B45JIR
-OEChem-04012118202D
44 45 0 1 0 0 0 0 0999 V2000
7.2641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 0.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3981 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 0.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4619 -0.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 -0.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
7 2 1 1 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 1 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
M END
$$$$