0 B16R0.274 CCCCCCCCCCCCCCC(=O)O H10804 [0,0,0,0,0,0|0,0,0]=0 1 B16R0.274 CCCCCCCCCCCCCOC(C)=O D88438 [0,0,0,0,0,0|2,0,0]=2 2 B16R0.274 O=C(O)CCCCCCCCCCCCCS D70092 [0,0,0,0,0,0|1,0,0]=1 3 B15R0.70 BrCCCCCCCCCCCCCCBr H11742 [1,0,0,0,0,0|2,0,1]=4 4 B15R0.70 C#CCCCCCCCCCCCCCC D90869 [1,0,0,0,0,0|1,0,1]=3 5 B15R0.70 CCCCCCCCCCCCCCCBr D88716 [1,0,0,0,0,0|1,0,1]=3 6 B15R0.70 CCCCCCCCCCCCCCCC D97389 [1,0,0,0,0,0|1,0,1]=3 7 B15R0.70 CCCCCCCCCCCCCCCO H10901 [1,0,0,0,0,0|0,0,1]=2 8 B15R0.70 CCCCCCCCCCCCCCCS T72169 [1,0,0,0,0,0|0,1,1]=3 9 B15R0.70 OCCCCCCCCCCCCCCBr 67335 [1,0,0,0,0,0|1,0,1]=3 10 B15R0.70 OCCCCCCCCCCCCCCO 66505 [1,0,0,0,0,0|1,0,1]=3 11 B15R0.164 CCCCCCCCCCCCCC(=O)Cl D97669 [1,0,0,0,0,0|1,0,0]=2 12 B15R0.164 CCCCCCCCCCCCCC(=O)[O-] D95384 [1,0,0,0,0,0|0,0,1]=2 13 B15R0.164 CCCCCCCCCCCCCC(C)=O D92066 [1,0,0,0,0,0|1,0,0]=2 14 B15R0.164 CCCCCCCCCCCCOC(=O)Cl 35718 [1,0,0,0,0,0|2,0,0]=3 15 B17R0.43 CCCCCCCCCCCCCCCC(=O)O AC9381 [0,1,0,0,0,0|0,0,0]=1 16 B17R0.43 CCCCCCCCCCCCCCCC(=O)O D93465 [0,1,0,0,0,0|0,0,0]=1 17 B17R0.43 CCCCCCCCCCCCCCCC(=O)[O-] D91887 [0,1,0,0,0,0|0,0,1]=2 18 B17R0.43 CCCCCCCCCCCCCCCC(N)=O A11794 [0,1,0,0,0,0|1,0,0]=2 19 B17R0.43 CCCCCCCCCCCCCCC[13C](=O)O D78975 [0,1,0,0,0,0|0,0,0]=1 20 B17R0.43 CCCCCCCCCCCCCCOC(C)=O 25251 [0,1,0,0,0,0|1,0,0]=2 21 B17R0.43 CCCCCC\C=C/CCCCCCCC(=O)O D82037 [0,1,0,0,0,0|0,0,1]=2 22 B17R0.43 O=C(O)CCCCCCCCCCCCCCO D90928 [0,1,0,0,0,0|0,0,0]=1 23 B17R0.192 CCCCCCCCCCCC(=O)NCC(=O)O F14783 [0,1,0,0,0,0|1,0,1]=3 24 B17R0.195 CCCCCCCCCCCCCCC(=O)OC H10934 [0,1,0,0,0,0|0,0,0]=1 25 B17R0.195 CCCCCCCCCCCCCC[C@H](O)CO D90985 [0,1,0,0,0,0|0,0,2]=3 26 B17R0.197 CCCCCCCCCCCCCC[N+](C)(C)C D92418 [0,1,0,0,0,0|3,0,0]=4 27 B17R0.197 CCCCCCCCCCCCCC[N+](C)(C)C F21408 [0,1,0,0,0,0|3,0,0]=4 28 B17R0.1713 CC(=O)CCCCCCCCCCCC[C@H](C)O 68614 [0,1,0,0,0,0|1,0,0]=2 29 B17R0.1713 O=C(O)CCCCCCCCCCCCC(=O)O 28440 [0,1,0,0,0,0|1,0,1]=3 30 B17R1.11267 C[C@H]1CCCCCCCCCCCCC(=O)C1 69429 [0,0,0,1,0,0|1,0,0]=2 31 B17R1.11298 O=C1CCCC=CCCCCCCCCCC1 D89318 [0,0,0,1,0,0|1,0,2]=4 32 B17R1.11298 O=C1CCCCCCCCCCCCCCO1 F20373 [0,0,0,1,0,0|0,0,0]=1 33 B14R0.392 C=CCCCCCCCCCCCCC D83561 [2,0,0,0,0,0|0,0,1]=3 34 B14R0.392 CCCCCCCCCCCCCC=O H10276 [2,0,0,0,0,0|0,0,0]=2 35 B14R0.392 CCCCCCCCCCCCCCBr D70994 [2,0,0,0,0,0|1,0,0]=3 36 B14R0.392 CCCCCCCCCCCCCCC D97801 [2,0,0,0,0,0|0,0,1]=3 37 B14R0.392 CCCCCCCCCCCCCCCl F19566 [2,0,0,0,0,0|1,0,0]=3 