@<TRIPOS>MOLECULE
112500535
28 29 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     1.6895    -1.4581    -0.9732	O.3	1	noname	-0.2662
2	O2     0.4419     2.3612     0.0498	O.3	1	noname	-0.1490
3	O3    -1.1936    -1.2326     1.8447	O.2	1	noname	-0.2851
4	O4    -1.3296     1.5395     1.2551	O.2	1	noname	-0.2455
5	C1     0.8144    -2.6023    -0.6898	C.3	1	noname	0.0687
6	C2    -0.6560    -2.2287    -0.3717	C.3	1	noname	0.0377
7	C3     0.1271     0.0213     0.2548	C.2	1	noname	0.1392
8	C4    -0.6401    -1.1394     0.7279	C.2	1	noname	0.1537
9	C5     1.2929    -0.1751    -0.5583	C.2	1	noname	0.0396
10	C6     0.8494    -3.5758    -1.8696	C.3	1	noname	-0.0377
11	C7     2.0468     0.9331    -1.0574	C.2	1	noname	0.0352
12	C8    -0.3120     1.3306     0.5599	C.2	1	noname	0.1469
13	C9     1.5752     2.2221    -0.7142	C.2	1	noname	0.0068
14	C10     2.2452     3.3258    -1.1415	C.2	1	noname	-0.0227
15	C11     2.2273     4.4382    -0.4128	C.2	1	noname	-0.0605
16	C12     2.9317     5.5987    -0.8621	C.3	1	noname	-0.0466
17	H1     1.2086    -3.0637     0.2157	H	1	noname	0.0610
18	H2    -1.1831    -3.1089    -0.0035	H	1	noname	0.0377
19	H3    -1.0697    -1.8017    -1.2853	H	1	noname	0.0377
20	H4     0.1997    -4.4253    -1.6591	H	1	noname	0.0257
21	H5     0.5034    -3.0681    -2.7699	H	1	noname	0.0257
22	H6     1.8700    -3.9275    -2.0202	H	1	noname	0.0257
23	H7     2.8802     0.8011    -1.6304	H	1	noname	0.0678
24	H8     2.7462     3.3011    -1.9950	H	1	noname	0.0646
25	H9     1.7262     4.4629     0.4407	H	1	noname	0.0573
26	H10     2.2296     6.4221    -0.9926	H	1	noname	0.0273
27	H11     3.4190     5.3825    -1.8128	H	1	noname	0.0273
28	H12     3.6836     5.8760    -0.1232	H	1	noname	0.0273
@<TRIPOS>BOND
1	1	5	1
2	1	9	1
3	2	12	1
4	2	13	1
5	3	8	2
6	4	12	2
7	5	6	1
8	5	10	1
9	5	17	1
10	6	8	1
11	6	18	1
12	6	19	1
13	7	8	1
14	7	9	2
15	7	12	1
16	9	11	1
17	10	20	1
18	10	21	1
19	10	22	1
20	11	13	2
21	11	23	1
22	13	14	1
23	14	15	2
24	14	24	1
25	15	16	1
26	15	25	1
27	16	26	1
28	16	27	1
29	16	28	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1