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6451477
Marvin 12300719113D
13 13 0 0 0 0 999 V2000
0.0758 1.5048 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 -1.1065 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6148 -1.1430 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 -0.0902 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -0.1720 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 1.1007 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 1.0381 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 -1.9253 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 -1.9857 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -0.2417 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -0.3767 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 1.7498 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 1.6477 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
M END
> <StdInChI>
InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H
> <StdInChIKey>
ATYBXHSAIOKLMG-UHFFFAOYSA-N
> <AuxInfo>
1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:13nOCCCCCCHHHHHH/rB:;d2;s2;s3;s1d4;s1d5;s2;s3;s4;s5;s6;s7;/rC:.0758,1.5048,.6075;-.7275,-1.1065,-.4102;.6148,-1.143,-.4871;-1.5117,-.0902,.0316;1.4983,-.172,-.1409;-1.0967,1.1007,.4952;1.2041,1.0381,.3634;-1.2084,-1.9253,-.7143;1.0128,-1.9857,-.8416;-2.4964,-.2417,.0106;2.4645,-.3767,-.2737;-1.7903,1.7498,.7873;1.9607,1.6477,.5723;
> <Formula>
C6 H6 O
> <Mw>
94.11124
> <SMILES>
O1C([H])=C([H])C([H])=C([H])C([H])=C1[H]
> <CSID>
4953942
$$$$
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