69123240 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 11 12 12 13 14 14 14 6 8 10 28 8 5 8 15 16 9 17 18 11 12 10 13 14 19 20 21 11 22 13 23 24 25 26 27 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 -0.9831 3.1573 -1.5692 -3.2708 -4.3169 0.3531 3.0222 -1.8653 -5.7266 2.4381 1.1037 0.937 2.2716 4.4491 -3.3378 -3.4475 -4.1429 -4.2235 -5.9425 -6.4592 -5.8624 0.6413 0.3573 2.7113 5.1062 4.6021 4.7571 2.5886 0.1554 -2.0271 -0.0176 -0.0328 -0.1445 0.2238 0.3613 0.0313 -0.174 -0.8762 -0.9449 1.4613 1.53 0.454 -0.9027 0.8772 -1.0534 0.702 0.74 -0.2558 -1.0298 -1.9053 2.375 2.502 0.0419 -0.0978 1.4903 -2.7825 1.0008 -0.0507 -1.2569 0.4853 -0.6208 0.5995 -0.2007 -0.0707 -0.0537 0.0707 0.4708 0.3281 -0.0717 -0.6298 1.1481 1.0698 -1.2092 -1.3117 0.5088 -0.8627 0.6153 0.6848 0.4273 -0.279 0.1431 -1.5632 -0.8058 0.1774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041EBCA800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.4717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16298933257092945885 11471102 20 18408041818705327720 12236239 1 17775289365294459881 12616999 72 18335141994634497654 12730499 353 18114471144499938987 13581323 91 16200432451008387641 13675066 3 12751237026156258835 14115302 16 17060057098575847165 14251717 144 18410573976609281714 14576447 43 18272929453070049158 14911166 2 18409738382754181716 14993402 34 18060423525097051676 15242433 33 18343019999689842927 15477762 27 18411982451257449434 16945 1 18410301328497103288 17834072 33 18341048609975045119 19422 9 18201160962176529315 200 152 18272088296995001913 20279233 1 17385729097022637795 20645477 70 18336264552709014019 21119208 17 18131071553860407325 21637258 2 16271933649803747852 22289505 5 18261103054641749669 22485316 2 18343579664077490287 23402539 116 16298383612531416818 23402655 69 18408882923789393685 23557571 272 17022897930457295029 2748010 2 17977682127687300448 3060560 45 18412266155543850158 4047638 21 16443066110142377408 4072396 5 18261381270502764384 42 15 11743843573192084745 465052 167 17917715738371158311 4990 188 17967249793452938379 522135 26 18412823586258372473 5281201 14 18113335284891010725 58051976 100 18271803583829299615 77779 3 18409448094583622865 8272917 22 18271250417843189215 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 270.51 9.53 1.32 0.87 10.84 0.18 -0.05 0.68 -1.89 -1.58 0.06 0.2 -0.03 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 551.719 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 47 38 48 77 84 11 86 25 75 13 39 16 81 52 80 74 73 65 87 78 45 85 4 69 70 82 41 55 67 14 72 58 20 57 43 29 21 31 61 83 17 33 89 46 44 76 30 5 68 10 40 22 8 71 12 27 66 50 2 49 53 19 15 51 59 7 60 24 54 79 32 63 88 23 6 35 62 64 9 36 34 3 26 37 56 18 28 42 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.23 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.14 2 -0.53 22 0.15 23 0.15 24 0.15 28 0.45 3 -0.57 4 0.06 6 0.08 7 -0.14 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 2 donor 1 3 acceptor 1 9 hydrophobe 6 6 7 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 3