view test-data/ob_prepare_ligands1.mol2 @ 14:4e3b2049a4d3 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 327c29cc43f56d7067ab9fa51323ea31951db98b"
author bgruening
date Tue, 10 Nov 2020 20:32:05 +0000
parents cc8ca507174f
children
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line source

@<TRIPOS>MOLECULE
*****
 42 46 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 O          -8.6396    0.9568    0.0000 O.3     1  UNL1       -0.5067
      2 C          -7.6023    1.5602    0.0000 C.ar    1  UNL1        0.1175
      3 C          -7.6071    3.0602    0.0000 C.ar    1  UNL1       -0.0201
      4 C          -6.3104    3.8143    0.0000 C.ar    1  UNL1       -0.0576
      5 C          -5.0090    3.0685    0.0000 C.ar    1  UNL1       -0.0508
      6 C          -5.0040    1.5682    0.0000 C.ar    1  UNL1        0.0226
      7 C          -6.3008    0.8143    0.0000 C.ar    1  UNL1       -0.0095
      8 C          -3.7006    0.8244    0.0000 C.ar    1  UNL1        0.1627
      9 N          -3.7006   -0.6045    0.0000 N.ar    1  UNL1       -0.2088
     10 C          -2.4915   -1.3190    0.0000 C.ar    1  UNL1        0.1687
     11 N          -2.5059   -2.8197    0.0000 N.pl3   1  UNL1       -0.3078
     12 C          -1.2156   -3.5847    0.0000 C.3     1  UNL1        0.0371
     13 C          -1.2329   -5.0846    0.0000 C.3     1  UNL1        0.0634
     14 O          -2.5404   -5.8196    0.0000 O.3     1  UNL1       -0.3767
     15 C          -3.8308   -5.0547    0.0000 C.3     1  UNL1        0.0634
     16 C          -3.8135   -3.5548    0.0000 C.3     1  UNL1        0.0371
     17 C          -1.2274   -0.6045    0.0000 C.ar    1  UNL1        0.1961
     18 O           0.0000   -1.3190    0.0000 O.2     1  UNL1       -0.4317
     19 C           1.2274   -0.6045    0.0000 C.ar    1  UNL1        0.2301
     20 N           2.4732   -1.3190    0.0000 N.ar    1  UNL1       -0.2204
     21 C           3.7372   -0.6045    0.0000 C.ar    1  UNL1        0.0314
     22 C           3.7372    0.8244    0.0000 C.ar    1  UNL1       -0.0427
     23 C           2.4732    1.5389    0.0000 C.ar    1  UNL1       -0.0459
     24 C           1.2274    0.8244    0.0000 C.ar    1  UNL1        0.0660
     25 C          -1.2274    0.8244    0.0000 C.ar    1  UNL1        0.1241
     26 N          -2.4915    1.5389    0.0000 N.ar    1  UNL1       -0.2233
     27 H          -9.4526    1.4227    0.0000 H       1  UNL1        0.2921
     28 H          -8.5025    3.5734    0.0000 H       1  UNL1        0.0654
     29 H          -6.3137    4.8463    0.0000 H       1  UNL1        0.0619
     30 H          -4.1170    3.5874    0.0000 H       1  UNL1        0.0625
     31 H          -6.2976   -0.2177    0.0000 H       1  UNL1        0.0661
     32 H          -0.2828   -3.0604    0.0000 H       1  UNL1        0.0487
     33 H          -0.2952   -4.1304    0.0000 H       1  UNL1        0.0487
     34 H          -0.3125   -5.6302    0.0000 H       1  UNL1        0.0575
     35 H          -1.2452   -6.1545    0.0000 H       1  UNL1        0.0575
     36 H          -4.7635   -5.5790    0.0000 H       1  UNL1        0.0575
     37 H          -4.7512   -4.5091    0.0000 H       1  UNL1        0.0575
     38 H          -4.7339   -3.0092    0.0000 H       1  UNL1        0.0487
     39 H          -3.8012   -2.4849    0.0000 H       1  UNL1        0.0487
     40 H           4.6286   -1.1246    0.0000 H       1  UNL1        0.0831
     41 H           4.6286    1.3445    0.0000 H       1  UNL1        0.0633
     42 H           2.4700    2.5709    0.0000 H       1  UNL1        0.0626
@<TRIPOS>BOND
     1     1     2    1
     2     2     3   ar
     3     3     4   ar
     4     4     5   ar
     5     5     6   ar
     6     6     7   ar
     7     2     7   ar
     8     6     8    1
     9     8     9   ar
    10     9    10   ar
    11    10    11    1
    12    11    12    1
    13    12    13    1
    14    13    14    1
    15    14    15    1
    16    15    16    1
    17    11    16    1
    18    10    17   ar
    19    17    18   ar
    20    18    19   ar
    21    19    20   ar
    22    20    21   ar
    23    21    22   ar
    24    22    23   ar
    25    23    24   ar
    26    19    24   ar
    27    24    25   ar
    28    17    25   ar
    29    25    26   ar
    30     8    26   ar
    31     1    27    1
    32     3    28    1
    33     4    29    1
    34     5    30    1
    35     7    31    1
    36    12    32    1
    37    12    33    1
    38    13    34    1
    39    13    35    1
    40    15    36    1
    41    15    37    1
    42    16    38    1
    43    16    39    1
    44    21    40    1
    45    22    41    1
    46    23    42    1