sim/src/tests/heteroatom_organics/C5H10O.pdb


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COMPND    C5H10O.inp.log 
AUTHOR    GENERATED BY OPEN BABEL 2.0.0rc1
HETATM    1  O   LIG     1      -0.172   1.665   0.284  1.00  0.00           O  
HETATM    2  C   LIG     1       0.407   0.840   1.291  1.00  0.00           C  
HETATM    3  C   LIG     1       0.128   1.199  -1.027  1.00  0.00           C  
HETATM    4  C   LIG     1      -0.401  -0.218  -1.264  1.00  0.00           C  
HETATM    5  C   LIG     1      -0.111  -0.598   1.209  1.00  0.00           C  
HETATM    6  C   LIG     1       0.146  -1.175  -0.190  1.00  0.00           C  
HETATM    7  H   LIG     1       0.151   1.303   2.249  1.00  0.00           H  
HETATM    8  H   LIG     1       1.508   0.848   1.193  1.00  0.00           H  
HETATM    9  H   LIG     1      -0.328   1.917  -1.715  1.00  0.00           H  
HETATM   10  H   LIG     1       1.221   1.220  -1.188  1.00  0.00           H  
HETATM   11  H   LIG     1      -0.120  -0.558  -2.268  1.00  0.00           H  
HETATM   12  H   LIG     1      -1.498  -0.200  -1.218  1.00  0.00           H  
HETATM   13  H   LIG     1       0.367  -1.209   1.986  1.00  0.00           H  
HETATM   14  H   LIG     1      -1.189  -0.596   1.415  1.00  0.00           H  
HETATM   15  H   LIG     1      -0.302  -2.170  -0.291  1.00  0.00           H  
HETATM   16  H   LIG     1       1.228  -1.298  -0.337  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1    8    5    7                                       
CONECT    3    9    4   10    1                                       
CONECT    4   11   12    3    6                                       
CONECT    5    6    2   14   13                                       
CONECT    6    4   16   15    5                                       
CONECT    7    2                                                      
CONECT    8    2                                                      
CONECT    9    3                                                      
CONECT   10    3                                                      
CONECT   11    4                                                      
CONECT   12    4                                                      
CONECT   13    5                                                      
CONECT   14    5                                                      
CONECT   15    6                                                      
CONECT   16    6                                                      
MASTER        0    0    0    0    0    0    0    0   16    0   16    0
END