@<TRIPOS>MOLECULE
115094401
22 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     0.3096     1.4670    -1.2812	O.3	1	noname	-0.3444
2	O2    -0.0034     0.1235     0.5185	O.3	1	noname	-0.3496
3	O3     2.4837     1.5784    -3.0589	O.3	1	noname	-0.3934
4	O4    -4.1039     1.0134     0.5941	O.3	1	noname	-0.3960
5	C1     1.6309     1.2739    -0.8260	C.3	1	noname	0.1072
6	C2    -0.4296     1.3323    -0.0770	C.3	1	noname	0.1602
7	C3     1.3918     0.2077     0.2405	C.3	1	noname	0.0785
8	C4    -1.9220     1.2422    -0.4021	C.3	1	noname	0.0217
9	C5     2.4783     0.6847    -1.9554	C.3	1	noname	0.0718
10	C6    -2.7189     1.0970     0.8959	C.3	1	noname	0.0480
11	H1     2.0164     2.1875    -0.3733	H	1	noname	0.0653
12	H2    -0.1729     2.1587     0.5857	H	1	noname	0.0922
13	H3     1.7487    -0.7560    -0.1229	H	1	noname	0.0595
14	H4     1.9552     0.4941     1.1285	H	1	noname	0.0595
15	H5    -2.2359     2.1474    -0.9219	H	1	noname	0.0342
16	H6    -2.1035     0.3763    -1.0387	H	1	noname	0.0342
17	H7     2.0571    -0.2719    -2.2646	H	1	noname	0.0591
18	H8     3.4992     0.5355    -1.6037	H	1	noname	0.0591
19	H9    -2.5373     1.9630     1.5324	H	1	noname	0.0565
20	H10    -2.4049     0.1918     1.4156	H	1	noname	0.0565
21	H11     3.0265     1.2010    -3.7823	H	1	noname	0.2101
22	H12    -4.6143     0.9204     1.4255	H	1	noname	0.2100
@<TRIPOS>BOND
1	1	5	1
2	1	6	1
3	2	6	1
4	2	7	1
5	3	9	1
6	3	21	1
7	4	10	1
8	4	22	1
9	5	7	1
10	5	9	1
11	5	11	1
12	6	8	1
13	6	12	1
14	7	13	1
15	7	14	1
16	8	10	1
17	8	15	1
18	8	16	1
19	9	17	1
20	9	18	1
21	10	19	1
22	10	20	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1