COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1     -47.420 111.834  -8.824  1.00  0.00           C  
HETATM    2  O   UNL     1     -48.342 111.615  -9.624  1.00  0.00           O  
HETATM    3  C   UNL     1     -46.002 111.644  -9.272  1.00  0.00           C  
HETATM    4  C   UNL     1     -45.932 110.490 -10.249  1.00  0.00           C  
HETATM    5  C   UNL     1     -44.489 110.113 -10.496  1.00  0.00           C  
HETATM    6  C   UNL     1     -44.377 109.165 -11.697  1.00  0.00           C  
HETATM    7  C   UNL     1     -42.905 108.943 -11.953  1.00  0.00           C  
HETATM    8  S   UNL     1     -42.181 110.379 -12.691  1.00  0.00           S  
HETATM    9  C   UNL     1     -40.721 109.587 -13.298  1.00  0.00           C  
HETATM   10  C   UNL     1     -41.198 108.145 -13.602  1.00  0.00           C  
HETATM   11  N   UNL     1     -41.497 108.025 -15.014  1.00  0.00           N  
HETATM   12  C   UNL     1     -42.787 107.778 -15.266  1.00  0.00           C  
HETATM   13  O   UNL     1     -43.249 107.647 -16.388  1.00  0.00           O  
HETATM   14  N   UNL     1     -43.455 107.688 -14.106  1.00  0.00           N  
HETATM   15  C   UNL     1     -42.567 107.840 -12.949  1.00  0.00           C  
HETATM   16  C   UNL     1     -48.872 112.373  -6.857  1.00  0.00           C  
HETATM   17  C   UNL     1     -49.011 113.711  -6.145  1.00  0.00           C  
HETATM   18  C   UNL     1     -47.939 115.016  -4.477  1.00  0.00           C  
HETATM   19  O   UNL     1     -48.194 113.695  -4.967  1.00  0.00           O  
HETATM   20  C   UNL     1     -47.136 114.900  -3.216  1.00  0.00           C  
HETATM   21  C   UNL     1     -44.948 114.274  -2.542  1.00  0.00           C  
HETATM   22  C   UNL     1     -43.731 113.412  -2.844  1.00  0.00           C  
HETATM   23  C   UNL     1     -44.256 111.351  -1.653  1.00  0.00           C  
HETATM   24  O   UNL     1     -45.944 114.212  -3.554  1.00  0.00           O  
HETATM   25  C   UNL     1     -42.993 110.796  -1.093  1.00  0.00           C  
HETATM   26  C   UNL     1     -41.224 109.378  -1.684  1.00  0.00           C  
HETATM   27  C   UNL     1     -40.794 108.354  -2.700  1.00  0.00           C  
HETATM   28  C   UNL     1     -41.665 107.128  -2.619  1.00  0.00           C  
HETATM   29  N   UNL     1     -47.550 112.244  -7.545  1.00  0.00           N  
HETATM   30  O   UNL     1     -44.015 112.016  -2.895  1.00  0.00           O  
HETATM   31  O   UNL     1     -42.525 109.795  -2.004  1.00  0.00           O  
HETATM   32  O   UNL     1     -41.838 106.622  -1.517  1.00  0.00           O  
HETATM   33  N   UNL     1     -42.184 106.690  -3.748  1.00  0.00           N  
HETATM   34  C   UNL     1     -43.021 105.490  -3.778  1.00  0.00           C  
HETATM   35  C   UNL     1     -43.760 105.342  -5.105  1.00  0.00           C  
HETATM   36  C   UNL     1     -44.841 106.430  -5.305  1.00  0.00           C  
HETATM   37  C   UNL     1     -45.536 106.321  -6.645  1.00  0.00           C  
HETATM   38  C   UNL     1     -46.380 107.564  -6.879  1.00  0.00           C  
HETATM   39  C   UNL     1     -42.135 104.300  -3.631  1.00  0.00           C  
HETATM   40  O   UNL     1     -41.108 104.163  -4.302  1.00  0.00           O  
HETATM   41  O   UNL     1     -47.353 107.365  -7.875  1.00  0.00           O  
HETATM   42  C   UNL     1     -48.312 108.414  -7.989  1.00  0.00           C  
HETATM   43  C   UNL     1     -49.433 108.227  -7.016  1.00  0.00           C  
HETATM   44  C   UNL     1     -49.537 107.074  -6.271  1.00  0.00           C  
HETATM   45  C   UNL     1     -50.568 106.892  -5.368  1.00  0.00           C  
HETATM   46  C   UNL     1     -51.531 107.849  -5.214  1.00  0.00           C  
HETATM   47  C   UNL     1     -51.440 109.015  -5.957  1.00  0.00           C  
HETATM   48  C   UNL     1     -50.411 109.204  -6.872  1.00  0.00           C  
HETATM   49  N   UNL     1     -42.491 103.363  -2.750  1.00  0.00           N  
HETATM   50  C   UNL     1     -41.628 102.248  -2.386  1.00  0.00           C  
HETATM   51  C   UNL     1     -40.972 102.471  -1.012  1.00  0.00           C  
HETATM   52  C   UNL     1     -40.033 103.708  -1.017  1.00  0.00           C  
HETATM   53  S   UNL     1     -39.567 104.111   0.569  1.00  0.00           S  
HETATM   54  C   UNL     1     -38.916 105.648   0.408  1.00  0.00           C  
HETATM   55  C   UNL     1     -42.503 101.009  -2.294  1.00  0.00           C  
HETATM   56  O   UNL     1     -43.308 100.906  -1.366  1.00  0.00           O  
HETATM   57  O   UNL     1     -38.632 103.179   0.976  1.00  0.00           O  
HETATM   58  O   UNL     1     -40.714 104.327   1.395  1.00  0.00           O  
HETATM   59  N   UNL     1     -42.366 100.060  -3.249  1.00  0.00           N  
HETATM   60  C   UNL     1     -43.046  98.760  -3.100  1.00  0.00           C  
