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/2-phenylnaphtho-oxazole.mol | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
Diffstat (limited to 'java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol | 46 |
1 files changed, 46 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol b/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol new file mode 100644 index 0000000..0aca844 --- /dev/null +++ b/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol @@ -0,0 +1,46 @@ +2-phenylnaphtho[1,2-d][1,3]oxazole
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 19 22 0 0 0 0 0 0 0 0 1 V2000
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+ 27.8297 -12.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 26.6372 -13.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 25.4448 -12.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 25.4448 -11.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24.2523 -13.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 22.9943 -12.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 22.0730 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 22.7615 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 22.0730 -16.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.6960 -16.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.0075 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.6306 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9421 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.6306 -12.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.0075 -12.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.6960 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 24.1083 -14.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 7 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+M END
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