graphkit-learn/datasets/PAH/6,8,12-trimethylbenz[a]anthracene.ct

C21H18
 21 24
    2.0000    0.3169    0.0000 C
    2.8602   -0.1931    0.0000 C
    2.8522   -1.2347    0.0000 C
    3.7542   -1.7555    0.0000 C
    4.6523   -1.2278    0.0000 C
    4.6362   -0.1863    0.0000 C
    5.5022    0.3137    0.0000 C
    5.5022    1.3137    0.0000 C
    6.4122    1.8206    0.0000 C
    6.4203    2.8622    0.0000 C
    5.5182    3.3830    0.0000 C
    4.6202    2.8552    0.0000 C
    4.6362    1.8137    0.0000 C
    3.7702    1.3137    0.0000 C
    3.7702    0.3137    0.0000 C
    3.7484    3.3452    0.0000 C
    6.3683   -0.1863    0.0000 C
    5.6042   -1.7484    0.0000 C
    5.6209   -2.8333    0.0000 C
    4.6855   -3.3830    0.0000 C
    3.7459   -2.8405    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
   8   13    5    5
  13   14    5    5
  14   15    5    5
   2   15    5    5
   6   15    5    5
  12   16    5    5
   7   17    5    5
   5   18    5    5
  18   19    5    5
  19   20    5    5
  20   21    5    5
   4   21    5    5