@<TRIPOS>MOLECULE
90479106
39 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     0.5622     2.0303    -0.7083	S.3	1	noname	-0.0953
2	O1     5.3765     0.2825    -1.2840	O.3	1	noname	-0.2804
3	O2    -4.2396    -2.5936     0.2325	O.3	1	noname	-0.2168
4	O3    -4.5065    -2.5730     2.4688	O.2	1	noname	-0.2533
5	N1     0.2654    -0.7210     0.6082	N.3	1	noname	-0.0116
6	C1    -0.8844    -0.0044     0.4927	C.2	1	noname	-0.0031
7	C2    -3.3012     0.0986     0.8626	C.2	1	noname	-0.0459
8	C3    -0.9298     1.2783    -0.1475	C.2	1	noname	-0.0256
9	C4     1.5364    -0.3848     0.2236	C.2	1	noname	-0.0165
10	C5    -4.5280    -0.4792     1.4036	C.3	1	noname	0.0671
11	C6    -2.0663    -0.5942     1.0256	C.2	1	noname	-0.0436
12	C7     1.8405     0.8523    -0.4202	C.2	1	noname	-0.0148
13	C8    -3.3547     1.3493     0.1777	C.2	1	noname	-0.0688
14	C9    -2.1724     1.9588    -0.3335	C.2	1	noname	-0.0344
15	C10     0.0148    -2.0683     0.2766	C.3	1	noname	-0.0033
16	C11     2.5453    -1.3686     0.4395	C.2	1	noname	-0.0404
17	C12    -4.7329     0.0107     2.8385	C.3	1	noname	-0.0490
18	C13     3.1622     1.1113    -0.9315	C.2	1	noname	-0.0065
19	C14     4.1414     0.0956    -0.7721	C.2	1	noname	-0.0174
20	C15     3.8482    -1.1170    -0.0832	C.2	1	noname	-0.0274
21	C16    -4.4243    -1.9355     1.3967	C.2	1	noname	0.1386
22	C17     5.4170    -0.2112    -2.6148	C.3	1	noname	0.0423
23	H1    -5.3753    -0.1724     0.7904	H	1	noname	0.0456
24	H2    -2.0299    -1.4901     1.5118	H	1	noname	0.0643
25	H3    -4.2537     1.8146     0.0521	H	1	noname	0.0626
26	H4    -2.2120     2.8553    -0.8183	H	1	noname	0.0635
27	H5     0.9365    -2.6428     0.3692	H	1	noname	0.0402
28	H6    -0.7366    -2.4753     0.9533	H	1	noname	0.0402
29	H7    -0.3493    -2.1284    -0.7490	H	1	noname	0.0402
30	H8     2.3415    -2.2264     0.9523	H	1	noname	0.0640
31	H9    -5.6488    -0.4207     3.2424	H	1	noname	0.0242
32	H10    -4.8104     1.0979     2.8436	H	1	noname	0.0242
33	H11    -3.8856    -0.2961     3.4517	H	1	noname	0.0242
34	H12     3.3867     1.9934    -1.3918	H	1	noname	0.0662
35	H13     4.5814    -1.8156     0.0380	H	1	noname	0.0650
36	H14    -3.7500    -3.4424     0.2218	H	1	noname	0.2213
37	H15     6.4142    -0.0603    -3.0282	H	1	noname	0.0535
38	H16     4.6870     0.3231    -3.2229	H	1	noname	0.0535
39	H17     5.1808    -1.2753    -2.6150	H	1	noname	0.0535
@<TRIPOS>BOND
1	1	8	1
2	1	12	1
3	2	19	1
4	2	22	1
5	3	21	1
6	3	36	1
7	4	21	2
8	5	6	1
9	5	9	1
10	5	15	1
11	6	8	2
12	6	11	1
13	7	10	1
14	7	11	2
15	7	13	1
16	8	14	1
17	9	12	2
18	9	16	1
19	10	17	1
20	10	21	1
21	10	23	1
22	11	24	1
23	12	18	1
24	13	14	2
25	13	25	1
26	14	26	1
27	15	27	1
28	15	28	1
29	15	29	1
30	16	20	2
31	16	30	1
32	17	31	1
33	17	32	1
34	17	33	1
35	18	19	2
36	18	34	1
37	19	20	1
38	20	35	1
39	22	37	1
40	22	38	1
41	22	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1