@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444453
36 37 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     7.7066    -9.1449     1.1623	S.3	1	noname	-0.1441
2	C1     6.3425    -8.1168     0.8654	C.2	1	noname	0.1268
3	C2     8.7076    -7.7648     0.8684	C.2	1	noname	0.0675
4	N1     6.6495    -6.8467     0.5704	N.2	1	noname	-0.1841
5	N2     5.0524    -8.5098     0.9144	N.3	1	noname	-0.0921
6	C3    10.1026    -7.8568     0.9434	C.2	1	noname	0.1672
7	C4     7.9695    -6.6207     0.5644	C.2	1	noname	0.0816
8	C5     4.6274    -9.7608     1.2005	C.2	1	noname	0.1373
9	O1    10.7726    -8.9908     1.2425	O.3	1	noname	-0.2843
10	N3    10.9796    -6.8657     0.7405	N.2	1	noname	-0.1342
11	C6     8.5235    -5.2956     0.2634	C.3	1	noname	0.0488
12	O2     5.4114   -10.7039     1.4525	O.2	1	noname	-0.2752
13	C7     3.1913   -10.0398     1.2205	C.3	1	noname	0.0099
14	N4    12.0456    -8.7177     1.2275	N.2	1	noname	-0.1236
15	C8    12.1876    -7.4186     0.9215	C.2	1	noname	0.1299
16	C9    13.4836    -6.7166     0.8055	C.3	1	noname	0.1144
17	C10    13.2666    -5.2315     0.4336	C.3	1	noname	0.0555
18	C11    14.2326    -6.7965     2.1536	C.3	1	noname	-0.0504
19	C12    14.3376    -7.3935    -0.2863	C.3	1	noname	-0.0504
20	O3    14.5086    -4.5464     0.3216	O.3	1	noname	-0.3952
21	H1     4.3774    -7.8387     0.7294	H	1	noname	0.1394
22	H2     7.7144    -4.5925     0.0644	H	1	noname	0.0296
23	H3     9.1045    -4.9365     1.1145	H	1	noname	0.0296
24	H4     9.1665    -5.3555    -0.6155	H	1	noname	0.0296
25	H5     2.6232    -9.1377     0.9896	H	1	noname	0.0324
26	H6     2.9622   -10.8078     0.4815	H	1	noname	0.0324
27	H7     2.9072   -10.3977     2.2106	H	1	noname	0.0324
28	H8    12.6665    -4.7404     1.2017	H	1	noname	0.0573
29	H9    12.7445    -5.1614    -0.5213	H	1	noname	0.0573
30	H10    15.1946    -6.2904     2.0707	H	1	noname	0.0241
31	H11    13.6466    -6.3145     2.9377	H	1	noname	0.0241
32	H12    14.4076    -7.8385     2.4277	H	1	noname	0.0241
33	H13    15.2986    -6.8845    -0.3723	H	1	noname	0.0241
34	H14    14.5166    -8.4395    -0.0323	H	1	noname	0.0241
35	H15    13.8256    -7.3425    -1.2493	H	1	noname	0.0241
36	H16    14.4286    -3.5983     0.0877	H	1	noname	0.2100
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	2
4	2	5	1
5	3	6	1
6	3	7	2
7	4	7	1
8	5	8	1
9	5	21	1
10	6	9	1
11	6	10	2
12	7	11	1
13	8	12	2
14	8	13	1
15	9	14	1
16	10	15	1
17	11	22	1
18	11	23	1
19	11	24	1
20	13	25	1
21	13	26	1
22	13	27	1
23	14	15	2
24	15	16	1
25	16	17	1
26	16	18	1
27	16	19	1
28	17	20	1
29	17	28	1
30	17	29	1
31	18	30	1
32	18	31	1
33	18	32	1
34	19	33	1
35	19	34	1
36	19	35	1
37	20	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1