@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3968
35 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -6.0705     0.5346    -4.1931	S.2	1	noname	-0.1162
2	C1    -5.6406     0.7636    -2.5331	C.2	1	noname	0.0685
3	N1    -5.3037    -0.2432    -1.7091	N.3	1	noname	-0.1742
4	C2    -5.6046     2.0805    -1.8601	C.3	1	noname	0.0436
5	C3    -5.0297     0.2478    -0.5001	C.2	1	noname	-0.0157
6	C4    -5.1907     1.6326    -0.5202	C.2	1	noname	-0.0280
7	C5    -6.9966     2.7655    -1.8561	C.3	1	noname	-0.0282
8	C6    -4.5737     3.0355    -2.5150	C.3	1	noname	-0.0282
9	C7    -4.6378    -0.4260     0.6668	C.2	1	noname	-0.0377
10	C8    -4.9637     2.3946     0.6397	C.2	1	noname	-0.0469
11	C9    -8.1356     1.9206    -1.2421	C.3	1	noname	0.0347
12	C10    -3.1308     2.4866    -2.5850	C.3	1	noname	0.0347
13	C11    -4.4078     0.3309     1.8328	C.2	1	noname	-0.0546
14	C12    -4.5708     1.7317     1.8196	C.2	1	noname	-0.0629
15	C13    -9.3765     2.6446    -1.2690	C.2	1	noname	0.1348
16	C14    -2.2529     3.4406    -3.2039	C.2	1	noname	0.1348
17	O1    -9.9566     2.9247    -0.2330	O.2	1	noname	-0.2559
18	O2    -9.9096     3.0076    -2.4179	O.3	1	noname	-0.2189
19	O3    -1.6640     3.1687    -4.2369	O.2	1	noname	-0.2559
20	O4    -2.0640     4.6236    -2.6529	O.3	1	noname	-0.2189
21	H1    -5.2677    -1.1791    -1.9581	H	1	noname	0.1347
22	H2    -7.2646     3.0086    -2.8860	H	1	noname	0.0285
23	H3    -6.9217     3.7005    -1.2981	H	1	noname	0.0285
24	H4    -4.9057     3.2596    -3.5320	H	1	noname	0.0285
25	H5    -4.5608     3.9705    -1.9520	H	1	noname	0.0285
26	H6    -4.5218    -1.4400     0.6708	H	1	noname	0.0639
27	H7    -5.0828     3.4076     0.6267	H	1	noname	0.0626
28	H8    -8.2626     0.9997    -1.8110	H	1	noname	0.0373
29	H9    -7.8917     1.6687    -0.2091	H	1	noname	0.0373
30	H10    -2.7619     2.2827    -1.5800	H	1	noname	0.0373
31	H11    -3.1179     1.5607    -3.1619	H	1	noname	0.0373
32	H12    -4.1229    -0.1389     2.6928	H	1	noname	0.0623
33	H13    -4.4029     2.2698     2.6706	H	1	noname	0.0622
34	H14   -10.7565     3.4907    -2.3229	H	1	noname	0.2213
35	H15    -1.4461     5.1946    -3.1549	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	3	21	1
6	4	6	1
7	4	7	1
8	4	8	1
9	5	9	1
10	5	6	2
11	6	10	1
12	7	11	1
13	7	22	1
14	7	23	1
15	8	12	1
16	8	24	1
17	8	25	1
18	9	13	2
19	9	26	1
20	10	14	2
21	10	27	1
22	11	15	1
23	11	28	1
24	11	29	1
25	12	16	1
26	12	30	1
27	12	31	1
28	13	14	1
29	13	32	1
30	14	33	1
31	15	17	2
32	15	18	1
33	16	19	2
34	16	20	1
35	18	34	1
36	20	35	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1