0  B4R0.1  NCC(=O)O A10882 [0,0,0,0,0,0|3,0,1]=4
1  B4R0.1  NCC(=O)O T72551 [0,0,0,0,0,0|3,0,1]=4
2  B4R0.1  NNC(N)=O D77852 [0,0,0,0,0,0|3,1,0]=4
3  B4R0.1  O=C([O-])C[O-] 47204 [0,0,0,0,0,0|2,0,2]=4
4  B3R0.2  CC(=O)[O-] AC2626 [1,0,0,0,0,0|2,0,1]=4
5  B3R0.2  CC(=O)[O-] D70195 [1,0,0,0,0,0|2,0,1]=4
6  B3R0.2  CC(=O)[O-] I11566 [1,0,0,0,0,0|2,0,1]=4
7  B3R0.2  C[13C](=O)O 41422 [1,0,0,0,0,0|2,0,1]=4
8  B3R0.2  O=C([O-])[O-] AC2639 [1,0,0,0,0,0|1,0,2]=4
9  B3R0.2  O=C([O-])[O-] AC7869 [1,0,0,0,0,0|1,0,2]=4
10  B3R0.2  O=C([O-])[O-] F20746 [1,0,0,0,0,0|1,0,2]=4
11  B3R0.2  [13CH3]C(=O)O 41421 [1,0,0,0,0,0|2,0,1]=4
12  B3R0.2  [15NH2]C([15NH2])=O 41394 [1,0,0,0,0,0|2,1,0]=4
13  B3R0.2  [15NH2][13C]([15NH2])=O 41395 [1,0,0,0,0,0|2,1,0]=4
14  B5R0.4  C=CS(=O)(=O)Cl H11052 [0,1,0,0,0,0|3,0,0]=4
15  B5R0.4  C=CS(=O)(=O)O T71619 [0,1,0,0,0,0|3,0,0]=4
16  B5R0.4  C=CS(N)(=O)=O D75049 [0,1,0,0,0,0|3,0,0]=4
17  B5R0.4  CNS(=O)(=O)Cl 29896 [0,1,0,0,0,0|2,1,0]=4
18  B5R0.4  CNS(N)(=O)=O F20082 [0,1,0,0,0,0|2,1,0]=4
19  B5R0.4  COS(=O)(=O)Cl I11450 [0,1,0,0,0,0|3,0,0]=4
20  B5R0.4  O=S(=O)(O)O[O-] D78337 [0,1,0,0,0,0|2,0,1]=4
21  B5R0.5  O=C([O-])C(=O)[O-] AC1285 [0,1,0,0,0,0|2,0,1]=4
22  B4R0.3  CS(=O)(=O)[O-] D91356 [1,1,0,0,0,0|1,0,1]=4
23  B4R0.3  O=S(=O)([O-])[O-] AC2541 [1,1,0,0,0,0|1,0,1]=4
24  B4R0.3  O=S(=O)([O-])[O-] AC2638 [1,1,0,0,0,0|1,0,1]=4
25  B6R0.9  O=CC(C=O)C=O 25510 [0,2,0,0,0,0|2,0,0]=4