Mol:LBG00k-k:18000SC01::CBZ1Sk013 2

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   2.2639    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   2.2736    3.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   0.6236    2.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   4.3952    3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.0889    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.9139    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   4.3264    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   3.5111    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.0986    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.2736    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.8611    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.0361    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.6236    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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30 31  1  0 

M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 M SAL 1 2 30 31 M SBL 1 2 14 15 M SMT 1 (CH2)17 M SBV 1 14 -0.8250 0.0000 M SBV 1 15 1.2966 0.0000 S SKP 5 ID LBG00k-k:18000SC01::CBZ1Sk013:02 FORMULA C28H50O3 EXACTMASS 434.37599546599995 AVERAGEMASS 434.6948 SMILES O(CC(O)COC(C)CCCCCCCCCCCCCCCC)Cc(c1)cccc1 M END