Mercurial > repos > bgruening > openbabel_remduplicates

comparison test-data/ob_convert_on_CID2244.cml @ 12:50ca8845e7f5 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:38:56 -0400
parents 75d6c2b7907a
children
comparison
equal deleted inserted replaced
11:854a7a169623 12:50ca8845e7f5
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"/>
5 <atom id="a2" elementType="O" x2="6.330100" y2="1.440000"/> 5 <atom id="a2" elementType="O" hydrogenCount="1" x2="6.330100" y2="1.440000"/>
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"/>
16 <atom id="a13" elementType="C" x2="2.000000" y2="-0.060000"/> 16 <atom id="a13" elementType="C" hydrogenCount="3" x2="2.000000" y2="-0.060000"/>
17 <atom id="a14" elementType="H" x2="4.061100" y2="-1.870000"/> 17 <atom id="a14" elementType="H" hydrogenCount="0" x2="4.061100" y2="-1.870000"/>
18 <atom id="a15" elementType="H" x2="6.867100" y2="-0.250000"/> 18 <atom id="a15" elementType="H" hydrogenCount="0" x2="6.867100" y2="-0.250000"/>
19 <atom id="a16" elementType="H" x2="5.464100" y2="-2.680000"/> 19 <atom id="a16" elementType="H" hydrogenCount="0" x2="5.464100" y2="-2.680000"/>
20 <atom id="a17" elementType="H" x2="6.867100" y2="-1.870000"/> 20 <atom id="a17" elementType="H" hydrogenCount="0" x2="6.867100" y2="-1.870000"/>
21 <atom id="a18" elementType="H" x2="2.310000" y2="0.476900"/> 21 <atom id="a18" elementType="H" hydrogenCount="0" x2="2.310000" y2="0.476900"/>
22 <atom id="a19" elementType="H" x2="1.463100" y2="0.250000"/> 22 <atom id="a19" elementType="H" hydrogenCount="0" x2="1.463100" y2="0.250000"/>
23 <atom id="a20" elementType="H" x2="1.690000" y2="-0.596900"/> 23 <atom id="a20" elementType="H" hydrogenCount="0" x2="1.690000" y2="-0.596900"/>
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"/>
29 <bond atomRefs2="a2 a11" order="1"/> 29 <bond atomRefs2="a2 a11" order="1"/>