0 B13R0.54 CCCCCC/C=C\CCCC(O)=O T8240 [0,0,0,0,0,0|0,0,2]=2 1 B13R0.54 CCCCCCCCCCCC(C)=O T9502 [0,0,0,0,0,0|1,0,0]=1 2 B13R0.54 CCCCCCCCCCCC(O)=O T6873 [0,0,0,0,0,0|0,0,0]=0 3 B13R0.54 CCCCCCCCCCCC([O-])=O T30004 [0,0,0,0,0,0|0,0,1]=1 4 B13R0.54 CCCCOCCOCCOC(C)=O T20251 [0,0,0,0,0,0|4,0,0]=4 5 B13R0.54 NCCCCCCCCCCC(O)=O T17323 [0,0,0,0,0,0|1,0,0]=1 6 B13R0.54 NCCOCCOCCOCC(O)=O T14236 [0,0,0,0,0,0|4,0,0]=4 7 B13R0.54 OC(=O)COCCOCCOCCBr T14769 [0,0,0,0,0,0|4,0,0]=4 8 B13R0.54 OCCOCCOCCOCC(O)=O T18629 [0,0,0,0,0,0|4,0,0]=4 9 B13R0.54 OOCCCCCCCCCC(O)=O T33476 [0,0,0,0,0,0|2,0,0]=2 10 B12R0.5 CCCCCCCCC/C=C/C=O TN6927 [1,0,0,0,0,0|0,0,2]=3 11 B12R0.5 CCCCCCCCCCCCO T9514 [1,0,0,0,0,0|0,0,1]=2 12 B12R0.5 CCCCCCCCCCN=C=S T21135 [1,0,0,0,0,0|1,1,1]=4 13 B12R0.5 CCCCCCCCCCOC=C T31314 [1,0,0,0,0,0|2,0,0]=3 14 B12R0.5 CCCCCCCCCCSC#N T31356 [1,0,0,0,0,0|2,0,1]=4 15 B12R0.234 CCCCCCCC/C=C/C(O)=O T19589 [1,0,0,0,0,0|0,0,2]=3 16 B12R0.234 CCCCCCCCCCC(O)=O T3948 [1,0,0,0,0,0|0,0,0]=1 17 B12R0.234 CCCCCCCCCCS(C)=O T29297 [1,0,0,0,0,0|2,0,0]=3 18 B12R0.234 CNCCOCCOCCC(O)=O T16049 [1,0,0,0,0,0|3,0,0]=4 19 B12R0.234 COCCOCCOCCC(O)=O T15845 [1,0,0,0,0,0|3,0,0]=4 20 B12R0.234 NCCOCCOCCCC(O)=O T14230 [1,0,0,0,0,0|3,0,0]=4 21 B12R0.234 OC(=O)CCCCCCCCC=C T0306 [1,0,0,0,0,0|0,0,2]=3 22 B12R0.234 OCCCCCCC/C=C/C(O)=O T3250 [1,0,0,0,0,0|1,0,2]=4 23 B12R0.234 OCCCCCCCCCC(O)=O TMO2685 [1,0,0,0,0,0|1,0,0]=2 24 B12R0.234 [O-]C(=O)CCCCCCCCC=C T0744 [1,0,0,0,0,0|0,0,3]=4 25 B14R0.68 OC(=O)CCCCCCCCCC(O)=O T5565 [0,1,0,0,0,0|1,0,1]=3 26 B14R0.88 CCCCCCCCCCOP(O)([O-])=O T29032 [0,1,0,0,0,0|2,0,0]=3 27 B14R0.88 OP(O)(=O)CCCCCCCCCCBr T13999 [0,1,0,0,0,0|2,0,0]=3 28 B14R0.305 COC(=O)CCCCCCCCC(O)=O T21236 [0,1,0,0,0,0|1,0,1]=3 29 B14R0.337 CCCCCCCCCCCC(=O)OC TN6895 [0,1,0,0,0,0|0,0,0]=1 30 B14R0.337 COC(=O)CCCCCCCCCCBr T17694 [0,1,0,0,0,0|1,0,0]=2 31 B14R0.340 NCCCCNCCCC[C@H](N)C(O)=O T31380 [0,1,0,0,0,0|2,0,0]=3 32 B14R0.391 CCCCCCCCCC(O)CC(O)=O T19120 [0,1,0,0,0,0|0,0,0]=1 33 B14R0.394 CCCCCCCCCCCCC(O)=O T3950 [0,1,0,0,0,0|0,0,0]=1 34 B14R0.394 COCCOCCOCCOCC(O)=O T15858 [0,1,0,0,0,0|3,0,0]=4 35 B14R0.394 NCCOCCOCCOCCC(O)=O T14232 [0,1,0,0,0,0|3,0,0]=4 36 