@<TRIPOS>MOLECULE
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4045
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -0.5329    -2.6667    -0.0888	S.2	1	noname	-0.1114
2	C1    -1.2799    -1.1437     0.2632	C.2	1	noname	0.0760
3	N1    -1.8419    -0.3467    -0.6736	N.3	1	noname	-0.1655
4	C2    -1.3450    -0.5787     1.6261	C.3	1	noname	0.1134
5	C3    -2.2940     0.7642    -0.0706	C.2	1	noname	-0.0121
6	C4    -1.9310    -0.6266    -2.0665	C.3	1	noname	-0.0028
7	C5    -2.0240     0.6882     1.2962	C.2	1	noname	-0.0231
8	C6    -2.1140    -1.4786     2.5201	C.2	1	noname	0.1374
9	C7     0.0738    -0.3146     2.1832	C.3	1	noname	-0.0410
10	C8    -2.9360     1.8872    -0.6216	C.2	1	noname	-0.0357
11	C9    -2.3850     1.7432     2.1552	C.2	1	noname	-0.0442
12	O1    -3.2079    -1.1126     3.0101	O.2	1	noname	-0.2702
13	N2    -1.6040    -2.7115     2.7852	N.3	1	noname	-0.1363
14	C10    -3.3040     2.9432     0.2333	C.2	1	noname	-0.0541
15	C11    -3.0300     2.8722     1.6143	C.2	1	noname	-0.0617
16	C12    -2.1531    -3.6764     3.5692	C.2	1	noname	-0.0224
17	C13    -1.9641    -5.0153     3.1752	C.2	1	noname	-0.0364
18	C14    -2.8521    -3.4074     4.7672	C.2	1	noname	-0.0364
19	C15    -2.4862    -6.0681     3.9462	C.2	1	noname	-0.0545
20	C16    -3.3761    -4.4593     5.5382	C.2	1	noname	-0.0545
21	C17    -3.1952    -5.7901     5.1262	C.2	1	noname	-0.0622
22	H1    -1.4070     0.1463    -2.6304	H	1	noname	0.0402
23	H2    -2.9790    -0.6416    -2.3704	H	1	noname	0.0402
24	H3    -1.4861    -1.5936    -2.3045	H	1	noname	0.0402
25	H4     0.6227    -1.2535     2.2802	H	1	noname	0.0248
26	H5     0.6317     0.3453     1.5163	H	1	noname	0.0248
27	H6     0.0068     0.1543     3.1662	H	1	noname	0.0248
28	H7    -3.1310     1.9372    -1.6215	H	1	noname	0.0639
29	H8    -2.1861     1.6882     3.1542	H	1	noname	0.0626
30	H9    -0.7851    -2.9434     2.3202	H	1	noname	0.1371
31	H10    -3.7710     3.7662    -0.1495	H	1	noname	0.0623
32	H11    -3.3001     3.6432     2.2263	H	1	noname	0.0622
33	H12    -1.4482    -5.2282     2.3203	H	1	noname	0.0639
34	H13    -2.9791    -2.4464     5.0852	H	1	noname	0.0639
35	H14    -2.3502    -7.0351     3.6483	H	1	noname	0.0623
36	H15    -3.8851    -4.2562     6.3992	H	1	noname	0.0623
37	H16    -3.5752    -6.5540     5.6862	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	3	6	1
6	4	7	1
7	4	8	1
8	4	9	1
9	5	10	1
10	5	7	2
11	6	22	1
12	6	23	1
13	6	24	1
14	7	11	1
15	8	12	2
16	8	13	1
17	9	25	1
18	9	26	1
19	9	27	1
20	10	14	2
21	10	28	1
22	11	15	2
23	11	29	1
24	13	16	1
25	13	30	1
26	14	15	1
27	14	31	1
28	15	32	1
29	16	17	2
30	16	18	1
31	17	19	1
32	17	33	1
33	18	20	2
34	18	34	1
35	19	21	2
36	19	35	1
37	20	21	1
38	20	36	1
39	21	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1