992 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 17 17 8 6 6 6 6 6 6 1 1 2 3 4 5 6 6 7 7 8 9 10 11 8 9 12 10 11 7 13 8 9 11 10 12 12 1 1 1 1 1 1 1 2 1 1 2 1 2 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -2.6855 2.6913 -0.0059 2.719 -2.7244 0.005 0.0025 -1.2067 1.2093 1.2068 -1.2091 -0.0024 0.9279 -1.635 -1.6258 3.1145 1.5409 1.5318 -2.785 -1.4184 -0.7232 -0.7189 0.676 0.6717 1.3713 -3.0922 -0.0006 -0.0009 0 -0.0008 0.0009 -0.0001 0.0009 -0.0005 0.0017 0.0011 -0.0013 -0.0004 0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003E000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.2223 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 10967382 1 18266459810814607589 11206711 2 18265616674511957885 12423570 1 17414137024219926309 13140716 1 18410573942201785130 16945 1 18122344571077694951 193761 8 18410573989446424932 20588541 1 18121502624428277198 21040471 1 18410574032554528832 21501502 16 18410855464423155079 2334 1 18410574019511196004 23526114 1 18410856563940038229 23552423 10 18334014990741659798 23559900 14 18198911319265063246 241688 4 18410573955086693402 2748010 2 18411138038911474108 528886 8 18339074874300976339 53812653 166 18270961361626871465 66348 1 18410856542459978848 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.43 3.73 3.32 0.63 0 0.66 0 -0.32 0 0 0 0 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 483.073 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.2 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 -0.18 10 0.18 11 0.18 12 0.18 13 0.45 2 -0.18 3 -0.18 4 -0.18 5 -0.18 6 -0.53 7 0.08 8 0.18 9 0.18 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 6 donor 6 7 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 2