Mercurial > repos > bgruening > sucos_max_score
view test-data/cluster1.sdf @ 2:2f110aef9b53 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 6f1ee2812cca091561a2b2e464498dae2f913b8d"
| author | bgruening |
|---|---|
| date | Thu, 19 Mar 2020 09:43:31 -0400 |
| parents | bb5365381c8f |
| children |
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RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 19.9510 12.4320 19.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0820 11.0800 19.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2110 12.9210 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4730 10.2080 20.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6070 12.0470 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7310 10.6920 21.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8690 12.5020 23.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1210 9.8120 22.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2630 11.6100 24.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3860 10.2600 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5170 12.0970 25.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7700 9.2670 25.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6720 13.9160 27.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3000 12.6550 27.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7880 13.5100 26.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8880 11.5200 27.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 7 5 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 9 1 0 11 9 1 0 12 10 1 0 14 13 1 0 15 13 1 0 15 11 1 0 16 11 1 0 16 14 1 0 M END $$$$ RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 18.6370 11.5460 19.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.3410 11.4910 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1300 12.5410 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1120 10.3920 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7080 12.5060 22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6710 10.3800 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4820 11.4070 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4530 9.4460 22.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7320 9.9040 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1510 11.1000 24.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5310 9.1910 24.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2170 11.9110 25.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4620 11.2450 26.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0350 11.5770 27.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9480 12.9640 28.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 3 1 0 6 4 2 0 7 6 1 0 7 5 2 0 8 6 1 0 9 8 2 0 10 9 1 0 10 7 1 0 11 9 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 M END $$$$