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_1.mol | 31 ++++++++++++++++++++++++++++++ 1 file changed, 31 insertions(+) create mode 100644 java/resources/smartsEvaluation/TEST_1.mol (limited to 'java/resources/smartsEvaluation/TEST_1.mol') 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 -- cgit v1.2.3