3559421 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 16 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 16 16 17 17 18 19 15 19 11 8 11 26 10 14 15 15 36 7 8 20 21 9 22 23 24 25 12 13 11 27 28 16 29 17 30 19 31 18 32 18 33 34 35 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 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 2.1646 2.2859 1.315 3.0571 1.8873 -1.0319 -1.5283 0.1457 -2.7138 3.3889 2.2933 -2.5028 -3.9957 3.419 2.3647 -3.5993 -5.0923 -4.8942 3.0369 -0.7498 -1.8576 -1.7875 -0.7156 0.4055 -0.1228 1.4033 4.3268 3.5469 -1.4981 -4.1604 3.9705 -3.445 -6.1005 -5.748 3.23 1.4381 2.9005 -2.0993 -2.0675 0.4885 0.8449 -2.0038 -0.9843 -2.857 -0.1748 -0.9078 -1.7532 1.0214 -0.6396 1.276 1.2034 1.7703 0.1093 1.3142 2.5588 -1.4733 -2.6736 -1.505 -0.2978 -3.5834 -3.412 -1.7192 -1.1404 -1.1863 1.3839 -1.5777 0.8092 2.7084 -0.2461 1.8972 3.3058 1.6545 0.4812 -1.6238 0.4876 0.0403 2.1574 -0.2931 0.7408 0.1747 0.2792 0.1661 -0.4452 -0.3898 0.5313 -1.0461 1.0163 -0.8168 0.1044 -0.5697 -0.9948 -1.2119 -0.5646 1.6721 1.0099 -0.603 1.0797 1.4377 -0.3533 1.215 -0.5884 1.0536 -1.8496 -1.342 0.2963 -0.9024 -1.7509 2.5991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00364FFD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.7123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18265052620672683357 10764073 3 17914865770246583128 10871710 139 17400932288912578919 11221954 11 18264212585267816618 11370993 70 18338796831145930156 11595378 159 15792012200199373725 11615756 256 18408609149625897073 13402501 40 18335138670018723700 14026960 21 18335143119931798843 14251764 38 18336547123393002357 14251764 75 18194699274133052729 14468879 13 18115593793343320697 14957384 54 17749935726453269293 151778 21 18337680805384842217 17093844 170 18193265309132940736 1813 80 13973957714980283779 19930381 70 18410009953425940629 21860390 5 18200033928240331974 21864079 5 18262517129626369876 23227448 37 18412543241090721847 23559900 14 18190175694449105267 238 59 18273220823783064256 3524813 1 18334294219260473532 44154327 71 18335142041536246580 474 4 18409166602084301075 5048184 11 18265898136403436205 5281201 14 18339928112878539535 54672768 99 18335138661465952684 7808743 9 17973732660018471660 8509985 295 18042675118603226842 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.05 9.37 3.35 1.23 9.28 0.28 0.21 -4.45 -1.17 -2.44 -0.49 -0.89 -0.21 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 760.204 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 92 294 7 361 91 146 328 39 366 154 46 335 244 159 323 160 109 333 94 345 15 221 26 210 266 313 60 343 280 317 225 232 105 72 332 79 318 233 74 100 11 358 309 43 171 299 297 357 9 321 118 362 174 64 145 216 147 327 34 322 285 17 106 129 319 224 110 208 354 53 175 97 272 275 239 161 1 356 36 141 113 55 251 360 10 304 49 35 185 238 242 114 314 201 205 303 331 71 276 155 170 249 228 312 305 78 367 122 265 142 222 324 124 254 245 4 290 301 177 82 236 326 125 259 66 337 56 41 61 329 85 187 52 355 189 243 203 262 231 247 182 164 310 193 80 173 359 107 364 112 339 300 131 274 263 209 33 338 136 204 257 240 306 178 198 325 8 200 234 54 130 341 47 77 241 289 30 59 347 151 44 246 144 273 307 363 252 281 190 48 287 89 128 90 13 348 226 18 342 57 63 156 330 12 132 139 96 279 138 99 235 134 207 149 20 167 95 202 111 353 308 93 68 253 311 101 16 6 76 213 27 196 315 87 199 58 344 206 120 350 25 219 115 256 284 37 352 86 264 183 286 135 188 70 277 168 268 184 38 157 261 180 143 215 116 291 108 126 163 176 269 14 230 123 152 365 229 270 220 5 260 186 102 28 148 282 3 296 340 21 19 169 295 271 334 258 51 179 65 248 32 117 24 50 83 103 218 172 22 250 119 292 211 316 162 351 88 214 194 104 42 223 165 283 127 140 137 255 73 346 40 153 320 62 181 195 212 217 150 227 191 349 166 75 23 293 29 288 69 298 121 267 302 237 84 67 133 197 81 192 278 336 98 31 45 158 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.24 10 0.43 11 0.57 12 -0.15 13 -0.15 14 -0.05 15 0.64 16 -0.15 17 -0.15 18 -0.15 19 -0.05 2 -0.57 26 0.37 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 4 -0.52 5 -0.85 7 0.14 8 0.3 9 -0.14 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 6 1 2 acceptor 1 3 donor 1 5 donor 3 4 5 15 cation 5 1 4 14 15 19 rings 6 9 12 13 16 17 18 rings 19 0 0 0 0 0 0 0 1 2