6457719 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 16 8 8 7 7 7 7 6 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 1 1 1 1 1 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 8 10 10 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 20 20 21 22 22 23 23 24 24 25 11 15 19 21 43 9 11 12 6 9 11 19 20 38 9 10 26 27 13 14 28 29 30 16 31 17 32 19 33 34 18 35 18 36 37 21 22 23 24 39 25 40 25 41 42 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 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 3.9434 2.6848 -0.3149 1.4901 0.9786 2.2207 1.6283 -0.7176 0.5933 -1.8329 2.5096 1.3948 -2.6579 -2.0506 3.9404 -3.7008 -3.0935 -3.9186 2.6846 0.3135 -0.6238 -0.006 -1.9154 -1.2977 -2.2523 -0.6048 -0.9955 0.7834 2.39 0.9669 -2.4975 -1.4294 4.0028 4.8151 -4.342 -3.2645 -4.7301 1.7985 0.669 -2.6688 -1.5621 -3.2582 -1.1044 0.8015 -2.1947 -1.0918 1.9849 2.1125 1.5207 -1.4915 3.02 2.3656 2.0551 1.4529 2.1116 1.6854 1.5222 -0.9386 0.7827 0.6196 0.25 -1.613 -1.9953 -1.7818 -2.6983 -2.2845 -3.201 -2.9942 3.6844 3.702 2.9709 2.2719 1.1871 2.0899 1.8085 -0.9838 -1.4514 0.4931 0.2061 -0.4534 -0.9891 -2.9004 -2.1326 -3.7525 -3.3848 -1.0409 -0.4975 -1.5296 2.4344 -0.5261 1.5975 1.4835 0.4474 0.0065 0.3934 -0.2163 0.2035 -1.9619 0.8459 -1.4867 0.0619 0.6375 -1.6951 -0.633 -0.4476 0.3024 1.2999 -0.8483 1.143 -1.0053 -0.0095 -0.8569 0.8229 -2.2368 -2.3834 -2.3569 1.8417 -2.3294 1.1535 -0.3491 1.4649 -2.6846 -0.795 1.316 -1.6658 1.9112 -1.9029 -0.1322 3.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062897700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.7056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 43.178 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18341619208674851025 104564 63 17902517321577397828 11578080 2 17415832741801501434 12156800 1 15179442669357579243 12422481 6 18047213001266300363 12596599 1 17630044845558954493 13122387 1 18194962941921386527 13140716 1 18409728490843281474 13402501 40 18410856576909472495 14251745 187 18410569621786600896 15209289 33 18270963440417351248 17492 54 18189054200729951871 19930381 70 18269559334399575335 20737093 15 17983822724862979391 20764821 26 18267306606640423420 20905425 154 18267591392847294518 238 59 17973696135647904037 3052486 1 18189887790106546352 35225 105 17022900194279638963 3524813 1 18187929426278691991 6287921 2 17983872085671916527 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.68 6 4.36 1.69 1.23 1.39 -0.11 -0.64 1.01 -0.82 0.36 -0.22 -0.09 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1033.47 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 351 398 43 99 92 278 208 111 97 322 71 63 31 109 228 391 287 116 4 330 343 388 171 206 394 374 211 120 181 89 375 185 70 339 376 110 48 383 285 223 46 79 118 360 299 52 201 32 318 76 214 33 355 229 393 56 125 231 3 29 146 153 103 135 225 321 238 139 45 137 72 315 312 82 143 217 64 347 345 121 95 199 107 159 160 93 49 168 244 288 381 380 179 205 307 293 259 101 36 105 87 83 145 311 215 204 27 342 262 182 55 247 96 261 138 40 85 341 248 286 369 158 148 187 202 68 112 268 249 91 210 119 74 260 140 325 2 62 124 346 358 236 226 357 169 373 86 349 35 218 334 378 104 30 296 75 88 382 340 279 242 147 251 239 157 203 354 50 20 197 11 328 209 337 309 306 191 314 377 69 173 16 219 313 284 41 90 175 254 290 320 276 180 295 289 134 390 310 392 128 25 184 350 14 167 9 149 317 114 227 192 170 123 297 338 291 232 142 73 196 98 395 368 324 222 53 189 163 161 28 234 389 272 220 301 132 108 366 122 263 305 332 237 162 65 12 58 323 250 359 5 216 24 275 155 362 257 331 207 241 194 274 66 270 400 195 150 19 386 255 127 166 253 308 327 384 335 21 136 303 292 230 363 165 316 61 18 302 100 371 42 154 200 129 356 37 131 174 26 294 245 34 130 224 152 329 22 235 176 57 133 298 94 267 265 243 151 172 77 81 8 281 7 365 282 13 164 6 54 336 372 283 47 271 67 367 106 353 144 344 193 117 361 213 326 300 387 51 233 396 364 258 39 17 240 102 277 264 333 113 252 126 246 266 10 348 23 84 156 379 221 385 352 38 280 186 178 399 188 60 44 397 269 319 370 59 190 212 304 273 256 198 15 80 78 183 177 115 141 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.29 10 -0.14 11 0.24 12 0.26 13 -0.15 14 -0.15 15 0.29 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.12 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.53 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.34 6 -0.34 7 -0.55 8 0.32 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 donor 1 7 donor 3 4 5 9 cation 3 4 6 11 cation 5 4 5 6 9 11 rings 6 10 13 14 16 17 18 rings 6 20 21 22 23 24 25 rings 25 0 0 0 0 0 0 0 1 6