COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  O   UNL     1       2.936   0.523   1.045  1.00  0.00           O  
HETATM    2  S   UNL     1       3.589   1.211  -0.013  1.00  0.00           S  
HETATM    3  O   UNL     1       3.344   2.590  -0.252  1.00  0.00           O  
HETATM    4  N   UNL     1       5.195   1.145   0.387  1.00  0.00           N  
HETATM    5  C   UNL     1       6.192   1.783  -0.476  1.00  0.00           C  
HETATM    6  C   UNL     1       7.516   1.908   0.280  1.00  0.00           C  
HETATM    7  O   UNL     1       8.110   0.606   0.473  1.00  0.00           O  
HETATM    8  C   UNL     1       8.546   2.690  -0.566  1.00  0.00           C  
HETATM    9  O   UNL     1       8.598   4.057  -0.153  1.00  0.00           O  
HETATM   10  C   UNL     1       9.888   1.984  -0.269  1.00  0.00           C  
HETATM   11  O   UNL     1      10.810   2.893   0.335  1.00  0.00           O  
HETATM   12  C   UNL     1       9.510   0.859   0.720  1.00  0.00           C  
HETATM   13  N   UNL     1      10.301  -0.344   0.450  1.00  0.00           N  
HETATM   14  C   UNL     1      11.531  -0.642   0.979  1.00  0.00           C  
HETATM   15  N   UNL     1      12.364  -0.036   1.819  1.00  0.00           N  
HETATM   16  C   UNL     1      13.511  -0.593   2.146  1.00  0.00           C  
HETATM   17  N   UNL     1      13.893  -1.763   1.668  1.00  0.00           N  
HETATM   18  C   UNL     1       9.947  -1.376  -0.367  1.00  0.00           C  
HETATM   19  N   UNL     1      10.884  -2.279  -0.375  1.00  0.00           N  
HETATM   20  C   UNL     1      11.892  -1.890   0.443  1.00  0.00           C  
HETATM   21  C   UNL     1      13.126  -2.444   0.822  1.00  0.00           C  
HETATM   22  N   UNL     1      13.535  -3.670   0.326  1.00  0.00           N  
HETATM   23  C   UNL     1       3.469   0.266  -1.556  1.00  0.00           C  
HETATM   24  C   UNL     1       2.015   0.252  -2.034  1.00  0.00           C  
HETATM   25  C   UNL     1       1.913  -0.545  -3.336  1.00  0.00           C  
HETATM   26  N   UNL     1       0.518  -0.557  -3.795  1.00  0.00           N  
HETATM   27  S   UNL     1       0.970  -0.520  -0.769  1.00  0.00           S  
HETATM   28  C   UNL     1      -0.703  -0.307  -1.436  1.00  0.00           C  
HETATM   29  C   UNL     1      -1.720  -0.917  -0.469  1.00  0.00           C  
HETATM   30  N   UNL     1      -3.071  -0.745  -1.008  1.00  0.00           N  
HETATM   31  C   UNL     1      -4.135  -1.208  -0.321  1.00  0.00           C  
HETATM   32  O   UNL     1      -3.973  -1.766   0.743  1.00  0.00           O  
HETATM   33  C   UNL     1      -5.525  -1.031  -0.876  1.00  0.00           C  
HETATM   34  C   UNL     1      -6.541  -1.640   0.092  1.00  0.00           C  
HETATM   35  N   UNL     1      -7.892  -1.468  -0.447  1.00  0.00           N  
HETATM   36  C   UNL     1      -8.956  -1.931   0.239  1.00  0.00           C  
HETATM   37  O   UNL     1      -8.789  -2.571   1.256  1.00  0.00           O  
HETATM   38  C   UNL     1     -10.352  -1.653  -0.256  1.00  0.00           C  
HETATM   39  O   UNL     1     -10.290  -1.134  -1.586  1.00  0.00           O  
HETATM   40  C   UNL     1     -11.024  -0.629   0.660  1.00  0.00           C  
HETATM   41  C   UNL     1     -11.224  -1.241   2.049  1.00  0.00           C  
HETATM   42  C   UNL     1     -10.138   0.613   0.773  1.00  0.00           C  
HETATM   43  C   UNL     1     -12.382  -0.236   0.076  1.00  0.00           C  
HETATM   44  O   UNL     1     -13.010   0.720   0.932  1.00  0.00           O  
HETATM   45  P   UNL     1     -14.457   1.356   0.624  1.00  0.00           P  
HETATM   46  O   UNL     1     -14.451   1.965  -0.724  1.00  0.00           O  
HETATM   47  O   UNL     1     -15.575   0.199   0.686  1.00  0.00           O  
HETATM   48  O   UNL     1     -14.792   2.485   1.722  1.00  0.00           O  
HETATM   49  H   UNL     1       5.475   0.684   1.194  1.00  0.00           H  
HETATM   50  H   UNL     1       6.339   1.176  -1.370  1.00  0.00           H  
HETATM   51  H   UNL     1       5.842   2.774  -0.764  1.00  0.00           H  
HETATM   52  H   UNL     1       7.359   2.402   1.239  1.00  0.00           H  
HETATM   53  H   UNL     1       8.301   2.621  -1.626  1.00  0.00           H  
HETATM   54  H   UNL     1       9.229   4.594  -0.651  1.00  0.00           H  
HETATM   55  H   UNL     1      10.309   1.566  -1.184  1.00  0.00           H  
HETATM   56  H   UNL     1      11.035   3.652  -0.221  1.00  0.00           H  
HETATM   57  H   UNL     1       9.661   1.191   1.747  1.00  0.00           H  
