@<TRIPOS>MOLECULE
57127567
21 20 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     0.0253     0.1685     0.0364	O.3	1	noname	-0.2079
2	O2    -1.7952     1.4386    -0.0345	O.2	1	noname	-0.2615
3	C1     1.4151    -0.1994    -0.0388	C.3	1	noname	0.0646
4	C2     2.1169    -0.1069    -1.4213	C.3	1	noname	-0.0292
5	C3     1.5471    -1.6761     0.3249	C.3	1	noname	-0.0380
6	C4     2.0962     1.2245    -2.1808	C.3	1	noname	-0.0629
7	C5    -0.5433     1.4166     0.0357	C.2	1	noname	0.0916
8	C6     0.2310     2.5629     0.0038	C.2	1	noname	0.0433
9	C7    -0.1521     3.7674    -0.4290	C.2	1	noname	-0.0408
10	H1     1.9707     0.3340     0.7274	H	1	noname	0.0606
11	H2     1.7476    -0.9011    -2.0700	H	1	noname	0.0290
12	H3     3.1612    -0.3653    -1.2454	H	1	noname	0.0290
13	H4     2.5952    -1.9708     0.2727	H	1	noname	0.0257
14	H5     0.9657    -2.2761    -0.3751	H	1	noname	0.0257
15	H6     1.1748    -1.8358     1.3368	H	1	noname	0.0257
16	H7     2.6306     1.1129    -3.1242	H	1	noname	0.0231
17	H8     1.0641     1.5132    -2.3797	H	1	noname	0.0231
18	H9     2.5791     1.9940    -1.5785	H	1	noname	0.0231
19	H10     1.1920     2.4688     0.2270	H	1	noname	0.0680
20	H11    -1.0825     3.9697    -0.6864	H	1	noname	0.0540
21	H12     0.5341     4.4795    -0.5435	H	1	noname	0.0540
@<TRIPOS>BOND
1	3	1	1
2	1	7	1
3	2	7	2
4	3	4	1
5	3	5	1
6	3	10	1
7	4	6	1
8	4	11	1
9	4	12	1
10	5	13	1
11	5	14	1
12	5	15	1
13	6	16	1
14	6	17	1
15	6	18	1
16	7	8	1
17	8	9	2
18	8	19	1
19	9	20	1
20	9	21	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1