@<TRIPOS>MOLECULE
50098126
36 39 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     2.1295    -1.0840     0.5382	O.2	1	noname	-0.2932
2	C1     1.5182    -0.0677     0.1434	C.2	1	noname	0.0919
3	C2     0.3480    -0.2123    -0.6513	C.2	1	noname	0.0228
4	C3     1.9947     1.2159     0.4899	C.2	1	noname	0.0683
5	C4    -0.3821     0.9526    -1.0682	C.2	1	noname	0.0533
6	C5    -0.0851    -1.5093    -1.0197	C.2	1	noname	-0.0049
7	C6     1.2648     2.3423     0.0073	C.2	1	noname	-0.0514
8	O2     0.1130     2.1722    -0.7046	O.3	1	noname	-0.1934
9	C7    -1.5555     0.8357    -1.8359	C.2	1	noname	-0.0016
10	C8    -1.2545    -1.6505    -1.7942	C.2	1	noname	-0.0414
11	N1     1.6594     3.6459     0.0632	N.3	1	noname	-0.1049
12	C9    -1.9864    -0.4996    -2.1934	C.2	1	noname	-0.0190
13	C10    -2.3122     1.9892    -2.2397	C.2	1	noname	-0.0339
14	C11     1.3075     4.5069     1.1833	C.3	1	noname	0.0286
15	C12     2.2534     4.1688    -1.1565	C.3	1	noname	0.0286
16	C13    -3.1815    -0.6913    -2.9461	C.2	1	noname	-0.0426
17	C14    -3.5015     1.7744    -2.9873	C.2	1	noname	-0.0542
18	C15     0.8593     5.9278     0.7355	C.3	1	noname	0.0599
19	C16     1.3284     5.3008    -1.7198	C.3	1	noname	0.0599
20	C17    -3.9273     0.4609    -3.3312	C.2	1	noname	-0.0561
21	O3     0.6639     6.1277    -0.6986	O.3	1	noname	-0.3786
22	H1     2.8879     1.3324     1.1037	H	1	noname	0.0702
23	H2     0.4765    -2.3907    -0.7101	H	1	noname	0.0631
24	H3    -1.5915    -2.6460    -2.0832	H	1	noname	0.0629
25	H4    -1.9927     2.9999    -1.9857	H	1	noname	0.0630
26	H5     0.4449     4.0256     1.6440	H	1	noname	0.0459
27	H6     2.2331     4.6222     1.7473	H	1	noname	0.0459
28	H7     3.1981     4.6204    -0.8537	H	1	noname	0.0459
29	H8     2.2478     3.3406    -1.8652	H	1	noname	0.0459
30	H9    -3.5161    -1.6919    -3.2199	H	1	noname	0.0629
31	H10    -4.0971     2.6313    -3.3022	H	1	noname	0.0622
32	H11    -0.1313     6.0887     1.1609	H	1	noname	0.0580
33	H12     1.6765     6.6040     0.9865	H	1	noname	0.0580
34	H13     1.9740     5.9981    -2.2538	H	1	noname	0.0580
35	H14     0.5093     4.8070    -2.2424	H	1	noname	0.0580
36	H15    -4.8465     0.3345    -3.9031	H	1	noname	0.0622
@<TRIPOS>BOND
1	1	2	2
2	2	3	1
3	2	4	1
4	3	5	2
5	3	6	1
6	4	7	2
7	5	8	1
8	5	9	1
9	6	10	2
10	7	11	1
11	7	8	1
12	9	12	1
13	9	13	2
14	10	12	1
15	11	14	1
16	11	15	1
17	12	16	2
18	13	17	1
19	14	18	1
20	15	19	1
21	16	20	1
22	17	20	2
23	18	21	1
24	19	21	1
25	4	22	1
26	6	23	1
27	10	24	1
28	13	25	1
29	14	26	1
30	14	27	1
31	15	28	1
32	15	29	1
33	16	30	1
34	17	31	1
35	18	32	1
36	18	33	1
37	19	34	1
38	19	35	1
39	20	36	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1