COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  S   UNK A   0       1.392   0.507  -4.216  1.00  0.00           S  
HETATM    2  O   UNK A   0       0.728  -0.370  -5.115  1.00  0.00           O  
HETATM    3  O   UNK A   0       0.904   1.830  -4.038  1.00  0.00           O  
HETATM    4  C   UNK A   0      -4.282   1.072  -3.845  1.00  0.00           C  
HETATM    5  C   UNK A   0      -3.193   1.017  -4.660  1.00  0.00           C  
HETATM    6  C   UNK A   0      -2.067   0.277  -4.304  1.00  0.00           C  
HETATM    7  C   UNK A   0      -2.024  -0.412  -3.131  1.00  0.00           C  
HETATM    8  C   UNK A   0      -3.131  -0.383  -2.266  1.00  0.00           C  
HETATM    9  C   UNK A   0      -4.274   0.373  -2.626  1.00  0.00           C  
HETATM   10  C   UNK A   0      -5.380   0.406  -1.759  1.00  0.00           C  
HETATM   11  C   UNK A   0      -5.336  -0.282  -0.586  1.00  0.00           C  
HETATM   12  C   UNK A   0      -4.210  -1.022  -0.230  1.00  0.00           C  
HETATM   13  C   UNK A   0      -3.121  -1.077  -1.044  1.00  0.00           C  
ATOM     14  O   VAL A   1       3.550   0.092   5.885  1.00  0.00           O  
ATOM     15  C   VAL A   1       3.021   1.291   5.316  1.00  0.00           C  
ATOM     16  N   VAL A   1       1.402  -0.010   4.024  1.00  0.00           N  
ATOM     17  CA  VAL A   1       1.541   1.088   4.983  1.00  0.00           C  
ATOM     18  CB  VAL A   1       0.773   0.748   6.262  1.00  0.00           C  
ATOM     19  CG  VAL A   1      -0.683   0.548   5.935  1.00  0.00           C  
ATOM     20  CD1 VAL A   1      -1.150  -0.708   5.597  1.00  0.00           C  
ATOM     21  CE1 VAL A   1      -2.486  -0.891   5.297  1.00  0.00           C  
ATOM     22  CZ  VAL A   1      -3.357   0.181   5.335  1.00  0.00           C  
ATOM     23  CE2 VAL A   1      -2.891   1.437   5.673  1.00  0.00           C  
ATOM     24  CD2 VAL A   1      -1.555   1.620   5.978  1.00  0.00           C  
ATOM     25  N   VAL A   1       1.054  -0.306   0.368  1.00  0.00           N  
ATOM     26  CA  VAL A   1       1.176  -0.868   1.715  1.00  0.00           C  
ATOM     27  C   VAL A   1       1.433   0.242   2.701  1.00  0.00           C  
ATOM     28  O   VAL A   1       1.667   1.364   2.303  1.00  0.00           O  
ATOM     29  CB  VAL A   1       2.339  -1.861   1.751  1.00  0.00           C  
ATOM     30  CG1 VAL A   1       2.008  -3.066   0.868  1.00  0.00           C  
ATOM     31  CG2 VAL A   1       3.607  -1.180   1.230  1.00  0.00           C  
HETATM   32  C   UNK A   0       0.270  -0.912  -0.545  1.00  0.00           C  
HETATM   33  O   UNK A   0      -0.334  -1.921  -0.252  1.00  0.00           O  
HETATM   34  C   UNK A   0       0.144  -0.334  -1.932  1.00  0.00           C  
HETATM   35  C   UNK A   0      -0.797  -1.206  -2.764  1.00  0.00           C  
HETATM   36  C   UNK A   0       1.523  -0.296  -2.595  1.00  0.00           C  
HETATM   37  C   UNK A   0       3.308   1.238  -6.025  1.00  0.00           C  
HETATM   38  C   UNK A   0       3.151   0.580  -4.653  1.00  0.00           C  
HETATM   39  C   UNK A   0       3.903   1.401  -3.604  1.00  0.00           C  
HETATM   40  C   UNK A   0       3.724  -0.837  -4.699  1.00  0.00           C  
HETATM   41  H   UNK A   0      -5.147   1.650  -4.134  1.00  0.00           H  
HETATM   42  H   UNK A   0      -3.201   1.555  -5.596  1.00  0.00           H  
HETATM   43  H   UNK A   0      -1.216   0.250  -4.968  1.00  0.00           H  
HETATM   44  H   UNK A   0      -6.259   0.976  -2.021  1.00  0.00           H  
HETATM   45  H   UNK A   0      -6.187  -0.255   0.078  1.00  0.00           H  
HETATM   46  H   UNK A   0      -4.201  -1.560   0.706  1.00  0.00           H  
HETATM   47  H   UNK A   0      -2.255  -1.654  -0.755  1.00  0.00           H  
ATOM     48  H   VAL A   1       4.482   0.262   6.080  1.00  0.00           H  
ATOM     49  H1  VAL A   1       3.568   1.533   4.405  1.00  0.00           H  
ATOM     50  H2  VAL A   1       3.124   2.108   6.029  1.00  0.00           H  
ATOM     51  H   VAL A   1       1.289  -0.920   4.342  1.00  0.00           H  
ATOM     52  HA  VAL A   1       1.137   2.002   4.549  1.00  0.00           H  
