COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  O   UNL     1      -4.109   2.215   1.965  1.00  0.00           O  
HETATM    2  C   UNL     1      -2.991   1.740   1.914  1.00  0.00           C  
HETATM    3  N   UNL     1      -2.571   0.899   2.879  1.00  0.00           N  
HETATM    4  C   UNL     1      -1.273   0.223   2.790  1.00  0.00           C  
HETATM    5  C   UNL     1      -1.428  -1.227   3.172  1.00  0.00           C  
HETATM    6  C   UNL     1      -0.364  -2.082   2.915  1.00  0.00           C  
HETATM    7  C   UNL     1      -0.443  -3.418   3.252  1.00  0.00           C  
HETATM    8  C   UNL     1      -1.589  -3.908   3.851  1.00  0.00           C  
HETATM    9  C   UNL     1      -2.647  -3.060   4.103  1.00  0.00           C  
HETATM   10  C   UNL     1      -2.573  -1.716   3.759  1.00  0.00           C  
HETATM   11  C   UNL     1      -3.778  -0.857   4.039  1.00  0.00           C  
HETATM   12  C   UNL     1      -3.395   0.627   4.069  1.00  0.00           C  
HETATM   13  C   UNL     1      -2.096   2.081   0.790  1.00  0.00           C  
HETATM   14  C   UNL     1      -2.564   2.006  -0.532  1.00  0.00           C  
HETATM   15  N   UNL     1      -3.876   1.610  -0.785  1.00  0.00           N  
HETATM   16  N   UNL     1      -4.442   0.571  -0.284  1.00  0.00           N  
HETATM   17  C   UNL     1      -5.682   0.475  -0.718  1.00  0.00           C  
HETATM   18  C   UNL     1      -6.654  -0.581  -0.369  1.00  0.00           C  
HETATM   19  O   UNL     1      -7.555  -0.344   0.413  1.00  0.00           O  
HETATM   20  N   UNL     1      -6.544  -1.807  -0.918  1.00  0.00           N  
HETATM   21  C   UNL     1      -5.405  -2.122  -1.784  1.00  0.00           C  
HETATM   22  C   UNL     1      -4.306  -2.793  -0.957  1.00  0.00           C  
HETATM   23  C   UNL     1      -3.072  -3.015  -1.834  1.00  0.00           C  
HETATM   24  C   UNL     1      -2.021  -3.800  -1.045  1.00  0.00           C  
HETATM   25  C   UNL     1      -7.563  -2.825  -0.650  1.00  0.00           C  
HETATM   26  C   UNL     1      -8.667  -2.732  -1.705  1.00  0.00           C  
HETATM   27  C   UNL     1      -9.731  -3.795  -1.424  1.00  0.00           C  
HETATM   28  C   UNL     1     -10.835  -3.702  -2.480  1.00  0.00           C  
HETATM   29  C   UNL     1      -5.909   1.574  -1.582  1.00  0.00           C  
HETATM   30 CL   UNL     1      -7.370   1.954  -2.439  1.00  0.00          Cl  
HETATM   31  C   UNL     1      -4.747   2.270  -1.595  1.00  0.00           C  
HETATM   32  C   UNL     1      -4.471   3.537  -2.363  1.00  0.00           C  
HETATM   33  C   UNL     1      -1.719   2.326  -1.586  1.00  0.00           C  
HETATM   34  C   UNL     1      -0.421   2.718  -1.341  1.00  0.00           C  
HETATM   35  C   UNL     1       0.055   2.796  -0.028  1.00  0.00           C  
HETATM   36  C   UNL     1      -0.786   2.483   1.038  1.00  0.00           C  
HETATM   37  C   UNL     1       1.447   3.217   0.228  1.00  0.00           C  
HETATM   38  O   UNL     1       1.861   3.285   1.370  1.00  0.00           O  
HETATM   39  N   UNL     1       2.259   3.526  -0.802  1.00  0.00           N  
HETATM   40  S   UNL     1       3.820   3.997  -0.514  1.00  0.00           S  
HETATM   41  O   UNL     1       4.415   4.215  -1.786  1.00  0.00           O  
HETATM   42  O   UNL     1       3.758   4.995   0.495  1.00  0.00           O  
HETATM   43  C   UNL     1       4.658   2.620   0.198  1.00  0.00           C  
HETATM   44  C   UNL     1       5.288   1.727  -0.613  1.00  0.00           C  
HETATM   45  C   UNL     1       5.958   0.628  -0.048  1.00  0.00           C  
HETATM   46  C   UNL     1       6.620  -0.315  -0.853  1.00  0.00           C  
HETATM   47  C   UNL     1       7.258  -1.367  -0.270  1.00  0.00           C  
HETATM   48  I   UNL     1       8.244  -2.771  -1.474  1.00  0.00           I  
HETATM   49  C   UNL     1       7.267  -1.524   1.115  1.00  0.00           C  
HETATM   50  C   UNL     1       6.636  -0.631   1.925  1.00  0.00           C  
HETATM   51  C   UNL     1       5.966   0.468   1.360  1.00  0.00           C  
HETATM   52  C   UNL     1       5.304   1.411   2.164  1.00  0.00           C  
HETATM   53  C   UNL     1       4.671   2.466   1.582  1.00  0.00           C  
HETATM   54  H   UNL     1      -0.898   0.291   1.769  1.00  0.00           H  
HETATM   55  H   UNL     1      -0.566   0.703   3.468  1.00  0.00           H  
HETATM   56  H   UNL     1      -2.823   0.844   4.971  1.00  0.00           H  
HETATM   57  H   UNL     1      -4.293   1.243   4.044  1.00  0.00           H  
HETATM   58  H   UNL     1       0.531  -1.699   2.448  1.00  0.00           H  
HETATM   59  H   UNL     1       0.387  -4.078   3.048  1.00  0.00           H  
