479 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 16 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 18 18 18 40 9 31 10 34 13 16 13 14 28 16 17 35 9 10 11 12 13 19 20 21 22 23 24 25 26 27 15 29 30 16 32 33 18 36 37 38 39 1 1 1 1 1 1 2 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 9 2 8 13 19 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 -3.5675 3.8932 2.0804 1.86 -2.0552 0.5581 -3.3944 2.2773 2.5705 2.3485 0.8957 3.3389 1.6379 -0.4478 -1.6049 -2.35 -4.2704 -3.7701 2.5294 3.3393 1.6069 0.7926 0.736 0.0864 3.1331 3.356 4.3443 0.4519 -0.8034 0.0156 3.9366 -2.3207 -1.236 2.1362 -3.5549 -5.2574 -4.3752 -2.8 -4.4736 -3.1331 2.6476 -0.793 2.9149 -1.6097 -1.083 -1.8849 -0.3993 0.9921 -0.5365 1.5178 1.3144 1.7311 -1.3876 -2.7379 -1.9424 -1.1066 0.4634 1.8995 -0.8877 1.3598 1.0231 0.8818 2.3946 0.92 2.806 1.3469 1.613 -1.6402 -3.4066 -3.3509 -0.5843 -2.6324 -1.2666 3.1812 -0.4773 0.4217 0.0595 1.9382 2.5101 3.8417 -1.1558 0.0639 -1.0398 -1.5196 1.4231 0.3811 -0.3469 0.4681 0.5284 -0.9867 1.0713 1.3176 -0.3307 -0.2088 -0.7975 0.2313 0.4113 0.4895 1.5663 -1.4235 -1.6215 2.0728 1.1635 0.4482 1.3741 2.3439 0.8987 1.3611 0.5824 -0.9892 -0.8839 -1.2593 -1.5788 -1.9733 -1.347 -0.0629 1.4245 0.9961 1.0639 -0.7268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17834112326842063093 11221954 11 18334864943400209697 11615756 256 18409455799422824413 13618510 140 18337956804414997789 14026960 21 18336275604303068195 14251764 38 18262230024607580245 14957384 54 17749936783463916005 17093844 170 17758666759311598652 18186145 218 18270403759466493295 18219364 16 18340216180856909691 20621476 13 17901938652529424941 21475661 188 17969779671235829565 21524375 3 18413670218981718263 22749437 52 18412256229769193489 23419403 2 16689586280629250778 238 59 17687145761871877029 3524813 1 18338513041456043133 54672768 99 18191022305280513141 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.84 7.61 3.41 1.27 4.55 0.43 0.07 4.23 -0.42 0.46 0.88 -0.19 0.39 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 643.094 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 307 226 161 19 181 231 39 26 343 342 168 286 4 253 100 114 20 156 241 370 321 201 339 194 277 45 219 227 311 281 47 215 229 260 24 239 72 115 34 49 48 213 189 40 92 191 274 234 337 317 284 62 320 297 369 7 323 35 218 42 130 232 364 163 206 197 340 279 124 363 123 41 107 169 105 316 122 179 8 362 198 306 32 109 288 91 228 248 137 264 263 117 207 76 193 303 159 140 258 120 190 310 53 86 287 344 291 348 185 87 103 143 367 257 29 240 212 347 374 276 166 148 13 290 326 96 133 187 66 134 112 216 110 192 165 65 204 302 251 119 315 139 10 164 332 85 271 322 301 176 225 356 173 266 14 81 220 160 144 158 38 54 236 102 295 64 330 377 358 184 324 89 90 77 3 314 16 46 80 69 214 121 200 359 268 246 171 61 335 22 349 126 131 233 292 155 104 346 230 338 252 149 275 9 300 147 18 27 167 209 82 141 196 44 116 145 37 56 244 328 152 293 199 59 15 313 278 188 75 6 371 272 285 68 357 238 2 208 58 30 182 222 355 153 282 261 129 354 127 63 111 12 289 52 327 78 132 60 243 25 325 333 341 265 73 138 269 205 142 254 375 135 94 259 353 298 294 262 280 372 71 360 312 224 57 352 368 151 21 98 170 221 99 318 329 146 186 203 5 128 177 23 43 51 125 108 88 97 195 365 245 319 249 273 50 11 154 210 309 172 162 74 299 283 150 270 376 174 178 331 70 373 33 345 101 95 237 305 242 113 235 304 202 183 118 55 28 361 93 83 106 211 157 308 256 336 31 351 217 247 17 67 223 36 296 180 366 334 84 250 255 267 175 350 136 79 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.41 10 0.28 13 0.57 14 0.3 15 0.06 16 0.57 17 0.3 18 0.23 2 -0.68 28 0.37 3 -0.68 31 0.4 34 0.4 35 0.37 4 -0.57 40 0.18 5 -0.57 6 -0.73 7 -0.73 9 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 8 11 12 hydrophobe 18 1 0 1 0 0 0 0 1 4