HETATM   58  H   UNL     1      14.164  -0.073   2.831  1.00  0.00           H  
HETATM   59  H   UNL     1       9.025  -1.435  -0.926  1.00  0.00           H  
HETATM   60  H   UNL     1      14.389  -4.042   0.596  1.00  0.00           H  
HETATM   61  H   UNL     1      12.966  -4.157  -0.291  1.00  0.00           H  
HETATM   62  H   UNL     1       4.097   0.730  -2.317  1.00  0.00           H  
HETATM   63  H   UNL     1       3.803  -0.757  -1.383  1.00  0.00           H  
HETATM   64  H   UNL     1       1.680   1.275  -2.207  1.00  0.00           H  
HETATM   65  H   UNL     1       2.542  -0.080  -4.096  1.00  0.00           H  
HETATM   66  H   UNL     1       2.248  -1.567  -3.163  1.00  0.00           H  
HETATM   67  H   UNL     1       0.164   0.382  -3.901  1.00  0.00           H  
HETATM   68  H   UNL     1       0.424  -1.078  -4.654  1.00  0.00           H  
HETATM   69  H   UNL     1      -0.912   0.755  -1.561  1.00  0.00           H  
HETATM   70  H   UNL     1      -0.776  -0.807  -2.402  1.00  0.00           H  
HETATM   71  H   UNL     1      -1.511  -1.979  -0.345  1.00  0.00           H  
HETATM   72  H   UNL     1      -1.648  -0.417   0.497  1.00  0.00           H  
HETATM   73  H   UNL     1      -3.201  -0.298  -1.859  1.00  0.00           H  
HETATM   74  H   UNL     1      -5.734   0.032  -1.000  1.00  0.00           H  
HETATM   75  H   UNL     1      -5.597  -1.531  -1.842  1.00  0.00           H  
HETATM   76  H   UNL     1      -6.332  -2.703   0.216  1.00  0.00           H  
HETATM   77  H   UNL     1      -6.469  -1.140   1.058  1.00  0.00           H  
HETATM   78  H   UNL     1      -8.022  -1.021  -1.298  1.00  0.00           H  
HETATM   79  H   UNL     1     -10.929  -2.578  -0.253  1.00  0.00           H  
HETATM   80  H   UNL     1      -9.791  -0.310  -1.664  1.00  0.00           H  
HETATM   81  H   UNL     1     -11.789  -2.169   1.959  1.00  0.00           H  
HETATM   82  H   UNL     1     -10.252  -1.450   2.497  1.00  0.00           H  
HETATM   83  H   UNL     1     -11.772  -0.541   2.679  1.00  0.00           H  
HETATM   84  H   UNL     1     -10.617   1.343   1.426  1.00  0.00           H  
HETATM   85  H   UNL     1      -9.171   0.333   1.190  1.00  0.00           H  
HETATM   86  H   UNL     1      -9.996   1.049  -0.215  1.00  0.00           H  
HETATM   87  H   UNL     1     -12.240   0.200  -0.913  1.00  0.00           H  
HETATM   88  H   UNL     1     -13.013  -1.121  -0.004  1.00  0.00           H  
HETATM   89  H   UNL     1     -15.635  -0.245   1.543  1.00  0.00           H  
HETATM   90  H   UNL     1     -15.651   2.912   1.598  1.00  0.00           H  
CONECT    1    2    2                                                 
CONECT    2    1    1   23    4                                       
CONECT    2    3    3                                                 
CONECT    3    2    2                                                 
CONECT    4    2    5   49                                            
CONECT    5    6    4   50   51                                       
CONECT    6    7    8    5   52                                       
CONECT    7   12    6                                                 
CONECT    8   10    6    9   53                                       
CONECT    9    8   54                                                 
CONECT   10   12   11    8   55                                       
CONECT   11   10   56                                                 
CONECT   12   13    7   10   57                                       
CONECT   13   14   18   12                                            
CONECT   14   20   20   15   13                                       
CONECT   15   16   16   14                                            
CONECT   16   17   15   15   58                                       
CONECT   17   21   21   16                                            
CONECT   18   19   19   13   59                                       
CONECT   19   20   18   18                                            
CONECT   20   21   14   14   19                                       
CONECT   21   22   17   17   20                                       
CONECT   22   21   60   61                                            
CONECT   23    2   24   62   63                                       
CONECT   24   23   25   27   64                                       
CONECT   25   24   26   65   66                                       
CONECT   26   25   67   68                                            
CONECT   27   28   24                                                 
