@<TRIPOS>MOLECULE
50327904
41 44 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     2.5577     0.5703     2.0997	O.2	1	noname	-0.2596
2	C1     1.8422     1.0286     1.1830	C.2	1	noname	0.1441
3	N1     1.5840     0.2514     0.0872	N.3	1	noname	-0.0842
4	C2     1.3250     2.3256     1.3043	C.2	1	noname	0.1151
5	C3     0.7749     0.7662    -0.9285	C.2	1	noname	0.0845
6	C4     2.1374    -1.1083     0.0946	C.3	1	noname	0.0284
7	N2     0.6068     2.8408     0.2676	N.2	1	noname	-0.1783
8	C5     1.3969     3.0110     2.5385	C.2	1	noname	0.0448
9	N3     0.4351     0.0213    -2.0437	N.2	1	noname	-0.2175
10	C6     0.2755     2.1187    -0.8456	C.2	1	noname	0.0331
11	C7     1.0874    -2.1461     0.6423	C.3	1	noname	-0.0128
12	C8     3.6205    -1.3842     0.5782	C.3	1	noname	-0.0128
13	N4     1.0772     4.3025     2.6577	N.2	1	noname	-0.2695
14	C9     1.5965     2.5170     3.8310	C.2	1	noname	0.0125
15	C10    -0.3591     0.5160    -3.0389	C.2	1	noname	0.0869
16	C11    -0.5670     2.6065    -1.8621	C.2	1	noname	0.0566
17	C12     1.6273    -3.5705     0.2930	C.3	1	noname	0.0482
18	C13     3.9767    -2.8817     0.3375	C.3	1	noname	0.0482
19	N5     1.0392     4.6343     3.9079	N.3	1	noname	-0.0068
20	C14     1.3461     3.5857     4.6848	C.2	1	noname	-0.0688
21	N6    -0.8550     1.7895    -2.9228	N.2	1	noname	-0.2406
22	N7    -0.6494    -0.2316    -4.1124	N.3	1	noname	-0.0799
23	C15    -1.1221     3.9548    -1.7872	C.3	1	noname	0.0479
24	O2     2.9581    -3.7613     0.8663	O.3	1	noname	-0.3811
25	H1     2.2645    -1.1570    -0.9869	H	1	noname	0.0478
26	H2     1.0814    -2.0617     1.7290	H	1	noname	0.0306
27	H3     0.1646    -2.0047     0.0796	H	1	noname	0.0306
28	H4     4.2801    -0.8022    -0.0654	H	1	noname	0.0306
29	H5     3.6385    -1.2317     1.6574	H	1	noname	0.0306
30	H6     1.8876     1.5057     4.1148	H	1	noname	0.0660
31	H7     0.9894    -4.2999     0.7922	H	1	noname	0.0566
32	H8     1.7675    -3.6178    -0.7869	H	1	noname	0.0566
33	H9     3.9674    -3.0551    -0.7385	H	1	noname	0.0566
34	H10     4.8715    -3.1063     0.9181	H	1	noname	0.0566
35	H11     0.8068     5.5641     4.2267	H	1	noname	0.1747
36	H12     1.3840     3.5992     5.7740	H	1	noname	0.0806
37	H13    -1.6032    -0.5134    -4.2886	H	1	noname	0.1273
38	H14     0.0855    -0.5134    -4.7453	H	1	noname	0.1273
39	H15    -1.2402     4.2416    -0.7423	H	1	noname	0.0296
40	H16    -0.4474     4.6535    -2.2818	H	1	noname	0.0296
41	H17    -2.0933     3.9758    -2.2818	H	1	noname	0.0296
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	1
5	3	6	1
6	4	7	2
7	4	8	1
8	5	9	2
9	5	10	1
10	6	11	1
11	6	12	1
12	7	10	1
13	8	13	2
14	8	14	1
15	9	15	1
16	10	16	2
17	11	17	1
18	12	18	1
19	13	19	1
20	14	20	2
21	15	21	2
22	15	22	1
23	16	23	1
24	16	21	1
25	17	24	1
26	18	24	1
27	19	20	1
28	6	25	1
29	11	26	1
30	11	27	1
31	12	28	1
32	12	29	1
33	14	30	1
34	17	31	1
35	17	32	1
36	18	33	1
37	18	34	1
38	19	35	1
39	20	36	1
40	22	37	1
41	22	38	1
42	23	39	1
43	23	40	1
44	23	41	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1