Mercurial > repos > bgruening > prepare_ligands_for_docking

comparison test-data/ob_convert_on_CID2244.cml @ 0:06340f46ecb8 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:55:09 -0400
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children de4c80d17527
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-1:000000000000 0:06340f46ecb8
1 <?xml version="1.0"?>
2 <molecule id="id2244" xmlns="http://www.xml-cml.org/schema">
3 <atomArray>
4 <atom id="a1" elementType="O" x2="3.732000" y2="-0.060000"/>
5 <atom id="a2" elementType="O" x2="6.330100" y2="1.440000"/>
6 <atom id="a3" elementType="O" x2="4.598100" y2="1.440000"/>
7 <atom id="a4" elementType="O" x2="2.866000" y2="-1.560000"/>
8 <atom id="a5" elementType="C" x2="4.598100" y2="-0.560000"/>
9 <atom id="a6" elementType="C" x2="5.464100" y2="-0.060000"/>
10 <atom id="a7" elementType="C" x2="4.598100" y2="-1.560000"/>
11 <atom id="a8" elementType="C" x2="6.330100" y2="-0.560000"/>
12 <atom id="a9" elementType="C" x2="5.464100" y2="-2.060000"/>
13 <atom id="a10" elementType="C" x2="6.330100" y2="-1.560000"/>
14 <atom id="a11" elementType="C" x2="5.464100" y2="0.940000"/>
15 <atom id="a12" elementType="C" x2="2.866000" y2="-0.560000"/>
16 <atom id="a13" elementType="C" x2="2.000000" y2="-0.060000"/>
17 <atom id="a14" elementType="H" x2="4.061100" y2="-1.870000"/>
18 <atom id="a15" elementType="H" x2="6.867100" y2="-0.250000"/>
19 <atom id="a16" elementType="H" x2="5.464100" y2="-2.680000"/>
20 <atom id="a17" elementType="H" x2="6.867100" y2="-1.870000"/>
21 <atom id="a18" elementType="H" x2="2.310000" y2="0.476900"/>
22 <atom id="a19" elementType="H" x2="1.463100" y2="0.250000"/>
23 <atom id="a20" elementType="H" x2="1.690000" y2="-0.596900"/>
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"/>
35 <bond atomRefs2="a6 a8" order="2"/>
36 <bond atomRefs2="a6 a11" order="1"/>
37 <bond atomRefs2="a7 a9" order="1"/>
38 <bond atomRefs2="a7 a14" order="1"/>
39 <bond atomRefs2="a8 a10" order="1"/>
40 <bond atomRefs2="a8 a15" order="1"/>
41 <bond atomRefs2="a9 a10" order="2"/>
42 <bond atomRefs2="a9 a16" order="1"/>
43 <bond atomRefs2="a10 a17" order="1"/>
44 <bond atomRefs2="a12 a13" order="1"/>
45 <bond atomRefs2="a13 a18" order="1"/>
46 <bond atomRefs2="a13 a19" order="1"/>
47 <bond atomRefs2="a13 a20" order="1"/>
48 </bondArray>
49 </molecule>