@<TRIPOS>MOLECULE
91886585
21 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -2.1588     2.7966    -0.0635	O.2	1	noname	-0.2776
2	O2    -3.2399    -1.5468     0.8958	O.2	1	noname	-0.2631
3	N1    -1.0714    -1.0927     0.3511	N.3	1	noname	-0.0877
4	N2    -2.6915     0.6265     0.4301	N.3	1	noname	0.1019
5	N3     0.6646     1.9045    -0.3429	N.3	1	noname	-0.0028
6	N4     1.2050    -0.2532    -0.1183	N.2	1	noname	-0.1997
7	C1    -0.1307    -0.1453     0.0383	C.2	1	noname	0.0862
8	C2    -0.4551     1.2062    -0.1080	C.2	1	noname	-0.0074
9	C3    -1.8017     1.6075     0.0811	C.2	1	noname	0.0732
10	C4    -2.3701    -0.7091     0.5729	C.2	1	noname	0.0932
11	C5    -0.7068    -2.4516     0.4442	C.3	1	noname	0.0022
12	C6    -4.0296     1.0069     0.6599	C.3	1	noname	0.0038
13	C7     1.6690     0.9994    -0.3270	C.2	1	noname	-0.0202
14	H1    -0.3069    -2.7869    -0.5128	H	1	noname	0.0404
15	H2    -1.5836    -3.0464     0.6999	H	1	noname	0.0404
16	H3     0.0521    -2.5721     1.2173	H	1	noname	0.0404
17	H4    -4.6819     0.4798    -0.0364	H	1	noname	0.0405
18	H5    -4.3090     0.7532     1.6825	H	1	noname	0.0405
19	H6    -4.1324     2.0818     0.5112	H	1	noname	0.0405
20	H7     2.6535     1.2326    -0.4563	H	1	noname	0.1013
21	H8     0.7389     2.8599    -0.4930	H	1	noname	0.1539
@<TRIPOS>BOND
1	1	9	2
2	2	10	2
3	3	7	1
4	3	10	1
5	3	11	1
6	4	9	1
7	4	10	1
8	4	12	1
9	5	8	1
10	5	13	1
11	5	21	1
12	6	7	1
13	6	13	2
14	7	8	2
15	8	9	1
16	11	14	1
17	11	15	1
18	11	16	1
19	12	17	1
20	12	18	1
21	12	19	1
22	13	20	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1