4852411 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 44 45 46 47 48 49 16 8 8 7 7 7 6 6 6 6 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 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 23 24 24 25 25 26 26 26 27 27 28 21 22 10 18 7 10 34 12 18 37 20 22 8 9 29 9 30 31 32 33 11 12 13 14 15 35 16 36 16 38 39 19 20 24 21 23 26 25 40 41 23 42 27 43 28 44 45 46 47 28 48 49 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 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 44 45 46 47 48 49 3.2157 -2.2333 1.3719 -3.1124 -0.2278 1.8069 -3.5255 -4.6235 -4.8395 -2.4828 -2.1409 -1.0522 -2.9399 -0.742 -2.6399 -1.541 2.5151 0.8917 3.7033 1.5818 1.5112 2.9662 3.9381 2.2473 0.4015 4.756 1.0587 0.135 -2.6956 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2012.11.26 85.7117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17096936973724949982 10369192 42 16082237223603597468 10675989 125 17691098841460813733 11513181 2 17269188359539536261 12156800 1 12602637754040912827 12422481 6 17691394218544632777 12553582 1 18115298973977281976 12633257 1 17530962441131868451 12788726 201 17984980646980193791 13965767 371 17768501938114038619 14790565 3 18115606949066440732 15274700 242 17894914075062001672 15297060 5 17560523885187039723 15403338 16 17460593611524538529 15420108 30 18057318384581584637 15664445 248 16690175013666916599 16752209 62 17988633134334516807 1979834 28 17840869569352109905 21133410 90 17338661199446669493 21315764 21 17315882633737251894 21756936 100 18263938781334694994 21860390 5 18117285752817883387 22149856 69 17488189189630919609 23558518 356 18121785198858807784 238 59 17681244948884296806 445580 8 18339077069129543400 513202 73 17037232027695792410 57100710 29 18342443846806435347 70251023 43 17552926534659336414 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 7.8 5.07 2.36 2.01 0.26 0.45 4.91 -0.66 1.12 1.17 0.36 -1.6 -4.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.839 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 168 175 145 80 375 322 324 137 124 307 189 290 178 44 250 50 242 269 97 300 188 82 347 90 143 144 224 264 112 136 222 45 135 357 117 326 345 293 321 208 47 192 329 176 210 5 284 313 184 294 198 185 373 29 105 39 18 283 118 32 359 343 238 103 288 87 261 296 230 36 330 3 8 173 17 335 6 295 48 204 206 201 353 102 193 1 212 195 225 43 54 21 57 227 356 235 33 126 362 79 122 107 249 234 120 183 245 319 374 113 292 132 114 203 25 364 360 31 268 200 239 312 276 301 28 180 226 323 4 260 139 7 156 367 56 15 243 92 219 190 221 327 63 164 369 246 304 53 42 197 110 275 202 55 263 361 354 352 236 74 181 34 303 94 131 241 157 240 127 244 207 171 169 342 149 13 211 334 231 121 213 377 259 11 167 370 291 194 88 141 311 70 256 58 138 328 12 115 20 170 129 340 27 187 305 116 237 38 267 262 147 270 160 281 346 318 60 358 146 196 232 297 109 166 152 123 325 298 62 338 35 376 71 229 91 10 155 75 217 314 365 125 77 30 162 255 182 69 215 46 140 289 351 142 86 159 252 177 341 220 78 279 309 366 266 223 165 37 61 85 331 22 172 64 100 320 153 344 355 233 59 251 306 41 111 199 339 119 133 209 24 65 128 265 274 148 106 84 299 40 248 277 214 337 99 163 378 186 253 332 310 16 315 179 286 317 280 98 130 350 271 89 348 258 247 14 108 174 254 333 67 23 26 73 205 68 372 287 272 371 49 363 19 273 52 158 216 154 218 134 257 285 101 151 93 95 278 228 66 316 9 96 302 191 336 150 81 51 368 282 349 76 308 104 72 161 83 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.33 10 0.54 11 0.09 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 0.57 19 -0.14 2 -0.57 20 0.31 21 0.29 22 0.41 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 0.1 3 -0.57 30 0.1 31 0.1 32 0.1 33 0.1 34 0.37 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.58 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.55 6 -0.62 7 0.05 8 -0.2 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 11 12 13 14 15 16 rings 6 17 20 24 25 27 28 rings 6 6 17 19 20 22 23 rings 28 0 0 0 0 0 0 0 1 5