79182 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 16 16 13 14 11 9 10 11 5 6 17 18 7 19 20 8 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 33 34 35 36 16 37 38 39 40 41 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 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 5.6962 1.6502 3.1416 -1.8254 -0.6186 -3.138 0.7096 -4.3807 3.4322 4.3223 1.8691 -5.6915 4.5455 5.3943 -6.8997 -8.2069 -1.8235 -1.7473 -0.6443 -0.7048 -3.1264 -3.2105 0.8174 0.7251 -4.302 -4.3998 2.5522 3.755 4.6865 4.0649 -5.6991 -5.7565 4.2198 4.8415 5.077 6.3141 -6.8829 -6.852 -9.057 -8.2703 -8.3001 -0.8724 1.9631 0.2056 -0.408 0.5314 0.3575 -0.2039 -0.534 -1.1989 1.0681 0.7586 0.227 -1.7162 0.4573 -0.6963 0.0613 -0.9047 -1.1918 1.048 1.3062 0.8636 1.1421 -0.9345 -0.7281 -1.3302 -1.0252 -1.8367 -1.2234 1.1461 2.0735 0.6763 1.0481 -1.7677 -2.7236 0.4338 1.0474 -1.1607 -1.5057 -0.6177 0.514 0.8565 0.2318 0.0088 -0.2697 -0.1433 -0.0397 0.0419 -0.1909 -0.0391 -0.5766 -0.2284 -0.142 0.1716 0.3256 0.6628 0.008 0.1791 -1.1208 0.6196 0.9283 -0.8125 1.0153 -0.7215 0.6183 -1.1529 0.7116 -1.02 -0.4821 -1.6241 -1.2596 0.118 1.1719 -0.5525 1.3715 0.017 1.7122 0.6036 -0.9849 0.7459 0.06 1.1738 -0.5673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001354E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.3025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13073987 5 18340765940401580641 13167372 99 18201163170264960513 13533116 47 17775005652671884638 13685833 64 18333170566069880251 14170010 4 18409728482232351472 1420 363 17313106354530220147 14251764 18 18273497879813518041 14251764 46 17132115745487326534 17834076 25 10737283550384721173 20281389 69 18342739616035888561 20621476 8 17894628124929224405 20645477 70 18410012100972781910 21130983 4 10807934877709509323 21150785 3 15285363920235194670 21267235 1 18341052922328088078 22224240 67 16487248876629031182 23035841 295 15574714703779332417 23402539 116 18059851779667923277 23536379 177 18412545401553671369 23559900 14 18262234542997045145 28498 318 18334292038245313959 33532 11 18113053827342543755 4073 2 18041846241248939099 42630746 31 18130792239474137278 42788 4 18409730664544937437 59755656 215 17240479187567782827 59755656 520 17749104526746144739 8209 1 18410575093253026524 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 312.55 20.12 1.33 0.68 31.92 0.01 0.01 3.32 2.3 -1.89 0 -0.23 0.03 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 593.009 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 189 313 361 216 225 64 3 57 324 375 343 171 366 182 292 278 285 153 250 184 369 33 164 62 149 8 382 315 112 252 224 264 50 213 123 342 106 24 336 22 76 96 91 35 108 49 359 329 100 156 207 290 297 307 2 303 271 119 51 134 377 332 83 90 236 190 12 328 157 4 192 19 385 196 243 371 304 288 337 280 138 32 16 36 301 185 380 188 26 73 170 309 181 345 60 187 21 150 133 330 344 13 63 166 238 208 155 10 241 360 327 284 381 101 85 34 259 261 220 356 31 286 151 265 14 239 66 160 56 311 333 86 339 67 77 120 358 376 140 158 139 300 367 97 118 242 282 219 321 30 82 319 283 58 40 98 78 145 41 141 132 206 70 59 331 235 147 28 99 110 317 347 312 247 167 129 128 373 5 194 142 212 316 378 29 338 372 251 61 47 270 107 246 79 218 88 201 249 362 55 193 296 277 130 89 293 205 233 43 234 175 48 7 276 25 176 244 357 23 232 127 109 325 335 143 172 202 163 137 272 72 370 350 267 262 124 135 204 11 148 52 200 365 214 159 125 173 364 298 6 75 269 136 352 266 245 231 65 18 294 310 87 268 199 71 102 203 255 226 305 289 353 105 180 379 306 177 69 323 223 211 179 237 291 221 253 363 44 38 80 27 68 256 104 228 114 295 45 258 222 349 53 94 354 386 198 37 121 95 169 368 299 227 229 322 144 248 115 81 122 340 154 103 183 217 54 326 161 162 15 20 346 384 374 146 240 260 84 113 17 348 318 42 9 275 92 131 116 152 178 210 126 197 257 46 195 209 263 191 168 254 215 351 341 39 230 320 165 281 274 111 334 93 186 302 383 273 287 308 279 355 117 174 314 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.56 10 0.3 11 0.57 13 0.28 14 0.28 2 -0.57 3 -0.66 7 0.06 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 6 1 3 9 10 13 14 rings 16 0 0 0 0 0 0 0 1 1