4126906 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 17 17 9 9 9 8 8 8 7 7 7 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 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 22 23 23 26 26 27 27 22 28 24 24 24 12 17 13 25 11 13 35 15 25 37 25 40 13 14 29 30 31 32 18 19 18 20 24 22 23 33 21 34 21 36 38 26 27 39 28 41 28 42 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 6 13 14 29 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 41 42 -6.8511 -8.8358 8.6996 7.4201 7.3754 -4.2319 -1.8539 1.5149 -0.8436 2.6723 0.3824 -3.1842 -1.9069 -3.0123 4.0282 6.3593 -5.3212 5.0219 4.336 6.6851 5.6734 -6.591 -5.1264 7.4415 1.5365 -7.6802 -6.2156 -7.4926 -3.4052 -2.2535 -3.9569 -2.7228 4.7693 3.6125 -0.92 7.7207 2.5102 5.9282 -4.1401 0.3989 -8.6767 -6.0548 2.0237 -2.2108 -0.7036 -1.4183 -2.3936 0.5874 -0.4955 1.7449 0.5123 -0.0789 -0.0406 0.9343 0.2281 2.4447 0.2713 -0.249 -0.049 -0.5943 1.473 0.9573 1.8183 0.5102 -1.2698 -1.1697 0.6512 -0.1596 -1.9396 -1.3844 0.6354 2.7936 2.9439 2.7819 -1.5349 2.1911 1.0761 1.2439 -0.9721 2.7574 -1.7207 -0.9538 0.2725 -2.8944 1.3038 -1.3686 0.1706 1.7694 -0.1737 0.9712 1.5036 -0.9839 -0.3256 -0.0646 -0.0559 0.0813 0.5112 0.114 -0.2605 -0.0274 0.4314 0.1673 -0.878 -0.6474 -1.0727 0.5182 -0.2055 0.4265 -0.4235 -0.0391 -0.7627 -0.6794 -0.9526 -0.5925 -0.1273 1.1159 0.6503 -1.2342 -1.1657 -0.8081 0.3939 -1.5555 -0.2689 0.3852 0.0248 -1.2567 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EF8BA00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.203 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15985100830108500834 10162869 55 18334573581914997716 10299344 5 18411139138428383079 11135926 11 18410853231953213351 11386260 185 17022906800087150780 11524674 6 16200434693614280951 11719270 70 18060142024857505134 12082328 90 18342175570912792455 12089408 11 18413392042085814020 12166972 35 18408326609339697556 12592606 108 18410294688604355078 13692114 37 18200867474551818958 13885169 127 18272371945452147553 13914758 101 17894629240792884053 14068700 675 18342741831896609217 14251764 18 18408326592449251140 15183329 4 17822005424141658147 15198563 99 16370995279168154269 15461852 350 18201445782669214396 15510794 2 16702027452223573773 15690457 1 18413385449311170710 15716309 27 18408887334472854325 1577012 14 18410302418802072724 16120349 18 18187929526118455540 17093844 174 15985106298045032361 1754908 1 16415479358932917767 1768 124 18343021052490048350 21315759 40 18413395332210221392 21315763 28 18411700988896953133 22224240 67 14045741525689481772 23081809 10 18336837462744257909 23522609 53 18123222136288011953 23559900 14 17896323691396198425 249057 25 18340221742355137968 2747138 104 14907909305213513427 335352 9 18113343008054689222 397830 11 16056022684190072587 4073 2 17313679269024202472 4339292 15 17203317950076385975 44389302 135 18269550547646223834 54039377 194 18268151032826719271 59682541 35 16056875853499656258 5969126 39 17821722819668151245 99344 41 18342741784651553151 9953998 17 14117801349875609695 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 525.59 31.37 2.19 1.12 10.97 0.02 -0.14 14.48 0.59 -1.94 0.24 0.01 0.01 -4.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1096.952 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 88 306 156 47 252 267 233 371 311 168 337 205 319 358 162 388 307 150 248 245 213 264 64 334 284 172 124 140 301 158 265 254 154 82 36 354 120 161 218 81 325 139 240 353 268 117 89 121 201 105 232 376 244 22 324 295 380 224 28 298 250 149 189 348 143 71 221 51 38 234 255 241 355 322 350 300 138 303 153 108 204 4 155 237 343 220 183 175 123 346 258 259 17 196 187 160 357 76 223 283 316 209 282 208 277 326 253 352 52 68 386 12 45 330 182 18 289 281 313 387 339 97 225 309 215 270 152 243 290 111 53 151 341 90 200 101 119 50 27 87 180 285 230 15 106 34 66 195 332 222 296 381 142 62 185 227 96 271 20 384 364 256 134 193 25 98 39 207 118 99 166 228 293 318 360 373 291 32 236 115 60 294 266 344 63 100 312 57 369 24 382 37 104 199 374 274 260 94 55 314 198 191 26 275 361 65 263 16 194 79 377 329 206 49 107 317 262 165 304 46 110 171 84 288 9 214 251 389 331 91 95 323 13 184 297 379 333 70 170 54 59 133 163 164 272 279 83 347 217 77 2 235 342 80 131 212 335 116 367 257 113 315 273 336 122 383 375 216 159 174 128 280 188 173 179 85 35 6 167 181 5 362 14 286 351 327 177 349 146 197 29 261 370 48 276 305 144 320 73 338 308 72 302 178 41 321 231 246 169 366 229 61 67 127 192 130 242 102 7 92 368 176 112 372 328 210 211 238 310 219 21 129 287 132 190 58 114 69 125 103 44 56 247 145 11 43 75 292 1 40 30 136 269 148 10 226 78 126 249 359 141 363 299 157 74 385 278 8 147 202 23 186 340 345 203 356 365 33 109 135 86 378 239 93 19 31 42 137 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.18 10 -0.55 11 -0.43 12 0.34 13 0.57 15 0.12 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 1.16 25 0.69 26 -0.15 27 -0.15 28 0.18 3 -0.34 33 0.15 34 0.15 35 0.37 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.34 40 0.37 41 0.15 42 0.15 5 -0.34 6 -0.36 7 -0.57 8 -0.57 9 -0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 10 donor 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 15 16 18 19 20 21 rings 6 17 22 23 26 27 28 rings 28 1 0 1 0 0 0 0 1 6