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comparison test-data/water.pdb @ 0:0b8a0ce446f5 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
author chemteam
date Mon, 08 Oct 2018 05:31:29 -0400
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comparison
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-1:000000000000 0:0b8a0ce446f5
1 HEADER water
2 COMPND
3 SOURCE
4 HETATM 1 H HOH 1 9.626 6.787 12.673
5 HETATM 2 H HOH 1 9.626 8.420 12.673
6 HETATM 3 O HOH 1 10.203 7.604 12.673
7 CONECT 1 3
8 CONECT 2 3
9 CONECT 3 1 2
10 END