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/actinides.mol | 53 +++++++++++++++++++++++++++ 1 file changed, 53 insertions(+) create mode 100644 java/resources/smartsEvaluation/actinides.mol (limited to 'java/resources/smartsEvaluation/actinides.mol') diff --git a/java/resources/smartsEvaluation/actinides.mol b/java/resources/smartsEvaluation/actinides.mol new file mode 100644 index 0000000..a92d50f --- /dev/null +++ b/java/resources/smartsEvaluation/actinides.mol @@ -0,0 +1,53 @@ +actinides + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 21 26 0 0 0 0 0 0 0 0 2 V2000 + 17.7518 -1.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8648 -3.2578 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9341 -3.4481 0.0000 Ac 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9341 -4.5662 0.0000 Am 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1165 -5.6922 0.0000 Md 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8056 -5.6922 0.0000 No 0 5 0 0 0 0 0 0 0 0 0 0 + 12.8056 -4.5662 0.0000 Cm 0 5 0 0 0 0 0 0 0 0 0 0 + 12.9959 -3.4481 0.0000 Th 0 5 0 0 0 0 0 0 0 0 0 0 + 14.6770 -3.4481 0.0000 Pa 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8673 -4.5662 0.0000 Bk 0 5 0 0 0 0 0 0 0 0 0 0 + 14.8673 -5.5099 0.0000 Lr 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3660 -3.4481 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0 + 16.1757 -4.3838 0.0000 Cf 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0472 -4.3838 0.0000 Es 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5459 -3.0675 0.0000 Pu 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7363 -4.3838 0.0000 Fm 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5532 -2.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7043 -1.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9759 -5.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8673 -1.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3854 -7.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 8 7 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 7 10 1 0 0 0 0 + 6 11 1 0 0 0 0 + 10 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 9 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 3 1 0 0 0 0 + 18 15 1 0 0 0 0 + 19 16 1 0 0 0 0 + 20 9 1 0 0 0 0 + 21 11 1 0 0 0 0 +M CHG 4 6 -1 7 -1 8 -1 10 -1 +M END -- cgit v1.2.3