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/phenol.mol | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 java/resources/smartsEvaluation/phenol.mol (limited to 'java/resources/smartsEvaluation/phenol.mol') diff --git a/java/resources/smartsEvaluation/phenol.mol b/java/resources/smartsEvaluation/phenol.mol new file mode 100644 index 0000000..7dbb177 --- /dev/null +++ b/java/resources/smartsEvaluation/phenol.mol @@ -0,0 +1,19 @@ +phenol + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 7 7 0 0 0 0 0 0 0 0 1 V2000 + 6.5867 -6.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5867 -8.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4860 -5.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8800 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8800 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9807 -10.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2720 -12.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 2 6 1 0 0 0 0 + 7 6 1 0 0 0 0 +M END -- cgit v1.2.3