0  B12R0.1  CCCCCCCC[S@@](=O)CCO OES [1,0,0,0,0,0|3,0,0]=4
1  B12R0.5  CCCCCCCCCCCCC TRD [1,0,0,0,0,0|1,0,1]=3
2  B12R0.5  CCCCCCCCCCCCO 1DO [1,0,0,0,0,0|2,0,1]=4
3  B12R0.5  CCCCCCCCCCOC=O DFD [1,0,0,0,0,0|1,0,2]=4
4  B12R0.5  CCCCCCCCCCOCO DEM [1,0,0,0,0,0|1,0,1]=3
5  B14R0.391  CCCCCCCCCC(=O)CC(=O)O 3LA [0,1,0,0,0,0|2,0,1]=4
6  B11R0.3  CCCCCCCCCCCC D12 [2,0,0,0,0,0|0,0,1]=3
7  B11R0.40  CCCCCCCCC(=O)OC NON [2,0,0,0,0,0|0,0,0]=2
8  B11R0.148  CCCCCCCCCC(=O)C UOC [2,0,0,0,0,0|0,0,0]=2
9  B11R0.148  CCCCCCCCCC(=O)O CRC [2,0,0,0,0,0|0,0,0]=2
10  B11R0.148  CCCCCCCCCC(=O)O DKA [2,0,0,0,0,0|0,0,0]=2
11  B13R0.336  CCCCCCCCCCCCCC C14 [1,1,0,0,0,0|1,0,1]=4
12  B15R1.253  C1CCCCCNC(=O)[C@H](CCCC1)N RIN [0,1,0,1,0,0|1,0,0]=3