@<TRIPOS>MOLECULE
76966502
25 25 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     3.1566     1.8533     0.0495	S.3	1	noname	-0.0283
2	O1     0.3352    -0.6271    -1.4354	O.3	1	noname	-0.3742
3	O2     5.3344     0.9898     1.1587	O.2	1	noname	-0.2838
4	C1     1.5469     1.0591    -0.2912	C.3	1	noname	0.0407
5	C2     0.7796     1.7038    -1.4710	C.3	1	noname	-0.0121
6	C3     1.5440    -0.4409    -0.6996	C.3	1	noname	0.0675
7	C4     0.1207     0.5284    -2.2483	C.3	1	noname	0.0564
8	C5     2.7818    -0.9309    -1.4900	C.3	1	noname	-0.0376
9	C6     0.5398     0.2630    -3.7170	C.3	1	noname	-0.0386
10	C7     4.0874     0.8585     1.1574	C.2	1	noname	0.1283
11	C8     3.5064    -0.0637     2.1309	C.3	1	noname	0.0049
12	H1     0.9564     1.1729     0.6236	H	1	noname	0.0449
13	H2     0.0084     2.3792    -1.0742	H	1	noname	0.0305
14	H3     1.4324     2.2868    -2.1258	H	1	noname	0.0305
15	H4     1.4479    -1.0628     0.1970	H	1	noname	0.0612
16	H5    -0.9584     0.7020    -2.2854	H	1	noname	0.0600
17	H6     3.5670    -1.2491    -0.7971	H	1	noname	0.0257
18	H7     2.5018    -1.7808    -2.1097	H	1	noname	0.0257
19	H8     3.1819    -0.1600    -2.1460	H	1	noname	0.0257
20	H9     0.3371     1.1354    -4.3463	H	1	noname	0.0257
21	H10    -0.0379    -0.5762    -4.1148	H	1	noname	0.0257
22	H11     1.5907     0.0131    -3.8243	H	1	noname	0.0257
23	H12     2.8682     0.4897     2.8197	H	1	noname	0.0319
24	H13     2.9132    -0.8154     1.6101	H	1	noname	0.0319
25	H14     4.3046    -0.5534     2.6888	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