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 --- .../smartsEvaluation/2-phenylnaphtho-oxazole.mol | 46 ++++++++++++++++++++++ 1 file changed, 46 insertions(+) create mode 100644 java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol (limited to 'java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol') diff --git a/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol b/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol new file mode 100644 index 0000000..0aca844 --- /dev/null +++ b/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol @@ -0,0 +1,46 @@ +2-phenylnaphtho[1,2-d][1,3]oxazole + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 19 22 0 0 0 0 0 0 0 0 1 V2000 + 27.8297 -11.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8297 -12.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.6372 -13.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.4448 -12.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.4448 -11.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.6372 -10.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2523 -13.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9943 -12.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0730 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7615 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0730 -16.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6960 -16.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0075 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.6306 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9421 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.6306 -12.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0075 -12.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6960 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1083 -14.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 18 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 +M END -- cgit v1.2.3