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/propan.mol | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100644 java/resources/smartsEvaluation/propan.mol (limited to 'java/resources/smartsEvaluation/propan.mol') diff --git a/java/resources/smartsEvaluation/propan.mol b/java/resources/smartsEvaluation/propan.mol new file mode 100644 index 0000000..c922539 --- /dev/null +++ b/java/resources/smartsEvaluation/propan.mol @@ -0,0 +1,10 @@ +propan + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 3 2 0 0 0 0 0 0 0 0 1 V2000 + 6.3713 -6.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9047 -5.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4380 -7.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 +M END -- cgit v1.2.3