@<TRIPOS>MOLECULE
56604951
40 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     2.0193     0.5131    -0.9609	S.3	1	noname	-0.2367
2	N1    -0.1742    -2.3278     1.4596	N.3	1	noname	-0.3135
3	N2     0.7655     2.1238     0.3777	N.2	1	noname	-0.2337
4	N3     3.0027     2.9667    -0.0167	N.3	1	noname	-0.0832
5	C1    -1.0899    -1.6444     0.5474	C.3	1	noname	0.0121
6	C2    -1.7783    -0.4296     1.3008	C.3	1	noname	-0.0318
7	C3    -0.3414    -1.3060    -0.7880	C.3	1	noname	0.0432
8	C4    -1.4425     1.0178     0.7868	C.3	1	noname	0.0468
9	C5     0.3761    -0.0130    -0.5958	C.2	1	noname	-0.0003
10	C6    -0.0987     1.0886     0.1628	C.2	1	noname	0.0238
11	C7    -0.9194    -2.8290     2.6132	C.3	1	noname	-0.0048
12	C8     2.0142     2.0685    -0.1245	C.2	1	noname	0.0786
13	C9     0.0388    -3.5442     3.5678	C.3	1	noname	-0.0435
14	C10     2.8730     3.6643     1.2018	C.3	1	noname	0.0019
15	C11    -0.7410    -4.0687     4.7751	C.3	1	noname	-0.0642
16	C12     4.0017     4.6899     1.3249	C.3	1	noname	-0.0430
17	C13     3.8610     5.4468     2.6470	C.3	1	noname	-0.0642
18	H1    -1.8476    -2.4000     0.3400	H	1	noname	0.0468
19	H2    -2.8590    -0.5713     1.3071	H	1	noname	0.0286
20	H3    -1.4420    -0.5090     2.3346	H	1	noname	0.0286
21	H4    -1.0669    -1.2025    -1.5949	H	1	noname	0.0341
22	H5     0.3290    -2.0971    -1.1238	H	1	noname	0.0341
23	H6    -2.1958     1.3305     0.0638	H	1	noname	0.0333
24	H7    -1.5369     1.7639     1.5758	H	1	noname	0.0333
25	H8     0.5434    -1.6725     1.7761	H	1	noname	0.1225
26	H9    -1.6848    -3.5279     2.2756	H	1	noname	0.0427
27	H10    -1.3923    -1.9945     3.1308	H	1	noname	0.0427
28	H11     0.5118    -4.3787     3.0502	H	1	noname	0.0277
29	H12     0.8042    -2.8453     3.9054	H	1	noname	0.0277
30	H13     3.8582     2.5101    -0.0384	H	1	noname	0.1304
31	H14     1.9116     4.1773     1.2262	H	1	noname	0.0432
32	H15     2.9301     2.9598     2.0316	H	1	noname	0.0432
33	H16    -0.0584    -4.5782     5.4551	H	1	noname	0.0231
34	H17    -1.5064    -4.7676     4.4375	H	1	noname	0.0231
35	H18    -1.2140    -3.2342     5.2927	H	1	noname	0.0231
36	H19     3.9446     5.3943     0.4950	H	1	noname	0.0277
37	H20     4.9631     4.1768     1.3005	H	1	noname	0.0277
38	H21     4.6651     6.1775     2.7347	H	1	noname	0.0231
39	H22     2.8996     5.9599     2.6714	H	1	noname	0.0231
40	H23     3.9180     4.7424     3.4769	H	1	noname	0.0231
@<TRIPOS>BOND
1	1	9	1
2	1	12	1
3	5	2	1
4	2	11	1
5	2	25	1
6	3	10	1
7	3	12	2
8	4	12	1
9	4	14	1
10	4	30	1
11	5	6	1
12	5	7	1
13	5	18	1
14	6	8	1
15	6	19	1
16	6	20	1
17	7	9	1
18	7	21	1
19	7	22	1
20	8	10	1
21	8	23	1
22	8	24	1
23	9	10	2
24	11	13	1
25	11	26	1
26	11	27	1
27	13	15	1
28	13	28	1
29	13	29	1
30	14	16	1
31	14	31	1
32	14	32	1
33	15	33	1
34	15	34	1
35	15	35	1
36	16	17	1
37	16	36	1
38	16	37	1
39	17	38	1
40	17	39	1
41	17	40	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1