Fix benezene sdf£

fjclark · Apr 24, 2024 · ffc7810 · ffc7810
1 parent 1c58e28
commit ffc7810
Showing 1 changed file with 39 additions and 16 deletions.
diff --git a/maize/steps/exs/biosimspace/data/benzene.sdf b/maize/steps/exs/biosimspace/data/benzene.sdf
@@ -1,7 +1,7 @@
+MOL
+     RDKit          3D
 
-  -Sire-202400100
-
- 12 12  0  0  0  0  0  0  0  0  0     0
+ 12 12  0  0  0  0  0  0  0  0999 V2000
    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
@@ -14,18 +14,41 @@
    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
+  1  2  2  0
+  1  6  1  0
+  1  7  1  0
+  2  3  1  0
+  2  8  1  0
+  3  4  2  0
+  3  9  1  0
+  4  5  1  0
+  4 10  1  0
+  5  6  2  0
+  5 11  1  0
+  6 12  1  0
+A    1
+C
+A    2
+C
+A    3
+C
+A    4
+C
+A    5
+C
+A    6
+C
+A    7
+H
+A    8
+H
+A    9
+H
+A   10
+H
+A   11
+H
+A   12
+H
 M  END
-
 $$$$