@<TRIPOS>MOLECULE
DB04331
36 37 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -2.3205    -5.0438    -1.2327	S.2	1	noname	-0.1241
2	C1    -2.2897    -3.3797    -0.8865	C.2	1	noname	-0.0677
3	N1    -3.1920    -2.4094    -1.4542	N.3	1	noname	-0.0206
4	N2    -1.3270    -2.7280     0.0441	N.3	1	noname	-0.1133
5	C2    -2.8816    -1.1125    -1.6185	C.2	1	noname	-0.0417
6	C3    -0.7461    -1.5002    -0.5544	C.3	1	noname	0.0708
7	C4    -1.7122    -0.6056    -1.2193	C.2	1	noname	0.0785
8	C5    -3.8344    -0.2468    -2.2411	C.3	1	noname	-0.0288
9	C6     0.1660    -0.7565     0.3411	C.2	1	noname	-0.0361
10	C7    -1.4185     0.7069    -1.4215	C.2	1	noname	0.1093
11	C8     1.5586    -0.9225     0.0634	C.2	1	noname	-0.0220
12	C9    -0.3287     0.2488     1.2414	C.2	1	noname	-0.0627
13	O1    -0.2319     1.0637    -1.5860	O.2	1	noname	-0.2559
14	O2    -2.4086     1.6243    -1.4445	O.3	1	noname	-0.2064
15	C10     2.4742     0.0437     0.5768	C.2	1	noname	0.0008
16	C11     0.5835     1.2262     1.7301	C.2	1	noname	-0.0497
17	C12    -2.1020     2.9947    -1.6555	C.3	1	noname	0.0539
18	O3     3.7971    -0.0621     0.3292	O.3	1	noname	-0.2858
19	C13     1.9629     1.1273     1.3595	C.2	1	noname	-0.0320
20	C14    -2.5706     3.8135    -0.4510	C.3	1	noname	-0.0409
21	H1    -4.1205    -2.6595    -1.7631	H	1	noname	0.1357
22	H2    -1.0973    -3.0747     0.9645	H	1	noname	0.1309
23	H3    -0.1294    -1.8989    -1.3599	H	1	noname	0.0574
24	H4    -4.4076     0.2741    -1.4742	H	1	noname	0.0290
25	H5    -3.3124     0.4814    -2.8619	H	1	noname	0.0290
26	H6    -4.5094    -0.8359    -2.8619	H	1	noname	0.0290
27	H7     1.9144    -1.7671    -0.5267	H	1	noname	0.0653
28	H8    -1.3747     0.2695     1.5473	H	1	noname	0.0626
29	H9     0.2334     2.0329     2.3740	H	1	noname	0.0623
30	H10    -1.0140     3.0463    -1.6963	H	1	noname	0.0570
31	H11    -2.6947     3.2955    -2.5195	H	1	noname	0.0570
32	H12     4.2762    -0.1004     1.1602	H	1	noname	0.2181
33	H13     2.6507     1.9073     1.6861	H	1	noname	0.0650
34	H14    -2.8813     3.1398     0.3476	H	1	noname	0.0254
35	H15    -1.7527     4.4420    -0.0986	H	1	noname	0.0254
36	H16    -3.4116     4.4420    -0.7439	H	1	noname	0.0254
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	4	6	1
6	5	7	2
7	5	8	1
8	6	9	1
9	6	7	1
10	7	10	1
11	9	11	2
12	9	12	1
13	10	13	2
14	10	14	1
15	11	15	1
16	12	16	2
17	14	17	1
18	15	18	1
19	15	19	2
20	16	19	1
21	17	20	1
22	3	21	1
23	4	22	1
24	6	23	1
25	8	24	1
26	8	25	1
27	8	26	1
28	11	27	1
29	12	28	1
30	16	29	1
31	17	30	1
32	17	31	1
33	18	32	1
34	19	33	1
35	20	34	1
36	20	35	1
37	20	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1