@<TRIPOS>MOLECULE
76972538
21 21 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -1.8672     1.4838     0.4371	S.2	1	noname	-0.1211
2	O1     0.4861    -1.9981     1.6592	O.3	1	noname	-0.2139
3	O2     2.1652    -3.4544     2.3179	O.2	1	noname	-0.2495
4	N1     0.3839     0.1314     0.0056	N.3	1	noname	-0.0220
5	N2     0.6520     2.2486    -0.2233	N.3	1	noname	-0.0251
6	N3     4.1027    -2.3029     1.1508	N.3	1	noname	-0.3191
7	C1     2.7150    -0.7615    -0.1366	C.3	1	noname	0.0084
8	C2     2.9508    -1.4101     1.2489	C.3	1	noname	0.0963
9	C3     1.6863     0.3031    -0.1962	C.2	1	noname	-0.0899
10	C4     1.8657     1.6725    -0.3888	C.2	1	noname	-0.0926
11	C5    -0.2189     1.2925     0.0484	C.2	1	noname	-0.0498
12	C6     1.8515    -2.3687     1.7837	C.2	1	noname	0.1439
13	H1     2.4781    -1.5369    -0.8652	H	1	noname	0.0348
14	H2     3.6566    -0.2659    -0.3727	H	1	noname	0.0348
15	H3     3.2151    -0.6238     1.9531	H	1	noname	0.0575
16	H4    -0.0652    -0.7188     0.1198	H	1	noname	0.1357
17	H5     2.7474     2.1458    -0.6330	H	1	noname	0.0766
18	H6     0.4570     3.1970    -0.3601	H	1	noname	0.1354
19	H7     3.9147    -3.0264     0.4539	H	1	noname	0.1192
20	H8     4.2729    -2.7405     2.0586	H	1	noname	0.1192
21	H9    -0.1677    -2.3065     2.3209	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	11	2
2	2	12	1
3	2	21	1
4	3	12	2
5	4	9	1
6	4	11	1
7	4	16	1
8	5	10	1
9	5	11	1
10	5	18	1
11	8	6	1
12	6	19	1
13	6	20	1
14	7	8	1
15	7	9	1
16	7	13	1
17	7	14	1
18	8	12	1
19	8	15	1
20	9	10	2
21	10	17	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1