0 B14R1.122 CCCCCCCC[C@H]1CCC(=O)O1 D89886 [0,0,0,0,0,0|0,0,0]=0 1 B13R1.27 CCCCCCC[C@H]1CCC(=O)O1 D70490 [1,0,0,0,0,0|0,0,0]=1 2 B13R0.54 CCCCCCCCCCCC(=O)[O-] D91228 [0,0,1,0,0,0|0,0,1]=2 3 B13R0.54 CCCCCCCCCCCC(=O)[O-] D92823 [0,0,1,0,0,0|0,0,1]=2 4 B13R0.54 CCCCCCCCCCCC(C)=O D78019 [0,0,1,0,0,0|1,0,0]=2 5 B13R0.54 CCCCCCCCCCCC(N)=O D91239 [0,0,1,0,0,0|1,0,0]=2 6 B13R0.54 CCCCCCCCCCC[C@H](C)O D92373 [0,0,1,0,0,0|1,0,1]=3 7 B13R0.54 CCCCCCCCCCOC(=O)Cl D89397 [0,0,1,0,0,0|2,0,0]=3 8 B13R0.54 CCCCCCCCCCOC(C)=O D88427 [0,0,1,0,0,0|2,0,0]=3 9 B13R0.54 NCCCCCCCCCCC(=O)O F14580 [0,0,1,0,0,0|1,0,0]=2 10 B13R0.54 O=C(O)CCCCCCCCCCBr 75165 [0,0,1,0,0,0|1,0,0]=2 11 B13R0.54 O=C(O)CCCCCCCCCCS F11363 [0,0,1,0,0,0|1,0,0]=2 12 B13R0.147 CCCCCCCCCCC(=O)OC 78282 [0,0,1,0,0,0|2,0,0]=3 13 B12R0.5 C=CCCCCCCCCCCBr A11303 [1,0,1,0,0,0|2,0,0]=4 14 B12R0.5 C=CCCCCCCCCCCC D92374 [1,0,1,0,0,0|1,0,0]=3 15 B12R0.5 CCCCCCCCCCCC#N D91248 [1,0,1,0,0,0|1,0,1]=4 16 B12R0.5 CCCCCCCCCCCC=O D77654 [1,0,1,0,0,0|0,0,0]=2 17 B12R0.5 CCCCCCCCCCCCI S12219 [1,0,1,0,0,0|1,0,1]=4 18 B12R0.5 CCCCCCCCCCCCN D89752 [1,0,1,0,0,0|1,0,1]=4 19 B12R0.5 OCCCCCCCCCCCBr A51044 [1,0,1,0,0,0|1,0,1]=4 20 B12R0.5 OCCCCCCCCCCCO 29000 [1,0,1,0,0,0|1,0,1]=4 21 B12R0.234 C#CCCCCCCCCC(=O)O AT18751 [1,0,1,0,0,0|0,0,2]=4 22 B12R0.234 C=CCCCCCCCCC(=O)O P19683 [1,0,1,0,0,0|0,0,2]=4 23 B12R0.234 CCCCCCCCCCB(O)O I10259 [1,0,1,0,0,0|1,0,1]=4 24 B12R0.234 CCCCCCCCCCC(=O)Cl D92750 [1,0,1,0,0,0|1,0,0]=3 25 B12R0.234 CCCCCCCCCCC(=O)O P19940 [1,0,1,0,0,0|0,0,0]=2 26 B12R0.234 CCCCCCCCCCC(C)=O D89937 [1,0,1,0,0,0|1,0,0]=3 27 B12R0.234 CCCCCCCCCC[C@H](C)O D90139 [1,0,1,0,0,0|1,0,1]=4 28 B12R0.234 CCCCCCCCCOC(=O)Cl D88620 [1,0,1,0,0,0|1,0,0]=3 29 B12R0.234 CCCCCCCCOCC(=O)O D82573 [1,0,1,0,0,0|1,0,0]=3 30 B12R0.234 CCCCCCCC\C=C\C(=O)O 22839 [1,0,1,0,0,0|0,0,2]=4 31 B12R0.234 