258201 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 17 8 8 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 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 5 8 9 28 5 6 7 12 13 14 10 15 16 17 18 19 9 20 21 11 22 23 24 25 26 27 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 4 5 6 7 12 3 1 9 3 8 11 22 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 -2.5937 0.1168 -3.5035 2.5412 1.2169 2.6452 2.7394 -1.1216 -2.2544 2.5347 -2.3211 3.3548 1.2289 1.0973 1.8729 3.6124 1.9801 3.722 2.6863 -1.1588 -1.2245 -2.1216 3.2526 1.5289 2.7439 -3.1561 -1.3996 -4.1985 2.0398 -0.6249 -0.9054 -0.4705 -0.6836 0.9119 -1.5631 -0.7719 -0.674 2.0733 0.6685 -0.5588 -1.6691 0.0661 1.0201 0.9861 -1.508 -1.4675 -2.5578 -1.7525 -0.0164 -1.4615 1.969 2.1484 3.0165 0.6773 0.8688 -0.8843 -0.071 -0.0249 -0.3412 -0.1764 -0.9219 0.4963 0.8804 -0.7066 0.3109 -0.481 1.0354 -0.908 -1.4045 -1.7119 1.2675 1.0092 1.6677 1.355 0.4254 -1.1977 -1.4941 1.0626 -1.3004 -0.9046 0.0341 1.743 1.5903 0.3386 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003F09900000016 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.8417 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12162725 195 18412825780728210923 12696612 119 18408889529338455140 12932764 1 18335434430051177967 13618510 140 18341618100673619364 15775835 57 18272380809716189224 17041 49 18263360279220220850 17041 50 18199481960834472404 170605 34 18269279130796026420 17802600 8 18272364308509762776 17834069 15 18190178992630235852 19973954 147 18412549786071981533 201361 129 18260272949628064444 20279233 1 14851605487808109146 20671657 1 18336270149683838436 21028194 46 17989208152739714974 21524375 3 18054231200786285748 22959321 28 18267316510697896713 230 275 18340486763643621896 3248919 1 17632297822209600327 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 216.51 5.99 2.04 0.97 1.29 1.13 -0.06 0.62 -0.68 -0.37 0.06 -0.08 -0.09 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 383.771 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 22 312 83 336 352 305 60 324 286 84 73 256 319 157 368 261 330 345 1 17 259 74 343 89 348 316 370 28 192 226 292 199 63 304 178 350 338 53 299 317 64 377 104 384 8 272 375 131 172 173 335 36 372 318 18 376 82 373 309 75 360 242 314 244 49 289 135 175 174 322 69 380 323 102 279 291 47 138 43 193 328 195 65 161 263 275 85 371 48 361 366 236 105 268 251 369 169 205 181 378 187 357 4 79 342 106 280 77 58 255 327 11 76 180 253 170 379 347 346 30 3 203 247 208 306 266 140 143 144 332 269 355 21 362 112 171 270 46 297 51 155 156 230 367 108 308 101 245 354 277 310 118 258 225 38 356 204 16 252 113 250 262 152 298 72 382 337 163 26 94 166 260 218 359 2 12 326 265 23 344 383 201 35 159 227 274 114 237 210 293 374 148 107 93 198 130 341 177 91 333 56 162 287 86 214 234 220 273 133 41 246 119 151 71 381 139 243 248 37 329 211 45 271 24 209 116 120 358 88 239 167 365 142 33 313 194 42 6 202 231 240 97 57 117 302 137 134 325 223 98 340 191 126 50 300 363 132 109 219 19 301 276 229 31 311 267 334 103 197 233 212 364 127 34 122 123 196 87 189 183 96 200 307 39 149 213 190 283 52 67 145 154 351 13 295 61 224 331 92 15 110 100 257 254 7 353 90 206 288 216 182 70 158 9 264 281 176 238 164 125 40 217 284 115 128 282 80 20 146 241 68 186 285 32 165 62 185 339 179 10 81 124 25 349 14 232 235 221 278 29 27 215 129 66 121 168 55 249 141 44 207 150 136 78 228 303 188 99 59 320 321 160 5 290 95 184 296 294 111 153 315 54 222 147 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 8 1 -0.29 11 0.29 2 -0.56 28 0.4 3 -0.68 5 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 7 hydrophobe 11 2 0 2 0 0 0 0 1 1