MD_573K__298K_BPADATPEQ3_4Nmol          
           1
    23.459119    0.000000    0.000000
     0.000000   23.459119    0.000000
     0.000000    0.000000   23.459119
   C    H    N    O 
   588   392    24    96
Direct configuration=     1
   0.73264712  0.28225065  0.20785432
   0.73099628  0.33136323  0.17593402
   0.76364688  0.37850720  0.18908884
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Direct configuration=     2
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