@<TRIPOS>MOLECULE
DB04469
38 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     3.8786     1.2314    -0.0576	O.2	1	noname	-0.2543
2	C1     2.8683     1.9584     0.0573	C.2	1	noname	0.1040
3	O2     3.0095     3.2950     0.1847	O.3	1	noname	-0.2051
4	C2     1.5995     1.3908     0.0539	C.2	1	noname	0.0409
5	C3     4.1164     3.9523    -0.4146	C.3	1	noname	0.0539
6	C4     0.3850     2.0440     0.1699	C.2	1	noname	0.0477
7	C5     1.2776     0.0500    -0.0664	C.2	1	noname	-0.0014
8	C6     4.0389     5.4519    -0.1211	C.3	1	noname	-0.0409
9	N1    -0.5653     1.1046     0.1160	N.2	1	noname	-0.3166
10	C7     0.1806     3.4816     0.3219	C.3	1	noname	0.0483
11	N2    -0.0553    -0.0752    -0.0230	N.3	1	noname	0.0140
12	C8     2.2317    -1.0450    -0.2156	C.3	1	noname	0.0308
13	C9    -0.7408    -1.2234    -0.1088	C.2	1	noname	-0.0253
14	C10    -2.1294    -1.2100    -0.0493	C.2	1	noname	-0.0336
15	C11    -0.0631    -2.4280    -0.2574	C.2	1	noname	-0.0336
16	C12    -2.8404    -2.4011    -0.1383	C.2	1	noname	-0.0270
17	C13    -0.7741    -3.6190    -0.3464	C.2	1	noname	-0.0270
18	C14    -2.1628    -3.6056    -0.2869	C.2	1	noname	-0.0200
19	O3    -2.8534    -4.7624    -0.3733	O.3	1	noname	-0.2809
20	C15    -3.0397    -5.3007     0.9274	C.3	1	noname	0.0423
21	H1     4.9978     3.5549     0.0886	H	1	noname	0.0570
22	H2     3.9917     3.8115    -1.4882	H	1	noname	0.0570
23	H3     4.0307     5.6112     0.9572	H	1	noname	0.0254
24	H4     4.9042     5.9524    -0.5557	H	1	noname	0.0254
25	H5     3.1266     5.8606    -0.5557	H	1	noname	0.0254
26	H6     0.1448     3.7335     1.3818	H	1	noname	0.0296
27	H7     1.0033     4.0176    -0.1513	H	1	noname	0.0296
28	H8    -0.7589     3.7671    -0.1513	H	1	noname	0.0296
29	H9     2.5381    -1.3967     0.7695	H	1	noname	0.0294
30	H10     1.7636    -1.8625    -0.7639	H	1	noname	0.0294
31	H11     3.1057    -0.6932    -0.7639	H	1	noname	0.0294
32	H12    -2.6608    -0.2655     0.0672	H	1	noname	0.0644
33	H13     1.0258    -2.4385    -0.3041	H	1	noname	0.0644
34	H14    -3.9294    -2.3905    -0.0916	H	1	noname	0.0650
35	H15    -0.2427    -4.5636    -0.4629	H	1	noname	0.0650
36	H16    -3.0321    -6.3894     0.8745	H	1	noname	0.0535
37	H17    -2.2340    -4.9630     1.5792	H	1	noname	0.0535
38	H18    -3.9960    -4.9630     1.3268	H	1	noname	0.0535
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	4	6	1
6	4	7	2
7	5	8	1
8	6	9	2
9	6	10	1
10	7	11	1
11	7	12	1
12	9	11	1
13	11	13	1
14	13	14	2
15	13	15	1
16	14	16	1
17	15	17	2
18	16	18	2
19	17	18	1
20	18	19	1
21	19	20	1
22	5	21	1
23	5	22	1
24	8	23	1
25	8	24	1
26	8	25	1
27	10	26	1
28	10	27	1
29	10	28	1
30	12	29	1
31	12	30	1
32	12	31	1
33	14	32	1
34	15	33	1
35	16	34	1
36	17	35	1
37	20	36	1
38	20	37	1
39	20	38	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1