60791238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 13 13 14 15 15 16 16 17 17 18 11 14 19 19 19 12 25 12 11 13 9 10 11 20 10 12 21 22 23 14 15 16 17 24 18 26 18 19 27 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 8 9 10 11 20 3 1 9 8 10 12 21 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.1242 -5.4465 -4.6673 -4.8336 5.3919 6.2842 0.4712 2.9356 3.9382 3.4351 1.49 5.3229 -0.7076 -0.5528 -2.01 -1.6521 -3.109 -2.93 -4.4844 3.2758 3.6012 4.0961 2.776 -2.1509 6.3169 -1.5197 -3.7806 1.5779 0.4558 -1.449 -1.0665 1.1292 -0.5944 -0.8864 -0.5449 -0.2866 -1.6796 -0.0615 0.0477 -0.188 1.1817 -0.733 2.0225 0.0981 1.4578 -0.4807 -0.5227 0.1781 -2.3997 -2.1102 -1.7956 1.3462 3.0849 2.1095 0.0247 -0.2884 -0.9901 1.1383 0.6454 -0.563 0.4161 0.5471 -0.5393 -0.2984 0.3475 -0.1677 0.1984 -0.0355 0.1944 -0.2726 -0.041 -0.2713 -0.0448 1.577 -1.4607 0.1699 -1.0433 0.3742 0.8892 -0.4531 -0.455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039F99C600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.2528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.572 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 39 18335422378293694358 11089746 13 11458426868496596078 11287383 113 18201999941372940456 11405975 8 9439109962557708894 11806522 49 18407759239853619116 12032990 46 18408324402121178441 12166972 35 17967819336703743180 12236239 1 17240763973863811218 12596602 18 16558749052547200874 128620 24 18334576824214424902 13288520 33 18341896277241592621 13685833 64 18336831978640544875 13740256 8 18261680380256677987 13862211 1 18409442600809105770 14123238 8 18410856555677177146 1420 363 18409453587477672354 14251718 22 18259705605416560758 14251764 18 18201725063861817337 15196674 1 18337108952116677352 17834072 33 18342738537634820916 17844677 252 17989492904987859248 187816 3 17603305951016070313 18785283 64 17985811860623429968 19141452 34 18059574724033394023 19489759 90 17095522881280255144 200 152 18333732407510328041 20300324 65 18409730633994986608 20871999 31 18114177497739132485 21029758 11 18411417314955093801 21267235 1 18408612465002727634 2297311 6 18343028765749703580 23402539 116 18409163316307693415 23557571 272 18342183228649817388 23559900 14 18339072804143109713 335352 9 18409728457433108981 34797466 226 17988655124936500228 3545911 37 18335423452747798150 4214541 1 18410856516933144988 4325135 7 18408887347890545508 4463277 17 18410856547166643225 474229 33 18409167710017396226 5104073 3 18337953368467516112 542803 24 16200435775371038682 7364860 26 18268147733215760352 7495541 125 18060133254602344992 9709674 26 18336836290566430026 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.32 12.79 1.65 0.78 5.79 0.42 0.02 -2.86 -1.12 -0.52 -0.09 -0.09 -0.1 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 765.138 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 7 16 17 2 14 18 13 15 12 8 1 11 20 5 9 4 19 6 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 -0.2 11 0.29 12 0.72 13 0.23 14 0.04 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 1.16 2 -0.34 20 0.1 21 0.1 22 0.1 23 0.1 24 0.15 25 0.5 26 0.15 27 0.15 3 -0.34 4 -0.34 5 -0.65 6 -0.57 7 -0.57 8 -0.01 9 -0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 12 anion 5 1 7 11 13 14 rings 6 13 14 15 16 17 18 rings 19 2 0 2 0 0 0 0 1 1