7852 1 2 3 4 5 6 7 8 9 10 11 12 13 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 3 12 13 3 4 5 6 7 8 9 10 11 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 1.8767 -0.5459 0.58 -1.9108 -0.4629 -0.47 0.5127 0.5047 -2.0434 -2.0351 -2.7039 1.9441 1.9519 -0.1522 -0.5165 0.5145 0.1542 -1.1669 -1.1586 1.1539 1.1629 0.7874 0.7769 -0.6001 -0.757 -0.7676 -0.0054 0.0053 0.0053 -0.0052 -0.874 0.8912 0.892 -0.8741 0.8779 -0.8969 -0.0045 -0.8233 0.8039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001EAC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -5.8647 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 9151174255195128192 20096714 4 18336547204559095501 21015797 1 9221501213620093217 5460574 1 9223235147699322209 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 77.34 2.43 0.75 0.6 0.03 0.01 0 0.04 -0.01 -0.03 0 -0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 123.163 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 54.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.99 12 0.36 13 0.36 3 0.27 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 4 hydrophobe 4 0 0 0 0 0 0 0 1 1