@<TRIPOS>MOLECULE
72710738
37 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1    -4.6550    -4.1814     0.5282	S	1	noname	-0.1211
2	O1    -0.7268     2.7120    -2.0019	O.3	1	noname	-0.3489
3	O2    -5.2565    -3.8961     1.9721	O.2	1	noname	-0.1996
4	O3    -3.5978    -5.3655     0.6189	O.2	1	noname	-0.1996
5	O4     0.1397    -0.9078    -7.2790	O.3	1	noname	-0.2853
6	N1    -0.2027     1.9242    -2.8796	N.2	1	noname	-0.1653
7	N2    -5.9330    -4.6298    -0.5514	N.3	1	noname	-0.0107
8	C1    -1.6041     0.6357    -1.6684	C.2	1	noname	0.0674
9	C2    -2.4805    -0.4443    -1.1546	C.2	1	noname	-0.0071
10	C3    -0.6459     0.6623    -2.7305	C.2	1	noname	0.0895
11	C4    -1.5358     1.9789    -1.2165	C.2	1	noname	0.0887
12	C5    -0.1794    -0.3366    -3.6299	C.2	1	noname	-0.0180
13	C6    -3.8694    -2.7465    -0.0670	C.2	1	noname	0.0281
14	C7    -3.2032    -0.4020     0.0999	C.2	1	noname	-0.0125
15	C8    -2.6785    -1.6438    -1.8961	C.2	1	noname	-0.0125
16	C9    -3.8523    -1.5350     0.6583	C.2	1	noname	0.0187
17	C10    -3.3164    -2.7906    -1.3652	C.2	1	noname	0.0187
18	C11    -2.1567     2.7201    -0.1088	C.3	1	noname	0.0607
19	C12    -0.1978    -0.0660    -5.0393	C.2	1	noname	0.0005
20	C13     0.2316    -1.6275    -3.1620	C.2	1	noname	-0.0391
21	C14     0.1397    -1.1117    -5.9442	C.2	1	noname	0.0082
22	C15     0.5272    -2.6919    -4.0612	C.2	1	noname	-0.0422
23	C16     0.4609    -2.4130    -5.4520	C.2	1	noname	-0.0172
24	H1    -3.2834     0.4224     0.6506	H	1	noname	0.0629
25	H2    -2.3678    -1.7037    -2.8714	H	1	noname	0.0629
26	H3    -4.3009    -1.4743     1.5724	H	1	noname	0.0639
27	H4    -3.3763    -3.6454    -1.9185	H	1	noname	0.0639
28	H5    -2.7610     3.5339    -0.5097	H	1	noname	0.0301
29	H6    -2.7907     2.0471     0.4685	H	1	noname	0.0301
30	H7    -1.3788     3.1289     0.5361	H	1	noname	0.0301
31	H8    -0.4484     0.8598    -5.3865	H	1	noname	0.0657
32	H9     0.3146    -1.7883    -2.1582	H	1	noname	0.0629
33	H10     0.7771    -3.6196    -3.7189	H	1	noname	0.0623
34	H11     0.6478    -3.1629    -6.1177	H	1	noname	0.0650
35	H12    -6.8347    -4.4380    -0.1102	H	1	noname	0.1404
36	H13    -5.8638    -5.6267    -0.7657	H	1	noname	0.1404
37	H14    -0.1163     0.0191    -7.4678	H	1	noname	0.2181
@<TRIPOS>BOND
1	1	3	2
2	1	4	2
3	1	7	1
4	1	13	1
5	2	6	1
6	2	11	1
7	5	21	1
8	5	37	1
9	6	10	2
10	7	35	1
11	7	36	1
12	8	9	1
13	8	10	1
14	8	11	2
15	9	14	2
16	9	15	1
17	10	12	1
18	11	18	1
19	12	19	2
20	12	20	1
21	13	16	2
22	13	17	1
23	14	16	1
24	14	24	1
25	15	17	2
26	15	25	1
27	16	26	1
28	17	27	1
29	18	28	1
30	18	29	1
31	18	30	1
32	19	21	1
33	19	31	1
34	20	22	2
35	20	32	1
36	21	23	2
37	22	23	1
38	22	33	1
39	23	34	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1