Mercurial > repos > bgruening > autodock_vina_prepare_box
view test-data/NUDT5A-x0114_2.pdb @ 3:908880455b2d draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit deb7ad38cefd13df312431b1138054a68381efdf"
| author | bgruening |
|---|---|
| date | Fri, 18 Oct 2019 04:57:34 -0400 |
| parents | |
| children |
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COMPND UNNAMED AUTHOR GENERATED BY OPEN BABEL 2.4.1 HETATM 1 N UNL 1 -29.721 5.108 -63.944 1.00 0.00 N HETATM 2 C UNL 1 -32.120 1.420 -65.738 1.00 0.00 C HETATM 3 O UNL 1 -32.355 4.272 -63.447 1.00 0.00 O HETATM 4 C UNL 1 -32.145 2.919 -65.424 1.00 0.00 C HETATM 5 C UNL 1 -33.561 3.568 -65.380 1.00 0.00 C HETATM 6 C UNL 1 -33.409 4.678 -64.325 1.00 0.00 C HETATM 7 C UNL 1 -31.530 3.284 -64.039 1.00 0.00 C HETATM 8 C UNL 1 -30.064 3.756 -64.270 1.00 0.00 C HETATM 9 C UNL 1 -28.471 5.730 -64.091 1.00 0.00 C HETATM 10 C UNL 1 -28.109 7.031 -63.742 1.00 0.00 C HETATM 11 N UNL 1 -26.749 7.308 -64.048 1.00 0.00 N HETATM 12 N UNL 1 -26.118 6.375 -64.573 1.00 0.00 N HETATM 13 O UNL 1 -29.256 2.940 -64.704 1.00 0.00 O HETATM 14 S UNL 1 -27.062 4.923 -64.809 1.00 0.00 S CONECT 1 8 9 CONECT 2 4 CONECT 3 6 7 CONECT 4 2 5 7 CONECT 5 4 6 CONECT 6 3 5 CONECT 7 3 4 8 CONECT 8 1 7 13 CONECT 9 1 10 14 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 14 CONECT 13 8 CONECT 14 9 12 MASTER 0 0 0 0 0 0 0 0 14 0 14 0 END