31291 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 3 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 42 43 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 1 1 1 1 1 1 1 1 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 -7.8138 1.2157 -0.107 2.4467 -1.3396 3.7679 -2.629 5.0391 -3.8966 6.3234 -5.2177 7.557 -6.4471 8.8393 -7.7382 1.2685 1.2319 -0.1445 -0.1333 2.3763 2.454 -1.3485 -1.2873 3.8233 3.7527 -2.6859 -2.6001 5.0826 4.9738 -3.8247 -3.9246 6.2832 6.3973 -5.2141 -5.2803 7.4981 7.5895 -6.4212 -6.477 8.8531 8.9446 9.7082 -8.6542 1.2323 -0.4888 0.2816 0.4206 -0.622 -0.3459 0.2029 0.5083 -0.6475 -0.3013 0.1258 0.6018 -0.7752 -0.2011 0.0083 -1.188 -1.0941 0.8548 1.0103 1.1424 1.0007 -1.3218 -1.2204 -1.0859 -0.9149 0.7915 0.9194 1.0434 1.271 -1.2517 -1.3565 -0.8352 -1.0582 0.8061 0.7604 1.343 1.1533 -1.3919 -1.442 -0.7421 -0.9289 0.4639 -0.6071 -0.1209 0.1451 0.2102 0.162 0.1173 0.0375 0.1148 0.0707 -0.0132 -0.1196 -0.0441 -0.086 -0.11 -0.2373 -0.1265 0.9885 -0.7698 1.1447 -0.6097 -0.6609 1.0928 0.9612 -0.8001 0.8461 -0.9008 1.0388 -0.7154 1.0274 -0.7152 -0.9265 0.8241 -1.0766 0.6704 -0.905 0.8491 -0.8915 0.861 -1.0146 0.7582 -1.1888 0.5737 -0.2117 -0.1508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A3B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.9308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17846784031376088211 11638347 137 9007067859851458692 12091667 2 18411982473534178203 13533116 47 16950831532015914008 13964095 4 18343864416319839659 14123256 10 18410575084684177932 14251764 18 17748821908347452624 14251764 46 15195567905443706591 14428016 248 16805330985074857148 17834076 25 15068620491454505258 18006028 8 15770058332477593880 20621476 8 18410292506101312924 22224240 67 11312055444169725420 232437 2 18412263947566955063 23521765 1 18342176674223592946 246663 6 10879993570683896221 28498 318 18131352990762628670 33532 11 11095894752447240020 33684 2 18412544310378867850 4325135 7 18412263934718645356 59567204 34 18270963441546830697 59682541 35 8142079858312549228 67123 10 18410575106137921903 8209 1 18410855464428403842 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 302.82 29.03 0.87 0.63 6.24 0.05 0 2.73 -2.98 -0.6 -0.01 0.07 -0.01 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 541.501 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 387 146 304 133 343 328 290 4 160 12 349 273 378 43 129 336 131 381 103 164 28 200 142 362 248 359 176 221 32 147 21 59 250 16 370 73 224 23 25 74 363 97 209 113 90 78 166 253 84 136 300 325 390 206 392 71 294 49 295 267 182 212 100 394 47 232 366 257 264 162 141 85 45 179 377 53 82 402 118 369 235 205 333 76 383 350 63 58 110 178 65 379 188 317 310 238 18 288 139 10 259 143 107 292 48 193 382 303 324 258 261 31 403 298 365 57 81 210 360 242 302 39 184 321 171 357 400 161 247 35 372 24 130 15 330 346 36 94 44 170 229 281 124 289 246 287 46 309 240 198 207 157 9 354 8 323 29 216 169 61 187 243 88 312 114 270 185 305 351 341 197 307 117 149 87 115 51 340 245 167 318 286 181 388 368 291 230 189 116 337 7 80 315 155 135 64 339 38 122 218 56 234 111 348 173 30 98 223 62 17 233 86 3 364 314 180 40 335 177 373 13 83 34 299 33 132 66 401 284 186 101 54 251 263 285 2 322 398 265 69 399 222 20 123 91 137 244 356 293 68 6 92 138 269 313 108 296 67 236 125 219 99 14 280 174 119 226 211 371 72 266 11 77 396 361 225 191 165 374 385 79 95 183 196 96 50 75 151 332 26 204 55 41 277 338 376 262 278 342 153 145 163 344 27 367 128 380 156 70 19 319 268 52 168 391 148 93 228 195 152 202 326 159 37 106 297 150 42 215 252 308 311 327 279 134 158 347 192 126 393 345 102 214 227 331 239 256 127 213 358 237 275 60 397 199 208 109 203 104 274 334 254 386 241 22 154 272 355 144 353 271 255 220 249 5 89 172 231 395 120 276 389 201 140 282 375 105 301 194 190 306 329 260 217 384 320 175 352 316 112 283 121 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 13 0.06 15 0.45 43 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 1 14 hydrophobe 15 0 0 0 0 0 0 0 1 2