graphkit-learn/datasets/PAH/1,2-dimethylbenzo[a]pyrene.ct

C22H16
 22 26
    2.0769   -2.8696    0.0000 C
    2.9282   -2.3448    0.0000 C
    3.8470   -2.8359    0.0000 C
    4.7274   -2.2789    0.0000 C
    4.6772   -1.2383    0.0000 C
    5.5230   -0.7204    0.0000 C
    5.5095    0.2712    0.0000 C
    4.6501    0.7659    0.0000 C
    4.6501    1.7659    0.0000 C
    3.7841    2.2659    0.0000 C
    2.9180    1.7659    0.0000 C
    2.9180    0.7659    0.0000 C
    2.0080    0.2591    0.0000 C
    2.0000   -0.7825    0.0000 C
    2.9021   -1.3033    0.0000 C
    3.8001   -0.7756    0.0000 C
    3.7841    0.2659    0.0000 C
    2.0080    2.2728    0.0000 C
    2.0000    3.3144    0.0000 C
    2.9021    3.8352    0.0000 C
    3.8001    3.3075    0.0000 C
    3.8836   -3.8352    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
  15   16    5    5
   5   16    5    5
  16   17    5    5
  12   17    5    5
   8   17    5    5
  11   18    5    5
  18   19    5    5
  19   20    5    5
  20   21    5    5
  10   21    5    5
   3   22    5    5