@<TRIPOS>MOLECULE
56928182
38 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1    -3.8205     1.1681    -0.0151	Br	1	noname	-0.0081
2	S1    -0.1591     4.6809    -2.3447	S.3	1	noname	-0.0411
3	O1     0.6782     7.9690    -4.3898	O.3	1	noname	-0.2160
4	O2     1.8106     6.3196    -3.3554	O.2	1	noname	-0.2521
5	N1    -1.7449     2.7640    -1.1586	N.3	1	noname	0.0495
6	N2    -2.8767     4.3430    -2.1491	N.2	1	noname	-0.1387
7	N3    -3.7311     3.5240    -1.6227	N.2	1	noname	-0.1330
8	C1     2.0295    -1.4810    -0.4741	C.3	1	noname	0.0131
9	C2     3.4298    -0.9483    -0.1640	C.3	1	noname	-0.0458
10	C3     3.0809    -1.4022    -1.5828	C.3	1	noname	-0.0458
11	C4     1.1007    -0.3620    -0.6036	C.2	1	noname	-0.0599
12	C5     0.4155     0.1080     0.5407	C.2	1	noname	-0.0421
13	C6     0.9019     0.2339    -1.8736	C.2	1	noname	-0.0557
14	C7    -0.5296     1.2086     0.4444	C.2	1	noname	-0.0328
15	C8    -0.7629     1.8114    -0.8528	C.2	1	noname	-0.0144
16	C9    -0.0164     1.3025    -1.9708	C.2	1	noname	-0.0437
17	C10     0.6539    -0.5681     1.7797	C.2	1	noname	-0.0462
18	C11    -1.2096     1.6174     1.6478	C.2	1	noname	-0.0421
19	C12    -0.0460    -0.1431     2.9442	C.2	1	noname	-0.0564
20	C13    -0.9763     0.9428     2.8854	C.2	1	noname	-0.0553
21	C14    -1.6349     3.9111    -1.8730	C.2	1	noname	0.0516
22	C15    -3.0601     2.5586    -0.9830	C.2	1	noname	0.0473
23	C16    -0.5329     6.1742    -3.2777	C.3	1	noname	0.0870
24	C17     0.7125     6.8238    -3.6758	C.2	1	noname	0.1402
25	H1     1.8668    -2.3132     0.2109	H	1	noname	0.0352
26	H2     3.4015     0.1401    -0.1134	H	1	noname	0.0273
27	H3     4.0972    -1.5942     0.4066	H	1	noname	0.0273
28	H4     2.8868    -0.5293    -2.2061	H	1	noname	0.0273
29	H5     3.7355    -2.2377    -1.8305	H	1	noname	0.0273
30	H6     1.4075    -0.0995    -2.6944	H	1	noname	0.0626
31	H7    -0.1573     1.7365    -2.8831	H	1	noname	0.0642
32	H8     1.3155    -1.3429     1.8274	H	1	noname	0.0629
33	H9    -1.8655     2.3979     1.6154	H	1	noname	0.0629
34	H10     0.1177    -0.6185     3.8317	H	1	noname	0.0622
35	H11    -1.4728     1.2351     3.7271	H	1	noname	0.0622
36	H12    -1.1068     5.9130    -4.1668	H	1	noname	0.0492
37	H13    -1.1151     6.8546    -2.6563	H	1	noname	0.0492
38	H14     1.4025     8.1778    -5.0161	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	22	1
2	2	21	1
3	2	23	1
4	3	24	1
5	3	38	1
6	4	24	2
7	5	15	1
8	5	21	1
9	5	22	1
10	6	7	1
11	6	21	2
12	7	22	2
13	8	9	1
14	8	10	1
15	8	11	1
16	8	25	1
17	9	10	1
18	9	26	1
19	9	27	1
20	10	28	1
21	10	29	1
22	11	12	1
23	11	13	2
24	12	14	1
25	12	17	2
26	13	16	1
27	13	30	1
28	14	15	1
29	14	18	2
30	15	16	2
31	16	31	1
32	17	19	1
33	17	32	1
34	18	20	1
35	18	33	1
36	19	20	2
37	19	34	1
38	20	35	1
39	23	24	1
40	23	36	1
41	23	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1