B96MIJ
-OEChem-04022106392D
45 48 0 0 0 0 0 0 0999 V2000
5.0649 1.9067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.3888 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5765 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7105 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7105 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9724 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 1.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 0.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5765 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4426 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4426 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5765 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5765 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8445 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3888 1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7105 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6994 2.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8445 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7105 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8445 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3958 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7886 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1871 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2430 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4460 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2888 2.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8921 3.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1101 2.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8445 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2474 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4415 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8445 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4415 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 0.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 2.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 2.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 2.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 1.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
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5 10 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
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8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 40 1 0 0 0 0
9 24 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 25 2 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
M END
$$$$