sim/src/tests/heteroatom_organics/C4H8S.pdb


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COMPND    C4H8S.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  S   LIG     1       0.394   1.848   0.275  1.00  0.00           S  
HETATM    2  C   LIG     1       1.196   0.196   0.012  1.00  0.00           C  
HETATM    3  C   LIG     1      -1.324   1.149   0.258  1.00  0.00           C  
HETATM    4  C   LIG     1      -1.204  -0.289  -0.263  1.00  0.00           C  
HETATM    5  C   LIG     1       0.114  -0.855   0.281  1.00  0.00           C  
HETATM    6  H   LIG     1       2.051   0.104   0.685  1.00  0.00           H  
HETATM    7  H   LIG     1       1.558   0.139  -1.019  1.00  0.00           H  
HETATM    8  H   LIG     1      -1.725   1.170   1.275  1.00  0.00           H  
HETATM    9  H   LIG     1      -1.956   1.774  -0.376  1.00  0.00           H  
HETATM   10  H   LIG     1      -2.064  -0.893   0.049  1.00  0.00           H  
HETATM   11  H   LIG     1      -1.188  -0.289  -1.361  1.00  0.00           H  
HETATM   12  H   LIG     1       0.370  -1.813  -0.185  1.00  0.00           H  
HETATM   13  H   LIG     1       0.022  -1.024   1.361  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    7    1    5    6                                       
CONECT    3    9    4    1    8                                       
CONECT    4   11   10    3    5                                       
CONECT    5    4   12    2   13                                       
CONECT    6    2                                                      
CONECT    7    2                                                      
CONECT    8    3                                                      
CONECT    9    3                                                      
CONECT   10    4                                                      
CONECT   11    4                                                      
CONECT   12    5                                                      
CONECT   13    5                                                      
MASTER        0    0    0    0    0    0    0    0   13    0   13    0
END