Mercurial > repos > bgruening > sucos_docking_scoring

comparison test-data/sucos_refmol.mol @ 0:f8f53668d5a2 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:58:43 -0400
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comparison
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-1:000000000000 0:f8f53668d5a2
1
2 OpenBabel06051719483D
3
4 18 19 0 0 0 0 2 V2000
5 29.0700 -43.2240 73.7660 C 0 0 0 0 0
6 36.2650 -44.8070 74.9140 C 0 0 0 0 0
7 37.1260 -44.6280 73.8270 C 0 0 0 0 0
8 38.5050 -44.6030 73.9960 C 0 0 0 0 0
9 39.0530 -44.7650 75.2580 C 0 0 0 0 0
10 38.2200 -44.9420 76.3450 C 0 0 0 0 0
11 36.8400 -44.9680 76.1790 C 0 0 0 0 0
12 30.0630 -44.1750 73.1160 C 0 0 0 0 0
13 29.4310 -45.1480 72.1250 C 0 0 0 0 0
14 32.0050 -44.9160 74.3360 C 0 0 0 0 0
15 32.8370 -45.6680 73.5100 C 0 0 0 0 0
16 34.2080 -45.6230 73.7110 C 0 0 0 0 0
17 34.7860 -44.8390 74.7200 C 0 0 0 0 0
18 33.9230 -44.0930 75.5330 C 0 0 0 0 0
19 32.5490 -44.1280 75.3490 C 0 0 0 0 0
20 30.2050 -45.7640 71.3670 O 0 0 0 0 0
21 28.1910 -45.2760 72.1490 O 0 0 0 0 0
22 30.6380 -44.9430 74.1670 O 0 0 0 0 0
23 1 8 1 0 0 0
24 2 3 2 0 0 0
25 2 7 1 0 0 0
26 2 13 1 0 0 0
27 3 4 1 0 0 0
28 4 5 2 0 0 0
29 5 6 1 0 0 0
30 6 7 2 0 0 0
31 8 9 1 0 0 0
32 8 18 1 0 0 0
33 9 16 2 0 0 0
34 9 17 1 0 0 0
35 10 11 2 0 0 0
36 10 15 1 0 0 0
37 10 18 1 0 0 0
38 11 12 1 0 0 0
39 12 13 2 0 0 0
40 13 14 1 0 0 0
41 14 15 2 0 0 0
42 M CHG 1 17 -1
43 M END