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/pyrene-4,5-diol.mol | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
Diffstat (limited to 'java/resources/smartsEvaluation/pyrene-4,5-diol.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/pyrene-4,5-diol.mol | 44 |
1 files changed, 44 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/pyrene-4,5-diol.mol b/java/resources/smartsEvaluation/pyrene-4,5-diol.mol new file mode 100644 index 0000000..28363fc --- /dev/null +++ b/java/resources/smartsEvaluation/pyrene-4,5-diol.mol @@ -0,0 +1,44 @@ +pyrene-4,5-diol
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 18 21 0 0 0 0 0 0 0 0 1 V2000
+ 11.0010 -19.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2430 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0010 -12.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5170 -12.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2430 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0010 -4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2430 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19.9690 -4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 24.4530 -4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 26.6950 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 24.4530 -12.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 26.6950 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 24.4530 -19.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.9690 -19.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.7270 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.9690 -12.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.7270 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 18 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+M END
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