@<TRIPOS>MOLECULE
71587940
28 28 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     2.9258    -0.1438    -1.2363	Br	1	noname	-0.0793
2	S1     3.6074     4.5906    -4.6138	S.3	1	noname	-0.1989
3	O1     2.1978     1.8421    -4.1092	O.3	1	noname	-0.2039
4	O2     4.9905     1.6921     0.4339	O.2	1	noname	-0.2711
5	O3     1.8067     2.6143    -1.9746	O.2	1	noname	-0.2498
6	N1     4.7516     3.3008    -1.0985	N.3	1	noname	-0.1220
7	C1     4.5066     3.9503    -2.2897	C.2	1	noname	0.0620
8	C2     5.1540     5.1766    -2.6789	C.2	1	noname	0.0215
9	C3     3.5142     3.5378    -3.2097	C.2	1	noname	0.0753
10	C4     4.7856     5.6844    -3.9359	C.2	1	noname	0.0296
11	C5     4.5225     0.8391    -1.6681	C.3	1	noname	0.0856
12	C6     4.7321     1.9685    -0.7599	C.2	1	noname	0.1373
13	C7     6.1456     5.8938    -1.8622	C.3	1	noname	0.0145
14	C8     2.4514     2.6461    -3.0511	C.2	1	noname	0.1159
15	C9     5.7307    -0.0974    -1.6045	C.3	1	noname	-0.0442
16	C10     1.0744     0.9814    -4.2280	C.3	1	noname	0.0457
17	H1     5.0246     3.8755    -0.3784	H	1	noname	0.1371
18	H2     5.1325     6.5252    -4.3973	H	1	noname	0.0742
19	H3     4.3880     1.2252    -2.6785	H	1	noname	0.0516
20	H4     5.6953     6.1791    -0.9115	H	1	noname	0.0280
21	H5     6.4738     6.7883    -2.3917	H	1	noname	0.0280
22	H6     7.0024     5.2455    -1.6784	H	1	noname	0.0280
23	H7     6.6353     0.4594    -1.8491	H	1	noname	0.0247
24	H8     5.5992    -0.9092    -2.3199	H	1	noname	0.0247
25	H9     5.8185    -0.5096    -0.5993	H	1	noname	0.0247
26	H10     1.1214     0.4519    -5.1796	H	1	noname	0.0536
27	H11     0.1587     1.5711    -4.1852	H	1	noname	0.0536
28	H12     1.0808     0.2606    -3.4104	H	1	noname	0.0536
@<TRIPOS>BOND
1	1	11	1
2	2	9	1
3	2	10	1
4	3	14	1
5	3	16	1
6	4	12	2
7	5	14	2
8	6	7	1
9	6	12	1
10	6	17	1
11	7	8	1
12	7	9	2
13	8	10	2
14	8	13	1
15	9	14	1
16	10	18	1
17	11	12	1
18	11	15	1
19	11	19	1
20	13	20	1
21	13	21	1
22	13	22	1
23	15	23	1
24	15	24	1
25	15	25	1
26	16	26	1
27	16	27	1
28	16	28	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1