COMPND    UNNAMED
AUTHOR    GENERATED BY OPEN BABEL 3.1.1
HETATM    1  C   UNL     1       4.859   1.213  -0.023  1.00  0.00           C  
HETATM    2  C   UNL     1       7.093   1.111  -0.081  1.00  0.00           C  
HETATM    3  C   UNL     1       8.640  -0.700   0.051  1.00  0.00           C  
HETATM    4  C   UNL     1      10.277  -2.585   0.189  1.00  0.00           C  
HETATM    5  C   UNL     1      12.608  -2.083   0.064  1.00  0.00           C  
HETATM    6  C   UNL     1      10.026  -1.213   0.059  1.00  0.00           C  
HETATM    7  C   UNL     1      11.107  -0.339  -0.062  1.00  0.00           C  
HETATM    8  C   UNL     1       6.721   2.413  -0.200  1.00  0.00           C  
HETATM    9  N   UNL     1       5.365   2.485  -0.166  1.00  0.00           N  
HETATM   10  C   UNL     1       4.573   3.713  -0.264  1.00  0.00           C  
HETATM   11  C   UNL     1       3.440   0.850   0.051  1.00  0.00           C  
HETATM   12  C   UNL     1       1.716  -0.799   0.036  1.00  0.00           C  
HETATM   13  C   UNL     1      -0.516  -0.669  -0.052  1.00  0.00           C  
HETATM   14  N   UNL     1      -2.119   1.168  -0.064  1.00  0.00           N  
HETATM   15  C   UNL     1      -1.889  -0.159  -0.122  1.00  0.00           C  
HETATM   16  C   UNL     1      -6.685   3.888   0.127  1.00  0.00           C  
HETATM   17  C   UNL     1      -6.714   4.726  -1.152  1.00  0.00           C  
HETATM   18  C   UNL     1      -6.951   0.890   0.008  1.00  0.00           C  
HETATM   19  C   UNL     1      -9.439  -3.361   0.136  1.00  0.00           C  
HETATM   20  C   UNL     1      -8.084  -2.649   0.141  1.00  0.00           C  
HETATM   21  C   UNL     1      -1.057  -3.137   0.000  1.00  0.00           C  
HETATM   22  C   UNL     1      -3.421   1.646  -0.023  1.00  0.00           C  
HETATM   23  C   UNL     1      -5.647   1.574   0.013  1.00  0.00           C  
HETATM   24  C   UNL     1      -5.535   2.917   0.067  1.00  0.00           C  
HETATM   25  C   UNL     1     -10.497  -5.517   0.445  1.00  0.00           C  
HETATM   26  N   UNL     1      -9.229  -4.813   0.210  1.00  0.00           N1+
HETATM   27  C   UNL     1      -8.568  -5.312  -1.003  1.00  0.00           C  
HETATM   28  C   UNL     1      -8.302  -1.137   0.064  1.00  0.00           C  
HETATM   29  N   UNL     1      -7.005  -0.456   0.069  1.00  0.00           N  
HETATM   30  O   UNL     1      -7.978   1.538  -0.052  1.00  0.00           O  
HETATM   31  N   UNL     1      -4.488   0.911  -0.034  1.00  0.00           N  
HETATM   32  C   UNL     1      -6.512   4.809   1.337  1.00  0.00           C  
HETATM   33  S   UNL     1      -3.879   3.343   0.060  1.00  0.00           S  
HETATM   34  O   UNL     1      -2.821  -0.933  -0.231  1.00  0.00           O  
HETATM   35  N   UNL     1      -0.144  -1.992   0.002  1.00  0.00           N  
HETATM   36  C   UNL     1       1.212  -2.061   0.058  1.00  0.00           C  
HETATM   37  C   UNL     1       0.634   0.092  -0.029  1.00  0.00           C  
HETATM   38  N   UNL     1       3.077  -0.448   0.079  1.00  0.00           N  
HETATM   39  O   UNL     1       2.590   1.720   0.087  1.00  0.00           O  
HETATM   40  C   UNL     1       5.926   0.342   0.031  1.00  0.00           C  
HETATM   41  N   UNL     1       8.412   0.622  -0.074  1.00  0.00           N  
HETATM   42  O   UNL     1       7.706  -1.471   0.158  1.00  0.00           O  
HETATM   43  N   UNL     1      12.342  -0.797  -0.056  1.00  0.00           N  
HETATM   44  C   UNL     1      11.592  -3.014   0.190  1.00  0.00           C  
HETATM   45  H   UNL     1       9.465  -3.289   0.290  1.00  0.00           H  
HETATM   46  H   UNL     1      13.636  -2.415   0.065  1.00  0.00           H  
HETATM   47  H   UNL     1      10.929   0.721  -0.163  1.00  0.00           H  
HETATM   48  H   UNL     1       7.393   3.252  -0.305  1.00  0.00           H  
HETATM   49  H   UNL     1       4.477   4.164   0.723  1.00  0.00           H  
HETATM   50  H   UNL     1       5.069   4.413  -0.937  1.00  0.00           H  
HETATM   51  H   UNL     1       3.582   3.476  -0.653  1.00  0.00           H  
HETATM   52  H   UNL     1      -1.374   1.789  -0.052  1.00  0.00           H  
HETATM   53  H   UNL     1      -7.621   3.337   0.222  1.00  0.00           H  
HETATM   54  H   UNL     1      -6.837   4.070  -2.014  1.00  0.00           H  
HETATM   55  H   UNL     1      -7.546   5.429  -1.108  1.00  0.00           H  
HETATM   56  H   UNL     1      -5.778   5.277  -1.247  1.00  0.00           H  
HETATM   57  H   UNL     1     -10.024  -3.034   0.996  1.00  0.00           H  
HETATM   58  H   UNL     1      -9.974  -3.117  -0.782  1.00  0.00           H  
HETATM   59  H   UNL     1      -7.549  -2.893   1.059  1.00  0.00           H  
HETATM   60  H   UNL     1      -7.499  -2.976  -0.718  1.00  0.00           H  
HETATM   61  H   UNL     1      -1.178  -3.504  -1.019  1.00  0.00           H  
HETATM   62  H   UNL     1      -0.647  -3.931   0.625  1.00  0.00           H  
HETATM   63  H   UNL     1      -2.026  -2.830   0.393  1.00  0.00           H  
HETATM   64  H   UNL     1     -11.187  -5.304  -0.371  1.00  0.00           H  
HETATM   65  H   UNL     1     -10.313  -6.590   0.496  1.00  0.00           H  
HETATM   66  H   UNL     1     -10.931  -5.178   1.386  1.00  0.00           H  
HETATM   67  H   UNL     1      -7.599  -4.825  -1.115  1.00  0.00           H  
HETATM   68  H   UNL     1      -8.425  -6.390  -0.922  1.00  0.00           H  
HETATM   69  H   UNL     1      -9.188  -5.092  -1.872  1.00  0.00           H  
HETATM   70  H   UNL     1      -8.837  -0.893  -0.854  1.00  0.00           H  
HETATM   71  H   UNL     1      -8.887  -0.810   0.924  1.00  0.00           H  
HETATM   72  H   UNL     1      -6.186  -0.973   0.116  1.00  0.00           H  
HETATM   73  H   UNL     1      -5.576   5.360   1.242  1.00  0.00           H  
HETATM   74  H   UNL     1      -7.344   5.512   1.381  1.00  0.00           H  
HETATM   75  H   UNL     1      -6.492   4.212   2.248  1.00  0.00           H  
HETATM   76  H   UNL     1       1.794  -2.969   0.110  1.00  0.00           H  
HETATM   77  H   UNL     1       0.692   1.170  -0.060  1.00  0.00           H  
