@<TRIPOS>MOLECULE
76962272
22 23 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     0.5687     3.3218    -3.1200	Br	1	noname	-0.0508
2	O1     1.8339    -2.1930     0.3961	O.2	1	noname	-0.2869
3	O2    -2.4888    -4.0641     0.4698	O.2	1	noname	-0.2892
4	N1    -0.1388    -3.5938     0.0467	N.3	1	noname	0.0763
5	C1    -0.3369    -1.2277    -0.3888	C.3	1	noname	0.0664
6	C2    -1.6472    -1.7158     0.2492	C.3	1	noname	0.0368
7	C3     0.1041     0.2203    -0.3003	C.2	1	noname	-0.0413
8	C4     0.6353    -2.3333     0.0703	C.2	1	noname	0.0832
9	C5    -1.5508    -3.2596     0.2814	C.2	1	noname	0.0801
10	C6    -0.0353     1.0421    -1.4902	C.2	1	noname	-0.0275
11	C7     0.8549     0.7044     0.8357	C.2	1	noname	-0.0510
12	C8     0.6871     2.2720    -1.5927	C.2	1	noname	-0.0213
13	C9     1.5816     1.9357     0.7301	C.2	1	noname	-0.0513
14	C10     1.5028     2.6725    -0.4891	C.2	1	noname	-0.0350
15	H1    -0.4782    -1.4726    -1.4330	H	1	noname	0.0452
16	H2    -2.4889    -1.4172    -0.3758	H	1	noname	0.0372
17	H3    -1.8122    -1.3546     1.2643	H	1	noname	0.0372
18	H4     0.2214    -4.4828    -0.0978	H	1	noname	0.1400
19	H5    -0.6464     0.7427    -2.2500	H	1	noname	0.0637
20	H6     0.8677     0.1737     1.7067	H	1	noname	0.0625
21	H7     2.1430     2.2778     1.5100	H	1	noname	0.0623
22	H8     2.0548     3.5257    -0.5776	H	1	noname	0.0634
@<TRIPOS>BOND
1	1	12	1
2	2	8	2
3	3	9	2
4	4	8	1
5	4	9	1
6	4	18	1
7	5	6	1
8	5	7	1
9	5	8	1
10	5	15	1
11	6	9	1
12	6	16	1
13	6	17	1
14	7	10	2
15	7	11	1
16	10	12	1
17	10	19	1
18	11	13	2
19	11	20	1
20	12	14	2
21	13	14	1
22	13	21	1
23	14	22	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1