HETATM   61  C   UNL     1     -42.754  98.153  -1.740  1.00  0.00           C  
HETATM   62  O   UNL     1     -41.579  98.116  -1.345  1.00  0.00           O  
HETATM   63  C   UNL     1     -42.789  97.902  -4.317  1.00  0.00           C  
HETATM   64  C   UNL     1     -42.319  98.941  -5.325  1.00  0.00           C  
HETATM   65  C   UNL     1     -41.577  99.985  -4.478  1.00  0.00           C  
HETATM   66  C   UNL     1     -41.560  98.356  -6.494  1.00  0.00           C  
HETATM   67  C   UNL     1     -40.123  98.067  -6.132  1.00  0.00           C  
HETATM   68  C   UNL     1     -39.410  99.207  -5.477  1.00  0.00           C  
HETATM   69  C   UNL     1     -40.125  99.630  -4.193  1.00  0.00           C  
HETATM   70  N   UNL     1     -43.799  97.490  -1.045  1.00  0.00           N  
HETATM   71  C   UNL     1     -43.502  96.840   0.247  1.00  0.00           C  
HETATM   72  C   UNL     1     -44.492  97.425   1.213  1.00  0.00           C  
HETATM   73  C   UNL     1     -44.084  98.756   1.756  1.00  0.00           C  
HETATM   74  P   UNL     1     -43.705  95.070  -0.001  1.00  0.00           P  
HETATM   75  O   UNL     1     -43.737  94.349   1.338  1.00  0.00           O  
HETATM   76  O   UNL     1     -42.753  94.495  -0.995  1.00  0.00           O  
HETATM   77  O   UNL     1       0.000   0.000   0.000  1.00  0.00           O  
HETATM   78  H   UNL     1     -45.646 112.562  -9.763  1.00  0.00           H  
HETATM   79  H   UNL     1     -45.368 111.425  -8.400  1.00  0.00           H  
HETATM   80  H   UNL     1     -46.469 109.625  -9.831  1.00  0.00           H  
HETATM   81  H   UNL     1     -46.399 110.788 -11.199  1.00  0.00           H  
HETATM   82  H   UNL     1     -43.907 111.024 -10.699  1.00  0.00           H  
HETATM   83  H   UNL     1     -44.088 109.613  -9.602  1.00  0.00           H  
HETATM   84  H   UNL     1     -44.869 108.208 -11.469  1.00  0.00           H  
HETATM   85  H   UNL     1     -44.849 109.619 -12.581  1.00  0.00           H  
HETATM   86  H   UNL     1     -42.378 108.766 -11.004  1.00  0.00           H  
HETATM   87  H   UNL     1     -40.355 110.081 -14.210  1.00  0.00           H  
HETATM   88  H   UNL     1     -39.927 109.587 -12.537  1.00  0.00           H  
HETATM   89  H   UNL     1     -40.444 107.413 -13.277  1.00  0.00           H  
HETATM   90  H   UNL     1     -40.806 108.118 -15.731  1.00  0.00           H  
HETATM   91  H   UNL     1     -44.441 107.535 -14.038  1.00  0.00           H  
HETATM   92  H   UNL     1     -42.494 106.884 -12.410  1.00  0.00           H  
HETATM   93  H   UNL     1     -49.673 112.283  -7.605  1.00  0.00           H  
HETATM   94  H   UNL     1     -48.969 111.564  -6.117  1.00  0.00           H  
HETATM   95  H   UNL     1     -48.681 114.521  -6.812  1.00  0.00           H  
HETATM   96  H   UNL     1     -50.062 113.873  -5.864  1.00  0.00           H  
HETATM   97  H   UNL     1     -47.374 115.589  -5.227  1.00  0.00           H  
HETATM   98  H   UNL     1     -48.891 115.526  -4.267  1.00  0.00           H  
HETATM   99  H   UNL     1     -46.898 115.900  -2.825  1.00  0.00           H  
HETATM  100  H   UNL     1     -47.699 114.334  -2.459  1.00  0.00           H  
HETATM  101  H   UNL     1     -44.619 115.319  -2.439  1.00  0.00           H  
HETATM  102  H   UNL     1     -45.391 113.934  -1.594  1.00  0.00           H  
HETATM  103  H   UNL     1     -42.980 113.585  -2.059  1.00  0.00           H  
HETATM  104  H   UNL     1     -43.321 113.719  -3.818  1.00  0.00           H  
HETATM  105  H   UNL     1     -44.682 112.069  -0.937  1.00  0.00           H  
HETATM  106  H   UNL     1     -44.969 110.529  -1.817  1.00  0.00           H  
HETATM  107  H   UNL     1     -43.184 110.347  -0.107  1.00  0.00           H  
HETATM  108  H   UNL     1     -42.243 111.594  -0.994  1.00  0.00           H  
HETATM  109  H   UNL     1     -41.213 108.932  -0.678  1.00  0.00           H  
HETATM  110  H   UNL     1     -40.540 110.239  -1.711  1.00  0.00           H  
HETATM  111  H   UNL     1     -39.750 108.069  -2.506  1.00  0.00           H  
HETATM  112  H   UNL     1     -40.874 108.788  -3.707  1.00  0.00           H  
HETATM  113  H   UNL     1     -43.751 105.515  -2.955  1.00  0.00           H  
HETATM  114  H   UNL     1     -44.244 104.355  -5.131  1.00  0.00           H  
HETATM  115  H   UNL     1     -43.030 105.414  -5.925  1.00  0.00           H  
HETATM  116  H   UNL     1     -44.363 107.418  -5.235  1.00  0.00           H  
HETATM  117  H   UNL     1     -45.593 106.330  -4.509  1.00  0.00           H  
HETATM  118  H   UNL     1     -46.183 105.431  -6.651  1.00  0.00           H  
HETATM  119  H   UNL     1     -44.784 106.233  -7.443  1.00  0.00           H  
HETATM  120  H   UNL     1     -45.720 108.388  -7.188  1.00  0.00           H  
