@<TRIPOS>MOLECULE
58890996
39 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     3.7486     0.2387     1.7917	Br	1	noname	-0.0456
2	S1    -2.0080     6.1121    -3.3919	S	1	noname	-0.1273
3	O1     3.3396     2.0073    -3.1150	O.3	1	noname	-0.3946
4	O2    -2.5572     5.8008    -4.8512	O.2	1	noname	-0.2001
5	O3    -0.5403     6.7149    -3.4955	O.2	1	noname	-0.2001
6	N1     2.4231    -0.6901    -0.8522	N.3	1	noname	-0.0944
7	N2    -1.8702     1.1701    -0.2646	N.3	1	noname	0.0345
8	N3     0.2909     0.2414    -0.5461	N.2	1	noname	-0.2325
9	N4    -0.2151     1.4629     1.4071	N.2	1	noname	-0.2562
10	N5    -3.0492     7.2579    -2.6154	N.3	1	noname	-0.0110
11	C1     2.5954    -0.0442    -2.0937	C.3	1	noname	0.0331
12	C2     3.1661     1.3568    -1.8648	C.3	1	noname	0.0587
13	C3     3.5625    -0.8536    -2.9599	C.3	1	noname	-0.0471
14	C4     1.5761     0.0188    -0.0935	C.2	1	noname	0.0618
15	C5    -1.9017     2.3021    -0.9809	C.2	1	noname	0.0009
16	C6    -1.9672     4.6506    -2.4671	C.2	1	noname	-0.0025
17	C7    -0.6262     0.9626     0.1882	C.2	1	noname	0.0856
18	C8    -0.7428     3.0510    -1.1486	C.2	1	noname	-0.0293
19	C9    -3.0934     2.7275    -1.5563	C.2	1	noname	-0.0293
20	C10    -0.7755     4.2253    -1.8917	C.2	1	noname	0.0129
21	C11    -3.1262     3.9018    -2.2994	C.2	1	noname	0.0129
22	C12     2.0246     0.5266     1.1646	C.2	1	noname	-0.0006
23	C13     1.0593     1.2691     1.9063	C.2	1	noname	0.0323
24	H1     1.6329     0.0338    -2.5993	H	1	noname	0.0489
25	H2     3.2797    -0.7594    -0.4022	H	1	noname	0.1300
26	H3     2.4772     1.9335    -1.2476	H	1	noname	0.0579
27	H4     4.1286     1.2789    -1.3591	H	1	noname	0.0579
28	H5     3.6956    -0.3543    -3.9196	H	1	noname	0.0247
29	H6     3.1559    -1.8517    -3.1230	H	1	noname	0.0247
30	H7     4.5250    -0.9315    -2.4543	H	1	noname	0.0247
31	H8     0.1317     2.7389    -0.7264	H	1	noname	0.0639
32	H9    -3.9439     2.1780    -1.4333	H	1	noname	0.0639
33	H10    -2.1388     0.4253    -0.8249	H	1	noname	0.1373
34	H11     0.0749     4.7748    -2.0147	H	1	noname	0.0639
35	H12    -4.0006     4.2139    -2.7216	H	1	noname	0.0639
36	H13     1.3115     1.6609     2.8137	H	1	noname	0.0853
37	H14     3.7052     2.9047    -2.9684	H	1	noname	0.2100
38	H15    -4.0240     7.0037    -2.7876	H	1	noname	0.1404
39	H16    -2.8690     7.2548    -1.6094	H	1	noname	0.1404
@<TRIPOS>BOND
1	1	22	1
2	2	4	2
3	2	5	2
4	2	10	1
5	2	16	1
6	3	12	1
7	3	37	1
8	11	6	1
9	6	14	1
10	6	25	1
11	7	15	1
12	7	17	1
13	7	33	1
14	8	14	2
15	8	17	1
16	9	17	2
17	9	23	1
18	10	38	1
19	10	39	1
20	11	12	1
21	11	13	1
22	11	24	1
23	12	26	1
24	12	27	1
25	13	28	1
26	13	29	1
27	13	30	1
28	14	22	1
29	15	18	2
30	15	19	1
31	16	20	2
32	16	21	1
33	18	20	1
34	18	31	1
35	19	21	2
36	19	32	1
37	20	34	1
38	21	35	1
39	22	23	2
40	23	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1