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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 23 3 21 25 26 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 -2.8175 -3.0207 -2.6778 4.4474 -3.9851 5.0937 1.1539 -3.9167 5.8866 3.949 2.7719 3.5509 1.4825 2.2317 4.7275 6.2365 4.4211 -0.1095 7.4583 5.8998 -1.2882 7.1366 -2.6338 4.8458 -3.8313 -2.7309 -2.7415 -3.9518 -2.7324 -2.8178 -4.0155 6.3151 -2.8208 -2.9064 -4.1533 -2.9079 -5.4206 -3.0165 -5.5511 -3.1468 -4.4142 3.3944 4.2949 2.9823 2.4956 2.3448 0.6907 1.9744 1.5867 3.9453 4.4188 6.0307 6.5536 -0.1379 -0.1741 7.8023 8.2825 5.6199 6.136 -1.2231 -1.2286 7.9906 6.9595 3.9605 5.2185 -4.7757 -3.7818 -1.8111 -2.8189 -3.9814 -4.8754 6.6902 -2.6685 -2.8185 5.4844 7.0884 6.7371 -2.9732 -6.313 -2.0243 -6.5379 -2.2616 -4.5157 5.3476 7.0844 0.6536 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0.5886 -1.1077 -1.2184 -4.2333 -2.9957 -1.2091 -0.1726 -3.4706 -3.2457 2.1742 0.9158 0.0755 -1.3602 1.7783 3.1794 1.5923 1.8145 2.4214 -1.7695 2.5461 3.6377 3.9755 2.3674 2.4217 -0.6811 -0.7212 -0.1337 -0.1745 0.1207 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0383D21F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.898 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17985257719753303850 10290309 65 17981055111254273065 10319688 45 18411982503129301545 10622 236 18114164342318031154 10842077 115 17631733734090184126 10974685 15 18341899580209035014 11059845 2 18049421679339360106 11315621 246 18341342166225527838 11763715 3 18192162692227849421 12106331 60 18271238421820443686 12342043 65 17703237316338918354 131258 43 18053398874404792884 13690498 29 18338532883936055396 13782708 43 17775012289071623094 14068700 675 18261389017943199981 15064981 113 18121767348969055476 15131766 46 16155434963390997356 15400415 2 17979641130279027700 15484559 13 14355603401796631836 15684973 49 18335990765670437482 21716022 299 17832159577391683189 23191077 185 18335991930851436292 24771750 20 17615988607716804117 32027 91 17834378396642430383 4017518 198 17688572884445266546 508706 21 18201442458390920806 6058803 2 18187088334734051812 613672 6 18127955615670629199 6697151 62 17910652570480396415 6700243 42 17840910422506179796 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 809.97 17.44 9.73 2.65 33 4.23 0.04 -12.87 -3.85 -27.06 -1.23 5.39 -0.34 -3.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1702.35 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 455.7 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 292 247 112 295 282 228 346 298 233 122 222 366 218 163 224 376 142 185 325 321 286 289 211 47 371 365 258 236 58 127 306 230 165 322 362 173 273 285 261 266 308 242 251 216 54 204 89 320 139 215 202 164 372 133 336 367 156 193 174 314 96 223 328 59 269 303 125 120 227 349 291 169 147 323 299 270 332 355 111 341 324 288 318 43 209 217 134 12 171 113 373 95 307 329 234 304 151 309 283 182 100 201 244 265 128 65 141 131 271 88 101 334 310 81 338 248 184 197 253 30 260 85 79 330 364 268 150 210 284 353 157 377 335 68 116 52 281 343 263 254 170 350 72 342 179 245 327 359 117 256 167 93 46 162 154 354 50 74 280 200 105 189 250 67 198 138 279 194 60 149 243 90 363 375 296 137 158 159 276 339 347 106 110 313 249 136 259 316 87 326 203 356 126 18 51 220 264 361 207 181 55 31 351 152 275 25 71 23 196 232 172 66 192 183 102 331 22 225 360 92 123 340 78 161 374 28 231 293 191 358 221 98 37 267 39 188 290 7 229 287 190 294 213 315 175 348 274 199 73 114 345 97 118 76 235 241 206 75 176 146 337 370 237 239 369 187 62 14 24 300 178 302 143 44 132 130 212 344 16 140 61 166 168 205 33 107 35 80 311 195 252 56 84 36 186 119 121 108 11 153 124 77 262 305 42 9 317 83 226 49 148 115 278 352 129 15 160 86 104 301 297 40 257 319 357 26 333 144 32 82 48 272 53 238 246 38 70 13 2 177 34 219 41 214 63 19 145 208 5 277 4 135 312 27 155 17 10 69 57 45 8 94 3 99 368 64 109 91 20 6 103 255 180 240 29 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 0.33 13 0.27 14 0.27 15 0.27 16 0.27 17 0.45 18 0.27 2 -0.18 23 0.42 24 0.33 25 0.3 26 -0.14 27 0.28 28 0.3 29 -0.15 3 -0.56 30 -0.15 31 0.54 32 0.27 33 0.18 34 -0.15 35 0.09 36 0.18 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.57 6 -0.81 7 -0.81 72 0.36 73 0.15 74 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 cation 1 9 donor 6 26 29 30 33 34 36 rings 6 3 8 23 25 27 28 rings 6 35 37 38 39 40 41 rings 6 6 15 16 19 20 22 rings 6 7 10 11 12 13 14 rings 41 1 0 1 0 0 0 0 1 2