@<TRIPOS>MOLECULE
DB00946
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     3.3110     1.2366    -0.3521	O.2	1	noname	-0.2513
2	C1     2.0689     1.2472    -0.2124	C.2	1	noname	0.1307
3	O2     1.3979     0.0863     0.1013	O.3	1	noname	-0.1451
4	C2     1.3457     2.4513    -0.3756	C.2	1	noname	0.1102
5	C3     0.0294     0.0240     0.2651	C.2	1	noname	0.0294
6	C4    -0.0582     2.4322    -0.2136	C.2	1	noname	0.0187
7	C5     2.0378     3.6937    -0.7059	C.3	1	noname	0.0173
8	C6    -0.7460     1.2363     0.1056	C.2	1	noname	0.0123
9	C7    -0.6031    -1.2104     0.5788	C.2	1	noname	-0.0111
10	O3    -0.7574     3.5769    -0.3662	O.3	1	noname	-0.2814
11	C8     1.2673     4.8782    -0.1194	C.2	1	noname	-0.0515
12	C9     2.1175     3.8354    -2.1569	C.3	1	noname	-0.0448
13	C10    -2.1629     1.2251     0.2556	C.2	1	noname	-0.0245
14	C11    -2.0179    -1.2075     0.7465	C.2	1	noname	-0.0436
15	C12     1.8815     5.7199     0.8007	C.2	1	noname	-0.0550
16	C13    -0.0469     5.1128    -0.5066	C.2	1	noname	-0.0550
17	C14     2.8428     5.1373    -2.5031	C.3	1	noname	-0.0645
18	C15    -2.7827    -0.0174     0.5899	C.2	1	noname	-0.0562
19	C16     1.1815     6.7960     1.3335	C.2	1	noname	-0.0600
20	C17    -0.7470     6.1889     0.0263	C.2	1	noname	-0.0600
21	C18    -0.1328     7.0306     0.9463	C.2	1	noname	-0.0615
22	H1     3.0530     3.6321    -0.3139	H	1	noname	0.0405
23	H2    -0.0235    -2.1272     0.6870	H	1	noname	0.0650
24	H3    -0.9764     3.9356     0.4969	H	1	noname	0.2182
25	H4     2.7385     3.0100    -2.5050	H	1	noname	0.0273
26	H5     1.0891     3.9286    -2.5059	H	1	noname	0.0273
27	H6    -2.7507     2.1329     0.1197	H	1	noname	0.0630
28	H7    -2.5269    -2.1373     1.0004	H	1	noname	0.0623
29	H8     2.9121     5.5360     1.1043	H	1	noname	0.0625
30	H9    -0.5286     4.4528    -1.2281	H	1	noname	0.0625
31	H10     3.1282     5.6496    -1.5843	H	1	noname	0.0231
32	H11     3.7359     4.9118    -3.0858	H	1	noname	0.0231
33	H12     2.1809     5.7780    -3.0858	H	1	noname	0.0231
34	H13    -3.8631    -0.0582     0.7285	H	1	noname	0.0622
35	H14     1.6631     7.4560     2.0550	H	1	noname	0.0622
36	H15    -1.7775     6.3728    -0.2773	H	1	noname	0.0622
37	H16    -0.6817     7.8744     1.3642	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	4	6	2
6	4	7	1
7	5	8	2
8	5	9	1
9	6	10	1
10	6	8	1
11	7	11	1
12	7	12	1
13	8	13	1
14	9	14	2
15	11	15	2
16	11	16	1
17	12	17	1
18	13	18	2
19	14	18	1
20	15	19	1
21	16	20	2
22	19	21	2
23	20	21	1
24	7	22	1
25	9	23	1
26	10	24	1
27	12	25	1
28	12	26	1
29	13	27	1
30	14	28	1
31	15	29	1
32	16	30	1
33	17	31	1
34	17	32	1
35	17	33	1
36	18	34	1
37	19	35	1
38	20	36	1
39	21	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1