Mercurial > repos > recetox > qcxms_getres

view test-data/mol.xyz @ 1:af8839475b43 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 55c0154b9b6d7f97eefebf92d43bd0c5442247a6
author recetox
date Tue, 21 May 2024 11:48:35 +0000
parents ef51824f6d04
children
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18
Lindane
CL     -2.3574740887    0.2795224786    1.4453580379
C      -1.5060254335   -0.0564753152   -0.1808833480
C      -0.7409992814    1.1908990145   -0.6060928106
C      -0.6154388189   -1.2913844585   -0.1359211653
CL     -0.4997346103    1.0723730326   -2.4801609516
C       0.6426193118    1.3751488924    0.0051864041
CL     -1.5938731432   -2.7512128353    0.4462303221
C       0.6645445824   -1.0841370821    0.6675278544
CL      0.4618762434    2.1580321789    1.6895099878
C       1.4344482422    0.0744384378    0.0415960811
CL      1.6999230385   -2.6236054897    0.5561774969
CL      3.0750505924    0.3596521318    0.8505522013
H      -2.3252866268   -0.2277424186   -0.8540474772
H      -1.3395941257    2.0737268925   -0.4863004684
H      -0.3587814867   -1.5482350588   -1.1510624886
H       1.1898183823    2.1143426895   -0.5496439934
H       0.4745289683   -0.9351251125    1.7152343988
H       1.6943985224   -0.1802178770   -0.9732601047