Mol:LBG00kkk:R:R:CBZ1Sk013

16 17  0  0  0  0  0  0  0  0999 V2000 
  -2.0625    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.0528   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.0528   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.2278   -0.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.2375    0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.2278   -1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.4125    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.4125    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.8250   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.6500   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.0625    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.6500    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.8250    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.5128   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.2022   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.2022   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 1  2  1  0 
 2  3  1  0 
 2  4  1  0 
 1  5  1  0 
 3  6  1  0 
 7  5  1  0 
 7  8  1  0 
 8  9  2  0 
 9 10  1  0 
10 11  2  0 
11 12  1  0 
12 13  2  0 
 8 13  1  0 
 4 14  1  0 
 6 14  1  0 
14 15  1  0 
14 16  1  0 

S SKP 5 ID LBG00kkk:R:R:CBZ1Sk013:01 FORMULA C13H18O3 EXACTMASS 222.125594442 AVERAGEMASS 222.28021999999999 SMILES c(c2)ccc(c2)COCC(C1)OC(C)(C)O1 M END