@<TRIPOS>MOLECULE
DB04458
37 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	Br1     9.1547     4.6808    -3.0280	Br	1	noname	-0.0508
2	C1     7.7143     5.4090    -2.1096	C.2	1	noname	-0.0228
3	C2     6.9575     4.6116    -1.2590	C.2	1	noname	-0.0323
4	C3     7.3928     6.7514    -2.2728	C.2	1	noname	-0.0323
5	C4     5.8793     5.1566    -0.5716	C.2	1	noname	-0.0419
6	C5     6.3147     7.2965    -1.5854	C.2	1	noname	-0.0419
7	C6     5.5579     6.4990    -0.7348	C.2	1	noname	-0.0415
8	C7     4.4254     7.0715    -0.0127	C.3	1	noname	0.0747
9	N1     3.2860     6.9437    -0.7717	N.2	1	noname	-0.2202
10	C8     4.6918     8.5529     0.2619	C.3	1	noname	-0.0383
11	C9     2.2923     6.2823    -0.3236	C.2	1	noname	0.0283
12	O1     2.3574     5.7202     0.8689	O.3	1	noname	-0.2608
13	C10     1.1074     6.1494    -1.1130	C.3	1	noname	0.1307
14	S1     0.9409     6.9386    -2.7222	S.2	1	noname	0.1589
15	C11     0.8966     4.6773    -1.4727	C.3	1	noname	0.1423
16	C12     0.0768     5.3154    -0.3494	C.3	1	noname	0.0137
17	O2     1.0833     8.5136    -2.5574	O.2	1	noname	-0.3103
18	C13     2.2284     6.3318    -3.8241	C.3	1	noname	-0.0045
19	Cl1     2.1911     3.7136    -0.7782	Cl	1	noname	-0.0996
20	Cl2     0.0942     4.3272    -2.9960	Cl	1	noname	-0.0996
21	C14    -1.3264     5.6421    -0.8645	C.3	1	noname	-0.0581
22	H1     7.2095     3.5589    -1.1310	H	1	noname	0.0634
23	H2     7.9863     7.3767    -2.9398	H	1	noname	0.0634
24	H3     5.2858     4.5313     0.0954	H	1	noname	0.0626
25	H4     6.0626     8.3492    -1.7133	H	1	noname	0.0626
26	H5     4.2317     6.4885     0.8877	H	1	noname	0.0600
27	H6     4.7224     8.7232     1.3380	H	1	noname	0.0255
28	H7     5.6473     8.8379    -0.1784	H	1	noname	0.0255
29	H8     3.8955     9.1530    -0.1784	H	1	noname	0.0255
30	H9     2.3522     4.7650     0.7732	H	1	noname	0.2195
31	H10    -0.1184     5.0873     0.6984	H	1	noname	0.0347
32	H11     3.0573     5.9412    -3.2339	H	1	noname	0.0310
33	H12     1.8243     5.5384    -4.4528	H	1	noname	0.0310
34	H13     2.5831     7.1485    -4.4528	H	1	noname	0.0310
35	H14    -1.9965     5.7982    -0.0191	H	1	noname	0.0235
36	H15    -1.2893     6.5473    -1.4706	H	1	noname	0.0235
37	H16    -1.6930     4.8137    -1.4706	H	1	noname	0.0235
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	4	6	2
6	5	7	2
7	6	7	1
8	7	8	1
9	8	9	1
10	8	10	1
11	9	11	2
12	11	12	1
13	13	11	1
14	13	14	1
15	13	15	1
16	13	16	1
17	14	17	2
18	14	18	1
19	15	19	1
20	15	20	1
21	15	16	1
22	16	21	1
23	3	22	1
24	4	23	1
25	5	24	1
26	6	25	1
27	8	26	1
28	10	27	1
29	10	28	1
30	10	29	1
31	12	30	1
32	16	31	1
33	18	32	1
34	18	33	1
35	18	34	1
36	21	35	1
37	21	36	1
38	21	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1