072 C 0 0 -1.9244 1.5955 -2.2306 C 0 0 -1.5198 2.8066 -3.0361 C 0 0 -0.2972 2.6073 -3.5928 O 0 0 -2.1759 3.8258 -3.1886 O 0 0 -3.8912 -0.5755 -2.3669 H 0 0 -5.0285 -1.5077 -0.7972 C 0 0 -4.7519 0.9844 -0.2402 H 0 0 0.0792 0.4651 0.3905 H 0 0 3.3969 2.2952 1.2015 H 0 0 3.4173 -3.4264 -1.5402 H 0 0 0.3757 -1.4660 -1.4386 H 0 0 -2.7024 -2.9260 -2.2422 H 0 0 -1.2129 -1.0164 0.7195 H 0 0 -3.4900 -0.1239 1.4224 H 0 0 6.4659 0.7714 -0.2924 H 0 0 5.5106 1.6925 0.8330 H 0 0 4.4638 2.9482 -1.0991 H 0 0 5.4264 1.9766 -2.2271 H 0 0 6.2284 3.0765 -1.0949 H 0 0 5.7542 -2.5858 -0.9097 H 0 0 6.4124 -1.0704 -1.5290 H 0 0 5.2478 -1.9649 -2.4975 H 0 0 1.0953 -6.6800 -0.6853 H 0 0 3.2000 -6.8021 0.3848 H 0 0 3.3047 -4.9618 0.5512 H 0 0 -1.3916 -6.1189 0.2274 H 0 0 -1.4524 -6.2809 -1.5417 H 0 0 -2.5925 -5.2167 -0.7020 H 0 0 1.4768 4.9438 3.0520 H 0 0 2.4996 4.5886 1.6616 H 0 0 2.6672 3.6498 3.1633 H 0 0 -1.7499 5.9734 2.5277 H 0 0 -4.3545 2.2044 1.6046 H 0 0 -3.2309 3.4762 1.9810 H 0 0 -4.5508 2.5699 5.0862 H 0 0 -3.2114 2.7546 -0.9410 H 0 0 -4.0306 1.9779 -2.2687 H 0 0 -2.0011 0.7517 -2.9235 H 0 0 -1.1241 1.3999 -1.5150 H 0 0 -0.0095 3.3786 -4.1262 H 0 0 -5.9610 -0.9814 -1.0275 H 0 0 -5.0000 -1.6856 0.2833 H 0 0 -5.0684 -2.4829 -1.2943 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 12 > 1.72968 > 125.32189 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1417 3.2362 1.8651 C 0 0 -0.6841 2.0266 1.2230 C 0 0 0.4500 1.3569 0.7974 N 0 0 1.6214 1.9967 1.1387 C 0 0 1.2054 3.2386 1.7979 C 0 0 2.9058 1.6414 0.9866 C 0 0 3.3560 0.3413 0.4434 C 0 0 2.5954 -0.6594 0.1115 N 0 0 3.4543 -1.6645 -0.2742 C 0 0 4.8148 -1.1665 -0.1620 C 0 0 4.8079 0.0955 0.2906 C 0 0 3.1038 -2.9027 -0.6581 C 0 0 1.7654 -3.3708 -0.7628 C 0 0 0.7634 -2.4981 -1.1131 N 0 0 -0.4285 -3.1606 -1.2354 C 0 0 -0.2091 -4.4993 -0.9455 C 0 0 1.1911 -4.6317 -0.6619 C 0 0 -1.5651 -2.4530 -1.6855 C 0 0 -2.0270 -1.3185 -1.1362 C 0 0 -1.5805 -0.5841 -0.0563 N 0 0 -2.5215 0.4409 0.3562 C 0 0 3 0 0 0 -3.2615 0.7363 -0.9906 C 0 0 2 0 0 0 -3.2935 -0.6592 -1.6714 C 0 0 2 0 0 0 -1.9841 1.6632 1.0907 C 0 0 5.9290 1.0411 0.5404 C 0 0 6.3522 1.0548 2.0022 C 0 0 6.0092 -1.9909 -0.5105 C 0 0 1.9385 -5.8046 -0.3191 C 0 0 1.6812 -7.0622 -0.6981 C 0 0 -1.2511 -5.5643 -0.9426 C 0 0 2.1603 4.2754 2.2900 C 0 0 -0.8541 4.3628 2.4640 C 0 0 -1.2278 5.3518 1.8556 O 0 0 -1.0025 4.1540 3.7912 O 0 0 -3.1373 2.4646 1.6866 C 0 0 -3.3120 2.1490 3.1558 C 0 0 -4.2246 2.9918 3.7054 O 0 0 -2.7474 1.2646 3.7819 O 0 0 -2.5429 1.7965 -1.8647 C 0 0 -3.2934 2.1707 -3.1446 C 0 0 -4.6430 2.7802 -2.8708 C 0 0 -4.5248 3.9927 -2.2765 O 0 0 -5.7118 2.2578 -3.1516 O 0 0 -3.2509 -0.5814 -2.7621 H 0 0 -4.5512 -1.4417 -1.2848 C 0 0 -4.2779 1.0900 -0.7812 H 0 0 0.4288 0.4749 0.3102 H 0 0 3.6862 2.3094 1.3339 H 0 0 3.8811 -3.6270 -0.8883 H 0 0 0.8949 -1.5120 -1.2952 H 0 0 -2.1235 -2.9031 -2.5031 H 0 0 -0.8997 -0.9861 0.5763 H 0 0 -3.2264 -0.0560 1.0387 H 0 0 5.6521 2.0521 0.2217 H 0 0 6.7960 0.7741 -0.0744 H 0 0 6.6938 0.0648 2.3237 H 0 0 5.5309 1.3596 2.6586 H 0 0 7.1779 1.7588 2.1483 H 0 0 6.0420 -2.9008 0.0983 H 0 0 6.9484 -1.4574 -0.3386 H 0 0 5.9840 -2.2781 -1.5670 H 0 0 2.8291 -5.6593 0.2901 H 0 0 2.3356 -7.8678 -0.3807 H 0 0 0.8463 -7.3267 -1.3353 H 0 0 -1.1164 -6.2421 -0.0941 H 0 0 -1.2059 -6.1432 -1.8701 H 0 0 -2.2576 -5.1410 -0.8589 H 0 0 2.8217 3.8578 3.0562 H 0 0 1.6513 5.1358 2.7348 H 0 0 2.7746 4.6541 1.4662 H 0 0 -1.4730 4.8958 4.2279 H 0 0 -4.0835 2.2163 1.1930 H 0 0 -3.0029 3.5364 1.5359 H 0 0 -4.3636 2.8051 4.6585 H 0 0 -1.5412 1.4430 -2.1383 H 0 0 -2.4004 2.7142 -1.2830 H 0 0 -3.4332 1.3053 -3.7996 H 0 0 -2.7089 2.8954 -3.7240 H 0 0 -5.4000 4.3978 -2.0971 H 0 0 -5.4489 -0.9070 -1.6132 H 0 0 -4.6263 -1.5949 -0.2030 H 0 0 -4.5609 -2.4281 -1.7613 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 13 > 1.73299 > 125.3252 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 0 0 999 V2000 -0.3412 3.1756 2.0411 C 0 0 -0.8710 1.9520 1.4166 C 0 0 0.2674 1.2991 0.9790 N 0 0 1.4323 1.9569 1.3065 C 0 0 1.0055 3.1929 1.9701 C 0 0 2.7196 1.6234 1.1346 C 0 0 3.1850 0.3386 0.5682 C 0 0 2.4371 -0.6646 0.2155 N 0 0 3.3084 -1.6498 -0.1918 C 0 0 4.6632 -1.1381 -0.0639 C 0 0 4.6400 0.1177 0.4049 C 0 0 2.9787 -2.8852 -0.6027 C 0 0 1.6531 -3.3871 -0.7191 C 0 0 0.6063 -2.5276 -0.9538 N 0 0 -0.5602 -3.2254 -1.1220 C 0 0 -0.2791 -4.5757 -0.9642 C 0 0 1.1314 -4.6747 -0.7254 C 0 0 -1.7376 -2.5370 -1.4925 C 0 0 -2.2082 -1.4237 -0.9083 C 0 0 -1.7416 -0.6777 0.1551 N 0 0 -2.6949 0.3217 0.6061 C 0 0 2 0 0 0 -3.4969 0.5923 -0.7093 C 0 0 2 0 0 0 -3.5206 -0.8064 -1.3818 C 0 0 2 0 0 0 -2.1660 1.5627 1.3143 C 0 0 5.7520 1.0497 0.7362 C 0 0 5.9771 2.0851 -0.3559 C 0 0 5.8680 -1.9413 -0.4265 C 0 0 1.9322 -5.8445 -0.5181 C 0 0 1.7377 -7.0542 -1.0570 C 0 0 -1.2737 -5.6826 -1.0436 C 0 0 1.9495 4.2422 2.4564 C 0 0 -1.0647 4.2982 2.6343 C 0 0 -1.3343 4.4078 3.8186 O 0 0 -1.3521 5.2072 1.6750 O 0 0 -3.3191 2.3516 1.9274 C 0 0 -3.4305 2.0918 3.4135 C 0 0 -4.3385 2.9395 3.9636 O 0 0 -2.8255 1.2434 4.0514 O 0 0 -2.8467 1.6635 -1.6183 C 0 0 -3.7027 2.0018 -2.8381 C 0 0 -3.0803 3.1286 -3.6169 C 0 0 -3.5132 4.3311 -3.1656 O 0 0 -2.2689 2.9871 -4.5205 O 0 0 -3.5356 -0.7324 -2.4735 H 0 0 -4.7316 -1.6267 -0.9294 C 0 0 -4.5140 0.9255 -0.4680 H 0 0 0.2547 0.4154 0.4952 H 0 0 3.4921 2.3058 1.4706 H 0 0 3.7724 -3.5851 -0.8516 H 0 0 0.6937 -1.5239 -1.0431 H 0 0 -2.3249 -2.9897 -2.2890 H 0 0 -1.0264 -1.0620 0.7603 H 0 0 -3.3563 -0.1926 1.3187 H 0 0 6.6838 0.4946 0.8905 H 0 0 5.5582 1.5502 1.6913 H 0 0 5.0874 2.7021 -0.5174 H 0 0 6.2364 1.6060 -1.3063 H 0 0 6.8013 2.7505 -0.0791 H 0 0 5.9476 -2.8281 0.2111 H 0 0 6.7964 -1.3742 -0.3154 H 0 0 5.8154 -2.2659 -1.4712 H 0 0 2.8103 -5.7342 0.1160 H 0 0 2.4276 -7.8629 -0.8369 H 0 0 0.9207 -7.2710 -1.7345 H 0 0 -1.0741 -6.4455 -0.2848 H 0 0 -1.2436 -6.1507 -2.0323 H 0 0 -2.2926 -5.3192 -0.8738 H 0 0 2.6228 3.8326 3.2165 H 0 0 1.4321 5.0941 2.9079 H 0 0 2.5514 4.6315 1.6285 H 0 0 -1.8276 5.9842 2.0387 H 0 0 -4.2767 2.0565 1.4840 H 0 0 -3.2218 3.4201 1.7287 H 0 0 -4.4362 2.7922 4.9285 H 0 0 -1.8489 1.3440 -1.9446 H 0 0 -2.6996 2.5894 -1.0498 H 0 0 -4.7181 2.2905 -2.5420 H 0 0 -3.8064 1.1515 -3.5193 H 0 0 -3.1049 5.0748 -3.6578 H 0 0 -5.6616 -1.1217 -1.2114 H 0 0 -4.7459 -1.7795 0.1549 H 0 0 -4.7345 -2.6143 -1.4033 H 0 0 1 2 1 0 1 5 2 0 1 32 1 0 2 3 1 0 2 24 2 0 3 4 1 0 3 47 1 0 4 5 1 0 4 6 2 0 5 31 1 0 6 7 1 0 6 48 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 9 12 2 0 10 27 1 0 11 10 2 0 11 25 1 0 12 13 1 0 12 49 1 0 13 14 1 0 14 15 1 0 14 50 1 0 15 16 2 0 15 18 1 0 16 17 1 0 16 30 1 0 17 13 2 0 17 28 1 0 18 19 2 0 18 51 1 0 19 20 1 0 20 21 1 0 20 52 1 0 21 22 1 0 21 24 1 0 21 53 1 0 22 23 1 0 22 39 1 0 22 46 1 0 23 19 1 0 23 44 1 0 23 45 1 0 24 35 1 0 25 26 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 29 2 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 32 33 2 0 32 34 1 0 34 71 1 0 35 36 1 0 35 72 1 0 35 73 1 0 36 37 1 0 36 38 2 0 37 74 1 0 39 40 1 0 39 75 1 0 39 76 1 0 40 41 1 0 40 77 1 0 40 78 1 0 41 42 1 0 41 43 2 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 14 > 2.02065 > 125.61286 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2656 3.4093 1.4908 C 0 0 -0.3725 2.3401 0.7110 C 0 0 0.7017 1.6264 0.2116 N 0 0 1.9190 2.1072 0.6280 C 0 0 1.6109 3.3045 1.4131 C 0 0 3.1462 1.6016 0.4411 C 0 0 3.3352 0.2587 -0.1486 C 0 0 2.5002 -0.7335 -0.0348 N 0 0 3.1283 -1.8119 -0.6136 C 0 0 4.4116 -1.3616 -1.1276 C 0 0 4.5953 -0.0629 -0.8437 C 0 0 2.6555 -3.0695 -0.6351 C 0 0 1.4037 -3.4396 -0.0723 C 0 0 0.2825 -2.7352 -0.4350 N 0 0 -0.8381 -3.2727 0.1496 C 0 0 -0.4355 -4.3550 0.9204 C 0 0 0.9884 -4.4706 0.7582 C 0 0 -2.1092 -2.7503 -0.2005 C 0 0 -2.4021 -1.4395 -0.2542 C 0 0 -1.6347 -0.3616 0.0933 N 0 0 -2.0649 0.9131 -0.4488 C 0 0 3 0 0 0 -3.5585 0.6285 -0.8066 C 0 0 2 0 0 0 -3.6955 -0.9292 -0.8543 C 0 0 2 0 0 0 -1.6853 2.0532 0.5110 C 0 0 5.7076 0.8668 -1.1710 C 0 0 6.7561 0.9147 -0.0695 C 0 0 5.3544 -2.2638 -1.8493 C 0 0 1.8949 -5.4265 1.3198 C 0 0 1.6195 -6.6874 1.6747 C 0 0 -1.3391 -5.2134 1.7362 C 0 0 2.6560 4.1664 2.0357 C 0 0 -0.3651 4.4702 2.2747 C 0 0 -0.5204 5.6128 1.8714 O 0 0 -0.7262 4.0289 3.5031 O 0 0 -2.8128 2.8165 1.1696 C 0 0 -3.2775 2.1102 2.4272 C 0 0 -4.3361 2.7514 2.9896 O 0 0 -2.7830 1.0990 2.9064 O 0 0 -3.9827 1.2249 -2.1655 C 0 0 -3.9675 2.7473 -2.2205 C 0 0 -4.3695 3.2330 -3.5898 C 0 0 -3.3502 3.1739 -4.4825 O 0 0 -5.4939 3.6241 -3.8745 O 0 0 -3.7557 -1.2728 -1.8955 H 0 0 -4.9449 -1.3948 -0.1066 C 0 0 -4.2360 1.0042 -0.0336 H 0 0 0.6077 0.7989 -0.3576 H 0 0 4.0307 2.1058 0.8139 H 0 0 3.2600 -3.8721 -1.0485 H 0 0 0.2787 -1.9523 -1.0755 H 0 0 -2.8626 -3.4748 -0.4991 H 0 0 -0.7157 -0.4976 0.4948 H 0 0 -1.5207 1.0770 -1.3899 H 0 0 6.1890 0.5647 -2.1083 H 0 0 5.3172 1.8743 -1.3535 H 0 0 7.5566 1.6105 -0.3407 H 0 0 6.3277 1.2496 0.8806 H 0 0 7.2069 -0.0708 0.0900 H 0 0 5.6432 -3.1083 -1.2147 H 0 0 4.8910 -2.6547 -2.7611 H 0 0 6.2752 -1.7506 -2.1422 H 0 0 2.9282 -5.1075 1.4464 H 0 0 2.4035 -7.3195 2.0795 H 0 0 0.6382 -7.1309 1.5608 H 0 0 -1.5594 -6.1453 1.2062 H 0 0 -0.8856 -5.4523 2.7032 H 0 0 -2.2898 -4.7107 1.9426 H 0 0 3.3170 4.5815 1.2678 H 0 0 3.2619 3.5902 2.7429 H 0 0 2.2269 5.0094 2.5852 H 0 0 -0.5335 3.0844 3.6891 H 0 0 -3.6598 2.9337 0.4941 H 0 0 -2.5284 3.8349 1.4308 H 0 0 -4.6361 3.5540 2.5116 H 0 0 -4.9959 0.8760 -2.4062 H 0 0 -3.3348 0.8261 -2.9574 H 0 0 -4.6799 3.1662 -1.5013 H 0 0 -2.9851 3.1639 -1.9760 H 0 0 -2.5026 2.8344 -4.1235 H 0 0 -4.8966 -1.1352 0.9570 H 0 0 -5.8418 -0.9297 -0.5292 H 0 0 -5.0702 -2.4802 -0.1802 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 15 > 2.23622 > 125.82843 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2104 3.1090 2.3378 C 0 0 -0.7999 1.9886 1.5858 C 0 0 0.3038 1.3562 1.0399 N 0 0 1.4996 1.9404 1.3981 C 0 0 1.1334 3.0942 2.2255 C 0 0 2.7703 1.6046 1.1297 C 0 0 3.1747 0.3962 0.3805 C 0 0 2.3968 -0.5835 0.0281 N 0 0 3.2171 -1.5032 -0.5859 C 0 0 4.5717 -0.9782 -0.5813 C 0 0 4.5995 0.2196 0.0207 C 0 0 2.8365 -2.6917 -1.0821 C 0 0 1.4992 -3.1718 -1.0733 C 0 0 0.4702 -2.2794 -1.2708 N 0 0 -0.7286 -2.9349 -1.3613 C 0 0 -0.4856 -4.2888 -1.1983 C 0 0 0.9273 -4.4340 -0.9939 C 0 0 -1.8893 -2.1959 -1.6783 C 0 0 -2.3117 -1.1158 -1.0024 C 0 0 -1.7999 -0.4821 0.1128 N 0 0 -2.7018 0.5195 0.6537 C 0 0 3 0 0 0 -3.4864 0.9392 -0.6338 C 0 0 2 0 0 0 -3.5976 -0.4029 -1.4042 C 0 0 2 0 0 0 -2.1112 1.6614 1.4712 C 0 0 5.7245 1.1672 0.2427 C 0 0 6.3442 1.0069 1.6233 C 0 0 5.7270 -1.7156 -1.1717 C 0 0 1.6033 -5.6811 -0.7953 C 0 0 2.7363 -5.8822 -0.1104 C 0 0 -1.4977 -5.3814 -1.2390 C 0 0 2.1265 4.0409 2.8139 C 0 0 -0.8778 4.1573 3.1065 C 0 0 -1.1395 4.0919 4.2958 O 0 0 -1.1286 5.2158 2.3027 O 0 0 -3.2247 2.4246 2.1822 C 0 0 -3.3693 1.9666 3.6166 C 0 0 -4.2875 2.7369 4.2562 O 0 0 -2.7763 1.0401 4.1486 O 0 0 -2.7621 2.0511 -1.4391 C 0 0 -3.5041 2.4859 -2.7079 C 0 0 -3.0148 1.8023 -3.9624 C 0 0 -3.9199 1.9586 -4.9623 O 0 0 -1.9530 1.2133 -4.0976 O 0 0 -3.6412 -0.2528 -2.4852 H 0 0 -4.8398 -1.1937 -0.9817 C 0 0 -4.4822 1.3137 -0.3655 H 0 0 0.2462 0.5400 0.4511 H 0 0 3.5771 2.2182 1.5158 H 0 0 3.5832 -3.3574 -1.5070 H 0 0 0.5894 -1.2824 -1.3927 H 0 0 -2.4946 -2.5693 -2.5010 H 0 0 -1.0877 -0.9379 0.6697 H 0 0 -3.3880 -0.0230 1.3204 H 0 0 5.3857 2.1998 0.1027 H 0 0 6.5036 1.0153 -0.5130 H 0 0 6.7488 -0.0020 1.7595 H 0 0 5.6140 1.1895 2.4183 H 0 0 7.1661 1.7188 1.7519 H 0 0 5.8472 -2.6928 -0.6919 H 0 0 6.6717 -1.1788 -1.0454 H 0 0 5.5778 -1.8698 -2.2455 H 0 0 1.1272 -6.5662 -1.2131 H 0 0 3.1422 -6.8845 -0.0162 H 0 0 3.2747 -5.0818 0.3834 H 0 0 -2.5195 -4.9892 -1.2196 H 0 0 -1.3832 -6.0457 -0.3762 H 0 0 -1.3791 -5.9735 -2.1522 H 0 0 2.8092 3.5136 3.4882 H 0 0 1.6516 4.8385 3.3931 H 0 0 2.7150 4.5205 2.0247 H 0 0 -1.5691 5.9466 2.7864 H 0 0 -4.1896 2.2520 1.6921 H 0 0 -3.0663 3.5029 2.1402 H 0 0 -4.4062 2.4614 5.1902 H 0 0 -1.7302 1.7581 -1.6639 H 0 0 -2.6970 2.9396 -0.7988 H 0 0 -3.3429 3.5594 -2.8632 H 0 0 -4.5805 2.3160 -2.5962 H 0 0 -3.6208 1.5335 -5.7943 H 0 0 -5.7484 -0.6233 -1.2025 H 0 0 -4.8406 -1.4279 0.0881 H 0 0 -4.9034 -2.1414 -1.5277 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 16 > 2.29634 > 125.88855 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5278 3.5826 0.8404 C 0 0 -0.1279 2.3722 0.3179 C 0 0 0.8412 1.3964 0.4667 N 0 0 2.0486 1.8917 0.9097 C 0 0 1.8013 3.3093 1.1935 C 0 0 3.2475 1.3034 1.0446 C 0 0 3.5111 -0.1061 0.6807 C 0 0 2.6117 -1.0084 0.4276 N 0 0 3.3052 -2.1633 0.1446 C 0 0 4.7251 -1.8678 0.2435 C 0 0 4.9078 -0.5856 0.5945 C 0 0 2.7625 -3.3527 -0.1703 C 0 0 1.3640 -3.6207 -0.2409 C 0 0 0.4708 -2.7554 0.3414 N 0 0 -0.8155 -3.1839 0.1651 C 0 0 -0.7719 -4.3936 -0.5103 C 0 0 0.6166 -4.6723 -0.7598 C 0 0 -1.8624 -2.4109 0.7179 C 0 0 -2.0370 -1.1035 0.4614 C 0 0 -1.3474 -0.2588 -0.3782 N 0 0 -2.0381 0.9741 -0.7167 C 0 0 3 0 0 0 -3.4484 0.7401 -0.0618 C 0 0 2 0 0 0 -3.2156 -0.3409 1.0239 C 0 0 2 0 0 0 -1.3558 2.2661 -0.2519 C 0 0 6.1555 0.1997 0.7918 C 0 0 6.5486 0.2881 2.2590 C 0 0 5.7815 -2.8919 -0.0058 C 0 0 1.2028 -5.7922 -1.4337 C 0 0 0.7297 -7.0438 -1.4689 C 0 0 -1.9571 -5.2049 -0.9056 C 0 0 2.8168 4.2166 1.8036 C 0 0 -0.0583 4.8965 1.1036 C 0 0 0.1781 5.9080 0.4645 O 0 0 -0.8594 4.8241 2.1908 O 0 0 -2.1942 3.4912 -0.6137 C 0 0 -1.5669 4.2840 -1.7410 C 0 0 -2.1879 5.4862 -1.8611 O 0 0 -0.6614 3.9152 -2.4738 O 0 0 -4.4588 0.2850 -1.1444 C 0 0 -5.9014 0.1717 -0.6508 C 0 0 -6.4596 1.4897 -0.1835 C 0 0 -6.6262 2.3487 -1.2185 O 0 0 -6.7323 1.7573 0.9780 O 0 0 -4.0883 -0.9909 1.1406 H 0 0 -2.8845 0.2720 2.3853 C 0 0 -3.8360 1.6525 0.4043 H 0 0 0.7245 0.4467 0.1499 H 0 0 4.0941 1.8783 1.4031 H 0 0 3.4214 -4.1870 -0.3968 H 0 0 0.7261 -1.9088 0.8317 H 0 0 -2.5837 -2.9307 1.3433 H 0 0 -0.6043 -0.6226 -0.9625 H 0 0 -2.1231 1.0306 -1.8095 H 0 0 6.0413 1.2063 0.3743 H 0 0 6.9824 -0.2521 0.2323 H 0 0 6.7301 -0.7070 2.6797 H 0 0 5.7706 0.7726 2.8575 H 0 0 7.4685 0.8717 2.3678 H 0 0 5.6567 -3.7471 0.6670 H 0 0 6.7889 -2.4992 0.1594 H 0 0 5.7342 -3.2508 -1.0392 H 0 0 2.1465 -5.6201 -1.9484 H 0 0 1.2741 -7.8141 -2.0059 H 0 0 -0.1800 -7.3429 -0.9627 H 0 0 -2.0953 -6.0394 -0.2113 H 0 0 -1.8409 -5.6018 -1.9188 H 0 0 -2.8736 -4.6058 -0.8975 H 0 0 3.1610 3.8189 2.7641 H 0 0 2.4221 5.2194 1.9924 H 0 0 3.6816 4.3269 1.1411 H 0 0 -1.2582 5.6931 2.4101 H 0 0 -2.3665 4.1220 0.2604 H 0 0 -3.1843 3.2022 -0.9836 H 0 0 -1.8115 6.0181 -2.5942 H 0 0 -4.1533 -0.6835 -1.5594 H 0 0 -4.4303 1.0020 -1.9750 H 0 0 -5.9921 -0.5498 0.1670 H 0 0 -6.5466 -0.2005 -1.4555 H 0 0 -6.9882 3.2109 -0.9223 H 0 0 -3.7223 0.8794 2.7441 H 0 0 -1.9962 0.9107 2.3524 H 0 0 -2.6996 -0.5123 3.1277 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 17 > 2.36045 > 125.95266 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4475 3.5643 1.4300 C 0 0 -0.2405 2.4114 0.8241 C 0 0 0.7695 1.4772 0.6858 N 0 0 2.0138 1.9668 1.0201 C 0 0 1.7678 3.3113 1.5501 C 0 0 3.2355 1.4274 0.8863 C 0 0 3.4655 0.0952 0.2877 C 0 0 2.5699 -0.8329 0.1367 N 0 0 3.2223 -1.8969 -0.4419 C 0 0 4.6129 -1.5167 -0.6326 C 0 0 4.8203 -0.2725 -0.1746 C 0 0 2.6690 -3.0775 -0.7713 C 0 0 1.3035 -3.4367 -0.5650 C 0 0 0.4672 -2.6059 0.1408 N 0 0 -0.7944 -3.1272 0.2252 C 0 0 -0.7854 -4.3576 -0.4149 C 0 0 0.5503 -4.5539 -0.9086 C 0 0 -1.7840 -2.4181 0.9476 C 0 0 -2.0276 -1.1027 0.8180 C 0 0 -1.4728 -0.1609 -0.0197 N 0 0 -2.2286 1.0778 -0.1493 C 0 0 3 0 0 0 -3.5623 0.6990 0.5906 C 0 0 2 0 0 0 -3.1649 -0.4405 1.5657 C 0 0 2 0 0 0 -1.5325 2.3264 0.4133 C 0 0 6.0425 0.5746 -0.1756 C 0 0 6.7887 0.5033 1.1484 C 0 0 5.6220 -2.4275 -1.2476 C 0 0 1.0798 -5.6633 -1.6438 C 0 0 0.7213 -6.9471 -1.5200 C 0 0 -1.9583 -5.2647 -0.5619 C 0 0 2.8348 4.1687 2.1439 C 0 0 -0.1352 4.7870 1.9821 C 0 0 -0.0175 5.8993 1.4959 O 0 0 -0.7784 4.4989 3.1364 O 0 0 -2.4381 3.5542 0.3484 C 0 0 -1.9821 4.5281 -0.7179 C 0 0 -2.6086 5.7219 -0.5526 O 0 0 -1.1997 4.2960 -1.6274 O 0 0 -4.6407 0.2014 -0.4030 C 0 0 -5.2309 1.3262 -1.2502 C 0 0 -6.3285 0.8026 -2.1360 C 0 0 -5.8199 0.2061 -3.2419 O 0 0 -7.5232 0.8858 -1.8904 O 0 0 -4.0033 -1.1303 1.7210 H 0 0 -2.7115 0.0842 2.9283 C 0 0 -3.9916 1.5304 1.1605 H 0 0 0.6388 0.5831 0.2394 H 0 0 4.1146 1.9829 1.1933 H 0 0 3.2971 -3.8353 -1.2327 H 0 0 0.7454 -1.7248 0.5506 H 0 0 -2.4175 -3.0040 1.6096 H 0 0 -0.8038 -0.4431 -0.7255 H 0 0 -2.4073 1.2605 -1.2149 H 0 0 5.7836 1.6151 -0.4017 H 0 0 6.7193 0.2639 -0.9796 H 0 0 7.1142 -0.5202 1.3635 H 0 0 6.1661 0.8435 1.9819 H 0 0 7.6795 1.1388 1.1130 H 0 0 6.6216 -1.9840 -1.2726 H 0 0 5.3442 -2.6704 -2.2787 H 0 0 5.6988 -3.3596 -0.6777 H 0 0 1.8759 -5.4509 -2.3549 H 0 0 1.2061 -7.7069 -2.1248 H 0 0 -0.0331 -7.2802 -0.8174 H 0 0 -1.9171 -6.0632 0.1853 H 0 0 -1.9851 -5.7143 -1.5594 H 0 0 -2.9016 -4.7254 -0.4273 H 0 0 3.3316 3.6493 2.9701 H 0 0 2.4421 5.1082 2.5436 H 0 0 3.5865 4.4241 1.3898 H 0 0 -1.1682 5.2995 3.5481 H 0 0 -2.5082 4.0424 1.3223 H 0 0 -3.4607 3.2861 0.0675 H 0 0 -2.3448 6.3693 -1.2407 H 0 0 -5.4575 -0.2694 0.1600 H 0 0 -4.2325 -0.5805 -1.0558 H 0 0 -4.4791 1.8148 -1.8783 H 0 0 -5.6600 2.1068 -0.6113 H 0 0 -6.5266 -0.1462 -3.8241 H 0 0 -3.5205 0.6410 3.4127 H 0 0 -1.8435 0.7465 2.8572 H 0 0 -2.4370 -0.7461 3.5884 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 18 > 2.45934000000001 > 126.05155 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3603 3.0033 2.0922 C 0 0 -0.9137 1.8402 1.3797 C 0 0 0.2114 1.2074 0.8798 N 0 0 1.3886 1.8336 1.2283 C 0 0 0.9850 3.0146 1.9978 C 0 0 2.6701 1.5135 0.9942 C 0 0 3.1093 0.2767 0.3142 C 0 0 2.3652 -0.7563 0.0535 N 0 0 3.2111 -1.6892 -0.5033 C 0 0 4.5437 -1.1143 -0.5656 C 0 0 4.5314 0.1326 -0.0715 C 0 0 2.8672 -2.9287 -0.8899 C 0 0 1.5446 -3.4422 -0.8181 C 0 0 0.4976 -2.6063 -1.1302 N 0 0 -0.6863 -3.2935 -1.1370 C 0 0 -0.4153 -4.6090 -0.7991 C 0 0 1.0012 -4.6964 -0.5784 C 0 0 -1.8540 -2.6189 -1.5545 C 0 0 -2.3083 -1.4844 -0.9993 C 0 0 -1.8405 -0.7461 0.0698 N 0 0 -2.7645 0.2991 0.4741 C 0 0 3 0 0 0 -3.4790 0.6087 -0.8811 C 0 0 2 0 0 0 -3.5725 -0.8102 -1.5204 C 0 0 2 0 0 0 -2.2159 1.4837 1.2523 C 0 0 5.6293 1.1224 0.0990 C 0 0 5.5828 2.2178 -0.9561 C 0 0 5.7125 -1.8535 -1.1264 C 0 0 1.7038 -5.8926 -0.2220 C 0 0 2.8542 -5.9802 0.4579 C 0 0 -1.4042 -5.7185 -0.6988 C 0 0 1.9483 4.0068 2.5600 C 0 0 -1.0630 4.0625 2.8129 C 0 0 -1.3608 4.0235 3.9948 O 0 0 -1.3043 5.0959 1.9742 O 0 0 -3.3610 2.2473 1.9119 C 0 0 -3.5457 1.8155 3.3496 C 0 0 -4.5074 2.5728 3.9385 O 0 0 -2.9464 0.9187 3.9236 O 0 0 -2.6982 1.5620 -1.8236 C 0 0 -2.9985 3.0445 -1.5873 C 0 0 -2.2972 3.9233 -2.5944 C 0 0 -2.6574 5.2196 -2.4110 O 0 0 -1.5095 3.5535 -3.4519 O 0 0 -3.5645 -0.7531 -2.6153 H 0 0 -4.8383 -1.5513 -1.0815 C 0 0 -4.4825 1.0177 -0.7133 H 0 0 0.1791 0.3647 0.3272 H 0 0 3.4585 2.1620 1.3601 H 0 0 3.6287 -3.6053 -1.2682 H 0 0 0.5958 -1.6311 -1.3799 H 0 0 -2.4219 -3.0763 -2.3611 H 0 0 -1.1439 -1.1382 0.6911 H 0 0 -3.4890 -0.1946 1.1384 H 0 0 6.6047 0.6267 0.0437 H 0 0 5.5896 1.5656 1.1000 H 0 0 4.6501 2.7887 -0.9060 H 0 0 5.6714 1.7988 -1.9643 H 0 0 6.4119 2.9174 -0.8085 H 0 0 6.6215 -1.2460 -1.1446 H 0 0 5.5142 -2.1633 -2.1580 H 0 0 5.9262 -2.7462 -0.5291 H 0 0 1.2361 -6.8347 -0.5021 H 0 0 3.2792 -6.9536 0.6808 H 0 0 3.3893 -5.1117 0.8233 H 0 0 -1.2890 -6.2523 0.2501 H 0 0 -1.2596 -6.4298 -1.5182 H 0 0 -2.4337 -5.3500 -0.7475 H 0 0 2.6322 3.5233 3.2655 H 0 0 1.4476 4.8168 3.0987 H 0 0 2.5381 4.4662 1.7597 H 0 0 -1.7678 5.8331 2.4258 H 0 0 -4.3051 2.0535 1.3892 H 0 0 -3.2157 3.3268 1.8591 H 0 0 -4.6525 2.3135 4.8733 H 0 0 -2.9739 1.3402 -2.8632 H 0 0 -1.6180 1.3827 -1.7561 H 0 0 -2.6686 3.3632 -0.5976 H 0 0 -4.0766 3.2180 -1.6777 H 0 0 -2.2113 5.8155 -3.0499 H 0 0 -5.7313 -0.9982 -1.3913 H 0 0 -4.8865 -1.6879 0.0039 H 0 0 -4.8873 -2.5441 -1.5418 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 19 > 2.47995 > 126.07216 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3669 2.7320 2.6867 C 0 0 -0.9299 1.6713 1.8350 C 0 0 0.1892 1.1020 1.2520 N 0 0 1.3703 1.6839 1.6571 C 0 0 0.9770 2.7592 2.5730 C 0 0 2.6477 1.3985 1.3631 C 0 0 3.0734 0.2577 0.5251 C 0 0 2.3335 -0.7528 0.1783 N 0 0 3.1683 -1.6001 -0.5153 C 0 0 4.4884 -0.9959 -0.5664 C 0 0 4.4795 0.1863 0.0672 C 0 0 2.8269 -2.7950 -1.0252 C 0 0 1.5155 -3.3369 -0.9607 C 0 0 0.4481 -2.4925 -1.1578 N 0 0 -0.7265 -3.1951 -1.1980 C 0 0 -0.4274 -4.5321 -0.9958 C 0 0 0.9971 -4.6171 -0.8284 C 0 0 -1.9127 -2.5003 -1.5206 C 0 0 -2.3518 -1.4156 -0.8630 C 0 0 -1.8547 -0.7675 0.2527 N 0 0 -2.7711 0.2401 0.7561 C 0 0 3 0 0 0 -3.4820 0.6742 -0.5602 C 0 0 2 0 0 0 -3.6171 -0.6837 -1.3102 C 0 0 2 0 0 0 -2.2340 1.3480 1.6533 C 0 0 5.5675 1.1739 0.3030 C 0 0 5.4448 2.3937 -0.5987 C 0 0 5.6414 -1.6437 -1.2584 C 0 0 1.7271 -5.8309 -0.6149 C 0 0 2.9084 -5.9656 0.0012 C 0 0 -1.3972 -5.6622 -0.9743 C 0 0 1.9494 3.6726 3.2424 C 0 0 -1.0547 3.6751 3.5662 C 0 0 -1.4491 4.7805 3.2355 O 0 0 -1.1446 3.1484 4.8087 O 0 0 -3.3764 2.0227 2.4111 C 0 0 -3.8415 3.3163 1.7778 C 0 0 -5.0274 3.6953 2.3230 O 0 0 -3.2539 3.9714 0.9317 O 0 0 -2.6580 1.6796 -1.4043 C 0 0 -3.4876 2.2992 -2.5326 C 0 0 -2.6881 3.3007 -3.3292 C 0 0 -3.4626 3.8471 -4.3015 O 0 0 -1.5157 3.5947 -3.1511 O 0 0 -3.6160 -0.5421 -2.3963 H 0 0 -4.8891 -1.4357 -0.9151 C 0 0 -4.4621 1.1120 -0.3338 H 0 0 0.1491 0.3417 0.5909 H 0 0 3.4431 1.9962 1.7946 H 0 0 3.5814 -3.4110 -1.5064 H 0 0 0.5252 -1.4960 -1.3148 H 0 0 -2.4982 -2.8885 -2.3503 H 0 0 -1.1520 -1.2146 0.8282 H 0 0 -3.4914 -0.3214 1.3685 H 0 0 6.5472 0.7137 0.1331 H 0 0 5.5752 1.4860 1.3531 H 0 0 4.5087 2.9340 -0.4249 H 0 0 5.4818 2.1092 -1.6558 H 0 0 6.2713 3.0862 -0.4084 H 0 0 6.5417 -1.0231 -1.2420 H 0 0 5.4019 -1.8327 -2.3104 H 0 0 5.8918 -2.5972 -0.7814 H 0 0 1.2566 -6.7495 -0.9606 H 0 0 3.3519 -6.9501 0.1126 H 0 0 3.4521 -5.1283 0.4227 H 0 0 -1.2377 -6.2891 -0.0910 H 0 0 -1.2757 -6.2825 -1.8680 H 0 0 -2.4323 -5.3077 -0.9451 H 0 0 2.6347 3.1052 3.8807 H 0 0 1.4564 4.4167 3.8750 H 0 0 2.5372 4.2201 2.4981 H 0 0 -1.5856 3.7605 5.4354 H 0 0 -3.1120 2.2063 3.4543 H 0 0 -4.2427 1.3500 2.4528 H 0 0 -5.3459 4.5430 1.9456 H 0 0 -1.7681 1.1963 -1.8278 H 0 0 -2.2784 2.4899 -0.7769 H 0 0 -4.3540 2.8181 -2.1074 H 0 0 -3.8386 1.5256 -3.2222 H 0 0 -2.9667 4.5019 -4.8377 H 0 0 -5.7751 -0.8410 -1.1603 H 0 0 -4.9232 -1.6667 0.1545 H 0 0 -4.9638 -2.3833 -1.4593 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 20 > 2.5168 > 126.10901 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5627 3.1643 2.0216 C 0 0 -0.1924 2.2248 1.1760 C 0 0 0.8009 1.4711 0.5770 N 0 0 2.0705 1.8225 0.9737 C 0 0 1.8901 2.9550 1.8837 C 0 0 3.2546 1.2762 0.6621 C 0 0 3.3444 0.0132 -0.0984 C 0 0 2.4504 -0.9314 -0.0846 N 0 0 2.9887 -1.9588 -0.8234 C 0 0 4.2860 -1.5284 -1.3166 C 0 0 4.5624 -0.2925 -0.8727 C 0 0 2.4216 -3.1638 -0.9986 C 0 0 1.1583 -3.5042 -0.4447 C 0 0 0.0982 -2.6632 -0.6915 N 0 0 -1.0654 -3.1805 -0.1796 C 0 0 -0.7539 -4.3857 0.4306 C 0 0 0.6613 -4.5835 0.2698 C 0 0 -2.2876 -2.5203 -0.4584 C 0 0 -2.4859 -1.1956 -0.3435 C 0 0 -1.6514 -0.2204 0.1495 N 0 0 -2.0967 1.1489 -0.0770 C 0 0 3 0 0 0 -3.6379 0.9066 -0.2055 C 0 0 2 0 0 0 -3.7556 -0.5129 -0.8323 C 0 0 2 0 0 0 -1.5346 2.1181 0.9794 C 0 0 5.7261 0.5995 -1.1152 C 0 0 6.8010 0.4401 -0.0504 C 0 0 5.1466 -2.3876 -2.1798 C 0 0 1.3902 -5.7236 0.7401 C 0 0 2.6988 -5.7928 1.0155 C 0 0 -1.7114 -5.3089 1.1021 C 0 0 3.0240 3.6823 2.5241 C 0 0 0.0625 4.2371 2.8785 C 0 0 -0.1517 5.3806 2.5129 O 0 0 -0.0924 3.7729 4.1391 O 0 0 -2.5235 2.9984 1.7172 C 0 0 -2.6877 4.3422 1.0336 C 0 0 -3.5274 5.1512 1.7324 O 0 0 -2.1553 4.6824 -0.0140 O 0 0 -4.4443 1.9883 -0.9569 C 0 0 -4.0749 2.2428 -2.4227 C 0 0 -4.8837 1.4318 -3.4129 C 0 0 -4.3755 1.5322 -4.6694 O 0 0 -5.8855 0.7810 -3.1523 O 0 0 -3.6921 -0.4542 -1.9242 H 0 0 -5.0610 -1.2007 -0.4337 C 0 0 -4.0613 0.8334 0.8066 H 0 0 0.6233 0.7458 -0.1006 H 0 0 4.1838 1.6909 1.0365 H 0 0 2.9477 -3.9440 -1.5414 H 0 0 0.1592 -1.8074 -1.2272 H 0 0 -3.0877 -3.1474 -0.8418 H 0 0 -0.7501 -0.4617 0.5389 H 0 0 -1.7014 1.4707 -1.0476 H 0 0 6.1644 0.3885 -2.0975 H 0 0 5.3999 1.6448 -1.1582 H 0 0 7.6394 1.1127 -0.2584 H 0 0 7.1887 -0.5841 -0.0304 H 0 0 6.4188 0.6776 0.9476 H 0 0 5.3934 -3.3243 -1.6690 H 0 0 4.6349 -2.6260 -3.1181 H 0 0 6.0924 -1.9009 -2.4357 H 0 0 0.8132 -6.6283 0.9232 H 0 0 3.3708 -4.9500 0.9087 H 0 0 3.1261 -6.7211 1.3815 H 0 0 -2.6908 -4.8423 1.2470 H 0 0 -1.8517 -6.2123 0.4999 H 0 0 -1.3370 -5.6022 2.0882 H 0 0 3.6134 3.0037 3.1496 H 0 0 2.6850 4.5026 3.1639 H 0 0 3.6817 4.1150 1.7629 H 0 0 -0.4176 4.4698 4.7480 H 0 0 -2.2046 3.1570 2.7499 H 0 0 -3.5053 2.5307 1.8032 H 0 0 -3.8920 4.7584 2.5542 H 0 0 -4.3265 2.9348 -0.4246 H 0 0 -5.5119 1.7523 -0.8735 H 0 0 -3.0120 2.0644 -2.6006 H 0 0 -4.2834 3.2949 -2.6533 H 0 0 -3.5785 2.0983 -4.7522 H 0 0 -5.1010 -1.3900 0.6448 H 0 0 -5.1750 -2.1611 -0.9468 H 0 0 -5.9278 -0.5881 -0.6992 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 21 > 2.55984000000001 > 126.15205 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3116 2.8093 2.5274 C 0 0 -0.8782 1.6990 1.7441 C 0 0 0.2278 1.1566 1.1121 N 0 0 1.4098 1.7743 1.4581 C 0 0 1.0253 2.8679 2.3563 C 0 0 2.6824 1.5066 1.1296 C 0 0 3.1081 0.3435 0.3227 C 0 0 2.3781 -0.6891 0.0227 N 0 0 3.2129 -1.5451 -0.6612 C 0 0 4.5201 -0.9204 -0.7615 C 0 0 4.5071 0.2751 -0.1542 C 0 0 2.8808 -2.7598 -1.1288 C 0 0 1.5804 -3.3210 -1.0184 C 0 0 0.4947 -2.4989 -1.2098 N 0 0 -0.6692 -3.2199 -1.1967 C 0 0 -0.3434 -4.5467 -0.9711 C 0 0 1.0862 -4.6054 -0.8395 C 0 0 -1.8751 -2.5494 -1.4964 C 0 0 -2.3167 -1.4694 -0.8330 C 0 0 -1.8000 -0.8066 0.2650 N 0 0 -2.7219 0.1825 0.7944 C 0 0 3 0 0 0 -3.4826 0.5967 -0.5005 C 0 0 2 0 0 0 -3.6091 -0.7653 -1.2452 C 0 0 2 0 0 0 -2.1739 1.3078 1.6637 C 0 0 5.5699 1.3072 -0.0212 C 0 0 6.3397 1.1716 1.2841 C 0 0 5.6741 -1.5658 -1.4527 C 0 0 1.8408 -5.8014 -0.6116 C 0 0 3.0363 -5.9004 -0.0166 C 0 0 -1.2944 -5.6906 -0.8941 C 0 0 1.9961 3.8411 2.9384 C 0 0 -0.9972 3.8081 3.3455 C 0 0 -1.1737 3.7214 4.5494 O 0 0 -1.3591 4.8564 2.5729 O 0 0 -3.2767 1.9005 2.5390 C 0 0 -3.9478 3.1202 1.9478 C 0 0 -4.9915 3.4940 2.7345 O 0 0 -3.6250 3.7192 0.9348 O 0 0 -2.7091 1.6219 -1.3694 C 0 0 -3.5819 2.2113 -2.4813 C 0 0 -2.8386 3.2517 -3.2826 C 0 0 -3.6644 3.8034 -4.2086 O 0 0 -1.6665 3.5679 -3.1454 O 0 0 -3.6416 -0.6257 -2.3311 H 0 0 -4.8539 -1.5430 -0.8142 C 0 0 -4.4655 1.0108 -0.2448 H 0 0 0.1817 0.3654 0.4887 H 0 0 3.4786 2.1348 1.5145 H 0 0 3.6346 -3.3765 -1.6106 H 0 0 0.5517 -1.5059 -1.3939 H 0 0 -2.4744 -2.9545 -2.3079 H 0 0 -1.0676 -1.2336 0.8185 H 0 0 -3.4098 -0.3929 1.4298 H 0 0 5.1372 2.3110 -0.0967 H 0 0 6.2754 1.2338 -0.8568 H 0 0 6.8365 0.1976 1.3501 H 0 0 5.6831 1.2765 2.1538 H 0 0 7.1101 1.9467 1.3489 H 0 0 5.9101 -2.5305 -0.9908 H 0 0 6.5812 -0.9565 -1.4037 H 0 0 5.4464 -1.7317 -2.5108 H 0 0 1.3789 -6.7362 -0.9238 H 0 0 3.4990 -6.8738 0.1111 H 0 0 3.5739 -5.0431 0.3710 H 0 0 -2.3347 -5.3516 -0.8619 H 0 0 -1.1119 -6.2830 0.0084 H 0 0 -1.1768 -6.3404 -1.7671 H 0 0 2.7344 3.3239 3.5601 H 0 0 1.5094 4.5901 3.5703 H 0 0 2.5233 4.3804 2.1444 H 0 0 -1.8088 5.5563 3.0925 H 0 0 -2.9001 2.1439 3.5350 H 0 0 -4.0595 1.1506 2.7102 H 0 0 -5.4445 4.2899 2.3830 H 0 0 -1.8153 1.1625 -1.8110 H 0 0 -2.3404 2.4477 -0.7547 H 0 0 -4.4628 2.6897 -2.0388 H 0 0 -3.9102 1.4282 -3.1714 H 0 0 -3.2062 4.4838 -4.7466 H 0 0 -5.7589 -0.9686 -1.0386 H 0 0 -4.8555 -1.7696 0.2570 H 0 0 -4.9227 -2.4946 -1.3524 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 22 > 2.57052 > 126.16273 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4779 3.1716 1.9964 C 0 0 -0.2900 2.2204 1.1770 C 0 0 0.6930 1.4947 0.5288 N 0 0 1.9697 1.8672 0.8798 C 0 0 1.8027 2.9913 1.8031 C 0 0 3.1507 1.3430 0.5221 C 0 0 3.2354 0.0855 -0.2484 C 0 0 2.3591 -0.8751 -0.2104 N 0 0 2.8907 -1.8889 -0.9727 C 0 0 4.1632 -1.4327 -1.5060 C 0 0 4.4318 -0.1940 -1.0652 C 0 0 2.3407 -3.1033 -1.1381 C 0 0 1.1017 -3.4733 -0.5495 C 0 0 0.0197 -2.6482 -0.7510 N 0 0 -1.1188 -3.1954 -0.2144 C 0 0 -0.7677 -4.4031 0.3684 C 0 0 0.6455 -4.5724 0.1625 C 0 0 -2.3599 -2.5535 -0.4489 C 0 0 -2.5795 -1.2365 -0.2926 C 0 0 -1.7503 -0.2614 0.2102 N 0 0 -2.2129 1.1042 0.0011 C 0 0 3 0 0 0 -3.7512 0.8517 -0.0919 C 0 0 2 0 0 0 -3.8702 -0.5614 -0.7393 C 0 0 2 0 0 0 -1.6357 2.0750 1.0445 C 0 0 5.5704 0.7203 -1.3418 C 0 0 6.6831 0.5750 -0.3145 C 0 0 5.0103 -2.2719 -2.4017 C 0 0 1.4076 -5.7071 0.5919 C 0 0 2.7262 -5.7613 0.8185 C 0 0 -1.6885 -5.3533 1.0536 C 0 0 2.9462 3.7431 2.3963 C 0 0 -0.0126 4.2376 2.8675 C 0 0 -0.3084 5.3613 2.4977 O 0 0 -0.0593 3.7926 4.1437 O 0 0 -2.6174 2.8982 1.8532 C 0 0 -2.9076 4.2320 1.1940 C 0 0 -3.8093 4.9509 1.9137 O 0 0 -2.4091 4.6416 0.1548 O 0 0 -4.6054 1.9321 -0.7898 C 0 0 -4.0626 2.5567 -2.0750 C 0 0 -4.1499 1.6354 -3.2651 C 0 0 -2.9462 1.3935 -3.8395 O 0 0 -5.1965 1.1505 -3.6767 O 0 0 -3.8433 -0.4868 -1.8303 H 0 0 -5.1550 -1.2757 -0.3184 C 0 0 -4.1516 0.7415 0.9263 H 0 0 0.5019 0.7619 -0.1370 H 0 0 4.0853 1.7723 0.8654 H 0 0 2.8641 -3.8692 -1.7035 H 0 0 0.0491 -1.7836 -1.2751 H 0 0 -3.1553 -3.1853 -0.8342 H 0 0 -0.8309 -0.4951 0.5602 H 0 0 -1.8421 1.4215 -0.9808 H 0 0 5.9791 0.5225 -2.3394 H 0 0 5.2242 1.7597 -1.3677 H 0 0 7.5017 1.2640 -0.5462 H 0 0 7.0899 -0.4420 -0.3137 H 0 0 6.3303 0.7998 0.6971 H 0 0 5.2926 -3.2054 -1.9033 H 0 0 4.4717 -2.5172 -3.3229 H 0 0 5.9372 -1.7659 -2.6878 H 0 0 0.8506 -6.6223 0.7842 H 0 0 3.3827 -4.9081 0.6977 H 0 0 3.1791 -6.6881 1.1564 H 0 0 -2.6719 -4.9072 1.2325 H 0 0 -1.8291 -6.2511 0.4433 H 0 0 -1.2807 -5.6523 2.0247 H 0 0 3.5749 3.0775 2.9970 H 0 0 2.6163 4.5569 3.0492 H 0 0 3.5629 4.1888 1.6088 H 0 0 -0.3755 4.4859 4.7615 H 0 0 -2.2383 3.0773 2.8620 H 0 0 -3.5590 2.3686 2.0065 H 0 0 -4.1311 4.5125 2.7304 H 0 0 -4.7634 2.7493 -0.0783 H 0 0 -5.6075 1.5299 -0.9810 H 0 0 -3.0477 2.9380 -1.9392 H 0 0 -4.6678 3.4360 -2.3303 H 0 0 -2.1768 1.8345 -3.4214 H 0 0 -5.1753 -1.4611 0.7613 H 0 0 -5.2562 -2.2406 -0.8256 H 0 0 -6.0386 -0.6839 -0.5758 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 23 > 2.57813 > 126.17034 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3708 3.4433 1.3880 C 0 0 -0.2612 2.2862 0.7301 C 0 0 0.7301 1.3230 0.7628 N 0 0 1.9274 1.7893 1.2596 C 0 0 1.6489 3.1540 1.7145 C 0 0 3.1392 1.2146 1.3077 C 0 0 3.4010 -0.1303 0.7542 C 0 0 2.5148 -1.0651 0.5896 N 0 0 3.1918 -2.1368 0.0563 C 0 0 4.5917 -1.7606 -0.0714 C 0 0 4.7753 -0.5024 0.3583 C 0 0 2.6528 -3.3203 -0.2868 C 0 0 1.2792 -3.6800 -0.1441 C 0 0 0.3766 -2.7676 0.3533 N 0 0 -0.8951 -3.2731 0.3659 C 0 0 -0.8279 -4.5735 -0.1075 C 0 0 0.5505 -4.8314 -0.4179 C 0 0 -1.9505 -2.4861 0.8868 C 0 0 -2.1326 -1.1766 0.6448 C 0 0 -1.4403 -0.2970 -0.1573 N 0 0 -2.1317 0.9516 -0.4536 C 0 0 3 0 0 0 -3.5697 0.6381 0.0988 C 0 0 2 0 0 0 -3.3462 -0.4493 1.1835 C 0 0 2 0 0 0 -1.4871 2.2109 0.1497 C 0 0 6.0046 0.3295 0.4535 C 0 0 6.0983 1.3470 -0.6741 C 0 0 5.6270 -2.6865 -0.6172 C 0 0 1.0473 -6.0676 -0.9415 C 0 0 2.1915 -6.6750 -0.6030 C 0 0 -1.9623 -5.5285 -0.2540 C 0 0 2.6442 3.9944 2.4423 C 0 0 -0.2521 4.6979 1.8104 C 0 0 -1.0601 4.8005 2.7187 O 0 0 0.2068 5.7184 1.0514 O 0 0 -2.3440 3.4522 -0.0831 C 0 0 -1.7284 4.3698 -1.1180 C 0 0 -2.3438 5.5803 -1.0875 O 0 0 -0.8377 4.0844 -1.9043 O 0 0 -4.5024 0.0952 -1.0172 C 0 0 -4.9495 1.1538 -2.0294 C 0 0 -5.9188 2.1540 -1.4474 C 0 0 -6.0124 3.2401 -2.2563 O 0 0 -6.5594 2.0205 -0.4156 O 0 0 -4.2172 -1.1120 1.2543 H 0 0 -3.0784 0.1443 2.5670 C 0 0 -4.0533 1.5055 0.5587 H 0 0 0.6373 0.4193 0.3269 H 0 0 3.9876 1.7513 1.7170 H 0 0 3.3049 -4.0759 -0.7150 H 0 0 0.6183 -1.8390 0.6700 H 0 0 -2.6905 -3.0078 1.4897 H 0 0 -0.6924 -0.6344 -0.7505 H 0 0 -2.1470 1.0865 -1.5407 H 0 0 6.8983 -0.3036 0.4284 H 0 0 6.0411 0.8416 1.4213 H 0 0 5.2576 2.0478 -0.6576 H 0 0 6.1104 0.8529 -1.6516 H 0 0 7.0210 1.9288 -0.5799 H 0 0 6.6157 -2.2222 -0.6702 H 0 0 5.3660 -3.0012 -1.6332 H 0 0 5.7169 -3.5782 0.0123 H 0 0 0.4066 -6.5904 -1.6490 H 0 0 2.4547 -7.6275 -1.0514 H 0 0 2.8762 -6.2637 0.1300 H 0 0 -2.9082 -5.0959 0.0858 H 0 0 -1.7778 -6.4332 0.3343 H 0 0 -2.0850 -5.8149 -1.3035 H 0 0 3.0067 3.4754 3.3360 H 0 0 2.2236 4.9483 2.7738 H 0 0 3.5005 4.2202 1.7983 H 0 0 -0.1923 6.5759 1.3113 H 0 0 -2.5302 3.9813 0.8531 H 0 0 -3.3263 3.1941 -0.4872 H 0 0 -1.9770 6.1916 -1.7613 H 0 0 -5.3935 -0.3503 -0.5567 H 0 0 -3.9984 -0.7132 -1.5617 H 0 0 -5.4627 0.6569 -2.8607 H 0 0 -4.0856 1.6885 -2.4353 H 0 0 -6.6463 3.9016 -1.9058 H 0 0 -3.9315 0.7467 2.8967 H 0 0 -2.1890 0.7810 2.5877 H 0 0 -2.9284 -0.6520 3.3045 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 24 > 2.69759000000001 > 126.2898 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2736 2.7232 2.5880 C 0 0 -0.8061 1.6877 1.6854 C 0 0 0.3348 1.0688 1.2030 N 0 0 1.5006 1.6085 1.7014 C 0 0 1.0752 2.6985 2.5852 C 0 0 2.7864 1.2758 1.5130 C 0 0 3.2383 0.1128 0.7204 C 0 0 2.4914 -0.8701 0.3140 N 0 0 3.3490 -1.7561 -0.2987 C 0 0 4.6921 -1.2056 -0.2360 C 0 0 4.6754 -0.0191 0.3895 C 0 0 3.0058 -2.9416 -0.8287 C 0 0 1.6746 -3.4367 -0.8708 C 0 0 0.6533 -2.5559 -1.1419 N 0 0 -0.5363 -3.2198 -1.2815 C 0 0 -0.2969 -4.5672 -1.0671 C 0 0 1.1058 -4.6999 -0.7884 C 0 0 -1.6733 -2.4911 -1.6944 C 0 0 -2.1263 -1.3832 -1.0870 C 0 0 -1.6905 -0.7239 0.0468 N 0 0 -2.6122 0.3169 0.4691 C 0 0 3 0 0 0 -3.2351 0.7351 -0.8996 C 0 0 2 0 0 0 -3.3438 -0.6366 -1.6287 C 0 0 2 0 0 0 -2.1025 1.4239 1.3858 C 0 0 5.7786 0.9231 0.7201 C 0 0 5.7993 2.1303 -0.2061 C 0 0 5.8760 -1.9052 -0.8160 C 0 0 1.7763 -5.9386 -0.5269 C 0 0 2.8961 -6.1158 0.1856 C 0 0 -1.3012 -5.6656 -1.1331 C 0 0 2.0238 3.5604 3.3512 C 0 0 -0.9896 3.6628 3.4495 C 0 0 -1.2422 4.8212 3.1648 O 0 0 -1.2745 3.0654 4.6292 O 0 0 -3.2744 2.1698 2.0217 C 0 0 -3.5458 3.5195 1.3937 C 0 0 -4.7842 3.9528 1.7478 O 0 0 -2.7797 4.1722 0.7022 O 0 0 -2.3503 1.7298 -1.6972 C 0 0 -2.9737 2.2228 -3.0084 C 0 0 -4.2188 3.0520 -2.8093 C 0 0 -4.9426 3.0952 -3.9571 O 0 0 -4.5380 3.6391 -1.7869 O 0 0 -3.2715 -0.5267 -2.7149 H 0 0 -4.6549 -1.3555 -1.3019 C 0 0 -4.2238 1.1793 -0.7374 H 0 0 0.3205 0.3141 0.5346 H 0 0 3.5651 1.8483 2.0049 H 0 0 3.7751 -3.5893 -1.2405 H 0 0 0.7751 -1.5620 -1.2848 H 0 0 -2.2146 -2.8784 -2.5544 H 0 0 -1.0424 -1.1780 0.6781 H 0 0 -3.3830 -0.2139 1.0471 H 0 0 6.7480 0.4171 0.6545 H 0 0 5.6975 1.2526 1.7616 H 0 0 4.8742 2.7111 -0.1345 H 0 0 5.9293 1.8245 -1.2498 H 0 0 6.6311 2.7917 0.0570 H 0 0 6.0457 -2.8604 -0.3080 H 0 0 6.7943 -1.3184 -0.7255 H 0 0 5.7250 -2.0997 -1.8833 H 0 0 1.3079 -6.8390 -0.9200 H 0 0 3.2976 -7.1146 0.3246 H 0 0 3.4285 -5.2992 0.6589 H 0 0 -2.3237 -5.2779 -1.1819 H 0 0 -1.2325 -6.3043 -0.2467 H 0 0 -1.1296 -6.2823 -2.0211 H 0 0 2.6326 2.9551 4.0310 H 0 0 1.5101 4.3117 3.9583 H 0 0 2.6907 4.0980 2.6688 H 0 0 -1.7378 3.6729 5.2445 H 0 0 -3.1334 2.2916 3.0975 H 0 0 -4.1916 1.5754 1.9203 H 0 0 -4.9825 4.8353 1.3682 H 0 0 -1.3840 1.2663 -1.9327 H 0 0 -2.1210 2.6027 -1.0819 H 0 0 -3.2100 1.3792 -3.6631 H 0 0 -2.2471 2.8549 -3.5319 H 0 0 -5.7512 3.6417 -3.8575 H 0 0 -5.5106 -0.7511 -1.6211 H 0 0 -4.7656 -1.5576 -0.2316 H 0 0 -4.7129 -2.3156 -1.8262 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 25 > 2.86857000000001 > 126.46078 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5740 3.4064 1.7748 C 0 0 -1.0942 2.1374 1.2338 C 0 0 0.0501 1.4797 0.8215 N 0 0 1.2050 2.1941 1.0457 C 0 0 0.7693 3.4514 1.6585 C 0 0 2.4895 1.8994 0.7998 C 0 0 2.9547 0.6226 0.2164 C 0 0 2.2224 -0.4207 -0.0430 N 0 0 3.0913 -1.3661 -0.5387 C 0 0 4.4257 -0.7895 -0.5605 C 0 0 4.3937 0.4652 -0.0902 C 0 0 2.7806 -2.6163 -0.9162 C 0 0 1.4801 -3.1899 -0.8859 C 0 0 0.3661 -2.3998 -1.0472 N 0 0 -0.7667 -3.1717 -1.0822 C 0 0 -0.3889 -4.4961 -0.9061 C 0 0 1.0398 -4.5045 -0.8005 C 0 0 -2.0215 -2.5805 -1.3560 C 0 0 -2.4946 -1.4492 -0.8097 C 0 0 -1.9485 -0.5819 0.1170 N 0 0 -2.8996 0.4011 0.6018 C 0 0 3 0 0 0 -3.8934 0.4843 -0.5995 C 0 0 2 0 0 0 -3.9000 -0.9630 -1.1528 C 0 0 2 0 0 0 -2.3833 1.7196 1.1702 C 0 0 5.4798 1.4721 0.0556 C 0 0 6.0484 1.5010 1.4666 C 0 0 5.6246 -1.5386 -1.0391 C 0 0 1.9253 -5.6176 -0.6336 C 0 0 1.7555 -6.8542 -1.1176 C 0 0 -1.3176 -5.6605 -0.8528 C 0 0 1.7031 4.5471 2.0542 C 0 0 -1.2993 4.5420 2.3407 C 0 0 -1.7495 5.4729 1.6935 O 0 0 -1.3588 4.4185 3.6856 O 0 0 -3.5361 2.5372 1.7488 C 0 0 -3.6501 2.3386 3.2436 C 0 0 -4.5603 3.2064 3.7568 O 0 0 -3.0445 1.5187 3.9173 O 0 0 -3.6142 1.5613 -1.6806 C 0 0 -2.5192 1.3282 -2.7234 C 0 0 -1.1192 1.6451 -2.2706 C 0 0 -0.9334 2.9649 -2.0203 O 0 0 -0.2268 0.8121 -2.1810 O 0 0 -4.0842 -0.9770 -2.2325 H 0 0 -4.9734 -1.8203 -0.4730 C 0 0 -4.8906 0.7216 -0.2042 H 0 0 0.0473 0.5785 0.3708 H 0 0 3.2590 2.6191 1.0570 H 0 0 3.5776 -3.2751 -1.2528 H 0 0 0.3836 -1.3970 -1.1762 H 0 0 -2.6721 -3.1355 -2.0289 H 0 0 -1.1530 -0.8843 0.6648 H 0 0 -3.4277 -0.0889 1.4338 H 0 0 5.1169 2.4678 -0.2218 H 0 0 6.2933 1.2586 -0.6468 H 0 0 6.4688 0.5279 1.7429 H 0 0 5.2846 1.7621 2.2056 H 0 0 6.8494 2.2441 1.5347 H 0 0 5.7696 -2.4510 -0.4513 H 0 0 6.5445 -0.9537 -0.9518 H 0 0 5.5114 -1.8159 -2.0923 H 0 0 2.8489 -5.4353 -0.0865 H 0 0 2.5083 -7.6146 -0.9384 H 0 0 0.8946 -7.1393 -1.7100 H 0 0 -0.9921 -6.3902 -0.1051 H 0 0 -1.3671 -6.1521 -1.8294 H 0 0 -2.3315 -5.3514 -0.5779 H 0 0 2.4153 4.1931 2.8067 H 0 0 1.1809 5.4082 2.4817 H 0 0 2.2628 4.9080 1.1850 H 0 0 -1.8296 5.1716 4.1020 H 0 0 -4.4951 2.2351 1.3170 H 0 0 -3.4349 3.5961 1.5079 H 0 0 -4.6607 3.0964 4.7263 H 0 0 -3.4788 2.5366 -1.2003 H 0 0 -4.5499 1.6542 -2.2510 H 0 0 -2.7131 1.9706 -3.5931 H 0 0 -2.5327 0.3094 -3.1197 H 0 0 -1.7202 3.5328 -2.1625 H 0 0 -5.9692 -1.4021 -0.6559 H 0 0 -4.8285 -1.8831 0.6111 H 0 0 -4.9672 -2.8421 -0.8685 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 26 > 2.88090000000001 > 126.47311 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3018 3.4225 1.4696 C 0 0 -0.3046 2.3021 0.7282 C 0 0 0.7233 1.3813 0.6508 N 0 0 1.9175 1.8524 1.1506 C 0 0 1.6009 3.1597 1.7312 C 0 0 3.1501 1.3227 1.1134 C 0 0 3.4321 0.0283 0.4590 C 0 0 2.5705 -0.9248 0.2719 N 0 0 3.2588 -1.9388 -0.3517 C 0 0 4.6346 -1.5007 -0.5269 C 0 0 4.7986 -0.2710 -0.0144 C 0 0 2.7458 -3.1245 -0.7258 C 0 0 1.3924 -3.5356 -0.5346 C 0 0 0.4699 -2.6629 -0.0100 N 0 0 -0.7665 -3.2385 0.0832 C 0 0 -0.6529 -4.5460 -0.3695 C 0 0 0.7192 -4.7316 -0.7557 C 0 0 -1.8430 -2.5019 0.6369 C 0 0 -2.0730 -1.1906 0.4512 C 0 0 -1.4183 -0.2476 -0.3107 N 0 0 -2.1482 0.9969 -0.5275 C 0 0 3 0 0 0 -3.5781 0.5907 -0.0154 C 0 0 2 0 0 0 -3.3162 -0.5372 1.0189 C 0 0 2 0 0 0 -1.5415 2.2277 0.1707 C 0 0 5.9863 0.6228 0.0196 C 0 0 6.7559 0.5038 1.3265 C 0 0 5.6717 -2.3453 -1.1878 C 0 0 1.3495 -5.9030 -1.2869 C 0 0 1.0589 -7.1728 -0.9782 C 0 0 -1.7646 -5.5359 -0.4439 C 0 0 2.5856 3.9688 2.5073 C 0 0 -0.3605 4.6034 2.0248 C 0 0 -1.1660 4.5819 2.9409 O 0 0 0.0577 5.7142 1.3771 O 0 0 -2.4482 3.4500 0.0650 C 0 0 -1.8772 4.4983 -0.8668 C 0 0 -2.5254 5.6788 -0.6891 O 0 0 -0.9946 4.3302 -1.6950 O 0 0 -4.4594 0.0526 -1.1756 C 0 0 -4.9671 1.1366 -2.1285 C 0 0 -5.9814 2.0585 -1.5014 C 0 0 -7.0406 1.3741 -1.0061 O 0 0 -5.8892 3.2778 -1.4774 O 0 0 -4.1608 -1.2363 1.0500 H 0 0 -3.0814 -0.0050 2.4325 C 0 0 -4.1167 1.4080 0.4739 H 0 0 0.6533 0.5178 0.1363 H 0 0 3.9950 1.8530 1.5381 H 0 0 3.4021 -3.8464 -1.2046 H 0 0 0.6789 -1.7189 0.2831 H 0 0 -2.5643 -3.0713 1.2197 H 0 0 -0.6717 -0.5290 -0.9337 H 0 0 -2.1612 1.2107 -1.6021 H 0 0 5.6823 1.6636 -0.1381 H 0 0 6.6612 0.3882 -0.8113 H 0 0 7.1285 -0.5157 1.4742 H 0 0 6.1325 0.7652 2.1876 H 0 0 7.6178 1.1789 1.3171 H 0 0 6.6524 -1.8612 -1.2053 H 0 0 5.3913 -2.5569 -2.2251 H 0 0 5.7914 -3.2960 -0.6576 H 0 0 2.1696 -5.7512 -1.9860 H 0 0 1.6185 -7.9838 -1.4332 H 0 0 0.2884 -7.4411 -0.2654 H 0 0 -2.7416 -5.0418 -0.4555 H 0 0 -1.7353 -6.2041 0.4224 H 0 0 -1.6976 -6.1359 -1.3566 H 0 0 2.9965 3.3839 3.3371 H 0 0 2.1389 4.8684 2.9405 H 0 0 3.4119 4.2891 1.8641 H 0 0 -0.3676 6.5247 1.7296 H 0 0 -2.6572 3.8677 1.0518 H 0 0 -3.4164 3.1938 -0.3707 H 0 0 -2.1884 6.3731 -1.2945 H 0 0 -5.3186 -0.4837 -0.7541 H 0 0 -3.8961 -0.6844 -1.7616 H 0 0 -5.4443 0.6728 -3.0000 H 0 0 -4.1402 1.7435 -2.5107 H 0 0 -7.7114 1.9728 -0.6141 H 0 0 -3.9560 0.5538 2.7817 H 0 0 -2.2115 0.6549 2.4964 H 0 0 -2.9154 -0.8327 3.1309 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 27 > 3.03708 > 126.62929 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3801 3.3290 1.9259 C 0 0 -0.2478 2.2924 1.0875 C 0 0 0.7519 1.3480 0.9491 N 0 0 1.9532 1.7424 1.4971 C 0 0 1.6671 3.0071 2.1791 C 0 0 3.1708 1.1824 1.4281 C 0 0 3.4205 -0.0606 0.6702 C 0 0 2.5374 -0.9793 0.4221 N 0 0 3.1986 -1.9579 -0.2811 C 0 0 4.5851 -1.5416 -0.4268 C 0 0 4.7754 -0.3474 0.1562 C 0 0 2.6546 -3.0979 -0.7431 C 0 0 1.2892 -3.4837 -0.5873 C 0 0 0.3806 -2.6151 -0.0320 N 0 0 -0.8713 -3.1642 0.0162 C 0 0 -0.7830 -4.4481 -0.5051 C 0 0 0.5900 -4.6490 -0.8790 C 0 0 -1.9381 -2.4353 0.5992 C 0 0 -2.1264 -1.1072 0.5105 C 0 0 -1.4312 -0.1293 -0.1654 N 0 0 -2.1145 1.1528 -0.2884 C 0 0 3 0 0 0 -3.5605 0.7655 0.1882 C 0 0 2 0 0 0 -3.3541 -0.4592 1.1177 C 0 0 2 0 0 0 -1.4765 2.3044 0.5077 C 0 0 5.9936 0.4952 0.2927 C 0 0 5.9936 1.6662 -0.6793 C 0 0 5.5977 -2.3645 -1.1501 C 0 0 1.1987 -5.8085 -1.4591 C 0 0 0.8778 -7.0840 -1.2088 C 0 0 -1.9170 -5.4048 -0.6490 C 0 0 2.6639 3.7186 3.0317 C 0 0 -0.2590 4.4736 2.5766 C 0 0 -1.0881 4.3918 3.4674 O 0 0 0.2095 5.6264 2.0473 O 0 0 -2.3396 3.5629 0.4795 C 0 0 -1.7020 4.6645 -0.3409 C 0 0 -2.3024 5.8521 -0.0687 O 0 0 -0.8084 4.5317 -1.1639 O 0 0 -4.4695 0.3895 -1.0079 C 0 0 -4.8824 1.6020 -1.8392 C 0 0 -5.8118 1.1915 -2.9488 C 0 0 -5.1209 0.6937 -4.0037 O 0 0 -7.0305 1.2766 -2.9061 O 0 0 -4.2239 -1.1263 1.0784 H 0 0 -3.1166 -0.0573 2.5739 C 0 0 -4.0626 1.5617 0.7480 H 0 0 0.6645 0.5336 0.3626 H 0 0 4.0255 1.6528 1.9010 H 0 0 3.2920 -3.8001 -1.2738 H 0 0 0.6090 -1.6929 0.3120 H 0 0 -2.6860 -3.0238 1.1273 H 0 0 -0.6837 -0.3838 -0.7989 H 0 0 -2.1109 1.4477 -1.3434 H 0 0 6.8947 -0.1030 0.1186 H 0 0 6.0850 0.8642 1.3202 H 0 0 5.1451 2.3358 -0.5059 H 0 0 5.9463 1.3184 -1.7169 H 0 0 6.9111 2.2519 -0.5624 H 0 0 5.7379 -3.3288 -0.6506 H 0 0 6.5744 -1.8754 -1.1992 H 0 0 5.2792 -2.5493 -2.1817 H 0 0 2.0269 -5.6436 -2.1457 H 0 0 1.4231 -7.8857 -1.6964 H 0 0 0.0964 -7.3662 -0.5129 H 0 0 -2.8802 -4.8845 -0.6657 H 0 0 -1.9262 -6.1089 0.1889 H 0 0 -1.8406 -5.9685 -1.5840 H 0 0 3.0504 3.0526 3.8107 H 0 0 2.2367 4.5891 3.5379 H 0 0 3.5047 4.0716 2.4255 H 0 0 -0.1995 6.4137 2.4657 H 0 0 -2.5634 3.9019 1.4930 H 0 0 -3.3028 3.3806 -0.0064 H 0 0 -1.9201 6.5829 -0.5996 H 0 0 -5.3800 -0.0940 -0.6294 H 0 0 -3.9772 -0.3515 -1.6503 H 0 0 -4.0241 2.1212 -2.2777 H 0 0 -5.4062 2.3372 -1.2172 H 0 0 -5.7163 0.4161 -4.7322 H 0 0 -3.9785 0.4940 2.9643 H 0 0 -2.2300 0.5717 2.6983 H 0 0 -2.9788 -0.9454 3.2005 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 28 > 3.04557000000001 > 126.63778 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6655 3.1431 2.0478 C 0 0 -0.0252 2.1704 1.1915 C 0 0 1.0088 1.4608 0.6099 N 0 0 2.2468 1.8188 1.0853 C 0 0 2.0025 2.9598 1.9718 C 0 0 3.4423 1.2560 0.8607 C 0 0 3.5606 -0.0182 0.1186 C 0 0 2.6696 -0.9676 0.1101 N 0 0 3.2428 -2.0044 -0.5889 C 0 0 4.5605 -1.5745 -1.0316 C 0 0 4.8069 -0.3245 -0.6102 C 0 0 2.7017 -3.2210 -0.7690 C 0 0 1.4203 -3.5942 -0.2783 C 0 0 0.3462 -2.7777 -0.5336 N 0 0 -0.8138 -3.3384 -0.0562 C 0 0 -0.4850 -4.5497 0.5372 C 0 0 0.9331 -4.7184 0.3737 C 0 0 -2.0506 -2.6987 -0.3288 C 0 0 -2.2752 -1.3815 -0.1817 C 0 0 -1.4522 -0.4101 0.3202 N 0 0 -1.7951 0.9430 -0.0655 C 0 0 3 0 0 0 -3.3003 0.8079 -0.4577 C 0 0 2 0 0 0 -3.5469 -0.7193 -0.6804 C 0 0 2 0 0 0 -1.3509 1.9416 1.0116 C 0 0 5.9949 0.5547 -0.7741 C 0 0 5.7637 1.6427 -1.8123 C 0 0 5.4590 -2.4462 -1.8432 C 0 0 1.7740 -5.8034 0.7822 C 0 0 1.4224 -7.0877 0.9181 C 0 0 -1.4491 -5.4753 1.1957 C 0 0 3.0944 3.7337 2.6286 C 0 0 0.0907 4.2488 2.8156 C 0 0 0.0026 4.2550 4.0341 O 0 0 -0.2878 5.2699 2.0121 O 0 0 -2.4237 2.5946 1.8538 C 0 0 -3.0474 3.7845 1.1564 C 0 0 -4.2180 4.1484 1.7425 O 0 0 -2.5639 4.3882 0.2084 O 0 0 -3.6207 1.6405 -1.7152 C 0 0 -5.1132 1.6706 -2.0463 C 0 0 -5.4124 2.5930 -3.2019 C 0 0 -6.7544 2.6890 -3.3854 O 0 0 -4.5900 3.1731 -3.8945 O 0 0 -3.6658 -0.9363 -1.7495 H 0 0 -4.7882 -1.1973 0.0754 C 0 0 -3.9556 1.1523 0.3468 H 0 0 0.8687 0.6833 -0.0170 H 0 0 4.3493 1.6632 1.2931 H 0 0 3.2719 -3.9983 -1.2707 H 0 0 0.3966 -1.9049 -1.0422 H 0 0 -2.8424 -3.3283 -0.7272 H 0 0 -0.5381 -0.6523 0.6803 H 0 0 -1.2342 1.1777 -0.9819 H 0 0 6.8695 -0.0337 -1.0725 H 0 0 6.2640 1.0094 0.1856 H 0 0 6.6626 2.2586 -1.9181 H 0 0 4.9374 2.3024 -1.5288 H 0 0 5.5340 1.2107 -2.7923 H 0 0 5.7415 -3.3407 -1.2784 H 0 0 6.3820 -1.9367 -2.1341 H 0 0 4.9607 -2.7594 -2.7668 H 0 0 2.8201 -5.5692 0.9740 H 0 0 2.1612 -7.8224 1.2223 H 0 0 0.4214 -7.4492 0.7180 H 0 0 -2.3750 -4.9596 1.4708 H 0 0 -1.0276 -5.8913 2.1160 H 0 0 -1.7095 -6.2968 0.5210 H 0 0 2.7136 4.5771 3.2121 H 0 0 3.7809 4.1418 1.8791 H 0 0 3.6638 3.0938 3.3106 H 0 0 -0.1490 5.1305 1.0504 H 0 0 -3.1911 1.8567 2.1076 H 0 0 -2.0392 2.9334 2.8182 H 0 0 -4.4889 3.5980 2.5081 H 0 0 -3.2676 2.6674 -1.5722 H 0 0 -3.0635 1.2488 -2.5763 H 0 0 -5.4639 0.6702 -2.3187 H 0 0 -5.6746 2.0248 -1.1745 H 0 0 -6.9774 3.2820 -4.1342 H 0 0 -5.6773 -0.6434 -0.2416 H 0 0 -4.9794 -2.2596 -0.1100 H 0 0 -4.6759 -1.0623 1.1572 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 29 > 3.11687000000001 > 126.70908 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3006 2.7921 2.5452 C 0 0 -0.8343 1.7447 1.6572 C 0 0 0.3058 1.1174 1.1832 N 0 0 1.4715 1.6459 1.6930 C 0 0 1.0479 2.7474 2.5630 C 0 0 2.7554 1.2976 1.5214 C 0 0 3.2032 0.1263 0.7389 C 0 0 2.4528 -0.8575 0.3414 N 0 0 3.3079 -1.7530 -0.2610 C 0 0 4.6531 -1.2076 -0.2016 C 0 0 4.6399 -0.0144 0.4105 C 0 0 2.9601 -2.9418 -0.7803 C 0 0 1.6252 -3.4256 -0.8227 C 0 0 0.6175 -2.5415 -1.1301 N 0 0 -0.5789 -3.1950 -1.2595 C 0 0 -0.3569 -4.5388 -1.0081 C 0 0 1.0416 -4.6795 -0.7115 C 0 0 -1.7030 -2.4598 -1.6954 C 0 0 -2.1496 -1.3424 -1.1006 C 0 0 -1.7176 -0.6846 0.0362 N 0 0 -2.6349 0.3637 0.4469 C 0 0 3 0 0 0 -3.2324 0.7895 -0.9289 C 0 0 2 0 0 0 -3.3500 -0.5803 -1.6603 C 0 0 2 0 0 0 -2.1301 1.4699 1.3665 C 0 0 5.7459 0.9287 0.7290 C 0 0 5.7669 2.1256 -0.2104 C 0 0 5.8344 -1.9174 -0.7743 C 0 0 1.6964 -5.9168 -0.4079 C 0 0 2.8053 -6.0841 0.3240 C 0 0 -1.3727 -5.6273 -1.0535 C 0 0 1.9982 3.6084 3.3277 C 0 0 -1.0160 3.7778 3.3545 C 0 0 -1.4722 3.5682 4.4662 O 0 0 -1.0519 4.9623 2.7040 O 0 0 -3.3050 2.1933 2.0221 C 0 0 -3.6454 3.5179 1.3760 C 0 0 -4.8583 3.9459 1.8146 O 0 0 -2.9498 4.1562 0.6021 O 0 0 -2.3204 1.7654 -1.7192 C 0 0 -2.9431 2.2900 -3.0139 C 0 0 -4.1525 3.1487 -2.7543 C 0 0 -5.2922 2.5115 -3.1181 O 0 0 -4.1227 4.2678 -2.2632 O 0 0 -3.2598 -0.4679 -2.7453 H 0 0 -4.6749 -1.2816 -1.3535 C 0 0 -4.2149 1.2517 -0.7786 H 0 0 0.2897 0.3506 0.5286 H 0 0 3.5353 1.8638 2.0190 H 0 0 3.7259 -3.5992 -1.1829 H 0 0 0.7522 -1.5534 -1.2992 H 0 0 -2.2367 -2.8472 -2.5599 H 0 0 -1.0812 -1.1443 0.6755 H 0 0 -3.4177 -0.1622 1.0127 H 0 0 6.7141 0.4200 0.6665 H 0 0 5.6677 1.2696 1.7670 H 0 0 4.8423 2.7079 -0.1450 H 0 0 5.8962 1.8081 -1.2507 H 0 0 6.5994 2.7893 0.0448 H 0 0 6.0020 -2.8667 -0.2546 H 0 0 6.7541 -1.3318 -0.6917 H 0 0 5.6817 -2.1246 -1.8389 H 0 0 1.2242 -6.8233 -0.7821 H 0 0 3.1957 -7.0821 0.4961 H 0 0 3.3388 -5.2592 0.7812 H 0 0 -2.3898 -5.2301 -1.1302 H 0 0 -1.3240 -6.2380 -0.1462 H 0 0 -1.1952 -6.2742 -1.9186 H 0 0 2.5992 3.0034 4.0148 H 0 0 1.4867 4.3660 3.9289 H 0 0 2.6723 4.1367 2.6454 H 0 0 -1.5121 5.6534 3.2262 H 0 0 -3.1323 2.3421 3.0897 H 0 0 -4.2047 1.5671 1.9663 H 0 0 -5.1001 4.8129 1.4248 H 0 0 -1.3700 1.2771 -1.9687 H 0 0 -2.0606 2.6242 -1.0960 H 0 0 -3.2029 1.4796 -3.7019 H 0 0 -2.2168 2.9127 -3.5500 H 0 0 -6.0878 3.0581 -2.9437 H 0 0 -5.5179 -0.6653 -1.6836 H 0 0 -4.8036 -1.4842 -0.2853 H 0 0 -4.7382 -2.2399 -1.8806 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 30 > 3.15249 > 126.7447 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3113 2.7497 2.6237 C 0 0 -0.8756 1.6626 1.8068 C 0 0 0.2394 1.0996 1.2099 N 0 0 1.4222 1.6885 1.6006 C 0 0 1.0316 2.7790 2.4998 C 0 0 2.6987 1.4001 1.3066 C 0 0 3.1250 0.2438 0.4899 C 0 0 2.3838 -0.7701 0.1554 N 0 0 3.2197 -1.6314 -0.5196 C 0 0 4.5418 -1.0321 -0.5737 C 0 0 4.5333 0.1600 0.0409 C 0 0 2.8781 -2.8339 -1.0118 C 0 0 1.5659 -3.3741 -0.9442 C 0 0 0.4987 -2.5309 -1.1479 N 0 0 -0.6763 -3.2332 -1.1808 C 0 0 -0.3777 -4.5690 -0.9704 C 0 0 1.0467 -4.6533 -0.8023 C 0 0 -1.8635 -2.5398 -1.5030 C 0 0 -2.3024 -1.4561 -0.8439 C 0 0 -1.8006 -0.8074 0.2695 N 0 0 -2.7186 0.1941 0.7821 C 0 0 3 0 0 0 -3.4406 0.6275 -0.5282 C 0 0 2 0 0 0 -3.5733 -0.7286 -1.2823 C 0 0 2 0 0 0 -2.1767 1.3058 1.6720 C 0 0 5.6244 1.1460 0.2675 C 0 0 5.5227 2.3393 -0.6711 C 0 0 5.6974 -1.6937 -1.2477 C 0 0 1.7760 -5.8655 -0.5784 C 0 0 2.9526 -5.9953 0.0474 C 0 0 -1.3483 -5.6984 -0.9406 C 0 0 2.0042 3.7186 3.1322 C 0 0 -1.0005 3.7456 3.4423 C 0 0 -1.2465 3.6218 4.6306 O 0 0 -1.2777 4.8359 2.6930 O 0 0 -3.3004 1.9297 2.4978 C 0 0 -3.8816 3.1913 1.8984 C 0 0 -4.9421 3.6041 2.6419 O 0 0 -3.4822 3.7892 0.9123 O 0 0 -2.6280 1.6402 -1.3747 C 0 0 -3.4656 2.2529 -2.4954 C 0 0 -2.6546 3.2567 -3.2686 C 0 0 -2.6950 4.4764 -2.6785 O 0 0 -2.0187 3.0070 -4.2826 O 0 0 -3.5786 -0.5828 -2.3680 H 0 0 -4.8408 -1.4864 -0.8834 C 0 0 -4.4216 1.0588 -0.2941 H 0 0 0.1974 0.3190 0.5731 H 0 0 3.4943 2.0080 1.7235 H 0 0 3.6337 -3.4578 -1.4813 H 0 0 0.5764 -1.5359 -1.3115 H 0 0 -2.4509 -2.9300 -2.3305 H 0 0 -1.0910 -1.2515 0.8388 H 0 0 -3.4304 -0.3734 1.3982 H 0 0 6.6031 0.6743 0.1266 H 0 0 5.6186 1.4875 1.3084 H 0 0 4.5847 2.8859 -0.5305 H 0 0 5.5788 2.0235 -1.7184 H 0 0 6.3471 3.0352 -0.4851 H 0 0 5.9454 -2.6366 -0.7493 H 0 0 6.5972 -1.0723 -1.2402 H 0 0 5.4632 -1.9046 -2.2968 H 0 0 1.3087 -6.7861 -0.9234 H 0 0 3.3969 -6.9783 0.1677 H 0 0 3.4921 -5.1549 0.4681 H 0 0 -2.3835 -5.3431 -0.9231 H 0 0 -1.1953 -6.3142 -0.0484 H 0 0 -1.2215 -6.3301 -1.8256 H 0 0 2.7085 3.1731 3.7692 H 0 0 1.5138 4.4675 3.7612 H 0 0 2.5705 4.2591 2.3665 H 0 0 -1.7278 5.5336 3.2151 H 0 0 -2.9691 2.1332 3.5186 H 0 0 -4.1256 1.2146 2.6062 H 0 0 -5.3377 4.4273 2.2838 H 0 0 -1.7366 1.1649 -1.8040 H 0 0 -2.2488 2.4523 -0.7488 H 0 0 -4.3596 2.7476 -2.0982 H 0 0 -3.8187 1.4947 -3.2020 H 0 0 -2.1586 5.1368 -3.1668 H 0 0 -5.7302 -0.8952 -1.1255 H 0 0 -4.8707 -1.7176 0.1863 H 0 0 -4.9138 -2.4345 -1.4272 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 31 > 3.19458 > 126.78679 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3180 2.8400 2.5144 C 0 0 -0.8858 1.7221 1.7427 C 0 0 0.2206 1.1685 1.1209 N 0 0 1.4019 1.7961 1.4513 C 0 0 1.0185 2.8976 2.3399 C 0 0 2.6732 1.5317 1.1149 C 0 0 3.0974 0.3648 0.3126 C 0 0 2.3701 -0.6741 0.0281 N 0 0 3.2021 -1.5293 -0.6603 C 0 0 4.5040 -0.8973 -0.7806 C 0 0 4.4916 0.3011 -0.1791 C 0 0 2.8722 -2.7491 -1.1158 C 0 0 1.5780 -3.3198 -0.9831 C 0 0 0.4826 -2.5084 -1.1647 N 0 0 -0.6743 -3.2403 -1.1326 C 0 0 -0.3334 -4.5624 -0.9011 C 0 0 1.0981 -4.6073 -0.7888 C 0 0 -1.8902 -2.5851 -1.4258 C 0 0 -2.3317 -1.4960 -0.7776 C 0 0 -1.8065 -0.8064 0.3001 N 0 0 -2.7287 0.1889 0.8173 C 0 0 3 0 0 0 -3.5053 0.5701 -0.4778 C 0 0 2 0 0 0 -3.6345 -0.8095 -1.1887 C 0 0 2 0 0 0 -2.1830 1.3369 1.6573 C 0 0 5.5501 1.3393 -0.0627 C 0 0 6.3311 1.2175 1.2375 C 0 0 5.6531 -1.5404 -1.4820 C 0 0 1.8674 -5.7947 -0.5644 C 0 0 3.0730 -5.8784 0.0124 C 0 0 -1.2725 -5.7144 -0.8041 C 0 0 1.9912 3.8700 2.9202 C 0 0 -0.9983 3.8281 3.3496 C 0 0 -1.2151 3.7011 4.5432 O 0 0 -1.3057 4.9156 2.6081 O 0 0 -3.2956 1.9664 2.4936 C 0 0 -3.8953 3.2141 1.8835 C 0 0 -4.9407 3.6371 2.6426 O 0 0 -3.5210 3.7943 0.8771 O 0 0 -2.7435 1.5729 -1.3813 C 0 0 -3.6338 2.1399 -2.4851 C 0 0 -2.8787 3.1531 -3.3010 C 0 0 -2.1214 2.5495 -4.2493 O 0 0 -2.9200 4.3620 -3.1243 O 0 0 -3.6827 -0.6944 -2.2771 H 0 0 -4.8680 -1.5851 -0.7232 C 0 0 -4.4867 0.9877 -0.2213 H 0 0 0.1735 0.3736 0.5022 H 0 0 3.4690 2.1684 1.4860 H 0 0 3.6241 -3.3636 -1.6036 H 0 0 0.5281 -1.5163 -1.3575 H 0 0 -2.4978 -3.0103 -2.2209 H 0 0 -1.0676 -1.2191 0.8559 H 0 0 -3.4058 -0.3761 1.4735 H 0 0 5.1120 2.3403 -0.1421 H 0 0 6.2492 1.2634 -0.9031 H 0 0 6.8330 0.2462 1.3070 H 0 0 5.6808 1.3258 2.1115 H 0 0 7.0982 1.9970 1.2904 H 0 0 5.9004 -2.5010 -1.0174 H 0 0 6.5574 -0.9258 -1.4483 H 0 0 5.4131 -1.7142 -2.5362 H 0 0 1.4098 -6.7359 -0.8637 H 0 0 3.5469 -6.8466 0.1386 H 0 0 3.6090 -5.0140 0.3861 H 0 0 -2.3148 -5.3845 -0.7532 H 0 0 -1.0681 -6.3034 0.0960 H 0 0 -1.1654 -6.3649 -1.6781 H 0 0 2.7314 3.3519 3.5391 H 0 0 1.5068 4.6183 3.5547 H 0 0 2.5162 4.4102 2.1252 H 0 0 -1.7500 5.6090 3.1410 H 0 0 -2.9467 2.1877 3.5047 H 0 0 -4.1152 1.2491 2.6276 H 0 0 -5.3479 4.4515 2.2775 H 0 0 -1.8594 1.1011 -1.8290 H 0 0 -2.3575 2.4100 -0.7938 H 0 0 -4.5107 2.6399 -2.0575 H 0 0 -4.0148 1.3619 -3.1546 H 0 0 -1.6147 3.2000 -4.7808 H 0 0 -5.7800 -1.0221 -0.9482 H 0 0 -4.8538 -1.7871 0.3528 H 0 0 -4.9372 -2.5496 -1.2381 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 32 > 3.21774000000001 > 126.80995 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.8085 3.6601 1.6603 C 0 0 0.0182 2.5894 1.0281 C 0 0 0.9238 1.5481 0.9215 N 0 0 2.1976 1.8895 1.3220 C 0 0 2.0804 3.2512 1.8526 C 0 0 3.3591 1.2212 1.2451 C 0 0 3.4986 -0.1142 0.6245 C 0 0 2.5240 -0.9018 0.2835 N 0 0 3.1157 -2.0232 -0.2529 C 0 0 4.5559 -1.8339 -0.2087 C 0 0 4.8500 -0.6505 0.3512 C 0 0 2.4700 -3.0983 -0.7386 C 0 0 1.0538 -3.2578 -0.7482 C 0 0 0.2805 -2.5119 0.1070 N 0 0 -1.0463 -2.7973 -0.0555 C 0 0 -1.1524 -3.8078 -0.9977 C 0 0 0.1836 -4.0785 -1.4566 C 0 0 -1.9771 -2.1140 0.7588 C 0 0 -2.0933 -0.7756 0.7760 C 0 0 -1.4388 0.1833 0.0357 N 0 0 -2.0835 1.4847 0.0010 C 0 0 3 0 0 0 -3.4166 1.2040 0.7792 C 0 0 2 0 0 0 -3.1621 -0.0874 1.5945 C 0 0 2 0 0 0 -1.2659 2.6429 0.5885 C 0 0 6.1601 0.0105 0.5943 C 0 0 6.6426 -0.1880 2.0236 C 0 0 5.5196 -2.8552 -0.7134 C 0 0 0.6196 -5.0190 -2.4448 C 0 0 -0.0527 -5.3958 -3.5393 C 0 0 -2.4206 -4.4603 -1.4274 C 0 0 3.2073 3.9789 2.5074 C 0 0 0.3502 4.9517 2.1709 C 0 0 -0.3165 5.1027 3.1813 O 0 0 0.7867 5.9447 1.3637 O 0 0 -2.0519 3.9513 0.5266 C 0 0 -1.5223 4.8616 -0.5605 C 0 0 -2.0543 6.1037 -0.4236 O 0 0 -0.7578 4.5498 -1.4613 O 0 0 -4.6366 1.0902 -0.1679 C 0 0 -4.6050 -0.0427 -1.1975 C 0 0 -5.8187 -0.0124 -2.0948 C 0 0 -5.7676 -1.0393 -2.9819 O 0 0 -6.7282 0.8022 -2.0531 O 0 0 -4.0749 -0.6903 1.6689 H 0 0 -2.6603 0.2139 3.0078 C 0 0 -3.6549 2.0191 1.4741 H 0 0 0.7084 0.6691 0.4776 H 0 0 4.2701 1.6806 1.6123 H 0 0 3.0492 -3.9102 -1.1701 H 0 0 0.6405 -1.8329 0.7642 H 0 0 -2.6606 -2.7177 1.3502 H 0 0 -0.7820 -0.0962 -0.6830 H 0 0 -2.2935 1.7409 -1.0449 H 0 0 6.0947 1.0802 0.3669 H 0 0 6.9188 -0.3833 -0.0914 H 0 0 6.7739 -1.2514 2.2514 H 0 0 5.9380 0.2298 2.7498 H 0 0 7.6077 0.3085 2.1674 H 0 0 6.5605 -2.5596 -0.5540 H 0 0 5.3840 -3.0148 -1.7881 H 0 0 5.3753 -3.8105 -0.1976 H 0 0 1.6101 -5.4507 -2.3156 H 0 0 0.3880 -6.1095 -4.2281 H 0 0 -1.0303 -5.0036 -3.7919 H 0 0 -2.2839 -5.5385 -1.5564 H 0 0 -2.7666 -4.0318 -2.3732 H 0 0 -3.2146 -4.3220 -0.6864 H 0 0 3.5959 3.4043 3.3548 H 0 0 2.9057 4.9569 2.8940 H 0 0 4.0223 4.1469 1.7957 H 0 0 0.4964 6.8270 1.6788 H 0 0 -2.0570 4.4555 1.4941 H 0 0 -3.1025 3.7754 0.2717 H 0 0 -1.7422 6.7124 -1.1267 H 0 0 -4.7541 2.0477 -0.6926 H 0 0 -5.5386 0.9773 0.4487 H 0 0 -4.5972 -1.0134 -0.6921 H 0 0 -3.7202 0.0422 -1.8358 H 0 0 -6.5462 -1.0438 -3.5783 H 0 0 -3.4166 0.7703 3.5715 H 0 0 -1.7397 0.8067 3.0051 H 0 0 -2.4554 -0.7143 3.5526 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 33 > 3.22259000000001 > 126.8148 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4243 3.2939 2.1918 C 0 0 -0.9833 2.1211 1.4967 C 0 0 0.1383 1.4971 0.9782 N 0 0 1.3137 2.1533 1.2699 C 0 0 0.9167 3.3285 2.0505 C 0 0 2.5890 1.8647 0.9720 C 0 0 3.0230 0.6482 0.2526 C 0 0 2.2766 -0.3706 -0.0552 N 0 0 3.1208 -1.2779 -0.6554 C 0 0 4.4532 -0.7003 -0.6966 C 0 0 4.4457 0.5164 -0.1334 C 0 0 2.7821 -2.4987 -1.1002 C 0 0 1.4678 -3.0369 -1.0511 C 0 0 0.3880 -2.2078 -1.2376 N 0 0 -0.7742 -2.9316 -1.2498 C 0 0 -0.4538 -4.2650 -1.0396 C 0 0 0.9754 -4.3297 -0.9310 C 0 0 -1.9886 -2.2737 -1.5454 C 0 0 -2.4400 -1.1790 -0.9134 C 0 0 -1.9150 -0.4539 0.1386 N 0 0 -2.8403 0.5350 0.6611 C 0 0 3 0 0 0 -3.7265 0.8190 -0.5929 C 0 0 2 0 0 0 -3.7768 -0.5581 -1.3021 C 0 0 2 0 0 0 -2.2843 1.7505 1.3950 C 0 0 5.5363 1.5147 0.0309 C 0 0 6.1930 1.4252 1.4005 C 0 0 5.6246 -1.4088 -1.2905 C 0 0 1.8190 -5.4697 -0.7299 C 0 0 1.5829 -6.7250 -1.1298 C 0 0 -1.4328 -5.3850 -0.9574 C 0 0 1.8833 4.3354 2.5803 C 0 0 -1.1106 4.3366 2.9517 C 0 0 -1.5120 5.3892 2.4838 O 0 0 -1.1923 3.9723 4.2509 O 0 0 -3.4185 2.5262 2.0597 C 0 0 -3.5896 2.1127 3.5045 C 0 0 -4.5060 2.9132 4.1085 O 0 0 -3.0185 1.1929 4.0710 O 0 0 -3.2664 1.9788 -1.5161 C 0 0 -1.8793 1.9065 -2.1599 C 0 0 -1.8330 1.0883 -3.4263 C 0 0 -0.6426 0.4464 -3.5374 O 0 0 -2.7161 1.0293 -4.2691 O 0 0 -3.8712 -0.4434 -2.3862 H 0 0 -4.9530 -1.4045 -0.8031 C 0 0 -4.7372 1.0912 -0.2600 H 0 0 0.1047 0.6558 0.4244 H 0 0 3.3777 2.5315 1.3026 H 0 0 3.5505 -3.1502 -1.5086 H 0 0 0.4466 -1.2101 -1.3944 H 0 0 -2.6076 -2.7242 -2.3180 H 0 0 -1.1597 -0.8432 0.6889 H 0 0 -3.4588 -0.0037 1.3944 H 0 0 5.1534 2.5278 -0.1347 H 0 0 6.3035 1.3686 -0.7381 H 0 0 6.6397 0.4379 1.5603 H 0 0 5.4747 1.6067 2.2064 H 0 0 6.9892 2.1718 1.4855 H 0 0 5.7977 -2.3627 -0.7809 H 0 0 6.5483 -0.8290 -1.2063 H 0 0 5.4570 -1.6065 -2.3545 H 0 0 2.7682 -5.2961 -0.2255 H 0 0 2.3114 -7.5039 -0.9281 H 0 0 0.6916 -7.0117 -1.6743 H 0 0 -2.4400 -5.0207 -0.7296 H 0 0 -1.1590 -6.0884 -0.1650 H 0 0 -1.4768 -5.9225 -1.9097 H 0 0 2.5999 3.8617 3.2595 H 0 0 1.3894 5.1364 3.1384 H 0 0 2.4364 4.8059 1.7607 H 0 0 -1.6355 4.6567 4.7962 H 0 0 -4.3724 2.3346 1.5570 H 0 0 -3.2669 3.6036 1.9869 H 0 0 -4.6436 2.6647 5.0474 H 0 0 -3.3082 2.9056 -0.9298 H 0 0 -4.0236 2.1010 -2.3015 H 0 0 -1.1331 1.5362 -1.4565 H 0 0 -1.5668 2.9183 -2.4462 H 0 0 -0.5874 -0.0798 -4.3635 H 0 0 -5.9027 -0.9026 -1.0166 H 0 0 -4.9034 -1.5865 0.2759 H 0 0 -4.9746 -2.3787 -1.3035 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 34 > 3.24528000000001 > 126.83749 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2673 3.1854 2.2746 C 0 0 -0.8137 2.0508 1.5113 C 0 0 0.3189 1.4079 1.0428 N 0 0 1.4923 2.0000 1.4565 C 0 0 1.0807 3.1699 2.2381 C 0 0 2.7755 1.6576 1.2700 C 0 0 3.2200 0.4285 0.5796 C 0 0 2.4603 -0.5520 0.1910 N 0 0 3.3153 -1.4969 -0.3305 C 0 0 4.6713 -0.9837 -0.2352 C 0 0 4.6659 0.2303 0.3336 C 0 0 2.9636 -2.6984 -0.8162 C 0 0 1.6260 -3.1721 -0.9037 C 0 0 0.6089 -2.2871 -1.1691 N 0 0 -0.5803 -2.9509 -1.3079 C 0 0 -0.3450 -4.3029 -1.1031 C 0 0 1.0629 -4.4410 -0.8612 C 0 0 -1.7287 -2.2256 -1.6966 C 0 0 -2.1829 -1.1232 -1.0800 C 0 0 -1.7236 -0.4480 0.0325 N 0 0 -2.6573 0.5595 0.5013 C 0 0 3 0 0 0 -3.3911 0.9384 -0.8296 C 0 0 2 0 0 0 -3.4493 -0.4272 -1.5685 C 0 0 2 0 0 0 -2.1163 1.7213 1.3253 C 0 0 5.7806 1.1754 0.6124 C 0 0 6.2973 1.0488 2.0380 C 0 0 5.8609 -1.7460 -0.7156 C 0 0 1.8289 -5.6249 -0.6081 C 0 0 1.5670 -6.8625 -1.0455 C 0 0 -1.3799 -5.3740 -1.1428 C 0 0 2.0398 4.1260 2.8663 C 0 0 -0.9755 4.2411 2.9950 C 0 0 -1.3089 4.1838 4.1667 O 0 0 -1.1722 5.2961 2.1718 O 0 0 -3.2686 2.5016 1.9507 C 0 0 -3.5073 2.0682 3.3801 C 0 0 -4.4505 2.8618 3.9512 O 0 0 -2.9629 1.1410 3.9606 O 0 0 -2.6492 2.0236 -1.6547 C 0 0 -3.5136 2.6685 -2.7425 C 0 0 -3.6659 1.8463 -3.9927 C 0 0 -2.4737 1.6569 -4.6087 O 0 0 -4.7300 1.4203 -4.4188 O 0 0 -3.4166 -0.3066 -2.6537 H 0 0 -4.7116 -1.2124 -1.2028 C 0 0 -4.4004 1.3047 -0.6055 H 0 0 0.2952 0.5817 0.4661 H 0 0 3.5592 2.2791 1.6889 H 0 0 3.7366 -3.3847 -1.1522 H 0 0 0.7295 -1.2904 -1.2927 H 0 0 -2.2967 -2.6291 -2.5318 H 0 0 -1.0401 -0.8854 0.6383 H 0 0 -3.3703 0.0267 1.1475 H 0 0 5.4626 2.2063 0.4204 H 0 0 6.6109 0.9976 -0.0805 H 0 0 6.6809 0.0410 2.2310 H 0 0 5.5136 1.2594 2.7728 H 0 0 7.1147 1.7573 2.2062 H 0 0 6.7981 -1.2113 -0.5357 H 0 0 5.7905 -1.9323 -1.7923 H 0 0 5.9370 -2.7085 -0.1985 H 0 0 2.7389 -5.5055 -0.0223 H 0 0 2.2371 -7.6787 -0.7945 H 0 0 0.7126 -7.0992 -1.6674 H 0 0 -2.3869 -4.9637 -1.0133 H 0 0 -1.2236 -6.1008 -0.3397 H 0 0 -1.3506 -5.8953 -2.1047 H 0 0 2.6828 3.6100 3.5871 H 0 0 1.5339 4.9332 3.4043 H 0 0 2.6727 4.5921 2.1038 H 0 0 -1.6360 6.0322 2.6248 H 0 0 -4.2010 2.3271 1.4026 H 0 0 -3.1006 3.5781 1.9019 H 0 0 -4.6293 2.6033 4.8805 H 0 0 -1.7233 1.6198 -2.0809 H 0 0 -2.3543 2.8419 -0.9891 H 0 0 -3.0720 3.6264 -3.0446 H 0 0 -4.5118 2.9013 -2.3540 H 0 0 -2.5675 1.1304 -5.4310 H 0 0 -5.6064 -0.6533 -1.4964 H 0 0 -4.7776 -1.4151 -0.1287 H 0 0 -4.7375 -2.1756 -1.7238 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 35 > 3.26558 > 126.85779 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5382 3.3808 1.8977 C 0 0 -0.0881 2.4124 0.9806 C 0 0 0.8541 1.4066 0.8877 N 0 0 2.0335 1.7050 1.5344 C 0 0 1.7786 2.9656 2.2361 C 0 0 3.2136 1.0658 1.5310 C 0 0 3.4284 -0.1631 0.7409 C 0 0 2.5136 -1.0341 0.4395 N 0 0 3.1473 -2.0043 -0.3013 C 0 0 4.5524 -1.6417 -0.3996 C 0 0 4.7822 -0.4924 0.2542 C 0 0 2.5637 -3.0878 -0.8431 C 0 0 1.1806 -3.4214 -0.7333 C 0 0 0.2893 -2.4962 -0.2402 N 0 0 -0.9949 -2.9676 -0.2669 C 0 0 -0.9479 -4.2577 -0.7747 C 0 0 0.4315 -4.5459 -1.0552 C 0 0 -2.0495 -2.1739 0.2498 C 0 0 -2.1424 -0.8344 0.1777 C 0 0 -1.3366 0.1066 -0.4226 N 0 0 -1.9183 1.4351 -0.5558 C 0 0 3 0 0 0 -3.4178 1.1457 -0.1832 C 0 0 2 0 0 0 -3.3667 -0.1178 0.7129 C 0 0 2 0 0 0 -1.2625 2.5240 0.3084 C 0 0 6.0230 0.3112 0.4107 C 0 0 6.7677 -0.0353 1.6911 C 0 0 5.5516 -2.4733 -1.1311 C 0 0 0.9132 -5.7835 -1.5898 C 0 0 2.0563 -6.4019 -1.2675 C 0 0 -2.1012 -5.1810 -0.9708 C 0 0 2.7497 3.5787 3.1883 C 0 0 -0.0848 4.5371 2.5443 C 0 0 -1.0016 4.4717 3.3464 O 0 0 0.5035 5.6781 2.1204 O 0 0 -2.0315 3.8408 0.2378 C 0 0 -1.2448 4.9193 -0.4775 C 0 0 -1.7840 6.1379 -0.2142 O 0 0 -0.2903 4.7489 -1.2213 O 0 0 -4.2400 0.9252 -1.4762 C 0 0 -5.7446 0.8136 -1.2174 C 0 0 -6.5267 0.7235 -2.5050 C 0 0 -7.8584 0.6994 -2.2409 O 0 0 -6.0584 0.6727 -3.6323 O 0 0 -4.2669 -0.7287 0.5915 H 0 0 -3.2156 0.2244 2.1958 C 0 0 -3.8832 1.9700 0.3682 H 0 0 0.7600 0.6181 0.2674 H 0 0 4.0649 1.4588 2.0753 H 0 0 3.1804 -3.7755 -1.4143 H 0 0 0.5503 -1.5846 0.1074 H 0 0 -2.8712 -2.7158 0.7140 H 0 0 -0.5654 -0.1853 -1.0092 H 0 0 -1.8311 1.7556 -1.6015 H 0 0 5.7882 1.3816 0.3961 H 0 0 6.6903 0.1480 -0.4437 H 0 0 7.0706 -1.0878 1.6990 H 0 0 6.1515 0.1475 2.5772 H 0 0 7.6723 0.5753 1.7774 H 0 0 5.5886 -3.4859 -0.7152 H 0 0 6.5627 -2.0614 -1.0643 H 0 0 5.2938 -2.5413 -2.1932 H 0 0 0.2619 -6.2980 -2.2935 H 0 0 2.3067 -7.3544 -1.7239 H 0 0 2.7535 -6.0010 -0.5405 H 0 0 -3.0551 -4.7034 -0.7269 H 0 0 -1.9933 -6.0629 -0.3313 H 0 0 -2.1540 -5.5110 -2.0131 H 0 0 3.0316 2.8613 3.9662 H 0 0 2.3405 4.4568 3.6960 H 0 0 3.6555 3.8961 2.6616 H 0 0 0.1031 6.4710 2.5366 H 0 0 -2.3352 4.1662 1.2351 H 0 0 -2.9500 3.7373 -0.3499 H 0 0 -1.3044 6.8559 -0.6797 H 0 0 -3.8892 0.0336 -2.0111 H 0 0 -4.0687 1.7756 -2.1499 H 0 0 -6.0893 1.6990 -0.6717 H 0 0 -5.9708 -0.0796 -0.6279 H 0 0 -8.3906 0.6377 -3.0626 H 0 0 -4.0690 0.8189 2.5396 H 0 0 -2.3040 0.7914 2.4066 H 0 0 -3.1818 -0.6888 2.8007 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 36 > 3.27522 > 126.86743 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2901 2.9340 2.5037 C 0 0 -0.8448 1.7808 1.7759 C 0 0 0.2638 1.2314 1.1548 N 0 0 1.4359 1.8926 1.4483 C 0 0 1.0407 3.0196 2.2991 C 0 0 2.7093 1.6360 1.1146 C 0 0 3.1534 0.4408 0.3656 C 0 0 2.4277 -0.5977 0.0746 N 0 0 3.2810 -1.4815 -0.5484 C 0 0 4.5946 -0.8657 -0.6254 C 0 0 4.5678 0.3499 -0.0606 C 0 0 2.9656 -2.7130 -0.9818 C 0 0 1.6672 -3.2860 -0.9028 C 0 0 0.5638 -2.4817 -1.0510 N 0 0 -0.5819 -3.2317 -1.0469 C 0 0 -0.2257 -4.5592 -0.8597 C 0 0 1.2076 -4.5913 -0.7863 C 0 0 -1.8125 -2.5919 -1.3149 C 0 0 -2.2632 -1.5064 -0.6672 C 0 0 -1.7343 -0.7917 0.3917 N 0 0 -2.6693 0.1889 0.9153 C 0 0 3 0 0 0 -3.4836 0.5314 -0.3679 C 0 0 2 0 0 0 -3.5921 -0.8594 -1.0576 C 0 0 2 0 0 0 -2.1343 1.3657 1.7230 C 0 0 5.6335 1.3788 0.0756 C 0 0 6.3442 