996 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 2 13 3 4 5 8 6 9 7 10 7 11 12 1 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -2.3622 -1.0011 -0.3037 -0.3038 1.0912 1.0911 1.7886 -0.8351 -0.8415 1.6345 1.6341 2.8747 -2.6772 0.0001 0 1.208 -1.2079 1.208 -1.208 0 2.1559 -2.1521 2.1484 -2.1486 -0.0001 0.9203 -0.0004 0.0003 0.0002 0.0001 -0.0001 0 -0.0002 0.0002 0 -0.0003 -0.0002 -0.0004 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003E400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.2203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18413102853331911583 20096714 4 18339080509377196298 21040471 1 18194683889284956164 23552423 10 17756721727895518302 29004967 10 18334019375760714497 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 2.19 1.47 0.6 0.7 0 0 0 0 -0.29 0 -0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 285.523 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.5 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 13 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 2 0.08 3 -0.15 4 -0.15 5 -0.15 6 -0.15 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 1.8.1 OEShape openeye.com 2012.05.21 2 1 1 donor 6 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 2