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-1.6952 0.782 0.0409 -1.0661 -1.3065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005788B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.6967 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 10556698 54 17320099110727834781 11477941 20 17909003010902017102 11513181 2 18272934886382929636 11621639 179 17609209057744020901 12107698 1 18196664986749339769 13009979 54 17774433872608399563 13590594 115 17977955583348133496 13690498 29 17047975360417001678 13911987 19 17906172107266413709 14508225 48 18123753050401404774 14713325 29 17974298916853962363 14790565 3 18193850464468260992 15198563 99 17546176199279537508 15439362 3 18410016511445551392 15775530 1 17753362981807873586 16087824 20 17472712329443377169 16628084 112 17546446039523249806 21033648 144 17898005973987858908 21344244 246 18340481261759400174 21814621 53 15213593226366687650 23559900 14 18410862032108743530 24771293 8 18272079445758813562 24771750 20 18118993449184669934 3388396 114 18271517684883975253 340366 18 17986387798588972023 4017518 198 18129663140887180382 4280585 95 18122616163725619546 4409770 3 17545041962488063216 46194498 28 18335965529018210951 5081480 168 18337117743645805030 508180 173 17759499103173914917 513202 73 17117486467917544343 5171179 24 18192984929172320252 532947 4 18339938090541495586 5969126 39 17908137682292357686 7399639 24 17903101136456167571 9981440 41 18194124250814618008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.15 11.35 6.82 1.69 4.57 0.41 0.43 3.01 3.67 -13.89 1.18 2.97 -0.35 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.968 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 310 231 239 109 232 25 103 242 261 198 72 161 251 278 335 24 200 331 104 315 116 230 95 276 326 235 300 167 294 57 311 241 219 330 244 121 190 49 223 41 245 215 128 323 125 171 172 263 328 192 183 136 150 325 138 247 285 298 98 282 327 189 87 168 272 130 228 321 193 148 222 217 201 206 55 267 185 299 290 81 20 295 153 302 318 273 126 275 216 117 212 169 158 250 280 22 208 191 279 324 69 226 77 211 306 140 259 28 329 253 163 293 181 122 256 152 75 107 287 332 52 220 76 44 175 46 135 123 260 99 225 322 254 320 118 268 236 155 316 308 48 90 84 205 336 304 186 144 166 199 83 262 296 173 113 26 66 274 266 97 176 61 334 238 234 111 224 317 40 96 38 307 281 149 248 64 74 145 146 174 21 240 194 134 291 33 54 37 297 213 151 255 233 85 204 34 43 132 265 58 170 269 45 42 249 252 270 100 179 319 237 63 264 289 115 165 73 187 271 92 53 71 156 214 207 102 56 162 131 94 178 286 65 313 157 32 139 105 227 142 27 210 80 288 16 246 257 62 243 229 218 182 108 188 114 91 258 292 305 120 303 59 209 3 141 309 284 31 89 301 82 70 203 67 119 124 35 312 333 133 283 196 195 51 160 11 60 197 314 154 277 88 221 2 17 101 29 30 36 14 164 50 9 79 184 13 39 127 180 23 177 112 110 137 47 147 15 12 10 159 93 143 86 4 6 106 202 129 5 19 8 78 7 68 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.34 10 0.44 11 -0.14 12 -0.14 13 0.09 14 -0.14 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.34 20 0.62 21 -0.15 22 0.54 23 1.16 24 -0.15 25 -0.15 26 0.14 27 0.14 28 -0.11 29 0.09 3 -0.34 30 -0.15 31 -0.15 32 -0.01 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.73 8 -0.54 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 5 29 30 31 32 rings 6 12 13 14 16 19 21 rings 6 9 11 15 18 24 25 rings 32 0 0 0 1 1 0 0 1 4