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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 17 3 18 20 21 3 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 84 85 -4.9834 -5.3503 -2.9832 4.4972 5.068 -4.0543 0.395 3.7873 -3.8997 4.7716 3.3188 2.6595 2.2175 1.3663 0.9495 -0.8468 -3.2208 -1.8936 4.5349 -4.2631 -3.7623 -3.6677 -2.6107 5.5949 4.5678 4.3593 -4.0956 -3.9169 -3.8581 6.6976 5.6706 4.7881 5.3921 6.7355 -4.5885 -4.4097 4.3213 4.8746 -3.5386 -4.7456 -2.2131 -4.5629 -1.9099 -4.2596 -2.9332 2.4337 3.3459 2.5456 1.9089 1.5937 0.943 1.1565 0.2705 -0.66 -1.2074 -1.557 -2.0437 3.7829 -5.2419 -4.3981 -4.622 -3.3655 -1.6257 -2.5157 5.5901 3.7743 -3.9789 -3.6667 7.5279 5.702 5.8301 4.1777 5.2244 6.4705 7.5947 -4.5254 4.4705 3.2536 3.8112 5.4258 -1.4088 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1.3354 -0.1629 1.5609 2.3207 -1.4164 -0.5365 -0.4569 1.0654 -1.4879 -0.6647 0.4373 1.2618 -1.3133 -0.2651 1.264 -1.7071 -1.1818 -1.3909 -2.899 0.2414 3.2896 1.4274 -2.8678 1.7193 4.7201 -3.1513 -2.96 -0.9484 -1.9513 3.9596 -3.1375 -5.1144 -4.0945 -2.969 -3.1973 1.4489 1.018 1.2691 0.8383 0.9635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01437F0600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.2183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 369 18129654343544334371 11059845 2 18196077847191863250 11505856 67 18339379499874560525 14004852 214 17831576471257357804 14950920 106 17314529044550454504 15001296 14 18271816773236808144 15021287 119 17604425181434892090 15131766 46 17386870450175073389 15351339 4 17975983385911498100 15513586 35 17895494590714349381 16991981 162 18341909458728793845 19053607 189 17617954529801934857 21120745 212 18267881639017343429 21796203 349 17616003296880412555 21987440 362 17627215776787614294 249057 25 18187357766490576222 3418910 222 18196919184003748936 4144715 1 18341043022107250570 5219985 13 17912082742775900457 6058803 2 18260832579308054330 6086070 43 16662859545782768630 6700243 42 17916045592481324878 9555976 147 18338786841363301418 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 886.42 17.53 9.64 3.78 18.57 8.39 -2.29 -8.46 2.24 -23.2 2.46 8.8 1.16 -10.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1889.72 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 490 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 228 291 227 79 236 307 153 120 276 251 207 105 71 155 69 221 171 124 256 231 280 96 250 133 242 247 104 278 157 261 60 282 263 119 308 114 248 257 199 156 201 210 241 219 204 234 230 205 185 175 281 277 66 176 262 301 18 187 74 129 311 12 284 302 286 273 249 260 203 246 140 106 254 288 143 160 238 259 27 152 186 127 271 64 24 65 196 15 148 94 253 309 240 173 292 150 50 22 294 144 11 200 243 193 244 30 191 134 194 235 269 141 216 245 212 272 78 165 233 268 232 188 164 63 137 43 208 75 289 239 168 255 132 61 130 252 62 139 28 172 85 310 226 300 298 55 224 92 17 23 131 118 163 39 265 136 303 84 211 112 264 123 266 35 151 154 189 223 108 147 161 287 184 100 166 306 275 290 158 198 70 258 8 36 40 80 72 312 126 182 10 25 304 295 19 58 31 192 110 146 180 177 93 76 6 214 90 86 178 29 217 270 42 169 95 7 313 103 59 267 135 197 32 49 202 174 218 44 41 229 195 159 20 181 51 16 283 183 149 101 48 57 67 237 170 26 209 113 53 14 33 299 102 111 68 222 142 9 285 297 83 128 145 215 37 97 54 121 220 34 52 305 21 98 2 162 89 91 81 99 47 38 115 88 3 125 279 13 73 190 45 138 225 107 213 296 109 56 4 87 167 46 77 274 116 5 206 82 293 122 179 117 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 56 1 -0.18 10 -0.66 11 0.44 14 0.27 15 0.27 16 0.27 17 0.42 19 -0.14 2 -0.18 20 0.3 21 -0.14 22 0.3 23 0.28 24 -0.15 25 -0.15 26 0.69 27 -0.15 28 -0.15 29 0.54 3 -0.56 30 -0.15 31 -0.15 32 0.3 33 0.3 34 -0.15 35 0.18 36 -0.15 37 0.28 38 0.28 39 0.09 4 -0.57 40 0.18 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.56 58 0.37 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 75 0.15 76 0.15 8 -0.73 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 19 24 25 30 31 34 rings 6 21 27 28 35 36 40 rings 6 3 9 17 20 22 23 rings 6 39 41 42 43 44 45 rings 6 5 10 32 33 37 38 rings 6 7 11 12 13 14 15 rings 45 1 0 1 0 0 0 0 1 2