view test-data/ob_prepare_ligands2.mol2 @ 11:78640d0127ce draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:36:19 -0400
parents 1c418abdafd9
children
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@<TRIPOS>MOLECULE
*****
 73 81 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 C          -4.7204    3.3431    0.0000 C.3     1  UNL1        0.0371
      2 O          -4.1471    2.2890    0.0000 O.3     1  UNL1       -0.3732
      3 C          -2.6500    2.2500    0.0000 C.3     1  UNL1        0.1246
      4 C          -1.8100    3.5000    0.0000 C.3     1  UNL1        0.0607
      5 C          -0.2400    3.5200    0.0000 C.3     1  UNL1        0.0140
      6 C           0.5000    2.1800    0.0000 C.3     1  UNL1        0.1404
      7 O          -1.0600    2.1800    0.0000 O.3     1  UNL1       -0.3282
      8 C          -1.8300    0.9300    0.0000 C.3     1  UNL1        0.1744
      9 C          -3.0300    0.9300    0.0000 C.3     1  UNL1       -0.0136
     10 N          -0.9800   -0.7800    0.0000 N.ar    1  UNL1       -0.3070
     11 C          -2.1300   -1.4600    0.0000 C.ar    1  UNL1        0.0527
     12 C          -3.3200   -0.7600    0.0000 C.ar    1  UNL1       -0.0375
     13 C          -4.5500   -1.4800    0.0000 C.ar    1  UNL1       -0.0598
     14 C          -4.5800   -2.7700    0.0000 C.ar    1  UNL1       -0.0611
     15 C          -3.3400   -3.4700    0.0000 C.ar    1  UNL1       -0.0520
     16 C          -2.1300   -2.7900    0.0000 C.ar    1  UNL1        0.0081
     17 C           0.2400   -2.7700    0.0000 C.ar    1  UNL1        0.0151
     18 C           1.4300   -3.4700    0.0000 C.ar    1  UNL1       -0.0078
     19 C           1.7600   -4.9700    0.0000 C.3     1  UNL1        0.0385
     20 N           3.2600   -5.0800    0.0000 N.am    1  UNL1       -0.3072
     21 C           3.8500   -3.6300    0.0000 C.2     1  UNL1        0.2453
     22 O           4.9971   -3.2777    0.0000 O.2     1  UNL1       -0.2702
     23 C           2.6600   -2.7500    0.0000 C.ar    1  UNL1        0.0518
     24 C           2.6800   -1.4600    0.0000 C.ar    1  UNL1        0.0221
     25 C           3.7900    0.5600    0.0000 C.ar    1  UNL1        0.0085
     26 C           4.9600    1.2800    0.0000 C.ar    1  UNL1       -0.0520
     27 C           4.9600    2.6300    0.0000 C.ar    1  UNL1       -0.0611
     28 C           3.8100    3.2900    0.0000 C.ar    1  UNL1       -0.0598
     29 C           2.6400    2.5900    0.0000 C.ar    1  UNL1       -0.0375
     30 C           2.6400    1.2400    0.0000 C.ar    1  UNL1        0.0524
     31 N           1.4900    0.5400    0.0000 N.ar    1  UNL1       -0.3115
     32 C           1.4500   -0.7600    0.0000 C.ar    1  UNL1        0.0774
     33 C           0.2400   -1.4400    0.0000 C.ar    1  UNL1        0.0772
     34 N          -2.5511    4.8030    0.0000 N.am    1  UNL1       -0.2947
     35 C          -1.9442    5.8382    0.0000 C.3     1  UNL1        0.0039
     36 C          -4.0519    4.8135    0.0000 C.2     1  UNL1        0.2467
     37 O          -4.6588    3.7783    0.0000 O.2     1  UNL1       -0.2700
     38 C          -4.7941    6.1180    0.0000 C.ar    1  UNL1        0.0369
     39 C          -6.2940    6.1306    0.0000 C.ar    1  UNL1       -0.0496
     40 C          -7.0331    7.4359    0.0000 C.ar    1  UNL1       -0.0610
     41 C          -6.2722    8.7286    0.0000 C.ar    1  UNL1       -0.0617
     42 C          -4.7723    8.7160    0.0000 C.ar    1  UNL1       -0.0610
     43 C          -4.0332    7.4108    0.0000 C.ar    1  UNL1       -0.0496
     44 H          -4.1620    4.2558    0.0000 H       1  UNL1        0.0524
     45 H          -5.7901    3.3703    0.0000 H       1  UNL1        0.0524
     46 H          -5.2316    4.2831    0.0000 H       1  UNL1        0.0524
     47 H          -3.1408    3.2008    0.0000 H       1  UNL1        0.0663
