Mercurial > repos > bgruening > sucos_max_score
comparison test-data/cluster6.sdf @ 0:bb5365381c8f draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author | bgruening |
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date | Wed, 02 Oct 2019 12:57:54 -0400 (2019-10-02) |
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-1:000000000000 | 0:bb5365381c8f |
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2 RDKit 3D | |
3 | |
4 8 8 0 0 0 0 0 0 0 0999 V2000 | |
5 43.2120 1.2010 21.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6 42.0970 1.7030 22.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7 41.2120 2.6840 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8 41.4260 2.9540 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9 42.6930 2.1910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10 44.2130 1.9390 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11 44.4930 1.6950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12 40.1570 3.2440 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
13 2 1 1 0 | |
14 2 3 1 6 | |
15 4 3 2 0 | |
16 5 2 1 0 | |
17 6 5 1 0 | |
18 7 1 1 0 | |
19 7 6 1 0 | |
20 8 3 1 0 | |
21 M END | |
22 $$$$ |