Mercurial > repos > bgruening > openbabel_remduplicates

comparison test-data/ob_convert_on_CID2244.cml @ 0:75d6c2b7907a draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:39:17 -0400
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children 50ca8845e7f5
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-1:000000000000 0:75d6c2b7907a
1 <?xml version="1.0"?>
2 <molecule id="id2244" xmlns="http://www.xml-cml.org/schema">
3 <atomArray>
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8 <atom id="a5" elementType="C" x2="4.598100" y2="-0.560000"/>
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10 <atom id="a7" elementType="C" x2="4.598100" y2="-1.560000"/>
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14 <atom id="a11" elementType="C" x2="5.464100" y2="0.940000"/>
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16 <atom id="a13" elementType="C" x2="2.000000" y2="-0.060000"/>
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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43 <bond atomRefs2="a10 a17" order="1"/>
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47 <bond atomRefs2="a13 a20" order="1"/>
48 </bondArray>
49 </molecule>