12602975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 2 13 14 3 6 7 4 8 5 9 10 11 12 1 1 1 1 1 1 2 1 1 1 1 1 1 3 2 8 4 5 9 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -1.8847 -1.0797 0.0108 1.2518 1.7018 -0.7012 -1.7294 -0.232 1.9838 2.3537 0.8933 2.2842 -1.3015 -2.2688 -0.591 0.129 0.9205 0.4531 -0.9117 -0.5661 0.8234 1.924 1.0978 -0.8446 -1.612 -1.352 -1.2488 0.0604 -0.3919 0.5893 -0.0669 -0.2674 0.137 1.3448 1.1346 -0.4069 -0.746 1.0134 0.3554 -0.6797 -0.9072 -1.075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C04E5F00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.5602 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 9583512109966949024 24536 1 17458636634828695216 29004967 10 18187372063882511424 5943 1 8643398667160714624 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.92 2.34 1.05 0.72 0.18 0.01 -0.04 -0.76 0.12 -0.18 0.03 0.1 -0.01 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 167.289 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 65.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.99 13 0.36 14 0.36 2 0.41 3 -0.29 4 -0.29 5 0.14 8 0.15 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 cation 1 1 donor 1 5 hydrophobe 5 0 0 0 1 1 0 0 1 1