9706 1 2 3 4 5 6 7 8 9 10 11 12 9 9 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 8 3 4 4 5 6 7 9 8 10 8 11 12 1 1 1 2 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 1.7761 1.7763 0.6158 0.616 -0.5923 -0.5918 -1.8002 -1.7999 -0.592 -0.5913 -2.7409 -2.7404 1.3669 -1.3666 0.6975 -0.6973 1.3948 -1.3949 0.6973 -0.6976 2.4808 -2.4809 1.2402 -1.2408 0.0001 -0.0002 0 0.0002 -0.0001 0 0 0 -0.0001 0 -0.0001 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000025EA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.2753 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18124030393181324023 21040471 1 18338797917777729349 23552423 10 18261115196524474254 29004967 10 18116721909426796971 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 150.09 2.21 1.72 0.59 0.08 0 0 0 0 0.26 0 -0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 314.375 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.1 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 12 1 -0.19 10 0.15 11 0.15 12 0.15 2 -0.19 3 0.19 4 0.19 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 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 1 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 1