@<TRIPOS>MOLECULE
DB04004
39 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.8478    -1.7292     1.0776	S.3	1	noname	-0.1557
2	C1     2.3176    -1.1030    -0.5245	C.3	1	noname	0.0207
3	C2     3.8193    -3.2266     0.8450	C.3	1	noname	0.0064
4	C3     1.5296     0.1115    -0.3358	C.2	1	noname	0.0034
5	C4     4.2699    -3.7589     2.2067	C.3	1	noname	0.0067
6	C5     0.1135     0.0567    -0.1660	C.2	1	noname	0.0118
7	C6     2.1428     1.3914    -0.3142	C.2	1	noname	-0.0327
8	N1     5.0590    -4.9750     2.0178	N.3	1	noname	-0.3085
9	N2    -0.5144    -1.1562    -0.1806	N.2	1	noname	-0.2275
10	C7    -0.6518     1.2798     0.0206	C.2	1	noname	0.0282
11	C8     1.3764     2.5860    -0.1297	C.2	1	noname	-0.0142
12	C9     5.4896    -5.4837     3.3190	C.3	1	noname	-0.0136
13	C10     6.2326    -4.6724     1.2002	C.3	1	noname	-0.0136
14	C11    -1.8659    -1.2392    -0.0209	C.2	1	noname	-0.0867
15	C12    -2.0497     1.1570     0.1830	C.2	1	noname	0.0547
16	C13    -0.0344     2.5530     0.0411	C.2	1	noname	-0.0138
17	N3     2.0064     3.7686    -0.1176	N.3	1	noname	-0.1540
18	N4    -2.5945    -0.0919     0.1554	N.3	1	noname	0.0410
19	N5    -2.4764    -2.4320    -0.0362	N.3	1	noname	-0.1247
20	O1    -2.7677     2.1669     0.3477	O.2	1	noname	-0.2876
21	H1     3.1778    -0.7524    -1.0948	H	1	noname	0.0431
22	H2     1.6051    -1.7906    -0.9802	H	1	noname	0.0431
23	H3     3.1796    -4.0174     0.4532	H	1	noname	0.0393
24	H4     4.7523    -2.9793     0.3386	H	1	noname	0.0393
25	H5     4.9495    -3.0241     2.6384	H	1	noname	0.0438
26	H6     3.3768    -4.0623     2.7531	H	1	noname	0.0438
27	H7     3.2232     1.4582    -0.4419	H	1	noname	0.0643
28	H8     5.4843    -6.5735     3.3030	H	1	noname	0.0394
29	H9     6.4977    -5.1284     3.5325	H	1	noname	0.0394
30	H10     4.8079    -5.1284     4.0917	H	1	noname	0.0394
31	H11     7.0808    -4.4536     1.8489	H	1	noname	0.0394
32	H12     6.4683    -5.5307     0.5710	H	1	noname	0.0394
33	H13     6.0238    -3.8071     0.5710	H	1	noname	0.0394
34	H14    -0.6169     3.4635     0.1816	H	1	noname	0.0648
35	H15     3.0158     3.8031    -0.1130	H	1	noname	0.1242
36	H16     1.4718     4.6256    -0.1130	H	1	noname	0.1242
37	H17    -3.5945    -0.1718     0.2722	H	1	noname	0.1400
38	H18    -3.4851    -2.4830    -0.0419	H	1	noname	0.1268
39	H19    -1.9278    -3.2800    -0.0419	H	1	noname	0.1268
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	1
4	3	5	1
5	4	6	2
6	4	7	1
7	5	8	1
8	6	9	1
9	6	10	1
10	7	11	2
11	8	12	1
12	8	13	1
13	9	14	2
14	10	15	1
15	10	16	2
16	11	17	1
17	11	16	1
18	14	18	1
19	14	19	1
20	15	20	2
21	15	18	1
22	2	21	1
23	2	22	1
24	3	23	1
25	3	24	1
26	5	25	1
27	5	26	1
28	7	27	1
29	12	28	1
30	12	29	1
31	12	30	1
32	13	31	1
33	13	32	1
34	13	33	1
35	16	34	1
36	17	35	1
37	17	36	1
38	18	37	1
39	19	38	1
40	19	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1