0 B12R0.5 BrCCCCCCCCCCCBr D83367 [0,0,0,0,0,0|2,0,1]=3 1 B12R0.5 C=CCCCCCCCCCCBr A11303 [0,0,0,0,0,0|2,0,0]=2 2 B12R0.5 C=CCCCCCCCCCCC D92374 [0,0,0,0,0,0|1,0,0]=1 3 B12R0.5 CCCCCCCCCCCC#N D91248 [0,0,0,0,0,0|1,0,1]=2 4 B12R0.5 CCCCCCCCCCCC=O D77654 [0,0,0,0,0,0|0,0,0]=0 5 B12R0.5 CCCCCCCCCCCCI S12219 [0,0,0,0,0,0|1,0,1]=2 6 B12R0.5 CCCCCCCCCCCCN D89752 [0,0,0,0,0,0|1,0,1]=2 7 B12R0.5 CCCCCCNCCCCCC D77803 [0,0,0,0,0,0|2,0,1]=3 8 B12R0.5 CCCCCCSCCCCCC D90851 [0,0,0,0,0,0|2,0,1]=3 9 B12R0.5 N#CCCCCCCCCCC#N D92767 [0,0,0,0,0,0|2,0,2]=4 10 B12R0.5 NCCCCCCCCCCCN H11741 [0,0,0,0,0,0|2,0,1]=3 11 B12R0.5 OCCCCCCCCCCCBr A51044 [0,0,0,0,0,0|1,0,2]=3 12 B12R0.5 OCCCCCCCCCCCO 29000 [0,0,0,0,0,0|1,0,2]=3 13 B11R0.3 BrCCCCCCCCCCBr F11241 [1,0,0,0,0,0|2,0,0]=3 14 B11R0.3 C#CCCCCCCCCCC F10501 [1,0,0,0,0,0|0,0,2]=3 15 B11R0.3 C#CCCCCCCCCCO AT18750 [1,0,0,0,0,0|0,0,3]=4 16 B11R0.3 C=CCCCCCCCCCBr H10581 [1,0,0,0,0,0|1,0,1]=3 17 B11R0.3 C=CCCCCCCCCCC D70997 [1,0,0,0,0,0|0,0,1]=2 18 B11R0.3 C=CCCCCCCCCCO 74208 [1,0,0,0,0,0|1,0,1]=3 19 B11R0.3 CCCCCCCCCCC=O H10685 [1,0,0,0,0,0|0,0,0]=1 20 B11R0.3 CCCCCCCCCCCCl D89276 [1,0,0,0,0,0|1,0,0]=2 21 B11R0.3 CCCCCCCCCCCN D88318 [1,0,0,0,0,0|1,0,0]=2 22 B11R0.3 CCCCCCCCCCCO C14193 [1,0,0,0,0,0|0,0,1]=2 23 B11R0.3 CCCCCCCCNCCN 20292 [1,0,0,0,0,0|2,0,0]=3 24 B11R0.3 CCCCCCCC\C=C\C=O A11393 [1,0,0,0,0,0|0,0,2]=3 25 B11R0.3 CCCCOCCOCCCC F14779 [1,0,0,0,0,0|2,0,1]=4 26 B11R0.3 CCNCCCCCCNCC D89829 [1,0,0,0,0,0|2,0,1]=4 27 B11R0.3 ClCCCCCCCCCCCl D89619 [1,0,0,0,0,0|2,0,0]=3 28 B11R0.3 ICCCCCCCCCCI D83366 [1,0,0,0,0,0|2,0,0]=3 29 B11R0.3 NCCCCCCCCCCN D78157 [1,0,0,0,0,0|2,0,0]=3 30 B11R0.3 NCCCCCCCCCCO T70607 [1,0,0,0,0,0|1,0,1]=3 31 B11R0.3 OCCCCCCCCCCBr S12028 [1,0,0,0,0,0|1,0,1]=3 32 B11R0.3 OCCCCCCCCCCCl A10970 [1,0,0,0,0,0|1,0,1]=3 33 B11R0.3 OCCCCCCCCCCO D70495 [1,0,0,0,0,0|1,0,1]=3 34 B11R0.3 SCCCCCCCCCCS D89576 [1,0,0,0,0,0|1,1,0]=3 