diff options
| author | rautenberg <rautenberg@in-silico.ch> | 2012-07-13 09:36:44 +0200 |
|---|---|---|
| committer | rautenberg <rautenberg@in-silico.ch> | 2012-07-13 09:36:44 +0200 |
| commit | 9d0d9642ac0514fabc936dd4c69af33a0360d1b7 (patch) | |
| tree | 1dcee6f7878ba3f19f0e8b2ed0f418efdd8cb1b9 /java/resources/smartsEvaluation/2H-chromen-2-one.mol | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
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
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