Mercurial > repos > bgruening > ctb_im_conformers
comparison test-data/sulfonyl_chloride.sdf @ 0:b6cdd73f0c14 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:25:54 -0400 |
| parents | |
| children |
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| -1:000000000000 | 0:b6cdd73f0c14 |
|---|---|
| 1 | |
| 2 RDKit | |
| 3 | |
| 4 12 12 0 0 0 0 0 0 0 0999 V2000 | |
| 5 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 11 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 12 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 13 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 14 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 15 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 16 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 17 1 2 3 0 | |
| 18 2 3 1 0 | |
| 19 3 4 2 0 | |
| 20 4 5 1 0 | |
| 21 5 6 2 0 | |
| 22 6 7 1 0 | |
| 23 7 8 2 0 | |
| 24 8 9 1 0 | |
| 25 9 10 2 0 | |
| 26 9 11 2 0 | |
| 27 9 12 1 0 | |
| 28 8 3 1 0 | |
| 29 M END | |
| 30 $$$$ |