0  B9R1.35  NC(=O)[C@H]1CCC(=O)O1 22001 [0,0,0,0,0,0|2,0,0]=2
1  B9R1.35  O=C1CC[C@H](C(=O)O)O1 22012 [0,0,0,0,0,0|1,0,0]=1
2  B8R1.1  O=C1CC[C@H](CBr)N1 22002 [1,0,0,0,0,0|1,0,1]=3
3  B8R1.1  O=C1CC[C@H](CBr)O1 21988 [1,0,0,0,0,0|2,0,1]=4
4  B8R1.1  [NH3+]C[C@H]1CCC(=O)O1 21998 [1,0,0,0,0,0|2,0,1]=4
5  B8R1.7  O=C(O)C1=CN=CN1 21322 [1,0,0,0,0,0|1,0,2]=4
6  B10R1.14  CNC(=O)[C@H]1CCC(=O)O1 22000 [0,1,0,0,0,0|2,0,0]=3
7  B8R0.28  C=C(F)CCCC(=O)O 102358 [0,0,1,0,0,0|2,0,0]=3
8  B8R0.28  O=C(O)CCCC(=O)O 20751 [0,0,1,0,0,0|1,0,0]=2
9  B8R0.28  O=C(O)CCO[N+](=O)[O-] 21982 [0,0,1,0,0,0|3,0,0]=4
10  B8R1.31  [C@@H]1([C@@H](C)O)CNC1=O 13747 [0,0,0,0,1,0|2,0,1]=4
11  B10R1.13  CC(=O)C1=CNC(=O)CC1 13376 [0,0,0,0,0,1|1,0,1]=3
12  B10R1.13  CC(=O)C1CC=C(C)CC1 102606 [0,0,0,0,0,1|3,0,0]=4
13  B7R0.4  C=CCCCC(=O)O 102353 [1,0,1,0,0,0|1,0,0]=3
14  B7R0.6  CC(C)=CCC(=O)O 16792 [1,0,1,0,0,0|2,0,0]=4
15  B7R1.2  O=C1CNC(=O)N1 15424 [2,0,0,0,0,0|1,0,1]=4
16  B9R1.11  COC(=O)N1C=CCC1 13476 [1,1,0,0,0,0|2,0,0]=4
17  B11R1.21  CC(=O)C1=CN(C)C(=O)CC1 13377 [0,1,0,0,0,1|1,0,1]=4
18  B11R1.166  CC(=O)C1=CNC(=O)CC1C 13372 [0,1,0,0,0,1|1,0,1]=4
19  B11R1.489  CC1(C)OC(=O)CC1C(=O)O 12358 [0,2,0,0,0,0|2,0,0]=4
20  B11R2.139  C12CC(=O)CC1CC(=O)C2 19215 [0,0,0,1,0,1|2,0,0]=4
21  B7R0.16  CC(C(N)=O)C(N)=O 15478 [0,0,1,0,1,0|2,0,0]=4