/data/kegg.sdf
Unknown | 733 lines | 647 code | 86 blank | 0 comment | 0 complexity | af90695a1ef19974eaa04b5d17c2e1f4 MD5 | raw file
1 2 CDK 1007101112 3 4 25 28 0 0 0 0 0 0 0 0999 V2000 5 19.1091 -9.8451 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 6 17.9269 -10.5409 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 7 19.1153 -8.4721 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 8 21.4858 -9.8575 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 9 16.7386 -9.8575 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 10 17.9022 -11.8956 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 11 17.9146 -7.7948 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 12 20.3099 -7.7888 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 13 19.0228 -7.0129 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 14 21.4918 -8.4843 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 15 15.5686 -10.5471 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 16 16.7262 -8.4906 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 17 16.7509 -12.5790 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 18 20.3099 -6.5163 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 19 15.5686 -11.9017 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 20 14.3926 -9.8759 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 21 14.3926 -12.5852 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 22 13.2350 -10.5471 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 23 13.2350 -11.9017 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 24 12.0714 -12.5667 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 25 22.6983 -7.7982 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 26 10.8734 -11.8680 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 27 22.7073 -9.1861 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 28 23.8925 -8.5021 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 29 25.0962 -9.1973 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 30 1 2 1 0 0 0 0 31 1 3 1 0 0 0 0 32 1 4 1 0 0 0 0 33 2 5 1 0 0 0 0 34 2 6 1 0 0 0 0 35 3 7 1 0 0 0 0 36 3 8 1 0 0 0 0 37 3 9 1 0 0 0 0 38 4 10 1 0 0 0 0 39 5 11 1 0 0 0 0 40 5 12 1 0 0 0 0 41 6 13 1 0 0 0 0 42 8 14 1 0 0 0 0 43 11 15 2 0 0 0 0 44 11 16 1 0 0 0 0 45 15 17 1 0 0 0 0 46 16 18 2 0 0 0 0 47 17 19 2 0 0 0 0 48 19 20 1 0 0 0 0 49 7 12 1 0 0 0 0 50 8 10 1 0 0 0 0 51 13 15 1 0 0 0 0 52 18 19 1 0 0 0 0 53 10 21 1 0 0 0 0 54 20 22 1 0 0 0 0 55 10 23 1 0 0 0 0 56 23 24 1 0 0 0 0 57 24 25 1 0 0 0 0 58M END 59> <DatabaseID> 60cpd:C14934 61 62> <cdk:Title> 63 64 65> <PeaksExplained> 6640 67 68> <cdk:Remark> 69 70 71> <Score> 720.75 73 74$$$$ 75 76 CDK 1007101112 77 78 25 28 0 0 0 0 0 0 0 0999 V2000 79 18.4849 -13.3141 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 80 17.2984 -13.9830 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 81 19.6600 -14.0006 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 82 19.6600 -12.6162 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 83 18.5433 -11.9414 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 84 17.2924 -15.3500 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 85 16.1292 -13.2966 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 86 17.3509 -12.6162 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 87 19.6543 -15.3617 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 88 17.2751 -11.2491 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 89 19.7242 -11.2433 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 90 16.1059 -16.0305 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 91 14.9367 -13.9656 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 92 14.9251 -15.3324 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 93 16.1059 -17.3975 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 94 13.7384 -16.0189 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 95 14.9135 -18.0840 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 96 13.7327 -17.3859 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 97 12.5578 -15.3267 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 98 13.7269 -14.6461 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 99 14.9717 -19.4451 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 