979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 11 20 12 13 21 13 6 7 8 12 14 15 9 16 10 17 11 18 11 19 13 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 4.4798 -1.4971 -4.0013 -3.7965 0.484 -0.9513 1.167 1.1436 2.5097 2.4864 3.1695 -1.8568 -3.3369 -1.1695 -1.1821 0.6639 0.6221 3.0304 2.9948 4.7917 -4.9728 0.5309 1.3888 1.122 -1.1341 -0.5625 -0.9555 -0.1404 -0.6173 0.227 -0.2498 0.1724 0.2377 -0.0192 -1.3762 -1.7248 -0.0916 -0.9427 0.5546 -0.294 0.7954 0.9883 0.1345 0.2128 0.2225 -0.1423 -0.1247 -0.2181 -1.2652 1.1032 -1.1779 1.1906 0.05 0.0134 0.0012 -1.2065 0.5279 -2.2273 1.9995 -2.0737 2.1498 -0.7481 0.2455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003D300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.5715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.516 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 16081087086816449062 11031198 65 16200154309052912316 11062470 55 13551187788216639854 11471102 20 15410895150098920970 11471102 22 15647054841681749204 12251169 10 16298390166635595338 12932764 1 16988552490146199311 14144814 61 17312821558958318131 14251717 144 16443340987780439290 14252887 29 15791728568964256056 14911166 2 15123513644643369600 14943859 89 17917989494948557802 15775835 57 18260830379878591024 17844478 74 17132120143069601131 18186145 218 16988857054856530647 200 152 17023175059423051775 20201158 50 16343707629401649438 20279233 1 17561363972300357719 20645477 70 15864611904619272595 21293036 1 15770059441022241374 23402539 116 18201430385380055460 23557571 272 17989491844225336629 25 1 15913332385658092902 26918003 58 15647057062391091257 528886 8 14836400337476358654 57812782 119 14851603284700681335 581208 293 16298103198622637882 7364860 26 18126286346149802470 77492 1 17967530194418981503 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.06 7.2 1.08 1.02 2.28 0.04 0.08 -0.08 1.28 -0.84 -0.08 0.72 -0.04 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 511.39 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 7 8 9 3 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.53 10 -0.15 11 0.08 12 0.51 13 0.72 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.45 21 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.2 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 13 anion 6 5 7 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 6