diff test-data/NUDT5A-x0114_2.mol @ 0:761762031eee draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit a657ca32e9a470d710e483e9c3c2706726bec9a3
author bgruening
date Wed, 17 Apr 2019 09:11:01 -0400
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NUDT5A-x0114_2.mol	Wed Apr 17 09:11:01 2019 -0400
@@ -0,0 +1,34 @@
+
+     RDKit          3D
+
+ 14 15  0  0  0  0  0  0  0  0999 V2000
+  -29.7210    5.1080  -63.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
+  -32.1200    1.4200  -65.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -32.3550    4.2720  -63.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
+  -32.1450    2.9190  -65.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
+  -33.5610    3.5680  -65.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -33.4090    4.6780  -64.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -31.5300    3.2840  -64.0390 C   0  0  1  0  0  0  0  0  0  0  0  0
+  -30.0640    3.7560  -64.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -28.4710    5.7300  -64.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -28.1090    7.0310  -63.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -26.7490    7.3080  -64.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
+  -26.1180    6.3750  -64.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
+  -29.2560    2.9400  -64.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
+  -27.0620    4.9230  -64.8090 S   0  0  0  0  0  0  0  0  0  0  0  0
+  1  8  1  0
+  1  9  1  0
+  3  6  1  0
+  3  7  1  0
+  4  2  1  1
+  4  5  1  0
+  4  7  1  0
+  5  6  1  0
+  7  8  1  6
+  8 13  2  0
+  9 10  2  0
+  9 14  1  0
+ 10 11  1  0
+ 11 12  2  0
+ 12 14  1  0
+M  END