@<TRIPOS>MOLECULE
69531698
27 27 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     1.5395     3.8364     0.8063	O.3	1	noname	-0.2193
2	O2     2.0892     4.3967    -1.3048	O.2	1	noname	-0.2600
3	C1     0.9635    -1.7816    -2.2312	C.3	1	noname	0.0192
4	C2     1.1638    -0.4077    -1.7798	C.2	1	noname	-0.0290
5	C3     2.2701    -2.3220    -2.8158	C.3	1	noname	-0.0561
6	C4     0.5370    -2.6507    -1.0463	C.3	1	noname	-0.0561
7	C5    -0.1265    -1.8121    -3.3044	C.3	1	noname	-0.0561
8	C6     1.5788    -0.1577    -0.4769	C.2	1	noname	-0.0440
9	C7     0.9395     0.6504    -2.6528	C.2	1	noname	-0.0440
10	C8     1.7695     1.1504    -0.0472	C.2	1	noname	-0.0067
11	C9     1.1301     1.9585    -2.2231	C.2	1	noname	-0.0067
12	C10     1.5452     2.2085    -0.9203	C.2	1	noname	-0.0111
13	C11     1.7359     3.5165    -0.4905	C.2	1	noname	0.0819
14	H1     0.3875    -3.6764    -1.3833	H	1	noname	0.0239
15	H2    -0.3938    -2.2657    -0.6298	H	1	noname	0.0239
16	H3     1.3136    -2.6290    -0.2817	H	1	noname	0.0239
17	H4    -0.2760    -2.8378    -3.6414	H	1	noname	0.0239
18	H5    -1.0573    -1.4271    -2.8879	H	1	noname	0.0239
19	H6     0.1773    -1.1929    -4.1485	H	1	noname	0.0239
20	H7     2.1205    -3.3477    -3.1528	H	1	noname	0.0239
21	H8     2.5739    -1.7029    -3.6599	H	1	noname	0.0239
22	H9     3.0466    -2.3003    -2.0512	H	1	noname	0.0239
23	H10     1.7435    -0.9341     0.1637	H	1	noname	0.0625
24	H11     0.6349     0.4669    -3.6089	H	1	noname	0.0625
25	H12     2.0741     1.3338     0.9088	H	1	noname	0.0631
26	H13     0.9655     2.7349    -2.8637	H	1	noname	0.0631
27	H14     2.0535     4.5640     1.2147	H	1	noname	0.2216
@<TRIPOS>BOND
1	1	13	1
2	1	27	1
3	2	13	2
4	3	4	1
5	3	5	1
6	3	6	1
7	3	7	1
8	4	8	2
9	4	9	1
10	5	20	1
11	5	21	1
12	5	22	1
13	6	14	1
14	6	15	1
15	6	16	1
16	7	17	1
17	7	18	1
18	7	19	1
19	8	10	1
20	8	23	1
21	9	11	2
22	9	24	1
23	10	12	2
24	10	25	1
25	11	12	1
26	11	26	1
27	12	13	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1