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/aspirin2D.mol | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
Diffstat (limited to 'java/resources/aspirin2D.mol')
| -rw-r--r-- | java/resources/aspirin2D.mol | 31 |
1 files changed, 31 insertions, 0 deletions
diff --git a/java/resources/aspirin2D.mol b/java/resources/aspirin2D.mol new file mode 100644 index 0000000..32daecf --- /dev/null +++ b/java/resources/aspirin2D.mol @@ -0,0 +1,31 @@ +aspirin 2D deprotonated
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 13 13 0 0 0 0 0 0 0 0 1 V2000
+ 13.6802 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7420 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.8037 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.8037 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7420 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6802 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8655 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8655 -6.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8655 -7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.8037 -7.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9273 -7.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9273 -4.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8655 -2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 1 2 0 0 0 0
+ 3 2 1 0 0 0 0
+ 4 3 2 0 0 0 0
+ 5 4 1 0 0 0 0
+ 6 5 2 0 0 0 0
+ 6 1 1 0 0 0 0
+ 7 3 1 0 0 0 0
+ 8 4 1 0 0 0 0
+ 9 8 1 0 0 0 0
+ 10 9 2 0 0 0 0
+ 11 9 1 0 0 0 0
+ 12 7 1 0 0 0 0
+ 13 7 2 0 0 0 0
+M END
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