Add t4l test system

fjclark · Apr 24, 2024 · 1c58e28 · 1c58e28
1 parent 58ac79f
commit 1c58e28
Show file tree

Hide file tree

Showing 2 changed files with 2,669 additions and 0 deletions.
diff --git a/maize/steps/exs/biosimspace/data/benzene.sdf b/maize/steps/exs/biosimspace/data/benzene.sdf
@@ -0,0 +1,31 @@
+
+  -Sire-202400100
+
+ 12 12  0  0  0  0  0  0  0  0  0     0
+   61.8600   37.5100   28.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   62.4400   38.1400   27.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   63.1000   39.3900   28.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   63.1500   39.9600   29.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   62.4200   39.4500   30.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   61.7600   38.2600   30.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   61.4000   36.5300   28.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
+   62.4200   37.7200   26.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
+   63.5800   39.9300   27.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
+   63.6200   40.9400   29.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
+   62.4200   39.9500   31.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
+   61.2000   37.8700   30.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  6  1  0  0  0  0
+  1  7  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  8  1  0  0  0  0
+  3  4  1  0  0  0  0
+  3  9  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4 10  1  0  0  0  0
+  5  6  1  0  0  0  0
+  5 11  1  0  0  0  0
+  6 12  1  0  0  0  0
+M  END
+
+$$$$