COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1      -4.404  -7.270   1.435  1.00  0.00           C  
HETATM    2  C   UNL     1      -3.171  -7.091   0.836  1.00  0.00           C  
HETATM    3  C   UNL     1      -3.668   3.031  -0.093  1.00  0.00           C  
HETATM    4  C   UNL     1      -3.661  -0.125  -0.067  1.00  0.00           C  
HETATM    5  C   UNL     1      -4.498  -2.468   0.140  1.00  0.00           C  
HETATM    6  C   UNL     1      -3.239   3.383   1.185  1.00  0.00           C  
HETATM    7  C   UNL     1      -2.995  -6.084  -0.095  1.00  0.00           C  
HETATM    8  C   UNL     1      -2.283   0.436  -2.075  1.00  0.00           C  
HETATM    9  C   UNL     1       5.820   0.325  -0.077  1.00  0.00           C  
HETATM   10  C   UNL     1      -5.284  -5.436   0.172  1.00  0.00           C  
HETATM   11  C   UNL     1      -4.051  -5.256  -0.427  1.00  0.00           C  
HETATM   12  C   UNL     1      -5.462  -6.446   1.099  1.00  0.00           C  
HETATM   13  C   UNL     1      -3.122  -1.894  -1.744  1.00  0.00           C  
HETATM   14  C   UNL     1      -0.426   1.501  -0.713  1.00  0.00           C  
HETATM   15  C   UNL     1       0.712   1.704  -1.716  1.00  0.00           C  
HETATM   16  C   UNL     1       2.171   0.231  -0.511  1.00  0.00           C  
HETATM   17  C   UNL     1       3.506   0.124   0.229  1.00  0.00           C  
HETATM   18  C   UNL     1       4.432   1.818  -1.230  1.00  0.00           C  
HETATM   19  C   UNL     1       3.089   1.910  -1.958  1.00  0.00           C  
HETATM   20  C   UNL     1      -2.596  -0.643  -1.037  1.00  0.00           C  
HETATM   21  C   UNL     1      -3.857  -4.155  -1.437  1.00  0.00           C  
HETATM   22  C   UNL     1      -4.024  -1.239   0.919  1.00  0.00           C  
HETATM   23  C   UNL     1      -4.100   3.383   2.239  1.00  0.00           C  
HETATM   24  C   UNL     1      -5.443   3.022   2.040  1.00  0.00           C  
HETATM   25  C   UNL     1      -6.361   3.010   3.103  1.00  0.00           C  
HETATM   26  C   UNL     1      -7.655   2.655   2.872  1.00  0.00           C  
HETATM   27  C   UNL     1      -8.085   2.302   1.594  1.00  0.00           C  
HETATM   28  C   UNL     1      -7.224   2.302   0.540  1.00  0.00           C  
HETATM   29  C   UNL     1      -5.880   2.663   0.740  1.00  0.00           C  
HETATM   30  C   UNL     1      -4.962   2.676  -0.324  1.00  0.00           C  
HETATM   31  N   UNL     1      -1.712   1.608  -1.405  1.00  0.00           N  
HETATM   32  N   UNL     1       2.002   1.598  -1.021  1.00  0.00           N1+
HETATM   33  N   UNL     1       4.602   0.461  -0.692  1.00  0.00           N  
HETATM   34  N   UNL     1      -3.426  -2.930  -0.750  1.00  0.00           N1+
HETATM   35  O   UNL     1      -3.296   3.057  -2.622  1.00  0.00           O  
HETATM   36  O   UNL     1      -1.564   4.055  -1.122  1.00  0.00           O  
HETATM   37  S   UNL     1      -2.522   3.052  -1.431  1.00  0.00           S  
HETATM   38  H   UNL     1      -4.542  -8.056   2.162  1.00  0.00           H  
HETATM   39  H   UNL     1      -2.346  -7.737   1.095  1.00  0.00           H  
HETATM   40  H   UNL     1      -3.270   0.733   0.480  1.00  0.00           H  
HETATM   41  H   UNL     1      -4.550   0.172  -0.624  1.00  0.00           H  
HETATM   42  H   UNL     1      -4.757  -3.263   0.840  1.00  0.00           H  
HETATM   43  H   UNL     1      -2.207   3.661   1.341  1.00  0.00           H  
HETATM   44  H   UNL     1      -2.031  -5.944  -0.563  1.00  0.00           H  
HETATM   45  H   UNL     1      -1.566   0.047  -2.799  1.00  0.00           H  
HETATM   46  H   UNL     1      -3.200   0.723  -2.590  1.00  0.00           H  
HETATM   47  H   UNL     1      -6.110  -4.792  -0.091  1.00  0.00           H  
HETATM   48  H   UNL     1      -6.425  -6.586   1.566  1.00  0.00           H  
HETATM   49  H   UNL     1      -4.028  -1.645  -2.296  1.00  0.00           H  
HETATM   50  H   UNL     1      -2.366  -2.265  -2.435  1.00  0.00           H  
HETATM   51  H   UNL     1      -0.338   0.514  -0.259  1.00  0.00           H  
HETATM   52  H   UNL     1      -0.366   2.265   0.063  1.00  0.00           H  
HETATM   53  H   UNL     1       0.652   0.941  -2.491  1.00  0.00           H  
HETATM   54  H   UNL     1       0.624   2.691  -2.170  1.00  0.00           H  
HETATM   55  H   UNL     1       2.160  -0.472  -1.343  1.00  0.00           H  
HETATM   56  H   UNL     1       1.357  -0.005   0.174  1.00  0.00           H  
HETATM   57  H   UNL     1       3.513   0.817   1.070  1.00  0.00           H  
