94392 1 2 3 4 5 6 7 8 9 10 11 12 13 9 9 8 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 4 5 6 7 7 8 8 9 5 6 4 13 5 6 7 8 9 10 9 11 12 1 1 1 1 2 1 1 2 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -2.3718 2.3717 0.0006 0.0001 -1.208 1.208 -1.2081 1.2077 -0.0003 -2.1487 2.1483 -0.0003 0.924 -0.7533 -0.7526 -2.1472 -0.7862 -0.0887 -0.0885 1.3062 1.3065 2.0038 1.8488 1.8493 3.0899 -2.454 0.0001 0.0003 -0.0004 0.0002 0.0002 0 0 -0.0002 -0.0001 0 -0.0003 -0.0002 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000170B800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.2287 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 12423570 1 17608668114722358412 18185500 45 18266457603153873221 21040471 1 17978511163090292645 23552423 10 17973173833212470870 241688 4 18410573955086979233 2748010 2 18410290315452090901 29004967 10 18190745425802205865 5084963 1 18202283601897232627 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 164.8 2.22 2.07 0.58 0 0.05 0 -0.43 0 0 0 0 0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 348.436 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.6 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 -0.19 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.19 3 -0.53 4 0.08 5 0.19 6 0.19 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 3 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 2