16213515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 9 2 10 2 11 2 12 2 13 2 14 2 15 2 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 6 15 3 13 14 4 5 7 9 8 10 7 8 11 12 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.762 -2.799 -1.3887 -0.6914 -0.6911 1.401 0.7034 0.7036 -1.2236 -1.2231 1.235 1.2416 -3.3052 -3.3051 3.0772 0.0002 0.0002 0.0001 -1.208 1.208 -0.0002 -1.2081 1.2079 -2.1558 2.156 -2.156 2.152 -0.8753 0.8757 -0.9201 -0.0006 -0.0002 -0.0002 0.0001 0 0.0004 0.0002 0.0003 0 -0.0002 0.0001 0.0002 -0.0011 -0.0012 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7660B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.1259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18410858763147903566 18185500 45 18411133653776349031 20096714 4 18338799017194314163 21040471 1 18338516472760106337 23235685 24 18410570682321691461 23402655 69 18195508317802666989 23552423 10 18045228141500203502 29004967 10 18261399935634002065 5084963 1 18343865515188038753 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 153.79 2.9 1.38 0.59 0.1 0 0 0 0 -0.01 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 319.688 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88.4 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 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.4 14 0.4 15 0.45 2 -0.9 3 0.1 4 -0.15 5 -0.15 6 0.08 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 4 1 1 donor 1 2 cation 1 2 donor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 7 1 4