100 12.5578 -18.0780 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 101 11.3653 -16.0189 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 102 11.3653 -17.3859 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 103 10.1786 -18.0664 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 104 1 2 1 0 0 0 0 105 1 3 1 0 0 0 0 106 1 4 1 0 0 0 0 107 1 5 1 0 0 0 0 108 2 6 1 0 0 0 0 109 2 7 1 0 0 0 0 110 2 8 1 0 0 0 0 111 3 9 1 0 0 0 0 112 5 10 1 0 0 0 0 113 5 11 2 0 0 0 0 114 6 12 1 0 0 0 0 115 7 13 1 0 0 0 0 116 12 14 1 0 0 0 0 117 12 15 1 0 0 0 0 118 14 16 1 0 0 0 0 119 15 17 1 0 0 0 0 120 16 18 1 0 0 0 0 121 16 19 1 0 0 0 0 122 16 20 1 0 0 0 0 123 17 21 1 0 0 0 0 124 18 22 2 0 0 0 0 125 19 23 1 0 0 0 0 126 22 24 1 0 0 0 0 127 24 25 2 0 0 0 0 128 6 9 1 0 0 0 0 129 13 14 1 0 0 0 0 130 17 18 1 0 0 0 0 131 23 24 1 0 0 0 0 132M END 133> <DatabaseID> 134cpd:C07119 135 136> <cdk:Title> 137 138 139> <PeaksExplained> 14024 141 142> <cdk:Remark> 143 144 145> <Score> 1460.43700000000000006 147 148$$$$ 149 150 CDK 1007101112 151 152 25 28 0 0 0 0 0 0 0 0999 V2000 153 23.7350 -19.3088 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 154 24.9083 -19.9976 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 155 22.5442 -19.9859 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 156 23.7466 -17.9427 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 157 26.0934 -19.3204 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 158 24.9083 -21.3696 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 159 22.5382 -21.3636 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 160 21.3591 -19.3030 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 161 22.5325 -18.6199 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 162 24.9317 -17.2715 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 163 26.1108 -17.9544 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 164 28.4634 -19.3497 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 165 23.7233 -22.0525 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 166 21.3591 -22.0467 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 167 20.1798 -19.9859 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 168 27.2958 -17.2832 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 169 26.1050 -16.5767 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 170 28.4809 -17.9778 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 171 20.1798 -21.3636 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 172 27.3075 -15.9112 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 173 18.9831 -22.0408 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 174 28.4926 -15.2283 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 175 29.6776 -15.9112 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 176 28.4809 -13.8623 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 177 30.8510 -15.2283 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 178 1 2 1 0 0 0 0 179 1 3 1 0 0 0 0 180 1 4 1 0 0 0 0 181 2 5 1 0 0 0 0 182 2 6 1 0 0 0 0 183 3 7 1 0 0 0 0 184 3 8 1 0 0 0 0 185 3 9 1 0 0 0 0 186 4 10 1 0 0 0 0 187 5 11 1 0 0 0 0 188 5 12 1 0 0 0 0 189 6 13 1 0 0 0 0 190 7 14 2 0 0 0 0 191 8 15 1 0 0 0 0 192 11 16 1 0 0 0 0 193 11 17 1 0 0 0 0 194 12 18 1 0 0 0 0 195 14 19 1 0 0 0 0 196 16 20 1 0 0 0 0 197 19 21 2 0 0 0 0 198 20 22 1 0 0 0 0 199 22 23 1 0 0 0 0 200 22 24 2 0 0 0 0 201 23 25 1 0 0 0 0 202 7 13 1 0 0 0 0 203 10 11 1 0 0 0 0 204 15 19 1 0 0 0 0 205 16 18 1 0 0 0 0 206M END 207> <DatabaseID> 208cpd:C08158 209 210> <cdk:Title> 211 212 213> <PeaksExplained> 2149 215 216> <cdk:Remark> 217 218 219> <Score> 2200.42200000000000004 221 222$$$$ 223 224 CDK 1007101112 225 226 25 28 0 0 0 0 0 0 0 0999 V2000 227 22.8475 -17.1928 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 228 21.6817 -16.5248 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 229 24.0197 -16.5126 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 230 22.8291 -18.5895 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 231 20.5218 -17.2050 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 232 21.6695 -15.1705 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 233 24.0256 -15.1584 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 234 26.3637 -16.5186 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 235 21.6877 -19.2089 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 236 20.5218 -18.5409 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 237 19.3801 -16.5491 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 238 20.5036 -15.5773 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 239 22.8415 -14.4904 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 240 25.1977 -14.4844 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 241 24.0255 -13.5463 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 242 26.3637 -15.1705 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 243 19.3618 -19.2150 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 244 18.2203 -17.2050 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 245 18.2203 -18.5409 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 246 16.9852 -19.2459 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 247 25.2047 -13.0900 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 248 26.4171 -12.3981 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 249 27.6022 -13.0904 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 250 28.8015 -12.4060 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 251 27.5951 -14.4899 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 252 1 2 1 0 0 0 0 253 1 3 1 0 0 0 0 254 1 4 1 0 0 0 0 255 2 5 1 0 0 0 0 256 2 6 1 0 0 0 0 257 3 7 1 0 0 0 0 258 3 8 1 0 0 0 0 259 4 9 1 0 0 0 0 260 5 10 1 0 0 0 0 261 5 11 1 0 0 0 0 262 5 12 1 0 0 0 0 263 6 13 1 0 0 0 0 264 7 14 1 0 0 0 0 265 7 15 1 0 0 0 0 266 8 16 1 0 0 0 0 267 10 17 2 0 0 0 0 268 11 18 1 0 0 0 0 269 17 19 1 0 0 0 0 270 7 13 1 0 0 0 0 271 9 10 1 0 0 0 0 272 14 16 1 0 0 0 0 273 18 19 1 0 0 0 0 274 19 20 2 0 0 0 0 275 14 21 1 0 0 0 0 276 21 22 1 0 0 0 0 277 22 23 1 0 0 0 0 278 23 24 1 0 0 0 0 279 23 25 2 0 0 0 0 280M END 281> <DatabaseID> 282cpd:C15064 283 284> <cdk:Title> 285 286 287> <PeaksExplained> 2889 289 290> <cdk:Remark> 291 292 293> <Score> 2940.42200000000000004 295 296$$$$ 297 298 CDK 1007101112 299 300 25 28 0 0 0 0 0 0 0 0999 V2000 301 27.0475 -19.7828 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 302 25.8817 -19.1148 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 303 28.2197 -19.1026 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 304 27.0291 -21.1795 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 305 24.7218 -19.7950 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 306 25.8695 -17.7605 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 307 28.2256 -17.7484 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 308 30.5637 -19.1086 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 309 25.8877 -21.7989 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 310 24.7218 -21.1309 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 311 23.5801 -19.1391 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 312 24.7036 -18.1673 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 313 27.0415 -17.0804 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 314 29.3977 -17.0744 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 315 28.2255 -16.1363 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 316 30.5637 -17.7605 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 317 23.5618 -21.8050 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 318 22.4203 -19.7950 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 319 22.4203 -21.1309 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 320 21.1852 -21.8359 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 321 29.4047 -15.6800 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 322 30.6171 -14.9881 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 323 31.8022 -15.6804 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 324 30.6244 -13.5804 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 325 33.0015 -14.9960 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 326 1 2 1 0 0 0 0 327 1 3 1 0 0 0 0 328 1 4 1 0 0 0 0 329 2 5 1 0 0 0 0 330 2 6 1 0 0 0 0 331 3 7 1 0 0 0 0 332 3 8 1 0 0 0 0 333 4 9 1 0 0 0 0 334 5 10 1 0 0 0 0 335 5 11 1 0 0 0 0 336 5 12 1 0 0 0 0 337 6 13 1 0 0 0 0 338 7 14 1 0 0 0 0 339 7 15 1 0 0 0 0 340 8 16 1 0 0 0 0 341 10 17 