54691645 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 17 16 16 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 11 11 12 13 13 15 16 16 18 18 18 19 19 21 22 22 23 23 25 26 27 27 27 25 12 14 14 18 15 36 21 27 17 20 11 17 28 19 20 32 24 12 13 15 14 24 16 17 29 20 30 31 21 22 23 25 33 26 34 26 35 37 38 39 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 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 -5.0229 2.3698 0.0946 4.5684 -0.166 2.942 -2.9841 1.8413 -1.4553 -1.1145 1.7557 2.6708 0.8018 1.0215 3.7135 3.8014 2.8305 -1.1767 -1.9489 -1.9895 -1.2939 -3.1019 -1.7918 -0.2567 -3.5999 -2.9449 0.4356 1.1588 4.5748 -1.8393 -0.7113 -0.6204 -3.6572 -1.3377 -3.3225 5.2198 1.3191 0.7908 -0.2271 -1.7804 2.0826 3.8567 0.044 -1.3158 -2.9092 2.4598 -0.9066 1.0262 1.2726 0.2891 0.5627 1.3229 2.366 -0.3308 -1.4901 -1.8385 3.4123 -0.2607 2.2546 -1.4071 -0.3759 -2.6684 1.2952 -1.6372 -2.7836 -2.5404 -1.0914 -2.2184 4.2677 3.1607 1.0269 0.4697 -3.6024 -3.7726 -0.6686 -2.2794 -3.1255 -3.1156 -1.3262 0.8836 0.0023 1.5256 1.9444 -1.8427 -0.0046 -1.5285 1.0569 -2.7569 -0.8295 0.166 -1.0113 -0.1375 0.5184 -0.1546 -1.2482 1.2257 0.7343 0.6868 1.1844 -0.0424 0.8577 -1.9755 -0.3688 0.0813 2.3591 -2.2569 0.0651 1.3884 2.1837 1.6388 -0.4219 1.1702 -0.166 1.6465 2.9513 1.5038 3.0145 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342873D00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.2665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18198913680726624056 10906281 52 18120387706790247281 11370993 70 18059851804921372902 11578080 2 15982529016044107177 12035759 4 18263352625941979083 12156800 1 16819322330377834222 12553582 1 18195269885958943995 12633257 1 18411425015963214240 12788726 201 18336559294971304721 13583140 156 17418082188189359592 14081887 123 18339919299716457120 14223421 5 18273500082778494856 14251757 17 18115849919702742063 15420108 30 17761489188981208649 192875 21 18336824298574264250 19591789 44 17401780622247119129 19930381 70 18200029680744606879 20600515 1 17894910762950594004 20642791 13 18412538816815399504 21285901 2 17970330715402347421 229495 10 17131823236444233270 23184049 29 18339091461496549352 23419403 2 17975661160094802148 23559900 14 18121493823966844224 238 59 17476930515544995163 3380486 77 17530959198706132074 35225 105 17832154818166569476 3797600 57 15983988209792248326 463206 1 18054224603426869311 469060 322 17200475728833335708 513532 50 17544427224462559183 5262128 65 18338812224245383242 5265222 85 17257975527174593950 57527452 28 16589121962185227264 81228 2 18188505570503359310 9709674 26 18341900692315102450 9925002 15 17685752658953645083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.8 6.9 4.42 2 1.99 2.26 0.41 -4.85 0.9 0.19 -0.59 -0.15 -0.61 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1108.533 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 4 22 163 74 169 18 155 1 328 70 146 286 39 101 339 221 25 61 17 3 56 359 192 27 68 153 195 370 189 323 372 63 107 335 352 268 278 138 267 350 65 2 203 376 72 156 84 301 40 57 173 392 223 91 297 12 234 385 358 20 95 15 354 121 373 7 181 168 193 106 344 309 253 342 83 384 179 242 388 269 69 188 190 158 378 115 41 326 331 322 102 262 271 46 161 199 88 308 176 26 264 177 321 51 379 194 81 16 143 64 33 279 319 160 144 8 183 13 272 202 135 167 239 113 377 10 283 44 315 92 24 99 333 162 349 300 150 343 266 31 35 345 75 225 174 5 184 348 14 222 249 172 247 364 340 100 48 73 117 294 288 347 133 336 166 230 89 45 52 148 49 38 313 76 260 23 250 60 312 293 374 36 104 263 165 295 123 214 338 11 157 128 299 178 122 32 182 375 164 371 287 270 334 273 208 245 137 80 180 274 207 290 368 233 191 257 341 105 261 314 186 320 204 317 265 151 306 9 139 285 198 391 28 302 228 337 159 296 318 332 149 50 220 42 380 241 134 289 6 21 238 127 109 304 93 129 281 361 201 246 236 114 235 98 120 387 78 365 369 329 240 205 386 126 211 363 292 29 54 79 367 215 53 390 251 355 37 254 356 324 219 277 136 87 47 353 185 255 58 307 382 231 360 19 94 206 280 298 227 62 196 256 110 383 77 258 282 366 85 141 175 209 276 170 213 66 325 103 311 132 381 275 67 210 284 147 55 305 226 86 248 244 351 224 90 171 259 197 82 232 71 218 357 252 125 330 187 291 112 389 217 140 108 327 229 34 43 303 243 131 362 59 124 346 97 116 216 310 152 118 154 142 30 96 130 237 316 200 145 119 111 212 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.56 11 0.06 12 -0.01 13 0.02 14 0.1 15 0.12 16 -0.14 17 0.62 18 0.29 19 0.12 2 -0.08 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.54 25 0.18 26 -0.15 27 0.28 28 0.37 29 0.15 3 -0.29 32 0.37 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.53 5 -0.36 6 -0.57 7 -0.57 8 -0.49 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 2 11 12 13 14 rings 6 19 21 22 23 25 26 rings 6 8 11 12 15 16 17 rings 27 0 0 0 0 0 0 0 1 27