@<TRIPOS>MOLECULE
90478852
38 41 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -3.5248    -1.8628    -1.8216	O.3	1	noname	-0.2737
2	O2    -1.1786    -3.1533    -2.4728	O.3	1	noname	-0.2670
3	O3    -7.2680     0.5129    -1.4885	O.3	1	noname	-0.2864
4	N1     0.0072     2.9076    -0.7873	N.3	1	noname	-0.3092
5	C1    -0.9983     2.0497    -0.1123	C.3	1	noname	0.0371
6	C2    -1.1218     0.7626    -0.8692	C.2	1	noname	-0.0418
7	C3    -2.3127     2.8691     0.0576	C.3	1	noname	0.0197
8	C4     0.0929     0.1403    -1.3305	C.2	1	noname	-0.0469
9	C5    -2.3822     0.1309    -1.1442	C.2	1	noname	0.0025
10	C6     1.3934     0.8384    -1.3654	C.3	1	noname	0.0158
11	C7     1.3690     2.3021    -0.8438	C.3	1	noname	-0.0002
12	C8    -3.5727     2.2000    -0.3735	C.2	1	noname	-0.0485
13	C9    -3.6096     0.8599    -0.9373	C.2	1	noname	-0.0302
14	C10    -2.3528    -1.2121    -1.6626	C.2	1	noname	0.0279
15	C11     0.0489    -1.1753    -1.8644	C.2	1	noname	-0.0247
16	C12    -1.1604    -1.8840    -2.0135	C.2	1	noname	0.0260
17	C13    -4.7790     2.9470    -0.1870	C.2	1	noname	-0.0475
18	C14    -4.8854     0.2975    -1.3235	C.2	1	noname	-0.0144
19	C15    -6.0752     1.0362    -1.1338	C.2	1	noname	-0.0027
20	C16    -6.0015     2.3272    -0.5694	C.2	1	noname	-0.0275
21	C17    -1.0726    -4.0537    -1.3800	C.3	1	noname	0.0424
22	H1    -0.6581     1.8204     0.9045	H	1	noname	0.0519
23	H2    -2.4087     3.1911     1.0946	H	1	noname	0.0335
24	H3    -2.2565     3.7885    -0.5252	H	1	noname	0.0335
25	H4     1.7878     0.8213    -2.3814	H	1	noname	0.0329
26	H5     2.1355     0.2480    -0.8279	H	1	noname	0.0329
27	H6     0.0559     3.8122    -0.3142	H	1	noname	0.1228
28	H7     1.8262     2.3432     0.1448	H	1	noname	0.0431
29	H8     2.0311     2.9398    -1.4294	H	1	noname	0.0431
30	H9     0.9207    -1.6217    -2.1492	H	1	noname	0.0654
31	H10    -4.7632     3.8884     0.2053	H	1	noname	0.0626
32	H11    -4.9263    -0.6354    -1.7340	H	1	noname	0.0656
33	H12    -6.8699     2.8432    -0.4280	H	1	noname	0.0650
34	H13    -3.3549    -2.7593    -2.1793	H	1	noname	0.2183
35	H14    -7.1337    -0.3838    -1.8605	H	1	noname	0.2181
36	H15    -1.0873    -5.0786    -1.7509	H	1	noname	0.0535
37	H16    -1.9113    -3.9011    -0.7008	H	1	noname	0.0535
38	H17    -0.1378    -3.8727    -0.8494	H	1	noname	0.0535
@<TRIPOS>BOND
1	1	14	1
2	1	34	1
3	2	16	1
4	2	21	1
5	3	19	1
6	3	35	1
7	4	5	1
8	4	11	1
9	4	27	1
10	5	6	1
11	5	7	1
12	5	22	1
13	6	8	1
14	6	9	2
15	7	12	1
16	7	23	1
17	7	24	1
18	8	10	1
19	8	15	2
20	9	13	1
21	9	14	1
22	10	11	1
23	10	25	1
24	10	26	1
25	11	28	1
26	11	29	1
27	12	13	2
28	12	17	1
29	13	18	1
30	14	16	2
31	15	16	1
32	15	30	1
33	17	20	2
34	17	31	1
35	18	19	2
36	18	32	1
37	19	20	1
38	20	33	1
39	21	36	1
40	21	37	1
41	21	38	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1