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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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 8.3558 5.7797 2.0083 3.2 -5.4697 -4.932 -6.8884 -9.1014 -7.7321 3.7182 1.6273 0.2186 2.0714 2.6629 4.0068 2.2869 4.0452 2.3826 3.81 3.5136 5.1921 1.3675 0.2617 -0.9406 -0.836 -1.6248 1.2172 -1.4308 -2.8586 2.2634 -3.3615 -2.6568 3.445 -4.6354 4.0104 5.2446 -6.7593 6.1396 -7.5399 7.2789 7.2119 -8.7911 -9.8665 -7.895 2.7632 4.2286 4.8036 2.963 1.2711 5.0653 3.3642 1.602 2.1594 3.0708 1.1161 4.0803 3.7937 2.4487 5.3246 5.9934 5.3411 -1.0817 1.6598 0.7053 -0.8941 -3.3886 -3.0527 3.834 -6.6265 -7.2773 6.0016 8.1029 -10.726 -10.199 -9.5392 3.194 3.5425 -0.6093 3.6681 1.1104 3.1796 -1.2597 -1.5436 -3.3606 -4.4983 -2.1469 1.1974 3.5807 -3.0597 -2.713 -4.5093 -3.0807 -4.8167 -4.8459 -6.3316 -4.4935 -0.9522 -0.1469 1.6421 -0.6198 0.5151 2.0509 2.9427 0.6924 2.4714 1.9873 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2012.11.26 65.4092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.069 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11103572 95 18337392644035718745 11534866 41 18339367482466083595 11607047 403 18409167731402341210 11963148 33 18338241582823296943 12977781 61 17896587406619636053 13008946 335 18270962462082634368 13383668 1 18335135397796755359 13692114 37 18338523061356398942 14747281 78 13110956518622024318 15347590 135 18131073787438885897 18393751 57 18269549614678276340 19841028 212 18410304601890203083 21987483 16 18410015438405302019 2835447 4 18201449116334022155 4112364 45 17989480815129401488 4874694 18 18411981391413221469 50009960 94 18042400244970488675 5104073 3 18129400215447505305 6081469 158 13551457177325049224 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.21 25.28 8.19 2.54 55.91 12.66 -0.18 -5.01 22.42 -16.51 3.78 -4.38 0.48 2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1835.346 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 473.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 341 197 234 45 247 265 245 10 33 50 110 309 61 59 301 150 137 159 279 354 107 200 293 297 118 120 144 130 161 128 184 146 230 157 219 46 151 126 276 216 183 250 356 83 91 227 218 340 239 271 176 106 62 25 116 145 113 43 213 359 281 121 96 71 285 169 268 80 283 249 105 264 75 319 296 9 85 14 125 167 122 177 330 187 280 173 147 60 237 97 242 232 226 160 259 324 174 333 233 165 37 269 84 148 203 294 329 95 108 114 38 26 310 135 343 303 270 311 164 229 58 263 185 278 136 69 260 192 123 139 54 155 76 198 206 214 321 35 119 11 228 49 223 152 131 208 53 92 63 238 99 143 287 154 24 190 193 171 335 17 78 13 195 312 284 34 331 36 204 156 82 32 100 28 133 241 42 282 94 170 299 201 181 16 342 207 3 172 189 70 286 243 328 351 194 332 222 30 4 277 288 55 2 327 256 103 191 244 90 179 357 168 56 291 87 166 81 141 186 51 322 27 248 320 262 339 93 127 7 188 138 65 124 220 337 149 305 205 86 236 221 21 175 79 178 89 290 313 112 316 298 252 210 212 67 68 251 18 129 334 31 5 352 199 289 102 261 274 336 217 6 295 272 39 115 253 231 109 273 47 74 257 162 308 48 101 275 66 158 29 304 22 246 225 98 134 345 326 240 140 41 350 266 64 180 57 73 88 254 267 306 255 132 104 72 23 292 358 317 182 338 117 111 52 40 20 347 153 15 196 353 318 44 19 224 314 77 344 215 8 302 235 355 348 142 307 202 349 346 209 12 325 315 211 163 258 300 323 360 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.71 23 -0.24 24 -0.15 25 -0.15 27 0.44 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 0.09 32 -0.15 33 -0.15 34 0.63 35 0.14 36 0.04 37 0.42 38 -0.15 39 -0.06 4 -0.02 40 -0.15 41 0.16 42 -0.06 43 0.14 44 0.87 5 -0.43 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.23 71 0.15 72 0.15 8 -0.23 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 3 acceptor 1 6 acceptor 3 19 20 21 hydrophobe 5 12 23 24 25 26 rings 5 2 36 38 40 41 rings 5 4 13 30 33 35 rings 5 7 8 39 42 44 rings 6 10 14 15 16 17 18 rings 6 24 26 28 29 31 32 rings 44 0 0 0 0 0 0 0 1 2