CONECT   28   29   27   69   70                                       
CONECT   29   30   28   71   72                                       
CONECT   30   31   29   73                                            
CONECT   31   33   30   32   32                                       
CONECT   32   31   31                                                 
CONECT   33   34   31   74   75                                       
CONECT   34   33   35   76   77                                       
CONECT   35   36   34   78                                            
CONECT   36   37   37   35   38                                       
CONECT   37   36   36                                                 
CONECT   38   40   36   39   79                                       
CONECT   39   38   80                                                 
CONECT   40   41   42   43   38                                       
CONECT   41   40   81   82   83                                       
CONECT   42   40   84   85   86                                       
CONECT   43   40   44   87   88                                       
CONECT   44   43   45                                                 
CONECT   45   44   46   46   47                                       
CONECT   45   48                                                      
CONECT   46   45   45                                                 
CONECT   47   45   89                                                 
CONECT   48   45   90                                                 
CONECT   49    4                                                      
CONECT   50    5                                                      
CONECT   51    5                                                      
CONECT   52    6                                                      
CONECT   53    8                                                      
CONECT   54    9                                                      
CONECT   55   10                                                      
CONECT   56   11                                                      
CONECT   57   12                                                      
CONECT   58   16                                                      
CONECT   59   18                                                      
CONECT   60   22                                                      
CONECT   61   22                                                      
CONECT   62   23                                                      
CONECT   63   23                                                      
CONECT   64   24                                                      
CONECT   65   25                                                      
CONECT   66   25                                                      
CONECT   67   26                                                      
CONECT   68   26                                                      
CONECT   69   28                                                      
CONECT   70   28                                                      
CONECT   71   29                                                      
CONECT   72   29                                                      
CONECT   73   30                                                      
CONECT   74   33                                                      
CONECT   75   33                                                      
CONECT   76   34                                                      
CONECT   77   34                                                      
CONECT   78   35                                                      
CONECT   79   38                                                      
CONECT   80   39                                                      
CONECT   81   41                                                      
CONECT   82   41                                                      
CONECT   83   41                                                      
CONECT   84   42                                                      
CONECT   85   42                                                      
CONECT   86   42                                                      
CONECT   87   43                                                      
CONECT   88   43                                                      
CONECT   89   47                                                      
CONECT   90   48                                                      
MASTER        0    0    0    0    0    0    0    0   90    0   90    0
END
