@<TRIPOS>MOLECULE
76959064
27 28 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1    -4.9688    -3.4463     0.6316	Br	1	noname	-0.0508
2	S1     1.3965     1.9965     0.0700	S.3	1	noname	-0.1860
3	O1     3.8668     0.0609    -2.2334	O.3	1	noname	-0.2162
4	O2     5.2375     1.3737    -1.0209	O.2	1	noname	-0.2525
5	N1     1.1021    -0.3248     0.3015	N.2	1	noname	-0.1987
6	C1     3.6345     0.0978     0.2512	C.3	1	noname	0.0939
7	C2     2.2164     0.4440     0.2215	C.2	1	noname	0.0814
8	C3    -0.1699     0.1805     0.2555	C.2	1	noname	0.0518
9	C4     4.2748     0.7654     1.3808	C.3	1	noname	-0.0466
10	C5    -1.2766    -0.6559     0.3423	C.2	1	noname	-0.0263
11	C6    -0.3208     1.5631     0.1187	C.2	1	noname	0.0511
12	C7     4.2973     0.5505    -1.0513	C.2	1	noname	0.1398
13	C8    -2.4587    -0.1884     0.9046	C.2	1	noname	-0.0235
14	C9    -1.2013    -1.9599    -0.1333	C.2	1	noname	-0.0235
15	C10    -3.5655    -1.0249     0.9913	C.2	1	noname	-0.0264
16	C11    -2.3081    -2.7963    -0.0466	C.2	1	noname	-0.0264
17	C12    -3.4902    -2.3288     0.5157	C.2	1	noname	-0.0122
18	H1     3.7429    -0.9815     0.3581	H	1	noname	0.0481
19	H2     5.3335     0.5070     1.4029	H	1	noname	0.0243
20	H3     3.8026     0.4429     2.3087	H	1	noname	0.0243
21	H4     4.1664     1.8448     1.2739	H	1	noname	0.0243
22	H5    -1.1586     2.1423     0.0639	H	1	noname	0.0763
23	H6    -2.5140     0.7684     1.2536	H	1	noname	0.0630
24	H7    -0.3339    -2.3029    -0.5460	H	1	noname	0.0630
25	H8    -4.4330    -0.6818     1.4039	H	1	noname	0.0634
26	H9    -2.2528    -3.7532    -0.3956	H	1	noname	0.0634
27	H10     3.9353     0.6071    -3.0442	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