@<TRIPOS>MOLECULE
57404255
39 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     1.8721     1.2778    -0.2189	S.3	1	noname	-0.1725
2	O1     1.9757     3.9962    -1.2224	O.2	1	noname	-0.2741
3	O2    -3.7760    -4.3679    -0.0580	O.3	1	noname	-0.2761
4	N1     0.3775     3.5636     0.3289	N.3	1	noname	-0.1123
5	N2     1.0427    -0.1833    -0.3880	N.2	1	noname	-0.1855
6	C1     2.2842     6.5609     0.5457	C.3	1	noname	-0.0324
7	C2     1.0847     5.8779    -0.1515	C.3	1	noname	0.0359
8	C3     2.0684     6.7464    -0.9754	C.3	1	noname	-0.0385
9	C4     2.0080     7.7592     1.4765	C.3	1	noname	-0.0617
10	C5     1.1735     4.4261    -0.3554	C.2	1	noname	0.1352
11	C6     0.4617     2.2232     0.1979	C.2	1	noname	0.0722
12	C7    -0.6092     1.3432     0.2699	C.2	1	noname	0.0540
13	C8    -0.2589     0.0092    -0.0910	C.2	1	noname	0.0623
14	C9    -1.9387     1.8769     0.6621	C.3	1	noname	0.0266
15	C10    -1.1065    -1.1245    -0.1447	C.2	1	noname	-0.0402
16	C11    -2.4430    -0.9744    -0.5835	C.2	1	noname	-0.0198
17	C12    -0.6465    -2.4101     0.2497	C.2	1	noname	-0.0198
18	C13    -3.3526    -2.0412    -0.4336	C.2	1	noname	-0.0214
19	C14    -1.5467    -3.4982     0.2908	C.2	1	noname	-0.0214
20	C15    -2.8985    -3.3266    -0.0546	C.2	1	noname	0.0125
21	C16    -3.8563    -4.9649    -1.3617	C.3	1	noname	0.0423
22	H1     3.0653     5.8615     0.8598	H	1	noname	0.0308
23	H2     0.0982     6.2982     0.0522	H	1	noname	0.0400
24	H3     1.6864     7.7144    -1.3094	H	1	noname	0.0277
25	H4     2.7861     6.2158    -1.6117	H	1	noname	0.0277
26	H5     2.9495     8.0639     1.9464	H	1	noname	0.0233
27	H6     1.3007     7.4786     2.2616	H	1	noname	0.0233
28	H7     1.6066     8.6026     0.9171	H	1	noname	0.0233
29	H8    -0.3412     3.9007     0.8955	H	1	noname	0.1379
30	H9    -2.6006     1.9871    -0.1982	H	1	noname	0.0281
31	H10    -2.3979     1.2087     1.3906	H	1	noname	0.0281
32	H11    -1.8092     2.8859     1.0534	H	1	noname	0.0281
33	H12    -2.7843    -0.1107    -1.0045	H	1	noname	0.0630
34	H13     0.3244    -2.5665     0.5235	H	1	noname	0.0630
35	H14    -4.3430    -1.8814    -0.6351	H	1	noname	0.0650
36	H15    -1.1847    -4.4264     0.5584	H	1	noname	0.0650
37	H16    -4.5635    -5.7940    -1.3387	H	1	noname	0.0535
38	H17    -4.1934    -4.2198    -2.0824	H	1	noname	0.0535
39	H18    -2.8731    -5.3339    -1.6535	H	1	noname	0.0535
@<TRIPOS>BOND
1	1	5	1
2	1	11	1
3	2	10	2
4	3	20	1
5	3	21	1
6	4	10	1
7	4	11	1
8	4	29	1
9	5	13	2
10	6	7	1
11	6	8	1
12	6	9	1
13	6	22	1
14	7	8	1
15	7	10	1
16	7	23	1
17	8	24	1
18	8	25	1
19	9	26	1
20	9	27	1
21	9	28	1
22	11	12	2
23	12	13	1
24	12	14	1
25	13	15	1
26	14	30	1
27	14	31	1
28	14	32	1
29	15	16	2
30	15	17	1
31	16	18	1
32	16	33	1
33	17	19	2
34	17	34	1
35	18	20	2
36	18	35	1
37	19	20	1
38	19	36	1
39	21	37	1
40	21	38	1
41	21	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1