56973486 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 35 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 7 8 8 9 9 9 10 10 11 11 11 12 12 13 16 17 17 18 18 19 19 20 21 21 22 22 23 5 6 8 16 16 23 14 15 10 24 13 30 31 13 14 12 14 17 15 18 15 21 19 25 20 26 20 27 28 22 29 23 32 1 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 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 -6.4452 -1.6009 -3.5606 1.1989 -1.5588 -1.1692 2.4542 -0.8215 -0.1267 0.5039 2.8774 3.1941 0.7602 1.4996 2.1604 -3.2684 3.8691 4.5089 5.1766 5.496 -4.4052 -5.5311 -5.2118 -1.3966 3.6434 4.7854 5.9465 6.5148 -4.4314 0.1919 -1.1062 -6.5217 -2.1678 1.3115 -0.8337 2.2004 2.6957 0.9505 -2.9803 0.3344 -2.3974 -0.0577 0.6005 -0.7537 -1.3695 1.0173 -1.7929 0.7515 1.5715 -1.1368 1.1843 -0.1673 1.3296 0.4599 -0.75 -0.4078 2.6314 -2.1838 1.9372 -0.4672 2.3282 -3.3529 -2.2167 0.7185 -0.4915 -0.2682 -0.6613 0.4865 0.1646 -1.6053 0.0591 0.8679 0.635 0.5702 0.0795 -0.03 0.4781 0.3881 0.1607 -0.0836 -0.104 -0.324 -0.3967 -0.5065 0.4368 0.3604 -0.2158 1.2853 -0.0233 -0.4153 -0.5391 -0.7344 0.8535 0.5297 0.8076 0.7133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036558AE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 57.5011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18040435498910279363 10595046 47 18411983559311610505 10693767 8 18129107723864097078 11488393 25 17773616926278414159 11578080 2 12758016674539875254 11963148 33 18335974354759915587 12107183 9 17621607107728944273 12236239 1 17918278631846374329 12403260 363 18261672567827022616 12553582 1 18270945895760517461 12596602 18 17346320440262742979 12730499 353 18335428958516193706 12788726 201 17345760681253816361 13167823 11 18272088292736866821 13402501 40 18334297612654279107 13533116 47 16588295052226478696 13862211 1 18408881837025459402 14341114 176 18342183245892989969 14528608 73 18409450297179178796 14576447 43 18412542102391274290 14767858 380 18336271240225905780 14787075 74 18335139795310386307 14790565 3 18411143549391918793 15142383 8 14117529709572354811 15196674 1 18410855443333446995 15510800 12 17243309494382234755 15537594 2 18202559605639886255 15927050 60 17478047619359237997 17349148 13 17822294569618865696 17492 89 18196652887157034142 17834072 33 18413952784658004337 1813 80 17603591803171377229 200 152 18273496762473252785 20028762 73 18342735230136171446 20645477 70 18342461396359330742 21054139 6 18410008861950281567 21267235 1 18341055207250637391 21344244 181 17631750330366360974 21673915 165 18409729577876085007 221357 26 18341893008549791317 22393880 68 18191587445851105158 22950370 63 18343303656578440121 23402539 116 18409728456446665116 23522609 53 18195558980208683609 23559900 14 18339915022256539113 2748010 2 18339374075610069890 2871803 45 18408318865344013309 3323516 105 18411976957746429536 335352 9 18408610280161969868 350125 39 18409448046880326024 4073 2 18187370952229936555 4325135 7 18410293609723408751 465052 167 17988928911420155917 484989 97 18191597547493489650 5104073 3 18341890758329872409 59755656 215 18335989696820076126 6913067 236 17821720641686727540 7495541 125 17846775230302419824 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 453.53 13.6 2.61 0.85 9.15 0.66 -0.12 3.06 -2.25 0.23 0.17 0.22 -0.03 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 957.069 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 258.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 17 23 10 24 6 30 19 27 9 26 20 15 29 5 11 22 12 13 28 16 25 8 14 18 21 2 7 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.06 10 0.21 11 0.09 12 0.09 13 0.11 14 0.47 15 0.47 16 -0.02 17 -0.15 18 -0.15 19 -0.15 2 1.5 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.42 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.08 30 0.4 31 0.4 32 0.15 4 -0.57 5 -0.65 6 -0.65 7 -0.57 8 -0.75 9 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 5 3 16 21 22 23 rings 6 10 11 12 13 14 15 rings 6 11 12 17 18 19 20 rings 23 0 0 0 0 0 0 0 1 22