@<TRIPOS>MOLECULE
90671951
21 23 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -2.8139     1.3366     1.4997	S.3	1	noname	-0.0773
2	S2    -0.4075    -0.7297    -3.6706	S.3	1	noname	-0.2173
3	N1    -0.7379     2.0267     0.4783	N.3	1	noname	-0.0099
4	N2    -1.3427     0.2797    -0.6692	N.2	1	noname	-0.2344
5	C1    -0.0787     0.6146    -1.1722	C.3	1	noname	0.1001
6	C2     0.2952     1.9429    -0.4594	C.3	1	noname	0.0371
7	C3    -1.6135     1.1029     0.2808	C.2	1	noname	-0.0154
8	C4     0.1462     0.5619    -2.6200	C.2	1	noname	0.0255
9	C5    -0.8849     2.8572     1.5220	C.2	1	noname	-0.0758
10	C6     1.1390     1.2040    -3.3877	C.2	1	noname	-0.0168
11	C7    -1.9766     2.6659     2.2776	C.2	1	noname	-0.0055
12	C8     1.5125     0.5591    -4.5840	C.2	1	noname	-0.0251
13	C9     0.8232    -0.6158    -4.9308	C.2	1	noname	0.0117
14	H1     0.5867    -0.1665    -0.8010	H	1	noname	0.0625
15	H2     0.2133     2.7695    -1.1651	H	1	noname	0.0465
16	H3     1.2936     1.9854    -0.0241	H	1	noname	0.0465
17	H4    -0.2267     3.5690     1.7224	H	1	noname	0.0761
18	H5     1.5625     2.0843    -3.0944	H	1	noname	0.0635
19	H6    -2.2478     3.1625     3.0900	H	1	noname	0.0711
20	H7     2.2553     0.9310    -5.1759	H	1	noname	0.0631
21	H8     0.9921    -1.2456    -5.7151	H	1	noname	0.0739
@<TRIPOS>BOND
1	1	7	1
2	1	11	1
3	2	8	1
4	2	13	1
5	3	6	1
6	3	7	1
7	3	9	1
8	4	5	1
9	4	7	2
10	5	6	1
11	5	8	1
12	5	14	1
13	6	15	1
14	6	16	1
15	8	10	2
16	9	11	2
17	9	17	1
18	10	12	1
19	10	18	1
20	11	19	1
21	12	13	2
22	12	20	1
23	13	21	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1