@<TRIPOS>MOLECULE
DB01478
39 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -0.4510    -2.1567    -3.3997	O.2	1	noname	-0.2534
2	C1    -0.9984    -2.1807    -2.2815	C.2	1	noname	0.1431
3	O2    -0.4290    -1.3440    -1.3159	O.3	1	noname	-0.1988
4	C2    -2.2895    -2.9195    -2.2435	C.3	1	noname	0.0309
5	C3    -0.5684    -1.0539     0.1130	C.3	1	noname	0.1053
6	C4    -2.4915    -3.9731    -1.1534	C.3	1	noname	-0.0560
7	C5     0.4259     0.0490     0.5021	C.2	1	noname	-0.0407
8	C6    -0.1039    -2.3547     0.8616	C.3	1	noname	-0.0061
9	C7    -2.0932    -0.6468     0.2354	C.3	1	noname	-0.0061
10	C8     1.6953     0.1561    -0.1987	C.2	1	noname	-0.0479
11	C9     0.1655     0.9886     1.5716	C.2	1	noname	-0.0479
12	C10    -1.0729    -2.9132     1.9457	C.3	1	noname	0.0010
13	C11    -2.7752    -1.1201     1.5442	C.3	1	noname	0.0010
14	C12     2.6416     1.1762     0.1140	C.2	1	noname	-0.0581
15	C13     1.0938     2.0274     1.9019	C.2	1	noname	-0.0581
16	N1    -2.5047    -2.5661     1.7176	N.3	1	noname	-0.3060
17	C14     2.3116     2.1019     1.1561	C.2	1	noname	-0.0610
18	C15    -3.3133    -3.0844     2.8198	C.3	1	noname	-0.0133
19	H1    -3.0339    -2.1489    -2.0436	H	1	noname	0.0369
20	H2    -2.3125    -3.4683    -3.1850	H	1	noname	0.0369
21	H3    -2.4105    -4.9683    -1.5905	H	1	noname	0.0236
22	H4    -1.7289    -3.8509    -0.3842	H	1	noname	0.0236
23	H5    -3.4791    -3.8509    -0.7086	H	1	noname	0.0236
24	H6    -0.0573    -3.1293     0.0962	H	1	noname	0.0313
25	H7     0.7972    -2.0708     1.4053	H	1	noname	0.0313
26	H8    -2.1140     0.4422     0.2770	H	1	noname	0.0313
27	H9    -2.6125    -1.1716    -0.5664	H	1	noname	0.0313
28	H10     1.9464    -0.5538    -0.9869	H	1	noname	0.0626
29	H11    -0.7578     0.9116     2.1459	H	1	noname	0.0626
30	H12    -1.0318    -3.9999     1.8707	H	1	noname	0.0431
31	H13    -0.8101    -2.4212     2.8822	H	1	noname	0.0431
32	H14    -2.2833    -0.6164     2.3763	H	1	noname	0.0431
33	H15    -3.8528    -1.0259     1.4103	H	1	noname	0.0431
34	H16     3.5861     1.2460    -0.4256	H	1	noname	0.0622
35	H17     0.8796     2.7406     2.6979	H	1	noname	0.0622
36	H18     3.0180     2.8978     1.3917	H	1	noname	0.0622
37	H19    -3.2988    -4.1742     2.7999	H	1	noname	0.0394
38	H20    -2.9045    -2.7328     3.7670	H	1	noname	0.0394
39	H21    -4.3396    -2.7328     2.7141	H	1	noname	0.0394
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	4	6	1
6	5	7	1
7	5	8	1
8	5	9	1
9	7	10	2
10	7	11	1
11	8	12	1
12	9	13	1
13	10	14	1
14	11	15	2
15	12	16	1
16	13	16	1
17	14	17	2
18	15	17	1
19	16	18	1
20	4	19	1
21	4	20	1
22	6	21	1
23	6	22	1
24	6	23	1
25	8	24	1
26	8	25	1
27	9	26	1
28	9	27	1
29	10	28	1
30	11	29	1
31	12	30	1
32	12	31	1
33	13	32	1
34	13	33	1
35	14	34	1
36	15	35	1
37	17	36	1
38	18	37	1
39	18	38	1
40	18	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1