219302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 7 8 9 19 9 5 6 9 10 7 11 12 8 13 14 15 16 17 18 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.2043 -2.402 -1.6415 -0.3889 0.5701 0.3372 1.5292 1.2989 -1.5072 -0.8603 0.0328 1.1684 0.9252 -0.3537 2.2889 1.0133 0.7622 1.8916 -3.1287 0.1084 0.8495 -1.1859 0.0881 -1.1004 1.3792 -1.1386 1.1758 -0.1762 0.2031 -2.0521 -0.9934 1.6943 2.1979 -1.9094 -1.388 0.9729 2.0834 0.6692 -0.3946 -0.1391 -0.7777 0.8754 0.9406 0.498 -0.2446 -0.6675 -0.0905 1.8601 1.0208 1.8551 1.3702 0.2704 -0.0785 -1.1786 -1.6016 -0.8204 -0.7728 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000358A600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.3469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.432 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 13595269348383931616 12897270 3 18194960979226677951 137420 1 11681714555835594923 14128692 85 18059010695715945262 16945 1 18340489971620234128 18185500 45 18339923714536746146 21040471 1 18116717502716653984 23552423 10 18408884053059856839 24536 1 17822849917485259489 29004967 10 18410301297804480866 5084963 1 14634870863763143617 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 167.61 2.6 1.49 0.94 0.64 0.08 -0.1 0.06 0.68 -0.26 0.01 -0.01 -0.09 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 332.013 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 6 10 3 15 4 9 16 11 5 14 8 7 2 12 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 8 1 -0.56 19 0.5 2 -0.65 3 -0.57 4 0.06 7 0.28 8 0.28 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 9 anion 6 1 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 1