@<TRIPOS>MOLECULE
DB03136
21 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1    -2.7504    -1.0811    -0.5164	I	1	noname	-0.0436
2	C1    -0.7455    -1.1515    -0.0950	C.2	1	noname	-0.0042
3	C2     0.0303     0.0391     0.0012	C.2	1	noname	0.0139
4	C3    -0.0788    -2.3921     0.1120	C.2	1	noname	-0.0299
5	C4     1.4435    -0.0479     0.1787	C.2	1	noname	0.0274
6	C5    -0.4890     1.3570    -0.0495	C.2	1	noname	0.0252
7	C6     1.3202    -2.4403     0.3812	C.2	1	noname	-0.0426
8	S1     2.0017     1.6108     0.0201	S.3	1	noname	-0.1793
9	C7     2.1234    -1.2678     0.4163	C.2	1	noname	-0.0193
10	C8     0.4302     2.4233    -0.0079	C.2	1	noname	0.0650
11	C9     0.1717     3.7585     0.0072	C.2	1	noname	0.0247
12	N1     1.1342     4.5938     0.0462	N.2	1	noname	0.1704
13	N2    -1.0662     4.1862    -0.0183	N.3	1	noname	-0.0952
14	H1    -0.6487    -3.3200     0.0635	H	1	noname	0.0633
15	H2    -1.5606     1.5444    -0.1182	H	1	noname	0.0647
16	H3     1.7913    -3.4056     0.5664	H	1	noname	0.0623
17	H4     3.1949    -1.3021     0.6132	H	1	noname	0.0637
18	H5     2.0887     4.2640     0.0616	H	1	noname	0.2870
19	H6     0.9421     5.5852     0.0616	H	1	noname	0.2870
20	H7    -1.2578     5.1779    -0.0281	H	1	noname	0.1297
21	H8    -1.8291     3.5244    -0.0281	H	1	noname	0.1297
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	3	6	1
6	4	7	2
7	5	8	1
8	5	9	2
9	6	10	2
10	7	9	1
11	8	10	1
12	10	11	1
13	11	12	2
14	11	13	1
15	4	14	1
16	6	15	1
17	7	16	1
18	9	17	1
19	12	18	1
20	12	19	1
21	13	20	1
22	13	21	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1