@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3685
34 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     5.8061     5.3654    -0.8782	Br	1	noname	-0.0507
2	C1     4.4031     5.1585     0.3288	C.2	1	noname	-0.0248
3	C2     3.3460     4.2745     0.0398	C.2	1	noname	-0.0318
4	C3     4.3930     5.8906     1.5308	C.2	1	noname	-0.0565
5	C4     2.2830     4.1046     0.9538	C.2	1	noname	-0.0231
6	C5     3.3289     5.7396     2.4359	C.2	1	noname	-0.0547
7	N1     1.2260     3.2856     0.7208	N.3	1	noname	0.0160
8	C6     2.2779     4.8546     2.1449	C.2	1	noname	-0.0547
9	C7     1.2659     2.0326     0.1969	C.2	1	noname	0.0893
10	N2     2.4309     1.4307    -0.1640	N.2	1	noname	-0.2088
11	C8     0.0578     1.3307     0.0399	C.2	1	noname	0.0558
12	C9     2.4738     0.1787    -0.6789	C.2	1	noname	0.0627
13	N3    -1.1421     1.8587     0.3849	N.2	1	noname	-0.2023
14	C10     0.1288     0.0287    -0.4979	C.2	1	noname	0.0313
15	N4     1.3218    -0.5121    -0.8429	N.2	1	noname	-0.2296
16	C11    -2.3032     1.1717     0.2310	C.2	1	noname	0.0959
17	C12    -1.0781    -0.6651    -0.6529	C.2	1	noname	0.0557
18	N5    -2.2462    -0.0821    -0.2869	N.2	1	noname	-0.2166
19	N6    -3.4942     1.7278     0.5910	N.3	1	noname	-0.0635
20	C13    -4.7063     0.9908     0.4301	C.3	1	noname	-0.0059
21	C14    -3.5322     3.0488     1.1321	C.3	1	noname	-0.0059
22	H1     3.3450     3.7556    -0.8391	H	1	noname	0.0651
23	H2     5.1520     6.5366     1.7529	H	1	noname	0.0634
24	H3     3.3199     6.2756     3.3049	H	1	noname	0.0623
25	H4     0.3539     3.6076     0.9989	H	1	noname	0.1358
26	H5     1.5079     4.7547     2.8089	H	1	noname	0.0639
27	H6     3.3668    -0.2391    -0.9399	H	1	noname	0.1062
28	H7    -1.0812    -1.6101    -1.0379	H	1	noname	0.0864
29	H8    -5.5693     1.5679     0.7641	H	1	noname	0.0399
30	H9    -4.8473     0.7378    -0.6218	H	1	noname	0.0399
31	H10    -4.6593     0.0718     1.0151	H	1	noname	0.0399
32	H11    -4.5523     3.3509     1.3721	H	1	noname	0.0399
33	H12    -2.9373     3.0899     2.0461	H	1	noname	0.0399
34	H13    -3.1243     3.7559     0.4081	H	1	noname	0.0399
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	3	22	1
6	4	6	2
7	4	23	1
8	5	7	1
9	5	8	2
10	6	8	1
11	6	24	1
12	7	9	1
13	7	25	1
14	8	26	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	27	1
22	13	16	1
23	14	17	2
24	14	15	1
25	16	18	2
26	16	19	1
27	17	18	1
28	17	28	1
29	19	20	1
30	19	21	1
31	20	29	1
32	20	30	1
33	20	31	1
34	21	32	1
35	21	33	1
36	21	34	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1