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2012.11.26 94.0488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18272084989981213746 11101153 10 18410575127913906436 12633046 712 17058925538213662910 13631057 29 18202278121968102955 13673619 4 16988559160595004747 14068700 675 18201154472829195575 14118638 360 18060416894280373030 14556957 393 18409448094309642069 14784336 7 18120381113988691100 15264996 74 18264757792732951157 15513586 35 18192455123613748664 15705408 1 17905301272988360397 15876981 60 18408325480010667165 17686467 74 18271799181566747760 21120745 212 18273500083284962433 21344244 246 17978503462704314157 21716022 299 17911520119492921685 21796203 349 17980504548451660155 21927370 108 18337684108858407987 249057 25 18335143098831443934 3552219 110 17988369277455982387 376196 1 16817989383732048961 4353968 344 18410851032903739894 45266715 3 17764873889003031092 6371009 1 18259701203718706132 6608658 132 18337402620342050678 6677587 24 16020247531224654917 6700243 42 17844555307772799644 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 687.5 20.24 5.92 2.05 37.13 7.65 0.42 -14.94 -5.78 -10.53 -1.78 -2.36 0.77 -4.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1437.576 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 388.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 346 338 119 83 261 272 87 173 343 333 134 154 196 255 249 79 260 335 197 125 284 21 308 64 38 98 73 189 292 95 155 177 39 319 303 245 109 281 26 63 153 106 53 222 285 227 48 334 259 52 37 147 325 158 320 201 274 289 206 60 159 354 81 214 276 315 84 46 186 348 268 122 66 212 19 130 110 302 297 57 322 171 205 304 114 238 223 299 174 329 40 306 11 204 310 55 41 194 199 176 101 263 56 355 280 78 239 243 8 283 246 15 105 92 311 324 100 126 152 108 224 342 161 72 300 7 233 264 137 136 270 49 35 168 45 326 88 219 180 183 44 218 24 121 80 62 123 141 107 291 138 336 209 216 97 162 29 312 96 34 352 345 213 157 42 58 139 207 244 296 142 61 22 277 337 293 237 160 286 111 262 175 258 332 127 220 140 188 70 1 74 31 47 128 225 305 195 20 307 28 353 265 102 271 67 12 228 149 36 217 254 165 163 30 43 178 226 170 86 115 132 210 229 278 301 341 116 91 143 117 120 4 321 331 257 179 323 356 182 169 252 65 236 17 18 51 148 350 290 279 288 314 250 185 71 9 318 131 16 253 23 59 347 215 150 187 77 89 340 27 68 2 103 167 208 90 330 124 191 193 166 241 282 202 50 266 234 275 298 133 118 146 85 3 151 6 269 349 256 76 10 328 221 316 135 145 248 240 14 339 294 172 267 113 104 232 112 309 32 230 251 94 273 82 327 129 181 287 93 295 235 75 247 351 164 25 203 200 231 317 156 54 69 33 190 99 144 242 184 344 13 211 313 198 192 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.57 10 -0.23 14 0.3 18 0.3 2 -0.57 23 0.36 24 0.57 25 0.57 27 0.32 28 0.46 29 0.05 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.08 35 0.28 36 0.28 4 -0.36 5 -0.66 6 -0.73 60 0.37 66 0.15 67 0.15 68 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 28 cation 5 18 19 20 21 22 rings 5 7 8 9 10 28 rings 6 11 12 13 15 16 17 rings 6 29 30 31 32 33 34 rings 36 1 0 1 0 0 0 0 1 2