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0.2313 -0.9808 0.3292 1.5146 3.472 2.6015 3.4504 -3.5309 -3.6121 -3.8702 0.7895 1.9635 4.5189 -2.8914 2.8127 1.0257 4.6773 -1.3715 -4.9837 1.4527 -1.8662 -3.4254 -2.5688 1.5775 1.9138 1.7468 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 047C331E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 134.1782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 16555129310508781012 11421498 54 17534629514206126059 11513181 2 17271133476913250831 11578080 2 16413792832923904066 11763715 3 17474349914569045862 12156800 1 18271229638828146352 13726171 33 18337128808009761969 15975801 100 18042113409868883197 16114785 44 15324130737541436065 17809404 112 17557956512904871861 17980427 23 17898567575479285840 20764821 26 18341888606952247799 23419403 2 16127538245023591968 24941158 1 15410051940460028162 3052486 1 18342167822127301602 3493558 16 16950572145797451977 35225 105 17479697913819747341 5080951 261 15540145756843248046 57527358 35 17095515193863756411 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 805.34 8.63 5 4.06 4.48 0.38 -0.2 -2.31 -1.74 2.56 0.65 -4.31 -0.65 -2.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1735.574 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 444.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 154 54 207 247 296 99 362 339 242 36 141 196 147 258 108 249 244 257 55 316 294 315 201 157 277 101 280 350 311 335 368 264 300 168 309 200 158 361 250 189 271 128 261 27 274 203 11 178 174 26 40 110 100 265 292 229 331 367 185 218 290 136 197 302 151 163 310 234 281 287 41 171 30 307 73 14 142 284 94 263 102 127 8 225 116 210 47 228 115 76 328 184 149 286 98 143 5 266 345 155 25 206 332 75 214 181 276 223 176 86 372 7 62 352 66 308 96 152 220 254 131 114 85 283 252 317 222 132 93 259 256 121 347 188 39 57 70 354 33 35 60 337 105 298 140 2 16 104 133 90 333 162 344 330 369 227 89 365 313 303 269 272 119 239 253 124 366 112 212 260 187 32 125 166 235 78 53 363 81 130 153 193 195 51 376 148 282 268 179 278 169 221 49 202 237 341 156 138 248 275 92 6 219 348 161 267 137 343 177 139 84 357 370 91 305 230 356 38 198 88 270 9 42 346 159 103 175 80 144 243 359 349 326 68 77 240 373 236 301 322 288 191 134 360 113 111 251 122 262 13 318 106 69 186 183 12 226 150 135 48 19 170 374 34 231 273 375 355 123 194 208 95 52 205 67 351 71 255 50 18 285 204 217 291 43 334 145 306 24 10 246 109 37 323 233 59 20 117 279 29 224 329 216 164 87 213 61 324 15 79 63 56 46 342 232 65 299 325 371 167 304 3 182 172 340 353 293 338 83 23 319 4 238 82 17 74 336 192 31 58 289 211 314 126 21 129 190 180 22 165 327 146 295 44 97 107 199 320 312 215 72 118 160 173 209 321 64 120 45 241 364 245 28 297 358 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 41 3 0 3 0 0 0 0 1 1