diff options
| author | Andreas Maunz <andreas@maunz.de> | 2012-02-20 14:45:20 +0100 |
|---|---|---|
| committer | Andreas Maunz <andreas@maunz.de> | 2012-02-20 14:45:20 +0100 |
| commit | e77cc376aaff8ca481fdace6d5795c5b5feb0e87 (patch) | |
| tree | 7414410257818a6f52e64fc720827766b05ed70a /java/resources/smartsEvaluation/water.mol | |
| parent | ec9256dc1b29a3203d6e987244d2aeacbd3dda1a (diff) | |
Added pc descriptor calc service
Diffstat (limited to 'java/resources/smartsEvaluation/water.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/water.mol | 10 |
1 files changed, 10 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/water.mol b/java/resources/smartsEvaluation/water.mol new file mode 100644 index 0000000..56d3b4e --- /dev/null +++ b/java/resources/smartsEvaluation/water.mol @@ -0,0 +1,10 @@ +water
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 3 2 0 0 0 0 0 0 0 0 1 V2000
+ 10.4753 -7.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9700 -7.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6767 -7.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 1 1 0 0 0 0
+M END
|