12583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 7 7 6 6 6 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 9 7 8 10 7 9 8 9 7 11 12 8 13 14 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.0009 -0.0005 -1.2326 1.2331 -2.3093 2.3083 -1.1984 1.198 0.0005 -0.0009 -2.2347 -3.2422 3.2414 2.2331 -2.59 1.2875 -0.6951 -0.6941 1.4117 1.4132 0.6132 0.6141 -1.3606 2.303 2.4231 1.0137 1.0158 2.4245 0.0003 0.0005 -0.0003 -0.0002 -0.0001 -0.0002 0.0001 0.0001 -0.0001 0.0004 -0.0001 -0.0009 -0.0004 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000312700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.6895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 17547290004099693759 21040471 1 18410575123476260992 23552449 1 17763179546031594984 241688 4 16897646784200873866 2748010 2 18410016532761450101 29004967 10 17760090618468764987 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 154.44 2.32 2.21 0.55 0 1.26 0 -1.53 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 319.528 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 0.4 11 0.4 12 0.4 13 0.4 14 0.4 2 -0.5 3 -0.66 4 -0.66 5 -0.85 6 -0.85 7 0.55 8 0.55 9 0.99 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 2 3 4 7 8 9 rings 9 0 0 0 0 0 0 0 1 10