119376 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 16 8 8 8 8 7 7 7 6 6 6 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 1 1 2 2 3 6 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 25 26 26 27 4 5 7 22 14 17 17 12 13 15 16 43 20 21 25 10 11 14 28 12 29 30 13 31 32 33 34 35 36 37 38 16 39 40 41 42 18 19 21 20 23 24 44 45 46 47 26 48 27 49 50 51 52 27 53 54 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 51 52 53 54 7.9336 -1.5533 -3.1979 8.1686 9.0416 3.5799 6.8226 -4.3937 0.7045 1.7153 1.2611 3.0972 2.6582 -0.6446 4.9224 5.4642 -2.8307 -3.7166 -5.0679 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-1.4239 0.4222 1.8962 0.7485 2.2903 -1.7261 -0.8181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D25000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.6834 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17385441020691820370 10429389 143 17749379331749038133 10454371 7 18131634495239880689 10595046 47 18270674261050040035 10669705 176 18342178869052595574 10930396 42 15791728616493752485 11273773 42 18411698790105539975 11315181 36 18334574647262117675 11578821 258 18262231115761856405 11973863 73 10879726394159957191 12236239 1 18338228251276484283 13248334 5 18191021202123375370 13668630 136 14189568650482816071 14251764 18 18408036316741510158 14394314 77 18339083696877063137 14428016 204 17749114396021269710 1454969 45 18408322177049044460 14931854 50 18060417993216403408 15183329 4 18202003226933309832 15326921 28 11532132544977666095 15461852 350 18131067173447667399 15685185 35 18262237832103132780 1577012 14 18412259502634201059 15840311 113 18187366506917718542 15961568 22 18341612577672601173 16992752 21 18129091386024650959 17899979 19 18113617885265892693 1818759 1 10519708916884567156 2026 5 12678917705496804364 20526848 3 18335421275025286242 21033648 29 16805879573143047391 21298829 104 18408043996095998084 21365058 113 14836111187709868603 21585482 111 18115304467109156796 22224240 67 16950280706560366810 23559900 14 18058711569325650561 23569943 247 11023834963438190981 306946 40 16515950511872028079 335352 9 18059560367097148013 34797466 226 16200138928870211738 397830 11 11963675569154146678 3986486 107 17917445211788571244 406291 66 11167675261402799444 4073 2 18187085053078929547 4169191 19 18260265243850210757 4197921 191 18339638949662507963 445580 37 18273497874832846027 4516262 110 18260541221680362542 5104073 3 12252771174740970167 54039377 194 10375871895937755017 5758199 1 18260828202789211746 5776283 40 18342736364360595768 5911458 16 18408888451607677428 5937810 71 17704081680870977456 59682541 52 17346888828267564958 6328613 192 18410013243391475328 6636735 143 15357701919919261529 9953998 17 13334735751766740168 9961470 85 18122340452595481304 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.08 27.3 3.06 1.12 30.8 0.25 -0.1 21.22 -8.18 1.51 0.58 0.01 0.34 -3.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1079.536 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 147 99 360 169 246 128 122 370 153 249 164 339 119 200 125 79 39 268 209 366 42 168 346 160 65 250 163 173 357 308 219 334 91 231 52 167 283 206 32 361 293 342 352 310 18 234 235 280 318 104 215 76 188 24 210 229 287 213 53 78 272 267 165 36 211 183 201 331 158 111 198 56 146 291 290 181 365 72 340 244 64 275 294 226 284 102 112 328 124 309 330 22 182 4 157 204 274 118 96 348 88 154 73 159 247 276 138 105 98 31 141 51 180 133 140 333 363 254 354 175 269 8 368 48 131 184 343 237 156 222 337 127 245 50 61 273 347 196 212 286 228 253 94 319 195 149 145 327 110 233 59 325 62 242 358 304 190 270 83 114 207 316 2 224 172 87 58 44 92 335 45 171 238 326 191 252 108 248 166 49 257 221 35 312 305 271 71 47 63 307 178 103 300 205 90 75 220 70 43 115 344 174 258 137 107 225 321 302 134 236 282 100 192 189 136 298 126 313 230 362 130 26 177 199 320 162 317 67 148 81 144 265 6 332 95 260 38 216 129 261 25 116 322 329 55 311 121 16 279 77 30 120 179 239 93 143 60 41 324 315 27 301 256 202 57 350 151 5 314 150 23 106 218 217 155 227 297 338 82 139 66 19 355 113 232 353 135 241 123 371 97 186 356 341 295 142 364 117 34 336 84 10 288 323 13 373 89 3 285 69 33 20 289 372 292 17 187 86 85 266 197 132 152 262 263 12 11 296 369 74 223 185 359 161 277 259 101 203 7 29 251 214 349 208 170 40 176 54 367 37 345 264 14 306 299 255 28 351 281 278 194 243 46 193 80 68 21 303 9 15 240 109 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.33 12 0.27 13 0.27 14 0.28 15 0.27 16 0.36 17 0.81 18 -0.09 2 -0.43 20 -0.15 21 -0.3 22 0.11 23 -0.15 24 -0.15 25 0.26 26 -0.15 27 -0.15 3 -0.57 4 -0.65 43 0.42 44 0.15 48 0.15 49 0.15 5 -0.65 53 0.15 54 0.15 6 -0.81 7 -0.91 8 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 cation 5 8 18 19 20 21 rings 6 19 20 23 24 26 27 rings 6 6 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 1