@<TRIPOS>MOLECULE
76955940
21 21 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.5879     5.8901    -0.2146	S	1	noname	0.0266
2	O1     3.2559     6.8490     1.0062	O.3	1	noname	-0.1455
3	O2     3.6297     5.7489    -1.4075	O.2	1	noname	-0.1608
4	O3     1.2549     6.5696    -0.7527	O.2	1	noname	-0.1608
5	N1     0.6331    -0.4157     0.9105	N.2	1	noname	-0.2540
6	C1     1.5303     3.4166    -0.6388	C.3	1	noname	-0.0091
7	C2     2.2061     4.2593     0.4447	C.3	1	noname	0.0862
8	C3     1.2206     2.0938    -0.1040	C.2	1	noname	-0.0341
9	C4    -0.0467     1.8826     0.5255	C.2	1	noname	-0.0218
10	C5     2.1949     1.0534    -0.2276	C.2	1	noname	-0.0218
11	C6    -0.3277     0.5735     1.0434	C.2	1	noname	-0.0016
12	C7     1.8670    -0.2384     0.3061	C.2	1	noname	-0.0016
13	H1     0.6091     3.9046    -0.9569	H	1	noname	0.0329
14	H2     2.2013     3.3156    -1.4918	H	1	noname	0.0329
15	H3     1.5351     4.3602     1.2977	H	1	noname	0.0491
16	H4     3.1273     3.7712     0.7628	H	1	noname	0.0491
17	H5    -0.7282     2.6375     0.6038	H	1	noname	0.0641
18	H6     3.0931     1.2238    -0.6800	H	1	noname	0.0641
19	H7    -1.2178     0.3755     1.5004	H	1	noname	0.0839
20	H8     2.5298    -1.0109     0.2414	H	1	noname	0.0839
21	H9     3.7751     7.5760     0.6033	H	1	noname	0.2384
@<TRIPOS>BOND
1	1	2	1
2	1	3	2
3	1	4	2
4	1	7	1
5	2	21	1
6	5	11	2
7	5	12	1
8	6	7	1
9	6	8	1
10	6	13	1
11	6	14	1
12	7	15	1
13	7	16	1
14	8	9	2
15	8	10	1
16	9	11	1
17	9	17	1
18	10	12	2
19	10	18	1
20	11	19	1
21	12	20	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1