B97WYA
-OEChem-04012116232D
47 49 0 1 0 0 0 0 0999 V2000
9.0058 2.1385 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9904 -1.8614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4583 -0.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 -0.3514 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
11.5942 -0.3715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3981 0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2622 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1301 -0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9942 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1340 0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8622 -0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0019 1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8660 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7263 -0.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0089 0.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6071 1.2739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0874 -1.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 -1.3443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0874 1.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8618 -1.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6589 -1.3313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -1.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 1.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5982 0.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4041 0.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4522 -2.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7239 -1.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -1.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -1.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 2.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 2.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9964 -0.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
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26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
M END
$$$$