0 B14R0.337 C#C[C@@H](O)CCCCCCCCCCC W12316 [0,0,0,0,0,0|1,0,3]=4 1 B14R0.337 CCCCCCCCCCCC(=O)NC D91599 [0,0,0,0,0,0|1,0,0]=1 2 B14R0.337 CCCCCCCCCCCC(=O)OC D77652 [0,0,0,0,0,0|0,0,0]=0 3 B14R0.337 COC(=O)CCCCCCCCCCBr F20921 [0,0,0,0,0,0|1,0,0]=1 4 B13R0.54 CCCCCCCCCCCC(=O)[O-] D91228 [1,0,0,0,0,0|0,0,1]=2 5 B13R0.54 CCCCCCCCCCCC(=O)[O-] D92823 [1,0,0,0,0,0|0,0,1]=2 6 B13R0.54 CCCCCCCCCCCC(C)=O D78019 [1,0,0,0,0,0|0,0,0]=1 7 B13R0.54 CCCCCCCCCCCC(N)=O D91239 [1,0,0,0,0,0|1,0,0]=2 8 B13R0.54 CCCCCCCCCCC[C@H](C)O D92373 [1,0,0,0,0,0|0,0,2]=3 9 B13R0.54 CCCCCCCCCCOC(=O)Cl D89397 [1,0,0,0,0,0|2,0,0]=3 10 B13R0.54 CCCCCCCCCCOC(C)=O D88427 [1,0,0,0,0,0|1,0,0]=2 11 B13R0.54 NCCCCCCCCCCC(=O)O F14580 [1,0,0,0,0,0|1,0,0]=2 12 B13R0.54 O=C(O)CCCCCCCCCCBr 75165 [1,0,0,0,0,0|1,0,0]=2 13 B13R0.54 O=C(O)CCCCCCCCCCS F11363 [1,0,0,0,0,0|1,0,0]=2 14 B13R0.147 CCCCCCCCCCC(=O)OC 78282 [1,0,0,0,0,0|0,0,0]=1 15 B13R0.336 CCCCCCCCCCCCC#N D92403 [1,0,0,0,0,0|2,0,1]=4 16 B13R0.336 CCCCCCCCCCCCCBr H10622 [1,0,0,0,0,0|2,0,1]=4 17 B13R0.336 CCCCCCCCCCCCCCl T71361 [1,0,0,0,0,0|2,0,1]=4 18 B13R0.336 CCCCCCCCCCCCCN D88319 [1,0,0,0,0,0|2,0,1]=4 19 B13R0.336 CCCCCCCCCCCCCO H10847 [1,0,0,0,0,0|2,0,1]=4 20 B13R0.336 CCCCCCCCCCCCSC D90223 [1,0,0,0,0,0|0,1,1]=3 21 B15R0.81 CCCCCCCCCCCCC(=O)OC H10828 [0,1,0,0,0,0|0,0,0]=1 22 B15R0.84 CCCCCCCCCCC[C@H](Cl)[Si](C)C D89413 [0,1,0,0,0,0|2,0,1]=4 23 B15R0.247 COC(=O)CCCCCCCCCC(=O)O A12480 [0,1,0,0,0,0|1,0,1]=3 24 B15R0.366 CCCCCCCCCCCC(=O)OCC D70267 [0,1,0,0,0,0|0,0,0]=1 25 B12R0.5 C=CCCCCCCCCCCBr A11303 [2,0,0,0,0,0|1,0,1]=4 26 B12R0.5 C=CCCCCCCCCCCC D92374 [2,0,0,0,0,0|0,0,1]=3 27 B12R0.5 CCCCCCCCCCCC#N D91248 [2,0,0,0,0,0|1,0,1]=4 28 B12R0.5 CCCCCCCCCCCC=O D77654 [2,0,0,0,0,0|0,0,0]=2 29 B12R0.5 CCCCCCCCCCCCI S12219 [2,0,0,0,0,0|1,0,1]=4 30 B12R0.5 