0  B9R1.35  O=C(O)C1CC(O)CN1 BBL001541 [0,0,0,0,0,0|0,0,0]=0
1  B9R1.35  O=C1CCC(C(=O)O)N1 BBL011576 [0,0,0,0,0,0|2,0,2]=4
2  B8R1.7  CC(C)C1CCCN1 BBL020618 [1,0,0,0,0,0|2,0,1]=4
3  B8R1.7  NC(=O)C1CCCN1 BBL010815 [1,0,0,0,0,0|1,0,0]=2
4  B8R1.7  O=C(O)C1CCCO1 BBL001404 [1,0,0,0,0,0|1,0,0]=2
5  B8R1.7  O=C(O)C1NCCS1 BBL034715 [1,0,0,0,0,0|1,0,0]=2
6  B10R1.359  O=C(O)C1CCS(=O)(=O)C1 BBL012835 [0,1,0,0,0,0|2,0,1]=4
7  B8R0.8  CCCCC(Br)C(=O)O BBL011383 [0,0,1,0,0,0|3,0,0]=4
8  B8R0.8  CCCCC(N)C(=O)O BBL011583 [0,0,1,0,0,0|3,0,0]=4
9  B8R0.8  CCCOC(C)C(=O)O BBL008505 [0,0,1,0,0,0|2,0,0]=3
10  B8R0.9  NCC(=O)NCC(=O)O BBL018705 [0,0,1,0,0,0|1,0,2]=4
11  B8R0.23  CC(C)CC(N)C(N)=O BBL012271 [0,0,1,0,0,0|2,0,0]=3
12  B8R0.23  NC(CC(=O)O)C(=O)O BBL002458 [0,0,1,0,0,0|1,0,1]=3
13  B8R0.23  O=C(O)CC(S)C(=O)O BBL011516 [0,0,1,0,0,0|2,0,1]=4
14  B8R0.28  CC(C)CNCC(C)O BBL030081 [0,0,1,0,0,0|2,0,1]=4
15  B8R0.28  CC(O)CNCC(C)O BBL013266 [0,0,1,0,0,0|1,0,1]=3
16  B8R0.28  CN(C)CCCC(=O)O BBL011871 [0,0,1,0,0,0|3,0,0]=4
17  B8R0.28  O=C(O)CNCC(=O)O BBL027454 [0,0,1,0,0,0|1,0,1]=3
18  B8R1.23  C=C1CC(C(=O)O)C1 BBL104102 [0,0,0,0,1,0|1,0,1]=3
19  B8R1.23  O=C1CC(C(=O)O)C1 BBL011270 [0,0,0,0,1,0|0,0,2]=3
20  B10R1.113  NC1CCCC(C(=O)O)C1 BBL028080 [0,0,0,0,0,1|2,0,0]=3
21  B7R0.4  C=CCNCC(C)C BBL000393 [1,0,1,0,0,0|2,0,0]=4
22  B7R0.4  CCCCCC(C)=O BBL011381 [1,0,1,0,0,0|2,0,0]=4
23  B7R0.4  CCCOCC(=O)O BBL008506 [1,0,1,0,0,0|1,0,0]=3
24  B7R0.4  CCC\C=C/C(=O)O BBL029832 [1,0,1,0,0,0|1,0,1]=4
25  B7R0.4  NCCCCC(=O)O BBL027702 [1,0,1,0,0,0|0,0,0]=2
26  B7R0.5  CC(=O)N(C)CCO BBL003665 [1,0,1,0,0,0|2,0,0]=4
27  B7R0.5  CCNC(=O)C(=O)O BBL005118 [1,0,1,0,0,0|1,0,1]=4
28  B7R0.6  CC(=O)CCC(=O)O BBL027404 [1,0,1,0,0,0|0,0,2]=4
29  B7R0.6  CC(C)OCC(=O)O BBL031299 [1,0,1,0,0,0|2,0,0]=4
30  B7R0.6  O=C(O)CCC(=O)O BBL002473 [1,0,1,0,0,0|1,0,1]=4
31  B7R0.15  CCC(CC)C(=O)O BBL018400 [1,0,1,0,0,0|1,0,0]=3
32  B7R0.15  CCC(NC)C(=O)O BBL022845 [1,0,1,0,0,0|0,0,0]=2
33  B7R1.1  OCC1CCCN1 BBL021035 [2,0,0,0,0,0|0,0,1]=3
34  B9R0.53  NN(CC(=O)O)CC(=O)O BBL011592 [0,1,1,0,0,0|1,0,1]=4
35  B9R1.11  CNC(=O)[C@@H]1CCCN1 BBL033606 [1,1,0,0,0,0|1,0,0]=3
36  B9R1.11  NNC(=O)C1CCCC1 BBL017250 [1,1,0,0,0,0|2,0,0]=4
37  B9R1.11  NNC(=O)C1CCCO1 BBL029618 [1,1,0,0,0,0|2,0,0]=4
38  B9R1.11  N\C(=N/O)C1CCCC1 BBL036570 [1,1,0,0,0,0|2,0,0]=4
39  B11R1.3  NCC1CCC(C(=O)O)CC1 BBL004469 [0,1,0,0,0,1|2,0,0]=4
40  B11R1.730  CC1(C)CC(C(=O)O)CCO1 BBL010563 [0,1,0,0,0,1|2,0,0]=4
41  B9R1.6  NC(=O)C1CCCCN1 BBL030368 [0,0,1,1,0,0|2,0,0]=4
42  B7R0.16  CC(C)C(Br)C(=O)O BBL010942 [0,0,1,0,1,0|2,0,0]=4
43  B7R0.16  CC(O)C(N)C(=O)O BBL011585 [0,0,1,0,1,0|0,0,0]=2
44  B7R1.18  O=C(O)C1CNC1 BBL101508 [1,0,0,0,1,0|1,0,0]=3
45  B9R1.13  O=C(O)CN1CCCC1 BBL012295 [1,0,0,0,0,1|2,0,0]=4