BE96SF
-OEChem-04012113052D
44 46 0 1 0 0 0 0 0999 V2000
4.6660 -0.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 -1.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 -1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 0.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 0.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 1.7549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9061 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 0.2203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6660 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1301 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9962 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1301 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9962 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 2.6049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 2.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5124 2.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 -0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 2.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2675 2.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 2.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 1.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 0.8402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 0.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1426 1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 2.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -0.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7966 -0.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1301 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7272 2.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4490 -2.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 -2.9095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -2.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5331 0.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1301 2.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5331 2.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 6 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 6 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
M END
$$$$