@<TRIPOS>MOLECULE
50078830
21 22 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     3.3244     1.1404    -0.2928	O.2	1	noname	-0.2567
2	C1     2.0845     1.1755    -0.1383	C.2	1	noname	0.1120
3	O2     1.3738     0.0069     0.0219	O.3	1	noname	-0.1532
4	C2     1.4047     2.4153    -0.1272	C.2	1	noname	0.0705
5	C3     0.0050    -0.0289     0.1918	C.2	1	noname	0.0025
6	C4     0.0022     2.4237     0.0471	C.2	1	noname	0.0129
7	C5    -0.7267     1.2203     0.2083	C.2	1	noname	0.0081
8	C6    -0.6699    -1.2716     0.3415	C.2	1	noname	-0.0062
9	C7    -0.7094     3.6985     0.0614	C.3	1	noname	-0.0389
10	C8    -2.1420     1.2386     0.3720	C.2	1	noname	-0.0093
11	C9    -2.0825    -1.2418     0.5247	C.2	1	noname	-0.0207
12	C10    -2.8044    -0.0152     0.5409	C.2	1	noname	-0.0012
13	O3    -4.1423    -0.0376     0.7197	O.3	1	noname	-0.2868
14	H1     1.9528     3.3493    -0.2511	H	1	noname	0.0689
15	H2    -0.1235    -2.2144     0.3168	H	1	noname	0.0651
16	H3    -0.8816     4.0069     1.0926	H	1	noname	0.0280
17	H4    -0.1118     4.4539    -0.4488	H	1	noname	0.0280
18	H5    -1.6661     3.5863    -0.4488	H	1	noname	0.0280
19	H6    -2.6971     2.1767     0.3682	H	1	noname	0.0657
20	H7    -2.6234    -2.1790     0.6554	H	1	noname	0.0650
21	H8    -4.3397    -0.0409     1.6591	H	1	noname	0.2181
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	4	6	2
6	5	7	2
7	5	8	1
8	6	9	1
9	6	7	1
10	7	10	1
11	8	11	2
12	10	12	2
13	11	12	1
14	12	13	1
15	4	14	1
16	8	15	1
17	9	16	1
18	9	17	1
19	9	18	1
20	10	19	1
21	11	20	1
22	13	21	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1