1.2929 1.4184 C 0 0 5.7691 -1.5396 -1.2527 C 0 0 2.0820 -5.7138 -0.6231 C 0 0 1.8677 -6.9668 -1.0421 C 0 0 -1.1759 -5.7030 -0.7705 C 0 0 1.9979 4.0421 2.8158 C 0 0 -0.9826 3.9388 3.3085 C 0 0 -1.5205 4.9397 2.8662 O 0 0 -0.9028 3.6033 4.6165 O 0 0 -3.2468 1.9899 2.5639 C 0 0 -3.9397 3.1540 1.8906 C 0 0 -5.1089 3.4253 2.5280 O 0 0 -3.5271 3.8039 0.9432 O 0 0 -2.7703 1.5422 -1.3015 C 0 0 -3.6995 2.0670 -2.3942 C 0 0 -2.9938 3.0952 -3.2354 C 0 0 -2.2527 2.5065 -4.2058 O 0 0 -3.0569 4.3033 -3.0594 O 0 0 -3.6682 -0.7605 -2.1460 H 0 0 -4.7947 -1.6596 -0.5535 C 0 0 -4.4700 0.9262 -0.0957 H 0 0 0.2260 0.4139 0.5659 H 0 0 3.4946 2.3013 1.4572 H 0 0 3.7412 -3.3433 -1.4093 H 0 0 0.5956 -1.4814 -1.1976 H 0 0 -2.4317 -3.0344 -2.0916 H 0 0 -0.9770 -1.1819 0.9387 H 0 0 -3.3180 -0.3812 1.5954 H 0 0 5.2146 2.3818 -0.0620 H 0 0 6.3748 1.2648 -0.7237 H 0 0 6.8276 0.3185 1.5476 H 0 0 5.6516 1.4409 2.2530 H 0 0 7.1192 2.0635 1.4841 H 0 0 6.6770 -0.9321 -1.1952 H 0 0 5.5768 -1.7432 -2.3113 H 0 0 5.9851 -2.4874 -0.7482 H 0 0 3.0371 -5.5261 -0.1354 H 0 0 2.6189 -7.7314 -0.8707 H 0 0 0.9722 -7.2646 -1.5737 H 0 0 -0.8647 -6.4125 0.0025 H 0 0 -1.2330 -6.2259 -1.7302 H 0 0 -2.1847 -5.3658 -0.5101 H 0 0 2.7532 3.5745 3.4562 H 0 0 1.5028 4.8162 3.4098 H 0 0 2.5055 4.5472 1.9872 H 0 0 -1.3472 4.2627 5.1910 H 0 0 -2.8832 2.3095 3.5426 H 0 0 -4.0100 1.2321 2.7833 H 0 0 -5.5734 4.1896 2.1252 H 0 0 -1.8823 1.0896 -1.7612 H 0 0 -2.3965 2.3988 -0.7345 H 0 0 -4.5843 2.5431 -1.9558 H 0 0 -4.0672 1.2690 -3.0474 H 0 0 -1.7785 3.1671 -4.7542 H 0 0 -5.7256 -1.1223 -0.7637 H 0 0 -4.7500 -1.8477 0.5242 H 0 0 -4.8521 -2.6317 -1.0553 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 37 > 3.3361 > 126.92831 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2893 2.8595 2.4376 C 0 0 -0.8097 1.7477 1.6241 C 0 0 0.3358 1.1707 1.1021 N 0 0 1.4955 1.7798 1.5280 C 0 0 1.0580 2.8935 2.3756 C 0 0 2.7860 1.4887 1.3068 C 0 0 3.2592 0.3017 0.5633 C 0 0 2.5364 -0.7170 0.2036 N 0 0 3.4149 -1.6071 -0.3736 C 0 0 4.7415 -1.0157 -0.3493 C 0 0 4.6975 0.1908 0.2337 C 0 0 3.1054 -2.8258 -0.8460 C 0 0 1.7903 -3.3641 -0.8631 C 0 0 0.7297 -2.5332 -1.1288 N 0 0 -0.4354 -3.2486 -1.1983 C 0 0 -0.1387 -4.5796 -0.9450 C 0 0 1.2825 -4.6514 -0.7505 C 0 0 -1.6166 -2.5769 -1.5840 C 0 0 -2.0914 -1.4748 -0.9833 C 0 0 -1.6410 -0.7753 0.1207 N 0 0 -2.5911 0.2331 0.5568 C 0 0 3 0 0 0 -3.2710 0.6035 -0.7965 C 0 0 2 0 0 0 -3.3546 -0.7849 -1.4972 C 0 0 2 0 0 0 -2.1011 1.3835 1.4281 C 0 0 5.7684 1.1984 0.4590 C 0 0 6.3937 1.0710 1.8402 C 0 0 5.9435 -1.7013 -0.9075 C 0 0 2.1057 -5.7921 -0.4811 C 0 0 1.8822 -7.0543 -0.8667 C 0 0 -1.1297 -5.6909 -0.9022 C 0 0 1.9967 3.8465 3.0388 C 0 0 -1.0167 3.8516 3.2277 C 0 0 -1.3606 3.7017 4.3884 O 0 0 -1.2047 4.9704 2.4929 O 0 0 -3.2730 2.0380 2.1572 C 0 0 -3.7953 3.2847 1.4794 C 0 0 -5.0049 3.6200 2.0001 O 0 0 -3.2315 3.9411 0.6187 O 0 0 -2.4428 1.6010 -1.6509 C 0 0 -3.1744 2.0973 -2.8990 C 0 0 -4.3128 3.0221 -2.5597 C 0 0 -3.8769 4.2958 -2.4023 O 0 0 -5.4775 2.6762 -2.4246 O 0 0 -3.3208 -0.6886 -2.5873 H 0 0 -4.6261 -1.5453 -1.1148 C 0 0 -4.2666 1.0214 -0.6096 H 0 0 0.3277 0.3740 0.4843 H 0 0 3.5572 2.1146 1.7425 H 0 0 3.8935 -3.4701 -1.2268 H 0 0 0.8053 -1.5391 -1.2996 H 0 0 -2.1717 -3.0044 -2.4155 H 0 0 -0.9516 -1.1890 0.7360 H 0 0 -3.3188 -0.3209 1.1670 H 0 0 5.3737 2.2111 0.3199 H 0 0 6.5552 1.0898 -0.2963 H 0 0 6.8542 0.0863 1.9758 H 0 0 5.6532 1.2109 2.6342 H 0 0 7.1741 1.8276 1.9711 H 0 0 6.8557 -1.1113 -0.7787 H 0 0 5.8197 -1.8846 -1.9799 H 0 0 6.1085 -2.6607 -0.4057 H 0 0 3.0282 -5.6136 0.0692 H 0 0 2.5935 -7.8331 -0.6104 H 0 0 1.0191 -7.3473 -1.4516 H 0 0 -0.9105 -6.3807 -0.0813 H 0 0 -1.1196 -6.2464 -1.8451 H 0 0 -2.1458 -5.3149 -0.7437 H 0 0 2.6708 3.3142 3.7181 H 0 0 1.4749 4.6044 3.6308 H 0 0 2.5981 4.3758 2.2923 H 0 0 -1.6767 5.6659 2.9986 H 0 0 -3.0185 2.2693 3.1933 H 0 0 -4.1087 1.3298 2.2254 H 0 0 -5.3626 4.4368 1.5914 H 0 0 -1.5031 1.1320 -1.9687 H 0 0 -2.1566 2.4689 -1.0517 H 0 0 -3.5676 1.2777 -3.5080 H 0 0 -2.4762 2.6402 -3.5479 H 0 0 -4.6086 4.9056 -2.1683 H 0 0 -5.5138 -0.9784 -1.4148 H 0 0 -4.6937 -1.7330 -0.0384 H 0 0 -4.6653 -2.5158 -1.6214 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 38 > 3.34168000000001 > 126.93389 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5409 3.6285 1.6408 C 0 0 -0.1840 2.5455 0.9550 C 0 0 0.7801 1.5665 0.8007 N 0 0 2.0360 1.9727 1.1976 C 0 0 1.8411 3.2992 1.7910 C 0 0 3.2330 1.3791 1.0703 C 0 0 3.4187 0.0747 0.3990 C 0 0 2.4832 -0.7913 0.1509 N 0 0 3.1040 -1.8503 -0.4704 C 0 0 4.5194 -1.5354 -0.5801 C 0 0 4.7716 -0.3370 -0.0314 C 0 0 2.5053 -2.9752 -0.8998 C 0 0 1.1158 -3.2723 -0.7716 C 0 0 0.2990 -2.4584 -0.0245 N 0 0 -0.9908 -2.9129 -0.0292 C 0 0 -1.0236 -4.0828 -0.7730 C 0 0 0.3176 -4.3125 -1.2350 C 0 0 -1.9684 -2.2133 0.7169 C 0 0 -2.1485 -0.8820 0.6779 C 0 0 -1.5219 0.0903 -0.0688 N 0 0 -2.2125 1.3690 -0.1330 C 0 0 3 0 0 0 -3.5663 1.0322 0.5838 C 0 0 2 0 0 0 -3.2834 -0.2287 1.4365 C 0 0 2 0 0 0 -1.4640 2.5503 0.5016 C 0 0 6.0363 0.4383 0.0735 C 0 0 6.7139 0.2462 1.4221 C 0 0 5.5054 -2.4581 -1.2148 C 0 0 0.8147 -5.3848 -2.0440 C 0 0 0.3834 -6.6521 -2.0406 C 0 0 -2.2378 -4.9045 -1.0380 C 0 0 2.9288 4.0666 2.4652 C 0 0 0.0022 4.8510 2.2368 C 0 0 0.2013 5.9792 1.8183 O 0 0 -0.7041 4.5393 3.3472 O 0 0 -2.3054 3.8253 0.4663 C 0 0 -1.7567 4.8319 -0.5229 C 0 0 -2.3377 6.0430 -0.3206 O 0 0 -0.9427 4.6125 -1.4074 O 0 0 -4.7280 0.8379 -0.4211 C 0 0 -4.5763 -0.2925 -1.4364 C 0 0 -5.7593 -0.3210 -2.3667 C 0 0 -5.5973 0.5532 -3.3899 O 0 0 -6.7500 -1.0209 -2.2140 O 0 0 -4.1695 -0.8731 1.4836 H 0 0 -2.8583 0.1237 2.8632 C 0 0 -3.8847 1.8427 1.2509 H 0 0 0.6190 0.7045 0.3040 H 0 0 4.1275 1.8722 1.4342 H 0 0 3.1120 -3.7339 -1.3876 H 0 0 0.6076 -1.6320 0.4691 H 0 0 -2.6509 -2.8158 1.3119 H 0 0 -0.8408 -0.1729 -0.7704 H 0 0 -2.3845 1.6259 -1.1856 H 0 0 5.8443 1.5032 -0.0988 H 0 0 6.7330 0.1386 -0.7177 H 0 0 6.9756 -0.8049 1.5862 H 0 0 6.0707 0.5683 2.2473 H 0 0 7.6369 0.8332 1.4663 H 0 0 6.5280 -2.0729 -1.1629 H 0 0 5.2648 -2.6106 -2.2722 H 0 0 5.5036 -3.4313 -0.7123 H 0 0 1.6475 -5.1593 -2.7075 H 0 0 0.8488 -7.3858 -2.6909 H 0 0 -0.4134 -6.9984 -1.3934 H 0 0 -2.2702 -5.7634 -0.3606 H 0 0 -2.2493 -5.2669 -2.0706 H 0 0 -3.1543 -4.3239 -0.8907 H 0 0 3.3697 3.4779 3.2767 H 0 0 2.5705 5.0025 2.9039 H 0 0 3.7181 4.3231 1.7510 H 0 0 -1.0658 5.3379 3.7873 H 0 0 -2.3959 4.2632 1.4623 H 0 0 -3.3263 3.6212 0.1256 H 0 0 -2.0151 6.7125 -0.9607 H 0 0 -4.8785 1.7841 -0.9578 H 0 0 -5.6526 0.6744 0.1489 H 0 0 -4.5273 -1.2694 -0.9444 H 0 0 -3.6661 -0.1930 -2.0368 H 0 0 -6.3687 0.5531 -3.9959 H 0 0 -3.6600 0.6618 3.3800 H 0 0 -1.9620 0.7520 2.8877 H 0 0 -2.6422 -0.7835 3.4383 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 39 > 3.37113000000001 > 126.96334 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2201 3.1448 1.8996 C 0 0 -0.7592 1.9645 1.2041 C 0 0 0.3777 1.2840 0.8028 N 0 0 1.5473 1.9010 1.1902 C 0 0 1.1283 3.1271 1.8766 C 0 0 2.8319 1.5405 1.0524 C 0 0 3.2820 0.2580 0.4704 C 0 0 2.5253 -0.7585 0.1817 N 0 0 3.3829 -1.7471 -0.2464 C 0 0 4.7372 -1.2225 -0.2056 C 0 0 4.7275 0.0460 0.2296 C 0 0 3.0321 -2.9935 -0.6032 C 0 0 1.6924 -3.4665 -0.6402 C 0 0 0.6902 -2.6151 -1.0370 N 0 0 -0.5057 -3.2779 -1.1000 C 0 0 -0.2910 -4.5917 -0.7100 C 0 0 1.1132 -4.7116 -0.4343 C 0 0 -1.6329 -2.5921 -1.6037 C 0 0 -2.0905 -1.4268 -1.1204 C 0 0 -1.6660 -0.6524 -0.0590 N 0 0 -2.5877 0.4279 0.2480 C 0 0 3 0 0 0 -3.2202 0.6924 -1.1567 C 0 0 2 0 0 0 -3.3103 -0.7519 -1.7380 C 0 0 2 0 0 0 -2.0594 1.6333 1.0075 C 0 0 5.8436 1.0024 0.4619 C 0 0 5.9449 2.0445 -0.6423 C 0 0 5.9245 -2.0268 -0.6192 C 0 0 1.8619 -5.8583 -0.0148 C 0 0 1.5882 -7.1408 -0.2830 C 0 0 -1.3397 -5.6456 -0.6170 C 0 0 2.0814 4.1272 2.4424 C 0 0 -0.9341 4.2497 2.5353 C 0 0 -1.2538 5.2854 1.9756 O 0 0 -1.1495 3.9612 3.8381 O 0 0 -3.2241 2.4529 1.5556 C 0 0 -3.5254 2.0797 2.9898 C 0 0 -4.4805 2.9056 3.4906 O 0 0 -3.0165 1.1702 3.6278 O 0 0 -2.3684 1.5845 -2.1017 C 0 0 -2.5774 3.0914 -1.9497 C 0 0 -3.9890 3.5212 -2.2498 C 0 0 -4.2849 3.3602 -3.5625 O 0 0 -4.7713 3.9673 -1.4227 O 0 0 -3.2431 -0.7437 -2.8323 H 0 0 -4.6138 -1.4481 -1.3372 C 0 0 -4.2240 1.1201 -1.0585 H 0 0 0.3576 0.4180 0.2871 H 0 0 3.6117 2.1900 1.4345 H 0 0 3.8030 -3.7134 -0.8657 H 0 0 0.8252 -1.6462 -1.2944 H 0 0 -2.1687 -3.0697 -2.4207 H 0 0 -1.0164 -1.0330 0.6179 H 0 0 -3.3587 -0.0227 0.8903 H 0 0 6.7985 0.4694 0.5266 H 0 0 5.7256 1.4963 1.4326 H 0 0 5.0354 2.6497 -0.7122 H 0 0 6.1151 1.5724 -1.6159 H 0 0 6.7830 2.7209 -0.4453 H 0 0 6.0507 -2.8933 0.0384 H 0 0 6.8529 -1.4501 -0.5836 H 0 0 5.8094 -2.3835 -1.6484 H 0 0 2.7682 -5.6706 0.5589 H 0 0 2.2455 -7.9229 0.0836 H 0 0 0.7366 -7.4501 -0.8761 H 0 0 -1.2009 -6.2589 0.2788 H 0 0 -1.3085 -6.2926 -1.4991 H 0 0 -2.3419 -5.2088 -0.5554 H 0 0 2.7087 3.6688 3.2142 H 0 0 1.5703 4.9777 2.9034 H 0 0 2.7300 4.5277 1.6562 H 0 0 -1.6175 4.6880 4.3018 H 0 0 -4.1347 2.2666 0.9745 H 0 0 -3.0416 3.5247 1.4747 H 0 0 -4.7022 2.6837 4.4200 H 0 0 -2.6084 1.3278 -3.1416 H 0 0 -1.3017 1.3630 -1.9755 H 0 0 -1.9133 3.6297 -2.6371 H 0 0 -2.3150 3.4452 -0.9512 H 0 0 -5.2024 3.6406 -3.7670 H 0 0 -5.4767 -0.8917 -1.7185 H 0 0 -4.7230 -1.5361 -0.2512 H 0 0 -4.6600 -2.4590 -1.7566 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 40 > 3.39688000000001 > 126.98909 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5784 3.6341 1.5215 C 0 0 -0.0482 2.5719 0.7159 C 0 0 0.8534 1.5276 0.8103 N 0 0 2.0082 1.8638 1.4816 C 0 0 1.7775 3.2209 1.9853 C 0 0 3.1556 1.1876 1.6483 C 0 0 3.3927 -0.1484 1.0608 C 0 0 2.4739 -0.9684 0.6486 N 0 0 3.1387 -2.0872 0.2027 C 0 0 4.5640 -1.8618 0.3861 C 0 0 4.7764 -0.6517 0.9267 C 0 0 2.5681 -3.1938 -0.3056 C 0 0 1.1654 -3.4027 -0.4630 C 0 0 0.2690 -2.4940 0.0440 N 0 0 -1.0202 -2.8705 -0.2131 C 0 0 -0.9784 -4.0862 -0.8795 C 0 0 0.4110 -4.4239 -1.0300 C 0 0 -2.0786 -2.0618 0.2658 C 0 0 -2.1354 -0.7255 0.1332 C 0 0 -1.2876 0.1539 -0.5032 N 0 0 -1.8492 1.4701 -0.7711 C 0 0 3 0 0 0 -3.3601 1.2366 -0.3984 C 0 0 2 0 0 0 -3.3408 0.0580 0.6052 C 0 0 2 0 0 0 -1.1909 2.6328 -0.0157 C 0 0 6.0354 0.0331 1.3248 C 0 0 6.4655 1.0812 0.3091 C 0 0 5.5941 -2.8701 0.0001 C 0 0 0.9903 -5.5759 -1.6537 C 0 0 0.4810 -6.8140 -1.6725 C 0 0 -2.1646 -4.8541 -1.3522 C 0 0 2.7287 3.9322 2.8888 C 0 0 -0.0018 4.9081 1.9474 C 0 0 -0.9250 5.0210 2.7369 O 0 0 0.6396 5.9326 1.3412 O 0 0 -1.9192 3.9493 -0.2759 C 0 0 -1.0965 4.8831 -1.1389 C 0 0 -1.6125 6.1386 -1.0853 O 0 0 -0.1318 4.5780 -1.8241 O 0 0 -4.1620 0.9357 -1.6925 C 0 0 -5.6673 0.7589 -1.4712 C 0 0 -6.0902 -0.6801 -1.2955 C 0 0 -7.3176 -0.7398 -0.7184 O 0 0 -5.4566 -1.6659 -1.6412 O 0 0 -4.2561 -0.5359 0.5503 H 0 0 -3.1721 0.5243 2.0526 C 0 0 -3.8163 2.1136 0.0745 H 0 0 0.7469 0.6584 0.3113 H 0 0 3.9764 1.6332 2.1988 H 0 0 3.2099 -4.0100 -0.6270 H 0 0 0.5242 -1.6550 0.5466 H 0 0 -2.9180 -2.5785 0.7254 H 0 0 -0.4979 -0.1970 -1.0310 H 0 0 -1.7435 1.6820 -1.8426 H 0 0 6.8464 -0.6940 1.4413 H 0 0 5.9197 0.4954 2.3112 H 0 0 5.7116 1.8664 0.1936 H 0 0 6.6398 0.6303 -0.6739 H 0 0 7.3976 1.5570 0.6309 H 0 0 6.6132 -2.5082 0.1625 H 0 0 5.5094 -3.1208 -1.0627 H 0 0 5.4736 -3.7875 0.5858 H 0 0 1.9571 -5.4438 -2.1358 H 0 0 1.0209 -7.6154 -2.1669 H 0 0 -0.4557 -7.0707 -1.1919 H 0 0 -2.4007 -5.6589 -0.6490 H 0 0 -1.9835 -5.2892 -2.3401 H 0 0 -3.0480 -4.2130 -1.4404 H 0 0 2.9323 3.3334 3.7830 H 0 0 2.3404 4.8961 3.2305 H 0 0 3.6758 4.1245 2.3741 H 0 0 0.2706 6.8019 1.6060 H 0 0 -2.2065 4.4280 0.6625 H 0 0 -2.8455 3.7909 -0.8390 H 0 0 -1.1083 6.7631 -1.6493 H 0 0 -3.7355 0.0753 -2.2216 H 0 0 -4.0337 1.7988 -2.3596 H 0 0 -6.2028 1.1287 -2.3537 H 0 0 -5.9947 1.3447 -0.6052 H 0 0 -7.6234 -1.6650 -0.6060 H 0 0 -4.0046 1.1732 2.3445 H 0 0 -2.2417 1.0772 2.2129 H 0 0 -3.1647 -0.3338 2.7341 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 41 > 3.51846 > 127.11067 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7048 3.4344 1.4095 C 0 0 0.0320 2.4242 0.5793 C 0 0 1.0612 1.5767 0.2134 N 0 0 2.2829 1.9458 0.7233 C 0 0 2.0312 3.1815 1.4683 C 0 0 3.4704 1.3306 0.6304 C 0 0 3.5851 -0.0185 0.0378 C 0 0 2.6567 -0.9296 0.0687 N 0 0 3.2221 -2.0512 -0.4911 C 0 0 4.5783 -1.7181 -0.8948 C 0 0 4.8603 -0.4478 -0.5665 C 0 0 2.6291 -3.2527 -0.5878 C 0 0 1.3079 -3.5010 -0.1271 C 0 0 0.3005 -2.6749 -0.5691 N 0 0 -0.9216 -3.1086 -0.1168 C 0 0 -0.7041 -4.2440 0.6485 C 0 0 0.7134 -4.4843 0.6492 C 0 0 -2.0950 -2.4571 -0.5729 C 0 0 -2.2611 -1.1236 -0.6207 C 0 0 -1.4318 -0.1230 -0.1867 N 0 0 -1.7099 1.1889 -0.7391 C 0 0 3 0 0 0 -3.2157 1.0472 -1.1404 C 0 0 2 0 0 0 -3.4680 -0.4862 -1.2891 C 0 0 2 0 0 0 -1.2730 2.3108 0.2179 C 0 0 6.0777 0.3758 -0.7860 C 0 0 7.0310 0.3141 0.3982 C 0 0 5.4848 -2.6965 -1.5623 C 0 0 1.3602 -5.5777 1.3114 C 0 0 2.6319 -5.6365 1.7265 C 0 0 -1.7471 -5.0674 1.3230 C 0 0 3.0975 3.9307 2.1933 C 0 0 0.1204 4.5564 2.1403 C 0 0 0.1863 5.7242 1.7939 O 0 0 -0.4680 4.1041 3.2701 O 0 0 -2.3382 3.2959 0.6502 C 0 0 -3.0745 2.7927 1.8714 C 0 0 -4.0636 3.6619 2.2048 O 0 0 -2.8397 1.7665 2.4919 O 0 0 -3.5085 1.8348 -2.4385 C 0 0 -4.9641 1.8078 -2.9055 C 0 0 -5.9067 2.5143 -1.9633 C 0 0 -7.1799 2.0900 -2.1664 O 0 0 -5.6015 3.3737 -1.1504 O 0 0 -3.4772 -0.7691 -2.3492 H 0 0 -4.7860 -0.9043 -0.6311 C 0 0 -3.8606 1.4187 -0.3378 H 0 0 0.9388 0.7713 -0.3812 H 0 0 4.3665 1.7578 1.0662 H 0 0 3.1772 -4.1026 -0.9848 H 0 0 0.4370 -1.8863 -1.1875 H 0 0 -2.8869 -3.1017 -0.9462 H 0 0 -0.5618 -0.3474 0.2779 H 0 0 -1.1190 1.2977 -1.6599 H 0 0 5.8001 1.4173 -0.9840 H 0 0 6.6051 0.0369 -1.6850 H 0 0 7.3737 -0.7108 0.5776 H 0 0 6.5584 0.6790 1.3158 H 0 0 7.9124 0.9338 0.2043 H 0 0 6.4712 -2.2714 -1.7697 H 0 0 5.0607 -3.0253 -2.5166 H 0 0 5.6391 -3.5756 -0.9279 H 0 0 0.7437 -6.4477 1.5301 H 0 0 2.9953 -6.5257 2.2322 H 0 0 3.3329 -4.8203 1.6000 H 0 0 -2.7224 -4.5706 1.3188 H 0 0 -1.4761 -5.2523 2.3675 H 0 0 -1.8551 -6.0315 0.8157 H 0 0 3.5756 3.2934 2.9445 H 0 0 2.7086 4.8107 2.7142 H 0 0 3.8640 4.2791 1.4931 H 0 0 -0.8613 4.8331 3.7956 H 0 0 -3.0546 3.4754 -0.1534 H 0 0 -1.9262 4.2802 0.8727 H 0 0 -4.5594 3.3615 2.9961 H 0 0 -2.8880 1.4291 -3.2483 H 0 0 -3.1941 2.8777 -2.3127 H 0 0 -5.2950 0.7748 -3.0493 H 0 0 -5.0386 2.3159 -3.8740 H 0 0 -7.8144 2.5463 -1.5737 H 0 0 -5.6336 -0.3561 -1.0508 H 0 0 -4.7701 -0.7184 0.4490 H 0 0 -4.9828 -1.9709 -0.7826 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 42 > 3.54476000000001 > 127.13697 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7051 3.5461 1.3709 C 0 0 0.0626 2.5236 0.5316 C 0 0 1.0943 1.6484 0.2488 N 0 0 2.2911 2.0095 0.8196 C 0 0 2.0189 3.2653 1.5226 C 0 0 3.4712 1.3732 0.8035 C 0 0 3.5912 0.0141 0.2351 C 0 0 2.6545 -0.8886 0.2623 N 0 0 3.2240 -2.0262 -0.2594 C 0 0 4.5941 -1.7142 -0.6322 C 0 0 4.8743 -0.4347 -0.3383 C 0 0 2.6193 -3.2229 -0.3432 C 0 0 1.2813 -3.4367 0.0846 C 0 0 0.3001 -2.6227 -0.4318 N 0 0 -0.9411 -3.0130 0.0075 C 0 0 -0.7642 -4.1124 0.8337 C 0 0 0.6493 -4.3716 0.8901 C 0 0 -2.0881 -2.3647 -0.5159 C 0 0 -2.2273 -1.0319 -0.6321 C 0 0 -1.3958 -0.0262 -0.2146 N 0 0 -1.6314 1.2664 -0.8296 C 0 0 3 0 0 0 -3.1208 1.1280 -1.2894 C 0 0 2 0 0 0 -3.3962 -0.4063 -1.3745 C 0 0 2 0 0 0 -1.2224 2.4195 0.1030 C 0 0 6.1180 0.3635 -0.4972 C 0 0 6.0452 1.3036 -1.6910 C 0 0 5.5046 -2.7169 -1.2570 C 0 0 1.2619 -5.4364 1.6274 C 0 0 2.5190 -5.4850 2.0862 C 0 0 -1.8384 -4.8858 1.5177 C 0 0 3.0519 4.0026 2.3060 C 0 0 0.0875 4.6859 2.0459 C 0 0 -0.5871 4.6124 3.0594 O 0 0 0.3763 5.8242 1.3755 O 0 0 -2.2877 3.4416 0.4385 C 0 0 -3.0772 3.0165 1.6554 C 0 0 -4.0733 3.9082 1.8943 O 0 0 -2.8744 2.0295 2.3465 O 0 0 -3.3408 1.8553 -2.6363 C 0 0 -4.7731 1.8260 -3.1698 C 0 0 -5.7463 2.5926 -2.3091 C 0 0 -7.0153 2.1743 -2.5477 O 0 0 -5.4649 3.4894 -1.5287 O 0 0 -3.3722 -0.7402 -2.4196 H 0 0 -4.7454 -0.7684 -0.7473 C 0 0 -3.7941 1.5499 -0.5361 H 0 0 0.9910 0.8300 -0.3313 H 0 0 4.3506 1.7919 1.2794 H 0 0 3.1663 -4.0904 -0.7014 H 0 0 0.4671 -1.8684 -1.0846 H 0 0 -2.8780 -3.0128 -0.8870 H 0 0 -0.5481 -0.2438 0.2925 H 0 0 -0.9991 1.3332 -1.7267 H 0 0 6.9829 -0.2973 -0.6220 H 0 0 6.3187 0.9371 0.4142 H 0 0 5.2320 2.0287 -1.5841 H 0 0 5.8869 0.7488 -2.6220 H 0 0 6.9816 1.8624 -1.7870 H 0 0 5.6894 -3.5498 -0.5708 H 0 0 6.4750 -2.2881 -1.5228 H 0 0 5.0660 -3.1138 -2.1787 H 0 0 0.6290 -6.2884 1.8695 H 0 0 2.8576 -6.3497 2.6481 H 0 0 3.2321 -4.6826 1.9409 H 0 0 -2.8070 -4.3809 1.4513 H 0 0 -1.6052 -5.0134 2.5796 H 0 0 -1.9403 -5.8760 1.0628 H 0 0 3.4708 3.3643 3.0912 H 0 0 2.6474 4.8938 2.7948 H 0 0 3.8666 4.3303 1.6519 H 0 0 -0.0247 6.6117 1.8010 H 0 0 -2.9703 3.5873 -0.4007 H 0 0 -1.8676 4.4311 0.6211 H 0 0 -4.6020 3.6591 2.6821 H 0 0 -2.6901 1.4023 -3.3957 H 0 0 -3.0157 2.8985 -2.5455 H 0 0 -5.1151 0.7922 -3.2777 H 0 0 -4.7934 2.2861 -4.1646 H 0 0 -7.6688 2.6683 -2.0084 H 0 0 -5.5660 -0.2297 -1.2287 H 0 0 -4.7679 -0.5256 0.3216 H 0 0 -4.9553 -1.8383 -0.8498 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 43 > 3.54855000000001 > 127.14076 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6694 3.2187 2.0342 C 0 0 -0.0318 2.2466 1.1861 C 0 0 0.9946 1.5240 0.6079 N 0 0 2.2369 1.8737 1.0774 C 0 0 2.0045 3.0189 1.9616 C 0 0 3.4266 1.3023 0.8431 C 0 0 3.5258 0.0335 0.0891 C 0 0 2.6303 -0.9118 0.0903 N 0 0 3.1811 -1.9418 -0.6359 C 0 0 4.4903 -1.5126 -1.1039 C 0 0 4.7540 -0.2701 -0.6707 C 0 0 2.6296 -3.1532 -0.8195 C 0 0 1.3623 -3.5307 -0.2971 C 0 0 0.2817 -2.7085 -0.5030 N 0 0 -0.8633 -3.2745 0.0051 C 0 0 -0.5164 -4.4971 0.5651 C 0 0 0.8942 -4.6656 0.3495 C 0 0 -2.1099 -2.6304 -0.2094 C 0 0 -2.3213 -1.3098 -0.0743 C 0 0 -1.4696 -0.3331 0.3614 N 0 0 -1.8121 1.0128 -0.0478 C 0 0 3 0 0 0 -3.3195 0.8803 -0.4366 C 0 0 2 0 0 0 -3.6152 -0.6524 -0.5129 C 0 0 2 0 0 0 -1.3597 2.0263 1.0112 C 0 0 5.9430 0.6048 -0.8489 C 0 0 5.6989 1.7015 -1.8749 C 0 0 5.3639 -2.3776 -1.9491 C 0 0 1.7458 -5.7599 0.7079 C 0 0 1.3961 -7.0464 0.8261 C 0 0 -1.4583 -5.4332 1.2405 C 0 0 3.1048 3.7813 2.6176 C 0 0 0.1049 4.3371 2.7913 C 0 0 0.0414 4.3680 4.0109 O 0 0 -0.2970 5.3389 1.9745 O 0 0 -2.4283 2.7027 1.8395 C 0 0 -3.0527 3.8740 1.1106 C 0 0 -4.1806 4.3026 1.7358 O 0 0 -2.6062 4.4091 0.1053 O 0 0 -3.6064 1.5940 -1.7728 C 0 0 -5.0933 1.6410 -2.1108 C 0 0 -5.3132 2.4074 -3.3864 C 0 0 -5.6112 3.7049 -3.1332 O 0 0 -5.2075 1.9358 -4.5095 O 0 0 -3.8400 -0.9534 -1.5437 H 0 0 -4.7907 -1.0316 0.3893 C 0 0 -3.9722 1.3283 0.3169 H 0 0 0.8472 0.7466 -0.0177 H 0 0 4.3408 1.7016 1.2672 H 0 0 3.1844 -3.9256 -1.3455 H 0 0 0.3175 -1.8271 -0.9979 H 0 0 -2.9281 -3.2613 -0.5487 H 0 0 -0.5443 -0.5744 0.6924 H 0 0 -1.2506 1.2304 -0.9679 H 0 0 6.8097 0.0144 -1.1660 H 0 0 6.2302 1.0518 0.1092 H 0 0 6.5976 2.3161 -1.9896 H 0 0 4.8789 2.3611 -1.5735 H 0 0 5.4530 1.2780 -2.8546 H 0 0 5.6569 -3.2803 -1.4029 H 0 0 6.2810 -1.8680 -2.2580 H 0 0 4.8406 -2.6777 -2.8633 H 0 0 2.7977 -5.5307 0.8713 H 0 0 2.1426 -7.7885 1.0906 H 0 0 0.3883 -7.4015 0.6496 H 0 0 -1.7503 -6.2370 0.5576 H 0 0 -2.3689 -4.9196 1.5659 H 0 0 -1.0019 -5.8732 2.1326 H 0 0 2.7331 4.6292 3.2005 H 0 0 3.7960 4.1811 1.8682 H 0 0 3.6667 3.1354 3.3004 H 0 0 -0.1737 5.1820 1.0135 H 0 0 -3.1978 1.9736 2.1132 H 0 0 -2.0394 3.0669 2.7926 H 0 0 -4.4247 3.8005 2.5425 H 0 0 -3.2199 2.6190 -1.7301 H 0 0 -3.0608 1.1004 -2.5876 H 0 0 -5.5119 0.6386 -2.2501 H 0 0 -5.6676 2.1100 -1.3034 H 0 0 -5.7410 4.2166 -3.9600 H 0 0 -5.6956 -0.4913 0.0927 H 0 0 -5.0097 -2.1027 0.3252 H 0 0 -4.5847 -0.7947 1.4393 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 44 > 3.74248 > 127.33469 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6551 3.4775 1.7806 C 0 0 -0.0726 2.4350 1.0317 C 0 0 0.8994 1.4786 0.8023 N 0 0 2.1573 1.8685 1.2051 C 0 0 1.9645 3.1586 1.8733 C 0 0 3.3487 1.2701 1.0513 C 0 0 3.5027 -0.0432 0.3906 C 0 0 2.5550 -0.9144 0.2178 N 0 0 3.1485 -2.0065 -0.3692 C 0 0 4.5590 -1.7008 -0.5549 C 0 0 4.8325 -0.4712 -0.0909 C 0 0 2.5355 -3.1597 -0.6898 C 0 0 1.1536 -3.4505 -0.4827 C 0 0 0.3641 -2.5760 0.2297 N 0 0 -0.9210 -3.0351 0.3390 C 0 0 -0.9694 -4.2783 -0.2711 C 0 0 0.3346 -4.5213 -0.8211 C 0 0 -1.8814 -2.2658 1.0409 C 0 0 -2.0469 -0.9389 0.9004 C 0 0 -1.3993 -0.0318 0.0898 N 0 0 -2.0801 1.2485 -0.0798 C 0 0 3 0 0 0 -3.4952 0.8942 0.5028 C 0 0 2 0 0 0 -3.2103 -0.2177 1.5517 C 0 0 2 0 0 0 -1.3615 2.4398 0.5979 C 0 0 6.1089 0.2896 -0.0280 C 0 0 6.1926 1.3601 -1.1061 C 0 0 5.5131 -2.6593 -1.1857 C 0 0 0.7013 -5.6936 -1.5564 C 0 0 1.5071 -5.7461 -2.6244 C 0 0 -2.1549 -5.1758 -0.3678 C 0 0 3.0620 3.8731 2.5899 C 0 0 0.1095 4.6085 2.5362 C 0 0 0.4153 5.7775 2.3677 O 0 0 -0.7569 4.1555 3.4717 O 0 0 -2.2164 3.7047 0.6453 C 0 0 -2.6935 4.1395 -0.7219 C 0 0 -1.6781 4.1976 -1.6186 O 0 0 -3.8445 4.4638 -0.9796 O 0 0 -4.4482 0.3428 -0.5926 C 0 0 -4.9502 1.4204 -1.5541 C 0 0 -5.9391 0.8663 -2.5548 C 0 0 -6.4211 1.8425 -3.3678 O 0 0 -6.2757 -0.3059 -2.6468 O 0 0 -4.0817 -0.8745 1.6628 H 0 0 -2.8457 0.3322 2.9297 C 0 0 -4.0001 1.7387 0.9784 H 0 0 0.7386 0.6439 0.2615 H 0 0 4.2521 1.7413 1.4217 H 0 0 3.1305 -3.9517 -1.1354 H 0 0 0.6889 -1.7054 0.6272 H 0 0 -2.5829 -2.8134 1.6662 H 0 0 -0.7257 -0.3578 -0.5922 H 0 0 -2.1399 1.4642 -1.1513 H 0 0 6.9640 -0.3862 -0.1394 H 0 0 6.2292 0.7462 0.9605 H 0 0 5.3942 2.1018 -1.0023 H 0 0 7.1499 1.8870 -1.0392 H 0 0 6.1200 0.9195 -2.1063 H 0 0 5.5969 -3.5711 -0.5851 H 0 0 5.1762 -2.9332 -2.1912 H 0 0 6.5182 -2.2407 -1.2883 H 0 0 0.2396 -6.6288 -1.2455 H 0 0 1.6951 -6.6943 -3.1175 H 0 0 1.9775 -4.8647 -3.0450 H 0 0 -3.0722 -4.6757 -0.0421 H 0 0 -2.0104 -6.0611 0.2597 H 0 0 -2.3077 -5.5033 -1.4014 H 0 0 2.7130 4.7689 3.1107 H 0 0 3.8380 4.1880 1.8843 H 0 0 3.5189 3.2226 3.3433 H 0 0 -1.1335 4.8866 4.0063 H 0 0 -1.6954 4.5815 1.0246 H 0 0 -3.0784 3.5633 1.3029 H 0 0 -1.9844 4.5081 -2.4971 H 0 0 -5.3194 -0.1150 -0.1052 H 0 0 -3.9626 -0.4586 -1.1639 H 0 0 -4.1167 1.8502 -2.1169 H 0 0 -5.4524 2.2098 -0.9846 H 0 0 -6.0685 2.7407 -3.1903 H 0 0 -3.6568 0.9555 3.3205 H 0 0 -1.9326 0.9336 2.9202 H 0 0 -2.6856 -0.4888 3.6375 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 45 > 3.78221000000001 > 127.37442 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5985 3.3153 1.9101 C 0 0 -0.0741 2.3081 1.0797 C 0 0 0.9730 1.5953 0.5263 N 0 0 2.2037 1.9873 0.9938 C 0 0 1.9390 3.1499 1.8458 C 0 0 3.4077 1.4358 0.7867 C 0 0 3.5391 0.1399 0.0861 C 0 0 2.6674 -0.8263 0.1305 N 0 0 3.2461 -1.8758 -0.5444 C 0 0 4.5454 -1.4381 -1.0296 C 0 0 4.7750 -0.1686 -0.6589 C 0 0 2.7186 -3.1052 -0.6719 C 0 0 1.4494 -3.4636 -0.1425 C 0 0 0.3571 -2.7037 -0.4805 N 0 0 -0.7888 -3.2329 0.0628 C 0 0 -0.4341 -4.3742 0.7687 C 0 0 0.9936 -4.5046 0.6530 C 0 0 -2.0328 -2.6374 -0.2694 C 0 0 -2.2760 -1.3177 -0.1850 C 0 0 -1.4709 -0.3212 0.2971 N 0 0 -1.8134 1.0125 -0.1486 C 0 0 3 0 0 0 -3.3090 0.8515 -0.5657 C 0 0 2 0 0 0 -3.5375 -0.6852 -0.7440 C 0 0 2 0 0 0 -1.3951 2.0533 0.8981 C 0 0 5.9393 0.7284 -0.8813 C 0 0 5.6593 1.7779 -1.9471 C 0 0 5.4423 -2.3220 -1.8301 C 0 0 1.8620 -5.5059 1.1951 C 0 0 1.6756 -6.2067 2.3203 C 0 0 -1.3820 -5.2836 1.4722 C 0 0 3.0166 3.9568 2.4884 C 0 0 0.0016 4.4300 2.6464 C 0 0 -0.0936 4.4651 3.8638 O 0 0 -0.3911 5.4233 1.8152 O 0 0 -2.4851 2.7123 1.7129 C 0 0 -3.1218 3.8724 0.9779 C 0 0 -4.3038 4.2322 1.5433 O 0 0 -2.6392 4.4584 0.0187 O 0 0 -3.6081 1.6403 -1.8553 C 0 0 -5.0863 1.6356 -2.2307 C 0 0 -5.3437 2.5567 -3.3923 C 0 0 -4.9304 2.0009 -4.5580 O 0 0 -5.8492 3.6661 -3.3042 O 0 0 -3.6211 -0.9384 -1.8083 H 0 0 -4.7976 -1.1490 -0.0115 C 0 0 -3.9824 1.2157 0.2148 H 0 0 0.8467 0.7953 -0.0754 H 0 0 4.3094 1.8685 1.2046 H 0 0 3.2856 -3.8948 -1.1573 H 0 0 0.3871 -1.8881 -1.0780 H 0 0 -2.8024 -3.2973 -0.6609 H 0 0 -0.5619 -0.5428 0.6831 H 0 0 -1.2359 1.2132 -1.0625 H 0 0 6.8180 0.1479 -1.1829 H 0 0 6.2206 1.2197 0.0567 H 0 0 6.5436 2.4054 -2.0968 H 0 0 4.8296 2.4319 -1.6619 H 0 0 5.4109 1.3112 -2.9067 H 0 0 5.7544 -3.1905 -1.2411 H 0 0 6.3489 -1.8067 -2.1601 H 0 0 4.9305 -2.6776 -2.7308 H 0 0 2.7891 -5.6989 0.6579 H 0 0 2.4182 -6.9326 2.6360 H 0 0 0.8122 -6.0744 2.9603 H 0 0 -2.4107 -5.1381 1.1274 H 0 0 -1.3611 -5.0944 2.5499 H 0 0 -1.1265 -6.3319 1.2901 H 0 0 2.6204 4.8058 3.0533 H 0 0 3.6981 4.3598 1.7319 H 0 0 3.5958 3.3420 3.1853 H 0 0 -0.2462 5.2615 0.8579 H 0 0 -3.2432 1.9695 1.9809 H 0 0 -2.1132 3.0851 2.6700 H 0 0 -4.5730 3.6984 2.3212 H 0 0 -3.2767 2.6772 -1.7353 H 0 0 -3.0177 1.2342 -2.6873 H 0 0 -5.4409 0.6340 -2.4958 H 0 0 -5.7000 1.9783 -1.3893 H 0 0 -5.0845 2.5967 -5.3214 H 0 0 -5.6806 -0.6143 -0.3745 H 0 0 -4.9737 -2.2186 -0.1670 H 0 0 -4.7202 -0.9765 1.0679 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 46 > 3.79439000000001 > 127.3866 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4375 3.4222 2.0275 C 0 0 -0.9830 2.1789 1.4551 C 0 0 0.1394 1.5343 0.9683 N 0 0 1.3106 2.2114 1.2243 C 0 0 0.9033 3.4540 1.8860 C 0 0 2.5902 1.8870 0.9914 C 0 0 3.0298 0.5996 0.4111 C 0 0 2.2637 -0.3743 0.0160 N 0 0 3.1179 -1.3636 -0.4144 C 0 0 4.4831 -0.8864 -0.2533 C 0 0 4.4822 0.3473 0.2703 C 0 0 2.7742 -2.5721 -0.8864 C 0 0 1.4518 -3.0722 -1.0447 C 0 0 0.3697 -2.2229 -1.0822 N 0 0 -0.7838 -2.9249 -1.3210 C 0 0 -0.4542 -4.2710 -1.4107 C 0 0 0.9655 -4.3574 -1.2507 C 0 0 -2.0123 -2.2505 -1.5145 C 0 0 -2.4568 -1.1836 -0.8319 C 0 0 -1.9078 -0.4527 0.2031 N 0 0 -2.8318 0.5123 0.7744 C 0 0 3 0 0 0 -3.7996 0.7618 -0.4272 C 0 0 2 0 0 0 -3.8384 -0.6129 -1.1364 C 0 0 2 0 0 0 -2.2747 1.7663 1.4384 C 0 0 5.6103 1.2600 0.6016 C 0 0 5.9639 1.2221 2.0817 C 0 0 5.6769 -1.7054 -0.6193 C 0 0 1.8041 -5.5192 -1.2841 C 0 0 1.6305 -6.6063 -2.0462 C 0 0 -1.4168 -5.3863 -1.6401 C 0 0 1.8563 4.5293 2.2908 C 0 0 -1.1469 4.5588 2.6104 C 0 0 -1.3145 4.7400 3.8047 O 0 0 -1.5486 5.3933 1.6244 O 0 0 -3.3900 2.5271 2.1529 C 0 0 -3.3411 2.2951 3.6470 C 0 0 -4.2117 3.1286 4.2738 O 0 0 -2.6498 1.4756 4.2331 O 0 0 -3.4414 1.9371 -1.3774 C 0 0 -2.0900 1.9184 -2.0958 C 0 0 -2.0833 1.1059 -3.3658 C 0 0 -0.8781 0.5095 -3.5460 O 0 0 -3.0089 1.0153 -4.1586 O 0 0 -4.0060 -0.5004 -2.2121 H 0 0 -4.9490 -1.5040 -0.5677 C 0 0 -4.7982 0.9966 -0.0349 H 0 0 0.1154 0.6381 0.5086 H 0 0 3.3731 2.5795 1.2804 H 0 0 3.5685 -3.2599 -1.1661 H 0 0 0.4241 -1.2166 -1.0004 H 0 0 -2.6742 -2.6833 -2.2628 H 0 0 -1.1269 -0.8325 0.7233 H 0 0 -3.3849 -0.0320 1.5543 H 0 0 5.3708 2.2857 0.3005 H 0 0 6.5014 0.9924 0.0222 H 0 0 6.2660 0.2150 2.3887 H 0 0 5.1204 1.5291 2.7084 H 0 0 6.7981 1.9010 2.2869 H 0 0 6.6182 -1.1938 -0.3979 H 0 0 5.6719 -1.9370 -1.6898 H 0 0 5.6844 -2.6472 -0.0597 H 0 0 2.6931 -5.5064 -0.6557 H 0 0 2.3463 -7.4212 -2.0010 H 0 0 0.8043 -6.7118 -2.7392 H 0 0 -1.1365 -6.2746 -1.0654 H 0 0 -1.4480 -5.6484 -2.7024 H 0 0 -2.4299 -5.1102 -1.3299 H 0 0 2.5806 4.1479 3.0178 H 0 0 1.3522 5.3834 2.7530 H 0 0 2.4015 4.9068 1.4196 H 0 0 -2.0168 6.1797 1.9783 H 0 0 -4.3765 2.1887 1.8192 H 0 0 -3.3543 3.5936 1.9276 H 0 0 -4.2062 2.9949 5.2459 H 0 0 -3.4904 2.8653 -0.7942 H 0 0 -4.2454 2.0228 -2.1197 H 0 0 -1.2930 1.5740 -1.4361 H 0 0 -1.8310 2.9417 -2.3945 H 0 0 -0.8505 -0.0127 -4.3759 H 0 0 -5.9289 -1.0385 -0.7199 H 0 0 -4.8244 -1.6844 0.5055 H 0 0 -4.9650 -2.4782 -1.0682 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 47 > 3.80845000000001 > 127.40066 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4375 3.5187 1.7747 C 0 0 -0.1790 2.5009 0.9074 C 0 0 0.7702 1.4963 0.8727 N 0 0 1.9426 1.8329 1.5138 C 0 0 1.6798 3.1341 2.1365 C 0 0 3.1244 1.1994 1.5721 C 0 0 3.3895 -0.0761 0.8720 C 0 0 2.4876 -0.8950 0.4215 N 0 0 3.1768 -1.9488 -0.1325 C 0 0 4.5983 -1.6849 0.0269 C 0 0 4.7851 -0.5143 0.6565 C 0 0 2.6302 -3.0321 -0.7125 C 0 0 1.2316 -3.2807 -0.8462 C 0 0 0.3214 -2.4702 -0.2124 N 0 0 -0.9610 -2.8694 -0.4696 C 0 0 -0.8985 -4.0034 -1.2653 C 0 0 0.4960 -4.2660 -1.4960 C 0 0 -2.0308 -2.1594 0.1253 C 0 0 -2.1512 -0.8209 0.1153 C 0 0 -1.3693 0.1482 -0.4715 N 0 0 -1.9965 1.4550 -0.5992 C 0 0 3 0 0 0 -3.4811 1.1249 -0.1898 C 0 0 2 0 0 0 -3.3707 -0.1399 0.6971 C 0 0 2 0 0 0 -1.3541 2.5749 0.2307 C 0 0 6.0320 0.1838 1.0697 C 0 0 6.3891 1.3252 0.1289 C 0 0 5.6504 -2.6197 -0.4694 C 0 0 1.0955 -5.3186 -2.2605 C 0 0 0.6273 -6.5638 -2.4100 C 0 0 -2.0720 -4.7624 -1.7817 C 0 0 2.6485 3.8247 3.0369 C 0 0 -0.1683 4.7270 2.3341 C 0 0 0.1386 5.8679 2.0311 O 0 0 -1.0796 4.3828 3.2722 O 0 0 -2.1432 3.8776 0.1166 C 0 0 -1.3908 4.9219 -0.6816 C 0 0 -1.9581 6.1424 -0.4978 O 0 0 -0.4377 4.7241 -1.4202 O 0 0 -4.3272 0.9018 -1.4713 C 0 0 -5.8326 0.7860 -1.2194 C 0 0 -6.3081 -0.6098 -0.9123 C 0 0 -6.0031 -1.4728 -1.9115 O 0 0 -6.9277 -0.9252 0.0939 O 0 0 -4.2558 -0.7733 0.6111 H 0 0 -3.1726 0.1980 2.1756 C 0 0 -3.9469 1.9371 0.3793 H 0 0 0.6781 0.6672 0.3072 H 0 0 3.9515 1.6384 2.1187 H 0 0 3.2906 -3.7937 -1.1194 H 0 0 0.5636 -1.6799 0.3695 H 0 0 -2.8266 -2.7543 0.5676 H 0 0 -0.5868 -0.1182 -1.0564 H 0 0 -1.9435 1.7643 -1.6508 H 0 0 6.8718 -0.5190 1.1017 H 0 0 5.9333 0.5610 2.0935 H 0 0 5.6067 2.0903 0.1058 H 0 0 6.5398 0.9617 -0.8934 H 0 0 7.3172 1.8053 0.4555 H 0 0 6.6611 -2.2378 -0.3007 H 0 0 5.5452 -2.7816 -1.5475 H 0 0 5.5764 -3.5874 0.0378 H 0 0 2.0441 -5.0983 -2.7467 H 0 0 1.1797 -7.2833 -3.0058 H 0 0 -0.2872 -6.9071 -1.9415 H 0 0 -2.2472 -5.6529 -1.1702 H 0 0 -1.9148 -5.0707 -2.8199 H 0 0 -2.9829 -4.1550 -1.7612 H 0 0 2.2438 4.7509 3.4552 H 0 0 3.5618 4.0851 2.4916 H 0 0 2.9173 3.1800 3.8804 H 0 0 -1.4942 5.1697 3.6858 H 0 0 -2.4149 4.2572 1.1037 H 0 0 -3.0820 3.7303 -0.4284 H 0 0 -1.4998 6.8383 -1.0154 H 0 0 -3.9526 0.0386 -2.0336 H 0 0 -4.1832 1.7781 -2.1174 H 0 0 -6.3813 1.1121 -2.1117 H 0 0 -6.1420 1.4496 -0.4042 H 0 0 -6.3256 -2.3796 -1.7225 H 0 0 -4.0273 0.7680 2.5552 H 0 0 -2.2685 0.7867 2.3565 H 0 0 -3.0920 -0.7177 2.7719 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 48 > 3.83762 > 127.42983 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3073 3.1893 2.3338 C 0 0 -0.8875 2.0566 1.5924 C 0 0 0.2248 1.4041 1.0901 N 0 0 1.4152 1.9930 1.4548 C 0 0 1.0387 3.1642 2.2517 C 0 0 2.6876 1.6499 1.2067 C 0 0 3.0957 0.4359 0.4676 C 0 0 2.3133 -0.5276 0.0809 N 0 0 3.1391 -1.4607 -0.5047 C 0 0 4.5025 -0.9610 -0.4461 C 0 0 4.5289 0.2392 0.1511 C 0 0 2.7620 -2.6457 -1.0114 C 0 0 1.4221 -3.1174 -1.0575 C 0 0 0.3914 -2.2272 -1.2410 N 0 0 -0.8011 -2.8918 -1.3507 C 0 0 -0.5520 -4.2494 -1.2099 C 0 0 0.8655 -4.3897 -1.0411 C 0 0 -1.9716 -2.1625 -1.6569 C 0 0 -2.3950 -1.0750 -0.9935 C 0 0 -1.8729 -0.4207 0.1049 N 0 0 -2.7777 0.5709 0.6561 C 0 0 3 0 0 0 -3.6272 0.9467 -0.5986 C 0 0 2 0 0 0 -3.6934 -0.3826 -1.3925 C 0 0 2 0 0 0 -2.1976 1.7333 1.4533 C 0 0 5.6696 1.1403 0.4691 C 0 0 5.7719 2.3024 -0.5080 C 0 0 5.6631 -1.7178 -1.0014 C 0 0 1.6443 -5.5803 -0.8744 C 0 0 1.3743 -6.7923 -1.3741 C 0 0 -1.5838 -5.3239 -1.2413 C 0 0 2.0252 4.1171 2.8409 C 0 0 -0.9832 4.2583 3.0655 C 0 0 -1.2579 4.2255 4.2532 O 0 0 -1.2235 5.2951 2.2309 O 0 0 -3.3174 2.5101 2.1412 C 0 0 -3.4709 2.0810 3.5838 C 0 0 -4.3764 2.8778 4.2087 O 0 0 -2.8956 1.1531 4.1325 O 0 0 -3.1267 2.1485 -1.4416 C 0 0 -1.7331 2.0843 -2.0708 C 0 0 -1.6512 1.3178 -3.3659 C 0 0 -2.5364 1.7806 -4.2812 O 0 0 -0.8486 0.4227 -3.5912 O 0 0 -3.7378 -0.1984 -2.4710 H 0 0 -4.9175 -1.2124 -0.9907 C 0 0 -4.6382 1.2226 -0.2692 H 0 0 0.1769 0.5763 0.5172 H 0 0 3.4902 2.2691 1.5915 H 0 0 3.5189 -3.3233 -1.3982 H 0 0 0.5028 -1.2258 -1.3316 H 0 0 -2.5846 -2.5510 -2.4671 H 0 0 -1.1542 -0.8703 0.6585 H 0 0 -3.4281 0.0187 1.3509 H 0 0 6.6137 0.5847 0.4503 H 0 0 5.5818 1.5188 1.4933 H 0 0 4.8733 2.9273 -0.4895 H 0 0 5.9159 1.9442 -1.5331 H 0 0 6.6265 2.9363 -0.2501 H 0 0 5.7965 -2.6643 -0.4671 H 0 0 6.6013 -1.1616 -0.9223 H 0 0 5.5096 -1.9352 -2.0638 H 0 0 2.5703 -5.4878 -0.3092 H 0 0 2.0535 -7.6185 -1.1894 H 0 0 0.5029 -6.9959 -1.9842 H 0 0 -1.3765 -6.0899 -0.4877 H 0 0 -1.6121 -5.7957 -2.2284 H 0 0 -2.5819 -4.9267 -1.0290 H 0 0 2.6917 3.5994 3.5387 H 0 0 1.5436 4.9282 3.3952 H 0 0 2.6320 4.5781 2.0544 H 0 0 -1.6682 6.0391 2.6901 H 0 0 -4.2801 2.3277 1.6518 H 0 0 -3.1591 3.5874 2.0772 H 0 0 -4.5010 2.6202 5.1470 H 0 0 -3.1561 3.0392 -0.8011 H 0 0 -3.8729 2.3362 -2.2243 H 0 0 -0.9960 1.6709 -1.3809 H 0 0 -1.3956 3.1035 -2.2986 H 0 0 -2.4657 1.2998 -5.1333 H 0 0 -5.8398 -0.6637 -1.2098 H 0 0 -4.9170 -1.4576 0.0769 H 0 0 -4.9536 -2.1544 -1.5485 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 49 > 3.84778 > 127.43999 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5060 3.1368 2.1868 C 0 0 -0.2072 2.2073 1.3002 C 0 0 0.8151 1.5209 0.6742 N 0 0 2.0638 1.8496 1.1370 C 0 0 1.8411 2.9393 2.0897 C 0 0 3.2457 1.3017 0.8211 C 0 0 3.2995 0.0985 -0.0398 C 0 0 2.4435 -0.8828 -0.0089 N 0 0 2.9223 -1.8190 -0.8967 C 0 0 4.1463 -1.2948 -1.4838 C 0 0 4.4273 -0.0861 -0.9719 C 0 0 2.3781 -3.0265 -1.1281 C 0 0 1.2073 -3.4878 -0.4668 C 0 0 0.0682 -2.7240 -0.5261 N 0 0 -0.9475 -3.3020 0.1983 C 0 0 -0.4780 -4.5248 0.6657 C 0 0 0.8823 -4.6494 0.2166 C 0 0 -2.2155 -2.6623 0.2853 C 0 0 -2.4050 -1.3319 0.3236 C 0 0 -1.4864 -0.3201 0.3263 N 0 0 -1.9841 1.0110 0.0217 C 0 0 3 0 0 0 -3.4997 0.7257 -0.2626 C 0 0 2 0 0 0 -3.7771 -0.6931 0.3295 C 0 0 2 0 0 0 -1.5367 2.0042 1.1052 C 0 0 5.5538 0.8529 -1.2157 C 0 0 5.1461 2.0169 -2.1068 C 0 0 4.9279 -2.0430 -2.5107 C 0 0 1.8163 -5.7146 0.4254 C 0 0 1.5321 -7.0132 0.5824 C 0 0 -1.2570 -5.4901 1.4923 C 0 0 2.9517 3.6608 2.7733 C 0 0 -0.0490 4.2033 3.0174 C 0 0 -0.1093 4.1778 4.2355 O 0 0 -0.4463 5.2302 2.2337 O 0 0 -2.6148 2.7398 1.8650 C 0 0 -3.1331 3.9181 1.0722 C 0 0 -4.2057 4.4630 1.7026 O 0 0 -2.6710 4.3529 0.0280 O 0 0 -3.7910 0.7185 -1.7849 C 0 0 -3.7421 2.1180 -2.4037 C 0 0 -4.0866 2.0918 -3.8723 C 0 0 -4.0977 3.3550 -4.3701 O 0 0 -4.3196 1.0970 -4.5420 O 0 0 -4.4773 -1.2511 -0.3039 H 0 0 -4.3462 -0.6342 1.7468 C 0 0 -4.1717 1.4652 0.1812 H 0 0 0.6711 0.8307 -0.0457 H 0 0 4.1792 1.6704 1.2301 H 0 0 2.8706 -3.7286 -1.7951 H 0 0 -0.0046 -1.8470 -1.0239 H 0 0 -3.0879 -3.3104 0.3267 H 0 0 -0.5048 -0.5202 0.4525 H 0 0 -1.5092 1.3412 -0.9106 H 0 0 6.3942 0.3293 -1.6844 H 0 0 5.9405 1.2333 -0.2639 H 0 0 4.3490 2.6139 -1.6520 H 0 0 4.7930 1.6635 -3.0816 H 0 0 6.0024 2.6773 -2.2780 H 0 0 5.3126 -2.9803 -2.0954 H 0 0 5.7841 -1.4712 -2.8798 H 0 0 4.3006 -2.2770 -3.3775 H 0 0 2.8726 -5.4503 0.4246 H 0 0 2.3348 -7.7309 0.7187 H 0 0 0.5211 -7.4012 0.5614 H 0 0 -2.1073 -5.0052 1.9825 H 0 0 -0.6352 -5.9204 2.2835 H 0 0 -1.6453 -6.2995 0.8664 H 0 0 3.5280 2.9730 3.4009 H 0 0 2.5896 4.4670 3.4181 H 0 0 3.6279 4.1108 2.0388 H 0 0 -0.8142 5.9717 2.7599 H 0 0 -2.2613 3.1026 2.8318 H 0 0 -3.4446 2.0697 2.1003 H 0 0 -4.5599 5.2367 1.2145 H 0 0 -4.7926 0.3018 -1.9551 H 0 0 -3.0894 0.0547 -2.3064 H 0 0 -2.7423 2.5513 -2.3043 H 0 0 -4.4645 2.7675 -1.8967 H 0 0 -4.3172 3.3678 -5.3261 H 0 0 -5.2714 -0.0491 1.7679 H 0 0 -3.6430 -0.1898 2.4585 H 0 0 -4.5817 -1.6414 2.1085 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 50 > 3.89517000000001 > 127.48738 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5753 3.4376 1.4654 C 0 0 -0.0472 2.4276 0.5969 C 0 0 1.0121 1.6101 0.2492 N 0 0 2.2067 1.9924 0.8111 C 0 0 1.9028 3.2062 1.5724 C 0 0 3.4098 1.4041 0.7502 C 0 0 3.5781 0.0694 0.1379 C 0 0 2.6673 -0.8595 0.1064 N 0 0 3.2837 -1.9614 -0.4383 C 0 0 4.6512 -1.5954 -0.7688 C 0 0 4.8898 -0.3246 -0.4096 C 0 0 2.7246 -3.1750 -0.5769 C 0 0 1.3876 -3.4624 -0.1891 C 0 0 0.3768 -2.6477 -0.6376 N 0 0 -0.8441 -3.1193 -0.2228 C 0 0 -0.6227 -4.2669 0.5269 C 0 0 0.7962 -4.4937 0.5260 C 0 0 -2.0228 -2.4836 -0.6881 C 0 0 -2.2202 -1.1541 -0.7155 C 0 0 -1.4247 -0.1406 -0.2494 N 0 0 -1.7267 1.1733 -0.7846 C 0 0 3 0 0 0 -3.2211 0.9996 -1.2157 C 0 0 2 0 0 0 -3.4308 -0.5365 -1.3955 C 0 0 2 0 0 0 -1.3389 2.2900 0.1987 C 0 0 6.0989 0.5268 -0.5575 C 0 0 6.9964 0.4641 0.6693 C 0 0 5.6101 -2.5446 -1.4045 C 0 0 1.5509 -5.5487 1.1328 C 0 0 1.1386 -6.7992 1.3733 C 0 0 -1.6817 -5.0862 1.1802 C 0 0 2.9248 3.9566 2.3576 C 0 0 -0.0665 4.5276 2.1970 C 0 0 -0.6998 4.3935 3.2307 O 0 0 0.1490 5.6971 1.5533 O 0 0 -2.4371 3.2424 0.6219 C 0 0 -3.1651 2.7172 1.8386 C 0 0 -4.1934 3.5463 2.1550 O 0 0 -2.8938 1.7066 2.4697 O 0 0 -3.5111 1.8019 -2.5055 C 0 0 -4.9566 1.7449 -3.0002 C 0 0 -5.9348 2.4108 -2.0643 C 0 0 -7.1920 1.9545 -2.2960 O 0 0 -5.6680 3.2660 -1.2337 O 0 0 -3.4131 -0.8009 -2.4603 H 0 0 -4.7493 -1.0004 -0.7698 C 0 0 -3.8898 1.3392 -0.4180 H 0 0 0.9273 0.8137 -0.3637 H 0 0 4.2789 1.8411 1.2288 H 0 0 3.3145 -4.0079 -0.9495 H 0 0 0.5113 -1.8371 -1.2276 H 0 0 -2.7927 -3.1392 -1.0872 H 0 0 -0.5577 -0.3519 0.2269 H 0 0 -1.1219 1.3135 -1.6920 H 0 0 5.8094 1.5658 -0.7515 H 0 0 6.6751 0.2143 -1.4361 H 0 0 7.3503 -0.5571 0.8480 H 0 0 6.4744 0.8043 1.5693 H 0 0 7.8735 1.1036 0.5272 H 0 0 6.5941 -2.0939 -1.5645 H 0 0 5.2370 -2.8736 -2.3800 H 0 0 5.7580 -3.4263 -0.7720 H 0 0 2.5815 -5.3230 1.4019 H 0 0 1.8161 -7.5141 1.8295 H 0 0 0.1485 -7.1536 1.1148 H 0 0 -2.6086 -4.5167 1.3053 H 0 0 -1.3674 -5.4104 2.1770 H 0 0 -1.9080 -5.9688 0.5740 H 0 0 3.3874 3.3089 3.1096 H 0 0 2.4976 4.8135 2.8870 H 0 0 3.7097 4.3397 1.6971 H 0 0 -0.2702 6.4529 2.0174 H 0 0 -3.1540 3.3996 -0.1856 H 0 0 -2.0572 4.2399 0.8434 H 0 0 -4.6847 3.2314 2.9434 H 0 0 -2.8654 1.4267 -3.3104 H 0 0 -3.2270 2.8503 -2.3566 H 0 0 -5.2577 0.7063 -3.1672 H 0 0 -5.0269 2.2672 -3.9615 H 0 0 -7.8489 2.3834 -1.7073 H 0 0 -5.6033 -0.4666 -1.1949 H 0 0 -4.7582 -0.8346 0.3137 H 0 0 -4.9160 -2.0685 -0.9443 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 51 > 3.91268000000001 > 127.50489 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5692 3.1335 2.0753 C 0 0 -0.0599 2.2241 1.1079 C 0 0 1.0050 1.4855 0.6293 N 0 0 2.1934 1.7639 1.2552 C 0 0 1.8948 2.8757 2.1606 C 0 0 3.3811 1.1596 1.1085 C 0 0 3.5008 -0.0568 0.2730 C 0 0 2.6004 -0.9935 0.1793 N 0 0 3.1595 -1.9651 -0.6189 C 0 0 4.4838 -1.5114 -1.0165 C 0 0 4.7462 -0.3113 -0.4753 C 0 0 2.5977 -3.1485 -0.9218 C 0 0 1.3208 -3.5489 -0.4419 C 0 0 0.2424 -2.7265 -0.6547 N 0 0 -0.8969 -3.2588 -0.0986 C 0 0 -0.5618 -4.5057 0.4181 C 0 0 0.8417 -4.6961 0.1720 C 0 0 -2.1328 -2.5607 -0.1962 C 0 0 -2.2671 -1.2232 -0.1763 C 0 0 -1.3167 -0.2536 -0.0263 N 0 0 -1.7035 1.0965 -0.3929 C 0 0 3 0 0 0 -3.1806 0.8892 -0.8836 C 0 0 2 0 0 0 -3.5970 -0.5272 -0.3753 C 0 0 2 0 0 0 -1.3597 2.0758 0.7401 C 0 0 5.9454 0.5642 -0.5491 C 0 0 5.7442 1.7309 -1.5047 C 0 0 5.3735 -2.3131 -1.9060 C 0 0 1.6803 -5.8095 0.5004 C 0 0 1.3120 -7.0934 0.5882 C 0 0 -1.5008 -5.4359 1.1073 C 0 0 2.9360 3.5599 2.9787 C 0 0 -0.0407 4.2408 2.8088 C 0 0 -0.2437 4.2522 4.0115 O 0 0 -0.3059 5.2578 1.9590 O 0 0 -2.4968 2.8600 1.3509 C 0 0 -2.8781 4.0338 0.4772 C 0 0 -3.9799 4.6468 0.9821 O 0 0 -2.2995 4.4085 -0.5317 O 0 0 -3.2309 0.9747 -2.4325 C 0 0 -4.6504 0.9943 -3.0086 C 0 0 -5.3793 2.2884 -2.7367 C 0 0 -6.7077 2.1350 -2.9709 O 0 0 -4.8715 3.3426 -2.3854 O 0 0 -4.2011 -1.0581 -1.1185 H 0 0 -4.3830 -0.4620 0.9339 C 0 0 -3.8598 1.6520 -0.4981 H 0 0 0.9268 0.7905 -0.0961 H 0 0 4.2647 1.4933 1.6401 H 0 0 3.1511 -3.8814 -1.5022 H 0 0 0.2868 -1.8441 -1.1462 H 0 0 -3.0295 -3.1686 -0.2928 H 0 0 -0.3756 -0.4969 0.2472 H 0 0 -1.0960 1.4049 -1.2549 H 0 0 6.8195 -0.0103 -0.8750 H 0 0 6.1994 0.9416 0.4475 H 0 0 4.9176 2.3747 -1.1873 H 0 0 5.5309 1.3780 -2.5195 H 0 0 6.6501 2.3445 -1.5451 H 0 0 5.6419 -3.2616 -1.4293 H 0 0 6.3040 -1.7901 -2.1441 H 0 0 4.8744 -2.5292 -2.8567 H 0 0 2.7360 -5.5994 0.6642 H 0 0 2.0483 -7.8529 0.8312 H 0 0 0.2981 -7.4285 0.4070 H 0 0 -2.3871 -4.9109 1.4779 H 0 0 -1.0233 -5.9063 1.9724 H 0 0 -1.8352 -6.2175 0.4181 H 0 0 3.3904 2.8591 3.6868 H 0 0 2.5287 4.3934 3.5586 H 0 0 3.7246 3.9660 2.3364 H 0 0 -0.7056 6.0259 2.4200 H 0 0 -2.2508 3.2351 2.3457 H 0 0 -3.3688 2.2181 1.4977 H 0 0 -4.2505 5.4152 0.4358 H 0 0 -2.6873 0.1254 -2.8653 H 0 0 -2.7077 1.8822 -2.7606 H 0 0 -5.2416 0.1643 -2.6107 H 0 0 -4.5936 0.8813 -4.0973 H 0 0 -7.2031 2.9670 -2.8141 H 0 0 -5.2846 0.1474 0.8125 H 0 0 -3.7907 -0.0386 1.7515 H 0 0 -4.6986 -1.4643 1.2448 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 52 > 4.09301000000001 > 127.68522 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4892 3.6914 1.4414 C 0 0 -0.2673 2.5612 0.8768 C 0 0 0.6970 1.5832 0.7151 N 0 0 1.9716 2.0236 0.9996 C 0 0 1.8008 3.3836 1.5204 C 0 0 3.1653 1.4335 0.8310 C 0 0 3.3294 0.0916 0.2312 C 0 0 2.3855 -0.7829 0.0542 N 0 0 2.9886 -1.8781 -0.5206 C 0 0 4.4014 -1.5759 -0.6828 C 0 0 4.6701 -0.3494 -0.2095 C 0 0 2.3758 -3.0223 -0.8722 C 0 0 0.9888 -3.2997 -0.6905 C 0 0 0.2311 -2.5065 0.1362 N 0 0 -1.0682 -2.9307 0.1703 C 0 0 -1.1652 -4.0661 -0.6192 C 0 0 0.1470 -4.3041 -1.1557 C 0 0 -1.9889 -2.2303 0.9836 C 0 0 -2.1881 -0.9031 0.9143 C 0 0 -1.6338 0.0412 0.0794 N 0 0 -2.3512 1.3029 0.0060 C 0 0 3 0 0 0 -3.6369 0.9834 0.8430 C 0 0 2 0 0 0 -3.2655 -0.2277 1.7335 C 0 0 2 0 0 0 -1.5764 2.5261 0.5176 C 0 0 5.9399 0.4244 -0.1776 C 0 0 6.6429 0.3127 1.1671 C 0 0 5.3686 -2.5391 -1.2856 C 0 0 0.5819 -5.3473 -2.0357 C 0 0 0.1093 -6.5987 -2.0875 C 0 0 -2.4118 -4.8446 -0.8626 C 0 0 2.9227 4.2032 2.0648 C 0 0 -0.0219 4.9455 1.9940 C 0 0 0.1255 6.0448 1.4867 O 0 0 -0.6359 4.7017 3.1742 O 0 0 -2.4377 3.7874 0.4694 C 0 0 -1.9832 4.7317 -0.6236 C 0 0 -2.5576 5.9504 -0.4505 O 0 0 -1.2426 4.4604 -1.5569 O 0 0 -4.8925 0.7426 -0.0359 C 0 0 -4.9531 -0.5100 -0.9134 C 0 0 -4.0951 -0.4607 -2.1496 C 0 0 -4.4331 0.5813 -2.9475 O 0 0 -3.2283 -1.2773 -2.4277 O 0 0 -4.1334 -0.8787 1.8911 H 0 0 -2.7273 0.2025 3.0995 C 0 0 -3.9008 1.8250 1.4961 H 0 0 0.5127 0.6886 0.2888 H 0 0 4.0735 1.9581 1.1062 H 0 0 2.9634 -3.8086 -1.3390 H 0 0 0.5820 -1.7083 0.6479 H 0 0 -2.6104 -2.8240 1.6493 H 0 0 -1.0043 -0.2473 -0.6596 H 0 0 -2.6060 1.5077 -1.0395 H 0 0 5.7494 1.4774 -0.4126 H 0 0 6.6199 0.0722 -0.9616 H 0 0 6.8986 -0.7281 1.3936 H 0 0 6.0191 0.6937 1.9822 H 0 0 7.5716 0.8923 1.1556 H 0 0 5.3785 -3.4790 -0.7236 H 0 0 6.3927 -2.1550 -1.2854 H 0 0 5.0993 -2.7563 -2.3246 H 0 0 1.4011 -5.1130 -2.7131 H 0 0 0.5307 -7.3090 -2.7916 H 0 0 -0.6786 -6.9562 -1.4356 H 0 0 -2.4305 -5.7393 -0.2327 H 0 0 -2.4870 -5.1476 -1.9115 H 0 0 -3.3046 -4.2530 -0.6342 H 0 0 3.4267 3.6734 2.8801 H 0 0 2.5835 5.1630 2.4653 H 0 0 3.6569 4.4183 1.2814 H 0 0 -0.9775 5.5240 3.5858 H 0 0 -2.4551 4.2881 1.4393 H 0 0 -3.4796 3.5512 0.2269 H 0 0 -2.2934 6.5801 -1.1547 H 0 0 -5.0587 1.6351 -0.6521 H 0 0 -5.7508 0.6906 0.6481 H 0 0 -5.9847 -0.6563 -1.2585 H 0 0 -4.7032 -1.4112 -0.3462 H 0 0 -3.8894 0.6073 -3.7635 H 0 0 -3.4916 0.7568 3.6544 H 0 0 -1.8424 0.8418 3.0170 H 0 0 -2.4493 -0.6716 3.6988 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 53 > 4.12321 > 127.71542 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2517 2.8678 2.6145 C 0 0 -0.8068 1.8288 1.7310 C 0 0 0.3203 1.1964 1.2352 N 0 0 1.4979 1.7184 1.7234 C 0 0 1.0965 2.8221 2.6012 C 0 0 2.7758 1.3624 1.5254 C 0 0 3.1996 0.1919 0.7280 C 0 0 2.4320 -0.7708 0.3111 N 0 0 3.2703 -1.6658 -0.3161 C 0 0 4.6235 -1.1418 -0.2516 C 0 0 4.6336 0.0293 0.4013 C 0 0 2.9040 -2.8346 -0.8674 C 0 0 1.5645 -3.3056 -0.9173 C 0 0 0.5576 -2.4027 -1.1696 N 0 0 -0.6436 -3.0438 -1.3168 C 0 0 -0.4260 -4.3991 -1.1312 C 0 0 0.9749 -4.5606 -0.8595 C 0 0 -1.7726 -2.2888 -1.7041 C 0 0 -2.1991 -1.1851 -1.0704 C 0 0 -1.7332 -0.5535 0.0672 N 0 0 -2.6391 0.4821 0.5300 C 0 0 3 0 0 0 -3.2795 0.9411 -0.8166 C 0 0 2 0 0 0 -3.4179 -0.4129 -1.5742 C 0 0 2 0 0 0 -2.1095 1.5695 1.4579 C 0 0 5.7497 0.9685 0.6918 C 0 0 6.3521 0.7332 2.0691 C 0 0 5.7952 -1.8519 -0.8426 C 0 0 1.6254 -5.8151 -0.6252 C 0 0 2.7390 -6.0261 0.0876 C 0 0 -1.4489 -5.4791 -1.2146 C 0 0 2.0644 3.6912 3.3335 C 0 0 -0.9506 3.8646 3.4236 C 0 0 -1.2730 4.9761 3.0396 O 0 0 -1.1451 3.3780 4.6706 O 0 0 -3.2663 2.3063 2.1297 C 0 0 -3.6288 3.6049 1.4430 C 0 0 -4.8387 4.0380 1.8852 O 0 0 -2.9494 4.2218 0.6376 O 0 0 -2.3940 1.9303 -1.6237 C 0 0 -3.2061 2.8298 -2.5572 C 0 0 -3.7275 2.1029 -3.7660 C 0 0 -5.0703 1.9334 -3.6951 O 0 0 -3.0346 1.6961 -4.6876 O 0 0 -3.3592 -0.2748 -2.6582 H 0 0 -4.7315 -1.1244 -1.2441 C 0 0 -4.2576 1.3984 -0.6244 H 0 0 0.2890 0.4347 0.5754 H 0 0 3.5690 1.9215 2.0099 H 0 0 3.6606 -3.4878 -1.2937 H 0 0 0.6956 -1.4082 -1.2929 H 0 0 -2.3342 -2.6538 -2.5608 H 0 0 -1.0838 -1.0319 0.6791 H 0 0 -3.4046 -0.0560 1.1081 H 0 0 5.4066 2.0056 0.6068 H 0 0 6.5389 0.8636 -0.0616 H 0 0 6.7620 -0.2791 2.1530 H 0 0 5.6100 0.8650 2.8631 H 0 0 7.1670 1.4416 2.2495 H 0 0 6.7351 -1.3207 -0.6663 H 0 0 5.6757 -1.9577 -1.9259 H 0 0 5.9037 -2.8495 -0.4038 H 0 0 1.1447 -6.6986 -1.0413 H 0 0 3.1242 -7.0341 0.2051 H 0 0 3.2817 -5.2290 0.5819 H 0 0 -2.4649 -5.0735 -1.2496 H 0 0 -1.3867 -6.1374 -0.3420 H 0 0 -1.2923 -6.0800 -2.1161 H 0 0 2.6789 3.0949 4.0160 H 0 0 1.5663 4.4591 3.9330 H 0 0 2.7248 4.2087 2.6296 H 0 0 -1.5987 4.0267 5.2500 H 0 0 -3.0626 2.5001 3.1846 H 0 0 -4.1616 1.6714 2.1259 H 0 0 -5.0933 4.8894 1.4699 H 0 0 -1.6297 1.3916 -2.1976 H 0 0 -1.8465 2.5917 -0.9477 H 0 0 -2.5753 3.6467 -2.9280 H 0 0 -4.0328 3.3084 -2.0195 H 0 0 -5.4184 1.4480 -4.4731 H 0 0 -5.5853 -0.5010 -1.5297 H 0 0 -4.8247 -1.3565 -0.1782 H 0 0 -4.8108 -2.0679 -1.7949 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 54 > 4.16380000000001 > 127.75601 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4777 3.1910 2.0542 C 0 0 -1.0457 2.0190 1.3637 C 0 0 0.0754 1.3571 0.8949 N 0 0 1.2564 1.9997 1.1932 C 0 0 0.8674 3.1908 1.9518 C 0 0 2.5285 1.6951 0.8980 C 0 0 2.9394 0.4861 0.1536 C 0 0 2.1915 -0.5431 -0.1133 N 0 0 3.0092 -1.4295 -0.7774 C 0 0 4.3280 -0.8319 -0.8939 C 0 0 4.3380 0.3783 -0.3172 C 0 0 2.6577 -2.6471 -1.2207 C 0 0 1.3566 -3.2005 -1.0875 C 0 0 0.2637 -2.3863 -1.2803 N 0 0 -0.8948 -3.1171 -1.2454 C 0 0 -0.5556 -4.4381 -0.9988 C 0 0 0.8733 -4.4847 -0.8809 C 0 0 -2.1231 -2.4829 -1.5377 C 0 0 -2.5583 -1.3514 -0.9606 C 0 0 -1.9906 -0.5545 0.0158 N 0 0 -2.9113 0.4383 0.5367 C 0 0 3 0 0 0 -3.8643 0.6415 -0.6812 C 0 0 2 0 0 0 -3.9253 -0.7735 -1.3168 C 0 0 2 0 0 0 -2.3521 1.6797 1.2241 C 0 0 5.4212 1.3920 -0.2087 C 0 0 6.1632 1.2973 1.1163 C 0 0 5.4705 -1.5174 -1.5659 C 0 0 1.6387 -5.6714 -0.6407 C 0 0 2.8306 -5.7533 -0.0360 C 0 0 -1.4966 -5.5885 -0.8909 C 0 0 1.8439 4.1805 2.4952 C 0 0 -1.1572 4.2588 2.7848 C 0 0 -1.5068 5.3216 2.2987 O 0 0 -1.2971 3.9044 4.0817 O 0 0 -3.4832 2.5118 1.8230 C 0 0 -3.7336 2.1393 3.2675 C 0 0 -4.6592 2.9753 3.8058 O 0 0 -3.2111 1.2232 3.8847 O 0 0 -3.4999 1.7575 -1.6953 C 0 0 -2.3462 1.5345 -2.6755 C 0 0 -1.0109 1.9826 -2.1509 C 0 0 -0.0847 1.0002 -2.2720 O 0 0 -0.7713 3.0957 -1.7050 O 0 0 -4.0705 -0.7155 -2.4015 H 0 0 -5.0621 -1.6104 -0.7207 C 0 0 -4.8602 0.9069 -0.3008 H 0 0 0.0375 0.5217 0.3328 H 0 0 3.3269 2.3516 1.2259 H 0 0 3.4033 -3.2812 -1.6928 H 0 0 0.3124 -1.3963 -1.4819 H 0 0 -2.7731 -2.9896 -2.2476 H 0 0 -1.2211 -0.9207 0.5627 H 0 0 -3.4875 -0.0842 1.3155 H 0 0 5.0131 2.4008 -0.3369 H 0 0 6.1411 1.2673 -1.0257 H 0 0 6.6344 0.3156 1.2353 H 0 0 5.4935 1.4572 1.9674 H 0 0 6.9512 2.0560 1.1616 H 0 0 5.6852 -2.4755 -1.0806 H 0 0 6.3903 -0.9267 -1.5287 H 0 0 5.2421 -1.7035 -2.6206 H 0 0 1.1887 -6.6130 -0.9501 H 0 0 3.3032 -6.7206 0.1017 H 0 0 3.3555 -4.8873 0.3499 H 0 0 -2.5366 -5.2564 -0.8140 H 0 0 -1.2755 -6.1860 -0.0004 H 0 0 -1.4096 -6.2320 -1.7722 H 0 0 2.5369 3.6959 3.1911 H 0 0 1.3559 4.9947 3.0392 H 0 0 2.4230 4.6347 1.6843 H 0 0 -1.7375 4.6056 4.6076 H 0 0 -4.4210 2.3498 1.2829 H 0 0 -3.2862 3.5808 1.7357 H 0 0 -4.8478 2.7541 4.7427 H 0 0 -3.3682 2.7075 -1.1645 H 0 0 -4.3976 1.8969 -2.3146 H 0 0 -2.5222 2.1400 -3.5744 H 0 0 -2.2895 0.5025 -3.0295 H 0 0 0.7953 1.2849 -1.9454 H 0 0 -6.0291 -1.1332 -0.9125 H 0 0 -4.9582 -1.7379 0.3623 H 0 0 -5.0914 -2.6084 -1.1713 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 55 > 4.215 > 127.80721 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3576 3.1028 2.0530 C 0 0 -0.8939 1.8925 1.4072 C 0 0 0.2390 1.2597 0.9262 N 0 0 1.4071 1.9173 1.2429 C 0 0 0.9869 3.1334 1.9457 C 0 0 2.6926 1.6002 1.0297 C 0 0 3.1515 0.3389 0.4099 C 0 0 2.4072 -0.6783 0.0929 N 0 0 3.2719 -1.6287 -0.4021 C 0 0 4.6180 -1.0828 -0.3614 C 0 0 4.5968 0.1575 0.1468 C 0 0 2.9399 -2.8581 -0.8285 C 0 0 1.6175 -3.3780 -0.8562 C 0 0 0.5633 -2.5255 -1.0951 N 0 0 -0.6080 -3.2251 -1.2165 C 0 0 -0.3211 -4.5675 -1.0286 C 0 0 1.0880 -4.6589 -0.7771 C 0 0 -1.7886 -2.5404 -1.5807 C 0 0 -2.2540 -1.4355 -0.9766 C 0 0 -1.7729 -0.7114 0.0956 N 0 0 -2.7218 0.2748 0.5804 C 0 0 3 0 0 0 -3.5359 0.5783 -0.7202 C 0 0 2 0 0 0 -3.5687 -0.8052 -1.4249 C 0 0 2 0 0 0 -2.1878 1.4960 1.3194 C 0 0 5.6980 1.1336 0.3641 C 0 0 6.2204 1.0970 1.7931 C 0 0 5.8150 -1.8472 -0.8196 C 0 0 1.8007 -5.8793 -0.5427 C 0 0 2.9047 -6.0362 0.1988 C 0 0 -1.2907 -5.6972 -1.0905 C 0 0 1.9364 4.1847 2.4172 C 0 0 -1.0754 4.2157 2.6719 C 0 0 -1.6024 5.1306 2.0609 O 0 0 -1.0336 4.0913 4.0176 O 0 0 -3.3381 2.2534 1.9761 C 0 0 -3.4219 2.0619 3.4749 C 0 0 -2.9737 0.8503 3.8805 O 0 0 -3.9039 2.8897 4.2376 O 0 0 -2.8897 1.6695 -1.6087 C 0 0 -3.7644 2.0521 -2.8070 C 0 0 -3.1746 3.2040 -3.5835 C 0 0 -4.0296 3.5903 -4.5649 O 0 0 -2.0871 3.7250 -3.3875 O 0 0 -3.5935 -0.7066 -2.5146 H 0 0 -4.7780 -1.6319 -0.9793 C 0 0 -4.5494 0.9084 -0.4606 H 0 0 0.2207 0.3886 0.4199 H 0 0 3.4700 2.2767 1.3670 H 0 0 3.7242 -3.5314 -1.1646 H 0 0 0.6506 -1.5263 -1.2260 H 0 0 -2.3791 -2.9861 -2.3781 H 0 0 -1.0482 -1.1060 0.6822 H 0 0 -3.3767 -0.2605 1.2829 H 0 0 5.3650 2.1468 0.1133 H 0 0 6.5295 0.9274 -0.3197 H 0 0 6.6157 0.1066 2.0435 H 0 0 5.4365 1.3417 2.5169 H 0 0 7.0306 1.8230 1.9170 H 0 0 5.9095 -2.7860 -0.2632 H 0 0 6.7461 -1.2928 -0.6696 H 0 0 5.7390 -2.0797 -1.8869 H 0 0 1.3799 -6.7823 -0.9816 H 0 0 3.3441 -7.0217 0.3154 H 0 0 3.3858 -5.2150 0.7169 H 0 0 -2.3264 -5.3443 -1.0717 H 0 0 -1.1566 -6.3700 -0.2374 H 0 0 -1.1434 -6.2700 -2.0116 H 0 0 2.6295 3.7737 3.1588 H 0 0 1.4255 5.0314 2.8853 H 0 0 2.5171 4.5825 1.5783 H 0 0 -1.4966 4.8298 4.4675 H 0 0 -4.3053 1.9266 1.5772 H 0 0 -3.2839 3.3183 1.7415 H 0 0 -3.0632 0.7331 4.8503 H 0 0 -1.9011 1.3483 -1.9598 H 0 0 -2.7267 2.5774 -1.0157 H 0 0 -4.7564 2.3539 -2.4522 H 0 0 -3.8729 1.2099 -3.4963 H 0 0 -3.6686 4.3360 -5.0902 H 0 0 -5.7087 -1.1227 -1.2513 H 0 0 -4.7894 -1.7986 0.1033 H 0 0 -4.7828 -2.6133 -1.4657 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 56 > 4.23042000000001 > 127.82263 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3748 3.1140 2.1323 C 0 0 -0.8922 1.9138 1.4551 C 0 0 0.2551 1.2777 1.0134 N 0 0 1.4138 1.9249 1.3835 C 0 0 0.9731 3.1334 2.0872 C 0 0 2.7052 1.6055 1.2128 C 0 0 3.1824 0.3519 0.5905 C 0 0 2.4473 -0.6668 0.2567 N 0 0 3.3257 -1.6177 -0.2127 C 0 0 4.6692 -1.0686 -0.1431 C 0 0 4.6330 0.1786 0.3481 C 0 0 3.0035 -2.8530 -0.6298 C 0 0 1.6773 -3.3606 -0.6927 C 0 0 0.6429 -2.5143 -1.0114 N 0 0 -0.5323 -3.2093 -1.1099 C 0 0 -0.2695 -4.5419 -0.8274 C 0 0 1.1409 -4.6364 -0.5786 C 0 0 -1.6940 -2.5288 -1.5373 C 0 0 -2.1771 -1.4134 -0.9675 C 0 0 -1.7393 -0.6877 0.1221 N 0 0 -2.6974 0.3151 0.5497 C 0 0 3 0 0 0 -3.4323 0.6253 -0.7951 C 0 0 2 0 0 0 -3.4555 -0.7647 -1.4891 C 0 0 2 0 0 0 -2.1847 1.5282 1.3150 C 0 0 5.7302 1.1436 0.6296 C 0 0 5.8288 2.2263 -0.4351 C 0 0 5.8743 -1.8298 -0.5860 C 0 0 1.9301 -5.7881 -0.2582 C 0 0 1.6993 -7.0512 -0.6362 C 0 0 -1.2820 -5.6344 -0.8028 C 0 0 1.9074 4.1673 2.6229 C 0 0 -1.1082 4.2225 2.7390 C 0 0 -1.3386 4.3368 3.9311 O 0 0 -1.4430 5.1194 1.7839 O 0 0 -3.3543 2.2878 1.9345 C 0 0 -3.5136 2.0584 3.4223 C 0 0 -3.0679 0.8450 3.8247 O 0 0 -4.0482 2.8608 4.1774 O 0 0 -2.7111 1.6944 -1.6526 C 0 0 -3.4977 2.0809 -2.9090 C 0 0 -2.8311 3.2083 -3.6593 C 0 0 -3.6005 3.5859 -4.7124 O 0 0 -1.7551 3.7196 -3.3880 O 0 0 -3.4218 -0.6757 -2.5792 H 0 0 -4.7013 -1.5655 -1.1009 C 0 0 -4.4509 0.9803 -0.5951 H 0 0 0.2512 0.4113 0.4983 H 0 0 3.4723 2.2745 1.5871 H 0 0 3.7929 -3.5396 -0.9248 H 0 0 0.7429 -1.5243 -1.1932 H 0 0 -2.2455 -2.9786 -2.3598 H 0 0 -1.0476 -1.0852 0.7457 H 0 0 -3.3986 -0.2078 1.2160 H 0 0 6.6927 0.6234 0.6879 H 0 0 5.5921 1.6000 1.6158 H 0 0 4.9099 2.8181 -0.4969 H 0 0 6.0209 1.7923 -1.4223 H 0 0 6.6521 2.9093 -0.2018 H 0 0 6.0135 -2.7238 0.0309 H 0 0 6.7912 -1.2377 -0.5168 H 0 0 5.7724 -2.1394 -1.6316 H 0 0 2.8308 -5.6189 0.3295 H 0 0 2.3838 -7.8393 -0.3387 H 0 0 0.8569 -7.3365 -1.2542 H 0 0 -1.1054 -6.3144 0.0364 H 0 0 -1.2483 -6.2055 -1.7357 H 0 0 -2.2962 -5.2380 -0.6872 H 0 0 2.5680 3.7335 3.3809 H 0 0 1.3814 5.0038 3.0923 H 0 0 2.5233 4.5833 1.8186 H 0 0 -1.9225 5.8894 2.1572 H 0 0 -4.3047 1.9874 1.4781 H 0 0 -3.2736 3.3581 1.7352 H 0 0 -3.2071 0.7045 4.7855 H 0 0 -1.7081 1.3514 -1.9364 H 0 0 -2.5691 2.6051 -1.0587 H 0 0 -4.5032 2.4102 -2.6238 H 0 0 -3.5806 1.2323 -3.5942 H 0 0 -3.1882 4.3157 -5.2220 H 0 0 -5.6077 -1.0372 -1.4152 H 0 0 -4.7665 -1.7331 -0.0205 H 0 0 -4.7038 -2.5462 -1.5890 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 57 > 4.23338000000001 > 127.82559 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1652 2.7967 2.6863 C 0 0 -0.7358 1.7644 1.8043 C 0 0 0.3821 1.1669 1.2479 N 0 0 1.5687 1.6920 1.7103 C 0 0 1.1825 2.7675 2.6291 C 0 0 2.8438 1.3592 1.4608 C 0 0 3.2576 0.2167 0.6185 C 0 0 2.4900 -0.7451 0.1996 N 0 0 3.3196 -1.6103 -0.4786 C 0 0 4.6673 -1.0695 -0.4421 C 0 0 4.6826 0.0833 0.2424 C 0 0 2.9525 -2.7688 -1.0504 C 0 0 1.6205 -3.2622 -1.0671 C 0 0 0.5880 -2.3719 -1.2503 N 0 0 -0.6058 -3.0321 -1.3740 C 0 0 -0.3553 -4.3882 -1.2436 C 0 0 1.0573 -4.5300 -1.0297 C 0 0 -1.7637 -2.2886 -1.6923 C 0 0 -2.1839 -1.2111 -1.0111 C 0 0 -1.6821 -0.5997 0.1224 N 0 0 -2.5886 0.4034 0.6513 C 0 0 3 0 0 0 -3.2947 0.8847 -0.6541 C 0 0 2 0 0 0 -3.4387 -0.4516 -1.4415 C 0 0 2 0 0 0 -2.0431 1.4779 1.5850 C 0 0 5.7953 1.0291 0.5242 C 0 0 6.4411 0.7668 1.8767 C 0 0 5.8289 -1.7481 -1.0876 C 0 0 1.7405 -5.7779 -0.8617 C 0 0 2.8803 -5.9888 -0.1914 C 0 0 -1.3594 -5.4855 -1.3272 C 0 0 2.1637 3.6323 3.3492 C 0 0 -0.8483 3.7766 3.5294 C 0 0 -1.2009 3.5805 4.6806 O 0 0 -0.9857 4.9399 2.8548 O 0 0 -3.1833 2.1561 2.3418 C 0 0 -3.6080 3.4802 1.7463 C 0 0 -4.7242 3.9298 2.3779 O 0 0 -3.0507 4.0952 0.8511 O 0 0 -2.4636 1.9126 -1.4712 C 0 0 -3.3310 2.8186 -2.3471 C 0 0 -3.8921 2.1118 -3.5500 C 0 0 -5.2292 1.9268 -3.4300 O 0 0 -3.2323 1.7328 -4.5073 O 0 0 -3.4293 -0.2842 -2.5227 H 0 0 -4.7225 -1.1991 -1.0755 C 0 0 -4.2722 1.3167 -0.4083 H 0 0 0.3384 0.4177 0.5747 H 0 0 3.6451 1.9166 1.9338 H 0 0 3.7047 -3.3972 -1.5196 H 0 0 0.7020 -1.3712 -1.3445 H 0 0 -2.3549 -2.6421 -2.5339 H 0 0 -0.9981 -1.0806 0.6932 H 0 0 -3.3172 -0.1669 1.2457 H 0 0 5.4370 2.0634 0.4758 H 0 0 6.5631 0.9534 -0.2542 H 0 0 6.8659 -0.2418 1.9224 H 0 0 5.7217 0.8688 2.6955 H 0 0 7.2522 1.4811 2.0513 H 0 0 5.9666 -2.7535 -0.6757 H 0 0 6.7664 -1.2066 -0.9310 H 0 0 5.6747 -1.8320 -2.1683 H 0 0 1.2652 -6.6563 -1.2944 H 0 0 3.2907 -6.9913 -0.1220 H 0 0 3.4206 -5.1973 0.3144 H 0 0 -2.3837 -5.1006 -1.3041 H 0 0 -1.2475 -6.1762 -0.4851 H 0 0 -1.2287 -6.0471 -2.2577 H 0 0 2.8125 3.0277 3.9916 H 0 0 1.6767 4.3742 3.9892 H 0 0 2.7890 4.1797 2.6360 H 0 0 -1.4275 5.6279 3.3968 H 0 0 -2.9288 2.2945 3.3947 H 0 0 -4.0674 1.5060 2.3457 H 0 0 -5.0213 4.7933 2.0197 H 0 0 -1.7134 1.4047 -2.0900 H 0 0 -1.9016 2.5682 -0.8013 H 0 0 -2.7309 3.6554 -2.7247 H 0 0 -4.1419 3.2688 -1.7628 H 0 0 -5.6039 1.4564 -4.2049 H 0 0 -5.6000 -0.5880 -1.3119 H 0 0 -4.7676 -1.4575 -0.0127 H 0 0 -4.8044 -2.1315 -1.6447 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 58 > 4.33877000000001 > 127.93098 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2675 2.8430 2.7146 C 0 0 -0.8033 1.7907 1.8351 C 0 0 0.3351 1.2023 1.3117 N 0 0 1.5031 1.7626 1.7796 C 0 0 1.0809 2.8461 2.6728 C 0 0 2.7886 1.4526 1.5557 C 0 0 3.2404 0.3009 0.7455 C 0 0 2.4935 -0.6702 0.3106 N 0 0 3.3538 -1.5471 -0.3115 C 0 0 4.6982 -1.0018 -0.2260 C 0 0 4.6799 0.1714 0.4234 C 0 0 3.0177 -2.7228 -0.8671 C 0 0 1.6903 -3.2254 -0.9416 C 0 0 0.6492 -2.3531 -1.1463 N 0 0 -0.5287 -3.0365 -1.2908 C 0 0 -0.2607 -4.3900 -1.1468 C 0 0 1.1556 -4.5069 -0.9430 C 0 0 -1.6956 -2.3169 -1.6329 C 0 0 -2.1477 -1.2399 -0.9721 C 0 0 -1.6789 -0.6054 0.1626 N 0 0 -2.6114 0.3905 0.6591 C 0 0 3 0 0 0 -3.2998 0.8410 -0.6667 C 0 0 2 0 0 0 -3.4069 -0.5085 -1.4367 C 0 0 2 0 0 0 -2.1013 1.4876 1.5864 C 0 0 5.7846 1.1023 0.7804 C 0 0 5.8220 2.3229 -0.1275 C 0 0 5.8850 -1.6907 -0.8129 C 0 0 1.9522 -5.6835 -0.7625 C 0 0 1.7119 -6.9012 -1.2635 C 0 0 -1.2730 -5.4812 -1.2096 C 0 0 2.0319 3.7440 3.3925 C 0 0 -0.9838 3.8061 3.5489 C 0 0 -1.3449 4.9131 3.1870 O 0 0 -1.1432 3.2955 4.7913 O 0 0 -3.2693 2.1777 2.2882 C 0 0 -3.6849 3.4734 1.6267 C 0 0 -4.8970 3.8645 2.1004 O 0 0 -3.0418 4.1202 0.8150 O 0 0 -2.4693 1.8692 -1.4837 C 0 0 -3.3346 2.7530 -2.3845 C 0 0 -3.9331 2.0202 -3.5530 C 0 0 -2.9919 1.7322 -4.4849 O 0 0 -5.1133 1.7180 -3.6558 O 0 0 -3.3799 -0.3565 -2.5201 H 0 0 -4.6849 -1.2718 -1.0834 C 0 0 -4.2889 1.2608 -0.4470 H 0 0 0.3174 0.4440 0.6477 H 0 0 3.5687 2.0386 2.0289 H 0 0 3.7952 -3.3629 -1.2760 H 0 0 0.7464 -1.3498 -1.2318 H 0 0 -2.2659 -2.6898 -2.4806 H 0 0 -0.9991 -1.0676 0.7536 H 0 0 -3.3425 -0.1817 1.2487 H 0 0 6.7519 0.5918 0.7177 H 0 0 5.6945 1.4166 1.8259 H 0 0 4.8985 2.9067 -0.0590 H 0 0 5.9637 2.0321 -1.1740 H 0 0 6.6532 2.9768 0.1554 H 0 0 6.0522 -2.6553 -0.3221 H 0 0 6.8028 -1.1056 -0.7069 H 0 0 5.7393 -1.8649 -1.8844 H 0 0 2.8677 -5.5734 -0.1835 H 0 0 2.4036 -7.7142 -1.0668 H 0 0 0.8541 -7.1226 -1.8865 H 0 0 -1.0754 -6.2443 -0.4505 H 0 0 -1.2641 -5.9523 -2.1974 H 0 0 -2.2834 -5.1005 -1.0272 H 0 0 2.6754 3.1656 4.0637 H 0 0 1.5190 4.4942 4.0018 H 0 0 2.6646 4.2841 2.6803 H 0 0 -1.6070 3.9214 5.3875 H 0 0 -3.0529 2.3629 3.3421 H 0 0 -4.1440 1.5147 2.2904 H 0 0 -5.1857 4.7133 1.7024 H 0 0 -1.7023 1.3632 -2.0829 H 0 0 -1.9260 2.5406 -0.8142 H 0 0 -2.7372 3.5825 -2.7818 H 0 0 -4.1478 3.2134 -1.8115 H 0 0 -3.3720 1.2509 -5.2505 H 0 0 -5.5676 -0.6793 -1.3464 H 0 0 -4.7464 -1.5137 -0.0174 H 0 0 -4.7406 -2.2144 -1.6388 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 59 > 4.34753000000001 > 127.93974 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2659 2.7242 2.7762 C 0 0 -0.8077 1.7217 1.8430 C 0 0 0.3271 1.1116 1.3363 N 0 0 1.4965 1.6042 1.8722 C 0 0 1.0820 2.6679 2.7922 C 0 0 2.7771 1.2530 1.6832 C 0 0 3.2153 0.1250 0.8337 C 0 0 2.4525 -0.8093 0.3488 N 0 0 3.3007 -1.6757 -0.3037 C 0 0 4.6561 -1.1676 -0.1762 C 0 0 4.6563 -0.0260 0.5274 C 0 0 2.9436 -2.8144 -0.9200 C 0 0 1.6064 -3.2839 -1.0213 C 0 0 0.5966 -2.3719 -1.2254 N 0 0 -0.5979 -3.0095 -1.4343 C 0 0 -0.3727 -4.3731 -1.3383 C 0 0 1.0247 -4.5435 -1.0573 C 0 0 -1.7298 -2.2415 -1.7865 C 0 0 -2.1665 -1.1723 -1.1027 C 0 0 -1.7073 -0.5884 0.0630 N 0 0 -2.6231 0.4172 0.5704 C 0 0 3 0 0 0 -3.2679 0.9298 -0.7547 C 0 0 2 0 0 0 -3.3936 -0.3906 -1.5712 C 0 0 2 0 0 0 -2.1064 1.4672 1.5470 C 0 0 5.7773 0.8587 0.9460 C 0 0 5.8610 2.1189 0.0976 C 0 0 5.8348 -1.8600 -0.7751 C 0 0 1.6816 -5.8068 -0.9004 C 0 0 2.7801 -6.0604 -0.1782 C 0 0 -1.3860 -5.4512 -1.5120 C 0 0 2.0389 3.4942 3.5867 C 0 0 -0.9745 3.6937 3.6101 C 0 0 -1.4015 3.4688 4.7304 O 0 0 -1.0412 4.8822 2.9697 O 0 0 -3.2725 2.1605 2.2482 C 0 0 -3.6200 3.5105 1.6607 C 0 0 -4.7621 3.9780 2.2302 O 0 0 -2.9879 4.1300 0.8201 O 0 0 -2.3924 1.9596 -1.5208 C 0 0 -3.2158 2.9038 -2.3995 C 0 0 -3.8520 2.2275 -3.5821 C 0 0 -2.9295 1.9222 -4.5269 O 0 0 -5.0447 1.9788 -3.6840 O 0 0 -3.3370 -0.2047 -2.6483 H 0 0 -4.6998 -1.1283 -1.2721 C 0 0 -4.2498 1.3699 -0.5426 H 0 0 0.3059 0.3777 0.6455 H 0 0 3.5608 1.7868 2.2093 H 0 0 3.7093 -3.4484 -1.3588 H 0 0 0.7290 -1.3705 -1.2793 H 0 0 -2.2896 -2.5705 -2.6590 H 0 0 -1.0574 -1.0908 0.6548 H 0 0 -3.3835 -0.1537 1.1232 H 0 0 6.7324 0.3268 0.8755 H 0 0 5.6764 1.1259 2.0035 H 0 0 4.9515 2.7225 0.1786 H 0 0 6.0139 1.8737 -0.9589 H 0 0 6.7034 2.7370 0.4246 H 0 0 6.7656 -1.3064 -0.6246 H 0 0 5.7045 -1.9780 -1.8560 H 0 0 5.9668 -2.8513 -0.3290 H 0 0 1.2197 -6.6607 -1.3924 H 0 0 3.1735 -7.0708 -0.1268 H 0 0 3.3022 -5.2976 0.3870 H 0 0 -2.4053 -5.0525 -1.5154 H 0 0 -1.3195 -6.1790 -0.6968 H 0 0 -1.2227 -5.9739 -2.4598 H 0 0 2.6375 2.8601 4.2491 H 0 0 1.5321 4.2313 4.2167 H 0 0 2.7147 4.0442 2.9232 H 0 0 -1.4976 5.5633 3.5080 H 0 0 -3.0815 2.2650 3.3182 H 0 0 -4.1737 1.5379 2.1794 H 0 0 -5.0095 4.8590 1.8769 H 0 0 -1.6350 1.4510 -2.1300 H 0 0 -1.8354 2.5863 -0.8200 H 0 0 -2.5810 3.7139 -2.7784 H 0 0 -4.0059 3.3876 -1.8135 H 0 0 -3.3346 1.4751 -5.3003 H 0 0 -5.5598 -0.5028 -1.5338 H 0 0 -4.7924 -1.4037 -0.2166 H 0 0 -4.7690 -2.0500 -1.8599 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 60 > 4.39314 > 127.98535 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4671 2.8315 2.6039 C 0 0 -1.0192 1.7320 1.7925 C 0 0 0.1058 1.1694 1.2148 N 0 0 1.2743 1.8172 1.5491 C 0 0 0.8714 2.9019 2.4491 C 0 0 2.5486 1.5800 1.2052 C 0 0 2.9871 0.4338 0.3805 C 0 0 2.2691 -0.6041 0.0690 N 0 0 3.1140 -1.4417 -0.6240 C 0 0 4.4135 -0.7987 -0.7195 C 0 0 4.3837 0.3949 -0.1091 C 0 0 2.8040 -2.6609 -1.0939 C 0 0 1.5182 -3.2559 -0.9847 C 0 0 0.3995 -2.4711 -1.1256 N 0 0 -0.7330 -3.2407 -1.0909 C 0 0 -0.3512 -4.5591 -0.8895 C 0 0 1.0834 -4.5667 -0.8430 C 0 0 -1.9796 -2.6284 -1.3486 C 0 0 -2.4406 -1.5382 -0.7160 C 0 0 -1.9070 -0.7914 0.3175 N 0 0 -2.8453 0.1859 0.8406 C 0 0 3 0 0 0 -3.7277 0.4645 -0.4114 C 0 0 2 0 0 0 -3.7883 -0.9295 -1.0967 C 0 0 2 0 0 0 -2.3191 1.3769 1.6353 C 0 0 5.4481 1.4172 0.0811 C 0 0 5.2817 2.5997 -0.8621 C 0 0 5.5706 -1.4234 -1.4254 C 0 0 1.9797 -5.6718 -0.6804 C 0 0 1.7800 -6.9326 -1.0830 C 0 0 -1.2802 -5.7169 -0.7640 C 0 0 1.8357 3.8443 3.0899 C 0 0 -1.1438 3.7244 3.5437 C 0 0 -1.4718 4.8747 3.3054 O 0 0 -1.2907 3.0985 4.7339 O 0 0 -3.4660 2.0832 2.3583 C 0 0 -3.8342 3.4255 1.7626 C 0 0 -5.0297 3.8377 2.2604 O 0 0 -3.1685 4.0883 0.9821 O 0 0 -3.2354 1.5613 -1.3873 C 0 0 -1.8687 1.3683 -2.0476 C 0 0 -1.5076 2.5360 -2.9341 C 0 0 -0.2485 2.3803 -3.4185 O 0 0 -2.2235 3.4891 -3.2020 O 0 0 -3.8853 -0.8263 -2.1841 H 0 0 -4.9577 -1.7693 -0.5766 C 0 0 -4.7304 0.7705 -0.0843 H 0 0 0.0758 0.3932 0.5723 H 0 0 3.3333 2.2280 1.5796 H 0 0 3.5726 -3.2635 -1.5711 H 0 0 0.4121 -1.4726 -1.2870 H 0 0 -2.6041 -3.0989 -2.1046 H 0 0 -1.1381 -1.1634 0.8610 H 0 0 -3.4587 -0.3832 1.5562 H 0 0 6.4375 0.9766 -0.0837 H 0 0 5.4595 1.7660 1.1196 H 0 0 4.3294 3.1149 -0.7010 H 0 0 5.3219 2.2780 -1.9084 H 0 0 6.0862 3.3247 -0.7019 H 0 0 5.8675 -2.3539 -0.9303 H 0 0 6.4473 -0.7705 -1.4490 H 0 0 5.3116 -1.6487 -2.4655 H 0 0 2.9386 -5.4621 -0.2094 H 0 0 2.5458 -7.6833 -0.9151 H 0 0 0.8815 -7.2499 -1.5979 H 0 0 -2.2883 -5.3922 -0.4858 H 0 0 -0.9407 -6.4106 0.0114 H 0 0 -1.3497 -6.2539 -1.7150 H 0 0 2.5639 3.2976 3.6984 H 0 0 1.3424 4.5664 3.7473 H 0 0 2.3758 4.4169 2.3283 H 0 0 -1.7201 3.6759 5.4006 H 0 0 -3.2457 2.2048 3.4211 H 0 0 -4.3684 1.4591 2.3226 H 0 0 -5.2869 4.7162 1.9079 H 0 0 -3.2458 2.5260 -0.8759 H 0 0 -3.9875 1.6563 -2.1832 H 0 0 -1.8672 0.4716 -2.6750 H 0 0 -1.0873 1.2833 -1.2900 H 0 0 0.0116 3.1242 -4.0025 H 0 0 -5.9092 -1.2661 -0.7786 H 0 0 -4.8932 -1.9476 0.5020 H 0 0 -4.9876 -2.7456 -1.0726 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 61 > 4.39679000000001 > 127.989 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1479 3.3318 1.7962 C 0 0 -0.4607 2.2342 1.0236 C 0 0 0.5726 1.3251 0.8975 N 0 0 1.7703 1.7882 1.3967 C 0 0 1.4527 3.0712 2.0284 C 0 0 3.0062 1.2714 1.3194 C 0 0 3.2844 0.0146 0.5952 C 0 0 2.4429 -0.9599 0.4274 N 0 0 3.1167 -1.9195 -0.2909 C 0 0 4.4696 -1.4354 -0.5216 C 0 0 4.6240 -0.2156 0.0168 C 0 0 2.6084 -3.0928 -0.7077 C 0 0 1.2768 -3.5485 -0.4712 C 0 0 0.3447 -2.6959 0.0751 N 0 0 -0.8857 -3.2873 0.1713 C 0 0 -0.7570 -4.5833 -0.3052 C 0 0 0.6145 -4.7482 -0.6990 C 0 0 -1.9633 -2.5781 0.7577 C 0 0 -2.2055 -1.2621 0.6274 C 0 0 -1.5695 -0.2832 -0.1025 N 0 0 -2.3117 0.9633 -0.2550 C 0 0 3 0 0 0 -3.7286 0.5327 0.2672 C 0 0 2 0 0 0 -3.4403 -0.6398 1.2453 C 0 0 2 0 0 0 -1.7041 2.1712 0.4796 C 0 0 5.7991 0.6948 0.0633 C 0 0 5.6849 1.8297 -0.9441 C 0 0 5.4897 -2.2248 -1.2722 C 0 0 1.1654 -5.9511 -1.2463 C 0 0 2.3763 -6.4620 -0.9904 C 0 0 -1.8278 -5.6175 -0.3797 C 0 0 2.4444 3.8638 2.8123 C 0 0 -0.5159 4.4845 2.4058 C 0 0 -1.2991 4.4207 3.3388 O 0 0 -0.1270 5.6217 1.7863 O 0 0 -2.6180 3.3922 0.4262 C 0 0 -2.0649 4.4615 -0.4920 C 0 0 -2.7057 5.6384 -0.2713 O 0 0 -1.2011 