58918880 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 15 9 9 8 8 8 8 7 7 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 2 3 4 5 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 6 11 11 11 21 22 20 16 35 36 20 25 41 11 14 17 13 15 18 16 26 27 15 19 28 20 29 18 30 31 32 33 34 23 37 38 24 39 40 42 43 44 45 46 47 48 49 50 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 8 13 20 29 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 41 42 43 44 45 46 47 48 49 50 -3.0525 -2.7252 -2.3372 -4.2738 -2.1722 -3.4674 4.7172 5.7751 3.726 -0.577 -2.0379 2.1434 3.6165 0.3315 1.6917 4.361 -0.1253 1.235 -0.1286 4.3061 -5.3574 -1.8273 -6.3587 -1.0116 3.5485 3.7325 4.0598 2.3983 3.9296 -0.8068 1.575 -0.4002 -0.9771 0.6612 6.2461 5.8607 -5.8273 -4.987 -2.7355 -1.233 3.372 -5.8909 -6.7241 -7.2113 -0.1001 -1.5771 -0.7321 4.389 3.4777 2.6217 -0.06 -1.9328 0.0365 0.6515 1.1989 -1.009 0.3062 -0.4888 1.9036 -0.9743 -0.7799 -1.3424 -1.5412 -0.9746 -1.1588 -0.2208 -1.1581 -1.3421 -0.7796 0.6699 -0.139 2.2104 0.754 3.2723 2.898 -2.2052 -2.0857 -1.1676 0.2913 -1.1778 -1.4851 0.2663 -1.4306 -1.0342 0.3805 -1.0997 -0.6342 -0.9021 2.66 1.7994 2.1147 1.2663 1.5313 0.1744 2.8382 3.7032 4.0739 2.8765 3.8805 2.6774 -0.8902 0.5843 1.4144 -0.1003 -1.4062 -1.9781 1.455 -1.1481 0.0971 0.13 0.3714 -0.3669 -0.6365 1.1885 0.94 -0.8831 -1.1768 -1.4253 2.5959 0.3542 0.355 -0.4762 1.0561 -1.1825 1.1281 -1.504 0.209 1.7659 -1.7508 -2.0207 -2.4475 2.7698 2.8307 3.3119 -1.3972 -1.9596 -0.5002 1.0457 -0.0642 0.3422 -0.8308 1.9034 0.3769 1.4208 -1.607 -2.0152 -0.4931 1.8265 0.656 1.664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 038307E000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 34.3981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18187650206534273414 106641 1 15068635919414876094 11595378 159 17385714760342916036 12166972 35 17704069586886162218 12467345 10 17703799080781594369 12596602 18 14634871950669697940 12670546 177 17846775221923559982 13402501 40 18409166623723142164 13533116 47 17677046850365178330 13583140 156 18410295826470521322 14787075 74 17530969115801182859 15048467 5 17846503595754946155 15840311 113 17988097578278946649 17349148 13 15864068784271367539 1813 80 13398628393958059626 18186145 218 18131635586789444790 19930381 70 17843389928574680808 21033648 29 17749379364964031525 221357 26 18340773641836981732 23227448 37 18198617920667562046 23402539 116 18408886226819983935 23557571 272 18188224176904791019 23559900 14 17894920620396890838 3004659 81 16988565676102252878 3493558 16 18059311889267859929 3524813 1 18411132533354777052 392239 28 18040437685507790265 465052 167 13190345659935041666 469060 322 16588600699364079149 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 470.35 11.37 2.53 1.79 2.56 2.56 -0.44 2.26 -0.7 -0.98 0.32 0.13 -0.21 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 941.089 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 165 93 190 140 35 202 136 47 70 195 49 158 141 184 122 83 170 128 59 106 212 119 194 105 71 177 186 139 28 115 126 169 162 98 19 130 114 51 134 85 205 37 163 124 65 143 151 56 24 68 211 159 188 60 121 72 203 200 138 92 26 208 157 20 129 161 76 131 120 61 96 168 146 90 172 89 43 13 160 155 48 88 183 39 112 197 193 133 147 97 164 44 29 103 135 107 66 148 113 179 17 201 87 2 142 149 204 111 101 12 116 192 40 125 38 117 3 189 110 206 198 100 180 132 174 196 16 166 73 57 144 209 77 91 94 14 67 207 84 178 64 34 10 45 63 99 6 123 175 58 79 118 11 50 74 199 33 191 176 23 22 210 127 150 95 86 154 9 31 55 182 15 181 42 4 78 102 108 32 104 173 185 53 187 30 153 80 41 81 82 5 109 7 137 69 152 25 145 54 18 52 21 27 46 75 167 8 36 171 156 62 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 1.24 10 -0.14 11 0.82 12 -0.14 13 0.14 14 -0.14 15 -0.15 16 0.33 17 -0.15 18 -0.15 19 0.14 2 -0.34 20 0.57 21 0.28 22 0.28 25 0.3 28 0.15 3 -0.34 30 0.15 31 0.15 35 0.36 36 0.36 4 -0.55 41 0.37 5 -0.55 6 -0.7 7 -0.57 8 -0.99 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 6 10 12 14 15 17 18 rings 25 1 1 0 0 0 0 0 1 2