Mercurial > repos > bgruening > ctb_im_constrained_conf_gen
view test-data/ref_mol.sdf @ 1:ac204d3f7312 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
| author | bgruening |
|---|---|
| date | Mon, 27 Jul 2020 11:36:47 -0400 |
| parents | 9c5121dd2fd4 |
| children |
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RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 3.9712 0.1501 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 0.3848 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -0.7021 0.6617 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 -0.5387 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 -0.2315 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 0.4259 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 0.0755 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -0.7738 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 -1.0391 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 0.7131 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 1.5357 0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 7 10 1 0 2 11 2 0 9 4 1 0 M END > <Amides> (1) [{, uuid, 8239add3-47ea-40a0-a326-d93c45f9cfb2, source, CC(=O)Cl, format, smiles, }, {, uuid, 33509b1f-56f4-4a43-bc9f-5aea174b9dad, source, Nc1ccc(O)cc1, format, smiles, }] > <N-Alkylation> (1) [{, uuid, c5420e1a-a5fe-4ca6-b815-0d243a87c559, source, Nc1ccc(O)cc1, format, smiles, }, {, uuid, 19252796-114d-45d3-ac6f-1e6d497314e5, source, CC(=O)Br, format, smiles, }] > <SNAr> (1) [{, uuid, 1b3d2bc5-963d-482d-8b19-9af7303add11, source, CC(N)=O, format, smiles, }, {, uuid, bc66f13d-18f7-41bd-9b0f-77614ba1ecdc, source, Oc1ccc(Br)cc1, format, smiles, }] > <chain> (1) A > <cmpd_id> (1) CMPD_FIVE > <model_id> (1) 4CUT > <path_to_pdb> (1) WONKA_DATA/4CUT.pdb $$$$