0 B19R0.149 C#CCCCCCCCCCCCCCCCC(=O)O TS54369 [0,0,0,0,0,0|0,0,4]=4 1 B19R0.149 C(CCCCCCCCBr)CCCCCCCC(=O)O TS78975 [0,0,0,0,0,0|1,0,2]=3 2 B19R0.149 C(CCCCCCCCI)CCCCCCCC(=O)O TS69125 [0,0,0,0,0,0|1,0,2]=3 3 B19R0.149 C(CCCCCCCCO)CCCCCCCC(=O)O TS34993 [0,0,0,0,0,0|1,0,2]=3 4 B19R0.149 CCC=CCC=CCC=CCCCCCCCC(=O)O TS54188 [0,0,0,0,0,0|0,0,4]=4 5 B19R0.149 CCCCC=CC=CC=CCCCCCCCC(=O)O TS54186 [0,0,0,0,0,0|0,0,4]=4 6 B19R0.149 CCCCC=CCCC=CCCCCCCOC(=O)C TS83843 [0,0,0,0,0,0|2,0,2]=4 7 B19R0.149 CCCCC=CCCCCCCCCCCCC(=O)O TS54555 [0,0,0,0,0,0|0,0,4]=4 8 B19R0.149 CCCCC=CCCCCCCCCCCCC(=O)O TS54556 [0,0,0,0,0,0|0,0,4]=4 9 B19R0.149 CCCCCC=CC=CCCCCCCCCC(=O)O TS93589 [0,0,0,0,0,0|0,0,4]=4 10 B19R0.149 CCCCCC=CCC=CCC=CCCCCC(=O)O TS54189 [0,0,0,0,0,0|0,0,4]=4 11 B19R0.149 CCCCCC=CCC=CCCCC=CCCC(=O)O TS54187 [0,0,0,0,0,0|0,0,4]=4 12 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)Cl TS58869 [0,0,0,0,0,0|1,0,2]=3 13 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)Cl TS58870 [0,0,0,0,0,0|1,0,2]=3 14 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)O TS39920 [0,0,0,0,0,0|0,0,2]=2 15 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)O TS54366 [0,0,0,0,0,0|0,0,2]=2 16 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)O TS70086 [0,0,0,0,0,0|0,0,2]=2 17 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)[O-] TS74965 [0,0,0,0,0,0|0,0,3]=3 18 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)[O-] TS75082 [0,0,0,0,0,0|0,0,3]=3 19 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)[O-] TS77020 [0,0,0,0,0,0|0,0,3]=3 20 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)[O-] TS84184 [0,0,0,0,0,0|0,0,3]=3 21 B19R0.149 CCCCCC=CCC=CCCCCCCCC(=O)[O-] TS84442 [0,0,0,0,0,0|0,0,3]=3 22 B19R0.149 CCCCCCC=CCCCCCCCCCC(=O)O TS54564 [0,0,0,0,0,0|0,0,4]=4 23 B19R0.149 CCCCCCCC=CCCCCCCCCC(=O)O TS54553 [0,0,0,0,0,0|0,0,2]=2 24 B19R0.149 CCCCCCCCC#CCCCCCCCC(=O)O TS54370 [0,0,0,0,0,0|0,0,2]=2 25 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)Cl TS74658 [0,0,0,0,0,0|1,0,0]=1 26 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)Cl TS74659 [0,0,0,0,0,0|1,0,0]=1 27 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)N TS34358 [0,0,0,0,0,0|1,0,0]=1 28 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)O TS54559 [0,0,0,0,0,0|0,0,0]=0 29 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)O TS54562 [0,0,0,0,0,0|0,0,0]=0 30 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)O TS64263 [0,0,0,0,0,0|0,0,0]=0 31 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)O TS66790 [0,0,0,0,0,0|0,0,0]=0 32 