Mercurial > repos > bgruening > openbabel_change_title
comparison test-data/2_mol.sdf @ 16:a638d8d13bb3 draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
| author | bgruening |
|---|---|
| date | Thu, 15 Aug 2024 11:02:57 +0000 |
| parents | |
| children |
comparison
equal
deleted
inserted
replaced
| 15:01ab890bf0ad | 16:a638d8d13bb3 |
|---|---|
| 1 CC(=O)Oc1ccccc1C(=O)[O-] InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 | |
| 2 OpenBabel08132415422D | |
| 3 | |
| 4 13 13 0 0 0 0 0 0 0 0999 V2000 | |
| 5 0.0000 0.0000 0.0000 C 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 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8 0.0000 0.0000 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 14 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 15 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 16 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 17 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
| 18 1 2 1 0 0 0 0 | |
| 19 2 3 2 0 0 0 0 | |
| 20 2 4 1 0 0 0 0 | |
| 21 4 5 1 0 0 0 0 | |
| 22 5 10 1 0 0 0 0 | |
| 23 5 6 2 0 0 0 0 | |
| 24 6 7 1 0 0 0 0 | |
| 25 7 8 2 0 0 0 0 | |
| 26 8 9 1 0 0 0 0 | |
| 27 9 10 2 0 0 0 0 | |
| 28 10 11 1 0 0 0 0 | |
| 29 11 12 2 0 0 0 0 | |
| 30 11 13 1 0 0 0 0 | |
| 31 M CHG 1 13 -1 | |
| 32 M END | |
| 33 $$$$ | |
| 34 CC(=O)Oc1ccccc1C(=O)[O-] InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 | |
| 35 OpenBabel08132415422D | |
| 36 | |
| 37 13 13 0 0 0 0 0 0 0 0999 V2000 | |
| 38 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 39 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 40 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 41 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 42 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 43 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 44 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 45 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 46 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 47 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 48 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 49 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 50 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
| 51 1 2 1 0 0 0 0 | |
| 52 2 3 2 0 0 0 0 | |
| 53 2 4 1 0 0 0 0 | |
| 54 4 5 1 0 0 0 0 | |
| 55 5 10 1 0 0 0 0 | |
| 56 5 6 2 0 0 0 0 | |
| 57 6 7 1 0 0 0 0 | |
| 58 7 8 2 0 0 0 0 | |
| 59 8 9 1 0 0 0 0 | |
| 60 9 10 2 0 0 0 0 | |
| 61 10 11 1 0 0 0 0 | |
| 62 11 12 2 0 0 0 0 | |
| 63 11 13 1 0 0 0 0 | |
| 64 M CHG 1 13 -1 | |
| 65 M END | |
| 66 $$$$ |