53585172 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 16 8 8 7 7 6 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 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 20 24 10 17 6 10 27 8 17 30 8 11 9 10 25 26 12 13 14 15 28 16 29 18 31 19 32 16 33 34 20 21 35 21 36 22 37 23 38 24 39 40 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 2.4415 -2.6554 4.3961 -0.6047 2.1345 0.2596 -2.5206 1.6004 -3.638 -1.9571 -0.2501 2.4315 -4.956 -3.3648 0.581 1.9218 3.4551 -6.001 -4.4094 3.7239 -5.7277 4.9084 4.7611 3.4697 -2.8633 -1.7365 -0.1865 -1.2723 3.4765 1.4964 -5.1824 -2.3417 0.1855 2.5673 -7.0273 -4.1967 -6.5411 5.8401 5.5614 3.081 -2.5289 1.9334 0.6515 0.8327 0.3421 1.878 -0.4405 1.6303 -0.9033 0.9246 3.1721 2.6766 -0.5837 -1.6559 4.2185 3.9707 -0.0611 -1.0168 -2.089 -1.507 -1.7695 -2.196 -3.581 -3.8979 -0.3591 -1.2072 -0.0884 3.4518 2.5745 -0.3936 0.0035 -1.9095 5.2267 4.7863 -0.7676 -2.6747 -2.1066 -1.7361 -4.308 -4.8679 0.4648 0.8957 -0.5768 0.5836 -0.0156 0.18 1.2895 -0.114 0.4167 0.9029 0.0739 -0.5143 0.7426 -0.7253 -0.3264 -0.6205 -0.2442 -0.0738 -1.5416 -0.0288 -1.2158 -0.171 0.129 0.4893 2.3297 1.3141 0.6423 0.2815 -0.7669 0.2662 1.6287 -0.9906 -0.4098 -0.9336 0.1796 -2.4312 -1.8516 -0.4753 0.0831 0.7657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0331A51400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.5478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17916007131682932431 11069576 57 18336831986892681372 11103572 155 18051129492071858823 11135609 149 18266150938352331613 11552529 35 17984140358145850640 11719270 70 18121776394677361832 11720765 8 18269255976744216317 12107183 9 18270411482166221945 12293681 25 18120621731158253804 12553582 1 18263380147781052338 13004483 165 18339637820049257035 13533116 47 18340205323390691999 13631057 29 18267590113959805442 13690498 29 17978249166349796462 138480 1 18409172125359320962 13911987 19 17899439720650994996 13955234 65 18125162881663406041 14114206 34 17314803892634693968 14117953 113 18128256675756238775 14429380 30 18263366902245252202 1454969 45 18410012178751509616 14681490 219 18334574611874010571 14767858 380 18261976106377755126 14844126 61 17613721419040351610 14910700 183 18195510718689327184 15250474 111 17985825059131451879 15352361 1 18337676304327545058 15420108 30 17477776676280849169 16989713 51 18052258393801684214 17138139 8 17053858223964961487 17818456 19 17988376866742731513 19315092 285 17917986187855415338 19319366 153 17766556137850988597 20028762 73 18199470038459134204 20511986 3 17774152556461056597 20645477 70 18116433837433385649 20775530 9 18336268916722561986 21049683 118 14760176582781942075 21133410 171 17320376204516896339 21478907 32 18337391513525175512 23559900 14 18192712460821001385 3004659 81 17916877931837695949 314194 84 18410583910847278786 3421961 26 18411138060618685632 3459 83 18340761556215975965 3882209 13 17465910814885892474 444735 79 11022669558891684117 46194498 28 17530964747597916957 463206 1 18335708255628441827 5309563 4 18338517439402450918 563151 97 18194418902662483985 56633871 153 18052832346695478347 59682541 52 18264755718922616895 613672 6 18333452036694160818 70251023 43 18408884075057089009 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.06 12.47 5.65 1.04 10.62 3.02 0.07 -14.22 2.1 -6.9 0.66 1.17 -0.26 -2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1015.839 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 108 51 113 14 69 88 124 103 23 64 82 42 83 138 11 105 110 73 128 12 112 61 106 104 131 91 19 86 130 35 101 109 121 98 102 84 116 49 9 97 94 74 126 81 68 13 27 141 60 125 85 41 118 114 93 59 71 111 144 139 80 90 44 119 95 7 89 17 47 75 120 31 78 43 122 2 57 135 53 140 117 87 129 36 48 143 55 107 39 100 54 22 67 52 136 115 63 50 34 56 79 32 46 65 45 132 24 77 142 38 58 96 70 21 18 134 29 10 76 30 133 25 26 62 4 72 137 33 127 28 37 20 92 3 99 6 8 123 66 40 16 15 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.57 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.71 18 -0.15 19 -0.15 2 -0.57 20 -0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.55 6 0.12 7 0.2 8 0.12 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 20 22 23 24 rings 6 6 8 11 12 15 16 rings 6 9 13 14 18 19 21 rings 24 0 0 0 0 0 0 0 1 6