2332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 8 15 16 8 17 4 5 8 6 10 7 11 9 12 9 13 14 1 1 1 2 1 2 1 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 14 15 16 17 2.482 2.393 0.2914 -0.3945 -0.4176 -1.7893 -1.8125 1.7455 -2.4982 0.1067 0.085 -2.3241 -2.365 -3.5842 3.4964 2.0671 3.4 1.1617 -1.1735 -0.0078 1.2068 -1.2092 1.2203 -1.1957 -0.0217 0.0191 2.1684 -2.1725 2.1656 -2.1307 0.0295 1.1314 2.085 -0.9769 0.0004 -0.0021 0.0008 -0.0002 0.001 -0.0008 0.0004 0.0012 -0.0006 -0.0006 0.0018 -0.0015 0.0005 -0.0011 -0.0009 0.0024 -0.003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000091C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.3579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.34 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18266731566248620761 12897270 3 18339082695673883612 14325111 11 18410856538376144545 14390081 3 18342455984410413320 16714656 1 18410856559919357951 16945 1 18266741466179905697 18185500 45 18265052624872666183 19973954 147 18411421695900596968 21040471 1 18338798888461365797 23552423 10 18260831501033918694 2748010 2 18410575080405041559 29004967 10 18262522622762901955 369184 2 18411135840041186339 5084963 1 18271803462995052665 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 175.25 3.54 1.53 0.6 1.07 0.01 0 0.04 0 -0.08 0 -0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 364.035 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.8 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 17 1 -0.85 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.4 16 0.4 17 0.4 2 -0.85 3 0.09 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.41 9 -0.15 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 4 1 1 donor 1 2 donor 3 1 2 8 cation 6 3 4 5 6 7 9 rings 9 0 0 0 0 0 0 0 1 1