4244875 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 16 8 8 8 7 6 6 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 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 20 21 22 22 23 24 24 25 25 26 26 27 29 29 29 12 15 7 8 28 29 28 13 15 7 10 11 30 31 9 17 14 16 19 32 20 33 13 24 25 21 34 21 22 35 23 36 19 20 28 37 38 39 23 40 41 26 42 27 43 27 44 45 46 47 48 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 14 9 34 21 15 39 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 43 44 45 46 47 48 1.5831 -3.1089 3.3562 2.9398 0.8784 -1.538 -2.9815 -3.8831 -3.3698 -1.1937 -0.5579 2.8305 2.2586 -1.9513 0.4218 -4.1674 -5.2282 1.1367 0.148 0.7838 -0.9359 -5.5126 -6.043 4.2155 3.1049 5.0305 4.4846 2.536 4.7627 -3.3231 -3.6001 -1.9537 -0.8169 -1.7577 -3.7674 -5.6587 0.4062 1.5309 -1.1885 -6.1473 -7.091 4.6487 2.689 6.1053 5.1341 5.1058 4.9867 5.2784 0.9391 -0.6352 -2.1128 -4.0371 2.4142 -2.2646 -1.9817 0.1984 1.3477 -2.9332 -1.8567 1.768 2.5096 1.7063 1.6192 2.1873 -0.12 -2.7912 -3.1974 -2.1209 1.285 1.8689 0.7153 1.7623 3.2717 2.525 3.2707 -3.0648 -2.2732 -2.6459 -2.1837 -3.2549 -1.3418 2.3514 3.0896 -1.0095 -3.7175 -1.8029 0.636 2.5196 0.4689 1.1812 3.8578 2.5339 3.8578 -3.2161 -2.2365 -1.4468 1.52 -1.2723 -0.231 0.9619 -0.4749 -0.5255 -0.8214 -0.5204 0.0591 0.6439 -1.4233 0.6656 -0.3725 -0.1232 0.4644 0.8214 -0.3333 0.0231 0.9191 -1.1483 0.669 1.0083 0.431 0.8973 -1.2067 0.0572 -0.9818 0.3103 -0.0169 -1.6235 0.0623 1.3504 -2.3444 -0.9774 1.2764 -0.7858 1.838 -1.8708 1.5064 1.6028 0.5745 1.7056 -2.0214 0.2188 -1.6253 -0.4525 1.0532 -0.5131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040C58B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18194977445983461774 1100329 8 18339925917934376106 11513181 2 18059574736850101702 12156800 1 17245868039672931223 12422481 6 17980162398049017970 12788726 201 17617383221693163292 13140716 1 18341052913711786107 1361 2 18335987493633689840 13941206 138 18190179186151736006 14020679 6 18041284287670207330 14117953 113 17260746248678002300 14251757 5 17471862879865115236 14659021 117 17120557923900612420 14713325 29 17974292324137275939 14790565 3 18341335487735758001 14849402 71 18335987471805574498 15439362 3 18335985285319230232 15927050 60 18340491174164078758 16752209 62 17981599674172969208 17492 54 18192453895611115614 18785283 64 18335984177195938715 20642791 178 18127418856575446017 20691752 17 18187638094441824815 21360443 120 18335143137222366508 21796203 349 17691163385654182714 25147074 1 18060128826960567797 3027735 51 18125160690966106746 3298306 158 18342177829269316649 338550 245 18411134745035782224 3411729 13 18341621387088167025 3680242 22 18196375809983923363 392239 28 18338248064029271019 5265222 85 17978238475870474988 6669772 16 18334860528121017194 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.07 11.21 5.47 1.22 6.59 3.18 -0.03 -7.76 0.52 -5.79 0.1 -0.15 -0.03 -1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1256.412 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 181 308 216 174 58 279 113 335 287 261 354 361 74 146 353 271 259 246 203 301 297 262 292 11 171 289 83 378 27 226 256 209 2 348 283 206 51 352 291 230 116 366 342 91 368 225 120 305 50 337 142 238 358 316 160 217 349 264 371 163 165 76 48 200 34 310 370 236 332 155 188 277 192 108 70 231 173 150 306 20 190 367 270 158 330 247 131 374 210 151 275 194 143 37 314 138 344 341 219 267 129 164 318 350 24 339 249 145 340 87 311 365 67 104 96 338 254 313 133 252 196 295 299 224 260 106 281 333 189 184 218 84 109 45 86 329 147 162 222 59 66 135 312 191 215 325 78 326 375 153 159 79 220 42 140 324 204 97 268 62 253 212 71 73 343 280 233 293 77 111 40 28 90 57 180 323 139 152 13 167 355 198 80 282 154 110 296 31 16 227 263 179 331 95 99 126 334 377 82 52 122 144 248 359 345 228 125 141 25 273 265 123 307 98 38 124 185 5 134 183 182 258 119 229 81 376 53 242 304 357 244 243 266 88 245 320 41 55 92 360 15 309 149 22 362 166 17 269 49 72 251 112 56 363 328 221 19 94 187 300 276 10 14 207 201 33 239 205 250 286 118 235 43 61 356 127 237 284 32 336 136 128 294 30 107 85 115 302 369 101 8 26 288 351 100 178 47 272 114 148 103 130 317 161 156 21 298 35 322 172 23 132 102 208 89 257 68 29 255 4 278 18 232 93 36 202 169 64 214 186 321 175 211 137 303 65 199 63 12 241 240 46 7 193 373 3 234 157 274 319 6 44 177 168 195 170 9 105 327 213 197 75 60 347 372 54 121 285 346 315 39 223 364 69 117 290 176 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.08 10 -0.15 11 -0.15 12 0.04 13 0.23 14 -0.18 15 0.33 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 0.28 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.14 7 0.42 8 0.08 9 0.03 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 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 12 13 15 rings 6 12 13 24 25 26 27 rings 6 6 10 11 18 19 20 rings 6 8 9 16 17 22 23 rings 29 0 0 0 1 0 1 0 1 1