diff test-data/split_3.sdf @ 0:f80cfac80c53 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:58:19 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split_3.sdf	Wed Oct 02 12:58:19 2019 -0400
@@ -0,0 +1,399 @@
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+   22.7290   12.3950   24.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2460   10.8230   21.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.8630    9.8830   20.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.5290    9.7390   19.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.5600   10.5330   20.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.9210   11.4590   21.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.2540   11.6030   21.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6070   11.2230   20.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4200   12.3320   19.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.2410   12.5470   18.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2630   11.6640   18.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.4610   10.5600   18.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.6360   10.3370   20.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  1  2  0
+  4  2  1  0
+  4  1  1  0
+  5  1  1  0
+  6  2  1  0
+  6  5  1  0
+  7  6  2  0
+  8  5  1  0
+  4  9  1  0
+ 10  9  2  0
+ 11 10  1  0
+ 12 11  2  0
+ 13 12  1  0
+ 14  9  1  0
+ 14 13  2  0
+ 15  4  1  0
+ 16 15  2  0
+ 17 16  1  0
+ 18 17  2  0
+ 19 18  1  0
+ 20 19  2  0
+ 20 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+  8  8  0  0  0  0  0  0  0  0999 V2000
+   43.2120    1.2010   21.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
+   42.0970    1.7030   22.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
+   41.2120    2.6840   21.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   41.4260    2.9540   20.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
+   42.6930    2.1910   23.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   44.2130    1.9390   23.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   44.4930    1.6950   21.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   40.1570    3.2440   21.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  2  3  1  6
+  4  3  2  0
+  5  2  1  0
+  6  5  1  0
+  7  1  1  0
+  7  6  1  0
+  8  3  1  0
+M  END
+$$$$