0  B10R1.171  CC1(C)C[C@@H](C=O)CCO1 SPC-t602 [0,0,0,1,0,0|1,0,1]=3
1  B9R1.118  CC1(C=O)CCOCC1 SPC-g984 [1,0,0,1,0,0|1,0,1]=4