No title                                
           1
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     0.000000   16.653635    0.000000
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No title                                
           1
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     0.032091   16.978390   -0.273841
    -0.002711   -0.273841   16.918558
   C    H    N    O 
   245   170    10    40
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No title                                
           1
    16.704262    0.006409   -0.000541
     0.006409   16.718490   -0.054687
    -0.000541   -0.054687   16.706541
   C    H    N    O 
   245   170    10    40
Direct configuration=     3
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No title                                
           1
    16.730517    0.009732   -0.000822
     0.009732   16.752124   -0.083048
    -0.000822   -0.083048   16.733979
   C    H    N    O 
   245   170    10    40
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