HETATM   60  H   UNL     1      -1.654  -4.951   4.121  1.00  0.00           H  
HETATM   61  H   UNL     1      -3.541  -3.445   4.571  1.00  0.00           H  
HETATM   62  H   UNL     1      -4.524  -1.021   3.261  1.00  0.00           H  
HETATM   63  H   UNL     1      -4.201  -1.136   5.004  1.00  0.00           H  
HETATM   64  H   UNL     1      -0.422   2.547   2.052  1.00  0.00           H  
HETATM   65  H   UNL     1      -2.080   2.268  -2.602  1.00  0.00           H  
HETATM   66  H   UNL     1      -5.726  -2.796  -2.577  1.00  0.00           H  
HETATM   67  H   UNL     1      -5.017  -1.202  -2.224  1.00  0.00           H  
HETATM   68  H   UNL     1      -7.107  -3.814  -0.687  1.00  0.00           H  
HETATM   69  H   UNL     1      -7.990  -2.658   0.339  1.00  0.00           H  
HETATM   70  H   UNL     1      -4.043  -2.154  -0.115  1.00  0.00           H  
HETATM   71  H   UNL     1      -4.666  -3.753  -0.587  1.00  0.00           H  
HETATM   72  H   UNL     1      -3.354  -3.578  -2.723  1.00  0.00           H  
HETATM   73  H   UNL     1      -2.659  -2.051  -2.130  1.00  0.00           H  
HETATM   74  H   UNL     1      -1.739  -3.237  -0.156  1.00  0.00           H  
HETATM   75  H   UNL     1      -2.434  -4.764  -0.749  1.00  0.00           H  
HETATM   76  H   UNL     1      -1.142  -3.958  -1.670  1.00  0.00           H  
HETATM   77  H   UNL     1      -9.123  -1.743  -1.668  1.00  0.00           H  
HETATM   78  H   UNL     1      -8.239  -2.898  -2.694  1.00  0.00           H  
HETATM   79  H   UNL     1      -9.275  -4.784  -1.461  1.00  0.00           H  
HETATM   80  H   UNL     1     -10.158  -3.629  -0.435  1.00  0.00           H  
HETATM   81  H   UNL     1     -11.291  -2.713  -2.442  1.00  0.00           H  
HETATM   82  H   UNL     1     -10.407  -3.868  -3.468  1.00  0.00           H  
HETATM   83  H   UNL     1     -11.593  -4.459  -2.280  1.00  0.00           H  
HETATM   84  H   UNL     1      -4.160   3.286  -3.377  1.00  0.00           H  
HETATM   85  H   UNL     1      -5.376   4.144  -2.401  1.00  0.00           H  
HETATM   86  H   UNL     1      -3.678   4.097  -1.868  1.00  0.00           H  
HETATM   87  H   UNL     1       0.231   2.966  -2.165  1.00  0.00           H  
HETATM   88  H   UNL     1       1.929   3.471  -1.713  1.00  0.00           H  
HETATM   89  H   UNL     1       5.273   1.861  -1.684  1.00  0.00           H  
HETATM   90  H   UNL     1       4.167   3.192   2.203  1.00  0.00           H  
HETATM   91  H   UNL     1       6.622  -0.207  -1.927  1.00  0.00           H  
HETATM   92  H   UNL     1       7.781  -2.368   1.552  1.00  0.00           H  
HETATM   93  H   UNL     1       6.650  -0.766   2.997  1.00  0.00           H  
HETATM   94  H   UNL     1       5.302   1.302   3.239  1.00  0.00           H  
CONECT    1    2    2                                                 
CONECT    2    1    1    3   13                                       
CONECT    3    2    4   12                                            
CONECT    4    3    5   54   55                                       
CONECT    5    4    6   10   10                                       
CONECT    6    5    7    7   58                                       
CONECT    7    6    6    8   59                                       
CONECT    8    7    9    9   60                                       
CONECT    9    8    8   10   61                                       
CONECT   10    5    5    9   11                                       
CONECT   11   10   12   62   63                                       
CONECT   12    3   11   56   57                                       
CONECT   13    2   14   36   36                                       
CONECT   14   13   15   33   33                                       
CONECT   15   14   16   31                                            
CONECT   16   15   17   17                                            
CONECT   17   16   16   18   29                                       
CONECT   18   17   19   19   20                                       
CONECT   19   18   18                                                 
CONECT   20   18   21   25                                            
CONECT   21   20   22   66   67                                       
CONECT   22   21   23   70   71                                       
CONECT   23   22   24   72   73                                       
CONECT   24   23   74   75   76                                       
CONECT   25   20   26   68   69                                       
CONECT   26   25   27   77   78                                       
CONECT   27   26   28   79   80                                       
CONECT   28   27   81   82   83                                       
