54712872 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 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 9 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 8 40 10 7 10 16 6 8 10 7 8 11 9 20 21 12 13 22 23 15 17 14 24 18 25 26 15 19 27 28 29 30 31 32 33 34 35 36 37 38 39 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.5524 -1.9045 0.3445 -1.2983 1.0636 -2.7539 1.3813 -0.3264 -3.5756 -0.9876 2.0817 2.7122 -5.0529 3.7102 3.3939 0.6853 1.8632 -5.8962 5.112 -3.1391 -2.9024 -3.476 -3.2074 2.9951 -5.4243 -5.174 4.1763 1.4151 1.0866 -0.1925 1.1228 1.5795 2.7762 -5.8255 -6.948 -5.5709 5.6233 5.1305 5.6775 -1.5022 -2.3281 2.2149 1.7461 -0.0612 -0.5978 -0.36 0.7676 -0.9808 -0.244 1.3952 -1.5514 1.1414 -0.5203 0.1823 -1.1644 3.1624 -3.0325 -0.3729 0.6034 0.3355 -1.3479 0.753 -0.961 2.1869 0.1746 -1.5346 -1.9073 3.4337 3.3519 3.801 -3.3552 -3.3446 -3.5916 0.6423 -0.577 -1.0743 0.8642 1.4711 -0.1934 -2.5056 -0.6506 -0.4816 -0.167 -0.5524 -0.1547 -0.808 -0.0342 -0.4554 0.469 -0.3923 0.036 0.2343 0.188 0.3995 0.3068 -0.039 -0.0287 1.4446 0.6857 -1.5658 -1.255 0.9133 1.214 0.3252 -0.5742 -0.21 0.4438 -0.8083 0.9615 -0.1732 0.7106 -1.0389 0.2107 1.848 1.2213 2.2196 -0.2463 1.354 1.1805 -0.7152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DA2800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.2151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18270676592689397242 10688039 33 18040435478042507421 10967382 1 18411409623090244038 1100329 8 18196087965797221480 11796584 16 16515399673425739683 12236239 1 17632577158767468215 12251169 10 18341615945010973727 12553582 1 18411127056764533398 12596602 18 17489593389573584019 13140716 1 18122903393599284416 13862211 1 18410282636108568422 14223421 5 18193552268634747134 14252887 29 18409173186111111891 14341114 176 18342469118990065027 14787075 74 17968379055934311786 14790565 3 18339089305534483556 14863182 85 18409177601469569126 15048467 5 17346880074063574650 15196674 1 18338792308761339980 15209294 21 17775288257219343009 15475509 8 17843996743245283132 15475509 84 17772477781002939801 16945 1 18339346565616603820 1813 80 17386016048372749373 18785283 64 18043538428367512877 19591789 44 18412260602109178486 20028762 73 18057323010204282631 20261772 1 18342737437864821167 20510252 161 18272644606982030040 20739085 24 18268729233000388681 21029758 27 18260828219647568180 21267235 1 18409452458265348202 21637258 2 15792000225318615673 221490 88 18194399979452523166 22182313 1 18339072671051462092 22224240 67 18342451594922123674 23184049 59 18342741827511197855 2334 1 17617649295117630036 23402539 116 18271791450113996350 23559900 14 17906719316317916274 26918003 58 17894629271031358211 2748010 2 18195796389009925708 33824 294 18409166593204619114 350125 39 18269274556856504562 465052 167 17822295720706823347 5104073 3 18266449915616127416 59554788 170 18199473177605727390 9709674 26 17836637531199155278 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 374.29 9.2 2.74 0.87 8.89 0.35 -0.13 -1.26 -4.25 -1.46 0.33 0.67 -0.06 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 788.402 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 211.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 6 5 8 7 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 0.62 11 -0.14 12 -0.15 14 -0.14 15 -0.15 16 0.3 17 0.14 19 0.14 2 -0.57 24 0.15 27 0.15 3 -0.48 4 -0.12 40 0.45 5 0.03 6 0.14 7 0.12 8 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 18 hydrophobe 1 2 acceptor 6 3 4 5 7 8 10 rings 6 5 7 11 12 14 15 rings 19 0 0 0 0 0 0 0 1 33