Mercurial > repos > chemteam > parmconv

diff test-data/LigA.mol2 @ 0:6c6cecf51bd0 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author chemteam
date Tue, 07 Apr 2020 08:07:39 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/LigA.mol2	Tue Apr 07 08:07:39 2020 -0400
@@ -0,0 +1,61 @@
+@<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)