9642859 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 41 42 43 44 45 46 16 8 8 8 7 7 7 7 6 6 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 1 4 4 5 5 5 6 7 8 8 8 9 9 9 10 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 2 3 6 10 17 46 7 11 12 11 19 20 25 26 10 11 13 14 17 27 28 15 29 16 30 16 31 32 33 34 19 21 22 35 23 24 23 36 24 37 38 39 40 41 42 43 44 45 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 7 -1 5 19 18 35 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 41 42 43 44 45 46 -4.4268 -4.5521 -5.5782 -2.9018 -1.2652 -3.4142 0.005 6.1851 -2.1891 -3.3454 -2.2903 -1.5457 -1.1617 -3.5527 -1.3376 -2.5222 -1.8069 2.2107 0.8104 4.8441 3.0314 2.6795 4.3571 4.0052 6.8914 6.8698 -0.7003 -2.4104 -0.246 -4.4666 -0.5528 -2.6325 -0.9379 -2.0476 0.4701 2.6636 2.0472 4.987 4.3491 7.976 6.6829 6.617 6.2242 7.2102 7.7526 -3.6755 -0.4042 -1.0018 -0.1277 2.7008 1.5613 0.897 1.2309 -0.5567 -0.6843 -1.4004 0.6646 2.984 -1.2571 -2.6923 -2.5709 -3.2815 3.434 0.5435 0.9328 -0.1864 0.2548 0.4747 -0.1126 0.1072 -0.062 -1.4476 3.5477 3.222 -0.7579 -3.2315 -3.0498 -4.2995 3.257 4.5009 0.9585 0.3118 0.6961 -0.3229 0.0479 -0.1519 0.9995 -0.6343 -2.2767 -0.9049 -1.8956 2.878 0.9298 2.2434 0.0954 -1.7716 0.2189 0.9757 -0.1426 -0.1076 -0.2539 0.0079 0.3437 0.1906 -0.9791 -0.4191 -1.4298 -1.1521 -1.2368 0.5818 0.8254 0.125 1.6599 -0.72 1.43 -0.95 -1.2726 0.8078 0.6038 0.8213 -1.2555 -0.202 -2.0099 -1.516 -1.8784 -1.2732 1.8772 2.6805 -1.5749 2.2897 -1.9788 -1.1445 -1.448 -2.165 1.1188 1.6959 0.3377 -1.2099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0093236B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16983478455308681016 105312 117 18045494214471354141 11370993 144 17060057085949473410 11524674 6 17203889643438867038 11796584 16 18197774398482636194 12236239 1 17894635829589006192 12553582 1 18261664978023711811 12597179 24 18047463432092872397 12633257 1 17846504767611079176 12714826 92 18411131429046989793 12788726 201 18187643574572291809 13257819 37 18118102703127599173 13402501 40 17775294850226523966 13583140 156 18129924699504472632 13690498 29 18334013878777997820 14114206 34 17895739798928644379 14117953 113 18413389817978577061 14251751 93 18335700490675067398 14420673 8 18059864952232951894 14617045 38 18201728336199973214 14910302 57 18058466343250406766 15042514 8 18341895246692333423 15230672 131 18052827940777236854 15439362 3 17328012179722337276 15484559 13 14670603205588016022 15537594 2 18407757041163095618 16110190 28 18201443639839099816 16988056 13 15234957505872683940 17492 89 17838051873005615167 1813 80 18190455163512311509 19141452 34 18131070484761768659 21403212 168 17845946152150370755 23559900 14 17845367907190660856 23598288 3 18041549226948643337 2838139 119 14261077524242225283 351380 3 18259703419568617602 397830 11 18058429025134029666 4015057 19 16844706725311072560 4409770 3 18336255748632563221 5080951 261 17488152998928227958 508706 21 18272934895131386350 5104073 3 17774161348037650570 5265222 85 18271253811257477110 59755656 215 18130792222373343830 602551 16 18273212019691145906 7495541 125 18202282524852491296 7970288 3 18263361558952644570 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.39 14.11 3.2 1.55 23.3 0.59 0.18 -5.52 1.77 -4.73 -1.75 -0.15 0.08 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1065.818 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 24 36 26 19 29 23 31 14 20 34 32 3 17 18 16 28 9 4 5 35 30 21 33 25 11 12 7 15 10 6 13 27 8 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.5 10 -0.01 11 0.41 12 0.37 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 18 0.09 19 0.3 2 -0.65 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.37 26 0.37 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 35 0.06 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.68 46 0.4 5 -0.38 6 -0.64 7 -0.49 8 -0.84 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 donor 1 7 acceptor 1 8 cation 5 1 6 9 10 11 rings 6 18 20 21 22 23 24 rings 6 9 10 13 14 15 16 rings 26 0 0 0 1 1 0 0 1 1