@<TRIPOS>MOLECULE
DB04563
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     6.4998     2.0044    -1.4848	Br	1	noname	-0.0479
2	C1     5.0681     2.5354    -0.4280	C.2	1	noname	0.0088
3	C2     3.8475     1.8783    -0.5302	C.2	1	noname	0.0353
4	C3     5.2171     3.5899     0.4652	C.2	1	noname	-0.0254
5	O1     3.7028     0.8542    -1.3978	O.3	1	noname	-0.2754
6	C4     2.7759     2.2758     0.2608	C.2	1	noname	0.0012
7	C5     4.1455     3.9874     1.2563	C.2	1	noname	-0.0546
8	C6     1.5553     1.6187     0.1586	C.2	1	noname	-0.0852
9	C7     2.9249     3.3303     1.1540	C.2	1	noname	-0.0321
10	C8     4.3020     5.0950     2.1945	C.3	1	noname	0.0106
11	N1     1.4069     0.3177    -0.1763	N.3	1	noname	-0.0561
12	C9     0.3094     2.2118     0.3879	C.2	1	noname	-0.0174
13	C10     3.9600     6.3486     1.5289	C.2	1	noname	-0.0688
14	C11     0.0937     0.0327    -0.1654	C.2	1	noname	-0.0789
15	C12    -0.6173     1.2056     0.1438	C.2	1	noname	-0.0234
16	O2     3.0273     7.0554     1.9683	O.2	1	noname	-0.4801
17	O3     4.6510     6.7445     0.4388	O.3	1	noname	-0.4801
18	C13    -0.5691    -1.2089    -0.4285	C.2	1	noname	-0.0352
19	C14    -2.0484     1.2510     0.1458	C.2	1	noname	-0.0166
20	C15    -1.9947    -1.1908    -0.3656	C.2	1	noname	-0.0268
21	C16    -2.7181     0.0168    -0.1041	C.2	1	noname	-0.0186
22	C17    -4.0777    -0.0138    -0.0936	C.2	1	noname	-0.0759
23	N2    -4.6925    -1.1087    -0.3150	N.2	1	noname	-0.2745
24	N3    -4.7557     1.0816     0.1439	N.3	1	noname	-0.1373
25	H1     6.1743     4.1052     0.5454	H	1	noname	0.0638
26	H2     3.5872     0.0355    -0.9100	H	1	noname	0.2182
27	H3     2.0845     3.6420     1.7743	H	1	noname	0.0633
28	H4     3.5644     4.9460     2.9831	H	1	noname	0.0301
29	H5     5.3619     5.1496     2.4429	H	1	noname	0.0301
30	H6     2.1496    -0.3302    -0.3968	H	1	noname	0.1528
31	H7     0.1045     3.2384     0.6918	H	1	noname	0.0649
32	H8    -0.0179    -2.1192    -0.6641	H	1	noname	0.0642
33	H9    -2.5979     2.1746     0.3275	H	1	noname	0.0637
34	H10    -2.5431    -2.1199    -0.5208	H	1	noname	0.0630
35	H11    -4.9358    -1.5419     0.5643	H	1	noname	0.1888
36	H12    -4.2734     1.9642     0.2355	H	1	noname	0.1257
37	H13    -5.7609     1.0436     0.2355	H	1	noname	0.1257
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	3	6	1
6	4	7	2
7	6	8	1
8	6	9	2
9	7	10	1
10	7	9	1
11	8	11	1
12	8	12	2
13	10	13	1
14	11	14	1
15	12	15	1
16	13	16	2
17	13	17	1
18	14	18	1
19	14	15	2
20	15	19	1
21	18	20	2
22	19	21	2
23	20	21	1
24	21	22	1
25	22	23	2
26	22	24	1
27	4	25	1
28	5	26	1
29	9	27	1
30	10	28	1
31	10	29	1
32	11	30	1
33	12	31	1
34	18	32	1
35	19	33	1
36	20	34	1
37	23	35	1
38	24	36	1
39	24	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1