sim/src/tests/heteroatom_organics/C_CH3_3_OH.pdb


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COMPND    C_CH3_3_OH.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  C   LIG     1      -0.579   0.019   0.000  1.00  0.00           C  
HETATM    2  C   LIG     1      -1.009   0.776   1.265  1.00  0.00           C  
HETATM    3  C   LIG     1      -1.009   0.776  -1.265  1.00  0.00           C  
HETATM    4  C   LIG     1      -1.135  -1.407   0.000  1.00  0.00           C  
HETATM    5  O   LIG     1       0.851  -0.144   0.000  1.00  0.00           O  
HETATM    6  H   LIG     1      -0.651   0.256   2.159  1.00  0.00           H  
HETATM    7  H   LIG     1      -0.651   0.256  -2.159  1.00  0.00           H  
HETATM    8  H   LIG     1      -0.594   1.792   1.274  1.00  0.00           H  
HETATM    9  H   LIG     1      -0.594   1.792  -1.274  1.00  0.00           H  
HETATM   10  H   LIG     1      -2.100   0.864   1.330  1.00  0.00           H  
HETATM   11  H   LIG     1      -2.100   0.864  -1.330  1.00  0.00           H  
HETATM   12  H   LIG     1      -0.788  -1.947   0.886  1.00  0.00           H  
HETATM   13  H   LIG     1      -0.788  -1.947  -0.886  1.00  0.00           H  
HETATM   14  H   LIG     1      -2.229  -1.404   0.000  1.00  0.00           H  
HETATM   15  H   LIG     1       1.239   0.742   0.000  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1    8   10    6                                       
CONECT    3    7   11    9    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