Mercurial > repos > bgruening > openbabel_compound_convert

view test-data/ob_convert_on_CID2244.cml @ 13:1400d1977e7b draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 1fe240ef0064a1a4a66d9be1ccace53824280b75"
author bgruening
date Mon, 19 Oct 2020 14:48:13 +0000
parents 1c66bf08f687
children
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<?xml version="1.0"?>
<molecule id="id2244" xmlns="http://www.xml-cml.org/schema">
 <atomArray>
  <atom id="a1" elementType="O" hydrogenCount="0" x2="3.732000" y2="-0.060000"/>
  <atom id="a2" elementType="O" hydrogenCount="1" x2="6.330100" y2="1.440000"/>
  <atom id="a3" elementType="O" hydrogenCount="0" x2="4.598100" y2="1.440000"/>
  <atom id="a4" elementType="O" hydrogenCount="0" x2="2.866000" y2="-1.560000"/>
  <atom id="a5" elementType="C" hydrogenCount="0" x2="4.598100" y2="-0.560000"/>
  <atom id="a6" elementType="C" hydrogenCount="0" x2="5.464100" y2="-0.060000"/>
  <atom id="a7" elementType="C" hydrogenCount="1" x2="4.598100" y2="-1.560000"/>
  <atom id="a8" elementType="C" hydrogenCount="1" x2="6.330100" y2="-0.560000"/>
  <atom id="a9" elementType="C" hydrogenCount="1" x2="5.464100" y2="-2.060000"/>
  <atom id="a10" elementType="C" hydrogenCount="1" x2="6.330100" y2="-1.560000"/>
  <atom id="a11" elementType="C" hydrogenCount="0" x2="5.464100" y2="0.940000"/>
  <atom id="a12" elementType="C" hydrogenCount="0" x2="2.866000" y2="-0.560000"/>
  <atom id="a13" elementType="C" hydrogenCount="3" x2="2.000000" y2="-0.060000"/>
  <atom id="a14" elementType="H" hydrogenCount="0" x2="4.061100" y2="-1.870000"/>
  <atom id="a15" elementType="H" hydrogenCount="0" x2="6.867100" y2="-0.250000"/>
  <atom id="a16" elementType="H" hydrogenCount="0" x2="5.464100" y2="-2.680000"/>
  <atom id="a17" elementType="H" hydrogenCount="0" x2="6.867100" y2="-1.870000"/>
  <atom id="a18" elementType="H" hydrogenCount="0" x2="2.310000" y2="0.476900"/>
  <atom id="a19" elementType="H" hydrogenCount="0" x2="1.463100" y2="0.250000"/>
  <atom id="a20" elementType="H" hydrogenCount="0" x2="1.690000" y2="-0.596900"/>
  <atom id="a21" elementType="H" hydrogenCount="0" 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"/>
  <bond atomRefs2="a5 a7" order="2"/>
  <bond atomRefs2="a6 a8" order="2"/>
  <bond atomRefs2="a6 a11" order="1"/>
  <bond atomRefs2="a7 a9" order="1"/>
  <bond atomRefs2="a7 a14" order="1"/>
  <bond atomRefs2="a8 a10" order="1"/>
  <bond atomRefs2="a8 a15" order="1"/>
  <bond atomRefs2="a9 a10" order="2"/>
  <bond atomRefs2="a9 a16" order="1"/>
  <bond atomRefs2="a10 a17" order="1"/>
  <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>