HETATM  121  H   UNL     1     -46.885 107.832  -5.939  1.00  0.00           H  
HETATM  122  H   UNL     1     -47.818 109.376  -7.787  1.00  0.00           H  
HETATM  123  H   UNL     1     -48.720 108.418  -9.011  1.00  0.00           H  
HETATM  124  H   UNL     1     -48.798 106.296  -6.394  1.00  0.00           H  
HETATM  125  H   UNL     1     -50.613 105.987  -4.780  1.00  0.00           H  
HETATM  126  H   UNL     1     -52.349 107.699  -4.525  1.00  0.00           H  
HETATM  127  H   UNL     1     -52.181 109.790  -5.823  1.00  0.00           H  
HETATM  128  H   UNL     1     -50.372 110.104  -7.467  1.00  0.00           H  
HETATM  129  H   UNL     1     -40.847 102.097  -3.146  1.00  0.00           H  
HETATM  130  H   UNL     1     -41.761 102.626  -0.261  1.00  0.00           H  
HETATM  131  H   UNL     1     -40.385 101.579  -0.748  1.00  0.00           H  
HETATM  132  H   UNL     1     -39.136 103.479  -1.610  1.00  0.00           H  
HETATM  133  H   UNL     1     -40.562 104.562  -1.467  1.00  0.00           H  
HETATM  134  H   UNL     1     -38.578 106.008   1.391  1.00  0.00           H  
HETATM  135  H   UNL     1     -38.061 105.613  -0.283  1.00  0.00           H  
HETATM  136  H   UNL     1     -39.682 106.331   0.011  1.00  0.00           H  
HETATM  137  H   UNL     1     -44.125  98.975  -3.106  1.00  0.00           H  
HETATM  138  H   UNL     1     -42.010  97.150  -4.122  1.00  0.00           H  
HETATM  139  H   UNL     1     -43.707  97.400  -4.656  1.00  0.00           H  
HETATM  140  H   UNL     1     -43.216  99.432  -5.729  1.00  0.00           H  
HETATM  141  H   UNL     1     -41.611 100.952  -5.000  1.00  0.00           H  
HETATM  142  H   UNL     1     -42.046  97.419  -6.803  1.00  0.00           H  
HETATM  143  H   UNL     1     -41.581  99.072  -7.328  1.00  0.00           H  
HETATM  144  H   UNL     1     -40.107  97.210  -5.443  1.00  0.00           H  
HETATM  145  H   UNL     1     -39.582  97.806  -7.053  1.00  0.00           H  
HETATM  146  H   UNL     1     -38.383  98.897  -5.233  1.00  0.00           H  
HETATM  147  H   UNL     1     -39.380 100.060  -6.171  1.00  0.00           H  
HETATM  148  H   UNL     1     -39.615 100.507  -3.768  1.00  0.00           H  
HETATM  149  H   UNL     1     -40.091  98.801  -3.471  1.00  0.00           H  
HETATM  150  H   UNL     1     -42.466  97.020   0.570  1.00  0.00           H  
HETATM  151  H   UNL     1     -45.456  97.541   0.695  1.00  0.00           H  
HETATM  152  H   UNL     1     -44.610  96.727   2.055  1.00  0.00           H  
HETATM  153  H   UNL     1     -44.854  99.120   2.453  1.00  0.00           H  
HETATM  154  H   UNL     1     -43.126  98.657   2.287  1.00  0.00           H  
HETATM  155  H   UNL     1     -43.972  99.471   0.928  1.00  0.00           H  
HETATM  156  H   UNL     1     -43.123  93.624   1.322  1.00  0.00           H  
HETATM  157  H   UNL     1       0.000   0.000   0.000  1.00  0.00           H  
CONECT    1    2    2    3   29                                       
CONECT    1   29                                                      
CONECT    2    1    1                                                 
CONECT    3    1    4   78   79                                       
CONECT    4    3    5   80   81                                       
CONECT    5    4    6   82   83                                       
CONECT    6    5    7   84   85                                       
CONECT    7    6    8   15   86                                       
CONECT    8    7    9                                                 
CONECT    9    8   10   87   88                                       
CONECT   10    9   11   15   89                                       
CONECT   11   10   12   90                                            
CONECT   12   11   13   13   14                                       
CONECT   13   12   12                                                 
CONECT   14   12   15   91                                            
CONECT   15    7   10   14   92                                       
CONECT   16   29   17   93   94                                       
CONECT   17   16   19   95   96                                       
CONECT   18   19   20   97   98                                       
CONECT   19   17   18                                                 
CONECT   20   18   24   99  100                                       
CONECT   21   24   22  101  102                                       
CONECT   22   30   21  103  104                                       
CONECT   23   30   25  105  106                                       
CONECT   24   20   21                                                 
CONECT   25   31   23  107  108                                       
CONECT   26   27   31  109  110                                       