1 0 0 0 0 342 11 18 2 0 0 0 0 343 17 19 1 0 0 0 0 344 7 13 1 0 0 0 0 345 9 10 1 0 0 0 0 346 14 16 1 0 0 0 0 347 18 19 1 0 0 0 0 348 19 20 2 0 0 0 0 349 14 21 1 0 0 0 0 350 21 22 1 0 0 0 0 351 22 23 1 0 0 0 0 352 22 24 2 0 0 0 0 353 23 25 1 0 0 0 0 354M END 355> <DatabaseID> 356cpd:C15273 357 358> <cdk:Title> 359 360 361> <PeaksExplained> 3629 363 364> <cdk:Remark> 365 366 367> <Score> 3680.42200000000000004 369 370$$$$ 371 372 CDK 1007101112 373 374 25 28 0 0 0 0 0 0 0 0999 V2000 375 22.1651 -19.7569 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 376 22.1651 -21.1183 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 377 23.3439 -21.7988 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 378 24.5228 -21.1183 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 379 24.5228 -19.7569 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 380 23.3439 -19.0763 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 381 25.7017 -21.7988 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 382 26.8806 -21.1183 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 383 26.8806 -19.7569 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 384 25.7017 -19.0763 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 385 28.0595 -19.0763 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 386 28.0595 -17.7151 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 387 26.8806 -17.0346 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 388 25.7017 -17.7151 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 389 30.4171 -19.0763 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 390 30.4171 -17.7151 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 391 29.2383 -17.0346 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 392 28.0865 -16.3539 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 393 29.2435 -15.6733 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 394 24.5198 -18.3565 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 395 24.4988 -17.0207 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 396 25.7017 -23.1897 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 397 20.9444 -21.8233 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 398 30.4276 -14.9957 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 399 28.0193 -14.9597 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 400 1 2 1 0 0 0 0 401 2 3 1 0 0 0 0 402 3 4 2 0 0 0 0 403 4 5 1 0 0 0 0 404 5 6 1 0 0 0 0 405 1 6 1 0 0 0 0 406 4 7 1 0 0 0 0 407 7 8 1 0 0 0 0 408 8 9 1 0 0 0 0 409 9 10 1 0 0 0 0 410 5 10 1 0 0 0 0 411 9 11 1 0 0 0 0 412 11 12 1 0 0 0 0 413 12 13 1 0 0 0 0 414 13 14 1 0 0 0 0 415 10 14 1 0 0 0 0 416 11 15 1 0 0 0 0 417 15 16 1 0 0 0 0 418 16 17 1 0 0 0 0 419 12 17 1 0 0 0 0 420 12 18 1 0 0 0 0 421 17 19 1 0 0 0 0 422 5 20 1 0 0 0 0 423 14 21 1 0 0 0 0 424 7 22 1 0 0 0 0 425 2 23 2 0 0 0 0 426 19 24 1 0 0 0 0 427 19 25 2 0 0 0 0 428M END 429> <DatabaseID> 430cpd:C14643 431 432> <cdk:Title> 433 434 435> <PeaksExplained> 4368 437 438> <cdk:Remark> 439 440 441> <Score> 4420.40075 443 444$$$$ 445 446 CDK 1007101112 447 448 25 28 0 0 0 0 0 0 0 0999 V2000 449 22.3470 -17.5806 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 450 21.2283 -16.9454 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 451 23.4543 -16.9337 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 452 22.3237 -18.8509 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 453 20.1328 -17.5923 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 454 21.2224 -15.6634 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 455 23.4543 -15.6518 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 456 25.6804 -16.9396 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 457 21.2400 -19.4919 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 458 20.1328 -18.8626 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 459 19.0315 -16.9630 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 460 20.1152 -16.1180 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 461 22.3354 -15.0167 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 462 24.5789 -15.0108 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 463 25.6861 -15.6577 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 464 19.0315 -19.5036 