BRG31Y
-OEChem-04012112502D
43 45 0 1 0 0 0 0 0999 V2000
3.8968 -3.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.5100 0.2733 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0
2.2212 4.0784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 3.8572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.6816 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8968 -3.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8968 -3.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7180 -0.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 2.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4000 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8648 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5590 0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3511 1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8158 -0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2532 0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4981 1.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2998 -0.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 -0.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2998 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2711 2.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 -0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8118 1.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9448 -0.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 -4.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -4.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -4.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6680 0.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7139 1.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8383 1.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 15 1 0 0 0 0
1 27 1 0 0 0 0
2 8 2 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 25 1 0 0 0 0
21 34 1 0 0 0 0
22 26 2 0 0 0 0
22 35 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
M END
$$$$