@<TRIPOS>MOLECULE
86278179
39 42 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     2.2651     0.2459    -2.6168	O.3	1	noname	-0.2850
2	O2     2.4888     1.3623     0.4137	O.3	1	noname	-0.2850
3	C1     2.1634    -1.3213    -0.3029	C.3	1	noname	0.0607
4	C2     1.2493    -0.2038    -0.5200	C.2	1	noname	-0.0133
5	C3     3.3603    -0.8447     0.3839	C.2	1	noname	-0.0133
6	C4     0.2924     0.1078     0.4390	C.2	1	noname	-0.0339
7	C5     4.3806    -1.7340     0.7004	C.2	1	noname	-0.0339
8	C6    -0.5778     1.1718     0.2323	C.2	1	noname	-0.0517
9	C7     5.5202    -1.2802     1.3543	C.2	1	noname	-0.0517
10	C8     1.3358     0.5486    -1.6855	C.2	1	noname	0.0017
11	C9     3.4797     0.4985     0.7211	C.2	1	noname	0.0017
12	C10     0.2059    -0.6446     1.6045	C.2	1	noname	-0.0451
13	C11     4.2613    -3.0772     0.3632	C.2	1	noname	-0.0451
14	C12    -0.4913     1.9241    -0.9333	C.2	1	noname	-0.0439
15	C13     5.6395     0.0630     1.6915	C.2	1	noname	-0.0439
16	C14     0.4655     1.6125    -1.8922	C.2	1	noname	-0.0284
17	C15     4.6193     0.9523     1.3750	C.2	1	noname	-0.0284
18	C16    -1.5347     1.4834     1.1912	C.2	1	noname	-0.0502
19	C17     6.5405    -2.1696     1.6708	C.2	1	noname	-0.0502
20	C18    -0.7509    -0.3330     2.5634	C.2	1	noname	-0.0565
21	C19     5.2816    -3.9665     0.6797	C.2	1	noname	-0.0565
22	C20    -1.6212     0.7310     2.3568	C.2	1	noname	-0.0571
23	C21     6.4211    -3.5127     1.3335	C.2	1	noname	-0.0571
24	H1     1.6721    -2.0794     0.3071	H	1	noname	0.0368
25	H2     2.4435    -1.7535    -1.2635	H	1	noname	0.0368
26	H3     0.8445    -1.4253     1.7562	H	1	noname	0.0629
27	H4     3.4250    -3.4102    -0.1166	H	1	noname	0.0629
28	H5    -1.1299     2.7049    -1.0849	H	1	noname	0.0630
29	H6     6.4758     0.3960     2.1713	H	1	noname	0.0630
30	H7     0.5290     2.1646    -2.7475	H	1	noname	0.0650
31	H8     4.7068     1.9380     1.6225	H	1	noname	0.0650
32	H9    -2.1733     2.2641     1.0395	H	1	noname	0.0629
33	H10     7.3767    -1.8365     2.1506	H	1	noname	0.0629
34	H11    -0.8144    -0.8851     3.4187	H	1	noname	0.0622
35	H12     5.1940    -4.9522     0.4322	H	1	noname	0.0622
36	H13    -2.3233     0.9596     3.0604	H	1	noname	0.0622
37	H14     7.1698    -4.1654     1.5658	H	1	noname	0.0622
38	H15     2.7321     2.2609     0.7197	H	1	noname	0.2182
39	H16     2.1892     0.8698    -3.3688	H	1	noname	0.2182
@<TRIPOS>BOND
1	1	10	1
2	1	39	1
3	2	11	1
4	2	38	1
5	3	4	1
6	3	5	1
7	3	24	1
8	3	25	1
9	4	6	1
10	4	10	2
11	5	7	1
12	5	11	2
13	6	8	1
14	6	12	2
15	7	9	1
16	7	13	2
17	8	14	1
18	8	18	2
19	9	15	1
20	9	19	2
21	10	16	1
22	11	17	1
23	12	20	1
24	12	26	1
25	13	21	1
26	13	27	1
27	14	16	2
28	14	28	1
29	15	17	2
30	15	29	1
31	16	30	1
32	17	31	1
33	18	22	1
34	18	32	1
35	19	23	1
36	19	33	1
37	20	22	2
38	20	34	1
39	21	23	2
40	21	35	1
41	22	36	1
42	23	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1