0  B9R0.7  CC(C)CNC(=O)C(=O)O BBL005588 [0,0,0,0,0,0|3,0,1]=4
1  B9R0.7  O=C(O)CCC(=O)C(=O)O BBL010614 [0,0,0,0,0,0|0,0,0]=0
2  B8R0.9  COC(=O)CCC(C)=O BBL011529 [1,0,0,0,0,0|3,0,0]=4
3  B8R0.9  NCC(=O)NCC(=O)O BBL018705 [1,0,0,0,0,0|2,0,1]=4
4  B8R0.9  O=C(O)CNC(=O)CCl BBL027867 [1,0,0,0,0,0|2,0,1]=4
5  B8R0.28  CC(=O)CCC=C(C)C BBL027733 [1,0,0,0,0,0|3,0,0]=4
6  B8R0.28  O=C(O)CNCC(=O)O BBL027454 [1,0,0,0,0,0|1,0,1]=3
7  B10R0.82  COC(=O)CCC(N)C(=O)O BBL019361 [0,1,0,0,0,0|1,0,1]=3
8  B10R1.13  O=C1C=CC(C(=O)O)=CO1 BBL009090 [0,0,0,1,0,0|1,0,2]=4
9  B10R1.13  O=C1CCC(C(=O)O)=NN1 BBL012242 [0,0,0,1,0,0|2,0,0]=3
10  B10R1.58  CN1CC(C(=O)O)CC1=O BBL009745 [0,0,0,1,0,0|3,0,0]=4
11  B10R1.349  CC(=O)N1CC(C(=O)O)C1 BBL036558 [0,0,0,1,0,0|3,0,0]=4
12  B8R0.23  C=C(CC(=O)O)C(=O)O BBL011584 [0,0,0,0,1,0|1,0,0]=2
13  B8R0.23  C\C(=C/C(=O)O)C(=O)O BBL023435 [0,0,0,0,1,0|1,0,1]=3
14  B8R0.23  NC(CC(=O)O)C(=O)O BBL002458 [0,0,0,0,1,0|1,0,1]=3
15  B8R0.23  O=C(O)CC(S)C(=O)O BBL011516 [0,0,0,0,1,0|0,1,1]=3
16  B10R0.98  CC(C)C(=O)NCCC(=O)O BBL008740 [0,0,0,0,0,1|2,0,1]=4
17  B10R0.98  NC(CSCC(=O)O)C(=O)O BBL036318 [0,0,0,0,0,1|1,0,1]=3
18  B7R0.5  CCNC(=O)C(=O)O BBL005118 [2,0,0,0,0,0|1,0,1]=4
19  B7R0.6  CC(=O)CCC(=O)O BBL027404 [2,0,0,0,0,0|0,0,1]=3
20  B7R0.6  CC(=O)CCC(C)=O BBL027731 [2,0,0,0,0,0|1,0,1]=4
21  B7R0.6  CC(=O)NCC(=O)O BBL020087 [2,0,0,0,0,0|1,0,1]=4
22  B7R0.6  O=C(O)C#CC(=O)O BBL011589 [2,0,0,0,0,0|0,0,2]=4
23  B7R0.6  O=C(O)CCC(=O)O BBL002473 [2,0,0,0,0,0|0,0,0]=2
24  B9R0.48  COCC(=O)NCC(=O)O BBL031276 [1,1,0,0,0,0|1,0,1]=4
25  B9R0.53  C\C(=C/C(=O)O)CC(=O)O BBL029414 [1,1,0,0,0,0|0,0,1]=3
26  B9R0.53  NN(CC(=O)O)CC(=O)O BBL011592 [1,1,0,0,0,0|1,0,1]=4
27  B9R0.53  O=C(O)CC(=O)CC(=O)O BBL027398 [1,1,0,0,0,0|0,0,2]=4
28  B9R0.79  O=C(O)C(Br)C(Br)C(=O)O BBL001759 [0,1,0,0,1,0|1,0,1]=4
29  B9R0.79  O=C(O)C(O)C(O)C(=O)O BBL011588 [0,1,0,0,1,0|0,0,2]=4
30  B11R0.206  O=C(O)C(O)C(O)C(O)C(=O)O BBL010728 [0,2,0,0,0,0|0,0,2]=4
31  B9R1.35  O=C1CCC(C(=O)O)N1 BBL011576 [1,0,0,1,0,0|1,0,1]=4
32  B11R1.75  O=C(O)CCC1=CC(O)=NO1 BBL010802 [0,0,0,1,0,1|1,0,1]=4
33  B11R1.75  O=C(O)CCC1=NC(O)=NN1 BBL033150 [0,0,0,1,0,1|2,0,0]=4
34  B11R1.645  N=C1NC(=O)C(CC(=O)O)S1 BBL000031 [0,0,0,1,0,1|1,1,0]=4
35  B11R1.645  O=C(O)CC1NC(=O)NC1=O BBL010048 [0,0,0,1,0,1|1,0,0]=3
36  B7R0.16  CC(C(=O)O)C(=O)O BBL027393 [0,0,0,0,2,0|1,0,1]=4
37  B9R0.55  O=C(O)CCCCC(=O)O BBL011615 [1,0,0,0,0,1|0,0,1]=3
38  B9R0.55  O=C(O)\C=C\C=C\C(=O)O BBL027396 [1,0,0,0,0,1|0,0,2]=4