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/test.mol | 66 +++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 66 insertions(+) create mode 100644 java/resources/test.mol (limited to 'java/resources/test.mol') diff --git a/java/resources/test.mol b/java/resources/test.mol new file mode 100644 index 0000000..7b8096e --- /dev/null +++ b/java/resources/test.mol @@ -0,0 +1,66 @@ +title for test molecule 1 + TestMolecule 1 + + 26 27 0 0 0 0 0 0 0 0 1 V2000 + 10.8454 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6570 -4.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8454 -6.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0538 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6570 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6570 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6570 -9.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8475 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8454 -9.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2803 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0649 -7.6730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4507 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8454 -11.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0538 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8454 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8475 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8766 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0158 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2221 -9.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0158 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7061 -7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8766 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4105 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5178 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7061 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5178 -5.9626 0.0000 C 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 6 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 3 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 4 2 0 0 0 0 + 9 7 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 5 2 0 0 0 0 + 13 9 2 0 0 0 0 + 14 6 2 0 0 0 0 + 15 5 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 11 1 0 0 0 0 + 18 9 1 0 0 0 0 + 19 18 1 0 0 0 0 + 20 15 1 0 0 0 0 + 21 17 1 0 0 0 0 + 22 17 2 0 0 0 0 + 23 19 1 0 0 0 0 + 24 21 2 0 0 0 0 + 25 22 1 0 0 0 0 + 26 25 2 0 0 0 0 + 10 8 1 0 0 0 0 + 26 24 1 0 0 0 0 +M ISO 1 1 13 +M END +> (1111) +1111 + +> (1111) +123 + +$$$$ \ No newline at end of file -- cgit v1.2.3