CCCCCCCCCCCCN D89752 [2,0,0,0,0,0|1,0,1]=4 31 B12R0.5 CCCCCCNCCCCCC D77803 [2,0,0,0,0,0|1,0,1]=4 32 B12R0.5 CCCCCCSCCCCCC D90851 [2,0,0,0,0,0|1,0,1]=4 33 B12R0.5 OCCCCCCCCCCCBr A51044 [2,0,0,0,0,0|1,0,1]=4 34 B12R0.5 OCCCCCCCCCCCO 29000 [2,0,0,0,0,0|1,0,1]=4 35 B12R0.234 C#CCCCCCCCCC(=O)O AT18751 [2,0,0,0,0,0|0,0,2]=4 36 B12R0.234 C=CCCCCCCCCC(=O)O P19683 [2,0,0,0,0,0|0,0,2]=4 37 B12R0.234 CCCCCCCCCCB(O)O I10259 [2,0,0,0,0,0|1,0,1]=4 38 B12R0.234 CCCCCCCCCCC(=O)Cl D92750 [2,0,0,0,0,0|1,0,0]=3 39 B12R0.234 CCCCCCCCCCC(=O)O P19940 [2,0,0,0,0,0|0,0,0]=2 40 B12R0.234 CCCCCCCCCCC(C)=O D89937 [2,0,0,0,0,0|0,0,0]=2 41 B12R0.234 CCCCCCCCCC[C@H](C)O D90139 [2,0,0,0,0,0|0,0,2]=4 42 B12R0.234 CCCCCCCCCOC(=O)Cl D88620 [2,0,0,0,0,0|2,0,0]=4 43 B12R0.234 CCCCCCCCOCC(=O)O D82573 [2,0,0,0,0,0|1,0,0]=3 44 B12R0.234 CCCCCCCC\C=C\C(=O)O 22839 [2,0,0,0,0,0|0,0,2]=4 45 B12R0.234 NCCCCCCCCCC(=O)O C72238 [2,0,0,0,0,0|1,0,0]=3 46 B12R0.234 O=C(O)CCCCCCCCCBr AC1279 [2,0,0,0,0,0|1,0,0]=3 47 B12R0.234 O=C(O)CCCCCCCCCO 36747 [2,0,0,0,0,0|1,0,0]=3 48 B12R0.248 C=CCCCCCCCC(=O)OC A11197 [2,0,0,0,0,0|0,0,2]=4 49 B12R0.248 COC(=O)CCCCCCCCO S10650 [2,0,0,0,0,0|1,0,0]=3 50 B14R0.68 O=C(O)CCCCCCCCCC(=O)O 35146 [1,1,0,0,0,0|1,0,1]=4 51 B14R0.88 CCCCCCCCCCCP(=O)(O)O T72552 [1,1,0,0,0,0|1,0,0]=3 52 B14R0.88 CCCCCCCCCCCS(=O)(=O)[O-] F17202 [1,1,0,0,0,0|1,0,1]=4 53 B14R0.305 COC(=O)CCCCCCCCC(=O)O AC8362 [1,1,0,0,0,0|1,0,1]=4 54 B14R0.340 CCCCCCCCCC[C@H](N)C(=O)O C74815 [1,1,0,0,0,0|0,0,0]=2 55 B14R0.394 CCCCCCCCCCCCB(O)O H11393 [1,1,0,0,0,0|1,0,1]=4 56 B14R0.394 CCCCCCCCCCCCC(=O)O H10745 [1,1,0,0,0,0|0,0,0]=2 57 B14R0.394 CCCCCCCCCCCC[S@](C)=O D70250 [1,1,0,0,0,0|1,0,0]=3 58 B14R0.394 O=C(O)CCCCCCCCCCCBr F13219 [1,1,0,0,0,0|0,0,0]=2 59 B14R0.394 O=C(O)CCCCCCCCCCCO O10368 [1,1,0,0,0,0|0,0,0]=2 60 B14R0.393 