@<TRIPOS>MOLECULE
76963562
36 37 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     4.8253     3.4356     5.1615	Br	1	noname	0.1054
2	O1     5.1113    -1.3450     2.3567	O.3	1	noname	-0.2653
3	O2     4.2890    -0.0097     4.6036	O.3	1	noname	-0.2565
4	O3     3.4084     2.5781     4.4141	O.3	1	noname	-0.2091
5	N1     4.0380     6.2937     0.2123	N.2	1	noname	-0.2549
6	N2     1.8371     5.5191    -0.1330	N.2	1	noname	-0.2774
7	N3     5.8497     4.8029     0.1601	N.3	1	noname	-0.1156
8	N4     2.2287     7.8219     0.2708	N.3	1	noname	-0.0813
9	C1     4.1700     2.5454    -0.3669	C.3	1	noname	0.0487
10	C2     4.2011     1.8781     0.9313	C.2	1	noname	-0.0452
11	C3     3.6657     3.9057    -0.2029	C.2	1	noname	-0.0380
12	C4     4.6478     0.5653     1.0274	C.2	1	noname	-0.0269
13	C5     3.7839     2.5555     2.0711	C.2	1	noname	-0.0228
14	C6     4.6774    -0.0700     2.2633	C.2	1	noname	0.0357
15	C7     4.2603     0.6074     3.4032	C.2	1	noname	0.0551
16	C8     3.8136     1.9201     3.3071	C.2	1	noname	0.0405
17	C9     4.5301     5.0128     0.0597	C.2	1	noname	0.0321
18	C10     2.2775     4.2187    -0.2940	C.2	1	noname	0.0039
19	C11     2.6913     6.5733     0.1202	C.2	1	noname	0.0710
20	C12     6.5127    -1.3525     2.5854	C.3	1	noname	0.0424
21	C13     3.0498    -0.6655     4.8284	C.3	1	noname	0.0425
22	H1     3.5161     1.9946    -1.0430	H	1	noname	0.0367
23	H2     5.1771     2.5789    -0.7825	H	1	noname	0.0367
24	H3     4.9539     0.0682     0.1910	H	1	noname	0.0654
25	H4     3.4561     3.5188     2.0006	H	1	noname	0.0654
26	H5     1.6033     3.4762    -0.4797	H	1	noname	0.0844
27	H6     6.2983     5.6442     0.3385	H	1	noname	0.1258
28	H7     6.0243     4.1832     0.8856	H	1	noname	0.1258
29	H8     6.8630    -2.3819     2.6608	H	1	noname	0.0535
30	H9     6.7322    -0.8251     3.5137	H	1	noname	0.0535
31	H10     7.0187    -0.8562     1.7573	H	1	noname	0.0535
32	H11     3.0730    -1.1637     5.7976	H	1	noname	0.0535
33	H12     2.2432     0.0676     4.8160	H	1	noname	0.0535
34	H13     2.8819    -1.4038     4.0443	H	1	noname	0.0535
35	H14     1.2637     7.8232     0.1732	H	1	noname	0.1273
36	H15     2.4651     8.1501     1.1524	H	1	noname	0.1273
@<TRIPOS>BOND
1	1	4	1
2	2	14	1
3	2	20	1
4	3	15	1
5	3	21	1
6	4	16	1
7	5	17	2
8	5	19	1
9	6	18	1
10	6	19	2
11	7	17	1
12	7	27	1
13	7	28	1
14	8	19	1
15	8	35	1
16	8	36	1
17	9	10	1
18	9	11	1
19	9	22	1
20	9	23	1
21	10	12	2
22	10	13	1
23	11	17	1
24	11	18	2
25	12	14	1
26	12	24	1
27	13	16	2
28	13	25	1
29	14	15	2
30	15	16	1
31	18	26	1
32	20	29	1
33	20	30	1
34	20	31	1
35	21	32	1
36	21	33	1
37	21	34	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1