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/pyridine.mol | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) create mode 100644 java/resources/smartsEvaluation/pyridine.mol (limited to 'java/resources/smartsEvaluation/pyridine.mol') diff --git a/java/resources/smartsEvaluation/pyridine.mol b/java/resources/smartsEvaluation/pyridine.mol new file mode 100644 index 0000000..203b9c9 --- /dev/null +++ b/java/resources/smartsEvaluation/pyridine.mol @@ -0,0 +1,17 @@ +pyridine + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 6 6 0 0 0 0 0 0 0 0 1 V2000 + 7.4860 -5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1820 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5760 -4.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3747 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3747 -8.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9807 -10.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 1 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 2 2 0 0 0 0 + 6 5 1 0 0 0 0 +M END -- cgit v1.2.3