sim/src/tests/heteroatom_organics/C_CH3_3_SH.pdb


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COMPND    C_CH3_3_SH.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  C   LIG     1      -0.622  -0.011   0.000  1.00  0.00           C  
HETATM    2  C   LIG     1      -1.029   0.764   1.260  1.00  0.00           C  
HETATM    3  C   LIG     1      -1.029   0.764  -1.260  1.00  0.00           C  
HETATM    4  C   LIG     1      -1.242  -1.415   0.000  1.00  0.00           C  
HETATM    5  S   LIG     1       1.231  -0.302   0.000  1.00  0.00           S  
HETATM    6  H   LIG     1      -0.746   0.229   2.172  1.00  0.00           H  
HETATM    7  H   LIG     1      -0.746   0.229  -2.172  1.00  0.00           H  
HETATM    8  H   LIG     1      -0.552   1.750   1.290  1.00  0.00           H  
HETATM    9  H   LIG     1      -0.552   1.750  -1.290  1.00  0.00           H  
HETATM   10  H   LIG     1      -2.115   0.918   1.275  1.00  0.00           H  
HETATM   11  H   LIG     1      -2.115   0.918  -1.275  1.00  0.00           H  
HETATM   12  H   LIG     1      -0.943  -1.982   0.888  1.00  0.00           H  
HETATM   13  H   LIG     1      -0.943  -1.982  -0.888  1.00  0.00           H  
HETATM   14  H   LIG     1      -2.336  -1.342   0.000  1.00  0.00           H  
HETATM   15  H   LIG     1       1.601   0.996   0.000  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1   10    8    6                                       
CONECT    3    7    9   11    1                                       
CONECT    4   13    1   14   12                                       
CONECT    5    1   15                                                 
CONECT    6    2                                                      
CONECT    7    3                                                      
CONECT    8    2                                                      
CONECT    9    3                                                      
CONECT   10    2                                                      
CONECT   11    3                                                      
CONECT   12    4                                                      
CONECT   13    4                                                      
CONECT   14    4                                                      
CONECT   15    5                                                      
MASTER        0    0    0    0    0    0    0    0   15    0   15    0
END