@<TRIPOS>MOLECULE
85614394
25 25 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1    -0.0083     1.3057    -5.7108	Br	1	noname	-0.0508
2	O1    -1.6918    -0.9889     0.5618	O.2	1	noname	-0.2921
3	N1     1.2379    -2.9961    -0.1729	N.3	1	noname	-0.3104
4	C1     0.0641    -2.4055     0.4839	C.3	1	noname	0.0678
5	C2    -0.7442    -1.3464    -0.1709	C.2	1	noname	0.1003
6	C3    -0.5714    -0.7276    -1.4650	C.2	1	noname	-0.0150
7	C4    -0.8600    -3.5211     0.9763	C.3	1	noname	-0.0423
8	C5     0.4782    -1.0710    -2.3658	C.2	1	noname	-0.0091
9	C6    -1.4813     0.2902    -1.9061	C.2	1	noname	-0.0091
10	C7     1.8301    -4.0057     0.7032	C.3	1	noname	-0.0157
11	C8     0.6390    -0.4656    -3.6202	C.2	1	noname	-0.0216
12	C9    -1.3310     0.9106    -3.1711	C.2	1	noname	-0.0216
13	C10    -0.2732     0.5313    -4.0225	C.2	1	noname	-0.0031
14	H1     0.3965    -1.9672     1.4249	H	1	noname	0.0547
15	H2    -1.7309    -3.0829     1.4637	H	1	noname	0.0251
16	H3    -1.1836    -4.1254     0.1289	H	1	noname	0.0251
17	H4    -0.3238    -4.1497     1.6872	H	1	noname	0.0251
18	H5     1.9258    -2.2646    -0.3634	H	1	noname	0.1226
19	H6     1.1778    -1.7751    -2.1598	H	1	noname	0.0630
20	H7    -2.2790     0.6043    -1.3116	H	1	noname	0.0630
21	H8     2.7011    -4.4439     0.2158	H	1	noname	0.0391
22	H9     1.0965    -4.7859     0.9063	H	1	noname	0.0391
23	H10     2.1343    -3.5400     1.6406	H	1	noname	0.0391
24	H11     1.4100    -0.7488    -4.2293	H	1	noname	0.0634
25	H12    -1.9990     1.6417    -3.4675	H	1	noname	0.0634
@<TRIPOS>BOND
1	1	13	1
2	2	5	2
3	3	4	1
4	3	10	1
5	3	18	1
6	4	5	1
7	4	7	1
8	4	14	1
9	5	6	1
10	6	8	2
11	6	9	1
12	7	15	1
13	7	16	1
14	7	17	1
15	8	11	1
16	8	19	1
17	9	12	2
18	9	20	1
19	10	21	1
20	10	22	1
21	10	23	1
22	11	13	2
23	11	24	1
24	12	13	1
25	12	25	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1