@<TRIPOS>MOLECULE
DB01598
37 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     1.9717    -3.6258     0.7382	S.3	1	noname	-0.1090
2	C1     1.1770    -2.1254     0.6535	C.2	1	noname	0.0242
3	C2     3.1336    -3.6125     2.1129	C.3	1	noname	0.0175
4	C3     1.1945    -1.2853    -0.3708	C.2	1	noname	0.0401
5	C4     0.3820    -1.5491     1.6552	C.3	1	noname	-0.0026
6	C5     3.8489    -4.9629     2.1891	C.3	1	noname	0.0495
7	N1     0.4751    -0.1553    -0.4679	N.3	1	noname	0.0553
8	C6     2.0112    -1.5937    -1.4137	C.2	1	noname	0.1039
9	C7     0.4469    -0.1481     1.0045	C.3	1	noname	0.0406
10	N2     4.7365    -4.9528     3.2393	N.2	1	noname	-0.2775
11	C8    -0.6804     0.7095    -0.2503	C.2	1	noname	0.0773
12	O1     2.0686    -0.8375    -2.4074	O.2	1	noname	-0.2522
13	O2     2.7599    -2.7164    -1.3756	O.3	1	noname	-0.2137
14	C9    -0.7884     0.6965     1.2493	C.3	1	noname	0.0756
15	C10     5.4435    -5.9846     3.4864	C.2	1	noname	-0.0876
16	O3    -1.3919     1.3037    -1.0888	O.2	1	noname	-0.2876
17	C11    -0.5465     2.0798     1.8815	C.3	1	noname	0.0639
18	N3     6.2891    -5.9749     4.4869	N.3	1	noname	-0.1491
19	O4    -1.7884     2.7478     2.0481	O.3	1	noname	-0.3924
20	C12     0.3591     2.9072     0.9671	C.3	1	noname	-0.0381
21	H1     3.9346    -2.9032     1.9047	H	1	noname	0.0403
22	H2     2.5841    -3.5538     3.0524	H	1	noname	0.0403
23	H3    -0.6231    -1.9668     1.5956	H	1	noname	0.0338
24	H4     0.9269    -1.5727     2.5989	H	1	noname	0.0338
25	H5     3.1178    -5.7290     2.4474	H	1	noname	0.0523
26	H6     4.4683    -5.0784     1.2997	H	1	noname	0.0523
27	H7     1.3674     0.2598     1.4221	H	1	noname	0.0489
28	H8     2.9232    -2.9613    -0.4619	H	1	noname	0.2217
29	H9    -1.6466     0.3979     1.8513	H	1	noname	0.0441
30	H10     5.3267    -6.8627     2.8512	H	1	noname	0.0964
31	H11    -0.1265     1.9982     2.8840	H	1	noname	0.0605
32	H12     7.2831    -5.9712     4.3079	H	1	noname	0.1251
33	H13     5.9470    -5.9712     5.4372	H	1	noname	0.1251
34	H14    -1.9748     2.8481     2.9845	H	1	noname	0.2104
35	H15     1.0276     3.5179     1.5738	H	1	noname	0.0257
36	H16     0.9477     2.2395     0.3380	H	1	noname	0.0257
37	H17    -0.2529     3.5535     0.3380	H	1	noname	0.0257
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	2
4	2	5	1
5	3	6	1
6	4	7	1
7	4	8	1
8	5	9	1
9	6	10	1
10	7	11	1
11	9	7	1
12	8	12	2
13	8	13	1
14	9	14	1
15	10	15	2
16	11	16	2
17	14	11	1
18	14	17	1
19	15	18	1
20	17	19	1
21	17	20	1
22	3	21	1
23	3	22	1
24	5	23	1
25	5	24	1
26	6	25	1
27	6	26	1
28	9	27	1
29	13	28	1
30	14	29	1
31	15	30	1
32	17	31	1
33	18	32	1
34	18	33	1
35	19	34	1
36	20	35	1
37	20	36	1
38	20	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1