38 B14R0.392 CCCCCCCCCCCCCCN F20969 [2,0,0,0,0,0|1,0,0]=3 39 B14R0.392 CCCCCCCCCCCCCCO D77653 [2,0,0,0,0,0|0,0,0]=2 40 B14R0.392 CCCCCCCCCCCCCCS D92299 [2,0,0,0,0,0|0,1,0]=3 41 B14R0.392 CCCCCCCCCCCCOC=O D93435 [2,0,0,0,0,0|1,0,0]=3 42 B14R0.392 CCCCCCCCCCCOCCO D80540 [2,0,0,0,0,0|1,0,0]=3 43 B14R0.392 CCCCCCCNCCCCCCC F17086 [2,0,0,0,0,0|1,0,1]=4 44 B14R0.392 OCCCCCCCCCCCCCBr 67368 [2,0,0,0,0,0|1,0,0]=3 45 B14R0.392 OCCCCCCCCCCCCCO C10359 [2,0,0,0,0,0|1,0,0]=3 46 B14R0.394 CCCCCCCCCCCCB(O)O H11393 [2,0,0,0,0,0|1,0,1]=4 47 B14R0.394 CCCCCCCCCCCCC(=O)O H10745 [2,0,0,0,0,0|0,0,0]=2 48 B14R0.394 CCCCCCCCCCCC[S@](C)=O D70250 [2,0,0,0,0,0|2,0,0]=4 49 B14R0.394 O=C(O)CCCCCCCCCCCBr F13219 [2,0,0,0,0,0|1,0,0]=3 50 B14R0.394 O=C(O)CCCCCCCCCCCO O10368 [2,0,0,0,0,0|1,0,0]=3 51 B16R0.303 CCCCCCCCCCCCCCCCBr D70993 [1,1,0,0,0,0|1,0,1]=4 52 B16R0.303 CCCCCCCCCCCCCCCCC D97702 [1,1,0,0,0,0|1,0,1]=4 53 B16R0.303 CCCCCCCCCCCCCCCCI D91141 [1,1,0,0,0,0|1,0,1]=4 54 B16R0.303 CCCCCCCCCCCCNCCCN A51092 [1,1,0,0,0,0|1,0,1]=4 55 B16R0.303 CCCCCCCCNCCCCCCCC W18291 [1,1,0,0,0,0|1,0,1]=4 56 B16R0.303 CCCCCCCCSCCCCCCCC D91800 [1,1,0,0,0,0|1,0,1]=4 57 B16R0.303 CCCCCCCC[SnH4+2]CCCCCCCC D70241 [1,1,0,0,0,0|1,0,1]=4 58 B16R0.165 COC(=O)CCCCCCCCCCC(=O)O 59464 [1,1,0,0,0,0|1,0,1]=4 59 B16R0.1188 CCCCCCCCCCCCCS(=O)(=O)[O-] D91129 [1,1,0,0,0,0|1,0,1]=4 60 B16R0.1188 CCCCCCCCCCCCOS(=O)(=O)O D70166 [1,1,0,0,0,0|2,0,0]=4 61 B16R0.3288 O=C(O)CCCCCCCCCCCC(=O)O 29610 [1,1,0,0,0,0|1,0,1]=4 62 B18R0.171 C=CC(=O)OCCCCCCCCCCCCCC D92591 [0,2,0,0,0,0|1,0,0]=3 63 B18R0.171 CCCCCCCCCCCCCCCC(=O)NN D91886 [0,2,0,0,0,0|1,0,0]=3 64 B18R0.171 CCCCCCCCCCCCCCCC(=O)OC D70331 [0,2,0,0,0,0|0,0,0]=2 65 B18R0.171 COC(=O)CCCCCCCCCCCCCCBr D86910 [0,2,0,0,0,0|0,0,0]=2 66 B18R0.174 CCCCCCCCCCCCCC[C@H](C)C(=O)O T72204 [0,2,0,0,0,0|0,0,0]=2 67 B18R0.174 CCCCCCCCCCCCCC[C@H](O)C(=O)O D84003 [0,2,0,0,0,0|0,0,0]=2 68 B18R0.176 CCCCCCCCCCCCCCCCC(=O)O H10748 [0,2,0,0,0,0|0,0,0]=2 69 B18R0.176 CCCCCCCCCCCCCCSCC(=O)O D92744 [0,2,0,0,0,0|0,0,0]=2 70 B18R0.176 O=C(O)CCCCCCCCCCCCCCCBr 73942 [0,2,0,0,0,0|0,0,0]=2 71 B18R0.974 O=C(O)CCCCCCCCCCCCCC(=O)O 22845 [0,2,0,0,0,0|0,0,1]=3 72 B18R0.13761 CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-] S12109 [0,2,0,0,0,0|1,0,1]=4 73 B16R1.8816 O=C1CCCCCCCCCCCCCC1 D78409 [1,0,0,1,0,0|0,0,0]=2 74 B16R1.27 CCCCCCCCC[C@H]1CCCC(=O)O1 D92454 [1,0,0,1,0,0|0,0,0]=2