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/di_halogen_ethyl.mol | 42 ++++++++++++++++++++++ 1 file changed, 42 insertions(+) create mode 100644 java/resources/smartsEvaluation/di_halogen_ethyl.mol (limited to 'java/resources/smartsEvaluation/di_halogen_ethyl.mol') diff --git a/java/resources/smartsEvaluation/di_halogen_ethyl.mol b/java/resources/smartsEvaluation/di_halogen_ethyl.mol new file mode 100644 index 0000000..3bee9c2 --- /dev/null +++ b/java/resources/smartsEvaluation/di_halogen_ethyl.mol @@ -0,0 +1,42 @@ +di_halogen_ethyl + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 19 18 0 0 0 0 0 0 0 0 1 V2000 + 6.2827 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3727 -9.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2720 -7.7773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0813 -11.9700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4860 -5.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1607 -4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5867 -15.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3727 -14.9593 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0600 -3.2933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4647 -6.8780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5867 -17.0493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7667 -10.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4753 -17.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4647 -15.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9593 -16.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8587 -15.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.1627 -13.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7580 -16.7580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3533 -14.9593 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 + 4 2 1 0 0 0 0 + 5 1 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 1 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 6 1 0 0 0 0 + 10 6 1 0 0 0 0 + 11 7 1 0 0 0 0 + 12 2 1 0 0 0 0 + 13 7 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 1 0 0 0 0 + 19 16 1 0 0 0 0 +M END -- cgit v1.2.3