0  B7R0.5  CCOC(=O)C(C)=O M21386 [1,0,0,0,0,0|1,0,1]=3
1  B7R0.10  COC(=O)[C@@H](N)CS M12873 [1,0,0,0,0,0|2,0,0]=3
2  B9R1.37  CC1=C(O)C(=O)OC1C M29425 [0,0,0,1,0,0|1,0,2]=4
3  B6R0.1  COC(=O)CCN M21383 [2,0,0,0,0,0|1,0,0]=3
4  B6R0.6  CC\C=C/CCO M27539 [2,0,0,0,0,0|2,0,0]=4
5  B6R0.3  CC(CN)C(=O)O M19753 [2,0,0,0,0,0|1,0,0]=3
6  B6R0.3  CCC(=O)C(=O)O M19854 [2,0,0,0,0,0|1,0,1]=4
7  B6R0.3  CCC(O)C(=O)[O-] M19761 [2,0,0,0,0,0|1,0,1]=4
8  B6R0.3  CC[C@@H](N)C(=O)O M27073 [2,0,0,0,0,0|1,0,0]=3
9  B6R0.3  CC[C@H](N)C(=O)O M20001 [2,0,0,0,0,0|1,0,0]=3
10  B6R0.3  C[C@@H](CN)C(=O)O M20747 [2,0,0,0,0,0|1,0,0]=3
11  B6R0.3  C[C@@H](CN)C(=O)O M20765 [2,0,0,0,0,0|1,0,0]=3
12  B6R0.3  C\C=C(/C)C(=O)O M20293 [2,0,0,0,0,0|0,0,2]=4
13  B6R0.3  C\C=C(\C)C(=O)O M18821 [2,0,0,0,0,0|0,0,2]=4
14  B6R0.3  NC(CO)C(=O)O M18819 [2,0,0,0,0,0|2,0,0]=4
15  B6R0.3  NC(CO)C(=O)O M21581 [2,0,0,0,0,0|2,0,0]=4
16  B6R0.3  NC(CS)C(=O)O M18739 [2,0,0,0,0,0|2,0,0]=4
17  B6R0.3  NC(CS)C(=O)O M21191 [2,0,0,0,0,0|2,0,0]=4
18  B6R0.3  NCC(N)C(=O)O M19732 [2,0,0,0,0,0|2,0,0]=4
19  B6R0.3  NC[C@H](N)C(=O)O M20543 [2,0,0,0,0,0|2,0,0]=4
20  B6R0.3  NC[C@H](N)C(=O)O M20745 [2,0,0,0,0,0|2,0,0]=4
21  B6R0.3  N[C@@H](CCl)C(=O)O M20568 [2,0,0,0,0,0|2,0,0]=4
22  B6R0.3  N[C@@H](CS)C(=O)O M24719 [2,0,0,0,0,0|2,0,0]=4
23  B6R0.3  N[C@@H](C[SeH])C(=O)O M28679 [2,0,0,0,0,0|2,0,0]=4
24  B6R0.3  N[C@H](CO)C(=O)O M21605 [2,0,0,0,0,0|2,0,0]=4
25  B6R0.3  N[C@H](CS)C(=O)O M26137 [2,0,0,0,0,0|2,0,0]=4
26  B8R0.5  CCOC(=O)CC(=O)O M19544 [1,1,0,0,0,0|1,0,1]=4
27  B8R0.5  CCOC(=O)CC(=O)[O-] M27553 [1,1,0,0,0,0|1,0,1]=4
28  B8R0.5  CCOC(=O)CC(C)O M27074 [1,1,0,0,0,0|0,0,0]=2
29  B8R0.30  CCOP(=O)(O)OCC M20691 [1,1,0,0,0,0|2,0,0]=4
30  B10R0.2  CCOC(=O)CC(=O)OCC M20230 [0,1,0,0,0,1|1,0,1]=4
31  B8R1.4  CC1CCNC(=N)C1 M27452 [1,0,0,1,0,0|2,0,0]=4
32  B10R1.149  CCC(C)N1CCCC1=O M13774 [0,0,0,1,0,1|1,0,0]=3
33  B10R1.34  O=C1O[C@H](CO)[C@@H](O)[C@H]1O M24514 [0,1,0,1,0,0|2,0,0]=4
34  B10R1.118  C[C@H]1OC(=O)[C@@H](C)OC1=O M21221 [0,1,0,1,0,0|1,0,1]=4