HETATM   58  H   UNL     1       3.639  -0.894   0.596  1.00  0.00           H  
HETATM   59  H   UNL     1       5.240   2.035  -1.929  1.00  0.00           H  
HETATM   60  H   UNL     1       4.454   2.539  -0.413  1.00  0.00           H  
HETATM   61  H   UNL     1       2.955   2.920  -2.346  1.00  0.00           H  
HETATM   62  H   UNL     1       3.073   1.199  -2.783  1.00  0.00           H  
HETATM   63  H   UNL     1      -1.690  -0.890  -0.484  1.00  0.00           H  
HETATM   64  H   UNL     1      -3.096  -4.453  -2.158  1.00  0.00           H  
HETATM   65  H   UNL     1      -4.797  -3.969  -1.957  1.00  0.00           H  
HETATM   66  H   UNL     1      -3.148  -1.500   1.513  1.00  0.00           H  
HETATM   67  H   UNL     1      -3.752   3.658   3.224  1.00  0.00           H  
HETATM   68  H   UNL     1      -6.043   3.280   4.099  1.00  0.00           H  
HETATM   69  H   UNL     1      -8.359   2.647   3.691  1.00  0.00           H  
HETATM   70  H   UNL     1      -9.116   2.024   1.438  1.00  0.00           H  
HETATM   71  H   UNL     1      -7.571   2.026  -0.444  1.00  0.00           H  
HETATM   72  H   UNL     1      -5.281   2.405  -1.319  1.00  0.00           H  
HETATM   73  C   UNL     1       6.151   1.131   1.005  1.00  0.00           C  
HETATM   74  C   UNL     1       7.358   1.036   1.657  1.00  0.00           C  
HETATM   75  C   UNL     1       8.346   0.112   1.272  1.00  0.00           C  
HETATM   76  C   UNL     1       8.084  -0.783   0.139  1.00  0.00           C  
HETATM   77  C   UNL     1       6.776  -0.674  -0.552  1.00  0.00           C  
HETATM   78  N   UNL     1       6.864  -1.583  -1.483  1.00  0.00           N  
HETATM   79  O   UNL     1       7.948  -2.128  -1.404  1.00  0.00           O  
HETATM   80  N   UNL     1       8.682  -1.735  -0.518  1.00  0.00           N  
HETATM   81  N   UNL     1       9.500   0.049   1.925  1.00  0.00           N1+
HETATM   82  O   UNL     1       9.744   0.918   3.017  1.00  0.00           O  
HETATM   83  O   UNL     1      10.350  -0.754   1.586  1.00  0.00           O  
HETATM   84  H   UNL     1       5.433   1.862   1.347  1.00  0.00           H  
HETATM   85  H   UNL     1       7.555   1.694   2.491  1.00  0.00           H  
HETATM   86  H   UNL     1      10.611   0.798   3.429  1.00  0.00           H  
HETATM   87  H   UNL     1       2.024   2.249  -0.251  1.00  0.00           H  
HETATM   88  H   UNL     1      -5.374  -2.206  -0.453  1.00  0.00           H  
HETATM   89  H   UNL     1      -4.822  -0.896   1.578  1.00  0.00           H  
HETATM   90  H   UNL     1      -2.599  -3.125  -0.205  1.00  0.00           H  
CONECT    1   12   12    2   38                                       
CONECT    2    7    7    1   39                                       
CONECT    3   37    6    6   30                                       
CONECT    4   20   22   40   41                                       
CONECT    5   34   22   42   88                                       
CONECT    6    3    3   23   43                                       
CONECT    7   11    2    2   44                                       
CONECT    8   31   20   45   46                                       
CONECT    9   33   73   73   77                                       
CONECT   10   11   11   12   47                                       
CONECT   11   21   10   10    7                                       
CONECT   12   10    1    1   48                                       
CONECT   13   20   34   49   50                                       
CONECT   14   15   31   51   52                                       
CONECT   15   14   32   53   54                                       
CONECT   16   32   17   55   56                                       
CONECT   17   16   33   57   58                                       
CONECT   18   19   33   59   60                                       
CONECT   19   32   18   61   62                                       
CONECT   20    8   13    4   63                                       
CONECT   21   34   11   64   65                                       
CONECT   22    4    5   66   89                                       
CONECT   23    6   24   24   67                                       
CONECT   24   23   23   29   25                                       
CONECT   25   24   26   26   68                                       
CONECT   26   25   25   27   69                                       
CONECT   27   28   28   26   70                                       
