Mercurial > repos > bgruening > confab

comparison test-data/confab_on_CID_3033.sdf @ 26:b0a28a5fd431 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/confab commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:31:30 -0400
parents e8462e1fb27e
children
comparison
equal deleted inserted replaced
25:9d019ccaa0e3 26:b0a28a5fd431
1 214.7 1 3033
2 OpenBabel06291213403D 2 OpenBabel05191717063D
3 3
4 30 31 0 0 0 0 0 0 0 0999 V2000 4 30 31 0 0 0 0 0 0 0 0999 V2000
5 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 7 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0