70538154 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 43 19 4 5 8 20 6 21 22 7 23 24 7 25 26 27 28 11 12 10 14 17 29 13 30 31 15 32 16 33 15 16 18 34 35 36 37 38 39 40 19 41 42 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 10 14 17 29 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 -5.6263 -3.7169 3.6311 4.6252 3.5623 5.4224 4.3809 2.2938 -2.7415 -1.5099 1.826 1.5279 -0.1733 -2.9667 0.5925 0.2944 -2.6707 -4.2713 -4.4799 4.0693 5.2735 4.1273 2.5449 4.0318 5.8916 6.2088 4.8307 3.7449 -3.6126 -1.4564 -1.6725 2.4109 1.8712 -2.9544 -2.1341 0.2411 -0.2915 -1.9263 -2.4157 -3.6372 -4.2735 -5.121 -5.7602 2.2952 2.5838 0.0552 0.1075 1.494 1.3833 2.3474 -0.5278 -1.6789 -2.1835 -1.6866 0.0935 -1.6032 -0.1619 -2.2244 -0.4442 -2.0741 0.3734 1.8513 -0.5746 -0.7751 0.158 1.8808 1.5192 1.7475 1.2142 3.2129 2.713 -2.1949 -3.2779 -1.9927 -2.1825 0.9999 0.0683 0.3966 -3.1288 0.0495 -1.4822 -3.1335 -1.9257 0.2237 -0.1639 3.2562 0.5903 -0.6028 0.5843 -0.5896 1.1371 -0.3648 0.1752 0.1856 -0.1522 -0.943 0.8052 -0.8008 -0.5482 -0.3412 0.4383 -1.1678 1.3261 0.257 0.0115 1.3709 -0.6083 -1.5648 1.2546 2.1288 -1.2831 0.3803 0.67 -0.6395 -0.5792 -0.8613 -2.0127 1.5752 -1.2916 -1.4146 0.1041 0.9277 -1.9385 1.868 1.4354 1.8181 1.3417 -0.1783 0.4457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043453AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.8074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.762 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17749382616465524394 10498660 4 17988923379196427441 10646746 165 18411982489996512214 11089746 13 18343008991662107638 11552529 35 17315639766338252866 12107183 9 18265041436847377178 12390115 104 18338528520291097340 12507560 40 18408893931659198203 12596602 18 17167859794416659449 12892183 10 17967537839935678235 12930653 34 18261117400075507611 13103583 49 13551479103633521029 13878862 14 17972855004952647341 14123255 352 18411699872595599493 14123255 52 18412260623272538151 14178342 30 17822017540144764571 1420 369 7853572430668339841 14251751 18 9367345929254985009 14251764 38 18266459986882516653 14251764 75 18127418843812454785 14576447 43 9439394761870872018 14739800 52 18126541609330833992 14790565 3 18189059853471844716 14848178 5 8862941662840519201 15163728 17 17917722266404754999 15188451 53 15502958397639921353 15209294 21 18334853943751652942 15239154 128 18268709579551789086 17834072 32 18342176661275627913 18186145 218 17488468653666253138 18915474 69 9943518631013050279 193927 3 11674871169842206322 20388580 30 9871453336183397219 20621476 21 12469180326122099072 20626108 58 10231761067791742462 20645477 56 18059303161693704207 20739085 24 17676767574706900918 20832881 197 18337676300808446786 21033648 29 18201151156666102632 21279426 13 18342464716658980174 21401589 2 18409737231903400513 21713013 43 11959436861375800265 21728266 224 10807667640359448924 23379529 103 9727334871079500261 23559900 14 17987795190404994182 270888 7 18341895147971525617 27216 239 18409448128790698859 2838139 119 18201430376790380401 316301 35 8573621697222092480 3472631 163 18201718397909225725 4028521 119 18060421347617295426 4259306 186 8790591603458069129 5104073 3 18113610218764496058 633830 44 18410569622071710566 636775 72 17980477090762737904 76465 3 9295288343738406734 7808743 9 18412822503905612449 7970288 3 8574414418998344057 90127 26 18339087102611139546 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.27 11.66 3 1.08 0.25 0.88 -0.07 10.66 -1.05 2.76 -0.31 -0.07 -0.25 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 776.966 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 43 125 48 118 129 109 102 153 168 170 151 45 135 73 6 113 104 40 94 161 157 138 154 67 33 158 101 156 59 70 146 53 131 32 124 81 159 122 132 74 69 117 54 76 123 130 179 110 24 140 128 143 20 105 145 96 9 52 71 111 29 66 160 177 30 163 114 41 149 19 27 106 51 28 142 93 5 134 176 50 68 152 100 8 15 91 108 39 119 65 79 167 4 178 112 83 55 78 14 89 150 37 92 120 171 10 21 88 82 97 62 22 26 87 147 121 46 49 144 173 99 77 75 155 12 47 165 61 18 57 136 58 141 17 107 2 175 38 35 44 127 164 56 3 148 103 162 90 36 116 31 64 16 84 80 169 72 13 139 133 25 42 63 85 174 34 7 60 23 86 166 137 95 115 98 126 172 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.14 11 -0.15 12 -0.15 13 -0.14 15 -0.15 16 -0.15 18 0.06 19 0.66 2 -0.57 3 0.14 32 0.15 33 0.15 36 0.15 37 0.15 43 0.5 8 -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 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 19 anion 4 9 10 14 18 hydrophobe 5 3 4 5 6 7 rings 6 8 11 12 13 15 16 rings 19 1 0 1 0 0 0 0 1 1