0  B8R0.4  CCOCCOCCO D08904 [1,0,0,0,0,0|2,0,1]=4
1  B9R0.2  CCCCCCCC(=O)O D05220 [1,1,0,0,0,0|0,0,1]=3
2  B9R0.2  CCCCCCCC(=O)[O-] D08999 [1,1,0,0,0,0|0,0,2]=4