comparison test-data/JZ4.mol2 @ 0:52e64e8cf203 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"

0:52e64e8cf203

@<TRIPOS>MOLECULE
/data/dnb02/galaxy_db/files/009/501/dataset_9501918.dat
 22 22 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1  C4         0.7939    1.3702    2.1983 C.3   167  JZ4167     -0.0650
      2  C7         6.5984    0.4172    2.4451 C.ar  167  JZ4167     -0.0613
      3  C8         7.3182    0.9119    1.3612 C.ar  167  JZ4167     -0.0583
      4  C9         6.6461    1.3322    0.2147 C.ar  167  JZ4167     -0.0199
      5  C10        5.2522    1.2617    0.1608 C.ar  167  JZ4167      0.1200
      6  C11        5.2053    0.3427    2.3837 C.ar  167  JZ4167     -0.0551
      7  C12        4.5084    0.7745    1.2426 C.ar  167  JZ4167     -0.0060
      8  C13        3.0004    0.6682    1.1973 C.3   167  JZ4167     -0.0245
      9  C14        2.3079    1.4796    2.2975 C.3   167  JZ4167     -0.0518
     10  OAB        4.5987    1.6713   -0.9677 O.3   167  JZ4167     -0.5065
     11 H           0.3197    1.9287    3.0114 H     167  JZ4167      0.0230
     12 H           0.4705    0.3267    2.2700 H     167  JZ4167      0.0230
     13 H           0.4322    1.7786    1.2494 H     167  JZ4167      0.0230
     14 H           7.1195    0.0849    3.3395 H     167  JZ4167      0.0618
     15 H           8.4028    0.9664    1.4088 H     167  JZ4167      0.0619
     16 H           7.2222    1.7087   -0.6246 H     167  JZ4167      0.0654
     17 H           4.6638   -0.0590    3.2368 H     167  JZ4167      0.0621
     18 H           2.7296   -0.3918    1.2845 H     167  JZ4167      0.0314
     19 H           2.6172    0.9976    0.2247 H     167  JZ4167      0.0314
     20 H           2.6004    2.5342    2.2276 H     167  JZ4167      0.0266
     21 H           2.6177    1.1288    3.2886 H     167  JZ4167      0.0266
     22 H           5.2561    1.9626   -1.6199 H     167  JZ4167      0.2921
@<TRIPOS>BOND
     1     4     3   ar
     2     4     5   ar
     3     3     2   ar
     4    10     5    1
     5     5     7   ar
     6     2     6   ar
     7     7     6   ar
     8     7     8    1
     9     8     9    1
    10     9     1    1
    11     1    11    1
    12     1    12    1
    13     1    13    1
    14     2    14    1
    15     3    15    1
    16     4    16    1
    17     6    17    1
    18     8    18    1
    19     8    19    1
    20     9    20    1
    21     9    21    1
    22    10    22    1