view test-data/ob_prepare_ligands2.pdbqt @ 10:1dd562ae055d draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author bgruening
date Wed, 25 Mar 2020 16:47:58 -0400
parents e289f65f6b91
children 50ca8845e7f5
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REMARK  Name = 
REMARK  6 active torsions:
REMARK  status: ('A' for Active; 'I' for Inactive)
REMARK    1  A    between atoms: C_1  and  O_2
REMARK    2  A    between atoms: O_2  and  C_3
REMARK    3  A    between atoms: C_4  and  N_34
REMARK    4  A    between atoms: C_8  and  C_9
REMARK    5  A    between atoms: N_34  and  C_35
REMARK    6  A    between atoms: C_36  and  C_38
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   UNL     1      -2.650   2.250   0.000  0.00  0.00    +0.191 C 
ATOM      2  C   UNL     1      -1.830   0.930   0.000  0.00  0.00    +0.174 C 
ATOM      3  N   UNL     1      -0.980  -0.780   0.000  0.00  0.00    -0.307 N 
ATOM      4  C   UNL     1       0.240  -1.440   0.000  0.00  0.00    +0.077 A 
ATOM      5  C   UNL     1       0.240  -2.770   0.000  0.00  0.00    +0.015 A 
ATOM      6  C   UNL     1       1.430  -3.470   0.000  0.00  0.00    -0.008 A 
ATOM      7  C   UNL     1       2.660  -2.750   0.000  0.00  0.00    +0.052 A 
ATOM      8  C   UNL     1       2.680  -1.460   0.000  0.00  0.00    +0.022 A 
ATOM      9  C   UNL     1       3.790   0.560   0.000  0.00  0.00    +0.008 A 
ATOM     10  C   UNL     1       2.640   1.240   0.000  0.00  0.00    +0.052 A 
ATOM     11  N   UNL     1       1.490   0.540   0.000  0.00  0.00    -0.311 N 
ATOM     12  C   UNL     1       0.500   2.180   0.000  0.00  0.00    +0.224 C 
ATOM     13  C   UNL     1      -0.240   3.520   0.000  0.00  0.00    +0.080 C 
ATOM     14  C   UNL     1       2.640   2.590   0.000  0.00  0.00    +0.026 A 
ATOM     15  C   UNL     1       3.810   3.290   0.000  0.00  0.00    +0.002 A 
ATOM     16  C   UNL     1       4.960   2.630   0.000  0.00  0.00    +0.001 A 
ATOM     17  C   UNL     1       4.960   1.280   0.000  0.00  0.00    +0.010 A 
ATOM     18  C   UNL     1       3.850  -3.630   0.000  0.00  0.00    +0.245 C 
ATOM     19  O   UNL     1       4.997  -3.278   0.000  0.00  0.00    -0.270 OA
ATOM     20  N   UNL     1       3.260  -5.080   0.000  0.00  0.00    -0.307 N 
ATOM     21  H   UNL     1       3.779  -5.916   0.000  0.00  0.00    +0.149 HD
ATOM     22  C   UNL     1       1.760  -4.970   0.000  0.00  0.00    +0.141 C 
ATOM     23  C   UNL     1      -2.130  -2.790   0.000  0.00  0.00    +0.008 A 
ATOM     24  C   UNL     1      -3.340  -3.470   0.000  0.00  0.00    +0.010 A 
ATOM     25  C   UNL     1      -4.580  -2.770   0.000  0.00  0.00    +0.001 A 
ATOM     26  C   UNL     1      -4.550  -1.480   0.000  0.00  0.00    +0.002 A 
ATOM     27  C   UNL     1      -3.320  -0.760   0.000  0.00  0.00    +0.026 A 
ATOM     28  C   UNL     1       1.450  -0.760   0.000  0.00  0.00    +0.077 A 
ATOM     29  C   UNL     1      -2.130  -1.460   0.000  0.00  0.00    +0.053 A 
ATOM     30  C   UNL     1      -3.030   0.930   0.000  0.00  0.00    +0.069 C 
ATOM     31  O   UNL     1      -1.060   2.180   0.000  0.00  0.00    -0.328 OA
ATOM     32  C   UNL     1      -1.810   3.500   0.000  0.00  0.00    +0.114 C 
ENDROOT
BRANCH  32  33
ATOM     33  N   UNL     1      -2.551   4.803   0.000  0.00  0.00    -0.295 N 
ATOM     34  C   UNL     1      -4.052   4.814   0.000  0.00  0.00    +0.247 C 
ATOM     35  O   UNL     1      -4.659   3.778   0.000  0.00  0.00    -0.270 OA
ATOM     36  C   UNL     1      -1.944   5.838   0.000  0.00  0.00    +0.132 C 
BRANCH  34  37
ATOM     37  C   UNL     1      -4.794   6.118   0.000  0.00  0.00    +0.037 A 
ATOM     38  C   UNL     1      -4.033   7.411   0.000  0.00  0.00    +0.013 A 
ATOM     39  C   UNL     1      -4.772   8.716   0.000  0.00  0.00    +0.001 A 
ATOM     40  C   UNL     1      -6.272   8.729   0.000  0.00  0.00    +0.000 A 
ATOM     41  C   UNL     1      -7.033   7.436   0.000  0.00  0.00    +0.001 A 
ATOM     42  C   UNL     1      -6.294   6.131   0.000  0.00  0.00    +0.013 A 
ENDBRANCH  34  37
ENDBRANCH  32  33
BRANCH   1  44
ATOM     43  C   UNL     1      -4.720   3.343   0.000  0.00  0.00    +0.194 C 
ATOM     44  O   UNL     1      -4.147   2.289   0.000  0.00  0.00    -0.373 OA
ENDBRANCH   1  44
TORSDOF 3