Mercurial > repos > bgruening > rdock_rbcavity
view test-data/ligands_nonames.sdf @ 3:2f218be61685 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit db76c3bc4ced257e2f622fcf8fcc6d2e28de3577"
| author | bgruening |
|---|---|
| date | Tue, 14 Apr 2020 06:29:39 -0400 |
| parents | 06f376dc117a |
| children |
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Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 30 31 0 0 0 0 0 0 0 0999 V2000 -2.8357 0.2028 0.4209 N 0 0 0 0 0 0 -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0 -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0 -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0 -0.4439 0.2086 0.1358 C 0 0 0 0 0 0 -1.6550 0.8467 0.4052 C 0 0 0 0 0 0 0.8362 0.9302 0.0951 C 0 0 0 0 0 0 1.6327 1.0444 1.2466 C 0 0 0 0 0 0 2.8536 1.7244 1.2069 C 0 0 0 0 0 0 3.2885 2.2979 0.0146 C 0 0 0 0 0 0 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0 -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0 -1.7348 2.2137 0.6034 N 0 0 0 0 0 0 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0 1.3065 0.6014 2.1872 H 0 0 0 0 0 0 3.4548 1.8000 2.1100 H 0 0 0 0 0 0 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0 -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0 -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0 -0.9674 2.6820 1.0738 H 0 0 0 0 0 0 -2.6605 2.5780 0.8038 H 0 0 0 0 0 0 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0 -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0 -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > <Name> 1-pyrimethamine > <Family> A > <PC_uM> 3.7 > <TG_uM> 0.39 > <RL_uM> 2.3 > <set> 1 $$$$ Cerius2 12180216023D 1 1.00000 Structure written by MMmdl. 30 31 0 0 0 0 0 0 0 0999 V2000 -2.8168 0.2065 0.4735 N 0 0 0 0 0 0 -2.8206 -1.1045 0.2371 C 0 0 0 0 0 0 -1.7327 -1.8208 -0.0438 N 0 0 0 0 0 0 -0.5439 -1.1720 -0.0988 C 0 0 0 0 0 0 -0.4317 0.1989 0.1374 C 0 0 0 0 0 0 -1.6324 0.8424 0.4390 C 0 0 0 0 0 0 0.8521 0.9130 0.0752 C 0 0 0 0 0 0 1.6858 0.9917 1.2029 C 0 0 0 0 0 0 2.9119 1.6650 1.1430 C 0 0 0 0 0 0 3.3184 2.2713 -0.0498 C 0 0 0 0 0 0 2.4965 2.2018 -1.1763 C 0 0 0 0 0 0 1.2730 1.5284 -1.1135 C 0 0 0 0 0 0 -4.0128 -1.7579 0.2830 N 0 0 0 0 0 0 -1.6980 2.2076 0.6534 N 0 0 0 0 0 0 4.8189 3.1175 -0.1945 Cl 0 0 0 0 0 0 0.3929 -3.4780 -0.7058 C 0 0 0 0 0 0 0.6782 -2.0057 -0.4320 C 0 0 0 0 0 0 3.8777 1.7088 2.5773 Cl 0 0 0 0 0 0 1.3763 0.5224 2.1357 H 0 0 0 0 0 0 2.7982 2.6697 -2.1110 H 0 0 0 0 0 0 0.6467 1.4886 -2.0046 H 0 0 0 0 0 0 -4.0437 -2.7510 0.1067 H 0 0 0 0 0 0 -4.8568 -1.2458 0.4914 H 0 0 0 0 0 0 -0.9218 2.6660 1.1184 H 0 0 0 0 0 0 -2.6181 2.5747 0.8742 H 0 0 0 0 0 0 1.3238 -4.0040 -0.9412 H 0 0 0 0 0 0 -0.2872 -3.5999 -1.5556 H 0 0 0 0 0 0 -0.0575 -3.9650 0.1657 H 0 0 0 0 0 0 1.3854 -1.9447 0.4035 H 0 0 0 0 0 0 1.1636 -1.5839 -1.3199 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 21 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > <Name> 1-3062 > <Family> A > <PC_uM> 1.08 > <TG_uM> 0.094 > <RL_uM> 0.19 > <set> 0 $$$$