0 B9R0.47 [C@@H](N)(CSCCO)C(=O)O PH010771 [0,0,0,0,0,0|1,0,1]=2 1 B8R0.6 O=CCCCC(O)C=O PH009970 [1,0,0,0,0,0|3,0,0]=4 2 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [1,0,0,0,0,0|1,0,1]=3 3 B8R0.7 C=CCOCCC(=O)O CDS000343 [1,0,0,0,0,0|0,1,0]=2 4 B8R0.7 CCCNCCC(=O)O OTV000481 [1,0,0,0,0,0|1,0,2]=4 5 B8R0.7 NCCSCCC(=O)O PH011733 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.7 O=C(O)CCNCCO S888699 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.7 O=C(O)CCOCCO CDS021155 [1,0,0,0,0,0|1,1,1]=4 8 B8R0.8 C=CCCC(O)C(=C)C S885347 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.8 CCCCC(N)C(=O)N CDS003890 [1,0,0,0,0,0|1,0,2]=4 10 B8R0.8 CSCCC(O)C(=O)O PH000120 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.8 NCCCC(N)C(=O)O S594881 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [1,0,0,0,0,0|0,0,1]=2 13 B10R0.42 C=CCCCC(C)(C)C(=O)O PH002545 [0,1,0,0,0,0|2,0,0]=3 14 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [0,1,0,0,0,0|1,0,2]=4 15 B10R0.98 CC(CCCC(=O)O)C(=O)O T271314 [0,1,0,0,0,0|3,0,0]=4 16 B10R0.98 NC(CSCC(=O)O)C(=O)O PH000114 [0,1,0,0,0,0|1,0,0]=2 17 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 PH016094 [0,0,0,1,0,0|1,0,2]=4 18 B10R1.23 N[C@H](C(=O)O)C1CCCC1 PH009812 [0,0,0,1,0,0|1,0,2]=4 19 B10R1.31 CCC1NC(CS1)C(=O)O S982571 [0,0,0,1,0,0|0,0,2]=3 20 B10R1.113 O=C1CCCC(N1)C(=O)O CDS003761 [0,0,0,1,0,0|2,0,0]=3 21 B10R1.363 CC(=O)C1(C=CCCC1)C T166812 [0,0,0,1,0,0|3,0,0]=4 22 B10R1.363 C[C@]1(C=CCCC1)C(=O)O T286788 [0,0,0,1,0,0|2,0,0]=3 23 B10R1.363 NC1(CCCCC1)C(=O)O S235024 [0,0,0,1,0,0|1,0,2]=4 24 B7R0.1 C=CCCCCCO S303445 [2,0,0,0,0,0|1,0,1]=4 25 B7R0.4 C=C=CCCC(=O)O CVT00110 [2,0,0,0,0,0|0,0,2]=4 26 B7R0.4 C=CCCOC(=O)C S510343 [2,0,0,0,0,0|2,0,0]=4 27 B7R0.4 C=CCOCC(=O)O CDS023318 [2,0,0,0,0,0|0,1,0]=3 28 B7R0.4 CCOCCC(=O)O S448745 [2,0,0,0,0,0|0,1,1]=4 29 B7R0.4 CNCCCC(=O)O PH006886 [2,0,0,0,0,0|1,0,1]=4 30 B7R0.4 COCCCC(=O)O CDS021485 [2,0,0,0,0,0|1,0,1]=4 31 B7R0.4 CSCCCC(=O)O OTV000795 [2,0,0,0,0,0|1,0,1]=4 32 B7R0.4 N#CCCCC(=O)O CDS007802 [2,0,0,0,0,0|1,0,1]=4 33 B7R0.4 N#CCSCC(=O)O EME00129 [2,0,0,0,0,0|1,0,1]=4 34 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [2,0,0,0,0,0|0,0,2]=4 35 B7R0.5 CCSC(C)C(=O)O CBR01403 [2,0,0,0,0,0|1,0,1]=4 36 B7R0.5 CNCC(C)C(=O)O CBR01429 