@<TRIPOS>MOLECULE
90479553
28 28 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     3.6127    -0.3320    -0.0401	S	1	noname	-0.0469
2	O1     0.3462    -3.7854    -2.3836	O.2	1	noname	-0.2939
3	O2     4.6001    -1.0523     1.1508	O.3	1	noname	-0.1402
4	O3     4.0683    -0.8212    -1.5019	O.2	1	noname	-0.1601
5	O4     3.7070     1.2633     0.0706	O.2	1	noname	-0.1601
6	N1     1.6618    -3.8389    -0.7449	N.3	1	noname	-0.0711
7	N2     1.9972    -0.8360     0.2069	N.3	1	noname	0.1090
8	C1     0.5688    -1.6077    -1.6088	C.2	1	noname	0.0029
9	C2     1.0943    -0.5955    -0.7518	C.2	1	noname	0.0173
10	C3     0.8847    -3.0321    -1.5455	C.2	1	noname	0.0181
11	C4    -0.3221    -1.1451    -2.6336	C.2	1	noname	-0.0166
12	C5     0.7424     0.7684    -0.8917	C.2	1	noname	-0.0295
13	C6    -0.6541     0.2245    -2.7829	C.2	1	noname	-0.0580
14	C7    -0.1118     1.1823    -1.9158	C.2	1	noname	-0.0425
15	C8     2.4985    -3.6875     0.3877	C.3	1	noname	-0.0057
16	C9     1.6104    -5.1829    -1.1682	C.3	1	noname	-0.0057
17	H1    -0.7575    -1.7854    -3.3043	H	1	noname	0.0631
18	H2     1.1366     1.4691    -0.2616	H	1	noname	0.0639
19	H3     1.6741    -0.4838     1.0510	H	1	noname	0.1526
20	H4    -1.3032     0.5342    -3.5132	H	1	noname	0.0622
21	H5    -0.3243     2.1715    -2.0115	H	1	noname	0.0623
22	H6     0.7917    -5.6927    -0.6604	H	1	noname	0.0399
23	H7     1.4481    -5.2186    -2.2455	H	1	noname	0.0399
24	H8     1.9173    -3.2860     1.2178	H	1	noname	0.0399
25	H9     2.9099    -4.6573     0.6677	H	1	noname	0.0399
26	H10     3.3124    -3.0028     0.1492	H	1	noname	0.0399
27	H11     2.5517    -5.6763    -0.9260	H	1	noname	0.0399
28	H12     5.5360    -0.8105     0.9893	H	1	noname	0.2398
@<TRIPOS>BOND
1	1	3	1
2	1	4	2
3	1	5	2
4	1	7	1
5	2	10	2
6	3	28	1
7	6	10	1
8	6	15	1
9	6	16	1
10	7	9	1
11	7	19	1
12	8	9	1
13	8	10	1
14	8	11	2
15	9	12	2
16	11	13	1
17	11	17	1
18	12	14	1
19	12	18	1
20	13	14	2
21	13	20	1
22	14	21	1
23	15	24	1
24	15	25	1
25	15	26	1
26	16	22	1
27	16	23	1
28	16	27	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1