@<TRIPOS>MOLECULE
71586929
21 21 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     2.1362    -1.4011     0.3232	O.3	1	noname	-0.1415
2	O2     0.4900    -5.0512     1.6087	O.3	1	noname	-0.2172
3	O3     0.4317    -3.6130    -0.0677	O.2	1	noname	-0.2569
4	O4     3.3663    -0.7010    -1.4149	O.2	1	noname	-0.2509
5	C1     1.0028    -2.7310     2.0343	C.2	1	noname	0.0342
6	C2     1.6338    -1.5269     1.6005	C.2	1	noname	0.0542
7	C3     0.7167    -2.8806     3.4208	C.2	1	noname	0.0034
8	C4     1.7962    -0.4599     2.5139	C.2	1	noname	-0.0027
9	C5     1.0355    -1.8740     4.3497	C.2	1	noname	-0.0471
10	C6     1.6131    -0.6781     3.8930	C.2	1	noname	-0.0260
11	C7     0.6644    -3.7918     1.1487	C.2	1	noname	0.0957
12	C8     3.2428    -0.7428    -0.1721	C.2	1	noname	0.1572
13	C9     4.3659    -0.2047     0.6067	C.3	1	noname	0.0224
14	H1     0.2607    -3.7341     3.7732	H	1	noname	0.0632
15	H2     2.0792     0.4676     2.1693	H	1	noname	0.0650
16	H3     1.9112     0.0302     4.5614	H	1	noname	0.0623
17	H4     0.8652    -2.0190     5.3493	H	1	noname	0.0622
18	H5     4.3555    -0.5548     1.6358	H	1	noname	0.0336
19	H6     4.3286     0.8846     0.5931	H	1	noname	0.0336
20	H7     5.2970    -0.4596     0.1006	H	1	noname	0.0336
21	H8     0.1320    -5.7622     1.0331	H	1	noname	0.2216
@<TRIPOS>BOND
1	1	6	1
2	1	12	1
3	2	11	1
4	2	21	1
5	3	11	2
6	4	12	2
7	5	6	1
8	5	7	2
9	5	11	1
10	6	8	2
11	7	9	1
12	7	14	1
13	8	10	1
14	8	15	1
15	9	10	2
16	9	17	1
17	10	16	1
18	12	13	1
19	13	18	1
20	13	19	1
21	13	20	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1