0 B17R0.43 CCCCCCCCCCCCCCCC(=O)O AC9381 [0,0,0,0,0,0|0,0,0]=0 1 B17R0.43 CCCCCCCCCCCCCCCC(=O)O D93465 [0,0,0,0,0,0|0,0,0]=0 2 B17R0.43 CCCCCCCCCCCCCCCC(=O)[O-] D91887 [0,0,0,0,0,0|0,0,1]=1 3 B17R0.43 CCCCCCCCCCCCCCCC(N)=O A11794 [0,0,0,0,0,0|1,0,0]=1 4 B17R0.43 CCCCCCCCCCCCCCC[13C](=O)O D78975 [0,0,0,0,0,0|0,0,0]=0 5 B17R0.43 CCCCCCCCCCCCCCOC(C)=O 25251 [0,0,0,0,0,0|2,0,0]=2 6 B17R0.43 CCCCCC\C=C/CCCCCCCC(=O)O D82037 [0,0,0,0,0,0|0,0,2]=2 7 B17R0.43 O=C(O)CCCCCCCCCCCCCCO D90928 [0,0,0,0,0,0|1,0,0]=1 8 B16R0.274 CCCCCCCCCCCCCCC(=O)O H10804 [1,0,0,0,0,0|0,0,0]=1 9 B16R0.274 CCCCCCCCCCCCCOC(C)=O D88438 [1,0,0,0,0,0|2,0,0]=3 10 B16R0.274 O=C(O)CCCCCCCCCCCCCS D70092 [1,0,0,0,0,0|1,0,0]=2 11 B16R0.303 CCCCCCCCCCCCCCCCBr D70993 [1,0,0,0,0,0|1,0,1]=3 12 B16R0.303 CCCCCCCCCCCCCCCCC D97702 [1,0,0,0,0,0|1,0,1]=3 13 B16R0.303 CCCCCCCCCCCCCCCCI D91141 [1,0,0,0,0,0|1,0,1]=3 14 B16R0.303 CCCCCCCCCCCCNCCCN A51092 [1,0,0,0,0,0|2,0,1]=4 15 B16R0.303 CCCCCCCCNCCCCCCCC W18291 [1,0,0,0,0,0|2,0,1]=4 16 B16R0.303 CCCCCCCCSCCCCCCCC D91800 [1,0,0,0,0,0|2,0,1]=4 17 B16R0.303 CCCCCCCC[SnH4+2]CCCCCCCC D70241 [1,0,0,0,0,0|2,0,1]=4 18 B18R0.171 C=CC(=O)OCCCCCCCCCCCCCC D92591 [0,1,0,0,0,0|2,0,0]=3 19 B18R0.171 CCCCCCCCCCCCCCCC(=O)NN D91886 [0,1,0,0,0,0|1,0,0]=2 20 B18R0.171 CCCCCCCCCCCCCCCC(=O)OC D70331 [0,1,0,0,0,0|0,0,0]=1 21 B18R0.171 COC(=O)CCCCCCCCCCCCCCBr D86910 [0,1,0,0,0,0|1,0,0]=2 22 B18R0.174 CCCCCCCCCCCCCC[C@H](C)C(=O)O T72204 [0,1,0,0,0,0|0,0,0]=1 23 B18R0.174 CCCCCCCCCCCCCC[C@H](O)C(=O)O D84003 [0,1,0,0,0,0|0,0,0]=1 24 B18R0.176 CCCCCCCCCCCCCCCCC(=O)O H10748 [0,1,0,0,0,0|0,0,0]=1 25 B18R0.176 CCCCCCCCCCCCCCSCC(=O)O D92744 [0,1,0,0,0,0|0,0,0]=1 26 B18R0.176 O=C(O)CCCCCCCCCCCCCCCBr 73942 [0,1,0,0,0,0|0,0,0]=1 27 B18R0.974 O=C(O)CCCCCCCCCCCCCC(=O)O 22845 [0,1,0,0,0,0|1,0,1]=3 28 B15R0.70 BrCCCCCCCCCCCCCCBr H11742 [2,0,0,0,0,0|2,0,0]=4 29 B15R0.70 C#CCCCCCCCCCCCCCC D90869 [2,0,0,0,0,0|0,0,2]=4 30 B15R0.70 CCCCCCCCCCCCCCCBr D88716 [2,0,0,0,0,0|1,0,0]=3 31 B15R0.70 CCCCCCCCCCCCCCCC D97389 [2,0,0,0,0,0|0,0,1]=3 32 B15R0.70 CCCCCCCCCCCCCCCO H10901 [2,0,0,0,0,0|0,0,0]=2 33 B15R0.70 CCCCCCCCCCCCCCCS T72169 [2,0,0,0,0,0|0,1,0]=3 