graphkit-learn/datasets/PAH/dibenz[a,j]anthracene.ct

C22H14
 22 26
    6.4869    1.2420    0.0000 C
    7.4348    1.7700    0.0000 C
    7.4432    2.8549    0.0000 C
    6.5035    3.3974    0.0000 C
    5.5681    2.8477    0.0000 C
    4.6660    3.3685    0.0000 C
    3.7680    2.8408    0.0000 C
    3.7841    1.7993    0.0000 C
    2.9180    1.2993    0.0000 C
    2.9180    0.2993    0.0000 C
    2.0080   -0.2076    0.0000 C
    2.0000   -1.2492    0.0000 C
    2.9021   -1.7700    0.0000 C
    3.8001   -1.2422    0.0000 C
    3.7841   -0.2007    0.0000 C
    4.6501    0.2993    0.0000 C
    4.6501    1.2993    0.0000 C
    5.5601    1.8061    0.0000 C
    4.7520   -1.7629    0.0000 C
    4.7688   -2.8477    0.0000 C
    3.8333   -3.3974    0.0000 C
    2.8937   -2.8549    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
  10   15    5    5
  15   16    5    5
  16   17    5    5
   8   17    5    5
  17   18    5    5
   5   18    5    5
   1   18    5    5
  14   19    5    5
  19   20    5    5
  20   21    5    5
  21   22    5    5
  13   22    5    5