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2012.11.26 10 15 14405182880795015586 10369192 42 8358260345877386505 10669705 162 18261675870303367439 10670039 82 15719664382309797893 10674148 151 17749385945513701309 10917259 69 18117549636305902093 11796584 16 17240485857108635760 12202916 173 18260265244568084026 12236239 1 17988928894203733245 12342043 65 16809012283591892465 12596602 18 17489593350807764130 12643181 29 17312821601950391107 12760667 363 18333736796898683632 12977781 61 17699862721780104525 13533116 47 18272370914338450976 13540713 4 16227475072780676905 13673619 4 18113333102852855060 13685833 64 18409728461158299004 13782708 43 17968379043064967665 13811026 1 18333731321115808226 13885169 127 18409444761678945773 13914758 101 18341899572104319273 14068700 675 18342458140415840137 14294032 229 15503482743957950925 14931854 50 16950272992730180369 15064981 194 8213274391509748700 15183329 4 15791730793361747668 15188451 53 17988926673483887400 15320294 125 17561077034199055239 15347590 135 14549026485362788015 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12823293533551585047 59755656 215 17168135746270934433 6126387 218 18343298150419908401 6608658 132 13551461532405440079 96874 4 18130782382508576623 9689198 14 10881397617089062561 99344 41 18272087188983701743 9953998 17 12535629393182591653 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 604.38 24.08 2.58 1.65 5.46 0.11 -1.32 17.75 2.71 3.14 0.65 -2.71 0.37 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1325.363 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 329.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 8 11 6 3 12 9 5 7 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.18 10 0.03 11 0.62 12 0.09 13 0.09 14 0.12 15 -0.11 16 0.05 17 0.5 18 0.62 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 0.63 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.24 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 31 anion 5 3 12 13 19 20 rings 6 14 23 24 28 29 30 rings 6 16 21 22 25 26 27 rings 6 8 9 10 11 17 18 rings 31 0 0 0 1 1 0 0 1 3