diff options
| author | Andreas Maunz <andreas@maunz.de> | 2012-02-20 14:45:20 +0100 |
|---|---|---|
| committer | Andreas Maunz <andreas@maunz.de> | 2012-02-20 14:45:20 +0100 |
| commit | e77cc376aaff8ca481fdace6d5795c5b5feb0e87 (patch) | |
| tree | 7414410257818a6f52e64fc720827766b05ed70a /java/resources/smartsEvaluation/pyrene-4,5-diol.mol | |
| parent | ec9256dc1b29a3203d6e987244d2aeacbd3dda1a (diff) | |
Added pc descriptor calc service
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
+ 17.7270 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 6 7 1 0 0 0 0
+ 7 8 2 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
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
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