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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 69 3.1055 -3.6578 -1.4534 3.3762 3.063 0.7748 -2.7308 -4.7656 1.6758 -0.2381 -2.7838 -0.6451 0.5402 -1.7013 1.3803 0.7842 0.4162 -0.553 4.2937 1.7661 0.5736 -0.8121 -0.5979 1.5415 0.9456 -4.3485 4.5994 4.9243 -1.1158 -0.9016 5.5357 5.8606 -1.1606 6.1665 -5.596 -3.6451 -6.1399 -4.1892 -5.4367 7.1676 -6.0185 -1.2022 0.2103 0.9002 -1.2819 -2.1245 -3.251 2.2181 0.1167 -0.8673 -0.3484 1.8315 0.7744 4.1141 4.7028 -1.3343 -0.9246 5.7658 6.3457 -6.1576 -2.6712 -7.1126 -3.6321 8.1693 6.9379 7.1718 -6.621 -5.2325 -6.6532 -0.7318 0.3559 -7.1562 -1.1976 -1.6599 -1.9352 0.9162 -0.4672 0.2016 -1.7317 -0.485 -0.8552 -0.2692 0.1872 0.8546 0.177 -1.254 -3.139 0.517 2.1913 0.8453 -3.8879 -3.7472 2.855 2.1834 1.6907 1.5025 0.5193 -5.245 -5.1044 2.4902 1.5069 -5.8532 2.4924 1.545 2.8883 2.597 3.9402 3.7947 3.5485 4.9195 -1.4521 0.5662 -1.0328 0.9943 0.6441 -1.2563 2.7364 0.3383 -3.4545 -3.2258 3.896 2.7011 1.5155 -0.2338 -5.8254 -5.5819 3.2522 1.4979 0.6188 3.0226 2.4717 4.8687 3.2204 4.485 3.7704 5.5613 5.5266 4.5469 -1.0655 1.2107 -0.4189 -2.4103 0.0462 2.1253 2.1754 1.6566 -1.0704 0.0069 0.0143 -1.125 -1.9032 -0.7214 0.1701 1.2401 1.1636 -0.1035 -0.6805 0.3168 2.4532 1.0444 -1.358 1.5223 2.5883 0.28 -1.6192 0.5638 0.938 -1.4645 -1.3137 0.8691 -0.3165 -0.0696 -0.327 0.1503 -1.0638 -0.5865 -1.1935 0.2572 -1.9813 -1.8556 -2.5331 -2.6023 -0.1214 -1.6237 -0.4785 -0.5069 3.2993 2.0368 -2.2766 1.6305 3.5276 -2.5913 1.3142 1.8296 -2.4397 -2.0536 1.8416 -0.2453 0.6125 -1.5321 -0.6796 -0.0373 -0.2624 1.3298 -1.331 -2.4431 -2.7926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367D9C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 128.2464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18339940228765373983 10673678 19 18265050241387648885 10675989 125 18126853681417514932 10721379 63 17763190141948094759 11720765 8 17399793796668084919 11991303 11 18339646753491399365 12422481 6 13118003288127995296 13617811 41 16753533314476647716 13690498 29 17767697418357672806 14068700 675 11455892459956289844 14415360 78 18272940436008840249 15200665 1 18193273220568058683 15775530 1 17770213078917410970 15975801 100 18336825385892138827 19319366 153 18198613342090045565 21033648 29 18409174298370796989 21987440 362 18187928309460653317 23559900 14 17615686238177560371 3388396 114 16891191036318675428 3418910 222 17399520516642806828 376196 1 18115033978721521011 4066623 53 17695334168387397175 44802255 64 18337962276235260828 5219985 13 18408604738557256501 6371380 46 18266188236392162478 6700243 42 17477527482029590884 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 799.9 13.31 8.2 2.13 3.64 14.41 -0.5 -24.39 4.04 -8.06 2.24 0 -0.45 2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1719.62 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 443.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 247 161 22 294 170 3 213 233 281 21 267 275 141 175 263 290 330 297 146 144 31 321 51 231 39 171 205 325 337 307 220 107 93 58 258 164 322 245 339 29 204 56 272 195 308 255 163 260 241 174 128 157 229 135 91 134 271 95 250 202 189 54 240 190 99 138 235 165 242 84 26 193 67 234 279 284 336 124 198 228 219 7 123 269 232 278 312 75 230 178 285 310 52 293 208 196 80 112 289 194 89 277 288 248 137 332 122 35 199 266 185 320 110 295 9 273 76 249 342 81 33 286 326 223 343 71 303 37 239 256 166 222 264 334 94 167 344 214 121 155 302 329 315 90 338 50 318 36 131 172 282 136 25 59 201 314 274 261 212 217 47 173 319 238 182 162 221 153 149 46 186 225 111 74 276 253 158 130 176 191 92 12 291 301 331 328 70 143 69 333 2 60 127 268 262 57 211 5 254 116 147 252 298 104 309 323 317 224 236 335 270 85 119 340 30 179 108 251 280 159 101 6 145 139 237 160 313 117 227 300 49 118 306 28 97 292 341 142 200 246 180 64 151 72 305 4 61 133 23 206 19 148 150 8 120 113 283 53 259 215 20 287 103 311 209 188 63 192 203 79 73 324 87 156 41 177 183 15 327 62 140 296 96 197 216 17 77 154 42 126 27 125 210 106 66 181 207 299 14 184 32 82 243 43 83 55 109 68 44 257 265 38 78 115 244 45 24 40 16 34 168 316 218 105 86 88 100 152 10 129 169 226 98 18 187 65 304 102 114 13 132 11 48 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 58 1 1.45 10 -0.48 11 -0.91 12 0.3 13 0.36 14 0.36 15 0.2 16 0.09 17 0.54 18 0.12 19 -0.01 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.14 4 -0.65 40 0.14 41 0.14 47 0.42 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.65 8 -0.65 9 -0.69 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 15 16 20 21 24 25 rings 6 18 22 23 29 30 33 rings 6 19 27 28 31 32 34 rings 6 26 35 36 37 38 39 rings 7 9 10 12 13 15 16 17 rings 41 1 0 1 0 0 0 0 1 1