CONECT   27   28   26  111  112                                       
CONECT   28   27   32   32   33                                       
CONECT   28   33                                                      
CONECT   29   16    1    1                                            
CONECT   30   22   23                                                 
CONECT   31   26   25                                                 
CONECT   32   28   28                                                 
CONECT   33   34   28   28                                            
CONECT   34   35   33   39  113                                       
CONECT   35   36   34  114  115                                       
CONECT   36   37   35  116  117                                       
CONECT   37   38   36  118  119                                       
CONECT   38   41   37  120  121                                       
CONECT   39   40   40   34   49                                       
CONECT   39   49                                                      
CONECT   40   39   39                                                 
CONECT   41   42   38                                                 
CONECT   42   41   43  122  123                                       
CONECT   43   42   48   48   44                                       
CONECT   44   43   45   45  124                                       
CONECT   45   44   44   46  125                                       
CONECT   46   47   47   45  126                                       
CONECT   47   48   46   46  127                                       
CONECT   48   43   43   47  128                                       
CONECT   49   50   39   39                                            
CONECT   50   49   51   55  129                                       
CONECT   51   50   52  130  131                                       
CONECT   52   51   53  132  133                                       
CONECT   53   52   54   57   57                                       
CONECT   53   58   58                                                 
CONECT   54   53  134  135  136                                       
CONECT   55   50   56   56   59                                       
CONECT   55   59                                                      
CONECT   56   55   55                                                 
CONECT   57   53   53                                                 
CONECT   58   53   53                                                 
CONECT   59   60   65   55   55                                       
CONECT   60   59   61   63  137                                       
CONECT   61   60   62   62   70                                       
CONECT   61   70                                                      
CONECT   62   61   61                                                 
CONECT   63   60   64  138  139                                       
CONECT   64   63   65   66  140                                       
CONECT   65   59   64   69  141                                       
CONECT   66   64   67  142  143                                       
CONECT   67   66   68  144  145                                       
CONECT   68   67   69  146  147                                       
CONECT   69   65   68  148  149                                       
CONECT   70   71   61   61                                            
CONECT   71   70   74   72  150                                       
CONECT   72   71   73  151  152                                       
CONECT   73   72  153  154  155                                       
CONECT   74   76   76   71   75                                       
CONECT   74   77                                                      
CONECT   75   74  156                                                 
CONECT   76   74   74                                                 
CONECT   77   74  157                                                 
CONECT   78    3                                                      
CONECT   79    3                                                      
CONECT   80    4                                                      
CONECT   81    4                                                      
CONECT   82    5                                                      
CONECT   83    5                                                      
CONECT   84    6                                                      
CONECT   85    6                                                      
CONECT   86    7                                                      
CONECT   87    9                                                      
CONECT   88    9                                                      
CONECT   89   10                                                      
