@<TRIPOS>MOLECULE
90478514
21 21 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -0.9323    -1.0844    -0.4843	O.3	1	noname	-0.1415
2	O2     2.4258     0.2488    -2.6565	O.3	1	noname	-0.2172
3	O3     1.4860    -1.5660    -1.8221	O.2	1	noname	-0.2569
4	O4    -1.2711    -2.2042     1.4365	O.2	1	noname	-0.2509
5	C1    -1.0979    -0.2019    -1.5426	C.2	1	noname	0.0542
6	C2     0.0140     0.1904    -2.3427	C.2	1	noname	0.0342
7	C3    -2.3719     0.3349    -1.8393	C.2	1	noname	-0.0027
8	C4    -0.1586     1.2210    -3.3004	C.2	1	noname	0.0034
9	C5    -2.4978     1.4162    -2.7226	C.2	1	noname	-0.0260
10	C6    -1.3987     1.8455    -3.4708	C.2	1	noname	-0.0471
11	C7     1.3037    -0.4067    -2.2471	C.2	1	noname	0.0957
12	C8    -1.5844    -1.2291     0.7250	C.2	1	noname	0.1572
13	C9    -2.5333    -0.2813     1.3305	C.3	1	noname	0.0224
14	H1    -3.2038    -0.0642    -1.4156	H	1	noname	0.0650
15	H2     0.6113     1.5332    -3.8910	H	1	noname	0.0632
16	H3    -3.3990     1.8912    -2.8155	H	1	noname	0.0623
17	H4    -1.5058     2.6078    -4.1429	H	1	noname	0.0622
18	H5    -3.4903    -0.3086     0.8225	H	1	noname	0.0336
19	H6    -2.6732    -0.5294     2.3826	H	1	noname	0.0336
20	H7    -2.1601     0.7331     1.1893	H	1	noname	0.0336
21	H8     3.3131    -0.1636    -2.6267	H	1	noname	0.2216
@<TRIPOS>BOND
1	1	5	1
2	1	12	1
3	2	11	1
4	2	21	1
5	3	11	2
6	4	12	2
7	5	6	1
8	5	7	2
9	6	8	2
10	6	11	1
11	7	9	1
12	7	14	1
13	8	10	1
14	8	15	1
15	9	10	2
16	9	16	1
17	10	17	1
18	12	13	1
19	13	18	1
20	13	19	1
21	13	20	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1