@<TRIPOS>MOLECULE
69810535
27 28 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     3.2560     2.2199    -1.1947	O.3	1	noname	-0.2099
2	O2     4.6275     3.5407    -2.3976	O.2	1	noname	-0.2617
3	C1     0.7412     0.7963    -1.2518	C.3	1	noname	-0.0177
4	C2     1.6165     0.9484     0.0306	C.3	1	noname	-0.0103
5	C3     0.4243    -1.0935    -0.3054	C.3	1	noname	-0.0224
6	C4    -0.4816     0.0433    -0.7253	C.3	1	noname	-0.0402
7	C5     1.3835    -0.4277     0.7120	C.3	1	noname	-0.0413
8	C6     1.2526    -0.2215    -2.1587	C.2	1	noname	-0.0848
9	C7     1.0719    -1.3992    -1.5549	C.2	1	noname	-0.0849
10	C8     3.0879     1.0772    -0.3686	C.3	1	noname	0.0601
11	C9     4.4795     2.5348    -1.6704	C.2	1	noname	0.0910
12	C10     5.5511     1.7576    -1.3585	C.2	1	noname	0.0431
13	C11     6.7565     2.0678    -1.8272	C.2	1	noname	-0.0408
14	H1     0.5061     1.7581    -1.7217	H	1	noname	0.0349
15	H2     1.2305     1.7516     0.6583	H	1	noname	0.0332
16	H3    -0.0563    -1.9641     0.1409	H	1	noname	0.0346
17	H4    -1.1004    -0.2760    -1.5639	H	1	noname	0.0278
18	H5    -1.0499     0.5310     0.0667	H	1	noname	0.0278
19	H6     0.8639    -0.2809     1.6589	H	1	noname	0.0276
20	H7     2.2853    -1.0301     0.8213	H	1	noname	0.0276
21	H8     1.6560    -0.0700    -3.0500	H	1	noname	0.0575
22	H9     1.3288    -2.2930    -1.8945	H	1	noname	0.0575
23	H10     3.3956     0.1855    -0.9148	H	1	noname	0.0576
24	H11     3.6995     1.1834     0.5274	H	1	noname	0.0576
25	H12     5.4339     0.9609    -0.7826	H	1	noname	0.0680
26	H13     7.5366     1.5021    -1.6001	H	1	noname	0.0540
27	H14     6.8737     2.8645    -2.4031	H	1	noname	0.0540
@<TRIPOS>BOND
1	1	10	1
2	1	11	1
3	2	11	2
4	3	4	1
5	3	6	1
6	3	8	1
7	3	14	1
8	4	7	1
9	4	10	1
10	4	15	1
11	5	6	1
12	5	7	1
13	5	9	1
14	5	16	1
15	6	17	1
16	6	18	1
17	7	19	1
18	7	20	1
19	8	9	2
20	8	21	1
21	9	22	1
22	10	23	1
23	10	24	1
24	11	12	1
25	12	13	2
26	12	25	1
27	13	26	1
28	13	27	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1