@<TRIPOS>MOLECULE
90479086
38 40 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -4.9683     0.0474    -3.1282	O.3	1	noname	-0.2770
2	O2    -3.3583     0.4843    -5.3008	O.3	1	noname	-0.2762
3	O3    -2.1904     2.9925     5.7817	O.3	1	noname	-0.2762
4	O4     0.4835     2.3999     5.8611	O.3	1	noname	-0.2772
5	N1    -0.2711     2.6861    -0.1566	N.3	1	noname	-0.3092
6	C1    -1.3325     1.6309    -0.1080	C.3	1	noname	0.0365
7	C2    -1.9233     1.3683    -1.4718	C.2	1	noname	-0.0524
8	C3    -1.0874     1.6059    -2.6468	C.2	1	noname	-0.0504
9	C4     0.2976     2.1572    -2.5623	C.3	1	noname	0.0152
10	C5     0.8224     2.4458    -1.1313	C.3	1	noname	-0.0002
11	C6    -2.3083     2.0781     1.0289	C.3	1	noname	0.0169
12	C7    -3.2454     0.8135    -1.6473	C.2	1	noname	-0.0162
13	C8    -1.5791     2.1621     2.2910	C.2	1	noname	-0.0595
14	C9    -1.5681     1.3026    -3.9578	C.2	1	noname	-0.0236
15	C10    -3.7223     0.5359    -2.9512	C.2	1	noname	0.0174
16	C11    -2.8846     0.7736    -4.0702	C.2	1	noname	0.0215
17	C12    -2.2414     2.5428     3.4523	C.2	1	noname	-0.0255
18	C13    -0.2226     1.8614     2.3313	C.2	1	noname	-0.0654
19	C14    -1.5472     2.6228     4.6539	C.2	1	noname	0.0208
20	C15     0.4716     1.9415     3.5329	C.2	1	noname	-0.0254
21	C16    -0.1907     2.3221     4.6942	C.2	1	noname	0.0154
22	H1    -0.8651     0.6844     0.1955	H	1	noname	0.0519
23	H2     0.3651     3.0638    -3.1637	H	1	noname	0.0329
24	H3     0.9793     1.4922    -3.0924	H	1	noname	0.0329
25	H4    -3.1145     1.3505     1.1229	H	1	noname	0.0335
26	H5    -2.7268     3.0546     0.7854	H	1	noname	0.0335
27	H6     1.4848     3.3111    -1.1549	H	1	noname	0.0431
28	H7     1.3419     1.5459    -0.8021	H	1	noname	0.0431
29	H8    -0.7015     3.5938    -0.3445	H	1	noname	0.1228
30	H9    -3.8328     0.6226    -0.8356	H	1	noname	0.0654
31	H10    -0.9890     1.4594    -4.7828	H	1	noname	0.0654
32	H11    -3.2368     2.7634     3.4227	H	1	noname	0.0653
33	H12     0.2633     1.5821     1.4791	H	1	noname	0.0626
34	H13     1.4670     1.7208     3.5624	H	1	noname	0.0651
35	H14    -5.4056    -0.0556    -2.2572	H	1	noname	0.2183
36	H15    -2.6765     0.6976    -5.9717	H	1	noname	0.2183
37	H16    -3.1331     3.1667     5.5780	H	1	noname	0.2183
38	H17     1.4214     2.1572     5.7133	H	1	noname	0.2183
@<TRIPOS>BOND
1	1	15	1
2	1	35	1
3	2	16	1
4	2	36	1
5	3	19	1
6	3	37	1
7	4	21	1
8	4	38	1
9	5	6	1
10	5	10	1
11	5	29	1
12	6	7	1
13	6	11	1
14	6	22	1
15	7	8	1
16	7	12	2
17	8	9	1
18	8	14	2
19	9	10	1
20	9	23	1
21	9	24	1
22	10	27	1
23	10	28	1
24	11	13	1
25	11	25	1
26	11	26	1
27	12	15	1
28	12	30	1
29	13	17	2
30	13	18	1
31	14	16	1
32	14	31	1
33	15	16	2
34	17	19	1
35	17	32	1
36	18	20	2
37	18	33	1
38	19	21	2
39	20	21	1
40	20	34	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1