view test-data/ob_convert_on_CID2244.pdb @ 7:aafffb37d168 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:37:02 -0400
parents df6d948e95ba
children a72ae2711a97
line wrap: on
line source

COMPND    2244 
AUTHOR    GENERATED BY OPEN BABEL 2.3.90
HETATM    1  O   UNL     1       3.732  -0.060   0.000  1.00  0.00           O  
HETATM    2  O   UNL     1       6.330   1.440   0.000  1.00  0.00           O  
HETATM    3  O   UNL     1       4.598   1.440   0.000  1.00  0.00           O  
HETATM    4  O   UNL     1       2.866  -1.560   0.000  1.00  0.00           O  
HETATM    5  C   UNL     1       4.598  -0.560   0.000  1.00  0.00           C  
HETATM    6  C   UNL     1       5.464  -0.060   0.000  1.00  0.00           C  
HETATM    7  C   UNL     1       4.598  -1.560   0.000  1.00  0.00           C  
HETATM    8  C   UNL     1       6.330  -0.560   0.000  1.00  0.00           C  
HETATM    9  C   UNL     1       5.464  -2.060   0.000  1.00  0.00           C  
HETATM   10  C   UNL     1       6.330  -1.560   0.000  1.00  0.00           C  
HETATM   11  C   UNL     1       5.464   0.940   0.000  1.00  0.00           C  
HETATM   12  C   UNL     1       2.866  -0.560   0.000  1.00  0.00           C  
HETATM   13  C   UNL     1       2.000  -0.060   0.000  1.00  0.00           C  
HETATM   14  H   UNL     1       4.061  -1.870   0.000  1.00  0.00           H  
HETATM   15  H   UNL     1       6.867  -0.250   0.000  1.00  0.00           H  
HETATM   16  H   UNL     1       5.464  -2.680   0.000  1.00  0.00           H  
HETATM   17  H   UNL     1       6.867  -1.870   0.000  1.00  0.00           H  
HETATM   18  H   UNL     1       2.310   0.477   0.000  1.00  0.00           H  
HETATM   19  H   UNL     1       1.463   0.250   0.000  1.00  0.00           H  
HETATM   20  H   UNL     1       1.690  -0.597   0.000  1.00  0.00           H  
HETATM   21  H   UNL     1       6.330   2.060   0.000  1.00  0.00           H  
CONECT    1    5   12                                                 
CONECT    2   11   21                                                 
CONECT    3   11                                                      
CONECT    4   12                                                      
CONECT    5    1    6    7                                            
CONECT    6    5    8   11                                            
CONECT    7    5    9   14                                            
CONECT    8    6   10   15                                            
CONECT    9    7   10   16                                            
CONECT   10    8    9   17                                            
CONECT   11    2    3    6                                            
CONECT   12    1    4   13                                            
CONECT   13   12   18   19   20                                       
CONECT   14    7                                                      
CONECT   15    8                                                      
CONECT   16    9                                                      
CONECT   17   10                                                      
CONECT   18   13                                                      
CONECT   19   13                                                      
CONECT   20   13                                                      
CONECT   21    2                                                      
MASTER        0    0    0    0    0    0    0    0   21    0   21    0
END
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