Mercurial > repos > bgruening > openbabel_remove_protonation_state
comparison test-data/ob_convert_on_CID2244.cml @ 12:bf4e668b6690 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
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date | Tue, 28 Jul 2020 08:41:46 -0400 |
parents | 0eabdfaef1d1 |
children |
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11:5dc2a6cd6da1 | 12:bf4e668b6690 |
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1 <?xml version="1.0"?> | 1 <?xml version="1.0"?> |
2 <molecule id="id2244" xmlns="http://www.xml-cml.org/schema"> | 2 <molecule id="id2244" xmlns="http://www.xml-cml.org/schema"> |
3 <atomArray> | 3 <atomArray> |
4 <atom id="a1" elementType="O" x2="3.732000" y2="-0.060000"/> | 4 <atom id="a1" elementType="O" hydrogenCount="0" x2="3.732000" y2="-0.060000"/> |
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6 <atom id="a3" elementType="O" x2="4.598100" y2="1.440000"/> | 6 <atom id="a3" elementType="O" hydrogenCount="0" x2="4.598100" y2="1.440000"/> |
7 <atom id="a4" elementType="O" x2="2.866000" y2="-1.560000"/> | 7 <atom id="a4" elementType="O" hydrogenCount="0" x2="2.866000" y2="-1.560000"/> |
8 <atom id="a5" elementType="C" x2="4.598100" y2="-0.560000"/> | 8 <atom id="a5" elementType="C" hydrogenCount="0" x2="4.598100" y2="-0.560000"/> |
9 <atom id="a6" elementType="C" x2="5.464100" y2="-0.060000"/> | 9 <atom id="a6" elementType="C" hydrogenCount="0" x2="5.464100" y2="-0.060000"/> |
10 <atom id="a7" elementType="C" x2="4.598100" y2="-1.560000"/> | 10 <atom id="a7" elementType="C" hydrogenCount="1" x2="4.598100" y2="-1.560000"/> |
11 <atom id="a8" elementType="C" x2="6.330100" y2="-0.560000"/> | 11 <atom id="a8" elementType="C" hydrogenCount="1" x2="6.330100" y2="-0.560000"/> |
12 <atom id="a9" elementType="C" x2="5.464100" y2="-2.060000"/> | 12 <atom id="a9" elementType="C" hydrogenCount="1" x2="5.464100" y2="-2.060000"/> |
13 <atom id="a10" elementType="C" x2="6.330100" y2="-1.560000"/> | 13 <atom id="a10" elementType="C" hydrogenCount="1" x2="6.330100" y2="-1.560000"/> |
14 <atom id="a11" elementType="C" x2="5.464100" y2="0.940000"/> | 14 <atom id="a11" elementType="C" hydrogenCount="0" x2="5.464100" y2="0.940000"/> |
15 <atom id="a12" elementType="C" x2="2.866000" y2="-0.560000"/> | 15 <atom id="a12" elementType="C" hydrogenCount="0" x2="2.866000" y2="-0.560000"/> |
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24 <atom id="a21" elementType="H" x2="6.330100" y2="2.060000"/> | 24 <atom id="a21" elementType="H" hydrogenCount="0" x2="6.330100" y2="2.060000"/> |
25 </atomArray> | 25 </atomArray> |
26 <bondArray> | 26 <bondArray> |
27 <bond atomRefs2="a1 a5" order="1"/> | 27 <bond atomRefs2="a1 a5" order="1"/> |
28 <bond atomRefs2="a1 a12" order="1"/> | 28 <bond atomRefs2="a1 a12" order="1"/> |
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