@<TRIPOS>MOLECULE
76956402
28 29 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -0.1030    -3.4265     2.5754	S.3	1	noname	-0.2294
2	O1     5.3821     2.8530    -0.2436	O.3	1	noname	-0.2168
3	O2     3.7950     4.2766    -0.9695	O.2	1	noname	-0.2533
4	C1     3.6504     2.0709    -1.7651	C.3	1	noname	0.0671
5	C2     3.2333     0.9830    -0.8852	C.2	1	noname	-0.0457
6	C3     2.3870    -1.1230     0.8192	C.2	1	noname	-0.0392
7	C4     2.8697     1.3145     0.4564	C.2	1	noname	-0.0485
8	C5     3.2167    -0.3368    -1.4234	C.2	1	noname	-0.0485
9	C6     2.4280     2.6382    -2.4895	C.3	1	noname	-0.0490
10	C7     2.4632     0.2399     1.3040	C.2	1	noname	-0.0427
11	C8     2.7954    -1.3738    -0.5524	C.2	1	noname	-0.0427
12	C9     1.7367    -2.1868     1.5664	C.2	1	noname	-0.0085
13	C10     4.2787     3.1240    -0.9727	C.2	1	noname	0.1386
14	C11     1.8494    -3.5673     1.1811	C.2	1	noname	-0.0148
15	C12     0.7789    -1.9016     2.5756	C.2	1	noname	0.0185
16	C13     0.8740    -4.4900     1.5548	C.2	1	noname	0.0126
17	H1     4.3637     1.6927    -2.4974	H	1	noname	0.0456
18	H2     2.8993     2.2767     0.7937	H	1	noname	0.0625
19	H3     3.4940    -0.5259    -2.3866	H	1	noname	0.0625
20	H4     2.7395     3.4503    -3.1464	H	1	noname	0.0242
21	H5     1.7148     3.0164    -1.7571	H	1	noname	0.0242
22	H6     1.9590     1.8519    -3.0810	H	1	noname	0.0242
23	H7     2.2203     0.4367     2.2749	H	1	noname	0.0629
24	H8     2.7785    -2.3318    -0.9021	H	1	noname	0.0629
25	H9     2.6505    -3.8742     0.6292	H	1	noname	0.0637
26	H10     0.6419    -1.0604     3.1360	H	1	noname	0.0745
27	H11     0.7591    -5.4745     1.3140	H	1	noname	0.0739
28	H12     5.5567     3.3485     0.5837	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	15	1
2	1	16	1
3	2	13	1
4	2	28	1
5	3	13	2
6	4	5	1
7	4	9	1
8	4	13	1
9	4	17	1
10	5	7	2
11	5	8	1
12	6	10	2
13	6	11	1
14	6	12	1
15	7	10	1
16	7	18	1
17	8	11	2
18	8	19	1
19	9	20	1
20	9	21	1
21	9	22	1
22	10	23	1
23	11	24	1
24	12	14	1
25	12	15	2
26	14	16	2
27	14	25	1
28	15	26	1
29	16	27	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1