Mercurial > repos > bgruening > openbabel_obgrep

comparison test-data/ob_convert_on_CID2244.cml @ 0:b0311f002a5f draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
author bgruening
date Sat, 20 May 2017 08:59:45 -0400
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children 78640d0127ce
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-1:000000000000 0:b0311f002a5f
1 <?xml version="1.0"?>
2 <molecule id="id2244" xmlns="http://www.xml-cml.org/schema">
3 <atomArray>
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7 <atom id="a4" elementType="O" x2="2.866000" y2="-1.560000"/>
8 <atom id="a5" elementType="C" x2="4.598100" y2="-0.560000"/>
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17 <atom id="a14" elementType="H" x2="4.061100" y2="-1.870000"/>
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24 <atom id="a21" elementType="H" x2="6.330100" y2="2.060000"/>
25 </atomArray>
26 <bondArray>
27 <bond atomRefs2="a1 a5" order="1"/>
28 <bond atomRefs2="a1 a12" order="1"/>
29 <bond atomRefs2="a2 a11" order="1"/>
30 <bond atomRefs2="a2 a21" order="1"/>
31 <bond atomRefs2="a3 a11" order="2"/>
32 <bond atomRefs2="a4 a12" order="2"/>
33 <bond atomRefs2="a5 a6" order="1"/>
34 <bond atomRefs2="a5 a7" order="2"/>
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36 <bond atomRefs2="a6 a11" order="1"/>
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41 <bond atomRefs2="a9 a10" order="2"/>
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48 </bondArray>
49 </molecule>