60039336 -OEChem-03282409183D 31 32 0 0 0 0 0 0 0999 V2000 -0.8867 -2.3519 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 2.3226 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 1.6309 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -0.1556 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.0050 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -0.7739 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 0.5535 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -1.0183 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 1.4150 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -0.8629 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 -0.9062 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -1.8225 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 0.7938 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 3.0066 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 -1.5671 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -0.2591 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 0.8131 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 -1.9081 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 -0.3517 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -0.8651 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 -1.9476 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -0.9237 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -0.4172 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -2.8641 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 1.8009 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 3.1712 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 3.1876 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 3.7295 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -2.3912 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -0.0539 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -2.8049 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 31 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 60039336 > 0.6 > 1 > 19 1 -0.53 12 -0.15 13 -0.15 14 0.3 15 -0.15 16 -0.15 2 -0.57 24 0.15 25 0.15 29 0.15 3 -0.48 30 0.15 31 0.45 4 0.14 5 -0.12 6 0.03 7 0.12 8 0.05 9 0.62 > 1 > 5 1 1 donor 1 2 acceptor 3 4 10 11 hydrophobe 6 3 5 6 7 8 9 rings 6 6 7 12 13 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039420A800000001 > 48.7942 > 25.394 > 10967382 1 18266740362494714380 11132069 177 18201712938314650266 11206711 2 18336546027664229821 11471102 20 18409726300573269743 11680986 33 18194680607977330512 12032990 46 18409455760588874650 12553582 1 18411986887821529214 13140716 1 18050568748564497800 13221675 6 18411140255304723686 13897977 150 18122342642642842204 14144814 61 18411139125728338010 14289901 80 15051730932074273111 14614273 12 17971188119438875893 15196674 1 18410855434368914020 15309172 13 18343588434195389667 16945 1 18338799025815897260 17844478 74 18113625585840806851 193761 8 17762337320167014030 200 152 18200863024669391919 20510252 161 18272088236886662976 20645477 70 18191575557534766399 20871998 184 18200312087385972172 21029758 11 18342166778360843880 21029758 27 18261967305219742036 21267235 1 18410865338869914942 21501502 16 18266458711577156480 221490 88 18048311442962078039 22721475 48 18409733975511067968 22802520 49 17697610896053858550 2334 1 18338517434927830116 23388829 49 18341893004302452733 23402539 116 18342726391356661678 23419403 2 15008297924990632483 23463225 33 18337393747108382582 23493267 7 17385995157562202425 23559900 14 17983008943897177502 2748010 2 18267300941536478692 5104073 3 18266175033646409242 7364860 26 18197496431655475312 81228 2 18049164371494530168 8809292 202 18047197345313641266 > 312.55 5.6 2.63 0.81 0.28 1.48 0 -2.06 -0.04 -0.52 0 0.7 -0.18 -0.04 > 668.475 > 173.4 > 2 5 10 $$$$