sim/src/tests/heteroatom_organics/C3H6S.pdb


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COMPND    C3H6S.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  S   LIG     1      -0.305   1.622   0.195  1.00  0.00           S  
HETATM    2  C   LIG     1       1.075   0.416  -0.144  1.00  0.00           C  
HETATM    3  C   LIG     1      -1.182  -0.008  -0.008  1.00  0.00           C  
HETATM    4  C   LIG     1       0.146  -0.781   0.150  1.00  0.00           C  
HETATM    5  H   LIG     1       1.943   0.534   0.508  1.00  0.00           H  
HETATM    6  H   LIG     1       1.395   0.477  -1.188  1.00  0.00           H  
HETATM    7  H   LIG     1      -1.948  -0.198   0.747  1.00  0.00           H  
HETATM    8  H   LIG     1      -1.624  -0.093  -1.004  1.00  0.00           H  
HETATM    9  H   LIG     1       0.269  -1.649  -0.507  1.00  0.00           H  
HETATM   10  H   LIG     1       0.269  -1.111   1.185  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    6    4    1    5                                       
CONECT    3    8    4    1    7                                       
CONECT    4    9    2    3   10                                       
CONECT    5    2                                                      
CONECT    6    2                                                      
CONECT    7    3                                                      
CONECT    8    3                                                      
CONECT    9    4                                                      
CONECT   10    4                                                      
MASTER        0    0    0    0    0    0    0    0   10    0   10    0
END