     48 H          -2.8793    3.5399    0.0000 H       1  UNL1        0.0529
     49 H           0.2979    4.4450    0.0000 H       1  UNL1        0.0328
     50 H           0.8299    3.5081    0.0000 H       1  UNL1        0.0328
     51 H          -0.4215    2.7238    0.0000 H       1  UNL1        0.0839
     52 H          -3.5650    1.8566    0.0000 H       1  UNL1        0.0277
     53 H          -3.5650    0.0034    0.0000 H       1  UNL1        0.0277
     54 H          -4.1000    0.9300    0.0000 H       1  UNL1        0.0277
     55 H          -3.3189    0.2720    0.0000 H       1  UNL1        0.0638
     56 H          -5.4393   -0.9563    0.0000 H       1  UNL1        0.0618
     57 H          -5.4772   -3.2799    0.0000 H       1  UNL1        0.0618
     58 H          -3.3410   -4.5020    0.0000 H       1  UNL1        0.0624
     59 H           1.0595   -5.7788    0.0000 H       1  UNL1        0.0512
     60 H           2.1687   -5.9589    0.0000 H       1  UNL1        0.0512
     61 H           3.7793   -5.9164    0.0000 H       1  UNL1        0.1493
     62 H           5.8609    0.7766    0.0000 H       1  UNL1        0.0624
     63 H           5.8531    3.1472    0.0000 H       1  UNL1        0.0618
     64 H           3.8006    4.3220    0.0000 H       1  UNL1        0.0618
     65 H           1.7423    3.0990    0.0000 H       1  UNL1        0.0638
     66 H          -0.8742    5.8311    0.0000 H       1  UNL1        0.0429
     67 H          -2.4730    6.7684    0.0000 H       1  UNL1        0.0429
     68 H          -1.4030    6.7613    0.0000 H       1  UNL1        0.0429
     69 H          -6.8175    5.2412    0.0000 H       1  UNL1        0.0625
     70 H          -8.0651    7.4446    0.0000 H       1  UNL1        0.0618
     71 H          -6.7807    9.6266    0.0000 H       1  UNL1        0.0618
     72 H          -4.2488    9.6054    0.0000 H       1  UNL1        0.0618
     73 H          -3.0012    7.4022    0.0000 H       1  UNL1        0.0625
@<TRIPOS>BOND
     1     1     2    1
     2     3     2    1
     3     3     4    1
     4     4     5    1
     5     6     5    1
     6     6     7    1
     7     7     8    1
     8     3     8    1
     9     8     9    1
    10     8    10    1
    11    10    11   ar
    12    11    12   ar
    13    12    13   ar
    14    13    14   ar
    15    14    15   ar
    16    15    16   ar
    17    11    16   ar
    18    16    17   ar
    19    17    18   ar
    20    18    19    1
    21    19    20    1
    22    20    21   am
    23    21    22    2
    24    21    23    1
    25    18    23   ar
    26    23    24   ar
    27    24    25   ar
    28    25    26   ar
    29    26    27   ar
    30    27    28   ar
    31    28    29   ar
    32    29    30   ar
    33    25    30   ar
    34    30    31   ar
    35     6    31    1
    36    31    32   ar
    37    24    32   ar
    38    32    33   ar
    39    10    33   ar
    40    17    33   ar
    41     4    34    1
    42    34    35    1
    43    34    36   am
    44    36    37    2
    45    36    38    1
    46    38    39   ar
    47    39    40   ar
    48    40    41   ar
    49    41    42   ar
    50    42    43   ar
    51    38    43   ar
    52     1    44    1
    53     1    45    1
    54     1    46    1
    55     3    47    1
    56     4    48    1
    57     5    49    1
    58     5    50    1
    59     6    51    1
    60     9    52    1
    61     9    53    1
    62     9    54    1
    63    12    55    1
    64    13    56    1
    65    14    57    1
    66    15    58    1
    67    19    59    1
    68    19    60    1
    69    20    61    1
    70    26    62    1
    71    27    63    1
    72    28    64    1
    73    29    65    1
    74    35    66    1
    75    35    67    1
    76    35    68    1
    77    39    69    1
    78    40    70    1
    79    41    71    1
    80    42    72    1
    81    43    73    1