7309202 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 53 9 8 8 8 7 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 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 16 16 17 18 19 19 21 21 21 22 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 18 15 27 30 20 8 15 35 14 20 40 8 9 31 32 33 34 18 19 12 13 21 13 16 20 17 22 36 15 23 17 37 38 24 25 39 41 42 43 44 45 46 27 47 26 48 26 49 50 28 29 51 30 52 53 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 14 6 15 23 27 47 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 53 -2.1182 -0.6725 3.5812 -0.9579 -1.39 1.1154 -3.7429 -2.7379 -3.8249 1.9608 0.6008 1.3972 1.5625 0.8839 -0.4581 0.0372 0.4352 -2.9947 -4.7338 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-0.8625 0.6293 0.5231 1.2768 0.9003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006F879200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.1592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17760071926813927191 10439779 11 18341624672305768273 10930396 42 18046316701367544626 12160290 23 17037291418186120501 12166972 35 18343293778417780251 12788726 201 17972895669887881330 14068700 675 18130213862398848657 14081887 123 17617386082173037190 14784336 7 16470906045453855406 14790565 3 17975700807650080996 15463212 79 17476641348440320945 16993438 75 17690268323243979928 17492 89 18263647436634531763 17980427 23 17988083284152557067 19319366 153 17548415259862162847 20600515 1 18127704737655540355 20739085 24 18044927124770618044 21033648 29 17703213019456536523 2132832 1 18128235956776389719 23559900 14 18408881867475521273 3380486 145 17978803311409010769 3493558 16 18131351882175764048 4409770 3 17827912923675847413 469060 322 17769621279573963606 6004065 56 18267576902503526077 653340 110 17545603353120195745 79837 15 17111849826157646546 9777508 108 17186160869007682410 9981440 41 17615409598611534099 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 582.54 8.83 7.41 1.5 1.32 8.94 -0.01 -6.51 -3.89 -7.76 0.68 0.46 0.05 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1256.082 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 130 99 272 261 127 207 258 320 308 232 244 196 118 96 264 249 95 223 267 311 326 218 83 146 215 89 115 191 250 270 164 85 301 203 128 273 229 219 187 268 37 290 228 144 68 212 312 140 328 141 174 299 247 237 202 255 210 204 126 17 306 293 63 213 224 26 152 74 188 136 234 205 286 300 160 263 222 137 276 94 279 195 133 44 61 315 235 288 287 91 97 333 208 24 336 150 277 262 201 110 269 49 117 194 297 282 316 156 106 180 119 13 274 280 121 256 155 233 70 226 260 325 225 331 220 209 62 305 23 289 40 253 145 296 216 21 27 214 76 240 122 100 246 338 259 206 185 192 189 12 319 186 190 162 285 84 298 129 236 102 104 294 98 66 321 332 58 108 307 239 251 184 131 8 230 158 10 221 147 123 113 157 322 248 114 69 217 135 198 314 30 47 323 167 193 181 178 71 318 163 245 73 243 77 154 159 339 134 149 175 275 103 271 78 265 54 284 309 101 295 42 41 177 88 148 197 33 55 183 302 304 9 105 227 48 82 173 43 266 5 92 334 238 75 310 241 57 200 313 4 11 292 278 45 324 330 6 59 169 211 116 335 31 53 60 254 72 151 87 93 64 257 179 281 166 18 29 252 171 80 120 176 242 182 2 36 46 199 124 67 25 107 231 79 329 112 34 161 50 86 81 7 39 317 109 153 28 138 14 52 19 172 165 291 56 38 170 90 132 32 139 327 3 111 303 51 22 125 35 142 337 65 168 16 283 15 143 20 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.19 10 -0.14 11 0.09 12 -0.14 13 -0.15 14 0.12 15 0.62 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 -0.57 20 0.54 21 0.14 22 0.14 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.28 30 -0.01 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 27 28 29 30 rings 6 10 11 12 13 16 17 rings 6 9 18 19 24 25 26 rings 30 0 0 0 1 1 0 0 1 4