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 --- java/resources/smartsEvaluation/TEST_3.mol | 41 ++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 java/resources/smartsEvaluation/TEST_3.mol (limited to 'java/resources/smartsEvaluation/TEST_3.mol') 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 -- cgit v1.2.3