@<TRIPOS>MOLECULE
72721057
38 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -4.1937    -3.1790     1.4995	O.3	1	noname	-0.3409
2	O2    -5.0144    -4.9886    -1.2252	O.3	1	noname	-0.3874
3	O3    -5.8974    -2.2338    -2.2098	O.3	1	noname	-0.3873
4	O4    -3.4974    -1.0480     1.8790	O.3	1	noname	-0.2521
5	O5    -6.3919    -0.6170     0.1389	O.3	1	noname	-0.3849
6	O6    -1.3823    -3.3851     1.2395	O.3	1	noname	-0.3934
7	O7    -5.6105     4.5525     0.4698	O.3	1	noname	-0.3915
8	C1    -4.4344    -3.7216    -0.9517	C.3	1	noname	0.1112
9	C2    -5.5573    -2.6369    -0.8914	C.3	1	noname	0.1134
10	C3    -3.5799    -3.8113     0.3482	C.3	1	noname	0.1124
11	C4    -5.2196    -1.3965    -0.0471	C.3	1	noname	0.1338
12	C5    -4.6260    -1.7967     1.3582	C.3	1	noname	0.1922
13	C6    -2.2043    -3.1901     0.0981	C.3	1	noname	0.0722
14	C7    -3.6590     0.3073     1.9273	C.2	1	noname	0.0027
15	C8    -3.2106     1.0719     0.7989	C.2	1	noname	-0.0239
16	C9    -4.3737     0.9058     3.0201	C.2	1	noname	-0.0239
17	C10    -3.5951     2.4403     0.7041	C.2	1	noname	-0.0392
18	C11    -4.7524     2.2790     2.9213	C.2	1	noname	-0.0392
19	C12    -4.3786     3.0170     1.7561	C.2	1	noname	-0.0525
20	C13    -4.8098     4.4065     1.6334	C.3	1	noname	0.0683
21	H1    -3.7674    -3.4701    -1.7763	H	1	noname	0.0657
22	H2    -6.4262    -3.0923    -0.4161	H	1	noname	0.0658
23	H3    -3.3651    -4.8557     0.5745	H	1	noname	0.0657
24	H4    -4.4411    -0.8497    -0.5791	H	1	noname	0.0682
25	H5    -5.4687    -1.6709     2.0354	H	1	noname	0.0956
26	H6    -2.3166    -2.1224    -0.0906	H	1	noname	0.0591
27	H7    -1.7429    -3.6654    -0.7674	H	1	noname	0.0591
28	H8    -5.4824    -4.9547    -2.0856	H	1	noname	0.2106
29	H9    -6.2190    -3.0090    -2.7157	H	1	noname	0.2106
30	H10    -6.1767     0.1733     0.6769	H	1	noname	0.2108
31	H11    -0.5012    -2.9872     1.0793	H	1	noname	0.2101
32	H12    -2.6281     0.6442     0.0791	H	1	noname	0.0650
33	H13    -4.6061     0.3607     3.8503	H	1	noname	0.0650
34	H14    -3.3168     3.0014    -0.1009	H	1	noname	0.0627
35	H15    -5.2812     2.7260     3.6703	H	1	noname	0.0627
36	H16    -5.3914     4.6854     2.5120	H	1	noname	0.0614
37	H17    -3.9354     5.0527     1.5563	H	1	noname	0.0614
38	H18    -5.8999     5.4852     0.3874	H	1	noname	0.2105
@<TRIPOS>BOND
1	1	10	1
2	1	12	1
3	8	2	1
4	2	28	1
5	9	3	1
6	3	29	1
7	12	4	1
8	4	14	1
9	11	5	1
10	5	30	1
11	6	13	1
12	6	31	1
13	7	20	1
14	7	38	1
15	8	9	1
16	8	10	1
17	8	21	1
18	9	11	1
19	9	22	1
20	10	13	1
21	10	23	1
22	11	12	1
23	11	24	1
24	12	25	1
25	13	26	1
26	13	27	1
27	14	15	2
28	14	16	1
29	15	17	1
30	15	32	1
31	16	18	2
32	16	33	1
33	17	19	2
34	17	34	1
35	18	19	1
36	18	35	1
37	19	20	1
38	20	36	1
39	20	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1