68289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 7 7 8 8 9 10 4 6 5 6 9 16 5 7 8 11 12 9 13 10 14 10 15 1 1 1 1 1 1 2 1 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 16 1.6267 2.0917 -3.1348 0.4913 0.7568 2.6369 -0.8 -0.2545 -1.8427 -1.5715 3.263 3.2641 -0.999 -0.0411 -2.3862 -3.7252 -1.4078 0.9568 -0.6456 -0.6576 0.6927 -0.3784 -1.1436 1.6315 -0.2138 1.1657 -0.5015 -0.5016 -2.2098 2.6944 1.8856 0.1274 0.0005 0.0003 -0.0002 -0.0004 -0.0003 -0.0002 -0.0001 -0.0002 0.0004 0.0003 -0.8914 0.8903 0 -0.0001 0.0005 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010AC100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.9275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411407427871345537 12897270 3 18410011030908343933 16945 1 18410575119033405764 18185500 45 18339922735247182023 193761 8 17762055432889111303 21040471 1 17762338020172856224 23402655 69 18195789809948612869 23552423 10 18188778236322979670 241688 4 18264209114696903824 2748010 2 18338796693590600973 29004967 10 18334862752697733697 369184 2 18410852131533808216 5084963 1 18343582914977291426 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 188.19 3.47 1.55 0.59 0.26 0.25 0 -0.65 0 0.06 0 0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 413.983 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 102.5 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 14 1 -0.36 10 -0.15 13 0.15 14 0.15 15 0.15 16 0.45 2 -0.36 3 -0.53 4 0.08 5 0.08 6 0.56 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 acceptor 1 3 donor 5 1 2 4 5 6 rings 6 4 5 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 3