18317833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 53 8 7 6 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 5 6 6 7 8 9 10 7 8 6 14 11 7 8 11 9 10 9 10 12 13 1 1 1 1 3 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 0.9782 0.9794 -3.4255 3.3223 0.7255 -2.0642 0.0279 0.0283 -1.367 -1.3666 2.1617 -1.9232 -1.9289 -3.7418 -3.0858 3.0855 0.0005 -0.0003 -0.0002 0.0003 -1.2081 1.2079 -1.2079 1.2082 -0.0002 -2.1427 2.1393 -0.9192 -0.0001 -0.0012 0.001 0.001 -0.0002 -0.0001 -0.0009 0.0005 -0.0008 0.0005 0.0004 -0.0009 0.0011 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0117820900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.9552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410856551123831430 12423570 1 12607140546209014347 161256 15 18124321501743546286 16945 1 18410575084895168005 193761 8 17690279309485460460 20511035 2 17825962690611402655 20588541 1 18335143072507758499 20645476 183 17823998911784979886 21040471 1 17906452482483693569 21501502 16 17980481152856274299 2334 1 17978511167453552391 23402539 116 18271513243971362206 23526114 1 18193554690959534781 23552423 10 17903072570791685340 241688 4 17905893578320581859 2748010 2 18410569612964421220 5084963 1 18131069393481184569 589210 1 17689998255594814932 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 239.4 3.75 3.48 0.66 0 0.9 0 -1.91 0 0 0 0 -0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 458.953 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152.1 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 14 1 -0.08 10 -0.15 11 0.48 12 0.15 13 0.15 14 0.45 2 -0.08 3 -0.53 4 -0.56 5 0.07 6 0.08 7 0.08 8 0.08 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 5 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 2