@<TRIPOS>MOLECULE
DB04854
38 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     1.7235     0.2815     0.2305	S.3	1	noname	-0.1611
2	C1    -0.0252     0.0683     0.0493	C.2	1	noname	0.1076
3	C2     1.9201     2.0368     0.1725	C.2	1	noname	0.0649
4	N1    -0.4048     1.3621    -0.0507	N.2	1	noname	-0.2023
5	C3    -0.7874    -1.0937     0.0188	C.2	1	noname	-0.0231
6	C4     0.5542     2.3402     0.0097	C.2	1	noname	0.0810
7	C5     3.0461     2.8472     0.2587	C.2	1	noname	0.1117
8	C6    -2.1667    -1.0163    -0.1352	C.2	1	noname	0.0280
9	C7    -0.1704    -2.3331     0.1422	C.2	1	noname	-0.0033
10	C8     0.1473     3.7382    -0.0980	C.3	1	noname	0.0500
11	O1     4.1513     2.4267    -0.1467	O.2	1	noname	-0.2509
12	O2     2.9462     4.0884     0.7802	O.3	1	noname	-0.2130
13	C9    -2.9289    -2.1782    -0.1658	C.2	1	noname	0.0314
14	C10    -0.9326    -3.4951     0.1116	C.2	1	noname	-0.0072
15	C11    -4.2110    -2.1062    -0.3090	C.1	1	noname	0.0732
16	C12    -2.3119    -3.4176    -0.0424	C.2	1	noname	0.0565
17	N2    -5.3501    -2.0423    -0.4362	N.1	1	noname	-0.1810
18	O3    -3.0522    -4.5462    -0.0721	O.3	1	noname	-0.2641
19	C13    -3.1667    -5.0020    -1.4120	C.3	1	noname	0.0557
20	C14    -4.0057    -6.2810    -1.4457	C.3	1	noname	-0.0230
21	C15    -4.1291    -6.7722    -2.8894	C.3	1	noname	-0.0606
22	C16    -5.3994    -5.9916    -0.8846	C.3	1	noname	-0.0606
23	H1    -2.6506    -0.0444    -0.2321	H	1	noname	0.0644
24	H2     0.9112    -2.3939     0.2630	H	1	noname	0.0630
25	H3     0.0249     4.1589     0.9001	H	1	noname	0.0296
26	H4     0.9112     4.2984    -0.6372	H	1	noname	0.0296
27	H5    -0.7979     3.8011    -0.6372	H	1	noname	0.0296
28	H6     2.9505     4.0341     1.7387	H	1	noname	0.2217
29	H7    -0.4488    -4.4670     0.2084	H	1	noname	0.0650
30	H8    -3.7179    -4.2227    -1.9382	H	1	noname	0.0574
31	H9    -2.1525    -5.2553    -1.7207	H	1	noname	0.0574
32	H10    -3.5227    -7.0484    -0.8408	H	1	noname	0.0320
33	H11    -4.1303    -7.8621    -2.9036	H	1	noname	0.0234
34	H12    -5.0591    -6.4022    -3.3209	H	1	noname	0.0234
35	H13    -3.2856    -6.4022    -3.4724	H	1	noname	0.0234
36	H14    -5.3614    -5.9995     0.2047	H	1	noname	0.0234
37	H15    -5.7339    -5.0132    -1.2294	H	1	noname	0.0234
38	H16    -6.0958    -6.7560    -1.2294	H	1	noname	0.0234
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	2
4	2	5	1
5	3	6	2
6	3	7	1
7	4	6	1
8	5	8	2
9	5	9	1
10	6	10	1
11	7	11	2
12	7	12	1
13	8	13	1
14	9	14	2
15	13	15	1
16	13	16	2
17	14	16	1
18	15	17	3
19	16	18	1
20	18	19	1
21	19	20	1
22	20	21	1
23	20	22	1
24	8	23	1
25	9	24	1
26	10	25	1
27	10	26	1
28	10	27	1
29	12	28	1
30	14	29	1
31	19	30	1
32	19	31	1
33	20	32	1
34	21	33	1
35	21	34	1
36	21	35	1
37	22	36	1
38	22	37	1
39	22	38	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1