5206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 9 9 9 9 8 6 6 6 6 1 1 1 1 2 3 4 5 6 7 8 8 9 9 9 12 12 10 10 10 11 11 11 12 9 12 10 11 13 14 15 1 1 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 14 15 1.2852 0.0143 -0.8714 -2.4368 -1.5027 -1.5295 3.2025 0.9768 -0.0791 0.0855 -1.3951 2.2503 -0.0256 2.5213 2.3642 -1.7729 -1.3472 -2.0796 0.088 2.0543 0.7172 1.2778 0.9476 0.1569 -1.2739 0.7639 0.468 0.1955 -0.4742 0.4552 -0.3891 1.3282 -0.527 -0.5846 -0.432 1.2925 0.1765 0.0483 -0.4888 -0.0197 -0.0508 -0.3535 -1.5834 0.1077 -1.4408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000145600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.3877 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 13024252 1 17532363364979764900 137420 1 12922765417817655167 16945 1 18412259575152669077 18185500 45 17475233501030970847 20653085 51 16414380929821289520 21040471 1 18409733941378183092 2748010 2 18264493875313000989 29004967 10 17473839324592584603 5084963 1 18272649021891704092 54338 74 17831290967136163896 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 190.17 2.99 1.96 0.88 1.67 0.55 -0.25 -1.54 0.14 -0.11 0.12 -0.23 0.1 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 381.631 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 112.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.34 10 1.02 11 1.02 12 0.62 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.56 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 8 acceptor 12 0 0 0 0 0 0 0 1 1