diff options
| author | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-18 16:13:37 +0200 |
|---|---|---|
| committer | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-18 16:13:37 +0200 |
| commit | 14a217967170df6655d150e2b2cba70dc88a44f2 (patch) | |
| tree | cfd00d4adc2bd1ecd0837e97877d34523f80345b /java/resources/smartsEvaluation/TEST_1.mol | |
| parent | 050fd7093fc8eb1a09afc67f381a411d9c124ca3 (diff) | |
| parent | 8f747e0e917fb85395d7e355173ba96d72b8cafa (diff) | |
Merge branch 'pc_unified_from_jl' into development
Diffstat (limited to 'java/resources/smartsEvaluation/TEST_1.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/TEST_1.mol | 31 |
1 files changed, 31 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/TEST_1.mol b/java/resources/smartsEvaluation/TEST_1.mol new file mode 100644 index 0000000..64363b1 --- /dev/null +++ b/java/resources/smartsEvaluation/TEST_1.mol @@ -0,0 +1,31 @@ +TEST_1
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 13 13 0 0 0 0 0 0 0 0 1 V2000
+ 3.9852 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1152 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2552 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2552 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3884 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5199 -0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3864 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1152 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9852 -0.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8507 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8503 1.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9805 2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7205 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 4 0 0 0 0
+ 9 1 4 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 4 0 0 0 0
+ 3 4 4 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 4 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 2 0 0 0 0
+ 8 9 4 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 2 0 0 0 0
+ 11 12 1 0 0 0 0
+M END
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