0  B9R0.45  NCCCCNCCCN YMDB00232 [0,0,0,0,0,0|3,0,0]=3
1  B8R0.4  CCCCCCCCO YMDB00808 [1,0,0,0,0,0|3,0,0]=4
2  B7R0.1  CCCCCCCO YMDB01475 [2,0,0,0,0,0|2,0,0]=4
3  B7R0.1  OCCCCCCO YMDB01709 [2,0,0,0,0,0|2,0,0]=4