@<TRIPOS>MOLECULE
90479114
35 35 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1	O1    -1.3476    -1.7081    -0.8894	O.3	1	noname	-0.3869
2	O2    -3.4402     2.4337     2.4414	O.3	1	noname	-0.2669
3	O3    -5.0793     0.5321     3.5392	O.3	1	noname	-0.2673
4	N1     1.2229    -2.3082     0.1511	N.3	1	noname	-0.3064
5	C1    -0.8406    -1.0025     0.2337	C.3	1	noname	0.0918
6	C2     0.1143    -1.9068     1.0156	C.3	1	noname	0.0280
7	C3    -1.9476    -0.6017     1.0971	C.2	1	noname	-0.0445
8	C4    -2.1701     0.7446     1.3621	C.2	1	noname	-0.0099
9	C5    -2.7792    -1.5663     1.6540	C.2	1	noname	-0.0509
10	C6    -3.2241     1.1262     2.1840	C.2	1	noname	0.0286
11	C7     2.1354    -3.1723     0.8982	C.3	1	noname	-0.0135
12	C8     1.9411    -1.1189    -0.3042	C.3	1	noname	-0.0135
13	C9    -3.8332    -1.1847     2.4759	C.2	1	noname	-0.0188
14	C10    -4.0557     0.1615     2.7409	C.2	1	noname	0.0258
15	C11    -2.7116     2.8149     3.5990	C.3	1	noname	0.0424
16	C12    -6.2427     0.7392     2.7517	C.3	1	noname	0.0424
17	H1    -0.3051    -0.1158    -0.1057	H	1	noname	0.0665
18	H2    -0.4211    -2.7934     1.3551	H	1	noname	0.0460
19	H3     0.5035    -1.3651     1.8777	H	1	noname	0.0460
20	H4    -1.5600     1.4524     0.9534	H	1	noname	0.0654
21	H5    -2.6159    -2.5542     1.4595	H	1	noname	0.0627
22	H6     2.9619    -3.4715     0.2537	H	1	noname	0.0394
23	H7     2.7677    -1.4181    -0.9487	H	1	noname	0.0394
24	H8     1.2609    -0.4747    -0.8612	H	1	noname	0.0394
25	H9     2.3304    -0.5773     0.5579	H	1	noname	0.0394
26	H10     1.5999    -4.0589     1.2377	H	1	noname	0.0394
27	H11     2.5246    -2.6306     1.7603	H	1	noname	0.0394
28	H12    -4.4433    -1.8926     2.8846	H	1	noname	0.0651
29	H13    -1.9593    -1.1289    -1.3902	H	1	noname	0.2109
30	H14    -2.8861     3.8706     3.8068	H	1	noname	0.0535
31	H15    -3.0417     2.2179     4.4491	H	1	noname	0.0535
32	H16    -1.6477     2.6490     3.4297	H	1	noname	0.0535
33	H17    -7.0692     1.0385     3.3962	H	1	noname	0.0535
34	H18    -6.5010    -0.1851     2.2351	H	1	noname	0.0535
35	H19    -6.0508     1.5234     2.0193	H	1	noname	0.0535
@<TRIPOS>BOND
1	5	1	1
2	1	29	1
3	2	10	1
4	2	15	1
5	3	14	1
6	3	16	1
7	4	6	1
8	4	11	1
9	4	12	1
10	5	6	1
11	5	7	1
12	5	17	1
13	6	18	1
14	6	19	1
15	7	8	2
16	7	9	1
17	8	10	1
18	8	20	1
19	9	13	2
20	9	21	1
21	10	14	2
22	11	22	1
23	11	26	1
24	11	27	1
25	12	23	1
26	12	24	1
27	12	25	1
28	13	14	1
29	13	28	1
30	15	30	1
31	15	31	1
32	15	32	1
33	16	33	1
34	16	34	1
35	16	35	1
@<TRIPOS>SUBSTRUCTURE
1	noname	1