COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  O   UNL     1       0.171  -2.233  -2.181  1.00  0.00           O  
HETATM    2  C   UNL     1      -0.600  -2.402  -1.267  1.00  0.00           C  
HETATM    3  CA  UNL     1      -0.395  -1.673   0.035  1.00  0.00           C  
HETATM    4  C   UNL     1      -1.616  -0.799   0.329  1.00  0.00           C  
HETATM    5  S   UNL     1      -1.987   0.337  -1.081  1.00  0.00           S  
HETATM    6  C   UNL     1      -3.813   0.423  -0.835  1.00  0.00           C  
HETATM    7  C   UNL     1      -4.554   0.252  -2.162  1.00  0.00           C  
HETATM    8  C   UNL     1      -4.212   1.733  -0.153  1.00  0.00           C  
HETATM    9  CA  UNL     1      -4.063  -0.784   0.097  1.00  0.00           C  
HETATM   10  C   UNL     1      -4.564  -0.269   1.422  1.00  0.00           C  
HETATM   11  O   UNL     1      -3.834  -0.265   2.384  1.00  0.00           O  
HETATM   12  OXT UNL     1      -5.822   0.186   1.532  1.00  0.00           O  
HETATM   13  N   UNL     1      -2.873  -1.605   0.335  1.00  0.00           N  
HETATM   14  N   UNL     1       0.798  -0.828  -0.060  1.00  0.00           N  
HETATM   15  C   UNL     1       2.015  -1.350   0.189  1.00  0.00           C  
HETATM   16  O   UNL     1       2.135  -2.542   0.395  1.00  0.00           O  
HETATM   17  C   UNL     1       3.208  -0.471   0.213  1.00  0.00           C  
HETATM   18  N   UNL     1       4.398  -0.991   0.321  1.00  0.00           N  
HETATM   19  O   UNL     1       4.546  -2.381   0.548  1.00  0.00           O  
HETATM   20  C   UNL     1       5.949  -2.641   0.619  1.00  0.00           C  
HETATM   21  C   UNL     1       3.048   0.995   0.113  1.00  0.00           C  
HETATM   22  C   UNL     1       4.141   1.802  -0.064  1.00  0.00           C  
HETATM   23  S   UNL     1       3.363   3.411  -0.112  1.00  0.00           S  
HETATM   24  C   UNL     1       1.679   2.855   0.105  1.00  0.00           C  
HETATM   25  N   UNL     1       1.838   1.548   0.188  1.00  0.00           N  
HETATM   26  N   UNL     1       0.513   3.600   0.165  1.00  0.00           N  
HETATM   27  H   UNL     1      -1.436  -3.075  -1.384  1.00  0.00           H  
HETATM   28  HA  UNL     1      -0.264  -2.397   0.840  1.00  0.00           H  
HETATM   29  H   UNL     1      -1.492  -0.248   1.261  1.00  0.00           H  
HETATM   30  H   UNL     1      -5.625   0.172  -1.973  1.00  0.00           H  
HETATM   31  H   UNL     1      -4.362   1.115  -2.800  1.00  0.00           H  
HETATM   32  H   UNL     1      -4.205  -0.652  -2.660  1.00  0.00           H  
HETATM   33  H   UNL     1      -3.623   1.865   0.755  1.00  0.00           H  
HETATM   34  H   UNL     1      -4.026   2.567  -0.830  1.00  0.00           H  
HETATM   35  H   UNL     1      -5.271   1.702   0.103  1.00  0.00           H  
HETATM   36  HA  UNL     1      -4.836  -1.412  -0.346  1.00  0.00           H  
HETATM   37  HXT UNL     1      -6.144   0.517   2.382  1.00  0.00           H  
HETATM   38  H   UNL     1      -2.967  -1.989   1.263  1.00  0.00           H  
HETATM   39  H   UNL     1       0.712   0.107  -0.303  1.00  0.00           H  
HETATM   40  H   UNL     1       6.384  -2.067   1.438  1.00  0.00           H  
HETATM   41  H   UNL     1       6.114  -3.704   0.793  1.00  0.00           H  
HETATM   42  H   UNL     1       6.421  -2.349  -0.319  1.00  0.00           H  
HETATM   43  H   UNL     1       5.184   1.538  -0.150  1.00  0.00           H  
HETATM   44  H   UNL     1       0.549   4.566   0.084  1.00  0.00           H  
HETATM   45  H   UNL     1      -0.341   3.156   0.288  1.00  0.00           H  
CONECT    1    2    2                                                 
CONECT    2    1    1    3   27                                       
CONECT    3    2    4   14   28                                       
CONECT    4    3    5   13   29                                       
CONECT    5    4    6                                                 
CONECT    6    5    7    8    9                                       
CONECT    7    6   30   31   32                                       
CONECT    8    6   33   34   35                                       
CONECT    9    6   10   13   36                                       
CONECT   10    9   11   11   12                                       
CONECT   11   10   10                                                 
CONECT   12   10   37                                                 
CONECT   13    4    9   38                                            
CONECT   14    3   15   39                                            
CONECT   15   14   16   16   17                                       
CONECT   16   15   15                                                 
CONECT   17   15   18   18   21                                       
CONECT   18   17   17   19                                            
CONECT   19   18   20                                                 
CONECT   20   19   40   41   42                                       
CONECT   21   17   22   22   25                                       
CONECT   22   21   21   23   43                                       
CONECT   23   22   24                                                 
CONECT   24   23   25   25   26                                       
CONECT   25   21   24   24                                            
CONECT   26   24   44   45                                            
CONECT   27    2                                                      
CONECT   28    3                                                      
CONECT   29    4                                                      
CONECT   30    7                                                      
CONECT   31    7                                                      
CONECT   32    7                                                      
CONECT   33    8                                                      
CONECT   34    8                                                      
CONECT   35    8                                                      
CONECT   36    9                                                      
CONECT   37   12                                                      
CONECT   38   13                                                      
CONECT   39   14                                                      
CONECT   40   20                                                      
CONECT   41   20                                                      
CONECT   42   20                                                      
CONECT   43   22                                                      
CONECT   44   26                                                      
CONECT   45   26                                                      
MASTER        0    0    0    0    0    0    0    0   45    0   45    0
END