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 465 17.9476 -17.5923 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 466 24.5789 -13.0521 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 467 17.9476 -18.8626 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 468 25.6687 -12.4345 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 469 23.4543 -14.2518 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 470 16.7254 -19.5600 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 471 23.3486 -12.3357 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 472 20.0053 -14.9667 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 473 22.3354 -13.6167 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 474 1 2 1 0 0 0 0 475 1 3 1 0 0 0 0 476 1 4 1 0 0 0 0 477 2 5 1 0 0 0 0 478 2 6 1 0 0 0 0 479 3 7 1 0 0 0 0 480 3 8 1 0 0 0 0 481 4 9 1 0 0 0 0 482 5 10 1 0 0 0 0 483 5 11 1 0 0 0 0 484 5 12 1 0 0 0 0 485 6 13 1 0 0 0 0 486 7 14 1 0 0 0 0 487 8 15 1 0 0 0 0 488 10 16 2 0 0 0 0 489 11 17 1 0 0 0 0 490 14 18 1 0 0 0 0 491 16 19 1 0 0 0 0 492 18 20 1 0 0 0 0 493 7 13 1 0 0 0 0 494 9 10 1 0 0 0 0 495 14 15 1 0 0 0 0 496 17 19 1 0 0 0 0 497 7 21 1 0 0 0 0 498 19 22 2 0 0 0 0 499 18 23 2 0 0 0 0 500 6 24 1 0 0 0 0 501 13 25 1 0 0 0 0 502M END 503> <DatabaseID> 504cpd:C14964 505 506> <cdk:Title> 507 508 509> <PeaksExplained> 51012 511 512> <cdk:Remark> 513 514 515> <Score> 5160.3855 517 518$$$$ 519 520 CDK 1007101112 521 522 25 27 0 0 0 0 0 0 0 0999 V2000 523 3.9041 -6.7333 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 524 -1.1159 -5.4948 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 525 -1.1171 -6.3263 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 526 -0.3981 -6.7434 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 527 0.3226 -6.3258 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 528 0.3197 -5.4912 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 529 -0.3999 -5.0821 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 530 1.0416 -6.7417 0.0000 O 0 0 0 0 0 2 0 0 0 0 0 0 531 1.7541 -6.3250 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 532 2.4708 -6.7375 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 533 3.1875 -6.3208 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 534 -1.8360 -6.7424 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 535 -2.5543 -6.3252 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 536 -2.5473 -5.4953 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 537 -3.2615 -5.0824 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 538 -3.9829 -5.4908 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 539 -3.9855 -6.3209 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 540 -3.2668 -6.7426 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 541 4.6214 -6.3143 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 542 5.3824 -6.6511 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 543 5.9367 -6.0321 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 544 5.5176 -5.3148 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 545 4.7070 -5.4889 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 546 4.0887 -4.9381 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 547 6.7616 -6.1156 0.0000 N 0 0 0 0 0 3 0 0 0 0 0 0 548 3 4 1 0 0 0 0 549 3 12 1 0 0 0 0 550 4 5 2 0 0 0 0 551 12 13 1 0 0 0 0 552 13 14 1 0 0 0 0 553 5 6 1 0 0 0 0 554 6 7 2 0 0 0 0 555 7 2 1 0 0 0 0 556 13 18 1 0 0 0 0 557 14 15 1 0 0 0 0 558 15 16 1 0 0 0 0 559 16 17 1 0 0 0 0 560 17 18 1 0 0 0 0 561 1 19 1 0 0 0 0 562 8 9 1 0 0 0 0 563 9 10 1 0 0 0 0 564 2 3 2 0 0 0 0 565 10 11 1 0 0 0 0 566 19 20 2 0 0 0 0 567 20 21 1 0 0 0 0 568 21 22 2 0 0 0 0 569 22 23 1 0 0 0 0 570 23 19 1 0 0 0 0 571 11 1 1 0 0 0 0 572 23 24 1 0 0 0 0 573 8 5 1 0 0 0 0 574 21 25 1 0 0 0 0 575M END 576> <DatabaseID> 577cpd:C11804 578 579> <PeaksExplained> 5809 581 582> <Score> 5830.20449999999999996 584 585$$$$ 586 587 CDK 1007101112 588 589 25 28 0 0 0 0 0 0 0 0999 V2000 590 22.7075 -16.6328 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 591 21.5417 -15.9648 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 592 23.8797 -15.9526 0.0000 C 0 0 0 0 0 4 0 0 0 0 0 0 593 22.6891 -18.0295 0.0000 C 0 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