diff options
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
+ 27.8297 -11.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 26.6372 -10.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 7 8 2 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 18 1 0 0 0 0
+ 10 11 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
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