@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3780
33 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     5.9327    -2.4241    -0.4486	Br	1	noname	-0.0507
2	C1     5.2637    -0.8132     0.2003	C.2	1	noname	-0.0248
3	C2     3.9128    -0.4731    -0.0075	C.2	1	noname	-0.0320
4	C3     6.1066     0.0718     0.8974	C.2	1	noname	-0.0567
5	C4     3.3947     0.7438     0.4885	C.2	1	noname	-0.0232
6	C5     5.6026     1.2917     1.3774	C.2	1	noname	-0.0547
7	N1     2.1088     1.1338     0.2955	N.3	1	noname	0.0124
8	C6     4.2536     1.6278     1.1685	C.2	1	noname	-0.0549
9	C7     1.0038     0.3559     0.4226	C.2	1	noname	0.0747
10	N2     1.0557    -0.9539     0.7866	N.2	1	noname	-0.2318
11	C8    -0.2531     0.9269     0.1816	C.2	1	noname	0.0148
12	C9    -0.0552    -1.7218     0.9167	C.2	1	noname	0.0473
13	S1    -0.5731     2.5669    -0.2842	S.3	1	noname	-0.1843
14	C10    -1.3811     0.1190     0.3177	C.2	1	noname	0.0503
15	N3    -1.2762    -1.1818     0.6787	N.2	1	noname	-0.2310
16	C11    -2.2591     2.1550    -0.3022	C.2	1	noname	0.0425
17	C12    -2.5421     0.8260     0.0367	C.2	1	noname	0.0254
18	C13    -3.3021     3.0420    -0.6241	C.2	1	noname	0.0121
19	C14    -3.8661     0.3521     0.0608	C.2	1	noname	-0.0384
20	N4    -3.0321     4.3160    -0.9481	N.3	1	noname	-0.1453
21	C15    -4.6311     2.5751    -0.6041	C.2	1	noname	-0.0376
22	C16    -4.9111     1.2371    -0.2631	C.2	1	noname	-0.0483
23	H1     3.3027    -1.1071    -0.5244	H	1	noname	0.0651
24	H2     7.0885    -0.1621     1.0544	H	1	noname	0.0634
25	H3     6.2165     1.9358     1.8764	H	1	noname	0.0623
26	H4     1.9617     2.0698     0.0886	H	1	noname	0.1357
27	H5     3.8986     2.5178     1.5196	H	1	noname	0.0639
28	H6     0.0277    -2.7007     1.1907	H	1	noname	0.1062
29	H7    -4.0691    -0.6177     0.3078	H	1	noname	0.0630
30	H8    -3.7542     4.9240    -1.1740	H	1	noname	0.1243
31	H9    -2.1152     4.6310    -0.9550	H	1	noname	0.1243
32	H10    -5.3981     3.2071    -0.8380	H	1	noname	0.0639
33	H11    -5.8771     0.9082    -0.2510	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	23	1
6	4	6	2
7	4	24	1
8	5	7	1
9	5	8	2
10	6	8	1
11	6	25	1
12	7	9	1
13	7	26	1
14	8	27	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	28	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	29	1
32	20	30	1
33	20	31	1
34	21	22	1
35	21	32	1
36	22	33	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1