59925412 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 22 22 23 24 24 24 25 27 27 27 28 28 28 29 29 30 30 31 32 32 33 34 34 35 35 36 36 37 37 38 12 48 13 49 16 50 20 21 23 58 26 31 65 14 27 28 26 60 61 12 13 14 39 20 21 15 40 16 41 17 18 42 19 43 22 24 44 20 23 21 26 45 25 29 25 30 46 47 31 51 52 53 54 55 56 32 57 34 35 33 33 59 62 36 63 37 64 38 66 38 67 68 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 11 12 13 14 39 3 1 12 1 11 20 21 1 1 13 2 15 11 40 2 1 14 9 11 16 41 1 1 15 13 17 18 42 3 1 16 3 14 19 43 3 1 17 15 22 24 44 3 1 19 16 21 26 45 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 1.2883 -0.5868 3.2482 1.1644 3.5584 -1.2416 5.6281 -3.5387 2.4063 6.4963 1.459 1.6838 -0.0581 2.1713 -0.8921 3.4981 -2.3969 -0.6544 4.1184 0.7789 3.1602 -3.2856 -1.567 -2.9083 -2.9076 5.4726 3.5855 2.562 -4.531 -2.5657 -3.7972 -5.3992 -5.0323 -1.3601 -3.4527 -1.0416 -3.1343 -1.9288 1.8844 -0.1627 1.4887 -0.465 4.234 -2.5026 4.2625 -2.5142 -3.9996 1.4164 -0.0669 2.9202 4.5483 3.5008 3.6545 1.6635 3.4239 2.6755 -4.8315 -0.3501 -6.3591 6.3413 7.4571 -5.7218 -0.6684 -4.394 -4.2813 -0.1065 -3.8248 -1.6815 -2.4629 -0.6141 0.6071 -1.7974 -2.7589 -3.3625 -1.3834 -4.3239 2.1888 -0.1195 -0.0529 -1.3835 0.2516 1.1548 0.1516 0.7869 0.4838 -1.1846 -0.4898 -1.4798 -1.6466 -0.7385 -2.1555 1.3041 -1.9922 -0.7235 1.8561 3.4949 -0.592 2.7555 -3.0714 -1.6723 -2.9109 3.2445 3.617 4.5951 4.9675 5.4566 -0.2199 1.2683 1.5585 0.8819 1.596 1.081 -0.4465 0.9154 1.2279 -3.296 -0.476 1.4529 1.9233 0.9037 2.5914 3.7591 3.5635 4.2717 0.3746 -3.3174 -1.5465 0.427 -0.2034 -3.7451 2.6033 3.2479 -4.9177 4.9775 5.6383 6.5085 -1.1839 -2.3419 1.6863 2.0085 0.2892 1.3444 1.3465 0.4903 -1.4289 -0.369 -1.0963 -0.3328 -1.337 -0.4105 -0.0352 0.2861 -0.2209 0.6071 -0.2773 0.8893 -0.0607 -0.3741 0.7576 0.9775 0.1528 0.3218 -2.2231 -0.7949 -1.0124 0.8249 0.0072 -1.1365 -0.6262 1.3281 0.1797 1.1859 0.0375 0.5407 -2.0949 -1.7353 0.3451 0.6511 0.278 -1.1381 -1.3599 1.9265 1.0808 -0.698 -3.1518 2.037 -1.7095 -2.7515 -3.0369 -0.227 -0.1236 -1.56 -1.41 1.7256 -1.6281 -1.2098 -0.0539 -0.729 1.8657 -0.2191 0.2871 1.5846 -0.4652 0.4314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039263A400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 128.782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 96.556 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17181388417592949404 10937287 8 17835522613972146233 10940486 97 18121794841482225198 1100329 8 18411141299393694657 11513181 2 17193187869343505053 11763715 3 18193579953935941119 12107183 9 17759515569946620314 12107698 1 18411414033863505326 12166972 35 18041276685730404759 12403260 363 18407758153321663486 12788726 201 18410302431813042445 13140716 1 18264219165062534850 13642711 20 17764019573105393541 140371 6 18409449184814408278 14068700 675 18335695083147718158 14705955 166 18195778904746560944 14790565 3 17617944629927801216 15420108 30 17831291710033741625 15968369 26 17544171123857285249 17349148 13 18261953045691215390 18681886 176 18269265940830829746 20775438 99 16755476130296739119 21033648 29 17703493434034598202 2132832 1 18335699463872429140 23558518 356 18337397024226679095 23559900 14 18336539516615615170 24771750 20 17470168524225913461 3298306 158 16899903588380141005 3388396 114 18122351434668595612 3493558 16 18409732845987761252 4015057 19 18193826279507255007 550186 7 18129948870841781015 6523845 18 17335941917985401113 6700243 42 17772502154773182391 9981440 41 17833840369962020825 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 725.11 10.46 6.39 1.53 7.58 7.79 -0.27 -4.94 -1.04 -8 1.6 0.64 0.11 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1601.693 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 70 142 174 38 56 99 165 47 137 20 49 130 37 169 85 11 78 150 134 95 133 121 29 40 115 103 23 25 93 74 79 58 125 120 117 43 107 153 109 9 76 42 26 139 7 113 129 166 41 108 138 39 33 65 171 116 59 156 52 62 149 17 89 100 87 112 97 92 12 161 110 6 101 83 5 105 36 35 64 151 128 146 127 141 155 3 21 77 114 32 75 63 69 102 8 157 45 118 84 61 170 152 14 19 164 104 122 15 10 148 158 48 106 132 68 46 98 124 173 86 31 80 144 154 90 66 16 168 143 119 51 175 88 60 72 57 163 147 71 34 22 82 81 55 30 140 24 162 131 135 96 54 2 27 94 167 53 18 172 4 91 28 145 44 50 111 73 136 13 123 67 126 160 159 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.68 10 -0.8 12 0.4 13 0.28 14 0.27 15 0.14 16 0.28 17 0.14 18 -0.12 19 0.12 2 -0.68 20 0.49 21 0.45 22 -0.14 23 0.05 24 0.14 25 0.03 26 0.57 27 0.27 28 0.27 29 -0.15 3 -0.68 30 -0.14 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 48 0.4 49 0.4 5 -0.57 50 0.4 57 0.15 58 0.45 59 0.15 6 -0.53 60 0.37 61 0.37 62 0.15 63 0.15 64 0.15 65 0.45 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.53 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 19 1 1 acceptor 1 1 donor 1 10 donor 1 19 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 15 18 20 rings 6 11 12 14 16 19 21 rings 6 15 17 18 22 23 25 rings 6 22 25 29 31 32 33 rings 6 30 34 35 36 37 38 rings 38 8 3 5 0 0 0 0 1 175