@<TRIPOS>MOLECULE
86168062
27 27 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -0.0251     2.4674     0.5791	O.3	1	noname	-0.2019
2	O2    -2.1634     1.4831     0.0554	O.2	1	noname	-0.2600
3	O3     4.5248    -1.8167     2.4349	O.2	1	noname	-0.3007
4	C1     1.2287     2.0206     0.0519	C.3	1	noname	0.0942
5	C2     1.1562     0.5975     0.1109	C.2	1	noname	0.0016
6	C3     2.2729    -0.2932     0.0437	C.3	1	noname	-0.0218
7	C4     1.3560     2.4648    -1.4067	C.3	1	noname	-0.0315
8	C5     2.4589     2.5847     0.7657	C.3	1	noname	-0.0315
9	C6    -0.1115     0.2322     0.2381	C.2	1	noname	0.0651
10	C7     2.8000    -0.5578     1.4555	C.3	1	noname	0.0096
11	C8    -0.9332     1.4045     0.2627	C.2	1	noname	0.0989
12	C9     3.9401    -1.4672     1.3868	C.2	1	noname	0.1307
13	C10     4.3974    -1.9683     0.0940	C.3	1	noname	-0.0057
14	H1     1.9606    -1.2339    -0.4098	H	1	noname	0.0318
15	H2     3.0610     0.1572    -0.5599	H	1	noname	0.0318
16	H3     2.3106     2.1246    -1.8081	H	1	noname	0.0263
17	H4     0.5423     2.0338    -1.9900	H	1	noname	0.0263
18	H5     1.3058     3.5522    -1.4611	H	1	noname	0.0263
19	H6     3.3620     2.1918     0.2986	H	1	noname	0.0263
20	H7     2.4359     2.2920     1.8154	H	1	noname	0.0263
21	H8     2.4552     3.6722     0.6915	H	1	noname	0.0263
22	H9    -0.4375    -0.7002     0.3052	H	1	noname	0.0687
23	H10     2.0119    -1.0082     2.0590	H	1	noname	0.0349
24	H11     3.1123     0.3828     1.9090	H	1	noname	0.0349
25	H12     4.3314    -3.0562     0.0820	H	1	noname	0.0310
26	H13     3.7703    -1.5576    -0.6974	H	1	noname	0.0310
27	H14     5.4318    -1.6652    -0.0680	H	1	noname	0.0310
@<TRIPOS>BOND
1	1	4	1
2	1	11	1
3	2	11	2
4	3	12	2
5	4	5	1
6	4	7	1
7	4	8	1
8	5	6	1
9	5	9	2
10	6	10	1
11	6	14	1
12	6	15	1
13	7	16	1
14	7	17	1
15	7	18	1
16	8	19	1
17	8	20	1
18	8	21	1
19	9	11	1
20	9	22	1
21	10	12	1
22	10	23	1
23	10	24	1
24	12	13	1
25	13	25	1
26	13	26	1
27	13	27	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1