@<TRIPOS>MOLECULE
76966349
25 26 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     3.5810     0.1441    -0.4192	S	1	noname	-0.0931
2	S2     3.0116    -2.0706     3.1379	S.3	1	noname	-0.1788
3	O1     4.1472     1.4380     0.3111	O.2	1	noname	-0.1940
4	O2     4.7929    -0.7420    -0.9429	O.2	1	noname	-0.1940
5	N1     2.6592    -0.7514     0.6629	N.3	1	noname	0.1248
6	N2     0.2486     1.7616    -4.9470	N.3	1	noname	-0.1510
7	N3     4.7287    -0.8793     1.9510	N.2	1	noname	-0.2129
8	C1     2.5955     0.6224    -1.7582	C.2	1	noname	-0.0163
9	C2     1.4736     1.4155    -1.5471	C.2	1	noname	0.0116
10	C3     2.9255     0.2136    -3.0450	C.2	1	noname	0.0116
11	C4     1.0119     1.3911    -3.9099	C.2	1	noname	-0.0034
12	C5     0.6819     1.7999    -2.6230	C.2	1	noname	-0.0446
13	C6     2.1337     0.5979    -4.1209	C.2	1	noname	-0.0446
14	C7     3.4225    -1.1219     1.7001	C.2	1	noname	0.1022
15	C8     4.5379    -2.1300     4.0269	C.2	1	noname	0.0337
16	C9     5.2856    -1.3760     3.1012	C.2	1	noname	0.0311
17	H1     1.2315     1.7155    -0.6028	H	1	noname	0.0639
18	H2     3.7487    -0.3684    -3.1999	H	1	noname	0.0639
19	H3    -0.1414     2.3819    -2.4681	H	1	noname	0.0639
20	H4     2.3759     0.2979    -5.0652	H	1	noname	0.0639
21	H5    -0.4871     2.3075    -4.6283	H	1	noname	0.1242
22	H6    -0.1021     0.9723    -5.3886	H	1	noname	0.1242
23	H7     4.7923    -2.5648     4.9138	H	1	noname	0.0756
24	H8     6.2708    -1.1942     3.2924	H	1	noname	0.0848
25	H9     2.3137    -1.5408     0.2174	H	1	noname	0.1530
@<TRIPOS>BOND
1	1	3	2
2	1	4	2
3	1	5	1
4	1	8	1
5	2	14	1
6	2	15	1
7	5	14	1
8	5	25	1
9	6	11	1
10	6	21	1
11	6	22	1
12	7	14	2
13	7	16	1
14	8	9	2
15	8	10	1
16	9	12	1
17	9	17	1
18	10	13	2
19	10	18	1
20	11	12	2
21	11	13	1
22	12	19	1
23	13	20	1
24	15	16	2
25	15	23	1
26	16	24	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1