@<TRIPOS>MOLECULE
71587389
23 23 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1     1.6811     4.5208     0.8875	I	1	noname	-0.0443
2	O1     0.0843    -1.8141    -2.9980	O.3	1	noname	-0.2139
3	O2     1.0824    -1.2720    -1.0532	O.2	1	noname	-0.2495
4	N1    -1.8874    -2.8081    -1.0859	N.3	1	noname	-0.3191
5	C1    -1.0373    -1.1369     0.4805	C.3	1	noname	-0.0030
6	C2    -1.2556    -1.4931    -0.9913	C.3	1	noname	0.0953
7	C3    -0.4063     0.1764     0.5750	C.2	1	noname	-0.0515
8	C4     0.9796     0.2824     0.5846	C.2	1	noname	-0.0488
9	C5    -1.1915     1.3205     0.6554	C.2	1	noname	-0.0488
10	C6     0.0307    -1.5204    -1.6814	C.2	1	noname	0.1438
11	C7     1.5804     1.5327     0.6745	C.2	1	noname	-0.0356
12	C8    -0.5907     2.5708     0.7453	C.2	1	noname	-0.0356
13	C9     0.7952     2.6769     0.7549	C.2	1	noname	-0.0254
14	H1    -1.9976    -1.1164     0.9957	H	1	noname	0.0337
15	H2    -0.3925    -1.8839     0.9434	H	1	noname	0.0337
16	H3    -1.9004    -0.7460    -1.4542	H	1	noname	0.0575
17	H4     1.5558    -0.5572     0.5256	H	1	noname	0.0625
18	H5    -2.2085     1.2427     0.6483	H	1	noname	0.0625
19	H6    -2.7879    -2.7889    -0.6029	H	1	noname	0.1191
20	H7    -2.0333    -3.0460    -2.0691	H	1	noname	0.1191
21	H8     2.5974     1.6105     0.6815	H	1	noname	0.0633
22	H9    -1.1669     3.4104     0.8043	H	1	noname	0.0633
23	H10     0.7932    -1.4324    -3.5567	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	13	1
2	2	10	1
3	2	23	1
4	3	10	2
5	6	4	1
6	4	19	1
7	4	20	1
8	5	6	1
9	5	7	1
10	5	14	1
11	5	15	1
12	6	10	1
13	6	16	1
14	7	8	2
15	7	9	1
16	8	11	1
17	8	17	1
18	9	12	2
19	9	18	1
20	11	13	2
21	11	21	1
22	12	13	1
23	12	22	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1