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graphkit-learn/datasets/Alkane/molecule005.ct

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  1. molecule4.ct

  2. 4 3

  3.    -1.9486    0.3750    0.0000 C

  4.    -0.6495   -0.3750    0.0000 C

  5.     0.6495    0.3750    0.0000 C

  6.     1.9486   -0.3750    0.0000 C

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  9. 3 4  1  1