@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3736
25 27 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     3.3504     3.4411     3.0785	Br	1	noname	-0.0507
2	C1     2.1634     3.7122     1.6706	C.2	1	noname	-0.0249
3	C2     0.9414     3.0142     1.6316	C.2	1	noname	-0.0323
4	C3     2.4824     4.6192     0.6436	C.2	1	noname	-0.0570
5	C4     0.0384     3.2093     0.5637	C.2	1	noname	-0.0232
6	C5     1.5803     4.8302    -0.4132	C.2	1	noname	-0.0547
7	N1    -1.1646     2.5823     0.4897	N.3	1	noname	0.0070
8	C6     0.3623     4.1323    -0.4491	C.2	1	noname	-0.0552
9	C7    -1.4036     1.2654     0.7288	C.2	1	noname	0.0552
10	N2    -0.4147     0.3955     1.0708	N.2	1	noname	-0.2201
11	C8    -2.7087     0.7575     0.6098	C.2	1	noname	0.0289
12	C9    -0.6427    -0.9224     1.3039	C.2	1	noname	0.0575
13	C10    -2.9257    -0.5974     0.8529	C.2	1	noname	0.0914
14	C11    -3.8837     1.4175     0.2769	C.2	1	noname	0.0054
15	N3    -1.9008    -1.4133     1.1940	N.2	1	noname	-0.2126
16	S1    -4.5757    -1.0954     0.6780	S.3	1	noname	-0.1729
17	C12    -4.9677     0.5466     0.2749	C.2	1	noname	0.0238
18	H1     0.7014     2.3653     2.3827	H	1	noname	0.0651
19	H2     3.3653     5.1323     0.6597	H	1	noname	0.0634
20	H3     1.8112     5.4923    -1.1552	H	1	noname	0.0623
21	H4    -1.9176     3.1174     0.1948	H	1	noname	0.1357
22	H5    -0.2866     4.2944    -1.2201	H	1	noname	0.0639
23	H6     0.1281    -1.5393     1.5599	H	1	noname	0.1062
24	H7    -3.9498     2.4125     0.0619	H	1	noname	0.0639
25	H8    -5.9178     0.8476     0.0550	H	1	noname	0.0740
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	3	18	1
6	4	6	2
7	4	19	1
8	5	7	1
9	5	8	2
10	6	8	1
11	6	20	1
12	7	9	1
13	7	21	1
14	8	22	1
15	9	10	2
16	9	11	1
17	10	12	1
18	11	13	2
19	11	14	1
20	12	15	2
21	12	23	1
22	13	16	1
23	13	15	1
24	14	17	2
25	14	24	1
26	16	17	1
27	17	25	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1