@<TRIPOS>MOLECULE
57509241
27 26 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     5.6014    -1.0270     0.5820	S.3	1	noname	-0.1653
2	O1    -1.7674     0.8046    -0.3329	O.3	1	noname	-0.2073
3	O2    -0.1783     2.3065     0.2070	O.2	1	noname	-0.2542
4	C1     1.8993     0.7117     0.2702	C.3	1	noname	-0.0432
5	C2     2.9777    -0.3735     0.2565	C.3	1	noname	-0.0436
6	C3     0.5443     0.0885    -0.0714	C.3	1	noname	0.0337
7	C4     4.3327     0.2497     0.5981	C.3	1	noname	-0.0070
8	C5    -0.4848     1.1241    -0.0584	C.2	1	noname	0.1398
9	C6    -2.8255     1.5465     0.2557	C.3	1	noname	0.0536
10	C7     7.1955    -0.2938     0.9839	C.3	1	noname	-0.0184
11	C8    -4.1674     0.9836    -0.2169	C.3	1	noname	-0.0409
12	H1     1.8517     1.1642     1.2607	H	1	noname	0.0272
13	H2     2.1438     1.4763    -0.4672	H	1	noname	0.0272
14	H3     2.7332    -1.1380     0.9939	H	1	noname	0.0275
15	H4     3.0253    -0.8260    -0.7340	H	1	noname	0.0275
16	H5     0.2998    -0.6760     0.6660	H	1	noname	0.0372
17	H6     0.5919    -0.3640    -1.0619	H	1	noname	0.0372
18	H7     4.2851     0.7022     1.5886	H	1	noname	0.0380
19	H8     4.5772     1.0143    -0.1393	H	1	noname	0.0380
20	H9    -2.7620     1.4714     1.3412	H	1	noname	0.0570
21	H10    -2.7452     2.5921    -0.0415	H	1	noname	0.0570
22	H11     7.9638    -1.0669     0.9742	H	1	noname	0.0343
23	H12     7.1479     0.1587     1.9744	H	1	noname	0.0343
24	H13     7.4400     0.4707     0.2465	H	1	noname	0.0343
25	H14    -4.9796     1.5531     0.2349	H	1	noname	0.0254
26	H15    -4.2477    -0.0620     0.0803	H	1	noname	0.0254
27	H16    -4.2310     1.0587    -1.3024	H	1	noname	0.0254
@<TRIPOS>BOND
1	1	7	1
2	1	10	1
3	2	8	1
4	2	9	1
5	3	8	2
6	4	5	1
7	4	6	1
8	4	12	1
9	4	13	1
10	5	7	1
11	5	14	1
12	5	15	1
13	6	8	1
14	6	16	1
15	6	17	1
16	7	18	1
17	7	19	1
18	9	11	1
19	9	20	1
20	9	21	1
21	10	22	1
22	10	23	1
23	10	24	1
24	11	25	1
25	11	26	1
26	11	27	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1