@<TRIPOS>MOLECULE
87120525
25 24 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -2.6985     0.4482     0.6825	S.3	1	noname	-0.1652
2	O1     2.5162     1.5632    -1.7473	O.3	1	noname	-0.2138
3	O2     0.7826     2.2000    -0.4584	O.2	1	noname	-0.2494
4	O3     4.1561    -1.8857    -0.1674	O.2	1	noname	-0.2972
5	N1     2.2420    -0.7272    -0.0024	N.3	1	noname	-0.0723
6	C1     1.1436    -0.1143    -0.6396	C.3	1	noname	0.1006
7	C2    -0.0741    -0.1614     0.2855	C.3	1	noname	-0.0186
8	C3    -1.2659     0.5036    -0.4059	C.3	1	noname	-0.0050
9	C4     1.4707     1.2759    -0.9431	C.2	1	noname	0.1440
10	C5     3.1823    -1.3423    -0.7324	C.2	1	noname	0.0392
11	C6     3.0696    -1.3780    -2.1876	C.3	1	noname	0.0095
12	C7    -4.1007     1.2306    -0.1310	C.3	1	noname	-0.0184
13	H1     0.9179    -0.6447    -1.5646	H	1	noname	0.0578
14	H2    -0.3182    -1.1993     0.5122	H	1	noname	0.0296
15	H3     0.1517     0.3691     1.2106	H	1	noname	0.0296
16	H4    -1.4917    -0.0268    -1.3310	H	1	noname	0.0380
17	H5    -1.0218     1.5415    -0.6325	H	1	noname	0.0380
18	H6     2.3169    -0.7035     0.9645	H	1	noname	0.1318
19	H7     3.0242    -2.4140    -2.5232	H	1	noname	0.0324
20	H8     2.1630    -0.8566    -2.4946	H	1	noname	0.0324
21	H9     3.9374    -0.8900    -2.6313	H	1	noname	0.0324
22	H10    -4.9682     1.1970     0.5281	H	1	noname	0.0343
23	H11    -4.3265     0.7001    -1.0561	H	1	noname	0.0343
24	H12    -3.8565     2.2684    -0.3576	H	1	noname	0.0343
25	H13     3.0134     2.3988    -1.6249	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	8	1
2	1	12	1
3	2	9	1
4	2	25	1
5	3	9	2
6	4	10	2
7	6	5	1
8	5	10	1
9	5	18	1
10	6	7	1
11	6	9	1
12	6	13	1
13	7	8	1
14	7	14	1
15	7	15	1
16	8	16	1
17	8	17	1
18	10	11	1
19	11	19	1
20	11	20	1
21	11	21	1
22	12	22	1
23	12	23	1
24	12	24	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1