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-2.3004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7017100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1673 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.894 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11991303 11 17323244083762372052 12156800 1 15317354026266837740 12539773 59 16884416438130394440 12553582 1 18049173171919247928 12788726 201 17903645077021076844 13615921 28 18114739343738415050 13911987 19 17684657906039350285 14081887 123 17763732197049001642 14114206 34 17898031048011695174 14508693 111 18188486857494855610 14674994 50 15945103620784474718 14705955 166 16553959331099833512 17138139 8 16192539336706586495 17809404 112 18055053394422505271 19026451 147 18339912813957754407 20567600 347 18049716614168238132 20600515 1 17393276045840993945 20775530 9 18334588914183600557 21315764 21 15937251062782636699 21421861 104 18339376183653451113 21452121 199 18411692175829757728 238 59 18264773335960391166 238918 7 17398135101725948322 35225 105 17184172385133409130 4017518 198 16174514440997046870 463206 1 18265326386299525723 469060 322 16549111726303843378 5265222 85 16107578376700980894 613672 6 18198888237271914823 66674814 147 16174538226510478699 6669772 16 17905884026873192816 70251023 43 18341623611422472655 86090 222 17394197724632787435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.99 8.65 5.7 2.43 7.26 4.44 -0.37 -7.03 1.69 -5.1 -1.07 -0.45 -2.21 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1173.364 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 71 107 50 105 263 339 77 298 200 197 314 30 328 133 122 178 98 115 47 127 165 317 48 3 312 216 10 255 267 22 58 74 129 270 295 213 147 189 154 202 266 296 309 294 275 245 244 23 176 172 199 60 86 237 35 91 280 82 171 169 227 42 32 240 141 333 95 76 282 87 59 180 251 177 253 318 241 18 162 155 150 146 41 119 131 4 278 242 14 2 223 100 99 26 208 291 93 130 336 51 88 102 114 231 117 182 38 306 20 83 46 118 274 128 164 179 311 139 222 113 235 250 70 39 181 6 135 321 167 193 338 301 75 103 116 159 143 320 44 288 289 313 303 337 214 81 40 186 195 123 188 73 232 225 212 174 43 34 90 218 80 55 248 308 112 175 258 94 161 151 5 124 21 190 49 11 279 322 319 300 144 246 152 53 65 27 316 108 305 233 33 29 78 84 257 331 120 249 269 17 281 68 36 79 271 126 261 277 145 325 62 111 97 110 12 85 230 24 315 64 7 260 206 166 31 299 149 324 173 184 37 268 335 264 96 136 8 15 293 194 285 183 252 198 148 125 45 284 158 239 259 56 168 66 157 254 72 28 191 160 25 192 67 52 121 210 185 203 61 89 273 332 217 204 226 297 109 106 153 196 137 304 201 187 16 265 215 140 219 334 205 323 310 134 229 247 238 327 69 243 290 287 101 256 272 207 104 211 283 156 330 221 286 329 163 92 63 142 19 220 326 170 228 236 307 209 292 234 57 13 262 9 276 138 54 132 224 302 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.5 10 -0.58 13 0.3 15 0.3 16 0.36 17 0.72 18 0.2 19 -0.15 2 -0.08 20 -0.02 21 -0.03 22 -0.17 23 -0.15 24 -0.14 25 0.37 26 0.14 27 -0.15 28 -0.11 29 0.06 3 -0.57 4 -0.65 41 0.42 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.65 6 -0.66 7 -0.91 8 0.6 9 -0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 acceptor 5 2 20 23 27 28 rings 5 8 9 18 19 21 rings 6 6 11 12 13 14 15 rings 6 8 10 21 22 24 25 rings 29 1 0 1 0 0 0 0 1 1