COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       4.931   0.981  -0.655  1.00  0.00           C  
HETATM    2  C   UNL     1       3.993   0.358  -1.691  1.00  0.00           C  
HETATM    3  C   UNL     1       3.109  -0.662  -1.020  1.00  0.00           C  
HETATM    4  C   UNL     1       1.879  -0.413  -0.574  1.00  0.00           C  
HETATM    5  C   UNL     1       1.218  -1.559   0.039  1.00  0.00           C  
HETATM    6  C   UNL     1       2.026  -2.696   0.032  1.00  0.00           C  
HETATM    7  S   UNL     1       3.566  -2.329  -0.731  1.00  0.00           S  
HETATM    8  N   UNL     1       1.556  -3.832   0.562  1.00  0.00           N  
HETATM    9  C   UNL     1       0.352  -3.889   1.084  1.00  0.00           C  
HETATM   10  N   UNL     1      -0.450  -2.840   1.115  1.00  0.00           N  
HETATM   11  C   ACE A   0      -0.072  -1.673   0.615  1.00  0.00           C  
HETATM   12  N   UNL     1      -0.922  -0.583   0.655  1.00  0.00           N  
HETATM   13  CA  UNL     1      -2.253  -0.714   1.253  1.00  0.00           C  
HETATM   14  CB  UNL     1      -3.188   0.339   0.653  1.00  0.00           C  
HETATM   15  CG  UNL     1      -3.381   0.061  -0.815  1.00  0.00           C  
HETATM   16  CD1 UNL     1      -4.413  -0.758  -1.234  1.00  0.00           C  
HETATM   17  CE1 UNL     1      -4.591  -1.013  -2.580  1.00  0.00           C  
HETATM   18  CZ  UNL     1      -3.737  -0.448  -3.509  1.00  0.00           C  
HETATM   19  CE2 UNL     1      -2.705   0.371  -3.091  1.00  0.00           C  
HETATM   20  CD2 UNL     1      -2.530   0.630  -1.745  1.00  0.00           C  
HETATM   21  C   UNL     1      -2.157  -0.510   2.743  1.00  0.00           C  
HETATM   22  O   UNL     1      -1.086  -0.279   3.253  1.00  0.00           O  
HETATM   23  OXT UNL     1      -3.260  -0.585   3.503  1.00  0.00           O  
HETATM   24  C   UNL     1       1.236   0.917  -0.692  1.00  0.00           C  
HETATM   25  C   UNL     1       1.257   1.802   0.385  1.00  0.00           C  
HETATM   26  C   UNL     1       1.934   1.409   1.673  1.00  0.00           C  
HETATM   27  C   UNL     1       0.656   3.040   0.270  1.00  0.00           C  
HETATM   28 CL   UNL     1       0.681   4.144   1.609  1.00  0.00          Cl  
HETATM   29  C   UNL     1       0.033   3.402  -0.913  1.00  0.00           C  
HETATM   30  C   UNL     1       0.009   2.527  -1.984  1.00  0.00           C  
HETATM   31  C   UNL     1       0.612   1.290  -1.882  1.00  0.00           C  
HETATM   32  H   UNL     1       5.559   1.730  -1.137  1.00  0.00           H  
HETATM   33  H   UNL     1       4.342   1.452   0.132  1.00  0.00           H  
HETATM   34  H   UNL     1       5.561   0.204  -0.222  1.00  0.00           H  
HETATM   35  H   UNL     1       3.374   1.138  -2.136  1.00  0.00           H  
HETATM   36  H   UNL     1       4.581  -0.127  -2.469  1.00  0.00           H  
HETATM   37  H   UNL     1       0.008  -4.823   1.503  1.00  0.00           H  
HETATM   38  H   UNL     1      -0.638   0.268   0.286  1.00  0.00           H  
HETATM   39  HA  UNL     1      -2.648  -1.709   1.047  1.00  0.00           H  
HETATM   40  HB1 UNL     1      -4.152   0.301   1.161  1.00  0.00           H  
HETATM   41  HB2 UNL     1      -2.749   1.329   0.781  1.00  0.00           H  
HETATM   42  HD1 UNL     1      -5.081  -1.199  -0.508  1.00  0.00           H  
HETATM   43  HE1 UNL     1      -5.397  -1.653  -2.907  1.00  0.00           H  
HETATM   44  HZ  UNL     1      -3.875  -0.648  -4.562  1.00  0.00           H  
HETATM   45  HE2 UNL     1      -2.037   0.812  -3.817  1.00  0.00           H  
HETATM   46  HD2 UNL     1      -1.727   1.273  -1.418  1.00  0.00           H  
HETATM   47  HXT UNL     1      -3.148  -0.447   4.454  1.00  0.00           H  
HETATM   48  H   UNL     1       2.955   1.791   1.677  1.00  0.00           H  
HETATM   49  H   UNL     1       1.385   1.829   2.515  1.00  0.00           H  
HETATM   50  H   UNL     1       1.953   0.322   1.757  1.00  0.00           H  
HETATM   51  H   UNL     1      -0.436   4.371  -0.999  1.00  0.00           H  
HETATM   52  H   UNL     1      -0.478   2.815  -2.904  1.00  0.00           H  
HETATM   53  H   UNL     1       0.597   0.610  -2.721  1.00  0.00           H  
CONECT    1    2   32   33   34                                       
CONECT    2    1    3   35   36                                       
CONECT    3    7    2    4    4                                       
CONECT    4    3    3    5   24                                       
CONECT    5    6    4   11   11                                       
CONECT    6    8    8    7    5                                       
CONECT    7    6    3                                                 
CONECT    8    6    6    9                                            
CONECT    9    8   10   10   37                                       
CONECT   10    9    9   11                                            
CONECT   11   10    5    5   12                                       
CONECT   12   11   13   38                                            
CONECT   13   21   12   14   39                                       
CONECT   14   13   15   40   41                                       
CONECT   15   14   16   16   20                                       
CONECT   16   15   15   17   42                                       
CONECT   17   16   18   18   43                                       
CONECT   18   17   17   19   44                                       
CONECT   19   20   20   18   45                                       
CONECT   20   15   19   19   46                                       
CONECT   21   22   22   23   13                                       
CONECT   22   21   21                                                 
CONECT   23   21   47                                                 
CONECT   24    4   31   31   25                                       
CONECT   25   24   26   27   27                                       
CONECT   26   25   48   49   50                                       
CONECT   27   25   25   29   28                                       
CONECT   28   27                                                      
CONECT   29   30   30   27   51                                       
CONECT   30   31   29   29   52                                       
CONECT   31   24   24   30   53                                       
CONECT   32    1                                                      
CONECT   33    1                                                      
CONECT   34    1                                                      
CONECT   35    2                                                      
CONECT   36    2                                                      
CONECT   37    9                                                      
CONECT   38   12                                                      
CONECT   39   13                                                      
CONECT   40   14                                                      
CONECT   41   14                                                      
CONECT   42   16                                                      
CONECT   43   17                                                      
CONECT   44   18                                                      
CONECT   45   19                                                      
CONECT   46   20                                                      
CONECT   47   23                                                      
CONECT   48   26                                                      
CONECT   49   26                                                      
CONECT   50   26                                                      
CONECT   51   29                                                      
CONECT   52   30                                                      
CONECT   53   31                                                      
MASTER        0    0    0    0    0    0    0    0   53    0   53    0
END