ATOM     53  HB1 VAL A   1       1.177  -0.166   6.697  1.00  0.00           H  
ATOM     54  HB2 VAL A   1       0.876   1.566   6.976  1.00  0.00           H  
ATOM     55  HD1 VAL A   1      -0.469  -1.546   5.567  1.00  0.00           H  
ATOM     56  HE1 VAL A   1      -2.850  -1.873   5.032  1.00  0.00           H  
ATOM     57  HZ  VAL A   1      -4.401   0.037   5.099  1.00  0.00           H  
ATOM     58  HE2 VAL A   1      -3.571   2.276   5.703  1.00  0.00           H  
ATOM     59  HD2 VAL A   1      -1.191   2.602   6.243  1.00  0.00           H  
ATOM     60  H   VAL A   1       1.537   0.500   0.133  1.00  0.00           H  
ATOM     61  HA  VAL A   1       0.251  -1.381   1.980  1.00  0.00           H  
ATOM     62  HB  VAL A   1       2.501  -2.194   2.776  1.00  0.00           H  
ATOM     63 HG11 VAL A   1       2.837  -3.773   0.894  1.00  0.00           H  
ATOM     64 HG12 VAL A   1       1.105  -3.551   1.239  1.00  0.00           H  
ATOM     65 HG13 VAL A   1       1.846  -2.732  -0.156  1.00  0.00           H  
ATOM     66 HG21 VAL A   1       3.472  -0.916   0.181  1.00  0.00           H  
ATOM     67 HG22 VAL A   1       3.799  -0.278   1.810  1.00  0.00           H  
ATOM     68 HG23 VAL A   1       4.451  -1.862   1.328  1.00  0.00           H  
HETATM   69  H   UNK A   0      -0.256   0.676  -1.869  1.00  0.00           H  
HETATM   70  H   UNK A   0      -0.287  -1.527  -3.672  1.00  0.00           H  
HETATM   71  H   UNK A   0      -1.091  -2.081  -2.184  1.00  0.00           H  
HETATM   72  H   UNK A   0       2.213   0.265  -1.965  1.00  0.00           H  
HETATM   73  H   UNK A   0       1.893  -1.313  -2.722  1.00  0.00           H  
HETATM   74  H   UNK A   0       4.365   1.282  -6.288  1.00  0.00           H  
HETATM   75  H   UNK A   0       2.772   0.654  -6.773  1.00  0.00           H  
HETATM   76  H   UNK A   0       2.899   2.248  -5.993  1.00  0.00           H  
HETATM   77  H   UNK A   0       3.495   2.411  -3.572  1.00  0.00           H  
HETATM   78  H   UNK A   0       3.791   0.932  -2.627  1.00  0.00           H  
HETATM   79  H   UNK A   0       4.960   1.445  -3.867  1.00  0.00           H  
HETATM   80  H   UNK A   0       3.188  -1.422  -5.446  1.00  0.00           H  
HETATM   81  H   UNK A   0       4.781  -0.793  -4.962  1.00  0.00           H  
HETATM   82  H   UNK A   0       3.612  -1.306  -3.722  1.00  0.00           H  
CONECT    1    2    2    3    3                                       
CONECT    1   36   38                                                 
CONECT    2    1    1                                                 
CONECT    3    1    1                                                 
CONECT    4    5    5    9   41                                       
CONECT    5    4    4    6   42                                       
CONECT    6    5    7    7   43                                       
CONECT    7    6    6    8   35                                       
CONECT    8    7    9    9   13                                       
CONECT    9    4    8    8   10                                       
CONECT   10    9   11   11   44                                       
CONECT   11   10   10   12   45                                       
CONECT   12   11   13   13   46                                       
CONECT   13    8   12   12   47                                       
CONECT   14   15   48                                                 
CONECT   15   14   17   49   50                                       
CONECT   16   17   27   51                                            
CONECT   17   15   16   18   52                                       
CONECT   18   17   19   53   54                                       
CONECT   19   18   20   20   24                                       
CONECT   20   19   19   21   55                                       
CONECT   21   20   22   22   56                                       
CONECT   22   21   21   23   57                                       
CONECT   23   22   24   24   58                                       
CONECT   24   19   23   23   59                                       
