No title                                
           1
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     0.000000   16.296074    0.000000
     0.000000    0.000000   16.296074
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No title                                
           1
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     0.069527   17.039202    0.010588
     0.109373    0.010588   16.993739
   C    H    N    O 
   220   145    10    45
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No title                                
           1
    16.810784    0.034378    0.054080
     0.034378   16.663513    0.005235
     0.054080    0.005235   16.641034
   C    H    N    O 
   220   145    10    45
Direct configuration=     3
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