@<TRIPOS>MOLECULE
90478519
39 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -2.8722    -2.3059     1.6131	O.3	1	noname	-0.3408
2	O2    -3.4103    -4.8933     4.0992	O.3	1	noname	-0.3874
3	O3    -4.3370    -1.4727     4.3999	O.3	1	noname	-0.3873
4	O4    -0.9281    -2.7400     4.4062	O.3	1	noname	-0.3849
5	O5    -0.6196    -2.0256     1.8499	O.3	1	noname	-0.1836
6	O6    -3.9864    -4.1356    -0.2390	O.3	1	noname	-0.3934
7	O7     0.4991    -0.2674     2.9879	O.2	1	noname	-0.2559
8	O8     5.3030    -2.2631     2.4467	O.3	1	noname	-0.2730
9	O9     3.0440    -2.5554    -1.8316	O.3	1	noname	-0.2730
10	O10     5.3599    -2.6896    -0.2931	O.3	1	noname	-0.2637
11	C1    -3.7995    -3.6637     3.5051	C.3	1	noname	0.1112
12	C2    -3.3430    -2.4868     4.4062	C.3	1	noname	0.1134
13	C3    -3.3162    -3.6270     2.0189	C.3	1	noname	0.1124
14	C4    -1.9766    -1.8746     3.9961	C.3	1	noname	0.1339
15	C5    -1.8781    -1.6295     2.4440	C.3	1	noname	0.1956
16	C6    -4.4511    -4.0876     1.1020	C.3	1	noname	0.0722
17	C7     0.5304    -1.2442     2.2086	C.2	1	noname	0.0958
18	C8     1.7502    -1.7335     1.5470	C.2	1	noname	0.0002
19	C9     1.7662    -1.9817     0.1271	C.2	1	noname	0.0183
20	C10     2.9238    -1.8423     2.3449	C.2	1	noname	0.0183
21	C11     4.1695    -2.1691     1.7196	C.2	1	noname	0.0480
22	C12     2.9938    -2.3159    -0.5040	C.2	1	noname	0.0480
23	C13     4.1862    -2.3940     0.3049	C.2	1	noname	0.0674
24	H1    -4.8892    -3.6459     3.4859	H	1	noname	0.0657
25	H2    -3.2867    -2.8504     5.4322	H	1	noname	0.0658
26	H3    -2.4484    -4.2835     1.9545	H	1	noname	0.0657
27	H4    -1.8007    -0.9452     4.5378	H	1	noname	0.0682
28	H5    -2.0334    -0.5512     2.2712	H	1	noname	0.0957
29	H6    -5.2830    -3.3869     1.1734	H	1	noname	0.0591
30	H7    -4.7845    -5.0796     1.4067	H	1	noname	0.0591
31	H8    -3.8283    -4.9764     4.9817	H	1	noname	0.2106
32	H9    -4.0485    -0.7291     4.9693	H	1	noname	0.2106
33	H10    -0.9576    -2.8506     5.3795	H	1	noname	0.2108
34	H11    -4.7133    -4.4306    -0.8263	H	1	noname	0.2101
35	H12     0.9062    -1.9180    -0.4178	H	1	noname	0.0659
36	H13     2.8778    -1.6890     3.3523	H	1	noname	0.0659
37	H14     5.1034    -2.0788     3.3883	H	1	noname	0.2183
38	H15     2.1476    -2.4578    -2.2154	H	1	noname	0.2183
39	H16     5.2143    -2.8154    -1.2540	H	1	noname	0.2184
@<TRIPOS>BOND
1	1	13	1
2	1	15	1
3	11	2	1
4	2	31	1
5	12	3	1
6	3	32	1
7	14	4	1
8	4	33	1
9	15	5	1
10	5	17	1
11	6	16	1
12	6	34	1
13	7	17	2
14	8	21	1
15	8	37	1
16	9	22	1
17	9	38	1
18	10	23	1
19	10	39	1
20	11	12	1
21	11	13	1
22	11	24	1
23	12	14	1
24	12	25	1
25	13	16	1
26	13	26	1
27	14	15	1
28	14	27	1
29	15	28	1
30	16	29	1
31	16	30	1
32	17	18	1
33	18	19	2
34	18	20	1
35	19	22	1
36	19	35	1
37	20	21	2
38	20	36	1
39	21	23	1
40	22	23	2
@<TRIPOS>SUBSTRUCTURE
1	noname	1