CONECT   28   29   27   27   71                                       
CONECT   29   30   30   24   28                                       
CONECT   30    3   29   29   72                                       
CONECT   31   14   37    8                                            
CONECT   32   15   19   16   87                                       
CONECT   33   18   17    9                                            
CONECT   34   13   21    5   90                                       
CONECT   35   37   37                                                 
CONECT   36   37   37                                                 
CONECT   37   36   36   35   35                                       
CONECT   37   31    3                                                 
CONECT   38    1                                                      
CONECT   39    2                                                      
CONECT   40    4                                                      
CONECT   41    4                                                      
CONECT   42    5                                                      
CONECT   43    6                                                      
CONECT   44    7                                                      
CONECT   45    8                                                      
CONECT   46    8                                                      
CONECT   47   10                                                      
CONECT   48   12                                                      
CONECT   49   13                                                      
CONECT   50   13                                                      
CONECT   51   14                                                      
CONECT   52   14                                                      
CONECT   53   15                                                      
CONECT   54   15                                                      
CONECT   55   16                                                      
CONECT   56   16                                                      
CONECT   57   17                                                      
CONECT   58   17                                                      
CONECT   59   18                                                      
CONECT   60   18                                                      
CONECT   61   19                                                      
CONECT   62   19                                                      
CONECT   63   20                                                      
CONECT   64   21                                                      
CONECT   65   21                                                      
CONECT   66   22                                                      
CONECT   67   23                                                      
CONECT   68   25                                                      
CONECT   69   26                                                      
CONECT   70   27                                                      
CONECT   71   28                                                      
CONECT   72   30                                                      
CONECT   73    9    9   74   84                                       
CONECT   74   73   75   75   85                                       
CONECT   75   74   74   76   81                                       
CONECT   76   75   77   80   80                                       
CONECT   77   76    9   78   78                                       
CONECT   78   77   77   79                                            
CONECT   79   78   80                                                 
CONECT   80   79   76   76                                            
CONECT   81   75   82   83   83                                       
CONECT   82   81   86                                                 
CONECT   83   81   81                                                 
CONECT   84   73                                                      
CONECT   85   74                                                      
CONECT   86   82                                                      
CONECT   87   32                                                      
CONECT   88    5                                                      
CONECT   89   22                                                      
CONECT   90   34                                                      
MASTER        0    0    0    0    0    0    0    0   90    0   90    0
END
