0  B16R1.27  CCCCCCCCCC1CCCC(=O)O1 HR104297 [0,0,0,0,0,0|0,0,0]=0
1  B15R0.164  CCCCCCCCCCCCCC(=O)O HR122478 [0,0,1,0,0,0|0,0,0]=1
2  B15R0.164  CCCCCCCCCCCCCC(=O)[O-] HR120147 [0,0,1,0,0,0|0,0,1]=2
3  B15R0.164  CCCCCCCCCCCCCC(=O)[O-] HR120467 [0,0,1,0,0,0|0,0,1]=2
4  B15R0.164  CCCCCCCCCCCCCC(C)=O HR117964 [0,0,1,0,0,0|1,0,0]=2
5  B15R0.164  CCCCCCCCCCCCCC(C)C HR101890 [0,0,1,0,0,0|2,0,1]=4
6  B15R0.164  CCCCCCCCCCCCNC(=N)N HR129015 [0,0,1,0,0,0|3,0,0]=4
7  B15R0.164  CCCCCCCCCCCCNC(=N)N HR144803 [0,0,1,0,0,0|3,0,0]=4
8  B15R0.164  CCCCCCCCCCCCOC(=O)Cl HR124177 [0,0,1,0,0,0|2,0,0]=3
9  B15R0.164  CCCCCCCCCCCOCC(=O)O HR148875 [0,0,1,0,0,0|1,0,0]=2
10  B15R0.366  CCCCCCCCCCCC(=O)OCC HR128383 [0,0,1,0,0,0|2,0,0]=3
11  B15R1.34  CCCCCCCCCC1CCC(=O)O1 HR114905 [0,0,0,0,1,0|0,0,0]=1
12  B14R0.392  C#CCCCCCCCCCCCCC HR114990 [1,0,1,0,0,0|1,0,1]=4
13  B14R0.392  C=COCCCCCCCCCCCC HR116306 [1,0,1,0,0,0|2,0,0]=4
14  B14R0.392  CCCCCCCCCCCCCC=O HR122308 [1,0,1,0,0,0|0,0,0]=2
15  B14R0.392  CCCCCCCCCCCCCCBr HR126734 [1,0,1,0,0,0|1,0,1]=4
16  B14R0.392  CCCCCCCCCCCCCCC HR137629 [1,0,1,0,0,0|1,0,1]=4
17  B14R0.392  CCCCCCCCCCCCCCCl HR132567 [1,0,1,0,0,0|1,0,1]=4
18  B14R0.392  CCCCCCCCCCCCCCN HR131809 [1,0,1,0,0,0|1,0,1]=4
19  B14R0.392  CCCCCCCCCCCCCCO HR121797 [1,0,1,0,0,0|0,0,1]=3
20  B14R0.392  CCCCCCCCCCCCCCS HR121478 [1,0,1,0,0,0|0,1,1]=4
21  B14R0.392  CCCCCCCCCCCCN=C=O HR120698 [1,0,1,0,0,0|1,0,1]=4
22  B14R0.392  OCCCCCCCCCCCCCBr HR123091 [1,0,1,0,0,0|1,0,1]=4
23  B14R0.392  OCCCCCCCCCCCCCO HR110921 [1,0,1,0,0,0|1,0,1]=4
24  B14R0.394  CCCCCCCCCCCCC(=O)O HR141487 [1,0,1,0,0,0|0,0,0]=2
25  B14R0.394  NCCCCCCCCCCCC(=O)O HR103991 [1,0,1,0,0,0|1,0,0]=3
26  B14R0.337  C=CC(=O)OCCCCCCCCCC HR107849 [1,0,1,0,0,0|0,0,2]=4
27  B14R0.337  CCCCCCCCCCCC(=O)OC HR136855 [1,0,1,0,0,0|2,0,0]=4
28  B16R0.165  COC(=O)CCCCCCCCCCC(=O)O HR136655 [0,1,1,0,0,0|1,0,1]=4
29  B16R0.221  C=CC(=O)OCCCCCCCCCCCC HR141224 [0,1,1,0,0,0|2,0,0]=4
30  B16R0.221  CCCCCCCCCCCCCC(=O)OC HR138666 [0,1,1,0,0,0|0,0,0]=2
31  B16R0.274  CCCCCCCCCCCCCCC(=O)O HR142276 [0,1,1,0,0,0|0,0,0]=2
32  B16R0.1188  CCCCCCCCCCCCOP(=O)(O)O HR133625 [0,1,1,0,0,0|2,0,0]=4
33  B16R0.1188  CCCCCCCCCCCCOS(=O)(=O)O HR134792 [0,1,1,0,0,0|2,0,0]=4
34  B16R0.1188  CCCCCCCCCCCCOS(=O)(=O)O HR135056 [0,1,1,0,0,0|2,0,0]=4
35  B16R0.1188  CCCCCCCCCCCCOS(=O)(=O)O HR139758 [0,1,1,0,0,0|2,0,0]=4
36  B16R0.3288  O=C(O)CCCCCCCCCCCC(=O)O HR125474 [0,1,1,0,0,0|1,0,1]=4
37  B16R0.661  CCCCCCCCCCCC(=O)NCCO HR136970 [0,1,1,0,0,0|2,0,0]=4
38  B16R0.661  CCCCCCCCCCCC(=O)NCCO HR140999 [0,1,1,0,0,0|2,0,0]=4
39  B16R0.661  CCCCCCCCCCCC(=O)OCCO HR128957 [0,1,1,0,0,0|2,0,0]=4
40  B16R1.643  BrCCCCCCCCOC1CCCCO1 HR143359 [1,1,0,0,0,0|1,0,1]=4
41  B16R1.8816  O=C1CCCCCCCCCCCCCC1 HR135024 [0,0,1,1,0,0|1,0,0]=3
42  B14R1.122  CCCCCCCCC1CCC(=O)O1 HR131307 [1,0,0,0,1,0|0,0,0]=2