6403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 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 16 17 18 19 20 -0.4312 0.8952 -0.4844 -1.6487 -0.5043 2.1733 0.9192 0.9115 0.2873 -0.3603 -1.45 -1.6513 -1.6395 -2.5891 0.266 -1.4729 -0.384 2.2593 3.0421 2.2439 -0.0043 -0.6324 -0.151 -0.7253 1.4912 0.0218 -1.6964 -0.5971 0.4425 -1.1965 0.192 -0.6414 -1.7915 -0.302 2.0743 1.9149 1.6472 -0.0385 -0.4953 1.0701 -0.0151 -0.5157 1.5182 -0.6172 -0.3651 -0.0051 -0.2467 -1.6128 2.0189 1.8222 1.9086 -1.7096 -0.3648 -0.2469 0.1497 -0.0751 -1.4429 1.0828 -0.427 -0.3075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000190300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.8061 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.15 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 16743923505276132339 139733 1 12180113263932609231 20096714 4 17684931302065791716 21040471 1 17906449926867356884 24536 1 17459210520101090254 29004967 10 18337113478827805443 5943 1 17698761242850914825 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 2.1 1.15 1.13 1.03 0.45 0.51 -0.34 -0.31 -0.27 -0.22 -0.26 -0.1 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 215.439 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 0 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 2 1 6 hydrophobe 4 1 3 4 5 hydrophobe 6 0 0 0 0 0 0 0 1 1