@<TRIPOS>MOLECULE
76956927
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     3.5446    -0.8517     0.3092	O.3	1	noname	-0.3688
2	O2     1.1634    -4.1008    -1.6116	O.2	1	noname	-0.2758
3	N1     1.4360    -1.8029    -1.7684	N.3	1	noname	-0.1304
4	C1     2.2533    -0.6362     0.8760	C.3	1	noname	0.1099
5	C2     1.3885     0.0522    -0.1315	C.2	1	noname	-0.0142
6	C3     1.6817    -1.9421     1.3474	C.2	1	noname	0.0074
7	C4     1.0919    -0.5354    -1.4128	C.2	1	noname	-0.0067
8	C5     1.2870    -3.0128     0.4679	C.2	1	noname	0.0037
9	C6     1.2905    -3.0147    -1.0061	C.2	1	noname	0.0908
10	C7     0.9019     1.3681     0.1660	C.2	1	noname	-0.0396
11	C8     1.5690    -2.1051     2.7712	C.2	1	noname	-0.0311
12	C9     0.4035     0.1998    -2.4284	C.2	1	noname	-0.0312
13	C10     0.8122    -4.2514     1.0174	C.2	1	noname	-0.0088
14	C11     2.0087    -1.9476    -3.0487	C.3	1	noname	-0.0003
15	C12     0.1817     2.0850    -0.8310	C.2	1	noname	-0.0578
16	C13     4.1212     0.3972    -0.0434	C.3	1	noname	0.0451
17	C14    -0.0417     1.5096    -2.1104	C.2	1	noname	-0.0529
18	C15     1.0842    -3.3294     3.3032	C.2	1	noname	-0.0352
19	C16     0.7210    -4.3805     2.4261	C.2	1	noname	-0.0443
20	C17     5.5061     0.1661    -0.6513	C.3	1	noname	-0.0415
21	H1     2.4620     0.0620     1.7084	H	1	noname	0.0707
22	H2     1.0699     1.7856     1.0814	H	1	noname	0.0627
23	H3     1.8361    -1.3449     3.3965	H	1	noname	0.0626
24	H4     0.2381    -0.2037    -3.3505	H	1	noname	0.0639
25	H5     0.5457    -5.0232     0.4062	H	1	noname	0.0630
26	H6     1.3898    -2.6132    -3.6505	H	1	noname	0.0403
27	H7     2.0696    -0.9725    -3.5318	H	1	noname	0.0403
28	H8     3.0094    -2.3691    -2.9536	H	1	noname	0.0403
29	H9    -0.1761     3.0178    -0.6254	H	1	noname	0.0622
30	H10     3.4839     0.8989    -0.7716	H	1	noname	0.0563
31	H11     4.2144     1.0187     0.8471	H	1	noname	0.0563
32	H12    -0.5351     2.0520    -2.8194	H	1	noname	0.0623
33	H13     0.9980    -3.4512     4.3123	H	1	noname	0.0622
34	H14     0.3830    -5.2583     2.8206	H	1	noname	0.0622
35	H15     5.9486     1.1247    -0.9220	H	1	noname	0.0254
36	H16     5.4129    -0.4555    -1.5419	H	1	noname	0.0254
37	H17     6.1434    -0.3356     0.0769	H	1	noname	0.0254
@<TRIPOS>BOND
1	4	1	1
2	1	16	1
3	2	9	2
4	3	7	1
5	3	9	1
6	3	14	1
7	4	5	1
8	4	6	1
9	4	21	1
10	5	7	1
11	5	10	2
12	6	8	1
13	6	11	2
14	7	12	2
15	8	9	1
16	8	13	2
17	10	15	1
18	10	22	1
19	11	18	1
20	11	23	1
21	12	17	1
22	12	24	1
23	13	19	1
24	13	25	1
25	14	26	1
26	14	27	1
27	14	28	1
28	15	17	2
29	15	29	1
30	16	20	1
31	16	30	1
32	16	31	1
33	17	32	1
34	18	19	2
35	18	33	1
36	19	34	1
37	20	35	1
38	20	36	1
39	20	37	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1