17019835 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 32 33 34 35 36 8 8 8 7 7 6 6 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 10 11 13 6 10 11 11 13 30 7 8 9 21 22 23 24 25 26 27 28 29 12 13 14 15 31 16 17 18 32 19 33 20 34 20 35 36 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 12 10 13 14 31 15 2 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 32 33 34 35 36 1.3703 3.0877 -1.464 2.2734 0.8264 3.6228 3.8073 4.6377 3.823 1.2189 2.1395 -0.1351 -0.3511 -1.2094 -2.6114 -3.2851 -3.2676 -4.6149 -4.5974 -5.2711 3.2491 3.5146 4.8609 4.683 4.6462 5.6405 3.5295 3.2769 4.8804 0.722 -1.1011 -2.787 -2.756 -5.1395 -5.1085 -6.3064 -2.1237 2.221 1.6937 0.0272 1.9041 -0.5291 -1.3955 0.6188 -1.3884 -0.9031 1.4317 -0.2883 1.1762 -1.0908 -0.6467 -0.4603 -0.4119 -0.0394 0.0092 0.1954 -2.3347 -0.8479 -1.6772 1.1946 1.2118 0.161 -0.841 -2.3346 -1.6576 2.9151 -2.1732 -0.6393 -0.5529 0.1058 0.1921 0.5233 0.0188 0.0329 0.0011 -0.0057 0.0127 -0.0125 -1.2638 -0.0221 1.2411 0.0044 0.0129 0.0018 0.0044 -0.0015 -0.0029 1.2042 -1.2113 1.203 -1.2123 -0.0052 -1.2539 -2.1677 -1.3818 0.9113 -0.9458 -0.0449 2.1449 1.2373 1.3542 0.0211 -0.002 2.1541 -2.1602 2.1428 -2.1531 -0.0061 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0103B3BB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.1658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18339655546133739448 11471102 20 18410572902824986876 11796584 16 16733257963340419690 12236239 1 17703792514198156163 12553582 1 18411139104206126034 12670546 56 16415197836806155251 13140716 1 18338515369122790930 13533116 47 15984830285491574503 13675066 3 17968097568394199169 13760787 5 18410573998068014711 13862211 1 18410851032370827178 14178342 30 18053375497171483416 14386348 63 17967254208579046475 15196674 1 18338797934809769063 15375358 24 18260265256982941331 15536298 74 18343865541031766912 15653759 3 17385443245769644779 15788980 27 18333446543288186911 15848700 24 18271806804843599422 15848702 151 17846225418717312527 16945 1 18410575067631208098 17349148 13 18131633396055144531 17357779 13 18335413539525617997 18186145 218 18261111897915809263 200 152 18202559575532578837 20612939 158 18411138068992413933 20645477 70 18411417332081845254 21033648 29 17968362520800956189 21267235 1 18411709754977802350 21452121 103 18270953648393096248 23175994 123 18259990370876498389 23184049 59 18412829100785572367 23402539 116 18060134328159454997 23557571 272 13830143779836115747 23559900 14 17313103034225400210 26918003 58 17967812747379612795 2748010 2 18120944059858134650 2871803 45 18335421231790646798 29717793 49 17775564230775464277 34797466 226 15338838736987349001 34934 24 18339635763303130630 4072396 5 18263627529249663362 474 4 18340769346283993234 5104073 3 18339360876547971979 5374978 207 18335696131341258610 542803 24 17703792518034220147 633830 44 18341900696699701775 7495541 125 17313111881472686987 9971528 1 17988925548598029622 9981440 41 16978968309538688969 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.02 10.45 1.79 1.07 4.6 0.51 0.01 -0.81 0.03 -1.83 -0.01 0.58 -0.3 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 827.711 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 208.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.57 10 0.62 11 0.69 12 0.03 13 0.62 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.42 5 -0.49 6 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 4 6 7 8 9 hydrophobe 6 15 16 17 18 19 20 rings 6 4 5 10 11 12 13 rings 20 0 0 0 1 1 0 0 1 3