graphkit-learn/datasets/PAH/7,10-dimethylbenzo[a]pyrene.ct

C22H16
 22 26
    5.5240    3.2977    0.0000 C
    4.6523    2.8078    0.0000 C
    3.7542    3.3355    0.0000 C
    2.8522    2.8147    0.0000 C
    2.8602    1.7731    0.0000 C
    3.7702    1.2663    0.0000 C
    4.6362    1.7663    0.0000 C
    5.5022    1.2663    0.0000 C
    5.5022    0.2663    0.0000 C
    6.3617   -0.2285    0.0000 C
    6.3751   -1.2201    0.0000 C
    5.5294   -1.7380    0.0000 C
    5.5795   -2.7786    0.0000 C
    4.6991   -3.3355    0.0000 C
    3.7803   -2.8445    0.0000 C
    3.7542   -1.8030    0.0000 C
    2.8522   -1.2822    0.0000 C
    2.8602   -0.2406    0.0000 C
    3.7702    0.2663    0.0000 C
    4.6362   -0.2337    0.0000 C
    4.6523   -1.2752    0.0000 C
    2.0000    1.2631    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
   2    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
  15   16    5    5
  16   17    5    5
  17   18    5    5
  18   19    5    5
   6   19    5    5
  19   20    5    5
   9   20    5    5
  20   21    5    5
  12   21    5    5
  16   21    5    5
   5   22    5    5