From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 20 Feb 2012 14:45:20 +0100 Subject: Added pc descriptor calc service --- .../9,10-dihydroxyphenanthrene.mol | 39 ++++++++++++++++++++++ 1 file changed, 39 insertions(+) create mode 100644 java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol (limited to 'java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol') diff --git a/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol b/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol new file mode 100644 index 0000000..a63ee84 --- /dev/null +++ b/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol @@ -0,0 +1,39 @@ +9,10-dihydroxyphenanthrene + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 16 18 0 0 0 0 0 0 0 0 1 V2000 + 30.1198 -12.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0621 -16.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0621 -24.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1198 -29.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0043 -29.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0043 -37.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9466 -41.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8889 -37.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8889 -29.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9466 -24.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9466 -16.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8889 -12.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8889 -4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9466 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0043 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0043 -12.7631 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 10 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 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 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 +M END -- cgit v1.2.3