@<TRIPOS>MOLECULE
71301214
27 27 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     2.9663    -1.0405    -3.0962	Br	1	noname	-0.0562
2	O1     5.1445     2.9373    -2.1632	O.2	1	noname	-0.2824
3	O2     4.9296    -0.3935     1.1891	O.3	1	noname	-0.2553
4	O3     6.2900    -1.3320    -2.8868	O.2	1	noname	-0.2477
5	N1     5.5578     0.7965    -2.6315	N.3	1	noname	0.1055
6	N2     5.6984    -0.7165    -0.8544	N.2	1	noname	-0.1236
7	C1     4.3907     1.2750    -0.5395	C.3	1	noname	0.1164
8	C2     2.8711     1.0754    -0.8189	C.3	1	noname	0.0002
9	C3     4.3288     2.3930     0.5553	C.3	1	noname	-0.0132
10	C4     5.0423     1.7403    -1.8081	C.2	1	noname	0.0977
11	C5     5.0327     0.0393    -0.0595	C.2	1	noname	0.0672
12	C6     2.1038     0.0766    -1.7605	C.2	1	noname	-0.0381
13	C7     5.6477     2.9086     1.1822	C.2	1	noname	-0.0946
14	C8     5.8611    -0.4346    -2.1298	C.2	1	noname	0.1171
15	C9     0.7825    -0.0088    -1.6348	C.2	1	noname	-0.0612
16	C10     5.9787     4.1921     1.0730	C.2	1	noname	-0.0986
17	H1     2.3113     1.2042     0.1074	H	1	noname	0.0337
18	H2     2.5859     2.0350    -1.2500	H	1	noname	0.0337
19	H3     3.6448     2.0883     1.3475	H	1	noname	0.0325
20	H4     3.8554     3.2539     0.0833	H	1	noname	0.0325
21	H5     6.2444     2.2828     1.6642	H	1	noname	0.0570
22	H6     5.7322     1.0069    -3.5618	H	1	noname	0.1420
23	H7     0.3122     0.5467    -0.9637	H	1	noname	0.0546
24	H8     0.2693    -0.6278    -2.2123	H	1	noname	0.0546
25	H9     6.8219     4.5217     1.4737	H	1	noname	0.0534
26	H10     5.3820     4.8179     0.5909	H	1	noname	0.0534
27	H11     5.4013    -1.2478     1.2786	H	1	noname	0.2196
@<TRIPOS>BOND
1	1	12	1
2	2	10	2
3	3	11	1
4	3	27	1
5	4	14	2
6	5	10	1
7	5	14	1
8	5	22	1
9	6	11	2
10	6	14	1
11	7	8	1
12	7	9	1
13	7	10	1
14	7	11	1
15	8	12	1
16	8	17	1
17	8	18	1
18	9	13	1
19	9	19	1
20	9	20	1
21	12	15	2
22	13	16	2
23	13	21	1
24	15	23	1
25	15	24	1
26	16	25	1
27	16	26	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1