@<TRIPOS>MOLECULE
70446239
38 42 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1     4.3753    -1.3267     3.7562	O.3	1	noname	-0.3892
2	O2     4.7341     0.3005     0.5532	O.3	1	noname	-0.3862
3	O3     1.9528    -6.1272     2.6597	O.3	1	noname	-0.2450
4	O4    -0.3972    -5.9771     3.0713	O.3	1	noname	-0.2454
5	N1     0.3323     0.0181     3.2943	N.3	1	noname	-0.2913
6	C1     1.8132    -0.0540     3.1781	C.3	1	noname	0.0408
7	C2     2.4159    -1.1948     2.2794	C.3	1	noname	0.0441
8	C3     2.2562     1.2329     2.7127	C.2	1	noname	-0.0525
9	C4     3.9683    -1.0916     2.4069	C.3	1	noname	0.0922
10	C5    -0.0405     1.3817     2.8625	C.3	1	noname	0.0030
11	C6     1.2471     2.2325     2.8813	C.3	1	noname	-0.0174
12	C7     1.6745    -2.4699     2.5291	C.2	1	noname	-0.0430
13	C8    -0.4362    -1.0560     2.6001	C.3	1	noname	0.0244
14	C9     4.4395     0.3354     1.9473	C.3	1	noname	0.0991
15	C10     0.2449    -2.3841     2.7093	C.2	1	noname	-0.0436
16	C11     3.4727     1.4201     2.1709	C.2	1	noname	-0.0526
17	C12     2.3393    -3.7277     2.5015	C.2	1	noname	-0.0118
18	C13    -0.5447    -3.5381     2.9445	C.2	1	noname	-0.0090
19	C14     1.5238    -4.8574     2.6855	C.2	1	noname	0.0320
20	C15     0.1535    -4.7643     2.9160	C.2	1	noname	0.0305
21	C16     0.7352    -6.8501     2.9073	C.3	1	noname	0.1587
22	H1     2.1698    -0.1619     4.2103	H	1	noname	0.0522
23	H2     2.1859    -0.9839     1.2279	H	1	noname	0.0399
24	H3     4.4460    -1.8603     1.7930	H	1	noname	0.0638
25	H4    -0.7627     1.8001     3.5636	H	1	noname	0.0434
26	H5    -0.4412     1.3246     1.8504	H	1	noname	0.0434
27	H6     1.2524     2.9027     2.0217	H	1	noname	0.0326
28	H7     1.4324     2.7886     3.8003	H	1	noname	0.0326
29	H8    -1.4355    -1.1237     3.0302	H	1	noname	0.0481
30	H9    -0.4586    -0.7588     1.5516	H	1	noname	0.0481
31	H10     5.3718     0.5872     2.4536	H	1	noname	0.0673
32	H11     3.7314     2.3389     1.9083	H	1	noname	0.0604
33	H12     3.3461    -3.8047     2.3570	H	1	noname	0.0654
34	H13    -1.5478    -3.4856     3.1219	H	1	noname	0.0654
35	H14     5.3509    -1.2585     3.8197	H	1	noname	0.2106
36	H15     5.4457    -0.3522     0.3860	H	1	noname	0.2110
37	H16     0.5471    -7.5382     2.0831	H	1	noname	0.0892
38	H17     0.8479    -7.4896     3.7828	H	1	noname	0.0892
@<TRIPOS>BOND
1	9	1	1
2	1	35	1
3	14	2	1
4	2	36	1
5	3	19	1
6	3	21	1
7	4	20	1
8	4	21	1
9	5	6	1
10	5	10	1
11	5	13	1
12	6	7	1
13	6	8	1
14	6	22	1
15	7	9	1
16	7	12	1
17	7	23	1
18	8	11	1
19	8	16	2
20	9	14	1
21	9	24	1
22	10	11	1
23	10	25	1
24	10	26	1
25	11	27	1
26	11	28	1
27	12	15	1
28	12	17	2
29	13	15	1
30	13	29	1
31	13	30	1
32	14	16	1
33	14	31	1
34	15	18	2
35	16	32	1
36	17	19	1
37	17	33	1
38	18	20	1
39	18	34	1
40	19	20	2
41	21	37	1
42	21	38	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1