@<TRIPOS>MOLECULE
76958230
25 25 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     3.3203     1.5403    -0.0833	S.3	1	noname	-0.0283
2	O1     0.4123    -0.6671    -1.4035	O.3	1	noname	-0.3742
3	O2     4.9798     1.1971     1.8780	O.2	1	noname	-0.2838
4	C1     1.6177     1.0416    -0.3871	C.3	1	noname	0.0407
5	C2     1.1747     1.5525    -1.7526	C.3	1	noname	-0.0121
6	C3     1.5582    -0.4701    -0.5862	C.3	1	noname	0.0675
7	C4     0.6246     0.2950    -2.4318	C.3	1	noname	0.0564
8	C5     2.8070    -0.9350    -1.3382	C.3	1	noname	-0.0376
9	C6    -0.7086     0.6220    -3.1074	C.3	1	noname	-0.0386
10	C7     3.8232     0.9603     1.4671	C.2	1	noname	0.1283
11	C8     2.8968     0.1942     2.2956	C.3	1	noname	0.0049
12	H1     0.8849     1.3145     0.3724	H	1	noname	0.0449
13	H2     0.3712     2.2781    -1.6260	H	1	noname	0.0305
14	H3     1.9919     1.9578    -2.3493	H	1	noname	0.0305
15	H4     1.5109    -1.0215     0.3529	H	1	noname	0.0612
16	H5     1.3802    -0.0891    -3.1171	H	1	noname	0.0600
17	H6     3.6858    -0.7839    -0.7113	H	1	noname	0.0257
18	H7     2.7117    -1.9932    -1.5814	H	1	noname	0.0257
19	H8     2.9130    -0.3590    -2.2574	H	1	noname	0.0257
20	H9    -0.5461     1.3584    -3.8944	H	1	noname	0.0257
21	H10    -1.4007     1.0264    -2.3687	H	1	noname	0.0257
22	H11    -1.1288    -0.2858    -3.5403	H	1	noname	0.0257
23	H12     2.0178     0.8006     2.5137	H	1	noname	0.0319
24	H13     2.5933    -0.7071     1.7630	H	1	noname	0.0319
25	H14     3.3877    -0.0830     3.2285	H	1	noname	0.0319
@<TRIPOS>BOND
1	4	1	1
2	1	10	1
3	2	6	1
4	2	7	1
5	3	10	2
6	4	5	1
7	4	6	1
8	4	12	1
9	5	7	1
10	5	13	1
11	5	14	1
12	6	8	1
13	6	15	1
14	7	9	1
15	7	16	1
16	8	17	1
17	8	18	1
18	8	19	1
19	9	20	1
20	9	21	1
21	9	22	1
22	10	11	1
23	11	23	1
24	11	24	1
25	11	25	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1