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [2,0,0,0,0,0|1,0,0]=3 38 B7R0.5 NCCC(N)C(=O)O PH018181 [2,0,0,0,0,0|1,0,0]=3 39 B9R0.55 NC(=O)CSCCC(=O)O EME00025 [1,1,0,0,0,0|1,0,0]=3 40 B9R0.55 O=C(O)CCSCC(=O)O PH001934 [1,1,0,0,0,0|1,0,0]=3 41 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [1,1,0,0,0,0|0,1,1]=4 42 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [1,1,0,0,0,0|1,0,1]=4 43 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [1,1,0,0,0,0|1,0,1]=4 44 B9R0.7 NC(=O)CC[C@H](N)C(=O)N CDS008161 [1,1,0,0,0,0|2,0,0]=4 45 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [1,1,0,0,0,0|1,1,0]=4 46 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [1,1,0,0,0,0|1,0,1]=4 47 B9R0.7 NC(CCC(=O)[O-])C(=O)[O-] S595179 [1,1,0,0,0,0|1,0,1]=4 48 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [1,1,0,0,0,0|1,0,0]=3 49 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [1,1,0,0,0,0|1,0,0]=3 50 B11R0.163 C=CCOC(=O)C[C@H](N)C(=O)O PH008818 [0,2,0,0,0,0|0,1,0]=3 51 B11R0.125 C=CCCCCC(C)(C)C(=O)O PH002547 [0,2,0,0,0,0|2,0,0]=4 52 B11R0.29 NC(=O)NCCCC(N)C(=O)O S679089 [0,2,0,0,0,0|2,0,0]=4 53 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O CDS023113 [0,2,0,0,0,0|2,0,0]=4 54 B11R0.29 NC(CSCCC(=O)O)C(=O)O PH008545 [0,2,0,0,0,0|0,0,1]=3 55 B11R0.29 [C@H](N)(CCCNC(=N)N)C(=O)O S358053 [0,2,0,0,0,0|2,0,0]=4 56 B9R1.6 O=C(O)C1C=CCC=C1 T167908 [1,0,0,1,0,0|1,0,1]=4 57 B9R1.35 NC1=N[C@@H](CS1)C(=O)O PH008387 [1,0,0,1,0,0|1,0,1]=4 58 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [1,0,0,1,0,0|0,0,2]=4 59 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [1,0,0,1,0,0|1,0,1]=4 60 B11R1.77 NC(CC(=O)O)C1=CC=CS1 PH003731 [0,0,0,1,0,1|0,0,2]=4 61 B11R1.35 NC(CC1=CNC=N1)C(=O)O S580945 [0,1,0,1,0,0|2,0,0]=4 62 B11R1.35 N[C@@H](CC1=CSC=C1)C(=O)O CDS005041 [0,1,0,1,0,0|1,0,1]=4 63 B11R1.35 N[C@@H](CC1=CSC=N1)C(=O)O CDS005165 [0,1,0,1,0,0|2,0,0]=4 64 B11R1.36 NC(C(=O)O)C1C=CCCC1 PH000749 [0,1,0,1,0,0|1,0,0]=3 65 B11R1.706 O=C(O)C1CCC=CCCC1 T179795 [0,1,0,1,0,0|2,0,0]=4 66 B11R1.298 CNC(C(=O)O)C1=CC=CS1 CBR00942 [0,1,0,1,0,0|0,0,2]=4 67 B11R1.175 O=C(O)C1CSC(N1)C(=O)O CDS000186 [0,1,0,1,0,0|1,0,0]=3 68 B11R2.845 O=C(O)C1CC2C=CC1C2 S181285 [0,0,0,2,0,0|2,0,0]=4 69 B11R2.845 [C@@H]12C=C[C@@H](C1)[C@H](C2)C(=O)O S662321 [0,0,0,2,0,0|2,0,0]=4