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0.4301 2.5115 2.8125 3.8579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010FED7E00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.2431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18340758339021376984 10462385 53 15719685281119597897 10670039 82 18343018853550837988 11007060 377 16877950434203038434 11434127 23 18335702697977769071 11488393 25 18047185543281718609 12106331 60 18411134719223579094 12373685 5 13984654889492576368 13560911 43 17968093157669040884 13690498 29 17917705773904769220 14040222 275 18128836294255767636 14118638 360 17821450149648651338 15461852 350 16587746447517281254 17686467 74 18409730682157842956 18393751 57 17546460981387743569 19611394 137 18189065354786789555 21796203 349 18195269903914708475 21927370 108 18336561464024831981 249057 25 17970051268008798906 2747138 104 18412824703182127680 3418910 222 18263945331397692548 3552219 110 18115888410951839141 70634741 139 17458064897609939903 9831232 110 13038920958051388884 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 814.95 23.16 5.76 3.06 34.27 11.66 1.09 -21.12 -0.34 -8.75 3.08 -1.49 -0.7 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1728.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 453.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 6 236 153 287 259 314 109 38 136 9 224 129 239 258 317 119 84 281 13 197 124 161 154 190 90 194 67 144 126 234 214 176 46 311 81 233 228 303 120 284 270 248 26 10 59 271 222 182 320 175 135 205 76 306 30 242 282 257 110 62 304 111 158 65 58 207 209 264 268 312 121 244 210 87 82 293 274 299 240 180 107 208 56 177 167 322 36 199 237 11 166 263 122 168 319 149 313 89 185 186 80 75 223 157 266 289 17 131 232 20 216 201 226 171 159 318 265 60 156 321 296 245 285 250 179 102 215 200 183 252 267 170 298 307 112 202 256 69 147 315 173 40 300 260 66 276 47 116 191 164 211 34 255 246 108 172 297 104 278 1 151 220 4 150 74 18 225 195 262 280 16 294 196 113 96 273 247 73 37 269 105 219 310 217 88 140 70 181 169 213 302 103 290 301 97 275 218 114 31 253 229 231 254 251 187 125 91 57 295 212 288 261 178 5 193 22 189 99 146 127 174 94 230 118 204 83 138 133 308 42 279 77 100 277 68 117 95 92 238 292 227 309 192 272 221 163 291 39 160 198 145 7 3 137 98 41 61 53 148 106 101 249 123 235 72 25 32 203 43 286 134 283 155 24 142 241 305 165 128 316 27 184 141 78 188 63 15 12 48 152 139 143 93 28 130 243 115 44 52 19 162 33 45 54 35 206 50 64 86 29 8 49 71 85 132 55 23 21 14 51 2 79 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 51 1 -0.18 12 0.27 13 0.27 14 0.42 15 0.27 18 -0.14 19 0.3 2 -0.18 20 -0.14 21 0.3 22 0.28 23 -0.15 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 0.54 29 -0.15 3 -0.56 30 -0.15 31 0.06 32 -0.15 33 0.18 34 -0.15 35 0.09 36 0.18 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.57 58 0.37 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 18 23 24 29 30 32 rings 6 20 26 27 33 34 36 rings 6 3 8 14 19 21 22 rings 6 35 37 38 39 40 41 rings 6 6 9 10 11 12 13 rings 41 1 0 1 0 0 0 0 1 2