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)O TS80992 [0,0,0,0,0,0|0,0,0]=0 33 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)O TS81972 [0,0,0,0,0,0|0,0,0]=0 34 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)O TS84962 [0,0,0,0,0,0|0,0,0]=0 35 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)[O-] TS61613 [0,0,0,0,0,0|0,0,1]=1 36 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)[O-] TS74547 [0,0,0,0,0,0|0,0,1]=1 37 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)[O-] TS74974 [0,0,0,0,0,0|0,0,1]=1 38 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)[O-] TS75115 [0,0,0,0,0,0|0,0,1]=1 39 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)[O-] TS75769 [0,0,0,0,0,0|0,0,1]=1 40 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)[O-] TS81457 [0,0,0,0,0,0|0,0,1]=1 41 B19R0.149 CCCCCCCCC=CCCCCCCCC(=O)[O-] TS84004 [0,0,0,0,0,0|0,0,1]=1 42 B19R0.149 CCCCCCCCCCCC=CCCCCC(=O)O TS54558 [0,0,0,0,0,0|0,0,4]=4 43 B19R0.149 CCCCCCCCCCCC=CCCCCC(=O)O TS54565 [0,0,0,0,0,0|0,0,4]=4 44 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)C TS34461 [0,0,0,0,0,0|1,0,2]=3 45 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)Cl TS74824 [0,0,0,0,0,0|1,0,2]=3 46 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)N TS34659 [0,0,0,0,0,0|1,0,2]=3 47 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O TS34775 [0,0,0,0,0,0|0,0,2]=2 48 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O TS54859 [0,0,0,0,0,0|0,0,2]=2 49 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O TS64393 [0,0,0,0,0,0|0,0,2]=2 50 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O TS78613 [0,0,0,0,0,0|0,0,2]=2 51 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O TS93617 [0,0,0,0,0,0|0,0,2]=2 52 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS35317 [0,0,0,0,0,0|0,0,3]=3 53 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS65225 [0,0,0,0,0,0|0,0,3]=3 54 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS73332 [0,0,0,0,0,0|0,0,3]=3 55 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS75132 [0,0,0,0,0,0|0,0,3]=3 56 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS75317 [0,0,0,0,0,0|0,0,3]=3 57 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS75527 [0,0,0,0,0,0|0,0,3]=3 58 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS76135 [0,0,0,0,0,0|0,0,3]=3 59 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS84124 [0,0,0,0,0,0|0,0,3]=3 60 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS84270 [0,0,0,0,0,0|0,0,3]=3 61 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] TS84909 [0,0,0,0,0,0|0,0,3]=3 62 B19R0.149 CCCCCCCCCCCCCCCCCC(C)O TS34788 [0,0,0,0,0,0|1,0,3]=4 63 B19R0.149 CCCCCCCCCCCCCCCCOC(=O)Cl TS64871 [0,0,0,0,0,0|2,0,2]=4 64 B19R0.149 CCCCCCCCCSCCCCCCCC(=O)O TS74817 [0,0,0,0,0,0|1,0,1]=2 65 B18R0.176 B(CCCCCCCCCCCCCCCC)(O)O TS30805 [1,0,0,0,0,0|1,0,2]=4 66 B18R0.176 C(CCCCCCCC(=O)O)CCCCCCCBr TS78192 [1,0,0,0,0,0|1,0,1]=3 67 B18R0.176 C(CCCCCCCC(=O)O)CCCCCCCO TS33422 [1,0,0,0,0,0|1,0,1]=3 68 B18R0.176 C=CCCCCCCCCCCCCCCC(=O)O TS73793 [1,0,0,0,0,0|0,0,3]=4 69 B18R0.176 CCCCCCC=CCCCCCCCCC(=O)O TS73796 [1,0,0,0,0,0|0,0,2]=3 70 B18R0.176 CCCCCCCCCCCCCCCCC(=O)C TS73808 [1,0,0,0,0,0|1,0,1]=3 71 B18R0.176 CCCCCCCCCCCCCCCCC(=O)Cl TS57984 [1,0,0,0,0,0|1,0,1]=3 72 B18R0.176 CCCCCCCCCCCCCCCCC(=O)O TS30871 [1,0,0,0,0,0|0,0,1]=2 73 B18R0.176 CCCCCCCCCCCCCCCCC(C)O TS30878 [1,0,0,0,0,0|1,0,2]=4 74 B18R0.176 CCCCCCCCCCCCCCCOC(=O)C TS30862 [1,0,0,0,0,0|2,0,1]=4 75 B18R0.221 CCCCCC=CCC=CCCCCCCCCO TS30335 [1,0,0,0,0,0|0,0,3]=4 76 B18R0.221 CCCCCCCCC=CCCCCCCCCBr TS63734 [1,0,0,0,0,0|1,0,1]=3 77 B18R0.221 CCCCCCCCC=CCCCCCCCCCl TS35013 [1,0,0,0,0,0|1,0,1]=3 78 B18R0.221 CCCCCCCCC=CCCCCCCCCN TS30446 [1,0,0,0,0,0|1,0,1]=3 79 B18R0.221 CCCCCCCCC=CCCCCCCCCN TS35089 [1,0,0,0,0,0|1,0,1]=3 80 B18R0.221 CCCCCCCCC=CCCCCCCCCO TS73800 [1,0,0,0,0,0|0,0,1]=2 81 B18R0.221 CCCCCCCCC=CCCCCCCCCO TS73806 [1,0,0,0,0,0|0,0,1]=2 82 B18R0.221 CCCCCCCCCCCCCCCCCC=C TS30342 [1,0,0,0,0,0|1,0,2]=4 83 B18R0.221 CCCCCCCCCCCCCCCCCCO TS30877 [1,0,0,0,0,0|0,0,3]=4 84 B18R0.221 CCCCCCCCCCCCCCCCNC=O TS73914 [1,0,0,0,0,0|1,0,2]=4 85 B20R0.90 CCCCCCC(CCCCCCCCCCC(=O)N)O TS74546 [0,1,0,0,0,0|1,0,2]=4 86 B20R0.90 CCCCCCC(CCCCCCCCCCC(=O)O)O TS74646 [0,1,0,0,0,0|0,0,2]=3 87 B20R0.90 CCCCCCC(CCCCCCCCCCC(=O)O)O TS94285 [0,1,0,0,0,0|0,0,2]=3 88 B20R0.90 CCCCCC[C@H](CC=CCCCCCCCC(=O)O)O TS56063 [0,1,0,0,0,0|0,0,0]=1 89 B20R0.90 CCCCCC[C@H](CC=CCCCCCCCC(=O)O)O TS56064 [0,1,0,0,0,0|0,0,0]=1 90 B20R0.90 CCCCCC[C@H](CC=CCCCCCCCC(=O)[O-])O TS77233 [0,1,0,0,0,0|0,0,1]=2 91 B20R0.3034 CCCCCC=CCC=CCCCCCCCC(=O)OC TS58501 [0,1,0,0,0,0|0,0,2]=3 92 B20R0.3034 CCCCCC=CCC=CCCCCCCCC(=O)OC TS58502 [0,1,0,0,0,0|0,0,2]=3 93 B20R0.3034 CCCCCCCCC=CCCCCCCCC(=O)OC TS58681 [0,1,0,0,0,0|0,0,0]=1 94 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)CC TS58690 [0,1,0,0,0,0|1,0,2]=4 95 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)NN TS56079 [0,1,0,0,0,0|1,0,2]=4 96 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)OC TS56072 [0,1,0,0,0,0|0,0,2]=3 97 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)OC TS93098 [0,1,0,0,0,0|0,0,2]=3 98 