@<TRIPOS>MOLECULE
72941528
21 20 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     1.8109    -0.9152    -0.1647	O.3	1	noname	-0.2943
2	O2    -0.9905     2.1785    -0.0082	O.2	1	noname	-0.2984
3	C1     0.0170    -2.4123    -0.3158	C.3	1	noname	-0.0091
4	C2     1.1878     2.1852     0.4135	C.3	1	noname	0.0074
5	C3     0.4974    -1.0391    -0.2181	C.2	1	noname	-0.0135
6	C4    -0.0126     1.3974     0.0587	C.2	1	noname	0.1065
7	C5    -0.3113     0.0385    -0.1749	C.2	1	noname	0.0560
8	C6     0.3839    -3.2792     0.9082	C.3	1	noname	-0.0594
9	C7     2.6069     1.6500     0.6512	C.3	1	noname	-0.0581
10	H1    -1.0649    -2.4102    -0.4484	H	1	noname	0.0333
11	H2     0.5246    -2.8898    -1.1540	H	1	noname	0.0333
12	H3     0.9342     2.9019     1.1946	H	1	noname	0.0347
13	H4     1.2825     2.8653    -0.4330	H	1	noname	0.0347
14	H5    -1.2807    -0.1499    -0.3248	H	1	noname	0.0683
15	H6    -0.0044    -4.2880     0.7685	H	1	noname	0.0234
16	H7    -0.0529    -2.8429     1.8065	H	1	noname	0.0234
17	H8     1.4681    -3.3185     1.0137	H	1	noname	0.0234
18	H9     3.2714     2.4786     0.8962	H	1	noname	0.0235
19	H10     2.5934     0.9386     1.4770	H	1	noname	0.0235
20	H11     2.9635     1.1528    -0.2509	H	1	noname	0.0235
21	H12     2.2082    -1.2967    -0.9753	H	1	noname	0.2177
@<TRIPOS>BOND
1	1	5	1
2	1	21	1
3	2	6	2
4	3	5	1
5	3	8	1
6	3	10	1
7	3	11	1
8	4	6	1
9	4	9	1
10	4	12	1
11	4	13	1
12	5	7	2
13	6	7	1
14	7	14	1
15	8	15	1
16	8	16	1
17	8	17	1
18	9	18	1
19	9	19	1
20	9	20	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1