@<TRIPOS>MOLECULE
72941993
39 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -1.4808    -1.7173     2.1916	S.3	1	noname	-0.1908
2	O1    -0.3948     1.6678    -1.1173	O.3	1	noname	-0.1967
3	O2     3.6319    -0.0169    -0.1773	O.3	1	noname	-0.2808
4	O3    -2.3102     0.8165     0.1033	O.2	1	noname	-0.2546
5	O4    -2.1568    -4.7425     3.3822	O.3	1	noname	-0.3907
6	O5     4.0199     4.7406    -7.9370	O.3	1	noname	-0.3959
7	C1     1.2243     0.2747    -0.1866	C.2	1	noname	0.0471
8	C2     1.0367     1.4983    -0.9844	C.3	1	noname	0.1145
9	C3    -0.0426    -0.0688     0.2856	C.2	1	noname	0.0541
10	C4    -0.1438    -1.0934     1.2363	C.2	1	noname	0.0467
11	C5     0.9779    -1.8473     1.6429	C.2	1	noname	0.0103
12	C6     2.4113    -0.4083     0.2462	C.2	1	noname	0.0359
13	C7    -1.0976     0.8096    -0.2002	C.2	1	noname	0.1055
14	C8     2.2621    -1.5118     1.1361	C.2	1	noname	0.0114
15	C9     0.6982    -2.8694     2.5711	C.2	1	noname	0.0025
16	C10     1.6469     1.4922    -2.3901	C.2	1	noname	-0.0555
17	C11    -0.6145    -3.0007     3.0400	C.2	1	noname	0.0459
18	C12    -1.1406    -3.9667     4.0000	C.3	1	noname	0.0776
19	C13     1.5006     2.5498    -3.1832	C.2	1	noname	-0.0615
20	C14     2.0302     2.5445    -4.4032	C.2	1	noname	-0.0695
21	C15     1.8838     3.6020    -5.1963	C.2	1	noname	-0.0764
22	C16     2.4532     3.5963    -6.5080	C.3	1	noname	-0.0114
23	C17     3.4545     4.7463    -6.6344	C.3	1	noname	0.0466
24	H1     1.4481     2.3392    -0.4278	H	1	noname	0.0708
25	H2     3.0774    -2.0606     1.4091	H	1	noname	0.0656
26	H3     1.4337    -3.4982     2.8935	H	1	noname	0.0641
27	H4     2.1501     0.7010    -2.7079	H	1	noname	0.0606
28	H5    -1.5577    -3.4374     4.8566	H	1	noname	0.0623
29	H6    -0.3360    -4.6218     4.3343	H	1	noname	0.0623
30	H7     0.9974     3.3409    -2.8654	H	1	noname	0.0620
31	H8     4.3163    -0.5957     0.2191	H	1	noname	0.2182
32	H9     2.5333     1.7533    -4.7210	H	1	noname	0.0619
33	H10     1.3807     4.3932    -4.8785	H	1	noname	0.0576
34	H11     1.6624     3.7201    -7.2479	H	1	noname	0.0333
35	H12     2.9647     2.6489    -6.6780	H	1	noname	0.0333
36	H13    -2.5100    -5.3910     4.0266	H	1	noname	0.2105
37	H14     2.9430     5.6937    -6.4645	H	1	noname	0.0566
38	H15     4.2452     4.6225    -5.8945	H	1	noname	0.0566
39	H16     4.6612     5.4772    -8.0179	H	1	noname	0.2100
@<TRIPOS>BOND
1	1	10	1
2	1	17	1
3	2	8	1
4	2	13	1
5	3	12	1
6	3	31	1
7	4	13	2
8	5	18	1
9	5	36	1
10	6	23	1
11	6	39	1
12	7	8	1
13	7	9	1
14	7	12	2
15	8	16	1
16	8	24	1
17	9	10	2
18	9	13	1
19	10	11	1
20	11	14	2
21	11	15	1
22	12	14	1
23	14	25	1
24	15	17	2
25	15	26	1
26	16	19	2
27	16	27	1
28	17	18	1
29	18	28	1
30	18	29	1
31	19	20	1
32	19	30	1
33	20	21	2
34	20	32	1
35	21	22	1
36	21	33	1
37	22	23	1
38	22	34	1
39	22	35	1
40	23	37	1
41	23	38	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1