@<TRIPOS>MOLECULE
50332087
36 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     4.7399    -4.7425     2.2684	S.3	1	noname	-0.1272
2	C1     4.0726    -3.1257     2.0186	C.2	1	noname	0.1407
3	C2     5.0768    -4.6453     3.9942	C.2	1	noname	0.0789
4	N1     3.3894    -2.6995     0.9062	N.3	1	noname	-0.1017
5	C3     4.2417    -2.5420     3.2964	C.2	1	noname	0.1029
6	N2     4.7351    -3.3621     4.2747	N.2	1	noname	-0.1802
7	C4     3.0385    -1.4346     0.5387	C.2	1	noname	0.1366
8	C5     3.9195    -1.2818     3.7008	C.2	1	noname	0.1289
9	O1     3.5438    -0.4384     1.1271	O.2	1	noname	-0.2737
10	C6     2.0145    -1.2255    -0.5387	C.3	1	noname	0.0473
11	O2     2.7991    -0.8023     3.5946	O.2	1	noname	-0.2441
12	O3     4.8900    -0.5201     4.2490	O.3	1	noname	-0.1999
13	C7     1.5830     0.1942    -0.5124	C.2	1	noname	-0.0327
14	C8     4.5964     0.7995     4.6838	C.3	1	noname	0.0457
15	C9     0.5817     0.7500     0.3655	C.2	1	noname	-0.0103
16	C10     2.3529     1.0523    -1.3463	C.2	1	noname	-0.0464
17	C11     0.3804     2.1947     0.3294	C.2	1	noname	-0.0095
18	C12    -0.1773    -0.0507     1.2838	C.2	1	noname	-0.0128
19	C13     2.1779     2.4545    -1.3259	C.2	1	noname	-0.0531
20	C14    -0.6191     2.8003     1.1335	C.2	1	noname	0.0053
21	C15     1.1762     3.0227    -0.5025	C.2	1	noname	-0.0347
22	C16    -1.1561     0.6042     2.0724	C.2	1	noname	-0.0034
23	N3    -1.3359     1.9605     1.9476	N.2	1	noname	-0.2542
24	H1     5.4487    -5.2953     4.7862	H	1	noname	0.0959
25	H2     3.1026    -3.4235     0.2631	H	1	noname	0.1379
26	H3     2.5155    -1.3843    -1.4936	H	1	noname	0.0411
27	H4     1.1428    -1.8241    -0.2744	H	1	noname	0.0411
28	H5     4.5896     0.8299     5.7734	H	1	noname	0.0536
29	H6     5.3558     1.4840     4.3059	H	1	noname	0.0536
30	H7     3.6183     1.0974     4.3059	H	1	noname	0.0536
31	H8     3.0965     0.6243    -2.0185	H	1	noname	0.0625
32	H9    -0.0151    -1.1243     1.3794	H	1	noname	0.0645
33	H10     2.8112     3.0936    -1.9411	H	1	noname	0.0622
34	H11    -0.8284     3.8700     1.1261	H	1	noname	0.0845
35	H12     1.0173     4.1010    -0.5091	H	1	noname	0.0629
36	H13    -1.7774     0.0588     2.7828	H	1	noname	0.0839
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	1
4	2	5	2
5	3	6	2
6	4	7	1
7	5	8	1
8	5	6	1
9	7	9	2
10	7	10	1
11	8	11	2
12	8	12	1
13	10	13	1
14	12	14	1
15	13	15	1
16	13	16	2
17	15	17	1
18	15	18	2
19	16	19	1
20	17	20	2
21	17	21	1
22	18	22	1
23	19	21	2
24	20	23	1
25	22	23	2
26	3	24	1
27	4	25	1
28	10	26	1
29	10	27	1
30	14	28	1
31	14	29	1
32	14	30	1
33	16	31	1
34	18	32	1
35	19	33	1
36	20	34	1
37	21	35	1
38	22	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1