CCCCCCCCCCC(=O)OCC 78222 [1,1,0,0,0,0|0,0,0]=2 61 B14R0.393 CCOC(=O)CCCCCCCCCBr T71050 [1,1,0,0,0,0|1,0,0]=3 62 B14R0.392 CCCCCCCCCCCCCCBr D70994 [1,1,0,0,0,0|1,0,1]=4 63 B14R0.392 CCCCCCCCCCCCCCC D97801 [1,1,0,0,0,0|1,0,1]=4 64 B14R0.392 CCCCCCCCCCCCCCCl F19566 [1,1,0,0,0,0|1,0,1]=4 65 B14R0.392 CCCCCCCCCCCCCCN F20969 [1,1,0,0,0,0|1,0,1]=4 66 B14R0.392 CCCCCCCCCCCCCCO D77653 [1,1,0,0,0,0|1,0,1]=4 67 B14R0.392 CCCCCCCCCCCCCCS D92299 [1,1,0,0,0,0|1,0,1]=4 68 B14R0.392 CCCCCCCCCCCCOC=O D93435 [1,1,0,0,0,0|0,0,2]=4 69 B14R0.392 CCCCCCCCCCCOCCO D80540 [1,1,0,0,0,0|2,0,0]=4 70 B14R0.392 CCCCCCCNCCCCCCC F17086 [1,1,0,0,0,0|1,0,1]=4 71 B16R0.61 CCOC(=O)CCCCCCCCCCCBr C10421 [0,2,0,0,0,0|0,0,0]=2 72 B16R0.164 COC(=O)CCCCCCCCCC(=O)OC D97181 [0,2,0,0,0,0|0,0,1]=3 73 B16R0.165 COC(=O)CCCCCCCCCCC(=O)O 59464 [0,2,0,0,0,0|0,0,1]=3 74 B16R0.221 C=CC(=O)NCCCCCCCCCCCC D90172 [0,2,0,0,0,0|1,0,1]=4 75 B16R0.221 C=CC(=O)OCCCCCCCCCCCC F20309 [0,2,0,0,0,0|1,0,1]=4 76 B16R0.221 CCCCCCCCCCCCCC(=O)CC D90903 [0,2,0,0,0,0|1,0,0]=3 77 B16R0.221 CCCCCCCCCCCCCC(=O)OC H10750 [0,2,0,0,0,0|0,0,0]=2 78 B16R0.97 CCOC(=O)CCCCCCCC(=O)OCC A10834 [0,2,0,0,0,0|1,0,1]=4 79 B16R0.302 CCCCCCCCCCCC(=O)OC(C)C 35765 [0,2,0,0,0,0|0,0,0]=2 80 B16R0.661 CCCCCCCCCCCC(=O)NCCO 35770 [0,2,0,0,0,0|1,0,0]=3 81 B16R0.661 CCCCCCCCCCCC(=O)OCCC 35867 [0,2,0,0,0,0|0,0,0]=2 82 B16R0.661 CCCCCCCCCCCC(=O)OCCCl F17127 [0,2,0,0,0,0|0,0,0]=2 83 B14R1.26 CCCCCCC[C@H]1CCCC(=O)O1 D70226 [1,0,0,1,0,0|0,0,0]=2 84 B14R1.122 CCCCCCCC[C@H]1CCC(=O)O1 D89886 [1,0,0,1,0,0|0,0,0]=2 85 B14R1.14 CCCCCCCC1CCC(=O)CC1 D83611 [1,0,0,1,0,0|1,0,0]=3 86 B16R1.8816 O=C1CCCCCCCCCCCCCC1 D78409 [0,1,0,1,0,0|1,0,0]=3 87 B16R1.26934 CCCCCC1C(=O)CCC1CC(=O)OC FD7202 [0,1,0,1,0,0|0,0,1]=3 88 B16R1.27 CCCCCCCCC[C@H]1CCCC(=O)O1 D92454 [0,1,0,1,0,0|2,0,0]=4