From 896c93b360c1f0b9782aa5098bc02517446da984 Mon Sep 17 00:00:00 2001 From: Sul Date: Wed, 6 Apr 2022 14:27:19 -0400 Subject: [PATCH] Create four_hydrosulfonylmorpholine.mol2 --- .../four_hydrosulfonylmorpholine.mol2 | 42 +++++++++++++++++++ 1 file changed, 42 insertions(+) create mode 100644 example_data/suls_list/four_hydrosulfonylmorpholine.mol2 diff --git a/example_data/suls_list/four_hydrosulfonylmorpholine.mol2 b/example_data/suls_list/four_hydrosulfonylmorpholine.mol2 new file mode 100644 index 00000000..e8964458 --- /dev/null +++ b/example_data/suls_list/four_hydrosulfonylmorpholine.mol2 @@ -0,0 +1,42 @@ +@MOLECULE +***** + 17 17 0 0 0 +SMALL +GASTEIGER + +@ATOM + 1 S 0.9360 -0.1207 0.2273 S.3 1 LIG1 0.1692 + 2 O 0.6617 -1.2926 1.1337 O.2 1 LIG1 -0.1338 + 3 O 0.6552 1.2462 0.7955 O.2 1 LIG1 -0.1338 + 4 N 2.5930 -0.1685 -0.1647 N.3 1 LIG1 -0.1554 + 5 C 3.1782 -1.4698 -0.6130 C.3 1 LIG1 0.0453 + 6 C 3.0110 -1.6293 -2.1306 C.3 1 LIG1 0.0621 + 7 O 3.5970 -0.5279 -2.8434 O.3 1 LIG1 -0.3771 + 8 C 3.0034 0.7196 -2.4487 C.3 1 LIG1 0.0621 + 9 C 3.1701 0.9705 -0.9434 C.3 1 LIG1 0.0453 + 10 H 2.7344 -2.3184 -0.0834 H 1 LIG1 0.0467 + 11 H 4.2461 -1.4522 -0.3626 H 1 LIG1 0.0467 + 12 H 1.9543 -1.7100 -2.4108 H 1 LIG1 0.0573 + 13 H 3.5144 -2.5422 -2.4641 H 1 LIG1 0.0573 + 14 H 1.9465 0.7162 -2.7394 H 1 LIG1 0.0573 + 15 H 3.5013 1.5141 -3.0134 H 1 LIG1 0.0573 + 16 H 2.7201 1.9265 -0.6583 H 1 LIG1 0.0467 + 17 H 4.2379 1.0273 -0.6981 H 1 LIG1 0.0467 +@BOND + 1 1 2 2 + 2 1 3 2 + 3 1 4 1 + 4 4 5 1 + 5 5 6 1 + 6 6 7 1 + 7 7 8 1 + 8 8 9 1 + 9 4 9 1 + 10 5 10 1 + 11 5 11 1 + 12 6 12 1 + 13 6 13 1 + 14 8 14 1 + 15 8 15 1 + 16 9 16 1 + 17 9 17 1