@<TRIPOS>MOLECULE
DB02570
22 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1    -0.5282    -1.8385     1.1580	I	1	noname	-0.0443
2	C1     0.2228     0.0022     0.6575	C.2	1	noname	-0.0254
3	C2     1.5963     0.2158     0.6575	C.2	1	noname	-0.0356
4	C3    -0.6415     1.0365     0.3182	C.2	1	noname	-0.0356
5	C4     2.1054     1.4639     0.3181	C.2	1	noname	-0.0489
6	C5    -0.1323     2.2846    -0.0212	C.2	1	noname	-0.0489
7	C6     1.2412     2.4983    -0.0213	C.2	1	noname	-0.0517
8	C7     1.7760     3.8092    -0.3777	C.3	1	noname	-0.0066
9	C8     1.9003     4.6689     0.8817	C.3	1	noname	0.0915
10	S1     2.5597     6.2851     0.4422	S.3	1	noname	-0.1649
11	C9     2.8003     4.0173     1.8289	C.2	1	noname	0.1417
12	O1     2.3864     3.6943     2.9633	O.2	1	noname	-0.2511
13	O2     4.0794     3.7637     1.4795	O.3	1	noname	-0.2152
14	H1     2.2740    -0.5953     0.9236	H	1	noname	0.0633
15	H2    -1.7186     0.8690     0.3182	H	1	noname	0.0633
16	H3     3.1825     1.6315     0.3180	H	1	noname	0.0625
17	H4    -0.8101     3.0957    -0.2873	H	1	noname	0.0625
18	H5     2.7829     3.6298    -0.7546	H	1	noname	0.0332
19	H6     1.0281     4.2733    -1.0207	H	1	noname	0.0332
20	H7     0.9368     4.5986     1.3865	H	1	noname	0.0525
21	H8     2.8357     6.9616     1.5416	H	1	noname	0.1030
22	H9     4.6123     3.6580     2.2710	H	1	noname	0.2213
@<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	9	10	1
11	9	11	1
12	11	12	2
13	11	13	1
14	3	14	1
15	4	15	1
16	5	16	1
17	6	17	1
18	8	18	1
19	8	19	1
20	9	20	1
21	10	21	1
22	13	22	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1