35 B13R0.54 CCCCCCCCCCCC(=O)[O-] D91228 [0,1,0,0,0,0|0,0,0]=1 36 B13R0.54 CCCCCCCCCCCC(=O)[O-] D92823 [0,1,0,0,0,0|0,0,0]=1 37 B13R0.54 CCCCCCCCCCCC(C)=O D78019 [0,1,0,0,0,0|0,0,0]=1 38 B13R0.54 CCCCCCCCCCCC(N)=O D91239 [0,1,0,0,0,0|0,0,0]=1 39 B13R0.54 CCCCCCCCCCC[C@H](C)O D92373 [0,1,0,0,0,0|0,0,2]=3 40 B13R0.54 CCCCCCCCCCOC(=O)Cl D89397 [0,1,0,0,0,0|1,0,0]=2 41 B13R0.54 CCCCCCCCCCOC(C)=O D88427 [0,1,0,0,0,0|1,0,0]=2 42 B13R0.54 NCCCCCCCCCCC(=O)O F14580 [0,1,0,0,0,0|1,0,0]=2 43 B13R0.54 O=C(O)CCCCCCCCCCBr 75165 [0,1,0,0,0,0|1,0,0]=2 44 B13R0.54 O=C(O)CCCCCCCCCCS F11363 [0,1,0,0,0,0|1,0,0]=2 45 B13R0.147 CCCCCCCCCCC(=O)OC 78282 [0,1,0,0,0,0|2,0,1]=4 46 B13R0.165 CCCCCCC(=O)CCCCCC O12155 [0,1,0,0,0,0|1,0,2]=4 47 B13R0.165 CCCCCCC(O)CCCCCC D93272 [0,1,0,0,0,0|1,0,1]=3 48 B13R0.336 BrCCCCCCCCCCCCBr F10847 [0,1,0,0,0,0|1,0,1]=3 49 B13R0.336 CCCCCCCCCCCCC#N D92403 [0,1,0,0,0,0|1,0,1]=3 50 B13R0.336 CCCCCCCCCCCCCBr H10622 [0,1,0,0,0,0|1,0,1]=3 51 B13R0.336 CCCCCCCCCCCCCCl T71361 [0,1,0,0,0,0|1,0,1]=3 52 B13R0.336 CCCCCCCCCCCCCN D88319 [0,1,0,0,0,0|1,0,1]=3 53 B13R0.336 CCCCCCCCCCCCCO H10847 [0,1,0,0,0,0|0,0,2]=3 54 B13R0.336 CCCCCCCCCCCCSC D90223 [0,1,0,0,0,0|0,1,1]=3 55 B13R0.336 NCCCCCCCCCCCCN F19630 [0,1,0,0,0,0|1,0,1]=3 56 B13R0.336 NCCCCCCCCCCCCO T71202 [0,1,0,0,0,0|0,0,2]=3 57 B13R0.336 OCCCCCCCCCCCCBr 66900 [0,1,0,0,0,0|0,0,2]=3 58 B13R0.336 OCCCCCCCCCCCCO 68427 [0,1,0,0,0,0|0,0,2]=3 59 B13R1.279 NC1CCCCCCCCCCC1 F16394 [0,0,0,1,0,0|1,0,1]=3 60 B13R1.279 O=C1CCCCCCCCCCC1 D97449 [0,0,0,1,0,0|0,0,0]=1 61 B13R1.279 OC1CCCCCCCCCCC1 A10314 [0,0,0,1,0,0|0,0,2]=3 62 B13R1.659 CCCCCCCCCC[C@H]1CO1 D89968 [0,0,0,1,0,0|0,0,2]=3 63 B10R0.71 BrCCCCCCCCCBr O10362 [2,0,0,0,0,0|2,0,0]=4 64 B10R0.71 C=CCCCCCCCCBr 29297 [2,0,0,0,0,0|1,0,1]=4 65 B10R0.71 CCCCCCCCCCI D95272 [2,0,0,0,0,0|1,0,0]=3 66 B10R0.71 CCCCCCCCCCN C93407 [2,0,0,0,0,0|1,0,0]=3 67 