graphkit-learn/datasets/PAH/3,12-dimethylbenzo[a]pyrene.ct

C22H16
 22 26
    6.4827   -3.2397    0.0000 C
    5.5953   -2.7786    0.0000 C
    5.5452   -1.7380    0.0000 C
    6.3909   -1.2201    0.0000 C
    6.3775   -0.2285    0.0000 C
    5.5180    0.2663    0.0000 C
    5.5180    1.2663    0.0000 C
    4.6520    1.7663    0.0000 C
    3.7860    1.2663    0.0000 C
    3.7860    0.2663    0.0000 C
    2.8760   -0.2406    0.0000 C
    2.8679   -1.2822    0.0000 C
    3.7700   -1.8030    0.0000 C
    3.7961   -2.8445    0.0000 C
    4.7149   -3.3355    0.0000 C
    4.6681   -1.2752    0.0000 C
    4.6520   -0.2337    0.0000 C
    2.0000   -1.7788    0.0000 C
    2.8760    1.7731    0.0000 C
    2.8679    2.8147    0.0000 C
    3.7700    3.3355    0.0000 C
    4.6681    2.8078    0.0000 C
   1    2    5    5
   2    3    5    5
   3    4    5    5
   4    5    5    5
   5    6    5    5
   6    7    5    5
   7    8    5    5
   8    9    5    5
   9   10    5    5
  10   11    5    5
  11   12    5    5
  12   13    5    5
  13   14    5    5
  14   15    5    5
   2   15    5    5
  13   16    5    5
   3   16    5    5
  16   17    5    5
  10   17    5    5
   6   17    5    5
  12   18    5    5
   9   19    5    5
  19   20    5    5
  20   21    5    5
  21   22    5    5
   8   22    5    5