0  B14R0.392  CCCCCCCCCCCCNCC D97267 [0,0,0,0,0,0|2,0,0]=2
1  B14R0.392  CCOCCOCCOCCOCCO D84638 [0,0,0,0,0,0|4,0,0]=4
2  B13R0.336  C#CCCCCCCCCCCCO D92924 [1,0,0,0,0,0|0,0,2]=3
3  B15R0.70  C=CCCCCCCCCCCCCCO D97263 [0,1,0,0,0,0|0,0,1]=2
4  B15R0.70  NCCCCCCCCCCCCCCN AC8480 [0,1,0,0,0,0|1,0,0]=2
5  B15R0.81  COC(=O)CCCCCCCCCCCBr AC2363 [0,1,0,0,0,0|2,0,1]=4
6  B15R0.81  COC(=O)CCCCCCCCCCCN W18554 [0,1,0,0,0,0|2,0,1]=4
7  B15R0.164  C#CCCCCCCCCCCCC(=O)O W15678 [0,1,0,0,0,0|0,0,3]=4
8  B15R0.164  CCCCCCCCCCCCCC(=O)[O-] 42117 [0,1,0,0,0,0|0,0,2]=3
9  B15R0.366  CCCCCCCCCCCC(=O)OCCl A11157 [0,1,0,0,0,0|2,0,1]=4
10  B15R0.2002  CCCCCCCCCC[C@@H](C)CCCC D93033 [0,1,0,0,0,0|1,0,0]=2
11  B12R0.5  C#CCCCCCCCCCCO W16726 [2,0,0,0,0,0|0,0,2]=4
12  B12R0.5  CCOCCCCCCCCCO C12008 [2,0,0,0,0,0|1,0,0]=3
13  B12R0.5  OCCCCCCCCCCCS C76355 [2,0,0,0,0,0|1,0,0]=3
14  B14R0.394  CCCCCCCCCCCCC(C)=O T72124 [1,1,0,0,0,0|0,0,1]=3
15  B16R0.221  CCCCCCCCCCCCC[C@@H](O)CC 73820 [0,2,0,0,0,0|0,0,0]=2
16  B16R0.221  CCCCCCCCCCCCOC(=O)CC A10989 [0,2,0,0,0,0|1,0,1]=4
17  B16R0.274  CCCCCCCCCCCCCCC(N)=O D93297 [0,2,0,0,0,0|0,0,1]=3
18  B16R0.274  O=C(O)CCCCCCCCCCCCCO S10578 [0,2,0,0,0,0|0,0,1]=3
19  B16R0.303  C#CCCCCCCCCCCCCCCC T72187 [0,2,0,0,0,0|1,0,0]=3
20  B16R0.303  C=CCCCCCCCCCCCCCCBr A51198 [0,2,0,0,0,0|1,0,0]=3
21  B16R0.303  CCCCCCCCCCCCCCCC#N D80676 [0,2,0,0,0,0|1,0,0]=3
22  B16R0.303  CCCCCCCCCCCCCCCC=O RB3019 [0,2,0,0,0,0|0,0,1]=3
23  B16R0.303  CCCCCC\C=C/CCCCCCCCO S11592 [0,2,0,0,0,0|0,0,0]=2
24  B16R0.303  CCCC\C=C/CCCCCCCCCC=O T72592 [0,2,0,0,0,0|0,0,2]=4
25  B16R0.303  OCCCCCCCCCCCCCCCBr 67109 [0,2,0,0,0,0|0,0,0]=2
26  B16R0.303  OCCCCCCCCCCCCCCCO 11975 [0,2,0,0,0,0|0,0,0]=2
27  B16R0.303  OCCOCCOCCOCCCCCCCl AT19194 [0,2,0,0,0,0|2,0,0]=4
28  B16R0.1188  CCCCCCCCCCCCOC(C)(C)C D80707 [0,2,0,0,0,0|2,0,0]=4
29  B14R1.40  CCCCCCCCCC1OCCO1 75595 [1,0,0,1,0,0|1,0,0]=3
30  B14R1.123  CCCCCCCCN1CCOCC1 A11000 [1,0,0,1,0,0|2,0,0]=4