68758 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 16 8 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 1 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 16 16 17 15 16 11 15 14 26 14 15 17 7 8 14 18 9 10 19 20 21 12 22 13 23 12 13 24 25 17 27 28 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 6 7 8 14 18 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 28 4.7868 2.2585 -4.9767 -2.8618 2.6557 -3.262 -1.803 -4.1623 -1.0316 -1.2096 0.9268 0.3332 0.1553 -3.6495 3.125 4.976 3.7392 -3.5261 -3.8917 -4.0745 -5.2171 -1.4777 -1.7933 0.9278 0.6108 -5.2046 5.9493 3.5709 0.4564 1.2962 -1.38 -1.9883 -0.9359 0.3121 0.5719 1.2552 0.9395 0.4476 1.0585 1.1829 0.6908 -1.1326 0.2276 -1.2149 -1.7871 0.4451 2.3019 1.061 1.1344 1.0414 0.1636 1.47 0.5933 -2.3074 -1.6836 -2.8305 -0.2671 -0.2535 0.1924 -0.3492 0.1827 0.3679 0.2035 -0.4562 1.306 -1.0528 -0.104 1.1522 -1.2066 0.0327 -0.0954 0.0679 0.2796 1.4261 -0.2784 -1.531 -0.1862 2.2917 -1.9243 2.0153 -2.1884 -0.0316 0.0933 0.5101 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010C9600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.1537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16988839458454718210 10465860 250 17989487415998282945 106641 1 15840981290745704659 11046707 91 18411418414524373403 11769659 78 18411135857157816905 11796584 16 18413108342611540719 11806522 49 18408887343468905856 12236239 1 18201725037907527068 124424 183 17989201538933392213 12633257 1 17345489252591115555 12670546 177 14707218763394378643 13167823 11 18408886243450862798 13288520 33 18409451388396245103 13583140 156 18130774694327069377 13675066 3 17703785899415822388 13760787 19 18411423916250996132 14252887 29 17346888836292698052 14911166 2 15285357348993214845 15196674 1 18409166597641861594 15209294 21 12895081708153459179 15375462 189 18131343133659586454 15848702 151 18040715891581800373 16945 1 16128382601044816973 17834072 33 18408890663426060116 18186145 218 14779555607494547692 19141452 34 18334013865634217261 193927 3 18338812168421487578 19784866 240 18409737227086206262 200 152 18410012135010429024 20281475 54 18335985289967138116 20374829 77 17967809410374490418 20645477 70 18261393317495730006 21250096 35 18343863311980481888 221490 88 18191311674242894874 22485316 2 18335420149506477860 22646028 28 18341613690074035058 22854114 59 13470683733196120608 23402539 116 16515399643144657860 23559900 14 18341324565523641968 26918003 58 18272083860267346296 2871803 45 17894908521093976026 3004659 81 18261110738818042802 3268164 11 16153700999135570830 33382 64 18336272331226908531 4072396 5 17203613649251693677 4214541 1 18408885109811884661 465052 167 18059299871801275791 4921388 177 16660655093360974523 4990 188 17022620887965974041 5104073 3 18413389834467272056 559249 180 18336261241615984139 633830 44 16515407369463983525 76465 3 17916295207981678287 83771 10 18334575741661276108 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 331.11 10.31 1.73 1 2.75 0.72 -0.05 4.26 0.27 -0.35 -0.07 -0.21 -0.29 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 695.771 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 188.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 77 44 4 78 58 9 46 60 32 59 80 79 21 55 39 69 14 74 65 11 30 53 26 41 70 40 24 43 47 51 56 33 62 34 13 63 38 54 12 81 71 25 61 76 23 67 17 1 27 18 28 37 48 75 73 49 3 19 36 35 68 20 57 5 72 42 66 45 52 8 64 29 50 15 22 7 6 10 31 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.08 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.66 15 0.44 16 -0.11 17 0.08 2 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.5 27 0.15 28 0.15 3 -0.65 4 -0.57 5 -0.57 6 0.2 7 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 14 anion 5 1 5 15 16 17 rings 6 7 9 10 11 12 13 rings 17 1 0 1 0 0 0 0 1 1