370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 7 15 8 16 9 17 12 18 12 10 11 12 8 9 10 11 13 14 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3.1158 1.7728 1.677 -3.0362 -3.1863 -1.0366 1.7526 1.0793 1.0312 -0.3153 -0.3635 -2.4908 -0.8342 -0.8919 3.441 1.1431 2.6353 -4.0167 -0.0411 2.3803 -2.4076 -1.1764 1.0917 0.0417 -0.0142 1.2075 -1.2081 1.2354 -1.1801 0.0708 2.1912 -2.1299 0.876 3.1216 -2.239 -1.146 -0.0006 -0.0004 -0.0008 -0.0008 -0.0004 0.0005 0.0004 0.0001 0.0008 0.0002 0.0008 0.0002 -0.0001 0.0007 -0.001 -0.0006 -0.0011 -0.0016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000017200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.8768 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.587 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13380535 76 18051971721354596008 14325111 11 18338516460028510049 16945 1 18410855451559378181 17990270 104 18410011009597330035 193761 8 17473825503503695104 19973954 147 18410576176043876937 20201158 50 18408039593896548051 20645477 70 18341327877449731991 20871998 22 17982454793524611246 21040471 1 18050568748591052992 23402655 69 18268696231142028549 23552423 10 18410013251696547239 241688 4 17906173949585649520 2748010 2 18121222244747179476 5084963 1 18202004381836381145 528886 8 18411413994886858003 53812653 166 18341888580633831064 63268167 104 18338802204213028849 7364860 26 18343019986635823974 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 217.61 4.15 2.08 0.57 2.09 0.04 0 -0.07 0 -1 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 465.41 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 120.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.53 10 -0.15 11 -0.15 12 0.63 13 0.15 14 0.15 15 0.45 16 0.45 17 0.45 18 0.5 2 -0.53 3 -0.53 4 -0.65 5 -0.57 6 0.09 7 0.08 8 0.08 9 0.08 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 7 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 12 anion 6 6 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 14