B97YCU
-OEChem-04012120372D
42 43 0 1 0 0 0 0 0999 V2000
5.1350 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5369 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8796 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8796 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6720 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6720 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2700 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2700 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 36 1 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
9 4 1 1 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 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 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 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 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
M END
$$$$