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/2H-chromen-2-one.mol | |
| parent | ec9256dc1b29a3203d6e987244d2aeacbd3dda1a (diff) | |
Added pc descriptor calc service
Diffstat (limited to 'java/resources/smartsEvaluation/2H-chromen-2-one.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/2H-chromen-2-one.mol | 28 |
1 files changed, 28 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/2H-chromen-2-one.mol b/java/resources/smartsEvaluation/2H-chromen-2-one.mol new file mode 100644 index 0000000..5043954 --- /dev/null +++ b/java/resources/smartsEvaluation/2H-chromen-2-one.mol @@ -0,0 +1,28 @@ +2H-chromen-2-one
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 11 12 0 0 0 0 0 0 0 0 1 V2000
+ 15.3484 -4.8980 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
+ 16.0134 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.0134 -6.0498 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
+ 17.3434 -3.7462 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
+ 15.3484 -7.2016 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0
+ 17.3434 -6.0498 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0
+ 18.0084 -4.8980 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
+ 18.0084 -2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.3384 -4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.3384 -2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.0034 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 3 6 1 0 0 0 0
+ 4 7 2 0 0 0 0
+ 4 8 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 9 11 2 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
|