COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  S   UNL     1       2.558   1.544  -0.439  1.00  0.00           S  
HETATM    2  C   UNL     1       0.194  -3.141   0.009  1.00  0.00           C  
HETATM    3  C   UNL     1      -1.467  -4.868  -0.150  1.00  0.00           C  
HETATM    4  C   UNL     1     -10.484   1.470   1.357  1.00  0.00           C  
HETATM    5  OXT UNL     1      -2.123   2.443  -0.066  1.00  0.00           O  
HETATM    6  C   UNL     1      -3.429   2.112  -0.025  1.00  0.00           C  
HETATM    7  O   UNL     1      -4.275   2.983  -0.002  1.00  0.00           O  
HETATM    8  CA  UNL     1      -3.831   0.691  -0.009  1.00  0.00           C  
HETATM    9  C   UNL     1      -5.189   0.354   0.028  1.00  0.00           C  
HETATM   10  O   UNL     1      -6.137   1.323   0.048  1.00  0.00           O  
HETATM   11  C   UNL     1      -7.501   0.896   0.085  1.00  0.00           C  
HETATM   12  C   UNL     1      -8.418   2.121   0.103  1.00  0.00           C  
HETATM   13  C   UNL     1      -9.856   1.671   0.142  1.00  0.00           C  
HETATM   14  C   UNL     1     -10.546   1.458  -1.037  1.00  0.00           C  
HETATM   15  C   UNL     1     -11.865   1.046  -1.001  1.00  0.00           C  
HETATM   16  C   UNL     1     -12.493   0.846   0.214  1.00  0.00           C  
HETATM   17  C   UNL     1     -11.802   1.052   1.393  1.00  0.00           C  
HETATM   18  C   UNL     1      -5.554  -0.992   0.043  1.00  0.00           C  
HETATM   19  C   UNL     1      -4.556  -1.946   0.021  1.00  0.00           C  
HETATM   20  N   UNL     1      -2.901  -0.256  -0.034  1.00  0.00           N  
HETATM   21  C   UNL     1      -3.219  -1.539  -0.015  1.00  0.00           C  
HETATM   22  C   UNL     1      -2.143  -2.561  -0.039  1.00  0.00           C  
HETATM   23  C   UNL     1      -2.464  -3.915  -0.130  1.00  0.00           C  
HETATM   24  C   UNL     1      -0.135  -4.494  -0.078  1.00  0.00           C  
HETATM   25  C   UNL     1       0.924  -5.563  -0.090  1.00  0.00           C  
HETATM   26  C   UNL     1       2.266  -5.008  -0.558  1.00  0.00           C  
HETATM   27  C   UNL     1       2.650  -3.803   0.310  1.00  0.00           C  
HETATM   28  C   UNL     1      -0.809  -2.173   0.031  1.00  0.00           C  
HETATM   29  C   UNL     1       1.612  -2.726   0.072  1.00  0.00           C  
HETATM   30  N   UNL     1       1.955  -1.482  -0.071  1.00  0.00           N  
HETATM   31  N   UNL     1       3.306  -1.116  -0.007  1.00  0.00           N  
HETATM   32  C   UNL     1       3.672   0.210  -0.159  1.00  0.00           C  
HETATM   33  N   UNL     1       4.886   0.659  -0.118  1.00  0.00           N  
HETATM   34  C   UNL     1       3.910   2.672  -0.481  1.00  0.00           C  
HETATM   35  C   UNL     1       5.050   1.973  -0.287  1.00  0.00           C  
HETATM   36  C   UNL     1       6.376   2.614  -0.263  1.00  0.00           C  
HETATM   37  O   UNL     1       6.473   3.816  -0.421  1.00  0.00           O  
HETATM   38  N   UNL     1       7.481   1.868  -0.065  1.00  0.00           N  
HETATM   39  C   UNL     1       8.800   2.505  -0.041  1.00  0.00           C  
HETATM   40  C   UNL     1       9.859   1.459   0.195  1.00  0.00           C  
HETATM   41  C   UNL     1      10.239   1.139   1.485  1.00  0.00           C  
HETATM   42  C   UNL     1      11.211   0.180   1.701  1.00  0.00           C  
HETATM   43  C   UNL     1      10.445   0.815  -0.879  1.00  0.00           C  
HETATM   44  C   UNL     1      11.416  -0.145  -0.663  1.00  0.00           C  
HETATM   45  C   UNL     1      11.802  -0.460   0.627  1.00  0.00           C  
HETATM   46  H   UNL     1      -1.727  -5.914  -0.221  1.00  0.00           H  
HETATM   47  H   UNL     1      -9.945   1.635   2.278  1.00  0.00           H  
HETATM   48  HXT UNL     1      -1.909   3.386  -0.076  1.00  0.00           H  
HETATM   49  H   UNL     1      -7.717   0.293  -0.797  1.00  0.00           H  
HETATM   50  H   UNL     1      -7.671   0.301   0.982  1.00  0.00           H  
HETATM   51  H   UNL     1      -8.202   2.724   0.985  1.00  0.00           H  
HETATM   52  H   UNL     1      -8.248   2.716  -0.794  1.00  0.00           H  
HETATM   53  H   UNL     1     -10.055   1.615  -1.986  1.00  0.00           H  
HETATM   54  H   UNL     1     -12.404   0.880  -1.922  1.00  0.00           H  
HETATM   55  H   UNL     1     -13.524   0.524   0.242  1.00  0.00           H  
HETATM   56  H   UNL     1     -12.293   0.896   2.342  1.00  0.00           H  
HETATM   57  H   UNL     1      -6.594  -1.281   0.071  1.00  0.00           H  
HETATM   58  H   UNL     1      -4.806  -2.997   0.032  1.00  0.00           H  
HETATM   59  H   UNL     1      -3.499  -4.219  -0.186  1.00  0.00           H  
HETATM   60  H   UNL     1       1.036  -5.965   0.917  1.00  0.00           H  
HETATM   61  H   UNL     1       0.615  -6.364  -0.761  1.00  0.00           H  
HETATM   62  H   UNL     1       3.030  -5.780  -0.467  1.00  0.00           H  
HETATM   63  H   UNL     1       2.186  -4.696  -1.599  1.00  0.00           H  
HETATM   64  H   UNL     1       2.653  -4.090   1.362  1.00  0.00           H  
HETATM   65  H   UNL     1       3.636  -3.439   0.023  1.00  0.00           H  
HETATM   66  H   UNL     1      -0.552  -1.126   0.102  1.00  0.00           H  
HETATM   67  H   UNL     1       3.985  -1.792   0.145  1.00  0.00           H  
HETATM   68  H   UNL     1       3.841   3.739  -0.636  1.00  0.00           H  
HETATM   69  H   UNL     1       7.403   0.909   0.062  1.00  0.00           H  
HETATM   70  H   UNL     1       8.982   2.998  -0.995  1.00  0.00           H  
HETATM   71  H   UNL     1       8.832   3.242   0.762  1.00  0.00           H  