CONECT   25   26   32   60                                            
CONECT   26   25   27   29   61                                       
CONECT   27   16   26   28   28                                       
CONECT   28   27   27                                                 
CONECT   29   26   30   31   62                                       
CONECT   30   29   63   64   65                                       
CONECT   31   29   66   67   68                                       
CONECT   32   25   33   33   34                                       
CONECT   33   32   32                                                 
CONECT   34   32   35   36   69                                       
CONECT   35    7   34   70   71                                       
CONECT   36    1   34   72   73                                       
CONECT   37   38   74   75   76                                       
CONECT   38    1   37   39   40                                       
CONECT   39   38   77   78   79                                       
CONECT   40   38   80   81   82                                       
CONECT   41    4                                                      
CONECT   42    5                                                      
CONECT   43    6                                                      
CONECT   44   10                                                      
CONECT   45   11                                                      
CONECT   46   12                                                      
CONECT   47   13                                                      
CONECT   48   14                                                      
CONECT   49   15                                                      
CONECT   50   15                                                      
CONECT   51   16                                                      
CONECT   52   17                                                      
CONECT   53   18                                                      
CONECT   54   18                                                      
CONECT   55   20                                                      
CONECT   56   21                                                      
CONECT   57   22                                                      
CONECT   58   23                                                      
CONECT   59   24                                                      
CONECT   60   25                                                      
CONECT   61   26                                                      
CONECT   62   29                                                      
CONECT   63   30                                                      
CONECT   64   30                                                      
CONECT   65   30                                                      
CONECT   66   31                                                      
CONECT   67   31                                                      
CONECT   68   31                                                      
CONECT   69   34                                                      
CONECT   70   35                                                      
CONECT   71   35                                                      
CONECT   72   36                                                      
CONECT   73   36                                                      
CONECT   74   37                                                      
CONECT   75   37                                                      
CONECT   76   37                                                      
CONECT   77   39                                                      
CONECT   78   39                                                      
CONECT   79   39                                                      
CONECT   80   40                                                      
CONECT   81   40                                                      
CONECT   82   40                                                      
MASTER        0    0    0    0    0    0    0    0   82    0   82    0
END
