sim/src/tests/heteroatom_organics/C4H8AlH.pdb


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COMPND    C4H8AlH.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1 AL   LIG     1       1.063   1.039   0.049  1.00  0.00          AL  
HETATM    2  C   LIG     1       0.002   0.149   1.456  1.00  0.00           C  
HETATM    3  C   LIG     1       0.300   0.043  -1.484  1.00  0.00           C  
HETATM    4  C   LIG     1      -1.051  -0.601   0.597  1.00  0.00           C  
HETATM    5  C   LIG     1      -0.426  -1.105  -0.728  1.00  0.00           C  
HETATM    6  H   LIG     1       2.172   2.180   0.125  1.00  0.00           H  
HETATM    7  H   LIG     1      -0.457   0.781   2.223  1.00  0.00           H  
HETATM    8  H   LIG     1       0.627  -0.575   2.002  1.00  0.00           H  
HETATM    9  H   LIG     1       0.987  -0.333  -2.249  1.00  0.00           H  
HETATM   10  H   LIG     1      -0.436   0.665  -2.019  1.00  0.00           H  
HETATM   11  H   LIG     1      -1.508  -1.439   1.140  1.00  0.00           H  
HETATM   12  H   LIG     1      -1.871   0.090   0.350  1.00  0.00           H  
HETATM   13  H   LIG     1       0.305  -1.890  -0.486  1.00  0.00           H  
HETATM   14  H   LIG     1      -1.196  -1.584  -1.349  1.00  0.00           H  
CONECT    1    3    6    2                                            
CONECT    2    1    4    8    7                                       
CONECT    3    9   10    5    1                                       
CONECT    4    5   12   11    2                                       
CONECT    5    3   14   13    4                                       
CONECT    6    1                                                      
CONECT    7    2                                                      
CONECT    8    2                                                      
CONECT    9    3                                                      
CONECT   10    3                                                      
CONECT   11    4                                                      
CONECT   12    4                                                      
CONECT   13    5                                                      
CONECT   14    5                                                      
MASTER        0    0    0    0    0    0    0    0   14    0   14    0
END