B17NIS
-OEChem-04012116272D
52 56 0 1 0 0 0 0 0999 V2000
2.8660 4.9907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4290 -3.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2619 -0.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3368 -2.9393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6783 0.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -0.5093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6783 -0.8140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7619 -0.8753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2619 -1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7619 -0.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7619 -2.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7619 -2.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2619 -1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2337 -1.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2227 -4.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2619 -0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9670 -4.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 3.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1419 -0.8753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 -1.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7869 -2.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3445 -0.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6542 -0.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1793 -2.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8695 -3.2179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5719 0.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6952 -1.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6475 -4.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8951 -4.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5530 -5.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4285 -5.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3811 -4.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 0.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -0.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 2.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 3.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 1.4538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 1.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 2.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 3.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
8 3 1 1 0 0 0
3 16 1 0 0 0 0
3 37 1 0 0 0 0
4 14 2 0 0 0 0
5 16 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
M END
$$$$