diff test-data/split_2.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_2.sdf	Wed Oct 02 12:58:19 2019 -0400
@@ -0,0 +1,385 @@
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+   21.7380    9.4450   22.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.3070   12.9370   22.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5180   11.7630   22.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0160   11.2920   23.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2400   10.5640   21.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.6590    9.2240   24.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0010   10.7000   20.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.7110   10.4760   21.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3150   12.0980   24.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.0470   12.4840   25.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.6470   11.7740   26.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.4310   12.1180   27.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.6170   13.1760   26.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.0220   13.8920   25.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2380   13.5470   25.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3110    9.9210   20.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0210   11.7480   19.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4670   11.0980   20.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  2  1  0
+  5  4  2  0
+  6  5  1  0
+  6  2  1  0
+  7  3  1  0
+  7  5  1  0
+  8  2  2  0
+  9  7  1  0
+  7 10  1  6
+ 11  6  1  0
+ 12 11  1  0
+ 13 12  2  0
+ 14 13  1  0
+ 15 14  2  0
+ 16 15  1  0
+ 16  1  1  0
+ 17 16  2  0
+ 17 12  1  0
+ 20 18  1  0
+ 20  9  1  0
+ 20 19  1  0
+M  END
+$$$$