795 1 2 3 4 5 6 7 8 9 7 7 6 6 6 1 1 1 1 1 1 1 2 2 3 3 4 5 3 4 6 4 5 5 7 8 9 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 0.7451 -1.1524 1.1083 -0.6213 -0.0796 1.3716 2.1427 -1.1627 -0.2167 -0.8866 0.2675 0.4307 -0.935 1.1234 -1.6804 0.7424 -1.8702 2.1949 0 0.0002 0.0001 -0.0001 -0.0002 0 0.0003 -0.0002 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000031B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.5083 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 20096714 4 18338802341446370673 21015797 1 9223230745331489536 21040471 1 18410575076189396737 5943 1 13961677281797930628 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 92.94 1.3 1.2 0.58 0 0.02 0 -0.02 0 0.02 0 0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 189.355 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 56.1 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 9 1 0.03 2 -0.57 3 -0.3 4 0.04 5 0.08 6 0.27 7 0.15 8 0.15 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 donor 3 1 2 4 cation 5 1 2 3 4 5 rings 5 0 0 0 0 0 0 0 1 1