B14R0.394 OC(=O)CCOCCOCCOCCBr T14797 [0,1,0,0,0,0|3,0,0]=4 37 B14R0.394 OC(=O)CCOCCOCCOCCS T17074 [0,1,0,0,0,0|3,0,0]=4 38 B14R0.394 OCCCCCCCCCCCC(O)=O T4879 [0,1,0,0,0,0|0,0,0]=1 39 B14R0.394 OCCOCCOCCOCCC(O)=O T20849 [0,1,0,0,0,0|3,0,0]=4 40 B11R0.3 BrCCCCCCCCCCBr T21133 [2,0,0,0,0,0|2,0,0]=4 41 B11R0.3 C(CCCCC[NH3+])CCCC[NH3+] T29266 [2,0,0,0,0,0|2,0,0]=4 42 B11R0.3 CCCCCC/C=C/CCC=O T29255 [2,0,0,0,0,0|0,0,2]=4 43 B11R0.3 CCCCCCCCCCC=O TN6898 [2,0,0,0,0,0|0,0,0]=2 44 B11R0.3 CCCCCCCCCCCC TN6897 [2,0,0,0,0,0|0,0,1]=3 45 B11R0.3 CCCCCCCCCCCO T7480 [2,0,0,0,0,0|0,0,0]=2 46 B11R0.3 CCCCCCCCCCOC T31321 [2,0,0,0,0,0|1,0,1]=4 47 B11R0.3 FCCCCCCCCCCBr T31319 [2,0,0,0,0,0|2,0,0]=4 48 B11R0.3 FCCCCCCCCCCCl T31320 [2,0,0,0,0,0|2,0,0]=4 49 B11R0.3 FCCCCCCCCCCF T31317 [2,0,0,0,0,0|2,0,0]=4 50 B11R0.3 ICCCCCCCCCCI T21134 [2,0,0,0,0,0|2,0,0]=4 51 B11R0.3 OCCCCCCCCCC=C T22216 [2,0,0,0,0,0|0,0,2]=4 52 B11R0.3 OCCCCCCCCCCF T31348 [2,0,0,0,0,0|1,0,0]=3 53 B11R0.3 OCCCCCCCCCCO T21096 [2,0,0,0,0,0|1,0,0]=3 54 B11R0.3 SCCCCCCCCCCS T21143 [2,0,0,0,0,0|1,1,0]=4 55 B11R0.148 C(CCCCCCCCC)(=N)N T31312 [2,0,0,0,0,0|2,0,0]=4 56 B11R0.148 CCCCCCC/C=C/C(O)=O T7332 [2,0,0,0,0,0|0,0,2]=4 57 B11R0.148 CCCCCCC/C=C\C(O)=O TQ0251 [2,0,0,0,0,0|0,0,2]=4 58 B11R0.148 CCCCCCCCCC(C)=O T8017 [2,0,0,0,0,0|1,0,0]=3 59 B11R0.148 CCCCCCCCCC(C)O T22221 [2,0,0,0,0,0|1,0,1]=4 60 B11R0.148 CCCCCCCCCC(F)=O T31304 [2,0,0,0,0,0|1,0,0]=3 61 B11R0.148 CCCCCCCCCC(N)=O T31308 [2,0,0,0,0,0|1,0,0]=3 62 B11R0.148 CCCCCCCCCC(O)=O T30126 [2,0,0,0,0,0|0,0,0]=2 63 B11R0.148 CCCCCCCCCC(O)=O T33472 [2,0,0,0,0,0|0,0,0]=2 64 B11R0.148 CCCCCCCCCC(O)=O T33485 [2,0,0,0,0,0|0,0,0]=2 65 B11R0.148 CCCCCCCCCC(O)=O T3379 [2,0,0,0,0,0|0,0,0]=2 66 B11R0.148 CCCCCCCCCC(O)=O T34161 [2,0,0,0,0,0|0,0,0]=2 67 B11R0.148 CCCCCCCCCC([O-])=O T21240 [2,0,0,0,0,0|0,0,1]=3 68 B11R0.148 CCCCCCCCCC([O-])=O T30689 [2,0,0,0,0,0|0,0,1]=3 69 B11R0.148 CCCCCCCCCC([O-])=O T30994 [2,0,0,0,0,0|0,0,1]=3 70 B11R0.148 CCCCCCCCCC([O-])=O T31345 [2,0,0,0,0,0|0,0,1]=3 71 B11R0.148 CCCCCCCCCC([O-])=O T33164 [2,0,0,0,0,0|0,0,1]=3 72 B11R0.148 CCCCCCCCCC([O-])=O T34116 [2,0,0,0,0,0|0,0,1]=3 73 B11R0.148 CCCCCCCCCC([O-])=O