@<TRIPOS>MOLECULE
76968564
36 36 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     1.0025    -4.7437    -3.6392	S	1	noname	0.0213
2	S2     2.4128    -0.3699    -6.6664	S	1	noname	0.0219
3	S3     1.6874    -1.9105     2.6253	S	1	noname	0.0198
4	O1     2.4978    -0.1432    -1.3890	O.3	1	noname	-0.3412
5	O2     0.9088    -3.3994    -2.5580	O.3	1	noname	-0.1012
6	O3     3.0806     0.1178    -5.1408	O.3	1	noname	-0.0995
7	O4     3.3424    -2.2698    -4.3652	O.3	1	noname	-0.3871
8	O5     3.1652     1.7036    -2.6262	O.3	1	noname	-0.3656
9	O6     1.4901    -1.1379     1.1004	O.3	1	noname	-0.1054
10	O7     1.7856    -5.9984    -2.7807	O.3	1	noname	-0.1167
11	O8     1.2931     0.8508    -7.0583	O.3	1	noname	-0.1166
12	O9    -0.5156    -5.2081    -3.9447	O.2	1	noname	-0.1286
13	O10     1.7883    -4.4893    -5.0159	O.2	1	noname	-0.1286
14	O11     3.5951    -0.4482    -7.7536	O.2	1	noname	-0.1285
15	O12     1.6389    -1.7812    -6.6649	O.2	1	noname	-0.1285
16	O13     2.6535    -0.8789     3.5788	O.3	1	noname	-0.1169
17	O14     0.2419    -2.0834     3.2944	O.2	1	noname	-0.1289
18	O15     2.4211    -3.3316     2.5183	O.2	1	noname	-0.1289
19	C1     1.9605    -2.4124    -2.4544	C.3	1	noname	0.1403
20	C2     2.1417    -1.7074    -3.8096	C.3	1	noname	0.1178
21	C3     1.6748    -1.3420    -1.3562	C.3	1	noname	0.1168
22	C4     2.3376    -0.1697    -3.9222	C.3	1	noname	0.1621
23	C5     3.0971     0.2778    -2.6442	C.3	1	noname	0.1860
24	C6     1.8714    -2.0038     0.0252	C.3	1	noname	0.1014
25	H1     2.8832    -2.9319    -2.1683	H	1	noname	0.0680
26	H2     1.2384    -1.8956    -4.3941	H	1	noname	0.0659
27	H3     0.6332    -1.0078    -1.4270	H	1	noname	0.0658
28	H4     1.3941     0.3746    -3.9700	H	1	noname	0.0706
29	H5     4.1360    -0.0904    -2.6523	H	1	noname	0.0950
30	H6     1.2675    -2.9164     0.0623	H	1	noname	0.0615
31	H7     2.9307    -2.2654     0.1238	H	1	noname	0.0615
32	H8     3.1374    -3.1471    -4.7158	H	1	noname	0.2106
33	H9     3.7143     1.9949    -1.8685	H	1	noname	0.2134
34	H10     2.3962    -5.6102    -2.1198	H	1	noname	0.2408
35	H11     1.2238     0.9300    -8.0326	H	1	noname	0.2408
36	H12     2.4854    -1.0584     4.5274	H	1	noname	0.2408
@<TRIPOS>BOND
1	1	5	1
2	1	10	1
3	1	12	2
4	1	13	2
5	2	6	1
6	2	11	1
7	2	14	2
8	2	15	2
9	3	9	1
10	3	16	1
11	3	17	2
12	3	18	2
13	4	21	1
14	4	23	1
15	19	5	1
16	22	6	1
17	20	7	1
18	7	32	1
19	23	8	1
20	8	33	1
21	9	24	1
22	10	34	1
23	11	35	1
24	16	36	1
25	19	20	1
26	19	21	1
27	19	25	1
28	20	22	1
29	20	26	1
30	21	24	1
31	21	27	1
32	22	23	1
33	22	28	1
34	23	29	1
35	24	30	1
36	24	31	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1