@<TRIPOS>MOLECULE
DB00945
21 21 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -1.9222    -1.2169     0.0906	O.2	1	noname	-0.2569
2	C1    -0.6754    -1.2054     0.0025	C.2	1	noname	0.0957
3	O2     0.0064    -2.3678    -0.0776	O.3	1	noname	-0.2172
4	C2     0.0091     0.0043    -0.0132	C.2	1	noname	0.0342
5	C3     1.3956     0.0171    -0.1112	C.2	1	noname	0.0542
6	C4    -0.6929     1.2012     0.0692	C.2	1	noname	0.0034
7	O3     2.0774    -1.1453    -0.1912	O.3	1	noname	-0.1415
8	C5     2.0801     1.2268    -0.1268	C.2	1	noname	-0.0027
9	C6    -0.0084     2.4109     0.0536	C.2	1	noname	-0.0471
10	C7     3.3305    -1.2283     0.3039	C.2	1	noname	0.1572
11	C8     1.3781     2.4236    -0.0444	C.2	1	noname	-0.0260
12	O4     3.9618    -2.3047     0.2299	O.2	1	noname	-0.2509
13	C9     3.9485    -0.0609     0.9259	C.3	1	noname	0.0224
14	H1     0.1951    -2.6896     0.8070	H	1	noname	0.2216
15	H2    -1.7801     1.1911     0.1461	H	1	noname	0.0632
16	H3     3.1673     1.2368    -0.2036	H	1	noname	0.0650
17	H4    -0.5589     3.3494     0.1182	H	1	noname	0.0622
18	H5     1.9148     3.3722    -0.0566	H	1	noname	0.0623
19	H6     3.8975    -0.1573     2.0105	H	1	noname	0.0336
20	H7     4.9913     0.0067     0.6158	H	1	noname	0.0336
21	H8     3.4181     0.8395     0.6158	H	1	noname	0.0336
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	4	5	2
5	4	6	1
6	5	7	1
7	5	8	1
8	6	9	2
9	7	10	1
10	8	11	2
11	9	11	1
12	10	12	2
13	10	13	1
14	3	14	1
15	6	15	1
16	8	16	1
17	9	17	1
18	11	18	1
19	13	19	1
20	13	20	1
21	13	21	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1