Mercurial > repos > bgruening > openbabel_remions
comparison test-data/ob_convert_on_CID2244.cml @ 0:c9bee3591df9 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author | bgruening |
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date | Sat, 20 May 2017 08:39:34 -0400 |
parents | |
children | 354c048550f7 |
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-1:000000000000 | 0:c9bee3591df9 |
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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"/> | |
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10 <atom id="a7" elementType="C" x2="4.598100" y2="-1.560000"/> | |
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12 <atom id="a9" elementType="C" x2="5.464100" y2="-2.060000"/> | |
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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"/> | |
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20 <atom id="a17" elementType="H" x2="6.867100" y2="-1.870000"/> | |
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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"/> | |
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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> |