4.3117 -1.3433 O 0 0 -4.6544 0.0498 -0.8830 C 0 0 -5.2907 1.1821 -1.6929 C 0 0 -4.4033 1.7717 -2.7561 C 0 0 -4.0073 0.8339 -3.6504 O 0 0 -4.1035 2.9548 -2.8328 O 0 0 -4.2802 -1.3449 1.2651 H 0 0 -3.1788 -0.1669 2.6757 C 0 0 -4.2543 1.3256 0.8092 H 0 0 0.5018 0.4804 0.3529 H 0 0 3.8545 1.7917 1.7495 H 0 0 3.2504 -3.7603 -1.2754 H 0 0 0.5431 -1.7518 0.3743 H 0 0 -2.6722 -3.1726 1.3305 H 0 0 -0.8302 -0.5315 -0.7479 H 0 0 -2.3376 1.2173 -1.3178 H 0 0 6.7221 0.1399 -0.1381 H 0 0 5.9214 1.1037 1.0722 H 0 0 4.8108 2.4587 -0.7471 H 0 0 5.6031 1.4442 -1.9661 H 0 0 6.5735 2.4672 -0.8948 H 0 0 6.4311 -1.6816 -1.3927 H 0 0 5.1287 -2.4662 -2.2776 H 0 0 5.7147 -3.1598 -0.7484 H 0 0 0.5165 -6.5333 -1.8975 H 0 0 2.6790 -7.3985 -1.4474 H 0 0 3.0802 -5.9867 -0.3169 H 0 0 -1.5556 -6.4915 0.2207 H 0 0 -1.9747 -5.9394 -1.4157 H 0 0 -2.7867 -5.2428 -0.0098 H 0 0 2.0033 4.7556 3.2671 H 0 0 3.2646 4.1973 2.1680 H 0 0 2.8624 3.2612 3.6257 H 0 0 -0.5533 6.4146 2.1755 H 0 0 -2.8019 3.7871 1.4270 H 0 0 -3.5988 3.1470 0.0100 H 0 0 -2.3800 6.3469 -0.8665 H 0 0 -5.4827 -0.5153 -0.4359 H 0 0 -4.1221 -0.6492 -1.5388 H 0 0 -5.6262 1.9878 -1.0301 H 0 0 -6.1872 0.8097 -2.2039 H 0 0 -3.4422 1.2171 -4.3547 H 0 0 -4.0507 0.3675 3.0674 H 0 0 -2.3144 0.4995 2.7492 H 0 0 -2.9892 -1.0220 3.3340 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 62 > 4.39735 > 127.98956 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6502 3.4489 1.8414 C 0 0 -0.0633 2.4479 1.0251 C 0 0 0.9141 1.5074 0.7603 N 0 0 2.1632 1.8718 1.2106 C 0 0 1.9582 3.1245 1.9414 C 0 0 3.3527 1.2738 1.0433 C 0 0 3.4798 -0.0037 0.3142 C 0 0 2.5602 -0.9178 0.2392 N 0 0 3.1035 -1.9379 -0.5044 C 0 0 4.4578 -1.5498 -0.8686 C 0 0 4.7477 -0.3423 -0.3594 C 0 0 2.4879 -3.0881 -0.8297 C 0 0 1.1603 -3.4535 -0.4530 C 0 0 0.3294 -2.5273 0.1372 N 0 0 -0.9294 -3.0303 0.3331 C 0 0 -0.9098 -4.3536 -0.0833 C 0 0 0.4155 -4.6203 -0.5682 C 0 0 -1.9371 -2.2244 0.9228 C 0 0 -2.0866 -0.8984 0.7564 C 0 0 -1.3806 0.0098 -0.0016 N 0 0 -2.0298 1.3046 -0.1914 C 0 0 3 0 0 0 -3.4884 0.9553 0.2717 C 0 0 2 0 0 0 -3.2950 -0.1745 1.3212 C 0 0 2 0 0 0 -1.3440 2.4679 0.5687 C 0 0 5.9661 0.5018 -0.4708 C 0 0 6.9102 0.2987 0.7050 C 0 0 5.3557 -2.4184 -1.6840 C 0 0 0.8499 -5.8762 -1.1016 C 0 0 2.0524 -6.4413 -0.9361 C 0 0 -2.0430 -5.3212 -0.0391 C 0 0 3.0437 3.7999 2.7113 C 0 0 0.0913 4.5456 2.6358 C 0 0 0.3951 5.7214 2.5188 O 0 0 -0.7845 4.0520 3.5413 O 0 0 -2.2185 3.7137 0.6845 C 0 0 -2.6708 4.2092 -0.6719 C 0 0 -3.8914 4.7952 -0.5771 O 0 0 -2.0247 4.1547 -1.7081 O 0 0 -4.3550 0.4383 -0.9071 C 0 0 -4.7588 1.5420 -1.8805 C 0 0 -5.6862 1.0028 -2.9355 C 0 0 -4.9970 0.3465 -3.9009 O 0 0 -6.9027 1.1226 -2.9233 O 0 0 -4.1776 -0.8252 1.3512 H 0 0 -3.0381 0.3530 2.7321 C 0 0 -4.0255 1.7949 0.7191 H 0 0 0.7650 0.7059 0.1686 H 0 0 4.2624 1.7104 1.4396 H 0 0 3.0322 -3.8113 -1.4304 H 0 0 0.6075 -1.5871 0.3798 H 0 0 -2.6884 -2.7493 1.5091 H 0 0 -0.6824 -0.3177 -0.6570 H 0 0 -2.0046 1.5462 -1.2585 H 0 0 5.6892 1.5594 -0.5452 H 0 0 6.5014 0.2738 -1.3996 H 0 0 7.2507 -0.7408 0.7632 H 0 0 6.4309 0.5524 1.6560 H 0 0 7.7933 0.9359 0.5931 H 0 0 5.5020 -3.3881 -1.1963 H 0 0 6.3464 -1.9756 -1.8226 H 0 0 4.9292 -2.5881 -2.6781 H 0 0 0.1127 -6.4517 -1.6580 H 0 0 2.2606 -7.4134 -1.3715 H 0 0 2.8427 -5.9757 -0.3583 H 0 0 -2.9390 -4.8856 0.4126 H 0 0 -1.7683 -6.2033 0.5485 H 0 0 -2.3048 -5.6454 -1.0515 H 0 0 3.4870 3.1114 3.4388 H 0 0 2.6861 4.6692 3.2699 H 0 0 3.8323 4.1481 2.0360 H 0 0 -1.1693 4.7594 4.1014 H 0 0 -1.7069 4.5744 1.1104 H 0 0 -3.0770 3.5149 1.3318 H 0 0 -4.1949 5.1464 -1.4413 H 0 0 -5.2699 -0.0161 -0.5039 H 0 0 -3.8360 -0.3607 -1.4516 H 0 0 -3.8963 1.9956 -2.3780 H 0 0 -5.2825 2.3488 -1.3554 H 0 0 -5.5918 -0.0174 -4.5908 H 0 0 -3.8721 0.9797 3.0649 H 0 0 -2.1213 0.9448 2.8043 H 0 0 -2.9433 -0.4787 3.4391 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 63 > 4.41065 > 128.00286 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5251 3.0947 2.2707 C 0 0 -0.2014 2.2156 1.3450 C 0 0 0.8072 1.5013 0.7288 N 0 0 2.0566 1.7715 1.2261 C 0 0 1.8543 2.8512 2.1943 C 0 0 3.2231 1.1833 0.9249 C 0 0 3.2447 -0.0017 0.0380 C 0 0 2.3527 -0.9509 0.0374 N 0 0 2.8012 -1.8792 -0.8737 C 0 0 4.0510 -1.3887 -1.4345 C 0 0 4.3745 -0.2060 -0.8875 C 0 0 2.2070 -3.0537 -1.1486 C 0 0 1.0132 -3.4831 -0.5083 C 0 0 -0.0939 -2.6721 -0.5910 N 0 0 -1.1610 -3.2193 0.0820 C 0 0 -0.7594 -4.4682 0.5361 C 0 0 0.6213 -4.6296 0.1650 C 0 0 -2.4031 -2.5282 0.1302 C 0 0 -2.5329 -1.1919 0.1996 C 0 0 -1.5690 -0.2260 0.2719 N 0 0 -1.9898 1.1347 -0.0142 C 0 0 3 0 0 0 -3.5058 0.9344 -0.3600 C 0 0 2 0 0 0 -3.8727 -0.4891 0.1685 C 0 0 2 0 0 0 -1.5324 2.0757 1.1104 C 0 0 5.5401 0.6933 -1.0942 C 0 0 5.1911 1.8924 -1.9633 C 0 0 4.8138 -2.1418 -2.4720 C 0 0 1.4162 -5.7870 0.4495 C 0 0 2.7505 -5.8583 0.5349 C 0 0 -1.5972 -5.4503 1.2818 C 0 0 2.9779 3.5231 2.9066 C 0 0 -0.0178 4.1716 3.0965 C 0 0 -0.4273 5.2382 2.6697 O 0 0 -0.0038 3.7998 4.3963 O 0 0 -2.5974 2.8371 1.8628 C 0 0 -3.0177 4.0739 1.1023 C 0 0 -4.0982 4.6395 1.7000 O 0 0 -2.4780 4.5355 0.1080 O 0 0 -3.7434 0.9985 -1.8891 C 0 0 -3.5977 2.4119 -2.4478 C 0 0 -3.8755 2.4208 -3.9259 C 0 0 -5.1930 2.6189 -4.1743 O 0 0 -3.0332 2.2450 -4.7945 O 0 0 -4.5692 -0.9926 -0.5128 H 0 0 -4.4986 -0.4490 1.5621 C 0 0 -4.1565 1.6901 0.0882 H 0 0 0.6526 0.8298 -0.0068 H 0 0 4.1617 1.5052 1.3605 H 0 0 2.6700 -3.7529 -1.8392 H 0 0 -0.1148 -1.7866 -1.0787 H 0 0 -3.3041 -3.1369 0.1147 H 0 0 -0.6044 -0.4758 0.4357 H 0 0 -1.4661 1.4637 -0.9206 H 0 0 6.3665 0.1481 -1.5633 H 0 0 5.9274 1.0374 -0.1290 H 0 0 4.4103 2.5092 -1.5061 H 0 0 4.8394 1.5752 -2.9510 H 0 0 6.0749 2.5224 -2.1074 H 0 0 5.6989 -1.5979 -2.8143 H 0 0 4.1894 -2.3263 -3.3530 H 0 0 5.1521 -3.1055 -2.0770 H 0 0 0.8747 -6.7104 0.6465 H 0 0 3.2269 -6.8045 0.7718 H 0 0 3.3994 -5.0023 0.3957 H 0 0 -1.0741 -5.8020 2.1771 H 0 0 -1.8210 -6.3144 0.6480 H 0 0 -2.5464 -5.0132 1.6070 H 0 0 3.5136 2.8087 3.5403 H 0 0 2.6340 4.3385 3.5496 H 0 0 3.6862 3.9514 2.1897 H 0 0 -0.3660 4.4987 4.9816 H 0 0 -2.2620 3.1380 2.8571 H 0 0 -3.4708 2.2056 2.0393 H 0 0 -4.3890 5.4503 1.2307 H 0 0 -4.7587 0.6432 -2.1093 H 0 0 -3.0618 0.3166 -2.4141 H 0 0 -2.5891 2.8107 -2.2990 H 0 0 -4.2833 3.1077 -1.9502 H 0 0 -5.3880 2.6143 -5.1356 H 0 0 -5.3983 0.1749 1.5635 H 0 0 -3.8081 -0.0556 2.3149 H 0 0 -4.7900 -1.4556 1.8822 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 64 > 4.43249 > 128.0247 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2200 3.1602 2.0890 C 0 0 -0.8111 1.9744 1.4448 C 0 0 0.2918 1.3201 0.9187 N 0 0 1.4859 1.9488 1.1973 C 0 0 1.1201 3.1612 1.9352 C 0 0 2.7559 1.6130 0.9261 C 0 0 3.1695 0.3561 0.2682 C 0 0 2.4071 -0.6660 0.0169 N 0 0 3.2352 -1.6161 -0.5385 C 0 0 4.5768 -1.0649 -0.6075 C 0 0 4.5892 0.1801 -0.1100 C 0 0 2.8718 -2.8486 -0.9292 C 0 0 1.5454 -3.3517 -0.8551 C 0 0 0.4974 -2.4939 -1.0975 N 0 0 -0.6907 -3.1733 -1.1158 C 0 0 -0.4207 -4.5064 -0.8527 C 0 0 0.9986 -4.6137 -0.6692 C 0 0 -1.8677 -2.4794 -1.4720 C 0 0 -2.2925 -1.3486 -0.8861 C 0 0 -1.7710 -0.6172 0.1631 N 0 0 -2.6879 0.3998 0.6457 C 0 0 3 0 0 0 -3.5046 0.7104 -0.6500 C 0 0 2 0 0 0 -3.5923 -0.6844 -1.3302 C 0 0 2 0 0 0 -2.1167 1.6089 1.3840 C 0 0 5.6982 1.1645 0.0029 C 0 0 6.3710 1.1128 1.3666 C 0 0 5.7373 -1.8249 -1.1571 C 0 0 1.6994 -5.8327 -0.3945 C 0 0 2.8605 -5.9666 0.2589 C 0 0 -1.4149 -5.6141 -0.7899 C 0 0 2.1111 4.1778 2.3985 C 0 0 -0.8762 4.2813 2.7562 C 0 0 -1.2968 5.2768 2.1902 O 0 0 -0.9181 4.0580 4.0884 O 0 0 -3.2452 2.3781 2.0627 C 0 0 -3.6940 1.6728 3.3206 C 0 0 -2.7120 1.6299 4.2529 O 0 0 -4.8105 1.2013 3.4878 O 0 0 -2.8266 1.7620 -1.5616 C 0 0 -3.6950 2.1545 -2.7609 C 0 0 -3.0636 3.2603 -3.5713 C 0 0 -3.8992 3.6382 -4.5729 O 0 0 -1.9629 3.7559 -3.3834 O 0 0 -3.6264 -0.6036 -2.4211 H 0 0 -4.8233 -1.4625 -0.8578 C 0 0 -4.5036 1.0788 -0.3860 H 0 0 0.2344 0.4589 0.3980 H 0 0 3.5599 2.2688 1.2424 H 0 0 3.6240 -3.5302 -1.3167 H 0 0 0.5973 -1.5070 -1.2968 H 0 0 -2.4802 -2.9291 -2.2500 H 0 0 -1.0498 -1.0231 0.7465 H 0 0 -3.3507 -0.1197 1.3514 H 0 0 5.3313 2.1776 -0.1950 H 0 0 6.4523 0.9761 -0.7698 H 0 0 6.8029 0.1241 1.5556 H 0 0 5.6657 1.3352 2.1739 H 0 0 7.1808 1.8480 1.4150 H 0 0 5.8875 -2.7556 -0.5992 H 0 0 6.6719 -1.2599 -1.0941 H 0 0 5.5723 -2.0711 -2.2113 H 0 0 1.2201 -6.7541 -0.7204 H 0 0 3.2818 -6.9542 0.4184 H 0 0 3.4083 -5.1245 0.6648 H 0 0 -2.4419 -5.2357 -0.7668 H 0 0 -1.2642 -6.2164 0.1118 H 0 0 -1.3113 -6.2638 -1.6647 H 0 0 2.8225 3.7298 3.1004 H 0 0 1.6381 5.0204 2.9114 H 0 0 2.6676 4.5878 1.5491 H 0 0 -1.3460 4.7972 4.5707 H 0 0 -4.1093 2.4521 1.3925 H 0 0 -3.0242 3.4119 2.3117 H 0 0 -3.0034 1.1734 5.0710 H 0 0 -1.8524 1.3996 -1.9135 H 0 0 -2.6263 2.6731 -0.9853 H 0 0 -4.6700 2.5073 -2.4063 H 0 0 -3.8451 1.3018 -3.4292 H 0 0 -3.5115 4.3526 -5.1221 H 0 0 -5.7393 -0.9209 -1.1170 H 0 0 -4.8221 -1.6231 0.2255 H 0 0 -4.8728 -2.4459 -1.3380 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 65 > 4.48013 > 128.07234 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2022 2.9070 2.6073 C 0 0 -0.7569 1.8249 1.7765 C 0 0 0.3690 1.2330 1.2302 N 0 0 1.5470 1.8069 1.6544 C 0 0 1.1449 2.9103 2.5322 C 0 0 2.8272 1.4942 1.4052 C 0 0 3.2619 0.3227 0.6147 C 0 0 2.5090 -0.6614 0.2216 N 0 0 3.3580 -1.5490 -0.4018 C 0 0 4.7002 -0.9941 -0.3665 C 0 0 4.6939 0.1877 0.2666 C 0 0 3.0137 -2.7380 -0.9228 C 0 0 1.6879 -3.2493 -0.9475 C 0 0 0.6365 -2.3879 -1.1460 N 0 0 -0.5414 -3.0804 -1.2355 C 0 0 -0.2616 -4.4284 -1.0643 C 0 0 1.1606 -4.5331 -0.8991 C 0 0 -1.7226 -2.3758 -1.5587 C 0 0 -2.1621 -1.2872 -0.9083 C 0 0 -1.6626 -0.6236 0.1962 N 0 0 -2.5879 0.3750 0.7006 C 0 0 3 0 0 0 -3.3223 0.7907 -0.6119 C 0 0 2 0 0 0 -3.4417 -0.5764 -1.3483 C 0 0 2 0 0 0 -2.0588 1.4967 1.5864 C 0 0 5.7939 1.1557 0.5236 C 0 0 6.4204 0.9595 1.8963 C 0 0 5.8791 -1.6874 -0.9636 C 0 0 1.9689 -5.7003 -0.7090 C 0 0 1.7180 -6.9348 -1.1614 C 0 0 -1.2695 -5.5254 -1.0675 C 0 0 2.1124 3.8277 3.2041 C 0 0 -0.8994 3.9009 3.4216 C 0 0 -1.2326 3.7397 4.5839 O 0 0 -1.0751 5.0341 2.7058 O 0 0 -3.2064 2.1730 2.3334 C 0 0 -3.6735 3.4625 1.6954 C 0 0 -4.7914 3.9078 2.3271 O 0 0 -3.1452 4.0569 0.7694 O 0 0 -2.5282 1.8074 -1.4782 C 0 0 -3.4298 2.6602 -2.3734 C 0 0 -4.0591 1.8936 -3.5033 C 0 0 -3.1453 1.5860 -4.4559 O 0 0 -5.2402 1.5829 -3.5617 O 0 0 -3.4501 -0.4487 -2.4352 H 0 0 -4.7015 -1.3414 -0.9381 C 0 0 -4.3073 1.2075 -0.3692 H 0 0 0.3365 0.4537 0.5916 H 0 0 3.6181 2.0918 1.8453 H 0 0 3.7834 -3.3825 -1.3397 H 0 0 0.7255 -1.3868 -1.2608 H 0 0 -2.3165 -2.7721 -2.3791 H 0 0 -0.9605 -1.0673 0.7753 H 0 0 -3.2942 -0.1915 1.3250 H 0 0 5.4277 2.1835 0.4235 H 0 0 6.5747 1.0530 -0.2387 H 0 0 6.8514 -0.0427 1.9939 H 0 0 5.6874 1.0927 2.6983 H 0 0 7.2236 1.6872 2.0507 H 0 0 6.8079 -1.1280 -0.8187 H 0 0 5.7419 -1.8225 -2.0415 H 0 0 6.0222 -2.6710 -0.5036 H 0 0 2.9030 -5.5681 -0.1654 H 0 0 2.4201 -7.7380 -0.9618 H 0 0 0.8407 -7.1804 -1.7469 H 0 0 -1.0485 -6.2634 -0.2903 H 0 0 -1.2830 -6.0270 -2.0401 H 0 0 -2.2770 -5.1441 -0.8715 H 0 0 2.7838 3.2657 3.8618 H 0 0 1.6147 4.5827 3.8200 H 0 0 2.7154 4.3610 2.4617 H 0 0 -1.5271 5.7307 3.2277 H 0 0 -2.9416 2.3570 3.3767 H 0 0 -4.0731 1.5009 2.3741 H 0 0 -5.1144 4.7504 1.9427 H 0 0 -1.7742 1.2948 -2.0883 H 0 0 -1.9723 2.5004 -0.8416 H 0 0 -2.8529 3.4844 -2.8105 H 0 0 -4.2287 3.1281 -1.7866 H 0 0 -3.5459 1.0822 -5.1960 H 0 0 -5.5970 -0.7621 -1.1869 H 0 0 -4.7280 -1.5590 0.1345 H 0 0 -4.7662 -2.2969 -1.4699 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 66 > 4.55322000000001 > 128.14543 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4305 3.3215 1.9294 C 0 0 -0.9919 2.1066 1.3116 C 0 0 0.1288 1.4505 0.8348 N 0 0 1.3036 2.1292 1.0696 C 0 0 0.9102 3.3468 1.7826 C 0 0 2.5736 1.8335 0.7578 C 0 0 2.9946 0.5932 0.0720 C 0 0 2.2501 -0.4455 -0.1675 N 0 0 3.0798 -1.3607 -0.7754 C 0 0 4.4018 -0.7690 -0.8911 C 0 0 4.4020 0.4650 -0.3674 C 0 0 2.7406 -2.5980 -1.1711 C 0 0 1.4403 -3.1578 -1.0489 C 0 0 0.3347 -2.3596 -1.2218 N 0 0 -0.8102 -3.1094 -1.1603 C 0 0 -0.4489 -4.4266 -0.9130 C 0 0 0.9840 -4.4557 -0.8617 C 0 0 -2.0579 -2.4994 -1.4236 C 0 0 -2.4992 -1.3659 -0.8557 C 0 0 -1.9206 -0.5346 0.0846 N 0 0 -2.8454 0.4526 0.6091 C 0 0 3 0 0 0 -3.8432 0.6002 -0.5816 C 0 0 2 0 0 0 -3.8924 -0.8316 -1.1762 C 0 0 2 0 0 0 -2.2929 1.7294 1.2345 C 0 0 5.4852 1.4811 -0.2817 C 0 0 6.1954 1.4491 1.0637 C 0 0 5.5572 -1.4825 -1.5105 C 0 0 1.8613 -5.5687 -0.6537 C 0 0 1.6405 -6.8420 -1.0027 C 0 0 -1.3961 -5.5648 -0.7458 C 0 0 1.8792 4.3840 2.2450 C 0 0 -1.1126 4.4096 2.6265 C 0 0 -1.5132 5.4329 2.0968 O 0 0 -1.1910 4.1250 3.9456 O 0 0 -3.4223 2.5523 1.8498 C 0 0 -3.5932 2.2362 3.3191 C 0 0 -4.5119 3.0732 3.8675 O 0 0 -3.0194 1.3588 3.9468 O 0 0 -3.5395 1.7001 -1.6329 C 0 0 -2.4500 1.4664 -2.6816 C 0 0 -1.0505 1.7628 -2.2237 C 0 0 -0.9092 3.0648 -1.8751 O 0 0 -0.1363 0.9506 -2.2161 O 0 0 -4.0818 -0.8094 -2.2549 H 0 0 -4.9843 -1.6789 -0.5137 C 0 0 -4.8313 0.8529 -0.1732 H 0 0 0.0940 0.5880 0.3151 H 0 0 3.3652 2.5211 1.0347 H 0 0 3.5015 -3.2492 -1.5936 H 0 0 0.3640 -1.3674 -1.4167 H 0 0 -2.7217 -3.0334 -2.1001 H 0 0 -1.1256 -0.8697 0.6146 H 0 0 -3.3819 -0.0579 1.4233 H 0 0 5.0832 2.4832 -0.4684 H 0 0 6.2242 1.3165 -1.0741 H 0 0 6.6610 0.4735 1.2410 H 0 0 5.5062 1.6510 1.8899 H 0 0 6.9842 2.2078 1.0909 H 0 0 5.7626 -2.4182 -0.9797 H 0 0 6.4763 -0.8902 -1.4814 H 0 0 5.3492 -1.7146 -2.5602 H 0 0 2.8240 -5.3566 -0.1913 H 0 0 2.3938 -7.5972 -0.8025 H 0 0 0.7367 -7.1665 -1.5037 H 0 0 -1.0681 -6.2340 0.0557 H 0 0 -1.4726 -6.1359 -1.6762 H 0 0 -2.3995 -5.2154 -0.4811 H 0 0 2.6025 3.9511 2.9441 H 0 0 1.3885 5.2151 2.7603 H 0 0 2.4243 4.8073 1.3948 H 0 0 -1.6313 4.8421 4.4496 H 0 0 -4.3788 2.3373 1.3636 H 0 0 -3.2647 3.6219 1.7068 H 0 0 -4.6489 2.8878 4.8210 H 0 0 -3.3784 2.6584 -1.1266 H 0 0 -4.4729 1.8308 -2.1994 H 0 0 -2.6350 2.1278 -3.5386 H 0 0 -2.4761 0.4536 -3.0920 H 0 0 0.0085 3.2704 -1.5960 H 0 0 -5.9697 -1.2311 -0.6813 H 0 0 -4.8365 -1.7730 0.5675 H 0 0 -5.0052 -2.6897 -0.9352 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 67 > 4.58514 > 128.17735 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6385 3.3604 1.6725 C 0 0 -0.0305 2.3571 0.8307 C 0 0 1.0100 1.5497 0.4098 N 0 0 2.2337 1.9309 0.9054 C 0 0 1.9710 3.1359 1.6955 C 0 0 3.4339 1.3501 0.7648 C 0 0 3.5753 0.0313 0.1122 C 0 0 2.6705 -0.9041 0.1142 N 0 0 3.2614 -1.9892 -0.4897 C 0 0 4.6074 -1.6069 -0.8859 C 0 0 4.8535 -0.3373 -0.5271 C 0 0 2.7045 -3.2046 -0.6222 C 0 0 1.3947 -3.5167 -0.1659 C 0 0 0.3531 -2.6907 -0.5128 N 0 0 -0.8375 -3.1920 -0.0463 C 0 0 -0.5623 -4.3689 0.6375 C 0 0 0.8543 -4.5842 0.5358 C 0 0 -2.0489 -2.5523 -0.4125 C 0 0 -2.2554 -1.2239 -0.4000 C 0 0 -1.4373 -0.2119 0.0301 N 0 0 -1.7816 1.1080 -0.4638 C 0 0 3 0 0 0 -3.2973 0.9295 -0.7973 C 0 0 2 0 0 0 -3.5109 -0.6036 -0.9910 C 0 0 2 0 0 0 -1.3430 2.2158 0.5090 C 0 0 6.0661 0.5102 -0.6754 C 0 0 5.9199 1.5269 -1.7979 C 0 0 5.5316 -2.5412 -1.5921 C 0 0 1.6482 -5.6633 1.0413 C 0 0 1.2603 -6.9326 1.2146 C 0 0 -1.5726 -5.2264 1.3185 C 0 0 3.0364 3.8916 2.4151 C 0 0 0.0485 4.4599 2.4322 C 0 0 0.0590 5.6296 2.0859 O 0 0 -0.4758 3.9865 3.5842 O 0 0 -2.4207 3.1557 1.0091 C 0 0 -3.0692 2.6136 2.2633 C 0 0 -4.0295 3.4720 2.6951 O 0 0 -2.7977 1.5650 2.8288 O 0 0 -3.6826 1.7460 -2.0478 C 0 0 -5.1764 1.7191 -2.3505 C 0 0 -5.4996 2.6617 -3.4772 C 0 0 -5.7855 3.9014 -3.0096 O 0 0 -5.4799 2.3644 -4.6629 O 0 0 -3.5594 -0.8484 -2.0598 H 0 0 -4.7880 -1.0828 -0.2955 C 0 0 -3.9187 1.2550 0.0445 H 0 0 0.8928 0.7607 -0.2072 H 0 0 4.3261 1.7843 1.2008 H 0 0 3.2807 -4.0232 -1.0450 H 0 0 0.4455 -1.8542 -1.0742 H 0 0 -2.8411 -3.2036 -0.7741 H 0 0 -0.5411 -0.4239 0.4484 H 0 0 -1.2387 1.2676 -1.4065 H 0 0 6.9457 -0.1108 -0.8775 H 0 0 6.2843 1.0266 0.2660 H 0 0 5.0880 2.2142 -1.6147 H 0 0 5.7472 1.0319 -2.7595 H 0 0 6.8332 2.1238 -1.8863 H 0 0 5.7732 -3.3997 -0.9565 H 0 0 6.4746 -2.0623 -1.8699 H 0 0 5.0751 -2.9099 -2.5170 H 0 0 2.6869 -5.4401 1.2790 H 0 0 1.9640 -7.6675 1.5926 H 0 0 0.2634 -7.2807 0.9737 H 0 0 -1.1836 -5.6152 2.2647 H 0 0 -1.8522 -6.0682 0.6774 H 0 0 -2.4823 -4.6636 1.5528 H 0 0 3.5408 3.2481 3.1435 H 0 0 2.6401 4.7528 2.9615 H 0 0 3.7825 4.2694 1.7083 H 0 0 -0.8720 4.7021 4.1256 H 0 0 -3.1911 3.3182 0.2523 H 0 0 -2.0305 4.1520 1.2186 H 0 0 -4.4700 3.1458 3.5087 H 0 0 -3.1311 1.3736 -2.9215 H 0 0 -3.3615 2.7871 -1.9201 H 0 0 -5.7685 1.9969 -1.4710 H 0 0 -5.5072 0.7195 -2.6520 H 0 0 -5.9834 4.5286 -3.7373 H 0 0 -5.6662 -0.5416 -0.6589 H 0 0 -4.7318 -0.9374 0.7894 H 0 0 -4.9630 -2.1479 -0.4801 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 68 > 4.60271 > 128.19492 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7435 3.4646 1.5886 C 0 0 0.0195 2.4568 0.7986 C 0 0 1.0272 1.6323 0.3350 N 0 0 2.2817 2.0155 0.7461 C 0 0 2.0736 3.2307 1.5368 C 0 0 3.4678 1.4298 0.5300 C 0 0 3.5572 0.1072 -0.1240 C 0 0 2.6539 -0.8267 -0.0517 N 0 0 3.1898 -1.9095 -0.7085 C 0 0 4.4978 -1.5263 -1.2153 C 0 0 4.7817 -0.2647 -0.8566 C 0 0 2.6168 -3.1201 -0.8070 C 0 0 1.3460 -3.4276 -0.2484 C 0 0 0.2837 -2.5976 -0.5120 N 0 0 -0.8686 -3.0932 0.0468 C 0 0 -0.5453 -4.2719 0.7066 C 0 0 0.8582 -4.4934 0.4936 C 0 0 -2.1035 -2.4489 -0.2212 C 0 0 -2.3009 -1.1191 -0.2167 C 0 0 -1.4439 -0.1043 0.1177 N 0 0 -1.8162 1.2074 -0.3786 C 0 0 3 0 0 0 -3.3532 1.0320 -0.6048 C 0 0 2 0 0 0 -3.6006 -0.5048 -0.7051 C 0 0 2 0 0 0 -1.3087 2.3314 0.5414 C 0 0 5.9563 0.5984 -1.1474 C 0 0 7.0135 0.5110 -0.0569 C 0 0 5.3604 -2.4501 -2.0071 C 0 0 1.6856 -5.5753 0.9348 C 0 0 1.3061 -6.8416 1.1452 C 0 0 -1.5024 -5.1249 1.4656 C 0 0 3.1845 3.9828 2.1890 C 0 0 0.2049 4.5653 2.3843 C 0 0 0.2264 5.7395 2.0550 O 0 0 -0.2820 4.0854 3.5504 O 0 0 -2.3413 3.3136 1.0545 C 0 0 -2.9523 2.8282 2.3497 C 0 0 -3.8738 3.7245 2.7886 O 0 0 -2.6832 1.7921 2.9386 O 0 0 -3.8096 1.7862 -1.8703 C 0 0 -5.3203 1.7613 -2.0778 C 0 0 -5.7071 2.6227 -3.2494 C 0 0 -5.4881 1.9776 -4.4216 O 0 0 -6.1453 3.7607 -3.1649 O 0 0 -3.7627 -0.7978 -1.7499 H 0 0 -4.8051 -0.9316 0.1384 C 0 0 -3.9174 1.4114 0.2538 H 0 0 0.8706 0.8440 -0.2739 H 0 0 4.3905 1.8655 0.8958 H 0 0 3.1499 -3.9377 -1.2847 H 0 0 0.3360 -1.7612 -1.0784 H 0 0 -2.9300 -3.1000 -0.4959 H 0 0 -0.5187 -0.3152 0.4675 H 0 0 -1.3362 1.3466 -1.3579 H 0 0 5.6395 1.6401 -1.2727 H 0 0 6.4077 0.3122 -2.1043 H 0 0 7.3984 -0.5099 0.0384 H 0 0 6.6164 0.8159 0.9166 H 0 0 7.8565 1.1671 -0.2966 H 0 0 5.5919 -3.3525 -1.4314 H 0 0 6.3142 -1.9909 -2.2834 H 0 0 4.8579 -2.7466 -2.9337 H 0 0 2.7422 -5.3577 1.0839 H 0 0 2.0341 -7.5797 1.4655 H 0 0 0.2904 -7.1844 0.9904 H 0 0 -1.0441 -5.5088 2.3823 H 0 0 -1.8294 -5.9697 0.8516 H 0 0 -2.3919 -4.5600 1.7638 H 0 0 3.7385 3.3365 2.8779 H 0 0 2.8255 4.8395 2.7671 H 0 0 3.8806 4.3666 1.4358 H 0 0 -0.6404 4.7994 4.1197 H 0 0 -3.1355 3.4717 0.3211 H 0 0 -1.9170 4.3054 1.2154 H 0 0 -4.2912 3.4358 3.6282 H 0 0 -3.3143 1.3617 -2.7535 H 0 0 -3.4758 2.8297 -1.8176 H 0 0 -5.8415 2.1427 -1.1922 H 0 0 -5.6943 0.7476 -2.2553 H 0 0 -5.7251 2.5326 -5.1948 H 0 0 -5.7093 -0.3944 -0.1626 H 0 0 -4.6383 -0.7349 1.2038 H 0 0 -5.0082 -2.0017 0.0253 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 69 > 4.61999 > 128.2122 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4557 3.2552 2.0257 C 0 0 -1.0141 2.0536 1.3800 C 0 0 0.1088 1.4075 0.8944 N 0 0 1.2823 2.0796 1.1523 C 0 0 0.8855 3.2839 1.8852 C 0 0 2.5546 1.7886 0.8464 C 0 0 2.9812 0.5625 0.1392 C 0 0 2.2304 -0.4553 -0.1623 N 0 0 3.0674 -1.3615 -0.7735 C 0 0 4.4011 -0.7857 -0.8245 C 0 0 4.4014 0.4274 -0.2543 C 0 0 2.7278 -2.5812 -1.2199 C 0 0 1.4235 -3.1414 -1.1488 C 0 0 0.3202 -2.3306 -1.2738 N 0 0 -0.8273 -3.0799 -1.2735 C 0 0 -0.4693 -4.4127 -1.1207 C 0 0 0.9613 -4.4451 -1.0232 C 0 0 -2.0711 -2.4527 -1.5151 C 0 0 -2.5135 -1.3419 -0.9053 C 0 0 -1.9407 -0.5458 0.0677 N 0 0 -2.8669 0.4258 0.6185 C 0 0 3 0 0 0 -3.8558 0.6181 -0.5733 C 0 0 2 0 0 0 -3.9028 -0.7918 -1.2190 C 0 0 2 0 0 0 -2.3148 1.6792 1.2881 C 0 0 5.4974 1.4192 -0.0832 C 0 0 6.1335 1.3350 1.2969 C 0 0 5.5679 -1.4964 -1.4256 C 0 0 1.8298 -5.5745 -0.8698 C 0 0 1.5551 -6.7167 -0.2283 C 0 0 -1.4109 -5.5683 -1.1029 C 0 0 1.8517 4.3170 2.3627 C 0 0 -1.1420 4.3399 2.7239 C 0 0 -1.5494 5.3606 2.1944 O 0 0 -1.2144 4.0564 4.0437 O 0 0 -3.4441 2.4789 1.9324 C 0 0 -3.5903 2.1332 3.3981 C 0 0 -4.4966 2.9616 3.9792 O 0 0 -3.0092 1.2411 3.9977 O 0 0 -3.5424 1.7484 -1.5894 C 0 0 -2.4114 1.5557 -2.6024 C 0 0 -1.0743 2.0405 -2.1166 C 0 0 -0.1281 1.0793 -2.2522 O 0 0 -0.8505 3.1634 -1.6875 O 0 0 -4.0797 -0.7282 -2.2987 H 0 0 -5.0033 -1.6601 -0.5993 C 0 0 -4.8470 0.8597 -0.1655 H 0 0 0.0773 0.5527 0.3626 H 0 0 3.3430 2.4709 1.1440 H 0 0 3.4983 -3.2209 -1.6420 H 0 0 0.3532 -1.3281 -1.4055 H 0 0 -2.7328 -2.9515 -2.2198 H 0 0 -1.1511 -0.9014 0.5923 H 0 0 -3.4108 -0.1097 1.4115 H 0 0 5.1247 2.4340 -0.2621 H 0 0 6.2749 1.2616 -0.8392 H 0 0 6.5673 0.3443 1.4715 H 0 0 5.4057 1.5308 2.0909 H 0 0 6.9361 2.0743 1.3870 H 0 0 5.7387 -2.4534 -0.9212 H 0 0 6.4946 -0.9212 -1.3426 H 0 0 5.3952 -1.6885 -2.4896 H 0 0 2.8299 -5.4919 -1.2910 H 0 0 2.3058 -7.4983 -0.1694 H 0 0 0.6079 -6.9027 0.2627 H 0 0 -2.3913 -5.2995 -1.5083 H 0 0 -1.5604 -5.9198 -0.0773 H 0 0 -1.0268 -6.3946 -1.7094 H 0 0 2.5758 3.8770 3.0565 H 0 0 1.3582 5.1403 2.8878 H 0 0 2.3966 4.7532 1.5188 H 0 0 -1.6544 4.7735 4.5481 H 0 0 -4.4053 2.2612 1.4568 H 0 0 -3.2998 3.5523 1.8059 H 0 0 -4.6153 2.7590 4.9317 H 0 0 -3.4175 2.6982 -1.0565 H 0 0 -4.4596 1.8722 -2.1834 H 0 0 -2.6293 2.1553 -3.4960 H 0 0 -2.3361 0.5257 -2.9588 H 0 0 0.7530 1.3882 -1.9518 H 0 0 -5.9864 -1.2050 -0.7607 H 0 0 -4.8666 -1.7943 0.4791 H 0 0 -5.0214 -2.6551 -1.0576 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 70 > 4.64176000000001 > 128.23397 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2220 3.1697 1.8833 C 0 0 -0.7589 1.9588 1.2405 C 0 0 0.3783 1.2785 0.8427 N 0 0 1.5465 1.9014 1.2233 C 0 0 1.1265 3.1479 1.8713 C 0 0 2.8306 1.5351 1.0983 C 0 0 3.2830 0.2490 0.5246 C 0 0 2.5235 -0.7410 0.1604 N 0 0 3.3827 -1.7269 -0.2698 C 0 0 4.7433 -1.2337 -0.1353 C 0 0 4.7355 0.0089 0.3679 C 0 0 3.0338 -2.9442 -0.7165 C 0 0 1.6981 -3.4160 -0.8341 C 0 0 0.6893 -2.5275 -1.1321 N 0 0 -0.4949 -3.1878 -1.3300 C 0 0 -0.2630 -4.5404 -1.1378 C 0 0 1.1231 -4.6792 -0.7997 C 0 0 -1.6319 -2.4656 -1.7560 C 0 0 -2.0967 -1.3472 -1.1768 C 0 0 -1.6495 -0.6330 -0.0832 N 0 0 -2.5915 0.3827 0.3504 C 0 0 3 0 0 0 -3.3366 0.6995 -0.9881 C 0 0 2 0 0 0 -3.3716 -0.6848 -1.6893 C 0 0 2 0 0 0 -2.0583 1.5989 1.0972 C 0 0 5.8550 0.9429 0.6637 C 0 0 6.2520 0.9149 2.1329 C 0 0 5.9378 -2.0469 -0.5090 C 0 0 1.7797 -5.9232 -0.5312 C 0 0 2.8149 -6.1224 0.2943 C 0 0 -1.2618 -5.6378 -1.2700 C 0 0 2.0804 4.1795 2.3766 C 0 0 -0.9356 4.3382 2.3941 C 0 0 -1.1490 4.5659 3.5731 O 0 0 -1.2696 5.1487 1.3641 O 0 0 -3.2160 2.3948 1.6945 C 0 0 -3.3500 2.2371 3.1933 C 0 0 -2.9793 1.0100 3.6301 O 0 0 -3.8093 3.1013 3.9290 O 0 0 -2.6203 1.7712 -1.8508 C 0 0 -3.3872 2.1749 -3.1114 C 0 0 -4.7239 2.7967 -2.8034 C 0 0 -4.5804 3.9966 -2.1900 O 0 0 -5.8045 2.2924 -3.0736 O 0 0 -3.3427 -0.5900 -2.7790 H 0 0 -4.6221 -1.4775 -1.2991 C 0 0 -4.3516 1.0512 -0.7682 H 0 0 0.3615 0.3929 0.3625 H 0 0 3.6086 2.1917 1.4720 H 0 0 3.8136 -3.6476 -0.9966 H 0 0 0.8170 -1.5312 -1.2500 H 0 0 -2.1947 -2.8954 -2.5818 H 0 0 -0.9700 -1.0487 0.5416 H 0 0 -3.2917 -0.1272 1.0277 H 0 0 5.5868 1.9635 0.3686 H 0 0 6.7325 0.6903 0.0580 H 0 0 6.5823 -0.0852 2.4337 H 0 0 5.4211 1.2061 2.7832 H 0 0 7.0783 1.6100 2.3129 H 0 0 5.9617 -2.9822 0.0604 H 0 0 6.8777 -1.5256 -0.3064 H 0 0 5.9209 -2.2894 -1.5768 H 0 0 1.3699 -6.8065 -1.0178 H 0 0 3.2162 -7.1218 0.4295 H 0 0 3.2738 -5.3218 0.8629 H 0 0 -2.2854 -5.2521 -1.3108 H 0 0 -1.2013 -6.3212 -0.4169 H 0 0 -1.0762 -6.2076 -2.1861 H 0 0 2.7121 3.7647 3.1693 H 0 0 1.5703 5.0532 2.7931 H 0 0 2.7253 4.5375 1.5672 H 0 0 -1.7356 5.9561 1.6696 H 0 0 -4.1764 2.0761 1.2731 H 0 0 -3.1350 3.4532 1.4395 H 0 0 -3.1037 0.9142 4.5984 H 0 0 -1.6261 1.4142 -2.1458 H 0 0 -2.4615 2.6767 -1.2549 H 0 0 -3.5496 1.3215 -3.7767 H 0 0 -2.8041 2.9016 -3.6897 H 0 0 -5.4470 4.4084 -1.9861 H 0 0 -5.5261 -0.9402 -1.6058 H 0 0 -4.6826 -1.6500 -0.2191 H 0 0 -4.6353 -2.4558 -1.7923 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 71 > 4.65071 > 128.24292 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4410 3.1131 1.9539 C 0 0 -0.2038 2.1558 1.0442 C 0 0 0.8618 1.4468 0.5249 N 0 0 2.0722 1.7925 1.0695 C 0 0 1.7805 2.9181 1.9594 C 0 0 3.2733 1.2323 0.8672 C 0 0 3.3897 -0.0065 0.0643 C 0 0 2.5264 -0.9819 0.0631 N 0 0 3.0704 -1.9565 -0.7420 C 0 0 4.3437 -1.4633 -1.2445 C 0 0 4.5907 -0.2359 -0.7602 C 0 0 2.5383 -3.1704 -0.9683 C 0 0 1.3170 -3.6009 -0.3822 C 0 0 0.1912 -2.8344 -0.5535 N 0 0 -0.8772 -3.3750 0.1224 C 0 0 -0.4528 -4.5837 0.6650 C 0 0 0.9334 -4.7351 0.3160 C 0 0 -2.1421 -2.7224 0.1050 C 0 0 -2.3251 -1.3916 0.0505 C 0 0 -1.4034 -0.3824 0.0304 N 0 0 -1.8870 0.9375 -0.3431 C 0 0 3 0 0 0 -3.3803 0.6251 -0.7151 C 0 0 2 0 0 0 -3.6937 -0.7505 -0.0428 C 0 0 2 0 0 0 -1.5149 1.9596 0.7434 C 0 0 5.7428 0.6851 -0.9441 C 0 0 5.4268 1.8088 -1.9200 C 0 0 5.2035 -2.2578 -2.1689 C 0 0 1.8396 -5.7993 0.6265 C 0 0 1.5324 -7.0910 0.7959 C 0 0 -1.2953 -5.5119 1.4715 C 0 0 2.8390 3.6736 2.6878 C 0 0 -0.1817 4.2098 2.6928 C 0 0 -0.5863 5.2457 2.1922 O 0 0 -0.2430 3.8971 4.0069 O 0 0 -2.6394 2.7447 1.3755 C 0 0 -3.0126 3.9287 0.5147 C 0 0 -4.1920 4.4547 0.9345 O 0 0 -2.3584 4.3890 -0.4092 O 0 0 -3.5518 0.4950 -2.2538 C 0 0 -3.5227 1.8355 -2.9926 C 0 0 -4.7264 2.7034 -2.7226 C 0 0 -5.8872 2.0365 -2.9293 O 0 0 -4.6712 3.8842 -2.4087 O 0 0 -4.3700 -1.3465 -0.6675 H 0 0 -4.3237 -0.5993 1.3415 C 0 0 -4.0830 1.3896 -0.3748 H 0 0 0.7751 0.7435 -0.1914 H 0 0 4.1733 1.6170 1.3326 H 0 0 3.0794 -3.9015 -1.5624 H 0 0 0.1621 -1.9785 -1.0908 H 0 0 -3.0211 -3.3619 0.1460 H 0 0 -0.4324 -0.5735 0.2286 H 0 0 -1.3579 1.2524 -1.2518 H 0 0 6.6168 0.1358 -1.3111 H 0 0 6.0464 1.1070 0.0204 H 0 0 4.6001 2.4320 -1.5639 H 0 0 5.1552 1.4127 -2.9044 H 0 0 6.3022 2.4540 -2.0464 H 0 0 5.5432 -3.1789 -1.6838 H 0 0 6.0931 -1.7063 -2.4863 H 0 0 4.6504 -2.5245 -3.0759 H 0 0 2.8951 -5.5421 0.6993 H 0 0 2.3161 -7.8103 1.0123 H 0 0 0.5224 -7.4719 0.7075 H 0 0 -0.7299 -5.9253 2.3125 H 0 0 -1.6555 -6.3358 0.8479 H 0 0 -2.1668 -5.0009 1.8931 H 0 0 3.3653 3.0186 3.3898 H 0 0 2.4318 4.5111 3.2620 H 0 0 3.5694 4.0873 1.9845 H 0 0 -0.6579 4.6127 4.5343 H 0 0 -2.3817 3.1067 2.3724 H 0 0 -3.5171 2.1132 1.5258 H 0 0 -4.4519 5.2351 0.4000 H 0 0 -4.4998 -0.0120 -2.4716 H 0 0 -2.7610 -0.1472 -2.6619 H 0 0 -3.4853 1.6616 -4.0743 H 0 0 -2.6252 2.4048 -2.7303 H 0 0 -6.6695 2.6090 -2.7792 H 0 0 -5.2419 -0.0053 1.2853 H 0 0 -3.6476 -0.1201 2.0569 H 0 0 -4.5873 -1.5804 1.7525 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 72 > 4.65718000000001 > 128.24939 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4141 2.8613 2.4847 C 0 0 -1.0000 1.7470 1.7183 C 0 0 0.0956 1.1915 1.0805 N 0 0 1.2736 1.8582 1.3363 C 0 0 0.9116 2.9464 2.2491 C 0 0 2.5274 1.6352 0.9155 C 0 0 2.9267 0.4879 0.0738 C 0 0 2.2155 -0.5749 -0.1582 N 0 0 3.0174 -1.3959 -0.9193 C 0 0 4.2817 -0.7167 -1.1416 C 0 0 4.2767 0.4772 -0.5313 C 0 0 2.6948 -2.6250 -1.3537 C 0 0 1.4383 -3.2425 -1.1141 C 0 0 0.3002 -2.4774 -1.2228 N 0 0 -0.8201 -3.2549 -1.0953 C 0 0 -0.4083 -4.5582 -0.8703 C 0 0 1.0278 -4.5442 -0.8648 C 0 0 -2.0831 -2.6605 -1.3086 C 0 0 -2.5229 -1.5657 -0.6683 C 0 0 -1.9454 -0.8057 0.3318 N 0 0 -2.8624 0.1723 0.8891 C 0 0 3 0 0 0 -3.8063 0.4327 -0.3213 C 0 0 2 0 0 0 -3.8896 -0.9671 -0.9923 C 0 0 2 0 0 0 -2.3029 1.3765 1.6409 C 0 0 5.3031 1.5529 -0.4947 C 0 0 6.1944 1.4524 0.7344 C 0 0 5.3908 -1.3142 -1.9411 C 0 0 1.8592 -5.6962 -0.6814 C 0 0 3.1069 -5.7227 -0.1961 C 0 0 -1.2895 -5.7454 -0.6877 C 0 0 1.9011 3.9061 2.8225 C 0 0 -1.0446 3.7553 3.4553 C 0 0 -1.3940 4.9015 3.2284 O 0 0 -1.1202 3.1365 4.6557 O 0 0 -3.4141 2.0803 2.4197 C 0 0 -3.8253 3.4151 1.8350 C 0 0 -4.9943 3.8225 2.3960 O 0 0 -3.2101 4.0765 1.0131 O 0 0 -3.3661 1.5260 -1.3243 C 0 0 -2.0449 1.3249 -2.0612 C 0 0 -1.7281 2.5353 -2.8982 C 0 0 -1.0547 3.4641 -2.1755 O 0 0 -2.0543 2.6806 -4.0674 O 0 0 -4.0360 -0.8734 -2.0750 H 0 0 -5.0301 -1.8080 -0.4133 C 0 0 -4.7940 0.7352 0.0515 H 0 0 0.0370 0.4064 0.4509 H 0 0 3.3270 2.2954 1.2334 H 0 0 3.4248 -3.2113 -1.9052 H 0 0 0.2908 -1.4878 -1.4326 H 0 0 -2.7349 -3.1453 -2.0315 H 0 0 -1.1462 -1.1645 0.8393 H 0 0 -3.4365 -0.3913 1.6405 H 0 0 4.8238 2.5377 -0.5283 H 0 0 5.9316 1.5072 -1.3915 H 0 0 6.7351 0.5000 0.7532 H 0 0 5.6165 1.5324 1.6607 H 0 0 6.9347 2.2590 0.7294 H 0 0 5.7096 -2.2677 -1.5068 H 0 0 6.2722 -0.6674 -1.9770 H 0 0 5.0704 -1.4904 -2.9732 H 0 0 1.4186 -6.6597 -0.9308 H 0 0 3.6272 -6.6694 -0.0908 H 0 0 3.6339 -4.8312 0.1228 H 0 0 -0.9914 -6.3137 0.1993 H 0 0 -1.2244 -6.4029 -1.5606 H 0 0 -2.3372 -5.4568 -0.5579 H 0 0 2.6709 3.3736 3.3909 H 0 0 1.4391 4.6285 3.5018 H 0 0 2.3876 4.4776 2.0250 H 0 0 -1.5176 3.7151 5.3410 H 0 0 -3.1368 2.2113 3.4680 H 0 0 -4.3124 1.4496 2.4375 H 0 0 -5.2776 4.6959 2.0508 H 0 0 -3.3455 2.4915 -0.8152 H 0 0 -4.1604 1.6259 -2.0774 H 0 0 -2.0858 0.4620 -2.7344 H 0 0 -1.2069 1.1556 -1.3819 H 0 0 -0.8546 4.2647 -2.7057 H 0 0 -5.9929 -1.3143 -0.5828 H 0 0 -4.9201 -1.9706 0.6641 H 0 0 -5.0731 -2.7912 -0.8942 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 73 > 4.68720999999999 > 128.27942 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2523 2.7972 2.8519 C 0 0 -0.8580 1.7993 1.9516 C 0 0 0.2347 1.2663 1.2900 N 0 0 1.4296 1.8500 1.6488 C 0 0 1.0828 2.8485 2.6644 C 0 0 2.6863 1.6186 1.2415 C 0 0 3.0676 0.5492 0.2952 C 0 0 2.3199 -0.4467 -0.0769 N 0 0 3.1175 -1.2234 -0.8874 C 0 0 4.4188 -0.5860 -0.9892 C 0 0 4.4402 0.5369 -0.2567 C 0 0 2.7636 -2.3880 -1.4550 C 0 0 1.4735 -2.9694 -1.3291 C 0 0 0.3680 -2.1561 -1.3812 N 0 0 -0.7795 -2.9024 -1.3433 C 0 0 -0.4194 -4.2387 -1.2434 C 0 0 1.0166 -4.2749 -1.2120 C 0 0 -2.0169 -2.2446 -1.5215 C 0 0 -2.4313 -1.1931 -0.7969 C 0 0 -1.8519 -0.5485 0.2790 N 0 0 -2.7528 0.3946 0.9168 C 0 0 3 0 0 0 -3.6773 0.7924 -0.2716 C 0 0 2 0 0 0 -3.7704 -0.5243 -1.0904 C 0 0 2 0 0 0 -2.1721 1.4983 1.7965 C 0 0 5.5106 1.5524 -0.0681 C 0 0 6.3443 1.2817 1.1756 C 0 0 5.5339 -1.1492 -1.8051 C 0 0 1.8926 -5.4047 -1.1228 C 0 0 1.6391 -6.5714 -0.5175 C 0 0 -1.3649 -5.3900 -1.2164 C 0 0 2.0925 3.6913 3.3711 C 0 0 -0.8745 3.5968 3.9069 C 0 0 -1.1487 4.7820 3.8185 O 0 0 -1.0359 2.8362 5.0136 O 0 0 -3.2788 2.1736 2.6060 C 0 0 -3.5730 3.5972 2.1816 C 0 0 -4.7073 4.0328 2.7904 O 0 0 -2.9026 4.2938 1.4352 O 0 0 -3.2472 2.0001 -1.1402 C 0 0 -1.8646 2.0025 -1.7930 C 0 0 -1.8180 1.3430 -3.1499 C 0 0 -2.5399 2.0097 -4.0847 O 0 0 -1.1725 0.3335 -3.3996 O 0 0 -3.8855 -0.3148 -2.1599 H 0 0 -4.9479 -1.3905 -0.6332 C 0 0 -4.6682 1.0515 0.1262 H 0 0 0.1649 0.5600 0.5741 H 0 0 3.5007 2.2058 1.6517 H 0 0 3.4946 -2.9514 -2.0286 H 0 0 0.3969 -1.1509 -1.4914 H 0 0 -2.6693 -2.6368 -2.2980 H 0 0 -1.0787 -0.9844 0.7663 H 0 0 -3.3524 -0.2244 1.6025 H 0 0 5.0767 2.5571 -0.0149 H 0 0 6.1734 1.5705 -0.9408 H 0 0 7.1181 2.0486 1.2840 H 0 0 5.7322 1.2913 2.0831 H 0 0 6.8424 0.3081 1.1128 H 0 0 6.4422 -0.5429 -1.7418 H 0 0 5.7948 -2.1553 -1.4599 H 0 0 5.2493 -1.2050 -2.8610 H 0 0 2.8824 -5.2995 -1.5633 H 0 0 2.3948 -7.3505 -0.5051 H 0 0 0.7058 -6.7814 -0.0101 H 0 0 -1.0091 -6.2042 -1.8555 H 0 0 -1.4773 -5.7646 -0.1942 H 0 0 -2.3580 -5.1062 -1.5790 H 0 0 1.6395 4.3525 4.1157 H 0 0 2.8203 3.0636 3.8960 H 0 0 2.6284 4.3266 2.6581 H 0 0 -1.4291 3.3460 5.7537 H 0 0 -3.0487 2.1497 3.6737 H 0 0 -4.2155 1.6118 2.4988 H 0 0 -4.9163 4.9601 2.5482 H 0 0 -4.0177 2.1409 -1.9091 H 0 0 -3.3100 2.8940 -0.5161 H 0 0 -1.5364 3.0394 -1.9430 H 0 0 -1.1020 1.5489 -1.1586 H 0 0 -2.9825 2.8254 -3.7673 H 0 0 -5.8934 -0.8568 -0.7769 H 0 0 -5.0005 -2.3179 -1.2138 H 0 0 -4.8732 -1.6648 0.4246 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 74 > 4.71180000000001 > 128.30401 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3194 3.2702 1.9565 C 0 0 -0.8948 2.0689 1.3294 C 0 0 0.2157 1.4040 0.8373 N 0 0 1.4034 2.0458 1.1154 C 0 0 1.0233 3.2689 1.8288 C 0 0 2.6770 1.7124 0.8578 C 0 0 3.0951 0.4446 0.2238 C 0 0 2.3469 -0.6019 0.0408 N 0 0 3.1743 -1.5553 -0.5101 C 0 0 4.4992 -0.9787 -0.6542 C 0 0 4.5021 0.2850 -0.2054 C 0 0 2.8177 -2.8085 -0.8359 C 0 0 1.4974 -3.3122 -0.6925 C 0 0 0.4459 -2.4926 -1.0312 N 0 0 -0.7412 -3.1694 -0.9527 C 0 0 -0.4665 -4.4610 -0.5356 C 0 0 0.9562 -4.5440 -0.3536 C 0 0 -1.9170 -2.5115 -1.3745 C 0 0 -2.3544 -1.3520 -0.8583 C 0 0 -1.8554 -0.5740 0.1675 N 0 0 -2.7716 0.4770 0.5692 C 0 0 3 0 0 0 -3.5423 0.7317 -0.7659 C 0 0 2 0 0 0 -3.6315 -0.6967 -1.3741 C 0 0 2 0 0 0 -2.2005 1.7093 1.2591 C 0 0 5.5863 1.3031 -0.1824 C 0 0 6.3225 1.3258 1.1488 C 0 0 5.6511 -1.7325 -1.2295 C 0 0 1.6642 -5.7181 0.0617 C 0 0 2.8438 -5.7691 0.6935 C 0 0 -1.4584 -5.5528 -0.3273 C 0 0 2.0043 4.2876 2.3070 C 0 0 -0.9957 4.3769 2.6291 C 0 0 -1.1937 4.4457 3.8305 O 0 0 -1.3237 5.3253 1.7225 O 0 0 -3.3266 2.5252 1.8871 C 0 0 -3.4795 2.3234 3.3798 C 0 0 -3.0127 1.1278 3.8095 O 0 0 -4.0234 3.1351 4.1182 O 0 0 -2.8150 1.7228 -1.7062 C 0 0 -3.6259 2.0602 -2.9559 C 0 0 -2.9108 3.1004 -3.7751 C 0 0 -3.2417 4.3517 -3.3726 O 0 0 -2.1121 2.8568 -4.6681 O 0 0 -3.6334 -0.6723 -2.4683 H 0 0 -4.8854 -1.4342 -0.8978 C 0 0 -4.5422 1.1316 -0.5559 H 0 0 0.1666 0.5329 0.3320 H 0 0 3.4777 2.3766 1.1653 H 0 0 3.5625 -3.5004 -1.2192 H 0 0 0.5411 -1.5368 -1.3483 H 0 0 -2.5042 -3.0027 -2.1465 H 0 0 -1.1418 -0.9456 0.7825 H 0 0 -3.4648 0.0091 1.2831 H 0 0 5.1797 2.2970 -0.4010 H 0 0 6.3087 1.1049 -0.9825 H 0 0 6.7945 0.3591 1.3553 H 0 0 5.6488 1.5585 1.9796 H 0 0 7.1095 2.0866 1.1305 H 0 0 5.8519 -2.6360 -0.6441 H 0 0 6.5724 -1.1425 -1.2351 H 0 0 5.4423 -2.0258 -2.2636 H 0 0 1.1766 -6.6729 -0.1255 H 0 0 3.2692 -6.7289 0.9696 H 0 0 3.4042 -4.8834 0.9683 H 0 0 -1.3234 -6.0126 0.6571 H 0 0 -1.3372 -6.3261 -1.0927 H 0 0 -2.4869 -5.1821 -0.3804 H 0 0 2.7060 3.8419 3.0198 H 0 0 1.5207 5.1290 2.8121 H 0 0 2.5728 4.6984 1.4661 H 0 0 -1.7670 6.0934 2.1415 H 0 0 -4.2936 2.2621 1.4429 H 0 0 -3.2017 3.5888 1.6752 H 0 0 -3.1482 1.0075 4.7735 H 0 0 -1.8327 1.3314 -1.9998 H 0 0 -2.6224 2.6609 -1.1721 H 0 0 -4.6227 2.4339 -2.6946 H 0 0 -3.7796 1.1865 -3.5968 H 0 0 -2.7692 5.0386 -3.8896 H 0 0 -5.7865 -0.8967 -1.2118 H 0 0 -4.9173 -1.5375 0.1919 H 0 0 -4.9339 -2.4406 -1.3275 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 75 > 4.75333000000001 > 128.34554 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4086 3.1518 1.9061 C 0 0 -0.2406 2.1826 1.0121 C 0 0 0.8257 1.4907 0.4711 N 0 0 2.0418 1.8567 0.9901 C 0 0 1.7500 2.9761 1.8877 C 0 0 3.2483 1.3174 0.7642 C 0 0 3.3735 0.0755 -0.0322 C 0 0 2.5217 -0.9103 -0.0232 N 0 0 3.0698 -1.8802 -0.8314 C 0 0 4.3287 -1.3703 -1.3517 C 0 0 4.5741 -0.1462 -0.8587 C 0 0 2.5530 -3.1023 -1.0490 C 0 0 1.3502 -3.5538 -0.4413 C 0 0 0.2078 -2.8076 -0.5914 N 0 0 -0.8370 -3.3659 0.1065 C 0 0 -0.3816 -4.5670 0.6406 C 0 0 1.0003 -4.6941 0.2651 C 0 0 -2.1125 -2.7352 0.1154 C 0 0 -2.3202 -1.4077 0.0683 C 0 0 -1.4184 -0.3811 0.0314 N 0 0 -1.9344 0.9294 -0.3324 C 0 0 3 0 0 0 -3.4310 0.5910 -0.6673 C 0 0 2 0 0 0 -3.7019 -0.7929 0.0064 C 0 0 2 0 0 0 -1.5546 1.9621 0.7420 C 0 0 5.6905 0.8046 -1.0994 C 0 0 6.8001 0.6584 -0.0689 C 0 0 5.1904 -2.1522 -2.2847 C 0 0 1.9312 -5.7411 0.5616 C 0 0 1.6497 -7.0372 0.7423 C 0 0 -1.1916 -5.5099 1.4634 C 0 0 2.8085 3.7415 2.6057 C 0 0 -0.2060 4.2301 2.6766 C 0 0 -0.3749 4.2139 3.8846 O 0 0 -0.5205 5.2547 1.8536 O 0 0 -2.6788 2.7256 1.4008 C 0 0 -3.1229 3.8821 0.5360 C 0 0 -4.3016 4.3774 0.9940 O 0 0 -2.5216 4.3454 -0.4218 O 0 0 -3.6411 0.4661 -2.2017 C 0 0 -3.6642 1.8111 -2.9336 C 0 0 -4.8701 2.6626 -2.6195 C 0 0 -6.0247 1.9587 -2.6971 O 0 0 -4.8257 3.8620 -2.3834 O 0 0 -4.3795 -1.4006 -0.6054 H 0 0 -4.3041 -0.6581 1.4046 C 0 0 -4.1385 1.3397 -0.3029 H 0 0 0.7349 0.7837 -0.2408 H 0 0 4.1502 1.7199 1.2104 H 0 0 3.0962 -3.8248 -1.6518 H 0 0 0.1527 -1.9524 -1.1280 H 0 0 -2.9793 -3.3899 0.1728 H 0 0 -0.4394 -0.5554 0.2039 H 0 0 -1.4342 1.2509 -1.2548 H 0 0 5.3167 1.8348 -1.0971 H 0 0 6.1116 0.6475 -2.0991 H 0 0 7.2330 -0.3475 -0.0937 H 0 0 6.4355 0.8459 0.9461 H 0 0 7.6023 1.3742 -0.2757 H 0 0 5.4987 -3.0974 -1.8251 H 0 0 6.1028 -1.6130 -2.5558 H 0 0 4.6516 -2.3739 -3.2119 H 0 0 2.9831 -5.4651 0.6137 H 0 0 2.4495 -7.7418 0.9478 H 0 0 0.6451 -7.4358 0.6746 H 0 0 -0.6035 -5.9101 2.2950 H 0 0 -1.5469 -6.3418 0.8475 H 0 0 -2.0654 -5.0154 1.8996 H 0 0 3.3646 3.0865 3.2843 H 0 0 2.3965 4.5591 3.2047 H 0 0 3.5128 4.1833 1.8931 H 0 0 -0.9275 6.0034 2.3392 H 0 0 -2.3969 3.1146 2.3805 H 0 0 -3.5297 2.0694 1.5941 H 0 0 -4.6121 5.1351 0.4541 H 0 0 -4.5823 -0.0625 -2.3969 H 0 0 -2.8471 -0.1551 -2.6356 H 0 0 -3.6645 1.6416 -4.0166 H 0 0 -2.7661 2.3921 -2.6998 H 0 0 -6.8086 2.5213 -2.5201 H 0 0 -5.2386 -0.0886 1.3694 H 0 0 -3.6247 -0.1609 2.1043 H 0 0 -4.5327 -1.6455 1.8213 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 76 > 4.77808999999999 > 128.3703 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4911 3.1913 2.1338 C 0 0 -0.2377 2.2537 1.2700 C 0 0 0.7720 1.5783 0.6127 N 0 0 2.0306 1.9218 1.0366 C 0 0 1.8248 3.0091 1.9959 C 0 0 3.2088 1.3891 0.6825 C 0 0 3.2472 0.1849 -0.1773 C 0 0 2.4013 -0.8039 -0.1204 N 0 0 2.8525 -1.7292 -1.0339 C 0 0 4.0427 -1.1860 -1.6706 C 0 0 4.3460 0.0109 -1.1440 C 0 0 2.3080 -2.9392 -1.2511 C 0 0 1.1733 -3.4089 -0.5354 C 0 0 0.0130 -2.6777 -0.5861 N 0 0 -0.9615 -3.2512 0.1965 C 0 0 -0.4449 -4.4417 0.6957 C 0 0 0.9041 -4.5485 0.2070 C 0 0 -2.2389 -2.6338 0.3022 C 0 0 -2.4412 -1.3052 0.3444 C 0 0 -1.5279 -0.2882 0.3375 N 0 0 -2.0365 1.0404 0.0446 C 0 0 3 0 0 0 -3.5564 0.7517 -0.2108 C 0 0 2 0 0 0 -3.8170 -0.6757 0.3693 C 0 0 2 0 0 0 -1.5698 2.0340 1.1185 C 0 0 5.4261 0.9812 -1.4603 C 0 0 6.6406 0.7989 -0.5626 C 0 0 4.7838 -1.9081 -2.7446 C 0 0 1.8767 -5.5761 0.4295 C 0 0 1.6408 -6.8691 0.6821 C 0 0 -1.1702 -5.3892 1.5889 C 0 0 2.9487 3.7426 2.6441 C 0 0 -0.0515 4.2558 2.9750 C 0 0 -0.0727 4.2386 4.1944 O 0 0 -0.4880 5.2711 2.1970 O 0 0 -2.6320 2.7463 1.9207 C 0 0 -3.1950 3.9236 1.1579 C 0 0 -4.2628 4.4362 1.8218 O 0 0 -2.7686 4.3836 0.1095 O 0 0 -3.8766 0.7643 -1.7268 C 0 0 -3.8455 2.1694 -2.3236 C 0 0 -4.2091 2.1258 -3.7830 C 0 0 -3.1061 2.2113 -4.5657 O 0 0 -5.3460 2.0007 -4.2152 O 0 0 -4.5185 -1.2329 -0.2630 H 0 0 -4.3736 -0.6349 1.7922 C 0 0 -4.2219 1.4828 0.2562 H 0 0 0.6135 0.8825 -0.0989 H 0 0 4.1510 1.7707 1.0584 H 0 0 2.7723 -3.6338 -1.9452 H 0 0 -0.0991 -1.8200 -1.1098 H 0 0 -3.1008 -3.2942 0.3565 H 0 0 -0.5426 -0.4845 0.4416 H 0 0 -1.5821 1.3714 -0.8976 H 0 0 5.0514 2.0069 -1.3691 H 0 0 5.7375 0.8743 -2.5056 H 0 0 7.0699 -0.2021 -0.6763 H 0 0 6.3881 0.9412 0.4929 H 0 0 7.4148 1.5274 -0.8237 H 0 0 5.1429 -2.8774 -2.3828 H 0 0 5.6582 -1.3492 -3.0913 H 0 0 4.1372 -2.0769 -3.6123 H 0 0 2.9235 -5.2846 0.3592 H 0 0 2.4719 -7.5538 0.8203 H 0 0 0.6432 -7.2864 0.7383 H 0 0 -0.5165 -5.7525 2.3877 H 0 0 -1.5403 -6.2444 1.0155 H 0 0 -2.0283 -4.9104 2.0712 H 0 0 3.5524 3.0608 3.2519 H 0 0 2.5985 4.5432 3.3015 H 0 0 3.5959 4.2011 1.8893 H 0 0 -0.8513 6.0111 2.7286 H 0 0 -2.2510 3.1055 2.8785 H 0 0 -3.4429 2.0606 2.1764 H 0 0 -4.6462 5.2085 1.3540 H 0 0 -4.8787 0.3445 -1.8856 H 0 0 -3.1825 0.1119 -2.2723 H 0 0 -2.8624 2.6383 -2.2147 H 0 0 -4.5614 2.8291 -1.8208 H 0 0 -3.3309 2.1731 -5.5198 H 0 0 -5.3039 -0.0583 1.8269 H 0 0 -3.6675 -0.1902 2.5010 H 0 0 -4.5963 -1.6474 2.1474 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 77 > 4.82601 > 128.41822 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6177 3.2721 1.7880 C 0 0 -0.0391 2.2722 0.9363 C 0 0 1.0147 1.5276 0.4416 N 0 0 2.2304 1.8902 0.9672 C 0 0 1.9542 3.0672 1.7956 C 0 0 3.4275 1.3058 0.8192 C 0 0 3.5589 0.0086 0.1197 C 0 0 2.6584 -0.9321 0.1029 N 0 0 3.2399 -1.9869 -0.5620 C 0 0 4.5719 -1.5766 -0.9779 C 0 0 4.8262 -0.3289 -0.5549 C 0 0 2.6906 -3.2002 -0.7392 C 0 0 1.3967 -3.5533 -0.2679 C 0 0 0.3306 -2.7469 -0.5818 N 0 0 -0.8404 -3.2806 -0.0993 C 0 0 -0.5277 -4.4695 0.5466 C 0 0 0.8925 -4.6494 0.4172 C 0 0 -2.0699 -2.6413 -0.4058 C 0 0 -2.2775 -1.3154 -0.3277 C 0 0 -1.4392 -0.3305 0.1140 N 0 0 -1.7482 1.0024 -0.3579 C 0 0 3 0 0 0 -3.2294 0.8664 -0.8413 C 0 0 2 0 0 0 -3.5468 -0.6650 -0.8401 C 0 0 2 0 0 0 -1.3556 2.0468 0.6943 C 0 0 6.0104 0.5492 -0.7432 C 0 0 7.0055 0.4195 0.4003 C 0 0 5.4864 -2.4648 -1.7522 C 0 0 1.7220 -5.7182 0.8874 C 0 0 1.3630 -6.9940 1.0748 C 0 0 -1.5068 -5.3631 1.2268 C 0 0 3.0212 3.8516 2.4802 C 0 0 0.0171 4.4179 2.4690 C 0 0 -0.1034 4.5250 3.6781 O 0 0 -0.3420 5.3507 1.5599 O 0 0 -2.4684 2.7479 1.4381 C 0 0 -3.0479 3.8881 0.6338 C 0 0 -4.2139 4.3037 1.1926 O 0 0 -2.5534 4.4020 -0.3583 O 0 0 -3.4009 1.4956 -2.2425 C 0 0 -4.8504 1.5539 -2.7226 C 0 0 -5.6524 2.5744 -1.9573 C 0 0 -6.6982 1.9971 -1.3179 O 0 0 -5.4009 3.7700 -1.9100 O 0 0 -3.7521 -1.0214 -1.8571 H 0 0 -4.7469 -0.9802 0.0544 C 0 0 -3.9222 1.3719 -0.1650 H 0 0 0.8993 0.7293 -0.1639 H 0 0 4.3204 1.7166 1.2763 H 0 0 3.2638 -3.9906 -1.2163 H 0 0 0.3949 -1.8953 -1.1237 H 0 0 -2.8753 -3.2806 -0.7595 H 0 0 -0.5325 -0.5665 0.4963 H 0 0 -1.1263 1.1875 -1.2456 H 0 0 5.6958 1.5942 -0.8429 H 0 0 6.5161 0.3044 -1.6843 H 0 0 7.3845 -0.6052 0.4802 H 0 0 6.5542 0.6900 1.3602 H 0 0 7.8610 1.0816 0.2320 H 0 0 5.6972 -3.3833 -1.1944 H 0 0 6.4481 -1.9871 -1.9617 H 0 0 5.0379 -2.7354 -2.7138 H 0 0 2.7656 -5.4791 1.0859 H 0 0 2.0938 -7.7164 1.4243 H 0 0 0.3640 -7.3608 0.8746 H 0 0 -1.1024 -5.7409 2.1709 H 0 0 -1.7588 -6.2114 0.5830 H 0 0 -2.4351 -4.8334 1.4646 H 0 0 3.5449 3.2302 3.2141 H 0 0 2.6229 4.7210 3.0117 H 0 0 3.7520 4.2228 1.7538 H 0 0 -0.7377 6.1422 1.9830 H 0 0 -2.1349 3.1452 2.3992 H 0 0 -3.2551 2.0289 1.6903 H 0 0 -4.6086 5.0515 0.6953 H 0 0 -2.8154 0.9212 -2.9718 H 0 0 -2.9822 2.5088 -2.2384 H 0 0 -5.3302 0.5718 -2.6613 H 0 0 -4.8845 1.8487 -3.7780 H 0 0 -7.2246 2.6527 -0.8127 H 0 0 -5.6424 -0.4615 -0.3015 H 0 0 -4.5686 -0.6731 1.0912 H 0 0 -4.9667 -2.0533 0.0570 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 78 > 4.82984000000002 > 128.42205 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3705 3.1070 2.1611 C 0 0 -0.9344 1.9477 1.4513 C 0 0 0.1853 1.3000 0.9574 N 0 0 1.3682 1.9199 1.2984 C 0 0 0.9751 3.1037 2.0696 C 0 0 2.6460 1.5961 1.0501 C 0 0 3.0732 0.3633 0.3560 C 0 0 2.3297 -0.6759 0.1210 N 0 0 3.1659 -1.6038 -0.4586 C 0 0 4.4915 -1.0195 -0.5619 C 0 0 4.4830 0.2304 -0.0749 C 0 0 2.8149 -2.8447 -0.8348 C 0 0 1.4904 -3.3464 -0.7319 C 0 0 0.4543 -2.5151 -1.0883 N 0 0 -0.7401 -3.1819 -1.0456 C 0 0 -0.4861 -4.4812 -0.6400 C 0 0 0.9320 -4.5785 -0.4244 C 0 0 -1.8954 -2.5011 -1.4857 C 0 0 -2.3402 -1.3582 -0.9398 C 0 0 -1.8764 -0.6321 0.1395 N 0 0 -2.7940 0.4171 0.5421 C 0 0 3 0 0 0 -3.4891 0.7448 -0.8177 C 0 0 2 0 0 0 -3.5798 -0.6565 -1.4861 C 0 0 2 0 0 0 -2.2396 1.6064 1.3156 C 0 0 5.5734 1.2352 0.0487 C 0 0 5.4678 2.3268 -1.0064 C 0 0 5.6471 -1.7523 -1.1580 C 0 0 1.6200 -5.7633 -0.0064 C 0 0 2.7876 -5.8320 0.6455 C 0 0 -1.4905 -5.5682 -0.4708 C 0 0 1.9485 4.0833 2.6363 C 0 0 -1.0595 4.1721 2.8858 C 0 0 -1.3128 4.1529 4.0783 O 0 0 -1.3322 5.1917 2.0407 O 0 0 -3.3820 2.4050 1.9357 C 0 0 -3.6119 2.1239 3.4057 C 0 0 -3.1639 0.9082 3.7970 O 0 0 -4.1954 2.8961 4.1564 O 0 0 -2.6877 1.7542 -1.6759 C 0 0 -3.4049 2.1434 -2.9677 C 0 0 -2.6679 3.2527 -3.6689 C 0 0 -1.5503 2.7874 -4.2795 O 0 0 -3.0194 4.4234 -3.6841 O 0 0 -3.5323 -0.5894 -2.5775 H 0 0 -4.8678 -1.3853 -1.0952 C 0 0 -4.4886 1.1618 -0.6440 H 0 0 0.1444 0.4602 0.4006 H 0 0 3.4404 2.2408 1.4093 H 0 0 3.5639 -3.5248 -1.2311 H 0 0 0.5652 -1.5561 -1.3911 H 0 0 -2.4511 -2.9525 -2.3036 H 0 0 -1.1936 -1.0379 0.7671 H 0 0 -3.5306 -0.0691 1.1983 H 0 0 6.5523 0.7529 -0.0458 H 0 0 5.5684 1.6807 1.0490 H 0 0 4.5339 2.8901 -0.9136 H 0 0 5.5117 1.9056 -2.0163 H 0 0 6.2969 3.0338 -0.9004 H 0 0 5.8911 -2.6370 -0.5606 H 0 0 6.5478 -1.1353 -1.2154 H 0 0 5.4149 -2.0739 -2.1787 H 0 0 1.1247 -6.7111 -0.2084 H 0 0 3.1976 -6.7985 0.9212 H 0 0 3.3533 -4.9546 0.9357 H 0 0 -1.3875 -6.0366 0.5133 H 0 0 -1.3510 -6.3357 -1.2385 H 0 0 -2.5144 -5.1902 -0.5519 H 0 0 2.6252 3.5902 3.3420 H 0 0 1.4560 4.8974 3.1763 H 0 0 2.5451 4.5381 1.8389 H 0 0 -1.7840 5.9337 2.4960 H 0 0 -4.3297 2.1847 1.4304 H 0 0 -3.2298 3.4766 1.7920 H 0 0 -3.3496 0.7381 4.7452 H 0 0 -1.6924 1.3571 -1.9117 H 0 0 -2.5204 2.6725 -1.0998 H 0 0 -4.4195 2.4979 -2.7524 H 0 0 -3.5038 1.3037 -3.6625 H 0 0 -1.0576 3.5036 -4.7342 H 0 0 -5.7430 -0.8179 -1.4292 H 0 0 -4.9517 -1.5285 -0.0129 H 0 0 -4.9152 -2.3740 -1.5647 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 79 > 4.83222000000001 > 128.42443 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5006 3.1151 2.0600 C 0 0 -1.0462 1.9029 1.4265 C 0 0 0.0768 1.2875 0.9013 N 0 0 1.2463 1.9649 1.1672 C 0 0 0.8391 3.1611 1.9100 C 0 0 2.5230 1.6826 0.8688 C 0 0 2.9640 0.4557 0.1719 C 0 0 2.2316 -0.5869 -0.0854 N 0 0 3.0753 -1.4891 -0.6941 C 0 0 4.3933 -0.8860 -0.7889 C 0 0 4.3772 0.3431 -0.2533 C 0 0 2.7445 -2.7228 -1.1087 C 0 0 1.4415 -3.2790 -1.0038 C 0 0 0.3521 -2.4662 -1.2195 N 0 0 -0.8066 -3.1963 -1.2039 C 0 0 -0.4729 -4.5173 -0.9533 C 0 0 0.9538 -4.5633 -0.8066 C 0 0 -2.0254 -2.5538 -1.5151 C 0 0 -2.4835 -1.4543 -0.8956 C 0 0 -1.9531 -0.7147 0.1435 N 0 0 -2.8867 0.2560 0.6817 C 0 0 3 0 0 0 -3.8041 0.5227 -0.5522 C 0 0 2 0 0 0 -3.8321 -0.8503 -1.2749 C 0 0 2 0 0 0 -2.3378 1.4909 1.3868 C 0 0 5.4506 1.3674 -0.1451 C 0 0 6.1499 1.3238 1.2056 C 0 0 5.5606 -1.5850 -1.4017 C 0 0 1.7142 -5.7497 -0.5496 C 0 0 2.8889 -5.8308 0.0880 C 0 0 -1.4160 -5.6671 -0.8631 C 0 0 1.7927 4.2133 2.3705 C 0 0 -1.2051 4.2126 2.7188 C 0 0 -1.3359 4.3334 3.9253 O 0 0 -1.6391 5.0935 1.7888 O 0 0 -3.4659 2.2302 2.1026 C 0 0 -3.4902 2.0130 3.6007 C 0 0 -2.9725 0.8193 3.9745 O 0 0 -3.9847 2.8067 4.3914 O 0 0 -3.3755 1.6831 -1.4843 C 0 0 -2.0485 1.5279 -2.2306 C 0 0 -1.7075 2.7658 -3.0245 C 0 0 -0.4807 2.6313 -3.5912 O 0 0 -2.4127 3.7539 -3.1616 O 0 0 -3.9211 -0.7224 -2.3600 H 0 0 -4.9960 -1.7164 -0.7841 C 0 0 -4.8125 0.7774 -0.1998 H 0 0 0.0508 0.4223 0.3850 H 0 0 3.3069 2.3669 1.1744 H 0 0 3.5085 -3.3660 -1.5373 H 0 0 0.4039 -1.4759 -1.4192 H 0 0 -2.6430 -3.0233 -2.2771 H 0 0 -1.1861 -1.0926 0.6858 H 0 0 -3.4779 -0.2919 1.4303 H 0 0 5.0410 2.3682 -0.3217 H 0 0 6.1974 1.2194 -0.9336 H 0 0 6.6246 0.3509 1.3730 H 0 0 5.4519 1.5066 2.0288 H 0 0 6.9303 2.0904 1.2500 H 0 0 5.7665 -2.5244 -0.8775 H 0 0 6.4748 -0.9863 -1.3565 H 0 0 5.3663 -1.8087 -2.4559 H 0 0 1.2743 -6.6910 -0.8740 H 0 0 3.3597 -6.7975 0.2362 H 0 0 3.4002 -4.9645 0.4909 H 0 0 -2.4585 -5.3355 -0.8288 H 0 0 -1.2259 -6.2514 0.0431 H 0 0 -1.2971 -6.3230 -1.7315 H 0 0 2.5254 3.7907 3.0660 H 0 0 1.2906 5.0353 2.8893 H 0 0 2.3280 4.6472 1.5193 H 0 0 -2.1028 5.8562 2.1955 H 0 0 -4.4461 1.9043 1.7365 H 0 0 -3.4279 3.2999 1.8876 H 0 0 -3.0252 0.6862 4.9449 H 0 0 -3.3643 2.6180 -0.9099 H 0 0 -4.1696 1.8180 -2.2319 H 0 0 -2.1009 0.6911 -2.9341 H 0 0 -1.2298 1.3559 -1.5297 H 0 0 -0.2339 3.4217 -4.1171 H 0 0 -5.9524 -1.2255 -0.9936 H 0 0 -4.9432 -1.9053 0.2936 H 0 0 -5.0047 -2.6868 -1.2921 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 80 > 4.87162000000001 > 128.46383 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5973 3.1730 2.0394 C 0 0 -0.0842 2.2043 1.1710 C 0 0 0.9566 1.5098 0.5834 N 0 0 2.1916 1.8759 1.0608 C 0 0 1.9361 3.0032 1.9618 C 0 0 3.3929 1.3297 0.8263 C 0 0 3.5232 0.0627 0.0739 C 0 0 2.6397 -0.8936 0.0526 N 0 0 3.2207 -1.9162 -0.6611 C 0 0 4.5316 -1.4679 -1.1032 C 0 0 4.7747 -0.2284 -0.6504 C 0 0 2.6883 -3.1341 -0.8576 C 0 0 1.4126 -3.5216 -0.3642 C 0 0 0.3288 -2.7194 -0.6232 N 0 0 -0.8235 -3.2906 -0.1397 C 0 0 -0.4799 -4.4946 0.4600 C 0 0 0.9401 -4.6471 0.2960 C 0 0 -2.0663 -2.6635 -0.4124 C 0 0 -2.3041 -1.3504 -0.2499 C 0 0 -1.4918 -0.3796 0.2709 N 0 0 -1.8413 0.9751 -0.1021 C 0 0 3 0 0 0 -3.3442 0.8341 -0.5009 C 0 0 2 0 0 0 -3.5767 -0.6912 -0.7504 C 0 0 2 0 0 0 -1.4077 1.9656 0.9865 C 0 0 5.9354 0.6786 -0.8482 C 0 0 6.9700 0.5337 0.2577 C 0 0 5.4383 -2.3144 -1.9315 C 0 0 1.7960 -5.7175 0.7119 C 0 0 1.4607 -7.0039 0.8677 C 0 0 -1.4321 -5.4268 1.1261 C 0 0 3.0203 3.7774 2.6311 C 0 0 0.0130 4.2625 2.8190 C 0 0 -0.0821 4.2753 4.0351 O 0 0 -0.3625 5.2632 1.9927 O 0 0 -2.4880 2.5980 1.8342 C 0 0 -3.1335 3.7751 1.1420 C 0 0 -4.3361 4.0479 1.7105 O 0 0 -2.6537 4.4316 0.2300 O 0 0 -3.6664 1.6860 -1.7447 C 0 0 -5.1573 1.7130 -2.0819 C 0 0 -5.4544 2.6514 -3.2253 C 0 0 -6.7953 2.7403 -3.4188 O 0 0 -4.6308 3.2490 -3.9014 O 0 0 -3.6832 -0.8917 -1.8240 H 0 0 -4.8212 -1.1918 -0.0148 C 0 0 -4.0041 1.1581 0.3084 H 0 0 0.8241 0.7379 -0.0524 H 0 0 4.2972 1.7433 1.2584 H 0 0 3.2611 -3.9000 -1.3735 H 0 0 0.3685 -1.8483 -1.1357 H 0 0 -2.8480 -3.2965 -0.8247 H 0 0 -0.5773 -0.6198 0.6321 H 0 0 -1.2787 1.2219 -1.0142 H 0 0 5.5978 1.7196 -0.9047 H 0 0 6.4144 0.4733 -1.8126 H 0 0 7.3703 -0.4853 0.2936 H 0 0 6.5461 0.7661 1.2399 H 0 0 7.8068 1.2175 0.0823 H 0 0 6.3839 -1.8119 -2.1555 H 0 0 4.9655 -2.5654 -2.8868 H 0 0 5.6834 -3.2447 -1.4082 H 0 0 2.8405 -5.4686 0.8931 H 0 0 2.2107 -7.7253 1.1765 H 0 0 0.4628 -7.3803 0.6802 H 0 0 -1.0067 -5.8259 2.0521 H 0 0 -1.6784 -6.2595 0.4601 H 0 0 -2.3663 -4.9220 1.3932 H 0 0 2.6311 4.6052 3.2313 H 0 0 3.7007 4.2071 1.8884 H 0 0 3.5981 3.1314 3.3003 H 0 0 -0.7474 6.0198 2.4841 H 0 0 -2.1090 2.9417 2.7989 H 0 0 -3.2441 1.8482 2.0888 H 0 0 -4.7697 4.8210 1.2905 H 0 0 -3.1033 1.3130 -2.6104 H 0 0 -3.3203 2.7126 -1.5828 H 0 0 -5.7247 2.0516 -1.2078 H 0 0 -5.5015 0.7151 -2.3711 H 0 0 -7.0160 3.3430 -4.1605 H 0 0 -5.7119 -0.6398 -0.3307 H 0 0 -4.7202 -1.0745 1.0702 H 0 0 -5.0020 -2.2522 -0.2201 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 81 > 4.87685000000002 > 128.46906 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7688 3.1285 2.2386 C 0 0 0.0206 2.2765 1.3041 C 0 0 1.0111 1.5358 0.6891 N 0 0 2.2644 1.7607 1.1995 C 0 0 2.0888 2.8372 2.1770 C 0 0 3.4147 1.1395 0.9025 C 0 0 3.4127 -0.0386 0.0062 C 0 0 2.4894 -0.9567 -0.0242 N 0 0 2.9229 -1.8870 -0.9414 C 0 0 4.1940 -1.4271 -1.4786 C 0 0 4.5557 -0.2741 -0.8943 C 0 0 2.2976 -3.0387 -1.2423 C 0 0 1.0860 -3.4461 -0.6210 C 0 0 0.0082 -2.5946 -0.6793 N 0 0 -1.0803 -3.1267 -0.0292 C 0 0 -0.7235 -4.4033 0.3844 C 0 0 0.6519 -4.6006 0.0119 C 0 0 -2.3007 -2.3991 0.0363 C 0 0 -2.3955 -1.0609 0.1242 C 0 0 -1.4081 -0.1199 0.2045 N 0 0 -1.7967 1.2527 -0.0645 C 0 0 3 0 0 0 -3.3204 1.0942 -0.4060 C 0 0 2 0 0 0 -3.7193 -0.3259 0.1039 C 0 0 2 0 0 0 -1.3134 2.1747 1.0649 C 0 0 5.7311 0.6102 -1.1060 C 0 0 6.8684 0.2875 -0.1487 C 0 0 4.9506 -2.1821 -2.5189 C 0 0 1.4051 -5.7947 0.2569 C 0 0 2.7354 -5.9121 0.3550 C 0 0 -1.5988 -5.3809 1.0921 C 0 0 3.2256 3.4602 2.9127 C 0 0 0.2651 4.2163 3.0747 C 0 0 0.1810 4.1791 4.2910 O 0 0 -0.0545 5.2756 2.2984 O 0 0 -2.3607 2.9608 1.8172 C 0 0 -2.7826 4.1882 1.0411 C 0 0 -3.7397 4.8628 1.7294 O 0 0 -2.3485 4.5499 -0.0423 O 0 0 -3.5235 1.2246 -1.9359 C 0 0 -4.9957 1.2861 -2.3361 C 0 0 -5.1264 1.4649 -3.8241 C 0 0 -5.0791 2.7761 -4.1645 O 0 0 -5.2344 0.5514 -4.6294 O 0 0 -4.4223 -0.8144 -0.5786 H 0 0 -4.3438 -0.2873 1.4984 C 0 0 -3.9405 1.8658 0.0573 H 0 0 0.8415 0.8780 -0.0554 H 0 0 4.3585 1.4310 1.3484 H 0 0 2.7498 -3.7398 -1.9381 H 0 0 0.0201 -1.6944 -1.1398 H 0 0 -3.2188 -2.9816 0.0156 H 0 0 -0.4498 -0.3947 0.3648 H 0 0 -1.2747 1.5863 -0.9719 H 0 0 5.4401 1.6607 -0.9929 H 0 0 6.0946 0.5155 -2.1357 H 0 0 7.2188 -0.7414 -0.2840 H 0 0 6.5629 0.4075 0.8957 H 0 0 7.7152 0.9572 -0.3304 H 0 0 5.1990 -3.1873 -2.1624 H 0 0 5.8922 -1.6917 -2.7832 H 0 0 4.3589 -2.2731 -3.4358 H 0 0 0.8319 -6.7077 0.4085 H 0 0 3.1792 -6.8819 0.5573 H 0 0 3.4125 -5.0721 0.2592 H 0 0 -2.5216 -4.9156 1.4518 H 0 0 -1.0840 -5.8018 1.9619 H 0 0 -1.8712 -6.1998 0.4187 H 0 0 3.7317 2.7175 3.5382 H 0 0 2.9013 4.2737 3.5681 H 0 0 3.9546 3.8789 2.2109 H 0 0 -0.3877 6.0310 2.8281 H 0 0 -2.0060 3.2759 2.8000 H 0 0 -3.2384 2.3418 2.0173 H 0 0 -4.0331 5.6669 1.2504 H 0 0 -3.0288 0.3975 -2.4611 H 0 0 -3.0348 2.1447 -2.2831 H 0 0 -5.5108 2.1110 -1.8303 H 0 0 -5.5339 0.3724 -2.0650 H 0 0 -5.1503 2.9041 -5.1344 H 0 0 -5.2315 0.3536 1.5062 H 0 0 -3.6456 0.0841 2.2555 H 0 0 -4.6563 -1.2910 1.8081 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 82 > 4.89178000000001 > 128.48399 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6688 3.1432 2.3488 C 0 0 -0.1212 2.3081 1.4338 C 0 0 0.8397 1.5847 0.7546 N 0 0 2.1160 1.8058 1.2049 C 0 0 1.9863 2.8662 2.2070 C 0 0 3.2513 1.1921 0.8416 C 0 0 3.2064 0.0279 -0.0723 C 0 0 2.2826 -0.8904 -0.0705 N 0 0 2.6767 -1.8134 -1.0120 C 0 0 3.9277 -1.3525 -1.5953 C 0 0 4.3047 -0.1939 -1.0315 C 0 0 2.0398 -2.9635 -1.2945 C 0 0 0.8530 -3.3753 -0.6296 C 0 0 -0.2271 -2.5244 -0.6408 N 0 0 -1.2903 -3.0636 0.0447 C 0 0 -0.9174 -4.3430 0.4340 C 0 0 0.4442 -4.5347 0.0110 C 0 0 -2.5080 -2.3374 0.1599 C 0 0 -2.5976 -1.0011 0.2776 C 0 0 -1.6042 -0.0642 0.3478 N 0 0 -1.9946 1.3159 0.1212 C 0 0 3 0 0 0 -3.5261 1.1696 -0.1716 C 0 0 2 0 0 0 -3.9203 -0.2629 0.3008 C 0 0 2 0 0 0 -1.4648 2.2065 1.2561 C 0 0 5.4962 0.6683 -1.2481 C 0 0 5.1683 1.8988 -2.0807 C 0 0 4.6396 -2.1079 -2.6666 C 0 0 1.2079 -5.7290 0.2207 C 0 0 2.5409 -5.8447 0.2709 C 0 0 -1.7653 -5.3283 1.1639 C 0 0 3.1587 3.4940 2.8804 C 0 0 0.1931 4.2213 3.2146 C 0 0 -0.2392 5.2912 2.8194 O 0 0 0.2954 3.8478 4.5101 O 0 0 -2.4763 2.9636 2.0827 C 0 0 -2.9212 4.2243 1.3767 C 0 0 -3.8743 4.8531 2.1124 O 0 0 -2.5041 4.6469 0.3088 O 0 0 -3.8503 1.4002 -1.6713 C 0 0 -3.2200 0.4236 -2.6698 C 0 0 -3.5617 0.7887 -4.0946 C 0 0 -2.9836 -0.0916 -4.9520 O 0 0 -4.2538 1.7292 -4.4538 O 0 0 -4.6471 -0.7140 -0.3847 H 0 0 -4.5183 -0.2655 1.7080 C 0 0 -4.1218 1.9169 0.3599 H 0 0 0.6345 0.9361 0.0109 H 0 0 4.2150 1.4775 1.2468 H 0 0 2.4645 -3.6608 -2.0111 H 0 0 -0.2337 -1.6203 -1.0936 H 0 0 -3.4270 -2.9187 0.1513 H 0 0 -0.6422 -0.3461 0.4689 H 0 0 -1.5052 1.6781 -0.7925 H 0 0 6.2902 0.1054 -1.7510 H 0 0 5.9201 0.9748 -0.2855 H 0 0 4.4210 2.5309 -1.5904 H 0 0 4.7822 1.6172 -3.0663 H 0 0 6.0695 2.5018 -2.2320 H 0 0 4.9539 -3.0911 -2.3009 H 0 0 5.5345 -1.5868 -3.0183 H 0 0 3.9884 -2.2508 -3.5355 H 0 0 0.6418 -6.6438 0.3867 H 0 0 2.9930 -6.8151 0.4511 H 0 0 3.2129 -5.0029 0.1569 H 0 0 -2.6748 -4.8675 1.5614 H 0 0 -1.2185 -5.7568 2.0101 H 0 0 -2.0615 -6.1413 0.4933 H 0 0 3.6990 2.7539 3.4796 H 0 0 2.8673 4.3092 3.5492 H 0 0 3.8485 3.9134 2.1405 H 0 0 -0.0203 4.5491 5.1189 H 0 0 -2.0803 3.2341 3.0635 H 0 0 -3.3482 2.3398 2.2925 H 0 0 -4.1812 5.6787 1.6807 H 0 0 -3.5523 2.4246 -1.9323 H 0 0 -4.9415 1.3683 -1.7937 H 0 0 -3.5903 -0.5912 -2.4947 H 0 0 -2.1294 0.4295 -2.5805 H 0 0 -3.1896 0.1221 -5.8869 H 0 0 -5.4048 0.3756 1.7522 H 0 0 -3.8054 0.0839 2.4619 H 0 0 -4.8257 -1.2777 1.9941 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 83 > 4.91040000000001 > 128.50261 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6346 3.1194 2.0438 C 0 0 -0.0655 2.1567 1.1832 C 0 0 0.9612 1.4402 0.5974 N 0 0 2.2042 1.7916 1.0643 C 0 0 1.9710 2.9315 1.9551 C 0 0 3.3956 1.2252 0.8262 C 0 0 3.4983 -0.0446 0.0743 C 0 0 2.6068 -0.9934 0.0823 N 0 0 3.1586 -2.0235 -0.6432 C 0 0 4.4657 -1.5928 -1.1141 C 0 0 4.7252 -0.3469 -0.6879 C 0 0 2.6035 -3.2334 -0.8268 C 0 0 1.3331 -3.5976 -0.3038 C 0 0 0.2611 -2.7788 -0.5717 N 0 0 -0.9054 -3.3257 -0.0932 C 0 0 -0.5834 -4.5309 0.5109 C 0 0 0.8398 -4.6954 0.3858 C 0 0 -2.1341 -2.6796 -0.3832 C 0 0 -2.3494 -1.3614 -0.2293 C 0 0 -1.5243 -0.4038 0.2967 N 0 0 -1.8464 0.9557 -0.0834 C 0 0 3 0 0 0 -3.3512 0.8406 -0.4825 C 0 0 2 0 0 0 -3.6036 -0.6793 -0.7470 C 0 0 2 0 0 0 -1.3935 1.9434 0.9998 C 0 0 5.9101 0.5320 -0.8731 C 0 0 5.6577 1.6248 -1.9013 C 0 0 5.3414 -2.4602 -1.9546 C 0 0 1.5803 -5.8254 0.8629 C 0 0 2.8817 -5.8693 1.1750 C 0 0 -1.5370 -5.4810 1.1497 C 0 0 3.0725 3.7022 2.6000 C 0 0 0.0610 4.2268 2.8075 C 0 0 -0.4112 5.2398 2.3198 O 0 0 0.1307 3.9529 4.1300 O 0 0 -2.4617 2.6082 1.8374 C 0 0 -3.0618 3.8019 1.1334 C 0 0 -4.2839 4.0851 1.6524 O 0 0 -2.5323 4.4630 0.2525 O 0 0 -3.6625 1.7101 -1.7163 C 0 0 -5.1475 1.7485 -2.0619 C 0 0 -5.4124 2.7465 -3.1560 C 0 0 -5.0552 2.2509 -4.3661 O 0 0 -5.8769 3.8641 -2.9834 O 0 0 -3.6936 -0.8699 -1.8239 H 0 0 -4.8685 -1.1657 -0.0369 C 0 0 -4.0058 1.1636 0.3316 H 0 0 0.8132 0.6665 -0.0328 H 0 0 4.3093 1.6261 1.2501 H 0 0 3.1500 -4.0077 -1.3582 H 0 0 0.3169 -1.9163 -1.0971 H 0 0 -2.9217 -3.3006 -0.8022 H 0 0 -0.6177 -0.6592 0.6672 H 0 0 -1.2790 1.1865 -0.9969 H 0 0 6.7775 -0.0561 -1.1927 H 0 0 6.1997 0.9823 0.0826 H 0 0 4.8389 2.2846 -1.5966 H 0 0 5.4055 1.1977 -2.8779 H 0 0 6.5549 2.2399 -2.0245 H 0 0 6.2592 -1.9513 -2.2625 H 0 0 4.8203 -2.7634 -2.8691 H 0 0 5.6335 -3.3610 -1.4047 H 0 0 1.0187 -6.7448 1.0185 H 0 0 3.3193 -6.7926 1.5417 H 0 0 3.5373 -5.0104 1.0977 H 0 0 -1.1854 -5.7681 2.1460 H 0 0 -1.6356 -6.3855 0.5409 H 0 0 -2.5321 -5.0403 1.2657 H 0 0 3.6400 3.0629 3.2841 H 0 0 2.7018 4.5540 3.1780 H 0 0 3.7584 4.0989 1.8441 H 0 0 -0.2486 4.6758 4.6739 H 0 0 -2.0823 2.9429 2.8053 H 0 0 -3.2422 1.8829 2.0882 H 0 0 -4.6882 4.8694 1.2239 H 0 0 -3.0950 1.3459 -2.5827 H 0 0 -3.3123 2.7332 -1.5417 H 0 0 -5.7417 2.0432 -1.1891 H 0 0 -5.5196 0.7703 -2.3844 H 0 0 -5.2172 2.8960 -5.0870 H 0 0 -5.7450 -0.5967 -0.3619 H 0 0 -4.7836 -1.0598 1.0506 H 0 0 -5.0633 -2.2211 -0.2548 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 84 > 4.95872 > 128.55093 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3960 3.2000 2.0489 C 0 0 -0.9198 1.9774 1.4173 C 0 0 0.2186 1.3569 0.9317 N 0 0 1.3791 2.0373 1.2282 C 0 0 0.9465 3.2516 1.9265 C 0 0 2.6677 1.7397 1.0054 C 0 0 3.1432 0.4767 0.4015 C 0 0 2.4118 -0.5532 0.0943 N 0 0 3.2904 -1.5035 -0.3762 C 0 0 4.6294 -0.9406 -0.3398 C 0 0 4.5919 0.3082 0.1468 C 0 0 2.9750 -2.7476 -0.7717 C 0 0 1.6573 -3.2803 -0.7981 C 0 0 0.5898 -2.4513 -1.0468 N 0 0 -0.5715 -3.1731 -1.1206 C 0 0 -0.2653 -4.5053 -0.8844 C 0 0 1.1558 -4.5716 -0.7032 C 0 0 -1.7674 -2.5170 -1.4879 C 0 0 -2.2448 -1.4065 -0.9044 C 0 0 -1.7700 -0.6579 0.1540 N 0 0 -2.7297 0.3260 0.6215 C 0 0 3 0 0 0 -3.5444 0.6003 -0.6843 C 0 0 2 0 0 0 -3.5637 -0.7953 -1.3665 C 0 0 2 0 0 0 -2.2090 1.5633 1.3422 C 0 0 5.6814 1.3002 0.3520 C 0 0 6.2060 1.2854 1.7804 C 0 0 5.8378 -1.6955 -0.7837 C 0 0 1.9810 -5.7163 -0.4609 C 0 0 1.7843 -6.9542 -0.9308 C 0 0 -1.2479 -5.6244 -0.8450 C 0 0 1.8835 4.3186 2.3877 C 0 0 -1.1229 4.2985 2.6821 C 0 0 -1.6500 5.2216 2.0839 O 0 0 -1.0889 4.1501 4.0254 O 0 0 -3.3669 2.3143 1.9933 C 0 0 -3.4616 2.1140 3.4900 C 0 0 -3.0046 0.9055 3.8939 O 0 0 -3.9583 2.9331 4.2528 O 0 0 -2.9063 1.6816 -1.5890 C 0 0 -3.7752 2.0300 -2.7969 C 0 0 -3.1926 3.1983 -3.5453 C 0 0 -2.1685 2.8058 -4.3419 O 0 0 -3.5772 4.3543 -3.4430 O 0 0 -3.5850 -0.7138 -2.4578 H 0 0 -4.7679 -1.6244 -0.9119 C 0 0 -4.5616 0.9257 -0.4326 H 0 0 0.2086 0.4807 0.4336 H 0 0 3.4368 2.4321 1.3292 H 0 0 3.7686 -3.4245 -1.0775 H 0 0 0.6583 -1.4543 -1.2035 H 0 0 -2.3535 -2.9855 -2.2752 H 0 0 -1.0407 -1.0346 0.7470 H 0 0 -3.3801 -0.2055 1.3312 H 0 0 5.3355 2.3063 0.0908 H 0 0 6.5141 1.0970 -0.3308 H 0 0 6.6174 0.3036 2.0397 H 0 0 5.4194 1.5248 2.5033 H 0 0 7.0048 2.0251 1.8958 H 0 0 6.7592 -1.1209 -0.6528 H 0 0 5.7617 -1.9567 -1.8444 H 0 0 5.9511 -2.6178 -0.2041 H 0 0 2.8780 -5.5609 0.1359 H 0 0 2.4906 -7.7430 -0.6938 H 0 0 0.9476 -7.2133 -1.5684 H 0 0 -0.9874 -6.3504 -0.0686 H 0 0 -1.2804 -6.1365 -1.8117 H 0 0 -2.2561 -5.2614 -0.6193 H 0 0 2.5826 3.9211 3.1311 H 0 0 1.3625 5.1624 2.8500 H 0 0 2.4579 4.7178 1.5449 H 0 0 -1.5585 4.8779 4.4856 H 0 0 -4.3296 1.9875 1.5837 H 0 0 -3.3141 3.3807 1.7659 H 0 0 -3.1023 0.7826 4.8621 H 0 0 -1.9110 1.3662 -1.9263 H 0 0 -2.7562 2.6030 -1.0141 H 0 0 -4.7871 2.3071 -2.4787 H 0 0 -3.8837 1.1917 -3.4919 H 0 0 -1.7758 3.5606 -4.8299 H 0 0 -5.7022 -1.1249 -1.1908 H 0 0 -4.7786 -1.7785 0.1725 H 0 0 -4.7661 -2.6117 -1.3868 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 85 > 4.99449000000001 > 128.5867 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.8371 3.6419 1.6174 C 0 0 0.1494 2.6544 0.7647 C 0 0 1.0777 1.6369 0.6511 N 0 0 2.2862 1.9272 1.2427 C 0 0 2.0902 3.2216 1.9004 C 0 0 3.4377 1.2385 1.2501 C 0 0 3.5715 -0.0745 0.5855 C 0 0 2.5980 -0.9016 0.3498 N 0 0 3.1730 -2.0024 -0.2400 C 0 0 4.6032 -1.7551 -0.3434 C 0 0 4.9061 -0.5565 0.1789 C 0 0 2.5259 -3.1103 -0.6420 C 0 0 1.1219 -3.3414 -0.5262 C 0 0 0.2980 -2.3845 0.0167 N 0 0 -1.0120 -2.7818 -0.0065 C 0 0 -1.0460 -4.0726 -0.5172 C 0 0 0.3042 -4.4098 -0.8761 C 0 0 -2.0175 -1.9235 0.5067 C 0 0 -2.0563 -0.5894 0.3449 C 0 0 -1.2145 0.2647 -0.3332 N 0 0 -1.7595 1.5915 -0.6005 C 0 0 3 0 0 0 -3.2749 1.3516 -0.2561 C 0 0 2 0 0 0 -3.2525 0.2206 0.8035 C 0 0 2 0 0 0 -1.0733 2.7374 0.1772 C 0 0 6.2005 0.1673 0.2803 C 0 0 6.8797 -0.0627 1.6220 C 0 0 5.5520 -2.7363 -0.9458 C 0 0 0.7971 -5.6182 -1.4666 C 0 0 0.1600 -6.3868 -2.3585 C 0 0 -2.2643 -4.9196 -0.6606 C 0 0 3.1154 3.8429 2.7895 C 0 0 0.2559 4.8063 2.2893 C 0 0 -0.6594 4.7559 3.0948 O 0 0 0.8598 5.9387 1.8624 O 0 0 -1.8725 4.0380 0.1598 C 0 0 -2.2737 4.4387 -1.2442 C 0 0 -3.5261 4.9607 -1.2507 O 0 0 -1.5669 4.3594 -2.2386 O 0 0 -4.0362 0.9700 -1.5561 C 0 0 -5.5395 0.7499 -1.3620 C 0 0 -5.9184 -0.6958 -1.1432 C 0 0 -7.1751 -0.7773 -0.6355 O 0 0 -5.2297 -1.6708 -1.4032 O 0 0 -4.1734 -0.3671 0.7813 H 0 0 -3.0677 0.7440 2.2285 C 0 0 -3.7696 2.2374 0.1504 H 0 0 0.9349 0.8169 0.0836 H 0 0 4.3164 1.6288 1.7513 H 0 0 3.1039 -3.9106 -1.0968 H 0 0 0.6149 -1.4961 0.3793 H 0 0 -2.8554 -2.4030 1.0075 H 0 0 -0.4728 -0.1151 -0.9081 H 0 0 -1.6376 1.7997 -1.6698 H 0 0 6.0486 1.2406 0.1204 H 0 0 6.8779 -0.1533 -0.5193 H 0 0 7.0992 -1.1248 1.7765 H 0 0 6.2563 0.2793 2.4543 H 0 0 7.8263 0.4856 1.6632 H 0 0 5.5103 -3.6917 -0.4122 H 0 0 6.5889 -2.3904 -0.9036 H 0 0 5.3070 -2.9130 -1.9983 H 0 0 1.8019 -5.9310 -1.1893 H 0 0 0.6412 -7.2776 -2.7493 H 0 0 -0.8285 -6.1517 -2.7347 H 0 0 -3.0655 -4.5925 0.0093 H 0 0 -2.0480 -5.9639 -0.4143 H 0 0 -2.6423 -4.8695 -1.6865 H 0 0 3.4166 3.1452 3.5781 H 0 0 2.7500 4.7462 3.2861 H 0 0 4.0034 4.1217 2.2127 H 0 0 0.4798 6.7372 2.2866 H 0 0 -1.3139 4.9020 0.5159 H 0 0 -2.7519 3.9455 0.8040 H 0 0 -3.7963 5.2484 -2.1487 H 0 0 -3.5700 0.1050 -2.0424 H 0 0 -3.9202 1.8097 -2.2547 H 0 0 -6.0650 1.0691 -2.2700 H 0 0 -5.9073 1.3537 -0.5251 H 0 0 -7.4526 -1.7078 -0.4964 H 0 0 -3.8830 1.4250 2.4946 H 0 0 -2.1233 1.2780 2.3668 H 0 0 -3.0794 -0.0854 2.9445 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 86 > 5.01497000000001 > 128.60718 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4339 2.8663 2.6623 C 0 0 -1.0037 1.8221 1.7894 C 0 0 0.1171 1.2227 1.2432 N 0 0 1.3001 1.7967 1.6496 C 0 0 0.9135 2.8592 2.5811 C 0 0 2.5724 1.5195 1.3294 C 0 0 2.9801 0.4170 0.4328 C 0 0 2.2342 -0.5777 0.0523 N 0 0 3.0534 -1.3817 -0.7077 C 0 0 4.3705 -0.7698 -0.7593 C 0 0 4.3748 0.3753 -0.0616 C 0 0 2.7091 -2.5497 -1.2736 C 0 0 1.4100 -3.1207 -1.2070 C 0 0 0.3076 -2.3053 -1.2961 N 0 0 -0.8403 -3.0525 -1.3177 C 0 0 -0.4840 -4.3894 -1.2062 C 0 0 0.9493 -4.4291 -1.1569 C 0 0 -2.0818 -2.4101 -1.5286 C 0 0 -2.5118 -1.3244 -0.8665 C 0 0 -1.9333 -0.5921 0.1541 N 0 0 -2.8527 0.3653 0.7407 C 0 0 3 0 0 0 -3.7990 0.6578 -0.4610 C 0 0 2 0 0 0 -3.8828 -0.7222 -1.1693 C 0 0 2 0 0 0 -2.3099 1.5276 1.5680 C 0 0 5.4674 1.3510 0.2002 C 0 0 5.3347 2.6032 -0.6541 C 0 0 5.5092 -1.3719 -1.5133 C 0 0 1.8236 -5.5600 -1.0676 C 0 0 1.5979 -6.7897 -1.5457 C 0 0 -1.4357 -5.5350 -1.1612 C 0 0 1.8994 3.7091 3.3130 C 0 0 -1.1089 3.7648 3.5993 C 0 0 -1.5506 3.4334 4.6870 O 0 0 -1.1332 5.0198 3.0961 O 0 0 -3.4512 2.2550 2.2776 C 0 0 -3.7183 3.6507 1.7554 C 0 0 -4.8496 4.1443 2.3244 O 0 0 -3.0352 4.2820 0.9642 O 0 0 -3.4122 1.8010 -1.4322 C 0 0 -2.2561 1.6209 -2.4178 C 0 0 -0.8798 1.8433 -1.8498 C 0 0 -0.6859 3.1090 -1.4048 O 0 0 -0.0040 0.9878 -1.8377 O 0 0 -4.0433 -0.6052 -2.2472 H 0 0 -5.0165 -1.5836 -0.6040 C 0 0 -4.7861 0.9309 -0.0629 H 0 0 0.0783 0.4875 0.5551 H 0 0 3.3741 2.1096 1.7593 H 0 0 3.4607 -3.1314 -1.8010 H 0 0 0.3414 -1.2984 -1.3878 H 0 0 -2.7427 -2.8671 -2.2619 H 0 0 -1.1590 -0.9921 0.6695 H 0 0 -3.4329 -0.2269 1.4663 H 0 0 6.4440 0.8958 0.0019 H 0 0 5.4886 1.6227 1.2612 H 0 0 4.3988 3.1338 -0.4520 H 0 0 5.3629 2.3576 -1.7212 H 0 0 6.1610 3.2903 -0.4451 H 0 0 5.7795 -2.3451 -1.0904 H 0 0 6.4044 -0.7443 -1.4897 H 0 0 5.2439 -1.5105 -2.5669 H 0 0 2.7882 -5.3991 -0.5889 H 0 0 2.3498 -7.5634 -1.4271 H 0 0 0.6920 -7.0584 -2.0750 H 0 0 -1.1118 -6.2862 -0.4341 H 0 0 -1.5125 -6.0048 -2.1466 H 0 0 -2.4383 -5.2113 -0.8628 H 0 0 1.4200 4.4086 4.0040 H 0 0 2.4920 4.3021 2.6086 H 0 0 2.5792 3.0881 3.9059 H 0 0 -1.5680 5.6511 3.7081 H 0 0 -3.2720 2.2914 3.3545 H 0 0 -4.3851 1.6903 2.1625 H 0 0 -5.0448 5.0543 2.0144 H 0 0 -3.2755 2.7227 -0.8677 H 0 0 -4.3045 1.9777 -2.0502 H 0 0 -2.3688 2.3469 -3.2340 H 0 0 -2.2788 0.6420 -2.9048 H 0 0 -1.4506 3.7136 -1.5104 H 0 0 -5.9822 -1.0880 -0.7508 H 0 0 -4.8969 -1.7778 0.4671 H 0 0 -5.0616 -2.5525 -1.1131 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 87 > 5.02692000000002 > 128.61913 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5778 3.3713 1.6031 C 0 0 -0.1826 2.3678 0.8437 C 0 0 0.8050 1.5880 0.2697 N 0 0 2.0781 1.9805 0.6082 C 0 0 1.9046 3.1751 1.4378 C 0 0 3.2568 1.4101 0.3207 C 0 0 3.3263 0.0779 -0.3158 C 0 0 2.4433 -0.8666 -0.1690 N 0 0 2.9618 -1.9607 -0.8214 C 0 0 4.2325 -1.5726 -1.4111 C 0 0 4.5138 -0.2963 -1.1062 C 0 0 2.4055 -3.1834 -0.8477 C 0 0 1.1721 -3.4843 -0.2091 C 0 0 0.0861 -2.6909 -0.4964 N 0 0 -1.0472 -3.1724 0.1116 C 0 0 -0.6881 -4.3039 0.8268 C 0 0 0.7240 -4.4940 0.6295 C 0 0 -2.2907 -2.5596 -0.1839 C 0 0 -2.5024 -1.2320 -0.1775 C 0 0 -1.6614 -0.2156 0.2023 N 0 0 -2.0639 1.1113 -0.2344 C 0 0 3 0 0 0 -3.6014 0.9078 -0.3992 C 0 0 2 0 0 0 -3.7779 -0.6090 -0.7215 C 0 0 2 0 0 0 -1.5241 2.1965 0.7108 C 0 0 5.6567 0.5748 -1.4849 C 0 0 6.7770 0.5276 -0.4567 C 0 0 5.0667 -2.5084 -2.2189 C 0 0 1.4923 -5.5700 1.1816 C 0 0 2.8132 -5.5961 1.4001 C 0 0 -1.6003 -5.1692 1.6263 C 0 0 3.0445 3.9455 2.0134 C 0 0 0.0779 4.4513 2.4500 C 0 0 -0.0105 5.6194 2.1102 O 0 0 -0.2373 3.9610 3.6696 O 0 0 -2.5401 3.0643 1.4218 C 0 0 -2.9480 2.4434 2.7391 C 0 0 -3.8584 3.2372 3.3608 O 0 0 -2.5417 1.3895 3.2052 O 0 0 -4.2970 1.8188 -1.4342 C 0 0 -3.6671 1.8601 -2.8295 C 0 0 -4.5192 2.6403 -3.8022 C 0 0 -3.9792 2.5795 -5.0466 O 0 0 -5.5420 3.2535 -3.5368 O 0 0 -3.7999 -0.7720 -1.8048 H 0 0 -5.0661 -1.1626 -0.1118 C 0 0 -4.0932 1.0835 0.5671 H 0 0 0.6169 0.7916 -0.3200 H 0 0 4.1937 1.8530 0.6394 H 0 0 2.9213 -4.0085 -1.3309 H 0 0 0.1091 -1.8929 -1.1174 H 0 0 -3.0907 -3.2254 -0.4963 H 0 0 -0.7380 -0.4202 0.5615 H 0 0 -1.6157 1.2785 -1.2209 H 0 0 5.3179 1.6088 -1.6155 H 0 0 6.0554 0.2712 -2.4598 H 0 0 7.1763 -0.4871 -0.3534 H 0 0 6.4345 0.8591 0.5288 H 0 0 7.5986 1.1822 -0.7649 H 0 0 5.9934 -2.0417 -2.5659 H 0 0 4.5181 -2.8478 -3.1037 H 0 0 5.3487 -3.3847 -1.6257 H 0 0 0.9390 -6.4567 1.4855 H 0 0 3.2714 -6.4764 1.8399 H 0 0 3.4665 -4.7622 1.1737 H 0 0 -2.5872 -4.7125 1.7505 H 0 0 -1.1887 -5.3424 2.6259 H 0 0 -1.7342 -6.1367 1.1320 H 0 0 3.6550 3.3068 2.6603 H 0 0 2.7109 4.7950 2.6167 H 0 0 3.6804 4.3426 1.2153 H 0 0 -0.5672 4.6611 4.2723 H 0 0 -3.4326 3.2172 0.8156 H 0 0 -2.1619 4.0694 1.6088 H 0 0 -4.1431 2.8598 4.2203 H 0 0 -4.3340 2.8453 -1.0534 H 0 0 -5.3455 1.5059 -1.5211 H 0 0 -3.5467 0.8497 -3.2303 H 0 0 -2.6897 2.3511 -2.7892 H 0 0 -4.5118 3.0817 -5.6997 H 0 0 -5.9371 -0.6006 -0.4641 H 0 0 -5.0480 -1.1078 0.9825 H 0 0 -5.2191 -2.2101 -0.3911 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 88 > 5.05323000000001 > 128.64544 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4354 3.3358 1.3869 C 0 0 -0.2279 2.2938 0.5907 C 0 0 0.8222 1.5024 0.1659 N 0 0 2.0479 1.9243 0.6183 C 0 0 1.7737 3.1394 1.3883 C 0 0 3.2524 1.3618 0.4442 C 0 0 3.3713 0.0343 -0.1967 C 0 0 2.5077 -0.9322 -0.0760 N 0 0 3.0512 -1.9996 -0.7523 C 0 0 4.3220 -1.5738 -1.3162 C 0 0 4.5762 -0.3002 -0.9774 C 0 0 2.5115 -3.2278 -0.8259 C 0 0 1.2811 -3.5663 -0.2006 C 0 0 0.1711 -2.8113 -0.5014 N 0 0 -0.9437 -3.2999 0.1367 C 0 0 -0.5525 -4.4239 0.8496 C 0 0 0.8611 -4.5844 0.6413 C 0 0 -2.2073 -2.6981 -0.1007 C 0 0 -2.4205 -1.3738 -0.1942 C 0 0 -1.5486 -0.3351 -0.0303 N 0 0 -1.9467 0.9326 -0.6147 C 0 0 3 0 0 0 -3.4465 0.6749 -0.9943 C 0 0 2 0 0 0 -3.7622 -0.8010 -0.5872 C 0 0 2 0 0 0 -1.5415 2.1014 0.3001 C 0 0 5.7023 0.6047 -1.3253 C 0 0 6.8004 0.5829 -0.2729 C 0 0 5.1806 -2.4747 -2.1381 C 0 0 1.6587 -5.6356 1.1989 C 0 0 2.9772 -5.6171 1.4326 C 0 0 -1.4338 -5.3003 1.6723 C 0 0 2.8373 3.9262 2.0757 C 0 0 -0.1802 4.4188 2.1505 C 0 0 -0.7420 4.2807 3.2245 O 0 0 -0.0375 5.5858 1.4826 O 0 0 -2.6386 3.0301 0.7655 C 0 0 -3.3141 2.4773 1.9983 C 0 0 -4.5097 3.0917 2.1900 O 0 0 -2.8621 1.6289 2.7529 O 0 0 -3.6957 0.8663 -2.5106 C 0 0 -3.5368 2.3084 -2.9978 C 0 0 -4.6684 3.2062 -2.5600 C 0 0 -4.3394 4.5070 -2.7663 O 0 0 -5.7424 2.8436 -2.1046 O 0 0 -4.1774 -1.3594 -1.4356 H 0 0 -4.7620 -0.8578 0.5687 C 0 0 -4.1358 1.3329 -0.4614 H 0 0 0.7131 0.7035 -0.4395 H 0 0 4.1584 1.8151 0.8292 H 0 0 3.0429 -4.0303 -1.3296 H 0 0 0.1727 -2.0190 -1.1299 H 0 0 -3.0500 -3.3727 -0.2324 H 0 0 -0.6049 -0.5106 0.2875 H 0 0 -1.3764 1.0543 -1.5458 H 0 0 5.3368 1.6296 -1.4566 H 0 0 6.1309 0.3196 -2.2929 H 0 0 7.2245 -0.4212 -0.1648 H 0 0 6.4275 0.9007 0.7060 H 0 0 7.6104 1.2610 -0.5603 H 0 0 5.4685 -3.3626 -1.5652 H 0 0 6.1043 -1.9853 -2.4608 H 0 0 4.6479 -2.7983 -3.0384 H 0 0 1.1317 -6.5405 1.4958 H 0 0 3.4596 -6.4818 1.8775 H 0 0 3.6040 -4.7608 1.2156 H 0 0 -2.4236 -4.8577 1.8207 H 0 0 -0.9962 -5.4662 2.6621 H 0 0 -1.5657 -6.2705 1.1828 H 0 0 3.3801 3.2996 2.7911 H 0 0 2.4322 4.7770 2.6318 H 0 0 3.5522 4.3225 1.3470 H 0 0 -0.4454 6.3361 1.9653 H 0 0 -3.3715 3.1860 -0.0288 H 0 0 -2.2777 4.0322 0.9963 H 0 0 -4.9630 2.7604 2.9945 H 0 0 -4.7057 0.5134 -2.7556 H 0 0 -3.0010 0.2290 -3.0730 H 0 0 -3.5305 2.3133 -4.0939 H 0 0 -2.5894 2.7314 -2.6494 H 0 0 -5.0632 5.1120 -2.4975 H 0 0 -5.7046 -0.3775 0.2848 H 0 0 -4.3803 -0.3534 1.4622 H 0 0 -4.9872 -1.8943 0.8422 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 89 > 5.09078 > 128.68299 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.6107 3.1565 2.0750 C 0 0 -1.1134 1.9290 1.4346 C 0 0 0.0413 1.3067 0.9922 N 0 0 1.1897 2.0002 1.3027 C 0 0 0.7344 3.2139 1.9866 C 0 0 2.4833 1.7168 1.0911 C 0 0 2.9753 0.4675 0.4716 C 0 0 2.2563 -0.5676 0.1529 N 0 0 3.1463 -1.5000 -0.3313 C 0 0 4.4788 -0.9214 -0.2879 C 0 0 4.4250 0.3245 0.2046 C 0 0 2.8462 -2.7429 -0.7418 C 0 0 1.5343 -3.2896 -0.7789 C 0 0 0.4620 -2.4728 -1.0471 N 0 0 -0.6907 -3.2073 -1.1302 C 0 0 -0.3735 -4.5355 -0.8844 C 0 0 1.0453 -4.5857 -0.6788 C 0 0 -1.8910 -2.5663 -1.5103 C 0 0 -2.3904 -1.4652 -0.9272 C 0 0 -1.9296 -0.7110 0.1342 N 0 0 -2.8983 0.2638 0.5995 C 0 0 3 0 0 0 -3.7390 0.5076 -0.6929 C 0 0 2 0 0 0 -3.7179 -0.8758 -1.3940 C 0 0 2 0 0 0 -2.3992 1.5135 1.3163 C 0 0 5.5076 1.3108 0.4690 C 0 0 5.5783 2.3869 -0.6045 C 0 0 5.6921 -1.6549 -0.7546 C 0 0 1.8813 -5.7173 -0.4098 C 0 0 1.6858 -6.9753 -0.8233 C 0 0 -1.3460 -5.6640 -0.8556 C 0 0 1.6551 4.2866 2.4667 C 0 0 -1.3568 4.2527 2.6895 C 0 0 -1.8736 5.1731 2.0784 O 0 0 -1.3528 4.1063 4.0337 O 0 0 -3.5747 2.2704 1.9300 C 0 0 -3.7070 2.0933 3.4272 C 0 0 -3.2414 0.8995 3.8641 O 0 0 -4.2375 2.9167 4.1622 O 0 0 -3.2578 1.6554 -1.6151 C 0 0 -1.8880 1.4934 -2.2782 C 0 0 -1.5035 2.7202 -3.0696 C 0 0 -0.2454 2.5808 -3.5615 O 0 0 -2.2016 3.7040 -3.2627 O 0 0 -3.7446 -0.7650 -2.4843 H 0 0 -4.9032 -1.7423 -0.9581 C 0 0 -4.7684 0.7625 -0.4079 H 0 0 0.0491 0.4306 0.4943 H 0 0 3.2413 2.4191 1.4197 H 0 0 3.6483 -3.4079 -1.0522 H 0 0 0.5220 -1.4760 -1.2084 H 0 0 -2.4633 -3.0426 -2.3033 H 0 0 -1.1968 -1.0788 0.7281 H 0 0 -3.5325 -0.2746 1.3191 H 0 0 6.4795 0.8081 0.5241 H 0 0 5.3699 1.7723 1.4528 H 0 0 4.6455 2.9560 -0.6696 H 0 0 5.7787 1.9493 -1.5884 H 0 0 6.3859 3.0909 -0.3790 H 0 0 5.8651 -2.5441 -0.1395 H 0 0 6.5960 -1.0413 -0.7058 H 0 0 5.5756 -1.9690 -1.7974 H 0 0 2.7877 -5.5344 0.1648 H 0 0 2.4020 -7.7486 -0.5644 H 0 0 0.8403 -7.2698 -1.4328 H 0 0 -1.1116 -6.3645 -0.0480 H 0 0 -1.3320 -6.2030 -1.8081 H 0 0 -2.3672 -5.3077 -0.6855 H 0 0 2.3523 3.8907 3.2125 H 0 0 1.1208 5.1201 2.9321 H 0 0 2.2323 4.6994 1.6325 H 0 0 -1.8359 4.8323 4.4828 H 0 0 -4.5275 1.9356 1.5045 H 0 0 -3.5186 3.3334 1.6874 H 0 0 -3.3623 0.7917 4.8315 H 0 0 -3.2833 2.5989 -1.0558 H 0 0 -4.0058 1.7761 -2.4111 H 0 0 -1.8963 0.6459 -2.9710 H 0 0 -1.1122 1.3348 -1.5271 H 0 0 0.0302 3.3640 -4.0839 H 0 0 -5.8488 -1.2617 -1.2310 H 0 0 -4.9124 -1.9137 0.1238 H 0 0 -4.8762 -2.7207 -1.4499 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 90 > 5.11398 > 128.70619 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4492 2.9313 2.4802 C 0 0 -1.0056 1.7872 1.7346 C 0 0 0.1071 1.2382 1.1204 N 0 0 1.2737 1.9166 1.3930 C 0 0 0.8818 3.0206 2.2738 C 0 0 2.5401 1.6907 1.0140 C 0 0 2.9767 0.5252 0.2161 C 0 0 2.2677 -0.5306 -0.0532 N 0 0 3.1099 -1.3734 -0.7437 C 0 0 4.3962 -0.7135 -0.8858 C 0 0 4.3652 0.4891 -0.2940 C 0 0 2.8097 -2.6070 -1.1812 C 0 0 1.5390 -3.2248 -1.0304 C 0 0 0.4008 -2.4621 -1.1301 N 0 0 -0.7145 -3.2539 -1.0600 C 0 0 -0.3001 -4.5653 -0.8767 C 0 0 1.1351 -4.5446 -0.8781 C 0 0 -1.9824 -2.6684 -1.2733 C 0 0 -2.4406 -1.5796 -0.6364 C 0 0 -1.8820 -0.8052 0.3636 N 0 0 -2.8221 0.1561 0.9128 C 0 0 3 0 0 0 -3.7630 0.3945 -0.3046 C 0 0 2 0 0 0 -3.8180 -1.0092 -0.9676 C 0 0 2 0 0 0 -2.2972 1.3787 1.6597 C 0 0 5.4033 1.5503 -0.2002 C 0 0 6.1985 1.4622 1.0942 C 0 0 5.5515 -1.3364 -1.5957 C 0 0 2.0583 -5.6320 -0.7497 C 0 0 1.8679 -6.8980 -1.1407 C 0 0 -1.2018 -5.7417 -0.7260 C 0 0 1.8517 4.0014 2.8459 C 0 0 -1.1154 3.8566 3.3970 C 0 0 -1.4288 3.5940 4.5463 O 0 0 -1.2917 5.0538 2.7936 O 0 0 -3.4257 2.0413 2.4494 C 0 0 -3.8993 3.3622 1.8820 C 0 0 -5.0296 3.7580 2.5249 O 0 0 -3.3633 4.0201 1.0045 O 0 0 -3.3344 1.4885 -1.3120 C 0 0 -2.0074 1.3043 -2.0433 C 0 0 -1.7105 2.5120 -2.8916 C 0 0 -1.0733 3.4682 -2.1716 O 0 0 -2.0222 2.6330 -4.0675 O 0 0 -3.9636 -0.9244 -2.0512 H 0 0 -4.9442 -1.8683 -0.3865 C 0 0 -4.7577 0.6828 0.0609 H 0 0 0.0707 0.4344 0.5133 H 0 0 3.3246 2.3636 1.3428 H 0 0 3.5776 -3.2043 -1.6658 H 0 0 0.3883 -1.4630 -1.2888 H 0 0 -2.6280 -3.1619 -1.9964 H 0 0 -1.0824 -1.1506 0.8797 H 0 0 -3.3878 -0.4177 1.6629 H 0 0 4.9440 2.5412 -0.2894 H 0 0 6.0969 1.4779 -1.0459 H 0 0 6.7219 0.5031 1.1710 H 0 0 5.5541 1.5680 1.9727 H 0 0 6.9491 2.2584 1.1296 H 0 0 6.4416 -0.7009 -1.5798 H 0 0 5.3026 -1.5257 -2.6451 H 0 0 5.8274 -2.2862 -1.1250 H 0 0 3.0311 -5.4028 -0.3179 H 0 0 2.6549 -7.6323 -1.0018 H 0 0 0.9563 -7.2355 -1.6184 H 0 0 -0.8243 -6.4303 0.0359 H 0 0 -1.2899 -6.2777 -1.6760 H 0 0 -2.2070 -5.4382 -0.4152 H 0 0 2.6244 3.4868 3.4268 H 0 0 1.3742 4.7226 3.5157 H 0 0 2.3364 4.5719 2.0467 H 0 0 -1.7247 5.7031 3.3878 H 0 0 -3.1376 2.1726 3.4951 H 0 0 -4.3012 1.3793 2.4753 H 0 0 -5.3553 4.6204 2.1897 H 0 0 -3.3290 2.4568 -0.8085 H 0 0 -4.1272 1.5728 -2.0684 H 0 0 -2.0310 0.4346 -2.7084 H 0 0 -1.1683 1.1573 -1.3600 H 0 0 -0.8872 4.2669 -2.7097 H 0 0 -5.9155 -1.3931 -0.5601 H 0 0 -4.8335 -2.0240 0.6918 H 0 0 -4.9687 -2.8543 -0.8630 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 91 > 5.17635000000001 > 128.76856 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2629 3.1575 2.1536 C 0 0 -0.8464 1.9854 1.4776 C 0 0 0.2665 1.3164 0.9925 N 0 0 1.4582 1.9225 1.3260 C 0 0 1.0823 3.1345 2.0587 C 0 0 2.7330 1.5726 1.0977 C 0 0 3.1549 0.3280 0.4220 C 0 0 2.3930 -0.6859 0.1396 N 0 0 3.2257 -1.6274 -0.4232 C 0 0 4.5701 -1.0786 -0.4639 C 0 0 4.5792 0.1584 0.0539 C 0 0 2.8624 -2.8532 -0.8351 C 0 0 1.5311 -3.3476 -0.7860 C 0 0 0.4962 -2.4838 -1.0616 N 0 0 -0.6974 -3.1529 -1.0987 C 0 0 -0.4451 -4.4857 -0.8176 C 0 0 0.9696 -4.6035 -0.6013 C 0 0 -1.8591 -2.4509 -1.4880 C 0 0 -2.2889 -1.3146 -0.9166 C 0 0 -1.7922 -0.5872 0.1476 N 0 0 -2.7132 0.4409 0.5995 C 0 0 3 0 0 0 -3.4800 0.7614 -0.7241 C 0 0 2 0 0 0 -3.5650 -0.6348 -1.4032 C 0 0 2 0 0 0 -2.1544 1.6417 1.3613 C 0 0 5.6984 1.1182 0.2556 C 0 0 5.7026 2.2239 -0.7899 C 0 0 5.7293 -1.8287 -1.0302 C 0 0 1.6542 -5.8254 -0.3014 C 0 0 2.8007 -5.9636 0.3763 C 0 0 -1.4506 -5.5838 -0.7654 C 0 0 2.0701 4.1331 2.5663 C 0 0 -0.9256 4.2926 2.7904 C 0 0 -1.3126 5.2895 2.2029 O 0 0 -1.0138 4.0822 4.1224 O 0 0 -3.2965 2.4324 1.9903 C 0 0 -3.8170 1.7329 3.2228 C 0 0 -2.9251 1.7806 4.2412 O 0 0 -4.9082 1.1853 3.3002 O 0 0 -2.7507 1.7942 -1.6172 C 0 0 -3.5824 2.2195 -2.8269 C 0 0 -2.8216 3.2045 -3.6727 C 0 0 -2.8932 4.4542 -3.1536 O 0 0 -2.2026 2.9191 -4.6876 O 0 0 -3.5614 -0.5544 -2.4947 H 0 0 -4.8197 -1.3976 -0.9703 C 0 0 -4.4817 1.1476 -0.4976 H 0 0 0.2168 0.4642 0.4566 H 0 0 3.5322 2.2136 1.4532 H 0 0 3.6157 -3.5345 -1.2208 H 0 0 0.6090 -1.5005 -1.2701 H 0 0 -2.4527 -2.8964 -2.2830 H 0 0 -1.0949 -1.0011 0.7542 H 0 0 -3.4068 -0.0721 1.2800 H 0 0 6.6618 0.5978 0.2160 H 0 0 5.6502 1.5535 1.2598 H 0 0 4.7844 2.8188 -0.7537 H 0 0 5.8006 1.8110 -1.7997 H 0 0 6.5467 2.9002 -0.6195 H 0 0 5.9143 -2.7434 -0.4576 H 0 0 6.6520 -1.2421 -1.0176 H 0 0 5.5382 -2.1022 -2.0735 H 0 0 1.1741 -6.7456 -0.6293 H 0 0 3.2110 -6.9535 0.5492 H 0 0 3.3470 -5.1226 0.7870 H 0 0 -2.4743 -5.1966 -0.7809 H 0 0 -1.3343 -6.1702 0.1519 H 0 0 -1.3279 -6.2527 -1.6233 H 0 0 2.7470 3.6702 3.2921 H 0 0 1.5914 4.9805 3.0659 H 0 0 2.6651 4.5391 1.7412 H 0 0 -1.4459 4.8316 4.5850 H 0 0 -4.1274 2.5303 1.2822 H 0 0 -3.0665 3.4609 2.2530 H 0 0 -3.2616 1.3273 5.0434 H 0 0 -1.7828 1.4013 -1.9530 H 0 0 -2.5277 2.6959 -1.0352 H 0 0 -4.5306 2.6741 -2.5178 H 0 0 -3.8393 1.3701 -3.4673 H 0 0 -2.3929 5.1019 -3.6944 H 0 0 -5.7204 -0.8428 -1.2536 H 0 0 -4.8525 -1.5626 0.1120 H 0 0 -4.8684 -2.3783 -1.4561 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 92 > 5.21776 > 128.80997 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.8155 3.4160 1.8153 C 0 0 0.1164 2.4907 0.9114 C 0 0 1.1222 1.6459 0.4803 N 0 0 2.3511 1.9364 1.0223 C 0 0 2.1330 3.1187 1.8589 C 0 0 3.5198 1.2939 0.8868 C 0 0 3.6018 -0.0034 0.1827 C 0 0 2.6472 -0.8863 0.1291 N 0 0 3.1907 -1.9782 -0.5057 C 0 0 4.5646 -1.6568 -0.8588 C 0 0 4.8713 -0.4170 -0.4465 C 0 0 2.5700 -3.1536 -0.7000 C 0 0 1.2327 -3.4077 -0.2892 C 0 0 0.2500 -2.5099 -0.6290 N 0 0 -0.9803 -2.9600 -0.2174 C 0 0 -0.7928 -4.1788 0.4217 C 0 0 0.6127 -4.4698 0.3529 C 0 0 -2.1415 -2.2360 -0.5899 C 0 0 -2.2719 -0.8994 -0.5270 C 0 0 -1.4109 0.0440 -0.0319 N 0 0 -1.6607 1.3994 -0.4835 C 0 0 3 0 0 0 -3.1730 1.3269 -0.8736 C 0 0 2 0 0 0 -3.4700 -0.1824 -1.1278 C 0 0 2 0 0 0 -1.1917 2.4384 0.5488 C 0 0 6.1290 0.3705 -0.5397 C 0 0 6.0523 1.4491 -1.6102 C 0 0 5.4513 -2.6131 -1.5834 C 0 0 1.3317 -5.6106 0.8358 C 0 0 0.8647 -6.8574 0.9734 C 0 0 -1.8710 -5.0058 1.0327 C 0 0 3.2180 3.7810 2.6389 C 0 0 0.2621 4.5022 2.6207 C 0 0 0.3470 5.6874 2.3453 O 0 0 -0.3235 3.9927 3.7273 O 0 0 -2.2291 3.4166 1.0605 C 0 0 -2.9506 2.8566 2.2660 C 0 0 -3.8676 3.7541 2.7125 O 0 0 -2.7648 1.7661 2.7849 O 0 0 -3.4605 2.2265 -2.0981 C 0 0 -4.9464 2.4208 -2.4057 C 0 0 -5.5169 1.3754 -3.3321 C 0 0 -6.8585 1.2705 -3.1551 O 0 0 -4.8922 0.7323 -4.1622 O 0 0 -3.4962 -0.3917 -2.2032 H 0 0 -4.7902 -0.6097 -0.4816 C 0 0 -3.7974 1.6569 -0.0360 H 0 0 0.9784 0.8924 -0.1745 H 0 0 4.4238 1.6572 1.3624 H 0 0 3.1092 -3.9866 -1.1430 H 0 0 0.4064 -1.6591 -1.1532 H 0 0 -2.9584 -2.8248 -1.0001 H 0 0 -0.5418 -0.2371 0.4025 H 0 0 -1.0770 1.5620 -1.4010 H 0 0 6.9766 -0.2860 -0.7647 H 0 0 6.3623 0.8259 0.4290 H 0 0 5.2610 2.1747 -1.3965 H 0 0 5.8581 1.0139 -2.5964 H 0 0 7.0003 1.9941 -1.6633 H 0 0 5.6256 -3.5102 -0.9802 H 0 0 6.4279 -2.1800 -1.8173 H 0 0 4.9979 -2.9146 -2.5337 H 0 0 2.3797 -5.4595 1.0898 H 0 0 1.5176 -7.6435 1.3394 H 0 0 -0.1488 -7.1390 0.7162 H 0 0 -2.7650 -4.4086 1.2401 H 0 0 -1.5440 -5.4356 1.9846 H 0 0 -2.1573 -5.8172 0.3563 H 0 0 3.6732 3.0767 3.3431 H 0 0 2.8525 4.6318 3.2216 H 0 0 3.9977 4.1566 1.9679 H 0 0 -0.6970 4.6956 4.3005 H 0 0 -2.9621 3.6606 0.2885 H 0 0 -1.7885 4.3768 1.3301 H 0 0 -4.3541 3.4178 3.4951 H 0 0 -2.9259 1.8438 -2.9760 H 0 0 -3.0382 3.2195 -1.9024 H 0 0 -5.0846 3.3837 -2.9119 H 0 0 -5.5241 2.4483 -1.4753 H 0 0 -7.2548 0.6092 -3.7615 H 0 0 -5.6246 0.0008 -0.8367 H 0 0 -4.7502 -0.5153 0.6098 H 0 0 -5.0265 -1.6527 -0.7166 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 93 > 5.25194000000002 > 128.84415 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2410 3.2057 2.0811 C 0 0 -0.8103 1.9875 1.4792 C 0 0 0.3003 1.3487 0.9511 N 0 0 1.4828 2.0077 1.2057 C 0 0 1.0970 3.2334 1.9103 C 0 0 2.7578 1.6882 0.9385 C 0 0 3.1949 0.4182 0.3206 C 0 0 2.4421 -0.6072 0.0541 N 0 0 3.2917 -1.5685 -0.4474 C 0 0 4.6358 -1.0178 -0.4729 C 0 0 4.6291 0.2360 0.0018 C 0 0 2.9465 -2.8105 -0.8242 C 0 0 1.6198 -3.3199 -0.8000 C 0 0 0.5654 -2.4754 -1.0497 N 0 0 -0.6129 -3.1713 -1.0680 C 0 0 -0.3301 -4.5036 -0.8040 C 0 0 1.0938 -4.5965 -0.6502 C 0 0 -1.8019 -2.4919 -1.4143 C 0 0 -2.2417 -1.3713 -0.8201 C 0 0 -1.7257 -0.6354 0.2286 N 0 0 -2.6590 0.3594 0.7266 C 0 0 3 0 0 0 -3.4969 0.6585 -0.5588 C 0 0 2 0 0 0 -3.5591 -0.7323 -1.2483 C 0 0 2 0 0 0 -2.1056 1.5833 1.4543 C 0 0 5.7321 1.2248 0.1404 C 0 0 6.3277 1.2263 1.5406 C 0 0 5.8161 -1.7868 -0.9657 C 0 0 1.9040 -5.7473 -0.3832 C 0 0 1.6498 -7.0110 -0.7440 C 0 0 -1.3374 -5.5973 -0.7110 C 0 0 2.0670 4.2945 2.3146 C 0 0 -0.9213 4.3505 2.6821 C 0 0 -1.4308 5.2637 2.0534 O 0 0 -0.8763 4.2535 4.0295 O 0 0 -3.2365 2.3186 2.1637 C 0 0 -3.5853 1.6181 3.4546 C 0 0 -2.6699 1.8695 4.4211 O 0 0 -4.5621 0.8993 3.6138 O 0 0 -2.8544 1.7319 -1.4704 C 0 0 -3.7361 2.1027 -2.6620 C 0 0 -3.1369 3.2544 -3.4227 C 0 0 -2.1433 2.8332 -4.2431 O 0 0 -3.4830 4.4214 -3.3090 O 0 0 -3.6041 -0.6435 -2.3382 H 0 0 -4.7684 -1.5412 -0.7713 C 0 0 -4.5015 1.0021 -0.2821 H 0 0 0.2582 0.4701 0.4592 H 0 0 3.5485 2.3696 1.2329 H 0 0 3.7176 -3.5006 -1.1569 H 0 0 0.6516 -1.4853 -1.2381 H 0 0 -2.4135 -2.9488 -2.1890 H 0 0 -0.9921 -1.0311 0.8035 H 0 0 -3.3013 -0.1765 1.4386 H 0 0 5.3775 2.2292 -0.1166 H 0 0 6.5286 1.0085 -0.5807 H 0 0 6.7466 0.2461 1.7925 H 0 0 5.5796 1.4801 2.2984 H 0 0 7.1345 1.9634 1.6053 H 0 0 5.9488 -2.7051 -0.3837 H 0 0 6.7471 -1.2187 -0.8830 H 0 0 5.6884 -2.0563 -2.0194 H 0 0 2.8421 -5.5769 0.1426 H 0 0 2.3536 -7.7981 -0.4926 H 0 0 0.7679 -7.2974 -1.3037 H 0 0 -1.1033 -6.2770 0.1142 H 0 0 -1.3662 -6.1686 -1.6440 H 0 0 -2.3419 -5.2023 -0.5268 H 0 0 2.7956 3.8977 3.0293 H 0 0 1.5789 5.1498 2.7912 H 0 0 2.6059 4.6768 1.4411 H 0 0 -1.3191 5.0120 4.4663 H 0 0 -4.1369 2.3406 1.5389 H 0 0 -3.0537 3.3676 2.3780 H 0 0 -2.8876 1.4093 5.2595 H 0 0 -1.8711 1.3993 -1.8262 H 0 0 -2.6767 2.6475 -0.8937 H 0 0 -4.7342 2.4063 -2.3252 H 0 0 -3.8799 1.2678 -3.3546 H 0 0 -1.7388 3.5771 -4.7383 H 0 0 -5.6987 -1.0195 -1.0205 H 0 0 -4.7547 -1.7075 0.3111 H 0 0 -4.7992 -2.5226 -1.2571 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 94 > 5.26472000000001 > 128.85693 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4522 2.8462 2.5887 C 0 0 -1.0035 1.7366 1.7887 C 0 0 0.1214 1.1734 1.2106 N 0 0 1.2912 1.8153 1.5501 C 0 0 0.8885 2.9048 2.4442 C 0 0 2.5667 1.5708 1.2157 C 0 0 3.0088 0.4220 0.3970 C 0 0 2.2910 -0.6150 0.0818 N 0 0 3.1394 -1.4552 -0.6039 C 0 0 4.4410 -0.8152 -0.6908 C 0 0 4.4092 0.3790 -0.0816 C 0 0 2.8307 -2.6745 -1.0746 C 0 0 1.5437 -3.2680 -0.9738 C 0 0 0.4265 -2.4811 -1.1140 N 0 0 -0.7068 -3.2493 -1.0878 C 0 0 -0.3273 -4.5694 -0.8929 C 0 0 1.1071 -4.5792 -0.8414 C 0 0 -1.9522 -2.6348 -1.3464 C 0 0 -2.4142 -1.5466 -0.7111 C 0 0 -1.8810 -0.8016 0.3243 N 0 0 -2.8220 0.1703 0.8527 C 0 0 3 0 0 0 -3.7087 0.4495 -0.3959 C 0 0 2 0 0 0 -3.7641 -0.9404 -1.0885 C 0 0 2 0 0 0 -2.3008 1.3660 1.6447 C 0 0 5.4757 1.3976 0.1172 C 0 0 5.3211 2.5812 -0.8264 C 0 0 5.6023 -1.4433 -1.3867 C 0 0 2.0018 -5.6862 -0.6828 C 0 0 1.7994 -6.9463 -1.0865 C 0 0 -1.2582 -5.7267 -0.7785 C 0 0 1.8572 3.8411 3.0890 C 0 0 -1.1339 3.7596 3.5064 C 0 0 -1.5119 3.4667 4.6286 O 0 0 -1.2432 4.9828 2.9400 O 0 0 -3.4476 2.0471 2.3909 C 0 0 -3.8418 3.3999 1.8374 C 0 0 -4.9800 3.8290 2.4444 O 0 0 -3.2445 4.0526 0.9963 O 0 0 -3.2212 1.5526 -1.3656 C 0 0 -1.8664 1.3593 -2.0412 C 0 0 -1.5104 2.5778 -2.8501 C 0 0 -2.0762 2.5300 -4.0809 O 0 0 -0.8218 3.5045 -2.4478 O 0 0 -3.8613 -0.8321 -2.1754 H 0 0 -4.9313 -1.7859 -0.5728 C 0 0 -4.7117 0.7501 -0.0647 H 0 0 0.0914 0.3890 0.5783 H 0 0 3.3513 2.2171 1.5934 H 0 0 3.6016 -3.2781 -1.5463 H 0 0 0.4413 -1.4817 -1.2697 H 0 0 -2.5762 -3.1038 -2.1038 H 0 0 -1.1117 -1.1745 0.8666 H 0 0 -3.4298 -0.4038 1.5689 H 0 0 6.4647 0.9534 -0.0402 H 0 0 5.4803 1.7451 1.1561 H 0 0 4.3686 3.0987 -0.6740 H 0 0 5.3705 2.2606 -1.8726 H 0 0 6.1259 3.3039 -0.6575 H 0 0 5.8952 -2.3719 -0.8859 H 0 0 6.4797 -0.7912 -1.4071 H 0 0 5.3508 -1.6726 -2.4276 H 0 0 2.9622 -5.4793 -0.2135 H 0 0 2.5648 -7.6980 -0.9215 H 0 0 0.8995 -7.2624 -1.5994 H 0 0 -0.9221 -6.4262 -0.0069 H 0 0 -1.3252 -6.2570 -1.7335 H 0 0 -2.2667 -5.4027 -0.5010 H 0 0 2.5861 3.2886 3.6913 H 0 0 1.3690 4.5582 3.7554 H 0 0 2.3958 4.4181 2.3302 H 0 0 -1.6826 5.6248 3.5373 H 0 0 -3.2127 2.1382 3.4538 H 0 0 -4.3460 1.4178 2.3491 H 0 0 -5.2562 4.7112 2.1164 H 0 0 -3.2212 2.5132 -0.8468 H 0 0 -3.9812 1.6610 -2.1521 H 0 0 -1.8573 0.4881 -2.7045 H 0 0 -1.0632 1.2139 -1.3155 H 0 0 -1.8611 3.3259 -4.6124 H 0 0 -5.8841 -1.2841 -0.7726 H 0 0 -4.8664 -1.9688 0.5051 H 0 0 -4.9588 -2.7599 -1.0733 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 95 > 5.28234 > 128.87455 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.8212 3.4926 1.5711 C 0 0 0.1098 2.5238 0.7238 C 0 0 1.1148 1.6740 0.3000 N 0 0 2.3546 2.0019 0.7947 C 0 0 2.1434 3.2137 1.5895 C 0 0 3.5285 1.3702 0.6527 C 0 0 3.6104 0.0426 0.0083 C 0 0 2.6636 -0.8502 0.0103 N 0 0 3.2049 -1.9624 -0.5907 C 0 0 4.5648 -1.6410 -0.9914 C 0 0 4.8734 -0.3891 -0.6197 C 0 0 2.5926 -3.1508 -0.7210 C 0 0 1.2709 -3.3984 -0.2599 C 0 0 0.2670 -2.5355 -0.6265 N 0 0 -0.9445 -2.9726 -0.1502 C 0 0 -0.7225 -4.1469 0.5574 C 0 0 0.6844 -4.4256 0.4653 C 0 0 -2.1242 -2.2829 -0.5288 C 0 0 -2.2705 -0.9464 -0.5219 C 0 0 -1.4090 0.0268 -0.0891 N 0 0 -1.6926 1.3612 -0.5813 C 0 0 3 0 0 0 -3.2161 1.2525 -0.9190 C 0 0 2 0 0 0 -3.4934 -0.2688 -1.1194 C 0 0 2 0 0 0 -1.2070 2.4433 0.3984 C 0 0 6.1063 0.4173 -0.8167 C 0 0 7.0669 0.2902 0.3564 C 0 0 5.4486 -2.6111 -1.7001 C 0 0 1.4338 -5.5231 0.9992 C 0 0 0.9878 -6.7610 1.2445 C 0 0 -1.7716 -4.9433 1.2535 C 0 0 3.2397 3.9184 2.3144 C 0 0 0.2767 4.6037 2.3477 C 0 0 0.3380 5.7777 2.0217 O 0 0 -0.2702 4.1332 3.4906 O 0 0 -2.2418 3.4293 0.9012 C 0 0 -2.9157 2.9122 2.1523 C 0 0 -3.8434 3.8075 2.5801 O 0 0 -2.6864 1.8544 2.7191 O 0 0 -3.5607 2.1086 -2.1604 C 0 0 -5.0597 2.2873 -2.4099 C 0 0 -5.6664 1.2123 -3.2778 C 0 0 -7.0046 1.1343 -3.0627 O 0 0 -5.0718 0.5258 -4.0949 O 0 0 -3.5380 -0.5120 -2.1872 H 0 0 -4.7924 -0.6975 -0.4327 C 0 0 -3.8175 1.5966 -0.0701 H 0 0 0.9640 0.8936 -0.3208 H 0 0 4.4403 1.7664 1.0855 H 0 0 3.1279 -3.9962 -1.1443 H 0 0 0.3971 -1.7152 -1.2039 H 0 0 -2.9420 -2.9006 -0.8915 H 0 0 -0.5248 -0.2259 0.3320 H 0 0 -1.1412 1.4987 -1.5227 H 0 0 5.8494 1.4714 -0.9717 H 0 0 6.6201 0.1031 -1.7326 H 0 0 7.3901 -0.7476 0.4921 H 0 0 6.6087 0.6277 1.2916 H 0 0 7.9593 0.8995 0.1800 H 0 0 5.5983 -3.5113 -1.0945 H 0 0 6.4386 -2.1941 -1.9080 H 0 0 5.0080 -2.9046 -2.6587 H 0 0 2.4890 -5.3450 1.2005 H 0 0 1.6649 -7.5120 1.6391 H 0 0 -0.0313 -7.0702 1.0488 H 0 0 -1.4134 -5.3001 2.2242 H 0 0 -2.0632 -5.8039 0.6436 H 0 0 -2.6694 -4.3456 1.4427 H 0 0 3.7206 3.2479 3.0342 H 0 0 2.8796 4.7883 2.8716 H 0 0 3.9982 4.2745 1.6097 H 0 0 -0.6375 4.8540 4.0455 H 0 0 -3.0032 3.6296 0.1444 H 0 0 -1.8070 4.4061 1.1145 H 0 0 -4.2991 3.4986 3.3921 H 0 0 -3.0621 1.6990 -3.0473 H 0 0 -3.1361 3.1098 -2.0170 H 0 0 -5.2228 3.2335 -2.9395 H 0 0 -5.5973 2.3416 -1.4569 H 0 0 -7.4260 0.4542 -3.6303 H 0 0 -5.6433 -0.1076 -0.7825 H 0 0 -4.7285 -0.5763 0.6550 H 0 0 -5.0197 -1.7490 -0.6374 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 96 > 5.32345000000001 > 128.91566 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2125 2.8109 2.6266 C 0 0 -0.7884 1.7003 1.8482 C 0 0 0.3205 1.1328 1.2401 N 0 0 1.5035 1.7599 1.5655 C 0 0 1.1232 2.8679 2.4466 C 0 0 2.7767 1.4892 1.2408 C 0 0 3.2136 0.3064 0.4693 C 0 0 2.4813 -0.7248 0.1710 N 0 0 3.3293 -1.6103 -0.4563 C 0 0 4.6475 -1.0040 -0.5279 C 0 0 4.6253 0.2146 0.0316 C 0 0 3.0018 -2.8385 -0.8907 C 0 0 1.6919 -3.3841 -0.8154 C 0 0 0.6134 -2.5592 -1.0196 N 0 0 -0.5509 -3.2776 -1.0054 C 0 0 -0.2344 -4.6054 -0.7595 C 0 0 1.1970 -4.6716 -0.6562 C 0 0 -1.7535 -2.6093 -1.3226 C 0 0 -2.2005 -1.5133 -0.6898 C 0 0 -1.6999 -0.8203 0.3964 N 0 0 -2.6312 0.1787 0.8936 C 0 0 3 0 0 0 -3.3935 0.5465 -0.4162 C 0 0 2 0 0 0 -3.4918 -0.8305 -1.1334 C 0 0 2 0 0 0 -2.0901 1.3330 1.7356 C 0 0 5.7078 1.2184 0.2192 C 0 0 5.6000 2.3687 -0.7710 C 0 0 5.8125 -1.6858 -1.1645 C 0 0 2.0407 -5.8065 -0.4289 C 0 0 1.7944 -7.0754 -0.7764 C 0 0 -1.2170 -5.7188 -0.6442 C 0 0 2.1014 3.8316 3.0335 C 0 0 -0.8690 3.7727 3.5096 C 0 0 -1.2932 4.8632 3.1669 O 0 0 -0.8892 3.2839 4.7712 O 0 0 -3.2231 1.9969 2.5150 C 0 0 -4.0134 2.9913 1.6980 C 0 0 -3.2379 3.9884 1.2128 O 0 0 -5.2217 2.9261 1.5156 O 0 0 -2.6445 1.5816 -1.2919 C 0 0 -3.5098 2.1039 -2.4427 C 0 0 -2.7945 3.1650 -3.2424 C 0 0 -3.6104 3.6419 -4.2174 O 0 0 -1.6502 3.5546 -3.0652 O 0 0 -3.5111 -0.7148 -2.2222 H 0 0 -4.7343 -1.6124 -0.7015 C 0 0 -4.3902 0.9356 -0.1797 H 0 0 0.2714 0.3406 0.6184 H 0 0 3.5683 2.1318 1.6105 H 0 0 3.7684 -3.4819 -1.3144 H 0 0 0.6743 -1.5667 -1.2054 H 0 0 -2.3485 -3.0329 -2.1282 H 0 0 -0.9747 -1.2332 0.9697 H 0 0 -3.3199 -0.3782 1.5451 H 0 0 6.6908 0.7493 0.1022 H 0 0 5.6952 1.6047 1.2441 H 0 0 4.6573 2.9136 -0.6575 H 0 0 5.6619 2.0077 -1.8034 H 0 0 6.4183 3.0787 -0.6133 H 0 0 6.0677 -2.6010 -0.6202 H 0 0 6.7061 -1.0559 -1.1838 H 0 0 5.5851 -1.9494 -2.2030 H 0 0 2.9999 -5.6173 0.0505 H 0 0 2.5254 -7.8479 -0.5593 H 0 0 0.8926 -7.3808 -1.2923 H 0 0 -0.9480 -6.3964 0.1720 H 0 0 -1.2598 -6.2871 -1.5785 H 0 0 -2.2237 -5.3437 -0.4323 H 0 0 2.8286 3.3081 3.6629 H 0 0 1.6196 4.5900 3.6577 H 0 0 2.6410 4.3617 2.2415 H 0 0 -1.3071 3.9104 5.3998 H 0 0 -2.9076 2.4819 3.4367 H 0 0 -3.9251 1.2273 2.8625 H 0 0 -3.7584 4.6372 0.6929 H 0 0 -1.7177 1.1529 -1.6941 H 0 0 -2.3379 2.4398 -0.6868 H 0 0 -4.4276 2.5456 -2.0386 H 0 0 -3.7754 1.2923 -3.1266 H 0 0 -3.1699 4.3334 -4.7561 H 0 0 -5.6426 -1.0537 -0.9514 H 0 0 -4.7474 -1.8131 0.3748 H 0 0 -4.7860 -2.5771 -1.2179 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 97 > 5.37996000000001 > 128.97217 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2431 2.7536 2.5142 C 0 0 -0.8011 1.6918 1.6580 C 0 0 0.3280 1.1058 1.1067 N 0 0 1.5063 1.6718 1.5430 C 0 0 1.1033 2.7656 2.4316 C 0 0 2.7893 1.3583 1.3085 C 0 0 3.2386 0.1806 0.5373 C 0 0 2.4958 -0.8166 0.1604 N 0 0 3.3544 -1.7094 -0.4423 C 0 0 4.6924 -1.1451 -0.4091 C 0 0 4.6736 0.0494 0.2003 C 0 0 3.0144 -2.9070 -0.9476 C 0 0 1.6855 -3.4103 -0.9718 C 0 0 0.6545 -2.5316 -1.2108 N 0 0 -0.5334 -3.1991 -1.3400 C 0 0 -0.2843 -4.5480 -1.1505 C 0 0 1.1240 -4.6776 -0.8987 C 0 0 -1.6760 -2.4665 -1.7274 C 0 0 -2.1306 -1.3771 -1.0886 C 0 0 -1.6988 -0.7483 0.0639 N 0 0 -2.6235 0.2785 0.5155 C 0 0 3 0 0 0 -3.2475 0.7286 -0.8434 C 0 0 2 0 0 0 -3.3459 -0.6189 -1.6144 C 0 0 2 0 0 0 -2.1032 1.3719 1.4474 C 0 0 5.7636 1.0313 0.4472 C 0 0 6.3838 0.8640 1.8268 C 0 0 5.8792 -1.8427 -0.9845 C 0 0 1.8055 -5.9168 -0.6719 C 0 0 2.9318 -6.1009 0.0285 C 0 0 -1.2842 -5.6499 -1.2201 C 0 0 2.0703 3.6771 3.1134 C 0 0 -0.9269 3.7263 3.3636 C 0 0 -1.2993 4.8304 3.0045 O 0 0 -1.0394 3.2295 4.6170 O 0 0 -3.2617 2.0254 2.1967 C 0 0 -4.0079 3.0479 1.3750 C 0 0 -3.2107 4.0701 0.9869 O 0 0 -5.2001 2.9806 1.1080 O 0 0 -2.3733 1.7628 -1.6013 C 0 0 -2.9895 2.2746 -2.9045 C 0 0 -4.2714 3.0287 -2.6676 C 0 0 -5.3216 2.4031 -3.2534 O 0 0 -4.3654 4.0646 -2.0252 O 0 0 -3.2681 -0.4738 -2.6960 H 0 0 -4.6566 -1.3514 -1.3171 C 0 0 -4.2429 1.1540 -0.6774 H 0 0 0.2956 0.3314 0.4617 H 0 0 3.5751 1.9546 1.7599 H 0 0 3.7837 -3.5549 -1.3588 H 0 0 0.7687 -1.5354 -1.3435 H 0 0 -2.2159 -2.8300 -2.5986 H 0 0 -1.0412 -1.2107 0.6792 H 0 0 -3.3934 -0.2663 1.0804 H 0 0 5.3888 2.0542 0.3279 H 0 0 6.5498 0.9227 -0.3087 H 0 0 6.8204 -0.1336 1.9453 H 0 0 5.6458 1.0070 2.6225 H 0 0 7.1814 1.5995 1.9727 H 0 0 6.0217 -2.8190 -0.5091 H 0 0 6.8044 -1.2776 -0.8384 H 0 0 5.7531 -1.9938 -2.0616 H 0 0 1.3408 -6.8111 -1.0828 H 0 0 3.3424 -7.0992 0.1417 H 0 0 3.4601 -5.2904 0.5164 H 0 0 -2.3097 -5.2671 -1.2116 H 0 0 -1.1768 -6.3239 -0.3641 H 0 0 -1.1452 -6.2293 -2.1385 H 0 0 2.7329 3.1110 3.7766 H 0 0 1.5720 4.4357 3.7243 H 0 0 2.6826 4.2082 2.3769 H 0 0 -1.4789 3.8632 5.2233 H 0 0 -2.9826 2.4829 3.1439 H 0 0 -3.9833 1.2532 2.4946 H 0 0 -3.7001 4.7350 0.4573 H 0 0 -1.3912 1.3314 -1.8317 H 0 0 -2.1828 2.6271 -0.9577 H 0 0 -3.1591 1.4617 -3.6169 H 0 0 -2.2962 2.9656 -3.3987 H 0 0 -6.1639 2.8830 -3.1033 H 0 0 -5.5125 -0.7407 -1.6238 H 0 0 -4.7727 -1.5849 -0.2537 H 0 0 -4.7085 -2.2956 -1.8700 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 98 > 5.40669 > 128.9989 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3282 2.8205 2.5826 C 0 0 -0.8948 1.7282 1.7718 C 0 0 0.2208 1.1750 1.1633 N 0 0 1.3981 1.8049 1.5036 C 0 0 1.0087 2.8848 2.4151 C 0 0 2.6721 1.5574 1.1650 C 0 0 3.1131 0.4061 0.3503 C 0 0 2.3955 -0.6312 0.0379 N 0 0 3.2450 -1.4748 -0.6434 C 0 0 4.5449 -0.8338 -0.7346 C 0 0 4.5151 0.3574 -0.1200 C 0 0 2.9312 -2.6930 -1.1139 C 0 0 1.6352 -3.2684 -1.0191 C 0 0 0.5339 -2.4629 -1.1770 N 0 0 -0.6140 -3.2080 -1.1566 C 0 0 -0.2621 -4.5328 -0.9440 C 0 0 1.1720 -4.5696 -0.8820 C 0 0 -1.8379 -2.5634 -1.4408 C 0 0 -2.2934 -1.4772 -0.7975 C 0 0 -1.7853 -0.7755 0.2797 N 0 0 -2.7249 0.2086 0.7911 C 0 0 3 0 0 0 -3.5117 0.5641 -0.5065 C 0 0 2 0 0 0 -3.6051 -0.8172 -1.2162 C 0 0 2 0 0 0 -2.1955 1.3667 1.6339 C 0 0 5.5634 1.4034 0.0195 C 0 0 6.3273 1.2803 1.3296 C 0 0 5.7082 -1.4588 -1.4286 C 0 0 2.0422 -5.6935 -0.7114 C 0 0 1.8291 -6.9417 -1.1451 C 0 0 -1.2154 -5.6715 -0.8258 C 0 0 1.9819 3.8251 3.0466 C 0 0 -0.9891 3.7353 3.5109 C 0 0 -1.3898 4.8519 3.2286 O 0 0 -1.0412 3.1696 4.7388 O 0 0 -3.3418 2.0435 2.3821 C 0 0 -4.0613 3.0844 1.5568 C 0 0 -3.2313 4.0621 1.1247 O 0 0 -5.2629 3.0691 1.3251 O 0 0 -2.7861 1.6023 -1.3986 C 0 0 -3.6800 2.1206 -2.5290 C 0 0 -2.9836 3.1742 -3.3548 C 0 0 -3.7957 3.5895 -4.3605 O 0 0 -1.8575 3.6103 -3.1692 O 0 0 -3.6510 -0.7060 -2.3046 H 0 0 -4.8249 -1.6177 -0.7538 C 0 0 -4.5087 0.9432 -0.2550 H 0 0 0.1779 0.4042 0.5148 H 0 0 3.4607 2.1951 1.5491 H 0 0 3.6978 -3.3036 -1.5841 H 0 0 0.5694 -1.4655 -1.3416 H 0 0 -2.4419 -2.9964 -2.2348 H 0 0 -1.0465 -1.1793 0.8423 H 0 0 -3.3947 -0.3600 1.4521 H 0 0 5.1173 2.4011 -0.0594 H 0 0 6.2747 1.3394 -0.8117 H 0 0 6.8349 0.3122 1.4016 H 0 0 5.6654 1.3808 2.1959 H 0 0 7.0888 2.0641 1.3956 H 0 0 5.9493 -2.4298 -0.9829 H 0 0 6.6103 -0.8433 -1.3629 H 0 0 5.4880 -1.6075 -2.4911 H 0 0 2.9908 -5.5108 -0.2094 H 0 0 2.5738 -7.7112 -0.9705 H 0 0 0.9394 -7.2285 -1.6928 H 0 0 -2.2127 -5.3280 -0.5312 H 0 0 -0.8839 -6.3851 -0.0650 H 0 0 -1.3064 -6.1923 -1.7841 H 0 0 2.7097 3.2770 3.6540 H 0 0 1.4962 4.5534 3.7026 H 0 0 2.5207 4.3909 2.2795 H 0 0 -1.4599 3.7633 5.3979 H 0 0 -3.0517 2.4922 3.3300 H 0 0 -4.0839 1.2894 2.6749 H 0 0 -3.7064 4.7403 0.5987 H 0 0 -1.8680 1.1764 -1.8236 H 0 0 -2.4667 2.4608 -0.8009 H 0 0 -4.5860 2.5681 -2.1055 H 0 0 -3.9648 1.3038 -3.1988 H 0 0 -3.3676 4.2763 -4.9150 H 0 0 -5.7472 -1.0761 -0.9883 H 0 0 -4.8130 -1.8121 0.3237 H 0 0 -4.8701 -2.5863 -1.2632 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 99 > 5.45086000000001 > 129.04307 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5464 3.4260 1.4896 C 0 0 -0.2572 2.4121 0.7919 C 0 0 0.6953 1.6128 0.1858 N 0 0 1.9862 2.0006 0.4550 C 0 0 1.8618 3.2167 1.2620 C 0 0 3.1460 1.4114 0.1303 C 0 0 3.1784 0.0621 -0.4725 C 0 0 2.2883 -0.8666 -0.2758 N 0 0 2.7743 -1.9843 -0.9137 C 0 0 4.0315 -1.6283 -1.5506 C 0 0 4.3373 -0.3484 -1.2872 C 0 0 2.2043 -3.2007 -0.8909 C 0 0 0.9861 -3.4725 -0.2112 C 0 0 -0.0970 -2.6687 -0.4791 N 0 0 -1.2197 -3.1301 0.1633 C 0 0 -0.8552 -4.2552 0.8858 C 0 0 0.5494 -4.4629 0.6559 C 0 0 -2.4624 -2.5060 -0.1097 C 0 0 -2.6582 -1.1762 -0.1020 C 0 0 -1.7975 -0.1696 0.2601 N 0 0 -2.1963 1.1589 -0.1747 C 0 0 3 0 0 0 -3.7406 0.9765 -0.2807 C 0 0 2 0 0 0 -3.9384 -0.5360 -0.6173 C 0 0 2 0 0 0 -1.6045 2.2468 0.7324 C 0 0 5.4809 0.4959 -1.7206 C 0 0 6.6294 0.4570 -0.7233 C 0 0 4.8308 -2.5947 -2.3575 C 0 0 1.3215 -5.5376 1.2047 C 0 0 2.6457 -5.5666 1.4018 C 0 0 -1.7562 -5.0988 1.7202 C 0 0 3.0335 3.9966 1.7550 C 0 0 0.0946 4.5335 2.3278 C 0 0 -0.0218 5.6884 1.9534 O 0 0 -0.1430 4.0841 3.5804 O 0 0 -2.5783 3.1255 1.4867 C 0 0 -2.9071 2.5236 2.8343 C 0 0 -3.7607 3.3383 3.5071 O 0 0 -2.4892 1.4666 3.2824 O 0 0 -4.4823 1.9013 -1.2746 C 0 0 -3.8858 2.0167 -2.6812 C 0 0 -2.8546 3.1140 -2.8102 C 0 0 -2.1728 2.9781 -3.9765 O 0 0 -2.6567 4.0185 -2.0135 O 0 0 -3.9808 -0.6807 -1.7032 H 0 0 -5.2187 -1.0879 0.0107 C 0 0 -4.1913 1.1377 0.7083 H 0 0 0.4718 0.8014 -0.3700 H 0 0 4.0992 1.8541 0.3966 H 0 0 2.6971 -4.0438 -1.3670 H 0 0 -0.0819 -1.8797 -1.1119 H 0 0 -3.2753 -3.1641 -0.4039 H 0 0 -0.8681 -0.3834 0.5980 H 0 0 -1.7834 1.3022 -1.1799 H 0 0 5.1535 1.5314 -1.8679 H 0 0 5.8464 0.1622 -2.6986 H 0 0 7.0156 -0.5612 -0.6058 H 0 0 6.3200 0.8179 0.2627 H 0 0 7.4521 1.0902 -1.0709 H 0 0 5.7578 -2.1518 -2.7338 H 0 0 4.2566 -2.9414 -3.2230 H 0 0 5.1109 -3.4640 -1.7534 H 0 0 0.7691 -6.4189 1.5255 H 0 0 3.1081 -6.4450 1.8412 H 0 0 3.2976 -4.7367 1.1573 H 0 0 -2.7346 -4.6291 1.8628 H 0 0 -1.3213 -5.2631 2.7115 H 0 0 -1.9139 -6.0713 1.2429 H 0 0 3.6728 3.3744 2.3902 H 0 0 2.7354 4.8671 2.3470 H 0 0 3.6300 4.3643 0.9135 H 0 0 -0.4405 4.8031 4.1777 H 0 0 -3.5056 3.2682 0.9330 H 0 0 -2.1912 4.1335 1.6347 H 0 0 -3.9930 2.9737 4.3877 H 0 0 -4.5898 2.9001 -0.8399 H 0 0 -5.5075 1.5234 -1.3784 H 0 0 -4.6902 2.2690 -3.3826 H 0 0 -3.4434 1.0681 -2.9997 H 0 0 -1.5031 3.6856 -4.0914 H 0 0 -6.0935 -0.5166 -0.3156 H 0 0 -5.1772 -1.0470 1.1047 H 0 0 -5.3849 -2.1307 -0.2785 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 100 > 5.49645000000001 > 129.08866 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1924 3.3510 1.3709 C 0 0 -0.4413 2.2487 0.6364 C 0 0 0.6320 1.5450 0.1200 N 0 0 1.8463 2.0125 0.5599 C 0 0 1.5383 3.2342 1.3089 C 0 0 3.0684 1.4809 0.4158 C 0 0 3.2519 0.1274 -0.1532 C 0 0 2.4106 -0.8586 -0.0277 N 0 0 3.0369 -1.9502 -0.5836 C 0 0 4.3316 -1.5182 -1.0871 C 0 0 4.5127 -0.2113 -0.8415 C 0 0 2.5563 -3.2053 -0.5964 C 0 0 1.2935 -3.5658 -0.0531 C 0 0 0.1869 -2.8616 -0.4646 N 0 0 -0.9627 -3.4006 0.0619 C 0 0 -0.5944 -4.4837 0.8439 C 0 0 0.8397 -4.5792 0.7785 C 0 0 -2.2123 -2.8715 -0.3511 C 0 0 -2.4928 -1.5571 -0.3848 C 0 0 -1.7326 -0.5033 0.0432 N 0 0 -2.1203 0.7904 -0.4792 C 0 0 3 0 0 0 -3.6047 0.5532 -0.8908 C 0 0 2 0 0 0 -3.7380 -1.0014 -1.0483 C 0 0 2 0 0 0 -1.7460 1.8915 0.5223 C 0 0 5.6535 0.6975 -1.1304 C 0 0 5.3679 1.6182 -2.3078 C 0 0 5.2748 -2.4468 -1.7756 C 0 0 1.6259 -5.5819 1.4340 C 0 0 2.9187 -5.5053 1.7743 C 0 0 -1.5141 -5.3853 1.5929 C 0 0 2.5890 4.1433 1.8505 C 0 0 -0.4417 4.5258 1.9681 C 0 0 -0.4185 4.8042 3.1556 O 0 0 -1.0212 5.2717 1.0001 O 0 0 -2.8603 2.4964 1.3469 C 0 0 -3.3415 1.5113 2.3906 C 0 0 -4.6055 1.8224 2.7779 O 0 0 -2.6968 0.5899 2.8691 O 0 0 -4.0196 1.2433 -2.2114 C 0 0 -4.1772 2.7614 -2.1447 C 0 0 -2.8735 3.5150 -2.2165 C 0 0 -2.9565 4.6755 -1.5185 O 0 0 -1.8831 3.1715 -2.8445 O 0 0 -3.7125 -1.2737 -2.1119 H 0 0 -5.0429 -1.5076 -0.4347 C 0 0 -4.2942 0.8736 -0.1035 H 0 0 0.5356 0.6818 -0.3936 H 0 0 3.9510 1.9759 0.8052 H 0 0 3.1606 -4.0148 -0.9967 H 0 0 0.2115 -2.0827 -1.1093 H 0 0 -2.9466 -3.5846 -0.7162 H 0 0 -0.8344 -0.6617 0.4819 H 0 0 -1.5442 0.9534 -1.4001 H 0 0 6.5583 0.1198 -1.3489 H 0 0 5.8955 1.2941 -0.2440 H 0 0 4.5083 2.2676 -2.1133 H 0 0 5.1622 1.0438 -3.2176 H 0 0 6.2340 2.2589 -2.5028 H 0 0 5.5986 -3.2416 -1.0954 H 0 0 6.1727 -1.9369 -2.1357 H 0 0 4.7958 -2.9068 -2.6466 H 0 0 1.1098 -6.4983 1.7143 H 0 0 3.3944 -6.3377 2.2833 H 0 0 3.5295 -4.6315 1.5823 H 0 0 -2.5378 -4.9984 1.6089 H 0 0 -1.1858 -5.4933 2.6318 H 0 0 -1.5338 -6.3766 1.1289 H 0 0 3.1887 3.6292 2.6088 H 0 0 2.1671 5.0380 2.3176 H 0 0 3.2555 4.4809 1.0497 H 0 0 -1.4471 6.0769 1.3640 H 0 0 -3.6897 2.8005 0.7069 H 0 0 -2.5658 3.3862 1.8992 H 0 0 -4.9345 1.2108 3.4707 H 0 0 -4.9950 0.8352 -2.5082 H 0 0 -3.3197 0.9691 -3.0107 H 0 0 -4.7292 3.0410 -1.2421 H 0 0 -4.7715 3.0987 -3.0025 H 0 0 -2.1221 5.1892 -1.5642 H 0 0 -5.9038 -1.0094 -0.8930 H 0 0 -5.0778 -1.3204 0.6445 H 0 0 -5.1634 -2.5845 -0.5914 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 101 > 5.54614000000001 > 129.13835 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2402 3.1847 1.9769 C 0 0 -0.4438 2.1937 1.1356 C 0 0 0.5970 1.5370 0.5084 N 0 0 1.8374 1.9429 0.9291 C 0 0 1.5814 3.0564 1.8458 C 0 0 3.0379 1.4403 0.6077 C 0 0 3.1391 0.2046 -0.2026 C 0 0 2.3171 -0.8046 -0.1429 N 0 0 2.8343 -1.7543 -0.9947 C 0 0 4.0398 -1.2058 -1.5972 C 0 0 4.2851 0.0212 -1.1120 C 0 0 2.3395 -2.9896 -1.1870 C 0 0 1.1905 -3.4846 -0.5113 C 0 0 0.0243 -2.7619 -0.5612 N 0 0 -0.9641 -3.3744 0.1732 C 0 0 -0.4463 -4.5776 0.6404 C 0 0 0.9128 -4.6549 0.1785 C 0 0 -2.2556 -2.7842 0.2693 C 0 0 -2.5006 -1.4627 0.2854 C 0 0 -1.6266 -0.4133 0.2533 N 0 0 -2.1850 0.8866 -0.0782 C 0 0 3 0 0 0 -3.6875 0.5313 -0.3415 C 0 0 2 0 0 0 -3.8978 -0.8806 0.2986 C 0 0 2 0 0 0 -1.7660 1.9238 0.9743 C 0 0 5.3564 1.0041 -1.4200 C 0 0 6.5390 0.8762 -0.4715 C 0 0 4.8566 -1.9552 -2.5953 C 0 0 1.8841 -5.6876 0.3802 C 0 0 1.6444 -6.9963 0.5271 C 0 0 -1.1822 -5.5686 1.4762 C 0 0 2.6691 3.8672 2.4632 C 0 0 -0.3604 4.2556 2.7704 C 0 0 -0.8895 5.2523 2.3077 O 0 0 -0.2453 3.9684 4.0867 O 0 0 -2.8602 2.6262 1.7415 C 0 0 -3.4179 3.7880 0.9523 C 0 0 -4.5528 4.2457 1.5413 O 0 0 -2.9315 4.2840 -0.0529 O 0 0 -4.0147 0.4556 -1.8595 C 0 0 -4.0658 1.8199 -2.5552 C 0 0 -2.7542 2.2400 -3.1708 C 0 0 -2.6405 3.5919 -3.1719 O 0 0 -1.9152 1.4894 -3.6467 O 0 0 -4.5849 -1.4859 -0.3049 H 0 0 -4.4450 -0.8037 1.7235 C 0 0 -4.3838 1.2545 0.0919 H 0 0 0.4718 0.8158 -0.1841 H 0 0 3.9589 1.8722 0.9816 H 0 0 2.8635 -3.6905 -1.8310 H 0 0 -0.0850 -1.8913 -1.0635 H 0 0 -3.1000 -3.4665 0.3359 H 0 0 -0.6364 -0.5669 0.3767 H 0 0 -1.7319 1.2125 -1.0188 H 0 0 4.9582 2.0242 -1.3787 H 0 0 5.7092 0.8683 -2.4489 H 0 0 6.9939 -0.1180 -0.5386 H 0 0 6.2417 1.0435 0.5687 H 0 0 7.3064 1.6146 -0.7250 H 0 0 5.7331 -1.3879 -2.9226 H 0 0 4.2622 -2.1839 -3.4860 H 0 0 5.2219 -2.8951 -2.1682 H 0 0 2.9304 -5.3866 0.3812 H 0 0 2.4711 -7.6873 0.6583 H 0 0 0.6471 -7.4182 0.5028 H 0 0 -0.5354 -5.9823 2.2561 H 0 0 -1.5553 -6.3876 0.8535 H 0 0 -2.0390 -5.1111 1.9813 H 0 0 3.2942 3.2428 3.1100 H 0 0 2.2809 4.6876 3.0741 H 0 0 3.3041 4.3119 1.6897 H 0 0 -0.6412 4.6674 4.6498 H 0 0 -2.5112 2.9982 2.7068 H 0 0 -3.6675 1.9316 1.9827 H 0 0 -4.9309 5.0104 1.0570 H 0 0 -5.0149 0.0131 -1.9592 H 0 0 -3.3231 -0.2262 -2.3685 H 0 0 -4.4127 2.5883 -1.8564 H 0 0 -4.7865 1.7769 -3.3807 H 0 0 -1.8012 3.8872 -3.5850 H 0 0 -5.3910 -0.2529 1.7451 H 0 0 -3.7473 -0.3152 2.4111 H 0 0 -4.6368 -1.8089 2.1157 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 102 > 5.56837000000002 > 129.16058 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3923 3.3158 1.3920 C 0 0 -0.2209 2.2918 0.5362 C 0 0 0.8625 1.5490 0.1016 N 0 0 2.0569 1.9555 0.6471 C 0 0 1.7324 3.1462 1.4368 C 0 0 3.2719 1.3943 0.5661 C 0 0 3.4552 0.0523 -0.0259 C 0 0 2.5727 -0.9039 0.0058 N 0 0 3.2031 -2.0052 -0.5249 C 0 0 4.5446 -1.6078 -0.9203 C 0 0 4.7556 -0.3186 -0.6132 C 0 0 2.6813 -3.2415 -0.5979 C 0 0 1.3715 -3.5602 -0.1460 C 0 0 0.3248 -2.7943 -0.6039 N 0 0 -0.8774 -3.2922 -0.1639 C 0 0 -0.6068 -4.4062 0.6144 C 0 0 0.8225 -4.5701 0.6306 C 0 0 -2.0770 -2.7101 -0.6462 C 0 0 -2.3086 -1.3870 -0.7033 C 0 0 -1.5415 -0.3496 -0.2466 N 0 0 -1.8773 0.9585 -0.7781 C 0 0 3 0 0 0 -3.3483 0.7422 -1.2601 C 0 0 2 0 0 0 -3.5025 -0.8069 -1.4335 C 0 0 2 0 0 0 -1.5262 2.0478 0.2477 C 0 0 5.9324 0.5612 -0.8351 C 0 0 6.8969 0.5328 0.3411 C 0 0 5.5126 -2.5479 -1.5550 C 0 0 1.5181 -5.6258 1.3056 C 0 0 2.7951 -5.6319 1.7082 C 0 0 -1.6126 -5.2791 1.2828 C 0 0 2.7537 3.9472 2.1695 C 0 0 -0.2575 4.4085 2.1107 C 0 0 -0.6728 4.3389 3.2555 O 0 0 -0.3159 5.5018 1.3168 O 0 0 -2.6681 2.7954 0.8975 C 0 0 -3.1517 2.0651 2.1301 C 0 0 -4.1820 2.7472 2.6950 O 0 0 -2.7070 1.0205 2.5816 O 0 0 -3.6717 1.4350 -2.6048 C 0 0 -3.6692 2.9623 -2.5905 C 0 0 -4.9072 3.5510 -1.9575 C 0 0 -4.8473 4.9074 -1.9937 O 0 0 -5.8412 2.9275 -1.4765 O 0 0 -3.4173 -1.0762 -2.4948 H 0 0 -4.8546 -1.2887 -0.9086 C 0 0 -4.0667 1.0660 -0.5008 H 0 0 0.7799 0.7325 -0.4853 H 0 0 4.1386 1.8455 1.0363 H 0 0 3.2834 -4.0657 -0.9695 H 0 0 0.4247 -2.0037 -1.2269 H 0 0 -2.8184 -3.3965 -1.0458 H 0 0 -0.6761 -0.5299 0.2462 H 0 0 -1.2565 1.1281 -1.6696 H 0 0 5.6083 1.5910 -1.0231 H 0 0 6.4672 0.2517 -1.7409 H 0 0 7.2752 -0.4799 0.5187 H 0 0 6.4193 0.8830 1.2619 H 0 0 7.7556 1.1811 0.1390 H 0 0 5.7041 -3.4053 -0.9009 H 0 0 6.4782 -2.0737 -1.7550 H 0 0 5.1230 -2.9169 -2.5095 H 0 0 0.9372 -6.5145 1.5458 H 0 0 3.1951 -6.4989 2.2246 H 0 0 3.4656 -4.7944 1.5602 H 0 0 -2.6110 -4.8303 1.2699 H 0 0 -1.3415 -5.4487 2.3299 H 0 0 -1.6697 -6.2477 0.7759 H 0 0 3.2583 3.3322 2.9220 H 0 0 2.3153 4.8045 2.6890 H 0 0 3.5061 4.3363 1.4756 H 0 0 -0.7474 6.2584 1.7678 H 0 0 -3.5066 2.9216 0.2162 H 0 0 -2.3929 3.8097 1.1826 H 0 0 -4.5153 2.2989 3.5012 H 0 0 -4.6478 1.0815 -2.9615 H 0 0 -2.9383 1.1055 -3.3527 H 0 0 -3.6501 3.3130 -3.6296 H 0 0 -2.7811 3.3513 -2.0856 H 0 0 -5.6419 5.3171 -1.5897 H 0 0 -5.6735 -0.7674 -1.4161 H 0 0 -4.9548 -1.1098 0.1682 H 0 0 -4.9902 -2.3613 -1.0829 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 103 > 5.59208000000001 > 129.18429 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3556 3.2488 2.2304 C 0 0 -0.8989 2.0683 1.5380 C 0 0 0.2301 1.4499 1.0294 N 0 0 1.4013 2.0955 1.3592 C 0 0 0.9879 3.2826 2.1142 C 0 0 2.6852 1.7881 1.1215 C 0 0 3.1403 0.5490 0.4550 C 0 0 2.3929 -0.4546 0.1039 N 0 0 3.2559 -1.3932 -0.4160 C 0 0 4.6028 -0.8513 -0.3608 C 0 0 4.5848 0.3739 0.1833 C 0 0 2.9215 -2.6113 -0.8715 C 0 0 1.5953 -3.1209 -0.9241 C 0 0 0.5425 -2.2632 -1.1356 N 0 0 -0.6301 -2.9610 -1.2457 C 0 0 -0.3466 -4.3085 -1.0762 C 0 0 1.0723 -4.4073 -0.8890 C 0 0 -1.8151 -2.2683 -1.5802 C 0 0 -2.2789 -1.1844 -0.9390 C 0 0 -1.7964 -0.4944 0.1553 N 0 0 -2.7375 0.4917 0.6569 C 0 0 3 0 0 0 -3.5303 0.8371 -0.6479 C 0 0 2 0 0 0 -3.5910 -0.5359 -1.3672 C 0 0 2 0 0 0 -2.1955 1.6852 1.4340 C 0 0 5.6872 1.3443 0.4214 C 0 0 6.2227 1.2644 1.8438 C 0 0 5.7976 -1.5999 -0.8497 C 0 0 1.8797 -5.5736 -0.6914 C 0 0 1.6490 -6.8005 -1.1744 C 0 0 -1.3485 -5.4109 -1.1001 C 0 0 1.9409 4.3101 2.6292 C 0 0 -1.0644 4.3261 2.9183 C 0 0 -1.5667 5.2924 2.3689 O 0 0 -1.0429 4.1034 4.2517 O 0 0 -3.3426 2.4333 2.1074 C 0 0 -3.4563 2.1761 3.5942 C 0 0 -3.0112 0.9502 3.9573 O 0 0 -3.9563 2.9690 4.3819 O 0 0 -2.8401 1.9421 -1.4919 C 0 0 -3.5895 2.3030 -2.7796 C 0 0 -3.0750 1.5858 -4.0050 C 0 0 -3.9721 1.6927 -5.0185 O 0 0 -2.0021 1.0108 -4.1089 O 0 0 -3.6389 -0.4288 -2.4529 H 0 0 -4.8042 -1.3559 -0.9162 C 0 0 -4.5393 1.1879 -0.3972 H 0 0 0.2062 0.6007 0.4870 H 0 0 3.4651 2.4521 1.4781 H 0 0 3.7047 -3.2837 -1.2125 H 0 0 0.6281 -1.2612 -1.2447 H 0 0 -2.4069 -2.6869 -2.3910 H 0 0 -1.0727 -0.9057 0.7315 H 0 0 -3.4067 -0.0526 1.3387 H 0 0 5.3504 2.3642 0.2042 H 0 0 6.5124 1.1604 -0.2762 H 0 0 6.6236 0.2678 2.0589 H 0 0 5.4450 1.4840 2.5823 H 0 0 7.0317 1.9888 1.9833 H 0 0 6.7271 -1.0433 -0.7006 H 0 0 5.7099 -1.8109 -1.9204 H 0 0 5.9044 -2.5495 -0.3148 H 0 0 2.7943 -5.4468 -0.1143 H 0 0 2.3476 -7.6050 -0.9666 H 0 0 0.7919 -7.0371 -1.7934 H 0 0 -1.1298 -6.1589 -0.3316 H 0 0 -1.3520 -5.9003 -2.0790 H 0 0 -2.3596 -5.0372 -0.9065 H 0 0 2.6399 3.8646 3.3443 H 0 0 1.4330 5.1322 3.1419 H 0 0 2.5144 4.7494 1.8065 H 0 0 -1.4994 4.8152 4.7490 H 0 0 -4.3086 2.1444 1.6771 H 0 0 -3.2641 3.5067 1.9236 H 0 0 -3.1189 0.7931 4.9195 H 0 0 -1.7973 1.6772 -1.7017 H 0 0 -2.8092 2.8564 -0.8861 H 0 0 -3.4587 3.3738 -2.9770 H 0 0 -4.6610 2.1060 -2.6640 H 0 0 -3.6580 1.2454 -5.8331 H 0 0 -5.7330 -0.8315 -1.1650 H 0 0 -4.8021 -1.5435 0.1625 H 0 0 -4.8274 -2.3277 -1.4213 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 104 > 5.63373000000001 > 129.22594 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5010 3.2968 1.7555 C 0 0 -0.2053 2.3039 0.9332 C 0 0 0.8205 1.5464 0.3978 N 0 0 2.0681 1.9380 0.8217 C 0 0 1.8365 3.1139 1.6635 C 0 0 3.2660 1.3793 0.5967 C 0 0 3.3847 0.0622 -0.0638 C 0 0 2.5018 -0.8907 0.0131 N 0 0 3.0698 -1.9708 -0.6203 C 0 0 4.3754 -1.5667 -1.1174 C 0 0 4.6191 -0.2872 -0.7932 C 0 0 2.5265 -3.1971 -0.7000 C 0 0 1.2545 -3.5174 -0.1530 C 0 0 0.1851 -2.7236 -0.4959 N 0 0 -0.9837 -3.2261 0.0213 C 0 0 -0.6666 -4.3724 0.7327 C 0 0 0.7571 -4.5488 0.6296 C 0 0 -2.2084 -2.6133 -0.3439 C 0 0 -2.4292 -1.2874 -0.3181 C 0 0 -1.6234 -0.2771 0.1453 N 0 0 -2.0099 1.0587 -0.2776 C 0 0 3 0 0 0 -3.5325 0.8491 -0.5393 C 0 0 2 0 0 0 -3.6695 -0.6553 -0.9304 C 0 0 2 0 0 0 -1.5357 2.1210 0.7259 C 0 0 5.7965 0.5855 -1.0427 C 0 0 5.5393 1.5894 -2.1563 C 0 0 5.2650 -2.4921 -1.8773 C 0 0 1.4941 -5.6325 1.2080 C 0 0 2.7943 -5.6503 1.5277 C 0 0 -1.6261 -5.2621 1.4452 C 0 0 2.9337 3.8855 2.3152 C 0 0 -0.0563 4.3639 2.5826 C 0 0 -0.1520 5.5312 2.2420 O 0 0 -0.4182 3.8630 3.7846 O 0 0 -2.5985 2.9518 1.4117 C 0 0 -3.0505 2.2897 2.6939 C 0 0 -3.9849 3.0622 3.3068 O 0 0 -2.6585 1.2226 3.1415 O 0 0 -4.1741 1.7934 -1.5778 C 0 0 -3.4601 1.8984 -2.9239 C 0 0 -4.3041 2.6685 -3.9043 C 0 0 -4.1609 4.0050 -3.7280 O 0 0 -5.0411 2.1629 -4.7385 O 0 0 -3.6099 -0.7756 -2.0180 H 0 0 -4.9925 -1.2423 -0.4385 C 0 0 -4.0817 0.9814 0.4028 H 0 0 0.6731 0.7586 -0.2145 H 0 0 4.1776 1.8193 0.9852 H 0 0 3.0807 -4.0110 -1.1588 H 0 0 0.2440 -1.9122 -1.0969 H 0 0 -2.9800 -3.2752 -0.7272 H 0 0 -0.7246 -0.4854 0.5607 H 0 0 -1.5063 1.2558 -1.2314 H 0 0 6.6709 -0.0176 -1.3099 H 0 0 6.0768 1.1138 -0.1250 H 0 0 4.7098 2.2606 -1.9115 H 0 0 5.3009 1.0826 -3.0974 H 0 0 6.4300 2.2042 -2.3216 H 0 0 5.5623 -3.3412 -1.2528 H 0 0 6.1798 -2.0012 -2.2213 H 0 0 4.7528 -2.8757 -2.7660 H 0 0 0.9306 -6.5341 1.4415 H 0 0 3.2292 -6.5379 1.9762 H 0 0 3.4509 -4.8019 1.3777 H 0 0 -2.6197 -4.8091 1.5202 H 0 0 -1.2793 -5.4666 2.4633 H 0 0 -1.7266 -6.2135 0.9135 H 0 0 3.5111 3.2426 2.9879 H 0 0 2.5576 4.7239 2.9092 H 0 0 3.6108 4.2990 1.5607 H 0 0 -0.7911 4.5543 4.3723 H 0 0 -3.4681 3.1037 0.7729 H 0 0 -2.2481 3.9583 1.6396 H 0 0 -4.2974 2.6579 4.1441 H 0 0 -4.2499 2.8026 -1.1587 H 0 0 -5.2119 1.4762 -1.7439 H 0 0 -3.2611 0.9162 -3.3626 H 0 0 -2.4927 2.4043 -2.8333 H 0 0 -4.7155 4.5161 -4.3553 H 0 0 -5.8412 -0.6738 -0.8321 H 0 0 -5.0547 -1.2304 0.6553 H 0 0 -5.1138 -2.2793 -0.7687 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 105 > 5.64637000000002 > 129.23858 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5161 3.1842 2.0452 C 0 0 -1.0440 1.9496 1.4399 C 0 0 0.0869 1.3419 0.9225 N 0 0 1.2444 2.0495 1.1580 C 0 0 0.8194 3.2584 1.8693 C 0 0 2.5252 1.7803 0.8652 C 0 0 2.9912 0.5327 0.2228 C 0 0 2.2659 -0.5122 -0.0457 N 0 0 3.1344 -1.4362 -0.5827 C 0 0 4.4594 -0.8414 -0.6271 C 0 0 4.4234 0.4023 -0.1278 C 0 0 2.8225 -2.6822 -0.9741 C 0 0 1.5165 -3.2415 -0.9273 C 0 0 0.4229 -2.4364 -1.1384 N 0 0 -0.7262 -3.1811 -1.1435 C 0 0 -0.3829 -4.5043 -0.9061 C 0 0 1.0464 -4.5407 -0.7867 C 0 0 -1.9526 -2.5516 -1.4534 C 0 0 -2.4266 -1.4553 -0.8407 C 0 0 -1.9104 -0.6998 0.1939 N 0 0 -2.8588 0.2631 0.7210 C 0 0 3 0 0 0 -3.7801 0.5022 -0.5161 C 0 0 2 0 0 0 -3.7840 -0.8763 -1.2271 C 0 0 2 0 0 0 -2.3292 1.5173 1.4073 C 0 0 5.4971 1.4231 0.0079 C 0 0 6.1164 1.4218 1.3979 C 0 0 5.6526 -1.5621 -1.1601 C 0 0 1.9080 -5.6619 -0.5578 C 0 0 1.6996 -6.9267 -0.9432 C 0 0 -1.3417 -5.6403 -0.8073 C 0 0 1.7558 4.3431 2.2884 C 0 0 -1.2344 4.2719 2.7062 C 0 0 -1.8027 5.1841 2.1294 O 0 0 -1.1395 4.1287 4.0473 O 0 0 -3.4709 2.2576 2.0994 C 0 0 -3.5006 2.0761 3.6015 C 0 0 -2.9953 0.8860 4.0028 O 0 0 -3.9882 2.8928 4.3728 O 0 0 -3.3704 1.6612 -1.4577 C 0 0 -2.0449 1.5208 -2.2015 C 0 0 -1.7158 2.7980 -2.9262 C 0 0 -2.3441 2.8557 -4.1257 O 0 0 -0.9955 3.6826 -2.4861 O 0 0 -3.8729 -0.7585 -2.3134 H 0 0 -4.9345 -1.7574 -0.7310 C 0 0 -4.7932 0.7425 -0.1670 H 0 0 0.0736 0.4640 0.4277 H 0 0 3.2956 2.4900 1.1461 H 0 0 3.6096 -3.3387 -1.3363 H 0 0 0.4643 -1.4407 -1.3120 H 0 0 -2.5653 -3.0325 -2.2127 H 0 0 -1.1392 -1.0617 0.7410 H 0 0 -3.4417 -0.2834 1.4769 H 0 0 5.1071 2.4197 -0.2267 H 0 0 6.2875 1.2437 -0.7298 H 0 0 6.5706 0.4515 1.6267 H 0 0 5.3738 1.6394 2.1721 H 0 0 6.9007 2.1830 1.4611 H 0 0 5.8274 -2.4866 -0.5995 H 0 0 6.5666 -0.9658 -1.0863 H 0 0 5.5102 -1.8153 -2.2159 H 0 0 2.8470 -5.4637 -0.0437 H 0 0 2.4390 -7.6897 -0.7214 H 0 0 0.8207 -7.2362 -1.4953 H 0 0 -2.3559 -5.2906 -0.5877 H 0 0 -1.0573 -6.3254 -0.0027 H 0 0 -1.3735 -6.1942 -1.7506 H 0 0 2.4984 3.9589 2.9955 H 0 0 1.2409 5.1749 2.7783 H 0 0 2.2801 4.7559 1.4200 H 0 0 -1.6017 4.8493 4.5261 H 0 0 -4.4453 1.9107 1.7373 H 0 0 -3.4450 3.3216 1.8562 H 0 0 -3.0504 0.7746 4.9757 H 0 0 -3.3755 2.6026 -0.8939 H 0 0 -4.1669 1.7778 -2.2058 H 0 0 -2.0686 0.7023 -2.9290 H 0 0 -1.2118 1.3139 -1.5267 H 0 0 -2.1464 3.6905 -4.6014 H 0 0 -5.8986 -1.2845 -0.9466 H 0 0 -4.8805 -1.9356 0.3485 H 0 0 -4.9262 -2.7323 -1.2303 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 106 > 5.65577999999999 > 129.24799 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4904 3.4090 1.6415 C 0 0 -0.2348 2.3980 0.8581 C 0 0 0.7768 1.6028 0.3541 N 0 0 2.0338 2.0026 0.7353 C 0 0 1.8235 3.1999 1.5518 C 0 0 3.2192 1.4379 0.4641 C 0 0 3.2858 0.1353 -0.2330 C 0 0 2.4172 -0.8261 -0.1065 N 0 0 2.9071 -1.8678 -0.8591 C 0 0 4.1518 -1.4324 -1.4721 C 0 0 4.4429 -0.1788 -1.0911 C 0 0 2.3479 -3.0856 -0.9598 C 0 0 1.1539 -3.4484 -0.2794 C 0 0 0.0412 -2.6566 -0.4460 N 0 0 -1.0378 -3.1754 0.2290 C 0 0 -0.6211 -4.3558 0.8279 C 0 0 0.7708 -4.5221 0.5097 C 0 0 -2.3057 -2.5445 0.1256 C 0 0 -2.5089 -1.2158 0.1007 C 0 0 -1.6165 -0.1891 0.2254 N 0 0 -2.0493 1.1003 -0.2836 C 0 0 3 0 0 0 -3.5778 0.8628 -0.5438 C 0 0 2 0 0 0 -3.8742 -0.6195 -0.1502 C 0 0 2 0 0 0 -1.5653 2.2412 0.6287 C 0 0 5.5659 0.7239 -1.4550 C 0 0 6.7173 0.6316 -0.4650 C 0 0 4.9551 -2.3060 -2.3753 C 0 0 1.5816 -5.6274 0.9265 C 0 0 2.9134 -5.6518 1.0637 C 0 0 -1.4630 -5.2795 1.6402 C 0 0 2.9387 3.9583 2.1876 C 0 0 -0.0518 4.4823 2.4717 C 0 0 -0.0399 5.6657 2.1762 O 0 0 -0.5297 3.9661 3.6258 O 0 0 -2.6120 3.2025 1.1441 C 0 0 -3.2568 2.6712 2.4028 C 0 0 -4.3917 3.3663 2.6725 O 0 0 -2.8290 1.7741 3.1137 O 0 0 -3.9483 1.0983 -2.0250 C 0 0 -3.8236 2.5582 -2.4500 C 0 0 -4.1810 2.7138 -3.9029 C 0 0 -5.5202 2.8455 -4.0656 O 0 0 -3.3772 2.6987 -4.8240 O 0 0 -4.3742 -1.1488 -0.9710 H 0 0 -4.7614 -0.7009 1.0929 C 0 0 -4.2174 1.5165 0.0544 H 0 0 0.6223 0.8316 -0.2767 H 0 0 4.1521 1.8747 0.8009 H 0 0 2.8414 -3.8668 -1.5312 H 0 0 0.0155 -1.8213 -1.0154 H 0 0 -3.1679 -3.2025 0.0426 H 0 0 -0.6525 -0.3822 0.4604 H 0 0 -1.5560 1.2492 -1.2539 H 0 0 5.2141 1.7599 -1.5172 H 0 0 5.9376 0.4795 -2.4567 H 0 0 7.1277 -0.3833 -0.4294 H 0 0 6.4021 0.9058 0.5469 H 0 0 7.5238 1.3100 -0.7614 H 0 0 5.8670 -1.8126 -2.7245 H 0 0 4.3730 -2.5851 -3.2597 H 0 0 5.2614 -3.2203 -1.8561 H 0 0 1.0560 -6.5435 1.1901 H 0 0 3.4055 -6.5578 1.4033 H 0 0 3.5440 -4.7932 0.8676 H 0 0 -0.9511 -5.5532 2.5685 H 0 0 -1.6733 -6.1936 1.0758 H 0 0 -2.4185 -4.8225 1.9154 H 0 0 3.5165 3.3089 2.8537 H 0 0 2.5817 4.8017 2.7858 H 0 0 3.6122 4.3614 1.4240 H 0 0 -0.8903 4.6609 4.2170 H 0 0 -3.3727 3.3840 0.3801 H 0 0 -2.2049 4.1905 1.3611 H 0 0 -4.8238 3.0517 3.4950 H 0 0 -4.9841 0.7729 -2.1897 H 0 0 -3.3263 0.4676 -2.6738 H 0 0 -2.8041 2.9353 -2.3176 H 0 0 -4.4760 3.2042 -1.8516 H 0 0 -5.7663 2.9325 -5.0111 H 0 0 -5.7204 -0.2031 0.9141 H 0 0 -4.2908 -0.2285 1.9609 H 0 0 -4.9727 -1.7431 1.3562 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 107 > 5.69468000000001 > 129.28689 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6223 3.1870 2.3083 C 0 0 -0.1556 2.3165 1.4163 C 0 0 0.8175 1.6374 0.7089 N 0 0 2.0945 1.9135 1.1260 C 0 0 1.9457 2.9639 2.1361 C 0 0 3.2461 1.3513 0.7324 C 0 0 3.2351 0.1825 -0.1764 C 0 0 2.3436 -0.7674 -0.1692 N 0 0 2.7668 -1.6790 -1.1096 C 0 0 3.9920 -1.1701 -1.7068 C 0 0 4.3391 -0.0066 -1.1350 C 0 0 2.1771 -2.8564 -1.3809 C 0 0 1.0133 -3.3174 -0.7070 C 0 0 -0.0996 -2.5144 -0.6754 N 0 0 -1.1115 -3.1081 0.0418 C 0 0 -0.6684 -4.3724 0.4147 C 0 0 0.6718 -4.5097 -0.0870 C 0 0 -2.3565 -2.4398 0.2064 C 0 0 -2.5055 -1.1099 0.3340 C 0 0 -1.5566 -0.1264 0.3770 N 0 0 -2.0199 1.2332 0.1645 C 0 0 3 0 0 0 -3.5516 1.0139 -0.0768 C 0 0 2 0 0 0 -3.8607 -0.4371 0.4016 C 0 0 2 0 0 0 -1.4976 2.1509 1.2808 C 0 0 5.4697 0.9207 -1.4004 C 0 0 6.6669 0.6318 -0.5073 C 0 0 4.7238 -1.8921 -2.7876 C 0 0 1.5751 -5.6156 0.0213 C 0 0 1.2516 -6.9120 0.0989 C 0 0 -1.4535 -5.3655 1.2016 C 0 0 3.1061 3.6307 2.7923 C 0 0 0.1352 4.2336 3.2048 C 0 0 0.1595 4.1749 4.4230 O 0 0 -0.3058 5.2851 2.4791 O 0 0 -2.5188 2.8578 2.1397 C 0 0 -3.0712 4.0783 1.4385 C 0 0 -4.0200 4.6654 2.2131 O 0 0 -2.7357 4.5033 0.3431 O 0 0 -3.9345 1.2333 -1.5633 C 0 0 -3.2885 0.2945 -2.5814 C 0 0 -3.7030 0.6766 -3.9769 C 0 0 -2.9053 1.6544 -4.4722 O 0 0 -4.6479 0.1912 -4.5818 O 0 0 -4.5860 -0.9209 -0.2630 H 0 0 -4.4131 -0.4726 1.8269 C 0 0 -4.1651 1.7291 0.4780 H 0 0 0.6208 0.9802 -0.0293 H 0 0 4.2055 1.6815 1.1135 H 0 0 2.6291 -3.5400 -2.0943 H 0 0 -0.1592 -1.6048 -1.1131 H 0 0 -3.2469 -3.0641 0.2255 H 0 0 -0.5788 -0.3621 0.4672 H 0 0 -1.5788 1.6169 -0.7650 H 0 0 5.1483 1.9593 -1.2628 H 0 0 5.7814 0.8463 -2.4486 H 0 0 7.0464 -0.3827 -0.6709 H 0 0 6.4127 0.7319 0.5528 H 0 0 7.4781 1.3334 -0.7264 H 0 0 5.0307 -2.8871 -2.4485 H 0 0 5.6302 -1.3637 -3.0980 H 0 0 4.0899 -2.0051 -3.6732 H 0 0 2.6392 -5.3852 0.0065 H 0 0 2.0330 -7.6626 0.1623 H 0 0 0.2278 -7.2651 0.0823 H 0 0 -0.8222 -5.8682 1.9408 H 0 0 -1.8892 -6.1177 0.5367 H 0 0 -2.2706 -4.8873 1.7514 H 0 0 3.6948 2.9045 3.3624 H 0 0 2.7963 4.4179 3.4859 H 0 0 3.7568 4.0951 2.0438 H 0 0 -0.6301 6.0141 3.0497 H 0 0 -2.1004 3.1683 3.0989 H 0 0 -3.3405 2.1837 2.3933 H 0 0 -4.3972 5.4629 1.7841 H 0 0 -3.6987 2.2726 -1.8288 H 0 0 -5.0259 1.1478 -1.6538 H 0 0 -3.5964 -0.7444 -2.4227 H 0 0 -2.1949 0.3085 -2.5293 H 0 0 -3.1740 1.9214 -5.3769 H 0 0 -5.3271 0.1258 1.9020 H 0 0 -3.6939 -0.0922 2.5595 H 0 0 -4.6633 -1.4990 2.1177 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 108 > 5.70421000000002 > 129.29642 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2429 3.4435 1.2803 C 0 0 -0.4344 2.3174 0.6258 C 0 0 0.6055 1.5860 0.0817 N 0 0 1.8437 2.0648 0.4315 C 0 0 1.5829 3.3169 1.1472 C 0 0 3.0531 1.5228 0.2316 C 0 0 3.1997 0.1564 -0.3173 C 0 0 2.3581 -0.8223 -0.1442 N 0 0 2.9446 -1.9209 -0.7300 C 0 0 4.2135 -1.5003 -1.3034 C 0 0 4.4269 -0.1993 -1.0545 C 0 0 2.4543 -3.1721 -0.7206 C 0 0 1.2245 -3.5349 -0.1070 C 0 0 0.0996 -2.8069 -0.4165 N 0 0 -1.0181 -3.3585 0.1640 C 0 0 -0.6079 -4.4721 0.8801 C 0 0 0.8166 -4.5766 0.7139 C 0 0 -2.2921 -2.8159 -0.1449 C 0 0 -2.5696 -1.5008 -0.1569 C 0 0 -1.7752 -0.4462 0.1979 N 0 0 -2.1738 0.8333 -0.3499 C 0 0 3 0 0 0 -3.6766 0.6062 -0.6941 C 0 0 2 0 0 0 -3.8668 -0.9496 -0.7153 C 0 0 2 0 0 0 -1.7453 1.9685 0.5895 C 0 0 5.5394 0.7054 -1.4467 C 0 0 6.6273 0.7689 -0.3849 C 0 0 5.1143 -2.4303 -2.0443 C 0 0 1.6340 -5.6126 1.2720 C 0 0 2.9425 -5.5511 1.5495 C 0 0 -1.4842 -5.3949 1.6550 C 0 0 2.6648 4.2452 1.5848 C 0 0 -0.3518 4.6450 1.8644 C 0 0 -0.2675 4.9653 3.0384 O 0 0 -0.9701 5.3630 0.8996 O 0 0 -2.8168 2.6238 1.4328 C 0 0 -3.2990 1.6753 2.5098 C 0 0 -4.5481 2.0231 2.9136 O 0 0 -2.6652 0.7519 2.9989 O 0 0 -4.1090 1.2035 -2.0539 C 0 0 -4.1550 2.7298 -2.1147 C 0 0 -2.8081 3.3700 -2.3363 C 0 0 -2.7282 4.5559 -1.6831 O 0 0 -1.9133 2.9211 -3.0374 O 0 0 -3.9839 -1.3033 -1.7479 H 0 0 -5.0940 -1.3642 0.0957 C 0 0 -4.3333 1.0192 0.0773 H 0 0 0.4773 0.7049 -0.3928 H 0 0 3.9584 2.0283 0.5477 H 0 0 3.0326 -3.9822 -1.1567 H 0 0 0.0883 -2.0072 -1.0355 H 0 0 -3.0618 -3.5226 -0.4438 H 0 0 -0.8470 -0.6060 0.5684 H 0 0 -1.6333 0.9537 -1.2977 H 0 0 5.1566 1.7128 -1.6445 H 0 0 5.9833 0.3716 -2.3918 H 0 0 7.0739 -0.2173 -0.2173 H 0 0 6.2375 1.1314 0.5718 H 0 0 7.4242 1.4488 -0.7033 H 0 0 5.4278 -3.2588 -1.4006 H 0 0 6.0230 -1.9333 -2.3969 H 0 0 4.6054 -2.8434 -2.9215 H 0 0 1.1310 -6.5439 1.5268 H 0 0 3.4431 -6.4094 1.9865 H 0 0 3.5415 -4.6648 1.3758 H 0 0 -2.4930 -4.9888 1.7798 H 0 0 -1.0735 -5.5689 2.6546 H 0 0 -1.5673 -6.3579 1.1416 H 0 0 3.3045 3.7644 2.3320 H 0 0 2.2714 5.1631 2.0313 H 0 0 3.2854 4.5425 0.7325 H 0 0 -1.3688 6.1865 1.2537 H 0 0 -3.6524 2.9432 0.8069 H 0 0 -2.4785 3.5130 1.9616 H 0 0 -4.8767 1.4343 3.6262 H 0 0 -5.1238 0.8417 -2.2677 H 0 0 -3.4696 0.8107 -2.8544 H 0 0 -4.6216 3.1282 -1.2090 H 0 0 -4.7816 3.0390 -2.9598 H 0 0 -1.8610 4.9922 -1.8246 H 0 0 -5.9957 -0.8808 -0.2951 H 0 0 -4.9904 -1.0868 1.1506 H 0 0 -5.2519 -2.4465 0.0487 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 109 > 5.70896999999999 > 129.30118 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3110 2.7698 2.6637 C 0 0 -0.8668 1.6581 1.8721 C 0 0 0.2537 1.1143 1.2626 N 0 0 1.4286 1.7382 1.6217 C 0 0 1.0276 2.8338 2.5090 C 0 0 2.7094 1.4747 1.3224 C 0 0 3.1697 0.3041 0.5459 C 0 0 2.4474 -0.7221 0.2087 N 0 0 3.3145 -1.5967 -0.4078 C 0 0 4.6338 -0.9888 -0.4300 C 0 0 4.5943 0.2199 0.1497 C 0 0 3.0023 -2.8180 -0.8717 C 0 0 1.6927 -3.3691 -0.8431 C 0 0 0.6154 -2.5423 -1.0459 N 0 0 -0.5459 -3.2649 -1.0777 C 0 0 -0.2293 -4.5984 -0.8657 C 0 0 1.1997 -4.6626 -0.7336 C 0 0 -1.7449 -2.5924 -1.3984 C 0 0 -2.2101 -1.5181 -0.7420 C 0 0 -1.7335 -0.8532 0.3721 N 0 0 -2.6810 0.1237 0.8827 C 0 0 3 0 0 0 -3.4263 0.5220 -0.4285 C 0 0 2 0 0 0 -3.4994 -0.8336 -1.1875 C 0 0 2 0 0 0 -2.1602 1.2614 1.7603 C 0 0 5.6711 1.2190 0.3886 C 0 0 5.5960 2.3866 -0.5842 C 0 0 5.8181 -1.6597 -1.0421 C 0 0 2.0425 -5.8013 -0.5220 C 0 0 1.8089 -7.0597 -0.9136 C 0 0 -1.2100 -5.7178 -0.8044 C 0 0 1.9896 3.8039 3.1124 C 0 0 -0.9896 3.7495 3.5092 C 0 0 -1.1933 3.6139 4.7045 O 0 0 -1.3049 4.8421 2.7793 O 0 0 -3.2981 1.8573 2.5857 C 0 0 -4.1989 2.7845 1.8057 C 0 0 -3.5237 3.8290 1.2743 O 0 0 -5.4073 2.6313 1.6881 O 0 0 -2.6759 1.5919 -1.2599 C 0 0 -3.5244 2.1325 -2.4146 C 0 0 -2.8122 3.2325 -3.1628 C 0 0 -3.6227 3.7402 -4.1266 O 0 0 -1.6736 3.6253 -2.9584 O 0 0 -3.5015 -0.6863 -2.2727 H 0 0 -4.7419 -1.6386 -0.7998 C 0 0 -4.4312 0.8932 -0.1984 H 0 0 0.2202 0.3220 0.6399 H 0 0 3.4901 2.1145 1.7192 H 0 0 3.7827 -3.4523 -1.2837 H 0 0 0.6759 -1.5443 -1.2000 H 0 0 -2.3234 -2.9960 -2.2260 H 0 0 -1.0133 -1.2757 0.9447 H 0 0 -3.3750 -0.4565 1.5075 H 0 0 6.6570 0.7506 0.2948 H 0 0 5.6265 1.5874 1.4192 H 0 0 4.6513 2.9316 -0.4900 H 0 0 5.6891 2.0436 -1.6203 H 0 0 6.4103 3.0918 -0.3889 H 0 0 6.0562 -2.5848 -0.5066 H 0 0 6.7119 -1.0301 -1.0223 H 0 0 5.6230 -1.9045 -2.0917 H 0 0 2.9898 -5.6238 -0.0154 H 0 0 2.5374 -7.8364 -0.7037 H 0 0 0.9201 -7.3518 -1.4590 H 0 0 -0.9563 -6.4180 -0.0025 H 0 0 -1.2303 -6.2589 -1.7555 H 0 0 -2.2226 -5.3522 -0.6039 H 0 0 2.7169 3.2836 3.7445 H 0 0 1.4943 4.5515 3.7391 H 0 0 2.5305 4.3460 2.3296 H 0 0 -1.7467 5.5299 3.3213 H 0 0 -2.9749 2.3739 3.4868 H 0 0 -3.9243 1.0425 2.9734 H 0 0 -4.1155 4.4332 0.7774 H 0 0 -1.7339 1.1888 -1.6530 H 0 0 -2.3971 2.4383 -0.6249 H 0 0 -4.4603 2.5428 -2.0187 H 0 0 -3.7572 1.3383 -3.1301 H 0 0 -3.1834 4.4573 -4.6318 H 0 0 -5.6509 -1.0817 -1.0509 H 0 0 -4.7723 -1.8685 0.2703 H 0 0 -4.7752 -2.5894 -1.3428 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 110 > 5.73527000000001 > 129.32748 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3675 3.4428 1.4477 C 0 0 -0.2003 2.3544 0.6329 C 0 0 0.7765 1.3785 0.6779 N 0 0 1.9289 1.7921 1.3085 C 0 0 1.6117 3.1126 1.8594 C 0 0 3.1311 1.2026 1.4013 C 0 0 3.4147 -0.1000 0.7644 C 0 0 2.5380 -1.0251 0.5160 N 0 0 3.2329 -2.0535 -0.0768 C 0 0 4.6320 -1.6617 -0.1480 C 0 0 4.8001 -0.4418 0.3859 C 0 0 2.7058 -3.2104 -0.5159 C 0 0 1.3291 -3.5778 -0.4281 C 0 0 0.3943 -2.6493 -0.0290 N 0 0 -0.8737 -3.1638 -0.0590 C 0 0 -0.7716 -4.4844 -0.4688 C 0 0 0.6238 -4.7462 -0.6891 C 0 0 -1.9663 -2.3693 0.3689 C 0 0 -2.1094 -1.0487 0.1611 C 0 0 -1.3303 -0.1452 -0.5246 N 0 0 -1.9621 1.1350 -0.8088 C 0 0 3 0 0 0 -3.4531 0.8369 -0.4103 C 0 0 2 0 0 0 -3.3648 -0.3275 0.6102 C 0 0 2 0 0 0 -1.3598 2.3424 -0.0728 C 0 0 6.0120 0.4101 0.5160 C 0 0 6.6810 0.2482 1.8727 C 0 0 5.6882 -2.5376 -0.7339 C 0 0 1.1568 -6.0031 -1.1199 C 0 0 2.2998 -6.5692 -0.7128 C 0 0 -1.8896 -5.4569 -0.6282 C 0 0 2.5323 3.8543 2.7699 C 0 0 -0.3189 4.6314 1.9589 C 0 0 -1.2920 4.6079 2.6944 O 0 0 0.2837 5.7508 1.4982 O 0 0 -2.1711 3.6109 -0.3266 C 0 0 -1.4200 4.6738 -1.0998 C 0 0 -0.6361 4.1510 -2.0735 O 0 0 -1.5599 5.8762 -0.9200 O 0 0 -4.2655 0.4523 -1.6741 C 0 0 -5.7746 0.3466 -1.4348 C 0 0 -6.4297 1.6857 -1.1967 C 0 0 -7.6751 1.5126 -0.6849 O 0 0 -5.9462 2.7795 -1.4467 O 0 0 -4.2399 -0.9824 0.5446 H 0 0 -3.2421 0.1699 2.0509 C 0 0 -3.9376 1.6995 0.0583 H 0 0 0.7240 0.5217 0.1504 H 0 0 3.9521 1.6886 1.9163 H 0 0 3.3683 -3.9370 -0.9772 H 0 0 0.6151 -1.7067 0.2594 H 0 0 -2.7715 -2.8963 0.8768 H 0 0 -0.5350 -0.4655 -1.0623 H 0 0 -1.8783 1.3358 -1.8838 H 0 0 5.7558 1.4629 0.3523 H 0 0 6.7360 0.1620 -0.2684 H 0 0 7.0009 -0.7867 2.0343 H 0 0 6.0082 0.5272 2.6901 H 0 0 7.5679 0.8872 1.9339 H 0 0 5.7280 -3.4980 -0.2091 H 0 0 6.6844 -2.0915 -0.6616 H 0 0 5.4887 -2.7263 -1.7939 H 0 0 0.5471 -6.5801 -1.8123 H 0 0 2.5890 -7.5435 -1.0940 H 0 0 2.9577 -6.1032 0.0118 H 0 0 -1.7686 -6.2906 0.0711 H 0 0 -1.9071 -5.8567 -1.6472 H 0 0 -2.8638 -4.9963 -0.4376 H 0 0 2.0746 4.7563 3.1859 H 0 0 3.4373 4.1601 2.2350 H 0 0 2.8245 3.2262 3.6183 H 0 0 -0.1569 6.5637 1.8253 H 0 0 -2.5514 4.0205 0.6119 H 0 0 -3.0535 3.4050 -0.9431 H 0 0 -0.1855 4.8500 -2.5934 H 0 0 -3.9062 -0.5059 -2.0699 H 0 0 -4.0859 1.1999 -2.4575 H 0 0 -5.9868 -0.3083 -0.5847 H 0 0 -6.2448 -0.0866 -2.3252 H 0 0 -8.1278 2.3694 -0.5333 H 0 0 -4.1213 0.7619 2.3270 H 0 0 -2.3555 0.7920 2.2060 H 0 0 -3.1766 -0.6740 2.7465 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 111 > 5.76161999999999 > 129.35383 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2402 2.7901 2.5207 C 0 0 -0.8443 1.7091 1.7224 C 0 0 0.2410 1.1690 1.0505 N 0 0 1.4339 1.7908 1.3491 C 0 0 1.0871 2.8595 2.2902 C 0 0 2.6919 1.5435 0.9549 C 0 0 3.0952 0.3994 0.1112 C 0 0 2.3676 -0.6408 -0.1660 N 0 0 3.1818 -1.4753 -0.8998 C 0 0 4.4733 -0.8297 -1.0542 C 0 0 4.4705 0.3588 -0.4333 C 0 0 2.8428 -2.6881 -1.3671 C 0 0 1.5529 -3.2600 -1.2039 C 0 0 0.4561 -2.4427 -1.3468 N 0 0 -0.7024 -3.1690 -1.2878 C 0 0 -0.3610 -4.4947 -1.0782 C 0 0 1.0737 -4.5474 -1.0083 C 0 0 -1.9205 -2.5027 -1.5423 C 0 0 -2.3466 -1.4265 -0.8624 C 0 0 -1.8049 -0.7631 0.2228 N 0 0 -2.7190 0.2158 0.7869 C 0 0 3 0 0 0 -3.5336 0.6195 -0.4795 C 0 0 2 0 0 0 -3.6562 -0.7357 -1.2342 C 0 0 2 0 0 0 -2.1495 1.3453 1.6434 C 0 0 5.5217 1.4067 -0.3380 C 0 0 6.3541 1.2680 0.9280 C 0 0 5.6020 -1.4496 -1.8077 C 0 0 1.8438 -5.7402 -0.8175 C 0 0 3.0673 -5.8346 -0.2814 C 0 0 -1.3026 -5.6432 -0.9651 C 0 0 2.0866 3.8000 2.8787 C 0 0 -0.8624 3.7058 3.4744 C 0 0 -1.2895 4.8155 3.2047 O 0 0 -0.8483 3.1486 4.7072 O 0 0 -3.2565 1.9884 2.4763 C 0 0 -4.0565 3.0202 1.7168 C 0 0 -3.2828 4.0272 1.2491 O 0 0 -5.2695 2.9732 1.5619 O 0 0 -2.8213 1.6821 -1.3519 C 0 0 -3.7315 2.2378 -2.4453 C 0 0 -3.0175 3.3044 -3.2304 C 0 0 -3.1230 4.5115 -2.6227 O 0 0 -2.4004 3.1111 -4.2680 O 0 0 -3.7186 -0.5861 -2.3173 H 0 0 -4.8787 -1.5357 -0.7790 C 0 0 -4.5211 0.9985 -0.1924 H 0 0 0.1682 0.4045 0.3972 H 0 0 3.4986 2.1735 1.3137 H 0 0 3.5788 -3.2905 -1.8921 H 0 0 0.5006 -1.4490 -1.5311 H 0 0 -2.5440 -2.9072 -2.3361 H 0 0 -1.0539 -1.1876 0.7528 H 0 0 -3.3793 -0.3641 1.4476 H 0 0 5.0697 2.4040 -0.3802 H 0 0 6.1878 1.3550 -1.2067 H 0 0 6.8703 0.3022 0.9573 H 0 0 5.7371 1.3494 1.8287 H 0 0 7.1131 2.0559 0.9676 H 0 0 5.8776 -2.4128 -1.3652 H 0 0 6.4993 -0.8240 -1.8007 H 0 0 5.3241 -1.6132 -2.8542 H 0 0 