Mercurial > repos > bgruening > split_file_to_collection
view test-data/mol_1.sdf @ 10:2dae863c8f42 draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 5d21f3d6a3a84b4737a2091ae0d772471eb389dd
| author | bgruening |
|---|---|
| date | Thu, 23 May 2024 15:03:47 +0000 |
| parents | 0850f2dfba13 |
| children |
line wrap: on
line source
2244 OpenBabel09021316243D 21 21 0 0 0 0 0 0 0 0999 V2000 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2244 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 10 3 15 17 13 5 16 7 14 9 8 4 18 6 12 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.23 10 -0.15 11 0.63 12 0.66 13 0.06 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.65 21 0.5 3 -0.57 4 -0.57 5 0.08 6 0.09 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 11 anion 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000008C400000001 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$