@<TRIPOS>MOLECULE
71587372
26 26 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     6.0796    -3.1978     1.3116	S.3	1	noname	-0.1655
2	O1     1.7052    -1.8712    -3.1080	O.3	1	noname	-0.3756
3	O2     3.1946    -2.9993    -1.0011	O.3	1	noname	-0.2016
4	O3     3.1256    -3.9823     1.0241	O.2	1	noname	-0.2494
5	C1     3.1030    -2.0957    -3.2329	C.3	1	noname	0.0816
6	C2     3.5901    -0.9367    -4.0978	C.3	1	noname	-0.0223
7	C3     2.4380    -0.7782    -5.0824	C.3	1	noname	-0.0270
8	C4     1.3306    -1.6346    -4.4614	C.3	1	noname	0.0473
9	C5     3.7582    -2.0127    -1.8528	C.3	1	noname	0.0827
10	C6     3.6218    -3.1138     0.2744	C.2	1	noname	0.1472
11	C7     4.6633    -2.2233     0.7781	C.3	1	noname	0.0849
12	C8     4.1201    -1.4221     1.9630	C.3	1	noname	-0.0440
13	H1     3.2732    -3.0357    -3.7578	H	1	noname	0.0627
14	H2     3.6726    -0.0375    -3.4873	H	1	noname	0.0294
15	H3     4.5518    -1.1222    -4.5762	H	1	noname	0.0294
16	H4     2.1210     0.2644    -5.1059	H	1	noname	0.0291
17	H5     2.6670    -1.1512    -6.0807	H	1	noname	0.0291
18	H6     0.3893    -1.0858    -4.4873	H	1	noname	0.0566
19	H7     1.2949    -2.5901    -4.9847	H	1	noname	0.0566
20	H8     3.5856    -1.0241    -1.4275	H	1	noname	0.0600
21	H9     4.8302    -2.1849    -1.9486	H	1	noname	0.0600
22	H10     4.9702    -1.5391    -0.0129	H	1	noname	0.0518
23	H11     3.2625    -0.8320     1.6400	H	1	noname	0.0247
24	H12     3.8131    -2.1063     2.7541	H	1	noname	0.0247
25	H13     4.8977    -0.7573     2.3391	H	1	noname	0.0247
26	H14     6.5624    -3.9099     0.2584	H	1	noname	0.1030
@<TRIPOS>BOND
1	1	11	1
2	1	26	1
3	2	5	1
4	2	8	1
5	3	9	1
6	3	10	1
7	4	10	2
8	5	6	1
9	5	9	1
10	5	13	1
11	6	7	1
12	6	14	1
13	6	15	1
14	7	8	1
15	7	16	1
16	7	17	1
17	8	18	1
18	8	19	1
19	9	20	1
20	9	21	1
21	10	11	1
22	11	12	1
23	11	22	1
24	12	23	1
25	12	24	1
26	12	25	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1