1.3715 -6.6768 -1.1081 H 0 0 3.5395 -6.8064 -0.1774 H 0 0 3.6200 -4.9759 0.0804 H 0 0 -2.3422 -5.3094 -0.8865 H 0 0 -1.0789 -6.2386 -0.0740 H 0 0 -1.2198 -6.2890 -1.8452 H 0 0 2.8434 3.2518 3.4495 H 0 0 1.6301 4.5250 3.5593 H 0 0 2.5883 4.3701 2.0896 H 0 0 -1.2458 3.7406 5.3809 H 0 0 -2.9135 2.4353 3.4073 H 0 0 -3.9575 1.2128 2.8120 H 0 0 -3.8087 4.6986 0.7646 H 0 0 -1.9122 1.2686 -1.8070 H 0 0 -2.4857 2.5202 -0.7342 H 0 0 -4.6489 2.6626 -2.0216 H 0 0 -4.0449 1.4604 -3.1496 H 0 0 -2.6507 5.2127 -3.1202 H 0 0 -5.7978 -0.9744 -0.9779 H 0 0 -4.8501 -1.7676 0.2908 H 0 0 -4.9461 -2.4853 -1.3210 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 112 > 5.77072000000001 > 129.36293 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3683 3.4582 1.3271 C 0 0 -0.2386 2.3782 0.5392 C 0 0 0.8508 1.6395 0.1128 N 0 0 2.0424 2.0791 0.6350 C 0 0 1.7122 3.3091 1.3593 C 0 0 3.2597 1.5214 0.5732 C 0 0 3.4558 0.1644 0.0169 C 0 0 2.5784 -0.7973 0.0502 N 0 0 3.2237 -1.9026 -0.4554 C 0 0 4.5686 -1.5021 -0.8376 C 0 0 4.7681 -0.2082 -0.5444 C 0 0 2.7156 -3.1449 -0.5216 C 0 0 1.4014 -3.4801 -0.0954 C 0 0 0.3443 -2.7388 -0.5618 N 0 0 -0.8466 -3.2526 -0.1081 C 0 0 -0.5573 -4.3563 0.6825 C 0 0 0.8722 -4.5099 0.6697 C 0 0 -2.0593 -2.6845 -0.5769 C 0 0 -2.3039 -1.3636 -0.6262 C 0 0 -1.5367 -0.3254 -0.1746 N 0 0 -1.8657 0.9750 -0.7206 C 0 0 3 0 0 0 -3.3243 0.7639 -1.2366 C 0 0 2 0 0 0 -3.5132 -0.7876 -1.3350 C 0 0 2 0 0 0 -1.5405 2.0735 0.3033 C 0 0 5.9417 0.6775 -0.7626 C 0 0 6.8744 0.6980 0.4393 C 0 0 5.5481 -2.4434 -1.4535 C 0 0 1.6878 -5.5005 1.3062 C 0 0 1.3413 -6.7577 1.6075 C 0 0 -1.5650 -5.1998 1.3842 C 0 0 2.7420 4.1936 1.9762 C 0 0 -0.2821 4.6461 1.8765 C 0 0 -0.7349 5.5610 1.2083 O 0 0 -0.3162 4.5676 3.2258 O 0 0 -2.7035 2.7443 0.9984 C 0 0 -3.3290 1.8085 2.0099 C 0 0 -4.6014 2.1989 2.2806 O 0 0 -2.7838 0.8596 2.5537 O 0 0 -3.5820 1.4056 -2.6194 C 0 0 -3.5528 2.9332 -2.6447 C 0 0 -4.7882 3.5569 -2.0415 C 0 0 -4.6370 4.9039 -1.9607 O 0 0 -5.7950 2.9659 -1.6818 O 0 0 -3.4865 -1.1063 -2.3854 H 0 0 -4.8448 -1.2176 -0.7200 C 0 0 -4.0616 1.1527 -0.5292 H 0 0 0.7718 0.7865 -0.4199 H 0 0 4.1236 2.0001 1.0205 H 0 0 3.3358 -3.9669 -0.8687 H 0 0 0.4290 -1.9473 -1.1858 H 0 0 -2.8006 -3.3772 -0.9668 H 0 0 -0.6657 -0.5040 0.3086 H 0 0 -1.2254 1.1378 -1.5992 H 0 0 5.6105 1.6968 -0.9912 H 0 0 6.5041 0.3479 -1.6438 H 0 0 7.2703 -0.3014 0.6496 H 0 0 6.3651 1.0573 1.3393 H 0 0 7.7233 1.3617 0.2457 H 0 0 6.5082 -1.9627 -1.6635 H 0 0 5.1628 -2.8350 -2.4008 H 0 0 5.7487 -3.2858 -0.7831 H 0 0 2.7108 -5.2143 1.5454 H 0 0 2.0604 -7.4192 2.0804 H 0 0 0.3652 -7.1699 1.3839 H 0 0 -1.2240 -5.4627 2.3904 H 0 0 -1.7509 -6.1190 0.8202 H 0 0 -2.5192 -4.6743 1.4957 H 0 0 3.2738 3.6659 2.7748 H 0 0 2.3073 5.0975 2.4132 H 0 0 3.4714 4.5161 1.2258 H 0 0 -0.7530 5.3490 3.6271 H 0 0 -3.4490 3.0642 0.2695 H 0 0 -2.4294 3.6386 1.5526 H 0 0 -5.0255 1.6189 2.9485 H 0 0 -4.5506 1.0565 -3.0003 H 0 0 -2.8263 1.0385 -3.3263 H 0 0 -3.5100 3.2630 -3.6895 H 0 0 -2.6654 3.3139 -2.1311 H 0 0 -5.4285 5.3365 -1.5752 H 0 0 -5.6792 -0.7095 -1.2151 H 0 0 -4.8891 -0.9798 0.3489 H 0 0 -5.0023 -2.2957 -0.8295 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 113 > 5.78393 > 129.37614 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3102 2.7002 2.6669 C 0 0 -0.8864 1.6253 1.8401 C 0 0 0.2252 1.0702 1.2254 N 0 0 1.4096 1.6749 1.5872 C 0 0 1.0282 2.7510 2.5063 C 0 0 2.6837 1.4088 1.2625 C 0 0 3.1161 0.2586 0.4415 C 0 0 2.3876 -0.7704 0.1277 N 0 0 3.2277 -1.6230 -0.5535 C 0 0 4.5378 -1.0012 -0.6348 C 0 0 4.5176 0.1969 -0.0322 C 0 0 2.8960 -2.8349 -1.0287 C 0 0 1.5896 -3.3854 -0.9376 C 0 0 0.5157 -2.5510 -1.1424 N 0 0 -0.6553 -3.2591 -1.1508 C 0 0 -0.3478 -4.5899 -0.9229 C 0 0 1.0791 -4.6646 -0.7689 C 0 0 -1.8460 -2.5740 -1.4746 C 0 0 -2.2932 -1.4918 -0.8183 C 0 0 -1.8038 -0.8384 0.2974 N 0 0 -2.7312 0.1569 0.8084 C 0 0 3 0 0 0 -3.4640 0.5745 -0.5029 C 0 0 2 0 0 0 -3.5667 -0.7785 -1.2645 C 0 0 2 0 0 0 -2.1901 1.2763 1.6964 C 0 0 5.5934 1.2060 0.1645 C 0 0 5.4452 2.3931 -0.7760 C 0 0 5.6931 -1.6492 -1.3221 C 0 0 1.8170 -5.8694 -0.5329 C 0 0 3.0059 -5.9827 0.0727 C 0 0 -1.3124 -5.7234 -0.8660 C 0 0 2.0076 3.6824 3.1415 C 0 0 -0.9694 3.6345 3.5770 C 0 0 -1.3764 4.7422 3.2704 O 0 0 -1.0146 3.0976 4.8181 O 0 0 -3.3279 1.9272 2.4798 C 0 0 -4.0921 2.9576 1.6829 C 0 0 -3.2965 3.9607 1.2446 O 0 0 -5.2977 2.9132 1.4776 O 0 0 -2.6849 1.6249 -1.3314 C 0 0 -3.5139 2.1828 -2.4868 C 0 0 -2.7605 3.2754 -3.1953 C 0 0 -1.8564 2.7605 -4.0641 O 0 0 -2.9231 4.4719 -3.0045 O 0 0 -3.5639 -0.6287 -2.3493 H 0 0 -4.8271 -1.5563 -0.8800 C 0 0 -4.4599 0.9702 -0.2733 H 0 0 0.1764 0.3031 0.5728 H 0 0 3.4780 2.0291 1.6636 H 0 0 3.6517 -3.4547 -1.5034 H 0 0 0.5864 -1.5584 -1.3239 H 0 0 -2.4281 -2.9680 -2.3041 H 0 0 -1.0923 -1.2760 0.8697 H 0 0 -3.4389 -0.4109 1.4293 H 0 0 6.5780 0.7542 0.0018 H 0 0 5.6049 1.5519 1.2038 H 0 0 4.5010 2.9226 -0.6136 H 0 0 5.4805 2.0738 -1.8232 H 0 0 6.2606 3.1055 -0.6139 H 0 0 5.9659 -2.5829 -0.8192 H 0 0 6.5820 -1.0124 -1.3357 H 0 0 5.4449 -1.8741 -2.3649 H 0 0 1.3467 -6.7989 -0.8485 H 0 0 3.4550 -6.9619 0.2051 H 0 0 3.5513 -5.1323 0.4644 H 0 0 -2.3493 -5.3732 -0.8527 H 0 0 -1.1533 -6.3193 0.0385 H 0 0 -1.1855 -6.3731 -1.7379 H 0 0 2.7241 3.1280 3.7566 H 0 0 1.5252 4.4190 3.7908 H 0 0 2.5597 4.2392 2.3770 H 0 0 -1.4360 3.7040 5.4638 H 0 0 -3.0222 2.3777 3.4220 H 0 0 -4.0446 1.1553 2.7901 H 0 0 -3.7999 4.6323 0.7369 H 0 0 -1.7506 1.1994 -1.7192 H 0 0 -2.3856 2.4652 -0.6978 H 0 0 -4.4541 2.6091 -2.1178 H 0 0 -3.7847 1.4138 -3.2172 H 0 0 -1.3506 3.4638 -4.5242 H 0 0 -5.7232 -0.9788 -1.1311 H 0 0 -4.8642 -1.7877 0.1896 H 0 0 -4.8806 -2.5050 -1.4251 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 114 > 5.79894000000002 > 129.39115 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3497 3.4113 1.5773 C 0 0 -0.3850 2.3799 0.8312 C 0 0 0.6204 1.6248 0.2558 N 0 0 1.8836 2.0539 0.5865 C 0 0 1.6809 3.2468 1.4122 C 0 0 3.0761 1.5150 0.2957 C 0 0 3.1808 0.1825 -0.3356 C 0 0 2.3222 -0.7842 -0.1880 N 0 0 2.8751 -1.8692 -0.8275 C 0 0 4.1368 -1.4504 -1.4153 C 0 0 4.3806 -0.1641 -1.1203 C 0 0 2.3560 -3.1081 -0.8433 C 0 0 1.1233 -3.4378 -0.2174 C 0 0 0.0154 -2.6820 -0.5105 N 0 0 -1.0957 -3.1873 0.1180 C 0 0 -0.6993 -4.2944 0.8554 C 0 0 0.7096 -4.4631 0.6209 C 0 0 -2.3581 -2.6125 -0.1747 C 0 0 -2.6090 -1.2919 -0.1628 C 0 0 -1.7999 -0.2534 0.2268 N 0 0 -2.2365 1.0600 -0.2175 C 0 0 3 0 0 0 -3.7680 0.8178 -0.3775 C 0 0 2 0 0 0 -3.8992 -0.7024 -0.7111 C 0 0 2 0 0 0 -1.7215 2.1656 0.7149 C 0 0 5.4980 0.7367 -1.5052 C 0 0 6.6197 0.7270 -0.4777 C 0 0 4.9984 -2.3681 -2.2151 C 0 0 1.6050 -5.4622 1.1219 C 0 0 1.2975 -6.7151 1.4785 C 0 0 -1.5958 -5.1301 1.7020 C 0 0 2.8011 4.0478 1.9846 C 0 0 -0.1837 4.4772 2.4220 C 0 0 -0.5337 4.3364 3.5819 O 0 0 -0.2234 5.6341 1.7232 O 0 0 -2.7553 3.0051 1.4331 C 0 0 -3.1010 2.3956 2.7730 C 0 0 -4.0224 3.1671 3.4063 O 0 0 -2.6426 1.3664 3.2458 O 0 0 -4.5064 1.7092 -1.4040 C 0 0 -3.8666 1.8340 -2.7908 C 0 0 -2.8645 2.9605 -2.8931 C 0 0 -2.1288 2.8275 -4.0266 O 0 0 -2.7291 3.8827 -2.1035 O 0 0 -3.9116 -0.8536 -1.7971 H 0 0 -5.1722 -1.2999 -0.1106 C 0 0 -4.2602 0.9678 0.5933 H 0 0 0.4513 0.8159 -0.3223 H 0 0 4.0016 1.9855 0.6085 H 0 0 2.9020 -3.9238 -1.3092 H 0 0 0.0109 -1.8895 -1.1392 H 0 0 -3.1356 -3.3013 -0.4937 H 0 0 -0.8711 -0.4326 0.5859 H 0 0 -1.7932 1.2240 -1.2062 H 0 0 5.1300 1.7600 -1.6412 H 0 0 5.9039 0.4390 -2.4789 H 0 0 7.0478 -0.2754 -0.3692 H 0 0 6.2683 1.0539 0.5062 H 0 0 7.4221 1.4030 -0.7900 H 0 0 5.9112 -1.8776 -2.5663 H 0 0 4.4602 -2.7310 -3.0970 H 0 0 5.3058 -3.2308 -1.6145 H 0 0 2.6561 -5.1871 1.1943 H 0 0 2.0758 -7.3837 1.8326 H 0 0 0.2940 -7.1171 1.4145 H 0 0 -2.5177 -4.5968 1.9562 H 0 0 -1.1084 -5.3966 2.6449 H 0 0 -1.8730 -6.0473 1.1733 H 0 0 3.4318 3.4257 2.6282 H 0 0 2.4461 4.8865 2.5911 H 0 0 3.4224 4.4641 1.1847 H 0 0 -0.5767 6.3745 2.2611 H 0 0 -3.6697 3.1065 0.8491 H 0 0 -2.4161 4.0297 1.5865 H 0 0 -4.2681 2.7960 4.2805 H 0 0 -4.6626 2.7070 -0.9820 H 0 0 -5.5137 1.2951 -1.5397 H 0 0 -4.6534 2.0572 -3.5214 H 0 0 -3.3858 0.8969 -3.0866 H 0 0 -1.4762 3.5532 -4.1248 H 0 0 -6.0595 -0.7628 -0.4604 H 0 0 -5.1589 -1.2537 0.9841 H 0 0 -5.2917 -2.3493 -0.3991 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 115 > 5.82930000000002 > 129.42151 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4058 3.2050 2.0495 C 0 0 -0.9826 1.9967 1.4337 C 0 0 0.1303 1.3371 0.9372 N 0 0 1.3167 1.9824 1.2067 C 0 0 0.9362 3.2099 1.9101 C 0 0 2.5895 1.6541 0.9402 C 0 0 3.0120 0.4004 0.2805 C 0 0 2.2536 -0.6217 0.0170 N 0 0 3.0866 -1.5637 -0.5441 C 0 0 4.4283 -1.0090 -0.5995 C 0 0 4.4339 0.2351 -0.0994 C 0 0 2.7294 -2.7942 -0.9463 C 0 0 1.4055 -3.3058 -0.8827 C 0 0 0.3509 -2.4567 -1.1293 N 0 0 -0.8315 -3.1472 -1.1516 C 0 0 -0.5500 -4.4792 -0.8947 C 0 0 0.8691 -4.5734 -0.7040 C 0 0 -2.0181 -2.4642 -1.4984 C 0 0 -2.4523 -1.3425 -0.9016 C 0 0 -1.9229 -0.6094 0.1436 N 0 0 -2.8434 0.3886 0.6558 C 0 0 3 0 0 0 -3.7228 0.6738 -0.6009 C 0 0 2 0 0 0 -3.7722 -0.7009 -1.3183 C 0 0 2 0 0 0 -2.2841 1.6157 1.3754 C 0 0 5.5487 1.2041 0.0820 C 0 0 5.5404 2.2941 -0.9799 C 0 0 5.5889 -1.7626 -1.1587 C 0 0 1.5806 -5.7856 -0.4282 C 0 0 2.7304 -5.9095 0.2470 C 0 0 -1.5336 -5.5969 -0.8382 C 0 0 1.9151 4.2530 2.3391 C 0 0 -1.0774 4.3599 2.6402 C 0 0 -1.5489 5.2885 2.0046 O 0 0 -1.0716 4.2529 3.9876 O 0 0 -3.4160 2.3771 2.0576 C 0 0 -3.8174 1.6850 3.3376 C 0 0 -2.9113 1.8934 4.3228 O 0 0 -4.8265 1.0072 3.4742 O 0 0 -3.2372 1.8154 -1.5277 C 0 0 -1.9022 1.6160 -2.2404 C 0 0 -1.5067 2.8731 -2.9669 C 0 0 -2.0862 2.9338 -4.1906 O 0 0 -0.7777 3.7417 -2.5096 O 0 0 -3.8287 -0.5753 -2.4059 H 0 0 -4.9741 -1.5295 -0.8546 C 0 0 -4.7317 0.9581 -0.2733 H 0 0 0.0856 0.4620 0.4394 H 0 0 3.3859 2.3246 1.2437 H 0 0 3.4869 -3.4706 -1.3332 H 0 0 0.4418 -1.4685 -1.3249 H 0 0 -2.6342 -2.9203 -2.2697 H 0 0 -1.1869 -1.0119 0.7107 H 0 0 -3.4652 -0.1485 1.3855 H 0 0 6.5147 0.6885 0.0445 H 0 0 5.5032 1.6535 1.0799 H 0 0 4.6178 2.8825 -0.9490 H 0 0 5.6381 1.8676 -1.9840 H 0 0 6.3797 2.9791 -0.8221 H 0 0 5.7863 -2.6617 -0.5656 H 0 0 6.5071 -1.1686 -1.1689 H 0 0 5.3915 -2.0633 -2.1932 H 0 0 1.1201 -6.7100 -0.7716 H 0 0 3.1631 -6.8922 0.4054 H 0 0 3.2573 -5.0627 0.6711 H 0 0 -2.5644 -5.2296 -0.8182 H 0 0 -1.3813 -6.2000 0.0628 H 0 0 -1.4209 -6.2444 -1.7137 H 0 0 2.6269 3.8387 3.0608 H 0 0 1.4322 5.1106 2.8169 H 0 0 2.4726 4.6358 1.4778 H 0 0 -1.5088 5.0184 4.4177 H 0 0 -4.2992 2.4241 1.4106 H 0 0 -3.2137 3.4208 2.2795 H 0 0 -3.1651 1.4398 5.1547 H 0 0 -3.2110 2.7543 -0.9604 H 0 0 -4.0094 1.9711 -2.2940 H 0 0 -1.9419 0.7932 -2.9623 H 0 0 -1.0931 1.3819 -1.5454 H 0 0 -1.8442 3.7554 -4.6689 H 0 0 -5.9096 -1.0114 -1.0911 H 0 0 -4.9549 -1.7142 0.2251 H 0 0 -4.9988 -2.5018 -1.3583 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 116 > 5.87119000000001 > 129.4634 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3453 3.2867 1.5555 C 0 0 -0.3238 2.2533 0.7540 C 0 0 0.7295 1.5321 0.2213 N 0 0 1.9616 1.9716 0.6422 C 0 0 1.6872 3.1500 1.4675 C 0 0 3.1762 1.4462 0.4274 C 0 0 3.3287 0.1177 -0.2032 C 0 0 2.4807 -0.8635 -0.0913 N 0 0 3.0716 -1.9353 -0.7189 C 0 0 4.3480 -1.4933 -1.2567 C 0 0 4.5628 -0.2064 -0.9423 C 0 0 2.5719 -3.1817 -0.7640 C 0 0 1.3303 -3.5402 -0.1723 C 0 0 0.2182 -2.8027 -0.5049 N 0 0 -0.9125 -3.3346 0.0661 C 0 0 -0.5257 -4.4465 0.7977 C 0 0 0.9002 -4.5689 0.6527 C 0 0 -2.1735 -2.7794 -0.2689 C 0 0 -2.4406 -1.4618 -0.2893 C 0 0 -1.6504 -0.4082 0.0831 N 0 0 -2.0627 0.8903 -0.4157 C 0 0 3 0 0 0 -3.5668 0.6439 -0.7562 C 0 0 2 0 0 0 -3.7254 -0.9086 -0.8716 C 0 0 2 0 0 0 -1.6451 1.9945 0.5703 C 0 0 5.6832 0.7118 -1.2741 C 0 0 6.7624 0.7080 -0.2017 C 0 0 5.2543 -2.3928 -2.0273 C 0 0 1.6982 -5.6054 1.2374 C 0 0 3.0087 -5.5661 1.5091 C 0 0 -1.4234 -5.3521 1.5683 C 0 0 2.7557 3.9693 2.1078 C 0 0 -0.2573 4.3422 2.3648 C 0 0 -0.6153 4.2113 3.5234 O 0 0 -0.3474 5.4773 1.6358 O 0 0 -2.7449 2.7504 1.2822 C 0 0 -3.1664 2.0203 2.5377 C 0 0 -4.2023 2.6738 3.1256 O 0 0 -2.6695 0.9997 2.9897 O 0 0 -4.0129 1.3061 -2.0774 C 0 0 -3.9775 2.8288 -2.0696 C 0 0 -4.4105 3.3730 -3.4041 C 0 0 -3.3776 3.3926 -4.2818 O 0 0 -5.5470 3.7328 -3.6753 O 0 0 -3.7838 -1.2056 -1.9273 H 0 0 -4.9863 -1.3878 -0.1523 C 0 0 -4.2213 0.9906 0.0498 H 0 0 0.6108 0.7225 -0.3686 H 0 0 4.0755 1.9194 0.8051 H 0 0 3.1442 -3.9830 -1.2231 H 0 0 0.2257 -2.0063 -1.1284 H 0 0 -2.9415 -3.4810 -0.5842 H 0 0 -0.7314 -0.5718 0.4738 H 0 0 -1.5309 1.0707 -1.3608 H 0 0 6.1326 0.4270 -2.2325 H 0 0 5.3078 1.7315 -1.4173 H 0 0 7.5686 1.3960 -0.4762 H 0 0 6.3673 1.0232 0.7693 H 0 0 7.1984 -0.2898 -0.0828 H 0 0 6.1735 -1.8868 -2.3371 H 0 0 4.7578 -2.7564 -2.9330 H 0 0 5.5491 -3.2554 -1.4204 H 0 0 1.1775 -6.5184 1.5207 H 0 0 3.6286 -4.7008 1.3078 H 0 0 3.4916 -6.4226 1.9692 H 0 0 -2.4330 -4.9398 1.6614 H 0 0 -1.0365 -5.5081 2.5805 H 0 0 -1.4987 -6.3241 1.0704 H 0 0 3.4178 4.3975 1.3479 H 0 0 3.3563 3.3571 2.7886 H 0 0 2.3488 4.8009 2.6911 H 0 0 -0.7476 6.2113 2.1489 H 0 0 -3.6164 2.8871 0.6427 H 0 0 -2.4468 3.7617 1.5550 H 0 0 -4.4952 2.2250 3.9473 H 0 0 -3.3887 0.9347 -2.9012 H 0 0 -5.0358 0.9808 -2.3095 H 0 0 -2.9800 3.2183 -1.8413 H 0 0 -4.6610 3.2306 -1.3139 H 0 0 -3.6508 3.7365 -5.1589 H 0 0 -5.1275 -2.4667 -0.2751 H 0 0 -5.8737 -0.8907 -0.5584 H 0 0 -4.9404 -1.1763 0.9220 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 117 > 5.87763000000001 > 129.46984 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7082 3.2200 2.3154 C 0 0 -0.0026 2.4181 1.3095 C 0 0 1.0068 1.6758 0.7275 N 0 0 2.2322 1.8535 1.3171 C 0 0 2.0229 2.8996 2.3203 C 0 0 3.3845 1.2164 1.0649 C 0 0 3.4139 0.0704 0.1279 C 0 0 2.4706 -0.8181 -0.0042 N 0 0 2.9485 -1.7325 -0.9156 C 0 0 4.2676 -1.2916 -1.3420 C 0 0 4.6143 -0.1690 -0.6936 C 0 0 2.3229 -2.8603 -1.2957 C 0 0 1.0584 -3.2569 -0.7813 C 0 0 0.0036 -2.3825 -0.8638 N 0 0 -1.1207 -2.9143 -0.2776 C 0 0 -0.8092 -4.2132 0.1101 C 0 0 0.5679 -4.4345 -0.2387 C 0 0 -2.3271 -2.1615 -0.2280 C 0 0 -2.3987 -0.8249 -0.1032 C 0 0 -1.3974 0.0958 0.0320 N 0 0 -1.7580 1.4843 -0.1996 C 0 0 3 0 0 0 -3.2661 1.3497 -0.6210 C 0 0 2 0 0 0 -3.7069 -0.0632 -0.1336 C 0 0 2 0 0 0 -1.3216 2.3578 0.9870 C 0 0 5.8254 0.6870 -0.7877 C 0 0 6.8814 0.2955 0.2349 C 0 0 5.0801 -2.0330 -2.3495 C 0 0 1.3763 -5.6021 -0.0552 C 0 0 0.9596 -6.8741 -0.0528 C 0 0 -1.7431 -5.1625 0.7801 C 0 0 3.1282 3.4696 3.1421 C 0 0 0.1817 4.2895 3.1610 C 0 0 0.0353 4.2145 4.3697 O 0 0 -0.0775 5.3801 2.4058 O 0 0 -2.3928 3.1540 1.6946 C 0 0 -2.7351 4.4103 0.9255 C 0 0 -3.7230 5.0882 1.5654 O 0 0 -2.2202 4.7904 -0.1154 O 0 0 -3.3767 1.5084 -2.1629 C 0 0 -4.8153 1.5010 -2.6914 C 0 0 -5.2719 0.1538 -3.1986 C 0 0 -6.6269 0.1181 -3.2772 O 0 0 -4.5506 -0.7750 -3.5299 O 0 0 -4.4172 -0.5258 -0.8223 H 0 0 -4.3472 -0.0297 1.2546 C 0 0 -3.8970 2.1286 -0.1843 H 0 0 0.8698 1.0546 -0.0539 H 0 0 4.3055 1.4709 1.5762 H 0 0 2.8140 -3.5551 -1.9713 H 0 0 0.0559 -1.4649 -1.2850 H 0 0 -3.2558 -2.7241 -0.2904 H 0 0 -0.4502 -0.2013 0.2148 H 0 0 -1.1900 1.8491 -1.0667 H 0 0 5.5561 1.7410 -0.6554 H 0 0 6.2591 0.6185 -1.7919 H 0 0 7.2118 -0.7381 0.0861 H 0 0 6.5045 0.3871 1.2586 H 0 0 7.7573 0.9453 0.1392 H 0 0 6.0511 -1.5610 -2.5261 H 0 0 4.5563 -2.0764 -3.3102 H 0 0 5.2753 -3.0560 -2.0112 H 0 0 2.4475 -5.4462 0.0618 H 0 0 1.6754 -7.6789 0.0820 H 0 0 -0.0764 -7.1538 -0.2002 H 0 0 -1.2334 -5.7233 1.5697 H 0 0 -2.1538 -5.8689 0.0520 H 0 0 -2.5807 -4.6378 1.2509 H 0 0 3.5807 2.6938 3.7685 H 0 0 2.7843 4.2678 3.8064 H 0 0 3.9061 3.8948 2.4991 H 0 0 -0.4222 6.1246 2.9434 H 0 0 -2.0920 3.4358 2.7050 H 0 0 -3.2975 2.5563 1.8247 H 0 0 -3.9667 5.9105 1.0895 H 0 0 -2.7601 0.7579 -2.6716 H 0 0 -2.9462 2.4860 -2.4191 H 0 0 -4.8841 2.1862 -3.5448 H 0 0 -5.5069 1.8520 -1.9177 H 0 0 -6.9494 -0.7426 -3.6201 H 0 0 -5.2126 0.6410 1.2648 H 0 0 -3.6470 0.3006 2.0286 H 0 0 -4.6975 -1.0283 1.5396 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 118 > 5.88801000000001 > 129.48022 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2373 3.1509 2.0078 C 0 0 -0.4441 2.1801 1.1415 C 0 0 0.5995 1.5380 0.5034 N 0 0 1.8381 1.9303 0.9428 C 0 0 1.5786 3.0196 1.8870 C 0 0 3.0395 1.4314 0.6190 C 0 0 3.1402 0.2110 -0.2137 C 0 0 2.3207 -0.8008 -0.1662 N 0 0 2.8363 -1.7357 -1.0350 C 0 0 4.0370 -1.1745 -1.6349 C 0 0 4.2817 0.0454 -1.1317 C 0 0 2.3427 -2.9691 -1.2424 C 0 0 1.1973 -3.4721 -0.5669 C 0 0 0.0264 -2.7579 -0.6217 N 0 0 -0.9587 -3.3744 0.1137 C 0 0 -0.4336 -4.5721 0.5866 C 0 0 0.9274 -4.6412 0.1282 C 0 0 -2.2529 -2.7899 0.2046 C 0 0 -2.4984 -1.4686 0.2355 C 0 0 -1.6229 -0.4200 0.2272 N 0 0 -2.1759 0.8844 -0.0956 C 0 0 3 0 0 0 -3.6767 0.5366 -0.3765 C 0 0 2 0 0 0 -3.8952 -0.8856 0.2399 C 0 0 2 0 0 0 -1.7648 1.9073 0.9741 C 0 0 5.3482 1.0364 -1.4299 C 0 0 6.5386 0.8939 -0.4934 C 0 0 4.8500 -1.9057 -2.6494 C 0 0 1.9076 -5.6640 0.3378 C 0 0 1.6800 -6.9723 0.5057 C 0 0 -1.1647 -5.5640 1.4253 C 0 0 2.6633 3.8015 2.5453 C 0 0 -0.3560 4.1921 2.8439 C 0 0 -0.4039 4.1635 4.0624 O 0 0 -0.8037 5.2013 2.0648 O 0 0 -2.8630 2.5786 1.7637 C 0 0 -3.4565 3.7435 1.0058 C 0 0 -4.5820 4.1766 1.6307 O 0 0 -3.0047 4.2600 -0.0047 O 0 0 -3.9870 0.4821 -1.8986 C 0 0 -4.0379 1.8523 -2.5796 C 0 0 -2.7137 2.3227 -3.1219 C 0 0 -2.2367 1.4767 -4.0674 O 0 0 -2.1479 3.3523 -2.7832 O 0 0 -4.5742 -1.4813 -0.3821 H 0 0 -4.4613 -0.8336 1.6584 C 0 0 -4.3753 1.2550 0.0610 H 0 0 0.4767 0.8272 -0.2004 H 0 0 3.9598 1.8504 1.0089 H 0 0 2.8635 -3.6609 -1.8987 H 0 0 -0.0880 -1.8884 -1.1250 H 0 0 -3.0964 -3.4746 0.2538 H 0 0 -0.6330 -0.5765 0.3520 H 0 0 -1.7121 1.2153 -1.0298 H 0 0 4.9479 2.0546 -1.3663 H 0 0 5.6929 0.9206 -2.4639 H 0 0 6.9958 -0.0974 -0.5835 H 0 0 6.2490 1.0402 0.5521 H 0 0 7.3018 1.6395 -0.7387 H 0 0 5.2202 -2.8512 -2.2394 H 0 0 5.7230 -1.3307 -2.9726 H 0 0 4.2510 -2.1220 -3.5402 H 0 0 2.9515 -5.3547 0.3279 H 0 0 2.5135 -7.6541 0.6418 H 0 0 0.6865 -7.4033 0.4945 H 0 0 -2.0320 -5.1127 1.9179 H 0 0 -0.5198 -5.9614 2.2152 H 0 0 -1.5217 -6.3938 0.8076 H 0 0 3.2830 3.1494 3.1695 H 0 0 2.2721 4.5954 3.1884 H 0 0 3.3042 4.2769 1.7953 H 0 0 -1.1984 5.9263 2.5947 H 0 0 -2.5093 2.9415 2.7308 H 0 0 -3.6541 1.8645 2.0014 H 0 0 -4.9837 4.9418 1.1666 H 0 0 -4.9825 0.0342 -2.0178 H 0 0 -3.2831 -0.1879 -2.4066 H 0 0 -4.4332 2.6145 -1.8996 H 0 0 -4.7271 1.8142 -3.4326 H 0 0 -1.3814 1.7855 -4.4351 H 0 0 -5.4024 -0.2744 1.6793 H 0 0 -3.7682 -0.3682 2.3663 H 0 0 -4.6678 -1.8453 2.0257 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 119 > 5.90185 > 129.49406 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3186 3.2359 1.9348 C 0 0 -0.3895 2.2371 1.1237 C 0 0 0.6322 1.5720 0.4743 N 0 0 1.8841 1.9786 0.8580 C 0 0 1.6553 3.1035 1.7680 C 0 0 3.0741 1.4665 0.5135 C 0 0 3.1495 0.2189 -0.2812 C 0 0 2.3258 -0.7862 -0.1855 N 0 0 2.8177 -1.7502 -1.0362 C 0 0 4.0090 -1.2150 -1.6775 C 0 0 4.2708 0.0181 -1.2172 C 0 0 2.3143 -2.9865 -1.1979 C 0 0 1.1806 -3.4686 -0.4880 C 0 0 0.0156 -2.7432 -0.5199 N 0 0 -0.9585 -3.3458 0.2416 C 0 0 -0.4329 -4.5438 0.7128 C 0 0 0.9161 -4.6290 0.2236 C 0 0 -2.2470 -2.7521 0.3550 C 0 0 -2.4860 -1.4295 0.3697 C 0 0 -1.6068 -0.3853 0.3234 N 0 0 -2.1606 0.9129 -0.0212 C 0 0 3 0 0 0 -3.6704 0.5693 -0.2536 C 0 0 2 0 0 0 -3.8798 -0.8397 0.3952 C 0 0 2 0 0 0 -1.7151 1.9628 1.0067 C 0 0 5.3367 0.9926 -1.5679 C 0 0 6.5433 0.8748 -0.6490 C 0 0 4.7971 -1.9820 -2.6854 C 0 0 1.8902 -5.6605 0.4180 C 0 0 1.6524 -6.9666 0.5895 C 0 0 -1.1530 -5.5233 1.5753 C 0 0 2.7608 3.9188 2.3465 C 0 0 -0.2598 4.3156 2.7330 C 0 0 -0.8046 5.3057 2.2746 O 0 0 -0.1049 4.0444 4.0487 O 0 0 -2.7857 2.6587 1.8120 C 0 0 -3.3839 3.8167 1.0477 C 0 0 -4.5118 4.2483 1.6691 O 0 0 -2.9312 4.3318 0.0369 O 0 0 -4.0241 0.4901 -1.7648 C 0 0 -4.0856 1.8491 -2.4672 C 0 0 -2.7745 2.3006 -3.0554 C 0 0 -2.3319 1.4362 -4.0010 O 0 0 -2.1914 3.3308 -2.7496 O 0 0 -4.5762 -1.4444 -0.1982 H 0 0 -4.4112 -0.7556 1.8256 C 0 0 -4.3524 1.2999 0.1899 H 0 0 0.4862 0.8360 -0.1984 H 0 0 4.0060 1.8989 0.8588 H 0 0 2.8196 -3.6982 -1.8451 H 0 0 -0.1030 -1.8778 -1.0290 H 0 0 -3.0925 -3.4314 0.4348 H 0 0 -0.6152 -0.5435 0.4312 H 0 0 -1.7195 1.2131 -0.9767 H 0 0 4.9427 2.0145 -1.5312 H 0 0 5.6619 0.8404 -2.6035 H 0 0 6.9943 -0.1213 -0.7143 H 0 0 6.2737 1.0572 0.3962 H 0 0 7.3054 1.6079 -0.9325 H 0 0 5.1695 -2.9173 -2.2544 H 0 0 5.6670 -1.4232 -3.0431 H 0 0 4.1789 -2.2209 -3.5571 H 0 0 2.9367 -5.3610 0.3914 H 0 0 2.4810 -7.6568 0.7122 H 0 0 0.6544 -7.3873 0.5937 H 0 0 -0.4918 -5.9262 2.3487 H 0 0 -1.5372 -6.3508 0.9708 H 0 0 -2.0007 -5.0592 2.0897 H 0 0 3.4028 3.3002 2.9822 H 0 0 2.3906 4.7459 2.9595 H 0 0 3.3745 4.3544 1.5510 H 0 0 -0.4856 4.7493 4.6148 H 0 0 -2.4044 3.0333 2.7642 H 0 0 -3.5776 1.9570 2.0822 H 0 0 -4.9149 5.0108 1.2018 H 0 0 -5.0255 0.0471 -1.8477 H 0 0 -3.3392 -0.1934 -2.2806 H 0 0 -4.4555 2.6258 -1.7892 H 0 0 -4.7996 1.8018 -3.2991 H 0 0 -1.4853 1.7325 -4.3983 H 0 0 -5.3513 -0.1952 1.8567 H 0 0 -3.7011 -0.2740 2.5054 H 0 0 -4.6089 -1.7584 2.2208 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 120 > 5.90998999999999 > 129.5022 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1603 3.4739 1.2449 C 0 0 -0.4743 2.3428 0.5563 C 0 0 0.5965 1.6412 0.0322 N 0 0 1.8139 2.1391 0.4275 C 0 0 1.5057 3.3760 1.1510 C 0 0 3.0405 1.6235 0.2663 C 0 0 3.2367 0.2576 -0.2680 C 0 0 2.4055 -0.7347 -0.1244 N 0 0 3.0455 -1.8311 -0.6557 C 0 0 4.3315 -1.3930 -1.1749 C 0 0 4.5047 -0.0835 -0.9401 C 0 0 2.5853 -3.0934 -0.6371 C 0 0 1.3303 -3.4647 -0.0824 C 0 0 0.2053 -2.7837 -0.4752 N 0 0 -0.9178 -3.3289 0.0991 C 0 0 -0.5129 -4.3912 0.8951 C 0 0 0.9156 -4.4867 0.7599 C 0 0 -2.1884 -2.8240 -0.2795 C 0 0 -2.4918 -1.5153 -0.3240 C 0 0 -1.7364 -0.4416 0.0599 N 0 0 -2.1581 0.8336 -0.4815 C 0 0 3 0 0 0 -3.6488 0.5659 -0.8501 C 0 0 2 0 0 0 -3.7686 -0.9941 -0.9540 C 0 0 2 0 0 0 -1.7758 1.9644 0.4832 C 0 0 5.6155 0.8383 -1.2947 C 0 0 6.6583 0.9295 -0.1907 C 0 0 5.2867 -2.3167 -1.8526 C 0 0 1.8264 -5.4199 1.3522 C 0 0 1.5626 -6.6785 1.7233 C 0 0 -1.4175 -5.2497 1.7100 C 0 0 2.5552 4.3156 1.6402 C 0 0 -0.4766 4.6552 1.8257 C 0 0 -0.4271 4.9678 3.0038 O 0 0 -1.0926 5.3644 0.8526 O 0 0 -2.8791 2.5768 1.3169 C 0 0 -3.3312 1.6107 2.3908 C 0 0 -4.5899 1.9203 2.7961 O 0 0 -2.6694 0.7052 2.8761 O 0 0 -4.1020 1.2089 -2.1819 C 0 0 -4.2699 2.7273 -2.1602 C 0 0 -2.9745 3.4870 -2.2921 C 0 0 -3.0451 4.6668 -1.6263 O 0 0 -2.0004 3.1314 -2.9386 O 0 0 -3.7838 -1.3001 -2.0086 H 0 0 -5.0404 -1.4955 -0.2706 C 0 0 -4.3242 0.9053 -0.0586 H 0 0 0.5009 0.7640 -0.4569 H 0 0 3.9233 2.1452 0.6186 H 0 0 3.2042 -3.9022 -1.0164 H 0 0 0.2001 -2.0118 -1.1290 H 0 0 -2.9233 -3.5541 -0.6080 H 0 0 -0.8216 -0.5781 0.4708 H 0 0 -1.6078 0.9832 -1.4201 H 0 0 5.2233 1.8374 -1.5159 H 0 0 6.1025 0.5039 -2.2179 H 0 0 7.1127 -0.0477 0.0057 H 0 0 6.2244 1.2959 0.7452 H 0 0 7.4572 1.6185 -0.4837 H 0 0 5.5817 -3.1289 -1.1799 H 0 0 6.2034 -1.8079 -2.1650 H 0 0 4.8317 -2.7529 -2.7480 H 0 0 2.8530 -5.0840 1.4898 H 0 0 2.3483 -7.2932 2.1511 H 0 0 0.5894 -7.1373 1.6007 H 0 0 -0.9788 -5.4618 2.6899 H 0 0 -1.6109 -6.1956 1.1946 H 0 0 -2.3807 -4.7603 1.8881 H 0 0 3.1823 3.8317 2.3963 H 0 0 2.1314 5.2161 2.0939 H 0 0 3.1952 4.6414 0.8134 H 0 0 -1.5213 6.1734 1.2046 H 0 0 -3.7231 2.8606 0.6867 H 0 0 -2.5816 3.4802 1.8450 H 0 0 -4.9005 1.3213 3.5081 H 0 0 -5.0814 0.7840 -2.4400 H 0 0 -3.4200 0.9137 -2.9891 H 0 0 -4.7993 3.0326 -1.2524 H 0 0 -4.8899 3.0322 -3.0120 H 0 0 -2.2159 5.1841 -1.7115 H 0 0 -5.9257 -1.0229 -0.7087 H 0 0 -5.0335 -1.2731 0.8024 H 0 0 -5.1525 -2.5785 -0.3868 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 121 > 5.92542 > 129.51763 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4077 2.7662 2.6306 C 0 0 -0.9373 1.6641 1.8082 C 0 0 0.2027 1.1212 1.2367 N 0 0 1.3635 1.7547 1.6236 C 0 0 0.9335 2.8420 2.5075 C 0 0 2.6521 1.5018 1.3502 C 0 0 3.1335 0.3337 0.5827 C 0 0 2.4236 -0.6937 0.2228 N 0 0 3.3088 -1.5614 -0.3784 C 0 0 4.6246 -0.9468 -0.3681 C 0 0 4.5680 0.2530 0.2275 C 0 0 3.0131 -2.7793 -0.8613 C 0 0 1.7063 -3.3380 -0.8682 C 0 0 0.6286 -2.5161 -1.0885 N 0 0 -0.5266 -3.2462 -1.1572 C 0 0 -0.2059 -4.5798 -0.9510 C 0 0 1.2197 -4.6357 -0.7834 C 0 0 -1.7230 -2.5802 -1.5018 C 0 0 -2.2074 -1.5065 -0.8583 C 0 0 -1.7563 -0.8332 0.2617 N 0 0 -2.7202 0.1396 0.7493 C 0 0 3 0 0 0 -3.4426 0.5261 -0.5773 C 0 0 2 0 0 0 -3.4940 -0.8338 -1.3298 C 0 0 2 0 0 0 -2.2285 1.2836 1.6350 C 0 0 5.6247 1.2768 0.4464 C 0 0 6.2768 1.1425 1.8146 C 0 0 5.8301 -1.6050 -0.9509 C 0 0 2.0647 -5.7708 -0.5623 C 0 0 1.8498 -7.0266 -0.9725 C 0 0 -1.1794 -5.7071 -0.9275 C 0 0 1.8745 3.8061 3.1520 C 0 0 -1.1116 3.7041 3.5027 C 0 0 -1.5339 4.7961 3.1622 O 0 0 -1.1781 3.1925 4.7535 O 0 0 -3.4003 1.9179 2.3811 C 0 0 -4.1696 2.9214 1.5549 C 0 0 -3.3880 3.9378 1.1226 O 0 0 -5.3689 2.8465 1.3230 O 0 0 -2.6818 1.5924 -1.4027 C 0 0 -3.5153 2.1238 -2.5674 C 0 0 -2.7698 3.2099 -3.2937 C 0 0 -2.9648 4.4147 -2.7037 O 0 0 -2.0588 3.0334 -4.2723 O 0 0 -3.4789 -0.6921 -2.4156 H 0 0 -4.7368 -1.6456 -0.9582 C 0 0 -4.4530 0.8939 -0.3666 H 0 0 0.1894 0.3403 0.5991 H 0 0 3.4212 2.1441 1.7658 H 0 0 3.8059 -3.4048 -1.2631 H 0 0 0.6862 -1.5164 -1.2316 H 0 0 -2.2845 -2.9902 -2.3381 H 0 0 -1.0468 -1.2508 0.8511 H 0 0 -3.4218 -0.4425 1.3639 H 0 0 5.2102 2.2841 0.3273 H 0 0 6.3995 1.1915 -0.3243 H 0 0 6.7568 0.1645 1.9287 H 0 0 5.5481 1.2589 2.6231 H 0 0 7.0460 1.9110 1.9419 H 0 0 6.7337 -1.0005 -0.8290 H 0 0 5.6939 -1.7786 -2.0234 H 0 0 6.0193 -2.5668 -0.4625 H 0 0 2.9979 -5.5925 -0.0302 H 0 0 2.5783 -7.8005 -0.7521 H 0 0 0.9771 -7.3192 -1.5430 H 0 0 -2.1999 -5.3512 -0.7512 H 0 0 -0.9424 -6.4138 -0.1262 H 0 0 -1.1698 -6.2385 -1.8842 H 0 0 2.5818 3.2797 3.8014 H 0 0 1.3579 4.5470 3.7693 H 0 0 2.4394 4.3574 2.3929 H 0 0 -1.6294 3.8030 5.3748 H 0 0 -3.1280 2.3861 3.3251 H 0 0 -4.1064 1.1329 2.6832 H 0 0 -3.8954 4.5916 0.5961 H 0 0 -1.7343 1.1903 -1.7837 H 0 0 -2.4077 2.4407 -0.7690 H 0 0 -4.4752 2.5233 -2.2199 H 0 0 -3.7498 1.3388 -3.2935 H 0 0 -2.4725 5.1293 -3.1609 H 0 0 -5.6455 -1.0972 -1.2278 H 0 0 -4.7832 -1.8694 0.1126 H 0 0 -4.7540 -2.6000 -1.4958 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 122 > 5.98031 > 129.57252 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5195 3.2117 2.2044 C 0 0 -0.2807 2.3473 1.3264 C 0 0 0.6749 1.6477 0.6150 N 0 0 1.9606 1.9094 1.0148 C 0 0 1.8378 2.9686 2.0189 C 0 0 3.0988 1.3286 0.6090 C 0 0 3.0530 0.1538 -0.2909 C 0 0 2.1574 -0.7911 -0.2453 N 0 0 2.5390 -1.7089 -1.1973 C 0 0 3.7447 -1.2110 -1.8409 C 0 0 4.1205 -0.0475 -1.2872 C 0 0 1.9274 -2.8809 -1.4428 C 0 0 0.7871 -3.3238 -0.7195 C 0 0 -0.3177 -2.5068 -0.6881 N 0 0 -1.3319 -3.0696 0.0500 C 0 0 -0.9012 -4.3316 0.4365 C 0 0 0.4443 -4.4876 -0.0491 C 0 0 -2.5654 -2.3795 0.2090 C 0 0 -2.6920 -1.0441 0.3030 C 0 0 -1.7262 -0.0762 0.3112 N 0 0 -2.1698 1.2881 0.0925 C 0 0 3 0 0 0 -3.7027 1.0895 -0.1440 C 0 0 2 0 0 0 -4.0349 -0.3461 0.3675 C 0 0 2 0 0 0 -1.6264 2.2039 1.2013 C 0 0 5.2472 0.8708 -1.5964 C 0 0 6.4717 0.5804 -0.7416 C 0 0 4.4317 -1.9439 -2.9434 C 0 0 1.2528 -5.6562 0.1354 C 0 0 2.5896 -5.7322 0.1187 C 0 0 -1.6831 -5.3327 1.2168 C 0 0 3.0146 3.6227 2.6583 C 0 0 0.0569 4.2694 3.1006 C 0 0 0.0839 4.2120 4.3188 O 0 0 -0.3651 5.3285 2.3747 O 0 0 -2.6295 2.9390 2.0575 C 0 0 -3.1584 4.1647 1.3473 C 0 0 -4.0908 4.7793 2.1206 O 0 0 -2.8187 4.5722 0.2466 O 0 0 -4.1148 1.2994 -1.6291 C 0 0 -3.6047 0.3065 -2.6783 C 0 0 -2.1974 0.5821 -3.1408 C 0 0 -1.4524 -0.5502 -3.1365 O 0 0 -1.7746 1.6726 -3.4974 O 0 0 -4.7750 -0.8302 -0.2802 H 0 0 -4.5761 -0.3443 1.7976 C 0 0 -4.2959 1.8240 0.4082 H 0 0 0.4611 0.9907 -0.1186 H 0 0 4.0691 1.6467 0.9721 H 0 0 2.3401 -3.5697 -2.1746 H 0 0 -0.3734 -1.6094 -1.1506 H 0 0 -3.4651 -2.9888 0.2525 H 0 0 -0.7521 -0.3258 0.4034 H 0 0 -1.7256 1.6664 -0.8339 H 0 0 4.9367 1.9122 -1.4551 H 0 0 5.5234 0.7874 -2.6538 H 0 0 6.8394 -0.4375 -0.9105 H 0 0 6.2535 0.6897 0.3256 H 0 0 7.2794 1.2754 -0.9927 H 0 0 4.7420 -2.9400 -2.6104 H 0 0 5.3308 -1.4245 -3.2882 H 0 0 3.7658 -2.0557 -3.8055 H 0 0 0.7235 -6.5852 0.3397 H 0 0 3.0789 -6.6866 0.2862 H 0 0 3.2296 -4.8727 -0.0386 H 0 0 -2.5878 -4.8953 1.6499 H 0 0 -1.0847 -5.7319 2.0422 H 0 0 -1.9832 -6.1639 0.5706 H 0 0 3.6004 2.8912 3.2247 H 0 0 2.7234 4.4169 3.3519 H 0 0 3.6624 4.0750 1.8999 H 0 0 -0.6722 6.0649 2.9453 H 0 0 -2.2011 3.2489 3.0125 H 0 0 -3.4648 2.2855 2.3193 H 0 0 -4.4525 5.5808 1.6859 H 0 0 -3.8435 2.3216 -1.9226 H 0 0 -5.2123 1.2603 -1.6599 H 0 0 -4.2325 0.3802 -3.5753 H 0 0 -3.6956 -0.7270 -2.3334 H 0 0 -0.5344 -0.3854 -3.4404 H 0 0 -5.4753 0.2762 1.8699 H 0 0 -3.8421 0.0306 2.5182 H 0 0 -4.8475 -1.3597 2.1076 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 123 > 5.99487999999999 > 129.58709 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4433 3.3400 1.7254 C 0 0 -0.2384 2.3278 0.9059 C 0 0 0.8058 1.5933 0.3737 N 0 0 2.0430 2.0154 0.7978 C 0 0 1.7830 3.1882 1.6355 C 0 0 3.2532 1.4825 0.5768 C 0 0 3.3984 0.1632 -0.0739 C 0 0 2.5372 -0.8086 0.0132 N 0 0 3.1306 -1.8829 -0.6067 C 0 0 4.4247 -1.4532 -1.1121 C 0 0 4.6388 -0.1646 -0.8029 C 0 0 2.6193 -3.1240 -0.6656 C 0 0 1.3533 -3.4663 -0.1175 C 0 0 0.2612 -2.7120 -0.4678 N 0 0 -0.8832 -3.2273 0.0887 C 0 0 -0.5261 -4.3418 0.8353 C 0 0 0.8952 -4.5029 0.6827 C 0 0 -2.1292 -2.6525 -0.2696 C 0 0 -2.3772 -1.3312 -0.2808 C 0 0 -1.5846 -0.2927 0.1404 N 0 0 -2.0080 1.0262 -0.2980 C 0 0 3 0 0 0 -3.5256 0.7731 -0.5542 C 0 0 2 0 0 0 -3.6331 -0.7419 -0.9030 C 0 0 2 0 0 0 -1.5635 2.1100 0.6981 C 0 0 5.7921 0.7358 -1.0680 C 0 0 5.4984 1.7258 -2.1855 C 0 0 5.3315 -2.3649 -1.8682 C 0 0 1.7633 -5.5052 1.2243 C 0 0 1.4389 -6.7621 1.5505 C 0 0 -1.4680 -5.1901 1.6178 C 0 0 2.8615 3.9852 2.2874 C 0 0 -0.1399 4.3914 2.5546 C 0 0 -0.2618 5.5574 2.2176 O 0 0 -0.4917 3.8786 3.7547 O 0 0 -2.6480 2.9178 1.3792 C 0 0 -3.0835 2.2507 2.6649 C 0 0 -4.0415 2.9987 3.2716 O 0 0 -2.6612 1.1979 3.1193 O 0 0 -4.1680 1.7017 -1.6063 C 0 0 -3.6780 1.5379 -3.0442 C 0 0 -4.2210 2.6471 -3.9054 C 0 0 -3.3487 3.6825 -3.9748 O 0 0 -5.3159 2.6361 -4.4490 O 0 0 -3.5645 -0.8977 -1.9848 H 0 0 -4.9466 -1.3374 -0.3991 C 0 0 -4.0728 0.9237 0.3862 H 0 0 0.6780 0.7998 -0.2357 H 0 0 4.1549 1.9433 0.9642 H 0 0 3.1959 -3.9328 -1.1056 H 0 0 0.2907 -1.9118 -1.0860 H 0 0 -2.8912 -3.3420 -0.6227 H 0 0 -0.6785 -0.4718 0.5530 H 0 0 -1.5154 1.2359 -1.2552 H 0 0 6.6795 0.1538 -1.3398 H 0 0 6.0666 1.2772 -0.1561 H 0 0 4.6524 2.3751 -1.9382 H 0 0 5.2665 1.2062 -3.1214 H 0 0 6.3701 2.3643 -2.3620 H 0 0 5.6495 -3.2014 -1.2373 H 0 0 6.2338 -1.8568 -2.2199 H 0 0 4.8239 -2.7676 -2.7512 H 0 0 2.8080 -5.2290 1.3591 H 0 0 2.1974 -7.4329 1.9418 H 0 0 0.4418 -7.1655 1.4256 H 0 0 -1.0361 -5.4662 2.5847 H 0 0 -1.7098 -6.1021 1.0633 H 0 0 -2.4054 -4.6627 1.8234 H 0 0 3.4513 3.3575 2.9634 H 0 0 2.4659 4.8170 2.8780 H 0 0 3.5313 4.4109 1.5331 H 0 0 -0.8804 4.5592 4.3446 H 0 0 -3.5215 3.0458 0.7395 H 0 0 -2.3219 3.9337 1.6023 H 0 0 -4.3444 2.5898 4.1103 H 0 0 -4.0228 2.7453 -1.3059 H 0 0 -5.2545 1.5437 -1.5928 H 0 0 -4.0169 0.5937 -3.4828 H 0 0 -2.5863 1.5421 -3.1167 H 0 0 -3.6970 4.4178 -4.5226 H 0 0 -5.8023 -0.7939 -0.8130 H 0 0 -5.0141 -1.2950 0.6938 H 0 0 -5.0484 -2.3852 -0.6997 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 124 > 6.07766000000001 > 129.66987 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7356 3.4279 2.0460 C 0 0 0.0891 2.5528 1.0502 C 0 0 1.0216 1.5513 0.8602 N 0 0 2.2005 1.7622 1.5383 C 0 0 1.9744 2.9703 2.3349 C 0 0 3.3489 1.0690 1.5132 C 0 0 3.4938 -0.1520 0.6957 C 0 0 2.5340 -0.9809 0.4146 N 0 0 3.1086 -1.9821 -0.3310 C 0 0 4.5271 -1.6818 -0.4611 C 0 0 4.8192 -0.5340 0.1710 C 0 0 2.4686 -3.0491 -0.8409 C 0 0 1.0756 -3.3271 -0.6991 C 0 0 0.2297 -2.3735 -0.1784 N 0 0 -1.0775 -2.7808 -0.2204 C 0 0 -1.0863 -4.0734 -0.7246 C 0 0 0.2772 -4.4192 -1.0140 C 0 0 -2.1075 -1.9325 0.2613 C 0 0 -2.1255 -0.5897 0.1927 C 0 0 -1.2344 0.3071 -0.3529 N 0 0 -1.7431 1.6640 -0.5263 C 0 0 3 0 0 0 -3.2836 1.4189 -0.3243 C 0 0 2 0 0 0 -3.3508 0.1939 0.6237 C 0 0 2 0 0 0 -1.1026 2.7103 0.4163 C 0 0 6.1044 0.1931 0.3470 C 0 0 6.2137 1.3959 -0.5785 C 0 0 5.4692 -2.5608 -1.2135 C 0 0 0.7002 -5.6720 -1.5634 C 0 0 1.8178 -6.3422 -1.2559 C 0 0 -2.2785 -4.9443 -0.9314 C 0 0 2.9583 3.4754 3.3369 C 0 0 0.1221 4.5065 2.8241 C 0 0 -0.8342 4.3654 3.5689 O 0 0 0.7492 5.6778 2.5709 O 0 0 -1.9004 4.0081 0.5120 C 0 0 -2.2253 4.5757 -0.8541 C 0 0 -3.4671 5.1227 -0.8591 O 0 0 -1.4720 4.5960 -1.8168 O 0 0 -3.9450 1.1644 -1.7073 C 0 0 -5.4740 1.1026 -1.6729 C 0 0 -6.0388 -0.2610 -1.3722 C 0 0 -5.5933 -1.1925 -2.2493 O 0 0 -6.8344 -0.4979 -0.4739 O 0 0 -4.2651 -0.3823 0.4681 H 0 0 -3.2858 0.5817 2.1012 C 0 0 -3.7990 2.2724 0.1222 H 0 0 0.9076 0.8079 0.1902 H 0 0 4.2104 1.3856 2.0899 H 0 0 3.0444 -3.7692 -1.4154 H 0 0 0.5328 -1.4765 0.1735 H 0 0 -2.9852 -2.4295 0.6693 H 0 0 -0.4651 -0.0303 -0.9174 H 0 0 -1.5344 1.9788 -1.5553 H 0 0 6.9515 -0.4746 0.1554 H 0 0 6.2176 0.5142 1.3883 H 0 0 5.4246 2.1289 -0.3830 H 0 0 6.1452 1.0935 -1.6290 H 0 0 7.1774 1.8950 -0.4344 H 0 0 5.5191 -3.5538 -0.7546 H 0 0 6.4861 -2.1590 -1.2364 H 0 0 5.1450 -2.6728 -2.2537 H 0 0 0.0215 -6.1512 -2.2662 H 0 0 2.0224 -7.3005 -1.7224 H 0 0 2.5374 -5.9776 -0.5317 H 0 0 -3.1979 -4.4781 -0.5656 H 0 0 -2.1539 -5.8947 -0.4022 H 0 0 -2.4129 -5.1555 -1.9973 H 0 0 3.2227 2.6875 4.0503 H 0 0 2.5712 4.3159 3.9200 H 0 0 3.8722 3.8150 2.8384 H 0 0 0.3494 6.4213 3.0704 H 0 0 -1.3620 4.8196 0.9990 H 0 0 -2.8134 3.8438 1.0923 H 0 0 -3.6874 5.5178 -1.7294 H 0 0 -3.5243 0.2692 -2.1794 H 0 0 -3.6792 2.0087 -2.3575 H 0 0 -5.8757 1.3966 -2.6505 H 0 0 -5.8733 1.8163 -0.9436 H 0 0 -5.9718 -2.0786 -2.0655 H 0 0 -4.1195 1.2426 2.3605 H 0 0 -2.3554 1.0921 2.3659 H 0 0 -3.3586 -0.3099 2.7340 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 125 > 6.13338999999999 > 129.7256 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4774 3.3670 1.8181 C 0 0 -0.1269 2.3499 0.9420 C 0 0 0.8183 1.3423 0.9228 N 0 0 1.9865 1.6826 1.5690 C 0 0 1.7164 2.9817 2.1924 C 0 0 3.1687 1.0500 1.6238 C 0 0 3.4155 -0.2189 0.9075 C 0 0 2.5101 -1.0917 0.5836 N 0 0 3.1784 -2.1068 -0.0600 C 0 0 4.5940 -1.7701 -0.0733 C 0 0 4.7949 -0.5859 0.5260 C 0 0 2.6190 -3.2121 -0.5836 C 0 0 1.2288 -3.5330 -0.5515 C 0 0 0.3196 -2.6123 -0.0821 N 0 0 -0.9641 -3.0799 -0.1698 C 0 0 -0.9000 -4.3582 -0.7033 C 0 0 0.4891 -4.6471 -0.9282 C 0 0 -2.0330 -2.2940 0.3294 C 0 0 -2.1370 -0.9568 0.2339 C 0 0 -1.3349 -0.0252 -0.3851 N 0 0 -1.9322 1.2895 -0.5669 C 0 0 3 0 0 0 -3.4241 1.0096 -0.1638 C 0 0 2 0 0 0 -3.3615 -0.2336 0.7596 C 0 0 2 0 0 0 -1.2867 2.4238 0.2416 C 0 0 6.0415 0.1831 0.7840 C 0 0 6.2136 1.3414 -0.1877 C 0 0 5.6258 -2.6550 -0.6893 C 0 0 0.9888 -5.8777 -1.4634 C 0 0 2.0973 -6.5231 -1.0791 C 0 0 -2.0466 -5.2729 -0.9670 C 0 0 2.6713 3.6592 3.1170 C 0 0 -0.1506 4.5539 2.4010 C 0 0 0.2111 5.7032 2.2089 O 0 0 -1.1496 4.1779 3.2315 O 0 0 -2.0479 3.7369 0.0678 C 0 0 -1.2583 4.7930 -0.6760 C 0 0 -0.5573 4.2781 -1.7153 O 0 0 -1.3002 5.9886 -0.4178 O 0 0 -4.2689 0.7624 -1.4350 C 0 0 -5.7641 0.6625 -1.1446 C 0 0 -6.5395 0.5877 -2.4317 C 0 0 -6.8792 1.8250 -2.8689 O 0 0 -6.8044 -0.4464 -3.0276 O 0 0 -4.2607 -0.8503 0.6596 H 0 0 -3.1978 0.1448 2.2327 C 0 0 -3.8757 1.8502 0.3755 H 0 0 0.7365 0.5196 0.3467 H 0 0 4.0036 1.4825 2.1634 H 0 0 3.2660 -3.9327 -1.0756 H 0 0 0.5671 -1.7078 0.2935 H 0 0 -2.8494 -2.8386 0.7994 H 0 0 -0.5541 -0.3265 -0.9546 H 0 0 -1.8585 1.5623 -1.6270 H 0 0 6.9173 -0.4705 0.7081 H 0 0 6.0484 0.5572 1.8136 H 0 0 5.3990 2.0674 -0.0996 H 0 0 6.2434 0.9876 -1.2239 H 0 0 7.1526 1.8663 0.0157 H 0 0 5.6555 -3.6246 -0.1811 H 0 0 6.6302 -2.2259 -0.6338 H 0 0 5.4072 -2.8231 -1.7492 H 0 0 0.3809 -6.3624 -2.2247 H 0 0 2.3654 -7.4668 -1.5431 H 0 0 2.7471 -6.1527 -0.2943 H 0 0 -3.0090 -4.7902 -0.7721 H 0 0 -1.9785 -6.1597 -0.3286 H 0 0 -2.0454 -5.5962 -2.0130 H 0 0 2.9374 2.9982 3.9487 H 0 0 2.2559 4.5722 3.5532 H 0 0 3.5870 3.9383 2.5857 H 0 0 -1.5788 4.9487 3.6606 H 0 0 -2.3837 4.1254 1.0318 H 0 0 -2.9561 3.6007 -0.5306 H 0 0 -0.0735 4.9734 -2.2098 H 0 0 -3.9329 -0.1433 -1.9556 H 0 0 -4.1061 1.5937 -2.1340 H 0 0 -6.1161 1.5240 -0.5653 H 0 0 -6.0089 -0.2282 -0.5572 H 0 0 -7.3690 1.7909 -3.7179 H 0 0 -4.0513 0.7411 2.5723 H 0 0 -2.2879 0.7235 2.4189 H 0 0 -3.1493 -0.7531 2.8587 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 126 > 6.15917000000002 > 129.75138 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4240 2.8030 2.7402 C 0 0 -1.0011 1.7922 1.8355 C 0 0 0.1150 1.2103 1.2595 N 0 0 1.3014 1.7761 1.6716 C 0 0 0.9211 2.8135 2.6345 C 0 0 2.5730 1.5048 1.3425 C 0 0 2.9769 0.4075 0.4385 C 0 0 2.2313 -0.5916 0.0709 N 0 0 3.0456 -1.3974 -0.6926 C 0 0 4.3586 -0.7798 -0.7637 C 0 0 4.3656 0.3696 -0.0726 C 0 0 2.6946 -2.5708 -1.2434 C 0 0 1.3932 -3.1314 -1.1465 C 0 0 0.3077 -2.2972 -1.2813 N 0 0 -0.8572 -3.0173 -1.3013 C 0 0 -0.5313 -4.3545 -1.1446 C 0 0 0.8986 -4.4224 -1.0294 C 0 0 -2.0689 -2.3418 -1.5669 C 0 0 -2.4966 -1.2564 -0.9025 C 0 0 -1.9551 -0.5807 0.1746 N 0 0 -2.8683 0.3995 0.7351 C 0 0 3 0 0 0 -3.7266 0.7690 -0.5110 C 0 0 2 0 0 0 -3.8100 -0.5787 -1.2796 C 0 0 2 0 0 0 -2.3113 1.5205 1.6083 C 0 0 5.4557 1.3523 0.1721 C 0 0 5.3026 2.6030 -0.6811 C 0 0 5.4901 -1.3830 -1.5270 C 0 0 1.6529 -5.6301 -0.8731 C 0 0 2.8562 -5.7626 -0.3007 C 0 0 -1.4834 -5.5001 -1.1207 C 0 0 1.9085 3.6537 3.3749 C 0 0 -1.0875 3.6536 3.7278 C 0 0 -1.3289 4.8400 3.5815 O 0 0 -1.3310 2.9374 4.8492 O 0 0 -3.4455 2.2540 2.3232 C 0 0 -3.6737 3.6654 1.8243 C 0 0 -4.8341 4.1523 2.3374 O 0 0 -2.9369 4.3144 1.0978 O 0 0 -3.2289 1.9314 -1.4054 C 0 0 -1.8062 1.8959 -1.9659 C 0 0 -1.6136 1.0432 -3.1937 C 0 0 -2.5251 1.3255 -4.1549 O 0 0 -0.7045 0.2376 -3.3388 O 0 0 -3.8784 -0.4129 -2.3603 H 0 0 -5.0207 -1.4068 -0.8381 C 0 0 -4.7298 1.0634 -0.1731 H 0 0 0.0694 0.4874 0.5583 H 0 0 3.3773 2.0851 1.7810 H 0 0 3.4346 -3.1568 -1.7818 H 0 0 0.3656 -1.2963 -1.4163 H 0 0 -2.6931 -2.7546 -2.3559 H 0 0 -1.2168 -1.0137 0.7154 H 0 0 -3.5124 -0.1846 1.4110 H 0 0 6.4320 0.9030 -0.0402 H 0 0 5.4903 1.6254 1.2324 H 0 0 4.3671 3.1285 -0.4646 H 0 0 5.3155 2.3566 -1.7483 H 0 0 6.1282 3.2949 -0.4855 H 0 0 5.7689 -2.3523 -1.1005 H 0 0 6.3831 -0.7519 -1.5185 H 0 0 5.2126 -1.5303 -2.5763 H 0 0 1.1841 -6.5466 -1.2266 H 0 0 3.3172 -6.7426 -0.2297 H 0 0 3.4023 -4.9281 0.1228 H 0 0 -2.5216 -5.1629 -1.0403 H 0 0 -1.2813 -6.1518 -0.2645 H 0 0 -1.3884 -6.0903 -2.0377 H 0 0 2.5862 3.0255 3.9626 H 0 0 1.4293 4.3499 4.0694 H 0 0 2.5032 4.2518 2.6765 H 0 0 -1.7543 3.4821 5.5468 H 0 0 -3.2805 2.2689 3.4029 H 0 0 -4.3888 1.7110 2.1820 H 0 0 -5.0025 5.0731 2.0443 H 0 0 -3.3212 2.8537 -0.8273 H 0 0 -3.9454 2.0479 -2.2287 H 0 0 -1.0858 1.5808 -1.2100 H 0 0 -1.5138 2.9129 -2.2570 H 0 0 -2.3795 0.7912 -4.9646 H 0 0 -5.9497 -0.8634 -1.0409 H 0 0 -4.9942 -1.6414 0.2314 H 0 0 -5.0665 -2.3550 -1.3847 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 127 > 6.16695000000001 > 129.75916 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2673 3.4274 1.3528 C 0 0 -0.3976 2.3362 0.6284 C 0 0 0.6584 1.5948 0.1305 N 0 0 1.8894 2.0754 0.5054 C 0 0 1.6098 3.3031 1.2542 C 0 0 3.1072 1.5520 0.3053 C 0 0 3.2692 0.1961 -0.2635 C 0 0 2.4288 -0.7859 -0.1058 N 0 0 3.0302 -1.8814 -0.6792 C 0 0 4.3087 -1.4570 -1.2284 C 0 0 4.5043 -0.1502 -0.9930 C 0 0 2.5449 -3.1341 -0.6677 C 0 0 1.3029 -3.4904 -0.0742 C 0 0 0.1817 -2.7614 -0.3854 N 0 0 -0.9312 -3.3042 0.2108 C 0 0 -0.5201 -4.4073 0.9469 C 0 0 0.8963 -4.5357 0.7419 C 0 0 -2.2078 -2.7692 -0.1002 C 0 0 -2.4921 -1.4567 -0.1575 C 0 0 -1.7079 -0.3794 0.1498 N 0 0 -2.1253 0.8803 -0.4369 C 0 0 3 0 0 0 -3.6254 0.6119 -0.7772 C 0 0 2 0 0 0 -3.8005 -0.9448 -0.7210 C 0 0 2 0 0 0 -1.7166 2.0498 0.4737 C 0 0 5.6428 0.7495 -1.3181 C 0 0 5.3378 1.6604 -2.4978 C 0 0 5.2248 -2.3922 -1.9433 C 0 0 1.8014 -5.5228 1.2476 C 0 0 1.5201 -6.8033 1.5176 C 0 0 -1.4096 -5.2796 1.7636 C 0 0 2.6751 4.1823 1.8158 C 0 0 -0.3357 4.5398 2.0813 C 0 0 -0.5186 5.6550 1.6224 O 0 0 -0.6347 4.1475 3.3400 O 0 0 -2.8224 2.8362 1.1408 C 0 0 -3.2630 2.1566 2.4174 C 0 0 -4.3470 2.7947 2.9302 O 0 0 -2.7376 1.1886 2.9466 O 0 0 -4.0564 1.1268 -2.1726 C 0 0 -4.1641 2.6440 -2.3201 C 0 0 -2.8374 3.3330 -2.5148 C 0 0 -2.8245 4.5355 -1.8873 O 0 0 -1.9041 2.9041 -3.1773 O 0 0 -3.9324 -1.3506 -1.7328 H 0 0 -5.0099 -1.3306 0.1310 C 0 0 -4.2937 1.0489 -0.0294 H 0 0 0.5431 0.7471 -0.4039 H 0 0 4.0045 2.0577 0.6438 H 0 0 3.1345 -3.9478 -1.0808 H 0 0 0.1697 -1.9643 -1.0083 H 0 0 -2.9794 -3.4878 -0.3658 H 0 0 -0.7768 -0.5176 0.5216 H 0 0 -1.5813 0.9878 -1.3842 H 0 0 6.5394 0.1639 -1.5492 H 0 0 5.9077 1.3543 -0.4442 H 0 0 4.4812 2.3109 -2.2948 H 0 0 5.1184 1.0792 -3.3999 H 0 0 6.2007 2.2996 -2.7114 H 0 0 5.5695 -3.1837 -1.2697 H 0 0 6.1113 -1.8871 -2.3373 H 0 0 4.7145 -2.8558 -2.7943 H 0 0 2.8348 -5.2135 1.3948 H 0 0 2.2995 -7.4649 1.8820 H 0 0 0.5368 -7.2321 1.3684 H 0 0 -0.9207 -5.5755 2.6969 H 0 0 -1.6782 -6.1805 1.2032 H 0 0 -2.3354 -4.7622 2.0355 H 0 0 3.2946 3.6314 2.5311 H 0 0 2.2639 5.0492 2.3417 H 0 0 3.3200 4.5625 1.0166 H 0 0 -1.0371 4.8727 3.8640 H 0 0 -3.6817 2.9505 0.4808 H 0 0 -2.5279 3.8564 1.3817 H 0 0 -4.6483 2.3816 3.7674 H 0 0 -5.0523 0.7154 -2.3850 H 0 0 -3.3879 0.7188 -2.9413 H 0 0 -4.6955 3.0697 -1.4635 H 0 0 -4.7614 2.8788 -3.2096 H 0 0 -1.9739 5.0063 -2.0174 H 0 0 -5.9235 -0.8805 -0.2716 H 0 0 -4.8936 -0.9943 1.1677 H 0 0 -5.1547 -2.4160 0.1463 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 128 > 6.20005 > 129.79226 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5747 3.1341 2.0680 C 0 0 -1.0757 1.8942 1.4525 C 0 0 0.0732 1.2901 0.9747 N 0 0 1.2219 1.9856 1.2789 C 0 0 0.7687 3.1993 1.9650 C 0 0 2.5138 1.7028 1.0575 C 0 0 2.9991 0.4570 0.4251 C 0 0 2.2716 -0.5592 0.0656 N 0 0 3.1571 -1.4919 -0.4253 C 0 0 4.4974 -0.9359 -0.3360 C 0 0 4.4517 0.2981 0.1860 C 0 0 2.8517 -2.7180 -0.8806 C 0 0 1.5393 -3.2587 -0.9646 C 0 0 0.4627 -2.4268 -1.1635 N 0 0 -0.6890 -3.1560 -1.3032 C 0 0 -0.3627 -4.4997 -1.1849 C 0 0 1.0487 -4.5578 -0.9375 C 0 0 -1.8975 -2.4945 -1.6192 C 0 0 -2.3889 -1.4303 -0.9649 C 0 0 -1.9029 -0.7233 0.1172 N 0 0 -2.8653 0.2158 0.6623 C 0 0 3 0 0 0 -3.7613 0.5032 -0.5836 C 0 0 2 0 0 0 -3.7418 -0.8420 -1.3539 C 0 0 2 0 0 0 -2.3557 1.4512 1.3940 C 0 0 5.5430 1.2602 0.5000 C 0 0 5.6612 2.3562 -0.5490 C 0 0 5.7110 -1.6767 -0.7907 C 0 0 1.8757 -5.7096 -0.7341 C 0 0 1.5202 -6.8436 -0.1176 C 0 0 -1.3134 -5.6400 -1.3214 C 0 0 1.6858 4.2926 2.4035 C 0 0 -1.3272 4.2653 2.6123 C 0 0 -1.4451 4.4934 3.8063 O 0 0 -1.8209 5.0506 1.6244 O 0 0 -3.5085 2.1504 2.1112 C 0 0 -3.4833 1.9673 3.6134 C 0 0 -3.0024 0.7580 3.9883 O 0 0 -3.9139 2.7942 4.4070 O 0 0 -3.3387 1.7026 -1.4678 C 0 0 -1.9974 1.5992 -2.1896 C 0 0 -1.6571 2.9096 -2.8465 C 0 0 -2.2673 3.0256 -4.0512 O 0 0 -0.9434 3.7712 -2.3533 O 0 0 -3.8105 -0.6781 -2.4357 H 0 0 -4.8959 -1.7501 -0.9179 C 0 0 -4.7824 0.7247 -0.2451 H 0 0 0.0815 0.4056 0.4918 H 0 0 3.2740 2.4036 1.3839 H 0 0 3.6570 -3.3768 -1.1950 H 0 0 0.5193 -1.4202 -1.2452 H 0 0 -2.4924 -2.9306 -2.4187 H 0 0 -1.1485 -1.1117 0.6692 H 0 0 -3.4593 -0.3598 1.3873 H 0 0 5.3860 1.7039 1.4892 H 0 0 6.5043 0.7394 0.5704 H 0 0 4.7426 2.9470 -0.6231 H 0 0 6.4780 3.0378 -0.2904 H 0 0 5.8750 1.9350 -1.5374 H 0 0 6.6232 -1.0808 -0.6985 H 0 0 5.6183 -1.9575 -1.8453 H 0 0 5.8521 -2.5866 -0.1980 H 0 0 2.9048 -5.6517 -1.0830 H 0 0 2.2380 -7.6500 -0.0076 H 0 0 0.5337 -6.9966 0.3035 H 0 0 -2.2100 -5.3538 -1.8804 H 0 0 -0.8529 -6.4734 -1.8611 H 0 0 -1.6299 -5.9904 -0.3341 H 0 0 2.3935 3.9238 3.1533 H 0 0 1.1500 5.1350 2.8510 H 0 0 2.2514 4.6863 1.5523 H 0 0 -1.6382 4.7483 0.7085 H 0 0 -3.5338 3.2142 1.8683 H 0 0 -4.4784 1.7618 1.7794 H 0 0 -3.0215 0.6439 4.9624 H 0 0 -4.1201 1.8459 -2.2272 H 0 0 -3.3610 2.6200 -0.8665 H 0 0 -1.1774 1.3618 -1.5086 H 0 0 -2.0038 0.8158 -2.9553 H 0 0 -2.0624 3.8820 -4.4833 H 0 0 -4.8610 -1.9729 0.1540 H 0 0 -5.8591 -1.2742 -1.1315 H 0 0 -4.8716 -2.7034 -1.4570 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 129 > 6.21165999999999 > 129.80387 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4957 2.8480 2.5400 C 0 0 -1.0533 1.7662 1.7063 C 0 0 0.0744 1.1607 1.1802 N 0 0 1.2503 1.7679 1.5596 C 0 0 0.8516 2.8553 2.4564 C 0 0 2.5245 1.5046 1.2354 C 0 0 2.9377 0.3878 0.3603 C 0 0 2.2160 -0.6481 0.0508 N 0 0 3.0299 -1.4452 -0.7218 C 0 0 4.3176 -0.7861 -0.8561 C 0 0 4.3085 0.3822 -0.1978 C 0 0 2.7009 -2.6418 -1.2343 C 0 0 1.4269 -3.2485 -1.0760 C 0 0 0.3024 -2.4662 -1.2063 N 0 0 -0.8301 -3.2362 -1.1606 C 0 0 -0.4397 -4.5519 -0.9674 C 0 0 0.9938 -4.5543 -0.8977 C 0 0 -2.0848 -2.6325 -1.4018 C 0 0 -2.5278 -1.5176 -0.7992 C 0 0 -1.9536 -0.7223 0.1759 N 0 0 -2.8854 0.2502 0.7164 C 0 0 3 0 0 0 -3.8364 0.4723 -0.4961 C 0 0 2 0 0 0 -3.9049 -0.9453 -1.1324 C 0 0 2 0 0 0 -2.3564 1.4518 1.4935 C 0 0 5.3699 1.4099 -0.0218 C 0 0 5.1418 2.6264 -0.9071 C 0 0 5.4429 -1.3717 -1.6422 C 0 0 1.8056 -5.7217 -0.7237 C 0 0 3.0273 -5.7810 -0.1787 C 0 0 -1.3388 -5.7360 -0.8692 C 0 0 1.8274 3.7439 3.1549 C 0 0 -1.1818 3.7711 3.4442 C 0 0 -1.6145 3.4749 4.5456 O 0 0 -1.2284 5.0048 2.8924 O 0 0 -3.5066 2.2000 2.1653 C 0 0 -3.7812 3.5663 1.5745 C 0 0 -4.9168 4.0803 2.1160 O 0 0 -3.1003 4.1615 0.7540 O 0 0 -3.4633 1.5612 -1.5339 C 0 0 -2.2596 1.3529 -2.4551 C 0 0 -0.9629 1.8458 -1.8744 C 0 0 0.0217 0.9282 -2.0376 O 0 0 -0.7943 2.9419 -1.3600 O 0 0 -4.0621 -0.8838 -2.2157 H 0 0 -5.0312 -1.7876 -0.5260 C 0 0 -4.8267 0.7553 -0.1135 H 0 0 0.0430 0.4044 0.5149 H 0 0 3.3212 2.1208 1.6371 H 0 0 3.4422 -3.2138 -1.7858 H 0 0 0.3126 -1.4692 -1.3775 H 0 0 -2.7395 -3.1401 -2.1065 H 0 0 -1.1735 -1.0854 0.7097 H 0 0 -3.4584 -0.3153 1.4687 H 0 0 6.3541 0.9888 -0.2549 H 0 0 5.4310 1.7176 1.0277 H 0 0 4.1959 3.1253 -0.6736 H 0 0 5.1264 2.3464 -1.9660 H 0 0 5.9481 3.3529 -0.7630 H 0 0 5.7683 -2.3197 -1.2008 H 0 0 6.3141 -0.7119 -1.6799 H 0 0 5.1360 -1.5559 -2.6773 H 0 0 1.3704 -6.6692 -1.0361 H 0 0 3.5347 -6.7363 -0.0888 H 0 0 3.5443 -4.9090 0.2041 H 0 0 -1.0688 -6.3556 -0.0079 H 0 0 -1.2610 -6.3459 -1.7749 H 0 0 -2.3859 -5.4414 -0.7470 H 0 0 1.3399 4.4599 3.8231 H 0 0 2.4092 4.3208 2.4284 H 0 0 2.5179 3.1533 3.7663 H 0 0 -1.6717 5.6524 3.4808 H 0 0 -3.3322 2.2898 3.2399 H 0 0 -4.4352 1.6225 2.0736 H 0 0 -5.1168 4.9725 1.7607 H 0 0 -3.3836 2.5283 -1.0353 H 0 0 -4.3377 1.6528 -2.1943 H 0 0 -2.4088 1.9395 -3.3710 H 0 0 -2.1624 0.3160 -2.7846 H 0 0 0.8785 1.2443 -1.6797 H 0 0 -6.0013 -1.3095 -0.6988 H 0 0 -4.9115 -1.9261 0.5537 H 0 0 -5.0659 -2.7814 -0.9854 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 130 > 6.27294000000001 > 129.86515 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3323 3.4336 1.4902 C 0 0 -0.4001 2.3518 0.8208 C 0 0 0.5993 1.6116 0.2144 N 0 0 1.8626 2.0397 0.5434 C 0 0 1.6623 3.2738 1.3088 C 0 0 3.0516 1.4715 0.2981 C 0 0 3.1591 0.1166 -0.2875 C 0 0 2.2916 -0.8421 -0.1334 N 0 0 2.8581 -1.9490 -0.7232 C 0 0 4.1450 -1.5558 -1.2761 C 0 0 4.3773 -0.2568 -1.0330 C 0 0 2.3371 -3.1880 -0.7307 C 0 0 1.0802 -3.5202 -0.1553 C 0 0 -0.0071 -2.7457 -0.4840 N 0 0 -1.1618 -3.2696 0.0449 C 0 0 -0.8166 -4.4060 0.7583 C 0 0 0.6092 -4.5593 0.6354 C 0 0 -2.3977 -2.6742 -0.3122 C 0 0 -2.6366 -1.3532 -0.2457 C 0 0 -1.8429 -0.3552 0.2669 N 0 0 -2.2266 0.9790 -0.1505 C 0 0 3 0 0 0 -3.7478 0.7850 -0.3983 C 0 0 2 0 0 0 -3.8705 -0.7018 -0.8622 C 0 0 2 0 0 0 -1.7222 2.0443 0.8246 C 0 0 5.5327 0.6171 -1.3684 C 0 0 5.2174 1.5701 -2.5126 C 0 0 5.0289 -2.5093 -2.0082 C 0 0 1.3695 -5.6344 1.2019 C 0 0 2.6797 -5.6475 1.4779 C 0 0 -1.7511 -5.3095 1.4859 C 0 0 2.7833 4.1542 1.7477 C 0 0 -0.2073 4.6358 2.1271 C 0 0 -0.1301 4.8632 3.3247 O 0 0 -0.7672 5.4720 1.2200 O 0 0 -2.7310 2.6997 1.7368 C 0 0 -2.9246 1.8283 2.9592 C 0 0 -2.1235 2.1853 3.9945 O 0 0 -3.6963 0.8794 3.0154 O 0 0 -4.4176 1.7929 -1.3562 C 0 0 -3.7358 2.0126 -2.7101 C 0 0 -2.6906 3.1044 -2.6901 C 0 0 -1.9179 3.0300 -3.8042 O 0 0 -2.5546 3.9610 -1.8298 O 0 0 -3.7820 -0.7672 -1.9533 H 0 0 -5.1988 -1.3215 -0.4303 C 0 0 -4.2877 0.8542 0.5539 H 0 0 0.4291 0.7507 -0.2836 H 0 0 3.9752 1.9445 0.6131 H 0 0 2.9004 -4.0096 -1.1650 H 0 0 0.0299 -1.9350 -1.0877 H 0 0 -3.1501 -3.3365 -0.7299 H 0 0 -0.9377 -0.5666 0.6669 H 0 0 -1.7416 1.1549 -1.1190 H 0 0 5.8444 1.1877 -0.4868 H 0 0 6.4034 0.0135 -1.6468 H 0 0 4.9367 1.0217 -3.4184 H 0 0 4.3980 2.2501 -2.2577 H 0 0 6.0962 2.1792 -2.7479 H 0 0 4.4994 -2.9500 -2.8598 H 0 0 5.3559 -3.3171 -1.3449 H 0 0 5.9266 -2.0255 -2.4039 H 0 0 0.8166 -6.5349 1.4636 H 0 0 3.3309 -4.8012 1.2965 H 0 0 3.1303 -6.5306 1.9200 H 0 0 -1.3790 -5.5190 2.4938 H 0 0 -2.7456 -4.8644 1.5880 H 0 0 -1.8562 -6.2577 0.9492 H 0 0 3.3803 4.4741 0.8873 H 0 0 3.4377 3.6245 2.4476 H 0 0 2.4308 5.0595 2.2505 H 0 0 -0.7487 5.1656 0.2878 H 0 0 -2.4618 3.7048 2.0572 H 0 0 -3.7000 2.8493 1.2558 H 0 0 -1.5347 2.9512 3.8296 H 0 0 -5.4381 1.4403 -1.5503 H 0 0 -4.5342 2.7530 -0.8419 H 0 0 -3.2810 1.0872 -3.0754 H 0 0 -4.4930 2.3278 -3.4380 H 0 0 -1.2394 3.7382 -3.8256 H 0 0 -6.0442 -0.7479 -0.8230 H 0 0 -5.2979 -2.3452 -0.8052 H 0 0 -5.2897 -1.3553 0.6610 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 131 > 6.29858000000002 > 129.89079 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1527 3.4663 1.4940 C 0 0 -0.5067 2.3808 0.7549 C 0 0 0.5533 1.6569 0.2390 N 0 0 1.7818 2.1491 0.6081 C 0 0 1.4947 3.3611 1.3787 C 0 0 3.0082 1.6519 0.3958 C 0 0 3.2103 0.3047 -0.1777 C 0 0 2.3760 -0.6890 -0.0761 N 0 0 3.0223 -1.7696 -0.6299 C 0 0 4.3179 -1.3206 -1.1142 C 0 0 4.4874 -0.0181 -0.8419 C 0 0 2.5572 -3.0296 -0.6553 C 0 0 1.2933 -3.4151 -0.1310 C 0 0 0.1829 -2.6736 -0.4525 N 0 0 -0.9511 -3.2498 0.0654 C 0 0 -0.5672 -4.3860 0.7654 C 0 0 0.8577 -4.4989 0.6191 C 0 0 -2.2154 -2.7126 -0.2847 C 0 0 -2.5214 -1.4039 -0.2838 C 0 0 -1.7784 -0.3275 0.1351 N 0 0 -2.2581 0.9619 -0.3362 C 0 0 3 0 0 0 -3.7704 0.6484 -0.5469 C 0 0 2 0 0 0 -3.8165 -0.8759 -0.8823 C 0 0 2 0 0 0 -1.8270 2.1008 0.5990 C 0 0 5.6060 0.9106 -1.1505 C 0 0 6.6211 0.9811 -0.0189 C 0 0 5.2852 -2.2272 -1.7987 C 0 0 1.7480 -5.5031 1.1204 C 0 0 1.4583 -6.7856 1.3707 C 0 0 -1.4895 -5.2998 1.4958 C 0 0 2.5547 4.2441 1.9448 C 0 0 -0.4530 4.5553 2.2589 C 0 0 -0.6406 5.6766 1.8118 O 0 0 -0.7489 4.1687 3.5228 O 0 0 -2.9232 2.8983 1.2717 C 0 0 -3.2884 2.2850 2.6048 C 0 0 -4.2601 3.0238 3.2014 O 0 0 -2.8037 1.2793 3.1018 O 0 0 -4.5179 1.5003 -1.5994 C 0 0 -3.8344 1.6633 -2.9618 C 0 0 -2.9047 2.8534 -3.0308 C 0 0 -2.1521 2.7905 -4.1593 O 0 0 -2.8338 3.7650 -2.2207 O 0 0 -3.7803 -1.0273 -1.9676 H 0 0 -5.0823 -1.5324 -0.3276 C 0 0 -4.2997 0.7750 0.4079 H 0 0 0.4419 0.8244 -0.3194 H 0 0 3.8936 2.1766 0.7362 H 0 0 3.1804 -3.8279 -1.0495 H 0 0 0.1945 -1.8480 -1.0365 H 0 0 -2.9532 -3.4284 -0.6375 H 0 0 -0.8574 -0.4623 0.5308 H 0 0 -1.7898 1.1381 -1.3115 H 0 0 5.2185 1.9134 -1.3627 H 0 0 6.1176 0.5940 -2.0662 H 0 0 7.4280 1.6746 -0.2787 H 0 0 7.0706 0.0000 0.1701 H 0 0 6.1637 1.3300 0.9124 H 0 0 5.5654 -3.0587 -1.1436 H 0 0 6.2100 -1.7132 -2.0784 H 0 0 4.8475 -2.6367 -2.7151 H 0 0 2.7815 -5.2039 1.2880 H 0 0 0.4759 -7.2116 1.2074 H 0 0 2.2324 -7.4528 1.7370 H 0 0 -2.4423 -4.8097 1.7212 H 0 0 -1.0562 -5.6140 2.4503 H 0 0 -1.7027 -6.1881 0.8925 H 0 0 2.1386 5.0976 2.4879 H 0 0 3.1875 3.6887 2.6451 H 0 0 3.1869 4.6449 1.1451 H 0 0 -0.5359 3.2361 3.7440 H 0 0 -3.8195 2.9529 0.6547 H 0 0 -2.6375 3.9380 1.4272 H 0 0 -4.5145 2.6524 4.0729 H 0 0 -4.7444 2.4874 -1.1845 H 0 0 -5.4954 1.0326 -1.7724 H 0 0 -4.6072 1.8334 -3.7212 H 0 0 -3.2822 0.7601 -3.2357 H 0 0 -1.5460 3.5578 -4.2350 H 0 0 -5.9798 -1.0370 -0.7102 H 0 0 -5.1114 -1.4876 0.7663 H 0 0 -5.1424 -2.5856 -0.6203 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 132 > 6.29898 > 129.89119 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3820 3.4355 1.4349 C 0 0 -0.3592 2.3947 0.7085 C 0 0 0.6420 1.5895 0.1999 N 0 0 1.9068 2.0070 0.5319 C 0 0 1.7131 3.2309 1.3121 C 0 0 3.0861 1.4359 0.2486 C 0 0 3.1373 0.1096 -0.4042 C 0 0 2.2763 -0.8492 -0.2195 N 0 0 2.7484 -1.9154 -0.9490 C 0 0 3.9733 -1.4980 -1.6126 C 0 0 4.2706 -0.2312 -1.2837 C 0 0 2.1922 -3.1380 -0.9916 C 0 0 1.0171 -3.4819 -0.2694 C 0 0 -0.1020 -2.6986 -0.4330 N 0 0 -1.1645 -3.2024 0.2789 C 0 0 -0.7293 -4.3620 0.9044 C 0 0 0.6562 -4.5324 0.5606 C 0 0 -2.4372 -2.5807 0.1784 C 0 0 -2.6448 -1.2535 0.1260 C 0 0 -1.7541 -0.2228 0.2208 N 0 0 -2.1876 1.0456 -0.3384 C 0 0 3 0 0 0 -3.7157 0.8044 -0.5899 C 0 0 2 0 0 0 -4.0105 -0.6640 -0.1352 C 0 0 2 0 0 0 -1.6945 2.2165 0.5289 C 0 0 5.3791 0.6616 -1.7113 C 0 0 6.5593 0.6065 -0.7529 C 0 0 4.7527 -2.3994 -2.5094 C 0 0 1.4807 -5.6224 0.9909 C 0 0 2.8154 -5.6395 1.0958 C 0 0 -1.5496 -5.2645 1.7615 C 0 0 2.8418 4.0180 1.8862 C 0 0 -0.1430 4.5375 2.2378 C 0 0 -0.1501 5.7081 1.8949 O 0 0 -0.5827 4.0645 3.4251 O 0 0 -2.7381 3.1710 1.0616 C 0 0 -3.3395 2.6459 2.3437 C 0 0 -4.4994 3.2980 2.6147 O 0 0 -2.8607 1.7883 3.0707 O 0 0 -4.1059 0.9793 -2.0792 C 0 0 -4.1300 2.4297 -2.5648 C 0 0 -2.7757 3.0077 -2.8781 C 0 0 -2.1578 2.3152 -3.8657 O 0 0 -2.2995 3.9966 -2.3390 O 0 0 -4.5193 -1.2246 -0.9293 H 0 0 -4.8849 -0.6969 1.1193 C 0 0 -4.3526 1.4772 -0.0108 H 0 0 0.4731 0.7893 -0.3899 H 0 0 4.0266 1.8861 0.5441 H 0 0 2.6738 -3.9366 -1.5493 H 0 0 -0.1443 -1.8806 -1.0261 H 0 0 -3.2972 -3.2439 0.1159 H 0 0 -0.7870 -0.4085 0.4495 H 0 0 -1.6923 1.1455 -1.3118 H 0 0 5.0215 1.6939 -1.7988 H 0 0 5.7220 0.3840 -2.7146 H 0 0 6.9748 -0.4054 -0.6949 H 0 0 6.2730 0.9137 0.2580 H 0 0 7.3541 1.2769 -1.0956 H 0 0 5.6531 -1.9163 -2.9008 H 0 0 4.1458 -2.7079 -3.3671 H 0 0 5.0760 -3.2960 -1.9700 H 0 0 0.9645 -6.5312 1.2949 H 0 0 3.3184 -6.5337 1.4505 H 0 0 3.4384 -4.7860 0.8579 H 0 0 -2.5022 -4.8041 2.0412 H 0 0 -1.0175 -5.5061 2.6873 H 0 0 -1.7655 -6.1969 1.2302 H 0 0 3.4438 3.3968 2.5576 H 0 0 2.4969 4.8807 2.4638 H 0 0 3.4893 4.3969 1.0887 H 0 0 -0.9326 4.7800 3.9976 H 0 0 -3.5219 3.3346 0.3177 H 0 0 -2.3403 4.1667 1.2575 H 0 0 -4.9045 2.9861 3.4518 H 0 0 -5.1232 0.5863 -2.2089 H 0 0 -3.4554 0.3646 -2.7130 H 0 0 -4.6262 3.0739 -1.8310 H 0 0 -4.7231 2.4994 -3.4851 H 0 0 -1.2804 2.6955 -4.0838 H 0 0 -5.8449 -0.2042 0.9318 H 0 0 -4.4045 -0.1937 1.9643 H 0 0 -5.0951 -1.7281 1.4232 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 133 > 6.30456000000001 > 129.89677 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2017 3.1082 1.9952 C 0 0 -0.7699 1.9495 1.2855 C 0 0 0.3530 1.2595 0.8576 N 0 0 1.5366 1.8322 1.2713 C 0 0 1.1459 3.0513 1.9851 C 0 0 2.8134 1.4467 1.1269 C 0 0 3.2407 0.1827 0.4916 C 0 0 2.4721 -0.8241 0.2026 N 0 0 3.3102 -1.7974 -0.2943 C 0 0 4.6660 -1.2773 -0.2877 C 0 0 4.6756 -0.0238 0.1895 C 0 0 2.9367 -3.0263 -0.6869 C 0 0 1.5896 -3.4762 -0.6831 C 0 0 0.6093 -2.6034 -1.0928 N 0 0 -0.6061 -3.2294 -1.1435 C 0 0 -0.4256 -4.5422 -0.7416 C 0 0 0.9697 -4.6919 -0.4329 C 0 0 -1.7090 -2.5095 -1.6508 C 0 0 -2.1443 -1.3471 -1.1396 C 0 0 -1.7135 -0.6207 -0.0467 N 0 0 -2.6191 0.4628 0.2935 C 0 0 3 0 0 0 -3.2311 0.7954 -1.1058 C 0 0 2 0 0 0 -3.3387 -0.6216 -1.7481 C 0 0 2 0 0 0 -2.0765 1.6292 1.1081 C 0 0 5.8002 0.9253 0.4088 C 0 0 5.8547 2.0074 -0.6594 C 0 0 5.8330 -2.0707 -0.7737 C 0 0 1.5875 -5.9055 0.0109 C 0 0 2.6988 -6.0229 0.7486 C 0 0 -1.4758 -5.5949 -0.6572 C 0 0 2.1238 4.0261 2.5535 C 0 0 -0.8781 4.2676 2.5718 C 0 0 -1.1108 4.4227 3.7588 O 0 0 -1.1627 5.1561 1.5923 O 0 0 -3.2326 2.4068 1.7258 C 0 0 -3.7006 1.7287 2.9907 C 0 0 -2.8539 1.9587 4.0228 O 0 0 -4.7095 1.0427 3.0796 O 0 0 -2.3506 1.7141 -1.9976 C 0 0 -2.5762 3.2135 -1.8012 C 0 0 -3.9573 3.6501 -2.2132 C 0 0 -4.1128 3.5840 -3.5581 O 0 0 -4.8296 4.0211 -1.4408 O 0 0 -3.2525 -0.5694 -2.8398 H 0 0 -4.6617 -1.3080 -1.3976 C 0 0 -4.2284 1.2369 -0.9994 H 0 0 0.3126 0.4026 0.3279 H 0 0 3.6063 2.0648 1.5337 H 0 0 3.6862 -3.7418 -1.0139 H 0 0 0.7729 -1.6445 -1.3701 H 0 0 -2.2407 -2.9519 -2.4893 H 0 0 -1.0841 -1.0430 0.6248 H 0 0 -3.4052 -0.0050 0.9020 H 0 0 6.7568 0.3913 0.4134 H 0 0 5.7229 1.3831 1.4008 H 0 0 4.9449 2.6161 -0.6661 H 0 0 5.9800 1.5721 -1.6567 H 0 0 6.7025 2.6751 -0.4750 H 0 0 6.7653 -1.4996 -0.7502 H 0 0 5.6788 -2.3886 -1.8105 H 0 0 5.9779 -2.9619 -0.1540 H 0 0 1.0812 -6.8338 -0.2490 H 0 0 3.0580 -7.0059 1.0349 H 0 0 3.2647 -5.1684 1.1006 H 0 0 -1.4481 -6.0881 0.3198 H 0 0 -1.3181 -6.3507 -1.4332 H 0 0 -2.4792 -5.1780 -0.7887 H 0 0 2.7434 3.5466 3.3184 H 0 0 1.6348 4.8838 3.0250 H 0 0 2.7785 4.4186 1.7683 H 0 0 -1.6049 5.9582 1.9434 H 0 0 -4.0835 2.4452 1.0349 H 0 0 -3.0323 3.4538 1.9386 H 0 0 -3.1514 1.5132 4.8444 H 0 0 -2.5521 1.4883 -3.0527 H 0 0 -1.2881 1.4935 -1.8402 H 0 0 -1.8548 3.7812 -2.4013 H 0 0 -2.4134 3.5254 -0.7678 H 0 0 -5.0105 3.8639 -3.8372 H 0 0 -5.5079 -0.7201 -1.7687 H 0 0 -4.7904 -1.4393 -0.3181 H 0 0 -4.7193 -2.2995 -1.8599 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 134 > 6.31026 > 129.90247 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4667 3.2127 2.1998 C 0 0 -0.2903 2.3282 1.3040 C 0 0 0.6977 1.6373 0.6300 N 0 0 1.9652 1.9219 1.0689 C 0 0 1.7944 2.9927 2.0535 C 0 0 3.1241 1.3511 0.7106 C 0 0 3.1273 0.1656 -0.1769 C 0 0 2.2391 -0.7872 -0.1582 N 0 0 2.6791 -1.7211 -1.0682 C 0 0 3.9146 -1.2257 -1.6565 C 0 0 4.2400 -0.0374 -1.1236 C 0 0 2.0962 -2.9069 -1.3172 C 0 0 0.9174 -3.3480 -0.6562 C 0 0 -0.1941 -2.5432 -0.6747 N 0 0 -1.2252 -3.1131 0.0339 C 0 0 -0.7938 -4.3662 0.4554 C 0 0 0.5579 -4.5208 -0.0100 C 0 0 -2.4719 -2.4369 0.1464 C 0 0 -2.6196 -1.1029 0.2259 C 0 0 -1.6681 -0.1218 0.2599 N 0 0 -2.1226 1.2350 0.0163 C 0 0 3 0 0 0 -3.6440 1.0133 -0.2680 C 0 0 2 0 0 0 -3.9733 -0.4234 0.2413 C 0 0 2 0 0 0 -1.6289 2.1645 1.1363 C 0 0 5.3960 0.8673 -1.3586 C 0 0 5.0222 2.0608 -2.2251 C 0 0 4.6629 -1.9791 -2.7043 C 0 0 1.4551 -5.6251 0.1515 C 0 0 1.1259 -6.9181 0.2576 C 0 0 -1.5999 -5.3337 1.2528 C 0 0 2.9412 3.6832 2.7089 C 0 0 -0.0520 4.2819 3.0516 C 0 0 -0.5268 5.3285 2.6431 O 0 0 0.0656 3.9292 4.3517 O 0 0 -2.6682 2.8915 1.9549 C 0 0 -3.1681 4.1205 1.2299 C 0 0 -4.1388 4.7253 1.9626 O 0 0 -2.7775 4.5385 0.1502 O 0 0 -4.0096 1.2105 -1.7660 C 0 0 -3.4593 0.2179 -2.7944 C 0 0 -2.0201 0.4408 -3.1771 C 0 0 -1.8435 1.6549 -3.7531 O 0 0 -1.1229 -0.3749 -3.0201 O 0 0 -4.6849 -0.9217 -0.4272 H 0 0 -4.5612 -0.4200 1.6529 C 0 0 -4.2645 1.7434 0.2596 H 0 0 0.5177 0.9694 -0.1029 H 0 0 4.0759 1.6857 1.1066 H 0 0 2.5620 -3.6098 -2.0024 H 0 0 -0.2414 -1.6477 -1.1419 H 0 0 -3.3644 -3.0581 0.1650 H 0 0 -0.6943 -0.3577 0.3850 H 0 0 -1.6544 1.6137 -0.8989 H 0 0 6.2149 0.3243 -1.8431 H 0 0 5.8025 1.2166 -0.4031 H 0 0 4.2498 2.6763 -1.7529 H 0 0 4.6495 1.7377 -3.2031 H 0 0 5.8995 2.6942 -2.3918 H 0 0 5.0220 -2.9352 -2.3093 H 0 0 5.5330 -1.4275 -3.0715 H 0 0 4.0207 -2.1780 -3.5689 H 0 0 2.5200 -5.3978 0.1555 H 0 0 1.9032 -7.6686 0.3609 H 0 0 0.1017 -7.2691 0.2263 H 0 0 -2.4271 -4.8371 1.7704 H 0 0 -0.9871 -5.8169 2.0200 H 0 0 -2.0237 -6.1034 0.6004 H 0 0 3.5186 2.9779 3.3155 H 0 0 2.6172 4.4945 3.3675 H 0 0 3.6064 4.1221 1.9578 H 0 0 -0.2772 4.6250 4.9522 H 0 0 -2.2798 3.1948 2.9291 H 0 0 -3.5124 2.2357 2.1792 H 0 0 -4.4818 5.5296 1.5182 H 0 0 -3.7395 2.2343 -2.0542 H 0 0 -5.1052 1.1617 -1.8321 H 0 0 -4.0419 0.3012 -3.7210 H 0 0 -3.5785 -0.8185 -2.4664 H 0 0 -0.9100 1.8018 -4.0159 H 0 0 -5.4713 0.1877 1.6912 H 0 0 -3.8568 -0.0292 2.3944 H 0 0 -4.8279 -1.4371 1.9614 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 135 > 6.35987 > 129.95208 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2610 3.3835 1.5345 C 0 0 -0.3379 2.2892 0.7499 C 0 0 0.6852 1.3655 0.6585 N 0 0 1.8781 1.8235 1.1726 C 0 0 1.5593 3.1116 1.7938 C 0 0 3.1088 1.2913 1.1185 C 0 0 3.3678 0.0067 0.4382 C 0 0 2.5169 -0.9677 0.3271 N 0 0 3.1694 -1.9597 -0.3659 C 0 0 4.5183 -1.4929 -0.6472 C 0 0 4.6956 -0.2593 -0.1485 C 0 0 2.6424 -3.1439 -0.7234 C 0 0 1.3115 -3.5723 -0.4371 C 0 0 0.3830 -2.6653 0.0215 N 0 0 -0.8509 -3.2372 0.1741 C 0 0 -0.7255 -4.5760 -0.1667 C 0 0 0.6451 -4.7862 -0.5434 C 0 0 -1.9318 -2.4684 0.6753 C 0 0 -2.1466 -1.1597 0.4528 C 0 0 -1.4692 -0.2378 -0.3141 N 0 0 -2.1723 1.0182 -0.5509 C 0 0 3 0 0 0 -3.6191 0.6384 -0.0687 C 0 0 2 0 0 0 -3.3952 -0.4822 0.9833 C 0 0 2 0 0 0 -1.5635 2.2369 0.1670 C 0 0 5.8575 0.6660 -0.2117 C 0 0 6.7286 0.5773 1.0323 C 0 0 5.5182 -2.3153 -1.3886 C 0 0 1.1900 -6.0405 -0.9682 C 0 0 2.4135 -6.5138 -0.6995 C 0 0 -1.7998 -5.6088 -0.1363 C 0 0 2.5366 3.8779 2.6212 C 0 0 -0.4246 4.5151 2.1625 C 0 0 -1.3097 4.4138 2.9963 O 0 0 0.0664 5.6807 1.6845 O 0 0 -2.4480 3.4730 0.0411 C 0 0 -1.8306 4.5841 -0.7813 C 0 0 -1.1531 4.1156 -1.8574 O 0 0 -1.9858 5.7756 -0.5488 O 0 0 -4.4831 0.1029 -1.2426 C 0 0 -4.9502 1.1863 -2.2171 C 0 0 -5.9592 2.1361 -1.6234 C 0 0 -7.0428 1.4798 -1.1433 O 0 0 -5.8431 3.3535 -1.6127 O 0 0 -4.2496 -1.1698 1.0018 H 0 0 -3.1880 0.0636 2.3963 C 0 0 -4.1558 1.4698 0.3988 H 0 0 0.6197 0.5230 0.1097 H 0 0 3.9612 1.8056 1.5474 H 0 0 3.2649 -3.8424 -1.2754 H 0 0 0.5870 -1.6973 0.2250 H 0 0 -2.6710 -3.0105 1.2617 H 0 0 -0.7207 -0.5375 -0.9258 H 0 0 -2.1561 1.2320 -1.6253 H 0 0 5.5125 1.6970 -0.3504 H 0 0 6.4720 0.4435 -1.0916 H 0 0 7.1326 -0.4327 1.1605 H 0 0 6.1689 0.8360 1.9369 H 0 0 7.5729 1.2693 0.9501 H 0 0 6.4881 -1.8156 -1.4695 H 0 0 5.1689 -2.5228 -2.4055 H 0 0 5.6892 -3.2688 -0.8775 H 0 0 0.5258 -6.6971 -1.5268 H 0 0 2.7081 -7.4944 -1.0592 H 0 0 3.1373 -5.9635 -0.1094 H 0 0 -2.7529 -5.2005 0.2126 H 0 0 -1.5215 -6.4279 0.5348 H 0 0 -1.9610 -6.0190 -1.1384 H 0 0 2.9527 3.2452 3.4126 H 0 0 2.0832 4.7435 3.1124 H 0 0 3.3599 4.2453 1.9999 H 0 0 -0.3767 6.4570 2.0885 H 0 0 -2.7392 3.8446 1.0261 H 0 0 -3.3818 3.2457 -0.4797 H 0 0 -0.7884 4.8434 -2.4046 H 0 0 -5.3610 -0.4140 -0.8355 H 0 0 -3.9194 -0.6497 -1.8082 H 0 0 -5.4174 0.7225 -3.0938 H 0 0 -4.1034 1.7726 -2.5875 H 0 0 -7.7097 2.0981 -0.7758 H 0 0 -4.0623 0.6400 2.7166 H 0 0 -2.3101 0.7112 2.4751 H 0 0 -3.0524 -0.7579 3.1085 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 136 > 6.37595000000002 > 129.96816 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2677 2.8778 2.5121 C 0 0 -0.8314 1.7292 1.7809 C 0 0 0.2746 1.1876 1.1442 N 0 0 1.4500 1.8439 1.4373 C 0 0 1.0623 2.9613 2.3028 C 0 0 2.7231 1.5924 1.0981 C 0 0 3.1749 0.4037 0.3444 C 0 0 2.4560 -0.6378 0.0492 N 0 0 3.3165 -1.5157 -0.5724 C 0 0 4.6272 -0.8933 -0.6432 C 0 0 4.5910 0.3218 -0.0780 C 0 0 3.0083 -2.7474 -1.0102 C 0 0 1.7107 -3.3226 -0.9403 C 0 0 0.6077 -2.5161 -1.0783 N 0 0 -0.5375 -3.2648 -1.0856 C 0 0 -0.1829 -4.5951 -0.9171 C 0 0 1.2506 -4.6293 -0.8415 C 0 0 -1.7658 -2.6197 -1.3496 C 0 0 -2.2213 -1.5424 -0.6915 C 0 0 -1.7050 -0.8383 0.3805 N 0 0 -2.6509 0.1261 0.9182 C 0 0 3 0 0 0 -3.4764 0.4706 -0.3594 C 0 0 2 0 0 0 -3.5525 -0.9046 -1.0805 C 0 0 2 0 0 0 -2.1190 1.3020 1.7370 C 0 0 5.6508 1.3563 0.0621 C 0 0 6.3588 1.2721 1.4062 C 0 0 5.8078 -1.5604 -1.2656 C 0 0 2.1254 -5.7534 -0.6919 C 0 0 1.9088 -7.0034 -1.1188 C 0 0 -1.1340 -5.7397 -0.8474 C 0 0 2.0272 3.9704 2.8334 C 0 0 -0.9335 3.8777 3.3441 C 0 0 -1.0941 3.7843 4.5500 O 0 0 -1.2904 4.9375 2.5854 O 0 0 -3.2328 1.8981 2.5950 C 0 0 -4.1866 2.7871 1.8336 C 0 0 -3.5572 3.8264 1.2398 O 0 0 -5.3966 2.6110 1.7806 O 0 0 -2.8026 1.5358 -1.2588 C 0 0 -3.7317 2.0259 -2.3678 C 0 0 -3.0756 3.1280 -3.1536 C 0 0 -2.2576 2.6247 -4.1101 O 0 0 -3.2360 4.3224 -2.9477 O 0 0 -3.6195 -0.7841 -2.1670 H 0 0 -4.7474 -1.7340 -0.6039 C 0 0 -4.4772 0.8211 -0.0839 H 0 0 0.2332 0.3740 0.5504 H 0 0 3.5068 2.2572 1.4447 H 0 0 3.7877 -3.3736 -1.4367 H 0 0 0.6401 -1.5139 -1.2120 H 0 0 -2.3816 -3.0534 -2.1342 H 0 0 -0.9480 -1.2314 0.9258 H 0 0 -3.2937 -0.4558 1.5944 H 0 0 5.2268 2.3573 -0.0751 H 0 0 6.3943 1.2473 -0.7357 H 0 0 6.8485 0.3006 1.5341 H 0 0 5.6633 1.4130 2.2397 H 0 0 7.1282 2.0478 1.4755 H 0 0 6.0252 -2.5085 -0.7624 H 0 0 6.7127 -0.9492 -1.2011 H 0 0 5.6225 -1.7619 -2.3258 H 0 0 3.0833 -5.5699 -0.2080 H 0 0 2.6608 -7.7691 -0.9567 H 0 0 1.0107 -7.2979 -1.6477 H 0 0 -2.1450 -5.4051 -0.5927 H 0 0 -0.8294 -6.4567 -0.0788 H 0 0 -1.1827 -6.2531 -1.8127 H 0 0 2.7887 3.4868 3.4542 H 0 0 1.5416 4.7305 3.4527 H 0 0 2.5261 4.4943 2.0113 H 0 0 -1.7250 5.6384 3.1163 H 0 0 -2.8808 2.4435 3.4679 H 0 0 -3.8247 1.0816 3.0302 H 0 0 -4.1831 4.4056 0.7550 H 0 0 -1.8762 1.1449 -1.6988 H 0 0 -2.5035 2.4047 -0.6649 H 0 0 -4.6627 2.4235 -1.9468 H 0 0 -4.0187 1.2251 -3.0570 H 0 0 -1.8146 3.3346 -4.6220 H 0 0 -5.6848 -1.2062 -0.8086 H 0 0 -4.7065 -1.9445 0.4701 H 0 0 -4.7871 -2.6955 -1.1271 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 137 > 6.39209 > 129.9843 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5294 3.3924 1.9069 C 0 0 -0.1005 2.4219 0.9944 C 0 0 0.8430 1.4169 0.8977 N 0 0 2.0261 1.7182 1.5354 C 0 0 1.7723 2.9783 2.2391 C 0 0 3.2083 1.0832 1.5255 C 0 0 3.4287 -0.1464 0.7375 C 0 0 2.5150 -1.0133 0.4220 N 0 0 3.1551 -1.9852 -0.3106 C 0 0 4.5628 -1.6273 -0.3912 C 0 0 4.7881 -0.4805 0.2686 C 0 0 2.5755 -3.0669 -0.8605 C 0 0 1.1907 -3.3994 -0.7674 C 0 0 0.3003 -2.4931 -0.2385 N 0 0 -0.9851 -2.9602 -0.2871 C 0 0 -0.9400 -4.2295 -0.8433 C 0 0 0.4388 -4.5088 -1.1336 C 0 0 -2.0368 -2.1832 0.2587 C 0 0 -2.1376 -0.8437 0.2036 C 0 0 -1.3456 0.1065 -0.4006 N 0 0 -1.9409 1.4301 -0.5213 C 0 0 3 0 0 0 -3.4313 1.1294 -0.1226 C 0 0 2 0 0 0 -3.3556 -0.1383 0.7660 C 0 0 2 0 0 0 -1.2806 2.5260 0.3310 C 0 0 6.0293 0.3190 0.4433 C 0 0 6.7372 -0.0038 1.7505 C 0 0 5.5677 -2.4595 -1.1146 C 0 0 0.9183 -5.7250 -1.7172 C 0 0 2.0532 -6.3649 -1.4086 C 0 0 -2.0953 -5.1413 -1.0778 C 0 0 2.7456 3.5867 3.1928 C 0 0 -0.0948 4.5428 2.5637 C 0 0 -1.0421 4.4750 3.3296 O 0 0 0.5314 5.6837 2.1963 O 0 0 -2.0580 3.8382 0.2530 C 0 0 -1.3018 4.9598 -0.4271 C 0 0 -0.5696 4.5274 -1.4820 O 0 0 -1.3967 6.1384 -0.1107 O 0 0 -4.2759 0.9046 -1.3998 C 0 0 -5.7705 0.7812 -1.1116 C 0 0 -6.5523 0.7036 -2.3950 C 0 0 -6.4844 -0.5387 -2.9335 O 0 0 -7.1605 1.6365 -2.8993 O 0 0 -4.2544 -0.7541 0.6584 H 0 0 -3.1768 0.1953 2.2476 C 0 0 -3.8909 1.9497 0.4395 H 0 0 0.7449 0.6257 0.2817 H 0 0 4.0597 1.4820 2.0654 H 0 0 3.1975 -3.7538 -1.4273 H 0 0 0.5615 -1.5957 0.1446 H 0 0 -2.8473 -2.7371 0.7283 H 0 0 -0.5788 -0.1767 -0.9976 H 0 0 -1.8757 1.7507 -1.5685 H 0 0 5.8003 1.3898 0.3997 H 0 0 6.7193 0.1350 -0.3883 H 0 0 7.0327 -1.0578 1.7897 H 0 0 6.0998 0.2022 2.6163 H 0 0 7.6431 0.6030 1.8477 H 0 0 6.5798 -2.0526 -1.0322 H 0 0 5.3233 -2.5199 -2.1804 H 0 0 5.5951 -3.4746 -0.7044 H 0 0 0.2726 -6.2025 -2.4515 H 0 0 2.3036 -7.2975 -1.9039 H 0 0 2.7429 -6.0011 -0.6555 H 0 0 -3.0444 -4.6863 -0.7786 H 0 0 -1.9721 -6.0667 -0.5058 H 0 0 -2.1705 -5.3960 -2.1399 H 0 0 3.0391 2.8620 3.9599 H 0 0 2.3344 4.4547 3.7158 H 0 0 3.6454 3.9169 2.6635 H 0 0 0.1304 6.4727 2.6190 H 0 0 -2.3873 4.1508 1.2465 H 0 0 -2.9701 3.7290 -0.3448 H 0 0 -0.1132 5.2671 -1.9367 H 0 0 -3.9276 0.0167 -1.9425 H 0 0 -4.1261 1.7547 -2.0787 H 0 0 -6.1297 1.6526 -0.5521 H 0 0 -6.0092 -0.0993 -0.5068 H 0 0 -6.9839 -0.5992 -3.7755 H 0 0 -4.0257 0.7831 2.6124 H 0 0 -2.2635 0.7650 2.4434 H 0 0 -3.1260 -0.7218 2.8452 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 138 > 6.41972000000001 > 130.01193 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4089 3.0875 1.9645 C 0 0 -0.2519 2.1300 1.0670 C 0 0 0.8049 1.4227 0.5266 N 0 0 2.0263 1.7764 1.0407 C 0 0 1.7489 2.8983 1.9399 C 0 0 3.2264 1.2268 0.8061 C 0 0 3.3348 -0.0065 -0.0059 C 0 0 2.4777 -0.9873 0.0001 N 0 0 3.0057 -1.9453 -0.8354 C 0 0 4.2613 -1.4351 -1.3641 C 0 0 4.5224 -0.2221 -0.8524 C 0 0 2.4721 -3.1562 -1.0739 C 0 0 1.2704 -3.6080 -0.4638 C 0 0 0.1398 -2.8378 -0.6027 N 0 0 -0.9315 -3.4076 0.0445 C 0 0 -0.5024 -4.6305 0.5429 C 0 0 0.8947 -4.7519 0.2233 C 0 0 -2.2009 -2.7657 0.0304 C 0 0 -2.3918 -1.4350 0.0355 C 0 0 -1.4770 -0.4214 0.0884 N 0 0 -1.9497 0.9009 -0.2867 C 0 0 3 0 0 0 -3.4460 0.6112 -0.6599 C 0 0 2 0 0 0 -3.7610 -0.7990 -0.0658 C 0 0 2 0 0 0 -1.5674 1.9276 0.7907 C 0 0 5.6423 0.7256 -1.0896 C 0 0 6.7636 0.5493 -0.0767 C 0 0 5.1049 -2.2049 -2.3234 C 0 0 1.7184 -5.8751 0.5597 C 0 0 3.0487 -5.8925 0.7104 C 0 0 -1.3322 -5.6259 1.2801 C 0 0 2.8187 3.6544 2.6509 C 0 0 -0.1991 4.1765 2.7264 C 0 0 -0.6078 5.2202 2.2457 O 0 0 -0.2411 3.8469 4.0371 O 0 0 -2.6896 2.6960 1.4481 C 0 0 -3.2457 3.8072 0.5855 C 0 0 -2.3143 4.3755 -0.2159 O 0 0 -4.4069 4.1920 0.6422 O 0 0 -3.6428 0.5818 -2.1998 C 0 0 -3.5484 1.9593 -2.8634 C 0 0 -4.7387 2.8398 -2.5688 C 0 0 -4.4767 4.1188 -2.9415 O 0 0 -5.8028 2.4791 -2.0891 O 0 0 -4.4154 -1.3693 -0.7359 H 0 0 -4.4271 -0.7150 1.3075 C 0 0 -4.1415 1.3511 -0.2588 H 0 0 0.7030 0.7111 -0.1796 H 0 0 4.1349 1.6197 1.2476 H 0 0 2.9965 -3.8683 -1.7049 H 0 0 0.1056 -1.9668 -1.1149 H 0 0 -3.0752 -3.4124 0.0181 H 0 0 -0.5074 -0.6174 0.2909 H 0 0 -1.4154 1.2008 -1.1971 H 0 0 5.2772 1.7584 -1.0603 H 0 0 6.0482 0.5861 -2.0981 H 0 0 7.1888 -0.4589 -0.1291 H 0 0 6.4128 0.7166 0.9467 H 0 0 7.5681 1.2641 -0.2777 H 0 0 5.4089 -3.1628 -1.8881 H 0 0 6.0196 -1.6685 -2.5928 H 0 0 4.5543 -2.4013 -3.2493 H 0 0 1.2038 -6.8170 0.7418 H 0 0 3.5499 -6.8165 0.9815 H 0 0 3.6695 -5.0129 0.5920 H 0 0 -2.2927 -5.2045 1.5923 H 0 0 -0.8155 -5.9668 2.1831 H 0 0 -1.5325 -6.4945 0.6448 H 0 0 3.3627 2.9973 3.3374 H 0 0 2.4193 4.4857 3.2396 H 0 0 3.5318 4.0770 1.9352 H 0 0 -0.6462 4.5564 4.5801 H 0 0 -2.3990 3.1323 2.4044 H 0 0 -3.5061 2.0140 1.7004 H 0 0 -2.6889 5.1089 -0.7487 H 0 0 -4.6225 0.1445 -2.4311 H 0 0 -2.8930 -0.0787 -2.6536 H 0 0 -3.5100 1.8262 -3.9507 H 0 0 -2.6377 2.4786 -2.5505 H 0 0 -5.2392 4.7113 -2.7693 H 0 0 -5.3561 -0.1381 1.2516 H 0 0 -3.7782 -0.2474 2.0552 H 0 0 -4.6790 -1.7161 1.6750 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 139 > 6.42260999999999 > 130.01482 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2837 2.8358 2.7251 C 0 0 -0.8999 1.8169 1.8537 C 0 0 0.1886 1.2486 1.2136 N 0 0 1.3920 1.8105 1.5762 C 0 0 1.0557 2.8450 2.5582 C 0 0 2.6484 1.5375 1.1950 C 0 0 3.0188 0.4406 0.2762 C 0 0 2.2552 -0.5463 -0.0877 N 0 0 3.0449 -1.3506 -0.8789 C 0 0 4.3612 -0.7437 -0.9729 C 0 0 4.3981 0.3891 -0.2567 C 0 0 2.6729 -2.5132 -1.4383 C 0 0 1.3758 -3.0776 -1.3112 C 0 0 0.2824 -2.2439 -1.3599 N 0 0 -0.8797 -2.9690 -1.3600 C 0 0 -0.5420 -4.3105 -1.2801 C 0 0 0.8909 -4.3751 -1.2300 C 0 0 -2.1084 -2.2952 -1.5377 C 0 0 -2.5071 -1.2261 -0.8300 C 0 0 -1.9098 -0.5544 0.2195 N 0 0 -2.8047 0.3966 0.8554 C 0 0 3 0 0 0 -3.7533 0.7644 -0.3242 C 0 0 2 0 0 0 -3.8565 -0.5719 -1.1088 C 0 0 2 0 0 0 -2.2164 1.5192 1.7071 C 0 0 5.4904 1.3798 -0.0630 C 0 0 6.2844 1.1138 1.2074 C 0 0 5.4759 -1.3450 -1.7617 C 0 0 1.6566 -5.5835 -1.1616 C 0 0 2.8711 -5.7387 -0.6194 C 0 0 -1.4882 -5.4613 -1.2668 C 0 0 2.0794 3.6816 3.2531 C 0 0 -0.9062 3.6998 3.7289 C 0 0 -1.2906 3.3294 4.8257 O 0 0 -0.9552 4.9728 3.2750 O 0 0 -3.3161 2.2037 2.5176 C 0 0 -3.6206 3.6214 2.0824 C 0 0 -4.7013 4.0869 2.7628 O 0 0 -3.0020 4.2884 1.2679 O 0 0 -3.3497 1.9505 -1.2340 C 0 0 -1.9556 1.9799 -1.8619 C 0 0 -1.7757 1.1237 -3.0888 C 0 0 -2.7467 1.3428 -4.0070 O 0 0 -0.8303 0.3687 -3.2706 O 0 0 -3.9980 -0.3912 -2.1800 H 0 0 -5.0182 -1.4332 -0.6031 C 0 0 -4.7381 1.0282 0.0854 H 0 0 0.1124 0.5267 0.5141 H 0 0 3.4703 2.1150 1.6037 H 0 0 3.3965 -3.0913 -2.0065 H 0 0 0.3306 -1.2375 -1.4522 H 0 0 -2.7796 -2.7031 -2.2900 H 0 0 -1.1330 -0.9829 0.7071 H 0 0 -3.3887 -0.2125 1.5633 H 0 0 5.0821 2.3964 -0.0418 H 0 0 6.1758 1.3613 -0.9181 H 0 0 6.7638 0.1296 1.1742 H 0 0 5.6483 1.1503 2.0976 H 0 0 7.0701 1.8671 1.3239 H 0 0 5.7095 -2.3510 -1.3970 H 0 0 6.3968 -0.7584 -1.6942 H 0 0 5.2060 -1.4116 -2.8208 H 0 0 1.1878 -6.4807 -1.5614 H 0 0 3.3419 -6.7167 -0.6170 H 0 0 3.4169 -4.9253 -0.1557 H 0 0 -2.5191 -5.1362 -1.0942 H 0 0 -1.2276 -6.1658 -0.4703 H 0 0 -1.4548 -5.9902 -2.2248 H 0 0 2.8017 3.0489 3.7798 H 0 0 1.6402 4.3530 3.9968 H 0 0 2.6197 4.3034 2.5313 H 0 0 -1.3521 5.5808 3.9345 H 0 0 -3.0729 2.1860 3.5829 H 0 0 -4.2534 1.6404 2.4272 H 0 0 -4.9194 5.0100 2.5127 H 0 0 -3.4543 2.8649 -0.6454 H 0 0 -4.1087 2.0399 -2.0220 H 0 0 -1.1865 1.7097 -1.1374 H 0 0 -1.7293 3.0073 -2.1747 H 0 0 -2.6104 0.8065 -4.8169 H 0 0 -5.9686 -0.9020 -0.7221 H 0 0 -4.9104 -1.6958 0.4548 H 0 0 -5.0885 -2.3677 -1.1703 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 140 > 6.49952000000002 > 130.09173 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1387 3.3384 1.3599 C 0 0 -0.4942 2.2457 0.6118 C 0 0 0.5814 1.5499 0.0887 N 0 0 1.7970 2.0326 0.5085 C 0 0 1.4847 3.2426 1.2726 C 0 0 3.0243 1.5215 0.3356 C 0 0 3.2142 0.1739 -0.2446 C 0 0 2.3850 -0.8217 -0.1154 N 0 0 3.0084 -1.8999 -0.7002 C 0 0 4.2850 -1.4470 -1.2297 C 0 0 4.4677 -0.1467 -0.9524 C 0 0 2.5357 -3.1578 -0.7209 C 0 0 1.2895 -3.5293 -0.1475 C 0 0 0.1656 -2.8442 -0.5447 N 0 0 -0.9647 -3.3832 0.0219 C 0 0 -0.5662 -4.4508 0.8103 C 0 0 0.8666 -4.5348 0.7094 C 0 0 -2.2295 -2.8688 -0.3627 C 0 0 -2.5228 -1.5572 -0.3980 C 0 0 -1.7609 -0.4934 -0.0002 N 0 0 -2.1694 0.7942 -0.5228 C 0 0 3 0 0 0 -3.6549 0.5389 -0.9222 C 0 0 2 0 0 0 -3.7935 -1.0203 -1.0246 C 0 0 2 0 0 0 -1.8007 1.9010 0.4764 C 0 0 5.5723 0.7853 -1.2994 C 0 0 6.6352 0.8461 -0.2127 C 0 0 5.2212 -2.3491 -1.9606 C 0 0 1.6776 -5.5187 1.3626 C 0 0 2.9772 -5.4249 1.6713 C 0 0 -1.4569 -5.3470 1.5998 C 0 0 2.5282 4.1565 1.8196 C 0 0 -0.5038 4.4796 2.0064 C 0 0 -0.9978 5.4253 1.4150 O 0 0 -0.4730 4.3200 3.3487 O 0 0 -2.9286 2.5344 1.2609 C 0 0 -3.4047 1.5964 2.3486 C 0 0 -4.6567 1.9400 2.7468 O 0 0 -2.7665 0.6805 2.8461 O 0 0 -4.0696 1.1805 -2.2669 C 0 0 -4.1895 2.7039 -2.2745 C 0 0 -2.8830 3.4530 -2.3229 C 0 0 -2.0855 3.0128 -3.3253 O 0 0 -2.5953 4.3894 -1.5902 O 0 0 -3.8177 -1.3279 -2.0784 H 0 0 -5.0688 -1.5071 -0.3366 C 0 0 -4.3453 0.8889 -0.1491 H 0 0 0.4888 0.6976 -0.4430 H 0 0 3.9081 2.0271 0.7080 H 0 0 3.1328 -3.9585 -1.1486 H 0 0 0.1664 -2.0752 -1.2016 H 0 0 -2.9678 -3.5911 -0.7009 H 0 0 -0.8528 -0.6422 0.4211 H 0 0 -1.6020 0.9668 -1.4476 H 0 0 5.1761 1.7897 -1.4858 H 0 0 6.0432 0.4777 -2.2401 H 0 0 7.0885 -0.1373 -0.0472 H 0 0 6.2192 1.1928 0.7387 H 0 0 7.4319 1.5386 -0.5036 H 0 0 5.5275 -3.1868 -1.3252 H 0 0 6.1329 -1.8323 -2.2745 H 0 0 4.7448 -2.7499 -2.8613 H 0 0 1.1769 -6.4347 1.6715 H 0 0 3.4719 -6.2437 2.1842 H 0 0 3.5757 -4.5499 1.4490 H 0 0 -2.4869 -4.9777 1.6224 H 0 0 -1.1087 -5.4193 2.6353 H 0 0 -1.4667 -6.3514 1.1643 H 0 0 3.1530 3.6333 2.5509 H 0 0 2.0965 5.0279 2.3210 H 0 0 3.1714 4.5312 1.0162 H 0 0 -0.9005 5.0689 3.8162 H 0 0 -3.7581 2.7950 0.6016 H 0 0 -2.6516 3.4606 1.7583 H 0 0 -4.9837 1.3539 3.4624 H 0 0 -5.0587 0.7832 -2.5324 H 0 0 -3.3882 0.8480 -3.0596 H 0 0 -4.7618 3.0436 -1.4053 H 0 0 -4.7573 3.0170 -3.1597 H 0 0 -1.2475 3.5202 -3.3742 H 0 0 -5.9499 -1.0217 -0.7696 H 0 0 -5.0549 -1.2887 0.7373 H 0 0 -5.1951 -2.5882 -0.4560 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 141 > 6.50085000000001 > 130.09306 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1860 3.3800 1.5063 C 0 0 -0.4632 2.3219 0.7195 C 0 0 0.6030 1.5911 0.2302 N 0 0 1.8266 2.0673 0.6312 C 0 0 1.5307 3.2565 1.4331 C 0 0 3.0482 1.5676 0.3963 C 0 0 3.2094 0.2537 -0.2638 C 0 0 2.3849 -0.7475 -0.1501 N 0 0 2.9680 -1.7860 -0.8378 C 0 0 4.2163 -1.3033 -1.4065 C 0 0 4.4214 -0.0241 -1.0562 C 0 0 2.4860 -3.0379 -0.9138 C 0 0 1.2771 -3.4448 -0.2859 C 0 0 0.1304 -2.7273 -0.5235 N 0 0 -0.9392 -3.2898 0.1307 C 0 0 -0.4772 -4.4155 0.8012 C 0 0 0.9268 -4.5230 0.5133 C 0 0 -2.2367 -2.7432 -0.0527 C 0 0 -2.5185 -1.4294 -0.0894 C 0 0 -1.6990 -0.3543 0.1031 N 0 0 -2.1658 0.9065 -0.4446 C 0 0 3 0 0 0 -3.6650 0.6010 -0.7800 C 0 0 2 0 0 0 -3.8913 -0.9128 -0.4505 C 0 0 2 0 0 0 -1.7777 2.0708 0.4833 C 0 0 5.5111 0.9262 -1.3996 C 0 0 6.6220 0.9223 -0.3603 C 0 0 5.1069 -2.1589 -2.2426 C 0 0 1.8725 -5.5087 0.9439 C 0 0 1.6212 -6.7884 1.2448 C 0 0 -1.3097 -5.3166 1.6468 C 0 0 2.5869 4.0903 2.0752 C 0 0 -0.4338 4.4250 2.3178 C 0 0 -0.4975 5.6028 2.0071 O 0 0 -0.8898 3.8917 3.4733 O 0 0 -2.8978 2.9296 1.0241 C 0 0 -3.5045 2.3022 2.2576 C 0 0 -4.6764 2.9171 2.5622 O 0 0 -3.0241 1.3966 2.9227 O 0 0 -4.0136 0.8689 -2.2650 C 0 0 -4.0908 2.3466 -2.6504 C 0 0 -2.7563 3.0089 -2.8678 C 0 0 -2.0584 2.4059 -3.8609 O 0 0 -2.3593 3.9908 -2.2565 O 0 0 -4.2729 -1.4501 -1.3279 H 0 0 -4.8848 -1.0886 0.6989 C 0 0 -4.3598 1.1883 -0.1748 H 0 0 0.5037 0.7937 -0.3790 H 0 0 3.9454 2.0622 0.7501 H 0 0 3.0555 -3.8113 -1.4219 H 0 0 0.0774 -1.9116 -1.1190 H 0 0 -3.0456 -3.4551 -0.1998 H 0 0 -0.7399 -0.4940 0.3916 H 0 0 -1.6290 1.0592 -1.3892 H 0 0 5.1094 1.9401 -1.5076 H 0 0 5.9374 0.6740 -2.3773 H 0 0 7.0825 -0.0681 -0.2777 H 0 0 6.2499 1.2067 0.6292 H 0 0 7.4045 1.6340 -0.6428 H 0 0 5.4387 -3.0376 -1.6794 H 0 0 6.0055 -1.6267 -2.5685 H 0 0 4.5819 -2.4985 -3.1416 H 0 0 2.9140 -5.1971 1.0044 H 0 0 2.4327 -7.4426 1.5472 H 0 0 0.6321 -7.2252 1.1847 H 0 0 -0.7723 -5.6104 2.5539 H 0 0 -1.5829 -6.2171 1.0880 H 0 0 -2.2344 -4.8253 1.9670 H 0 0 3.1946 3.4864 2.7573 H 0 0 2.1688 4.9164 2.6578 H 0 0 3.2448 4.5266 1.3162 H 0 0 -1.3041 4.5676 4.0509 H 0 0 -3.6684 3.0805 0.2646 H 0 0 -2.5709 3.9369 1.2815 H 0 0 -5.0868 2.5384 3.3687 H 0 0 -5.0059 0.4397 -2.4588 H 0 0 -3.3138 0.3319 -2.9167 H 0 0 -4.6466 2.9128 -1.8953 H 0 0 -4.6514 2.4529 -3.5875 H 0 0 -1.1943 2.8431 -4.0170 H 0 0 -5.8546 -0.6518 0.4380 H 0 0 -4.5323 -0.6077 1.6172 H 0 0 -5.0473 -2.1492 0.9194 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 142 > 6.54434000000001 > 130.13655 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6859 3.4731 1.9031 C 0 0 -0.0937 2.5528 1.0619 C 0 0 0.8703 1.7159 0.5335 N 0 0 2.1452 2.0093 0.9496 C 0 0 2.0024 3.1729 1.8264 C 0 0 3.2934 1.3854 0.6498 C 0 0 3.2792 0.1367 -0.1437 C 0 0 2.3525 -0.7760 -0.0851 N 0 0 2.7791 -1.7893 -0.9113 C 0 0 4.0527 -1.3906 -1.4904 C 0 0 4.4116 -0.1801 -1.0345 C 0 0 2.1472 -2.9609 -1.0970 C 0 0 0.9278 -3.2946 -0.4469 C 0 0 -0.1381 -2.4345 -0.5495 N 0 0 -1.2228 -2.9179 0.1422 C 0 0 -0.8662 -4.1564 0.6642 C 0 0 0.4916 -4.4025 0.2634 C 0 0 -2.4463 -2.1950 0.1440 C 0 0 -2.5581 -0.8555 0.1592 C 0 0 -1.5886 0.1069 0.2224 N 0 0 -1.9779 1.4489 -0.1758 C 0 0 3 0 0 0 -3.5204 1.2794 -0.4084 C 0 0 2 0 0 0 -3.8958 -0.1592 0.0571 C 0 0 2 0 0 0 -1.4262 2.5080 0.7961 C 0 0 5.6120 0.6570 -1.2963 C 0 0 5.3158 1.7986 -2.2578 C 0 0 4.7994 -2.2498 -2.4545 C 0 0 1.3290 -5.5330 0.5306 C 0 0 0.9349 -6.7988 0.7150 C 0 0 -1.7477 -5.0317 1.4879 C 0 0 3.1560 3.8218 2.5124 C 0 0 0.2044 4.5512 2.7637 C 0 0 0.2901 5.7400 2.5039 O 0 0 -0.3109 4.0316 3.8994 O 0 0 -2.3979 3.5579 1.2863 C 0 0 -3.1086 3.1020 2.5382 C 0 0 -4.2384 3.8313 2.7256 O 0 0 -2.7270 2.2370 3.3123 O 0 0 -3.9097 1.5408 -1.8846 C 0 0 -3.3228 0.5765 -2.9222 C 0 0 -3.7185 0.9646 -4.3265 C 0 0 -3.1745 0.0979 -5.2193 O 0 0 -4.4223 1.9114 -4.6437 O 0 0 -4.5482 -0.6523 -0.6725 H 0 0 -4.6172 -0.1535 1.4058 C 0 0 -4.1045 1.9947 0.1763 H 0 0 0.6820 1.0143 -0.1653 H 0 0 4.2499 1.7369 1.0187 H 0 0 2.5982 -3.7324 -1.7148 H 0 0 -0.1243 -1.5665 -1.0681 H 0 0 -3.3582 -2.7882 0.1272 H 0 0 -0.6289 -0.1547 0.3968 H 0 0 -1.5030 1.6737 -1.1390 H 0 0 6.4204 0.0470 -1.7144 H 0 0 6.0053 1.0578 -0.3557 H 0 0 4.5579 2.4786 -1.8557 H 0 0 4.9575 1.4207 -3.2215 H 0 0 6.2245 2.3810 -2.4414 H 0 0 5.1001 -3.1900 -1.9805 H 0 0 5.7061 -1.7653 -2.8276 H 0 0 4.1775 -2.4817 -3.3257 H 0 0 2.4029 -5.3552 0.5554 H 0 0 1.6717 -7.5747 0.8968 H 0 0 -0.1035 -7.1041 0.6736 H 0 0 -1.1890 -5.4892 2.3103 H 0 0 -2.1814 -5.8238 0.8697 H 0 0 -2.5702 -4.4653 1.9367 H 0 0 3.6768 3.1035 3.1542 H 0 0 2.8471 4.6589 3.1454 H 0 0 3.8682 4.2130 1.7783 H 0 0 -0.6354 4.7295 4.5075 H 0 0 -3.1242 3.7940 0.5018 H 0 0 -1.9116 4.5110 1.5001 H 0 0 -4.7096 3.5674 3.5444 H 0 0 -3.6197 2.5686 -2.1407 H 0 0 -5.0050 1.5119 -1.9612 H 0 0 -3.6868 -0.4408 -2.7482 H 0 0 -2.2298 0.5749 -2.8774 H 0 0 -3.4153 0.3267 -6.1422 H 0 0 -5.5304 0.4484 1.3535 H 0 0 -3.9884 0.2481 2.2050 H 0 0 -4.9063 -1.1700 1.6954 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 143 > 6.63292000000001 > 130.22513 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.0716 3.1835 2.2193 C 0 0 -0.6735 2.0501 1.4950 C 0 0 0.4304 1.3341 1.0602 N 0 0 1.6294 1.8695 1.4767 C 0 0 1.2743 3.0923 2.2015 C 0 0 2.8942 1.4488 1.3261 C 0 0 3.2858 0.1834 0.6694 C 0 0 2.4827 -0.7671 0.2940 N 0 0 3.2951 -1.7600 -0.2065 C 0 0 4.6743 -1.3151 -0.1008 C 0 0 4.7231 -0.0877 0.4370 C 0 0 2.8894 -2.9482 -0.6835 C 0 0 1.5320 -3.3577 -0.7745 C 0 0 0.5714 -2.4209 -1.0807 N 0 0 -0.6500 -3.0165 -1.2498 C 0 0 -0.4925 -4.3758 -1.0318 C 0 0 0.8897 -4.5867 -0.7095 C 0 0 -1.7443 -2.2315 -1.6768 C 0 0 -2.1442 -1.0931 -1.0875 C 0 0 -1.6621 -0.4259 0.0212 N 0 0 -2.5605 0.6189 0.4780 C 0 0 3 0 0 0 -3.2723 1.0193 -0.8572 C 0 0 2 0 0 0 -3.3716 -0.3441 -1.5980 C 0 0 2 0 0 0 -1.9882 1.7688 1.3071 C 0 0 5.8845 0.7817 0.7687 C 0 0 6.0810 1.8903 -0.2551 C 0 0 5.8266 -2.1482 -0.5556 C 0 0 1.4796 -5.8605 -0.4240 C 0 0 2.5408 -6.0998 0.3568 C 0 0 -1.5547 -5.4170 -1.1254 C 0 0 2.2807 4.0372 2.7720 C 0 0 -0.7114 4.3556 2.8111 C 0 0 -1.0567 5.3465 2.1885 O 0 0 -0.8342 4.1843 4.1463 O 0 0 -3.1232 2.5882 1.9102 C 0 0 -3.7006 1.8830 3.1132 C 0 0 -2.8917 1.9975 4.1939 O 0 0 -4.7592 1.2703 3.1180 O 0 0 -2.4938 2.0736 -1.6882 C 0 0 -3.3718 2.8242 -2.6935 C 0 0 -3.7694 2.0142 -3.8955 C 0 0 -2.7009 1.7508 -4.6865 O 0 0 -4.9094 1.6463 -4.1405 O 0 0 -3.3119 -0.2235 -2.6830 H 0 0 -4.6727 -1.0740 -1.2546 C 0 0 -4.2702 1.4170 -0.6360 H 0 0 0.3693 0.4883 0.5154 H 0 0 3.7035 2.0406 1.7394 H 0 0 3.6308 -3.6719 -1.0116 H 0 0 0.7527 -1.4353 -1.2186 H 0 0 -2.3230 -2.6196 -2.5119 H 0 0 -1.0186 -0.8989 0.6437 H 0 0 -3.2963 0.1075 1.1137 H 0 0 6.8044 0.1888 0.8220 H 0 0 5.7643 1.2127 1.7687 H 0 0 5.2102 2.5516 -0.3082 H 0 0 6.2563 1.4778 -1.2547 H 0 0 6.9491 2.5006 0.0137 H 0 0 5.8877 -3.0720 0.0293 H 0 0 6.7840 -1.6302 -0.4510 H 0 0 5.7194 -2.4113 -1.6135 H 0 0 0.9913 -6.7321 -0.8560 H 0 0 2.8834 -7.1182 0.5099 H 0 0 3.0797 -5.3140 0.8731 H 0 0 -2.5536 -4.9731 -1.1842 H 0 0 -1.5351 -6.0695 -0.2464 H 0 0 -1.4028 -6.0318 -2.0184 H 0 0 2.8830 3.5399 3.5393 H 0 0 1.8180 4.9111 3.2401 H 0 0 2.9491 4.4079 1.9878 H 0 0 -1.2518 4.9597 4.5784 H 0 0 -3.9307 2.7279 1.1826 H 0 0 -2.8674 3.6041 2.1966 H 0 0 -3.2615 1.5363 4.9766 H 0 0 -1.6372 1.6125 -2.1940 H 0 0 -2.0854 2.8414 -1.0234 H 0 0 -2.8418 3.7123 -3.0601 H 0 0 -4.2825 3.1945 -2.2084 H 0 0 -2.9536 1.2291 -5.4778 H 0 0 -5.5375 -0.4777 -1.5643 H 0 0 -4.7657 -1.2709 -0.1813 H 0 0 -4.7310 -2.0363 -1.7745 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 144 > 6.66665 > 130.25886 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7490 3.1825 2.3378 C 0 0 -0.0360 2.4023 1.3719 C 0 0 0.9213 1.6543 0.7147 N 0 0 2.1864 1.8131 1.2199 C 0 0 2.0591 2.8556 2.2409 C 0 0 3.3096 1.1608 0.8875 C 0 0 3.2549 0.0146 -0.0483 C 0 0 2.2903 -0.8588 -0.1103 N 0 0 2.6839 -1.7788 -1.0553 C 0 0 3.9768 -1.3610 -1.5751 C 0 0 4.3888 -0.2447 -0.9541 C 0 0 2.0092 -2.8916 -1.3932 C 0 0 0.7784 -3.2653 -0.7884 C 0 0 -0.2620 -2.3672 -0.8229 N 0 0 -1.3764 -2.8750 -0.1970 C 0 0 -1.0762 -4.1781 0.1759 C 0 0 0.2925 -4.4201 -0.1951 C 0 0 -2.5660 -2.0995 -0.1188 C 0 0 -2.6033 -0.7626 0.0194 C 0 0 -1.5740 0.1260 0.1609 N 0 0 -1.8914 1.5273 -0.0434 C 0 0 3 0 0 0 -3.4130 1.4596 -0.4082 C 0 0 2 0 0 0 -3.8913 0.0329 -0.0061 C 0 0 2 0 0 0 -1.3739 2.3628 1.1377 C 0 0 5.6051 0.5898 -1.1350 C 0 0 6.7222 0.1848 -0.1849 C 0 0 4.7021 -2.1174 -2.6365 C 0 0 0.9935 -5.6521 0.0148 C 0 0 2.3169 -5.8282 0.1173 C 0 0 -1.9970 -5.1412 0.8444 C 0 0 3.2268 3.4193 2.9760 C 0 0 0.2811 4.2579 3.2109 C 0 0 -0.0839 5.3566 2.8270 O 0 0 0.3034 3.8446 4.4981 O 0 0 -2.3866 3.1383 1.9452 C 0 0 -2.7538 4.4338 1.2577 C 0 0 -3.7138 5.0783 1.9705 O 0 0 -2.2756 4.8691 0.2209 O 0 0 -3.6678 1.7896 -1.9046 C 0 0 -2.9889 0.9178 -2.9666 C 0 0 -3.7104 -0.3637 -3.2957 C 0 0 -5.0060 -0.1424 -3.6234 O 0 0 -3.1834 -1.4672 -3.3227 O 0 0 -4.6021 -0.3648 -0.7376 H 0 0 -4.5628 0.0150 1.3683 C 0 0 -3.9959 2.2081 0.1361 H 0 0 0.7201 1.0306 -0.0510 H 0 0 4.2673 1.3997 1.3349 H 0 0 2.4327 -3.5900 -2.1095 H 0 0 -0.2100 -1.4534 -1.2526 H 0 0 -3.5076 -2.6396 -0.1841 H 0 0 -0.6336 -0.2021 0.3279 H 0 0 -1.3442 1.8908 -0.9231 H 0 0 5.3629 1.6487 -0.9903 H 0 0 5.9684 0.5099 -2.1660 H 0 0 7.0258 -0.8543 -0.3518 H 0 0 6.4176 0.2853 0.8618 H 0 0 7.5994 0.8206 -0.3425 H 0 0 4.9028 -3.1436 -2.3109 H 0 0 5.6663 -1.6630 -2.8830 H 0 0 4.1104 -2.1527 -3.5572 H 0 0 0.3816 -6.5447 0.1324 H 0 0 2.7183 -6.8219 0.2901 H 0 0 3.0291 -5.0146 0.0539 H 0 0 -2.9018 -4.6497 1.2149 H 0 0 -1.5063 -5.6134 1.7017 H 0 0 -2.2993 -5.9242 0.1415 H 0 0 3.7142 2.6437 3.5757 H 0 0 2.9402 4.2280 3.6548 H 0 0 3.9611 3.8302 2.2750 H 0 0 -0.0117 4.5420 5.1117 H 0 0 -2.0194 3.3678 2.9473 H 0 0 -3.2892 2.5440 2.1049 H 0 0 -3.9707 5.9264 1.5500 H 0 0 -3.3268 2.8216 -2.0645 H 0 0 -4.7522 1.8074 -2.0695 H 0 0 -1.9589 0.6727 -2.6914 H 0 0 -2.9275 1.4815 -3.9062 H 0 0 -5.4695 -0.9732 -3.8620 H 0 0 -5.4233 0.6920 1.3866 H 0 0 -3.8769 0.3118 2.1684 H 0 0 -4.9268 -0.9908 1.6065 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 145 > 6.78335000000001 > 130.37556 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4552 3.3107 1.4219 C 0 0 -0.1675 2.2822 0.5782 C 0 0 0.9076 1.5181 0.1608 N 0 0 2.1048 1.9187 0.7039 C 0 0 1.7929 3.1246 1.4743 C 0 0 3.3125 1.3409 0.6344 C 0 0 3.4766 -0.0102 0.0574 C 0 0 2.5830 -0.9550 0.1141 N 0 0 3.1957 -2.0723 -0.4021 C 0 0 4.5408 -1.6999 -0.8112 C 0 0 4.7650 -0.4036 -0.5442 C 0 0 2.6567 -3.3022 -0.4484 C 0 0 1.3433 -3.5932 0.0102 C 0 0 0.3065 -2.8241 -0.4638 N 0 0 -0.9023 -3.3024 -0.0193 C 0 0 -0.6453 -4.4085 0.7755 C 0 0 0.7824 -4.5800 0.8072 C 0 0 -2.0934 -2.7139 -0.5152 C 0 0 -2.3069 -1.3889 -0.5958 C 0 0 -1.5289 -0.3547 -0.1510 N 0 0 -1.8325 0.9455 -0.7185 C 0 0 3 0 0 0 -3.2987 0.7461 -1.2240 C 0 0 2 0 0 0 -3.4846 -0.8044 -1.3487 C 0 0 2 0 0 0 -1.4745 2.0513 0.2865 C 0 0 5.9645 0.4521 -0.7427 C 0 0 5.8063 1.3963 -1.9254 C 0 0 5.4863 -2.6704 -1.4351 C 0 0 1.4685 -5.6230 1.5105 C 0 0 2.7396 -5.6180 1.9317 C 0 0 -1.6599 -5.2688 1.4458 C 0 0 2.8217 3.9230 2.2007 C 0 0 -0.1842 4.4185 2.1260 C 0 0 -0.5928 4.3706 3.2741 O 0 0 -0.2382 5.4988 1.3148 O 0 0 -2.6099 2.8273 0.9122 C 0 0 -3.1055 2.1370 2.1626 C 0 0 -4.1188 2.8550 2.7138 O 0 0 -2.6833 1.0927 2.6360 O 0 0 -3.5696 1.3996 -2.5995 C 0 0 -3.6047 2.9274 -2.6179 C 0 0 -4.8163 3.5539 -1.9693 C 0 0 -5.9328 2.8019 -2.1063 O 0 0 -4.8091 4.6546 -1.4333 O 0 0 -3.4028 -1.1086 -2.4009 H 0 0 -4.8482 -1.2401 -0.8130 C 0 0 -4.0296 1.1136 -0.4970 H 0 0 0.8166 0.6929 -0.4123 H 0 0 4.1840 1.7867 1.1010 H 0 0 3.2461 -4.1422 -0.8053 H 0 0 0.4165 -2.0455 -1.1001 H 0 0 -2.8414 -3.3973 -0.9086 H 0 0 -0.6685 -0.5397 0.3487 H 0 0 -1.1924 1.0829 -1.6017 H 0 0 6.8545 -0.1658 -0.9042 H 0 0 6.1707 1.0286 0.1657 H 0 0 4.9562 2.0727 -1.7903 H 0 0 5.6554 0.8411 -2.8578 H 0 0 6.7065 2.0091 -2.0396 H 0 0 5.7133 -3.4875 -0.7424 H 0 0 6.4355 -2.2049 -1.7147 H 0 0 5.0541 -3.0955 -2.3472 H 0 0 0.8848 -6.5074 1.7594 H 0 0 3.1343 -6.4731 2.4718 H 0 0 3.4101 -4.7809 1.7779 H 0 0 -2.6569 -4.8187 1.4150 H 0 0 -1.4005 -5.4244 2.4979 H 0 0 -1.7132 -6.2443 0.9515 H 0 0 3.3279 3.3079 2.9521 H 0 0 2.3896 4.7824 2.7222 H 0 0 3.5726 4.3083 1.5027 H 0 0 -0.6588 6.2673 1.7560 H 0 0 -3.4446 2.9406 0.2250 H 0 0 -2.3247 3.8471 1.1660 H 0 0 -4.4615 2.4343 3.5310 H 0 0 -4.5126 1.0087 -3.0016 H 0 0 -2.7920 1.0727 -3.3030 H 0 0 -3.6010 3.2697 -3.6598 H 0 0 -2.7070 3.3310 -2.1391 H 0 0 -6.7170 3.2339 -1.7056 H 0 0 -5.6542 -0.7319 -1.3532 H 0 0 -4.9550 -1.0073 0.2524 H 0 0 -4.9980 -2.3176 -0.9365 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 146 > 6.79151000000002 > 130.38372 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.5079 2.9761 2.4729 C 0 0 -1.0601 1.8550 1.6886 C 0 0 0.0665 1.2742 1.1337 N 0 0 1.2354 1.9242 1.4579 C 0 0 0.8344 3.0240 2.3386 C 0 0 2.5065 1.6849 1.1048 C 0 0 2.9340 0.5475 0.2628 C 0 0 2.2182 -0.4928 -0.0466 N 0 0 3.0489 -1.3036 -0.7867 C 0 0 4.3386 -0.6451 -0.9064 C 0 0 4.3192 0.5274 -0.2569 C 0 0 2.7380 -2.5099 -1.2870 C 0 0 1.4695 -3.1356 -1.1535 C 0 0 0.3255 -2.3762 -1.2116 N 0 0 -0.7844 -3.1788 -1.1680 C 0 0 -0.3578 -4.4939 -1.0424 C 0 0 1.0758 -4.4631 -1.0555 C 0 0 -2.0659 -2.6077 -1.3424 C 0 0 -2.5198 -1.5102 -0.7171 C 0 0 -1.9346 -0.6915 0.2315 N 0 0 -2.8752 0.2550 0.8032 C 0 0 3 0 0 0 -3.8844 0.4307 -0.3698 C 0 0 2 0 0 0 -3.9330 -0.9945 -0.9862 C 0 0 2 0 0 0 -2.3581 1.4882 1.5388 C 0 0 5.3645 1.5764 -0.1181 C 0 0 6.1617 1.4232 1.1689 C 0 0 5.4862 -1.2394 -1.6527 C 0 0 2.0064 -5.5494 -0.9818 C 0 0 1.8249 -6.7940 -1.4398 C 0 0 -1.2474 -5.6840 -0.9319 C 0 0 1.8056 3.9617 2.9769 C 0 0 -1.1899 3.9060 3.3734 C 0 0 -1.5733 3.6320 4.4984 O 0 0 -1.2934 5.1200 2.7867 O 0 0 -3.5050 2.2016 2.2538 C 0 0 -3.8675 3.5458 1.6596 C 0 0 -4.9973 4.0183 2.2490 O 0 0 -3.2531 4.1584 0.8003 O 0 0 -3.5903 1.5217 -1.4306 C 0 0 -2.4566 1.3264 -2.4396 C 0 0 -1.0849 1.6770 -1.9358 C 0 0 -1.0249 2.9594 -1.5025 O 0 0 -0.1227 0.9229 -1.9673 O 0 0 -4.1507 -0.9538 -2.0597 H 0 0 -4.9933 -1.8708 -0.3122 C 0 0 -4.8657 0.6863 0.0533 H 0 0 0.0370 0.4966 0.4935 H 0 0 3.2952 2.3351 1.4674 H 0 0 3.4995 -3.0829 -1.8099 H 0 0 0.3058 -1.3716 -1.3279 H 0 0 -2.7384 -3.1344 -2.0163 H 0 0 -1.1205 -1.0237 0.7335 H 0 0 -3.3943 -0.3198 1.5869 H 0 0 4.9117 2.5733 -0.1608 H 0 0 6.0557 1.5380 -0.9679 H 0 0 6.6757 0.4564 1.2018 H 0 0 5.5205 1.4961 2.0532 H 0 0 6.9200 2.2097 1.2382 H 0 0 6.3806 -0.6110 -1.6098 H 0 0 5.2308 -1.3751 -2.7088 H 0 0 5.7585 -2.2128 -1.2309 H 0 0 2.9769 -5.3364 -0.5367 H 0 0 2.6164 -7.5298 -1.3382 H 0 0 0.9162 -7.1113 -1.9365 H 0 0 -0.8500 -6.4064 -0.2122 H 0 0 -1.3501 -6.1733 -1.9055 H 0 0 -2.2484 -5.4050 -0.5870 H 0 0 1.3208 4.6750 3.6499 H 0 0 2.3358 4.5417 2.2143 H 0 0 2.5418 3.4103 3.5714 H 0 0 -1.7350 5.7727 3.3706 H 0 0 -3.2823 2.3159 3.3171 H 0 0 -4.4117 1.5845 2.2173 H 0 0 -5.2525 4.8961 1.8932 H 0 0 -3.4822 2.4884 -0.9385 H 0 0 -4.5096 1.6088 -2.0276 H 0 0 -2.6360 1.9800 -3.3036 H 0 0 -2.4339 0.3117 -2.8455 H 0 0 -0.1252 3.1988 -1.1936 H 0 0 -5.9886 -1.4313 -0.4380 H 0 0 -4.8121 -1.9925 0.7609 H 0 0 -5.0145 -2.8707 -0.7593 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 147 > 6.84911 > 130.44132 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4917 3.1855 2.0767 C 0 0 -0.2587 2.2169 1.2610 C 0 0 0.7373 1.5134 0.6080 N 0 0 2.0068 1.9079 0.9603 C 0 0 1.8196 3.0262 1.8868 C 0 0 3.1976 1.4061 0.6029 C 0 0 3.3095 0.1521 -0.1700 C 0 0 2.4464 -0.8210 -0.1480 N 0 0 3.0072 -1.8272 -0.8996 C 0 0 4.2803 -1.3505 -1.4137 C 0 0 4.5224 -0.1080 -0.9688 C 0 0 2.4846 -3.0530 -1.0678 C 0 0 1.2435 -3.4487 -0.4996 C 0 0 0.1455 -2.6464 -0.6894 N 0 0 -0.9733 -3.2212 -0.1406 C 0 0 -0.5919 -4.4231 0.4402 C 0 0 0.8154 -4.5742 0.1891 C 0 0 -2.2313 -2.6054 -0.3552 C 0 0 -2.4802 -1.2950 -0.1892 C 0 0 -1.6687 -0.3021 0.3071 N 0 0 -2.1605 1.0530 0.0978 C 0 0 3 0 0 0 -3.6934 0.7707 0.0114 C 0 0 2 0 0 0 -3.7922 -0.6515 -0.6193 C 0 0 2 0 0 0 -1.6012 2.0377 1.1379 C 0 0 5.6510 0.8237 -1.2283 C 0 0 6.7515 0.6943 -0.1857 C 0 0 5.1543 -2.1751 -2.2971 C 0 0 1.6969 -5.6432 0.5515 C 0 0 1.3735 -6.9303 0.7253 C 0 0 -1.5010 -5.3572 1.1614 C 0 0 2.9495 3.7925 2.4877 C 0 0 -0.0154 4.2404 2.9517 C 0 0 -0.2298 4.1114 4.1455 O 0 0 -0.1704 5.3822 2.2452 O 0 0 -2.5971 2.8293 1.9603 C 0 0 -2.9287 4.1571 1.3165 C 0 0 -3.8298 4.8276 2.0806 O 0 0 -2.4720 4.5954 0.2716 O 0 0 -4.5671 1.8270 -0.6984 C 0 0 -4.0193 2.4775 -1.9683 C 0 0 -3.9309 1.5502 -3.1483 C 0 0 -5.1612 1.1561 -3.5581 O 0 0 -2.8879 1.2026 -3.6835 O 0 0 -3.7911 -0.5888 -1.7114 H 0 0 -5.0527 -1.3891 -0.1649 C 0 0 -4.0912 0.6638 1.0306 H 0 0 0.5595 0.7758 -0.0562 H 0 0 4.1230 1.8522 0.9497 H 0 0 3.0356 -3.8114 -1.6169 H 0 0 0.1523 -1.7754 -1.2038 H 0 0 -3.0170 -3.2532 -0.7340 H 0 0 -0.7382 -0.5152 0.6409 H 0 0 -1.7995 1.3764 -0.8861 H 0 0 5.2897 1.8578 -1.2589 H 0 0 6.0768 0.6328 -2.2202 H 0 0 7.1732 -0.3165 -0.1795 H 0 0 6.3815 0.9136 0.8210 H 0 0 7.5629 1.3954 -0.4061 H 0 0 6.0746 -1.6521 -2.5735 H 0 0 4.6318 -2.4329 -3.2242 H 0 0 5.4485 -3.1018 -1.7930 H 0 0 2.7500 -5.3926 0.6695 H 0 0 2.1418 -7.6509 0.9872 H 0 0 0.3666 -7.3078 0.5977 H 0 0 -2.4162 -4.8525 1.4880 H 0 0 -1.0189 -5.7599 2.0575 H 0 0 -1.7893 -6.1874 0.5092 H 0 0 3.5911 3.1321 3.0804 H 0 0 2.6052 4.5917 3.1509 H 0 0 3.5569 4.2585 1.7047 H 0 0 -0.4973 6.1181 2.8055 H 0 0 -2.2137 3.0093 2.9671 H 0 0 -3.5242 2.2769 2.1199 H 0 0 -4.0633 5.6961 1.6890 H 0 0 -4.7642 2.6351 0.0144 H 0 0 -5.5519 1.3944 -0.9111 H 0 0 -3.0353 2.9246 -1.8004 H 0 0 -4.6708 3.3104 -2.2618 H 0 0 -5.1131 0.5528 -4.3301 H 0 0 -5.9535 -0.8170 -0.4073 H 0 0 -5.0460 -1.5666 0.9163 H 0 0 -5.1448 -2.3599 -0.6626 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 148 > 6.99972 > 130.59193 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5094 3.3245 1.6426 C 0 0 -0.1423 2.3210 0.7885 C 0 0 0.9093 1.5258 0.3722 N 0 0 2.1247 1.9125 0.8849 C 0 0 1.8428 3.1077 1.6830 C 0 0 3.3310 1.3426 0.7518 C 0 0 3.4847 0.0283 0.0940 C 0 0 2.5922 -0.9186 0.0988 N 0 0 3.1877 -1.9893 -0.5259 C 0 0 4.5218 -1.5854 -0.9381 C 0 0 4.7622 -0.3221 -0.5543 C 0 0 2.6377 -3.2063 -0.6713 C 0 0 1.3364 -3.5272 -0.1992 C 0 0 0.2907 -2.7177 -0.5784 N 0 0 -0.9051 -3.2188 -0.1259 C 0 0 -0.6305 -4.3824 0.5762 C 0 0 0.7943 -4.5706 0.5359 C 0 0 -2.1112 -2.5909 -0.5266 C 0 0 -2.3260 -1.2636 -0.5136 C 0 0 -1.5234 -0.2513 -0.0550 N 0 0 -1.8696 1.0727 -0.5359 C 0 0 3 0 0 0 -3.3788 0.8868 -0.8931 C 0 0 2 0 0 0 -3.5707 -0.6435 -1.1279 C 0 0 2 0 0 0 -1.4512 2.1701 0.4564 C 0 0 5.9423 0.5580 -0.7572 C 0 0 6.9228 0.4768 0.4032 C 0 0 5.4505 -2.4947 -1.6695 C 0 0 1.4941 -5.6730 1.1259 C 0 0 2.7772 -5.7093 1.5071 C 0 0 -1.6285 -5.2768 1.2277 C 0 0 2.8927 3.8633 2.4251 C 0 0 -0.1050 4.4088 2.4051 C 0 0 -0.6295 4.2803 3.4985 O 0 0 0.0086 5.5684 1.7188 O 0 0 -2.5380 3.0971 0.9633 C 0 0 -3.1376 2.6733 2.2873 C 0 0 -2.9885 1.3544 2.5507 O 0 0 -3.7417 3.4392 3.0282 O 0 0 -3.7559 1.7345 -2.1257 C 0 0 -5.2480 1.7037 -2.4536 C 0 0 -5.5993 2.6711 -3.5570 C 0 0 -6.9454 2.7112 -3.7306 O 0 0 -4.8104 3.3261 -4.2213 O 0 0 -3.5837 -0.8637 -2.2029 H 0 0 -4.8620 -1.1524 -0.4818 C 0 0 -4.0124 1.1810 -0.0485 H 0 0 0.8047 0.7395 -0.2505 H 0 0 4.2178 1.7803 1.1959 H 0 0 3.2089 -4.0140 -1.1203 H 0 0 0.3855 -1.8942 -1.1580 H 0 0 -2.8878 -3.2479 -0.9101 H 0 0 -0.6351 -0.4618 0.3806 H 0 0 -1.3153 1.2474 -1.4693 H 0 0 5.6210 1.5963 -0.8978 H 0 0 6.4624 0.2842 -1.6824 H 0 0 7.3077 -0.5415 0.5250 H 0 0 6.4572 0.7783 1.3469 H 0 0 7.7758 1.1388 0.2224 H 0 0 6.4135 -2.0202 -1.8801 H 0 0 5.0170 -2.7984 -2.6281 H 0 0 5.6558 -3.3938 -1.0788 H 0 0 0.9126 -6.5738 1.3136 H 0 0 3.1829 -6.6101 1.9568 H 0 0 3.4474 -4.8641 1.4067 H 0 0 -1.3257 -5.5095 2.2538 H 0 0 -1.7178 -6.2142 0.6696 H 0 0 -2.6191 -4.8136 1.2740 H 0 0 3.3983 3.2139 3.1474 H 0 0 2.4809 4.7100 2.9825 H 0 0 3.6405 4.2620 1.7317 H 0 0 -0.3916 6.3213 2.2038 H 0 0 -3.3537 3.2040 0.2456 H 0 0 -2.1576 4.1148 1.0740 H 0 0 -3.4057 1.1015 3.4017 H 0 0 -3.1876 1.3919 -3.0006 H 0 0 -3.4481 2.7742 -1.9607 H 0 0 -5.8253 1.9783 -1.5638 H 0 0 -5.5437 0.7033 -2.7847 H 0 0 -7.2012 3.3305 -4.4469 H 0 0 -5.7353 -0.6100 -0.8544 H 0 0 -4.8369 -1.0359 0.6078 H 0 0 -5.0219 -2.2136 -0.6994 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 149 > 7.00257999999999 > 130.59479 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6915 3.6061 1.8986 C 0 0 -0.0450 2.6637 1.0342 C 0 0 0.8883 1.6778 0.7770 N 0 0 2.1425 1.9721 1.2646 C 0 0 1.9772 3.2118 2.0288 C 0 0 3.3108 1.3324 1.1017 C 0 0 3.4175 0.0836 0.3199 C 0 0 2.4537 -0.7645 0.1236 N 0 0 2.9949 -1.7841 -0.6229 C 0 0 4.3946 -1.4664 -0.8606 C 0 0 4.7133 -0.3033 -0.2714 C 0 0 2.3421 -2.8795 -1.0490 C 0 0 0.9685 -3.1755 -0.7969 C 0 0 0.1643 -2.2638 -0.1554 N 0 0 -1.1199 -2.7226 -0.0407 C 0 0 -1.1523 -4.0031 -0.5784 C 0 0 0.1649 -4.2714 -1.0873 C 0 0 -2.0989 -1.9281 0.6086 C 0 0 -2.2000 -0.5890 0.5375 C 0 0 -1.4571 0.3461 -0.1480 N 0 0 -2.0558 1.6725 -0.2486 C 0 0 3 0 0 0 -3.5107 1.3780 0.2555 C 0 0 2 0 0 0 -3.3770 0.1309 1.1635 C 0 0 2 0 0 0 -1.3065 2.7719 0.5403 C 0 0 5.9849 0.4666 -0.2509 C 0 0 6.8192 0.1588 0.9834 C 0 0 5.3010 -2.3511 -1.6488 C 0 0 0.6457 -5.4457 -1.7521 C 0 0 -0.0487 -6.2340 -2.5819 C 0 0 -2.3371 -4.9077 -0.6077 C 0 0 3.0699 3.8084 2.8520 C 0 0 0.1574 4.7060 2.7076 C 0 0 0.5439 5.8623 2.6613 O 0 0 -0.8028 4.2383 3.5382 O 0 0 -2.0856 4.0826 0.6360 C 0 0 -2.5816 4.5547 -0.7115 C 0 0 -1.5534 4.7918 -1.5637 O 0 0 -3.7575 4.7303 -0.9969 O 0 0 -4.5266 1.2038 -0.9079 C 0 0 -4.2407 0.1604 -1.9922 C 0 0 -4.7191 -1.2298 -1.6527 C 0 0 -4.0468 -2.1507 -2.3896 O 0 0 -5.6125 -1.5131 -0.8692 O 0 0 -4.2926 -0.4690 1.1355 H 0 0 -3.0897 0.4966 2.6213 C 0 0 -3.9124 2.2021 0.8529 H 0 0 0.7174 0.9024 0.1571 H 0 0 4.2242 1.7205 1.5382 H 0 0 2.8900 -3.6163 -1.6309 H 0 0 0.4803 -1.3698 0.1932 H 0 0 -2.8707 -2.4666 1.1545 H 0 0 -0.7575 0.0426 -0.8136 H 0 0 -2.0653 1.9731 -1.3026 H 0 0 5.7781 1.5415 -0.3006 H 0 0 6.5780 0.2420 -1.1448 H 0 0 7.0926 -0.9013 1.0210 H 0 0 6.2819 0.4037 1.9052 H 0 0 7.7445 0.7436 0.9679 H 0 0 5.3524 -3.3492 -1.2012 H 0 0 6.3238 -1.9655 -1.6908 H 0 0 4.9438 -2.4486 -2.6792 H 0 0 1.6890 -5.7120 -1.5936 H 0 0 0.4285 -7.0948 -3.0396 H 0 0 -1.0832 -6.0451 -2.8426 H 0 0 -2.0493 -5.9363 -0.3686 H 0 0 -2.8018 -4.8927 -1.5981 H 0 0 -3.0949 -4.6085 0.1225 H 0 0 3.4615 3.0737 3.5637 H 0 0 2.7359 4.6713 3.4347 H 0 0 3.8915 4.1450 2.2110 H 0 0 -1.1742 4.9477 4.1049 H 0 0 -1.4981 4.9226 1.0065 H 0 0 -2.9328 3.9844 1.3210 H 0 0 -1.8691 5.1097 -2.4363 H 0 0 -4.5935 2.1752 -1.4143 H 0 0 -5.5196 1.0285 -0.4750 H 0 0 -3.1787 0.1339 -2.2499 H 0 0 -4.7838 0.4472 -2.9015 H 0 0 -4.3588 -3.0621 -2.2047 H 0 0 -3.9064 1.0989 3.0331 H 0 0 -2.1614 1.0642 2.7378 H 0 0 -3.0012 -0.4071 3.2346 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 150 > 7.01587000000001 > 130.60808 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4794 3.1121 2.1688 C 0 0 -0.2421 2.1743 1.2974 C 0 0 0.7760 1.5069 0.6430 N 0 0 2.0314 1.8656 1.0633 C 0 0 1.8147 2.9452 2.0284 C 0 0 3.2163 1.3509 0.7052 C 0 0 3.2789 0.1489 -0.1567 C 0 0 2.4392 -0.8462 -0.1196 N 0 0 2.9206 -1.7702 -1.0189 C 0 0 4.1236 -1.2207 -1.6247 C 0 0 4.4022 -0.0186 -1.0969 C 0 0 2.3953 -2.9865 -1.2477 C 0 0 1.2494 -3.4774 -0.5643 C 0 0 0.0966 -2.7321 -0.5791 N 0 0 -0.8902 -3.3419 0.1589 C 0 0 -0.3870 -4.5634 0.5936 C 0 0 0.9629 -4.6556 0.1080 C 0 0 -2.1681 -2.7303 0.2872 C 0 0 -2.3870 -1.4054 0.3488 C 0 0 -1.4946 -0.3706 0.3425 N 0 0 -2.0324 0.9499 0.0597 C 0 0 3 0 0 0 -3.5510 0.6317 -0.1729 C 0 0 2 0 0 0 -3.7739 -0.8034 0.3998 C 0 0 2 0 0 0 -1.5730 1.9553 1.1279 C 0 0 5.4841 0.9574 -1.3893 C 0 0 6.6835 0.7730 -0.4719 C 0 0 4.9040 -1.9448 -2.6694 C 0 0 1.9205 -5.7072 0.2752 C 0 0 1.6629 -7.0133 0.4144 C 0 0 -1.1276 -5.5566 1.4224 C 0 0 2.9290 3.6826 2.6890 C 0 0 -0.0672 4.1467 3.0432 C 0 0 -0.1338 4.0666 4.2586 O 0 0 -0.4504 5.2114 2.3048 O 0 0 -2.6495 2.6888 1.8937 C 0 0 -3.3248 3.7781 1.0889 C 0 0 -2.4996 4.3665 0.1915 O 0 0 -4.4849 4.1287 1.2637 O 0 0 -3.9017 0.6551 -1.6815 C 0 0 -3.9095 2.0718 -2.2625 C 0 0 -4.3061 2.0775 -3.7180 C 0 0 -4.3656 3.3534 -4.1787 O 0 0 -4.5394 1.0961 -4.4071 O 0 0 -4.4759 -1.3697 -0.2240 H 0 0 -4.3062 -0.7789 1.8327 C 0 0 -4.2247 1.3401 0.3152 H 0 0 0.6254 0.8227 -0.0814 H 0 0 4.1518 1.7463 1.0835 H 0 0 2.8889 -3.6744 -1.9287 H 0 0 -0.0045 -1.8480 -1.0593 H 0 0 -3.0248 -3.3982 0.3421 H 0 0 -0.5056 -0.5483 0.4409 H 0 0 -1.5972 1.2918 -0.8879 H 0 0 5.1047 1.9816 -1.3000 H 0 0 5.8131 0.8560 -2.4299 H 0 0 7.1198 -0.2251 -0.5875 H 0 0 6.4108 0.9042 0.5801 H 0 0 7.4581 1.5083 -0.7127 H 0 0 5.2591 -2.9081 -2.2883 H 0 0 5.7845 -1.3816 -2.9928 H 0 0 4.2863 -2.1261 -3.5553 H 0 0 2.9716 -5.4237 0.2551 H 0 0 2.4811 -7.7188 0.5190 H 0 0 0.6587 -7.4190 0.4094 H 0 0 -0.4782 -5.9905 2.1890 H 0 0 -1.5187 -6.3610 0.7918 H 0 0 -1.9727 -5.0953 1.9436 H 0 0 3.5393 3.0000 3.2895 H 0 0 2.5682 4.4715 3.3556 H 0 0 3.5723 4.1579 1.9409 H 0 0 -0.8133 5.9325 2.8621 H 0 0 -2.2828 3.1411 2.8152 H 0 0 -3.4132 1.9793 2.2245 H 0 0 -2.9493 5.0842 -0.3031 H 0 0 -4.8992 0.2188 -1.8238 H 0 0 -3.2057 0.0219 -2.2467 H 0 0 -2.9181 2.5283 -2.1858 H 0 0 -4.6290 2.6884 -1.7124 H 0 0 -4.6202 3.3873 -5.1254 H 0 0 -5.2527 -0.2308 1.8835 H 0 0 -3.6021 -0.3107 2.5282 H 0 0 -4.4919 -1.7973 2.1922 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 151 > 7.02051 > 130.61272 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6421 3.4643 1.7152 C 0 0 -0.1263 2.5073 0.9049 C 0 0 0.8512 1.6922 0.3639 N 0 0 2.1241 2.0270 0.7602 C 0 0 1.9650 3.2120 1.6059 C 0 0 3.2910 1.4186 0.5041 C 0 0 3.3370 0.1067 -0.1746 C 0 0 2.4126 -0.8057 -0.0957 N 0 0 2.9195 -1.9011 -0.7539 C 0 0 4.2330 -1.5493 -1.2697 C 0 0 4.5409 -0.2874 -0.9317 C 0 0 2.3203 -3.1005 -0.8387 C 0 0 1.0431 -3.3713 -0.2760 C 0 0 0.0035 -2.5188 -0.5559 N 0 0 -1.1643 -2.9806 -0.0009 C 0 0 -0.8743 -4.1556 0.6795 C 0 0 0.5262 -4.4124 0.4813 C 0 0 -2.3759 -2.3089 -0.3024 C 0 0 -2.5410 -0.9754 -0.2648 C 0 0 -1.6773 0.0036 0.1586 N 0 0 -2.0175 1.3513 -0.2710 C 0 0 3 0 0 0 -3.5572 1.2068 -0.4832 C 0 0 2 0 0 0 -3.7828 -0.2998 -0.8224 C 0 0 2 0 0 0 -1.4662 2.4049 0.7033 C 0 0 5.7516 0.5357 -1.1915 C 0 0 5.5160 1.5734 -2.2791 C 0 0 5.0644 -2.5011 -2.0622 C 0 0 1.3271 -5.5052 0.9452 C 0 0 0.9171 -6.7546 1.1949 C 0 0 -1.8587 -4.9748 1.4403 C 0 0 3.1102 3.9199 2.2475 C 0 0 0.1529 4.5468 2.5656 C 0 0 0.1519 5.7274 2.2588 O 0 0 -0.2623 4.0418 3.7486 O 0 0 -2.4684 3.3327 1.3547 C 0 0 -2.9993 2.7376 2.6394 C 0 0 -3.9137 3.5760 3.1927 O 0 0 -2.6756 1.6690 3.1359 O 0 0 -4.2230 2.1527 -1.5118 C 0 0 -3.4367 2.5187 -2.7697 C 0 0 -3.1951 1.3613 -3.6989 C 0 0 -4.3445 0.9681 -4.3006 O 0 0 -2.1073 0.8391 -3.8956 O 0 0 -3.7970 -0.4520 -1.9062 H 0 0 -5.0983 -0.8133 -0.2346 C 0 0 -4.0647 1.3805 0.4758 H 0 0 0.6567 0.9200 -0.2550 H 0 0 4.2298 1.8173 0.8718 H 0 0 2.8319 -3.9338 -1.3122 H 0 0 0.0787 -1.6922 -1.1339 H 0 0 -3.1934 -2.9350 -0.6501 H 0 0 -0.7714 -0.2414 0.5364 H 0 0 -1.5290 1.5093 -1.2385 H 0 0 6.5912 -0.1009 -1.4912 H 0 0 6.0763 1.0317 -0.2703 H 0 0 4.7268 2.2789 -1.9999 H 0 0 5.2294 1.0979 -3.2234 H 0 0 6.4312 2.1478 -2.4555 H 0 0 5.3369 -3.3716 -1.4564 H 0 0 5.9925 -2.0456 -2.4190 H 0 0 4.5171 -2.8482 -2.9451 H 0 0 2.3902 -5.3124 1.0802 H 0 0 1.6297 -7.5016 1.5303 H 0 0 -0.1080 -7.0766 1.0595 H 0 0 -1.4238 -5.3432 2.3746 H 0 0 -2.1877 -5.8289 0.8403 H 0 0 -2.7448 -4.3894 1.7072 H 0 0 3.6646 3.2416 2.9046 H 0 0 2.7871 4.7697 2.8561 H 0 0 3.7964 4.3065 1.4866 H 0 0 -0.5877 4.7432 4.3525 H 0 0 -3.3046 3.5433 0.6888 H 0 0 -2.0419 4.3120 1.5722 H 0 0 -4.2756 3.2172 4.0309 H 0 0 -4.4626 3.0960 -1.0082 H 0 0 -5.1946 1.7344 -1.8031 H 0 0 -2.4773 2.9846 -2.5229 H 0 0 -3.9876 3.2804 -3.3364 H 0 0 -4.1984 0.2125 -4.9088 H 0 0 -5.9441 -0.2152 -0.5885 H 0 0 -5.0909 -0.7739 0.8605 H 0 0 -5.2863 -1.8508 -0.5297 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 152 > 7.04625000000001 > 130.63846 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.1278 3.4140 1.5744 C 0 0 -0.5184 2.3476 0.7962 C 0 0 0.5505 1.6359 0.2824 N 0 0 1.7729 2.1241 0.6779 C 0 0 1.4718 3.3141 1.4772 C 0 0 3.0033 1.6370 0.4631 C 0 0 3.2088 0.3041 -0.1422 C 0 0 2.3813 -0.6961 -0.0504 N 0 0 3.0264 -1.7627 -0.6319 C 0 0 4.3121 -1.2969 -1.1250 C 0 0 4.4797 0.0007 -0.8269 C 0 0 2.5638 -3.0234 -0.6725 C 0 0 1.3034 -3.4063 -0.1385 C 0 0 0.1893 -2.6900 -0.5000 N 0 0 -0.9423 -3.2499 0.0392 C 0 0 -0.5545 -4.3505 0.7908 C 0 0 0.8732 -4.4589 0.6567 C 0 0 -2.2039 -2.7258 -0.3389 C 0 0 -2.5128 -1.4176 -0.3365 C 0 0 -1.7802 -0.3473 0.1147 N 0 0 -2.2461 0.9478 -0.3538 C 0 0 3 0 0 0 -3.7520 0.6380 -0.6074 C 0 0 2 0 0 0 -3.7873 -0.8803 -0.9704 C 0 0 2 0 0 0 -1.8354 2.0742 0.6048 C 0 0 5.5880 0.9423 -1.1330 C 0 0 6.6252 0.9862 -0.0208 C 0 0 5.2714 -2.1844 -1.8436 C 0 0 1.7702 -5.4293 1.2089 C 0 0 1.4890 -6.6986 1.5271 C 0 0 -1.4743 -5.2344 1.5598 C 0 0 2.5217 4.1760 2.0927 C 0 0 -0.4921 4.4692 2.3751 C 0 0 -0.6477 5.6160 1.9843 O 0 0 -0.8388 4.0190 3.6043 O 0 0 -2.9464 2.8647 1.2604 C 0 0 -3.3722 2.2146 2.5576 C 0 0 -4.4024 2.9100 3.1058 O 0 0 -2.8831 1.2182 3.0684 O 0 0 -4.4761 1.5099 -1.6594 C 0 0 -3.7653 1.7097 -3.0007 C 0 0 -2.8071 2.8758 -3.0207 C 0 0 -3.4170 4.0339 -2.6709 O 0 0 -1.6336 2.8031 -3.3581 O 0 0 -3.7119 -1.0114 -2.0567 H 0 0 -5.0708 -1.5473 -0.4744 C 0 0 -4.3049 0.7468 0.3360 H 0 0 0.4501 0.8175 -0.2986 H 0 0 3.8856 2.1534 0.8246 H 0 0 3.1800 -3.8171 -1.0857 H 0 0 0.1970 -1.8893 -1.1181 H 0 0 -2.9266 -3.4442 -0.7162 H 0 0 -0.8688 -0.4874 0.5312 H 0 0 -1.7518 1.1301 -1.3135 H 0 0 5.1924 1.9488 -1.3098 H 0 0 6.0811 0.6526 -2.0681 H 0 0 7.4219 1.6920 -0.2768 H 0 0 7.0835 0.0030 0.1314 H 0 0 6.1852 1.3058 0.9293 H 0 0 6.1883 -1.6591 -2.1269 H 0 0 4.8204 -2.5763 -2.7613 H 0 0 5.5652 -3.0286 -1.2109 H 0 0 2.8015 -5.1142 1.3598 H 0 0 0.5098 -7.1389 1.3865 H 0 0 2.2665 -7.3414 1.9278 H 0 0 -2.4332 -4.7424 1.7536 H 0 0 -1.0450 -5.4959 2.5319 H 0 0 -1.6751 -6.1536 1.0007 H 0 0 2.0969 5.0071 2.6635 H 0 0 3.1452 3.5946 2.7799 H 0 0 3.1650 4.6079 1.3189 H 0 0 -0.6471 3.0726 3.7809 H 0 0 -3.8151 2.9501 0.6087 H 0 0 -2.6561 3.8952 1.4636 H 0 0 -4.6993 2.5129 3.9522 H 0 0 -4.7169 2.4830 -1.2216 H 0 0 -5.4480 1.0442 -1.8667 H 0 0 -4.5085 1.9071 -3.7832 H 0 0 -3.2252 0.8082 -3.3064 H 0 0 -2.8009 4.7964 -2.7051 H 0 0 -5.9552 -1.0472 -0.8816 H 0 0 -5.1404 -1.5198 0.6189 H 0 0 -5.1184 -2.5959 -0.7856 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 153 > 7.10894000000002 > 130.70115 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4352 2.9172 2.5342 C 0 0 -1.0119 1.7956 1.7703 C 0 0 0.0910 1.2510 1.1329 N 0 0 1.2650 1.9198 1.4006 C 0 0 0.8908 3.0111 2.3038 C 0 0 2.5267 1.6953 1.0052 C 0 0 2.9524 0.5413 0.1857 C 0 0 2.2342 -0.5031 -0.1027 N 0 0 3.0677 -1.3379 -0.8133 C 0 0 4.3586 -0.6848 -0.9473 C 0 0 4.3401 0.5037 -0.3277 C 0 0 2.7567 -2.5606 -1.2732 C 0 0 1.4840 -3.1764 -1.1276 C 0 0 0.3484 -2.4049 -1.1769 N 0 0 -0.7698 -3.1941 -1.1295 C 0 0 -0.3591 -4.5138 -1.0063 C 0 0 1.0758 -4.4996 -1.0232 C 0 0 -2.0368 -2.5968 -1.3136 C 0 0 -2.4838 -1.5171 -0.6536 C 0 0 -1.9193 -0.7640 0.3595 N 0 0 -2.8494 0.2030 0.9184 C 0 0 3 0 0 0 -3.7765 0.4715 -0.3028 C 0 0 2 0 0 0 -3.8539 -0.9252 -0.9787 C 0 0 2 0 0 0 -2.3092 1.4039 1.6930 C 0 0 5.3884 1.5527 -0.2120 C 0 0 6.1787 1.4333 1.0833 C 0 0 5.5060 -1.3001 -1.6764 C 0 0 1.9967 -5.5946 -0.9541 C 0 0 1.7962 -6.8433 -1.3927 C 0 0 -1.2642 -5.6926 -0.9000 C 0 0 1.8685 3.9859 2.8733 C 0 0 -1.0661 3.8192 3.4957 C 0 0 -1.4714 4.9413 3.2445 O 0 0 -1.0759 3.2368 4.7172 O 0 0 -3.4325 2.0695 2.4881 C 0 0 -4.1967 3.1100 1.7046 C 0 0 -3.3988 4.1131 1.2694 O 0 0 -5.4032 3.0716 1.5029 O 0 0 -3.3178 1.5726 -1.2935 C 0 0 -2.0057 1.3521 -2.0498 C 0 0 -1.6710 2.5259 -2.9390 C 0 0 -0.4778 2.3177 -3.5533 O 0 0 -2.3537 3.5253 -3.1053 O 0 0 -4.0015 -0.8275 -2.0610 H 0 0 -4.9907 -1.7759 -0.4048 C 0 0 -4.7703 0.7685 0.0561 H 0 0 0.0420 0.4610 0.5087 H 0 0 3.3167 2.3598 1.3376 H 0 0 3.5187 -3.1517 -1.7745 H 0 0 0.3384 -1.4004 -1.2957 H 0 0 -2.6905 -3.0689 -2.0436 H 0 0 -1.1222 -1.1232 0.8698 H 0 0 -3.4303 -0.3743 1.6534 H 0 0 4.9392 2.5493 -0.2846 H 0 0 6.0843 1.4882 -1.0564 H 0 0 6.6958 0.4691 1.1428 H 0 0 5.5324 1.5262 1.9623 H 0 0 6.9346 2.2239 1.1366 H 0 0 6.4048 -0.6781 -1.6376 H 0 0 5.2555 -1.4506 -2.7318 H 0 0 5.7682 -2.2689 -1.2378 H 0 0 2.9777 -5.3861 -0.5300 H 0 0 2.5841 -7.5840 -1.2971 H 0 0 0.8759 -7.1595 -1.8686 H 0 0 -0.8821 -6.4175 -0.1744 H 0 0 -1.3647 -6.1833 -1.8733 H 0 0 -2.2648 -5.3994 -0.5654 H 0 0 2.6411 3.4669 3.4503 H 0 0 1.3965 4.7101 3.5440 H 0 0 2.3526 4.5555 2.0729 H 0 0 -1.4718 3.8212 5.3984 H 0 0 -3.1087 2.5125 3.4281 H 0 0 -4.1575 1.3089 2.8074 H 0 0 -3.9015 4.7891 0.7669 H 0 0 -3.2609 2.5306 -0.7700 H 0 0 -4.1189 1.7006 -2.0349 H 0 0 -2.0769 0.4686 -2.6916 H 0 0 -1.1763 1.2291 -1.3507 H 0 0 -0.2363 3.0647 -4.1412 H 0 0 -5.9560 -1.2855 -0.5689 H 0 0 -4.8790 -1.9477 0.6709 H 0 0 -5.0294 -2.7554 -0.8938 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 154 > 7.14412000000002 > 130.73633 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2901 3.4282 1.5826 C 0 0 -0.4190 2.3905 0.8205 C 0 0 0.6060 1.6506 0.2599 N 0 0 1.8573 2.0946 0.6143 C 0 0 1.6256 3.2852 1.4351 C 0 0 3.0617 1.5702 0.3476 C 0 0 3.1972 0.2419 -0.2863 C 0 0 2.3457 -0.7353 -0.1683 N 0 0 2.9287 -1.8095 -0.7995 C 0 0 4.2017 -1.3722 -1.3487 C 0 0 4.4226 -0.0856 -1.0382 C 0 0 2.4257 -3.0545 -0.8389 C 0 0 1.1803 -3.4079 -0.2517 C 0 0 0.0732 -2.6534 -0.5513 N 0 0 -1.0492 -3.1875 0.0318 C 0 0 -0.6610 -4.3113 0.7482 C 0 0 0.7554 -4.4593 0.5480 C 0 0 -2.3103 -2.6202 -0.2809 C 0 0 -2.5789 -1.3036 -0.2490 C 0 0 -1.7944 -0.2616 0.1802 N 0 0 -2.2299 1.0505 -0.2695 C 0 0 3 0 0 0 -3.7527 0.7965 -0.4750 C 0 0 2 0 0 0 -3.8608 -0.7214 -0.8251 C 0 0 2 0 0 0 -1.7499 2.1586 0.6785 C 0 0 5.5407 0.8302 -1.3851 C 0 0 6.6334 0.8234 -0.3269 C 0 0 5.0966 -2.2740 -2.1297 C 0 0 1.6481 -5.4633 1.0446 C 0 0 1.3449 -6.7256 1.3695 C 0 0 -1.5716 -5.1807 1.5440 C 0 0 2.7258 4.1058 2.0188 C 0 0 -0.2650 4.4944 2.4152 C 0 0 -0.4032 5.6482 2.0385 O 0 0 -0.5735 4.0449 3.6547 O 0 0 -2.8100 2.9778 1.3815 C 0 0 -3.2052 2.3320 2.6905 C 0 0 -4.1897 3.0566 3.2832 O 0 0 -2.7291 1.3164 3.1752 O 0 0 -4.4731 1.6940 -1.5076 C 0 0 -3.8215 1.8313 -2.8868 C 0 0 -2.7507 2.8913 -2.9732 C 0 0 -3.1795 4.0856 -2.5007 O 0 0 -1.6426 2.7147 -3.4609 O 0 0 -3.8440 -0.8642 -1.9120 H 0 0 -5.1426 -1.3359 -0.2612 C 0 0 -4.2715 0.9325 0.4842 H 0 0 0.4573 0.8411 -0.3232 H 0 0 3.9744 2.0511 0.6808 H 0 0 2.9957 -3.8596 -1.2946 H 0 0 0.0772 -1.8443 -1.1584 H 0 0 -3.0707 -3.3107 -0.6353 H 0 0 -0.8699 -0.4354 0.5527 H 0 0 -1.7600 1.2183 -1.2436 H 0 0 5.1660 1.8508 -1.5235 H 0 0 5.9764 0.5444 -2.3494 H 0 0 7.4395 1.5061 -0.6139 H 0 0 7.0650 -0.1766 -0.2110 H 0 0 6.2530 1.1439 0.6483 H 0 0 6.0139 -1.7706 -2.4492 H 0 0 4.5889 -2.6351 -3.0301 H 0 0 5.3951 -3.1387 -1.5277 H 0 0 2.6957 -5.1827 1.1423 H 0 0 0.3466 -7.1353 1.2801 H 0 0 2.1231 -7.3951 1.7229 H 0 0 -2.5102 -4.6685 1.7801 H 0 0 -1.1113 -5.4626 2.4960 H 0 0 -1.8157 -6.0887 0.9839 H 0 0 2.3497 4.9439 2.6132 H 0 0 3.3551 3.4971 2.6766 H 0 0 3.3536 4.5256 1.2255 H 0 0 -0.4022 3.0921 3.8167 H 0 0 -3.7000 3.0950 0.7640 H 0 0 -2.4797 3.9973 1.5796 H 0 0 -4.4661 2.6634 4.1383 H 0 0 -4.6342 2.6868 -1.0777 H 0 0 -5.4798 1.2834 -1.6585 H 0 0 -4.5857 2.1053 -3.6245 H 0 0 -3.3937 0.8805 -3.2187 H 0 0 -2.4889 4.7780 -2.5773 H 0 0 -6.0258 -0.8045 -0.6300 H 0 0 -5.1575 -1.2972 0.8339 H 0 0 -5.2446 -2.3844 -0.5599 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 155 > 7.14654000000002 > 130.73875 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3445 2.7987 2.7871 C 0 0 -0.8728 1.7864 1.8558 C 0 0 0.2733 1.1867 1.3586 N 0 0 1.4356 1.7079 1.8836 C 0 0 1.0043 2.7743 2.7921 C 0 0 2.7227 1.3766 1.7031 C 0 0 3.1886 0.2322 0.8915 C 0 0 2.4433 -0.7159 0.4069 N 0 0 3.3141 -1.6014 -0.1881 C 0 0 4.6636 -1.0857 -0.0327 C 0 0 4.6386 0.0784 0.6327 C 0 0 2.9785 -2.7618 -0.7753 C 0 0 1.6435 -3.2282 -0.9175 C 0 0 0.6390 -2.3240 -1.1613 N 0 0 -0.5500 -2.9705 -1.3656 C 0 0 -0.3287 -4.3328 -1.2250 C 0 0 1.0729 -4.4935 -0.9567 C 0 0 -1.6753 -2.2105 -1.7537 C 0 0 -2.1361 -1.1382 -1.0910 C 0 0 -1.7211 -0.5462 0.0865 N 0 0 -2.6572 0.4594 0.5589 C 0 0 3 0 0 0 -3.2652 0.9565 -0.7907 C 0 0 2 0 0 0 -3.3465 -0.3650 -1.6088 C 0 0 2 0 0 0 -2.1662 1.5201 1.5430 C 0 0 5.7439 0.9815 1.0541 C 0 0 5.8432 2.2170 0.1714 C 0 0 5.8619 -1.7915 -0.5744 C 0 0 1.8265 -5.6939 -0.7505 C 0 0 1.5695 -6.9035 -1.2627 C 0 0 -1.3686 -5.3925 -1.3473 C 0 0 1.9480 3.6243 3.5776 C 0 0 -1.0592 3.7401 3.6467 C 0 0 -1.3695 4.8773 3.3352 O 0 0 -1.2808 3.1683 4.8527 O 0 0 -3.3530 2.2162 2.2056 C 0 0 -3.9375 3.3354 1.3761 C 0 0 -3.0103 4.2555 1.0232 O 0 0 -5.1223 3.4252 1.0825 O 0 0 -2.3856 2.0100 -1.5178 C 0 0 -3.1852 2.9040 -2.4677 C 0 0 -3.5896 2.2039 -3.7355 C 0 0 -4.9282 1.9957 -3.7747 O 0 0 -2.8161 1.8490 -4.6135 O 0 0 -3.2479 -0.1808 -2.6827 H 0 0 -4.6591 -1.1114 -1.3603 C 0 0 -4.2641 1.3733 -0.6185 H 0 0 0.2641 0.4489 0.6716 H 0 0 3.4940 1.9350 2.2222 H 0 0 3.7587 -3.4149 -1.1575 H 0 0 0.7691 -1.3233 -1.2322 H 0 0 -2.2042 -2.5452 -2.6431 H 0 0 -1.0865 -1.0401 0.7017 H 0 0 -3.4332 -0.1081 1.0929 H 0 0 6.7035 0.4537 1.0237 H 0 0 5.6142 1.2791 2.1003 H 0 0 4.9286 2.8172 0.2110 H 0 0 6.0247 1.9421 -0.8732 H 0 0 6.6736 2.8494 0.5018 H 0 0 5.9859 -2.7662 -0.0908 H 0 0 6.7856 -1.2278 -0.4172 H 0 0 5.7626 -1.9474 -1.6540 H 0 0 2.7220 -5.6126 -0.1367 H 0 0 2.2292 -7.7364 -1.0411 H 0 0 0.7300 -7.0997 -1.9181 H 0 0 -2.3755 -4.9823 -1.2175 H 0 0 -1.2349 -6.1634 -0.5821 H 0 0 -1.3211 -5.8605 -2.3355 H 0 0 2.5518 3.0083 4.2523 H 0 0 1.4306 4.3666 4.1927 H 0 0 2.6196 4.1723 2.9083 H 0 0 -1.7446 3.7770 5.4665 H 0 0 -3.1437 2.5986 3.2029 H 0 0 -4.1535 1.4840 2.3758 H 0 0 -3.4004 4.9857 0.4972 H 0 0 -1.5646 1.5251 -2.0602 H 0 0 -1.9139 2.6766 -0.7909 H 0 0 -2.5771 3.7668 -2.7655 H 0 0 -4.0679 3.3169 -1.9661 H 0 0 -5.2012 1.5284 -4.5928 H 0 0 -5.5119 -0.4938 -1.6612 H 0 0 -4.7928 -1.3808 -0.3075 H 0 0 -4.6975 -2.0367 -1.9455 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 156 > 7.17964000000001 > 130.77185 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3542 2.7451 2.8203 C 0 0 -0.8789 1.7370 1.8825 C 0 0 0.2697 1.1626 1.3617 N 0 0 1.4306 1.6958 1.8776 C 0 0 0.9947 2.7426 2.8064 C 0 0 2.7204 1.3885 1.6744 C 0 0 3.1931 0.2635 0.8399 C 0 0 2.4568 -0.6909 0.3540 N 0 0 3.3330 -1.5528 -0.2671 C 0 0 4.6756 -1.0153 -0.1265 C 0 0 4.6412 0.1385 0.5561 C 0 0 3.0077 -2.7110 -0.8644 C 0 0 1.6786 -3.1980 -0.9898 C 0 0 0.6566 -2.3080 -1.2127 N 0 0 -0.5254 -2.9718 -1.4021 C 0 0 -0.2808 -4.3312 -1.2734 C 0 0 1.1272 -4.4717 -1.0285 C 0 0 -1.6683 -2.2264 -1.7665 C 0 0 -2.1366 -1.1693 -1.0849 C 0 0 -1.7139 -0.5849 0.0937 N 0 0 -2.6597 0.3986 0.5925 C 0 0 3 0 0 0 -3.2958 0.9029 -0.7414 C 0 0 2 0 0 0 -3.3663 -0.4092 -1.5761 C 0 0 2 0 0 0 -2.1721 1.4542 1.5835 C 0 0 5.7375 1.0547 0.9726 C 0 0 5.8017 2.3040 0.1063 C 0 0 5.8769 -1.6917 -0.6984 C 0 0 1.9026 -5.6615 -0.8417 C 0 0 1.6564 -6.8717 -1.3579 C 0 0 -1.3060 -5.4061 -1.3852 C 0 0 1.9353 3.5974 3.5903 C 0 0 -1.0723 3.6628 3.7024 C 0 0 -1.4053 4.7990 3.4111 O 0 0 -1.2685 3.0709 4.9031 O 0 0 -3.3605 2.1232 2.2708 C 0 0 -3.9716 3.2456 1.4652 C 0 0 -3.0611 4.1803 1.1074 O 0 0 -5.1623 3.3257 1.1935 O 0 0 -2.4451 1.9792 -1.4690 C 0 0 -3.2770 2.8853 -2.3791 C 0 0 -3.7989 2.1954 -3.6086 C 0 0 -2.8024 1.9533 -4.4950 O 0 0 -4.9681 1.8891 -3.7924 O 0 0 -3.2845 -0.2087 -2.6487 H 0 0 -4.6632 -1.1802 -1.3207 C 0 0 -4.2988 1.3004 -0.5489 H 0 0 0.2630 0.4341 0.6647 H 0 0 3.4897 1.9527 2.1901 H 0 0 3.7922 -3.3458 -1.2680 H 0 0 0.7700 -1.3050 -1.2785 H 0 0 -2.2042 -2.5600 -2.6520 H 0 0 -1.0631 -1.0766 0.6936 H 0 0 -3.4183 -0.1889 1.1300 H 0 0 6.7053 0.5442 0.9195 H 0 0 5.6196 1.3352 2.0250 H 0 0 4.8779 2.8879 0.1689 H 0 0 5.9712 2.0470 -0.9450 H 0 0 6.6263 2.9460 0.4327 H 0 0 6.7931 -1.1143 -0.5474 H 0 0 5.7624 -1.8327 -1.7785 H 0 0 6.0258 -2.6714 -0.2325 H 0 0 2.8062 -5.5701 -0.2412 H 0 0 2.3318 -7.6960 -1.1521 H 0 0 0.8098 -7.0764 -2.0015 H 0 0 -1.1478 -6.1794 -0.6271 H 0 0 -1.2673 -5.8675 -2.3768 H 0 0 -2.3169 -5.0122 -1.2365 H 0 0 2.5579 2.9826 4.2487 H 0 0 1.4145 4.3233 4.2220 H 0 0 2.5890 4.1647 2.9193 H 0 0 -1.7342 3.6632 5.5312 H 0 0 -3.1440 2.4943 3.2708 H 0 0 -4.1482 1.3770 2.4402 H 0 0 -3.4689 4.9125 0.5978 H 0 0 -1.6347 1.5125 -2.0423 H 0 0 -1.9588 2.6353 -0.7422 H 0 0 -2.6744 3.7407 -2.7082 H 0 0 -4.1277 3.3081 -1.8321 H 0 0 -3.1327 1.5012 -5.3004 H 0 0 -5.5297 -0.5728 -1.6029 H 0 0 -4.7788 -1.4650 -0.2698 H 0 0 -4.6940 -2.0987 -1.9168 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 157 > 7.1849 > 130.77711 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6083 3.4341 1.4647 C 0 0 -0.0174 2.4067 0.6208 C 0 0 1.0428 1.5854 0.2811 N 0 0 2.2345 1.9670 0.8485 C 0 0 1.9349 3.2018 1.5766 C 0 0 3.4316 1.3644 0.8145 C 0 0 3.5972 0.0196 0.2229 C 0 0 2.6808 -0.9044 0.1972 N 0 0 3.2978 -2.0205 -0.3174 C 0 0 4.6741 -1.6707 -0.6314 C 0 0 4.9114 -0.3893 -0.3106 C 0 0 2.7339 -3.2334 -0.4429 C 0 0 1.3857 -3.5065 -0.0847 C 0 0 0.3935 -2.6953 -0.5778 N 0 0 -0.8423 -3.1553 -0.1947 C 0 0 -0.6506 -4.2894 0.5828 C 0 0 0.7673 -4.5218 0.6307 C 0 0 -1.9986 -2.5187 -0.7119 C 0 0 -2.1916 -1.1883 -0.7305 C 0 0 -1.4177 -0.1879 -0.2021 N 0 0 -1.6697 1.1279 -0.7533 C 0 0 3 0 0 0 -3.1378 0.9812 -1.2653 C 0 0 2 0 0 0 -3.3534 -0.5505 -1.4777 C 0 0 2 0 0 0 -1.3120 2.2406 0.2439 C 0 0 6.1407 0.4409 -0.4143 C 0 0 6.0747 1.4192 -1.5779 C 0 0 5.6314 -2.6434 -1.2337 C 0 0 1.4986 -5.5694 1.2781 C 0 0 1.0705 -6.8110 1.5366 C 0 0 -1.7341 -5.0915 1.2167 C 0 0 2.9641 3.9884 2.3154 C 0 0 -0.0059 4.5944 2.1032 C 0 0 -0.0614 5.7099 1.6128 O 0 0 -0.4773 4.2462 3.3211 O 0 0 -2.4412 3.1375 0.7057 C 0 0 -3.2665 2.5006 1.8013 C 0 0 -2.5038 1.8969 2.7438 O 0 0 -4.4874 2.5656 1.8627 O 0 0 -3.3437 1.8101 -2.5517 C 0 0 -4.7865 1.8862 -3.0418 C 0 0 -5.6815 2.6290 -2.0850 C 0 0 -5.3918 3.9531 -2.0689 O 0 0 -6.5601 2.1147 -1.4083 O 0 0 -3.2737 -0.8013 -2.5431 H 0 0 -4.7105 -1.0118 -0.9405 C 0 0 -3.8456 1.3171 -0.5028 H 0 0 0.9511 0.7641 -0.2971 H 0 0 4.2979 1.8019 1.2977 H 0 0 3.3261 -4.0766 -0.7879 H 0 0 0.5497 -1.8956 -1.1773 H 0 0 -2.7422 -3.1691 -1.1651 H 0 0 -0.5749 -0.4121 0.3109 H 0 0 -1.0179 1.2526 -1.6303 H 0 0 7.0235 -0.1952 -0.5416 H 0 0 6.3080 0.9872 0.5204 H 0 0 5.2433 2.1227 -1.4673 H 0 0 5.9508 0.8924 -2.5301 H 0 0 7.0004 2.0011 -1.6330 H 0 0 5.8116 -3.4802 -0.5507 H 0 0 6.6002 -2.1890 -1.4591 H 0 0 5.2365 -3.0402 -2.1750 H 0 0 2.5247 -5.3462 1.5662 H 0 0 1.7311 -7.5209 2.0240 H 0 0 0.0838 -7.1632 1.2635 H 0 0 -1.4553 -5.3944 2.2306 H 0 0 -1.9424 -5.9867 0.6227 H 0 0 -2.6627 -4.5170 1.2969 H 0 0 3.4225 3.3807 3.1025 H 0 0 2.5438 4.8778 2.7942 H 0 0 3.7510 4.3269 1.6332 H 0 0 -0.8917 5.0050 3.7844 H 0 0 -3.0984 3.3834 -0.1334 H 0 0 -2.1121 4.1081 1.0711 H 0 0 -3.0483 1.5096 3.4619 H 0 0 -2.7287 1.3864 -3.3562 H 0 0 -2.9696 2.8283 -2.3897 H 0 0 -5.2027 0.8899 -3.2178 H 0 0 -4.8287 2.4037 -4.0079 H 0 0 -5.9700 4.4455 -1.4480 H 0 0 -5.5331 -0.4861 -1.4314 H 0 0 -4.7957 -0.8349 0.1377 H 0 0 -4.8630 -2.0821 -1.1149 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 158 > 7.2604 > 130.85261 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2212 2.7839 2.7950 C 0 0 -0.8226 1.7523 1.9308 C 0 0 0.2747 1.2010 1.2884 N 0 0 1.4717 1.7731 1.6613 C 0 0 1.1167 2.8179 2.6256 C 0 0 2.7380 1.5004 1.3129 C 0 0 3.1448 0.3782 0.4416 C 0 0 2.3948 -0.6175 0.0752 N 0 0 3.2157 -1.4492 -0.6539 C 0 0 4.5362 -0.8478 -0.7102 C 0 0 4.5455 0.3075 -0.0293 C 0 0 2.8603 -2.6261 -1.1949 C 0 0 1.5493 -3.1685 -1.1260 C 0 0 0.4780 -2.3116 -1.2241 N 0 0 -0.6978 -3.0090 -1.2897 C 0 0 -0.3969 -4.3572 -1.1924 C 0 0 1.0311 -4.4549 -1.0713 C 0 0 -1.8874 -2.2939 -1.5461 C 0 0 -2.3082 -1.2363 -0.8345 C 0 0 -1.7961 -0.6342 0.2995 N 0 0 -2.6990 0.3631 0.8497 C 0 0 3 0 0 0 -3.4255 0.8452 -0.4458 C 0 0 2 0 0 0 -3.5738 -0.4847 -1.2368 C 0 0 2 0 0 0 -2.1334 1.4353 1.7788 C 0 0 5.6303 1.3037 0.1778 C 0 0 6.3687 1.0811 1.4899 C 0 0 5.6795 -1.4751 -1.4349 C 0 0 1.7634 -5.6824 -0.9734 C 0 0 2.9587 -5.8662 -0.3982 C 0 0 -1.3686 -5.4856 -1.2331 C 0 0 2.1170 3.7080 3.2878 C 0 0 -0.8567 3.6920 3.7474 C 0 0 -1.2415 4.8202 3.4912 O 0 0 -0.9090 3.1034 4.9644 O 0 0 -3.2561 2.0819 2.5879 C 0 0 -3.9918 3.1661 1.8356 C 0 0 -3.1648 4.1564 1.4268 O 0 0 -5.2001 3.1710 1.6409 O 0 0 -2.6110 1.9044 -1.2376 C 0 0 -3.4195 2.6133 -2.3274 C 0 0 -3.4516 1.8852 -3.6442 C 0 0 -2.2099 1.7643 -4.1740 O 0 0 -4.4683 1.4783 -4.1885 O 0 0 -3.5883 -0.3147 -2.3159 H 0 0 -4.8442 -1.2453 -0.8494 C 0 0 -4.4070 1.2625 -0.1955 H 0 0 0.2080 0.4628 0.6050 H 0 0 3.5456 2.0924 1.7296 H 0 0 3.6038 -3.2256 -1.7130 H 0 0 0.5531 -1.3070 -1.3150 H 0 0 -2.4917 -2.6408 -2.3810 H 0 0 -1.0869 -1.1040 0.8484 H 0 0 -3.4169 -0.2111 1.4521 H 0 0 5.2241 2.3208 0.1460 H 0 0 6.3522 1.2551 -0.6453 H 0 0 6.8370 0.0911 1.5157 H 0 0 5.6983 1.1610 2.3517 H 0 0 7.1586 1.8296 1.6089 H 0 0 5.8897 -2.4737 -1.0371 H 0 0 6.6008 -0.8932 -1.3403 H 0 0 5.4555 -1.5645 -2.5030 H 0 0 1.2829 -6.5704 -1.3805 H 0 0 3.4022 -6.8569 -0.3753 H 0 0 3.5141 -5.0644 0.0745 H 0 0 -2.3997 -5.1347 -1.1245 H 0 0 -1.1727 -6.1909 -0.4192 H 0 0 -1.2889 -6.0202 -2.1852 H 0 0 2.8322 3.1181 3.8707 H 0 0 1.6536 4.4241 3.9733 H 0 0 2.6688 4.2881 2.5403 H 0 0 -1.3177 3.6888 5.6376 H 0 0 -2.9389 2.4848 3.5478 H 0 0 -3.9934 1.3170 2.8656 H 0 0 -3.6459 4.8635 0.9468 H 0 0 -1.7000 1.4593 -1.6549 H 0 0 -2.2759 2.6860 -0.5503 H 0 0 -2.9861 3.6018 -2.5252 H 0 0 -4.4494 2.7904 -1.9972 H 0 0 -2.2256 1.3043 -5.0402 H 0 0 -5.7312 -0.6406 -1.0650 H 0 0 -4.8661 -1.5083 0.2133 H 0 0 -4.9300 -2.1759 -1.4209 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 159 > 7.29187000000002 > 130.88408 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1285 2.7837 2.7166 C 0 0 -0.7190 1.7522 1.8449 C 0 0 0.3896 1.1732 1.2472 N 0 0 1.5846 1.7113 1.6725 C 0 0 1.2164 2.7751 2.6106 C 0 0 2.8568 1.3977 1.3857 C 0 0 3.2683 0.2577 0.5403 C 0 0 2.5057 -0.7173 0.1444 N 0 0 3.3344 -1.5779 -0.5412 C 0 0 4.6747 -1.0192 -0.5352 C 0 0 4.6872 0.1408 0.1368 C 0 0 2.9709 -2.7464 -1.0943 C 0 0 1.6430 -3.2509 -1.0837 C 0 0 0.6017 -2.3675 -1.2484 N 0 0 -0.5893 -3.0345 -1.3480 C 0 0 -0.3289 -4.3888 -1.2188 C 0 0 1.0887 -4.5220 -1.0324 C 0 0 -1.7543 -2.2960 -1.6495 C 0 0 -2.1744 -1.2248 -0.9580 C 0 0 -1.6708 -0.6174 0.1767 N 0 0 -2.5827 0.3717 0.7249 C 0 0 3 0 0 0 -3.3154 0.8498 -0.5685 C 0 0 2 0 0 0 -3.4377 -0.4761 -1.3748 C 0 0 2 0 0 0 -2.0286 1.4463 1.6605 C 0 0 5.7923 1.1041 0.3876 C 0 0 6.4752 0.8564 1.7246 C 0 0 5.8330 -1.6891 -1.1953 C 0 0 1.7830 -5.7652 -0.8760 C 0 0 2.9403 -5.9670 -0.2331 C 0 0 -1.3283 -5.4920 -1.2798 C 0 0 2.2120 3.6435 3.3070 C 0 0 -0.7784 3.7365 3.6139 C 0 0 -1.0438 3.5184 4.7847 O 0 0 -0.9906 4.9035 2.9666 O 0 0 -3.1639 2.0950 2.4499 C 0 0 -3.9193 3.1509 1.6786 C 0 0 -3.1055 4.1120 1.1852 O 0 0 -5.1355 3.1618 1.5418 O 0 0 -2.5278 1.9210 -1.3706 C 0 0 -3.4285 2.7958 -2.2447 C 0 0 -3.9460 2.0796 -3.4611 C 0 0 -5.2699 1.8137 -3.3466 O 0 0 -3.2640 1.7567 -4.4233 O 0 0 -3.4313 -0.2940 -2.4535 H 0 0 -4.7101 -1.2473 -1.0167 C 0 0 -4.3053 1.2438 -0.3121 H 0 0 0.3335 0.4256 0.5730 H 0 0 3.6624 1.9667 1.8370 H 0 0 3.7211 -3.3715 -1.5711 H 0 0 0.7082 -1.3664 -1.3472 H 0 0 -2.3503 -2.6472 -2.4885 H 0 0 -0.9765 -1.0960 0.7373 H 0 0 -3.2985 -0.2093 1.3243 H 0 0 5.4181 2.1329 0.3445 H 0 0 6.5416 1.0364 -0.4096 H 0 0 6.9160 -0.1458 1.7630 H 0 0 5.7744 0.9504 2.5604 H 0 0 7.2796 1.5831 1.8770 H 0 0 5.9917 -2.6881 -0.7751 H 0 0 6.7657 -1.1333 -1.0618 H 0 0 5.6598 -1.7867 -2.2722 H 0 0 1.3029 -6.6480 -1.2942 H 0 0 3.3586 -6.9665 -0.1711 H 0 0 3.4880 -5.1706 0.2567 H 0 0 -2.3542 -5.1121 -1.2413 H 0 0 -1.1984 -6.1772 -0.4360 H 0 0 -1.2106 -6.0579 -2.2093 H 0 0 2.8859 3.0399 3.9242 H 0 0 1.7400 4.3771 3.9675 H 0 0 2.8101 4.2020 2.5791 H 0 0 -1.4106 5.5732 3.5473 H 0 0 -2.8562 2.5213 3.4021 H 0 0 -3.8879 1.3215 2.7390 H 0 0 -3.6059 4.8003 0.6972 H 0 0 -1.7487 1.4529 -1.9850 H 0 0 -2.0076 2.5991 -0.6887 H 0 0 -2.8641 3.6640 -2.6067 H 0 0 -4.2639 3.2023 -1.6630 H 0 0 -5.6148 1.3325 -4.1287 H 0 0 -5.5970 -0.6472 -1.2461 H 0 0 -4.7497 -1.5163 0.0437 H 0 0 -4.7790 -2.1747 -1.5955 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 160 > 7.36765 > 130.95986 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4061 2.9658 2.4343 C 0 0 -0.9758 1.7950 1.7419 C 0 0 0.1180 1.2632 1.0765 N 0 0 1.2863 1.9585 1.2957 C 0 0 0.9117 3.0762 2.1654 C 0 0 2.5442 1.7413 0.8842 C 0 0 2.9814 0.5638 0.1054 C 0 0 2.2820 -0.5070 -0.1256 N 0 0 3.1247 -1.3574 -0.8070 C 0 0 4.3996 -0.6855 -0.9874 C 0 0 4.3617 0.5323 -0.4278 C 0 0 2.8304 -2.6055 -1.2060 C 0 0 1.5640 -3.2225 -1.0209 C 0 0 0.4259 -2.4638 -1.1418 N 0 0 -0.6888 -3.2492 -1.0260 C 0 0 -0.2752 -4.5531 -0.7971 C 0 0 1.1607 -4.5347 -0.8128 C 0 0 -1.9529 -2.6600 -1.2459 C 0 0 -2.4090 -1.5772 -0.5973 C 0 0 -1.8536 -0.8245 0.4213 N 0 0 -2.7920 0.1316 0.9831 C 0 0 3 0 0 0 -3.7184 0.3995 -0.2405 C 0 0 2 0 0 0 -3.7767 -0.9890 -0.9340 C 0 0 2 0 0 0 -2.2556 1.3415 1.7492 C 0 0 5.3868 1.6093 -0.3803 C 0 0 6.2080 1.5622 0.8998 C 0 0 5.5509 -1.3122 -1.7003 C 0 0 2.0855 -5.6161 -0.6486 C 0 0 1.8877 -6.9001 -0.9708 C 0 0 -1.1777 -5.7200 -0.5910 C 0 0 1.8791 4.1076 2.6467 C 0 0 -1.0497 3.9519 3.2997 C 0 0 -1.1900 3.8333 4.5059 O 0 0 -1.4087 5.0326 2.5719 O 0 0 -3.3443 1.9243 2.6489 C 0 0 -4.3356 2.8053 1.9293 C 0 0 -3.7536 3.9122 1.4143 O 0 0 -5.5323 2.5665 1.8387 O 0 0 -3.2720 1.5261 -1.2073 C 0 0 -1.9844 1.3113 -2.0068 C 0 0 -1.6334 2.5244 -2.8345 C 0 0 -0.4309 2.3428 -3.4389 O 0 0 -2.3136 3.5305 -2.9673 O 0 0 -3.9107 -0.8805 -2.0167 H 0 0 -4.9162 -1.8517 -0.3844 C 0 0 -4.7175 0.6760 0.1177 H 0 0 0.0734 0.4352 0.5032 H 0 0 3.3274 2.4322 1.1768 H 0 0 3.5953 -3.2111 -1.6849 H 0 0 0.4126 -1.4717 -1.3392 H 0 0 -2.5917 -3.1397 -1.9837 H 0 0 -1.0553 -1.1793 0.9330 H 0 0 -3.3696 -0.4528 1.7143 H 0 0 4.9125 2.5916 -0.4838 H 0 0 6.0644 1.5254 -1.2377 H 0 0 6.7446 0.6115 0.9897 H 0 0 5.5798 1.6820 1.7883 H 0 0 6.9493 2.3678 0.9012 H 0 0 5.8469 -2.2455 -1.2095 H 0 0 6.4325 -0.6647 -1.7159 H 0 0 5.2868 -1.5326 -2.7399 H 0 0 3.0667 -5.3669 -0.2477 H 0 0 2.6776 -7.6269 -0.8097 H 0 0 0.9673 -7.2616 -1.4124 H 0 0 -0.8001 -6.3731 0.2019 H 0 0 -1.2683 -6.2992 -1.5151 H 0 0 -2.1822 -5.4013 -0.2937 H 0 0 2.6829 3.6421 3.2267 H 0 0 1.4091 4.8562 3.2913 H 0 0 2.3229 4.6424 1.8003 H 0 0 -1.8262 5.7256 3.1265 H 0 0 -2.9652 2.4680 3.5115 H 0 0 -3.9125 1.1036 3.1071 H 0 0 -4.4021 4.4875 0.9554 H 0 0 -3.1910 2.4668 -0.6546 H 0 0 -4.0895 1.6855 -1.9244 H 0 0 -2.0948 0.4676 -2.6951 H 0 0 -1.1438 1.1230 -1.3373 H 0 0 -0.1787 3.1156 -3.9879 H 0 0 -5.8820 -1.3660 -0.5600 H 0 0 -4.8198 -2.0303 0.6918 H 0 0 -4.9417 -2.8276 -0.8814 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 161 > 7.39278000000002 > 130.98499 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7599 3.1536 2.1764 C 0 0 -0.0038 2.2921 1.2630 C 0 0 0.9779 1.5382 0.6486 N 0 0 2.2423 1.7864 1.1189 C 0 0 2.0810 2.8748 2.0844 C 0 0 3.3911 1.1754 0.7960 C 0 0 3.3740 -0.0196 -0.0775 C 0 0 2.4600 -0.9472 -0.0593 N 0 0 2.8735 -1.8923 -0.9704 C 0 0 4.1221 -1.4320 -1.5575 C 0 0 4.4896 -0.2629 -1.0098 C 0 0 2.2490 -3.0553 -1.2258 C 0 0 1.0616 -3.4530 -0.5542 C 0 0 -0.0283 -2.6173 -0.6182 N 0 0 -1.0866 -3.1274 0.0957 C 0 0 -0.7029 -4.3816 0.5517 C 0 0 0.6614 -4.5827 0.1417 C 0 0 -2.3087 -2.4043 0.1757 C 0 0 -2.4096 -1.0639 0.2120 C 0 0 -1.4276 -0.1133 0.2137 N 0 0 -1.8398 1.2500 -0.0750 C 0 0 3 0 0 0 -3.3710 1.0591 -0.3687 C 0 0 2 0 0 0 -3.7386 -0.3393 0.2170 C 0 0 2 0 0 0 -1.3392 2.2054 1.0221 C 0 0 5.6476 0.6289 -1.2777 C 0 0 6.8177 0.3389 -0.3499 C 0 0 4.8521 -2.2024 -2.6053 C 0 0 1.4359 -5.7566 0.4158 C 0 0 2.7700 -5.8594 0.4657 C 0 0 -1.5418 -5.3345 1.3336 C 0 0 3.2274 3.5097 2.7947 C 0 0 0.2637 4.2255 3.0361 C 0 0 -0.0352 5.3442 2.6534 O 0 0 0.1901 3.7860 4.3128 O 0 0 -2.3748 3.0526 1.7236 C 0 0 -2.8638 4.1982 0.8656 C 0 0 -1.8627 4.8094 0.1883 O 0 0 -4.0290 4.5712 0.8248 O 0 0 -3.6145 1.1177 -1.8983 C 0 0 -5.1006 1.1407 -2.2670 C 0 0 -5.3039 1.2703 -3.7568 C 0 0 -6.6301 1.3225 -4.0434 O 0 0 -4.4248 1.3196 -4.6039 O 0 0 -4.4662 -0.8605 -0.4133 H 0 0 -4.3036 -0.2435 1.6340 C 0 0 -3.9897 1.8414 0.0764 H 0 0 0.8006 0.8847 -0.0976 H 0 0 4.3448 1.4855 1.2070 H 0 0 2.6829 -3.7695 -1.9198 H 0 0 -0.0417 -1.7388 -1.1185 H 0 0 -3.2227 -2.9923 0.2160 H 0 0 -0.4622 -0.3775 0.3453 H 0 0 -1.3472 1.5717 -1.0029 H 0 0 5.3482 1.6784 -1.1777 H 0 0 5.9796 0.5157 -2.3160 H 0 0 7.1757 -0.6888 -0.4744 H 0 0 6.5431 0.4775 0.7007 H 0 0 7.6504 1.0140 -0.5719 H 0 0 5.1217 -3.1974 -2.2357 H 0 0 5.7798 -1.7094 -2.9107 H 0 0 4.2318 -2.3193 -3.5001 H 0 0 0.8781 -6.6653 0.6353 H 0 0 3.2300 -6.8148 0.6980 H 0 0 3.4357 -5.0212 0.3004 H 0 0 -2.4613 -4.8654 1.6968 H 0 0 -0.9948 -5.7029 2.2075 H 0 0 -1.8206 -6.1905 0.7108 H 0 0 3.7528 2.7737 3.4121 H 0 0 2.9089 4.3228 3.4539 H 0 0 3.9381 3.9326 2.0769 H 0 0 -0.1413 4.4810 4.9204 H 0 0 -2.0265 3.4696 2.6682 H 0 0 -3.2326 2.4357 2.0055 H 0 0 -2.1896 5.5675 -0.3415 H 0 0 -3.1193 0.2750 -2.3978 H 0 0 -3.1501 2.0300 -2.2961 H 0 0 -5.5856 1.9953 -1.7823 H 0 0 -5.5948 0.2201 -1.9432 H 0 0 -6.7915 1.4039 -5.0076 H 0 0 -5.1960 0.3907 1.6516 H 0 0 -3.5773 0.1666 2.3431 H 0 0 -4.5930 -1.2347 2.0008 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 