34 B15R0.70 OCCCCCCCCCCCCCCBr 67335 [2,0,0,0,0,0|1,0,0]=3 35 B15R0.70 OCCCCCCCCCCCCCCO 66505 [2,0,0,0,0,0|1,0,0]=3 36 B15R0.164 CCCCCCCCCCCCCC(=O)Cl D97669 [2,0,0,0,0,0|1,0,0]=3 37 B15R0.164 CCCCCCCCCCCCCC(=O)[O-] D95384 [2,0,0,0,0,0|0,0,1]=3 38 B15R0.164 CCCCCCCCCCCCCC(C)=O D92066 [2,0,0,0,0,0|1,0,0]=3 39 B15R0.164 CCCCCCCCCCCCOC(=O)Cl 35718 [2,0,0,0,0,0|2,0,0]=4 40 B17R0.192 CCCCCCCCCCCC(=O)NCC(=O)O F14783 [1,1,0,0,0,0|1,0,1]=4 41 B17R0.195 CCCCCCCCCCCCCCC(=O)OC H10934 [1,1,0,0,0,0|0,0,0]=2 42 B17R0.195 CCCCCCCCCCCCCC[C@H](O)CO D90985 [1,1,0,0,0,0|0,0,2]=4 43 B17R0.1713 CC(=O)CCCCCCCCCCCC[C@H](C)O 68614 [1,1,0,0,0,0|1,0,0]=3 44 B17R0.1713 O=C(O)CCCCCCCCCCCCC(=O)O 28440 [1,1,0,0,0,0|1,0,1]=4 45 B17R0.104 CCCCCCCCC(O)CCCCCCCC AB9411 [1,1,0,0,0,0|1,0,1]=4 46 B17R0.117 C#CCCCCCCCCCCCCCCCC D91808 [1,1,0,0,0,0|1,0,1]=4 47 B17R0.117 CCCCCCCCCCCCCCCCC=O H10978 [1,1,0,0,0,0|0,0,0]=2 48 B17R0.117 CCCCCCCCCCCCCCCCCBr D88717 [1,1,0,0,0,0|1,0,1]=4 49 B17R0.117 CCCCCCCCCCCCCCCCCO O11822 [1,1,0,0,0,0|0,0,1]=3 50 B17R0.117 OCCCCCCCCCCCCCCCCO T72930 [1,1,0,0,0,0|0,0,1]=3 51 B19R0.148 CCCCCCCCCCCCCCCCC(=O)OC H10839 [0,2,0,0,0,0|0,0,0]=2 52 B19R0.182 CCCCCCCCCCCCCCCC(=O)OCC 43079 [0,2,0,0,0,0|0,0,0]=2 53 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] D92227 [0,2,0,0,0,0|0,0,1]=3 54 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] D92253 [0,2,0,0,0,0|0,0,1]=3 55 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] O11711 [0,2,0,0,0,0|0,0,1]=3 56 B19R0.149 CCCCCCCCCCCCCCCCNC(C)=O D83827 [0,2,0,0,0,0|1,0,0]=3 57 B19R0.149 CCCCCCCCCCCCCCCCOC(=O)Cl D89347 [0,2,0,0,0,0|1,0,0]=3 58 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)Cl F20352 [0,2,0,0,0,0|1,0,0]=3 59 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O AT13415 [0,2,0,0,0,0|0,0,0]=2 60 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)[O-] A11459 [0,2,0,0,0,0|0,0,1]=3 61 B19R0.149 CCCCC\C=C/C\C=C/CCCCCCCC(=O)O 12474 [0,2,0,0,0,0|0,0,2]=4 62 B19R0.443 O=C(O)CCCCCCCCCCCCCCC(=O)O 23177 [0,2,0,0,0,0|0,0,1]=3 63 B17R1.11267 C[C@H]1CCCCCCCCCCCCC(=O)C1 69429 [1,0,0,1,0,0|1,0,0]=3 64 B17R1.11298 O=C1CCCCCCCCCCCCCCO1 F20373 [1,0,0,1,0,0|0,0,0]=2