diff test-data/ligand.mol @ 0:89c3bd4f50a3 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
author bgruening
date Thu, 16 Apr 2020 08:25:04 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand.mol	Thu Apr 16 08:25:04 2020 -0400
@@ -0,0 +1,37 @@
+ligand.pdb
+ OpenBabel03242012003D
+
+ 15 16  0  0  1  0  0  0  0  0999 V2000
+   15.4350   16.8530   20.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
+   16.5900   17.0760   19.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.7440   17.0260   18.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   15.6650   17.7690   17.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.3420   18.3730   16.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
+   15.3430   19.1170   15.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.4900   17.3220   20.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
+   17.0380   17.3010   21.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.7020   17.5270   23.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.8750   17.4100   24.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
+   15.4120   17.0790   24.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
+   14.7400   16.8560   23.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.5080   16.5760   23.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
+   15.6460   16.9830   21.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
+   18.9000   17.7960   23.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0  0  0  0
+  2  7  1  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  1  0  0  0  0
+  7  8  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 15  2  0  0  0  0
+  9 10  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13 12  2  0  0  0  0
+ 14  1  1  6  0  0  0
+ 14  8  1  0  0  0  0
+ 14 12  1  0  0  0  0
+M  END
+$$$$