COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      -0.593  -1.517  -1.355  1.00  0.00           C  
HETATM    2  S   UNL     1      -0.308   0.147  -2.046  1.00  0.00           S  
HETATM    3  C   UNL     1       1.500   0.274  -1.886  1.00  0.00           C  
HETATM    4  C   UNL     1       1.987  -0.233  -0.568  1.00  0.00           C  
HETATM    5  C   UNL     1       3.341   0.262  -0.131  1.00  0.00           C  
HETATM    6  S   UNL     1       4.630  -0.620  -1.045  1.00  0.00           S  
HETATM    7  C   UNL     1       6.025   0.114  -0.375  1.00  0.00           C  
HETATM    8  N   UNL     1       5.875   1.050   0.550  1.00  0.00           N  
HETATM    9  C   UNL     1       6.932   1.649   1.100  1.00  0.00           C  
HETATM   10  O   UNL     1       6.781   2.507   1.949  1.00  0.00           O  
HETATM   11  C   UNL     1       8.306   1.250   0.659  1.00  0.00           C  
HETATM   12  O   UNL     1       9.292   1.773   1.137  1.00  0.00           O  
HETATM   13  N   UNL     1       8.418   0.290  -0.288  1.00  0.00           N  
HETATM   14  N   UNL     1       7.250  -0.287  -0.806  1.00  0.00           N  
HETATM   15  C   UNL     1       7.351  -1.331  -1.828  1.00  0.00           C  
HETATM   16  CA  UNL     1       1.376  -1.064   0.266  1.00  0.00           C  
HETATM   17  N   UNL     1       0.091  -1.536  -0.034  1.00  0.00           N  
HETATM   18  C   UNL     1      -1.027  -1.961   0.543  1.00  0.00           C  
HETATM   19  O   UNL     1      -1.253  -2.399   1.651  1.00  0.00           O  
HETATM   20  CA  UNL     1      -1.922  -1.713  -0.648  1.00  0.00           C  
HETATM   21  N   UNL     1      -2.738  -0.501  -0.549  1.00  0.00           N  
HETATM   22  C   UNL     1      -4.054  -0.595  -0.271  1.00  0.00           C  
HETATM   23  O   UNL     1      -4.562  -1.685  -0.102  1.00  0.00           O  
HETATM   24  C   UNL     1      -4.879   0.632  -0.171  1.00  0.00           C  
HETATM   25  N   UNL     1      -4.333   1.801  -0.352  1.00  0.00           N  
HETATM   26  O   UNL     1      -5.144   2.962  -0.395  1.00  0.00           O  
HETATM   27  C   UNL     1      -4.414   4.173  -0.599  1.00  0.00           C  
HETATM   28  C   UNL     1      -6.322   0.529   0.135  1.00  0.00           C  
HETATM   29  C   UNL     1      -7.070   1.601   0.462  1.00  0.00           C  
HETATM   30  S   UNL     1      -8.721   1.058   0.747  1.00  0.00           S  
HETATM   31  C   UNL     1      -8.242  -0.599   0.390  1.00  0.00           C  
HETATM   32  N   UNL     1      -9.086  -1.696   0.408  1.00  0.00           N  
HETATM   33  N   UNL     1      -6.979  -0.631   0.100  1.00  0.00           N  
HETATM   34  C   UNL     1       2.049  -1.491   1.506  1.00  0.00           C  
HETATM   35  O   UNL     1       2.464  -2.628   1.611  1.00  0.00           O  
HETATM   36  OXT UNL     1       2.203  -0.621   2.523  1.00  0.00           O  
HETATM   37  H   UNL     1      -0.306  -2.325  -2.028  1.00  0.00           H  
HETATM   38  H   UNL     1       1.967  -0.306  -2.682  1.00  0.00           H  
HETATM   39  H   UNL     1       1.792   1.318  -1.991  1.00  0.00           H  
HETATM   40  H   UNL     1       3.420   1.331  -0.332  1.00  0.00           H  
HETATM   41  H   UNL     1       3.466   0.084   0.937  1.00  0.00           H  
HETATM   42  H   UNL     1       9.290   0.005  -0.601  1.00  0.00           H  
HETATM   43  H   UNL     1       7.353  -0.873  -2.817  1.00  0.00           H  
HETATM   44  H   UNL     1       8.276  -1.890  -1.686  1.00  0.00           H  
HETATM   45  H   UNL     1       6.501  -2.007  -1.742  1.00  0.00           H  
HETATM   46  HA  UNL     1      -2.483  -2.587  -0.979  1.00  0.00           H  
HETATM   47  H   UNL     1      -2.332   0.370  -0.684  1.00  0.00           H  
HETATM   48  H   UNL     1      -5.106   5.015  -0.621  1.00  0.00           H  
HETATM   49  H   UNL     1      -3.701   4.309   0.214  1.00  0.00           H  
HETATM   50  H   UNL     1      -3.878   4.119  -1.547  1.00  0.00           H  
HETATM   51  H   UNL     1      -6.716   2.619   0.538  1.00  0.00           H  
HETATM   52  H   UNL     1      -8.742  -2.576   0.191  1.00  0.00           H  
HETATM   53  H   UNL     1     -10.022  -1.584   0.637  1.00  0.00           H  
HETATM   54  HXT UNL     1       2.650  -0.947   3.316  1.00  0.00           H  
CONECT    1   20   17    2   37                                       
CONECT    2    1    3                                                 
CONECT    3    2    4   38   39                                       
CONECT    4   16   16    3    5                                       
CONECT    5    4    6   40   41                                       
CONECT    6    5    7                                                 
CONECT    7    6    8    8   14                                       
CONECT    8    7    7    9                                            
CONECT    9    8   10   10   11                                       
CONECT   10    9    9                                                 
CONECT   11    9   13   12   12                                       
CONECT   12   11   11                                                 
CONECT   13   14   11   42                                            
CONECT   14    7   15   13                                            
CONECT   15   14   43   44   45                                       
CONECT   16   17   34    4    4                                       
CONECT   17   18    1   16                                            
CONECT   18   19   19   20   17                                       
CONECT   19   18   18                                                 
CONECT   20   21   18    1   46                                       
CONECT   21   20   22   47                                            
CONECT   22   21   24   23   23                                       
CONECT   23   22   22                                                 
CONECT   24   28   25   25   22                                       
CONECT   25   24   24   26                                            
CONECT   26   27   25                                                 
CONECT   27   26   48   49   50                                       
CONECT   28   33   29   29   24                                       
CONECT   29   30   28   28   51                                       
CONECT   30   31   29                                                 
CONECT   31   32   33   33   30                                       
CONECT   32   31   52   53                                            
CONECT   33   31   31   28                                            
CONECT   34   35   35   16   36                                       
CONECT   35   34   34                                                 
CONECT   36   34   54                                                 
CONECT   37    1                                                      
CONECT   38    3                                                      
CONECT   39    3                                                      
CONECT   40    5                                                      
CONECT   41    5                                                      
CONECT   42   13                                                      
CONECT   43   15                                                      
CONECT   44   15                                                      
CONECT   45   15                                                      
CONECT   46   20                                                      
CONECT   47   21                                                      
CONECT   48   27                                                      
CONECT   49   27                                                      
CONECT   50   27                                                      
CONECT   51   29                                                      
CONECT   52   32                                                      
CONECT   53   32                                                      
CONECT   54   36                                                      
MASTER        0    0    0    0    0    0    0    0   54    0   54    0
END
