@<TRIPOS>MOLECULE
76962256
39 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.7985     3.6577    -0.0101	S.3	1	noname	-0.1040
2	O1     0.4916     0.2629     2.9808	O.3	1	noname	-0.2785
3	O2     0.4998     3.0328    -1.7477	O.3	1	noname	-0.2741
4	O3     6.3124     3.1033    -1.8372	O.3	1	noname	-0.3836
5	N1    -2.3065    -2.5185     0.9653	N.3	1	noname	-0.3301
6	C1    -0.5302     0.7525     0.8957	C.2	1	noname	-0.0175
7	C2    -1.6077    -0.1880     1.1890	C.3	1	noname	0.0259
8	C3     0.4936     0.9453     1.8159	C.2	1	noname	-0.0113
9	C4    -0.5281     1.4551    -0.3036	C.2	1	noname	-0.0188
10	C5     1.5216     2.5433     0.3374	C.2	1	noname	0.0006
11	C6     0.4978     2.3505    -0.5828	C.2	1	noname	0.0046
12	C7    -1.2274    -1.5767     0.6716	C.3	1	noname	-0.0035
13	C8     1.5195     1.8407     1.5368	C.2	1	noname	-0.0032
14	C9     4.1315     2.7968    -0.8597	C.3	1	noname	0.0217
15	C10     5.2607     3.7824    -1.1670	C.3	1	noname	0.0557
16	C11    -0.2114     1.0077     3.9644	C.3	1	noname	0.0423
17	C12    -0.2017     4.2561    -1.5809	C.3	1	noname	0.0423
18	C13     7.3604     4.0180    -2.1224	C.3	1	noname	0.0356
19	H1    -2.5231     0.1441     0.6992	H	1	noname	0.0330
20	H2    -1.7678    -0.2328     2.2662	H	1	noname	0.0330
21	H3    -1.2794     1.3136    -0.9789	H	1	noname	0.0654
22	H4    -1.0674    -1.5319    -0.4056	H	1	noname	0.0429
23	H5    -0.3121    -1.9088     1.1614	H	1	noname	0.0429
24	H6     2.2708     1.9822     2.2120	H	1	noname	0.0663
25	H7     3.7552     2.3736    -1.7910	H	1	noname	0.0407
26	H8     4.5106     1.9967    -0.2240	H	1	noname	0.0407
27	H9     4.8817     4.5825    -1.8027	H	1	noname	0.0574
28	H10     5.6370     4.2056    -0.2357	H	1	noname	0.0574
29	H11    -2.0525    -3.4461     0.6197	H	1	noname	0.1184
30	H12    -3.1648    -2.2071     0.5060	H	1	noname	0.1184
31	H13    -0.2131     0.4568     4.9049	H	1	noname	0.0535
32	H14    -1.2381     1.1668     3.6347	H	1	noname	0.0535
33	H15     0.2773     1.9713     4.1086	H	1	noname	0.0535
34	H16    -0.2001     4.8070    -2.5214	H	1	noname	0.0535
35	H17    -1.2295     4.0479    -1.2836	H	1	noname	0.0535
36	H18     0.2859     4.8524    -0.8096	H	1	noname	0.0535
37	H19     8.1677     3.4967    -2.6369	H	1	noname	0.0529
38	H20     6.9814     4.8181    -2.7582	H	1	noname	0.0529
39	H21     7.7367     4.4412    -1.1911	H	1	noname	0.0529
@<TRIPOS>BOND
1	1	10	1
2	1	14	1
3	2	8	1
4	2	16	1
5	3	11	1
6	3	17	1
7	4	15	1
8	4	18	1
9	5	12	1
10	5	29	1
11	5	30	1
12	6	7	1
13	6	8	1
14	6	9	2
15	7	12	1
16	7	19	1
17	7	20	1
18	8	13	2
19	9	11	1
20	9	21	1
21	10	11	2
22	10	13	1
23	12	22	1
24	12	23	1
25	13	24	1
26	14	15	1
27	14	25	1
28	14	26	1
29	15	27	1
30	15	28	1
31	16	31	1
32	16	32	1
33	16	33	1
34	17	34	1
35	17	35	1
36	17	36	1
37	18	37	1
38	18	38	1
39	18	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1