@<TRIPOS>MOLECULE
DB02122
23 23 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1    -3.3996    -3.0240     0.4301	I	1	noname	-0.0763
2	C1    -1.5181    -2.7232    -0.4992	C.3	1	noname	0.0738
3	C2    -0.7339    -1.7739     0.2854	C.2	1	noname	0.1338
4	O1    -0.4458    -2.0329     1.4739	O.2	1	noname	-0.2727
5	N1    -0.3231    -0.6250    -0.2685	N.3	1	noname	-0.1367
6	C3     0.3966     0.2462     0.4516	C.2	1	noname	-0.0092
7	C4     1.2311    -0.2114     1.4646	C.2	1	noname	-0.0023
8	C5     0.3086     1.6077     0.1855	C.2	1	noname	-0.0128
9	C6     1.9776     0.6924     2.2116	C.2	1	noname	-0.0256
10	C7     1.0551     2.5115     0.9325	C.2	1	noname	-0.0411
11	C8     1.8896     2.0538     1.9455	C.2	1	noname	-0.0271
12	B1     2.9202     0.1754     3.3558	B	1	noname	0.1148
13	O2     2.0903    -0.5719     4.4016	O.3	1	noname	-0.2910
14	O3     3.9679    -0.7704     2.7652	O.3	1	noname	-0.2910
15	H1    -0.8764    -3.6020    -0.4350	H	1	noname	0.0473
16	H2    -1.5997    -2.1755    -1.4380	H	1	noname	0.0473
17	H3    -0.5559    -0.4158    -1.2288	H	1	noname	0.1371
18	H4     1.3000    -1.2790     1.6733	H	1	noname	0.0635
19	H5    -0.3458     1.9666    -0.6089	H	1	noname	0.0639
20	H6     0.9861     3.5791     0.7239	H	1	noname	0.0623
21	H7     2.4750     2.7625     2.5313	H	1	noname	0.0618
22	H8     2.3764    -0.3142     5.2810	H	1	noname	0.1901
23	H9     4.4463    -1.2023     3.4767	H	1	noname	0.1901
@<TRIPOS>BOND
1	1	2	1
2	2	3	1
3	3	4	2
4	3	5	1
5	5	6	1
6	6	7	2
7	6	8	1
8	7	9	1
9	8	10	2
10	9	11	2
11	9	12	1
12	10	11	1
13	12	13	1
14	12	14	1
15	2	15	1
16	2	16	1
17	5	17	1
18	7	18	1
19	8	19	1
20	10	20	1
21	11	21	1
22	13	22	1
23	14	23	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1