@<TRIPOS>MOLECULE
86278222
36 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     2.0566     2.2268    -1.6695	O.2	1	noname	-0.2756
2	O2    -3.9194     6.2872    -3.6005	O.3	1	noname	-0.2168
3	O3    -2.5883     7.2357    -5.1501	O.2	1	noname	-0.2533
4	N1    -0.3139     1.6736    -1.3351	N.3	1	noname	-0.1303
5	C1    -1.0341     0.7729    -0.4030	C.3	1	noname	0.0370
6	C2     0.0168     0.1817     0.4065	C.2	1	noname	0.0003
7	C3     1.2712     0.6754     0.0266	C.2	1	noname	-0.0013
8	C4     1.1444     1.6123    -1.0754	C.2	1	noname	0.0906
9	C5    -0.8958     2.4317    -2.2744	C.2	1	noname	-0.0196
10	C6    -0.1343    -0.7721     1.4477	C.2	1	noname	-0.0363
11	C7    -2.1030     4.0045    -4.2230	C.2	1	noname	-0.0480
12	C8     2.4656     0.2643     0.6737	C.2	1	noname	-0.0098
13	C9    -2.2770     2.4091    -2.4284	C.2	1	noname	-0.0314
14	C10    -0.1182     3.2408    -3.0946	C.2	1	noname	-0.0314
15	C11    -2.7370     4.8306    -5.2464	C.3	1	noname	0.0671
16	C12    -2.8807     3.1955    -3.4027	C.2	1	noname	-0.0453
17	C13    -0.7218     4.0272    -4.0689	C.2	1	noname	-0.0453
18	C14     1.0532    -1.1679     2.1420	C.2	1	noname	-0.0362
19	C15     2.3333    -0.6558     1.7623	C.2	1	noname	-0.0446
20	C16    -1.8205     5.0024    -6.3698	C.3	1	noname	-0.0490
21	C17    -3.0819     6.1991    -4.6557	C.2	1	noname	0.1386
22	H1    -1.6951     1.3617     0.2332	H	1	noname	0.0490
23	H2    -1.7024     0.0569    -0.8814	H	1	noname	0.0490
24	H3    -1.0472    -1.1575     1.6897	H	1	noname	0.0626
25	H4     3.3782     0.6092     0.3761	H	1	noname	0.0630
26	H5    -2.8477     1.8154    -1.8265	H	1	noname	0.0639
27	H6     0.8954     3.2574    -2.9816	H	1	noname	0.0639
28	H7    -3.6489     4.3440    -5.5926	H	1	noname	0.0456
29	H8    -3.8942     3.1789    -3.5158	H	1	noname	0.0626
30	H9    -0.1511     4.6209    -4.6709	H	1	noname	0.0626
31	H10     0.9853    -1.8251     2.9192	H	1	noname	0.0622
32	H11     3.1645    -0.9505     2.2748	H	1	noname	0.0622
33	H12    -2.2938     5.6191    -7.1338	H	1	noname	0.0242
34	H13    -1.5748     4.0274    -6.7906	H	1	noname	0.0242
35	H14    -0.9086     5.4890    -6.0236	H	1	noname	0.0242
36	H15    -3.8212     7.0197    -2.9568	H	1	noname	0.2213
@<TRIPOS>BOND
1	1	8	2
2	2	21	1
3	2	36	1
4	3	21	2
5	4	5	1
6	4	8	1
7	4	9	1
8	5	6	1
9	5	22	1
10	5	23	1
11	6	7	1
12	6	10	2
13	7	8	1
14	7	12	2
15	9	13	2
16	9	14	1
17	10	18	1
18	10	24	1
19	11	15	1
20	11	16	2
21	11	17	1
22	12	19	1
23	12	25	1
24	13	16	1
25	13	26	1
26	14	17	2
27	14	27	1
28	15	20	1
29	15	21	1
30	15	28	1
31	16	29	1
32	17	30	1
33	18	19	2
34	18	31	1
35	19	32	1
36	20	33	1
37	20	34	1
38	20	35	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1