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view test-data/water.pdb @ 1:090546cfd52c draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit b1b74e91a242f2de250761a79b17d77e68b1045f"
author chemteam
date Fri, 30 Aug 2019 14:56:34 -0400
parents 9a9768ad0f81
children
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HEADER    water
COMPND
SOURCE
HETATM    1  H   HOH     1       9.626   6.787  12.673
HETATM    2  H   HOH     1       9.626   8.420  12.673
HETATM    3  O   HOH     1      10.203   7.604  12.673
CONECT    1    3
CONECT    2    3
CONECT    3    1    2
END