COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      -0.691   1.236  -1.056  1.00  0.00           C  
HETATM    2  O   UNL     1      -1.313   2.071  -0.411  1.00  0.00           O  
HETATM    3  OXT UNL     1       0.666   1.204  -1.098  1.00  0.00           O  
HETATM    4  CA  UNL     1      -1.319   0.151  -1.913  1.00  0.00           C  
HETATM    5  N   UNL     1      -2.570  -0.232  -1.254  1.00  0.00           N  
HETATM    6  C   UNL     1      -1.619   0.663  -3.325  1.00  0.00           C  
HETATM    7  C   UNL     1      -0.372   1.160  -4.053  1.00  0.00           C  
HETATM    8  N   UNL     1       0.601   0.112  -4.206  1.00  0.00           N  
HETATM    9  C   UNL     1       0.633  -0.733  -5.310  1.00  0.00           C  
HETATM   10  O   UNL     1      -0.153  -0.675  -6.255  1.00  0.00           O  
HETATM   11  C   UNL     1       1.779  -1.739  -5.242  1.00  0.00           C  
HETATM   12  N   UNL     1       1.844  -2.460  -6.488  1.00  0.00           N  
HETATM   13  C   UNL     1       3.046  -2.878  -7.040  1.00  0.00           C  
HETATM   14  O   UNL     1       4.155  -2.686  -6.546  1.00  0.00           O  
HETATM   15  C   UNL     1       2.850  -3.594  -8.358  1.00  0.00           C  
HETATM   16  C   UNL     1       3.404  -4.991  -8.406  1.00  0.00           C  
HETATM   17  O   UNL     1       3.914  -5.560  -7.449  1.00  0.00           O  
HETATM   18  O   UNL     1       3.291  -5.553  -9.636  1.00  0.00           O  
HETATM   19  C   UNL     1       1.694  -2.679  -4.037  1.00  0.00           C  
HETATM   20  S   UNL     1       0.164  -3.668  -3.984  1.00  0.00           S  
HETATM   21  S   UNL     1       0.445  -4.757  -2.265  1.00  0.00           S  
HETATM   22  C   UNL     1      -0.296  -3.677  -1.018  1.00  0.00           C  
HETATM   23  C   UNL     1      -0.233  -4.242   0.403  1.00  0.00           C  
HETATM   24  N   UNL     1      -1.015  -5.445   0.544  1.00  0.00           N  
HETATM   25  C   UNL     1      -2.361  -5.419   0.879  1.00  0.00           C  
HETATM   26  O   UNL     1      -3.016  -4.401   1.087  1.00  0.00           O  
HETATM   27  C   UNL     1      -2.949  -6.808   0.985  1.00  0.00           C  
HETATM   28  C   UNL     1      -4.424  -6.893   0.702  1.00  0.00           C  
HETATM   29  O   UNL     1      -5.108  -5.944   0.340  1.00  0.00           O  
HETATM   30  O   UNL     1      -4.921  -8.138   0.905  1.00  0.00           O  
HETATM   31  C   UNL     1       1.190  -4.516   0.886  1.00  0.00           C  
HETATM   32  O   UNL     1       1.582  -5.634   1.215  1.00  0.00           O  
HETATM   33  N   UNL     1       1.961  -3.363   0.928  1.00  0.00           N  
HETATM   34  C   UNL     1       3.334  -3.360   1.374  1.00  0.00           C  
HETATM   35  C   UNL     1       4.300  -3.600   0.216  1.00  0.00           C  
HETATM   36  CA  UNL     1       5.766  -3.620   0.660  1.00  0.00           C  
HETATM   37  N   UNL     1       6.133  -2.307   1.198  1.00  0.00           N  
HETATM   38  C   UNL     1       6.693  -3.883  -0.513  1.00  0.00           C  
HETATM   39  O   UNL     1       7.531  -3.097  -0.938  1.00  0.00           O  
HETATM   40  OXT UNL     1       6.478  -5.101  -1.076  1.00  0.00           O  
HETATM   41  HXT UNL     1       1.121   1.898  -0.575  1.00  0.00           H  
HETATM   42  HA  UNL     1      -0.671  -0.731  -1.942  1.00  0.00           H  
HETATM   43  H1  UNL     1      -2.531  -0.483  -0.292  1.00  0.00           H  
HETATM   44  H2  UNL     1      -3.359  -0.422  -1.830  1.00  0.00           H  
HETATM   45  H   UNL     1      -2.072  -0.143  -3.919  1.00  0.00           H  
HETATM   46  H   UNL     1      -2.361   1.474  -3.290  1.00  0.00           H  
HETATM   47  H   UNL     1      -0.614   1.519  -5.057  1.00  0.00           H  
HETATM   48  H   UNL     1       0.109   1.972  -3.498  1.00  0.00           H  
HETATM   49  H   UNL     1       1.268  -0.038  -3.450  1.00  0.00           H  
HETATM   50  H   UNL     1       2.716  -1.171  -5.180  1.00  0.00           H  
HETATM   51  H   UNL     1       0.979  -2.671  -6.979  1.00  0.00           H  
HETATM   52  H   UNL     1       1.786  -3.640  -8.615  1.00  0.00           H  
HETATM   53  H   UNL     1       3.346  -3.002  -9.136  1.00  0.00           H  
HETATM   54  H   UNL     1       3.651  -6.463  -9.710  1.00  0.00           H  
HETATM   55  H   UNL     1       2.536  -3.378  -4.034  1.00  0.00           H  
HETATM   56  H   UNL     1       1.742  -2.100  -3.108  1.00  0.00           H  
HETATM   57  H   UNL     1      -1.335  -3.499  -1.315  1.00  0.00           H  
HETATM   58  H   UNL     1       0.229  -2.717  -1.061  1.00  0.00           H  
HETATM   59  H   UNL     1      -0.682  -3.516   1.092  1.00  0.00           H  
HETATM   60  H   UNL     1      -0.564  -6.344   0.392  1.00  0.00           H  
HETATM   61  H   UNL     1      -2.431  -7.497   0.307  1.00  0.00           H  
HETATM   62  H   UNL     1      -2.775  -7.167   2.006  1.00  0.00           H  
HETATM   63  H   UNL     1      -5.884  -8.232   0.740  1.00  0.00           H  
HETATM   64  H   UNL     1       1.568  -2.487   0.596  1.00  0.00           H  
HETATM   65  H   UNL     1       3.424  -4.142   2.134  1.00  0.00           H  
HETATM   66  H   UNL     1       3.520  -2.391   1.847  1.00  0.00           H  
HETATM   67  H   UNL     1       4.153  -2.807  -0.530  1.00  0.00           H  
HETATM   68  H   UNL     1       4.037  -4.544  -0.281  1.00  0.00           H  
