@<TRIPOS>MOLECULE
DB04585
26 25 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     4.5310    -1.0462     0.3806	O.2	1	noname	-0.2496
2	C1     3.3373    -1.3969     0.5013	C.2	1	noname	0.1437
3	O2     2.9754    -2.2257     1.5037	O.3	1	noname	-0.2140
4	C2     2.3345    -0.9103    -0.4416	C.3	1	noname	0.0915
5	N1     1.7185    -2.0454    -1.1269	N.3	1	noname	-0.3194
6	C3     1.2600    -0.1273     0.3155	C.3	1	noname	-0.0250
7	C4     0.2091     0.3826    -0.6727	C.3	1	noname	-0.0355
8	C5    -0.7952     1.1144     0.0350	C.2	1	noname	-0.0867
9	C6    -1.8153     1.6535    -0.6265	C.2	1	noname	-0.1182
10	B1    -2.8969     2.4416     0.1355	B	1	noname	-0.1872
11	O3    -4.2579     1.7757    -0.0768	O.3	1	noname	-0.4042
12	O4    -2.9449     3.8785    -0.3879	O.3	1	noname	-0.4042
13	O5    -2.5624     2.4536     1.6285	O.3	1	noname	-0.4042
14	H1     3.0783    -3.1366     1.2187	H	1	noname	0.2213
15	H2     2.8392    -0.2948    -1.1863	H	1	noname	0.0571
16	H3     0.7370    -2.0203    -1.3635	H	1	noname	0.1191
17	H4     2.2745    -2.8547    -1.3635	H	1	noname	0.1191
18	H5     0.7566    -0.8376     0.9714	H	1	noname	0.0291
19	H6     1.7488     0.7513     0.7364	H	1	noname	0.0291
20	H7     0.6904     1.1064    -1.3304	H	1	noname	0.0309
21	H8    -0.3018    -0.4825    -1.0953	H	1	noname	0.0309
22	H9    -0.7827     1.2663     1.1142	H	1	noname	0.0545
23	H10    -1.7690     1.4659    -1.6993	H	1	noname	0.0346
24	H11    -4.6554     1.5812     0.7751	H	1	noname	0.1624
25	H12    -2.9653     4.4885     0.3531	H	1	noname	0.1624
26	H13    -2.4908     1.5511     1.9477	H	1	noname	0.1624
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	4	5	1
5	4	6	1
6	6	7	1
7	7	8	1
8	8	9	2
9	9	10	1
10	10	11	1
11	10	12	1
12	10	13	1
13	3	14	1
14	4	15	1
15	5	16	1
16	5	17	1
17	6	18	1
18	6	19	1
19	7	20	1
20	7	21	1
21	8	22	1
22	9	23	1
23	11	24	1
24	12	25	1
25	13	26	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1