162 > 7.41523000000001 > 131.00744 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5033 3.4208 1.9133 C 0 0 -0.1063 2.4918 0.9465 C 0 0 0.8258 1.4777 0.8479 N 0 0 1.9949 1.7465 1.5256 C 0 0 1.7374 2.9912 2.2565 C 0 0 3.1650 1.0894 1.5313 C 0 0 3.3715 -0.1304 0.7238 C 0 0 2.4491 -0.9874 0.4062 N 0 0 3.0758 -1.9550 -0.3435 C 0 0 4.4858 -1.6075 -0.4288 C 0 0 4.7242 -0.4685 0.2401 C 0 0 2.4823 -3.0254 -0.9005 C 0 0 1.0937 -3.3399 -0.8044 C 0 0 0.2076 -2.3949 -0.3403 N 0 0 -1.0837 -2.8457 -0.3872 C 0 0 -1.0462 -4.1439 -0.8758 C 0 0 0.3339 -4.4587 -1.1207 C 0 0 -2.1370 -2.0274 0.0940 C 0 0 -2.1960 -0.6856 0.0261 C 0 0 -1.3479 0.2410 -0.5388 N 0 0 -1.8943 1.5850 -0.6762 C 0 0 3 0 0 0 -3.4164 1.3170 -0.3811 C 0 0 2 0 0 0 -3.4220 0.0577 0.5200 C 0 0 2 0 0 0 -1.2546 2.6420 0.2381 C 0 0 5.9714 0.3218 0.4147 C 0 0 6.6895 -0.0264 1.7098 C 0 0 5.4809 -2.4400 -1.1650 C 0 0 0.8069 -5.7138 -1.6222 C 0 0 1.9368 -6.3401 -1.2696 C 0 0 -2.2099 -5.0512 -1.0859 C 0 0 2.6953 3.5679 3.2445 C 0 0 -0.1238 4.5503 2.6030 C 0 0 0.2592 5.7071 2.5458 O 0 0 -1.1513 4.1051 3.3619 O 0 0 -1.9922 3.9770 0.1646 C 0 0 -1.1643 5.1021 -0.4208 C 0 0 -0.3997 4.6941 -1.4623 O 0 0 -1.2284 6.2662 -0.0484 O 0 0 -4.1669 1.1149 -1.7243 C 0 0 -5.6877 1.0131 -1.5871 C 0 0 -6.2035 -0.3913 -1.4128 C 0 0 -5.8291 -1.1921 -2.4394 O 0 0 -6.9111 -0.7604 -0.4861 O 0 0 -4.3292 -0.5333 0.3754 H 0 0 -3.3144 0.4003 2.0070 C 0 0 -3.8961 2.1504 0.1431 H 0 0 0.7384 0.7099 0.2013 H 0 0 4.0115 1.4550 2.1018 H 0 0 3.0928 -3.7151 -1.4765 H 0 0 0.4779 -1.4839 0.0019 H 0 0 -2.9860 -2.5509 0.5294 H 0 0 -0.5690 -0.0639 -1.1085 H 0 0 -1.7505 1.9218 -1.7106 H 0 0 5.7470 1.3944 0.3905 H 0 0 6.6514 0.1465 -0.4268 H 0 0 6.9840 -1.0813 1.7262 H 0 0 6.0584 0.1638 2.5840 H 0 0 7.5968 0.5776 1.8108 H 0 0 5.5051 -3.4591 -0.7638 H 0 0 6.4962 -2.0395 -1.0854 H 0 0 5.2289 -2.4899 -2.2296 H 0 0 0.1593 -6.2362 -2.3238 H 0 0 2.1806 -7.3059 -1.7006 H 0 0 2.6290 -5.9327 -0.5415 H 0 0 -3.1629 -4.5451 -0.9052 H 0 0 -2.1488 -5.9087 -0.4080 H 0 0 -2.2263 -5.4220 -2.1159 H 0 0 2.9501 2.8295 4.0122 H 0 0 2.2885 4.4408 3.7625 H 0 0 3.6172 3.8844 2.7457 H 0 0 -1.5810 4.8337 3.8587 H 0 0 -2.3745 4.2632 1.1473 H 0 0 -2.8660 3.9165 -0.4935 H 0 0 0.1087 5.4372 -1.8513 H 0 0 -3.7581 0.2552 -2.2678 H 0 0 -3.9634 1.9965 -2.3466 H 0 0 -6.1660 1.4091 -2.4912 H 0 0 -6.0453 1.6249 -0.7520 H 0 0 -6.1796 -2.1027 -2.3400 H 0 0 -4.1564 1.0282 2.3167 H 0 0 -2.3902 0.9307 2.2532 H 0 0 -3.3394 -0.5116 2.6136 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 163 > 7.48305999999999 > 131.07527 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4175 2.9113 2.4828 C 0 0 -0.9911 1.7670 1.7511 C 0 0 0.1068 1.2319 1.0971 N 0 0 1.2762 1.9189 1.3356 C 0 0 0.9019 3.0216 2.2247 C 0 0 2.5356 1.7024 0.9285 C 0 0 2.9696 0.5351 0.1328 C 0 0 2.2633 -0.5250 -0.1242 N 0 0 3.1056 -1.3713 -0.8109 C 0 0 4.3884 -0.7078 -0.9650 C 0 0 4.3549 0.5010 -0.3863 C 0 0 2.8062 -2.6098 -1.2355 C 0 0 1.5342 -3.2232 -1.0780 C 0 0 0.4008 -2.4534 -1.1695 N 0 0 -0.7188 -3.2374 -1.0973 C 0 0 -0.3132 -4.5524 -0.9209 C 0 0 1.1226 -4.5407 -0.9270 C 0 0 -1.9791 -2.6372 -1.3098 C 0 0 -2.4340 -1.5599 -0.6514 C 0 0 -1.8830 -0.8166 0.3762 N 0 0 -2.8191 0.1449 0.9338 C 0 0 3 0 0 0 -3.7356 0.4221 -0.2945 C 0 0 2 0 0 0 -3.7974 -0.9639 -0.9925 C 0 0 2 0 0 0 -2.2814 1.3465 1.7113 C 0 0 5.3894 1.5668 -0.3097 C 0 0 6.1981 1.4891 0.9766 C 0 0 5.5434 -1.3327 -1.6737 C 0 0 2.0399 -5.6342 -0.8067 C 0 0 1.8404 -6.8970 -1.2029 C 0 0 -1.2219 -5.7235 -0.7736 C 0 0 1.8747 4.0248 2.7511 C 0 0 -1.0483 3.8422 3.4164 C 0 0 -1.4899 4.9400 3.1219 O 0 0 -1.0089 3.3217 4.6648 O 0 0 -3.3918 1.9755 2.5523 C 0 0 -4.2466 2.9622 1.7944 C 0 0 -3.5305 4.0195 1.3462 O 0 0 -5.4520 2.8412 1.6220 O 0 0 -3.2726 1.5442 -1.2585 C 0 0 -1.9707 1.3319 -2.0271 C 0 0 -1.6342 2.5625 -2.8258 C 0 0 -0.9288 3.4492 -2.0811 O 0 0 -1.9716 2.7561 -3.9847 O 0 0 -3.9241 -0.8511 -2.0755 H 0 0 -4.9428 -1.8245 -0.4522 C 0 0 -4.7348 0.7067 0.0581 H 0 0 0.0599 0.4237 0.4963 H 0 0 3.3210 2.3832 1.2391 H 0 0 3.5719 -3.2108 -1.7185 H 0 0 0.3938 -1.4544 -1.3277 H 0 0 -2.6176 -3.1044 -2.0560 H 0 0 -1.0884 -1.1766 0.8903 H 0 0 -3.4051 -0.4376 1.6598 H 0 0 4.9261 2.5554 -0.4003 H 0 0 6.0741 1.4916 -1.1622 H 0 0 6.7223 0.5307 1.0558 H 0 0 5.5636 1.6019 1.8616 H 0 0 6.9488 2.2857 0.9978 H 0 0 5.8261 -2.2757 -1.1937 H 0 0 6.4302 -0.6921 -1.6685 H 0 0 5.2896 -1.5349 -2.7197 H 0 0 3.0169 -5.4122 -0.3794 H 0 0 2.6238 -7.6366 -1.0709 H 0 0 0.9245 -7.2271 -1.6771 H 0 0 -0.8460 -6.4196 -0.0175 H 0 0 -1.3191 -6.2526 -1.7268 H 0 0 -2.2234 -5.4145 -0.4565 H 0 0 2.6577 3.5325 3.3372 H 0 0 1.4019 4.7666 3.4012 H 0 0 2.3459 4.5726 1.9284 H 0 0 -1.4023 3.9294 5.3267 H 0 0 -3.0411 2.4535 3.4648 H 0 0 -4.0591 1.1876 2.9261 H 0 0 -4.0914 4.6649 0.8655 H 0 0 -3.2084 2.4891 -0.7117 H 0 0 -4.0744 1.6986 -1.9941 H 0 0 -2.0489 0.4964 -2.7308 H 0 0 -1.1259 1.1126 -1.3709 H 0 0 -0.7146 4.2620 -2.5866 H 0 0 -5.9065 -1.3394 -0.6398 H 0 0 -4.8570 -1.9992 0.6255 H 0 0 -4.9639 -2.8021 -0.9458 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 164 > 7.52213 > 131.11434 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.2158 2.7591 2.7772 C 0 0 -0.8180 1.7308 1.9104 C 0 0 0.2763 1.2028 1.2418 N 0 0 1.4745 1.7684 1.6210 C 0 0 1.1214 2.7984 2.6021 C 0 0 2.7406 1.5014 1.2673 C 0 0 3.1477 0.3874 0.3859 C 0 0 2.4048 -0.6181 0.0320 N 0 0 3.2269 -1.4430 -0.7040 C 0 0 4.5398 -0.8274 -0.7775 C 0 0 4.5426 0.3325 -0.1044 C 0 0 2.8762 -2.6253 -1.2364 C 0 0 1.5657 -3.1669 -1.1525 C 0 0 0.4988 -2.3113 -1.2953 N 0 0 -0.6805 -3.0049 -1.3223 C 0 0 -0.3856 -4.3491 -1.1681 C 0 0 1.0428 -4.4475 -1.0426 C 0 0 -1.8656 -2.2891 -1.5939 C 0 0 -2.2900 -1.2372 -0.8764 C 0 0 -1.7831 -0.6514 0.2681 N 0 0 -2.6911 0.3318 0.8344 C 0 0 3 0 0 0 -3.4185 0.8343 -0.4541 C 0 0 2 0 0 0 -3.5527 -0.4797 -1.2752 C 0 0 2 0 0 0 -2.1252 1.3872 1.7844 C 0 0 5.6160 1.3457 0.0777 C 0 0 6.3993 1.1252 1.3633 C 0 0 5.6820 -1.4444 -1.5127 C 0 0 1.7702 -5.6710 -0.8834 C 0 0 2.9675 -5.8289 -0.3052 C 0 0 -1.3629 -5.4730 -1.1544 C 0 0 2.1222 3.6864 3.2658 C 0 0 -0.8501 3.6772 3.7202 C 0 0 -1.0403 3.4386 4.9015 O 0 0 -1.1438 4.8401 3.0979 O 0 0 -3.2377 1.9661 2.6551 C 0 0 -4.1017 2.9764 1.9396 C 0 0 -3.3862 4.0295 1.4822 O 0 0 -5.3143 2.8758 1.8092 O 0 0 -2.6145 1.9211 -1.2179 C 0 0 -3.4253 2.6401 -2.2999 C 0 0 -3.4582 1.9312 -3.6270 C 0 0 -2.2139 1.7882 -4.1447 O 0 0 -4.4775 1.5569 -4.1893 O 0 0 -3.5573 -0.2876 -2.3504 H 0 0 -4.8247 -1.2518 -0.9166 C 0 0 -4.4053 1.2364 -0.1996 H 0 0 0.2080 0.4659 0.5568 H 0 0 3.5497 2.0863 1.6915 H 0 0 3.6178 -3.2257 -1.7563 H 0 0 0.5783 -1.3113 -1.4259 H 0 0 -2.4605 -2.6290 -2.4383 H 0 0 -1.0733 -1.1272 0.8111 H 0 0 -3.4098 -0.2562 1.4231 H 0 0 5.1914 2.3558 0.0681 H 0 0 6.3109 1.3169 -0.7694 H 0 0 6.8878 0.1448 1.3649 H 0 0 5.7537 1.1831 2.2455 H 0 0 7.1774 1.8884 1.4654 H 0 0 5.9107 -2.4363 -1.1083 H 0 0 6.5960 -0.8481 -1.4359 H 0 0 5.4451 -1.5473 -2.5768 H 0 0 1.2839 -6.5772 -1.2398 H 0 0 3.4078 -6.8184 -0.2325 H 0 0 3.5287 -5.0061 0.1216 H 0 0 -2.3948 -5.1123 -1.0985 H 0 0 -1.1922 -6.1213 -0.2888 H 0 0 -1.2624 -6.0733 -2.0643 H 0 0 2.8469 3.0940 3.8343 H 0 0 1.6606 4.3893 3.9659 H 0 0 2.6628 4.2804 2.5214 H 0 0 -1.5565 5.4880 3.7078 H 0 0 -2.8947 2.4107 3.5865 H 0 0 -3.8937 1.1518 2.9905 H 0 0 -3.9532 4.6881 1.0275 H 0 0 -1.6930 1.4991 -1.6357 H 0 0 -2.2999 2.6950 -0.5115 H 0 0 -2.9948 3.6321 -2.4852 H 0 0 -4.4552 2.8088 -1.9657 H 0 0 -2.2301 1.3391 -5.0166 H 0 0 -5.7117 -0.6464 -1.1315 H 0 0 -4.8576 -1.5348 0.1406 H 0 0 -4.9005 -2.1718 -1.5065 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 165 > 7.57862 > 131.17083 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3500 2.9854 2.4316 C 0 0 -0.9140 1.8461 1.6906 C 0 0 0.1880 1.3049 1.0487 N 0 0 1.3632 1.9663 1.3333 C 0 0 0.9792 3.0720 2.2167 C 0 0 2.6318 1.7259 0.9692 C 0 0 3.0700 0.5390 0.2060 C 0 0 2.3726 -0.5387 0.0041 N 0 0 3.2190 -1.4095 -0.6468 C 0 0 4.4918 -0.7402 -0.8477 C 0 0 4.4494 0.4954 -0.3276 C 0 0 2.9190 -2.6719 -0.9953 C 0 0 1.6379 -3.2476 -0.7821 C 0 0 0.5300 -2.5017 -1.0970 N 0 0 -0.6126 -3.2242 -0.8868 C 0 0 -0.2488 -4.4831 -0.4340 C 0 0 1.1879 -4.4865 -0.3477 C 0 0 -1.8370 -2.6206 -1.2469 C 0 0 -2.3026 -1.5031 -0.6670 C 0 0 -1.8059 -0.7626 0.3894 N 0 0 -2.7380 0.2595 0.8306 C 0 0 3 0 0 0 -3.4686 0.5828 -0.5062 C 0 0 2 0 0 0 -3.5868 -0.8311 -1.1523 C 0 0 2 0 0 0 -2.2051 1.4341 1.6420 C 0 0 5.4664 1.5807 -0.3166 C 0 0 6.3136 1.5598 0.9470 C 0 0 5.6443 -1.3842 -1.5425 C 0 0 2.0717 -5.5323 0.0718 C 0 0 1.8024 -6.5110 0.9446 C 0 0 -1.1910 -5.5956 -0.1294 C 0 0 1.9477 4.0660 2.7671 C 0 0 -1.0287 3.9595 3.2836 C 0 0 -1.2763 3.7997 4.4670 O 0 0 -1.3048 5.0725 2.5665 O 0 0 -3.3093 2.0446 2.5054 C 0 0 -3.8688 3.3831 2.0767 C 0 0 -3.7611 3.6147 0.7519 O 0 0 -4.4168 4.1607 2.8489 O 0 0 -2.6669 1.5373 -1.4288 C 0 0 -3.5008 2.0388 -2.6066 C 0 0 -2.7236 3.0448 -3.4116 C 0 0 -1.8422 2.4320 -4.2393 O 0 0 -2.8518 4.2575 -3.3239 O 0 0 -3.6003 -0.7690 -2.2457 H 0 0 -4.8400 -1.5754 -0.6890 C 0 0 -4.4539 1.0194 -0.3030 H 0 0 0.1410 0.4958 0.4487 H 0 0 3.4214 2.3906 1.3035 H 0 0 3.6755 -3.3093 -1.4444 H 0 0 0.5549 -1.5586 -1.4620 H 0 0 -2.4086 -3.0907 -2.0425 H 0 0 -1.0699 -1.1364 0.9758 H 0 0 -3.4399 -0.2749 1.4865 H 0 0 4.9813 2.5575 -0.4238 H 0 0 6.1265 1.4894 -1.1871 H 0 0 6.8658 0.6180 1.0361 H 0 0 5.7012 1.6800 1.8464 H 0 0 7.0430 2.3759 0.9252 H 0 0 6.5185 -0.7282 -1.5913 H 0 0 5.3765 -1.6503 -2.5703 H 0 0 5.9533 -2.2932 -1.0156 H 0 0 3.0830 -5.5156 -0.3311 H 0 0 2.5679 -7.2384 1.1959 H 0 0 0.8459 -6.6100 1.4427 H 0 0 -1.3399 -5.6815 0.9515 H 0 0 -0.8116 -6.5479 -0.5123 H 0 0 -2.1706 -5.4297 -0.5897 H 0 0 2.7197 3.5646 3.3605 H 0 0 1.4675 4.8011 3.4200 H 0 0 2.4333 4.6193 1.9566 H 0 0 -1.7524 5.7557 3.1094 H 0 0 -2.9535 2.1285 3.5374 H 0 0 -4.1728 1.3702 2.5644 H 0 0 -4.1511 4.4777 0.4965 H 0 0 -1.7612 1.0452 -1.8058 H 0 0 -2.3120 2.4085 -0.8705 H 0 0 -4.4153 2.5284 -2.2522 H 0 0 -3.8166 1.2274 -3.2702 H 0 0 -1.3208 3.0787 -4.7608 H 0 0 -5.7399 -1.0145 -0.9627 H 0 0 -4.8573 -1.7331 0.3942 H 0 0 -4.9040 -2.5595 -1.1659 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 166 > 7.6037 > 131.19591 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5204 3.1712 2.0972 C 0 0 -0.2236 2.2327 1.2455 C 0 0 0.7782 1.5421 0.5904 N 0 0 2.0440 1.9002 0.9796 C 0 0 1.8521 2.9946 1.9325 C 0 0 3.2178 1.3753 0.5997 C 0 0 3.2482 0.1633 -0.2498 C 0 0 2.4082 -0.8288 -0.1683 N 0 0 2.8495 -1.7632 -1.0771 C 0 0 4.0294 -1.2249 -1.7354 C 0 0 4.3325 -0.0181 -1.2318 C 0 0 2.3052 -2.9768 -1.2726 C 0 0 1.1808 -3.4409 -0.5372 C 0 0 0.0245 -2.7013 -0.5616 N 0 0 -0.9362 -3.2690 0.2416 C 0 0 -0.4177 -4.4664 0.7233 C 0 0 0.9183 -4.5828 0.2036 C 0 0 -2.2075 -2.6455 0.3819 C 0 0 -2.4146 -1.3171 0.3963 C 0 0 -1.5122 -0.2933 0.3206 N 0 0 -2.0459 1.0280 0.0318 C 0 0 3 0 0 0 -3.5702 0.7119 -0.1653 C 0 0 2 0 0 0 -3.7928 -0.6968 0.4694 C 0 0 2 0 0 0 -1.5597 2.0422 1.0806 C 0 0 5.4029 0.9518 -1.5802 C 0 0 6.6392 0.7738 -0.7121 C 0 0 4.7639 -1.9607 -2.8047 C 0 0 1.8850 -5.6212 0.3986 C 0 0 1.6387 -6.9161 0.6320 C 0 0 -1.1294 -5.4142 1.6267 C 0 0 2.9836 3.7339 2.5606 C 0 0 -0.0102 4.2198 2.9649 C 0 0 -0.3903 5.3138 2.5838 O 0 0 -0.0118 3.7897 4.2470 O 0 0 -2.6170 2.8287 1.8192 C 0 0 -3.2259 3.9208 0.9682 C 0 0 -2.3037 4.5870 0.2334 O 0 0 -4.4153 4.2105 0.9779 O 0 0 -3.9377 0.6744 -1.6694 C 0 0 -3.9478 2.0639 -2.3039 C 0 0 -4.3557 1.9809 -3.7493 C 0 0 -3.3117 1.6116 -4.5311 O 0 0 -5.4827 2.1990 -4.1698 O 0 0 -4.5216 -1.2770 -0.1090 H 0 0 -4.2763 -0.6092 1.9168 C 0 0 -4.2330 1.4452 0.3000 H 0 0 0.6112 0.8623 -0.1344 H 0 0 4.1651 1.7693 0.9485 H 0 0 2.7628 -3.6784 -1.9644 H 0 0 -0.0930 -1.8432 -1.0834 H 0 0 -3.0658 -3.3041 0.4927 H 0 0 -0.5231 -0.4798 0.3974 H 0 0 -1.6280 1.3587 -0.9273 H 0 0 5.0299 1.9779 -1.4862 H 0 0 5.6873 0.8382 -2.6327 H 0 0 7.0661 -0.2278 -0.8333 H 0 0 6.4114 0.9194 0.3487 H 0 0 7.4060 1.5021 -0.9951 H 0 0 5.1266 -2.9246 -2.4321 H 0 0 5.6354 -1.4057 -3.1647 H 0 0 4.1113 -2.1422 -3.6652 H 0 0 2.9337 -5.3391 0.3180 H 0 0 2.4632 -7.6122 0.7482 H 0 0 0.6372 -7.3234 0.6952 H 0 0 -0.4571 -5.7987 2.3999 H 0 0 -1.5298 -6.2564 1.0538 H 0 0 -1.9646 -4.9292 2.1422 H 0 0 3.6041 3.0555 3.1551 H 0 0 2.6406 4.5321 3.2259 H 0 0 3.6122 4.1975 1.7929 H 0 0 -0.3648 4.4692 4.8602 H 0 0 -2.2534 3.2873 2.7385 H 0 0 -3.4151 2.1604 2.1542 H 0 0 -2.7075 5.3095 -0.2927 H 0 0 -4.9375 0.2360 -1.7861 H 0 0 -3.2509 0.0150 -2.2157 H 0 0 -2.9743 2.5613 -2.2435 H 0 0 -4.6622 2.7178 -1.7902 H 0 0 -3.5693 1.5443 -5.4753 H 0 0 -5.2161 -0.0504 1.9763 H 0 0 -3.5456 -0.1195 2.5688 H 0 0 -4.4582 -1.6100 2.3242 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 167 > 7.69691 > 131.28912 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7270 3.4921 1.9731 C 0 0 -0.0562 2.6325 1.0727 C 0 0 0.8951 1.7814 0.5433 N 0 0 2.1657 2.0161 1.0068 C 0 0 2.0350 3.1511 1.9221 C 0 0 3.3009 1.3632 0.7181 C 0 0 3.2676 0.1440 -0.1191 C 0 0 2.3067 -0.7345 -0.1258 N 0 0 2.7159 -1.7230 -0.9906 C 0 0 4.0148 -1.3446 -1.5229 C 0 0 4.4161 -0.1821 -0.9843 C 0 0 2.0445 -2.8584 -1.2483 C 0 0 0.8034 -3.1754 -0.6341 C 0 0 -0.2321 -2.2791 -0.7594 N 0 0 -1.3647 -2.7443 -0.1354 C 0 0 -1.0727 -4.0093 0.3568 C 0 0 0.3063 -4.2740 0.0491 C 0 0 -2.5600 -1.9782 -0.1719 C 0 0 -2.6200 -0.6377 -0.0889 C 0 0 -1.6185 0.2780 0.0844 N 0 0 -1.9271 1.6506 -0.2798 C 0 0 3 0 0 0 -3.4611 1.5602 -0.6045 C 0 0 2 0 0 0 -3.9192 0.1203 -0.2306 C 0 0 2 0 0 0 -1.3798 2.6453 0.7603 C 0 0 5.6332 0.6389 -1.2135 C 0 0 6.7348 0.3187 -0.2144 C 0 0 4.7555 -2.1778 -2.5132 C 0 0 1.0078 -5.4766 0.3868 C 0 0 2.3270 -5.6224 0.5657 C 0 0 -2.0101 -4.9178 1.0763 C 0 0 3.1889 3.7342 2.6648 C 0 0 0.2551 4.5512 2.8626 C 0 0 0.4124 5.7452 2.6688 O 0 0 -0.3433 4.0035 3.9431 O 0 0 -2.3359 3.7015 1.2664 C 0 0 -3.1154 3.2012 2.4587 C 0 0 -4.2365 3.9474 2.6309 O 0 0 -2.7890 2.2895 3.2041 O 0 0 -3.7601 1.9362 -2.0798 C 0 0 -3.1274 1.0641 -3.1716 C 0 0 -3.9672 -0.1306 -3.5497 C 0 0 -3.1872 -1.2207 -3.7578 O 0 0 -5.1823 -0.1305 -3.6829 O 0 0 -4.5533 -0.3113 -1.0096 H 0 0 -4.7116 0.0946 1.0777 C 0 0 -4.0419 2.2678 -0.0073 H 0 0 0.7042 1.1077 -0.1814 H 0 0 4.2573 1.6677 1.1261 H 0 0 2.4760 -3.6134 -1.8996 H 0 0 -0.1687 -1.4003 -1.2553 H 0 0 -3.4905 -2.5329 -0.2747 H 0 0 -0.6804 -0.0337 0.2921 H 0 0 -1.3902 1.8895 -1.2066 H 0 0 5.3859 1.7053 -1.1626 H 0 0 6.0140 0.4745 -2.2279 H 0 0 7.0412 -0.7303 -0.2873 H 0 0 6.4132 0.5074 0.8146 H 0 0 7.6137 0.9407 -0.4113 H 0 0 5.7348 -1.7562 -2.7590 H 0 0 4.1887 -2.2603 -3.4465 H 0 0 4.9286 -3.1851 -2.1200 H 0 0 0.4000 -6.3654 0.5465 H 0 0 2.7322 -6.5922 0.8365 H 0 0 3.0298 -4.8033 0.4725 H 0 0 -2.9311 -4.4049 1.3694 H 0 0 -1.5466 -5.3067 1.9887 H 0 0 -2.2811 -5.7634 0.4364 H 0 0 3.6689 2.9737 3.2898 H 0 0 2.8890 4.5544 3.3240 H 0 0 3.9331 4.1318 1.9663 H 0 0 -0.6633 4.6860 4.5706 H 0 0 -3.0178 4.0056 0.4657 H 0 0 -1.8290 4.6233 1.5558 H 0 0 -4.7522 3.6547 3.4123 H 0 0 -3.4041 2.9652 -2.2283 H 0 0 -4.8488 1.9704 -2.2130 H 0 0 -2.1233 0.7330 -2.8916 H 0 0 -3.0207 1.6568 -4.0882 H 0 0 -3.7183 -2.0047 -4.0142 H 0 0 -5.5972 0.7344 1.0061 H 0 0 -4.1123 0.4341 1.9266 H 0 0 -5.0550 -0.9210 1.3036 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 168 > 7.86002999999999 > 131.45224 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5228 3.4276 1.8583 C 0 0 -0.2582 2.5245 1.0001 C 0 0 0.7053 1.6984 0.4537 N 0 0 1.9812 1.9852 0.8708 C 0 0 1.8396 3.1301 1.7721 C 0 0 3.1285 1.3699 0.5504 C 0 0 3.1090 0.1394 -0.2712 C 0 0 2.1852 -0.7771 -0.2266 N 0 0 2.5970 -1.7600 -1.0966 C 0 0 3.8569 -1.3373 -1.6870 C 0 0 4.2322 -0.1522 -1.1807 C 0 0 1.9605 -2.9234 -1.3154 C 0 0 0.7606 -3.2838 -0.6445 C 0 0 -0.3105 -2.4242 -0.7189 N 0 0 -1.3928 -2.9235 -0.0344 C 0 0 -1.0335 -4.1769 0.4423 C 0 0 0.3342 -4.3994 0.0590 C 0 0 -2.6147 -2.1987 -0.0049 C 0 0 -2.7211 -0.8591 0.0368 C 0 0 -1.7467 0.0986 0.1020 N 0 0 -2.1364 1.4487 -0.2675 C 0 0 3 0 0 0 -3.6736 1.2770 -0.5210 C 0 0 2 0 0 0 -4.0558 -0.1530 -0.0350 C 0 0 2 0 0 0 -1.5904 2.4858 0.7315 C 0 0 5.4046 0.7139 -1.4702 C 0 0 6.5582 0.4515 -0.5137 C 0 0 4.5896 -2.1559 -2.6956 C 0 0 1.0873 -5.5821 0.3537 C 0 0 2.4183 -5.6963 0.4452 C 0 0 -1.9022 -5.1135 1.2109 C 0 0 2.9943 3.7658 2.4683 C 0 0 0.0422 4.4872 2.7421 C 0 0 0.1140 5.6809 2.5011 O 0 0 -0.4528 3.9440 3.8758 O 0 0 -2.5607 3.5308 1.2341 C 0 0 -3.2764 3.0615 2.4775 C 0 0 -4.4324 3.7544 2.6415 O 0 0 -2.8775 2.2170 3.2655 O 0 0 -4.0625 1.5269 -2.0038 C 0 0 -3.6102 0.5102 -3.0576 C 0 0 -2.1613 0.6113 -3.4520 C 0 0 -1.8956 1.7954 -4.0556 O 0 0 -1.3280 -0.2657 -3.2738 O 0 0 -4.7352 -0.6423 -0.7417 H 0 0 -4.7388 -0.1352 1.3332 C 0 0 -4.2590 2.0016 0.0511 H 0 0 0.5168 1.0144 -0.2622 H 0 0 4.0876 1.7156 0.9179 H 0 0 2.3937 -3.6674 -1.9779 H 0 0 -0.3025 -1.5470 -1.2218 H 0 0 -3.5289 -2.7879 -0.0212 H 0 0 -0.7866 -0.1685 0.2641 H 0 0 -1.6550 1.7038 -1.2170 H 0 0 5.1165 1.7701 -1.4211 H 0 0 5.7504 0.5514 -2.4975 H 0 0 6.9059 -0.5846 -0.5887 H 0 0 6.2707 0.6382 0.5260 H 0 0 7.4017 1.1072 -0.7523 H 0 0 4.8429 -3.1390 -2.2848 H 0 0 5.5267 -1.6858 -3.0083 H 0 0 3.9786 -2.2995 -3.5928 H 0 0 0.5140 -6.4853 0.5550 H 0 0 2.8630 -6.6557 0.6902 H 0 0 3.0949 -4.8625 0.3029 H 0 0 -2.8137 -4.6239 1.5673 H 0 0 -1.3733 -5.4992 2.0885 H 0 0 -2.1947 -5.9598 0.5811 H 0 0 3.5193 3.0342 3.0914 H 0 0 2.6857 4.5874 3.1214 H 0 0 3.7028 4.1752 1.7406 H 0 0 -0.7739 4.6284 4.5009 H 0 0 -3.2831 3.7806 0.4503 H 0 0 -2.0730 4.4798 1.4627 H 0 0 -4.9075 3.4818 3.4552 H 0 0 -3.7262 2.5324 -2.2864 H 0 0 -5.1601 1.5561 -2.0422 H 0 0 -4.1945 0.6596 -3.9749 H 0 0 -3.8125 -0.5193 -2.7485 H 0 0 -0.9544 1.8656 -4.3229 H 0 0 -5.6382 0.4889 1.3098 H 0 0 -4.0782 0.2442 2.1170 H 0 0 -5.0444 -1.1462 1.6253 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 169 > 7.9494 > 131.54161 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6029 3.1807 1.9293 C 0 0 -0.0313 2.2173 1.0182 C 0 0 1.0334 1.4733 0.5443 N 0 0 2.2340 1.8151 1.1181 C 0 0 1.9381 2.9716 1.9675 C 0 0 3.4348 1.2310 1.0020 C 0 0 3.5972 -0.0536 0.2871 C 0 0 2.6912 -0.9848 0.2042 N 0 0 3.3066 -2.0422 -0.4245 C 0 0 4.6689 -1.6450 -0.7448 C 0 0 4.9002 -0.3942 -0.3169 C 0 0 2.7571 -3.2492 -0.6399 C 0 0 1.4260 -3.5828 -0.2686 C 0 0 0.4033 -2.7432 -0.6361 N 0 0 -0.8110 -3.2685 -0.2677 C 0 0 -0.5731 -4.4767 0.3735 C 0 0 0.8493 -4.6826 0.3508 C 0 0 -1.9968 -2.6065 -0.6754 C 0 0 -2.2098 -1.2839 -0.5619 C 0 0 -1.4314 -0.3223 0.0229 N 0 0 -1.7139 1.0355 -0.3989 C 0 0 3 0 0 0 -3.1821 0.9183 -0.9293 C 0 0 2 0 0 0 -3.4052 -0.6045 -1.2053 C 0 0 2 0 0 0 -1.3407 2.0335 0.7057 C 0 0 6.1162 0.4593 -0.3786 C 0 0 6.0060 1.5359 -1.4481 C 0 0 5.6213 -2.5456 -1.4576 C 0 0 1.6191 -5.7802 0.8546 C 0 0 1.2229 -7.0528 0.9765 C 0 0 -1.6204 -5.3673 0.9478 C 0 0 2.9857 3.7332 2.7063 C 0 0 -0.0149 4.3018 2.6360 C 0 0 -0.3757 5.3431 2.1141 O 0 0 -0.1183 4.0081 3.9521 O 0 0 -2.4621 2.7534 1.4201 C 0 0 -2.9760 3.9932 0.7230 C 0 0 -2.1199 4.4883 -0.2007 O 0 0 -4.0405 4.5297 1.0041 O 0 0 -3.3836 1.7869 -2.1920 C 0 0 -4.7754 1.7154 -2.8243 C 0 0 -5.8622 2.3004 -1.9580 C 0 0 -7.0777 1.8516 -2.3629 O 0 0 -5.7047 3.0914 -1.0411 O 0 0 -3.3824 -0.8045 -2.2839 H 0 0 -4.7335 -1.0908 -0.6210 C 0 0 -3.9015 1.2389 -0.1718 H 0 0 0.9333 0.6965 -0.0911 H 0 0 4.3080 1.6293 1.5063 H 0 0 3.3531 -4.0470 -1.0750 H 0 0 0.5253 -1.8802 -1.1496 H 0 0 -2.7510 -3.2237 -1.1570 H 0 0 -0.5662 -0.5769 0.4816 H 0 0 -1.0678 1.2518 -1.2622 H 0 0 7.0029 -0.1501 -0.5854 H 0 0 6.3028 0.9229 0.5963 H 0 0 5.1688 2.2141 -1.2540 H 0 0 5.8632 1.0939 -2.4402 H 0 0 6.9224 2.1345 -1.4751 H 0 0 5.8294 -3.4384 -0.8589 H 0 0 6.5785 -2.0590 -1.6649 H 0 0 5.2063 -2.8605 -2.4211 H 0 0 2.6479 -5.5679 1.1413 H 0 0 1.9105 -7.7997 1.3608 H 0 0 0.2362 -7.3929 0.6880 H 0 0 -1.3022 -5.7753 1.9122 H 0 0 -1.8335 -6.1949 0.2643 H 0 0 -2.5557 -4.8249 1.1212 H 0 0 3.4763 3.0934 3.4473 H 0 0 2.5752 4.5966 3.2385 H 0 0 3.7458 4.1117 2.0147 H 0 0 -0.5289 4.7406 4.4594 H 0 0 -2.1658 3.0482 2.4295 H 0 0 -3.3002 2.0688 1.5822 H 0 0 -2.4645 5.3069 -0.6169 H 0 0 -2.6558 1.4807 -2.9548 H 0 0 -3.1542 2.8304 -1.9535 H 0 0 -5.0280 0.6795 -3.0705 H 0 0 -4.7702 2.2862 -3.7602 H 0 0 -7.8035 2.2291 -1.8218 H 0 0 -5.5762 -0.5283 -1.0324 H 0 0 -4.7563 -0.9795 0.4692 H 0 0 -4.9038 -2.1477 -0.8517 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 170 > 7.98087000000001 > 131.57308 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3093 3.0960 2.0516 C 0 0 -0.3878 2.1436 1.1767 C 0 0 0.6470 1.4555 0.5723 N 0 0 1.8901 1.8190 1.0235 C 0 0 1.6482 2.9251 1.9517 C 0 0 3.0821 1.2869 0.7178 C 0 0 3.1574 0.0626 -0.1111 C 0 0 2.3187 -0.9323 -0.0533 N 0 0 2.8108 -1.8817 -0.9193 C 0 0 4.0269 -1.3539 -1.5190 C 0 0 4.2884 -0.1280 -1.0383 C 0 0 2.2827 -3.1013 -1.1239 C 0 0 1.1229 -3.5657 -0.4462 C 0 0 -0.0249 -2.8134 -0.5324 N 0 0 -1.0510 -3.3909 0.1778 C 0 0 -0.5781 -4.6024 0.6642 C 0 0 0.8019 -4.7071 0.2719 C 0 0 -2.3274 -2.7652 0.2270 C 0 0 -2.5332 -1.4368 0.2398 C 0 0 -1.6287 -0.4129 0.2437 N 0 0 -2.1369 0.9049 -0.1002 C 0 0 3 0 0 0 -3.6431 0.5977 -0.4027 C 0 0 2 0 0 0 -3.9123 -0.8158 0.2098 C 0 0 2 0 0 0 -1.7135 1.9306 0.9635 C 0 0 5.4015 0.8210 -1.3037 C 0 0 4.9795 1.9551 -2.2261 C 0 0 4.8228 -2.1187 -2.5224 C 0 0 1.6596 -5.8136 0.5771 C 0 0 2.9963 -5.8104 0.6533 C 0 0 -1.3520 -5.6013 1.4554 C 0 0 2.7451 3.6806 2.6206 C 0 0 -0.2681 4.1545 2.8768 C 0 0 -0.6787 5.2225 2.4550 O 0 0 -0.2749 3.7669 4.1723 O 0 0 -2.8099 2.6861 1.6763 C 0 0 -3.4126 3.7860 0.8319 C 0 0 -2.4889 4.4536 0.1010 O 0 0 -4.6008 4.0806 0.8446 O 0 0 -3.9381 0.5626 -1.9281 C 0 0 -3.9474 1.9437 -2.5918 C 0 0 -2.6065 2.3649 -3.1384 C 0 0 -2.4451 3.7071 -3.0281 O 0 0 -1.7810 1.6227 -3.6502 O 0 0 -4.5938 -1.3952 -0.4246 H 0 0 -4.5070 -0.7376 1.6157 C 0 0 -4.3291 1.3296 0.0310 H 0 0 0.5159 0.7529 -0.1381 H 0 0 4.0089 1.6837 1.1153 H 0 0 2.7804 -3.8086 -1.7814 H 0 0 -0.0992 -1.9478 -1.0496 H 0 0 -3.1931 -3.4225 0.2614 H 0 0 -0.6472 -0.5976 0.3925 H 0 0 -1.6483 1.2148 -1.0284 H 0 0 6.2511 0.2979 -1.7562 H 0 0 5.7796 1.2321 -0.3611 H 0 0 4.1726 2.5520 -1.7891 H 0 0 4.6342 1.5709 -3.1921 H 0 0 5.8265 2.6231 -2.4129 H 0 0 5.2175 -3.0395 -2.0803 H 0 0 5.6733 -1.5459 -2.9027 H 0 0 4.2025 -2.3841 -3.3851 H 0 0 1.1700 -6.7597 0.8011 H 0 0 3.5252 -6.7232 0.9093 H 0 0 3.5969 -4.9243 0.4881 H 0 0 -2.3062 -5.1945 1.8039 H 0 0 -0.7873 -5.9149 2.3394 H 0 0 -1.5622 -6.4852 0.8449 H 0 0 3.3344 3.0166 3.2615 H 0 0 2.3674 4.4928 3.2488 H 0 0 3.4124 4.1286 1.8767 H 0 0 -0.6570 4.4545 4.7584 H 0 0 -2.4830 3.1298 2.6170 H 0 0 -3.6067 1.9967 1.9685 H 0 0 -2.8914 5.1788 -0.4227 H 0 0 -4.9438 0.1421 -2.0612 H 0 0 -3.2472 -0.1198 -2.4375 H 0 0 -4.3189 2.6985 -1.8906 H 0 0 -4.6321 1.9298 -3.4482 H 0 0 -1.5839 4.0021 -3.3937 H 0 0 -5.4430 -0.1694 1.6082 H 0 0 -3.8246 -0.2647 2.3293 H 0 0 -4.7305 -1.7411 1.9951 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 171 > 8.11691999999999 > 131.70913 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6528 3.2271 1.9377 C 0 0 -0.0485 2.2286 1.1194 C 0 0 0.9798 1.5088 0.5391 N 0 0 2.2252 1.8961 0.9691 C 0 0 1.9898 3.0591 1.8285 C 0 0 3.4235 1.3455 0.7292 C 0 0 3.5496 0.0530 0.0208 C 0 0 2.6662 -0.9035 0.0328 N 0 0 3.2466 -1.9494 -0.6471 C 0 0 4.5586 -1.5165 -1.1034 C 0 0 4.8008 -0.2620 -0.6944 C 0 0 2.7179 -3.1744 -0.8064 C 0 0 1.4420 -3.5599 -0.3101 C 0 0 0.3635 -2.7344 -0.5173 N 0 0 -0.7912 -3.3188 -0.0555 C 0 0 -0.4521 -4.5492 0.4923 C 0 0 0.9636 -4.7081 0.3056 C 0 0 -2.0361 -2.6864 -0.3056 C 0 0 -2.2744 -1.3713 -0.1637 C 0 0 -1.4613 -0.3816 0.3192 N 0 0 -1.8311 0.9607 -0.0818 C 0 0 3 0 0 0 -3.3441 0.7964 -0.4270 C 0 0 2 0 0 0 -3.5633 -0.7335 -0.6531 C 0 0 2 0 0 0 -1.3764 1.9931 0.9595 C 0 0 5.9615 0.6379 -0.9241 C 0 0 6.9976 0.5295 0.1846 C 0 0 5.4681 -2.3913 -1.8996 C 0 0 1.8079 -5.8095 0.6592 C 0 0 1.4617 -7.1014 0.7115 C 0 0 -1.4055 -5.5048 1.1226 C 0 0 3.0890 3.8645 2.4343 C 0 0 0.0835 4.3395 2.6966 C 0 0 -0.3688 5.3600 2.2059 O 0 0 0.1379 4.0624 4.0194 O 0 0 -2.4456 2.6830 1.7775 C 0 0 -3.1879 3.7659 1.0293 C 0 0 -2.3815 4.4928 0.2201 O 0 0 -4.3816 3.9967 1.1730 O 0 0 -3.7226 1.6341 -1.6641 C 0 0 -5.2195 1.6305 -1.9534 C 0 0 -5.5354 2.5731 -3.0822 C 0 0 -5.8244 3.8129 -2.6169 O 0 0 -5.5065 2.2759 -4.2678 O 0 0 -3.6833 -0.9478 -1.7226 H 0 0 -4.7909 -1.2374 0.1085 C 0 0 -3.9772 1.1144 0.4060 H 0 0 0.8346 0.7166 -0.0687 H 0 0 4.3341 1.7808 1.1256 H 0 0 3.2969 -3.9515 -1.2992 H 0 0 0.4065 -1.8448 -0.9963 H 0 0 -2.8287 -3.3248 -0.6886 H 0 0 -0.5397 -0.6052 0.6725 H 0 0 -1.2989 1.1846 -1.0182 H 0 0 5.6237 1.6762 -1.0148 H 0 0 6.4390 0.4011 -1.8823 H 0 0 7.4036 -0.4860 0.2472 H 0 0 6.5727 0.7861 1.1602 H 0 0 7.8301 1.2132 -0.0099 H 0 0 5.7224 -3.2965 -1.3377 H 0 0 6.4094 -1.8921 -2.1487 H 0 0 4.9931 -2.6860 -2.8413 H 0 0 2.8506 -5.5811 0.8741 H 0 0 2.2008 -7.8507 0.9777 H 0 0 0.4644 -7.4530 0.4778 H 0 0 -0.9645 -5.9755 2.0067 H 0 0 -1.6891 -6.2850 0.4096 H 0 0 -2.3200 -4.9996 1.4500 H 0 0 3.6747 3.2553 3.1305 H 0 0 2.7139 4.7295 2.9896 H 0 0 3.7585 4.2470 1.6567 H 0 0 -0.2392 4.7883 4.5606 H 0 0 -2.0579 3.1275 2.6951 H 0 0 -3.1664 1.9376 2.1320 H 0 0 -2.8724 5.2064 -0.2401 H 0 0 -3.1817 1.2663 -2.5458 H 0 0 -3.3881 2.6680 -1.5247 H 0 0 -5.7974 1.9234 -1.0694 H 0 0 -5.5714 0.6350 -2.2442 H 0 0 -6.0185 4.4396 -3.3462 H 0 0 -5.6915 -0.6941 -0.1930 H 0 0 -4.6699 -1.1131 1.1909 H 0 0 -4.9691 -2.2998 -0.0874 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 172 > 8.12712999999999 > 131.71934 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4354 2.8393 2.7514 C 0 0 -1.0365 1.8196 1.8720 C 0 0 0.0634 1.2742 1.2295 N 0 0 1.2575 1.8548 1.5953 C 0 0 0.9021 2.8808 2.5786 C 0 0 2.5203 1.6035 1.2196 C 0 0 2.9161 0.5103 0.3077 C 0 0 2.1728 -0.4929 -0.0528 N 0 0 2.9822 -1.2895 -0.8320 C 0 0 4.2872 -0.6591 -0.9240 C 0 0 4.2987 0.4809 -0.2183 C 0 0 2.6317 -2.4621 -1.3850 C 0 0 1.3351 -3.0309 -1.2731 C 0 0 0.2447 -2.1986 -1.3715 N 0 0 -0.9179 -2.9217 -1.3805 C 0 0 -0.5857 -4.2604 -1.2555 C 0 0 0.8467 -4.3255 -1.1693 C 0 0 -2.1322 -2.2395 -1.6100 C 0 0 -2.5554 -1.1863 -0.8935 C 0 0 -2.0115 -0.5614 0.2140 N 0 0 -2.9128 0.4159 0.7999 C 0 0 3 0 0 0 -3.7405 0.8481 -0.4478 C 0 0 2 0 0 0 -3.8603 -0.4790 -1.2452 C 0 0 2 0 0 0 -2.3471 1.5025 1.7139 C 0 0 5.3686 1.4976 -0.0342 C 0 0 6.1797 1.2532 1.2298 C 0 0 5.4151 -1.2451 -1.7053 C 0 0 1.6079 -5.5329 -1.0491 C 0 0 2.8215 -5.6708 -0.5003 C 0 0 -1.5339 -5.4092 -1.2344 C 0 0 1.9045 3.7522 3.2614 C 0 0 -1.0627 3.7082 3.7451 C 0 0 -1.4145 4.8590 3.5484 O 0 0 -1.1387 3.0566 4.9286 O 0 0 -3.4660 2.1329 2.5423 C 0 0 -4.1930 3.2476 1.8306 C 0 0 -3.3731 4.2814 1.5296 O 0 0 -5.3891 3.2367 1.5726 O 0 0 -3.1713 2.0173 -1.2975 C 0 0 -1.7824 1.8852 -1.9278 C 0 0 -1.7694 1.1561 -3.2482 C 0 0 -0.5967 0.4935 -3.4145 O 0 0 -2.6585 1.1798 -4.0862 O 0 0 -3.9415 -0.2881 -2.3196 H 0 0 -5.0805 -1.2974 -0.8112 C 0 0 -4.7376 1.1687 -0.1194 H 0 0 0.0013 0.5368 0.5449 H 0 0 3.3306 2.1945 1.6327 H 0 0 3.3670 -3.0382 -1.9401 H 0 0 0.2966 -1.1952 -1.4891 H 0 0 -2.7565 -2.6121 -2.4186 H 0 0 -1.2706 -1.0130 0.7356 H 0 0 -3.5756 -0.1829 1.4423 H 0 0 4.9372 2.5045 -0.0116 H 0 0 6.0466 1.4937 -0.8955 H 0 0 6.6751 0.2767 1.1983 H 0 0 5.5518 1.2858 2.1258 H 0 0 6.9544 2.0197 1.3338 H 0 0 6.3247 -0.6413 -1.6384 H 0 0 5.1504 -1.3238 -2.7649 H 0 0 5.6647 -2.2442 -1.3325 H 0 0 1.1365 -6.4445 -1.4116 H 0 0 3.2877 -6.6499 -0.4556 H 0 0 3.3714 -4.8418 -0.0708 H 0 0 -2.5720 -5.0763 -1.1364 H 0 0 -1.3184 -6.0713 -0.3895 H 0 0 -1.4490 -5.9872 -2.1602 H 0 0 2.6231 3.1465 3.8234 H 0 0 1.4434 4.4470 3.9696 H 0 0 2.4518 4.3545 2.5286 H 0 0 -1.5356 3.6164 5.6296 H 0 0 -3.1475 2.4962 3.5176 H 0 0 -4.2123 1.3679 2.7948 H 0 0 -3.8513 5.0080 1.0765 H 0 0 -3.1472 2.9101 -0.6663 H 0 0 -3.9037 2.2428 -2.0838 H 0 0 -1.0776 1.4165 -1.2415 H 0 0 -1.3939 2.8892 -2.1395 H 0 0 -0.5613 0.0244 -4.2753 H 0 0 -6.0020 -0.7327 -0.9889 H 0 0 -5.0480 -1.5631 0.2506 H 0 0 -5.1481 -2.2292 -1.3833 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 173 > 8.1883 > 131.78051 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2304 3.1102 2.0139 C 0 0 -0.4606 2.1472 1.1449 C 0 0 0.5800 1.4829 0.5236 N 0 0 1.8220 1.8709 0.9578 C 0 0 1.5706 2.9629 1.8999 C 0 0 3.0207 1.3697 0.6268 C 0 0 3.1107 0.1529 -0.2114 C 0 0 2.2960 -0.8614 -0.1490 N 0 0 2.7903 -1.7884 -1.0381 C 0 0 3.9762 -1.2223 -1.6617 C 0 0 4.2312 -0.0054 -1.1560 C 0 0 2.2859 -3.0174 -1.2457 C 0 0 1.1580 -3.5170 -0.5399 C 0 0 -0.0112 -2.7951 -0.5903 N 0 0 -0.9990 -3.3982 0.1522 C 0 0 -0.4816 -4.5999 0.6175 C 0 0 0.8875 -4.6693 0.1815 C 0 0 -2.2873 -2.8025 0.2476 C 0 0 -2.5256 -1.4794 0.2593 C 0 0 -1.6486 -0.4322 0.2188 N 0 0 -2.2053 0.8711 -0.1070 C 0 0 3 0 0 0 -3.7099 0.5156 -0.3639 C 0 0 2 0 0 0 -3.9204 -0.8936 0.2798 C 0 0 2 0 0 0 -1.7846 1.9088 0.9478 C 0 0 5.2890 0.9895 -1.4714 C 0 0 6.4970 0.8476 -0.5578 C 0 0 4.7663 -1.9473 -2.6984 C 0 0 1.7818 -5.7548 0.4551 C 0 0 3.1197 -5.7167 0.4931 C 0 0 -1.2048 -5.6201 1.4293 C 0 0 2.6607 3.7253 2.5723 C 0 0 -0.3479 4.1400 2.8731 C 0 0 -0.4705 4.0474 4.0832 O 0 0 -0.6909 5.2145 2.1292 O 0 0 -2.8871 2.6524 1.6649 C 0 0 -3.5392 3.7175 0.8116 C 0 0 -2.6664 4.3426 -0.0131 O 0 0 -4.7224 4.0219 0.8923 O 0 0 -4.0426 0.4412 -1.8806 C 0 0 -4.1018 1.8067 -2.5735 C 0 0 -2.7912 2.2380 -3.1829 C 0 0 -2.6722 3.5890 -3.1515 O 0 0 -1.9565 1.4958 -3.6792 O 0 0 -4.6138 -1.4981 -0.3171 H 0 0 -4.4567 -0.8097 1.7087 C 0 0 -4.4061 1.2353 0.0737 H 0 0 0.4541 0.7878 -0.1951 H 0 0 3.9451 1.7864 1.0094 H 0 0 2.7820 -3.7044 -1.9255 H 0 0 -0.1230 -1.9309 -1.1028 H 0 0 -3.1348 -3.4800 0.3210 H 0 0 -0.6582 -0.5902 0.3341 H 0 0 -1.7544 1.2000 -1.0476 H 0 0 4.8870 2.0063 -1.3967 H 0 0 5.6145 0.8778 -2.5120 H 0 0 6.9544 -0.1427 -0.6583 H 0 0 6.2268 0.9915 0.4932 H 0 0 7.2541 1.5951 -0.8159 H 0 0 5.1407 -2.8979 -2.3041 H 0 0 5.6349 -1.3727 -3.0333 H 0 0 4.1490 -2.1535 -3.5790 H 0 0 1.3236 -6.7147 0.6866 H 0 0 3.6797 -6.6166 0.7276 H 0 0 3.6913 -4.8137 0.3169 H 0 0 -2.1563 -5.2378 1.8112 H 0 0 -0.6037 -5.9237 2.2925 H 0 0 -1.4141 -6.5064 0.8218 H 0 0 3.2713 3.0594 3.1909 H 0 0 2.2748 4.5149 3.2241 H 0 0 3.3092 4.2034 1.8307 H 0 0 -1.0742 5.9322 2.6771 H 0 0 -2.5529 3.1285 2.5865 H 0 0 -3.6586 1.9485 1.9885 H 0 0 -3.1018 5.0441 -0.5427 H 0 0 -5.0411 -0.0055 -1.9779 H 0 0 -3.3496 -0.2363 -2.3936 H 0 0 -4.4575 2.5711 -1.8748 H 0 0 -4.8192 1.7610 -3.4016 H 0 0 -1.8330 3.8905 -3.5603 H 0 0 -5.4040 -0.2613 1.7344 H 0 0 -3.7550 -0.3142 2.3874 H 0 0 -4.6424 -1.8129 2.1089 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 174 > 8.32223000000002 > 131.91444 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2813 3.2349 1.9176 C 0 0 -0.4224 2.2328 1.1052 C 0 0 0.6077 1.5517 0.4849 N 0 0 1.8566 1.9672 0.8701 C 0 0 1.6195 3.0969 1.7704 C 0 0 3.0509 1.4625 0.5297 C 0 0 3.1352 0.2138 -0.2614 C 0 0 2.3222 -0.7985 -0.1565 N 0 0 2.8162 -1.7600 -1.0086 C 0 0 3.9978 -1.2161 -1.6600 C 0 0 4.2516 0.0206 -1.2046 C 0 0 2.3191 -2.9998 -1.1620 C 0 0 1.1945 -3.4791 -0.4362 C 0 0 0.0242 -2.7625 -0.4742 N 0 0 -0.9355 -3.3488 0.3167 C 0 0 -0.3982 -4.5340 0.8081 C 0 0 0.9447 -4.6251 0.3029 C 0 0 -2.2237 -2.7564 0.4381 C 0 0 -2.4735 -1.4359 0.4083 C 0 0 -1.6087 -0.3838 0.2987 N 0 0 -2.1889 0.9019 -0.0557 C 0 0 3 0 0 0 -3.6965 0.5220 -0.2543 C 0 0 2 0 0 0 -3.8721 -0.8610 0.4533 C 0 0 2 0 0 0 -1.7493 1.9806 0.9487 C 0 0 5.3057 1.0043 -1.5646 C 0 0 6.5194 0.8987 -0.6535 C 0 0 4.7848 -1.9788 -2.6717 C 0 0 1.9270 -5.6464 0.5092 C 0 0 1.6990 -6.9489 0.7167 C 0 0 -1.1012 -5.4954 1.7045 C 0 0 2.7195 3.9028 2.3723 C 0 0 -0.2913 4.3040 2.7321 C 0 0 -0.7265 5.3563 2.2959 O 0 0 -0.2600 3.9469 4.0359 O 0 0 -2.8379 2.7491 1.6604 C 0 0 -3.4912 3.7867 0.7759 C 0 0 -2.5984 4.4618 0.0138 O 0 0 -4.6907 4.0309 0.7826 O 0 0 -4.0704 0.3826 -1.7567 C 0 0 -4.1881 1.7202 -2.4949 C 0 0 -2.8989 2.1811 -3.1264 C 0 0 -2.7936 3.5321 -3.0697 O 0 0 -2.0680 1.4579 -3.6562 O 0 0 -4.5803 -1.4950 -0.0937 H 0 0 -4.3593 -0.7220 1.8954 C 0 0 -4.3881 1.2517 0.1736 H 0 0 0.4701 0.8304 -0.2051 H 0 0 3.9796 1.9035 0.8726 H 0 0 2.8216 -3.7127 -1.8099 H 0 0 -0.1049 -1.9106 -1.0031 H 0 0 -3.0626 -3.4368 0.5664 H 0 0 -0.6141 -0.5290 0.3907 H 0 0 -1.7693 1.2016 -1.0202 H 0 0 4.9026 2.0227 -1.5267 H 0 0 5.6248 0.8533 -2.6022 H 0 0 6.9773 -0.0942 -0.7187 H 0 0 6.2552 1.0822 0.3929 H 0 0 7.2739 1.6366 -0.9444 H 0 0 5.6475 -1.4134 -3.0367 H 0 0 4.1625 -2.2247 -3.5385 H 0 0 5.1680 -2.9100 -2.2413 H 0 0 2.9714 -5.3424 0.4602 H 0 0 2.5333 -7.6313 0.8450 H 0 0 0.7036 -7.3748 0.7457 H 0 0 -1.9429 -5.0223 2.2205 H 0 0 -0.4268 -5.8770 2.4773 H 0 0 -1.4908 -6.3385 1.1258 H 0 0 3.3529 3.2752 3.0078 H 0 0 2.3431 4.7223 2.9920 H 0 0 3.3434 4.3471 1.5896 H 0 0 -0.6368 4.6431 4.6153 H 0 0 -2.4918 3.2523 2.5632 H 0 0 -3.6086 2.0615 2.0185 H 0 0 -3.0326 5.1473 -0.5373 H 0 0 -5.0582 -0.0942 -1.8099 H 0 0 -3.3727 -0.2927 -2.2662 H 0 0 -4.5722 2.4928 -1.8205 H 0 0 -4.9077 1.6195 -3.3163 H 0 0 -1.9676 3.8517 -3.4914 H 0 0 -5.3114 -0.1825 1.9310 H 0 0 -3.6405 -0.1907 2.5277 H 0 0 -4.5194 -1.7091 2.3437 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 175 > 8.41096000000002 > 132.00317 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5445 3.4084 1.6535 C 0 0 -0.1889 2.3862 0.8943 C 0 0 0.8182 1.6232 0.3307 N 0 0 2.0789 2.0185 0.7104 C 0 0 1.8761 3.2164 1.5285 C 0 0 3.2689 1.4528 0.4635 C 0 0 3.3729 0.1259 -0.1796 C 0 0 2.4927 -0.8267 -0.0728 N 0 0 3.0527 -1.9164 -0.6977 C 0 0 4.3469 -1.5171 -1.2274 C 0 0 4.5936 -0.2322 -0.9283 C 0 0 2.5152 -3.1469 -0.7431 C 0 0 1.2522 -3.4639 -0.1732 C 0 0 0.1714 -2.6792 -0.4904 N 0 0 -0.9733 -3.1777 0.0804 C 0 0 -0.6274 -4.3096 0.8055 C 0 0 0.7860 -4.5004 0.6225 C 0 0 -2.2129 -2.5727 -0.2465 C 0 0 -2.4386 -1.2478 -0.2207 C 0 0 -1.6226 -0.2318 0.2137 N 0 0 -2.0355 1.0996 -0.1965 C 0 0 3 0 0 0 -3.5650 0.8775 -0.3939 C 0 0 2 0 0 0 -3.7004 -0.6225 -0.7983 C 0 0 2 0 0 0 -1.5256 2.1737 0.7746 C 0 0 5.7628 0.6399 -1.2165 C 0 0 5.4740 1.6361 -2.3300 C 0 0 5.2221 -2.4509 -1.9939 C 0 0 1.6406 -5.5303 1.1324 C 0 0 1.2948 -6.7865 1.4387 C 0 0 -1.5724 -5.1472 1.5955 C 0 0 2.9952 4.0180 2.1019 C 0 0 0.0164 4.5405 2.4099 C 0 0 -0.1563 4.5524 3.6170 O 0 0 -0.2117 5.5772 1.5721 O 0 0 -2.5547 2.9789 1.5398 C 0 0 -2.7434 2.4779 2.9541 C 0 0 -2.7734 1.1262 3.0312 O 0 0 -2.9133 3.2098 3.9207 O 0 0 -4.2600 1.8403 -1.3795 C 0 0 -3.6394 1.9432 -2.7756 C 0 0 -4.4744 2.8033 -3.6942 C 0 0 -3.9276 2.8230 -4.9371 O 0 0 -5.4913 3.4091 -3.3918 O 0 0 -3.6620 -0.7320 -1.8878 H 0 0 -5.0074 -1.2260 -0.2845 C 0 0 -4.0719 0.9843 0.5749 H 0 0 0.6496 0.8126 -0.2454 H 0 0 4.1907 1.9003 0.8180 H 0 0 3.0685 -3.9682 -1.1900 H 0 0 0.2068 -1.8721 -1.0991 H 0 0 -2.9923 -3.2409 -0.6026 H 0 0 -0.7096 -0.4330 0.6003 H 0 0 -1.5761 1.2935 -1.1734 H 0 0 6.6305 0.0361 -1.5038 H 0 0 6.0673 1.1750 -0.3105 H 0 0 4.6526 2.3099 -2.0660 H 0 0 5.2076 1.1225 -3.2601 H 0 0 6.3598 2.2490 -2.5255 H 0 0 5.5373 -3.2892 -1.3637 H 0 0 6.1267 -1.9623 -2.3669 H 0 0 4.6907 -2.8501 -2.8646 H 0 0 2.6925 -5.2780 1.2572 H 0 0 2.0443 -7.4806 1.8056 H 0 0 0.2876 -7.1661 1.3202 H 0 0 -1.1266 -5.4483 2.5486 H 0 0 -1.8480 -6.0443 1.0325 H 0 0 -2.4921 -4.6007 1.8293 H 0 0 2.6396 4.8849 2.6669 H 0 0 3.6458 4.3941 1.3054 H 0 0 3.5962 3.4082 2.7846 H 0 0 -0.5556 6.3632 2.0476 H 0 0 -3.5350 2.9917 1.0648 H 0 0 -2.2754 4.0335 1.5779 H 0 0 -2.9262 0.8154 3.9489 H 0 0 -4.2836 2.8475 -0.9479 H 0 0 -5.3114 1.5403 -1.4746 H 0 0 -3.5541 0.9551 -3.2360 H 0 0 -2.6471 2.4011 -2.7163 H 0 0 -4.4487 3.3780 -5.5556 H 0 0 -5.8696 -0.6616 -0.6540 H 0 0 -5.0464 -1.2256 0.8105 H 0 0 -5.1265 -2.2604 -0.6227 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 176 > 8.41919000000001 > 132.0114 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5108 3.3655 1.9075 C 0 0 -0.2309 2.3719 1.1079 C 0 0 0.7609 1.4985 0.7015 N 0 0 2.0280 1.8936 1.0679 C 0 0 1.8351 3.0956 1.8806 C 0 0 3.2203 1.3523 0.7754 C 0 0 3.3201 0.0975 0.0060 C 0 0 2.4568 -0.8716 0.0527 N 0 0 2.9479 -1.8520 -0.7751 C 0 0 4.2082 -1.3784 -1.3264 C 0 0 4.4937 -0.1564 -0.8492 C 0 0 2.3599 -3.0365 -1.0163 C 0 0 1.1204 -3.4655 -0.4533 C 0 0 0.2670 -2.5438 0.1109 N 0 0 -0.9180 -3.1153 0.4909 C 0 0 -0.8144 -4.4749 0.2261 C 0 0 0.4814 -4.6938 -0.3555 C 0 0 -1.9445 -2.3303 1.0804 C 0 0 -2.1621 -1.0160 0.8942 C 0 0 -1.5263 -0.0820 0.1048 N 0 0 -2.2211 1.1968 -0.0341 C 0 0 3 0 0 0 -3.6587 0.7696 0.4228 C 0 0 2 0 0 0 -3.3939 -0.3440 1.4801 C 0 0 2 0 0 0 -1.5485 2.3436 0.7692 C 0 0 5.6240 0.7668 -1.1289 C 0 0 6.7554 0.6054 -0.1251 C 0 0 5.0273 -2.1837 -2.2778 C 0 0 0.9853 -5.9666 -0.7763 C 0 0 2.2552 -6.3863 -0.7084 C 0 0 -1.8440 -5.5187 0.4984 C 0 0 2.9533 3.7767 2.5975 C 0 0 -0.0286 4.3885 2.8044 C 0 0 -0.6917 4.1547 3.8019 O 0 0 0.2953 5.6204 2.3503 O 0 0 -2.4796 3.5151 1.0577 C 0 0 -3.0322 4.1304 -0.2061 C 0 0 -2.0498 4.4399 -1.0880 O 0 0 -4.2151 4.3787 -0.3929 O 0 0 -4.5073 0.1756 -0.7420 C 0 0 -5.0446 1.2052 -1.7376 C 0 0 -4.0988 1.5584 -2.8556 C 0 0 -3.6875 0.4576 -3.5302 O 0 0 -3.7773 2.6986 -3.1586 O 0 0 -4.2441 -1.0359 1.5257 H 0 0 -3.1439 0.1950 2.8874 C 0 0 -4.2448 1.5796 0.8626 H 0 0 0.5944 0.7229 0.0807 H 0 0 4.1472 1.8040 1.1100 H 0 0 2.8525 -3.7357 -1.6863 H 0 0 0.4864 -1.5643 0.2195 H 0 0 -2.6541 -2.8701 1.7048 H 0 0 -0.8639 -0.3837 -0.5977 H 0 0 -2.2125 1.4948 -1.0851 H 0 0 5.2743 1.8053 -1.1290 H 0 0 6.0158 0.5895 -2.1371 H 0 0 7.1667 -0.4094 -0.1536 H 0 0 6.4199 0.8071 0.8972 H 0 0 7.5664 1.3033 -0.3571 H 0 0 5.3063 -3.1435 -1.8302 H 0 0 5.9556 -1.6763 -2.5566 H 0 0 4.4690 -2.3773 -3.1997 H 0 0 0.2559 -6.6836 -1.1476 H 0 0 2.5156 -7.3864 -1.0398 H 0 0 3.0548 -5.7710 -0.3120 H 0 0 -2.7847 -5.0871 0.8521 H 0 0 -1.4839 -6.2149 1.2628 H 0 0 -2.0656 -6.0855 -0.4117 H 0 0 3.4898 3.0691 3.2386 H 0 0 2.6065 4.5907 3.2403 H 0 0 3.6627 4.2042 1.8813 H 0 0 -0.0625 6.3282 2.9276 H 0 0 -2.0124 4.3495 1.5735 H 0 0 -3.3024 3.2040 1.7072 H 0 0 -2.4064 4.8620 -1.8984 H 0 0 -5.3846 -0.3097 -0.2936 H 0 0 -3.9550 -0.6159 -1.2614 H 0 0 -5.3432 2.1221 -1.2203 H 0 0 -5.9505 0.8114 -2.2156 H 0 0 -3.0932 0.6871 -4.2761 H 0 0 -3.9915 0.8019 3.2223 H 0 0 -2.2401 0.8064 2.9567 H 0 0 -3.0267 -0.6329 3.5958 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 177 > 8.50154000000001 > 132.09375 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2612 3.0656 2.1094 C 0 0 -0.4179 2.1203 1.2123 C 0 0 0.6313 1.4458 0.6165 N 0 0 1.8656 1.8144 1.0879 C 0 0 1.6021 2.9022 2.0311 C 0 0 3.0662 1.2984 0.7882 C 0 0 3.1606 0.0850 -0.0543 C 0 0 2.3367 -0.9225 -0.0065 N 0 0 2.8425 -1.8558 -0.8821 C 0 0 4.0502 -1.3038 -1.4768 C 0 0 4.2939 -0.0792 -0.9833 C 0 0 2.3313 -3.0809 -1.0970 C 0 0 1.1799 -3.5652 -0.4188 C 0 0 0.0217 -2.8284 -0.4998 N 0 0 -0.9918 -3.4160 0.2199 C 0 0 -0.5020 -4.6234 0.7001 C 0 0 0.8763 -4.7124 0.2972 C 0 0 -2.2740 -2.8029 0.2828 C 0 0 -2.4961 -1.4770 0.2797 C 0 0 -1.6061 -0.4404 0.2512 N 0 0 -2.1401 0.8682 -0.0942 C 0 0 3 0 0 0 -3.6410 0.5259 -0.3898 C 0 0 2 0 0 0 -3.8835 -0.8741 0.2638 C 0 0 2 0 0 0 -1.7386 1.9035 0.9714 C 0 0 5.3925 0.8891 -1.2385 C 0 0 4.9542 2.0236 -2.1527 C 0 0 4.8569 -2.0458 -2.4886 C 0 0 1.7486 -5.8098 0.5941 C 0 0 3.0858 -5.7916 0.6611 C 0 0 -1.2587 -5.6318 1.4958 C 0 0 2.6819 3.6402 2.7460 C 0 0 -0.3271 4.0823 2.9768 C 0 0 -0.5484 3.9364 4.1675 O 0 0 -0.5557 5.2094 2.2677 O 0 0 -2.8522 2.6646 1.6519 C 0 0 -3.4539 3.7330 0.7681 C 0 0 -2.5162 4.4555 0.1116 O 0 0 -4.6544 3.9596 0.6906 O 0 0 -3.9265 0.4349 -1.9148 C 0 0 -3.9983 1.7913 -2.6214 C 0 0 -2.6694 2.3207 -3.0909 C 0 0 -2.0824 1.4766 -3.9739 O 0 0 -2.1884 3.3925 -2.7519 O 0 0 -4.5712 -1.4764 -0.3418 H 0 0 -4.4502 -0.7701 1.6796 C 0 0 -4.3427 1.2568 0.0187 H 0 0 0.5167 0.7592 -0.1121 H 0 0 3.9852 1.6975 1.2012 H 0 0 2.8374 -3.7759 -1.7609 H 0 0 -0.0661 -1.9643 -1.0172 H 0 0 -3.1315 -3.4692 0.3418 H 0 0 -0.6206 -0.6087 0.3913 H 0 0 -1.6593 1.1864 -1.0242 H 0 0 6.2511 0.3829 -1.6933 H 0 0 5.7620 1.2985 -0.2919 H 0 0 4.1362 2.6033 -1.7130 H 0 0 4.6180 1.6419 -3.1228 H 0 0 5.7905 2.7072 -2.3313 H 0 0 5.2660 -2.9650 -2.0564 H 0 0 5.6983 -1.4559 -2.8633 H 0 0 4.2402 -2.3116 -3.3538 H 0 0 1.2713 -6.7620 0.8188 H 0 0 3.6270 -6.6988 0.9109 H 0 0 3.6747 -4.8980 0.4941 H 0 0 -2.2107 -5.2332 1.8595 H 0 0 -0.6804 -5.9470 2.3705 H 0 0 -1.4713 -6.5135 0.8829 H 0 0 3.2656 2.9575 3.3723 H 0 0 2.2872 4.4254 3.3978 H 0 0 3.3579 4.1200 2.0304 H 0 0 -0.9422 5.9196 2.8230 H 0 0 -2.5461 3.1417 2.5825 H 0 0 -3.6455 1.9758 1.9540 H 0 0 -2.9174 5.1592 -0.4416 H 0 0 -4.9100 -0.0365 -2.0425 H 0 0 -3.2002 -0.2276 -2.4003 H 0 0 -4.4689 2.5423 -1.9777 H 0 0 -4.6327 1.7083 -3.5126 H 0 0 -1.2236 1.8246 -4.2958 H 0 0 -5.3895 -0.2074 1.6795 H 0 0 -3.7565 -0.2799 2.3702 H 0 0 -4.6600 -1.7670 2.0833 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 178 > 8.53290000000001 > 132.12511 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3988 2.8186 2.7715 C 0 0 -0.9908 1.7860 1.9001 C 0 0 0.1162 1.2367 1.2720 N 0 0 1.3077 1.8127 1.6530 C 0 0 0.9424 2.8470 2.6235 C 0 0 2.5751 1.5549 1.2976 C 0 0 2.9819 0.4606 0.3918 C 0 0 2.2461 -0.5500 0.0372 N 0 0 3.0641 -1.3493 -0.7299 C 0 0 4.3676 -0.7146 -0.8183 C 0 0 4.3654 0.4394 -0.1350 C 0 0 2.7224 -2.5301 -1.2713 C 0 0 1.4261 -3.1000 -1.1638 C 0 0 0.3362 -2.2708 -1.2885 N 0 0 -0.8255 -2.9948 -1.2965 C 0 0 -0.4938 -4.3308 -1.1445 C 0 0 0.9378 -4.3932 -1.0438 C 0 0 -2.0372 -2.3165 -1.5490 C 0 0 -2.4691 -1.2559 -0.8489 C 0 0 -1.9383 -0.6200 0.2588 N 0 0 -2.8498 0.3571 0.8288 C 0 0 3 0 0 0 -3.6663 0.7774 -0.4304 C 0 0 2 0 0 0 -3.7712 -0.5545 -1.2216 C 0 0 2 0 0 0 -2.2978 1.4530 1.7411 C 0 0 5.4433 1.4403 0.0896 C 0 0 5.2573 2.6851 -0.7659 C 0 0 5.4988 -1.3064 -1.5911 C 0 0 1.6986 -5.5978 -0.8963 C 0 0 2.9080 -5.7252 -0.3357 C 0 0 -1.4418 -5.4793 -1.1110 C 0 0 1.9397 3.7194 3.3133 C 0 0 -1.0361 3.7201 3.7291 C 0 0 -1.3096 3.4294 4.8822 O 0 0 -1.2232 4.9325 3.1620 O 0 0 -3.4246 2.0625 2.5740 C 0 0 -4.2104 3.1299 1.8530 C 0 0 -3.4443 4.1979 1.5329 O 0 0 -5.4060 3.0568 1.6035 O 0 0 -3.0949 1.9463 -1.2786 C 0 0 -1.7007 1.8175 -1.8972 C 0 0 -1.6734 1.0801 -3.2127 C 0 0 -0.5006 0.4134 -3.3602 O 0 0 -2.5524 1.1006 -4.0614 O 0 0 -3.8390 -0.3701 -2.2981 H 0 0 -4.9949 -1.3735 -0.7986 C 0 0 -4.6688 1.0934 -0.1152 H 0 0 0.0616 0.4895 0.5975 H 0 0 3.3804 2.1462 1.7196 H 0 0 3.4638 -3.1108 -1.8133 H 0 0 0.3884 -1.2694 -1.4223 H 0 0 -2.6514 -2.6989 -2.3608 H 0 0 -1.2025 -1.0662 0.7923 H 0 0 -3.5170 -0.2410 1.4673 H 0 0 6.4235 1.0061 -0.1361 H 0 0 5.4899 1.7181 1.1482 H 0 0 4.3169 3.1966 -0.5372 H 0 0 5.2579 2.4346 -1.8322 H 0 0 6.0746 3.3909 -0.5856 H 0 0 5.7946 -2.2703 -1.1637 H 0 0 6.3837 -0.6640 -1.5948 H 0 0 5.2120 -1.4618 -2.6368 H 0 0 1.2306 -6.5160 -1.2466 H 0 0 3.3745 -6.7031 -0.2706 H 0 0 3.4538 -4.8885 0.0838 H 0 0 -2.4807 -5.1449 -1.0285 H 0 0 -1.2339 -6.1254 -0.2520 H 0 0 -1.3484 -6.0743 -2.0251 H 0 0 2.6532 3.1141 3.8824 H 0 0 1.4739 4.4146 4.0180 H 0 0 2.4936 4.3202 2.5842 H 0 0 -1.6329 5.5692 3.7856 H 0 0 -3.1031 2.4614 3.5335 H 0 0 -4.1345 1.2752 2.8609 H 0 0 -3.9597 4.8937 1.0722 H 0 0 -3.0793 2.8409 -0.6492 H 0 0 -3.8216 2.1665 -2.0715 H 0 0 -0.9990 1.3568 -1.2026 H 0 0 -1.3156 2.8221 -2.1123 H 0 0 -0.4561 -0.0615 -4.2172 H 0 0 -5.9155 -0.8123 -0.9915 H 0 0 -4.9752 -1.6325 0.2652 H 0 0 -5.0531 -2.3087 -1.3660 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 179 > 8.56828000000002 > 132.16049 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6414 3.1662 2.2975 C 0 0 -0.1542 2.3483 1.3721 C 0 0 0.8039 1.6498 0.6633 N 0 0 2.0854 1.8767 1.0963 C 0 0 1.9594 2.9072 2.1295 C 0 0 3.2219 1.2884 0.6964 C 0 0 3.1728 0.1363 -0.2324 C 0 0 2.2604 -0.7933 -0.2220 N 0 0 2.6423 -1.6977 -1.1864 C 0 0 3.8657 -1.2066 -1.8014 C 0 0 4.2524 -0.0619 -1.2161 C 0 0 2.0134 -2.8534 -1.4623 C 0 0 0.8506 -3.2804 -0.7648 C 0 0 -0.2509 -2.4615 -0.7569 N 0 0 -1.2605 -3.0067 0.0011 C 0 0 -0.8331 -4.2631 0.4173 C 0 0 0.5000 -4.4416 -0.0930 C 0 0 -2.4874 -2.3033 0.1593 C 0 0 -2.5964 -0.9667 0.2574 C 0 0 -1.6159 -0.0135 0.2694 N 0 0 -2.0386 1.3614 0.0688 C 0 0 3 0 0 0 -3.5731 1.1821 -0.1885 C 0 0 2 0 0 0 -3.9289 -0.2482 0.3213 C 0 0 2 0 0 0 -1.4993 2.2444 1.2065 C 0 0 5.3965 0.8468 -1.4888 C 0 0 6.5980 0.5337 -0.6100 C 0 0 4.5534 -1.9248 -2.9134 C 0 0 1.3936 -5.5517 0.0527 C 0 0 1.0640 -6.8351 0.2420 C 0 0 -1.6232 -5.2100 1.2547 C 0 0 3.1327 3.5192 2.8151 C 0 0 0.1700 4.2019 3.2149 C 0 0 -0.2060 5.3115 2.8764 O 0 0 0.2147 3.7426 4.4858 O 0 0 -2.5006 2.9938 2.0542 C 0 0 -2.9067 4.3391 1.4913 C 0 0 -2.6744 4.4644 0.1642 O 0 0 -3.4341 5.2172 2.1635 O 0 0 -3.9307 1.3736 -1.6869 C 0 0 -3.3021 0.3877 -2.6771 C 0 0 -3.6708 0.7203 -4.1030 C 0 0 -3.0854 -0.1623 -4.9531 O 0 0 -4.3880 1.6393 -4.4686 O 0 0 -4.6734 -0.7200 -0.3305 H 0 0 -4.4731 -0.2384 1.7498 C 0 0 -4.1711 1.9320 0.3372 H 0 0 0.5952 1.0269 -0.1011 H 0 0 4.1901 1.5783 1.0877 H 0 0 2.4258 -3.5410 -2.1957 H 0 0 -0.3010 -1.5679 -1.2274 H 0 0 -3.3940 -2.9023 0.2012 H 0 0 -0.6454 -0.2797 0.3539 H 0 0 -1.5797 1.7466 -0.8513 H 0 0 5.0934 1.8897 -1.3414 H 0 0 5.6963 0.7735 -2.5405 H 0 0 6.9639 -0.4833 -0.7878 H 0 0 6.3557 0.6255 0.4537 H 0 0 7.4151 1.2285 -0.8296 H 0 0 4.8423 -2.9340 -2.6016 H 0 0 5.4653 -1.4131 -3.2354 H 0 0 3.8960 -2.0041 -3.7857 H 0 0 2.4586 -5.3386 -0.0271 H 0 0 1.8423 -7.5871 0.3262 H 0 0 0.0391 -7.1795 0.3006 H 0 0 -2.4484 -4.7052 1.7668 H 0 0 -0.9964 -5.6645 2.0286 H 0 0 -2.0492 -6.0032 0.6325 H 0 0 3.6890 2.7608 3.3757 H 0 0 2.8389 4.3004 3.5225 H 0 0 3.8086 3.9781 2.0861 H 0 0 -0.0954 4.4158 5.1284 H 0 0 -2.1053 3.1579 3.0600 H 0 0 -3.4057 2.4049 2.2159 H 0 0 -2.9675 5.3353 -0.1791 H 0 0 -3.6563 2.3970 -1.9762 H 0 0 -5.0233 1.3202 -1.7870 H 0 0 -3.6553 -0.6286 -2.4770 H 0 0 -2.2104 0.4117 -2.6048 H 0 0 -3.3065 0.0318 -5.8888 H 0 0 -5.3663 0.3912 1.8185 H 0 0 -3.7370 0.1312 2.4709 H 0 0 -4.7552 -1.2503 2.0617 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 180 > 8.62280000000001 > 132.21501 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5115 3.4068 1.6470 C 0 0 -0.2104 2.3847 0.8757 C 0 0 0.8069 1.6071 0.3538 N 0 0 2.0622 2.0165 0.7289 C 0 0 1.8460 3.2127 1.5447 C 0 0 3.2513 1.4616 0.4544 C 0 0 3.3346 0.1591 -0.2424 C 0 0 2.4668 -0.8059 -0.1377 N 0 0 2.9823 -1.8477 -0.8735 C 0 0 4.2385 -1.4057 -1.4584 C 0 0 4.5134 -0.1501 -1.0729 C 0 0 2.4404 -3.0727 -0.9802 C 0 0 1.2337 -3.4534 -0.3318 C 0 0 0.1168 -2.6682 -0.4824 N 0 0 -0.9532 -3.2096 0.1891 C 0 0 -0.5251 -4.3967 0.7715 C 0 0 0.8572 -4.5597 0.4154 C 0 0 -2.2275 -2.5870 0.1087 C 0 0 -2.4426 -1.2602 0.1051 C 0 0 -1.5579 -0.2276 0.2348 N 0 0 -2.0071 1.0630 -0.2562 C 0 0 3 0 0 0 -3.5296 0.8085 -0.5325 C 0 0 2 0 0 0 -3.8157 -0.6698 -0.1180 C 0 0 2 0 0 0 -1.5416 2.1965 0.6734 C 0 0 5.6406 0.7571 -1.4124 C 0 0 6.7716 0.6675 -0.3989 C 0 0 5.0682 -2.2752 -2.3419 C 0 0 1.7633 -5.6186 0.7454 C 0 0 1.4537 -6.9020 0.9660 C 0 0 -1.3682 -5.3030 1.6016 C 0 0 2.9582 3.9955 2.1555 C 0 0 -0.0301 4.5016 2.4476 C 0 0 -0.0967 5.6636 2.0826 O 0 0 -0.4112 4.0350 3.6573 O 0 0 -2.6088 3.1085 1.2344 C 0 0 -3.3359 2.5070 2.4149 C 0 0 -2.5156 1.8115 3.2379 O 0 0 -4.5281 2.6739 2.6372 O 0 0 -3.8802 1.0199 -2.0222 C 0 0 -3.7676 2.4783 -2.4576 C 0 0 -4.1276 2.6211 -3.9111 C 0 0 -5.4654 2.7686 -4.0711 O 0 0 -3.3272 2.5834 -4.8345 O 0 0 -4.3382 -1.2061 -0.9200 H 0 0 -4.6655 -0.7441 1.1513 C 0 0 -4.1847 1.4684 0.0407 H 0 0 0.6555 0.8297 -0.2699 H 0 0 4.1798 1.9086 0.7906 H 0 0 2.9621 -3.8509 -1.5307 H 0 0 0.0842 -1.8189 -1.0304 H 0 0 -3.0853 -3.2509 0.0277 H 0 0 -0.5906 -0.4142 0.4609 H 0 0 -1.5101 1.2323 -1.2212 H 0 0 5.2869 1.7921 -1.4811 H 0 0 6.0338 0.5151 -2.4065 H 0 0 7.1859 -0.3457 -0.3575 H 0 0 6.4343 0.9372 0.6070 H 0 0 7.5809 1.3503 -0.6767 H 0 0 5.3692 -3.1866 -1.8146 H 0 0 5.9844 -1.7764 -2.6714 H 0 0 4.5080 -2.5595 -3.2388 H 0 0 2.8211 -5.3644 0.7911 H 0 0 2.2378 -7.6168 1.1945 H 0 0 0.4409 -7.2814 0.9094 H 0 0 -2.2428 -4.7811 2.0034 H 0 0 -0.8052 -5.6889 2.4571 H 0 0 -1.7247 -6.1459 1.0016 H 0 0 3.5528 3.3640 2.8240 H 0 0 2.5962 4.8428 2.7454 H 0 0 3.6170 4.3965 1.3781 H 0 0 -0.7697 4.7472 4.2287 H 0 0 -3.3358 3.3516 0.4529 H 0 0 -2.2289 4.0794 1.5489 H 0 0 -2.9964 1.4488 4.0121 H 0 0 -4.9094 0.6802 -2.1984 H 0 0 -3.2408 0.3907 -2.6552 H 0 0 -2.7515 2.8656 -2.3282 H 0 0 -4.4242 3.1230 -1.8622 H 0 0 -5.7135 2.8484 -5.0168 H 0 0 -5.6241 -0.2355 1.0037 H 0 0 -4.1628 -0.2817 2.0067 H 0 0 -4.8800 -1.7850 1.4173 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 181 > 8.70331000000002 > 132.29552 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6363 3.1587 2.2628 C 0 0 -0.1649 2.3022 1.3775 C 0 0 0.7905 1.5996 0.6684 N 0 0 2.0768 1.8642 1.0638 C 0 0 1.9547 2.9211 2.0698 C 0 0 3.2161 1.2892 0.6529 C 0 0 3.1752 0.1188 -0.2527 C 0 0 2.2769 -0.8240 -0.2208 N 0 0 2.6645 -1.7369 -1.1750 C 0 0 3.8786 -1.2397 -1.8033 C 0 0 4.2520 -0.0802 -1.2398 C 0 0 2.0503 -2.9042 -1.4357 C 0 0 0.9016 -3.3495 -0.7270 C 0 0 -0.2013 -2.5289 -0.6941 N 0 0 -1.2223 -3.0995 0.0292 C 0 0 -0.7983 -4.3679 0.4022 C 0 0 0.5506 -4.5206 -0.0734 C 0 0 -2.4557 -2.4099 0.1898 C 0 0 -2.5816 -1.0769 0.3113 C 0 0 -1.6164 -0.1090 0.3469 N 0 0 -2.0571 1.2580 0.1307 C 0 0 3 0 0 0 -3.5943 1.0633 -0.0982 C 0 0 2 0 0 0 -3.9249 -0.3817 0.3830 C 0 0 2 0 0 0 -1.5110 2.1738 1.2381 C 0 0 5.3843 0.8365 -1.5331 C 0 0 6.5985 0.5405 -0.6656 C 0 0 4.5751 -1.9690 -2.9023 C 0 0 1.3551 -5.6929 0.1043 C 0 0 2.6919 -5.7696 0.1065 C 0 0 -1.5889 -5.3774 1.1628 C 0 0 3.1320 3.5778 2.7058 C 0 0 0.1690 4.2087 3.1656 C 0 0 -0.2494 5.2978 2.8102 O 0 0 0.2666 3.7854 4.4461 O 0 0 -2.5171 2.9278 2.0751 C 0 0 -3.1283 4.1098 1.3547 C 0 0 -2.2677 4.7149 0.5025 O 0 0 -4.2665 4.5128 1.5581 O 0 0 -3.9872 1.2908 -1.5804 C 0 0 -3.3698 0.3398 -2.6050 C 0 0 -3.7592 0.7539 -3.9986 C 0 0 -4.9751 0.2576 -4.3341 O 0 0 -3.0839 1.4646 -4.7291 O 0 0 -4.6610 -0.8549 -0.2773 H 0 0 -4.4713 -0.4031 1.8111 C 0 0 -4.1921 1.7856 0.4633 H 0 0 0.5768 0.9500 -0.0718 H 0 0 4.1855 1.6111 1.0151 H 0 0 2.4678 -3.5889 -2.1686 H 0 0 -0.2505 -1.6247 -1.1438 H 0 0 -3.3566 -3.0186 0.2141 H 0 0 -0.6426 -0.3615 0.4341 H 0 0 -1.6160 1.6293 -0.8037 H 0 0 5.0746 1.8782 -1.3919 H 0 0 5.6722 0.7561 -2.5876 H 0 0 6.9656 -0.4778 -0.8336 H 0 0 6.3688 0.6468 0.3995 H 0 0 7.4106 1.2344 -0.9053 H 0 0 4.8775 -2.9683 -2.5719 H 0 0 5.4803 -1.4515 -3.2336 H 0 0 3.9186 -2.0727 -3.7725 H 0 0 0.8220 -6.6243 0.2867 H 0 0 3.1783 -6.7268 0.2667 H 0 0 3.3344 -4.9080 -0.0278 H 0 0 -2.4969 -4.9441 1.5932 H 0 0 -0.9986 -5.7881 1.9884 H 0 0 -1.8845 -6.1998 0.5035 H 0 0 3.7185 2.8486 3.2743 H 0 0 2.8409 4.3749 3.3964 H 0 0 3.7789 4.0279 1.9454 H 0 0 -0.0433 4.4660 5.0808 H 0 0 -2.1008 3.2914 3.0150 H 0 0 -3.3217 2.2526 2.3799 H 0 0 -2.6728 5.4943 0.0658 H 0 0 -3.7328 2.3248 -1.8499 H 0 0 -5.0810 1.2277 -1.6584 H 0 0 -3.6888 -0.6961 -2.4493 H 0 0 -2.2759 0.3412 -2.5586 H 0 0 -5.2454 0.5331 -5.2359 H 0 0 -5.3786 0.2053 1.8864 H 0 0 -3.7450 -0.0247 2.5377 H 0 0 -4.7308 -1.4250 2.1095 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 182 > 8.71018000000001 > 132.30239 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2048 3.1066 2.0668 C 0 0 -0.4450 2.1467 1.1645 C 0 0 0.6228 1.4980 0.5736 N 0 0 1.8439 1.8876 1.0615 C 0 0 1.5494 2.9715 2.0005 C 0 0 3.0568 1.3896 0.7824 C 0 0 3.1874 0.1708 -0.0485 C 0 0 2.3683 -0.8419 -0.0245 N 0 0 2.9187 -1.7822 -0.8651 C 0 0 4.1459 -1.2270 -1.4168 C 0 0 4.3580 0.0062 -0.9307 C 0 0 2.4329 -3.0168 -1.0835 C 0 0 1.2560 -3.5104 -0.4562 C 0 0 0.0905 -2.7950 -0.5756 N 0 0 -0.9297 -3.4012 0.1186 C 0 0 -0.4312 -4.5948 0.6295 C 0 0 0.9515 -4.6694 0.2415 C 0 0 -2.2248 -2.8130 0.1404 C 0 0 -2.4672 -1.4909 0.1577 C 0 0 -1.5910 -0.4435 0.1938 N 0 0 -2.1242 0.8622 -0.1584 C 0 0 3 0 0 0 -3.6129 0.5183 -0.5038 C 0 0 2 0 0 0 -3.8613 -0.9075 0.0900 C 0 0 2 0 0 0 -1.7583 1.8925 0.9225 C 0 0 5.4581 0.9806 -1.1554 C 0 0 5.0472 2.1021 -2.0980 C 0 0 5.0007 -1.9739 -2.3848 C 0 0 1.9213 -5.6875 0.5139 C 0 0 1.6884 -6.9905 0.7125 C 0 0 -1.2061 -5.5766 1.4404 C 0 0 2.6064 3.7361 2.7212 C 0 0 -0.4133 4.1199 2.9174 C 0 0 -0.5974 4.0007 4.1173 O 0 0 -0.7134 5.2123 2.1816 O 0 0 -2.8942 2.5950 1.6283 C 0 0 -3.5461 3.6699 0.7884 C 0 0 -2.6554 4.3783 0.0560 O 0 0 -4.7458 3.9136 0.8069 O 0 0 -3.8603 0.4857 -2.0371 C 0 0 -3.8938 1.8677 -2.6964 C 0 0 -2.5489 2.3690 -3.1533 C 0 0 -1.9985 1.5416 -4.0752 O 0 0 -2.0260 3.4068 -2.7733 O 0 0 -4.5060 -1.4996 -0.5705 H 0 0 -4.5029 -0.8601 1.4765 C 0 0 -4.3300 1.2280 -0.0847 H 0 0 0.5276 0.7967 -0.1441 H 0 0 3.9617 1.8052 1.2103 H 0 0 2.9803 -3.7155 -1.7102 H 0 0 0.0019 -1.9315 -1.0939 H 0 0 -3.0715 -3.4955 0.1476 H 0 0 -0.6072 -0.6044 0.3558 H 0 0 -1.6171 1.1852 -1.0728 H 0 0 6.3369 0.4763 -1.5720 H 0 0 5.7892 1.4026 -0.2003 H 0 0 4.2064 2.6778 -1.6980 H 0 0 4.7549 1.7078 -3.0773 H 0 0 5.8838 2.7921 -2.2492 H 0 0 5.4035 -2.8811 -1.9224 H 0 0 5.8488 -1.3787 -2.7352 H 0 0 4.4217 -2.2604 -3.2692 H 0 0 2.9652 -5.3788 0.5324 H 0 0 2.5172 -7.6661 0.8986 H 0 0 0.6966 -7.4237 0.6807 H 0 0 -0.6088 -5.9521 2.2771 H 0 0 -1.5177 -6.4215 0.8182 H 0 0 -2.1067 -5.1242 1.8680 H 0 0 3.1958 3.0702 3.3601 H 0 0 2.1899 4.5196 3.3613 H 0 0 3.2812 4.2228 2.0094 H 0 0 -1.1214 5.9197 2.7249 H 0 0 -2.5947 3.0516 2.5721 H 0 0 -3.6593 1.8670 1.9117 H 0 0 -3.0907 5.0864 -0.4646 H 0 0 -4.8464 0.0330 -2.2058 H 0 0 -3.1303 -0.1704 -2.5260 H 0 0 -4.3396 2.6116 -2.0271 H 0 0 -4.5320 1.8346 -3.5886 H 0 0 -1.1290 1.8707 -4.3884 H 0 0 -5.4493 -0.3101 1.4463 H 0 0 -3.8532 -0.3852 2.2186 H 0 0 -4.7189 -1.8731 1.8349 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 183 > 8.76213000000001 > 132.35434 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6868 3.1246 2.3861 C 0 0 -0.1025 2.2917 1.4680 C 0 0 0.8619 1.5823 0.7779 N 0 0 2.1389 1.8118 1.2228 C 0 0 2.0049 2.8557 2.2409 C 0 0 3.2796 1.2173 0.8450 C 0 0 3.2483 0.0632 -0.0817 C 0 0 2.3325 -0.8628 -0.0945 N 0 0 2.7443 -1.7771 -1.0369 C 0 0 3.9942 -1.2993 -1.6088 C 0 0 4.3549 -0.1404 -1.0354 C 0 0 2.1256 -2.9352 -1.3261 C 0 0 0.9371 -3.3649 -0.6749 C 0 0 -0.1490 -2.5255 -0.6502 N 0 0 -1.1902 -3.0921 0.0464 C 0 0 -0.7944 -4.3741 0.4121 C 0 0 0.5467 -4.5516 -0.0738 C 0 0 -2.4153 -2.3857 0.2003 C 0 0 -2.5274 -1.0521 0.3272 C 0 0 -1.5531 -0.0941 0.3806 N 0 0 -1.9779 1.2788 0.1686 C 0 0 3 0 0 0 -3.5126 1.0990 -0.0886 C 0 0 2 0 0 0 -3.8646 -0.3438 0.3833 C 0 0 2 0 0 0 -1.4462 2.1808 1.2945 C 0 0 5.5382 0.7360 -1.2398 C 0 0 5.2021 1.9676 -2.0675 C 0 0 4.7206 -2.0388 -2.6816 C 0 0 1.4095 -5.6893 0.0333 C 0 0 1.0393 -6.9747 0.0814 C 0 0 -1.6227 -5.3483 1.1782 C 0 0 3.1728 3.4709 2.9333 C 0 0 0.2207 4.1699 3.2946 C 0 0 0.1947 4.0751 4.5104 O 0 0 -0.1377 5.2630 2.5853 O 0 0 -2.4639 2.9391 2.1147 C 0 0 -3.0636 4.1316 1.3996 C 0 0 -2.2713 4.6261 0.4200 O 0 0 -4.1402 4.6292 1.7054 O 0 0 -3.8753 1.3333 -1.5775 C 0 0 -3.2432 0.3820 -2.5926 C 0 0 -3.6351 0.7787 -3.9906 C 0 0 -2.8115 1.7411 -4.4736 O 0 0 -4.5839 0.3162 -4.6073 O 0 0 -4.5963 -0.8070 -0.2891 H 0 0 -4.4309 -0.3660 1.8035 C 0 0 -4.1143 1.8257 0.4633 H 0 0 0.6597 0.9458 0.0233 H 0 0 4.2412 1.5103 1.2501 H 0 0 2.5695 -3.6276 -2.0361 H 0 0 -0.1720 -1.6104 -1.0797 H 0 0 -3.3240 -2.9833 0.2104 H 0 0 -0.5835 -0.3566 0.4828 H 0 0 -1.5166 1.6547 -0.7542 H 0 0 6.3413 0.1845 -1.7407 H 0 0 5.9530 1.0418 -0.2730 H 0 0 4.4457 2.5892 -1.5776 H 0 0 4.8242 1.6875 -3.0568 H 0 0 6.0978 2.5806 -2.2105 H 0 0 5.0491 -3.0187 -2.3199 H 0 0 5.6081 -1.5022 -3.0288 H 0 0 4.0740 -2.1875 -3.5530 H 0 0 2.4809 -5.4958 0.0431 H 0 0 1.7923 -7.7536 0.1468 H 0 0 0.0041 -7.2905 0.0383 H 0 0 -1.0167 -5.8860 1.9141 H 0 0 -2.0816 -6.0733 0.4989 H 0 0 -2.4249 -4.8474 1.7298 H 0 0 3.7219 2.7160 3.5056 H 0 0 2.8752 4.2587 3.6317 H 0 0 3.8566 3.9224 2.2068 H 0 0 -0.4467 5.9913 3.1652 H 0 0 -2.0565 3.2960 3.0611 H 0 0 -3.2765 2.2665 2.4033 H 0 0 -2.6709 5.4103 -0.0128 H 0 0 -3.6107 2.3673 -1.8365 H 0 0 -4.9676 1.2757 -1.6790 H 0 0 -3.5785 -0.6493 -2.4402 H 0 0 -2.1502 0.3687 -2.5304 H 0 0 -3.0651 2.0174 -5.3799 H 0 0 -5.3312 0.2537 1.8700 H 0 0 -3.7097 -0.0016 2.5424 H 0 0 -4.7076 -1.3861 2.0925 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 184 > 8.79988 > 132.39209 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.3430 2.8005 2.7529 C 0 0 -0.9543 1.7726 1.8904 C 0 0 0.1355 1.2370 1.2228 N 0 0 1.3327 1.8273 1.5622 C 0 0 0.9897 2.8546 2.5487 C 0 0 2.5898 1.5814 1.1644 C 0 0 2.9764 0.4807 0.2572 C 0 0 2.2338 -0.5320 -0.0773 N 0 0 3.0351 -1.3339 -0.8595 C 0 0 4.3341 -0.6965 -0.9823 C 0 0 4.3496 0.4534 -0.2928 C 0 0 2.6826 -2.5163 -1.3903 C 0 0 1.3911 -3.0899 -1.2484 C 0 0 0.2957 -2.2643 -1.3466 N 0 0 -0.8640 -2.9915 -1.3212 C 0 0 -0.5243 -4.3263 -1.1765 C 0 0 0.9099 -4.3843 -1.1129 C 0 0 -2.0835 -2.3159 -1.5428 C 0 0 -2.4971 -1.2530 -0.8347 C 0 0 -1.9381 -0.6189 0.2598 N 0 0 -2.8385 0.3490 0.8611 C 0 0 3 0 0 0 -3.6915 0.7746 -0.3709 C 0 0 2 0 0 0 -3.8061 -0.5479 -1.1771 C 0 0 2 0 0 0 -2.2647 1.4398 1.7651 C 0 0 5.4157 1.4795 -0.1413 C 0 0 6.2540 1.2538 1.1082 C 0 0 5.4527 -1.2862 -1.7741 C 0 0 1.6777 -5.5865 -0.9826 C 0 0 2.9044 -5.7093 -0.4598 C 0 0 -1.4676 -5.4777 -1.1175 C 0 0 1.9989 3.7388 3.2044 C 0 0 -0.9557 3.6680 3.7568 C 0 0 -1.3266 4.8131 3.5620 O 0 0 -0.9930 3.0232 4.9458 O 0 0 -3.3696 2.0528 2.6244 C 0 0 -4.1384 3.1512 1.9318 C 0 0 -3.3509 4.2073 1.6219 O 0 0 -5.3380 3.1098 1.6940 O 0 0 -3.1572 1.9590 -1.2193 C 0 0 -1.7919 1.8455 -1.9017 C 0 0 -1.7853 1.1057 -3.2151 C 0 0 -2.7165 1.5890 -4.0719 O 0 0 -0.9963 0.2166 -3.5037 O 0 0 -3.8884 -0.3489 -2.2508 H 0 0 -5.0221 -1.3727 -0.7445 C 0 0 -4.6873 1.0778 -0.0226 H 0 0 0.0644 0.4961 0.5428 H 0 0 3.4041 2.1798 1.5586 H 0 0 3.4114 -3.0958 -1.9502 H 0 0 0.3415 -1.2632 -1.4845 H 0 0 -2.7168 -2.6988 -2.3394 H 0 0 -1.1895 -1.0676 0.7730 H 0 0 -3.4852 -0.2565 1.5137 H 0 0 4.9775 2.4836 -0.1201 H 0 0 6.0758 1.4713 -1.0163 H 0 0 6.7560 0.2807 1.0762 H 0 0 5.6442 1.2909 2.0165 H 0 0 7.0250 2.0268 1.1889 H 0 0 5.7146 -2.2787 -1.3921 H 0 0 6.3595 -0.6761 -1.7301 H 0 0 5.1712 -1.3809 -2.8281 H 0 0 1.2008 -6.5075 -1.3130 H 0 0 3.3740 -6.6863 -0.4042 H 0 0 3.4625 -4.8699 -0.0625 H 0 0 -2.5052 -5.1465 -1.0082 H 0 0 -1.2355 -6.1228 -0.2640 H 0 0 -1.3964 -6.0730 -2.0334 H 0 0 2.7347 3.1427 3.7544 H 0 0 1.5470 4.4340 3.9182 H 0 0 2.5251 4.3413 2.4565 H 0 0 -1.3779 3.5828 5.6538 H 0 0 -3.0290 2.4257 3.5885 H 0 0 -4.0934 1.2750 2.9021 H 0 0 -3.8555 4.9236 1.1811 H 0 0 -3.1141 2.8423 -0.5759 H 0 0 -3.9217 2.1934 -1.9710 H 0 0 -1.0496 1.3903 -1.2453 H 0 0 -1.4201 2.8542 -2.1232 H 0 0 -2.6924 1.1261 -4.9364 H 0 0 -5.9461 -0.8109 -0.9183 H 0 0 -4.9856 -1.6411 0.3167 H 0 0 -5.0876 -2.3028 -1.3194 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 185 > 8.90747000000002 > 132.49968 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4252 3.6702 0.7254 C 0 0 -0.3103 2.4009 0.7443 C 0 0 0.5957 1.5108 1.2882 N 0 0 1.8460 2.0477 1.4578 C 0 0 1.6863 3.4773 1.1790 C 0 0 2.9938 1.4166 1.7422 C 0 0 3.0464 -0.0642 1.7138 C 0 0 2.4225 -0.8188 0.8530 N 0 0 2.8345 -2.1051 1.1203 C 0 0 3.7436 -2.0544 2.2559 C 0 0 3.9255 -0.7845 2.6512 C 0 0 2.5023 -3.1992 0.4115 C 0 0 1.6604 -3.1563 -0.7338 C 0 0 0.3969 -2.6374 -0.6058 N 0 0 -0.2513 -2.6126 -1.8200 C 0 0 0.5753 -3.2503 -2.7386 C 0 0 1.7766 -3.6171 -2.0362 C 0 0 -1.5630 -2.0607 -1.9161 C 0 0 -1.9958 -1.0082 -1.1972 C 0 0 -1.2770 -0.2562 -0.3028 N 0 0 -2.0427 0.6512 0.5308 C 0 0 3 0 0 0 -3.4838 0.1029 0.2791 C 0 0 2 0 0 0 -3.4214 -0.4531 -1.1766 C 0 0 2 0 0 0 -1.5348 2.0695 0.2551 C 0 0 4.7197 -0.2023 3.7640 C 0 0 6.1176 0.2009 3.3195 C 0 0 4.3695 -3.2740 2.8436 C 0 0 2.9444 -4.2894 -2.5208 C 0 0 2.9990 -5.1939 -3.5060 C 0 0 0.2581 -3.4697 -4.1782 C 0 0 2.7747 4.4732 1.3864 C 0 0 -0.1046 4.9956 0.3988 C 0 0 -0.9207 5.5874 1.0889 O 0 0 0.4168 5.4750 -0.7555 O 0 0 -2.3518 2.9984 -0.6073 C 0 0 -1.6951 3.2213 -1.9573 C 0 0 -2.2535 4.2740 -2.6114 O 0 0 -0.8021 2.5381 -2.4396 O 0 0 -4.6522 1.0397 0.6086 C 0 0 -5.7896 0.3256 1.3479 C 0 0 -6.9392 1.2607 1.6486 C 0 0 -7.9343 0.6241 2.3199 O 0 0 -6.9929 2.4426 1.3385 O 0 0 -3.4765 0.3779 -1.8919 H 0 0 -4.5364 -1.4446 -1.4866 C 0 0 -3.5785 -0.7733 0.9433 H 0 0 0.4153 0.5242 1.3924 H 0 0 3.9286 1.9480 1.8773 H 0 0 2.9393 -4.1627 0.6585 H 0 0 0.0100 -2.2870 0.2601 H 0 0 -2.2375 -2.5379 -2.6208 H 0 0 -0.2703 -0.3247 -0.2483 H 0 0 -1.8333 0.4330 1.5880 H 0 0 4.8012 -0.9221 4.5865 H 0 0 4.2011 0.6671 4.1843 H 0 0 6.0868 0.9529 2.5246 H 0 0 6.6789 -0.6632 2.9479 H 0 0 6.6729 0.6251 4.1623 H 0 0 4.9706 -3.7997 2.0942 H 0 0 3.6016 -3.9587 3.2185 H 0 0 5.0334 -3.0359 3.6800 H 0 0 3.8838 -4.0703 -2.0158 H 0 0 3.9480 -5.6479 -3.7731 H 0 0 2.1234 -5.5209 -4.0535 H 0 0 1.1356 -3.2859 -4.8059 H 0 0 -0.0843 -4.4966 -4.3390 H 0 0 -0.5301 -2.7932 -4.5242 H 0 0 3.1307 4.4433 2.4216 H 0 0 3.6193 4.2643 0.7218 H 0 0 2.4437 5.4968 1.1871 H 0 0 1.0522 4.8846 -1.2149 H 0 0 -2.5094 3.9505 -0.0947 H 0 0 -3.3360 2.5970 -0.8331 H 0 0 -2.9733 4.7305 -2.1258 H 0 0 -5.0570 1.4869 -0.3067 H 0 0 -4.3046 1.8611 1.2470 H 0 0 -5.4158 -0.0684 2.2998 H 0 0 -6.1751 -0.5024 0.7457 H 0 0 -7.7658 -0.3243 2.5069 H 0 0 -4.4435 -1.8391 -2.5037 H 0 0 -5.5153 -0.9600 -1.4228 H 0 0 -4.5282 -2.2915 -0.7922 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 186 > 9.03121000000002 > 132.62342 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4682 2.9092 2.5118 C 0 0 -1.0498 1.8147 1.7126 C 0 0 0.0610 1.2357 1.1221 N 0 0 1.2436 1.8662 1.4384 C 0 0 0.8698 2.9557 2.3429 C 0 0 2.5072 1.6178 1.0644 C 0 0 2.9103 0.4874 0.2015 C 0 0 2.1846 -0.5499 -0.0941 N 0 0 2.9909 -1.3545 -0.8678 C 0 0 4.2768 -0.6962 -1.0207 C 0 0 4.2793 0.4698 -0.3589 C 0 0 2.6583 -2.5536 -1.3724 C 0 0 1.3899 -3.1693 -1.2010 C 0 0 0.2585 -2.3886 -1.2668 N 0 0 -0.8694 -3.1657 -1.2225 C 0 0 -0.4681 -4.4859 -1.0914 C 0 0 0.9667 -4.4836 -1.0623 C 0 0 -2.1332 -2.5619 -1.4108 C 0 0 -2.5639 -1.4620 -0.7731 C 0 0 -1.9679 -0.6813 0.2012 N 0 0 -2.8927 0.2736 0.7853 C 0 0 3 0 0 0 -3.8697 0.5160 -0.4022 C 0 0 2 0 0 0 -3.9529 -0.8911 -1.0582 C 0 0 2 0 0 0 -2.3542 1.4663 1.5727 C 0 0 5.3286 1.5179 -0.2426 C 0 0 6.1660 1.3538 1.0174 C 0 0 5.3989 -1.2845 -1.8092 C 0 0 1.7867 -5.6539 -0.9611 C 0 0 3.0222 -5.7329 -0.4511 C 0 0 -1.3590 -5.6781 -1.0171 C 0 0 1.8567 3.8902 2.9611 C 0 0 -1.1130 3.8364 3.4397 C 0 0 -1.4768 4.9668 3.1629 O 0 0 -1.1904 3.2656 4.6641 O 0 0 -3.4871 2.1554 2.3329 C 0 0 -4.1875 3.2352 1.5439 C 0 0 -3.3347 4.1934 1.1132 O 0 0 -5.3937 3.2637 1.3389 O 0 0 -3.5127 1.6255 -1.4273 C 0 0 -2.3658 1.4097 -2.4173 C 0 0 -1.0322 1.8753 -1.9015 C 0 0 -0.0755 0.9387 -2.1123 O 0 0 -0.8175 2.9671 -1.3949 O 0 0 -4.1436 -0.8131 -2.1350 H 0 0 -5.0589 -1.7470 -0.4331 C 0 0 -4.8506 0.7910 0.0085 H 0 0 0.0111 0.4693 0.4696 H 0 0 3.3088 2.2524 1.4264 H 0 0 3.3961 -3.1222 -1.9322 H 0 0 0.2595 -1.3858 -1.3995 H 0 0 -2.8067 -3.0571 -2.1066 H 0 0 -1.1716 -1.0487 0.7074 H 0 0 -3.4429 -0.3149 1.5361 H 0 0 4.8746 2.5148 -0.2613 H 0 0 5.9931 1.4873 -1.1138 H 0 0 6.6832 0.3882 1.0251 H 0 0 5.5528 1.4170 1.9221 H 0 0 6.9246 2.1415 1.0701 H 0 0 6.2971 -0.6607 -1.7836 H 0 0 5.1113 -1.4034 -2.8591 H 0 0 5.6784 -2.2654 -1.4102 H 0 0 1.3464 -6.5885 -1.3043 H 0 0 3.5339 -6.6895 -0.4179 H 0 0 3.5469 -4.8771 -0.0431 H 0 0 -2.4010 -5.3951 -0.8374 H 0 0 -1.0529 -6.3394 -0.2001 H 0 0 -1.3162 -6.2409 -1.9550 H 0 0 2.5881 3.3385 3.5609 H 0 0 1.3837 4.6230 3.6216 H 0 0 2.3910 4.4512 2.1870 H 0 0 -1.5993 3.8669 5.3224 H 0 0 -3.1854 2.5691 3.2938 H 0 0 -4.2476 1.4120 2.6075 H 0 0 -3.7983 4.8991 0.6143 H 0 0 -3.3713 2.5765 -0.9097 H 0 0 -4.4166 1.7627 -2.0382 H 0 0 -2.5547 2.0130 -3.3153 H 0 0 -2.3020 0.3777 -2.7688 H 0 0 0.8039 1.2367 -1.7963 H 0 0 -6.0347 -1.2685 -0.5686 H 0 0 -4.9071 -1.9046 0.6398 H 0 0 -5.1049 -2.7325 -0.9089 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 187 > 9.04678000000001 > 132.63899 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3727 3.5644 1.7712 C 0 0 -0.3878 2.6349 0.9254 C 0 0 0.5980 1.9107 0.2824 N 0 0 1.8670 2.2216 0.6986 C 0 0 1.7000 3.3472 1.6207 C 0 0 3.0228 1.6192 0.3856 C 0 0 3.0204 0.3564 -0.3882 C 0 0 2.1208 -0.5812 -0.2923 N 0 0 