@<TRIPOS>MOLECULE
96008603
22 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -2.2477    -0.8194     0.9608	O.3	1	noname	-0.2168
2	O2     3.2841     1.3134     0.0256	O.3	1	noname	-0.2859
3	O3    -0.9660    -2.6578     1.1840	O.2	1	noname	-0.2533
4	C1    -0.6283    -1.4016    -0.8467	C.3	1	noname	0.0672
5	C2     0.0386    -0.1032    -0.8160	C.2	1	noname	-0.0403
6	C3     0.3550    -2.4476    -1.1129	C.3	1	noname	-0.0490
7	C4     1.3630    -0.0117    -0.4039	C.2	1	noname	-0.0248
8	C5    -0.6508     1.0414    -1.1988	C.2	1	noname	-0.0655
9	C6    -1.2981    -1.6631     0.5038	C.2	1	noname	0.1386
10	C7     1.9979     1.2245    -0.3746	C.2	1	noname	0.0000
11	C8    -0.0159     2.2776    -1.1695	C.2	1	noname	-0.0505
12	C9     1.3084     2.3691    -0.7574	C.2	1	noname	-0.0323
13	H1    -1.3831    -1.4039    -1.6331	H	1	noname	0.0456
14	H2    -0.1429    -3.4169    -1.1359	H	1	noname	0.0242
15	H3     0.8321    -2.2613    -2.0751	H	1	noname	0.0242
16	H4     1.1097    -2.4453    -0.3265	H	1	noname	0.0242
17	H5     1.8689    -0.8517    -0.1230	H	1	noname	0.0653
18	H6    -1.6227     0.9743    -1.5012	H	1	noname	0.0625
19	H7    -0.5219     3.1176    -1.4504	H	1	noname	0.0623
20	H8     1.7743     3.2763    -0.7359	H	1	noname	0.0650
21	H9    -2.3668    -0.6918     1.9252	H	1	noname	0.2213
22	H10     3.6163     0.4212     0.2581	H	1	noname	0.2181
@<TRIPOS>BOND
1	1	9	1
2	1	21	1
3	2	10	1
4	2	22	1
5	3	9	2
6	4	5	1
7	4	6	1
8	4	9	1
9	4	13	1
10	5	7	2
11	5	8	1
12	6	14	1
13	6	15	1
14	6	16	1
15	7	10	1
16	7	17	1
17	8	11	2
18	8	18	1
19	10	12	2
20	11	12	1
21	11	19	1
22	12	20	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1