68742564 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 8 8 8 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 16 10 15 11 29 15 5 6 9 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 13 14 26 14 27 28 16 30 31 32 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 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 32 1.8403 -2.0978 2.2868 -0.956 -1.5987 -2.1144 -2.9397 -3.389 -0.1467 1.2185 -0.7656 1.9649 -0.0192 1.346 2.3545 3.0162 -0.3172 -1.7533 -0.9742 -2.0065 -2.1512 -3.6531 -2.8079 -4.1716 -3.7913 3.0287 -0.4881 1.9272 -2.3472 2.2863 3.4026 3.8505 0.6967 -1.6862 1.1558 0.8053 1.219 0.7361 1.8238 0.949 -0.467 -0.4536 -1.654 -1.6273 -2.8278 -2.8143 1.452 2.6923 1.6354 0.3881 1.9482 1.5559 -0.1921 1.8182 2.86 1.4293 -0.0001 -1.6248 -3.7596 -3.728 -2.5915 3.2983 3.2786 2.419 0.8551 -0.4903 -1.3964 0.302 -1.0339 1.3186 -0.6469 0.51 0.1861 0.4722 -0.2059 0.3662 -0.312 -0.0262 -0.2109 0.3122 0.6263 -1.7292 -1.5626 2.0406 1.898 -1.4758 -0.3137 1.1053 0.1434 0.5878 -0.6166 -0.1088 -0.7431 0.8547 -0.5262 0.9628 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0418EDA400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.1881 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410014291020656084 13140716 1 18410291402147200522 13380535 21 18410866459687255915 13380536 305 18268155266361005054 14181834 199 18264480694290374118 14614273 12 18264197196167769621 14648413 74 18190741929719912889 14790565 3 17905899428720504233 14817 1 13375670513902688916 15490181 7 18338526334205536538 15775835 57 18336550507426174736 16945 1 18124591990088301747 17134986 127 18409452496398009588 193761 8 18411414029305209658 20510252 161 17909832368252735760 20671657 1 18340492157821806860 21041028 32 17619359709877149696 21130352 189 17903632978024182154 21501502 16 18412257333486039803 21524375 3 18334577992324366160 21639500 275 18266732494172748021 2334 1 18339637948856097346 23402539 116 17622155094010959710 23419403 2 16173500983254554298 23557571 272 17259632967912881524 2748010 2 18410298029255370506 305870 269 18335979848375391032 3071541 158 18047194042409853166 31174 14 18119826724311038537 350125 39 18411140263841943434 353137 74 18122054574928210046 458136 41 18267889244887511777 53812653 8 18194396929666780618 7364860 26 18339081462986601520 81228 2 17690009254932207250 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.66 4.56 3.31 1.02 2.05 0.86 -0.03 -2.94 0.12 -2.44 -0.37 0.23 -0.31 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 659.2 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 173.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 30 17 23 9 25 16 21 3 15 31 20 18 11 27 28 22 19 14 5 7 12 8 10 2 26 29 24 13 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.23 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.66 16 0.06 2 -0.53 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 4 0.14 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 2 donor 1 3 acceptor 5 4 5 6 7 8 rings 6 9 10 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 3