@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3779
33 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     5.6896    -0.7099     3.8202	Br	1	noname	-0.0507
2	C1     5.1715    -0.0169     2.1723	C.2	1	noname	-0.0248
3	C2     3.8215     0.3011     1.9303	C.2	1	noname	-0.0320
4	C3     6.1295     0.1971     1.1633	C.2	1	noname	-0.0567
5	C4     3.4184     0.8221     0.6814	C.2	1	noname	-0.0232
6	C5     5.7394     0.7301    -0.0755	C.2	1	noname	-0.0547
7	N1     2.1364     1.1732     0.4025	N.3	1	noname	0.0129
8	C6     4.3903     1.0462    -0.3124	C.2	1	noname	-0.0549
9	C7     1.0203     0.4712     0.7215	C.2	1	noname	0.0833
10	N2     1.0513    -0.7216     1.3756	N.2	1	noname	-0.2000
11	C8    -0.2276     0.9883     0.3476	C.2	1	noname	0.0484
12	C9    -0.0737    -1.4186     1.6807	C.2	1	noname	0.0775
13	S1    -0.5267     2.4743    -0.4902	S.3	1	noname	-0.1682
14	C10    -1.3697     0.2573     0.6676	C.2	1	noname	0.0804
15	N3    -1.2857    -0.9235     1.3237	N.2	1	noname	-0.2214
16	C11    -2.2247     2.1144    -0.4142	C.2	1	noname	0.0895
17	C12    -2.5177     0.9034     0.2297	C.2	1	noname	0.0464
18	C13    -3.2567     2.9304    -0.9361	C.2	1	noname	0.0688
19	C14    -3.8427     0.4624     0.3748	C.2	1	noname	-0.0092
20	N4    -2.9968     4.1165    -1.5671	N.2	1	noname	-0.0060
21	C15    -4.5898     2.4745    -0.7830	C.2	1	noname	0.0230
22	C16    -4.8818     1.2585    -0.1371	C.2	1	noname	-0.0290
23	O1    -3.8769     4.8076    -2.0070	O.2	1	noname	-0.1429
24	O2    -1.8779     4.5335    -1.7180	O.3	1	noname	-0.1429
25	H1     3.1274     0.1601     2.6664	H	1	noname	0.0651
26	H2     7.1124    -0.0278     1.3254	H	1	noname	0.0634
27	H3     6.4354     0.8902    -0.8034	H	1	noname	0.0623
28	H4     2.0093     1.9842    -0.1144	H	1	noname	0.1357
29	H5     4.1183     1.4372    -1.2154	H	1	noname	0.0639
30	H6    -0.0077    -2.3085     2.1737	H	1	noname	0.1062
31	H7    -4.0528    -0.4204     0.8428	H	1	noname	0.0630
32	H8    -5.3608     3.0345    -1.1480	H	1	noname	0.0647
33	H9    -5.8508     0.9535    -0.0410	H	1	noname	0.0623
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	3	25	1
6	4	6	2
7	4	26	1
8	5	7	1
9	5	8	2
10	6	8	1
11	6	27	1
12	7	9	1
13	7	28	1
14	8	29	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	30	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	1
29	18	21	2
30	19	22	2
31	19	31	1
32	20	23	2
33	20	24	1
34	21	22	1
35	21	32	1
36	22	33	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1