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view test-data/split1.pdbqt @ 9:ac9567d307a2 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit a889b6ed75666406a95e29d672b58a8fee6e8784"
author bgruening
date Thu, 22 Aug 2019 10:27:02 -0400
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children aebc671bae78
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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