@<TRIPOS>MOLECULE
76962518
28 29 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -3.3963    -0.0988    -0.6571	S	1	noname	-0.0392
2	S2    -0.2315     4.2768    -0.4551	S	1	noname	-0.0423
3	O1    -4.0811    -0.2769     0.8776	O.3	1	noname	-0.1480
4	O2    -1.7443     5.0079    -0.2736	O.3	1	noname	-0.1484
5	O3    -4.3196     0.8447    -1.5433	O.2	1	noname	-0.1678
6	O4    -3.2737    -1.5240    -1.3514	O.2	1	noname	-0.1678
7	O5     0.7237     4.7336     0.7311	O.2	1	noname	-0.1684
8	O6     0.4045     4.7129    -1.8456	O.2	1	noname	-0.1684
9	N1     0.1209    -3.7356    -0.1538	N.3	1	noname	-0.1550
10	C1    -0.7075    -0.2070    -0.3600	C.2	1	noname	0.0492
11	C2     0.5558     0.3605    -0.2407	C.2	1	noname	-0.0198
12	C3    -1.8240     0.6074    -0.5086	C.2	1	noname	0.0665
13	C4    -0.4141     2.5568    -0.4186	C.2	1	noname	0.0601
14	C5     0.7025     1.7424    -0.2700	C.2	1	noname	0.0648
15	C6    -1.6773     1.9894    -0.5380	C.2	1	noname	0.1060
16	C7    -0.8542    -1.5889    -0.3307	C.2	1	noname	-0.0311
17	C8     1.6723    -0.4540    -0.0921	C.2	1	noname	-0.0447
18	C9     0.2623    -2.4034    -0.1821	C.2	1	noname	-0.0286
19	C10     1.5256    -1.8359    -0.0628	C.2	1	noname	-0.0647
20	H1     1.6295     2.1588    -0.1825	H	1	noname	0.0646
21	H2    -2.4967     2.5870    -0.6470	H	1	noname	0.0657
22	H3    -1.7812    -2.0054    -0.4183	H	1	noname	0.0646
23	H4     2.5993    -0.0376    -0.0045	H	1	noname	0.0629
24	H5     2.3449    -2.4336     0.0463	H	1	noname	0.0639
25	H6    -0.8172    -3.9632    -0.2488	H	1	noname	0.1242
26	H7     0.4528    -4.0782     0.6908	H	1	noname	0.1242
27	H8    -4.2545     0.6075     1.2626	H	1	noname	0.2388
28	H9    -1.6373     5.9820    -0.2634	H	1	noname	0.2388
@<TRIPOS>BOND
1	1	3	1
2	1	5	2
3	1	6	2
4	1	12	1
5	2	4	1
6	2	7	2
7	2	8	2
8	2	13	1
9	3	27	1
10	4	28	1
11	9	18	1
12	9	25	1
13	9	26	1
14	10	11	1
15	10	12	2
16	10	16	1
17	11	14	2
18	11	17	1
19	12	15	1
20	13	14	1
21	13	15	2
22	14	20	1
23	15	21	1
24	16	18	2
25	16	22	1
26	17	19	2
27	17	23	1
28	18	19	1
29	19	24	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1