Mercurial > repos > recetox > qcxms_getres

comparison test-data/TMP.1_start_xyz.txt @ 0:ef51824f6d04 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
author recetox
date Fri, 08 Mar 2024 10:55:44 +0000
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-1:000000000000 0:ef51824f6d04
1 6
2 6325
3 C -0.59857822001968 -0.02215985716365 0.13568410610374
4 C 0.61205863904343 -0.05505705225983 -0.22393772541246
5 H -1.05122375889205 0.99067995917981 0.32453382107060
6 H -1.32624440512690 -0.87343794346470 0.13238115658175
7 H 1.30113828028591 0.80217555351015 -0.27588079204055
8 H 1.17175212384004 -1.04560876534258 -0.26477384393492