8019 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 3 5 4 13 4 6 7 8 9 10 11 12 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -1.179 2.367 -0.0268 1.2147 -2.3758 -0.0266 -0.034 1.2418 1.2433 -2.4311 -3.2252 -2.4335 2.3409 0.4719 -0.325 -0.3622 0.5089 -0.2936 -1.0092 -1.01 1.1753 1.1378 -0.9031 0.3948 -0.9318 -0.8488 0.0089 0.0038 0.0005 -0.0083 -0.0049 0.886 -0.8845 0.8602 -0.9038 -0.9121 0.0049 0.8823 0.8226 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F5300000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.3127 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9223231849122338305 16714656 1 18408605872375673375 20096714 4 18410293652746992904 29004967 10 14261356876787730735 5460574 1 9223234043887445890 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 91.16 3.31 0.73 0.58 0.24 0.02 0 -0.35 0 -0.03 0 0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 151.524 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 63.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 8 5 6 4 1 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.56 13 0.4 2 -0.68 3 0.28 4 0.28 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 acceptor 1 2 donor 5 0 0 0 0 0 0 0 1 1