@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4046
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.3135    -1.0673     1.6903	S.3	1	noname	-0.0982
2	C1     0.6675    -0.6712     1.3153	C.2	1	noname	-0.0200
3	C2     2.4195    -0.5352     3.4083	C.3	1	noname	-0.0124
4	N1    -0.3945    -1.3582     1.7874	N.3	1	noname	-0.0089
5	C3     0.2374     0.3867     0.5024	C.2	1	noname	0.0270
6	C4    -1.5115    -0.7791     1.3144	C.2	1	noname	-0.0702
7	C5    -0.3515    -2.5091     2.6244	C.3	1	noname	-0.0546
8	C6    -1.1576     0.3058     0.5125	C.2	1	noname	-0.0067
9	C7     1.0434     1.3328    -0.1724	C.2	1	noname	0.0998
10	C8    -2.8595    -1.1231     1.5195	C.2	1	noname	-0.0420
11	C9    -2.1496     1.0868    -0.1124	C.2	1	noname	-0.0325
12	O1     0.4923     2.2308    -0.8484	O.2	1	noname	-0.2739
13	N2     2.4003     1.2858    -0.0734	N.3	1	noname	-0.1377
14	C10    -3.8566    -0.3480     0.8966	C.2	1	noname	-0.0508
15	C11    -3.5037     0.7498     0.0856	C.2	1	noname	-0.0529
16	C12     3.2982     2.1259    -0.6543	C.2	1	noname	-0.0222
17	C13     4.4702     2.4179     0.0706	C.2	1	noname	-0.0361
18	C14     3.1422     2.6669    -1.9493	C.2	1	noname	-0.0361
19	C15     5.4571     3.2580    -0.4732	C.2	1	noname	-0.0544
20	C16     4.1282     3.5079    -2.4952	C.2	1	noname	-0.0544
21	C17     5.2850     3.8050    -1.7552	C.2	1	noname	-0.0620
22	H1     1.7034    -1.0882     4.0163	H	1	noname	0.0348
23	H2     2.2024     0.5317     3.4744	H	1	noname	0.0348
24	H3     3.4264    -0.7212     3.7803	H	1	noname	0.0348
25	H4    -0.8656    -3.3371     2.1345	H	1	noname	0.0436
26	H5    -0.8496    -2.2911     3.5715	H	1	noname	0.0436
27	H6     0.6743    -2.8141     2.8305	H	1	noname	0.0436
28	H7    -3.1116    -1.9180     2.1066	H	1	noname	0.0642
29	H8    -1.9036     1.8829    -0.7003	H	1	noname	0.0629
30	H9     2.7703     0.6079     0.5075	H	1	noname	0.1374
31	H10    -4.8407    -0.5830     1.0326	H	1	noname	0.0623
32	H11    -4.2337     1.3049    -0.3613	H	1	noname	0.0622
33	H12     4.6071     2.0230     1.0017	H	1	noname	0.0639
34	H13     2.3142     2.4480    -2.5032	H	1	noname	0.0639
35	H14     6.3000     3.4680     0.0617	H	1	noname	0.0623
36	H15     4.0051     3.8990    -3.4292	H	1	noname	0.0623
37	H16     6.0010     4.4150    -2.1511	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	1
4	2	5	2
5	3	22	1
6	3	23	1
7	3	24	1
8	4	6	1
9	4	7	1
10	5	8	1
11	5	9	1
12	6	10	1
13	6	8	2
14	7	25	1
15	7	26	1
16	7	27	1
17	8	11	1
18	9	12	2
19	9	13	1
20	10	14	2
21	10	28	1
22	11	15	2
23	11	29	1
24	13	16	1
25	13	30	1
26	14	15	1
27	14	31	1
28	15	32	1
29	16	17	2
30	16	18	1
31	17	19	1
32	17	33	1
33	18	20	2
34	18	34	1
35	19	21	2
36	19	35	1
37	20	21	1
38	20	36	1
39	21	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1