Mercurial > repos > rnateam > openduck_chunk

comparison test-data/ligand.mol @ 0:a7520d5c81e2 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
author rnateam
date Thu, 16 Apr 2020 12:13:18 +0000
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comparison
equal deleted inserted replaced
-1:000000000000 0:a7520d5c81e2
1 ligand.pdb
2 OpenBabel03242012003D
3
4 15 16 0 0 1 0 0 0 0 0999 V2000
5 15.4350 16.8530 20.4090 N 0 0 0 0 0 0 0 0 0 0 0 0
6 16.5900 17.0760 19.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
7 16.7440 17.0260 18.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
8 15.6650 17.7690 17.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
9 16.3420 18.3730 16.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
10 15.3430 19.1170 15.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
11 17.4900 17.3220 20.6050 N 0 0 0 0 0 0 0 0 0 0 0 0
12 17.0380 17.3010 21.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
13 17.7020 17.5270 23.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
14 16.8750 17.4100 24.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
15 15.4120 17.0790 24.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
16 14.7400 16.8560 23.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
17 13.5080 16.5760 23.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
18 15.6460 16.9830 21.8390 C 0 0 1 0 0 0 0 0 0 0 0 0
19 18.9000 17.7960 23.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
20 2 1 2 0 0 0 0
21 2 7 1 0 0 0 0
22 3 2 1 0 0 0 0
23 4 3 1 0 0 0 0
24 5 4 1 0 0 0 0
25 6 5 1 0 0 0 0
26 7 8 2 0 0 0 0
27 8 9 1 0 0 0 0
28 9 15 2 0 0 0 0
29 9 10 1 0 0 0 0
30 11 10 2 0 0 0 0
31 12 11 1 0 0 0 0
32 13 12 2 0 0 0 0
33 14 1 1 6 0 0 0
34 14 8 1 0 0 0 0
35 14 12 1 0 0 0 0
36 M END
37 $$$$