@<TRIPOS>MOLECULE
90479023
41 45 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -0.0143     3.0208    -2.6173	O.3	1	noname	0.0000
2	O2    -2.6071    -2.4682    -1.7260	O.3	1	noname	0.0000
3	O3    -0.4812    -3.1871    -2.4402	O.3	1	noname	0.0000
4	O4    -4.1321    -1.9832    -0.4921	O.3	1	noname	0.0000
5	N1    -0.0032     2.9872    -1.2482	N.3	1	noname	0.0000
6	C1    -1.1353     2.0793    -0.7634	C.3	1	noname	0.0000
7	C2    -0.7952     0.6305    -0.9417	C.2	1	noname	0.0000
8	C3     1.3580     2.5472    -0.8215	C.3	1	noname	0.0000
9	C4    -1.7833     2.2129     0.6762	C.3	1	noname	0.0000
10	C5     0.5216     0.1960    -1.3203	C.2	1	noname	0.0000
11	C6     1.7050     1.0853    -1.2281	C.3	1	noname	0.0000
12	C7    -1.8456    -0.3169    -0.7549	C.2	1	noname	0.0000
13	C8    -2.8477     1.2080     0.9172	C.2	1	noname	0.0000
14	C9    -2.9068     0.0093     0.1284	C.2	1	noname	0.0000
15	C10    -0.1475     4.4144    -0.9129	C.3	1	noname	0.0000
16	C11    -1.6641    -1.5464    -1.4425	C.2	1	noname	0.0000
17	C12     0.7149    -1.1099    -1.8200	C.2	1	noname	0.0000
18	C13    -0.4233    -1.9441    -1.9246	C.2	1	noname	0.0000
19	C14    -3.8262     1.4679     1.9281	C.2	1	noname	0.0000
20	C15    -4.0106    -0.8943     0.2966	C.2	1	noname	0.0000
21	C16    -4.8698     0.5200     2.1206	C.2	1	noname	0.0000
22	C17    -1.8969    -3.3043    -2.6476	C.3	1	noname	0.0000
23	C18    -4.9654    -0.6256     1.2991	C.2	1	noname	0.0000
24	H1    -1.9560     2.2598    -1.4754	H	1	noname	0.0000
25	H2     1.4530     2.6561     0.2589	H	1	noname	0.0000
26	H3     2.1073     3.2219    -1.2356	H	1	noname	0.0000
27	H4    -2.1952     3.2147     0.7977	H	1	noname	0.0000
28	H5    -1.0403     2.0902     1.4643	H	1	noname	0.0000
29	H6     2.2321     1.0889    -2.1822	H	1	noname	0.0000
30	H7     2.4444     0.6508    -0.5553	H	1	noname	0.0000
31	H8    -0.1538     4.5343     0.1704	H	1	noname	0.0000
32	H9    -1.0830     4.7919    -1.3257	H	1	noname	0.0000
33	H10     0.6876     4.9731    -1.3355	H	1	noname	0.0000
34	H11     1.6400    -1.4397    -2.0954	H	1	noname	0.0000
35	H12    -3.7768     2.3128     2.4974	H	1	noname	0.0000
36	H13    -5.5566     0.6693     2.8598	H	1	noname	0.0000
37	H14    -2.2003    -4.3415    -2.5053	H	1	noname	0.0000
38	H15    -2.1114    -2.9394    -3.6521	H	1	noname	0.0000
39	H16    -5.7422    -1.2727     1.4342	H	1	noname	0.0000
40	H17    -4.9368    -2.4819    -0.2389	H	1	noname	0.0000
41	H18     0.1157     2.1147    -2.9674	H	1	noname	0.0000
@<TRIPOS>BOND
1	5	1	1
2	1	41	1
3	2	16	1
4	2	22	1
5	3	18	1
6	3	22	1
7	4	20	1
8	4	40	1
9	5	6	1
10	5	8	1
11	5	15	1
12	6	7	1
13	6	9	1
14	6	24	1
15	7	10	1
16	7	12	2
17	8	11	1
18	8	25	1
19	8	26	1
20	9	13	1
21	9	27	1
22	9	28	1
23	10	11	1
24	10	17	2
25	11	29	1
26	11	30	1
27	12	14	1
28	12	16	1
29	13	14	2
30	13	19	1
31	14	20	1
32	15	31	1
33	15	32	1
34	15	33	1
35	16	18	2
36	17	18	1
37	17	34	1
38	19	21	2
39	19	35	1
40	20	23	2
41	21	23	1
42	21	36	1
43	22	37	1
44	22	38	1
45	23	39	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1