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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 23 3 21 24 25 1 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 76 77 78 79 80 81 82 83 -2.6 -2.8561 -2.67 4.4335 -3.8907 5.16 1.2177 4.7846 -3.8803 3.9968 2.8135 3.6315 1.5117 2.2986 4.8378 6.3084 4.4228 -0.0568 7.5477 6.0291 -1.2212 7.2712 -2.5773 -3.7625 -2.6465 -2.7651 -3.9643 5.3729 4.6019 -2.5998 -2.7562 -3.9622 -2.6629 -2.8194 -4.1335 -2.7728 -5.4145 -3.015 -5.5769 -3.1773 -4.4583 3.5091 4.3765 2.5698 2.9454 1.5806 0.7174 2.0681 2.3771 4.0523 4.5563 6.1271 6.5932 -0.102 -0.122 6.2419 5.7827 8.3762 7.8695 -1.1798 -1.1192 7.1217 8.1353 -3.6773 -4.7099 -2.8776 -1.8338 -4.8922 -4.0177 6.3986 5.5769 3.9443 4.1471 4.8141 5.4396 -2.5177 -2.7943 -2.9046 -6.2928 -2.0125 -6.5742 -2.3063 -4.5845 -5.3352 -7.1337 -0.7345 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2.7125 3.9899 0.9277 0.7969 0.1475 1.2129 3.0002 3.1633 1.4348 0.036 -3.1624 -1.8005 -1.7362 -1.5736 -0.8617 -3.7922 -3.3739 -3.9776 -0.1773 -1.6048 1.8535 -2.4498 -2.2695 0.7515 0.6505 0.1606 0.0605 -0.1859 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBEFC300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.1038 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10675989 125 17611181950400939649 11059845 2 18339657732250728376 11062273 23 18343301427918298675 11136131 41 17909272726104614409 11763715 3 17764283078012361799 12788726 201 18339656538234956755 12988421 55 18127425655334556949 14068700 675 18052545365682204551 14950920 106 16988267755321641664 15200665 1 18411411796439161363 15320294 125 18059012903245278572 15513586 35 17559374886698783269 16114785 44 18334298695460739283 16990350 14 17689151631357493913 18393751 57 18268977839336649513 18470217 77 18118142285060519035 19053607 189 17910101744350025285 21033648 29 18265328585212212841 21120745 212 18051956044956087799 21133410 221 17533531995517256880 3383291 50 18409733972007781457 3418910 222 17977670801685020112 376196 1 17897168142117025639 4144715 1 18410012105478505530 44249763 50 17604447252940029804 4616759 239 18189075147876337938 508706 21 18187377510006979872 5219985 13 18264485277389990789 6058803 2 18131065988231534478 6371380 46 17975967979979624662 6700243 42 17756669037199393166 9555976 147 18341067237406775882 9896288 288 18342170090477150531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 809.97 16.92 9.71 2.46 30.73 5.55 0.08 -12.92 -5.43 -26.59 -2.01 3.72 0.07 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1706.934 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 454.9 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 248 255 3 210 229 320 295 168 178 224 242 325 92 261 233 180 296 15 108 31 294 155 288 273 253 198 324 34 286 22 79 291 106 81 206 149 175 70 303 202 280 129 260 177 72 270 226 292 272 185 247 76 156 216 172 317 148 217 69 240 267 130 222 313 238 134 117 152 283 140 265 262 67 204 87 277 213 269 302 147 173 164 315 298 125 321 246 212 74 309 116 86 227 142 287 27 166 151 176 100 50 257 28 316 158 256 221 163 322 41 193 241 274 49 190 104 80 218 235 207 329 170 167 209 65 249 254 11 162 205 75 5 208 12 214 244 171 107 143 115 159 144 94 78 199 201 251 230 300 138 10 84 307 239 195 326 197 33 23 109 91 112 157 299 276 189 282 85 183 121 82 128 21 306 252 278 188 304 211 234 245 186 102 46 182 215 279 97 88 8 305 301 150 133 73 118 141 228 53 139 96 103 77 114 225 271 56 293 312 318 323 268 122 243 24 290 289 66 196 184 258 57 220 308 42 47 99 44 39 284 59 71 123 263 281 203 113 9 16 297 154 310 29 58 275 119 127 165 64 48 25 169 124 63 191 330 192 14 132 18 194 259 93 161 35 327 52 314 20 328 237 231 98 120 111 43 236 51 36 174 90 223 62 89 200 219 285 136 55 153 319 30 131 181 37 110 135 95 266 19 126 179 232 45 40 2 54 101 137 60 187 250 17 160 7 83 105 26 13 6 145 38 32 311 68 61 4 146 264 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.18 10 0.33 13 0.27 14 0.27 15 0.27 16 0.27 17 0.57 18 0.27 2 -0.18 23 0.42 24 0.3 25 -0.14 26 0.28 27 0.3 28 0.3 29 0.3 3 -0.56 30 -0.15 31 -0.15 32 0.54 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 6 -0.81 7 -0.81 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.6 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 cation 6 25 30 31 33 34 36 rings 6 3 9 23 24 26 27 rings 6 35 37 38 39 40 41 rings 6 6 15 16 19 20 22 rings 6 7 10 11 12 13 14 rings 41 1 1 0 0 0 0 0 1 1