Mercurial > repos > bgruening > autodock_vina_prepare_box

view test-data/NUDT5A-x0114_2.mol2 @ 3:908880455b2d draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit deb7ad38cefd13df312431b1138054a68381efdf"
author bgruening
date Fri, 18 Oct 2019 04:57:34 -0400
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@<TRIPOS>MOLECULE
*****
 14 15 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 N         -29.7210    5.1080  -63.9440 N.am    1  UNL1       -0.1674
      2 C         -32.1200    1.4200  -65.7380 C.3     1  UNL1        0.0031
      3 O         -32.3550    4.2720  -63.4470 O.3     1  UNL1       -0.3470
      4 C         -32.1450    2.9190  -65.4240 C.3     1  UNL1        0.0388
      5 C         -33.5610    3.5680  -65.3800 C.3     1  UNL1        0.0350
      6 C         -33.4090    4.6780  -64.3250 C.3     1  UNL1        0.1428
      7 C         -31.5300    3.2840  -64.0390 C.3     1  UNL1        0.1928
      8 C         -30.0640    3.7560  -64.2700 C.2     1  UNL1        0.2733
      9 C         -28.4710    5.7300  -64.0910 C.ar    1  UNL1        0.1429
     10 C         -28.1090    7.0310  -63.7420 C.ar    1  UNL1        0.1474
     11 N         -26.7490    7.3080  -64.0480 N.ar    1  UNL1       -0.1374
     12 N         -26.1180    6.3750  -64.5730 N.ar    1  UNL1       -0.1080
     13 O         -29.2560    2.9400  -64.7040 O.2     1  UNL1       -0.2703
     14 S         -27.0620    4.9230  -64.8090 S.2     1  UNL1        0.0542
@<TRIPOS>BOND
     1     1     8   am
     2     1     9    1
     3     3     6    1
     4     3     7    1
     5     4     2    1
     6     4     5    1
     7     4     7    1
     8     5     6    1
     9     7     8    1
    10     8    13    2
    11     9    10   ar
    12     9    14   ar
    13    10    11   ar
    14    11    12   ar
    15    12    14   ar