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-1.9885 -1.0173 -1.1711 0.7267 0.3573 -0.5644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E6600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.5805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 7925914777186130528 11315181 36 18408326587758697160 11524674 6 16774075202824466871 12082328 90 18130507440746568788 12091667 2 18040439888757213904 12643181 29 18060419140178620447 13140716 1 9726487213130283589 13885169 127 18408604739274537868 14251764 46 18410576184180000952 14849402 71 11815311846711086746 15152005 1 17554601073594755775 15183329 4 18187643592131579282 15461852 350 18409733972091696788 15510794 2 18131073706873503310 15716309 27 14261630634167159520 15979999 66 18410858785642092420 18643901 69 18271525386192405415 18681886 176 18409725197267971368 195137 175 17022910047646648684 21150785 3 18335421262404102440 21267235 1 18335139826245731993 21360442 43 17968382350444020442 21360443 120 17385722478705544738 23559900 14 18267574879246966601 246663 6 16272210787158907432 5104073 3 9943263557343097133 54039377 194 18187651357860218363 58260988 114 15338540765721860685 59521270 166 18341050731483310653 636775 8 18114186384585916715 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.56 30.31 2.14 1.03 99.67 0.37 -0.05 5.9 9.68 -5.85 0.48 -0.34 0.07 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 918.948 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 34 196 50 84 97 6 131 251 260 223 203 29 186 244 35 41 77 69 254 189 99 267 3 86 188 291 250 66 279 94 209 31 234 187 179 294 38 93 184 308 14 123 215 315 310 259 159 5 195 210 289 142 181 228 24 7 150 70 164 174 222 79 19 149 109 39 125 46 151 26 96 214 224 225 212 280 124 286 175 16 262 92 133 233 177 140 241 165 27 47 56 88 144 304 23 178 162 306 163 236 122 288 153 30 299 190 42 147 45 192 201 22 120 83 44 103 59 49 303 269 197 21 298 100 160 193 54 136 230 132 127 284 134 290 28 67 130 119 146 116 281 52 256 275 75 128 104 218 198 252 161 292 237 8 101 2 58 111 51 43 13 257 91 73 107 32 235 219 283 126 245 74 220 40 110 180 243 172 302 4 173 60 135 138 312 114 48 33 204 273 53 206 296 200 145 240 112 278 301 90 85 15 316 108 117 157 37 71 80 166 272 72 232 261 263 152 87 207 199 217 285 313 9 68 271 102 61 277 76 143 182 239 137 12 121 238 282 274 169 311 115 55 57 63 314 106 10 141 154 155 305 300 176 216 81 20 18 171 191 167 194 247 78 231 89 227 62 148 17 249 64 105 253 183 113 82 170 297 242 208 229 266 11 156 276 221 25 295 264 129 211 95 255 65 287 98 307 185 205 265 202 258 293 317 139 158 248 213 270 268 36 226 309 246 168 118 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.68 12 0.14 14 -0.12 16 -0.12 17 0.54 18 0.28 19 0.54 2 -0.36 20 0.09 21 0.09 22 0.14 23 0.28 24 0.28 3 -0.57 4 -0.36 48 0.4 5 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 14 16 17 19 20 21 rings 24 0 0 0 0 0 0 0 1 9