Mercurial > repos > recetox > qcxms_production_run

comparison test-data/mol.xyz @ 0:bf836aaeca19 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
author recetox
date Thu, 22 Feb 2024 08:41:32 +0000
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comparison
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-1:000000000000 0:bf836aaeca19
1 18
2 Lindane
3 CL -2.3574740887 0.2795224786 1.4453580379
4 C -1.5060254335 -0.0564753152 -0.1808833480
5 C -0.7409992814 1.1908990145 -0.6060928106
6 C -0.6154388189 -1.2913844585 -0.1359211653
7 CL -0.4997346103 1.0723730326 -2.4801609516
8 C 0.6426193118 1.3751488924 0.0051864041
9 CL -1.5938731432 -2.7512128353 0.4462303221
10 C 0.6645445824 -1.0841370821 0.6675278544
11 CL 0.4618762434 2.1580321789 1.6895099878
12 C 1.4344482422 0.0744384378 0.0415960811
13 CL 1.6999230385 -2.6236054897 0.5561774969
14 CL 3.0750505924 0.3596521318 0.8505522013
15 H -2.3252866268 -0.2277424186 -0.8540474772
16 H -1.3395941257 2.0737268925 -0.4863004684
17 H -0.3587814867 -1.5482350588 -1.1510624886
18 H 1.1898183823 2.1143426895 -0.5496439934
19 H 0.4745289683 -0.9351251125 1.7152343988
20 H 1.6943985224 -0.1802178770 -0.9732601047