@<TRIPOS>MOLECULE
90479244
17 17 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1    -1.9029     2.4916     3.1812	I	1	noname	-0.0413
2	I2     1.6474     3.5116    -1.4939	I	1	noname	-0.0413
3	S1    -1.0374    -1.4520    -0.8188	S	1	noname	-0.0472
4	O1     0.0640     3.9402     1.1940	O.3	1	noname	-0.2694
5	O2    -2.3874    -1.4093    -1.8346	O.3	1	noname	-0.1486
6	O3    -1.3254    -2.4258     0.4047	O.2	1	noname	-0.1688
7	O4     0.2217    -1.9814    -1.6326	O.2	1	noname	-0.1688
8	C1    -0.7123     0.1399    -0.2246	C.2	1	noname	0.0269
9	C2     0.1356     0.9855    -0.9304	C.2	1	noname	0.0590
10	C3    -1.2989     0.5733     0.9587	C.2	1	noname	0.0590
11	C4    -1.0377     1.8524     1.4361	C.2	1	noname	0.0366
12	C5     0.3969     2.2645    -0.4530	C.2	1	noname	0.0366
13	C6    -0.1898     2.6979     0.7303	C.2	1	noname	0.0801
14	H1     0.5661     0.6674    -1.7987	H	1	noname	0.0651
15	H2    -1.9211    -0.0471     1.4766	H	1	noname	0.0651
16	H3    -0.4252     4.0826     2.0311	H	1	noname	0.2182
17	H4    -3.1561    -1.0537    -1.3416	H	1	noname	0.2388
@<TRIPOS>BOND
1	1	11	1
2	2	12	1
3	3	5	1
4	3	6	2
5	3	7	2
6	3	8	1
7	4	13	1
8	4	16	1
9	5	17	1
10	8	9	2
11	8	10	1
12	9	12	1
13	9	14	1
14	10	11	2
15	10	15	1
16	11	13	1
17	12	13	2
@<TRIPOS>SUBSTRUCTURE
1	noname	1