@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441152
36 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    13.9463    -3.7417     0.0000	S.3	1	noname	-0.2183
2	C1    13.6743    -5.3436     0.6110	C.2	1	noname	0.0930
3	C2    15.6323    -4.0506     0.2240	C.2	1	noname	0.0048
4	N1    14.7822    -6.0216     0.9461	N.2	1	noname	-0.2209
5	N2    12.4642    -5.9216     0.7621	N.3	1	noname	0.0582
6	C3    15.8972    -5.3126     0.7370	C.2	1	noname	0.0292
7	C4    11.2671    -5.3555     0.4771	C.2	1	noname	0.0540
8	C5    17.2352    -5.8346     1.0281	C.3	1	noname	0.0385
9	N3    11.1471    -4.0914    -0.0107	N.2	1	noname	-0.2468
10	C6    10.0990    -6.1135     0.6952	C.2	1	noname	0.0311
11	C7     9.9560    -3.5143    -0.3067	C.2	1	noname	-0.0181
12	O1    10.1600    -7.3855     1.1723	O.3	1	noname	-0.2604
13	C8     8.8509    -5.5474     0.3883	C.2	1	noname	-0.0130
14	C9     8.7699    -4.2393    -0.1136	C.2	1	noname	-0.0412
15	C10    10.3650    -7.5774     2.5753	C.3	1	noname	0.0786
16	C11    10.5059    -9.0164     2.8524	C.2	1	noname	-0.0434
17	C12     9.5908    -9.6884     3.6884	C.2	1	noname	-0.0497
18	C13    11.5729    -9.7384     2.2784	C.2	1	noname	-0.0497
19	C14     9.7398   -11.0623     3.9455	C.2	1	noname	-0.0585
20	C15    11.7218   -11.1113     2.5355	C.2	1	noname	-0.0585
21	C16    10.8047   -11.7743     3.3696	C.2	1	noname	-0.0611
22	H1    16.3583    -3.3695     0.0010	H	1	noname	0.0759
23	H2    12.4501    -6.8285     1.1062	H	1	noname	0.1382
24	H3    17.4062    -6.7345     0.4381	H	1	noname	0.0296
25	H4    17.3022    -6.0825     2.0882	H	1	noname	0.0296
26	H5    18.0012    -5.0965     0.7852	H	1	noname	0.0296
27	H6     9.9239    -2.5622    -0.6696	H	1	noname	0.0839
28	H7     7.9979    -6.0884     0.5333	H	1	noname	0.0651
29	H8     7.8648    -3.8222    -0.3346	H	1	noname	0.0639
30	H9    11.2729    -7.0663     2.9034	H	1	noname	0.0623
31	H10     9.5159    -7.1603     3.1234	H	1	noname	0.0623
32	H11     8.8137    -9.1793     4.1105	H	1	noname	0.0626
33	H12    12.2408    -9.2633     1.6704	H	1	noname	0.0626
34	H13     9.0737   -11.5423     4.5515	H	1	noname	0.0622
35	H14    12.4948   -11.6283     2.1155	H	1	noname	0.0622
36	H15    10.9137   -12.7712     3.5566	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	2
4	2	5	1
5	3	6	2
6	3	22	1
7	4	6	1
8	5	7	1
9	5	23	1
10	6	8	1
11	7	9	2
12	7	10	1
13	8	24	1
14	8	25	1
15	8	26	1
16	9	11	1
17	10	12	1
18	10	13	2
19	11	14	2
20	11	27	1
21	12	15	1
22	13	14	1
23	13	28	1
24	14	29	1
25	15	16	1
26	15	30	1
27	15	31	1
28	16	17	2
29	16	18	1
30	17	19	1
31	17	32	1
32	18	20	2
33	18	33	1
34	19	21	2
35	19	34	1
36	20	21	1
37	20	35	1
38	21	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1