@<TRIPOS>MOLECULE
91016426
35 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     4.3777     1.4737    -0.9493	O.3	1	noname	-0.3643
2	C1     3.4483     0.5351    -0.3923	C.3	1	noname	0.1101
3	C2     4.3251     1.4123     0.4844	C.3	1	noname	0.0893
4	C3     1.9709     0.8206    -0.2869	C.2	1	noname	-0.0291
5	C4     3.7750     2.7346     1.0871	C.3	1	noname	-0.0197
6	C5     2.4788     3.2268     0.3863	C.3	1	noname	0.0115
7	C6     1.5285     2.1194     0.1450	C.2	1	noname	-0.0349
8	C7     1.0093    -0.2214    -0.4533	C.2	1	noname	-0.0240
9	C8    -0.3402     0.0461    -0.0749	C.2	1	noname	-0.0234
10	C9     0.1682     2.3825     0.4361	C.2	1	noname	-0.0451
11	C10    -0.7694     1.3347     0.3626	C.2	1	noname	-0.0337
12	C11    -1.3013    -1.0023    -0.1232	C.2	1	noname	-0.0203
13	C12     1.3574    -1.5203    -0.9364	C.2	1	noname	-0.0381
14	C13    -0.8988    -2.3167    -0.5525	C.2	1	noname	-0.0334
15	C14    -2.6795    -0.7356     0.1632	C.2	1	noname	-0.0334
16	C15    -2.1151     1.5641     0.7394	C.2	1	noname	-0.0416
17	C16     0.4221    -2.5636    -0.9762	C.2	1	noname	-0.0412
18	C17    -3.0695     0.5368     0.6435	C.2	1	noname	-0.0417
19	C18    -1.8597    -3.3586    -0.6277	C.2	1	noname	-0.0456
20	C19    -3.6522    -1.7516    -0.0539	C.2	1	noname	-0.0456
21	C20    -3.2353    -3.0650    -0.4243	C.2	1	noname	-0.0529
22	H1     3.8016    -0.4916    -0.5084	H	1	noname	0.0682
23	H2     5.2044     0.9397     0.9306	H	1	noname	0.0634
24	H3     3.5827     2.5966     2.1511	H	1	noname	0.0297
25	H4     4.5395     3.5103     1.0450	H	1	noname	0.0297
26	H5     2.0002     3.9888     1.0014	H	1	noname	0.0317
27	H6     2.8017     3.5888    -0.5899	H	1	noname	0.0317
28	H7    -0.1299     3.3226     0.6967	H	1	noname	0.0632
29	H8     2.3093    -1.6925    -1.2600	H	1	noname	0.0629
30	H9    -2.3942     2.4829     1.0834	H	1	noname	0.0629
31	H10     0.6941    -3.4892    -1.3074	H	1	noname	0.0629
32	H11    -4.0368     0.7074     0.9185	H	1	noname	0.0629
33	H12    -1.5642    -4.3143    -0.8270	H	1	noname	0.0629
34	H13    -4.6444    -1.5415     0.0550	H	1	noname	0.0629
35	H14    -3.9316    -3.8006    -0.5442	H	1	noname	0.0623
@<TRIPOS>BOND
1	2	1	1
2	3	1	1
3	2	3	1
4	2	4	1
5	2	22	1
6	3	5	1
7	3	23	1
8	4	7	2
9	4	8	1
10	5	6	1
11	5	24	1
12	5	25	1
13	6	7	1
14	6	26	1
15	6	27	1
16	7	10	1
17	8	9	2
18	8	13	1
19	9	11	1
20	9	12	1
21	10	11	2
22	10	28	1
23	11	16	1
24	12	14	1
25	12	15	2
26	13	17	2
27	13	29	1
28	14	17	1
29	14	19	2
30	15	18	1
31	15	20	1
32	16	18	2
33	16	30	1
34	17	31	1
35	18	32	1
36	19	21	1
37	19	33	1
38	20	21	2
39	20	34	1
40	21	35	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1