@<TRIPOS>MOLECULE
90470261
40 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -3.1109     4.2365     0.2708	O.3	1	noname	-0.2076
2	O2     0.5951     2.1588    -2.4758	O.3	1	noname	-0.3899
3	O3    -0.7452    -0.6407    -0.7799	O.3	1	noname	-0.3862
4	O4    -2.7292    -0.0168     1.7348	O.3	1	noname	-0.2073
5	O5    -5.3676     4.3377     0.0614	O.2	1	noname	-0.2611
6	O6    -1.3820    -1.5803     2.7139	O.2	1	noname	-0.2608
7	C1    -0.8922     3.1429    -0.7585	C.3	1	noname	0.0027
8	C2    -0.3807     1.8062    -1.4965	C.3	1	noname	0.0861
9	C3    -2.4538     3.2984    -0.6667	C.3	1	noname	0.0674
10	C4     0.0731     0.5259    -0.6231	C.3	1	noname	0.0987
11	C5    -2.8522     1.9755    -0.0801	C.3	1	noname	-0.0379
12	C6     0.3505     0.7008     0.8151	C.2	1	noname	-0.0095
13	C7    -4.1303    -0.4332     1.6291	C.3	1	noname	0.0683
14	C8    -5.1453     0.7960     1.6730	C.3	1	noname	-0.0076
15	C9    -0.2980     0.2483     1.9218	C.2	1	noname	0.0587
16	C10    -4.4019     4.0341     0.8090	C.2	1	noname	0.0934
17	C11    -4.8771     2.0652     2.4187	C.2	1	noname	-0.0286
18	C12    -4.2940    -1.0689     0.2397	C.3	1	noname	-0.0377
19	C13    -4.5829     3.3627     2.0628	C.2	1	noname	0.0495
20	C14    -1.4779    -0.5055     2.0856	C.2	1	noname	0.0956
21	H1    -0.4982     4.0244    -1.2621	H	1	noname	0.0320
22	H2    -0.4734     3.1893     0.2494	H	1	noname	0.0320
23	H3    -1.1713     1.4435    -2.1693	H	1	noname	0.0631
24	H4    -2.8923     3.3890    -1.6579	H	1	noname	0.0607
25	H5     1.0095     0.1591    -1.0635	H	1	noname	0.0673
26	H6    -2.4581     1.0436    -0.4390	H	1	noname	0.0257
27	H7    -3.9133     1.8857    -0.2848	H	1	noname	0.0257
28	H8    -2.5670     2.1034     0.9873	H	1	noname	0.0257
29	H9     1.1874     1.1989     0.9915	H	1	noname	0.0606
30	H10    -4.3750    -1.2614     2.3040	H	1	noname	0.0610
31	H11     1.3508     2.6039    -2.0385	H	1	noname	0.2105
32	H12    -6.1437     0.4341     1.9189	H	1	noname	0.0336
33	H13    -5.1083     1.1269     0.6351	H	1	noname	0.0336
34	H14    -0.7333    -0.9244    -1.7178	H	1	noname	0.2110
35	H15     0.1406     0.4640     2.7909	H	1	noname	0.0684
36	H16    -4.9226     1.9202     3.4001	H	1	noname	0.0578
37	H17    -5.3251    -1.3976     0.1097	H	1	noname	0.0257
38	H18    -4.0472    -0.3346    -0.5271	H	1	noname	0.0257
39	H19    -3.6257    -1.9254     0.1511	H	1	noname	0.0257
40	H20    -4.4342     3.9788     2.8410	H	1	noname	0.0683
@<TRIPOS>BOND
1	1	9	1
2	1	16	1
3	8	2	1
4	2	31	1
5	10	3	1
6	3	34	1
7	4	13	1
8	4	20	1
9	5	16	2
10	6	20	2
11	7	8	1
12	7	9	1
13	7	21	1
14	7	22	1
15	8	10	1
16	8	23	1
17	9	11	1
18	9	24	1
19	10	12	1
20	10	25	1
21	11	26	1
22	11	27	1
23	11	28	1
24	12	15	2
25	12	29	1
26	13	14	1
27	13	18	1
28	13	30	1
29	14	17	1
30	14	32	1
31	14	33	1
32	15	20	1
33	15	35	1
34	16	19	1
35	17	19	2
36	17	36	1
37	18	37	1
38	18	38	1
39	18	39	1
40	19	40	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1