Mercurial > repos > bgruening > openbabel_remove_protonation_state
view test-data/split2.pdbqt @ 10:612c134546a2 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
| author | bgruening |
|---|---|
| date | Wed, 25 Mar 2020 16:51:33 -0400 |
| parents | 0bf5331f62ef |
| children | bf4e668b6690 |
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REMARK Name = REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: C_2 and O_4 REMARK 2 A between atoms: O_4 and C_5 REMARK 3 A between atoms: C_10 and C_11 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A ENDROOT BRANCH 6 7 ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA ENDBRANCH 6 7 BRANCH 1 10 ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA BRANCH 10 12 ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3