0 B13R0.54 CCCCCCCCCCCC(=O)[O-] D91228 [0,0,0,0,0,0|2,0,0]=2 1 B13R0.54 CCCCCCCCCCCC(=O)[O-] D92823 [0,0,0,0,0,0|2,0,0]=2 2 B13R0.54 CCCCCCCCCCCC(C)=O D78019 [0,0,0,0,0,0|1,0,0]=1 3 B13R0.54 CCCCCCCCCCCC(N)=O D91239 [0,0,0,0,0,0|2,0,0]=2 4 B13R0.54 CCCCCCCCCCC[C@H](C)O D92373 [0,0,0,0,0,0|1,0,2]=3 5 B13R0.54 CCCCCCCCCCOC(=O)Cl D89397 [0,0,0,0,0,0|1,0,0]=1 6 B13R0.54 CCCCCCCCCCOC(C)=O D88427 [0,0,0,0,0,0|0,0,0]=0 7 B13R0.54 NCCCCCCCCCCC(=O)O F14580 [0,0,0,0,0,0|3,0,0]=3 8 B13R0.54 O=C(O)CCCCCCCCCCBr 75165 [0,0,0,0,0,0|3,0,0]=3 9 B13R0.54 O=C(O)CCCCCCCCCCS F11363 [0,0,0,0,0,0|3,0,0]=3 10 B12R0.5 C=CCCCCCCCCCCBr A11303 [1,0,0,0,0,0|2,0,1]=4 11 B12R0.5 C=CCCCCCCCCCCC D92374 [1,0,0,0,0,0|1,0,1]=3 12 B12R0.5 CCCCCCCCCCCC#N D91248 [1,0,0,0,0,0|2,0,1]=4 13 B12R0.5 CCCCCCCCCCCC=O D77654 [1,0,0,0,0,0|1,0,0]=2 14 B12R0.5 CCCCCCCCCCCCI S12219 [1,0,0,0,0,0|2,0,1]=4 15 B12R0.5 CCCCCCCCCCCCN D89752 [1,0,0,0,0,0|2,0,1]=4 16 B12R0.5 CCCCCCNCCCCCC D77803 [1,0,0,0,0,0|2,0,1]=4 17 B12R0.5 CCCCCCSCCCCCC D90851 [1,0,0,0,0,0|2,0,1]=4 18 B12R0.234 C#CCCCCCCCCC(=O)O AT18751 [1,0,0,0,0,0|1,0,2]=4 19 B12R0.234 C=CCCCCCCCCC(=O)O P19683 [1,0,0,0,0,0|1,0,2]=4 20 B12R0.234 CCCCCCCCCCB(O)O I10259 [1,0,0,0,0,0|2,0,1]=4 21 B12R0.234 CCCCCCCCCCC(=O)Cl D92750 [1,0,0,0,0,0|1,0,0]=2 22 B12R0.234 CCCCCCCCCCC(=O)O P19940 [1,0,0,0,0,0|1,0,0]=2 23 B12R0.234 CCCCCCCCCCC(C)=O D89937 [1,0,0,0,0,0|0,0,0]=1 24 B12R0.234 CCCCCCCCCC[C@H](C)O D90139 [1,0,0,0,0,0|0,0,2]=3 25 B12R0.234 CCCCCCCCCOC(=O)Cl D88620 [1,0,0,0,0,0|1,0,0]=2 26 B12R0.234 CCCCCCCCOCC(=O)O D82573 [1,0,0,0,0,0|2,0,0]=3 27 B12R0.234 CCCCCCCC\C=C\C(=O)O 22839 [1,0,0,0,0,0|1,0,2]=4 28 B12R0.234 NCCCCCCCCCC(=O)O C72238 [1,0,0,0,0,0|2,0,0]=3 29 B12R0.234 O=C(O)CCCCCCCCCBr AC1279 [1,0,0,0,0,0|2,0,0]=3 30 B12R0.234 O=C(O)CCCCCCCCCO 36747 [1,0,0,0,0,0|2,0,0]=3 31 B14R0.88 CCCCCCCCCCCP(=O)(O)O T72552 [0,1,0,0,0,0|3,0,0]=4 32 B14R0.88 CCCCCCCCCCCS(=O)(=O)[O-] F17202 [0,1,0,0,0,0|3,0,0]=4 33 B14R0.88 CCCCCCCCCCOS(=O)(=O)[O-] D78385 [0,1,0,0,0,0|2,0,0]=3 34 B14R0.337 CCCCCCCCCCCC(=O)NC D91599 [0,1,0,0,0,0|1,0,0]=2 35 B14R0.337 CCCCCCCCCCCC(=O)OC D77652 [0,1,0,0,0,0|1,0,0]=2 36 B14R0.337 COC(=O)CCCCCCCCCCBr F20921 [0,1,0,0,0,0|2,0,0]=3 37 B14R0.340 CCCCCCCCCC[C@H](N)C(=O)O C74815 [0,1,0,0,0,0|2,0,0]=3 38 B14R0.394 CCCCCCCCCCCCC(=O)O H10745 [0,1,0,0,0,0|2,0,0]=3 39 B14R0.394 CCCCCCCCCCCC[S@](C)=O D70250 [0,1,0,0,0,0|2,0,0]=3 40 B14R0.394 O=C(O)CCCCCCCCCCCBr F13219 [0,1,0,0,0,0|2,0,0]=3 41 B14R0.394 O=C(O)CCCCCCCCCCCO O10368 [0,1,0,0,0,0|2,0,0]=3 42 B14R1.26 CCCCCCC[C@H]1CCCC(=O)O1 