5312508 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 8 8 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 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 12 13 14 14 14 14 15 15 16 17 17 18 18 18 18 19 20 20 20 10 45 10 4 5 21 22 6 23 24 7 25 26 10 27 28 8 29 9 30 11 31 32 13 33 13 15 34 35 36 16 17 37 38 16 39 40 19 41 19 20 42 43 44 46 47 48 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 7 5 29 8 9 30 1 1 11 9 33 13 12 36 1 1 15 12 39 16 14 40 1 1 17 14 41 19 18 44 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 -5.0658 -3.9927 -0.4433 -1.6359 0.7812 -2.8525 1.9402 2.8441 2.8063 -4.0064 4.0567 3.0165 4.1461 0.624 2.9528 1.8851 -0.3331 -2.3681 -1.6663 -2.6888 -0.7188 -0.2071 -1.9027 -1.3424 1.039 0.5388 -2.5836 -3.1909 2.0299 3.6401 2.7652 1.9024 4.987 3.2264 2.0687 5.1439 0.8333 0.1923 3.8161 1.9168 0.0735 -1.7839 -3.3006 -2.2847 -5.8082 -1.7825 -3.2242 -3.3255 -1.061 -0.6915 -2.6836 -1.9698 -2.6537 -1.9198 -3.3794 -2.7962 -1.3446 -1.1648 -0.6312 1.1183 0.418 2.4048 2.5701 3.1431 2.3831 2.2702 2.3231 3.665 -3.7217 -2.2008 -2.4749 -0.9476 -1.6281 -3.1565 -1.4202 -2.9371 -4.4432 -3.4079 -1.2977 -0.8317 -1.0077 1.073 0.5937 0.8052 1.3825 2.9101 3.1906 4.2081 2.3786 1.7188 1.7076 2.3073 -0.5652 4.2567 3.6004 4.2088 0.6697 -1.2995 0.1651 -0.4792 -0.7525 0.4401 -0.1339 0.6676 1.044 -0.1707 0.6194 -0.9101 -0.2131 0.3808 -0.5371 0.0388 -0.7754 0.6855 -0.6392 1.1994 0.3901 1.1214 -1.4161 -0.7493 -1.0345 -1.6977 1.3776 0.6645 -0.3374 1.0854 2.1407 0.7183 1.0429 -1.9874 -0.7991 -0.4158 0.7106 1.2518 -0.7652 0.2549 -1.7843 1.4306 0.5621 -1.5327 0.2632 1.3629 2.1522 0.4931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510FFC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18340495460551645320 11513181 2 18059576823856034935 12038231 1 17761770672199187198 12788726 201 18200326527166936429 13122387 1 17762051047695853622 13140716 1 18122624117778009882 14178342 30 18340194203515082976 14251757 5 17254297016107788412 16760501 71 18265343966186471243 17093844 170 18194395826198081520 19734167 9 17839151071136936146 19930381 70 18265329689160998615 20621476 13 18193831780716302214 20621476 7 18411425020157863491 3014063 31 18410292557524960332 338550 245 18336555910616371925 5282274 181 18050008796561448380 6433294 58 18409164428583007516 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 8.23 5.7 1.06 3.54 1.26 -0.01 -1.73 -0.79 0.2 -0.39 0.2 0.19 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 755.513 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 245 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 134 29 267 221 358 127 188 232 249 218 230 58 303 311 339 96 360 12 163 362 128 164 283 296 28 285 342 5 203 262 154 280 237 327 359 201 352 39 219 103 378 68 294 25 281 377 125 357 254 340 300 121 90 186 268 240 276 200 351 4 286 322 183 41 150 138 85 69 23 78 175 251 95 324 136 17 284 321 140 133 173 274 61 316 293 147 261 165 36 146 289 332 185 155 34 243 67 282 94 259 111 277 295 379 370 238 115 292 174 263 135 347 306 122 120 245 212 380 304 124 231 11 270 46 208 2 309 105 113 119 330 373 118 301 364 181 162 265 92 338 199 308 64 299 9 279 271 168 343 255 202 42 177 65 37 257 331 170 334 98 253 367 317 369 328 112 196 239 225 53 314 266 250 233 152 132 73 252 24 291 160 313 55 108 27 182 205 207 228 320 215 236 114 99 6 19 145 214 246 344 375 227 100 16 209 18 38 229 382 158 72 345 77 130 383 217 258 206 235 275 381 298 307 117 104 179 143 172 348 241 3 166 180 302 290 169 187 355 71 110 288 51 63 336 326 62 354 79 109 310 216 220 256 191 371 116 325 323 76 287 52 171 222 278 353 139 54 8 156 349 159 361 107 193 223 50 211 337 376 272 56 224 244 273 319 153 356 149 14 137 167 234 101 74 346 195 305 242 86 129 32 374 43 151 210 226 70 333 161 142 176 91 178 260 192 372 106 80 247 198 93 318 81 82 66 126 22 315 30 297 264 197 148 59 21 13 40 87 89 44 335 7 213 157 83 141 184 60 368 20 248 31 341 57 35 26 45 102 75 204 84 365 97 350 144 131 48 189 49 269 363 123 312 15 329 194 33 366 47 88 190 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.65 10 0.66 11 -0.29 12 0.28 13 -0.29 14 0.28 15 -0.29 16 -0.29 17 -0.29 18 0.14 19 -0.29 2 -0.57 29 0.15 30 0.15 33 0.15 36 0.15 39 0.15 40 0.15 41 0.15 44 0.15 45 0.5 5 0.14 6 0.06 7 -0.29 8 -0.29 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 10 anion 5 3 4 5 6 7 hydrophobe 20 0 0 0 4 4 0 0 1 1