File: manycharges.mol

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  Marvin  09050806192D          

 14 16  0  0  0  0            999 V2000
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   -0.4125   -1.3848    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.2652    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3848    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.2652    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.3848    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.9723    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.1473    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  CHG  8   1  -1   2  -1   3  -1   4  -1   7  -1   8  -1  11  -1  12  -1
M  CHG  2  13  -1  14  -1
M  END