@<TRIPOS>MOLECULE
76956926
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     3.7566    -0.6568     0.3166	O.3	1	noname	-0.3688
2	O2    -1.5898    -2.7673     1.1464	O.2	1	noname	-0.2758
3	N1    -0.6098    -1.0924    -0.0960	N.3	1	noname	-0.1304
4	C1     2.3510    -0.9711     0.3929	C.3	1	noname	0.1099
5	C2     1.4913     0.2229     0.0866	C.2	1	noname	-0.0142
6	C3     1.9284    -1.6957     1.6506	C.2	1	noname	0.0074
7	C4     0.0774     0.0757    -0.2194	C.2	1	noname	-0.0067
8	C5     0.5776    -2.2010     1.8724	C.2	1	noname	0.0037
9	C6    -0.5879    -2.0415     0.9683	C.2	1	noname	0.0908
10	C7     2.0691     1.5336     0.0010	C.2	1	noname	-0.0396
11	C8     2.9218    -1.9336     2.6564	C.2	1	noname	-0.0311
12	C9    -0.7049     1.1752    -0.6831	C.2	1	noname	-0.0312
13	C10     0.2649    -2.9433     3.0412	C.2	1	noname	-0.0088
14	C11    -1.4640    -1.4090    -1.1721	C.3	1	noname	-0.0003
15	C12     1.2837     2.6296    -0.4282	C.2	1	noname	-0.0578
16	C13     4.0708    -0.2078    -0.9934	C.3	1	noname	0.0451
17	C14    -0.0846     2.4483    -0.7838	C.2	1	noname	-0.0529
18	C15     2.5991    -2.6657     3.8247	C.2	1	noname	-0.0352
19	C16     1.2850    -3.1728     4.0142	C.2	1	noname	-0.0443
20	C17     5.5618     0.1256    -1.0744	C.3	1	noname	-0.0415
21	H1     2.2390    -1.6717    -0.4388	H	1	noname	0.0707
22	H2     3.0479     1.6756     0.2500	H	1	noname	0.0627
23	H3     3.8675    -1.5732     2.5295	H	1	noname	0.0626
24	H4    -1.6851     1.0497    -0.9359	H	1	noname	0.0639
25	H5    -0.6768    -3.3083     3.1844	H	1	noname	0.0630
26	H6    -2.4891    -1.4901    -0.8107	H	1	noname	0.0403
27	H7    -1.4055    -0.6236    -1.9257	H	1	noname	0.0403
28	H8    -1.1577    -2.3581    -1.6121	H	1	noname	0.0403
29	H9     1.7010     3.5588    -0.4836	H	1	noname	0.0622
30	H10     3.4863     0.6834    -1.2219	H	1	noname	0.0563
31	H11     3.8341    -0.9918    -1.7128	H	1	noname	0.0563
32	H12    -0.6267     3.2459    -1.1159	H	1	noname	0.0623
33	H13     3.3135    -2.8300     4.5340	H	1	noname	0.0622
34	H14     1.0677    -3.7071     4.8554	H	1	noname	0.0622
35	H15     5.8029     0.4703    -2.0800	H	1	noname	0.0254
36	H16     5.7984     0.9096    -0.3551	H	1	noname	0.0254
37	H17     6.1463    -0.7656    -0.8459	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