No title                                
           1
    18.130523    0.000000    0.000000
     0.000000   18.130523    0.000000
     0.000000    0.000000   18.130523
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No title                                
           1
    18.987099    0.128242    0.181935
     0.128242   18.896962    0.011716
     0.181935    0.011716   18.997157
   C    H    N    O    F 
   290   190    10    40    30
Direct configuration=     2
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