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_2.mol | 36 ++++++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) create mode 100644 java/resources/smartsEvaluation/TEST_2.mol (limited to 'java/resources/smartsEvaluation/TEST_2.mol') diff --git a/java/resources/smartsEvaluation/TEST_2.mol b/java/resources/smartsEvaluation/TEST_2.mol new file mode 100644 index 0000000..b4f0bb5 --- /dev/null +++ b/java/resources/smartsEvaluation/TEST_2.mol @@ -0,0 +1,36 @@ +TEST_2 + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 15 16 0 0 0 0 0 0 0 0999V2000 + 14.0242 -6.4270 0.0000 P 0 0 0 1 0 0 1 0 0 0 0 0 + 14.0242 -5.1384 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 + 12.7356 -6.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0242 -7.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3129 -6.4270 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 + 15.9572 -5.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9572 -7.5430 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 + 17.2458 -5.3110 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 + 15.3129 -8.6590 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 + 17.2458 -7.5430 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 + 17.8901 -6.4270 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 + 17.8901 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1788 -6.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1788 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8231 -5.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 15 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END -- cgit v1.2.3