13 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 6 6 6 6 6 6 1 1 1 1 2 3 4 4 5 6 6 7 8 8 9 4 5 7 5 6 8 7 10 9 9 11 12 1 1 1 2 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 1.8358 2.8046 -3.2698 0.7152 1.1329 -0.6461 -1.5898 0.1892 -1.1721 -0.9751 0.497 -1.8964 -2.0907 0.9973 -0.4244 -0.7742 0.5566 -1.0779 -0.0507 1.5839 1.2801 -2.115 2.6265 2.0908 -0.0007 0.0003 -0.0003 0.0005 -0.0001 0.0007 0.0003 -0.0003 -0.0002 0.0008 -0.0006 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000000D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14128692 85 18195534692389352310 161256 15 18339366266573470758 16945 1 18338516442753526437 193761 8 18194401082831642372 20645477 70 18411412887571844543 21040471 1 17762055845042675265 21501502 16 18267306434646727848 23235685 24 18336822112430642241 23402655 69 18340188719342752797 23552423 10 18261960617834277806 241688 4 18120375354368806208 2748010 2 18265892467046371637 29004967 10 18334299794354896329 5084963 1 18128531574583948915 528862 383 18335132098803104722 528886 8 18267580380556149312 68250623 7 18268719302819638041 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 190.83 3.87 1.95 0.63 1.34 0.45 0 0.22 0 -1.04 0 -0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 369.266 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 115.1 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 12 1 -0.18 10 0.15 11 0.15 12 0.15 2 -0.18 3 -0.18 4 0.18 5 0.18 6 -0.15 7 0.18 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 1 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1