graphkit-learn/datasets/PAH/dibenzo[b,g]phenanthrene.ct

C22H14
 22 26
    5.5730   -1.0026    0.0000 C
    5.5563   -2.0875    0.0000 C
    6.4917   -2.6372    0.0000 C
    7.4313   -2.0947    0.0000 C
    7.4230   -1.0098    0.0000 C
    6.5249   -0.4820    0.0000 C
    6.5410    0.5595    0.0000 C
    5.6750    1.0595    0.0000 C
    4.7810    0.5248    0.0000 C
    3.8749    1.0387    0.0000 C
    3.8749    2.0803    0.0000 C
    4.7810    2.5942    0.0000 C
    5.6750    2.0595    0.0000 C
    6.5410    2.5595    0.0000 C
    7.4070    2.0595    0.0000 C
    7.4070    1.0595    0.0000 C
    8.3170    0.5526    0.0000 C
    8.3250   -0.4890    0.0000 C
    2.9438    2.6372    0.0000 C
    2.0000    2.1020    0.0000 C
    2.0000    1.0170    0.0000 C
    2.9438    0.4818    0.0000 C
   1    2    5    5
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   5    6    5    5
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  21   22    5    5
  10   22    5    5