CONECT   29   17   30   31   31                                       
CONECT   30   29                                                      
CONECT   31   15   29   29   32                                       
CONECT   32   31   84   85   86                                       
CONECT   33   14   14   34   65                                       
CONECT   34   33   35   35   87                                       
CONECT   35   34   34   36   37                                       
CONECT   36   13   13   35   64                                       
CONECT   37   35   38   38   39                                       
CONECT   38   37   37                                                 
CONECT   39   37   40   88                                            
CONECT   40   39   41   41   42                                       
CONECT   40   42   43                                                 
CONECT   41   40   40                                                 
CONECT   42   40   40                                                 
CONECT   43   40   44   53   53                                       
CONECT   44   43   45   45   89                                       
CONECT   45   44   44   46   51                                       
CONECT   46   45   47   47   91                                       
CONECT   47   46   46   48   49                                       
CONECT   48   47                                                      
CONECT   49   47   50   50   92                                       
CONECT   50   49   49   51   93                                       
CONECT   51   45   50   52   52                                       
CONECT   52   51   51   53   94                                       
CONECT   53   43   43   52   90                                       
CONECT   54    4                                                      
CONECT   55    4                                                      
CONECT   56   12                                                      
CONECT   57   12                                                      
CONECT   58    6                                                      
CONECT   59    7                                                      
CONECT   60    8                                                      
CONECT   61    9                                                      
CONECT   62   11                                                      
CONECT   63   11                                                      
CONECT   64   36                                                      
CONECT   65   33                                                      
CONECT   66   21                                                      
CONECT   67   21                                                      
CONECT   68   25                                                      
CONECT   69   25                                                      
CONECT   70   22                                                      
CONECT   71   22                                                      
CONECT   72   23                                                      
CONECT   73   23                                                      
CONECT   74   24                                                      
CONECT   75   24                                                      
CONECT   76   24                                                      
CONECT   77   26                                                      
CONECT   78   26                                                      
CONECT   79   27                                                      
CONECT   80   27                                                      
CONECT   81   28                                                      
CONECT   82   28                                                      
CONECT   83   28                                                      
CONECT   84   32                                                      
CONECT   85   32                                                      
CONECT   86   32                                                      
CONECT   87   34                                                      
CONECT   88   39                                                      
CONECT   89   44                                                      
CONECT   90   53                                                      
CONECT   91   46                                                      
CONECT   92   49                                                      
CONECT   93   50                                                      
CONECT   94   52                                                      
MASTER        0    0    0    0    0    0    0    0   94    0   94    0
END