HETATM   72  H   UNL     1       9.778   1.639   2.323  1.00  0.00           H  
HETATM   73  H   UNL     1      11.509  -0.070   2.708  1.00  0.00           H  
HETATM   74  H   UNL     1      10.144   1.062  -1.886  1.00  0.00           H  
HETATM   75  H   UNL     1      11.874  -0.648  -1.502  1.00  0.00           H  
HETATM   76  H   UNL     1      12.561  -1.209   0.796  1.00  0.00           H  
CONECT    1   34   32                                                 
CONECT    2   28   29   24   24                                       
CONECT    3   23   23   24   46                                       
CONECT    4   17   17   13   47                                       
CONECT    5    6   48                                                 
CONECT    6    8    7    7    5                                       
CONECT    7    6    6                                                 
CONECT    8    9    6   20   20                                       
CONECT    9   10   18   18    8                                       
CONECT   10   11    9                                                 
CONECT   11   12   10   49   50                                       
CONECT   12   13   11   51   52                                       
CONECT   13   14   14    4   12                                       
CONECT   14   15   13   13   53                                       
CONECT   15   16   16   14   54                                       
CONECT   16   15   15   17   55                                       
CONECT   17   16    4    4   56                                       
CONECT   18    9    9   19   57                                       
CONECT   19   18   21   21   58                                       
CONECT   20    8    8   21                                            
CONECT   21   19   19   20   22                                       
CONECT   22   21   28   28   23                                       
CONECT   23   22    3    3   59                                       
CONECT   24    2    2    3   25                                       
CONECT   25   24   26   60   61                                       
CONECT   26   27   25   62   63                                       
CONECT   27   29   26   64   65                                       
CONECT   28   22   22    2   66                                       
CONECT   29   30   30    2   27                                       
CONECT   30   31   29   29                                            
CONECT   31   32   30   67                                            
CONECT   32    1   33   33   31                                       
CONECT   33   35   32   32                                            
CONECT   34   35   35    1   68                                       
CONECT   35   36   34   34   33                                       
CONECT   36   37   37   38   35                                       
CONECT   37   36   36                                                 
CONECT   38   39   36   69                                            
CONECT   39   40   38   70   71                                       
CONECT   40   41   39   43   43                                       
CONECT   41   42   42   40   72                                       
CONECT   42   41   41   45   73                                       
CONECT   43   40   40   44   74                                       
CONECT   44   45   45   43   75                                       
CONECT   45   42   44   44   76                                       
CONECT   46    3                                                      
CONECT   47    4                                                      
CONECT   48    5                                                      
CONECT   49   11                                                      
CONECT   50   11                                                      
CONECT   51   12                                                      
CONECT   52   12                                                      
CONECT   53   14                                                      
CONECT   54   15                                                      
CONECT   55   16                                                      
CONECT   56   17                                                      
CONECT   57   18                                                      
CONECT   58   19                                                      
CONECT   59   23                                                      
CONECT   60   25                                                      
CONECT   61   25                                                      
CONECT   62   26                                                      
CONECT   63   26                                                      
CONECT   64   27                                                      
CONECT   65   27                                                      
CONECT   66   28                                                      
CONECT   67   31                                                      
CONECT   68   34                                                      
CONECT   69   38                                                      
CONECT   70   39                                                      
CONECT   71   39                                                      
CONECT   72   41                                                      
CONECT   73   42                                                      
CONECT   74   43                                                      
CONECT   75   44                                                      
CONECT   76   45                                                      
MASTER        0    0    0    0    0    0    0    0   76    0   76    0
END
