@<TRIPOS>MOLECULE
76961395
36 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     1.1094    -2.0145    -3.2012	O.2	1	noname	-0.2942
2	O2    -3.4960    -1.2900     1.2836	O.2	1	noname	-0.2634
3	O3    -0.9664     1.0572     3.8565	O.2	1	noname	-0.2893
4	N1    -1.6372    -0.9721    -0.1319	N.3	1	noname	-0.1089
5	N2    -2.1482    -0.0701     2.2084	N.3	1	noname	0.0907
6	C1     0.6866    -0.1897    -0.6940	C.2	1	noname	-0.0183
7	C2    -0.6838     0.0416    -0.3921	C.2	1	noname	-0.0099
8	C3     1.2256    -1.5217    -0.9437	C.3	1	noname	0.0376
9	C4    -1.7773    -2.1315    -0.9981	C.2	1	noname	0.0216
10	C5    -0.7758    -2.6273    -1.9330	C.2	1	noname	0.0107
11	C6     0.5250    -2.0712    -2.0906	C.2	1	noname	0.1048
12	C7    -1.0688     1.4034    -0.1780	C.2	1	noname	-0.0264
13	C8     1.6121     0.8967    -0.7516	C.2	1	noname	-0.0451
14	C9    -2.9731    -2.9173    -0.9639	C.2	1	noname	-0.0178
15	C10    -1.0444    -3.7535    -2.7630	C.2	1	noname	-0.0116
16	C11    -2.3959    -0.7619     1.0563	C.2	1	noname	0.0886
17	C12    -0.1264     2.4268    -0.0620	C.2	1	noname	-0.0515
18	C13     1.1993     2.1949    -0.4207	C.2	1	noname	-0.0545
19	C14    -3.1978    -4.0678    -1.7278	C.2	1	noname	-0.0337
20	C15    -2.2383    -4.4740    -2.6516	C.2	1	noname	-0.0458
21	C16    -0.9402     0.4461     2.7664	C.2	1	noname	0.0851
22	C17     0.3262     0.2604     2.0639	C.3	1	noname	0.0100
23	H1     1.0495    -2.1539    -0.0734	H	1	noname	0.0400
24	H2     2.2867    -1.3883    -1.1544	H	1	noname	0.0400
25	H3    -2.0444     1.6445    -0.0079	H	1	noname	0.0639
26	H4     2.5948     0.7530    -0.9852	H	1	noname	0.0626
27	H5    -3.7762    -2.6705    -0.4110	H	1	noname	0.0639
28	H6    -0.3618    -4.0804    -3.4548	H	1	noname	0.0630
29	H7    -0.4079     3.3347     0.3336	H	1	noname	0.0623
30	H8     1.8573     2.9741    -0.4309	H	1	noname	0.0622
31	H9    -4.0756    -4.5885    -1.6241	H	1	noname	0.0623
32	H10    -2.4112    -5.2934    -3.2350	H	1	noname	0.0622
33	H11    -2.9377     0.1014     2.7452	H	1	noname	0.1414
34	H12     1.1310     0.7188     2.6385	H	1	noname	0.0324
35	H13     0.2687     0.7288     1.0814	H	1	noname	0.0324
36	H14     0.5242    -0.8051     1.9474	H	1	noname	0.0324
@<TRIPOS>BOND
1	1	11	2
2	2	16	2
3	3	21	2
4	4	7	1
5	4	9	1
6	4	16	1
7	5	16	1
8	5	21	1
9	5	33	1
10	6	7	1
11	6	8	1
12	6	13	2
13	7	12	2
14	8	11	1
15	8	23	1
16	8	24	1
17	9	10	1
18	9	14	2
19	10	11	1
20	10	15	2
21	12	17	1
22	12	25	1
23	13	18	1
24	13	26	1
25	14	19	1
26	14	27	1
27	15	20	1
28	15	28	1
29	17	18	2
30	17	29	1
31	18	30	1
32	19	20	2
33	19	31	1
34	20	32	1
35	21	22	1
36	22	34	1
37	22	35	1
38	22	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1