@<TRIPOS>MOLECULE
50362914
39 42 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     2.0162     1.6938    -0.2074	O.2	1	noname	-0.2497
2	C1     1.2404     1.1862     0.6310	C.2	1	noname	0.1393
3	N1     1.1995    -0.1321     0.9155	N.3	1	noname	-0.0763
4	N2     0.3477     1.8949     1.3553	N.3	1	noname	-0.0856
5	C2     0.2461    -0.2680     1.8482	C.2	1	noname	0.0949
6	C3     1.9925    -1.1521     0.3508	C.3	1	noname	0.0294
7	C4    -0.2511     1.0031     2.1531	C.2	1	noname	0.0835
8	N3    -0.2370    -1.3606     2.5149	N.2	1	noname	-0.2014
9	C5     3.2649    -1.3282     1.1820	C.3	1	noname	-0.0128
10	C6     1.2047    -2.4637     0.3401	C.3	1	noname	-0.0128
11	N4    -1.1869     1.1368     3.1483	N.2	1	noname	-0.2044
12	C7    -1.1880    -1.2482     3.4983	C.2	1	noname	0.0498
13	C8     4.1253    -2.4349     0.5692	C.3	1	noname	0.0482
14	C9     2.0652    -3.5705    -0.2727	C.3	1	noname	0.0482
15	C10    -1.6680     0.0545     3.8410	C.2	1	noname	0.0365
16	C11    -1.6742    -2.3770     4.1476	C.2	1	noname	-0.0409
17	O2     3.4785    -3.5928     0.0064	O.3	1	noname	-0.3811
18	C12    -0.8598    -3.4922     4.3064	C.2	1	noname	-0.0207
19	C13    -2.9747    -2.3907     4.6379	C.2	1	noname	-0.0207
20	C14    -1.3459    -4.6210     4.9557	C.2	1	noname	-0.0231
21	C15    -3.4609    -3.5195     5.2872	C.2	1	noname	-0.0231
22	C16    -2.6465    -4.6347     5.4460	C.2	1	noname	0.0104
23	O3    -3.1187    -5.7310     6.0766	O.3	1	noname	-0.2848
24	H1     0.1654     2.8873     1.3097	H	1	noname	0.1401
25	H2     2.2174    -0.8110    -0.6597	H	1	noname	0.0479
26	H3     3.8316    -0.4016     1.0900	H	1	noname	0.0306
27	H4     2.9523    -1.6804     2.1650	H	1	noname	0.0306
28	H5     1.0350    -2.7372     1.3815	H	1	noname	0.0306
29	H6     0.3576    -2.3165    -0.3298	H	1	noname	0.0306
30	H7     4.6273    -1.9851    -0.2874	H	1	noname	0.0566
31	H8     4.7121    -2.8478     1.3898	H	1	noname	0.0566
32	H9     1.7075    -4.5039     0.1619	H	1	noname	0.0566
33	H10     2.0235    -3.4203    -1.3515	H	1	noname	0.0566
34	H11    -2.4007     0.2225     4.6303	H	1	noname	0.0863
35	H12     0.1601    -3.4815     3.9219	H	1	noname	0.0630
36	H13    -3.6133    -1.5162     4.5133	H	1	noname	0.0630
37	H14    -0.7073    -5.4955     5.0803	H	1	noname	0.0650
38	H15    -4.4808    -3.5302     5.6717	H	1	noname	0.0650
39	H16    -3.0634    -5.6026     7.0264	H	1	noname	0.2181
@<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	1
7	5	8	1
8	5	7	2
9	6	9	1
10	6	10	1
11	7	11	1
12	8	12	2
13	9	13	1
14	10	14	1
15	11	15	2
16	12	16	1
17	12	15	1
18	13	17	1
19	14	17	1
20	16	18	2
21	16	19	1
22	18	20	1
23	19	21	2
24	20	22	2
25	21	22	1
26	22	23	1
27	4	24	1
28	6	25	1
29	9	26	1
30	9	27	1
31	10	28	1
32	10	29	1
33	13	30	1
34	13	31	1
35	14	32	1
36	14	33	1
37	15	34	1
38	18	35	1
39	19	36	1
40	20	37	1
41	21	38	1
42	23	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1