D70226 [0,0,0,1,0,0|2,0,0]=3 43 B14R1.122 CCCCCCCC[C@H]1CCC(=O)O1 D89886 [0,0,0,1,0,0|2,0,0]=3 44 B11R0.3 C#CCCCCCCCCCC F10501 [2,0,0,0,0,0|0,0,2]=4 45 B11R0.3 C=CCCCCCCCCCBr H10581 [2,0,0,0,0,0|1,0,1]=4 46 B11R0.3 C=CCCCCCCCCCC D70997 [2,0,0,0,0,0|0,0,1]=3 47 B11R0.3 C=CCCCCCCCCCO 74208 [2,0,0,0,0,0|1,0,1]=4 48 B11R0.3 CCCCCCCCCCC=O H10685 [2,0,0,0,0,0|0,0,0]=2 49 B11R0.3 CCCCCCCCCCCCl D89276 [2,0,0,0,0,0|1,0,1]=4 50 B11R0.3 CCCCCCCCCCCN D88318 [2,0,0,0,0,0|1,0,1]=4 51 B11R0.3 CCCCCCCCCCCO C14193 [2,0,0,0,0,0|0,0,2]=4 52 B11R0.3 CCCCCCCC\C=C\C=O A11393 [2,0,0,0,0,0|0,0,2]=4 53 B11R0.148 C=CCCCCCCOC(C)=O D88443 [2,0,0,0,0,0|0,0,2]=4 54 B11R0.148 CCCCCCCCCC(=O)O D70225 [2,0,0,0,0,0|1,0,0]=3 55 B11R0.148 CCCCCCCCCC(=O)[O-] F19532 [2,0,0,0,0,0|1,0,0]=3 56 B11R0.148 CCCCCCCCCC(C)=O F17694 [2,0,0,0,0,0|0,0,0]=2 57 B11R0.148 CCCCCCCCCC(C)C C11011 [2,0,0,0,0,0|1,0,1]=4 58 B11R0.148 CCCCCCCCCC(N)=O D89393 [2,0,0,0,0,0|1,0,0]=3 59 B11R0.148 CCCCCCCCC[13C](=O)O D78974 [2,0,0,0,0,0|1,0,0]=3 60 B11R0.148 CCCCCCCCC[C@H](C)O D92751 [2,0,0,0,0,0|0,0,2]=4 61 B11R0.148 CCCCCCCCOC(=O)Cl D89288 [2,0,0,0,0,0|1,0,0]=3 62 B11R0.148 O=C(O)CCCCCCCCBr 54506 [2,0,0,0,0,0|2,0,0]=4 63 B11R0.148 O=C(O)CCCCCCCCO 29995 [2,0,0,0,0,0|2,0,0]=4 64 B13R0.147 CCCCCCCCCCC(=O)OC 78282 [1,1,0,0,0,0|2,0,0]=4 65 B13R0.165 CCCCCCC(O)CCCCCC D93272 [1,1,0,0,0,0|1,0,1]=4 66 B13R0.336 CCCCCCCCCCCCCBr H10622 [1,1,0,0,0,0|1,0,1]=4 67 B13R0.336 CCCCCCCCCCCCCCl T71361 [1,1,0,0,0,0|1,0,1]=4 68 B13R0.336 CCCCCCCCCCCCCN D88319 [1,1,0,0,0,0|1,0,1]=4 69 B13R0.336 CCCCCCCCCCCCCO H10847 [1,1,0,0,0,0|1,0,1]=4 70 B13R0.336 CCCCCCCCCCCCSC D90223 [1,1,0,0,0,0|1,0,1]=4 71 B13R0.280 CCCCCCCCCCS(=O)(=O)[O-] F10018 [1,1,0,0,0,0|2,0,0]=4 72 B13R0.280 CCCCCCCCCC[N+](C)(C)C D87915 [1,1,0,0,0,0|2,0,0]=4 73 B13R0.280 CCCCCCCCCC[N+](C)(C)C H11342 [1,1,0,0,0,0|2,0,0]=4 74 B15R0.252 CCCCCCCCCCCOS(=O)(=O)[O-] D93200 [0,2,0,0,0,0|2,0,0]=4 75 B15R0.81 CCCCCCCCCCCCC(=O)OC H10828 [0,2,0,0,0,0|1,0,0]=3 76 B15R0.366 CCCCCCCCCCCC(=O)OCC D70267 [0,2,0,0,0,0|1,0,0]=3 77 B15R0.164 CCCCCCCCCCCCCC(=O)Cl D97669 [0,2,0,0,0,0|2,0,0]=4 78 B15R0.164 CCCCCCCCCCCCCC(=O)[O-] D95384 [0,2,0,0,0,0|2,0,0]=4 79 B15R0.164 CCCCCCCCCCCCCC(C)=O D92066 [0,2,0,0,0,0|1,0,0]=3 80 B15R0.164 CCCCCCCCCCCCOC(=O)Cl 35718 [0,2,0,0,0,0|1,0,0]=3 81 B13R1.279 O=C1CCCCCCCCCCC1 D97449 [1,0,0,1,0,0|1,0,0]=3 82 B13R1.659 CCCCCCCCCC[C@H]1CO1 D89968 [1,0,0,1,0,0|2,0,0]=4 83 B13R1.6 CCCCCC[C@H]1CCCC(=O)O1 D70227 [1,0,0,1,0,0|1,0,0]=3 84 B13R1.27 CCCCCCC[C@H]1CCC(=O)O1 D70490 [1,0,0,1,0,0|1,0,0]=3