60039336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 8 31 9 7 9 14 5 10 11 17 8 9 7 8 12 13 18 19 20 21 22 23 15 24 16 25 26 27 28 16 29 30 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 -0.8867 -1.7731 0.4392 -2.9139 -1.4145 0.9163 1.3822 -0.5361 -0.9391 -3.3813 -3.3599 1.8542 2.7697 0.9348 3.2254 3.6831 -3.424 -3.0606 -3.0178 -4.4765 -3.023 -4.4542 -2.9904 1.5468 3.1767 1.5322 1.5317 0.114 3.9315 4.7494 -0.3056 -2.3519 2.3226 1.6309 -0.1556 -0.005 -0.7739 0.5535 -1.0183 1.415 -0.8629 -0.9062 -1.8225 0.7938 3.0066 -1.5671 -0.2591 0.8131 -1.9081 -0.3517 -0.8651 -1.9476 -0.9237 -0.4172 -2.8641 1.8009 3.1712 3.1876 3.7295 -2.3912 -0.0539 -2.8049 -0.0795 0.0598 -0.0192 0.0178 -0.0001 -0.0105 -0.0246 -0.0315 0.0214 -1.2469 1.2662 0.0438 -0.0239 -0.0324 0.0501 0.0094 0.0384 -1.2969 -2.1457 -1.2942 1.2805 1.3262 2.1748 0.0911 -0.0406 -0.9345 0.867 -0.04 0.0886 0.0133 -0.7128 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039420A800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.7942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 312.55 5.6 2.63 0.81 0.28 1.48 0 -2.06 -0.04 -0.52 0 0.7 -0.18 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 668.475 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 173.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 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 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 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 0 0 1 3