@<TRIPOS>MOLECULE
90479220
26 25 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     0.5333    -0.6674    -0.9887	S.3	1	noname	-0.1260
2	S2     2.1348     1.2008     0.6190	S.3	1	noname	-0.1260
3	S3     0.0104     2.2213    -1.1375	S.3	1	noname	-0.1260
4	O1    -2.1973    -2.6966    -3.0188	O.3	1	noname	-0.2161
5	O2    -0.0112    -2.8948    -2.5148	O.2	1	noname	-0.2523
6	O3     4.5240    -0.7650     3.0934	O.3	1	noname	-0.2161
7	O4    -0.5156     6.1103    -0.5944	O.3	1	noname	-0.2161
8	O5     4.5553     1.1651     1.9332	O.2	1	noname	-0.2523
9	O6    -0.6711     4.6307    -2.2853	O.2	1	noname	-0.2523
10	C1     0.4981     0.8700    -0.0531	C.3	1	noname	0.0972
11	C2    -1.1034    -0.9982    -1.6608	C.3	1	noname	0.0814
12	C3    -0.0248     3.7586    -0.2018	C.3	1	noname	0.0814
13	C4     2.6226    -0.1505     1.7035	C.3	1	noname	0.0814
14	C5    -1.0749    -2.2452    -2.4198	C.2	1	noname	0.1400
15	C6    -0.4204     4.8547    -1.0814	C.2	1	noname	0.1400
16	C7     3.9501     0.1179     2.2486	C.2	1	noname	0.1400
17	H1    -0.2189     0.7822     0.7632	H	1	noname	0.0650
18	H2    -1.8205    -1.0860    -0.8446	H	1	noname	0.0488
19	H3    -1.3988    -0.1799    -2.3175	H	1	noname	0.0488
20	H4     1.9055    -0.2383     2.5197	H	1	noname	0.0488
21	H5     2.6438    -1.0814     1.1369	H	1	noname	0.0488
22	H6    -0.7418     3.6709     0.6144	H	1	noname	0.0488
23	H7     0.9663     3.9590     0.2052	H	1	noname	0.0488
24	H8    -2.1348    -3.2274    -3.8402	H	1	noname	0.2213
25	H9     5.1476    -0.4509     3.7810	H	1	noname	0.2213
26	H10    -1.1574     6.7398    -0.9845	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	10	1
2	1	11	1
3	2	10	1
4	2	13	1
5	3	10	1
6	3	12	1
7	4	14	1
8	4	24	1
9	5	14	2
10	6	16	1
11	6	25	1
12	7	15	1
13	7	26	1
14	8	16	2
15	9	15	2
16	10	17	1
17	11	14	1
18	11	18	1
19	11	19	1
20	12	15	1
21	12	22	1
22	12	23	1
23	13	16	1
24	13	20	1
25	13	21	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1