T35308 [2,0,0,0,0,0|0,0,1]=3 74 B11R0.148 CCCCCCCCOC(C)=O T5667 [2,0,0,0,0,0|2,0,0]=4 75 B11R0.148 CCCCCCC\C=C\C(O)=O T29343 [2,0,0,0,0,0|0,0,2]=4 76 B13R0.336 CCCCCCCCCCCCCC TN6959 [1,1,0,0,0,0|1,0,1]=4 77 B13R0.336 NCCCCCCCCCCCCN T20478 [1,1,0,0,0,0|1,0,1]=4 78 B13R0.179 C(CCCCC(=O)O)CCCC(=O)O T3732 [1,1,0,0,0,0|1,0,1]=4 79 B13R0.179 NC(=O)CCCCCCCCC(O)=O T34595 [1,1,0,0,0,0|1,0,1]=4 80 B13R0.179 O=C(O)CCCCCCCCC(O)=O T31337 [1,1,0,0,0,0|1,0,1]=4 81 B13R0.179 OC(=O)CCCCCCCCC(O)=O T34069 [1,1,0,0,0,0|1,0,1]=4 82 B13R0.280 CCCCCCCCCCP(O)(O)=O T21191 [1,1,0,0,0,0|1,0,0]=3 83 B13R0.280 CCCCCCCCCCS(O)(=O)=O T31358 [1,1,0,0,0,0|1,0,0]=3 84 B15R0.2662 O=C(N)CCCCCCCCCS(=O)(C)=O T31305 [0,2,0,0,0,0|2,0,0]=4 85 B15R0.2662 O=C(N)CCCCCCCCCS(=O)(C)=O T34388 [0,2,0,0,0,0|2,0,0]=4 86 B15R0.111 CCOC(=O)CCCCCCCCC(O)=O T31336 [0,2,0,0,0,0|0,0,1]=3 87 B15R0.172 COC(=O)CCCCCCCCC(=O)OC T21157 [0,2,0,0,0,0|1,0,1]=4 88 B15R0.81 CCCCCCCCCCCCC(=O)OC TN6919 [0,2,0,0,0,0|0,0,0]=2 89 B15R0.81 CCCCCCCCCCCCC(O)CO T20378 [0,2,0,0,0,0|0,0,2]=4 90 B15R0.386 NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O T32126 [0,2,0,0,0,0|2,0,0]=4 91 B15R0.386 NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O T32126L [0,2,0,0,0,0|2,0,0]=4 92 B15R0.88 CCCCCCCCOC(=O)CCC(O)=O T19436 [0,2,0,0,0,0|0,0,1]=3 93 B15R0.164 CCC/C=C\CCCCCCCOC(C)=O T20508 [0,2,0,0,0,0|1,0,1]=4 94 B15R0.164 CCCC/C=C\CCCCCCOC(C)=O T20807 [0,2,0,0,0,0|1,0,1]=4 95 B15R0.164 CCCCCCCCCCCCCC(O)=O T3949 [0,2,0,0,0,0|0,0,0]=2 96 B15R0.164 CCCCCCCCCCCCNC(N)=N T25347 [0,2,0,0,0,0|2,0,0]=4 97 B15R0.164 COCCOCCOCCOCCC(O)=O T15857 [0,2,0,0,0,0|2,0,0]=4 98 B15R0.164 OC(=O)CCCCCCCCCCCC#C T14184 [0,2,0,0,0,0|0,0,0]=2 99 B15R0.222 CS(=O)CCCCCCCCCCS(C)=O T31316 [0,2,0,0,0,0|2,0,0]=4 100 B15R0.222 OC(=O)CCCCCCCCCCC(O)=O T22312 [0,2,0,0,0,0|0,0,1]=3 101 B15R0.222 OC(=O)CCCCCCCCCCC(O)=O T5258 [0,2,0,0,0,0|0,0,1]=3 102 B13R1.27 CCCCCCCC1CCC(O1)=O TN6744 [1,0,0,1,0,0|0,0,0]=2 103 B15R1.34 CCCCCCCCCC1OCC(C)O1 T31303 [0,1,0,1,0,0|1,0,1]=4 104 B15R2.1428 CCCCC1OC(=O)C2=CCCCC12 T5763 [0,0,0,2,0,0|0,0,2]=4 105 B15R2.1428 CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]12 TN1979 [0,0,0,2,0,0|0,0,2]=4