@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3533
36 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	I1     3.9995     4.7117     5.6025	I	1	noname	-0.0442
2	C1     3.3264     4.9368     3.6785	C.2	1	noname	-0.0270
3	C2     2.2374     4.1749     3.2205	C.2	1	noname	-0.0339
4	C3     3.9514     5.8569     2.8185	C.2	1	noname	-0.0586
5	C4     1.7723     4.3159     1.8955	C.2	1	noname	-0.0237
6	C5     3.4823     6.0169     1.5036	C.2	1	noname	-0.0552
7	N1     0.7072     3.6299     1.4046	N.3	1	noname	0.0046
8	C6     2.3943     5.2530     1.0475	C.2	1	noname	-0.0554
9	C7     0.4372     2.3059     1.5776	C.2	1	noname	0.0373
10	N2     1.2741     1.5100     2.2937	N.2	1	noname	-0.2424
11	C8    -0.7158     1.7350     0.9956	C.2	1	noname	-0.0127
12	C9     1.0491     0.1901     2.4808	C.2	1	noname	0.0406
13	C10    -0.9299     0.3500     1.2047	C.2	1	noname	0.0462
14	C11    -1.6529     2.4660     0.2337	C.2	1	noname	0.0264
15	N3    -0.0499    -0.3758     1.9338	N.2	1	noname	-0.2520
16	C12    -2.0550    -0.2838     0.6487	C.2	1	noname	0.0378
17	C13    -2.7840     1.8341    -0.3102	C.2	1	noname	0.0453
18	C14    -2.9750     0.4481    -0.1212	C.2	1	noname	0.0600
19	O1    -3.6591     2.6012    -1.0162	O.3	1	noname	-0.2654
20	O2    -4.0331    -0.2248    -0.6511	O.3	1	noname	-0.2629
21	C15    -4.9962     2.7553    -0.5331	C.3	1	noname	0.0424
22	C16    -4.1902    -0.2727    -2.0721	C.3	1	noname	0.0424
23	H1     1.7803     3.5209     3.8566	H	1	noname	0.0650
24	H2     4.7413     6.4119     3.1476	H	1	noname	0.0633
25	H3     3.9303     6.6890     0.8806	H	1	noname	0.0623
26	H4     0.1021     4.1270     0.8336	H	1	noname	0.1357
27	H5     2.0592     5.3781     0.0916	H	1	noname	0.0639
28	H6     1.7010    -0.3718     3.0269	H	1	noname	0.1062
29	H7    -1.5250     3.4671     0.0777	H	1	noname	0.0659
30	H8    -2.2000    -1.2828     0.7958	H	1	noname	0.0674
31	H9    -5.5332     3.4304    -1.1990	H	1	noname	0.0535
32	H10    -5.5153     1.7973    -0.5110	H	1	noname	0.0535
33	H11    -4.9853     3.1843     0.4699	H	1	noname	0.0535
34	H12    -5.0583    -0.8876    -2.3080	H	1	noname	0.0535
35	H13    -4.3482     0.7253    -2.4821	H	1	noname	0.0535
36	H14    -3.3072    -0.7176    -2.5340	H	1	noname	0.0535
@<TRIPOS>BOND
1	1	2	1
2	2	3	2
3	2	4	1
4	3	5	1
5	3	23	1
6	4	6	2
7	4	24	1
8	5	7	1
9	5	8	2
10	6	8	1
11	6	25	1
12	7	9	1
13	7	26	1
14	8	27	1
15	9	10	2
16	9	11	1
17	10	12	1
18	11	13	1
19	11	14	2
20	12	15	2
21	12	28	1
22	13	16	2
23	13	15	1
24	14	17	1
25	14	29	1
26	16	18	1
27	16	30	1
28	17	19	1
29	17	18	2
30	18	20	1
31	19	21	1
32	20	22	1
33	21	31	1
34	21	32	1
35	21	33	1
36	22	34	1
37	22	35	1
38	22	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1