@<TRIPOS>MOLECULE
55300885
22 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     0.5390    -0.1252    -1.1162	O.3	1	noname	-0.3641
2	O2     1.8288     3.2002     1.7084	O.3	1	noname	-0.3942
3	N1     0.9081     2.1149    -0.7937	N.3	1	noname	-0.2847
4	C1     1.6968     1.3472     0.1739	C.3	1	noname	0.0667
5	C2     1.2680    -0.1170     0.0959	C.3	1	noname	0.0690
6	C3     3.1825     1.4627    -0.1730	C.3	1	noname	-0.0331
7	C4     1.4587     1.8331     1.6050	C.3	1	noname	0.0637
8	C5    -0.1229     1.1308    -1.0771	C.3	1	noname	0.0973
9	C6     3.4223     0.9100    -1.5793	C.3	1	noname	-0.0634
10	H1     0.5975    -0.3439     0.9247	H	1	noname	0.0587
11	H2     2.1001    -0.8208     0.1135	H	1	noname	0.0587
12	H3     3.4835     2.5097    -0.1378	H	1	noname	0.0284
13	H4     3.7691     0.8917     0.5467	H	1	noname	0.0284
14	H5     0.4894     2.9224    -0.3278	H	1	noname	0.1252
15	H6     0.4037     1.7224     1.8555	H	1	noname	0.0583
16	H7     2.0600     1.2407     2.2947	H	1	noname	0.0583
17	H8    -0.8561     1.1301    -0.2705	H	1	noname	0.0738
18	H9    -0.6891     1.3664    -1.9782	H	1	noname	0.0738
19	H10     4.4807     0.9923    -1.8265	H	1	noname	0.0231
20	H11     2.8357     1.4810    -2.2990	H	1	noname	0.0231
21	H12     3.1213    -0.1370    -1.6145	H	1	noname	0.0231
22	H13     1.6763     3.5114     2.6251	H	1	noname	0.2101
@<TRIPOS>BOND
1	1	5	1
2	1	8	1
3	2	7	1
4	2	22	1
5	3	4	1
6	3	8	1
7	3	14	1
8	4	5	1
9	4	6	1
10	4	7	1
11	5	10	1
12	5	11	1
13	6	9	1
14	6	12	1
15	6	13	1
16	7	15	1
17	7	16	1
18	8	17	1
19	8	18	1
20	9	19	1
21	9	20	1
22	9	21	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1