31268 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 2 3 3 3 4 4 5 5 4 5 14 3 4 6 7 5 8 9 10 11 12 13 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 1.1902 -1.0324 -1.0051 0.4021 0.4452 -1.7158 -1.3692 -1.3365 -1.6682 0.5593 0.6685 0.743 0.6125 2.1214 0.0223 0.7434 -0.7806 1.1654 -1.1506 1.1397 1.1052 -1.1602 -1.1959 1.3366 2.0796 -2.0519 -1.3211 0.0391 0.2549 0.0699 0.0655 -0.1967 -0.1936 -0.6879 1.0485 1.0391 -0.7001 -1.2682 0.3413 0.3496 -1.2638 -0.1571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A2400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.6777 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 17113261598649912837 21015797 1 9291411465664827117 21040471 1 18194403294797724653 5943 1 11657320679245393171 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.92 1.41 1.33 0.63 0 0.08 0.01 -0.02 0.09 0 -0.07 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 183.836 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 63.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 4 1 -0.9 14 0.36 4 0.27 5 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 cation 1 1 donor 5 1 2 3 4 5 rings 5 0 0 0 0 0 0 0 1 1