@<TRIPOS>MOLECULE
76959065
27 28 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1    -4.9619    -3.4480     0.6933	Br	1	noname	-0.0508
2	S1     1.3912     1.9954     0.0110	S.3	1	noname	-0.1860
3	O1     4.0908     0.2372     2.1172	O.3	1	noname	-0.2162
4	O2     5.3008     1.4302     0.6390	O.2	1	noname	-0.2525
5	N1     1.0860    -0.3360     0.0243	N.2	1	noname	-0.1987
6	C1     3.6040     0.0784    -0.2624	C.3	1	noname	0.0939
7	C2     2.1972     0.4320    -0.0967	C.2	1	noname	0.0814
8	C3    -0.1748     0.1770     0.1747	C.2	1	noname	0.0518
9	C4     4.1264     0.6663    -1.5748	C.3	1	noname	-0.0466
10	C5    -1.2788    -0.6591     0.2943	C.2	1	noname	-0.0263
11	C6    -0.3172     1.5669     0.2042	C.2	1	noname	0.0511
12	C7     4.3759     0.6172     0.8536	C.2	1	noname	0.1398
13	C8    -1.2779    -1.9043    -0.3234	C.2	1	noname	-0.0235
14	C9    -2.3838    -0.2499     1.0316	C.2	1	noname	-0.0235
15	C10    -2.3819    -2.7403    -0.2038	C.2	1	noname	-0.0264
16	C11    -3.4879    -1.0859     1.1512	C.2	1	noname	-0.0264
17	C12    -3.4869    -2.3311     0.5335	C.2	1	noname	-0.0122
18	H1     3.7057    -1.0066    -0.2844	H	1	noname	0.0481
19	H2     5.1767     0.4023    -1.6986	H	1	noname	0.0243
20	H3     3.5501     0.2641    -2.4080	H	1	noname	0.0243
21	H4     4.0246     1.7513    -1.5529	H	1	noname	0.0243
22	H5    -1.1463     2.1524     0.3054	H	1	noname	0.0763
23	H6    -0.4670    -2.2045    -0.8644	H	1	noname	0.0630
24	H7    -2.3846     0.6639     1.4849	H	1	noname	0.0630
25	H8    -2.3812    -3.6540    -0.6571	H	1	noname	0.0634
26	H9    -4.2987    -0.7856     1.6923	H	1	noname	0.0634
27	H10     4.2510     0.8535     2.8621	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	17	1
2	2	7	1
3	2	11	1
4	3	12	1
5	3	27	1
6	4	12	2
7	5	7	2
8	5	8	1
9	6	7	1
10	6	9	1
11	6	12	1
12	6	18	1
13	8	10	1
14	8	11	2
15	9	19	1
16	9	20	1
17	9	21	1
18	10	13	2
19	10	14	1
20	11	22	1
21	13	15	1
22	13	23	1
23	14	16	2
24	14	24	1
25	15	17	2
26	15	25	1
27	16	17	1
28	16	26	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1