@<TRIPOS>MOLECULE
76971242
22 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1     4.0010     0.9414     0.2324	I	1	noname	-0.0442
2	N1    -0.9194    -1.8009     0.7304	N.2	1	noname	-0.2611
3	N2    -1.4381    -3.6599     1.8648	N.3	1	noname	-0.1340
4	N3    -2.3864    -3.2424    -0.1538	N.3	1	noname	-0.1340
5	C1    -0.2134     0.1844    -0.2293	C.2	1	noname	-0.0376
6	C2    -1.0634    -0.9939    -0.3736	C.3	1	noname	0.0669
7	C3     1.1625     0.0370    -0.0983	C.2	1	noname	-0.0263
8	C4    -0.7802     1.4536    -0.2230	C.2	1	noname	-0.0485
9	C5     1.9717     1.1588     0.0391	C.2	1	noname	-0.0227
10	C6     0.0290     2.5754    -0.0856	C.2	1	noname	-0.0511
11	C7     1.4050     2.4280     0.0455	C.2	1	noname	-0.0364
12	C8    -1.5753    -2.8911     0.8130	C.2	1	noname	-0.1431
13	H1    -2.1041    -0.6825    -0.4627	H	1	noname	0.0566
14	H2    -0.7713    -1.5453    -1.2673	H	1	noname	0.0566
15	H3     1.5784    -0.8944    -0.1029	H	1	noname	0.0637
16	H4    -1.7898     1.5617    -0.3191	H	1	noname	0.0626
17	H5    -0.3869     3.5067    -0.0810	H	1	noname	0.0623
18	H6     1.9987     3.2512     0.1463	H	1	noname	0.0633
19	H7    -2.0028    -4.4427     1.7689	H	1	noname	0.1267
20	H8    -1.6980    -3.1692     2.6601	H	1	noname	0.1267
21	H9    -2.8029    -4.0905     0.0657	H	1	noname	0.1267
22	H10    -3.0715    -2.5645    -0.2636	H	1	noname	0.1267
@<TRIPOS>BOND
1	1	9	1
2	2	6	1
3	2	12	2
4	3	12	1
5	3	19	1
6	3	20	1
7	4	12	1
8	4	21	1
9	4	22	1
10	5	6	1
11	5	7	2
12	5	8	1
13	6	13	1
14	6	14	1
15	7	9	1
16	7	15	1
17	8	10	2
18	8	16	1
19	9	11	2
20	10	11	1
21	10	17	1
22	11	18	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1