CONECT   90   11                                                      
CONECT   91   14                                                      
CONECT   92   15                                                      
CONECT   93   16                                                      
CONECT   94   16                                                      
CONECT   95   17                                                      
CONECT   96   17                                                      
CONECT   97   18                                                      
CONECT   98   18                                                      
CONECT   99   20                                                      
CONECT  100   20                                                      
CONECT  101   21                                                      
CONECT  102   21                                                      
CONECT  103   22                                                      
CONECT  104   22                                                      
CONECT  105   23                                                      
CONECT  106   23                                                      
CONECT  107   25                                                      
CONECT  108   25                                                      
CONECT  109   26                                                      
CONECT  110   26                                                      
CONECT  111   27                                                      
CONECT  112   27                                                      
CONECT  113   34                                                      
CONECT  114   35                                                      
CONECT  115   35                                                      
CONECT  116   36                                                      
CONECT  117   36                                                      
CONECT  118   37                                                      
CONECT  119   37                                                      
CONECT  120   38                                                      
CONECT  121   38                                                      
CONECT  122   42                                                      
CONECT  123   42                                                      
CONECT  124   44                                                      
CONECT  125   45                                                      
CONECT  126   46                                                      
CONECT  127   47                                                      
CONECT  128   48                                                      
CONECT  129   50                                                      
CONECT  130   51                                                      
CONECT  131   51                                                      
CONECT  132   52                                                      
CONECT  133   52                                                      
CONECT  134   54                                                      
CONECT  135   54                                                      
CONECT  136   54                                                      
CONECT  137   60                                                      
CONECT  138   63                                                      
CONECT  139   63                                                      
CONECT  140   64                                                      
CONECT  141   65                                                      
CONECT  142   66                                                      
CONECT  143   66                                                      
CONECT  144   67                                                      
CONECT  145   67                                                      
CONECT  146   68                                                      
CONECT  147   68                                                      
CONECT  148   69                                                      
CONECT  149   69                                                      
CONECT  150   71                                                      
CONECT  151   72                                                      
CONECT  152   72                                                      
CONECT  153   73                                                      
CONECT  154   73                                                      
CONECT  155   73                                                      
CONECT  156   75                                                      
CONECT  157   77                                                      
MASTER        0    0    0    0    0    0    0    0  157    0  157    0
END
