@<TRIPOS>MOLECULE
72710780
39 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -0.5676     1.7848    -1.1291	S.3	1	noname	-0.0856
2	O1     0.7700    -1.5082    -0.3050	O.2	1	noname	-0.2808
3	O2    -3.8799     2.4404     1.8966	O.3	1	noname	-0.2081
4	O3    -2.9230     2.6293    -0.1334	O.2	1	noname	-0.2583
5	N1     2.1139     1.1620    -1.8811	N.3	1	noname	-0.2837
6	N2     0.5132     0.6021     0.8441	N.3	1	noname	0.0418
7	C1     2.1335     2.4279    -2.7171	C.3	1	noname	-0.0003
8	C2     3.0858     0.0605    -2.2941	C.3	1	noname	-0.0003
9	C3     3.2783     2.6062    -3.7621	C.3	1	noname	-0.0403
10	C4     3.2805    -0.0900    -3.8259	C.3	1	noname	-0.0403
11	C5     3.6525     1.2732    -4.5012	C.3	1	noname	-0.0509
12	C6     0.7384     0.5957    -1.6230	C.3	1	noname	0.1366
13	C7     0.6831    -0.2616    -0.3373	C.2	1	noname	0.0833
14	C8    -0.7551     1.3046     0.6231	C.2	1	noname	-0.0050
15	C9     1.3816     0.7264     1.9479	C.3	1	noname	-0.0001
16	C10    -1.7609     1.5292     1.4638	C.2	1	noname	0.0846
17	C11    -2.8590     2.2124     1.0433	C.2	1	noname	0.1061
18	C12    -5.2074     2.5459     1.4035	C.3	1	noname	0.0539
19	C13    -6.1653     2.8032     2.5685	C.3	1	noname	-0.0409
20	H1     2.7571    -0.8902    -1.8744	H	1	noname	0.0431
21	H2     4.0644     0.3714    -1.9285	H	1	noname	0.0431
22	H3     1.1692     2.5531    -3.2097	H	1	noname	0.0431
23	H4     2.1255     3.2813    -2.0390	H	1	noname	0.0431
24	H5     2.3650    -0.4786    -4.2721	H	1	noname	0.0279
25	H6     4.0401    -0.8415    -4.0412	H	1	noname	0.0279
26	H7     2.9872     3.3587    -4.4951	H	1	noname	0.0279
27	H8     4.1635     2.9089    -3.2027	H	1	noname	0.0279
28	H9     3.2551     1.2965    -5.5159	H	1	noname	0.0267
29	H10     4.7379     1.3071    -4.5954	H	1	noname	0.0267
30	H11     0.3765     0.0206    -2.4745	H	1	noname	0.0688
31	H12     1.4873    -0.2415     2.4379	H	1	noname	0.0403
32	H13     0.9708     1.4481     2.6540	H	1	noname	0.0403
33	H14     2.3581     1.0687     1.6053	H	1	noname	0.0403
34	H15    -1.7102     1.1990     2.3958	H	1	noname	0.0709
35	H16    -5.4842     1.6176     0.9038	H	1	noname	0.0570
36	H17    -5.2672     3.3718     0.6947	H	1	noname	0.0570
37	H18    -7.1842     2.8842     2.1900	H	1	noname	0.0254
38	H19    -6.1055     1.9773     3.2773	H	1	noname	0.0254
39	H20    -5.8885     3.7316     3.0682	H	1	noname	0.0254
@<TRIPOS>BOND
1	1	12	1
2	1	14	1
3	2	13	2
4	3	17	1
5	3	18	1
6	4	17	2
7	5	7	1
8	5	8	1
9	12	5	1
10	6	13	1
11	6	14	1
12	6	15	1
13	7	9	1
14	7	22	1
15	7	23	1
16	8	10	1
17	8	20	1
18	8	21	1
19	9	11	1
20	9	26	1
21	9	27	1
22	10	11	1
23	10	24	1
24	10	25	1
25	11	28	1
26	11	29	1
27	12	13	1
28	12	30	1
29	14	16	2
30	15	31	1
31	15	32	1
32	15	33	1
33	16	17	1
34	16	34	1
35	18	19	1
36	18	35	1
37	18	36	1
38	19	37	1
39	19	38	1
40	19	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1