0 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] D92227 [0,0,0,0,0,0|0,0,1]=1 1 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] D92253 [0,0,0,0,0,0|0,0,1]=1 2 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] O11711 [0,0,0,0,0,0|0,0,1]=1 3 B19R0.149 CCCCCCCCCCCCCCCCNC(C)=O D83827 [0,0,0,0,0,0|2,0,0]=2 4 B19R0.149 CCCCCCCCCCCCCCCCOC(=O)Cl D89347 [0,0,0,0,0,0|2,0,0]=2 5 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)Cl F20352 [0,0,0,0,0,0|1,0,2]=3 6 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O AT13415 [0,0,0,0,0,0|0,0,2]=2 7 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)[O-] A11459 [0,0,0,0,0,0|0,0,3]=3 8 B19R0.149 CCCCC\C=C/C\C=C/CCCCCCCC(=O)O 12474 [0,0,0,0,0,0|0,0,4]=4 9 B18R0.176 CCCCCCCCCCCCCCCCC(=O)O H10748 [1,0,0,0,0,0|0,0,0]=1 10 B18R0.176 CCCCCCCCCCCCCCSCC(=O)O D92744 [1,0,0,0,0,0|1,0,0]=2 11 B18R0.176 O=C(O)CCCCCCCCCCCCCCCBr 73942 [1,0,0,0,0,0|1,0,0]=2 12 B18R0.221 CCCCCCCCCCCCCCCCCC=O H11152 [1,0,0,0,0,0|0,0,0]=1 13 B18R0.221 CCCCCCCCCCCCCCCCCCC D91667 [1,0,0,0,0,0|1,0,1]=3 14 B18R0.221 CCCCCCCCCCCCCCCCCCCl A10751 [1,0,0,0,0,0|1,0,1]=3 15 B18R0.221 CCCCCCCCCCCCCCCCCCI D91071 [1,0,0,0,0,0|1,0,1]=3 16 B18R0.221 CCCCCCCCCCCCCCCCCCN D70506 [1,0,0,0,0,0|1,0,1]=3 17 B18R0.221 CCCCCCCCCCCCCCCCCCS D70540 [1,0,0,0,0,0|0,1,1]=3 18 B20R0.90 CCCCCC[C@H](O)CCCCCCCCCCC(=O)[O-] D95648 [0,1,0,0,0,0|0,0,1]=2 19 B20R0.3034 CCCCCCCCCCC\C=C\CCCCC(=O)OC T72212 [0,1,0,0,0,0|0,0,2]=3 20 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)O H10838 [0,1,0,0,0,0|0,0,0]=1 21 B20R0.31940 CCCCCCCCCCCCCCCCCCN(C)C D81994 [0,1,0,0,0,0|3,0,0]=4 22 B20R0.31940 CCCCCCCCCCCCCCCCCOC(C)=O D88413 [0,1,0,0,0,0|1,0,0]=2 23 B20R0.31940 O=C(O)CCCCCCCCCCCCCCCCCO D83465 [0,1,0,0,0,0|0,0,0]=1 24 B20R0.32509 CCCCCCCCCCCCCCCCO[P@](=O)([O-])O O12051 [0,1,0,0,0,0|2,0,0]=3 25 B17R0.43 CCCCCCCCCCCCCCCC(=O)O AC9381 [2,0,0,0,0,0|0,0,0]=2 26 B17R0.43 CCCCCCCCCCCCCCCC(=O)O D93465 [2,0,0,0,0,0|0,0,0]=2 27 B17R0.43 CCCCCCCCCCCCCCCC(=O)[O-] D91887 [2,0,0,0,0,0|0,0,1]=3 28 B17R0.43 CCCCCCCCCCCCCCCC(N)=O A11794 [2,0,0,0,0,0|1,0,0]=3 29 B17R0.43 CCCCCCCCCCCCCCC[13C](=O)O D78975 [2,0,0,0,0,0|0,0,0]=2 30 B17R0.43 CCCCCCCCCCCCCCOC(C)=O 25251 [2,0,0,0,0,0|2,0,0]=4 31 B17R0.43 CCCCCC\C=C/CCCCCCCC(=O)O D82037 [2,0,0,0,0,0|0,0,2]=4 32 B17R0.43 O=C(O)CCCCCCCCCCCCCCO D90928 [2,0,0,0,0,0|1,0,0]=3 33 B17R0.117 C#CCCCCCCCCCCCCCCCC D91808 [2,0,0,0,0,0|0,0,2]=4 34 B17R0.117 CCCCCCCCCCCCCCCCC=O H10978 [2,0,0,0,0,0|0,0,0]=2 35 B17R0.117 CCCCCCCCCCCCCCCCCBr D88717 [2,0,0,0,0,0|1,0,0]=3 36 B17R0.117 CCCCCCCCCCCCCCCCCO O11822 [2,0,0,0,0,0|0,0,0]=2 37 B17R0.117 OCCCCCCCCCCCCCCCCO T72930 [2,0,0,0,0,0|1,0,0]=3 38 B19R0.148 CCCCCCCCCCCCCCCCC(=O)OC H10839 [1,1,0,0,0,0|0,0,0]=2 39 B19R0.443 O=C(O)CCCCCCCCCCCCCCC(=O)O 23177 [1,1,0,0,0,0|1,0,1]=4 40 B19R0.36 C=CCCCCCCCCCCCCCCCCCC D90564 [1,1,0,0,0,0|1,0,0]=3 41 B19R0.36 CCCCCCCCCCCCCCCCCCC#N D91712 [1,1,0,0,0,0|1,0,1]=4 42 B19R0.36 CCCCCCCCCCCCCCCCCCCN T70261 [1,1,0,0,0,0|1,0,1]=4 43 B19R0.36 CCCCCCCCCCCCCCCCCCCO H10890 [1,1,0,0,0,0|0,0,1]=3 44 B21R0.2907 C=COC(=O)CCCCCCCCCCCCCCCCC D95414 [0,2,0,0,0,0|0,0,0]=2 45 B21R0.2907 CCCCCCCCCCCCCCCCCC(=O)OCC D92247 [0,2,0,0,0,0|0,0,0]=2 46 B21R0.36766 CCCCCCCCCCCCCCCCCCC(=O)OC H10860 [0,2,0,0,0,0|0,0,0]=2 47 B21R0.81 CCCCCCCCCCCCCCCCCCCC(=O)O O11825 [0,2,0,0,0,0|0,0,0]=2 48 B21R0.81 CCCCCCCCCCCCCCCCCCOC(C)=O D88305 [0,2,0,0,0,0|1,0,0]=3 49 B21R0.9014 O=C(O)CCCCCCCCCCCCCCCCC(=O)O 23520 [0,2,0,0,0,0|0,0,1]=3 50 B21R0.36399 CCCCCCCCCCCCCCCCCCP(=O)(O)O A10985 [0,2,0,0,0,0|1,0,0]=3