Mercurial > repos > bgruening > ctb_im_xcos
diff test-data/constrained_conf_gen_output1.sdf @ 0:73164cea9b60 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:22:23 -0400 |
| parents | |
| children |
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C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 3 4 1 0 + 3 5 1 0 + 5 6 2 0 + 6 7 1 0 + 7 8 2 0 + 7 9 1 0 + 6 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 12 14 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 18 20 1 0 + 20 21 2 0 + 11 2 1 0 + 21 15 1 0 +M CHG 2 7 1 9 -1 +M END +> <reactant_uuid> (176) +8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 + +> <source_uuid> (176) +33509b1f-56f4-4a43-bc9f-5aea174b9dad + +> <EmbedRMS> (176) +0.0998195877725791 + +> <SourceMolNum> (176) +88 + +> <ConformerNum> (176) +2 + +$$$$ + + RDKit 3D + 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