B10R0.71 CCCCCCCCCCS D94658 [2,0,0,0,0,0|0,1,0]=3 68 B10R0.71 CCCCCCCCN=C=O D94691 [2,0,0,0,0,0|1,0,1]=4 69 B10R0.71 CCCCCCCCNC=O D91867 [2,0,0,0,0,0|1,0,0]=3 70 B10R0.71 CCCCCCC\C=C\C=O A11384 [2,0,0,0,0,0|0,0,2]=4 71 B10R0.71 CCCCOCOCCCC D89913 [2,0,0,0,0,0|2,0,0]=4 72 B10R0.71 ClCCCCCCCCCCl 35145 [2,0,0,0,0,0|2,0,0]=4 73 B10R0.71 NCCCCCCCCCN F16023 [2,0,0,0,0,0|2,0,0]=4 74 B10R0.71 OCCCCCCCCCBr 54800 [2,0,0,0,0,0|1,0,1]=4 75 B10R0.71 OCCCCCCCCCCl D94653 [2,0,0,0,0,0|1,0,1]=4 76 B10R0.71 OCCCCCCCCCO F20315 [2,0,0,0,0,0|1,0,1]=4 77 B10R0.71 SCCCCCCCCCS D97848 [2,0,0,0,0,0|1,1,0]=4 78 B12R0.234 C#CCCCCCCCCC(=O)O AT18751 [1,1,0,0,0,0|0,0,2]=4 79 B12R0.234 C=CCCCCCCCCC(=O)O P19683 [1,1,0,0,0,0|0,0,2]=4 80 B12R0.234 CCCCCCCCCCB(O)O I10259 [1,1,0,0,0,0|1,0,1]=4 81 B12R0.234 CCCCCCCCCCC(=O)Cl D92750 [1,1,0,0,0,0|0,0,0]=2 82 B12R0.234 CCCCCCCCCCC(=O)O P19940 [1,1,0,0,0,0|0,0,0]=2 83 B12R0.234 CCCCCCCCCCC(C)=O D89937 [1,1,0,0,0,0|0,0,0]=2 84 B12R0.234 CCCCCCCCCC[C@H](C)O D90139 [1,1,0,0,0,0|0,0,1]=3 85 B12R0.234 CCCCCCCCCOC(=O)Cl D88620 [1,1,0,0,0,0|1,0,0]=3 86 B12R0.234 CCCCCCCCOCC(=O)O D82573 [1,1,0,0,0,0|1,0,0]=3 87 B12R0.234 CCCCCCCC\C=C\C(=O)O 22839 [1,1,0,0,0,0|0,0,2]=4 88 B12R0.234 NCCCCCCCCCC(=O)O C72238 [1,1,0,0,0,0|1,0,0]=3 89 B12R0.234 O=C(O)CCCCCCCCCBr AC1279 [1,1,0,0,0,0|1,0,0]=3 90 B12R0.234 O=C(O)CCCCCCCCCO 36747 [1,1,0,0,0,0|1,0,0]=3 91 B14R0.68 O=C(O)CCCCCCCCCC(=O)O 35146 [0,2,0,0,0,0|1,0,1]=4 92 B14R0.88 CCCCCCCCCCCP(=O)(O)O T72552 [0,2,0,0,0,0|1,0,0]=3 93 B14R0.88 CCCCCCCCCCCS(=O)(=O)[O-] F17202 [0,2,0,0,0,0|1,0,0]=3 94 B14R0.88 CCCCCCCCCCOS(=O)(=O)[O-] D78385 [0,2,0,0,0,0|2,0,0]=4 95 B14R0.305 COC(=O)CCCCCCCCC(=O)O AC8362 [0,2,0,0,0,0|1,0,1]=4 96 B14R0.337 C#C[C@@H](O)CCCCCCCCCCC W12316 [0,2,0,0,0,0|0,0,2]=4 97 B14R0.337 CCCCCCCCCCCC(=O)NC D91599 [0,2,0,0,0,0|0,0,0]=2 98 B14R0.337 CCCCCCCCCCCC(=O)OC D77652 [0,2,0,0,0,0|0,0,0]=2 99 