@<TRIPOS>MOLECULE
72941473
22 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1     3.0386    -1.3808     0.5884	I	1	noname	-0.0434
2	O1    -1.9868    -1.1028    -0.1218	O.2	1	noname	-0.2944
3	O2     1.6816    -5.3370    -0.3233	O.3	1	noname	-0.2148
4	O3    -0.1451    -4.4961    -1.3376	O.2	1	noname	-0.2506
5	N1    -0.5662    -2.5934     0.3311	N.3	1	noname	-0.0699
6	C1     0.1192    -0.1147    -0.0214	C.2	1	noname	0.0122
7	C2    -0.7590    -1.2717     0.0697	C.2	1	noname	0.0200
8	C3     1.5545    -0.0149     0.1494	C.2	1	noname	0.0145
9	C4    -0.5298     1.1301    -0.3291	C.2	1	noname	-0.0120
10	C5     0.5483    -3.4012     0.6219	C.3	1	noname	0.0891
11	C6     2.2224     1.2261     0.0156	C.2	1	noname	-0.0223
12	C7     0.1479     2.3586    -0.4594	C.2	1	noname	-0.0443
13	C8     1.5315     2.3970    -0.2844	C.2	1	noname	-0.0386
14	C9     0.6763    -4.4390    -0.3970	C.2	1	noname	0.1423
15	H1    -1.5410     1.2028    -0.4750	H	1	noname	0.0631
16	H2    -1.3941    -3.0985     0.3125	H	1	noname	0.1319
17	H3     0.4154    -3.8657     1.5990	H	1	noname	0.0541
18	H4     1.4493    -2.7877     0.6307	H	1	noname	0.0541
19	H5     3.2492     1.3244     0.1330	H	1	noname	0.0633
20	H6    -0.3571     3.2296    -0.6813	H	1	noname	0.0622
21	H7     2.0559     3.2688    -0.3711	H	1	noname	0.0622
22	H8     2.0513    -5.7270    -1.1428	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	8	1
2	2	7	2
3	3	14	1
4	3	22	1
5	4	14	2
6	5	7	1
7	5	10	1
8	5	16	1
9	6	7	1
10	6	8	1
11	6	9	2
12	8	11	2
13	9	12	1
14	9	15	1
15	10	14	1
16	10	17	1
17	10	18	1
18	11	13	1
19	11	19	1
20	12	13	2
21	12	20	1
22	13	21	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1