Mercurial > repos > bgruening > autodock_vina_prepare_ligand

view test-data/NuBBE_1_obabel_3D.mol2 @ 2:f6eb53a200df draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:32:15 -0400
parents 965badb456d4
children
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@<TRIPOS>MOLECULE
NuBBE_1
 21 21 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 O          -0.9469   -0.4359   -3.2099 O.2     1  LIG1       -0.2449
      2 C          -1.2069    0.2449   -2.2351 C.2     1  LIG1        0.3396
      3 O          -1.9353   -0.1138   -1.1515 O.3     1  LIG1       -0.4570
      4 C          -2.3385   -1.4828   -1.0650 C.3     1  LIG1        0.1113
      5 C          -1.7447   -2.0319    0.2001 C.2     1  LIG1       -0.0480
      6 C          -0.5501   -2.6439    0.3381 C.2     1  LIG1       -0.0731
      7 C           0.4046   -2.8855   -0.8015 C.3     1  LIG1       -0.0437
      8 C          -0.0862   -3.1529    1.6937 C.3     1  LIG1       -0.0285
      9 C           0.7304   -2.1137    2.4728 C.3     1  LIG1       -0.0308
     10 C           1.1870   -2.6184    3.8183 C.2     1  LIG1       -0.0850
     11 C           2.3521   -3.2333    4.1099 C.2     1  LIG1       -0.0796
     12 C           3.4007   -3.6048    3.0986 C.3     1  LIG1       -0.0440
     13 C           2.6989   -3.6136    5.5272 C.3     1  LIG1       -0.0440
     14 C          -0.7776    1.6572   -2.0661 C.ar    1  LIG1        0.0627
     15 C          -0.6402    2.2240   -0.7903 C.ar    1  LIG1       -0.0026
     16 C          -0.2486    3.5509   -0.6768 C.ar    1  LIG1        0.1590
     17 O          -0.1045    4.1587    0.5397 O.3     1  LIG1       -0.5033
     18 C           0.0124    4.3080   -1.8161 C.ar    1  LIG1        0.1583
     19 O           0.3891    5.6141   -1.6913 O.3     1  LIG1       -0.5033
     20 C          -0.1020    3.7535   -3.0825 C.ar    1  LIG1       -0.0158
     21 C          -0.4936    2.4191   -3.2122 C.ar    1  LIG1       -0.0441
@<TRIPOS>BOND
     1     1     2    2
     2     2     3    1
     3     3     4    1
     4     4     5    1
     5     5     6    2
     6     6     7    1
     7     6     8    1
     8     8     9    1
     9     9    10    1
    10    10    11    2
    11    11    12    1
    12    11    13    1
    13     2    14    1
    14    14    15   ar
    15    15    16   ar
    16    16    17    1
    17    16    18   ar
    18    18    19    1
    19    18    20   ar
    20    20    21   ar
    21    14    21   ar