Mercurial > repos > bgruening > openbabel_remduplicates

view test-data/ob_prepare_ligands1.pdbqt @ 11:854a7a169623 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
author bgruening
date Thu, 09 Apr 2020 10:08:32 -0400
parents e289f65f6b91
children 50ca8845e7f5
line wrap: on
line source

REMARK  Name = 
REMARK  2 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: O_1  and  C_2
REMARK    2  A    between atoms: C_6  and  C_8
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1      -3.701   0.824   0.000  0.00  0.00    +0.163 A 
ATOM      2  N   UNL     1      -2.491   1.539   0.000  0.00  0.00    -0.223 NA
ATOM      3  C   UNL     1      -1.227   0.824   0.000  0.00  0.00    +0.124 A 
ATOM      4  C   UNL     1      -1.227  -0.605   0.000  0.00  0.00    +0.196 A 
ATOM      5  O   UNL     1       0.000  -1.319   0.000  0.00  0.00    -0.432 OA
ATOM      6  C   UNL     1       1.227  -0.605   0.000  0.00  0.00    +0.230 A 
ATOM      7  N   UNL     1       2.473  -1.319   0.000  0.00  0.00    -0.220 NA
ATOM      8  C   UNL     1       3.737  -0.605   0.000  0.00  0.00    +0.114 A 
ATOM      9  C   UNL     1       3.737   0.824   0.000  0.00  0.00    +0.021 A 
ATOM     10  C   UNL     1       2.473   1.539   0.000  0.00  0.00    +0.017 A 
ATOM     11  C   UNL     1      -2.491  -1.319   0.000  0.00  0.00    +0.169 A 
ATOM     12  N   UNL     1      -2.506  -2.820   0.000  0.00  0.00    -0.308 N 
ATOM     13  C   UNL     1      -3.813  -3.555   0.000  0.00  0.00    +0.134 C 
ATOM     14  C   UNL     1      -3.831  -5.055   0.000  0.00  0.00    +0.178 C 
ATOM     15  O   UNL     1      -2.540  -5.820   0.000  0.00  0.00    -0.377 OA
ATOM     16  C   UNL     1      -1.233  -5.085   0.000  0.00  0.00    +0.178 C 
ATOM     17  C   UNL     1      -1.216  -3.585   0.000  0.00  0.00    +0.134 C 
ATOM     18  C   UNL     1       1.227   0.824   0.000  0.00  0.00    +0.066 A 
ATOM     19  N   UNL     1      -3.701  -0.605   0.000  0.00  0.00    -0.209 NA
ENDROOT
BRANCH   1  22
ATOM     20  C   UNL     1      -7.602   1.560   0.000  0.00  0.00    +0.118 A 
ATOM     21  C   UNL     1      -6.301   0.814   0.000  0.00  0.00    +0.057 A 
ATOM     22  C   UNL     1      -5.004   1.568   0.000  0.00  0.00    +0.023 A 
ATOM     23  C   UNL     1      -5.009   3.068   0.000  0.00  0.00    +0.012 A 
ATOM     24  C   UNL     1      -6.310   3.814   0.000  0.00  0.00    +0.004 A 
ATOM     25  C   UNL     1      -7.607   3.060   0.000  0.00  0.00    +0.045 A 
BRANCH  20  26
ATOM     26  O   UNL     1      -8.640   0.957   0.000  0.00  0.00    -0.507 OA
ATOM     27  H   UNL     1      -9.453   1.423   0.000  0.00  0.00    +0.292 HD
ENDBRANCH  20  26
ENDBRANCH   1  22
TORSDOF 2