@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4014
27 28 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -4.4850     0.8062    -4.3053	S.2	1	noname	-0.1175
2	C1    -4.2140     1.0343    -2.6112	C.2	1	noname	0.0669
3	N1    -3.9701     0.0133    -1.7722	N.3	1	noname	-0.1750
4	C2    -4.1751     2.3464    -1.9332	C.3	1	noname	0.0318
5	C3    -3.7341     0.4934    -0.5511	C.2	1	noname	-0.0166
6	C4    -3.8321     1.8824    -0.5831	C.2	1	noname	-0.0293
7	C5    -5.5202     3.1084    -1.9611	C.3	1	noname	-0.0321
8	C6    -3.4132    -0.1924     0.6299	C.2	1	noname	-0.0379
9	C7    -3.6042     2.6405     0.5789	C.2	1	noname	-0.0478
10	C8    -5.8023     3.7275    -3.3441	C.3	1	noname	0.0219
11	C9    -3.1882     0.5595     1.8000	C.2	1	noname	-0.0547
12	C10    -3.2823     1.9675     1.7750	C.2	1	noname	-0.0631
13	C11    -7.0204     4.5456    -3.3230	C.2	1	noname	0.0325
14	O1    -7.0944     5.5457    -2.5780	O.2	1	noname	-0.2985
15	N2    -8.0674     4.2386    -4.0990	N.3	1	noname	-0.0909
16	H1    -3.9391    -0.9225    -2.0231	H	1	noname	0.1347
17	H2    -3.3711     2.9624    -2.3381	H	1	noname	0.0422
18	H3    -6.3372     2.4355    -1.6880	H	1	noname	0.0282
19	H4    -5.4772     3.9165    -1.2281	H	1	noname	0.0282
20	H5    -3.3412    -1.2094     0.6420	H	1	noname	0.0639
21	H6    -3.6713     3.6586     0.5580	H	1	noname	0.0626
22	H7    -4.9623     4.3596    -3.6340	H	1	noname	0.0361
23	H8    -5.9163     2.9335    -4.0820	H	1	noname	0.0361
24	H9    -2.9523     0.0836     2.6711	H	1	noname	0.0623
25	H10    -3.1143     2.5026     2.6281	H	1	noname	0.0622
26	H11    -8.8635     4.7917    -4.0709	H	1	noname	0.1271
27	H12    -8.0305     3.4677    -4.6850	H	1	noname	0.1271
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	3	16	1
6	4	6	1
7	4	7	1
8	4	17	1
9	5	8	1
10	5	6	2
11	6	9	1
12	7	10	1
13	7	18	1
14	7	19	1
15	8	11	2
16	8	20	1
17	9	12	2
18	9	21	1
19	10	13	1
20	10	22	1
21	10	23	1
22	11	12	1
23	11	24	1
24	12	25	1
25	13	14	2
26	13	15	1
27	15	26	1
28	15	27	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1