COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       7.681  -4.378   0.165  1.00  0.00           C  
HETATM    2  N   UNL     1       6.447  -2.454   0.048  1.00  0.00           N  
HETATM    3  O   UNL     1       5.597  -0.130   0.083  1.00  0.00           O  
HETATM    4  S   UNL     1       8.809  -3.102   0.620  1.00  0.00           S  
HETATM    5  C   UNL     1       7.852  -5.754   0.048  1.00  0.00           C  
HETATM    6  N   UNL     1       7.715  -0.536   0.615  1.00  0.00           N  
HETATM    7  O   UNL     1      -0.701  -0.400  -2.251  1.00  0.00           O  
HETATM    8  S   UNL     1       0.629   3.374  -0.139  1.00  0.00           S  
HETATM    9  C   UNL     1       6.799  -6.553  -0.337  1.00  0.00           C  
HETATM   10  N   UNL     1       3.375   3.011   0.251  1.00  0.00           N  
HETATM   11  OXT UNL     1       1.412  -1.078  -2.147  1.00  0.00           O  
HETATM   12  C   UNL     1       5.563  -5.986  -0.611  1.00  0.00           C  
HETATM   13  N   UNL     1       2.006   1.389  -0.822  1.00  0.00           N  
HETATM   14  O   UNL     1      -4.584   0.603   0.593  1.00  0.00           O  
HETATM   15  C   UNL     1       5.376  -4.631  -0.501  1.00  0.00           C  
HETATM   16  N   UNL     1     -10.043  -0.031  -0.022  1.00  0.00           N  
HETATM   17  C   UNL     1       6.440  -3.793  -0.108  1.00  0.00           C  
HETATM   18  N   UNL     1     -10.891   0.856  -0.693  1.00  0.00           N  
HETATM   19  C   UNL     1       7.548  -1.895   0.414  1.00  0.00           C  
HETATM   20  C   UNL     1       6.678   0.306   0.428  1.00  0.00           C  
HETATM   21  C   UNL     1       6.857   1.757   0.642  1.00  0.00           C  
HETATM   22  C   UNL     1       8.097   2.255   1.038  1.00  0.00           C  
HETATM   23  C   UNL     1       8.257   3.611   1.237  1.00  0.00           C  
HETATM   24  C   UNL     1       7.190   4.468   1.046  1.00  0.00           C  
HETATM   25  C   UNL     1       5.952   3.980   0.653  1.00  0.00           C  
HETATM   26  C   UNL     1       5.780   2.630   0.447  1.00  0.00           C  
HETATM   27  C   UNL     1       4.459   2.054   0.009  1.00  0.00           C  
HETATM   28  C   UNL     1       3.701   4.314  -0.350  1.00  0.00           C  
HETATM   29  C   UNL     1       4.821   4.959   0.468  1.00  0.00           C  
HETATM   30  C   UNL     1       2.170   2.529  -0.233  1.00  0.00           C  
HETATM   31  CA  UNL     1       0.767   1.088  -1.224  1.00  0.00           C  
HETATM   32  C   UNL     1       0.442  -0.173  -1.905  1.00  0.00           C  
HETATM   33  C   UNL     1      -0.164   2.030  -0.957  1.00  0.00           C  
HETATM   34  C   UNL     1      -1.629   1.946  -1.300  1.00  0.00           C  
HETATM   35  C   UNL     1      -2.388   1.296  -0.141  1.00  0.00           C  
HETATM   36  C   UNL     1      -3.875   1.210  -0.490  1.00  0.00           C  
HETATM   37  C   UNL     1      -5.926   0.451   0.443  1.00  0.00           C  
HETATM   38  C   UNL     1      -6.546   0.872  -0.724  1.00  0.00           C  
HETATM   39  C   UNL     1      -7.909   0.713  -0.879  1.00  0.00           C  
HETATM   40  C   UNL     1      -8.659   0.131   0.134  1.00  0.00           C  
HETATM   41  C   UNL     1      -8.038  -0.291   1.302  1.00  0.00           C  
HETATM   42  C   UNL     1      -6.675  -0.131   1.456  1.00  0.00           C  
HETATM   43  C   UNL     1     -12.118   0.417  -0.659  1.00  0.00           C  
HETATM   44  C   UNL     1     -12.116  -0.842   0.076  1.00  0.00           C  
HETATM   45  C   UNL     1     -13.089  -1.772   0.449  1.00  0.00           C  
HETATM   46  C   UNL     1     -11.448  -3.023   1.474  1.00  0.00           C  
HETATM   47  C   UNL     1     -10.776  -1.075   0.462  1.00  0.00           C  
HETATM   48  N   UNL     1     -10.496  -2.174   1.156  1.00  0.00           N  
HETATM   49  N   UNL     1     -12.715  -2.830   1.146  1.00  0.00           N  
HETATM   50  H   UNL     1       8.814  -6.198   0.260  1.00  0.00           H  
HETATM   51  H   UNL     1       8.578  -0.188   0.890  1.00  0.00           H  
HETATM   52  H   UNL     1       6.935  -7.621  -0.427  1.00  0.00           H  
HETATM   53  HXT UNL     1       1.150  -1.893  -2.597  1.00  0.00           H  
HETATM   54  H   UNL     1       4.740  -6.617  -0.913  1.00  0.00           H  
HETATM   55  H   UNL     1       4.408  -4.204  -0.717  1.00  0.00           H  
HETATM   56  H   UNL     1       8.929   1.583   1.189  1.00  0.00           H  
HETATM   57  H   UNL     1       9.217   4.002   1.543  1.00  0.00           H  
HETATM   58  H   UNL     1       7.322   5.528   1.204  1.00  0.00           H  
HETATM   59  H   UNL     1       4.263   1.139   0.567  1.00  0.00           H  
HETATM   60  H   UNL     1       4.503   1.823  -1.056  1.00  0.00           H  
HETATM   61  H   UNL     1       4.035   4.170  -1.378  1.00  0.00           H  
HETATM   62  H   UNL     1       2.819   4.954  -0.337  1.00  0.00           H  
HETATM   63  H   UNL     1       4.433   5.253   1.443  1.00  0.00           H  
HETATM   64  H   UNL     1       5.188   5.842  -0.055  1.00  0.00           H  
HETATM   65  H   UNL     1      -2.020   2.948  -1.474  1.00  0.00           H  
HETATM   66  H   UNL     1      -1.757   1.345  -2.201  1.00  0.00           H  
HETATM   67  H   UNL     1      -1.997   0.293   0.032  1.00  0.00           H  
HETATM   68  H   UNL     1      -2.260   1.897   0.759  1.00  0.00           H  
HETATM   69  H   UNL     1      -4.003   0.609  -1.390  1.00  0.00           H  
HETATM   70  H   UNL     1      -4.266   2.213  -0.663  1.00  0.00           H  
HETATM   71  H   UNL     1      -5.963   1.325  -1.512  1.00  0.00           H  
HETATM   72  H   UNL     1      -8.392   1.042  -1.787  1.00  0.00           H  
HETATM   73  H   UNL     1      -8.621  -0.744   2.091  1.00  0.00           H  
