@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3770
33 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     5.9327    -2.6038    -0.5383	Br	1	noname	-0.0507
2	C1     5.2877    -1.0989     0.3476	C.2	1	noname	-0.0248
3	C2     3.9657    -0.6638     0.1337	C.2	1	noname	-0.0321
4	C3     6.1216    -0.3888     1.2316	C.2	1	noname	-0.0568
5	C4     3.4657     0.4711     0.8077	C.2	1	noname	-0.0232
6	C5     5.6356     0.7511     1.8936	C.2	1	noname	-0.0547
7	N1     2.2076     0.9491     0.6228	N.3	1	noname	0.0098
8	C6     4.3156     1.1811     1.6767	C.2	1	noname	-0.0550
9	C7     1.0686     0.2152     0.5438	C.2	1	noname	0.0604
10	N2     1.0486    -1.1415     0.6528	N.2	1	noname	-0.2181
11	C8    -0.1503     0.8823     0.3559	C.2	1	noname	0.0344
12	C9    -0.0973    -1.8655     0.5789	C.2	1	noname	0.0464
13	S1    -0.3783     2.5942     0.1979	S.3	1	noname	-0.1913
14	C10    -1.3143     0.1193     0.2829	C.2	1	noname	0.0482
15	N3    -1.2803    -1.2304     0.3930	N.2	1	noname	-0.2306
16	C11    -2.0743     2.2753     0.0300	C.2	1	noname	0.0226
17	C12    -2.4303     0.9223     0.0930	C.2	1	noname	0.0251
18	C13    -3.0604     3.2573    -0.1588	C.2	1	noname	-0.0162
19	C14    -3.7723     0.5204    -0.0299	C.2	1	noname	-0.0171
20	C15    -4.4073     2.8663    -0.2827	C.2	1	noname	-0.0391
21	C16    -4.7632     1.5034    -0.2188	C.2	1	noname	-0.0202
22	N4    -6.0503     1.1405    -0.3387	N.3	1	noname	-0.1544
23	H1     3.3647    -1.1688    -0.5191	H	1	noname	0.0651
24	H2     7.0825    -0.6918     1.3957	H	1	noname	0.0634
25	H3     6.2425     1.2681     2.5297	H	1	noname	0.0623
26	H4     2.1086     1.9132     0.5888	H	1	noname	0.1357
27	H5     3.9735     2.0131     2.1597	H	1	noname	0.0639
28	H6    -0.0674    -2.8814     0.6630	H	1	noname	0.1062
29	H7    -2.8034     4.2433    -0.2058	H	1	noname	0.0638
30	H8    -4.0233    -0.4684     0.0161	H	1	noname	0.0646
31	H9    -5.1274     3.5773    -0.4207	H	1	noname	0.0639
32	H10    -6.2963     0.2035    -0.2917	H	1	noname	0.1242
33	H11    -6.7353     1.8135    -0.4717	H	1	noname	0.1242
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	3	23	1
6	4	6	2
7	4	24	1
8	5	7	1
9	5	8	2
10	6	8	1
11	6	25	1
12	7	9	1
13	7	26	1
14	8	27	1
15	9	10	2
16	9	11	1
17	10	12	1
18	11	13	1
19	11	14	2
20	12	15	2
21	12	28	1
22	13	16	1
23	14	17	1
24	14	15	1
25	16	18	1
26	16	17	2
27	17	19	1
28	18	20	2
29	18	29	1
30	19	21	2
31	19	30	1
32	20	21	1
33	20	31	1
34	21	22	1
35	22	32	1
36	22	33	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1