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)OO TS78715 [0,1,0,0,0,0|0,0,2]=3 99 B20R0.3034 COC(=O)CCCCCCCCCCCCCCCCBr TS66534 [0,1,0,0,0,0|1,0,2]=4 100 B20R0.3037 CCCCCCCCCCCCCCCCC(C(=O)O)Br TS66533 [0,1,0,0,0,0|0,0,2]=3 101 B20R0.3037 CCCCCCCCCCCCCCCCC(C(=O)O)O TS74647 [0,1,0,0,0,0|0,0,2]=3 102 B20R0.17440 CCCCCC=CC=CC(=O)CCCCCCCC(=O)O TS35732 [0,1,0,0,0,0|0,0,3]=4 103 B20R0.26099 C(CCCCCCCC(=O)O)CCCCCCC(CCl)Cl TS78432 [0,1,0,0,0,0|1,0,2]=4 104 B20R0.26099 CCC(C)CCCCCCCCCCCCCCC(=O)O TS56068 [0,1,0,0,0,0|0,0,2]=3 105 B20R0.31940 CCCCCCCCC=CCCCCCCCCC(=O)O TS65204 [0,1,0,0,0,0|0,0,0]=1 106 B20R0.31940 CCCCCCCCC=CCCCCCCCCN(C)C TS35830 [0,1,0,0,0,0|3,0,0]=4 107 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)Cl TS61320 [0,1,0,0,0,0|1,0,2]=4 108 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)O TS56070 [0,1,0,0,0,0|0,0,2]=3 109 B20R0.31940 CCCCCCCCCCCCCCCCCOC(=O)C TS56077 [0,1,0,0,0,0|1,0,2]=4 110 B20R0.32990 CCCCCC(C=CC=CCCCCCCCC(=O)O)O TS35923 [0,1,0,0,0,0|0,0,2]=3 111 B20R0.32990 CCCCC[C@@H](C=CC=CCCCCCCCC(=O)O)O TS35920 [0,1,0,0,0,0|0,0,2]=3 112 B20R0.35227 CC(C)CCCCCCCCCCCCCCCC(=O)O TS56069 [0,1,0,0,0,0|0,0,2]=3 113 B17R0.43 C(CCCCCCCBr)CCCCCCC(=O)O TS77281 [2,0,0,0,0,0|1,0,0]=3 114 B17R0.43 C(CCCCCCCO)CCCCCCC(=O)O TS68180 [2,0,0,0,0,0|1,0,0]=3 115 B17R0.43 CCCCCCC=CCCCCCCCC(=O)Cl TS33451 [2,0,0,0,0,0|1,0,0]=3 116 B17R0.43 CCCCCCC=CCCCCCCCC(=O)O TS67643 [2,0,0,0,0,0|0,0,0]=2 117 B17R0.43 CCCCCCCCC=CCCCCOC(=O)C TS67646 [2,0,0,0,0,0|2,0,0]=4 118 B17R0.43 CCCCCCCCCCCCCC=CC(=O)O TS67634 [2,0,0,0,0,0|0,0,2]=4 119 B17R0.43 CCCCCCCCCCCCCCCC(=O)Cl TS33653 [2,0,0,0,0,0|1,0,0]=3 120 B17R0.43 CCCCCCCCCCCCCCCC(=O)N TS28822 [2,0,0,0,0,0|1,0,0]=3 121 B17R0.43 CCCCCCCCCCCCCCCC(=O)O TS28971 [2,0,0,0,0,0|0,0,0]=2 122 B17R0.43 CCCCCCCCCCCCCCCC(=O)O TS29099 [2,0,0,0,0,0|0,0,0]=2 123 B17R0.43 CCCCCCCCCCCCCCCC(=O)[O-] TS29823 [2,0,0,0,0,0|0,0,1]=3 124 B17R0.43 CCCCCCCCCCCCCCCC(=O)[O-] TS54183 [2,0,0,0,0,0|0,0,1]=3 125 B17R0.43 CCCCCCCCCCCCCCCC(=O)[O-] TS58506 [2,0,0,0,0,0|0,0,1]=3 126 B17R0.43 CCCCCCCCCCCCCCCC(=O)[O-] TS75420 [2,0,0,0,0,0|0,0,1]=3 127 B17R0.43 CCCCCCCCCCCCCCCC(=O)[O-] TS83940 [2,0,0,0,0,0|0,0,1]=3 128 B17R0.43 CCCCCCCCCCCCCCCC(=S)O TS57976 [2,0,0,0,0,0|0,1,0]=3 129 B17R0.43 CCCCCCCCCCCCCCOC(=O)Cl TS31186 [2,0,0,0,0,0|2,0,0]=4 130 B17R0.117 CCCCCCCCC=CCCCCCCCC TS63185 [2,0,0,0,0,0|0,0,1]=3 131 B17R0.117 CCCCCCCCCCCCCCCCC=C TS28386 [2,0,0,0,0,0|1,0,1]=4 132 B17R0.117 CCCCCCCCCCCCCCCCCO TS67917 [2,0,0,0,0,0|0,0,2]=4 133 B19R0.148 CCCCCCC=CCCCCCCCCC(=O)OC TS54557 [1,1,0,0,0,0|0,0,2]=4 134 B19R0.148 CCCCCCCCCCCCCCCCC(=O)OC