@<TRIPOS>MOLECULE
76961573
21 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -2.1871     2.6033     0.0025	O.3	1	noname	-0.2186
2	O2    -2.8260     0.4594    -0.2581	O.2	1	noname	-0.2591
3	C1    -0.2159    -0.3902     0.1588	C.2	1	noname	0.0019
4	C2     1.1073    -0.8054     0.0644	C.2	1	noname	-0.0253
5	C3    -0.5778     0.8811    -0.2714	C.2	1	noname	0.0090
6	C4    -1.1772    -1.2462     0.6835	C.2	1	noname	-0.0350
7	C5     2.0685     0.0506    -0.4604	C.2	1	noname	-0.0228
8	C6     1.4692    -2.0766     0.4946	C.2	1	noname	-0.0457
9	C7     0.3834     1.7371    -0.7961	C.2	1	noname	-0.0020
10	C8     1.7066     1.3219    -0.8906	C.2	1	noname	-0.0378
11	C9    -0.8152    -2.5174     1.1138	C.2	1	noname	-0.0552
12	C10     0.5079    -2.9326     1.0193	C.2	1	noname	-0.0567
13	C11    -1.9010     1.2963    -0.1769	C.2	1	noname	0.0872
14	H1    -2.1481    -0.9415     0.7529	H	1	noname	0.0629
15	H2     3.0395    -0.2540    -0.5297	H	1	noname	0.0629
16	H3     2.4401    -2.3813     0.4253	H	1	noname	0.0629
17	H4     0.1179     2.6699    -1.1118	H	1	noname	0.0631
18	H5     2.4120     1.9500    -1.2756	H	1	noname	0.0623
19	H6    -1.5206    -3.1456     1.4988	H	1	noname	0.0622
20	H7     0.7735    -3.8655     1.3350	H	1	noname	0.0622
21	H8    -2.9961     2.8655     0.4895	H	1	noname	0.2216
@<TRIPOS>BOND
1	1	13	1
2	1	21	1
3	2	13	2
4	3	4	1
5	3	5	1
6	3	6	2
7	4	7	1
8	4	8	2
9	5	9	2
10	5	13	1
11	6	11	1
12	6	14	1
13	7	10	2
14	7	15	1
15	8	12	1
16	8	16	1
17	9	10	1
18	9	17	1
19	10	18	1
20	11	12	2
21	11	19	1
22	12	20	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1