HETATM   78  H   UNL     1       3.755  -1.140   0.129  1.00  0.00           H  
HETATM   79  H   UNL     1       5.873  -0.732   0.140  1.00  0.00           H  
HETATM   80  H   UNL     1       9.157   1.237  -0.159  1.00  0.00           H  
HETATM   81  H   UNL     1      11.824  -4.064   0.292  1.00  0.00           H  
HETATM   82  H   UNL     1      -8.655  -5.011   1.031  1.00  0.00           H  
CONECT    1   11   40   40    9                                       
CONECT    2   40    8    8   41                                       
CONECT    3   41   42   42    6                                       
CONECT    4    6   44   44   45                                       
CONECT    5   43   43   44   46                                       
CONECT    6    3    7    7    4                                       
CONECT    7    6    6   43   47                                       
CONECT    8    9    2    2   48                                       
CONECT    9    1   10    8                                            
CONECT   10    9   49   50   51                                       
CONECT   11   38   39   39    1                                       
CONECT   12   37   36   36   38                                       
CONECT   13   15   35   37   37                                       
CONECT   14   22   15   52                                            
CONECT   15   34   34   14   13                                       
CONECT   16   17   32   24   53                                       
CONECT   17   16   54   55   56                                       
CONECT   18   30   30   29   23                                       
CONECT   19   26   20   57   58                                       
CONECT   20   19   28   59   60                                       
CONECT   21   35   61   62   63                                       
CONECT   22   33   31   31   14                                       
CONECT   23   18   24   24   31                                       
CONECT   24   16   23   23   33                                       
CONECT   25   26   64   65   66                                       
CONECT   26   25   27   19   82                                       
CONECT   27   26   67   68   69                                       
CONECT   28   20   29   70   71                                       
CONECT   29   28   18   72                                            
CONECT   30   18   18                                                 
CONECT   31   23   22   22                                            
CONECT   32   16   73   74   75                                       
CONECT   33   24   22                                                 
CONECT   34   15   15                                                 
CONECT   35   21   13   36                                            
CONECT   36   35   12   12   76                                       
CONECT   37   13   13   12   77                                       
CONECT   38   12   11   78                                            
CONECT   39   11   11                                                 
CONECT   40    1    1    2   79                                       
CONECT   41    2    3   80                                            
CONECT   42    3    3                                                 
CONECT   43    7    5    5                                            
CONECT   44    4    4    5   81                                       
CONECT   45    4                                                      
CONECT   46    5                                                      
CONECT   47    7                                                      
CONECT   48    8                                                      
CONECT   49   10                                                      
CONECT   50   10                                                      
CONECT   51   10                                                      
CONECT   52   14                                                      
CONECT   53   16                                                      
CONECT   54   17                                                      
CONECT   55   17                                                      
CONECT   56   17                                                      
CONECT   57   19                                                      
CONECT   58   19                                                      
CONECT   59   20                                                      
CONECT   60   20                                                      
CONECT   61   21                                                      
CONECT   62   21                                                      
CONECT   63   21                                                      
CONECT   64   25                                                      
CONECT   65   25                                                      
CONECT   66   25                                                      
CONECT   67   27                                                      
CONECT   68   27                                                      
CONECT   69   27                                                      
CONECT   70   28                                                      
CONECT   71   28                                                      
CONECT   72   29                                                      
CONECT   73   32                                                      
CONECT   74   32                                                      
CONECT   75   32                                                      
CONECT   76   36                                                      
CONECT   77   37                                                      
CONECT   78   38                                                      
CONECT   79   40                                                      
CONECT   80   41                                                      
CONECT   81   44                                                      
CONECT   82   26                                                      
MASTER        0    0    0    0    0    0    0    0   82    0   82    0
END
