@<TRIPOS>MOLECULE
76959947
38 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -1.0090    -3.6479     2.1889	O.3	1	noname	-0.2860
2	O2     0.4220     6.6536    -2.7550	O.3	1	noname	-0.2861
3	C1    -0.6375     1.0943     0.5367	C.3	1	noname	0.0103
4	C2    -0.2548     1.3593    -0.8864	C.2	1	noname	-0.0355
5	C3    -0.6802    -0.3856     0.5013	C.2	1	noname	-0.0294
6	C4    -0.2390     0.2001    -1.6178	C.2	1	noname	-0.0349
7	C5    -0.4722    -0.8508    -0.7953	C.2	1	noname	-0.0482
8	C6    -2.0306     1.6256     1.0930	C.3	1	noname	-0.0451
9	C7     0.0520     2.6729    -1.3565	C.2	1	noname	-0.0545
10	C8    -0.8640    -1.3361     1.5347	C.2	1	noname	-0.0221
11	C9    -0.4754    -2.2370    -1.1000	C.2	1	noname	-0.0375
12	C10     0.0061    -0.0912    -3.0332	C.3	1	noname	-0.0388
13	C11    -2.4661     3.1138     1.1583	C.3	1	noname	-0.0645
14	C12    -0.8511    -2.7194     1.2286	C.2	1	noname	0.0010
15	C13    -0.6575    -3.1665    -0.0892	C.2	1	noname	-0.0282
16	C14     0.2042     3.0052    -2.7375	C.2	1	noname	-0.0384
17	C15     0.1631     3.7744    -0.4395	C.2	1	noname	-0.0384
18	C16     0.3531     4.3102    -3.1987	C.2	1	noname	-0.0285
19	C17     0.1223     5.1117    -0.9136	C.2	1	noname	-0.0285
20	C18     0.2769     5.3825    -2.2871	C.2	1	noname	0.0000
21	H1     0.1993     1.3760     1.1977	H	1	noname	0.0402
22	H2    -2.8406     1.0280     0.6747	H	1	noname	0.0273
23	H3    -2.0123     1.3148     2.1376	H	1	noname	0.0273
24	H4    -1.0075    -1.0310     2.4961	H	1	noname	0.0653
25	H5    -0.3280    -2.5778    -2.0488	H	1	noname	0.0630
26	H6    -0.8742    -0.5685    -3.4637	H	1	noname	0.0280
27	H7     0.2122     0.8378    -3.5649	H	1	noname	0.0280
28	H8     0.8625    -0.7593    -3.1237	H	1	noname	0.0280
29	H9    -3.4673     3.1810     1.5840	H	1	noname	0.0231
30	H10    -2.4695     3.5358     0.1534	H	1	noname	0.0231
31	H11    -1.7674     3.6697     1.7836	H	1	noname	0.0231
32	H12    -0.6298    -4.1572    -0.3427	H	1	noname	0.0650
33	H13     0.2216     2.3257    -3.4908	H	1	noname	0.0629
34	H14     0.2452     3.6389     0.5803	H	1	noname	0.0629
35	H15     0.5496     4.4623    -4.1985	H	1	noname	0.0650
36	H16    -0.0186     5.8827    -0.2412	H	1	noname	0.0650
37	H17    -1.1229    -3.2053     3.0557	H	1	noname	0.2181
38	H18     0.3457     7.2865    -2.0106	H	1	noname	0.2181
@<TRIPOS>BOND
1	1	14	1
2	1	37	1
3	2	20	1
4	2	38	1
5	3	4	1
6	3	5	1
7	3	8	1
8	3	21	1
9	4	6	2
10	4	9	1
11	5	7	2
12	5	10	1
13	6	7	1
14	6	12	1
15	7	11	1
16	8	13	1
17	8	22	1
18	8	23	1
19	9	16	2
20	9	17	1
21	10	14	2
22	10	24	1
23	11	15	2
24	11	25	1
25	12	26	1
26	12	27	1
27	12	28	1
28	13	29	1
29	13	30	1
30	13	31	1
31	14	15	1
32	15	32	1
33	16	18	1
34	16	33	1
35	17	19	2
36	17	34	1
37	18	20	2
38	18	35	1
39	19	20	1
40	19	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1