diff test-data/ob_convert_on_CID2244.pdb @ 0:df6d948e95ba draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:38:38 -0400
parents
children a72ae2711a97
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ob_convert_on_CID2244.pdb	Sat May 20 08:38:38 2017 -0400
@@ -0,0 +1,46 @@
+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
PKi$QJq* qiime2_suite-7c681f2558fd/.hg_archival.txtUT=R_PKa