view test-data/split2.pdbqt @ 10:34fb5da28776 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author bgruening
date Wed, 25 Mar 2020 16:44:49 -0400
parents 76bbd52058ab
children 354c048550f7
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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