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1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 9 11 18 13 44 2 1 10 12 14 17 45 1 1 16 2 19 24 56 1 1 20 12 59 21 60 15 2 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 -9.4839 -2.31 1.029 -3.4408 4.7499 4.0846 0.4505 5.3987 -3.2647 2.2849 -1.9895 1.6932 -4.3223 3.1961 -1.0424 -1.9557 1.206 -3.0197 -0.6543 0.9666 -0.3368 4.5096 -5.6999 -3.0707 6.6982 5.0919 -6.4853 -6.193 -3.2731 -3.896 7.7644 4.3921 -7.7636 -7.4713 -4.3009 -4.9239 -8.2567 8.5024 8.0169 -5.1264 9.4931 9.0074 9.7456 -3.6501 2.901 -2.2838 -1.4385 1.0206 2.4881 -4.3289 -4.1025 3.4339 2.6909 -0.3008 -1.596 -1.7912 -0.3977 -0.7363 1.5562 -0.9211 0.6416 6.9697 6.6127 6.0131 4.4792 -6.1118 -5.6002 -2.6353 -3.743 3.4626 5.0372 -8.3751 -7.8546 -4.4583 -5.5629 8.326 7.4545 -5.9259 10.0694 9.2049 3.6465 10.5174 1.1528 -0.2283 -2.4566 0.1774 0.7006 1.6537 -1.1174 0.9007 1.9208 -0.4321 2.5991 0.7845 1.803 -0.0746 3.1339 -1.5713 -1.4493 0.5366 -1.9362 1.7893 2.079 0.5406 1.6294 -2.5264 1.5018 0.7014 2.748 0.3499 -3.683 -2.2506 0.4653 1.9099 2.587 0.1889 -4.5638 -3.1312 1.3073 -0.0028 -0.0298 -4.2878 -0.9659 -0.9929 -1.4608 2.5442 -0.9645 3.4645 1.9293 0.4175 1.3233 2.708 0.983 -1.0063 0.5877 3.7794 3.7839 -1.5872 -2.9902 -1.7528 2.3355 1.5571 -0.2566 2.1924 2.1163 0.4971 -0.191 3.7504 -0.5283 -3.9089 -1.3734 2.1466 2.7936 3.4576 -0.8073 -5.4646 -2.9194 0.3797 0.3279 -4.9741 -1.3285 -1.3776 2.4491 -2.21 -1.0167 0.3474 -1.6038 -1.6212 -1.7668 3.8242 0.1921 0.451 0.0443 -1.2881 0.5784 -2.0244 1.1424 -0.1149 -0.5055 -0.0558 -0.9174 -0.5285 0.6674 -1.1739 -1.3072 -0.5672 0.5663 0.31 0.1772 1.8655 0.2873 0.3109 -0.4431 1.4 -0.0298 2.46 -0.2468 -0.2232 -0.1062 1.737 -0.5021 1.0572 -1.3092 0.9839 0.8651 -1.5015 -0.4143 -0.7743 -2.0293 1.1868 1.2502 -2.8117 -2.5527 1.7643 1.8365 0.4133 0.5899 -0.0169 -1.1941 -1.1414 0.5123 1.7447 -0.4423 -2.0598 0.6943 0.9848 -0.7279 2.4214 2.0182 0.4793 0.5134 -1.2934 2.0212 1.9349 2.414 -0.465 -0.4238 -0.6921 2.5893 2.0585 -2.1672 1.2471 1.7111 -2.4977 4.1721 -0.5642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A276BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12539745 222 16878231982827728835 13782708 43 18202003279058817478 13811026 1 18342742918501391486 14279260 333 18412539934572689191 14294032 229 18040708139830554101 14400156 266 18187919625643662519 15781502 237 18335422365646819282 21033648 29 18059000804938999856 24771293 8 18340773629089931301 3504750 166 18267588090508625879 44389302 135 18187356590772519882 4625314 4 18408042927129390716 5028188 123 18334586776344922118 6523845 18 18059566950406630856 6691757 9 18340776970710962353 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 838.34 29.2 4.36 1.89 39.32 4.26 -1.09 -2.62 -0.53 -10.37 -0.7 2.84 -0.53 2.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1766.257 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 467.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 137 53 233 116 145 254 173 258 19 255 270 252 36 238 204 65 203 192 49 293 162 94 158 77 121 257 135 110 98 154 13 272 82 181 200 66 125 302 295 251 60 58 30 303 298 225 167 32 187 17 280 161 111 140 184 268 210 294 24 177 92 241 292 213 155 231 180 97 100 122 193 44 271 61 168 120 285 95 71 216 18 114 256 15 299 64 47 149 234 52 130 266 281 288 290 178 228 282 247 309 286 40 267 48 74 126 250 265 131 55 275 45 8 308 273 206 108 147 278 245 201 236 138 112 85 296 16 105 197 259 211 239 134 219 143 160 240 227 220 73 306 26 132 128 54 249 163 305 124 199 91 43 129 300 189 103 202 283 63 170 169 68 139 133 86 72 7 289 287 136 104 59 166 214 118 81 208 34 117 174 310 151 198 222 263 107 6 142 243 152 253 127 88 304 106 157 176 153 27 102 229 261 175 188 141 84 209 99 101 172 51 277 22 217 14 23 301 76 218 242 279 2 262 195 221 185 70 284 190 237 144 205 123 186 80 148 182 119 307 297 164 50 11 156 224 194 29 83 96 269 264 89 235 191 56 146 165 115 3 196 215 87 291 79 67 179 113 25 21 5 183 207 78 248 93 37 232 223 276 57 226 171 35 244 246 62 4 46 38 12 41 150 274 230 90 212 159 9 31 20 39 69 10 33 260 109 42 28 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 60 1 -0.19 10 0.06 12 0.14 13 0.14 14 0.06 15 0.14 16 0.42 17 0.57 18 0.66 19 0.3 2 -0.43 20 -0.29 21 -0.29 22 0.57 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.28 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 59 0.15 6 -0.68 60 0.15 61 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 29 30 35 36 40 rings 6 31 38 39 41 42 43 rings 43 3 3 0 1 1 0 0 1 6