@<TRIPOS>MOLECULE
DB02598
36 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1     4.4503     1.2790    -0.1565	I	1	noname	-0.0414
2	C1     2.4408     1.3843     0.2347	C.2	1	noname	0.0096
3	C2     1.7058     0.2184     0.4151	C.2	1	noname	0.0456
4	C3     1.8131     2.6216     0.3195	C.2	1	noname	-0.0204
5	O1     2.3153    -0.9834     0.3327	O.3	1	noname	-0.2738
6	C4     0.3432     0.2898     0.6804	C.2	1	noname	0.0096
7	C5     0.4506     2.6931     0.5848	C.2	1	noname	-0.0514
8	I2    -0.7408    -1.4297     0.9465	I	1	noname	-0.0414
9	C6    -0.2844     1.5271     0.7652	C.2	1	noname	-0.0204
10	C7    -0.2087     3.9927     0.6739	C.3	1	noname	-0.0034
11	C8    -0.7166     4.4028    -0.7098	C.3	1	noname	0.0917
12	N1    -1.3533     5.6580    -0.6238	N.3	1	noname	-0.0729
13	C9    -1.6680     3.4067    -1.1939	C.2	1	noname	0.0489
14	C10    -0.8919     6.6936    -1.3380	C.2	1	noname	0.0390
15	O2    -1.4393     2.7883    -2.2558	O.2	1	noname	-0.2900
16	N2    -2.7864     3.1555    -0.4998	N.3	1	noname	-0.0675
17	O3    -1.4563     7.8063    -1.2617	O.2	1	noname	-0.2972
18	C11     0.2700     6.5224    -2.2053	C.3	1	noname	0.0095
19	C12    -3.7052     2.1936    -0.9673	C.3	1	noname	0.0888
20	C13    -4.8310     2.1058    -0.0419	C.2	1	noname	0.1423
21	O4    -5.0896     1.0231     0.5268	O.2	1	noname	-0.2506
22	O5    -5.5927     3.1939     0.1996	O.3	1	noname	-0.2148
23	H1     2.3895     3.5359     0.1781	H	1	noname	0.0637
24	H2     2.4848    -1.3175     1.2166	H	1	noname	0.2182
25	H3    -1.3529     1.5831     0.9732	H	1	noname	0.0637
26	H4    -1.0788     3.8442     1.3134	H	1	noname	0.0337
27	H5     0.5660     4.7025     0.9639	H	1	noname	0.0337
28	H6     0.0842     4.5148    -1.4407	H	1	noname	0.0569
29	H7    -2.1591     5.8190    -0.0365	H	1	noname	0.1318
30	H8    -2.9329     3.6771     0.3526	H	1	noname	0.1316
31	H9     1.1631     6.3907    -1.5945	H	1	noname	0.0324
32	H10     0.1274     5.6438    -2.8345	H	1	noname	0.0324
33	H11     0.3869     7.4047    -2.8345	H	1	noname	0.0324
34	H12    -4.0900     2.5757    -1.9128	H	1	noname	0.0541
35	H13    -3.1842     1.2366    -0.9378	H	1	noname	0.0541
36	H14    -5.6804     3.3192     1.1474	H	1	noname	0.2213
@<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	6	8	1
8	6	9	2
9	7	10	1
10	7	9	1
11	10	11	1
12	11	12	1
13	11	13	1
14	12	14	1
15	13	15	2
16	13	16	1
17	14	17	2
18	14	18	1
19	16	19	1
20	19	20	1
21	20	21	2
22	20	22	1
23	4	23	1
24	5	24	1
25	9	25	1
26	10	26	1
27	10	27	1
28	11	28	1
29	12	29	1
30	16	30	1
31	18	31	1
32	18	32	1
33	18	33	1
34	19	34	1
35	19	35	1
36	22	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1