view test-data/LigA.mol2 @ 1:a0099ea2ef8b draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
author chemteam
date Thu, 13 Jun 2019 06:15:51 -0400
parents a1a204464657
children
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@<TRIPOS>MOLECULE
LigA
24 24 1 0 0 
SMALL
USER_CHARGES


@<TRIPOS>ATOM
  1 C       49.2110    26.9920    85.5530 C.2   1 <1>  -0.3000 
  2 H       49.1050    28.0330    85.7020 H     1 <1>   0.1500 
  3 H       48.8320    26.6060    84.6410 H     1 <1>   0.1500 
  4 C       49.8460    26.1960    86.4430 C.2   1 <1>  -0.1733 
  5 C       50.0590    24.7460    86.2630 C.2   1 <1>   1.0500 
  6 O       50.4810    24.0440    87.2160 O.co2 1 <1>  -0.9000 
  7 O       49.8330    24.2110    85.1490 O.co2 1 <1>  -0.9000 
  8 O       50.3730    26.8140    87.5890 O.3   1 <1>  -0.3567 
  9 C       51.7280    27.3660    87.5930 C.3   1 <1>   0.3382 
 10 H       51.8840    27.9250    88.5040 H     1 <1>   0.0800 
 11 C       51.8170    28.2920    86.3980 C.2   1 <1>  -0.2882 
 12 H       51.3990    29.2560    86.5300 H     1 <1>   0.1500 
 13 C       52.1840    27.8630    85.1670 C.2   1 <1>  -0.2500 
 14 C       52.8190    26.5610    85.0450 C.2   1 <1>  -0.1500 
 15 H       53.0370    26.2220    84.0630 H     1 <1>   0.1500 
 16 C       53.1170    25.8090    86.1190 C.2   1 <1>  -0.2882 
 17 H       53.5700    24.8590    86.0130 H     1 <1>   0.1500 
 18 C       52.7610    26.1980    87.5410 C.3   1 <1>   0.3382 
 19 H       52.3530    25.3480    88.0710 H     1 <1>   0.0800 
 20 O       54.0020    26.6280    88.1730 O.3   1 <1>  -0.6800 
 21 H       54.4570    27.1880    87.5220 H     1 <1>   0.4000 
 22 C       51.9410    28.6780    83.9640 C.2   1 <1>   1.0500 
 23 O       51.9100    29.9280    84.0860 O.co2 1 <1>  -0.9000 
 24 O       51.8570    28.1570    82.8230 O.co2 1 <1>  -0.9000 
@<TRIPOS>BOND
  1   1   2  1   
  2   1   3  1   
  3   1   4  2   
  4   4   5  1   
  5   4   8  1   
  6   5   6  ar  
  7   5   7  ar  
  8   8   9  1   
  9   9  10  1   
 10   9  11  1   
 11   9  18  1   
 12  11  12  1   
 13  11  13  2   
 14  13  14  1   
 15  13  22  1   
 16  14  15  1   
 17  14  16  2   
 18  16  17  1   
 19  16  18  1   
 20  18  19  1   
 21  18  20  1   
 22  20  21  1   
 23  22  23  ar  
 24  22  24  ar  
@<TRIPOS>SUBSTRUCTURE
  1 ****  13 GROUP 4 **** **** 0

# MOE 2016.08 (io_trps.svl 2016.04)