1C     -0.529   0.246  -0.840   
    2C     -0.731  -1.130  -0.917  
    3C     -0.359  -1.863  -2.064   
    4C      0.202  -1.241  -3.163  
    5C      0.402   0.132  -3.065   
    6C      0.101   0.868  -1.913  
    7C      0.488   2.231  -2.191  
    8C      1.022   2.257  -3.466   
    9N      0.946   0.977  -3.991 
   10C      0.465   3.389  -1.262   
   11C     -0.956   3.871  -0.903  
   12C     -0.833   4.993   0.107   
   13O     -0.794   6.201  -0.416   
   14O     -0.686   4.791   1.289  
   15N     -1.702   4.281  -2.063  
   16C     -2.958   4.760  -1.960   
   17C     -3.569   5.304  -3.212  
   18O     -3.529   4.763  -0.885  
   19H     -0.538   0.544   0.006  
   20H     -1.068  -1.814  -0.412  
   21H     -0.560  -2.928  -2.380   
   22H      0.463  -1.658  -4.198   
   23H      1.203   0.777  -4.735  
   24H      1.292   3.213  -3.854   
   25H      0.911   4.405  -1.549  
   26H      1.046   2.980  -0.481 
   27H     -1.367   2.928  -0.618 
   28H     -1.322   4.379  -2.842  
   29H     -4.333   4.820  -3.348 
   30H     -4.146   6.426  -2.949   
   31H     -3.055   5.208  -3.992