1031 1 2 3 4 5 6 7 8 9 10 11 12 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 3 12 3 4 5 6 7 8 9 10 11 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 1.8381 -0.53 0.5908 -1.8989 -0.4276 -0.4365 0.5433 0.5477 -2.03 -2.6851 -2.036 1.8848 -0.1603 -0.5081 0.52 0.1484 -1.1648 -1.1579 1.153 1.1632 0.7717 -0.613 0.7789 -0.6971 -0.0038 0.0038 0.0036 -0.0036 -0.8685 0.8822 -0.8878 0.8882 -0.8939 -0.0032 0.8808 0.8057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000040700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.6138 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 9223231849211957120 20096714 4 18408886273584290093 21015797 1 9221500114103197185 5460574 1 9223235147741520225 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 76.45 2.36 0.75 0.59 0.02 0.01 0 0.04 0.01 0.02 0 0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 122.597 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 54.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 12 0.4 3 0.28 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 acceptor 1 1 donor 1 4 hydrophobe 4 0 0 0 0 0 0 0 1 1