11626560 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 50 51 52 17 17 9 8 7 7 7 7 7 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 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 22 24 24 25 25 25 26 27 28 29 29 30 26 27 28 21 22 7 10 15 13 14 40 17 20 23 23 50 51 11 12 31 13 32 33 14 34 35 36 37 38 39 16 41 17 18 42 19 20 21 43 44 23 24 25 45 26 27 46 47 48 28 29 30 30 49 52 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 22 4 24 25 45 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 50 51 52 -2.3827 -3.7086 -0.7524 -3.3546 3.145 6.8931 3.5334 -1.9139 -4.1774 4.1533 4.9524 5.1027 6.0043 6.1485 1.7967 1.2612 2.3767 -0.1389 -1.0806 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0.6549 -0.098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B1684000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.3737 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18409727358000667056 10290309 65 18336544915764182655 10670039 82 18338811099876237212 11135609 187 18191856839465633869 11434127 23 18131356272276593996 11607047 403 14977183915832518785 12107183 9 17898269642816021218 12156800 1 16194020168220539873 12596602 18 17168142360314732018 12788726 201 18261105331058923170 12978246 48 18333170561791283212 13402501 40 18200868590831067064 13560911 43 17824541005456488572 13561361 72 18195795487568401960 13947920 24 18410287008395734465 13994607 96 18341886385905400413 14251757 5 18337392742265519848 14394314 77 18341336617613746785 15001296 14 18044096976354223316 15347590 135 17895481460983638554 15463212 79 18187642475007838530 15513586 35 17608116439559749204 15776043 110 17678446469081309434 16989378 47 17125304288350052453 16992787 43 18338790101945423997 21049683 271 17903361742693019735 21095088 737 18269830930524159045 22907989 373 18129090126912819661 22956985 138 16819685409797109339 3117164 225 18045766911368400514 469060 322 18263943178964553051 4756261 7 17983606051662571913 50150288 127 16629417839008694817 550186 7 18342465867557754910 6299153 45 18261104120764082970 6700243 42 17622204503521196302 7808743 9 18335416876720468202 9980921 221 18126318331921087644 9981440 41 18115304458697816515 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.08 12.56 4.96 1.7 23.08 1.01 -0.29 -5.28 2.18 -4.04 -0.5 -0.99 -1.58 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 150 145 189 385 377 234 197 167 396 175 349 239 315 346 101 176 164 388 154 181 305 338 283 275 337 252 249 384 207 241 372 350 190 177 126 343 297 339 373 75 165 331 231 363 41 128 130 202 72 311 23 271 317 333 211 87 49 193 299 217 237 371 132 191 345 374 169 209 98 358 149 383 320 8 269 131 397 218 93 290 144 92 359 362 307 136 84 375 185 57 108 52 325 227 157 76 355 171 129 160 110 357 335 260 328 280 183 244 312 213 141 368 296 10 35 71 206 382 221 303 378 168 62 73 336 379 199 386 91 155 215 42 376 302 352 140 48 369 254 392 51 235 278 250 319 173 115 179 198 389 219 365 69 323 266 272 40 265 233 186 100 178 192 277 347 18 256 139 137 119 38 74 263 159 308 89 43 96 9 30 314 34 222 116 243 61 399 236 125 55 102 390 381 284 184 88 195 85 205 214 151 321 21 24 172 66 120 148 103 29 15 356 135 342 83 133 259 162 298 81 204 201 117 330 200 332 292 188 5 329 158 261 142 109 80 300 106 282 3 370 387 341 226 86 14 313 156 225 240 394 232 245 90 104 46 324 220 82 121 318 79 281 105 208 7 327 380 286 37 361 124 63 64 32 20 295 68 123 138 224 310 247 322 367 47 153 285 45 16 127 26 289 348 393 152 170 143 19 230 187 287 273 301 25 174 246 264 364 257 161 11 33 258 304 340 294 147 306 111 276 212 6 182 13 146 122 134 242 344 39 229 60 28 253 67 56 351 112 196 99 54 77 50 27 251 288 113 59 238 53 1 395 316 31 398 279 194 366 17 65 334 326 44 262 223 268 107 248 353 203 255 210 291 360 216 274 78 2 114 95 354 267 12 118 391 97 309 228 94 163 180 293 270 58 166 70 36 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.18 10 0.26 13 0.27 14 0.27 15 -0.3 16 -0.05 17 0.14 18 0.05 19 -0.15 2 -0.18 20 0.16 21 0.08 22 0.42 23 0.41 24 -0.14 26 0.18 27 0.18 28 0.19 29 -0.15 3 -0.19 30 -0.15 4 -0.36 40 0.36 41 0.15 42 0.15 43 0.15 44 0.15 49 0.15 5 0.31 50 0.4 51 0.4 52 0.15 6 -0.9 7 -0.71 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 4 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 5 5 7 15 16 17 rings 6 24 26 27 28 29 30 rings 6 6 10 11 12 13 14 rings 6 8 18 19 20 21 23 rings 30 1 1 0 0 0 0 0 1 2