Mercurial > repos > bgruening > sucos_docking_scoring
view test-data/cluster4.sdf @ 2:8161c08627bf draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 6f1ee2812cca091561a2b2e464498dae2f913b8d"
| author | bgruening |
|---|---|
| date | Thu, 19 Mar 2020 07:13:36 -0400 |
| parents | f8f53668d5a2 |
| children |
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RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 21.2480 11.2160 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1020 11.0880 25.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1520 11.7400 26.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2750 12.3940 26.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2050 11.6230 28.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1270 12.9990 28.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9520 13.0380 30.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6540 13.4720 29.6460 S 0 0 0 0 0 0 0 0 0 0 0 0 22.7090 11.4410 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8180 11.5780 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3510 10.3050 22.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9200 10.1140 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7360 9.9660 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5750 10.2440 20.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9890 10.6020 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 9.9220 20.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 10.2710 20.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5780 11.2950 19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4840 11.9720 18.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1890 11.6250 19.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 1 1 0 14 11 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 15 1 0 20 19 2 0 M END $$$$