B14R0.337 COC(=O)CCCCCCCCCCBr F20921 [0,2,0,0,0,0|1,0,0]=3 100 B14R0.340 CCCCCCCCCC[C@H](N)C(=O)O C74815 [0,2,0,0,0,0|0,0,0]=2 101 B14R0.394 CC(C)CCCCCCCCCCC=O F16552 [0,2,0,0,0,0|0,0,0]=2 102 B14R0.394 CCCCCCCCCCCCB(O)O H11393 [0,2,0,0,0,0|0,0,2]=4 103 B14R0.394 CCCCCCCCCCCCC(=O)O H10745 [0,2,0,0,0,0|0,0,0]=2 104 B14R0.394 CCCCCCCCCCCC[S@](C)=O D70250 [0,2,0,0,0,0|0,0,1]=3 105 B14R0.394 O=C(O)CCCCCCCCCCCBr F13219 [0,2,0,0,0,0|0,0,0]=2 106 B14R0.394 O=C(O)CCCCCCCCCCCO O10368 [0,2,0,0,0,0|0,0,0]=2 107 B14R0.392 C=CCCCCCCCCCCCCC D83561 [0,2,0,0,0,0|1,0,0]=3 108 B14R0.392 CCCCCCCCCCCCCC=O H10276 [0,2,0,0,0,0|0,0,0]=2 109 B14R0.392 CCCCCCCCCCCCCCBr D70994 [0,2,0,0,0,0|1,0,1]=4 110 B14R0.392 CCCCCCCCCCCCCCC D97801 [0,2,0,0,0,0|1,0,1]=4 111 B14R0.392 CCCCCCCCCCCCCCCl F19566 [0,2,0,0,0,0|1,0,1]=4 112 B14R0.392 CCCCCCCCCCCCCCN F20969 [0,2,0,0,0,0|1,0,1]=4 113 B14R0.392 CCCCCCCCCCCCCCO D77653 [0,2,0,0,0,0|0,0,2]=4 114 B14R0.392 CCCCCCCCCCCCCCS D92299 [0,2,0,0,0,0|0,1,1]=4 115 B14R0.392 CCCCCCCCCCCCOC=O D93435 [0,2,0,0,0,0|0,0,0]=2 116 B14R0.392 CCCCCCCCCCCOCCO D80540 [0,2,0,0,0,0|0,0,2]=4 117 B14R0.392 CCCCCCCNCCCCCCC F17086 [0,2,0,0,0,0|1,0,1]=4 118 B14R0.392 OCCCCCCCCCCCCCBr 67368 [0,2,0,0,0,0|0,0,2]=4 119 B14R0.392 OCCCCCCCCCCCCCO C10359 [0,2,0,0,0,0|0,0,2]=4 120 B12R1.18 NCCCN1CCCCCC1=O F14229 [1,0,0,1,0,0|2,0,0]=4 121 B12R1.37 CCCCCCCC1OCCO1 D95406 [1,0,0,1,0,0|1,0,1]=4 122 B12R1.372 CCCCCCN1CCCC1=O 68655 [1,0,0,1,0,0|1,0,0]=3 123 B12R1.550 C1=CCCCCCCCCCC1 D89251 [1,0,0,1,0,0|0,0,1]=3 124 B12R1.550 C1CCCCCCCCCCC1 D89269 [1,0,0,1,0,0|0,0,1]=3 125 B12R1.1414 NCCCCN1CCCCCC1 D80725 [1,0,0,1,0,0|2,0,0]=4 126 B14R1.26 CCCCCCC[C@H]1CCCC(=O)O1 D70226 [0,1,0,1,0,0|0,0,0]=2 127 B14R1.122 CCCCCCCC[C@H]1CCC(=O)O1 D89886 [0,1,0,1,0,0|0,0,0]=2 128 B14R2.24 O=C1CCCC[C@H]1C2CCCCC2 D83891 [0,0,0,2,0,0|0,0,0]=2 129 B14R2.24 OC1CCCCC1C2CCCCC2 D89257 [0,0,0,2,0,0|0,0,2]=4