14505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 7 8 3 8 5 4 5 6 9 7 8 10 11 12 13 14 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.6452 2.1043 -0.0051 -0.9135 1.418 -2.1941 2.2125 -1.9769 -0.6871 -3.1551 1.9652 1.9638 3.2849 -2.6287 1.0812 -1.1729 -0.1175 -1.1504 -0.1118 -0.5476 1.2084 0.8106 -2.2073 -1.0412 1.7813 1.7821 0.9939 1.672 0.0001 0.0006 -0.0004 -0.0004 -0.0002 0 -0.0002 0.0004 -0.0006 0.0001 0.8973 -0.8968 -0.0012 0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000038A900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.7961 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 10857977 72 18192706971720544913 12897270 3 18339363088276637684 14390081 3 18271242832466733752 20096714 4 18409730621099359816 21040471 1 18410856568229750145 23552423 10 18333732416121575974 24536 1 18338501002377576944 29004967 10 18188778373687891923 369184 2 18408037424858786427 5084963 1 18272646797066814459 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 3.28 1.34 0.59 0.59 0 0 0.25 0 0.21 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 314.865 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.28 10 0.15 14 0.15 2 -0.57 3 0.05 4 -0.15 5 0.59 6 -0.15 7 0.06 8 -0.01 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 acceptor 5 1 3 4 6 8 rings 8 0 0 0 0 0 0 0 1 2