HETATM   69  HA  UNL     1       5.930  -4.363   1.448  1.00  0.00           H  
HETATM   70  H1  UNL     1       5.610  -1.518   0.893  1.00  0.00           H  
HETATM   71  H2  UNL     1       7.002  -2.228   1.676  1.00  0.00           H  
HETATM   72  HXT UNL     1       7.040  -5.312  -1.851  1.00  0.00           H  
CONECT    1    2    2    3    4                                       
CONECT    2    1    1                                                 
CONECT    3    1   41                                                 
CONECT    4    1    5    6   42                                       
CONECT    5    4   43   44                                            
CONECT    6    4    7   45   46                                       
CONECT    7    6    8   47   48                                       
CONECT    8    7    9   49                                            
CONECT    9    8   10   10   11                                       
CONECT   10    9    9                                                 
CONECT   11    9   12   19   50                                       
CONECT   12   11   13   51                                            
CONECT   13   12   14   14   15                                       
CONECT   14   13   13                                                 
CONECT   15   13   16   52   53                                       
CONECT   16   15   17   17   18                                       
CONECT   17   16   16                                                 
CONECT   18   16   54                                                 
CONECT   19   11   20   55   56                                       
CONECT   20   19   21                                                 
CONECT   21   20   22                                                 
CONECT   22   21   23   57   58                                       
CONECT   23   22   24   31   59                                       
CONECT   24   23   25   60                                            
CONECT   25   24   26   26   27                                       
CONECT   26   25   25                                                 
CONECT   27   25   28   61   62                                       
CONECT   28   27   29   29   30                                       
CONECT   29   28   28                                                 
CONECT   30   28   63                                                 
CONECT   31   23   32   32   33                                       
CONECT   32   31   31                                                 
CONECT   33   31   34   64                                            
CONECT   34   33   35   65   66                                       
CONECT   35   34   36   67   68                                       
CONECT   36   35   37   38   69                                       
CONECT   37   36   70   71                                            
CONECT   38   36   39   39   40                                       
CONECT   39   38   38                                                 
CONECT   40   38   72                                                 
CONECT   41    3                                                      
CONECT   42    4                                                      
CONECT   43    5                                                      
CONECT   44    5                                                      
CONECT   45    6                                                      
CONECT   46    6                                                      
CONECT   47    7                                                      
CONECT   48    7                                                      
CONECT   49    8                                                      
CONECT   50   11                                                      
CONECT   51   12                                                      
CONECT   52   15                                                      
CONECT   53   15                                                      
CONECT   54   18                                                      
CONECT   55   19                                                      
CONECT   56   19                                                      
CONECT   57   22                                                      
CONECT   58   22                                                      
CONECT   59   23                                                      
CONECT   60   24                                                      
CONECT   61   27                                                      
CONECT   62   27                                                      
CONECT   63   30                                                      
CONECT   64   33                                                      
CONECT   65   34                                                      
CONECT   66   34                                                      
CONECT   67   35                                                      
CONECT   68   35                                                      
CONECT   69   36                                                      
CONECT   70   37                                                      
CONECT   71   37                                                      
CONECT   72   40                                                      
MASTER        0    0    0    0    0    0    0    0   72    0   72    0
END
