@<TRIPOS>MOLECULE
71587257
28 29 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.2363     3.0860     0.3784	S	1	noname	-0.0929
2	S2     1.8182     0.1833    -2.8965	S.3	1	noname	-0.1404
3	O1     2.9748     3.8967    -0.7730	O.2	1	noname	-0.1942
4	O2     0.6818     3.0028     0.0547	O.2	1	noname	-0.1942
5	O3     4.6699    -0.4658    -0.5003	O.3	1	noname	-0.2189
6	N1     2.8736     1.5341     0.4677	N.3	1	noname	0.1333
7	N2     1.6718     1.1734    -1.5299	N.2	1	noname	-0.1321
8	N3     3.0198     5.8130     5.4942	N.3	1	noname	-0.1510
9	N4     3.2485    -0.5858    -2.3854	N.2	1	noname	-0.1210
10	C1     2.4680     3.8924     1.8912	C.2	1	noname	-0.0163
11	C2     1.8933     3.3786     3.0479	C.2	1	noname	0.0115
12	C3     3.2289     5.0542     1.9502	C.2	1	noname	0.0115
13	C4     2.7012     0.9122    -0.7067	C.2	1	noname	0.1648
14	C5     2.0794     4.0266     4.2634	C.2	1	noname	-0.0446
15	C6     3.4150     5.7022     3.1657	C.2	1	noname	-0.0446
16	C7     2.8403     5.1884     4.3224	C.2	1	noname	-0.0034
17	C8     3.5776    -0.0688    -1.1871	C.2	1	noname	0.1713
18	C9     5.7790     0.3414    -0.8673	C.3	1	noname	0.0441
19	H1     1.3350     2.5261     3.0047	H	1	noname	0.0639
20	H2     3.6506     5.4313     1.1014	H	1	noname	0.0639
21	H3     1.6577     3.6496     5.1122	H	1	noname	0.0639
22	H4     3.9733     6.5547     3.2090	H	1	noname	0.0639
23	H5     2.5557     5.3273     6.1939	H	1	noname	0.1242
24	H6     2.6663     6.7146     5.4375	H	1	noname	0.1242
25	H7     6.6610     0.0209    -0.3128	H	1	noname	0.0535
26	H8     5.5625     1.3840    -0.6344	H	1	noname	0.0535
27	H9     5.9650     0.2390    -1.9364	H	1	noname	0.0535
28	H10     3.8207     1.5847     0.6708	H	1	noname	0.1524
@<TRIPOS>BOND
1	1	3	2
2	1	4	2
3	1	6	1
4	1	10	1
5	2	7	1
6	2	9	1
7	5	17	1
8	5	18	1
9	6	13	1
10	6	28	1
11	7	13	2
12	8	16	1
13	8	23	1
14	8	24	1
15	9	17	2
16	10	11	2
17	10	12	1
18	11	14	1
19	11	19	1
20	12	15	2
21	12	20	1
22	13	17	1
23	14	16	2
24	14	21	1
25	15	16	1
26	15	22	1
27	18	25	1
28	18	26	1
29	18	27	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1