sim/src/tests/heteroatom_organics/C4H8O.pdb


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COMPND    C4H8O.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  O   LIG     1      -0.059   1.291  -0.515  1.00  0.00           O  
HETATM    2  C   LIG     1       1.119   0.482  -0.387  1.00  0.00           C  
HETATM    3  C   LIG     1      -1.185   0.589   0.015  1.00  0.00           C  
HETATM    4  C   LIG     1      -0.805  -0.893  -0.023  1.00  0.00           C  
HETATM    5  C   LIG     1       0.692  -0.817   0.321  1.00  0.00           C  
HETATM    6  H   LIG     1       1.884   1.033   0.174  1.00  0.00           H  
HETATM    7  H   LIG     1       1.517   0.281  -1.391  1.00  0.00           H  
HETATM    8  H   LIG     1      -1.386   0.910   1.051  1.00  0.00           H  
HETATM    9  H   LIG     1      -2.061   0.837  -0.593  1.00  0.00           H  
HETATM   10  H   LIG     1      -1.384  -1.504   0.676  1.00  0.00           H  
HETATM   11  H   LIG     1      -0.947  -1.294  -1.033  1.00  0.00           H  
HETATM   12  H   LIG     1       1.269  -1.684  -0.012  1.00  0.00           H  
HETATM   13  H   LIG     1       0.822  -0.724   1.405  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    7    1    6    5                                       
CONECT    3    9    1    4    8                                       
CONECT    4   11    3    5   10                                       
CONECT    5    2    4   12   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