B91IMY
-OEChem-04022107092D
41 43 0 1 0 0 0 0 0999 V2000
4.4487 -1.1975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 -2.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9487 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7565 2.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3037 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5766 -2.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 -0.6975 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
7.9930 -3.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 0.2970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5000 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2213 0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0134 1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 -2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 -2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -3.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9930 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5766 -2.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5486 3.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0570 0.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 1.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 0.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1675 -1.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 -1.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 0.0033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 -0.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5498 0.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 1.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 2.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -0.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 -3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -3.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1856 -3.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1551 3.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4197 4.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 3.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 1 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
M END
$$$$