262409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 12 13 13 15 16 16 17 15 10 11 14 10 14 21 11 14 22 9 10 11 9 12 13 18 15 19 16 20 17 17 23 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 4.34 -2.3919 0.0304 -4.5542 -3.4561 -2.2619 -1.0625 1.427 0.0853 -2.3368 -1.0141 2.1527 1.9435 -3.4988 3.4251 3.2158 3.9566 0.0902 1.7369 1.3765 -4.3504 -2.2755 3.6296 4.9466 0.9278 -2.5034 1.4955 1.5294 -0.4776 1.4938 -0.5748 -0.7078 -1.2664 -1.2971 0.8863 -0.2161 -0.6837 0.8936 0.3124 -0.155 0.343 -2.3374 -0.2411 -1.0688 -0.931 2.4943 -0.131 0.7522 2.0086 0.5149 -0.4348 -0.0026 0.2548 -0.2132 0.0431 -0.1701 0.0583 0.2946 -0.224 0.9043 -1.4567 0.0122 0.6869 -1.6741 -0.6023 0.2492 1.9092 -2.3001 0.4213 -0.392 -2.678 -0.7868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004010900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.1016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17676486185165208571 10498660 4 18409454669461492341 10608611 8 18202282502633648104 10646746 165 18411982464258337408 11132069 177 18408322181116768573 11471102 20 16774080665985533920 12173636 292 18337107839978812349 12236239 1 17313107462457735222 13214271 11 18271800267571052430 13538477 17 17967256403112279222 13764800 53 18410302388794739299 14178342 30 18333726944296558251 15219456 202 17917712418076335086 15375358 24 18201996629388841193 15669948 3 18260833725848271935 15775835 57 17822017497052017012 16945 1 18335144185041288895 17846911 113 18409444761024518857 18175812 5 18131635599251989926 18186145 218 17917725594893795314 19026448 4 17775009006882762494 19050596 39 17603583036747246520 200 152 15698001794991181198 20279233 1 18131354102658121734 20510252 161 18269840818050727081 20645477 70 16773804666823328366 23402539 116 18410292527929785478 23419403 2 17541903891766988277 23557571 272 18342468083280545174 23559900 14 18339932528416370942 25 1 16199867384274328170 474 4 16300376001079777916 495365 180 17489013860661193194 5104073 3 18339082588563666979 7364860 26 18123469384648689598 7615 1 17386004035043539934 77492 1 17240766215689183038 90316 7 17821997697232144828 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 324.15 8.18 1.68 1.32 0.62 0.22 0.02 -2.82 1.23 1.39 0.23 -1.82 -0.03 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 694.497 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 177.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 10 0.62 11 0.62 12 -0.15 13 -0.15 14 0.69 15 0.18 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 22 0.37 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.03 8 0.03 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 7 10 11 14 rings 6 8 12 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 5