NCCCCCCCCCC(=O)O C72238 [1,0,1,0,0,0|1,0,0]=3 32 B12R0.234 O=C(O)CCCCCCCCCBr AC1279 [1,0,1,0,0,0|1,0,0]=3 33 B12R0.234 O=C(O)CCCCCCCCCO 36747 [1,0,1,0,0,0|1,0,0]=3 34 B12R0.248 CCCCCCCCOC(=O)CN C10282 [1,0,1,0,0,0|1,0,0]=3 35 B12R0.248 CCCCCCCCOC(=O)CS D92371 [1,0,1,0,0,0|1,0,0]=3 36 B12R0.248 COC(=O)CCCCCCCCO S10650 [1,0,1,0,0,0|2,0,0]=4 37 B12R0.57 CCCCCCCCC(OC)OC D97662 [1,0,1,0,0,0|1,0,1]=4 38 B12R0.4 CCCCCCC[C@H](C)OC(C)=O D88435 [1,0,1,0,0,0|0,0,0]=2 39 B12R1.7 CCCCCC[C@H]1CCC(=O)O1 D70097 [2,0,0,0,0,0|0,0,0]=2 40 B12R1.37 CCCCCCCC1OCCO1 D95406 [2,0,0,0,0,0|1,0,1]=4 41 B14R0.68 O=C(O)CCCCCCCCCC(=O)O 35146 [0,1,1,0,0,0|1,0,1]=4 42 B14R0.88 CCCCCCCCCCCP(=O)(O)O T72552 [0,1,1,0,0,0|1,0,0]=3 43 B14R0.88 CCCCCCCCCCCS(=O)(=O)[O-] F17202 [0,1,1,0,0,0|1,0,1]=4 44 B14R0.305 COC(=O)CCCCCCCCC(=O)O AC8362 [0,1,1,0,0,0|1,0,1]=4 45 B14R0.337 C#C[C@@H](O)CCCCCCCCCCC W12316 [0,1,1,0,0,0|1,0,1]=4 46 B14R0.337 CCCCCCCCCCCC(=O)NC D91599 [0,1,1,0,0,0|1,0,0]=3 47 B14R0.337 CCCCCCCCCCCC(=O)OC D77652 [0,1,1,0,0,0|0,0,0]=2 48 B14R0.337 COC(=O)CCCCCCCCCCBr F20921 [0,1,1,0,0,0|1,0,0]=3 49 B14R0.340 CCCCCCCCCC[C@H](N)C(=O)O C74815 [0,1,1,0,0,0|0,0,0]=2 50 B14R0.394 CCCCCCCCCCCCB(O)O H11393 [0,1,1,0,0,0|1,0,1]=4 51 B14R0.394 CCCCCCCCCCCCC(=O)O H10745 [0,1,1,0,0,0|0,0,0]=2 52 B14R0.394 CCCCCCCCCCCC[S@](C)=O D70250 [0,1,1,0,0,0|2,0,0]=4 53 B14R0.394 O=C(O)CCCCCCCCCCCBr F13219 [0,1,1,0,0,0|0,0,0]=2 54 B14R0.394 O=C(O)CCCCCCCCCCCO O10368 [0,1,1,0,0,0|0,0,0]=2 55 B14R0.393 CCCCCCCCCCC(=O)OCC 78222 [0,1,1,0,0,0|1,0,0]=3 56 B14R0.393 CCOC(=O)CCCCCCCCCBr T71050 [0,1,1,0,0,0|2,0,0]=4 57 B16R1.27 CCCCCCCCC[C@H]1CCCC(=O)O1 D92454 [0,1,0,0,0,1|0,0,0]=2 58 B14R1.26 CCCCCCC[C@H]1CCCC(=O)O1 D70226 [0,0,1,1,0,0|0,0,0]=2 59 B14R1.14 CCCCCCCC1CCC(=O)CC1 D83611 [0,0,1,1,0,0|1,0,0]=3 60 B12R0.251 CCCCCCCC[C@H](N)C(=O)O 73329 [0,0,1,0,1,0|2,0,0]=4