@<TRIPOS>MOLECULE
50078833
34 35 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     3.2196     0.5641     1.4833	O.2	1	noname	-0.2567
2	C1     2.2205     0.3876     0.7532	C.2	1	noname	0.1122
3	O2     1.1849    -0.4139     1.1794	O.3	1	noname	-0.1502
4	C2     2.1480     1.0099    -0.5145	C.2	1	noname	0.0697
5	C3     0.0558    -0.6564     0.4244	C.2	1	noname	0.0142
6	C4     1.0069     0.7901    -1.3189	C.2	1	noname	0.0041
7	C5    -0.0551    -0.0373    -0.8796	C.2	1	noname	-0.0330
8	C6    -0.9735    -1.5035     0.9197	C.2	1	noname	-0.0228
9	C7     0.9213     1.4289    -2.6290	C.3	1	noname	-0.0389
10	C8    -1.1962    -0.2617    -1.7028	C.2	1	noname	-0.0396
11	C9    -2.1194    -1.7057     0.0976	C.2	1	noname	-0.0208
12	C10    -2.2310    -1.0987    -1.1849	C.2	1	noname	-0.0657
13	N1    -3.1147    -2.4852     0.5420	N.3	1	noname	-0.1340
14	C11    -4.0469    -1.6992     1.2500	C.3	1	noname	0.0002
15	C12    -2.5899    -3.4760     1.3970	C.3	1	noname	0.0002
16	C13    -5.1833    -2.5891     1.7574	C.3	1	noname	-0.0520
17	C14    -1.5783    -4.3289     0.6287	C.3	1	noname	-0.0520
18	H1     2.9584     1.6485    -0.8658	H	1	noname	0.0689
19	H2    -0.8872    -1.9812     1.8956	H	1	noname	0.0667
20	H3     0.8707     0.6637    -3.4036	H	1	noname	0.0280
21	H4     0.0266     2.0499    -2.6726	H	1	noname	0.0280
22	H5     1.8027     2.0499    -2.7887	H	1	noname	0.0280
23	H6    -1.2746     0.1899    -2.6918	H	1	noname	0.0630
24	H7    -3.1254    -1.2781    -1.7814	H	1	noname	0.0639
25	H8    -3.5039    -1.3159     2.1139	H	1	noname	0.0431
26	H9    -4.4590    -1.0080     0.5147	H	1	noname	0.0431
27	H10    -2.0542    -2.9317     2.1747	H	1	noname	0.0431
28	H11    -3.4376    -4.1087     1.6599	H	1	noname	0.0431
29	H12    -5.1849    -2.5904     2.8474	H	1	noname	0.0243
30	H13    -6.1361    -2.2048     1.3931	H	1	noname	0.0243
31	H14    -5.0386    -3.6062     1.3931	H	1	noname	0.0243
32	H15    -0.9436    -4.8641     1.3349	H	1	noname	0.0243
33	H16    -2.1091    -5.0455     0.0019	H	1	noname	0.0243
34	H17    -0.9617    -3.6847     0.0019	H	1	noname	0.0243
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	4	6	2
6	5	7	2
7	5	8	1
8	6	9	1
9	6	7	1
10	7	10	1
11	8	11	2
12	10	12	2
13	11	13	1
14	11	12	1
15	13	14	1
16	13	15	1
17	14	16	1
18	15	17	1
19	4	18	1
20	8	19	1
21	9	20	1
22	9	21	1
23	9	22	1
24	10	23	1
25	12	24	1
26	14	25	1
27	14	26	1
28	15	27	1
29	15	28	1
30	16	29	1
31	16	30	1
32	16	31	1
33	17	32	1
34	17	33	1
35	17	34	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1