0  B4R0.1  C(C(=O)O)N 0219 [0,0,0,0,0,0|2,0,1]=3
1  B4R0.1  CSC(=[NH2+])N 0776 [0,0,0,0,0,0|3,0,1]=4
2  B3R0.1  C(C[O-])[O-] 2446 [1,0,0,0,0,0|1,0,1]=3
3  B3R0.2  B(O)(O)O 3177 [1,0,0,0,0,0|3,0,0]=4
4  B3R0.2  C(=O)(O)[O-] 3152 [1,0,0,0,0,0|2,0,1]=4
5  B3R0.2  CC(=O)[O-] 3159 [1,0,0,0,0,0|1,0,2]=4
6  B3R0.2  CS(=O)C 3176 [1,0,0,0,0,0|1,0,1]=3
7  B5R0.1  C(CN)C(=O)O 0206 [0,1,0,0,0,0|1,0,1]=3
8  B5R0.1  C(CS(=O)O)N 0208 [0,1,0,0,0,0|2,0,0]=3
9  B5R0.1  CCCC(=O)[O-] 3850 [0,1,0,0,0,0|1,0,2]=4
10  B5R0.1  CCSC(=N)N 0873 [0,1,0,0,0,0|2,0,1]=4
11  B5R0.1  CNCC(=O)O 2975 [0,1,0,0,0,0|1,0,1]=3
12  B5R0.3  C(C(CO)O)O 5220 [0,1,0,0,0,0|1,0,0]=2
13  B5R0.5  C[C@@H](C(=O)O)N 0205 [0,1,0,0,0,0|1,0,1]=3
14  B6R0.3  C([C@@H](C(=O)O)N)O 0227 [0,2,0,0,0,0|1,0,1]=4
15  B6R0.3  C([C@H](C(=O)O)N)O 0226 [0,2,0,0,0,0|1,0,1]=4
16  B6R0.4  C(CC(=O)O)CN 0344 [0,2,0,0,0,0|1,0,1]=4
17  B6R0.5  C(CS(=O)(=O)O)N 0209 [0,2,0,0,0,0|2,0,0]=4