2.5648 -1.6039 -1.0991 C 0 0 3.8070 -1.1749 -1.7230 C 0 0 4.1459 0.0491 -1.2891 C 0 0 1.9816 -2.8080 -1.2308 C 0 0 0.7976 -3.1788 -0.5368 C 0 0 -0.3148 -2.3851 -0.6557 N 0 0 -1.3578 -2.8869 0.0867 C 0 0 -0.9277 -4.0822 0.6511 C 0 0 0.4345 -4.2751 0.2307 C 0 0 -2.6094 -2.2111 0.0851 C 0 0 -2.7508 -0.8741 0.0681 C 0 0 -1.7895 0.0975 0.1070 N 0 0 -2.2046 1.4358 -0.2686 C 0 0 3 0 0 0 -3.7035 1.2126 -0.6505 C 0 0 2 0 0 0 -4.0924 -0.1862 -0.0806 C 0 0 2 0 0 0 -1.7277 2.4378 0.7943 C 0 0 5.2878 0.9347 -1.6343 C 0 0 6.4612 0.7507 -0.6837 C 0 0 4.5623 -2.0271 -2.6867 C 0 0 1.3376 -5.3463 0.5271 C 0 0 1.0179 -6.6199 0.7866 C 0 0 -1.7442 -4.9641 1.5322 C 0 0 2.8470 4.0637 2.2473 C 0 0 -0.1409 4.6387 2.6187 C 0 0 -0.5072 5.7293 2.2145 O 0 0 -0.1336 4.2427 3.9113 O 0 0 -2.7479 3.1863 1.6177 C 0 0 -2.8277 2.6305 3.0228 C 0 0 -3.6724 3.3870 3.7710 O 0 0 -2.2410 1.6491 3.4540 O 0 0 -3.9566 1.3138 -2.1833 C 0 0 -3.3272 0.2601 -3.1007 C 0 0 -1.8928 0.5507 -3.4596 C 0 0 -1.1175 -0.5493 -3.3005 O 0 0 -1.4724 1.6258 -3.8631 O 0 0 -4.7438 -0.7245 -0.7791 H 0 0 -4.8159 -0.0817 1.2606 C 0 0 -4.3551 1.9770 -0.2234 H 0 0 0.4120 1.1748 -0.3810 H 0 0 3.9757 1.9751 0.7597 H 0 0 2.4511 -3.5772 -1.8375 H 0 0 -0.3583 -1.5422 -1.2128 H 0 0 -3.5023 -2.8315 0.0787 H 0 0 -0.8259 -0.1385 0.2990 H 0 0 -1.6751 1.7245 -1.1823 H 0 0 4.9687 1.9829 -1.6285 H 0 0 5.6238 0.7355 -2.6583 H 0 0 6.8417 -0.2758 -0.7203 H 0 0 6.1812 0.9713 0.3513 H 0 0 7.2794 1.4229 -0.9611 H 0 0 4.8551 -2.9728 -2.2183 H 0 0 5.4789 -1.5429 -3.0366 H 0 0 3.9507 -2.2487 -3.5677 H 0 0 2.4009 -5.1121 0.5097 H 0 0 1.8010 -7.3450 0.9838 H 0 0 -0.0028 -6.9817 0.7933 H 0 0 -1.1472 -5.3465 2.3660 H 0 0 -2.1400 -5.8102 0.9620 H 0 0 -2.5918 -4.4240 1.9666 H 0 0 3.4340 3.3811 2.8707 H 0 0 2.5219 4.8919 2.8843 H 0 0 3.5035 4.4836 1.4779 H 0 0 -0.4689 4.9429 4.5109 H 0 0 -3.7484 3.1475 1.1900 H 0 0 -2.4986 4.2489 1.6626 H 0 0 -3.7457 3.0492 4.6890 H 0 0 -3.6651 2.3183 -2.5160 H 0 0 -5.0441 1.2542 -2.3275 H 0 0 -3.8736 0.2423 -4.0521 H 0 0 -3.4178 -0.7463 -2.6836 H 0 0 -0.1817 -0.3732 -3.5365 H 0 0 -5.7296 0.5137 1.1610 H 0 0 -4.1927 0.3797 2.0301 H 0 0 -5.1043 -1.0748 1.6223 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 188 > 9.10443000000001 > 132.69664 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4946 3.1809 2.2678 C 0 0 -0.2778 2.3306 1.3514 C 0 0 0.7004 1.6257 0.6762 N 0 0 1.9715 1.8762 1.1266 C 0 0 1.8171 2.9279 2.1336 C 0 0 3.1215 1.2924 0.7611 C 0 0 3.1075 0.1257 -0.1502 C 0 0 2.2052 -0.8137 -0.1493 N 0 0 2.6309 -1.7363 -1.0774 C 0 0 3.8728 -1.2480 -1.6575 C 0 0 4.2164 -0.0755 -1.1015 C 0 0 2.0297 -2.9086 -1.3462 C 0 0 0.8475 -3.3418 -0.6862 C 0 0 -0.2500 -2.5178 -0.6833 N 0 0 -1.2846 -3.0799 0.0259 C 0 0 -0.8718 -4.3469 0.4240 C 0 0 0.4725 -4.5184 -0.0564 C 0 0 -2.5184 -2.3846 0.1600 C 0 0 -2.6470 -1.0489 0.2452 C 0 0 -1.6842 -0.0782 0.2680 N 0 0 -2.1274 1.2858 0.0405 C 0 0 3 0 0 0 -3.6538 1.0786 -0.2314 C 0 0 2 0 0 0 -3.9925 -0.3546 0.2805 C 0 0 2 0 0 0 -1.6186 2.2052 1.1642 C 0 0 5.3859 0.8159 -1.3191 C 0 0 5.0305 2.0300 -2.1645 C 0 0 4.6089 -1.9922 -2.7204 C 0 0 1.3508 -5.6411 0.0795 C 0 0 0.9981 -6.9297 0.1616 C 0 0 -1.6876 -5.3125 1.2137 C 0 0 2.9720 3.5626 2.8301 C 0 0 0.0091 4.2235 3.1689 C 0 0 -0.0418 4.1253 4.3837 O 0 0 -0.3360 5.3179 2.4552 O 0 0 -2.6524 2.9694 1.9580 C 0 0 -3.2509 4.1426 1.2112 C 0 0 -2.4298 4.6506 0.2627 O 0 0 -4.3502 4.6167 1.4696 O 0 0 -4.0312 1.2806 -1.7265 C 0 0 -3.4935 0.2849 -2.7589 C 0 0 -2.0754 0.5607 -3.1873 C 0 0 -1.3315 -0.5722 -3.1677 O 0 0 -1.6437 1.6514 -3.5322 O 0 0 -4.7190 -0.8433 -0.3791 H 0 0 -4.5608 -0.3467 1.7001 C 0 0 -4.2646 1.8107 0.3037 H 0 0 0.5124 0.9837 -0.0774 H 0 0 4.0775 1.6012 1.1676 H 0 0 2.4828 -3.6069 -2.0444 H 0 0 -0.2852 -1.6149 -1.1370 H 0 0 -3.4197 -2.9927 0.1890 H 0 0 -0.7123 -0.3259 0.3836 H 0 0 -1.6622 1.6682 -0.8739 H 0 0 6.1973 0.2695 -1.8125 H 0 0 5.7962 1.1421 -0.3571 H 0 0 4.2649 2.6469 -1.6830 H 0 0 4.6563 1.7298 -3.1492 H 0 0 5.9166 2.6545 -2.3171 H 0 0 4.9540 -2.9610 -2.3443 H 0 0 5.4869 -1.4466 -3.0777 H 0 0 3.9631 -2.1647 -3.5879 H 0 0 2.4194 -5.4328 0.0829 H 0 0 1.7618 -7.6963 0.2465 H 0 0 -0.0327 -7.2606 0.1279 H 0 0 -1.0757 -5.8222 1.9644 H 0 0 -2.1347 -6.0615 0.5527 H 0 0 -2.4981 -4.8090 1.7506 H 0 0 3.5267 2.8188 3.4114 H 0 0 2.6590 4.3512 3.5209 H 0 0 3.6550 4.0180 2.1053 H 0 0 -0.6564 6.0448 3.0307 H 0 0 -2.2614 3.3477 2.9029 H 0 0 -3.4637 2.2962 2.2484 H 0 0 -2.8290 5.4231 -0.1911 H 0 0 -3.7564 2.3025 -2.0177 H 0 0 -5.1276 1.2377 -1.7830 H 0 0 -4.0987 0.3545 -3.6716 H 0 0 -3.5918 -0.7473 -2.4124 H 0 0 -0.4067 -0.4077 -3.4503 H 0 0 -5.4636 0.2708 1.7518 H 0 0 -3.8420 0.0353 2.4322 H 0 0 -4.8344 -1.3613 2.0109 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 189 > 9.26598000000001 > 132.85819 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2817 3.5444 -0.2253 C 0 0 -0.4189 2.2581 -0.3691 C 0 0 0.4789 1.3425 0.1550 N 0 0 1.6883 1.9095 0.5001 C 0 0 1.5077 3.3523 0.3028 C 0 0 2.8520 1.3686 0.8935 C 0 0 3.1297 -0.0829 0.9486 C 0 0 2.3774 -1.0227 0.4584 N 0 0 3.0776 -2.1938 0.6486 C 0 0 4.3255 -1.8731 1.3189 C 0 0 4.4025 -0.5528 1.5440 C 0 0 2.6857 -3.4158 0.2488 C 0 0 1.4409 -3.6690 -0.3867 C 0 0 0.3294 -3.0143 0.0917 N 0 0 -0.7891 -3.3768 -0.6077 C 0 0 -0.4116 -4.3031 -1.5641 C 0 0 1.0050 -4.4959 -1.4124 C 0 0 -2.0244 -2.8480 -0.1780 C 0 0 -2.3279 -1.5410 -0.2377 C 0 0 -1.6178 -0.4918 -0.7865 N 0 0 -2.4068 0.7211 -0.9094 C 0 0 3 0 0 0 -3.3838 0.5480 0.2912 C 0 0 2 0 0 0 -3.6498 -0.9864 0.2838 C 0 0 2 0 0 0 -1.6351 2.0345 -0.9276 C 0 0 5.4753 0.2647 2.1735 C 0 0 5.1148 0.6984 3.5867 C 0 0 5.3292 -2.9147 1.6870 C 0 0 1.7983 -5.3696 -2.2222 C 0 0 2.8297 -6.1242 -1.8241 C 0 0 -1.3043 -4.9871 -2.5400 C 0 0 2.5293 4.3734 0.6813 C 0 0 -0.2362 4.8990 -0.4143 C 0 0 0.1012 5.6580 -1.3073 O 0 0 -1.0991 5.1967 0.5841 O 0 0 -2.3800 3.0978 -1.7289 C 0 0 -1.7288 3.3670 -3.0674 C 0 0 -1.3768 2.2260 -3.7092 O 0 0 -1.5885 4.4821 -3.5509 O 0 0 -4.6957 1.3505 0.1999 C 0 0 -4.6451 2.6891 0.9348 C 0 0 -4.6683 2.5121 2.4304 C 0 0 -5.9089 2.1829 2.8668 O 0 0 -3.6974 2.6408 3.1625 O 0 0 -4.4379 -1.2212 -0.4444 H 0 0 -4.0596 -1.4899 1.6679 C 0 0 -2.8544 0.8021 1.2213 H 0 0 0.3163 0.3470 0.1610 H 0 0 3.6911 2.0182 1.1186 H 0 0 3.3442 -4.2641 0.4029 H 0 0 0.3360 -2.3630 0.8657 H 0 0 -2.7483 -3.5563 0.2138 H 0 0 -0.7981 -0.6723 -1.3531 H 0 0 -2.9626 0.6237 -1.8528 H 0 0 5.6940 1.1435 1.5575 H 0 0 6.4143 -0.2983 2.2128 H 0 0 4.9461 -0.1686 4.2346 H 0 0 4.2113 1.3161 3.6028 H 0 0 5.9306 1.2872 4.0188 H 0 0 4.8856 -3.6557 2.3606 H 0 0 6.1993 -2.4952 2.1995 H 0 0 5.6948 -3.4311 0.7931 H 0 0 1.5056 -5.4603 -3.2664 H 0 0 3.3415 -6.7630 -2.5368 H 0 0 3.1752 -6.1540 -0.7982 H 0 0 -1.2253 -6.0741 -2.4349 H 0 0 -1.0272 -4.7155 -3.5637 H 0 0 -2.3537 -4.7132 -2.3925 H 0 0 2.7839 4.2888 1.7430 H 0 0 2.1809 5.3969 0.5155 H 0 0 3.4418 4.2414 0.0908 H 0 0 -1.4525 6.1081 0.5029 H 0 0 -2.4734 4.0322 -1.1746 H 0 0 -3.4102 2.7974 -1.9471 H 0 0 -0.9796 2.4094 -4.5869 H 0 0 -5.5240 0.7635 0.6139 H 0 0 -4.9538 1.5240 -0.8506 H 0 0 -5.5062 3.3080 0.6559 H 0 0 -3.7550 3.2681 0.6765 H 0 0 -5.9337 2.0617 3.8395 H 0 0 -4.9476 -0.9645 2.0331 H 0 0 -3.2584 -1.3427 2.4005 H 0 0 -4.3018 -2.5571 1.6451 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 190 > 9.28842 > 132.88063 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7444 3.1689 2.2279 C 0 0 0.0311 2.3365 1.2496 C 0 0 1.0368 1.5696 0.6930 N 0 0 2.2659 1.7719 1.2670 C 0 0 2.0611 2.8559 2.2304 C 0 0 3.4183 1.1273 1.0353 C 0 0 3.4493 -0.0556 0.1451 C 0 0 2.5014 -0.9427 0.0388 N 0 0 2.9811 -1.8941 -0.8327 C 0 0 4.3088 -1.4808 -1.2604 C 0 0 4.6570 -0.3357 -0.6532 C 0 0 2.3491 -3.0286 -1.1809 C 0 0 1.0766 -3.4025 -0.6692 C 0 0 0.0379 -2.5082 -0.7814 N 0 0 -1.1220 -3.0269 -0.2554 C 0 0 -0.8435 -4.3269 0.1442 C 0 0 0.5515 -4.5598 -0.1147 C 0 0 -2.3235 -2.2666 -0.2823 C 0 0 -2.3954 -0.9302 -0.1553 C 0 0 -1.4024 -0.0185 0.0592 N 0 0 -1.7239 1.3659 -0.2336 C 0 0 3 0 0 0 -3.2268 1.2715 -0.6858 C 0 0 2 0 0 0 -3.6930 -0.1636 -0.2883 C 0 0 2 0 0 0 -1.2877 2.2728 0.9271 C 0 0 5.8770 0.5056 -0.7669 C 0 0 6.9166 0.1502 0.2855 C 0 0 5.1286 -2.2686 -2.2258 C 0 0 1.2405 -5.7881 0.1491 C 0 0 2.5499 -5.9534 0.3746 C 0 0 -1.8097 -5.2966 0.7348 C 0 0 3.1704 3.4633 3.0195 C 0 0 0.2122 4.2650 3.0349 C 0 0 -0.1008 5.3613 2.6013 O 0 0 0.1135 3.8745 4.3257 O 0 0 -2.3609 3.0824 1.6161 C 0 0 -2.8175 4.2813 0.8135 C 0 0 -1.8312 4.8245 0.0619 O 0 0 -3.9487 4.7462 0.8742 O 0 0 -3.3310 1.5207 -2.2138 C 0 0 -4.7420 1.8743 -2.6908 C 0 0 -5.6756 0.6998 -2.7914 C 0 0 -5.2718 -0.1699 -3.7492 O 0 0 -6.6800 0.5492 -2.1104 O 0 0 -4.3182 -0.6158 -1.0619 H 0 0 -4.4688 -0.1652 1.0289 C 0 0 -3.8544 2.0230 -0.2026 H 0 0 0.8924 0.9098 -0.0550 H 0 0 4.3400 1.4044 1.5333 H 0 0 2.8405 -3.7462 -1.8323 H 0 0 0.1188 -1.5938 -1.2053 H 0 0 -3.2485 -2.8221 -0.4184 H 0 0 -0.4699 -0.3232 0.2983 H 0 0 -1.1239 1.6738 -1.1007 H 0 0 5.6146 1.5664 -0.6838 H 0 0 6.3237 0.3908 -1.7610 H 0 0 7.2455 -0.8894 0.1807 H 0 0 6.5258 0.2818 1.2996 H 0 0 7.7962 0.7930 0.1778 H 0 0 5.3126 -3.2781 -1.8430 H 0 0 6.1052 -1.8108 -2.4093 H 0 0 4.6169 -2.3488 -3.1906 H 0 0 0.6281 -6.6866 0.2012 H 0 0 2.9429 -6.9450 0.5762 H 0 0 3.2563 -5.1323 0.3856 H 0 0 -2.7325 -4.8054 1.0584 H 0 0 -1.3771 -5.7892 1.6117 H 0 0 -2.0719 -6.0634 -0.0011 H 0 0 3.6213 2.7190 3.6840 H 0 0 2.8305 4.2963 3.6420 H 0 0 3.9481 3.8525 2.3541 H 0 0 -0.2464 4.5862 4.8968 H 0 0 -2.0572 3.4391 2.6008 H 0 0 -3.2282 2.4458 1.8153 H 0 0 -2.1400 5.6146 -0.4305 H 0 0 -2.9328 0.6631 -2.7689 H 0 0 -2.6982 2.3819 -2.4658 H 0 0 -4.6925 2.3317 -3.6867 H 0 0 -5.1961 2.6246 -2.0333 H 0 0 -5.8768 -0.9383 -3.8225 H 0 0 -5.3553 0.4732 0.9540 H 0 0 -3.8605 0.1920 1.8663 H 0 0 -4.8078 -1.1771 1.2774 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 191 > 9.29850000000002 > 132.89071 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5141 3.2043 2.1853 C 0 0 -0.2875 2.3483 1.3001 C 0 0 0.6677 1.6310 0.6054 N 0 0 1.9530 1.8870 1.0098 C 0 0 1.8320 2.9534 2.0058 C 0 0 3.0902 1.2976 0.6142 C 0 0 3.0450 0.1184 -0.2796 C 0 0 2.1402 -0.8178 -0.2415 N 0 0 2.5258 -1.7436 -1.1842 C 0 0 3.7448 -1.2604 -1.8137 C 0 0 4.1243 -0.0981 -1.2600 C 0 0 1.9061 -2.9105 -1.4331 C 0 0 0.7513 -3.3389 -0.7241 C 0 0 -0.3437 -2.5080 -0.7053 N 0 0 -1.3734 -3.0592 0.0198 C 0 0 -0.9634 -4.3274 0.4090 C 0 0 0.3861 -4.4990 -0.0594 C 0 0 -2.6005 -2.3550 0.1657 C 0 0 -2.7159 -1.0184 0.2565 C 0 0 -1.7439 -0.0566 0.2716 N 0 0 -2.1759 1.3107 0.0417 C 0 0 3 0 0 0 -3.7095 1.1194 -0.2001 C 0 0 2 0 0 0 -4.0540 -0.3119 0.3118 C 0 0 2 0 0 0 -1.6334 2.2326 1.1473 C 0 0 5.2639 0.8080 -1.5574 C 0 0 6.4713 0.5138 -0.6799 C 0 0 4.4394 -2.0047 -2.9036 C 0 0 1.1782 -5.6773 0.1334 C 0 0 2.5141 -5.7676 0.1404 C 0 0 -1.7676 -5.3210 1.1763 C 0 0 3.0094 3.6034 2.6486 C 0 0 0.0501 4.2624 3.0800 C 0 0 -0.3403 5.3597 2.7183 O 0 0 0.1179 3.8365 4.3617 O 0 0 -2.6404 3.0112 1.9605 C 0 0 -3.2296 4.1861 1.2109 C 0 0 -2.3402 4.7873 0.3858 O 0 0 -4.3751 4.5879 1.3710 O 0 0 -4.1142 1.3337 -1.6853 C 0 0 -3.6170 0.3344 -2.7342 C 0 0 -2.1835 0.5233 -3.1543 C 0 0 -1.9914 1.7372 -3.7260 O 0 0 -1.3038 -0.3164 -3.0278 O 0 0 -4.7946 -0.7927 -0.3378 H 0 0 -4.6009 -0.3009 1.7399 C 0 0 -4.3018 1.8547 0.3508 H 0 0 0.4553 0.9811 -0.1350 H 0 0 4.0596 1.6132 0.9817 H 0 0 2.3221 -3.6068 -2.1558 H 0 0 -0.3830 -1.6100 -1.1683 H 0 0 -3.5065 -2.9554 0.2036 H 0 0 -0.7724 -0.3140 0.3692 H 0 0 -1.7249 1.6804 -0.8857 H 0 0 4.9600 1.8531 -1.4290 H 0 0 5.5570 0.7145 -2.6093 H 0 0 6.8327 -0.5086 -0.8344 H 0 0 6.2367 0.6337 0.3826 H 0 0 7.2892 1.1996 -0.9231 H 0 0 4.7292 -3.0050 -2.5649 H 0 0 5.3519 -1.4991 -3.2332 H 0 0 3.7866 -2.1075 -3.7767 H 0 0 0.6351 -6.6014 0.3236 H 0 0 2.9901 -6.7279 0.3117 H 0 0 3.1658 -4.9140 -0.0012 H 0 0 -2.6697 -4.8725 1.6033 H 0 0 -1.1830 -5.7337 2.0050 H 0 0 -2.0736 -6.1439 0.5224 H 0 0 3.5828 2.8730 3.2289 H 0 0 2.7193 4.4088 3.3299 H 0 0 3.6686 4.0410 1.8915 H 0 0 -0.1877 4.5231 4.9921 H 0 0 -2.2318 3.3880 2.8985 H 0 0 -3.4558 2.3506 2.2684 H 0 0 -2.7312 5.5622 -0.0711 H 0 0 -3.8293 2.3528 -1.9761 H 0 0 -5.2120 1.3098 -1.7195 H 0 0 -4.2221 0.4387 -3.6442 H 0 0 -3.7538 -0.7009 -2.4092 H 0 0 -1.0621 1.8621 -4.0140 H 0 0 -5.5015 0.3188 1.8038 H 0 0 -3.8702 0.0818 2.4599 H 0 0 -4.8717 -1.3144 2.0565 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 192 > 9.35792000000001 > 132.95013 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6431 3.5063 1.8880 C 0 0 -0.1434 2.5723 1.0689 C 0 0 0.8239 1.7705 0.4917 N 0 0 2.1046 2.0909 0.8666 C 0 0 1.9637 3.2444 1.7567 C 0 0 3.2570 1.4961 0.5258 C 0 0 3.2518 0.2461 -0.2664 C 0 0 2.3422 -0.6834 -0.1975 N 0 0 2.7745 -1.6868 -1.0336 C 0 0 4.0278 -1.2598 -1.6359 C 0 0 4.3801 -0.0523 -1.1682 C 0 0 2.1644 -2.8705 -1.2143 C 0 0 0.9636 -3.2376 -0.5476 C 0 0 -0.1193 -2.3955 -0.6133 N 0 0 -1.1852 -2.9167 0.0805 C 0 0 -0.7968 -4.1584 0.5707 C 0 0 0.5598 -4.3685 0.1459 C 0 0 -2.4234 -2.2199 0.1112 C 0 0 -2.5598 -0.8836 0.1598 C 0 0 -1.6061 0.0929 0.2406 N 0 0 -2.0194 1.4339 -0.1346 C 0 0 3 0 0 0 -3.5555 1.2405 -0.3846 C 0 0 2 0 0 0 -3.9088 -0.2059 0.0758 C 0 0 2 0 0 0 -1.4841 2.4807 0.8587 C 0 0 5.5344 0.8275 -1.4894 C 0 0 6.7006 0.6138 -0.5359 C 0 0 4.7754 -2.0942 -2.6208 C 0 0 1.4225 -5.4885 0.3748 C 0 0 1.0555 -6.7660 0.5326 C 0 0 -1.6500 -5.0694 1.3855 C 0 0 3.1256 3.9285 2.3927 C 0 0 0.1716 4.5844 2.7529 C 0 0 0.1741 5.7670 2.4535 O 0 0 -0.2315 4.0752 3.9375 O 0 0 -2.4855 3.4564 1.4339 C 0 0 -3.2556 2.8992 2.6078 C 0 0 -2.4855 2.1515 3.4333 O 0 0 -4.4360 3.1414 2.8245 O 0 0 -3.9299 1.4924 -1.8671 C 0 0 -3.3165 0.5357 -2.8963 C 0 0 -3.6734 0.9376 -4.3071 C 0 0 -3.0493 0.1219 -5.1954 O 0 0 -4.4137 1.8534 -4.6323 O 0 0 -4.5614 -0.7017 -0.6519 H 0 0 -4.6154 -0.2231 1.4317 C 0 0 -4.1589 1.9493 0.1878 H 0 0 0.6271 1.0607 -0.1963 H 0 0 4.2158 1.8710 0.8646 H 0 0 2.6219 -3.6275 -1.8452 H 0 0 -0.1303 -1.5163 -1.1129 H 0 0 -3.3234 -2.8301 0.0845 H 0 0 -0.6409 -0.1544 0.4062 H 0 0 -1.5452 1.6849 -1.0921 H 0 0 5.2271 1.8792 -1.4671 H 0 0 5.8755 0.6435 -2.5146 H 0 0 7.0688 -0.4167 -0.5859 H 0 0 6.4181 0.8232 0.5008 H 0 0 7.5289 1.2795 -0.7995 H 0 0 5.0492 -3.0588 -2.1805 H 0 0 5.7023 -1.6150 -2.9502 H 0 0 4.1655 -2.2775 -3.5116 H 0 0 2.4929 -5.2898 0.3903 H 0 0 1.8098 -7.5313 0.6853 H 0 0 0.0227 -7.0905 0.4969 H 0 0 -1.0719 -5.5334 2.1906 H 0 0 -2.0754 -5.8560 0.7547 H 0 0 -2.4782 -4.5298 1.8561 H 0 0 3.6958 3.2266 3.0103 H 0 0 2.8185 4.7555 3.0397 H 0 0 3.7931 4.3412 1.6288 H 0 0 -0.5476 4.7748 4.5481 H 0 0 -3.1929 3.7588 0.6536 H 0 0 -2.0357 4.3949 1.7570 H 0 0 -2.9918 1.8202 4.2054 H 0 0 -3.6530 2.5244 -2.1207 H 0 0 -5.0236 1.4463 -1.9576 H 0 0 -3.6857 -0.4828 -2.7414 H 0 0 -2.2251 0.5334 -2.8205 H 0 0 -3.2642 0.3612 -6.1221 H 0 0 -5.5338 0.3722 1.3973 H 0 0 -3.9812 0.1706 2.2309 H 0 0 -4.8941 -1.2457 1.7098 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 193 > 9.41624000000002 > 133.00845 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.4616 2.9001 2.5099 C 0 0 -1.0436 1.7963 1.7226 C 0 0 0.0660 1.2252 1.1214 N 0 0 1.2491 1.8546 1.4362 C 0 0 0.8770 2.9430 2.3420 C 0 0 2.5124 1.6075 1.0604 C 0 0 2.9174 0.4777 0.1984 C 0 0 2.1984 -0.5671 -0.0859 N 0 0 3.0066 -1.3700 -0.8593 C 0 0 4.2862 -0.7030 -1.0243 C 0 0 4.2828 0.4678 -0.3712 C 0 0 2.6793 -2.5745 -1.3543 C 0 0 1.4126 -3.1906 -1.1742 C 0 0 0.2807 -2.4135 -1.2625 N 0 0 -0.8459 -3.1902 -1.2015 C 0 0 -0.4439 -4.5068 -1.0417 C 0 0 0.9908 -4.5016 -1.0069 C 0 0 -2.1089 -2.5880 -1.3983 C 0 0 -2.5431 -1.4915 -0.7568 C 0 0 -1.9500 -0.7168 0.2247 N 0 0 -2.8782 0.2292 0.8172 C 0 0 3 0 0 0 -3.8568 0.4751 -0.3684 C 0 0 2 0 0 0 -3.9352 -0.9260 -1.0353 C 0 0 2 0 0 0 -2.3444 1.4250 1.6058 C 0 0 5.3243 1.5248 -0.2690 C 0 0 6.1781 1.3678 0.9806 C 0 0 5.4077 -1.2882 -1.8155 C 0 0 1.8132 -5.6665 -0.8719 C 0 0 3.0436 -5.7278 -0.3469 C 0 0 -1.3331 -5.6982 -0.9415 C 0 0 1.8673 3.8763 2.9576 C 0 0 -1.1036 3.8459 3.4207 C 0 0 -1.3681 3.6157 4.5894 O 0 0 -1.3061 5.0242 2.7902 O 0 0 -3.4744 2.0795 2.4004 C 0 0 -4.2575 3.1120 1.6266 C 0 0 -3.4764 4.1245 1.1855 O 0 0 -5.4658 3.0612 1.4391 O 0 0 -3.5013 1.6019 -1.3752 C 0 0 -2.4070 1.3826 -2.4228 C 0 0 -1.0070 1.6437 -1.9435 C 0 0 -0.8617 2.9158 -1.4994 O 0 0 -0.0931 0.8332 -1.9993 O 0 0 -4.1326 -0.8431 -2.1099 H 0 0 -5.0339 -1.7932 -0.4123 C 0 0 -4.8385 0.7404 0.0459 H 0 0 0.0162 0.4524 0.4764 H 0 0 3.3141 2.2425 1.4217 H 0 0 3.4171 -3.1446 -1.9123 H 0 0 0.2810 -1.4137 -1.4162 H 0 0 -2.7789 -3.0833 -2.0974 H 0 0 -1.1503 -1.0835 0.7260 H 0 0 -3.4231 -0.3670 1.5654 H 0 0 4.8615 2.5179 -0.2822 H 0 0 5.9774 1.4994 -1.1488 H 0 0 6.7034 0.4064 0.9816 H 0 0 5.5752 1.4253 1.8925 H 0 0 6.9305 2.1618 1.0244 H 0 0 6.3001 -0.6556 -1.8023 H 0 0 5.1137 -1.4199 -2.8621 H 0 0 5.6990 -2.2628 -1.4093 H 0 0 1.3797 -6.6103 -1.1976 H 0 0 3.5595 -6.6806 -0.2849 H 0 0 3.5592 -4.8597 0.0466 H 0 0 -2.3787 -5.4125 -0.7897 H 0 0 -1.0384 -6.3298 -0.0972 H 0 0 -1.2730 -6.2928 -1.8586 H 0 0 2.6041 3.3219 3.5484 H 0 0 1.3994 4.6034 3.6277 H 0 0 2.3946 4.4423 2.1826 H 0 0 -1.7190 5.6894 3.3812 H 0 0 -3.1532 2.5225 3.3406 H 0 0 -4.1881 1.3084 2.7206 H 0 0 -3.9932 4.7979 0.6940 H 0 0 -3.3070 2.5312 -0.8363 H 0 0 -4.4239 1.7877 -1.9438 H 0 0 -2.5731 2.0766 -3.2574 H 0 0 -2.4463 0.3851 -2.8676 H 0 0 0.0572 3.0973 -1.2077 H 0 0 -6.0131 -1.3198 -0.5413 H 0 0 -4.8778 -1.9575 0.6590 H 0 0 -5.0755 -2.7757 -0.8950 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 194 > 9.67688000000001 > 133.26909 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.3666 3.2054 1.8624 C 0 0 -0.3815 2.1883 1.1116 C 0 0 0.6018 1.5259 0.3993 N 0 0 1.8712 1.9625 0.6902 C 0 0 1.6873 3.1035 1.5905 C 0 0 3.0550 1.4607 0.3109 C 0 0 3.1433 0.1665 -0.3997 C 0 0 2.3178 -0.8292 -0.2501 N 0 0 2.8437 -1.8592 -0.9953 C 0 0 4.0524 -1.3743 -1.6423 C 0 0 4.2920 -0.1036 -1.2841 C 0 0 2.3509 -3.1077 -1.0591 C 0 0 1.1796 -3.5217 -0.3684 C 0 0 0.0341 -2.7786 -0.5306 N 0 0 -1.0307 -3.3735 0.1026 C 0 0 -0.5635 -4.5298 0.7068 C 0 0 0.8428 -4.6150 0.4164 C 0 0 -2.3224 -2.8148 -0.0708 C 0 0 -2.6005 -1.5070 0.0703 C 0 0 -1.7875 -0.4885 0.4955 N 0 0 -2.2250 0.8406 0.1128 C 0 0 3 0 0 0 -3.7525 0.6233 -0.0950 C 0 0 2 0 0 0 -3.9249 -0.9078 -0.3686 C 0 0 2 0 0 0 -1.7047 1.8828 1.1121 C 0 0 5.3635 0.8446 -1.6863 C 0 0 6.5520 0.8003 -0.7377 C 0 0 4.8750 -2.2199 -2.5549 C 0 0 1.7052 -5.6781 0.8392 C 0 0 3.0348 -5.6319 0.9913 C 0 0 -1.3730 -5.5072 1.4873 C 0 0 2.8143 3.9477 2.0812 C 0 0 -0.1574 4.2730 2.7128 C 0 0 -0.7029 5.2855 2.3081 O 0 0 0.0633 3.9677 4.0119 O 0 0 -2.6897 2.4694 2.0984 C 0 0 -3.5802 3.5469 1.5284 C 0 0 -2.9307 4.3637 0.6673 O 0 0 -4.7516 3.7016 1.8490 O 0 0 -4.4131 1.4969 -1.1861 C 0 0 -3.7961 1.4370 -2.5893 C 0 0 -2.7277 2.4767 -2.8341 C 0 0 -1.9990 2.1473 -3.9316 O 0 0 -2.5393 3.4896 -2.1784 O 0 0 -4.0583 -1.0997 -1.4390 H 0 0 -5.1322 -1.4729 0.3808 C 0 0 -4.2897 0.8391 0.8351 H 0 0 0.4215 0.7251 -0.1873 H 0 0 3.9888 1.9280 0.6028 H 0 0 2.8782 -3.8724 -1.6227 H 0 0 -0.0282 -1.9380 -1.0897 H 0 0 -3.1033 -3.4929 -0.4049 H 0 0 -0.8354 -0.6805 0.7806 H 0 0 -1.7691 1.0536 -0.8599 H 0 0 4.9676 1.8653 -1.7357 H 0 0 5.7090 0.6147 -2.7008 H 0 0 7.0054 -0.1967 -0.7183 H 0 0 6.2618 1.0607 0.2852 H 0 0 7.3186 1.5118 -1.0613 H 0 0 5.2393 -3.1109 -2.0327 H 0 0 5.7520 -1.6871 -2.9341 H 0 0 4.2851 -2.5393 -3.4204 H 0 0 1.2257 -6.6213 1.0947 H 0 0 3.5710 -6.5113 1.3341 H 0 0 3.6204 -4.7400 0.8039 H 0 0 -2.3722 -5.1197 1.7097 H 0 0 -0.8874 -5.7348 2.4417 H 0 0 -1.4881 -6.4388 0.9240 H 0 0 3.5094 3.3517 2.6816 H 0 0 2.4711 4.7783 2.7051 H 0 0 3.3643 4.3813 1.2393 H 0 0 -0.2737 4.6649 4.6140 H 0 0 -2.2020 2.8830 2.9830 H 0 0 -3.3206 1.6670 2.4972 H 0 0 -3.5149 5.0726 0.3233 H 0 0 -4.4565 2.5349 -0.8436 H 0 0 -5.4585 1.1716 -1.2712 H 0 0 -4.5838 1.6316 -3.3272 H 0 0 -3.3788 0.4474 -2.7956 H 0 0 -1.3045 2.8137 -4.1207 H 0 0 -6.0471 -0.9438 0.0945 H 0 0 -5.0117 -1.3797 1.4660 H 0 0 -5.2791 -2.5336 0.1518 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 195 > 9.72221000000002 > 133.31442 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2513 3.4149 1.7533 C 0 0 -0.4289 2.1457 1.4318 C 0 0 0.6078 1.2278 1.4360 N 0 0 1.8354 1.7846 1.7152 C 0 0 1.5744 3.2089 1.9260 C 0 0 3.0489 1.2207 1.8017 C 0 0 3.2869 -0.2022 1.4873 C 0 0 2.5672 -0.9295 0.6853 N 0 0 3.2063 -2.1462 0.6198 C 0 0 4.3731 -2.0922 1.4837 C 0 0 4.4743 -0.8790 2.0468 C 0 0 2.8310 -3.1814 -0.1489 C 0 0 1.6857 -3.1479 -0.9880 C 0 0 0.4969 -2.7111 -0.4500 N 0 0 -0.5252 -2.8478 -1.3541 C 0 0 0.0139 -3.3702 -2.5203 C 0 0 1.4200 -3.5495 -2.2880 C 0 0 -1.8523 -2.5713 -0.9472 C 0 0 -2.2291 -1.5291 -0.1892 C 0 0 -1.5229 -0.4393 0.2747 N 0 0 -2.3238 0.4887 1.0649 C 0 0 3 0 0 0 -3.7461 0.1927 0.4574 C 0 0 2 0 0 0 -3.6828 -1.3481 0.2277 C 0 0 2 0 0 0 -1.7544 1.9058 1.2323 C 0 0 5.4534 -0.3340 3.0237 C 0 0 6.6199 0.3602 2.3368 C 0 0 5.2943 -3.2503 1.6709 C 0 0 2.3476 -4.0892 -3.2368 C 0 0 3.6678 -3.8722 -3.2915 C 0 0 -0.7303 -3.7014 -3.7685 C 0 0 2.6391 4.1961 2.2714 C 0 0 -0.3072 4.7570 1.9239 C 0 0 -0.3575 5.5907 1.0326 O 0 0 -0.7008 4.9729 3.2020 O 0 0 -2.7977 2.9960 1.4252 C 0 0 -2.9044 4.0292 0.3192 C 0 0 -2.1122 3.7710 -0.7475 O 0 0 -3.6483 5.0007 0.3798 O 0 0 -4.0503 0.9152 -0.8780 C 0 0 -5.4913 0.7033 -1.3585 C 0 0 -5.8014 1.5333 -2.5847 C 0 0 -7.1006 1.3982 -2.9594 O 0 0 -5.0033 2.2392 -3.1852 O 0 0 -4.3598 -1.6697 -0.5692 H 0 0 -4.0185 -2.1460 1.4891 C 0 0 -4.5262 0.4466 1.1855 H 0 0 0.4776 0.2333 1.3372 H 0 0 3.9189 1.8124 2.0642 H 0 0 3.4360 -4.0832 -0.1818 H 0 0 0.3830 -2.3884 0.5018 H 0 0 -2.6142 -3.2746 -1.2766 H 0 0 -0.6042 -0.2345 -0.0938 H 0 0 -2.3464 0.0980 2.0934 H 0 0 5.8420 -1.1392 3.6578 H 0 0 4.9587 0.3631 3.7092 H 0 0 6.2831 1.1979 1.7177 H 0 0 7.3171 0.7526 3.0842 H 0 0 7.1715 -0.3357 1.6954 H 0 0 5.7337 -3.5529 0.7145 H 0 0 4.7573 -4.1054 2.0947 H 0 0 6.1227 -3.0156 2.3458 H 0 0 1.9313 -4.7204 -4.0199 H 0 0 4.2597 -4.3330 -4.0759 H 0 0 4.1903 -3.2326 -2.5903 H 0 0 -0.8171 -4.7870 -3.8804 H 0 0 -0.2105 -3.3015 -4.6451 H 0 0 -1.7396 -3.2780 -3.7637 H 0 0 2.2479 5.2115 2.3851 H 0 0 3.4024 4.2285 1.4869 H 0 0 3.1216 3.9263 3.2167 H 0 0 -0.5906 4.2141 3.8148 H 0 0 -2.6103 3.5202 2.3671 H 0 0 -3.7941 2.5610 1.5489 H 0 0 -2.2092 4.4505 -1.4481 H 0 0 -3.3507 0.6049 -1.6640 H 0 0 -3.9120 1.9868 -0.7615 H 0 0 -6.1862 0.9988 -0.5644 H 0 0 -5.6671 -0.3442 -1.6184 H 0 0 -7.6329 0.7980 -2.3946 H 0 0 -5.0364 -1.9197 1.8234 H 0 0 -3.3359 -1.9334 2.3180 H 0 0 -3.9652 -3.2219 1.2891 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 196 > 9.84411 > 133.43632 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4578 3.4402 1.5629 C 0 0 -0.3181 2.4361 0.8220 C 0 0 0.6559 1.6693 0.2077 N 0 0 1.9358 2.0512 0.5320 C 0 0 1.7807 3.2439 1.3678 C 0 0 3.1078 1.4753 0.2290 C 0 0 3.1672 0.1457 -0.4139 C 0 0 2.2826 -0.7972 -0.2658 N 0 0 2.7960 -1.8906 -0.9238 C 0 0 4.0644 -1.5031 -1.5193 C 0 0 4.3493 -0.2281 -1.2130 C 0 0 2.2391 -3.1131 -0.9513 C 0 0 1.0072 -3.4174 -0.3112 C 0 0 -0.0776 -2.6191 -0.5872 N 0 0 -1.2113 -3.1054 0.0168 C 0 0 -0.8535 -4.2461 0.7179 C 0 0 0.5585 -4.4358 0.5167 C 0 0 -2.4525 -2.4843 -0.2724 C 0 0 -2.6533 -1.1552 -0.2493 C 0 0 -1.8052 -0.1530 0.1560 N 0 0 -2.2181 1.1885 -0.2205 C 0 0 3 0 0 0 -3.7559 0.9808 -0.3618 C 0 0 2 0 0 0 -3.9142 -0.5039 -0.8017 C 0 0 2 0 0 0 -1.6610 2.2412 0.7494 C 0 0 5.4910 0.6427 -1.5967 C 0 0 6.6189 0.5905 -0.5771 C 0 0 4.8928 -2.4381 -2.3340 C 0 0 1.3262 -5.5196 1.0540 C 0 0 2.6473 -5.5494 1.2707 C 0 0 -1.7666 -5.1200 1.5067 C 0 0 2.9321 4.0323 1.8939 C 0 0 -0.0272 4.5613 2.3637 C 0 0 -0.3662 5.6433 1.9143 O 0 0 -0.0169 4.2210 3.6718 O 0 0 -2.6523 3.0509 1.5589 C 0 0 -2.7923 2.5483 2.9783 C 0 0 -2.7903 1.1964 3.0591 O 0 0 -2.9539 3.2788 3.9473 O 0 0 -4.4883 2.0157 -1.2458 C 0 0 -4.4562 1.8376 -2.7637 C 0 0 -3.0885 1.9731 -3.3727 C 0 0 -2.6115 3.2344 -3.2363 O 0 0 -2.4829 1.0700 -3.9321 O 0 0 -3.8635 -0.5947 -1.8917 H 0 0 -5.2323 -1.0966 -0.3102 C 0 0 -4.1984 1.0566 0.6421 H 0 0 0.4542 0.8670 -0.3693 H 0 0 4.0499 1.9122 0.5409 H 0 0 2.7529 -3.9363 -1.4398 H 0 0 -0.0547 -1.8147 -1.1999 H 0 0 -3.2526 -3.1411 -0.6021 H 0 0 -0.8881 -0.3681 0.5248 H 0 0 -1.7972 1.3995 -1.2093 H 0 0 5.1529 1.6777 -1.7212 H 0 0 5.8819 0.3422 -2.5757 H 0 0 7.0187 -0.4248 -0.4815 H 0 0 6.2840 0.9175 0.4124 H 0 0 7.4386 1.2460 -0.8886 H 0 0 5.1798 -3.3144 -1.7431 H 0 0 5.8166 -1.9710 -2.6882 H 0 0 4.3376 -2.7777 -3.2146 H 0 0 0.7725 -6.4100 1.3466 H 0 0 3.1057 -6.4357 1.6981 H 0 0 3.3007 -4.7127 1.0550 H 0 0 -2.7494 -4.6588 1.6455 H 0 0 -1.3504 -5.3147 2.5005 H 0 0 -1.9101 -6.0773 0.9955 H 0 0 3.5578 3.4130 2.5450 H 0 0 2.6105 4.8994 2.4784 H 0 0 3.5494 4.4070 1.0706 H 0 0 -0.3314 4.9536 4.2434 H 0 0 -3.6519 3.0719 1.1251 H 0 0 -2.3612 4.1027 1.5867 H 0 0 -2.9124 0.8851 3.9812 H 0 0 -4.1254 3.0215 -1.0059 H 0 0 -5.5459 2.0038 -0.9503 H 0 0 -5.0953 2.5964 -3.2332 H 0 0 -4.8853 0.8764 -3.0636 H 0 0 -1.7198 3.3319 -3.6332 H 0 0 -6.0812 -0.5074 -0.6721 H 0 0 -5.2779 -1.1211 0.7842 H 0 0 -5.3669 -2.1204 -0.6736 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 197 > 9.93371000000002 > 133.52592 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.2289 3.4267 1.8994 C 0 0 -0.4799 2.4964 1.0124 C 0 0 0.5417 1.7980 0.3969 N 0 0 1.7818 2.0878 0.9045 C 0 0 1.5625 3.2037 1.8288 C 0 0 2.9490 1.4750 0.6611 C 0 0 2.9834 0.2308 -0.1429 C 0 0 2.0829 -0.7106 -0.1081 N 0 0 2.5628 -1.7115 -0.9222 C 0 0 3.8353 -1.2693 -1.4730 C 0 0 4.1446 -0.0488 -1.0080 C 0 0 1.9833 -2.9088 -1.1205 C 0 0 0.7627 -3.2974 -0.5048 C 0 0 -0.3389 -2.4970 -0.6889 N 0 0 -1.4440 -3.0173 -0.0560 C 0 0 -1.0636 -4.2319 0.4961 C 0 0 0.3382 -4.4023 0.2174 C 0 0 -2.6894 -2.3354 -0.1429 C 0 0 -2.8188 -0.9976 -0.1059 C 0 0 -1.8518 -0.0474 0.0673 N 0 0 -2.2083 1.3076 -0.2957 C 0 0 3 0 0 0 -3.6723 1.1403 -0.8109 C 0 0 2 0 0 0 -4.1320 -0.2776 -0.3441 C 0 0 2 0 0 0 -1.8068 2.2552 0.8412 C 0 0 5.3221 0.8279 -1.2411 C 0 0 5.0101 1.9566 -2.2125 C 0 0 4.6324 -2.1010 -2.4208 C 0 0 1.1211 -5.5349 0.6141 C 0 0 2.4481 -5.5866 0.7853 C 0 0 -1.9407 -5.1768 1.2438 C 0 0 2.6780 3.9264 2.5031 C 0 0 -0.3266 4.5464 2.6631 C 0 0 -0.2653 4.6366 3.8800 O 0 0 -0.8615 5.4898 1.8520 O 0 0 -2.8866 2.8487 1.7133 C 0 0 -2.7617 2.5014 3.1855 C 0 0 -2.4397 1.2081 3.4304 O 0 0 -2.9966 3.3036 4.0822 O 0 0 -3.7930 1.3155 -2.3532 C 0 0 -3.1046 0.2918 -3.2627 C 0 0 -1.6390 0.5659 -3.4829 C 0 0 -0.9002 -0.5555 -3.2998 O 0 0 -1.1656 1.6469 -3.8032 O 0 0 -4.7211 -0.7727 -1.1249 H 0 0 -4.9804 -0.2253 0.9253 C 0 0 -4.3337 1.9097 -0.4026 H 0 0 0.3906 1.0498 -0.2621 H 0 0 3.8788 1.8114 1.1050 H 0 0 2.4793 -3.6589 -1.7303 H 0 0 -0.3364 -1.6403 -1.2261 H 0 0 -3.5807 -2.9461 -0.2620 H 0 0 -0.9098 -0.3071 0.3264 H 0 0 -1.6001 1.6142 -1.1522 H 0 0 5.6769 1.2440 -0.2919 H 0 0 6.1612 0.2452 -1.6367 H 0 0 4.6942 1.5646 -3.1853 H 0 0 4.2153 2.6071 -1.8335 H 0 0 5.9007 2.5732 -2.3710 H 0 0 4.0387 -2.3523 -3.3063 H 0 0 4.9543 -3.0313 -1.9412 H 0 0 5.5304 -1.5853 -2.7729 H 0 0 0.5747 -6.4516 0.8289 H 0 0 3.0973 -4.7322 0.6385 H 0 0 2.9165 -6.5127 1.1034 H 0 0 -1.4772 -5.4630 2.1936 H 0 0 -2.9146 -4.7336 1.4732 H 0 0 -2.1109 -6.0823 0.6528 H 0 0 3.3808 4.3248 1.7635 H 0 0 3.2230 3.2531 3.1729 H 0 0 2.3261 4.7712 3.1022 H 0 0 -0.8206 5.3010 0.8897 H 0 0 -2.8946 3.9371 1.5998 H 0 0 -3.8869 2.5177 1.4349 H 0 0 -2.3214 0.6367 2.6430 H 0 0 -4.8653 1.2845 -2.5905 H 0 0 -3.4578 2.3277 -2.6134 H 0 0 -3.2495 -0.7307 -2.9043 H 0 0 -3.5662 0.3300 -4.2575 H 0 0 0.0563 -0.3908 -3.4426 H 0 0 -5.8769 0.3826 0.7635 H 0 0 -5.3080 -1.2306 1.2127 H 0 0 -4.4344 0.1959 1.7731 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 198 > 10.78008 > 134.37229 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.7646 3.5021 1.9817 C 0 0 -0.0164 2.6532 1.0700 C 0 0 0.9394 1.8184 0.5219 N 0 0 2.2069 2.0397 0.9995 C 0 0 2.0720 3.1579 1.9345 C 0 0 3.3423 1.3886 0.7089 C 0 0 3.3148 0.1760 -0.1388 C 0 0 2.3521 -0.7005 -0.1622 N 0 0 2.7750 -1.6913 -1.0178 C 0 0 4.0821 -1.3134 -1.5312 C 0 0 4.4749 -0.1504 -0.9887 C 0 0 2.1112 -2.8296 -1.2818 C 0 0 0.8600 -3.1502 -0.6887 C 0 0 -0.1755 -2.2548 -0.7958 N 0 0 -1.2955 -2.7266 -0.1541 C 0 0 -0.9961 -3.9955 0.3293 C 0 0 0.3665 -4.2694 -0.0360 C 0 0 -2.4922 -1.9607 -0.1575 C 0 0 -2.5541 -0.6197 -0.0889 C 0 0 -1.5510 0.3000 0.0458 N 0 0 -1.8801 1.6751 -0.2897 C 0 0 3 0 0 0 -3.4121 1.5670 -0.6107 C 0 0 2 0 0 0 -3.8592 0.1344 -0.1983 C 0 0 2 0 0 0 -1.3432 2.6533 0.7713 C 0 0 5.6958 0.6700 -1.2009 C 0 0 6.7820 0.3507 -0.1847 C 0 0 4.8363 -2.1486 -2.5102 C 0 0 1.1602 -5.4339 0.2177 C 0 0 0.7232 -6.6936 0.3342 C 0 0 -1.9314 -4.8720 1.0902 C 0 0 3.2214 3.7284 2.6934 C 0 0 0.2867 4.5555 2.8744 C 0 0 -0.2446 4.3666 3.9556 O 0 0 0.5268 5.7646 2.3180 O 0 0 -2.3146 3.6757 1.3166 C 0 0 -3.1615 3.1456 2.4489 C 0 0 -2.4560 2.3804 3.3154 O 0 0 -4.3448 3.4192 2.6016 O 0 0 -3.7155 1.8982 -2.0961 C 0 0 -3.0603 1.0253 -3.1725 C 0 0 -3.8167 -0.2356 -3.5001 C 0 0 -5.0716 0.0344 -3.9339 O 0 0 -3.3507 -1.3638 -3.4264 O 0 0 -4.5203 -0.3057 -0.9513 H 0 0 -4.6030 0.1263 1.1385 C 0 0 -4.0000 2.2891 -0.0385 H 0 0 0.7510 1.1570 -0.2149 H 0 0 4.2960 1.6859 1.1289 H 0 0 2.5584 -3.5871 -1.9193 H 0 0 -0.1176 -1.3692 -1.2806 H 0 0 -3.4239 -2.5177 -0.2270 H 0 0 -0.6079 -0.0052 0.2389 H 0 0 -1.3511 1.9428 -1.2132 H 0 0 5.4477 1.7365 -1.1547 H 0 0 6.0924 0.5037 -2.2090 H 0 0 7.0959 -0.6962 -0.2579 H 0 0 6.4421 0.5320 0.8401 H 0 0 7.6608 0.9786 -0.3633 H 0 0 5.0351 -3.1432 -2.0972 H 0 0 5.8032 -1.7084 -2.7717 H 0 0 4.2662 -2.2636 -3.4380 H 0 0 2.2366 -5.2883 0.2942 H 0 0 1.4295 -7.4978 0.5143 H 0 0 -0.3209 -6.9655 0.2376 H 0 0 -1.4152 -5.3784 1.9117 H 0 0 -2.3689 -5.6253 0.4279 H 0 0 -2.7501 -4.2961 1.5339 H 0 0 3.7002 2.9573 3.3060 H 0 0 2.9164 4.5349 3.3668 H 0 0 3.9679 4.1401 2.0062 H 0 0 0.2174 6.4985 2.8905 H 0 0 -2.9708 4.0261 0.5124 H 0 0 -1.8291 4.5863 1.6675 H 0 0 -3.0115 2.0636 4.0592 H 0 0 -3.3869 2.9325 -2.2661 H 0 0 -4.8044 1.9046 -2.2294 H 0 0 -2.0341 0.7510 -2.9118 H 0 0 -2.9927 1.5951 -4.1079 H 0 0 -5.5612 -0.7833 -4.1659 H 0 0 -5.4832 0.7763 1.0960 H 0 0 -3.9684 0.4613 1.9640 H 0 0 -4.9494 -0.8843 1.3824 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 199 > 10.98483 > 134.57704 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4585 3.5102 1.8194 C 0 0 -0.3079 2.6094 0.9494 C 0 0 0.6707 1.8696 0.3134 N 0 0 1.9334 2.1131 0.7884 C 0 0 1.7803 3.2359 1.7164 C 0 0 3.0691 1.4553 0.5156 C 0 0 3.0209 0.2049 -0.2759 C 0 0 2.0990 -0.7095 -0.1711 N 0 0 2.4952 -1.7303 -1.0048 C 0 0 3.7394 -1.3293 -1.6436 C 0 0 4.1133 -0.1144 -1.2124 C 0 0 1.8627 -2.9082 -1.1498 C 0 0 0.6700 -3.2267 -0.4472 C 0 0 -0.4277 -2.4306 -0.6660 N 0 0 -1.5037 -2.8528 0.0783 C 0 0 -1.1173 -4.0122 0.7343 C 0 0 0.2666 -4.2416 0.4065 C 0 0 -2.7303 -2.1393 -0.0116 C 0 0 -2.8068 -0.7969 -0.0386 C 0 0 -1.7950 0.1166 0.0640 N 0 0 -2.1103 1.4778 -0.3121 C 0 0 3 0 0 0 -3.5921 1.3524 -0.7878 C 0 0 2 0 0 0 -4.0954 -0.0336 -0.2718 C 0 0 2 0 0 0 -1.6470 2.4225 0.8052 C 0 0 5.2933 0.7299 -1.5331 C 0 0 4.9420 1.8649 -2.4838 C 0 0 4.4439 -2.1899 -2.6370 C 0 0 1.0528 -5.3382 0.8904 C 0 0 2.3879 -5.4237 0.9475 C 0 0 -1.9683 -4.8480 1.6278 C 0 0 2.9387 3.9094 2.3686 C 0 0 -0.0322 4.6423 2.6081 C 0 0 0.0453 4.7074 3.8255 O 0 0 -0.5250 5.6257 1.8183 O 0 0 -2.6826 3.0719 1.6901 C 0 0 -2.5537 2.7291 3.1631 C 0 0 -2.2672 1.4289 3.4145 O 0 0 -2.7567 3.5438 4.0564 O 0 0 -3.7397 1.4890 -2.3318 C 0 0 -3.1174 0.4126 -3.2282 C 0 0 -1.6354 0.5609 -3.4538 C 0 0 -1.3452 1.7207 -4.0925 O 0 0 -0.7948 -0.2663 -3.1307 O 0 0 -4.7170 -0.5278 -1.0282 H 0 0 -4.9183 0.0852 1.0093 C 0 0 -4.2130 2.1586 -0.3871 H 0 0 0.4749 1.1300 -0.3438 H 0 0 4.0255 1.7534 0.9286 H 0 0 2.2829 -3.6850 -1.7817 H 0 0 -0.4364 -1.6291 -1.2826 H 0 0 -3.6444 -2.7237 -0.0734 H 0 0 -0.8555 -0.1755 0.2988 H 0 0 -1.5142 1.7539 -1.1886 H 0 0 5.7262 1.1376 -0.6130 H 0 0 6.0853 0.1244 -1.9868 H 0 0 4.5424 1.4794 -3.4280 H 0 0 4.1974 2.5402 -2.0503 H 0 0 5.8357 2.4547 -2.7118 H 0 0 5.3324 -1.7046 -3.0509 H 0 0 3.7842 -2.4253 -3.4790 H 0 0 4.7666 -3.1283 -2.1744 H 0 0 0.5040 -6.1932 1.2811 H 0 0 3.0484 -4.6296 0.6224 H 0 0 2.8549 -6.3165 1.3517 H 0 0 -1.5005 -4.9537 2.6122 H 0 0 -2.9589 -4.4073 1.7775 H 0 0 -2.1052 -5.8456 1.1981 H 0 0 3.6398 4.2835 1.6151 H 0 0 3.4707 3.2108 3.0224 H 0 0 2.6342 4.7638 2.9799 H 0 0 -0.4989 5.4524 0.8528 H 0 0 -2.6365 4.1589 1.5698 H 0 0 -3.7018 2.7905 1.4265 H 0 0 -2.1752 0.8475 2.6310 H 0 0 -4.8171 1.4975 -2.5458 H 0 0 -3.3691 2.4790 -2.6262 H 0 0 -3.3161 -0.5964 -2.8571 H 0 0 -3.5866 0.4574 -4.2199 H 0 0 -0.3826 1.8180 -4.2542 H 0 0 -4.3400 0.5021 1.8375 H 0 0 -5.7911 0.7268 0.8477 H 0 0 -5.2831 -0.8979 1.3268 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 200 > 11.15856 > 134.75077 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0247 3.4014 1.7705 C 0 0 -0.6012 2.0934 1.4961 C 0 0 0.4886 1.2485 1.3707 N 0 0 1.6998 1.8830 1.5323 C 0 0 1.3699 3.2847 1.7923 C 0 0 2.9492 1.3974 1.4934 C 0 0 3.2441 -0.0101 1.1563 C 0 0 2.4932 -0.7880 0.4342 N 0 0 3.1953 -1.9650 0.3105 C 0 0 4.4387 -1.8309 1.0499 C 0 0 4.5220 -0.6079 1.5945 C 0 0 2.8083 -3.0308 -0.4087 C 0 0 1.5856 -3.0792 -1.1289 C 0 0 0.4300 -2.7087 -0.4800 N 0 0 -0.6648 -2.9189 -1.2791 C 0 0 -0.2106 -3.4235 -2.4886 C 0 0 1.2193 -3.5161 -2.3927 C 0 0 -1.9623 -2.7137 -0.7534 C 0 0 -2.3302 -1.6867 0.0294 C 0 0 -1.6460 -0.5597 0.4329 N 0 0 -2.4184 0.3228 1.2971 C 0 0 3 0 0 0 -3.8727 -0.0445 0.8379 C 0 0 2 0 0 0 -3.7581 -1.5716 0.5459 C 0 0 2 0 0 0 -1.9221 1.7677 1.4368 C 0 0 5.5601 0.0041 2.4658 C 0 0 6.5956 0.7795 1.6652 C 0 0 5.4425 -2.9302 1.1469 C 0 0 2.0816 -4.0131 -3.4228 C 0 0 3.3723 -3.7112 -3.6123 C 0 0 -1.0512 -3.8128 -3.6563 C 0 0 2.3974 4.3381 2.0414 C 0 0 -0.5998 4.6976 2.0421 C 0 0 -0.8123 5.5443 1.1878 O 0 0 -0.8524 4.8587 3.3637 O 0 0 -3.0069 2.7750 1.7852 C 0 0 -3.3420 3.8045 0.7251 C 0 0 -2.5846 3.7079 -0.3908 O 0 0 -4.2090 4.6576 0.8719 O 0 0 -4.4775 0.6971 -0.3814 C 0 0 -3.6936 0.6723 -1.6911 C 0 0 -4.5018 1.3015 -2.7999 C 0 0 -4.3967 2.6516 -2.8272 O 0 0 -5.1974 0.6652 -3.5811 O 0 0 -4.4862 -1.8796 -0.2144 H 0 0 -3.9728 -2.4217 1.7995 C 0 0 -4.5657 0.1163 1.6747 H 0 0 0.4155 0.2478 1.2797 H 0 0 3.8010 2.0430 1.6762 H 0 0 3.4617 -3.8941 -0.4973 H 0 0 0.3895 -2.3798 0.4758 H 0 0 -2.7133 -3.4546 -1.0195 H 0 0 -0.7706 -0.3119 -0.0070 H 0 0 -2.3207 -0.0774 2.3182 H 0 0 6.0703 -0.7727 3.0470 H 0 0 5.0936 0.6631 3.2065 H 0 0 6.1379 1.5950 1.0963 H 0 0 7.3413 1.2157 2.3377 H 0 0 7.1204 0.1260 0.9599 H 0 0 5.7967 -3.2183 0.1515 H 0 0 5.0049 -3.8101 1.6298 H 0 0 6.3210 -2.6386 1.7296 H 0 0 1.6327 -4.6859 -4.1515 H 0 0 3.9134 -4.1473 -4.4462 H 0 0 3.9175 -3.0247 -2.9755 H 0 0 -1.1022 -4.9031 -3.7389 H 0 0 -0.6321 -3.4127 -4.5852 H 0 0 -2.0726 -3.4297 -3.5663 H 0 0 1.9539 5.3229 2.2146 H 0 0 3.0676 4.4319 1.1805 H 0 0 2.9958 4.0919 2.9246 H 0 0 -0.6196 4.0968 3.9373 H 0 0 -2.7349 3.3066 2.7016 H 0 0 -3.9398 2.2634 2.0406 H 0 0 -2.7827 4.4286 -1.0264 H 0 0 -4.6929 1.7340 -0.1129 H 0 0 -5.4697 0.2618 -0.5697 H 0 0 -3.4817 -0.3511 -2.0155 H 0 0 -2.7294 1.1833 -1.6075 H 0 0 -3.8129 3.0316 -2.1383 H 0 0 -4.9784 -2.2615 2.2026 H 0 0 -3.2523 -2.1897 2.5908 H 0 0 -3.8739 -3.4875 1.5659 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 201 > 11.18649 > 134.7787 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6434 3.2111 2.2101 C 0 0 -0.1497 2.3103 1.3621 C 0 0 0.8088 1.5751 0.6906 N 0 0 2.0928 1.8686 1.0776 C 0 0 1.9627 2.9754 2.0286 C 0 0 3.2432 1.2811 0.7197 C 0 0 3.2415 0.0607 -0.1165 C 0 0 2.3241 -0.8625 -0.0931 N 0 0 2.7736 -1.8496 -0.9391 C 0 0 4.0445 -1.4174 -1.4994 C 0 0 4.3857 -0.2171 -1.0057 C 0 0 2.1670 -3.0295 -1.1546 C 0 0 0.9402 -3.4024 -0.5413 C 0 0 -0.1247 -2.5365 -0.6319 N 0 0 -1.2565 -3.0932 -0.0862 C 0 0 -0.9176 -4.3541 0.3802 C 0 0 0.4791 -4.5431 0.0992 C 0 0 -2.4879 -2.3981 -0.1962 C 0 0 -2.6472 -1.0851 0.0446 C 0 0 -1.7450 -0.1656 0.5080 N 0 0 -2.0449 1.2133 0.1695 C 0 0 3 0 0 0 -3.5715 1.1537 -0.1486 C 0 0 2 0 0 0 -3.9335 -0.3603 -0.2933 C 0 0 2 0 0 0 -1.4947 2.1627 1.2429 C 0 0 5.5834 0.6353 -1.2298 C 0 0 5.2976 1.7953 -2.1720 C 0 0 4.8085 -2.2357 -2.4852 C 0 0 1.2262 -5.7283 0.3990 C 0 0 2.5451 -5.8177 0.6133 C 0 0 -1.8365 -5.3312 1.0297 C 0 0 3.1342 3.6717 2.6333 C 0 0 0.1682 4.3000 3.0623 C 0 0 -0.2677 5.3641 2.6565 O 0 0 0.2805 3.9437 4.3619 O 0 0 -2.4901 2.8773 2.1280 C 0 0 -3.1608 4.0581 1.4636 C 0 0 -2.3607 4.6897 0.5719 O 0 0 -4.2925 4.4372 1.7370 O 0 0 -4.0440 2.0088 -1.3498 C 0 0 -3.2209 2.0003 -2.6384 C 0 0 -3.1888 0.6674 -3.3315 C 0 0 -1.9773 0.0749 -3.2038 O 0 0 -4.1354 0.1672 -3.9224 O 0 0 -4.2372 -0.6017 -1.3158 H 0 0 -5.0765 -0.7451 0.6494 C 0 0 -4.1489 1.5276 0.7029 H 0 0 0.5919 0.8410 0.0341 H 0 0 4.2003 1.6316 1.0888 H 0 0 2.6400 -3.7759 -1.7872 H 0 0 -0.0919 -1.6351 -1.0895 H 0 0 -3.3401 -2.9752 -0.5471 H 0 0 -0.8125 -0.4608 0.7684 H 0 0 -1.5014 1.4317 -0.7543 H 0 0 6.4043 0.0399 -1.6447 H 0 0 5.9567 1.0188 -0.2740 H 0 0 4.5098 2.4489 -1.7829 H 0 0 4.9851 1.4343 -3.1578 H 0 0 6.2008 2.3999 -2.3069 H 0 0 5.1243 -3.1840 -2.0382 H 0 0 5.7068 -1.7242 -2.8422 H 0 0 4.1933 -2.4522 -3.3649 H 0 0 0.6579 -6.6520 0.4947 H 0 0 2.9928 -6.7785 0.8474 H 0 0 3.2064 -4.9596 0.5823 H 0 0 -2.7906 -4.8700 1.3045 H 0 0 -1.3901 -5.7334 1.9448 H 0 0 -2.0442 -6.1633 0.3497 H 0 0 3.7346 2.9743 3.2269 H 0 0 2.8355 4.4891 3.2958 H 0 0 3.7691 4.1025 1.8517 H 0 0 -0.0374 4.6495 4.9642 H 0 0 -2.0462 3.2339 3.0585 H 0 0 -3.2590 2.1694 2.4556 H 0 0 -2.8033 5.4673 0.1698 H 0 0 -4.0942 3.0526 -1.0169 H 0 0 -5.0782 1.7265 -1.5881 H 0 0 -2.2039 2.3716 -2.4792 H 0 0 -3.6645 2.7077 -3.3514 H 0 0 -1.9539 -0.8053 -3.6361 H 0 0 -5.9711 -0.1530 0.4293 H 0 0 -4.8076 -0.5765 1.6985 H 0 0 -5.3411 -1.8021 0.5391 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 202 > 11.25038 > 134.84259 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6327 3.1880 2.1736 C 0 0 -0.0639 2.2891 1.2366 C 0 0 0.9504 1.4702 0.7744 N 0 0 2.1825 1.7654 1.3109 C 0 0 1.9503 2.8923 2.2145 C 0 0 3.3740 1.1883 1.0996 C 0 0 3.5041 -0.0221 0.2641 C 0 0 2.5869 -0.9317 0.1145 N 0 0 3.1612 -1.9078 -0.6649 C 0 0 4.5103 -1.4836 -0.9990 C 0 0 4.7820 -0.3058 -0.4166 C 0 0 2.5815 -3.0716 -1.0005 C 0 0 1.2718 -3.4311 -0.5826 C 0 0 0.2439 -2.5365 -0.7621 N 0 0 -0.9476 -3.0829 -0.3560 C 0 0 -0.6862 -4.3635 0.1162 C 0 0 0.7201 -4.5911 -0.0608 C 0 0 -2.1563 -2.3756 -0.5775 C 0 0 -2.3430 -1.0551 -0.4046 C 0 0 -1.4981 -0.0928 0.0844 N 0 0 -1.8822 1.2791 -0.2081 C 0 0 3 0 0 0 -3.4263 1.1111 -0.4289 C 0 0 2 0 0 0 -3.6409 -0.3820 -0.8181 C 0 0 2 0 0 0 -1.3684 2.2795 0.8486 C 0 0 5.9925 0.5556 -0.4622 C 0 0 6.9365 0.2736 0.6973 C 0 0 5.4219 -2.2934 -1.8576 C 0 0 1.4959 -5.7584 0.2321 C 0 0 1.0796 -7.0297 0.1826 C 0 0 -1.7011 -5.3007 0.6753 C 0 0 3.0288 3.5235 3.0295 C 0 0 0.0822 4.2502 3.0132 C 0 0 -0.4796 4.0732 4.0813 O 0 0 0.3148 5.4520 2.4389 O 0 0 -2.3491 3.3288 1.3452 C 0 0 -2.1932 4.6876 0.6910 C 0 0 -1.5391 4.6459 -0.4935 O 0 0 -2.6527 5.7194 1.1651 O 0 0 -3.9371 2.1008 -1.5017 C 0 0 -5.4523 2.1153 -1.7120 C 0 0 -5.9627 1.1042 -2.7079 C 0 0 -5.2961 1.1733 -3.8849 O 0 0 -6.9056 0.3509 -2.5088 O 0 0 -3.7634 -0.4826 -1.9032 H 0 0 -4.8514 -0.9790 -0.0917 C 0 0 -3.9634 1.2827 0.5112 H 0 0 0.8305 0.7894 0.0407 H 0 0 4.2737 1.5593 1.5775 H 0 0 3.1378 -3.8161 -1.5629 H 0 0 0.3464 -1.6203 -1.1780 H 0 0 -2.9835 -2.9722 -0.9558 H 0 0 -0.5912 -0.3534 0.4456 H 0 0 -1.4236 1.5608 -1.1666 H 0 0 5.7059 1.6134 -0.4568 H 0 0 6.5314 0.4020 -1.4044 H 0 0 7.2879 -0.7635 0.6779 H 0 0 6.4538 0.4492 1.6639 H 0 0 7.8134 0.9261 0.6367 H 0 0 5.5930 -3.2810 -1.4165 H 0 0 6.4015 -1.8224 -1.9821 H 0 0 4.9932 -2.4271 -2.8563 H 0 0 2.5427 -5.6030 0.4874 H 0 0 1.7697 -7.8358 0.4105 H 0 0 0.0714 -7.3072 -0.0998 H 0 0 -2.5823 -4.7629 1.0406 H 0 0 -1.2943 -5.8615 1.5224 H 0 0 -2.0299 -6.0074 -0.0928 H 0 0 3.4998 2.7835 3.6852 H 0 0 2.6535 4.3285 3.6683 H 0 0 3.7984 3.9544 2.3806 H 0 0 -0.0348 6.1911 2.9812 H 0 0 -2.2526 3.4469 2.4271 H 0 0 -3.3903 3.0419 1.2045 H 0 0 -1.4716 5.5334 -0.9058 H 0 0 -3.4139 1.9166 -2.4474 H 0 0 -3.6524 3.1128 -1.1976 H 0 0 -5.7579 3.0983 -2.0911 H 0 0 -5.9735 1.9728 -0.7594 H 0 0 -5.6465 0.5333 -4.5406 H 0 0 -5.7497 -0.3748 -0.2371 H 0 0 -4.6755 -1.0482 0.9882 H 0 0 -5.0739 -1.9868 -0.4577 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 203 > 11.33135 > 134.92356 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.6255 3.5004 -0.5281 C 0 0 -0.1608 2.2583 -0.4642 C 0 0 0.6610 1.3928 0.2448 N 0 0 1.9045 1.9296 0.5073 C 0 0 1.8135 3.3331 0.0896 C 0 0 3.0509 1.3836 0.9427 C 0 0 3.2982 -0.0689 1.0717 C 0 0 2.5326 -1.0161 0.6203 N 0 0 3.2361 -2.1866 0.8146 C 0 0 4.4895 -1.8573 1.4684 C 0 0 4.5752 -0.5324 1.6591 C 0 0 2.8377 -3.4100 0.4227 C 0 0 1.5695 -3.6556 -0.1706 C 0 0 0.4893 -2.9723 0.3228 N 0 0 -0.6602 -3.3549 -0.3084 C 0 0 -0.3364 -4.3278 -1.2390 C 0 0 1.0870 -4.5314 -1.1339 C 0 0 -1.8521 -2.7796 0.1790 C 0 0 -2.1166 -1.4658 0.0762 C 0 0 -1.4658 -0.4963 -0.6580 N 0 0 -2.2067 0.7479 -0.7301 C 0 0 3 0 0 0 -2.9578 0.7162 0.6389 C 0 0 2 0 0 0 -3.2710 -0.8006 0.8280 C 0 0 2 0 0 0 -1.3677 1.9908 -1.0256 C 0 0 5.6279 0.2867 2.3168 C 0 0 6.6685 0.7864 1.3254 C 0 0 5.4960 -2.8891 1.8523 C 0 0 1.9336 -5.4343 -1.8538 C 0 0 1.5851 -6.6070 -2.3966 C 0 0 -1.3019 -5.0087 -2.1444 C 0 0 2.8843 4.3427 0.3437 C 0 0 0.2033 4.8265 -0.9757 C 0 0 -0.6093 5.5288 -0.3981 O 0 0 0.8532 5.1554 -2.1154 O 0 0 -1.9389 2.8270 -2.1660 C 0 0 -3.3020 3.4332 -1.9280 C 0 0 -3.2740 4.5210 -1.1236 O 0 0 -4.3346 2.9930 -2.4187 O 0 0 -4.1888 1.6361 0.6499 C 0 0 -5.0630 1.5658 1.8986 C 0 0 -6.1106 2.6533 1.9091 C 0 0 -6.7944 2.6295 3.0820 O 0 0 -6.3403 3.4438 1.0063 O 0 0 -4.2175 -1.0552 0.3350 H 0 0 -3.3066 -1.2105 2.3044 C 0 0 -2.2729 1.0436 1.4352 H 0 0 0.4444 0.4162 0.3787 H 0 0 3.9235 2.0146 1.0758 H 0 0 3.4931 -4.2668 0.5523 H 0 0 0.5324 -2.2917 1.0699 H 0 0 -2.5139 -3.4312 0.7414 H 0 0 -0.7513 -0.7522 -1.3285 H 0 0 -2.9417 0.6179 -1.5368 H 0 0 5.1768 1.1355 2.8428 H 0 0 6.1316 -0.3003 3.0935 H 0 0 7.4248 1.3851 1.8432 H 0 0 6.2188 1.4119 0.5477 H 0 0 7.1798 -0.0491 0.8348 H 0 0 6.3823 -2.4501 2.3197 H 0 0 5.8377 -3.4419 0.9709 H 0 0 5.0665 -3.6002 2.5659 H 0 0 2.9821 -5.1555 -1.9468 H 0 0 2.3291 -7.2092 -2.9085 H 0 0 0.5817 -7.0095 -2.3373 H 0 0 -1.5441 -6.0055 -1.7629 H 0 0 -0.8913 -5.1045 -3.1544 H 0 0 -2.2371 -4.4448 -2.2279 H 0 0 3.1284 4.3844 1.4105 H 0 0 2.5877 5.3524 0.0449 H 0 0 3.7923 4.0903 -0.2137 H 0 0 0.5948 6.0441 -2.4408 H 0 0 -1.2755 3.6141 -2.5261 H 0 0 -2.0385 2.1689 -3.0417 H 0 0 -2.3884 4.7633 -0.7833 H 0 0 -3.8360 2.6670 0.5536 H 0 0 -4.8145 1.4288 -0.2268 H 0 0 -4.4414 1.6873 2.7924 H 0 0 -5.5911 0.6079 1.9359 H 0 0 -7.4877 3.3227 3.1133 H 0 0 -2.3365 -1.0448 2.7876 H 0 0 -3.5563 -2.2710 2.4144 H 0 0 -4.0543 -0.6574 2.8737 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 204 > 11.51908 > 135.11129 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5889 3.5063 -0.4453 C 0 0 -0.1795 2.2521 -0.4095 C 0 0 0.6561 1.3809 0.2757 N 0 0 1.8954 1.9265 0.5411 C 0 0 1.7822 3.3396 0.1624 C 0 0 3.0530 1.3836 0.9499 C 0 0 3.3182 -0.0690 1.0398 C 0 0 2.5500 -1.0148 0.5894 N 0 0 3.2673 -2.1824 0.7450 C 0 0 4.5351 -1.8535 1.3712 C 0 0 4.6143 -0.5315 1.5846 C 0 0 2.8693 -3.4033 0.3451 C 0 0 1.5916 -3.6593 -0.2241 C 0 0 0.5168 -2.9625 0.2624 N 0 0 -0.6424 -3.3745 -0.3322 C 0 0 -0.3281 -4.3692 -1.2431 C 0 0 1.0975 -4.5615 -1.1571 C 0 0 -1.8332 -2.8068 0.1676 C 0 0 -2.1061 -1.4937 0.0814 C 0 0 -1.4636 -0.5111 -0.6430 N 0 0 -2.2121 0.7292 -0.6965 C 0 0 3 0 0 0 -2.9566 0.6758 0.6757 C 0 0 2 0 0 0 -3.2641 -0.8448 0.8430 C 0 0 2 0 0 0 -1.3832 1.9818 -0.9760 C 0 0 5.6784 0.2850 2.2276 C 0 0 6.6784 0.8243 1.2152 C 0 0 5.5621 -2.8825 1.7054 C 0 0 1.9352 -5.4818 -1.8655 C 0 0 1.5855 -6.6806 -2.3473 C 0 0 -1.3047 -5.0827 -2.1105 C 0 0 2.8362 4.3585 0.4469 C 0 0 0.1372 4.8385 -0.8443 C 0 0 -0.6980 5.4961 -0.2470 O 0 0 0.7859 5.2277 -1.9655 O 0 0 -1.9564 2.8278 -2.1083 C 0 0 -3.3363 3.3994 -1.8813 C 0 0 -3.3386 4.5034 -1.0988 O 0 0 -4.3567 2.9188 -2.3596 O 0 0 -4.1895 1.5918 0.7069 C 0 0 -5.0348 1.5242 1.9710 C 0 0 -6.0526 2.6337 1.9761 C 0 0 -5.5590 3.7480 2.5694 O 0 0 -7.1691 2.5580 1.4835 O 0 0 -4.2095 -1.0956 0.3456 H 0 0 -3.2997 -1.2775 2.3125 C 0 0 -2.2683 0.9929 1.4733 H 0 0 0.4544 0.3978 0.3831 H 0 0 3.9190 2.0221 1.0904 H 0 0 3.5366 -4.2543 0.4497 H 0 0 0.5685 -2.2618 0.9902 H 0 0 -2.4933 -3.4691 0.7193 H 0 0 -0.7509 -0.7544 -1.3198 H 0 0 -2.9497 0.6052 -1.5015 H 0 0 5.2339 1.1132 2.7906 H 0 0 6.2161 -0.3143 2.9714 H 0 0 7.4428 1.4214 1.7227 H 0 0 6.1946 1.4621 0.4686 H 0 0 7.1845 0.0088 0.6872 H 0 0 6.4570 -2.4442 2.1567 H 0 0 5.8842 -3.4133 0.8032 H 0 0 5.1604 -3.6130 2.4153 H 0 0 2.9767 -5.1944 -2.0008 H 0 0 2.3212 -7.2955 -2.8559 H 0 0 0.5894 -7.0913 -2.2391 H 0 0 -1.5431 -6.0639 -1.6887 H 0 0 -0.9067 -5.2178 -3.1209 H 0 0 -2.2399 -4.5209 -2.2040 H 0 0 3.0821 4.3695 1.5143 H 0 0 2.5218 5.3722 0.1817 H 0 0 3.7473 4.1402 -0.1197 H 0 0 0.5060 6.1210 -2.2587 H 0 0 -1.3044 3.6349 -2.4446 H 0 0 -2.0293 2.1837 -2.9969 H 0 0 -2.4595 4.7798 -0.7683 H 0 0 -3.8448 2.6240 0.5961 H 0 0 -4.8328 1.3785 -0.1557 H 0 0 -4.4182 1.6048 2.8732 H 0 0 -5.5860 0.5802 2.0325 H 0 0 -6.2074 4.4840 2.5601 H 0 0 -2.3327 -1.1098 2.8005 H 0 0 -3.5396 -2.3420 2.4059 H 0 0 -4.0550 -0.7407 2.8872 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 205 > 12.32849 > 135.9207 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.0523 3.5145 1.7708 C 0 0 -0.6083 2.2292 1.4739 C 0 0 0.4564 1.3505 1.3655 N 0 0 1.6820 1.9417 1.5743 C 0 0 1.3912 3.3517 1.8343 C 0 0 2.9146 1.4138 1.5713 C 0 0 3.1694 0.0033 1.2164 C 0 0 2.4224 -0.7266 0.4422 N 0 0 3.0829 -1.9273 0.3204 C 0 0 4.2953 -1.8611 1.1171 C 0 0 4.4012 -0.6554 1.6956 C 0 0 2.6840 -2.9582 -0.4416 C 0 0 1.4899 -2.9302 -1.2093 C 0 0 0.3237 -2.5549 -0.5831 N 0 0 -0.7472 -2.6881 -1.4293 C 0 0 -0.2650 -3.1485 -2.6455 C 0 0 1.1585 -3.2843 -2.5076 C 0 0 -2.0537 -2.4658 -0.9332 C 0 0 -2.4194 -1.4435 -0.1428 C 0 0 -1.7182 -0.3456 0.3031 N 0 0 -2.4672 0.5136 1.2098 C 0 0 3 0 0 0 -3.9343 0.1823 0.7578 C 0 0 2 0 0 0 -3.8464 -1.3241 0.3700 C 0 0 2 0 0 0 -1.9369 1.9430 1.3906 C 0 0 5.4198 -0.1070 2.6288 C 0 0 6.5287 0.6327 1.8953 C 0 0 5.2481 -3.0025 1.2340 C 0 0 2.0442 -3.7419 -3.5361 C 0 0 3.3521 -3.4801 -3.6534 C 0 0 -1.0711 -3.4548 -3.8611 C 0 0 2.4467 4.3719 2.1021 C 0 0 -0.5358 4.8371 1.9889 C 0 0 -0.7477 5.6436 1.0965 O 0 0 -0.7614 5.0694 3.3045 O 0 0 -2.9919 2.9786 1.7433 C 0 0 -3.3313 3.9868 0.6634 C 0 0 -2.5864 3.8585 -0.4577 O 0 0 -4.1957 4.8448 0.7967 O 0 0 -4.5866 1.0065 -0.3812 C 0 0 -3.8170 1.2147 -1.6860 C 0 0 -4.0683 0.1620 -2.7388 C 0 0 -5.3600 0.1219 -3.1498 O 0 0 -3.1950 -0.5507 -3.2154 O 0 0 -4.5744 -1.5746 -0.4106 H 0 0 -4.0865 -2.2411 1.5721 C 0 0 -4.5988 0.2924 1.6262 H 0 0 0.3527 0.3533 1.2655 H 0 0 3.7822 2.0255 1.7926 H 0 0 3.3021 -3.8476 -0.5265 H 0 0 0.2592 -2.2725 0.3859 H 0 0 -2.8113 -3.1891 -1.2270 H 0 0 -0.8050 -0.1328 -0.0731 H 0 0 -2.3636 0.0730 2.2136 H 0 0 5.8629 -0.9164 3.2207 H 0 0 4.9470 0.5612 3.3573 H 0 0 6.1379 1.4770 1.3182 H 0 0 7.2583 1.0236 2.6119 H 0 0 7.0583 -0.0335 1.2054 H 0 0 5.6373 -3.2830 0.2496 H 0 0 4.7536 -3.8742 1.6751 H 0 0 6.1088 -2.7600 1.8640 H 0 0 1.6005 -4.3388 -4.3310 H 0 0 3.9096 -3.8762 -4.4963 H 0 0 3.8972 -2.8647 -2.9477 H 0 0 -2.1302 -3.2194 -3.7201 H 0 0 -0.9950 -4.5182 -4.1100 H 0 0 -0.7116 -2.8710 -4.7147 H 0 0 3.1568 4.4182 1.2697 H 0 0 2.9967 4.1253 3.0165 H 0 0 2.0342 5.3773 2.2298 H 0 0 -0.5328 4.3331 3.9119 H 0 0 -2.6886 3.5303 2.6376 H 0 0 -3.9238 2.4864 2.0390 H 0 0 -2.8250 4.5266 -1.1351 H 0 0 -4.8377 1.9933 0.0146 H 0 0 -5.5636 0.5538 -0.5942 H 0 0 -2.7398 1.2995 -1.5217 H 0 0 -4.1229 2.1678 -2.1370 H 0 0 -5.9535 0.7800 -2.7297 H 0 0 -5.0913 -2.0840 1.9782 H 0 0 -3.3665 -2.0669 2.3786 H 0 0 -4.0071 -3.2940 1.2799 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 206 > 12.57684 > 136.16905 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4107 3.7530 0.7134 C 0 0 -0.3164 2.4799 0.7593 C 0 0 0.6387 1.5800 1.1917 N 0 0 1.8980 2.1195 1.2622 C 0 0 1.7103 3.5545 1.0345 C 0 0 3.0681 1.4856 1.4242 C 0 0 3.1132 0.0068 1.3488 C 0 0 2.4355 -0.7160 0.5019 N 0 0 2.8602 -2.0106 0.6966 C 0 0 3.8431 -2.0010 1.7706 C 0 0 4.0385 -0.7480 2.2120 C 0 0 2.4768 -3.0762 -0.0296 C 0 0 1.5554 -2.9846 -1.1088 C 0 0 0.2985 -2.4956 -0.8586 N 0 0 -0.4343 -2.4048 -2.0198 C 0 0 0.3279 -2.9796 -3.0317 C 0 0 1.5845 -3.3638 -2.4426 C 0 0 -1.7521 -1.8597 -1.9860 C 0 0 -2.1303 -0.8488 -1.1812 C 0 0 -1.3460 -0.1399 -0.3063 N 0 0 -2.0480 0.7209 0.6286 C 0 0 3 0 0 0 -3.4987 0.1648 0.4682 C 0 0 2 0 0 0 -3.5522 -0.3073 -1.0172 C 0 0 2 0 0 0 -1.5781 2.1559 0.3702 C 0 0 4.9367 -0.1955 3.2593 C 0 0 4.1870 0.1262 4.5436 C 0 0 4.5012 -3.2442 2.2671 C 0 0 2.7279 -3.9802 -3.0470 C 0 0 2.7464 -4.7683 -4.1287 C 0 0 -0.0953 -3.1236 -4.4535 C 0 0 2.8136 4.5493 1.1480 C 0 0 -0.1348 5.0861 0.4561 C 0 0 0.0792 5.7237 -0.5634 O 0 0 -0.8713 5.5312 1.5017 O 0 0 -2.4728 3.1112 -0.3781 C 0 0 -1.9751 3.3328 -1.7909 C 0 0 -2.5970 4.4099 -2.3376 O 0 0 -1.1644 2.6442 -2.3925 O 0 0 -4.6487 1.0620 0.9481 C 0 0 -5.7142 0.3061 1.7500 C 0 0 -5.2454 -0.0804 3.1334 C 0 0 -6.1810 -0.8551 3.7408 O 0 0 -4.1933 0.2504 3.6591 O 0 0 -3.6693 0.5616 -1.6780 H 0 0 -4.6840 -1.2904 -1.2898 C 0 0 -3.5240 -0.7520 1.0810 H 0 0 0.4714 0.5899 1.2840 H 0 0 4.0125 2.0133 1.4861 H 0 0 2.9236 -4.0502 0.1485 H 0 0 -0.0263 -2.1990 0.0521 H 0 0 -2.4781 -2.3054 -2.6595 H 0 0 -0.3380 -0.2063 -0.3327 H 0 0 -1.7498 0.4621 1.6550 H 0 0 5.4385 0.7054 2.8889 H 0 0 5.7395 -0.9050 3.4880 H 0 0 3.7117 -0.7689 4.9591 H 0 0 4.8793 0.5186 5.2955 H 0 0 3.4091 0.8785 4.3783 H 0 0 3.7519 -3.9661 2.6090 H 0 0 5.0970 -3.7089 1.4746 H 0 0 5.1701 -3.0517 3.1109 H 0 0 3.6880 -3.8190 -2.5588 H 0 0 3.6860 -5.1854 -4.4772 H 0 0 1.8545 -5.0365 -4.6806 H 0 0 -0.9486 -2.4793 -4.6879 H 0 0 0.7138 -2.8415 -5.1347 H 0 0 -0.3892 -4.1579 -4.6586 H 0 0 2.4670 5.5742 0.9827 H 0 0 3.2630 4.5124 2.1462 H 0 0 3.5949 4.3444 0.4089 H 0 0 -0.9474 4.9162 2.2629 H 0 0 -2.5471 4.0652 0.1495 H 0 0 -3.4872 2.7370 -0.4803 H 0 0 -2.3074 4.5701 -3.2612 H 0 0 -4.2613 1.8735 1.5749 H 0 0 -5.1467 1.5199 0.0860 H 0 0 -6.0265 -0.5967 1.2169 H 0 0 -6.5866 0.9574 1.8738 H 0 0 -5.9079 -1.1188 4.6453 H 0 0 -4.6102 -2.1805 -0.6558 H 0 0 -4.6795 -1.6178 -2.3346 H 0 0 -5.6556 -0.8223 -1.1065 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 207 > 12.90741 > 136.49962 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5198 3.7325 0.5186 C 0 0 -0.2127 2.4605 0.5867 C 0 0 0.7221 1.5837 1.1077 N 0 0 1.9737 2.1309 1.2315 C 0 0 1.7969 3.5529 0.9312 C 0 0 3.1337 1.5205 1.5123 C 0 0 3.2068 0.0418 1.5635 C 0 0 2.5240 -0.7712 0.8082 N 0 0 2.9762 -2.0334 1.1198 C 0 0 3.9775 -1.9036 2.1669 C 0 0 4.1767 -0.6096 2.4621 C 0 0 2.6012 -3.1727 0.5121 C 0 0 1.6661 -3.2117 -0.5580 C 0 0 0.4131 -2.6877 -0.3624 N 0 0 -0.3449 -2.7896 -1.5063 C 0 0 0.4133 -3.4780 -2.4465 C 0 0 1.6806 -3.7648 -1.8298 C 0 0 -1.6813 -2.2973 -1.5139 C 0 0 -2.0751 -1.1639 -0.9035 C 0 0 -1.2871 -0.2605 -0.2394 N 0 0 -1.9741 0.7238 0.5735 C 0 0 3 0 0 0 -3.4418 0.1716 0.5321 C 0 0 2 0 0 0 -3.5174 -0.6705 -0.7814 C 0 0 2 0 0 0 -1.4659 2.1189 0.1784 C 0 0 5.0632 0.0473 3.4592 C 0 0 6.4096 0.4290 2.8614 C 0 0 4.6685 -3.0777 2.7738 C 0 0 2.8195 -4.4488 -2.3653 C 0 0 2.8149 -5.4150 -3.2918 C 0 0 -0.0286 -3.8195 -3.8281 C 0 0 2.8810 4.5594 1.1135 C 0 0 -0.0296 5.0642 0.2530 C 0 0 -0.8596 5.6080 0.9662 O 0 0 0.4758 5.6007 -0.8835 O 0 0 -2.3300 3.0261 -0.6616 C 0 0 -2.6052 2.4775 -2.0450 C 0 0 -1.4852 2.1200 -2.7220 O 0 0 -3.7257 2.4166 -2.5370 O 0 0 -4.5549 1.1967 0.7719 C 0 0 -5.8289 0.6134 1.3829 C 0 0 -6.7194 1.7110 1.9104 C 0 0 -7.3643 2.3800 0.9226 O 0 0 -6.8458 1.9775 3.0984 O 0 0 -3.7294 -0.0163 -1.6330 H 0 0 -4.5749 -1.7706 -0.7394 C 0 0 -3.4963 -0.5486 1.3659 H 0 0 0.5487 0.5999 1.2458 H 0 0 4.0623 2.0704 1.6080 H 0 0 3.0714 -4.1144 0.7816 H 0 0 0.0987 -2.2664 0.5014 H 0 0 -2.4090 -2.8973 -2.0516 H 0 0 -0.2786 -0.3190 -0.2826 H 0 0 -1.6687 0.5779 1.6208 H 0 0 5.2286 -0.6181 4.3144 H 0 0 4.5747 0.9383 3.8703 H 0 0 6.2965 1.1186 2.0189 H 0 0 6.9489 -0.4558 2.5059 H 0 0 7.0311 0.9201 3.6169 H 0 0 5.1944 -3.6565 2.0076 H 0 0 3.9474 -3.7330 3.2730 H 0 0 5.4126 -2.7805 3.5187 H 0 0 3.7929 -4.1813 -1.9560 H 0 0 3.7492 -5.8685 -3.6073 H 0 0 1.9062 -5.7934 -3.7441 H 0 0 0.7792 -3.6588 -4.5487 H 0 0 -0.3461 -4.8658 -3.8779 H 0 0 -0.8703 -3.1957 -4.1459 H 0 0 3.2690 4.5266 2.1372 H 0 0 3.7068 4.3645 0.4217 H 0 0 2.5338 5.5809 0.9342 H 0 0 1.1221 5.0442 -1.3690 H 0 0 -1.8847 4.0026 -0.8465 H 0 0 -3.2708 3.2460 -0.1560 H 0 0 -0.6391 2.2586 -2.2462 H 0 0 -4.8193 1.6993 -0.1636 H 0 0 -4.1822 1.9646 1.4616 H 0 0 -5.5913 -0.0489 2.2234 H 0 0 -6.4054 0.0229 0.6676 H 0 0 -7.1750 2.0638 0.0134 H 0 0 -4.5490 -2.3845 -1.6452 H 0 0 -5.5804 -1.3494 -0.6897 H 0 0 -4.4357 -2.4324 0.1219 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 208 > 13.153 > 136.74521 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 -0.1569 3.3845 1.0163 C 0 0 -0.6506 2.0342 0.6875 C 0 0 0.5085 1.2953 0.5308 N 0 0 1.6390 1.9899 0.9129 C 0 0 1.1894 3.3708 1.1228 C 0 0 2.8980 1.5825 1.1430 C 0 0 3.3217 0.1687 1.0654 C 0 0 2.6369 -0.7949 0.5312 N 0 0 3.3975 -1.9314 0.6827 C 0 0 4.6185 -1.5609 1.3773 C 0 0 4.6271 -0.2416 1.6263 C 0 0 3.0522 -3.1607 0.2592 C 0 0 1.8440 -3.4560 -0.4390 C 0 0 1.1507 -2.4380 -1.0455 N 0 0 0.0122 -2.9004 -1.6382 C 0 0 -0.0180 -4.2771 -1.4854 C 0 0 1.1567 -4.6289 -0.7305 C 0 0 -0.8058 -1.9583 -2.3019 C 0 0 -1.4148 -0.9381 -1.6697 C 0 0 -1.4356 -0.6432 -0.3210 N 0 0 -2.4793 0.2844 0.0967 C 0 0 3 0 0 0 -3.3554 0.3349 -1.2162 C 0 0 2 0 0 0 -2.3382 0.0577 -2.3569 C 0 0 2 0 0 0 -1.9416 1.6126 0.6580 C 0 0 5.6216 0.6090 2.3327 C 0 0 6.5483 1.3290 1.3644 C 0 0 5.6793 -2.5512 1.7225 C 0 0 1.5941 -5.9207 -0.2934 C 0 0 1.3844 -7.0894 -0.9113 C 0 0 -1.0879 -5.1785 -1.9954 C 0 0 2.1335 4.5105 1.3204 C 0 0 -0.9177 4.6380 0.9654 C 0 0 -1.5766 5.0087 0.0073 O 0 0 -0.7936 5.3130 2.1303 O 0 0 -3.0303 2.3899 1.3975 C 0 0 -2.7431 2.6062 2.8724 C 0 0 -2.3942 1.4738 3.5318 O 0 0 -2.8725 3.6868 3.4348 O 0 0 -4.2184 1.5786 -1.4816 C 0 0 -5.5967 1.4754 -0.8309 C 0 0 -6.2745 2.8176 -0.8023 C 0 0 -6.8339 3.1082 -2.0021 O 0 0 -6.3031 3.5635 0.1659 O 0 0 -1.7683 0.9719 -2.5713 H 0 0 -3.0067 -0.4280 -3.6448 C 0 0 -4.0313 -0.5353 -1.1760 H 0 0 0.5068 0.2961 0.3923 H 0 0 3.6485 2.2957 1.4654 H 0 0 3.7167 -3.9975 0.4568 H 0 0 1.4323 -1.4670 -1.0390 H 0 0 -0.9493 -2.1126 -3.3662 H 0 0 -0.9665 -1.2476 0.3425 H 0 0 -3.0638 -0.2072 0.8849 H 0 0 6.2275 0.0009 3.0140 H 0 0 5.1116 1.3378 2.9725 H 0 0 7.2675 1.9419 1.9172 H 0 0 7.1130 0.6156 0.7543 H 0 0 5.9938 1.9885 0.6892 H 0 0 5.2912 -3.3056 2.4149 H 0 0 6.5459 -2.0831 2.1982 H 0 0 6.0424 -3.0581 0.8221 H 0 0 2.1850 -5.9585 0.6201 H 0 0 1.7805 -8.0062 -0.4863 H 0 0 0.8436 -7.1717 -1.8462 H 0 0 -2.0014 -4.6225 -2.2311 H 0 0 -0.7571 -5.6830 -2.9084 H 0 0 -1.3533 -5.9335 -1.2489 H 0 0 1.6352 5.4829 1.2794 H 0 0 2.6291 4.4333 2.2936 H 0 0 2.9002 4.5171 0.5381 H 0 0 -1.3005 6.1527 2.1225 H 0 0 -3.9756 1.8424 1.3934 H 0 0 -3.2371 3.3478 0.9155 H 0 0 -2.3706 0.6566 2.9913 H 0 0 -3.6996 2.4953 -1.1875 H 0 0 -4.3881 1.7015 -2.5571 H 0 0 -6.2327 0.7666 -1.3748 H 0 0 -5.5467 1.0997 0.1950 H 0 0 -7.2689 3.9874 -1.9985 H 0 0 -3.5544 -1.3634 -3.4851 H 0 0 -2.2641 -0.5988 -4.4314 H 0 0 -3.7127 0.3086 -4.0376 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 209 > 13.16664 > 136.75885 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4764 3.7795 0.7537 C 0 0 -0.2659 2.5127 0.7684 C 0 0 0.6833 1.5956 1.1829 N 0 0 1.9452 2.1236 1.2830 C 0 0 1.7714 3.5635 1.0826 C 0 0 3.1100 1.4834 1.4589 C 0 0 3.1596 0.0055 1.3758 C 0 0 2.4789 -0.7162 0.5308 N 0 0 2.9136 -2.0092 0.7145 C 0 0 3.9061 -1.9999 1.7796 C 0 0 4.0971 -0.7487 2.2272 C 0 0 2.5324 -3.0731 -0.0148 C 0 0 1.6037 -2.9824 -1.0878 C 0 0 0.3590 -2.4607 -0.8406 N 0 0 -0.3851 -2.3941 -1.9960 C 0 0 0.3631 -2.9965 -3.0017 C 0 0 1.6144 -3.3922 -2.4122 C 0 0 -1.7022 -1.8497 -1.9634 C 0 0 -2.0858 -0.8313 -1.1711 C 0 0 -1.3063 -0.0978 -0.3117 N 0 0 -2.0132 0.7621 0.6226 C 0 0 3 0 0 0 -3.4629 0.1899 0.4655 C 0 0 2 0 0 0 -3.5145 -0.3092 -1.0105 C 0 0 2 0 0 0 -1.5351 2.2046 0.3855 C 0 0 5.0027 -0.1980 3.2691 C 0 0 4.2626 0.1214 4.5595 C 0 0 4.5785 -3.2415 2.2600 C 0 0 2.7366 -4.0486 -3.0128 C 0 0 2.7084 -4.9141 -4.0335 C 0 0 -0.0698 -3.1627 -4.4182 C 0 0 2.8815 4.5461 1.2333 C 0 0 -0.0412 5.1299 0.5347 C 0 0 0.1835 5.7902 -0.4681 O 0 0 -0.7683 5.5597 1.5939 O 0 0 -2.4487 3.1806 -0.3122 C 0 0 -2.3719 3.0052 -1.8114 C 0 0 -3.4693 3.5470 -2.4004 O 0 0 -1.4542 2.4939 -2.4358 O 0 0 -4.6231 1.0772 0.9319 C 0 0 -5.7594 0.3116 1.6153 C 0 0 -5.3756 -0.1748 2.9889 C 0 0 -5.3327 0.8481 3.8773 O 0 0 -5.1321 -1.3385 3.2738 O 0 0 -3.6484 0.5449 -1.6847 H 0 0 -4.6314 -1.3124 -1.2746 C 0 0 -3.4789 -0.7151 1.0951 H 0 0 0.5064 0.6063 1.2657 H 0 0 4.0526 2.0108 1.5481 H 0 0 2.9895 -4.0440 0.1544 H 0 0 0.0448 -2.1414 0.0659 H 0 0 -2.4284 -2.3109 -2.6260 H 0 0 -0.2980 -0.1561 -0.3421 H 0 0 -1.7160 0.4974 1.6479 H 0 0 5.5013 0.7036 2.8966 H 0 0 5.8071 -0.9077 3.4913 H 0 0 3.7886 -0.7744 4.9751 H 0 0 4.9611 0.5103 5.3076 H 0 0 3.4854 0.8764 4.4028 H 0 0 3.8383 -3.9758 2.5948 H 0 0 5.1771 -3.6899 1.4603 H 0 0 5.2472 -3.0516 3.1044 H 0 0 3.7140 -3.8516 -2.5755 H 0 0 3.6307 -5.3599 -4.3923 H 0 0 1.7908 -5.2174 -4.5225 H 0 0 -0.8806 -2.4732 -4.6745 H 0 0 0.7550 -2.9573 -5.1077 H 0 0 -0.4282 -4.1826 -4.5887 H 0 0 2.5461 5.5775 1.0903 H 0 0 3.3168 4.4825 2.2362 H 0 0 3.6700 4.3526 0.4987 H 0 0 -0.8580 4.9241 2.3366 H 0 0 -2.2021 4.2200 -0.1031 H 0 0 -3.4779 3.0708 0.0172 H 0 0 -3.4380 3.4628 -3.3772 H 0 0 -4.2494 1.8252 1.6406 H 0 0 -5.0488 1.6092 0.0736 H 0 0 -6.0869 -0.5496 1.0266 H 0 0 -6.6375 0.9599 1.7240 H 0 0 -5.0846 0.5414 4.7755 H 0 0 -4.5667 -2.1756 -0.6039 H 0 0 -4.5988 -1.6807 -2.3052 H 0 0 -5.6114 -0.8452 -1.1409 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 210 > 14.12462 > 137.71683 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.5199 3.7141 0.9129 C 0 0 -0.2293 2.4550 0.8002 C 0 0 0.6683 1.5109 1.2660 N 0 0 1.9192 2.0186 1.5072 C 0 0 1.7765 3.4679 1.3521 C 0 0 3.0563 1.3593 1.7716 C 0 0 3.1032 -0.1164 1.6520 C 0 0 2.4829 -0.8105 0.7400 N 0 0 2.8898 -2.1123 0.9251 C 0 0 3.7962 -2.1404 2.0630 C 0 0 3.9676 -0.9017 2.5519 C 0 0 2.5584 -3.1542 0.1421 C 0 0 1.7223 -3.0275 -1.0002 C 0 0 0.4628 -2.5081 -0.8411 N 0 0 -0.1850 -2.4131 -2.0508 C 0 0 0.6441 -2.9846 -3.0095 C 0 0 1.8428 -3.3980 -2.3307 C 0 0 -1.5022 -1.8732 -2.1079 C 0 0 -1.9396 -0.8572 -1.3408 C 0 0 -1.2188 -0.1232 -0.4326 N 0 0 -1.9824 0.7385 0.4527 C 0 0 3 0 0 0 -3.4286 0.1967 0.1832 C 0 0 2 0 0 0 -3.3751 -0.3361 -1.2825 C 0 0 2 0 0 0 -1.4588 2.1764 0.2874 C 0 0 4.8009 -0.3873 3.6698 C 0 0 3.9736 -0.0968 4.9130 C 0 0 4.4145 -3.4021 2.5656 C 0 0 3.0118 -4.0372 -2.8550 C 0 0 3.0737 -4.8676 -3.9027 C 0 0 0.3276 -3.1086 -4.4606 C 0 0 2.8735 4.4276 1.6635 C 0 0 0.0277 5.0816 0.7375 C 0 0 0.4104 5.8350 -0.1448 O 0 0 -0.8730 5.4129 1.6942 O 0 0 -2.2898 3.1837 -0.4675 C 0 0 -2.2354 2.9191 -1.9538 C 0 0 -3.3471 3.4109 -2.5588 O 0 0 -1.3159 2.3877 -2.5592 O 0 0 -4.5949 1.1280 0.5333 C 0 0 -5.8408 0.4167 1.0668 C 0 0 -5.6304 -0.1597 2.4427 C 0 0 -5.5776 0.8157 3.3821 O 0 0 -5.5192 -1.3521 2.6894 O 0 0 -3.4673 0.5001 -1.9844 H 0 0 -4.4657 -1.3528 -1.6028 C 0 0 -3.5209 -0.6919 0.8289 H 0 0 0.4772 0.5213 1.2896 H 0 0 3.9886 1.8753 1.9706 H 0 0 2.9898 -4.1342 0.3243 H 0 0 0.0758 -2.2096 0.0442 H 0 0 -2.1784 -2.3335 -2.8219 H 0 0 -0.2113 -0.1902 -0.3903 H 0 0 -1.7713 0.4515 1.4936 H 0 0 5.3308 0.5194 3.3575 H 0 0 5.5835 -1.1095 3.9278 H 0 0 3.4719 -1.0011 5.2742 H 0 0 4.6198 0.2726 5.7157 H 0 0 3.2100 0.6637 4.7205 H 0 0 3.6408 -4.1269 2.8414 H 0 0 5.0552 -3.8506 1.7992 H 0 0 5.0325 -3.2380 3.4531 H 0 0 3.9477 -3.8575 -2.3284 H 0 0 4.0247 -5.3026 -4.1932 H 0 0 2.2031 -5.1527 -4.4805 H 0 0 -0.4573 -2.4075 -4.7627 H 0 0 1.2062 -2.8887 -5.0751 H 0 0 -0.0191 -4.1216 -4.6875 H 0 0 2.5588 5.4696 1.5554 H 0 0 3.2147 4.2987 2.6961 H 0 0 3.7247 4.2690 0.9933 H 0 0 -1.0760 4.7133 2.3517 H 0 0 -1.9458 4.2089 -0.3436 H 0 0 -3.3189 3.1905 -0.1157 H 0 0 -3.3267 3.2686 -3.5291 H 0 0 -4.2696 1.8414 1.2991 H 0 0 -4.8890 1.6986 -0.3546 H 0 0 -6.1719 -0.3888 0.4072 H 0 0 -6.6778 1.1232 1.1266 H 0 0 -5.4398 0.4486 4.2812 H 0 0 -4.4556 -2.1921 -0.8994 H 0 0 -4.3512 -1.7565 -2.6141 H 0 0 -5.4529 -0.8846 -1.5699 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 211 > 14.25255 > 137.84476 > BEST > 212 > MMFF $$$$ APBD40 SciTegic09011323123D 82 86 0 0 1 0 999 V2000 0.4096 3.7672 0.5937 C 0 0 -0.3123 2.4934 0.6975 C 0 0 0.6629 1.6108 1.1237 N 0 0 1.9180 2.1614 1.1620 C 0 0 1.7164 3.5870 0.8961 C 0 0 3.0969 1.5461 1.3304 C 0 0 3.1625 0.0672 1.2956 C 0 0 2.4775 -0.6871 0.4831 N 0 0 2.9296 -1.9688 0.6995 C 0 0 3.9362 -1.9160 1.7493 C 0 0 4.1204 -0.6495 2.1554 C 0 0 2.5508 -3.0562 0.0040 C 0 0 1.6063 -2.9991 -1.0577 C 0 0 0.3550 -2.5000 -0.7999 N 0 0 -0.4018 -2.4505 -1.9480 C 0 0 0.3440 -3.0512 -2.9569 C 0 0 1.6093 -3.4207 -2.3783 C 0 0 -1.7249 -1.9199 -1.9041 C 0 0 -2.1092 -0.9017 -1.1115 C 0 0 -1.3278 -0.1575 -0.2629 N 0 0 -2.0335 0.7117 0.6646 C 0 0 3 0 0 0 -3.4719 0.1085 0.5400 C 0 0 2 0 0 0 -3.5406 -0.3913 -0.9349 C 0 0 2 0 0 0 -1.5896 2.1539 0.3738 C 0 0 5.0362 -0.0540 3.1631 C 0 0 4.3133 0.3074 4.4523 C 0 0 4.6304 -3.1347 2.2579 C 0 0 2.7371 -4.0613 -2.9847 C 0 0 2.7161 -4.9284 -4.0042 C 0 0 -0.1025 -3.2351 -4.3667 C 0 0 2.8174 4.5898 0.9476 C 0 0 -0.1331 5.0881 0.2802 C 0 0 -0.0453 5.6150 -0.8182 O 0 0 -0.7181 5.6523 1.3637 O 0 0 -2.5397 3.0981 -0.3178 C 0 0 -2.3746 3.0257 -1.8193 C 0 0 -3.3869 3.6969 -2.4285 O 0 0 -1.4687 2.4767 -2.4282 O 0 0 -4.6472 0.9657 1.0271 C 0 0 -5.7341 0.1645 1.7546 C 0 0 -5.5240 0.0955 3.2473 C 0 0 -4.2831 -0.3399 3.5692 O 0 0 -6.3859 0.3541 4.0764 O 0 0 -3.6900 0.4632 -1.6067 H 0 0 -4.6546 -1.4033 -1.1780 C 0 0 -3.4554 -0.7988 1.1669 H 0 0 0.5024 0.6254 1.2655 H 0 0 4.0349 2.0882 1.3679 H 0 0 3.0211 -4.0176 0.1904 H 0 0 0.0465 -2.1768 0.1068 H 0 0 -2.4545 -2.3905 -2.5567 H 0 0 -0.3196 -0.2031 -0.3060 H 0 0 -1.7133 0.4807 1.6907 H 0 0 5.5207 0.8379 2.7505 H 0 0 5.8501 -0.7484 3.3992 H 0 0 3.8485 -0.5744 4.9064 H 0 0 5.0211 0.7246 5.1758 H 0 0 3.5309 1.0537 4.2814 H 0 0 3.9046 -3.8671 2.6272 H 0 0 5.2223 -3.6022 1.4640 H 0 0 5.3090 -2.9104 3.0863 H 0 0 3.7144 -3.8485 -2.5539 H 0 0 3.6435 -5.3599 -4.3676 H 0 0 1.8004 -5.2469 -4.4864 H 0 0 -0.9309 -2.5649 -4.6173 H 0 0 0.7085 -3.0157 -5.0678 H 0 0 -0.4409 -4.2632 -4.5275 H 0 0 2.4624 5.6054 0.7481 H 0 0 3.2839 4.5966 1.9385 H 0 0 3.5856 4.3573 0.2025 H 0 0 -0.7084 5.1116 2.1828 H 0 0 -2.3928 4.1323 -0.0067 H 0 0 -3.5747 2.8798 -0.0767 H 0 0 -3.3021 3.6739 -3.4059 H 0 0 -4.2864 1.7517 1.7008 H 0 0 -5.1182 1.4523 0.1653 H 0 0 -5.8442 -0.8531 1.3694 H 0 0 -6.6930 0.6752 1.6010 H 0 0 -4.1583 -0.4034 4.5400 H 0 0 -4.5519 -2.2811 -0.5309 H 0 0 -4.6566 -1.7466 -2.2180 H 0 0 -5.6350 -0.9541 -0.9907 H 0 0 2 3 1 0 3 4 1 0 4 5 1 0 1 5 2 0 1 2 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 7 11 1 0 11 10 2 0 9 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 21 24 1 0 2 24 2 0 11 25 1 0 25 26 1 0 10 27 1 0 17 28 1 0 28 29 2 0 16 30 1 0 5 31 1 0 1 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 22 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 23 44 1 0 23 45 1 0 22 46 1 0 3 47 1 0 6 48 1 0 12 49 1 0 14 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 25 54 1 0 25 55 1 0 26 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 27 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 34 71 1 0 35 72 1 0 35 73 1 0 37 74 1 0 39 75 1 0 39 76 1 0 40 77 1 0 40 78 1 0 42 79 1 0 45 80 1 0 45 81 1 0 45 82 1 0 M END > APBD40 > 47 > 212 > 14.88863 > 138.48084 > BEST > 212 > MMFF $$$$