graphkit-learn/datasets/PAH/1-methylbenzo[a]pyrene.ct

C21H14
 21 25
    2.0769   -3.3524    0.0000 C
    2.9282   -2.8276    0.0000 C
    3.8470   -3.3187    0.0000 C
    4.7274   -2.7617    0.0000 C
    4.6772   -1.7211    0.0000 C
    5.5230   -1.2032    0.0000 C
    5.5095   -0.2116    0.0000 C
    4.6501    0.2831    0.0000 C
    4.6501    1.2831    0.0000 C
    3.7841    1.7831    0.0000 C
    2.9180    1.2831    0.0000 C
    2.9180    0.2831    0.0000 C
    2.0080   -0.2237    0.0000 C
    2.0000   -1.2653    0.0000 C
    2.9021   -1.7861    0.0000 C
    3.8001   -1.2584    0.0000 C
    3.7841   -0.2169    0.0000 C
    2.0080    1.7900    0.0000 C
    2.0000    2.8316    0.0000 C
    2.9021    3.3524    0.0000 C
    3.8001    2.8247    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