diff options
Diffstat (limited to 'java/resources/smartsEvaluation/TEST_3.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/TEST_3.mol | 41 |
1 files changed, 41 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/TEST_3.mol b/java/resources/smartsEvaluation/TEST_3.mol new file mode 100644 index 0000000..8ae9ba8 --- /dev/null +++ b/java/resources/smartsEvaluation/TEST_3.mol @@ -0,0 +1,41 @@ +TEST_3
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 17 19 0 0 0 0 0 0 0 0999V2000
+ 0.0021 -0.0041 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0
+ -0.0144 1.2129 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
+ 1.2363 1.9914 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
+ -1.1838 1.8973 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0
+ 1.1895 3.2632 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ 2.4979 1.4237 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
+ -1.2660 3.0272 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
+ -0.0979 3.7491 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
+ 2.6117 1.1165 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ 3.5742 1.1891 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ -2.4855 3.4804 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ -0.1779 4.9167 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ 3.7890 0.5876 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ 4.7464 0.6598 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ -2.5381 4.6346 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ -1.3930 5.3460 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ 4.8552 0.3624 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 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 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 9 4 0 0 0 0
+ 6 10 4 0 0 0 0
+ 7 11 4 0 0 0 0
+ 7 8 4 0 0 0 0
+ 8 12 4 0 0 0 0
+ 9 13 4 0 0 0 0
+ 10 14 4 0 0 0 0
+ 11 15 4 0 0 0 0
+ 12 16 4 0 0 0 0
+ 13 17 4 0 0 0 0
+ 14 17 4 0 0 0 0
+ 15 16 4 0 0 0 0
+M END
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