Mercurial > repos > recetox > qcxms_getres
comparison test-data/mol.xyz @ 0:ef51824f6d04 draft
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 |
| parents | |
| children |
comparison
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| -1:000000000000 | 0:ef51824f6d04 |
|---|---|
| 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 |