HETATM   74  H   UNL     1      -6.191  -0.463   2.362  1.00  0.00           H  
HETATM   75  H   UNL     1     -12.980   0.898  -1.096  1.00  0.00           H  
HETATM   76  H   UNL     1     -14.124  -1.629   0.174  1.00  0.00           H  
HETATM   77  H   UNL     1     -11.188  -3.907   2.038  1.00  0.00           H  
CONECT    1    4    5    5   17                                       
CONECT    2   19   19   17                                            
CONECT    3   20   20                                                 
CONECT    4   19    1                                                 
CONECT    5    1    1    9   50                                       
CONECT    6   20   19   51                                            
CONECT    7   32   32                                                 
CONECT    8   33   30                                                 
CONECT    9    5   12   12   52                                       
CONECT   10   30   28   27                                            
CONECT   11   32   53                                                 
CONECT   12    9    9   15   54                                       
CONECT   13   31   30   30                                            
CONECT   14   37   36                                                 
CONECT   15   17   17   12   55                                       
CONECT   16   47   18   40                                            
CONECT   17    1    2   15   15                                       
CONECT   18   43   43   16                                            
CONECT   19    4    6    2    2                                       
CONECT   20    3    3   21    6                                       
CONECT   21   26   26   22   20                                       
CONECT   22   23   23   21   56                                       
CONECT   23   24   22   22   57                                       
CONECT   24   25   25   23   58                                       
CONECT   25   29   24   24   26                                       
CONECT   26   25   27   21   21                                       
CONECT   27   10   26   59   60                                       
CONECT   28   29   10   61   62                                       
CONECT   29   28   25   63   64                                       
CONECT   30   13   13   10    8                                       
CONECT   31   32   13   33   33                                       
CONECT   32    7    7   11   31                                       
CONECT   33   31   31   34    8                                       
CONECT   34   33   35   65   66                                       
CONECT   35   34   36   67   68                                       
CONECT   36   14   35   69   70                                       
CONECT   37   38   38   42   14                                       
CONECT   38   39   37   37   71                                       
CONECT   39   40   40   38   72                                       
CONECT   40   16   39   39   41                                       
CONECT   41   40   42   42   73                                       
CONECT   42   41   41   37   74                                       
CONECT   43   44   18   18   75                                       
CONECT   44   45   45   47   43                                       
CONECT   45   49   44   44   76                                       
CONECT   46   49   49   48   77                                       
CONECT   47   48   48   44   16                                       
CONECT   48   46   47   47                                            
CONECT   49   46   46   45                                            
CONECT   50    5                                                      
CONECT   51    6                                                      
CONECT   52    9                                                      
CONECT   53   11                                                      
CONECT   54   12                                                      
CONECT   55   15                                                      
CONECT   56   22                                                      
CONECT   57   23                                                      
CONECT   58   24                                                      
CONECT   59   27                                                      
CONECT   60   27                                                      
CONECT   61   28                                                      
CONECT   62   28                                                      
CONECT   63   29                                                      
CONECT   64   29                                                      
CONECT   65   34                                                      
CONECT   66   34                                                      
CONECT   67   35                                                      
CONECT   68   35                                                      
CONECT   69   36                                                      
CONECT   70   36                                                      
CONECT   71   38                                                      
CONECT   72   39                                                      
CONECT   73   41                                                      
CONECT   74   42                                                      
CONECT   75   43                                                      
CONECT   76   45                                                      
CONECT   77   46                                                      
MASTER        0    0    0    0    0    0    0    0   77    0   77    0
END
