@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3771
33 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     5.6896    -0.3549     3.9981	Br	1	noname	-0.0507
2	C1     5.1755     0.3211     2.3411	C.2	1	noname	-0.0248
3	C2     3.8134     0.5312     2.0531	C.2	1	noname	-0.0320
4	C3     6.1485     0.6291     1.3721	C.2	1	noname	-0.0567
5	C4     3.4144     1.0372     0.7972	C.2	1	noname	-0.0232
6	C5     5.7605     1.1492     0.1261	C.2	1	noname	-0.0547
7	N1     2.1193     1.2873     0.4702	N.3	1	noname	0.0143
8	C6     4.3994     1.3563    -0.1567	C.2	1	noname	-0.0549
9	C7     1.0442     0.5133     0.7633	C.2	1	noname	0.0918
10	N2     1.1322    -0.6606     1.4453	N.2	1	noname	-0.2105
11	C8    -0.2218     0.9344     0.3313	C.2	1	noname	0.0367
12	C9     0.0481    -1.4285     1.7254	C.2	1	noname	0.0687
13	S1    -0.5819     2.3815    -0.5546	S.3	1	noname	-0.1711
14	C10    -1.3219     0.1304     0.6294	C.2	1	noname	0.0705
15	N3    -1.1809    -1.0285     1.3154	N.2	1	noname	-0.2114
16	C11    -2.2470     1.8935    -0.5216	C.2	1	noname	0.0588
17	C12    -2.4940     0.6845     0.1364	C.2	1	noname	0.0439
18	C13    -3.3050     2.6166    -1.0935	C.2	1	noname	0.0554
19	C14    -3.7991     0.1745     0.2354	C.2	1	noname	-0.0031
20	C15    -4.6321     2.1297    -1.0095	C.2	1	noname	0.0425
21	C16    -4.8582     0.9016    -0.3384	C.2	1	noname	0.0235
22	N4    -5.6702     2.8277    -1.5644	N.2	1	noname	-0.0142
23	O1    -6.8053     2.4328    -1.5044	O.2	1	noname	-0.1446
24	O2    -5.4993     3.8728    -2.1394	O.3	1	noname	-0.1446
25	H1     3.1084     0.3232     2.7612	H	1	noname	0.0651
26	H2     7.1405     0.4822     1.5672	H	1	noname	0.0634
27	H3     6.4675     1.3783    -0.5737	H	1	noname	0.0623
28	H4     1.9522     2.0774    -0.0667	H	1	noname	0.1357
29	H5     4.1283     1.7384    -1.0637	H	1	noname	0.0639
30	H6     0.1581    -2.3015     2.2415	H	1	noname	0.1062
31	H7    -3.1091     3.4977    -1.5715	H	1	noname	0.0662
32	H8    -3.9791    -0.7084     0.7155	H	1	noname	0.0630
33	H9    -5.8072     0.5316    -0.2664	H	1	noname	0.0647
@<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	2
29	18	31	1
30	19	21	2
31	19	32	1
32	20	22	1
33	20	21	1
34	21	33	1
35	22	23	2
36	22	24	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1