@<TRIPOS>MOLECULE
90478570
38 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -3.6124    -1.9130     2.1841	O.3	1	noname	-0.2770
2	O2    -1.4056    -1.8570     3.8266	O.3	1	noname	-0.2762
3	O3    -2.0191     7.4209    -1.8162	O.3	1	noname	-0.2762
4	O4    -3.3560     6.6841    -4.0916	O.3	1	noname	-0.2772
5	N1    -0.4425     2.2117    -1.0197	N.3	1	noname	-0.3092
6	C1    -1.7820     1.7745    -0.5108	C.3	1	noname	0.0365
7	C2    -1.6433     0.7530     0.5670	C.2	1	noname	-0.0524
8	C3    -0.4908     0.7763     1.4270	C.2	1	noname	-0.0504
9	C4     0.6453     1.7300     1.2398	C.3	1	noname	0.0152
10	C5     0.5284     2.6756     0.0184	C.3	1	noname	-0.0002
11	C6    -2.5906     2.9795     0.0240	C.3	1	noname	0.0169
12	C7    -2.7155    -0.1845     0.8061	C.2	1	noname	-0.0162
13	C8    -2.7905     3.9471    -1.0509	C.2	1	noname	-0.0595
14	C9    -0.3920    -0.1138     2.5355	C.2	1	noname	-0.0236
15	C10    -2.6120    -1.0457     1.9207	C.2	1	noname	0.0174
16	C11    -1.4683    -1.0149     2.7733	C.2	1	noname	0.0215
17	C12    -2.3026     5.2420    -0.9200	C.2	1	noname	-0.0255
18	C13    -3.4687     3.5733    -2.2053	C.2	1	noname	-0.0654
19	C14    -2.4929     6.1632    -1.9434	C.2	1	noname	0.0208
20	C15    -3.6590     4.4945    -3.2286	C.2	1	noname	-0.0254
21	C16    -3.1711     5.7894    -3.0977	C.2	1	noname	0.0154
22	H1    -2.3737     1.3679    -1.3373	H	1	noname	0.0519
23	H2     0.7762     2.3215     2.1460	H	1	noname	0.0329
24	H3     1.5408     1.1139     1.1588	H	1	noname	0.0329
25	H4    -3.5588     2.6349     0.3873	H	1	noname	0.0335
26	H5    -2.0431     3.4510     0.8401	H	1	noname	0.0335
27	H6     0.2493     3.6734     0.3568	H	1	noname	0.0431
28	H7     1.5106     2.8119    -0.4342	H	1	noname	0.0431
29	H8    -0.5671     2.9443    -1.7212	H	1	noname	0.1228
30	H9    -3.5252    -0.2236     0.1870	H	1	noname	0.0654
31	H10     0.4278    -0.1056     3.1423	H	1	noname	0.0654
32	H11    -1.8050     5.5163    -0.0730	H	1	noname	0.0653
33	H12    -3.8268     2.6230    -2.3013	H	1	noname	0.0626
34	H13    -4.1567     4.2202    -4.0757	H	1	noname	0.0651
35	H14    -4.3186    -1.8110     1.5122	H	1	noname	0.2183
36	H15    -0.5650    -1.7139     4.3096	H	1	noname	0.2183
37	H16    -1.5711     7.5151    -0.9497	H	1	noname	0.2183
38	H17    -3.8482     6.2602    -4.8254	H	1	noname	0.2183
@<TRIPOS>BOND
1	1	15	1
2	1	35	1
3	2	16	1
4	2	36	1
5	3	19	1
6	3	37	1
7	4	21	1
8	4	38	1
9	5	6	1
10	5	10	1
11	5	29	1
12	6	7	1
13	6	11	1
14	6	22	1
15	7	8	1
16	7	12	2
17	8	9	1
18	8	14	2
19	9	10	1
20	9	23	1
21	9	24	1
22	10	27	1
23	10	28	1
24	11	13	1
25	11	25	1
26	11	26	1
27	12	15	1
28	12	30	1
29	13	17	2
30	13	18	1
31	14	16	1
32	14	31	1
33	15	16	2
34	17	19	1
35	17	32	1
36	18	20	2
37	18	33	1
38	19	21	2
39	20	21	1
40	20	34	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1