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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -4.5347 3.2489 3.9288 5.4353 1.9856 -5.3498 -4.1464 1.7818 0.6926 -0.7025 2.6272 -1.3313 -1.3616 3.0932 -3.2785 -2.6193 -2.6496 3.1186 -5.8917 -4.8758 2.7833 3.7661 3.4309 3.9223 4.278 -4.4818 -5.7317 3.4562 -4.0194 3.9977 2.1475 -3.1573 -3.3065 3.2306 1.3804 -2.7893 1.9219 1.4661 0.7883 0.8208 1.7131 -0.8317 -0.8809 -3.0836 -3.1579 -6.1917 -6.8041 3.0246 -3.9974 -5.3128 2.405 3.5523 4.4251 -6.399 -6.2776 -4.8566 4.0976 -4.2789 5.0143 1.6899 -2.7715 -3.0499 3.652 0.3616 -2.1179 1.3243 -1.9014 -3.0787 -4.1179 1.4283 -2.6796 0.7949 1.8815 -2.9648 -4.0304 -3.4647 -1.546 -3.4048 -2.9996 -3.4564 -2.415 -2.88 -2.4747 -0.6037 -0.1649 -1.2631 -1.3451 0.5396 -0.2016 0.7407 1.5231 1.8122 0.6925 2.674 2.6901 3.5884 2.8348 3.7046 2.8807 4.6637 3.91 3.8088 4.8244 -2.063 -4.5135 -4.8443 -3.3785 -3.7707 -3.0379 -2.8798 -2.112 0.3145 -0.6146 -0.7175 -0.8192 -2.0079 -2.0711 -0.0449 1.628 -0.1605 1.5836 0.526 -3.3982 2.6483 3.4868 2.1451 4.413 2.9178 5.3759 4.0358 4.5911 5.6614 0.271 2.4104 0.5117 0.4747 -0.8731 0.2395 -1.488 0.5334 0.6995 0.5857 -1.337 -0.6578 1.7238 1.1141 0.3743 -0.7636 1.6181 -0.4336 -0.6941 -0.9587 -2.7084 -0.9016 -3.1765 -2.2731 0.0396 -0.1802 1.6485 0.5215 0.7869 1.425 0.0665 0.3858 -1.8403 1.8736 0.5149 -0.9511 1.4185 1.0724 1.6817 -0.0274 -1.5557 -1.5508 2.6977 -1.7453 2.5073 -1.6337 -0.2832 0.6416 -1.4435 -1.6339 -3.4237 -4.2443 -2.6491 1.8176 1.9775 2.2868 2.7844 1.8376 1.7951 -0.6362 1.1129 -2.8939 2.577 0.1609 -1.286 1.7676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0391510600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 136.9795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.032 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18409720755907848722 10842077 115 17534315896020908653 11331351 85 17976529521469239562 13561361 72 18193832875949416945 14040221 10 18193245660073631280 144659 178 17762330315159581656 14739800 52 18336820991566127563 15320291 9 18050852117696249277 15406563 42 18120377815438333996 15975801 100 17749102262755087052 16112460 7 18269848523253523065 20764821 26 18193839241195983633 238918 7 17911519010568809764 325973 47 17978222764758234865 376196 1 17769098191950611178 437795 96 17908420599628395961 463206 1 17545603353289416601 50080093 196 17982715661263573301 508180 173 18267321841238335218 86090 222 18336271227515609505 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 723.02 12.65 8.18 2.27 9.62 2.24 1 5.81 0.56 -3.22 -3.9 -1.89 -0.19 2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1559.792 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 394.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 193 88 142 69 221 79 125 111 264 129 202 157 177 112 237 152 230 102 137 128 58 216 203 53 224 68 198 166 82 110 158 195 220 196 197 99 138 98 200 246 130 135 199 180 236 163 181 219 121 194 208 21 55 105 73 26 24 83 47 228 188 245 178 139 132 184 240 91 87 229 95 259 260 168 252 262 134 254 93 172 33 225 161 10 108 212 124 62 167 211 251 119 36 239 244 249 148 80 213 89 25 160 43 101 215 96 258 156 248 92 19 27 117 12 207 231 187 175 191 107 123 90 250 162 136 40 22 209 81 232 164 4 65 173 204 235 227 51 182 145 71 64 131 192 183 100 186 85 242 154 257 153 32 247 63 57 263 113 190 210 253 222 2 44 218 28 255 52 13 46 155 201 37 169 147 34 45 84 104 234 189 3 214 171 233 54 176 16 122 241 20 205 261 86 141 35 256 116 78 29 48 94 15 143 39 67 179 165 75 61 150 72 223 226 126 115 18 41 185 50 38 74 174 151 146 243 14 7 118 206 5 6 23 140 17 59 133 170 60 66 76 114 56 42 103 149 70 159 97 120 31 77 9 217 144 30 127 109 11 238 8 106 49 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.36 10 -0.14 11 0.1 12 -0.15 13 -0.15 14 0.66 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.65 20 0.28 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.4 26 0.41 27 0.37 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.16 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 5 -0.87 51 0.15 52 0.15 53 0.15 57 0.5 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.43 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 7 acceptor 3 2 3 14 anion 6 10 12 13 15 16 17 rings 6 11 18 21 22 23 24 rings 6 28 30 31 34 35 37 rings 6 7 26 29 32 33 36 rings 37 1 1 0 0 0 0 0 1 1