diff test-data/sucos_refmol.mol @ 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
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sucos_refmol.mol	Wed Oct 02 12:58:19 2019 -0400
@@ -0,0 +1,43 @@
+
+ OpenBabel06051719483D
+
+ 18 19  0  0  0  0              2 V2000
+   29.0700  -43.2240   73.7660 C   0  0  0  0  0
+   36.2650  -44.8070   74.9140 C   0  0  0  0  0
+   37.1260  -44.6280   73.8270 C   0  0  0  0  0
+   38.5050  -44.6030   73.9960 C   0  0  0  0  0
+   39.0530  -44.7650   75.2580 C   0  0  0  0  0
+   38.2200  -44.9420   76.3450 C   0  0  0  0  0
+   36.8400  -44.9680   76.1790 C   0  0  0  0  0
+   30.0630  -44.1750   73.1160 C   0  0  0  0  0
+   29.4310  -45.1480   72.1250 C   0  0  0  0  0
+   32.0050  -44.9160   74.3360 C   0  0  0  0  0
+   32.8370  -45.6680   73.5100 C   0  0  0  0  0
+   34.2080  -45.6230   73.7110 C   0  0  0  0  0
+   34.7860  -44.8390   74.7200 C   0  0  0  0  0
+   33.9230  -44.0930   75.5330 C   0  0  0  0  0
+   32.5490  -44.1280   75.3490 C   0  0  0  0  0
+   30.2050  -45.7640   71.3670 O   0  0  0  0  0
+   28.1910  -45.2760   72.1490 O   0  0  0  0  0
+   30.6380  -44.9430   74.1670 O   0  0  0  0  0
+  1  8  1  0  0  0
+  2  3  2  0  0  0
+  2  7  1  0  0  0
+  2 13  1  0  0  0
+  3  4  1  0  0  0
+  4  5  2  0  0  0
+  5  6  1  0  0  0
+  6  7  2  0  0  0
+  8  9  1  0  0  0
+  8 18  1  0  0  0
+  9 16  2  0  0  0
+  9 17  1  0  0  0
+ 10 11  2  0  0  0
+ 10 15  1  0  0  0
+ 10 18  1  0  0  0
+ 11 12  1  0  0  0
+ 12 13  2  0  0  0
+ 13 14  1  0  0  0
+ 14 15  2  0  0  0
+M  CHG  1  17  -1
+M  END