@<TRIPOS>MOLECULE
71586961
40 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     3.1778     4.3760     1.1488	S	1	noname	0.0270
2	O1     0.2164     2.5997    -2.3197	O.2	1	noname	-0.2955
3	O2     2.9900     5.2621     2.5978	O.3	1	noname	-0.1453
4	O3     3.4351     5.3683    -0.0714	O.2	1	noname	-0.1606
5	O4     4.4393     3.4001     1.3276	O.2	1	noname	-0.1606
6	N1     0.8699     1.4650    -0.4577	N.3	1	noname	-0.0715
7	C1    -3.5487     0.7276     0.1494	C.3	1	noname	-0.0528
8	C2    -2.0627     0.9902    -0.0346	C.3	1	noname	-0.0450
9	C3    -3.6930    -0.0194     1.5000	C.3	1	noname	-0.0533
10	C4    -1.6074     1.6563    -1.3384	C.3	1	noname	0.0214
11	C5    -5.1711    -0.3438     1.7285	C.3	1	noname	-0.0535
12	C6    -5.4065    -1.0809     3.0634	C.3	1	noname	-0.0561
13	C7    -0.1257     1.8619    -1.3645	C.2	1	noname	0.0414
14	C8     2.0149     2.3170    -0.2448	C.3	1	noname	0.0241
15	C9     1.6748     3.3897     0.8197	C.3	1	noname	0.0954
16	C10     0.8965     0.2536     0.3405	C.3	1	noname	-0.0057
17	C11    -6.8901    -1.4001     3.2961	C.3	1	noname	-0.0654
18	H1    -4.1403     1.6497     0.1597	H	1	noname	0.0267
19	H2    -3.9644     0.1184    -0.6651	H	1	noname	0.0267
20	H3    -1.6849     1.6015     0.8035	H	1	noname	0.0271
21	H4    -1.6271    -0.0092    -0.0397	H	1	noname	0.0271
22	H5    -3.3093     0.5960     2.3146	H	1	noname	0.0266
23	H6    -3.1080    -0.9422     1.4934	H	1	noname	0.0266
24	H7    -2.0837     2.6433    -1.4135	H	1	noname	0.0361
25	H8    -1.9416     1.1224    -2.2308	H	1	noname	0.0361
26	H9    -5.7148     0.6012     1.7155	H	1	noname	0.0266
27	H10    -5.5004    -0.9627     0.8927	H	1	noname	0.0266
28	H11    -5.0568    -0.4630     3.8912	H	1	noname	0.0264
29	H12    -4.8509    -2.0194     3.0700	H	1	noname	0.0264
30	H13     2.3214     2.8246    -1.1669	H	1	noname	0.0449
31	H14     2.9043     1.7575     0.0844	H	1	noname	0.0449
32	H15     0.8820     4.0541     0.4694	H	1	noname	0.0501
33	H16     1.3391     2.9415     1.7529	H	1	noname	0.0501
34	H17     0.4664     0.4223     1.3435	H	1	noname	0.0399
35	H18     0.3346    -0.5295    -0.1687	H	1	noname	0.0399
36	H19     1.9341    -0.0300     0.5168	H	1	noname	0.0399
37	H20    -7.0052    -1.9187     4.2479	H	1	noname	0.0230
38	H21    -7.4625    -0.4727     3.3162	H	1	noname	0.0230
39	H22    -7.2559    -2.0355     2.4895	H	1	noname	0.0230
40	H23     3.1165     4.6651     3.3646	H	1	noname	0.2384
@<TRIPOS>BOND
1	1	3	1
2	1	4	2
3	1	5	2
4	1	15	1
5	2	13	2
6	3	40	1
7	6	13	1
8	6	14	1
9	6	16	1
10	7	8	1
11	7	9	1
12	7	18	1
13	7	19	1
14	8	10	1
15	8	20	1
16	8	21	1
17	9	11	1
18	9	22	1
19	9	23	1
20	10	13	1
21	10	24	1
22	10	25	1
23	11	12	1
24	11	26	1
25	11	27	1
26	12	17	1
27	12	28	1
28	12	29	1
29	14	15	1
30	14	30	1
31	14	31	1
32	15	32	1
33	15	33	1
34	16	34	1
35	16	35	1
36	16	36	1
37	17	37	1
38	17	38	1
39	17	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1