0  B7R0.1  C(CN)CNCCS 3356 [0,1,0,0,0,0|1,1,0]=3
1  B7R0.1  C(CSSCCN)N 4981 [0,1,0,0,0,0|3,0,0]=4
2  B6R0.4  C(CC(=O)O)CN 0344 [1,1,0,0,0,0|1,0,1]=4