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view test-data/ob_convert_on_CID2244.cml @ 3:6b7affb0db3b draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c376ab981fafb25f0c04a2a313968fa2e55f5196
author bgruening
date Sat, 20 May 2017 20:06:21 -0400
parents c9bee3591df9
children 354c048550f7
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line source

<?xml version="1.0"?>
<molecule id="id2244" xmlns="http://www.xml-cml.org/schema">
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  <atom id="a5" elementType="C" x2="4.598100" y2="-0.560000"/>
  <atom id="a6" elementType="C" x2="5.464100" y2="-0.060000"/>
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  <atom id="a21" elementType="H" x2="6.330100" y2="2.060000"/>
 </atomArray>
 <bondArray>
  <bond atomRefs2="a1 a5" order="1"/>
  <bond atomRefs2="a1 a12" order="1"/>
  <bond atomRefs2="a2 a11" order="1"/>
  <bond atomRefs2="a2 a21" order="1"/>
  <bond atomRefs2="a3 a11" order="2"/>
  <bond atomRefs2="a4 a12" order="2"/>
  <bond atomRefs2="a5 a6" order="1"/>
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  <bond atomRefs2="a6 a11" order="1"/>
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  <bond atomRefs2="a9 a10" order="2"/>
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  <bond atomRefs2="a12 a13" order="1"/>
  <bond atomRefs2="a13 a18" order="1"/>
  <bond atomRefs2="a13 a19" order="1"/>
  <bond atomRefs2="a13 a20" order="1"/>
 </bondArray>
</molecule>