@<TRIPOS>MOLECULE
50304689
36 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	S1     1.7898    -0.0359     0.3505	S.3	1	noname	-0.2060
2	C1     0.0376     0.0167     0.3532	C.2	1	noname	0.0017
3	C2     2.1269     1.6905     0.1688	C.2	1	noname	0.0390
4	C3    -0.9948    -0.9320     0.4336	C.2	1	noname	0.0733
5	C4    -0.2428     1.3788     0.1928	C.2	1	noname	0.0849
6	C5     0.8472     2.2596     0.0973	C.2	1	noname	0.0317
7	N1    -2.2537    -0.4522     0.3974	N.2	1	noname	-0.2293
8	N2    -0.8561    -2.2744     0.4270	N.3	1	noname	-0.0829
9	N3    -1.5256     1.7706     0.1344	N.2	1	noname	-0.2390
10	C6    -2.5459     0.8741     0.2464	C.2	1	noname	0.0801
11	C7    -0.6187    -3.0162     1.6452	C.3	1	noname	0.0282
12	C8    -1.1078    -2.9192    -0.8370	C.3	1	noname	0.0282
13	C9    -3.8937     1.3013     0.1928	C.2	1	noname	0.0076
14	C10    -1.4470    -4.3424     1.6889	C.3	1	noname	0.0599
15	C11    -2.3427    -3.8431    -0.6475	C.3	1	noname	0.0599
16	C12    -4.2343     2.6760     0.0246	C.2	1	noname	0.0471
17	C13    -4.9878     0.3932     0.3068	C.2	1	noname	0.0471
18	O1    -2.4726    -4.4877     0.6592	O.3	1	noname	-0.3786
19	N4    -5.5336     3.0753    -0.0196	N.2	1	noname	-0.2252
20	N5    -6.2732     0.8367     0.2572	N.2	1	noname	-0.2252
21	C14    -6.5634     2.1715     0.0950	C.2	1	noname	0.0970
22	N6    -7.8367     2.5867     0.0491	N.3	1	noname	-0.0784
23	H1     3.0118     2.3240     0.1085	H	1	noname	0.0740
24	H2     0.7068     3.3335    -0.0264	H	1	noname	0.0654
25	H3     0.4367    -3.2861     1.6061	H	1	noname	0.0459
26	H4    -0.9867    -2.3695     2.4417	H	1	noname	0.0459
27	H5    -1.3758    -2.1233    -1.5318	H	1	noname	0.0459
28	H6    -0.2365    -3.5440    -1.0339	H	1	noname	0.0459
29	H7    -0.7502    -5.1550     1.4834	H	1	noname	0.0580
30	H8    -2.0102    -4.3303     2.6221	H	1	noname	0.0580
31	H9    -3.2222    -3.2030    -0.7161	H	1	noname	0.0580
32	H10    -2.2178    -4.6740    -1.3419	H	1	noname	0.0580
33	H11    -3.4734     3.4502    -0.0738	H	1	noname	0.0848
34	H12    -4.8362    -0.6784     0.4366	H	1	noname	0.0848
35	H13    -8.0454     3.5748     0.0318	H	1	noname	0.1273
36	H14    -8.5877     1.9116     0.0318	H	1	noname	0.1273
@<TRIPOS>BOND
1	1	2	1
2	1	3	1
3	2	4	2
4	2	5	1
5	3	6	2
6	4	7	1
7	4	8	1
8	5	9	2
9	5	6	1
10	7	10	2
11	8	11	1
12	8	12	1
13	9	10	1
14	10	13	1
15	11	14	1
16	12	15	1
17	13	16	2
18	13	17	1
19	14	18	1
20	15	18	1
21	16	19	1
22	17	20	2
23	19	21	2
24	20	21	1
25	21	22	1
26	3	23	1
27	6	24	1
28	11	25	1
29	11	26	1
30	12	27	1
31	12	28	1
32	14	29	1
33	14	30	1
34	15	31	1
35	15	32	1
36	16	33	1
37	17	34	1
38	22	35	1
39	22	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1