@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3776
36 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     6.0235    -2.4244    -0.8077	Br	1	noname	-0.0507
2	C1     5.3345    -1.0244     0.2083	C.2	1	noname	-0.0248
3	C2     4.0185    -0.5734    -0.0106	C.2	1	noname	-0.0321
4	C3     6.1274    -0.4104     1.1953	C.2	1	noname	-0.0568
5	C4     3.4854     0.4826     0.7594	C.2	1	noname	-0.0232
6	C5     5.6094     0.6525     1.9533	C.2	1	noname	-0.0547
7	N1     2.2304     0.9706     0.5765	N.3	1	noname	0.0098
8	C6     4.2954     1.0996     1.7314	C.2	1	noname	-0.0550
9	C7     1.1014     0.2367     0.4085	C.2	1	noname	0.0607
10	N2     1.0953    -1.1241     0.4066	N.2	1	noname	-0.2180
11	C8    -0.1195     0.9057     0.2456	C.2	1	noname	0.0345
12	C9    -0.0406    -1.8501     0.2487	C.2	1	noname	0.0468
13	S1    -0.3646     2.6227     0.2186	S.3	1	noname	-0.1913
14	C10    -1.2745     0.1398     0.0876	C.2	1	noname	0.0486
15	N3    -1.2276    -1.2140     0.0897	N.2	1	noname	-0.2305
16	C11    -2.0536     2.3008    -0.0072	C.2	1	noname	0.0230
17	C12    -2.3945     0.9448    -0.0582	C.2	1	noname	0.0254
18	C13    -3.0476     3.2838    -0.1332	C.2	1	noname	-0.0159
19	C14    -3.7305     0.5409    -0.2332	C.2	1	noname	-0.0161
20	C15    -4.3876     2.8888    -0.3091	C.2	1	noname	-0.0381
21	C16    -4.7406     1.5229    -0.3581	C.2	1	noname	-0.0190
22	N4    -6.0506     1.2150    -0.5240	N.3	1	noname	-0.1463
23	C17    -6.5686    -0.1059    -0.5820	C.3	1	noname	-0.0115
24	H1     3.4455    -1.0093    -0.7345	H	1	noname	0.0651
25	H2     7.0833    -0.7274     1.3643	H	1	noname	0.0634
26	H3     6.1863     1.0995     2.6654	H	1	noname	0.0623
27	H4     2.1254     1.9337     0.6175	H	1	noname	0.1357
28	H5     3.9293     1.8747     2.2865	H	1	noname	0.0639
29	H6    -0.0016    -2.8700     0.2517	H	1	noname	0.1062
30	H7    -2.8016     4.2728    -0.0971	H	1	noname	0.0638
31	H8    -3.9626    -0.4519    -0.2661	H	1	noname	0.0646
32	H9    -5.1106     3.6049    -0.3991	H	1	noname	0.0639
33	H10    -6.6806     1.9480    -0.6060	H	1	noname	0.1277
34	H11    -7.6486    -0.0578    -0.7159	H	1	noname	0.0395
35	H12    -6.1317    -0.6458    -1.4239	H	1	noname	0.0395
36	H13    -6.3497    -0.6378     0.3450	H	1	noname	0.0395
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	3	24	1
6	4	6	2
7	4	25	1
8	5	7	1
9	5	8	2
10	6	8	1
11	6	26	1
12	7	9	1
13	7	27	1
14	8	28	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	29	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	30	1
30	19	21	2
31	19	31	1
32	20	21	1
33	20	32	1
34	21	22	1
35	22	23	1
36	22	33	1
37	23	34	1
38	23	35	1
39	23	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1