@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439712
27 28 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     9.1368    -5.3154     1.5925	S.3	1	noname	-0.1338
2	C1     9.4268    -3.7845     0.8217	C.2	1	noname	0.1154
3	C2     8.5918    -4.4054     2.9565	C.2	1	noname	0.0597
4	N1     9.1317    -2.6965     1.5526	N.2	1	noname	-0.1876
5	N2     9.9127    -3.6374    -0.4291	N.3	1	noname	-0.0935
6	C3     8.6598    -3.0275     2.7596	C.2	1	noname	0.0493
7	C4     8.1158    -4.9344     4.1665	C.2	1	noname	0.0374
8	C5    10.2427    -4.6493    -1.2630	C.2	1	noname	0.1372
9	C6     8.2527    -2.1405     3.7676	C.2	1	noname	0.0076
10	C7     7.6958    -4.0614     5.1995	C.2	1	noname	0.0104
11	O1    10.1276    -5.8552    -0.9490	O.2	1	noname	-0.2752
12	C8    10.7586    -4.3363    -2.5959	C.3	1	noname	0.0099
13	C9     7.7717    -2.6634     4.9835	C.2	1	noname	0.0075
14	C10     7.2068    -4.5713     6.4244	C.2	1	noname	0.0884
15	O2     7.1387    -5.8082     6.6195	O.2	1	noname	-0.2584
16	O3     6.8017    -3.7183     7.4094	O.3	1	noname	-0.2099
17	C11     6.2957    -4.2402     8.6404	C.3	1	noname	0.0457
18	H1    10.0327    -2.7325    -0.7540	H	1	noname	0.1394
19	H2     8.0758    -5.9473     4.2875	H	1	noname	0.0646
20	H3     8.3037    -1.1325     3.6206	H	1	noname	0.0646
21	H4    10.8045    -3.2563    -2.7438	H	1	noname	0.0324
22	H5    11.7585    -4.7552    -2.7038	H	1	noname	0.0324
23	H6    10.1026    -4.7732    -3.3488	H	1	noname	0.0324
24	H7     7.4747    -2.0114     5.7115	H	1	noname	0.0631
25	H8     6.0267    -3.4102     9.2944	H	1	noname	0.0536
26	H9     5.4087    -4.8482     8.4544	H	1	noname	0.0536
27	H10     7.0566    -4.8482     9.1324	H	1	noname	0.0536
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	2
4	2	5	1
5	3	6	2
6	3	7	1
7	4	6	1
8	5	8	1
9	5	18	1
10	6	9	1
11	7	10	2
12	7	19	1
13	8	11	2
14	8	12	1
15	9	13	2
16	9	20	1
17	10	14	1
18	10	13	1
19	12	21	1
20	12	22	1
21	12	23	1
22	13	24	1
23	14	15	2
24	14	16	1
25	16	17	1
26	17	25	1
27	17	26	1
28	17	27	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1