20230336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 9 11 11 12 12 12 13 13 14 7 10 8 24 10 5 7 8 6 9 10 12 11 13 15 16 17 14 18 19 20 21 14 22 23 1 1 1 1 2 1 1 2 2 1 1 1 2 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 -0.8221 2.1074 -3.085 0.5463 -0.6853 -1.8877 0.4345 1.8432 -0.576 -2.0002 1.5476 -3.2148 2.9701 2.8221 -0.1423 0.0293 -1.5336 1.4246 -3.1561 -3.5859 -3.9689 3.9739 3.6971 3.0676 1.7204 -2.1664 1.5672 -0.2911 -1.1073 -0.4939 1.096 -0.8281 -2.6112 0.9933 1.9408 -1.2096 0.0029 1.387 -3.0195 -2.9103 -3.1162 3.0198 -2.1521 -1.408 -0.6178 -0.4146 2.0298 -2.318 -0.0157 0.044 -0.0138 -0.0089 -0.0144 0.0147 -0.0111 0.009 -0.0961 -0.0019 -0.0057 0.0781 0.0153 0.0064 0.8226 -0.9588 -0.2447 -0.0091 0.6299 -0.9322 0.6082 0.0311 0.0121 0.0543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0134B0C000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.4851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.323 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410853291207081305 10967382 1 18338517555128853163 11471102 20 18338512062071377591 12382932 28 18412538804135946608 13140716 1 18339080363379963731 13380535 21 18337685151770088620 13380535 76 18338230582747198826 13897977 150 18338232670143424813 14144814 61 18410292540244812456 14325111 11 18410575089084958561 15442244 35 18267303127521793074 15775835 57 18335709312168823189 16945 1 18266739267066894924 17844478 74 18115317803103059187 17990270 104 18410293588459607594 193761 8 18410573998084072646 19973954 147 18410857642019079417 20510252 161 18272655696350270145 20588541 1 18194404613373731611 21501502 16 18410011035203324073 2334 1 18410573980898681871 23402539 116 18198049473092750423 23463225 33 18336544911067613034 23552423 10 18334859419745057062 23559900 14 18343312475022122508 241688 4 16682320608923996283 2748010 2 18410012100392130415 2897 32 18409449206362948148 528886 8 18339073800564524537 53812653 166 18342172263197514000 63268167 104 18339928116804404264 7364860 26 18342738494822271934 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.51 4.6 2.52 0.6 0.56 0.64 0 -0.58 0.08 0.17 -0.03 -0.01 0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 587.686 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 0.71 11 -0.15 12 0.14 13 -0.15 14 -0.15 18 0.15 2 -0.53 22 0.15 23 0.15 24 0.45 3 -0.57 4 0.03 5 -0.17 6 -0.12 7 0.08 8 0.08 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 donor 1 3 acceptor 6 1 4 5 6 7 10 rings 6 4 7 8 11 13 14 rings 14 0 0 0 0 0 0 0 1 6