TS54778 [1,1,0,0,0,0|0,0,1]=3 135 B19R0.148 COC(=O)CCCCCCCCCCCCCCCBr TS78974 [1,1,0,0,0,0|1,0,1]=4 136 B19R0.443 CC(C)CCCCCCCCCCCCCCC(=O)O TS54776 [1,1,0,0,0,0|0,0,1]=3 137 B19R0.3102 CCCCCCCCCCCCCCCCP(=O)(O)O TS60603 [1,1,0,0,0,0|1,0,1]=4 138 B19R0.21384 CCC(C)CCCCCCCCCCCCCC(=O)O TS34781 [1,1,0,0,0,0|0,0,1]=3 139 B19R0.18065 CCCCCC[C@H](CC=CCCCCCCCCO)O TS54775 [1,1,0,0,0,0|0,0,1]=3 140 B21R0.9111 CCCCCCCCC(C(CCCCCCCC(=O)O)Br)Br TS82202 [0,2,0,0,0,0|0,0,2]=4 141 B21R0.21192 CCCCCC[C@H](CC=CCCCCCCCC(=O)OC)O TS76567 [0,2,0,0,0,0|0,0,0]=2 142 B21R0.2907 CCCCCC=CCC=CCCCCCCCC(=O)OCC TS76286 [0,2,0,0,0,0|0,0,2]=4 143 B21R0.2907 CCCCCC=CCC=CCCCCCCCC(=O)OCC TS76287 [0,2,0,0,0,0|0,0,2]=4 144 B21R0.2907 CCCCCCCCC=CCCCCCCCC(=O)OC=C TS76281 [0,2,0,0,0,0|0,0,0]=2 145 B21R0.2907 CCCCCCCCC=CCCCCCCCC(=O)OCC TS60888 [0,2,0,0,0,0|0,0,0]=2 146 B21R0.2907 CCCCCCCCC=CCCCCCCCC(=O)OCC TS60893 [0,2,0,0,0,0|0,0,0]=2 147 B21R0.2907 CCCCCCCCCCCCCCCCCC(=O)OC=C TS60892 [0,2,0,0,0,0|0,0,2]=4 148 B21R0.2907 CCCCCCCCCCCCCCCCCC(=O)OCC TS76576 [0,2,0,0,0,0|0,0,2]=4 149 B21R0.2973 CCCCCCCCCCCCCCCCC(C(=O)OC)O TS61175 [0,2,0,0,0,0|0,0,2]=4 150 B21R0.24664 CCC(C)CCCCCCCCCCCCCCC(=O)OC TS76573 [0,2,0,0,0,0|0,0,2]=4 151 B21R0.30140 CC(C)CCCCCCCCCCCCCCCC(=O)OC TS76580 [0,2,0,0,0,0|0,0,2]=4 152 B21R0.36766 CCCCCCCCC=CCCCCCCCCC(=O)OC TS60894 [0,2,0,0,0,0|0,0,0]=2 153 B21R0.36766 CCCCCCCCCCCCCCCCCCC(=O)OC TS76578 [0,2,0,0,0,0|0,0,2]=4 154 B21R0.37123 CCCCCCCCCCCCCCCCC(C(=O)O)(Cl)Cl TS66062 [0,2,0,0,0,0|0,0,2]=4 155 B21R0.81 C(CCCCCCCCCBr)CCCCCCCCC(=O)O TS67087 [0,2,0,0,0,0|0,0,2]=4 156 B21R0.81 CCCCCC=CCC=CCC=CCCCCCCC(=O)O TS76138 [0,2,0,0,0,0|0,0,2]=4 157 B21R0.81 CCCCCCC=CCCCCCCCCCCCC(=O)O TS60897 [0,2,0,0,0,0|0,0,2]=4 158 B21R0.81 CCCCCCCCC#CCC#CCCCCCCC(=O)O TS60443 [0,2,0,0,0,0|0,0,2]=4 159 B21R0.81 CCCCCCCCC=CCC=CCC=CCCCC(=O)O TS76139 [0,2,0,0,0,0|0,0,2]=4 160 B21R0.81 CCCCCCCCC=CCCCCCCCCCC(=O)O TS60898 [0,2,0,0,0,0|0,0,0]=2 161 B21R0.81 CCCCCCCCC=CCCCCCCCCCC(=O)O TS60899 [0,2,0,0,0,0|0,0,0]=2 162 B21R0.81 CCCCCCCCC=CCCCCCCCCOC(=O)C TS60895 [0,2,0,0,0,0|1,0,0]=3 163 B21R0.81 CCCCCCCCCCCCCCCCCCCC(=O)O TS85298 [0,2,0,0,0,0|0,0,2]=4 164 B21R0.9014 CC(C)CCCCCCCCCCCCCCCCC(=O)O TS76579 [0,2,0,0,0,0|0,0,2]=4 165 B21R0.36906 CCCCC[C@@H](C=CC=CCCCCCCCC(=O)O)OO TS61018 [0,2,0,0,0,0|0,0,2]=4 166 B21R1.17805 CCCCCCCCC1=C(C1)CCCCCCCC(=O)O TS58503 [0,1,0,1,0,0|0,0,0]=2 167 B21R1.17805 CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCC(=O)O TS58679 [0,1,0,1,0,0|0,0,2]=4 168 B21R1.17805 CCCCCCCC[C@@H]1[C@H](O1)CCCCCCCC(=O)O TS56061 [0,1,0,1,0,0|0,0,2]=4