@<TRIPOS>MOLECULE
112500501
38 38 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     0.2311     4.2247     4.1196	S.3	1	noname	-0.1056
2	O1    -2.6575     0.0590     3.8141	O.3	1	noname	-0.2785
3	O2     0.7331     3.5493     1.2938	O.3	1	noname	-0.2741
4	N1    -1.6799    -2.7470     0.5280	N.3	1	noname	-0.3276
5	C1    -2.0523    -0.4069     1.1238	C.3	1	noname	0.0275
6	C2    -1.1207    -1.6127     1.2616	C.3	1	noname	0.0053
7	C3    -1.4939     0.7258     1.8564	C.2	1	noname	-0.0176
8	C4    -1.8223     0.9188     3.1932	C.2	1	noname	-0.0111
9	C5    -0.6339     1.6111     1.2171	C.2	1	noname	-0.0186
10	C6     0.2543    -1.2630     0.6891	C.3	1	noname	-0.0497
11	C7    -0.1022     2.6895     1.9146	C.2	1	noname	0.0044
12	C8    -0.4306     2.8826     3.2514	C.2	1	noname	0.0007
13	C9    -1.2906     1.9972     3.8907	C.2	1	noname	-0.0033
14	C10     1.7861     3.7371     4.8839	C.3	1	noname	-0.0047
15	C11    -3.9961     0.5094     3.6663	C.3	1	noname	0.0423
16	C12    -0.0198     4.6027     0.7106	C.3	1	noname	0.0423
17	C13     2.3713     4.9241     5.6516	C.3	1	noname	-0.0558
18	H1    -3.0319    -0.6561     1.5317	H	1	noname	0.0332
19	H2    -2.1533    -0.1443     0.0707	H	1	noname	0.0332
20	H3    -1.0197    -1.8753     2.3147	H	1	noname	0.0462
21	H4    -0.3929     1.4694     0.2362	H	1	noname	0.0654
22	H5     0.6712    -0.4173     1.2360	H	1	noname	0.0246
23	H6     0.9180    -2.1220     0.7873	H	1	noname	0.0246
24	H7     0.1533    -1.0004    -0.3640	H	1	noname	0.0246
25	H8    -1.5315     2.1389     4.8717	H	1	noname	0.0663
26	H9    -2.5984    -2.9806     0.9104	H	1	noname	0.1186
27	H10    -1.7746    -2.5008    -0.4594	H	1	noname	0.1186
28	H11     1.6092     2.9107     5.5723	H	1	noname	0.0381
29	H12     2.4878     3.4225     4.1113	H	1	noname	0.0381
30	H13    -4.6705    -0.1848     4.1676	H	1	noname	0.0535
31	H14    -4.2477     0.5594     2.6070	H	1	noname	0.0535
32	H15    -4.0974     1.4994     4.1110	H	1	noname	0.0535
33	H16     3.3130     4.6288     6.1145	H	1	noname	0.0239
34	H17     1.6697     5.2387     6.4242	H	1	noname	0.0239
35	H18     2.5483     5.7505     4.9632	H	1	noname	0.0239
36	H19     0.6546     5.2969     0.2093	H	1	noname	0.0535
37	H20    -0.7211     4.1899    -0.0145	H	1	noname	0.0535
38	H21    -0.5707     5.1299     1.4895	H	1	noname	0.0535
@<TRIPOS>BOND
1	1	12	1
2	1	14	1
3	2	8	1
4	2	15	1
5	3	11	1
6	3	16	1
7	4	6	1
8	4	26	1
9	4	27	1
10	5	6	1
11	5	7	1
12	5	18	1
13	5	19	1
14	6	10	1
15	6	20	1
16	7	8	1
17	7	9	2
18	8	13	2
19	9	11	1
20	9	21	1
21	10	22	1
22	10	23	1
23	10	24	1
24	11	12	2
25	12	13	1
26	13	25	1
27	14	17	1
28	14	28	1
29	14	29	1
30	15	30	1
31	15	31	1
32	15	32	1
33	16	36	1
34	16	37	1
35	16	38	1
36	17	33	1
37	17	34	1
38	17	35	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1