@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443949
20 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     4.0436    -5.6816     1.9773	O.3	1	noname	-0.3637
2	C1     4.7375    -4.7916     2.7303	C.2	1	noname	0.0489
3	C2     3.1926    -4.9346     1.2284	C.2	1	noname	0.0979
4	C3     5.7454    -4.9875     3.6823	C.2	1	noname	0.0910
5	C4     4.3375    -3.4846     2.4684	C.2	1	noname	0.1139
6	C5     3.3475    -3.5756     1.5054	C.2	1	noname	0.1030
7	C6     2.2446    -5.3385     0.2775	C.2	1	noname	0.0219
8	N1     6.2773    -3.8996     4.2973	N.2	1	noname	-0.2174
9	N2     6.1843    -6.2144     3.9893	N.3	1	noname	-0.0997
10	N3     4.8874    -2.4217     3.0984	N.2	1	noname	-0.2184
11	N4     2.6035    -2.6316     0.8785	N.2	1	noname	-0.2134
12	C7     1.4757    -4.3525    -0.3703	C.2	1	noname	-0.0070
13	C8     5.8643    -2.6326     4.0193	C.2	1	noname	0.0635
14	C9     1.6755    -2.9936    -0.0493	C.2	1	noname	0.0087
15	H1     2.1156    -6.3274     0.0606	H	1	noname	0.0651
16	H2     6.8833    -6.3243     4.6523	H	1	noname	0.1258
17	H3     5.8033    -6.9903     3.5504	H	1	noname	0.1258
18	H4     0.7787    -4.6195    -1.0652	H	1	noname	0.0639
19	H5     6.2882    -1.8406     4.5034	H	1	noname	0.1062
20	H6     1.1205    -2.2746    -0.5162	H	1	noname	0.0839
@<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	8	1
8	4	9	1
9	5	10	2
10	5	6	1
11	6	11	1
12	7	12	2
13	7	15	1
14	8	13	2
15	9	16	1
16	9	17	1
17	10	13	1
18	11	14	2
19	12	14	1
20	12	18	1
21	13	19	1
22	14	20	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1