0 B13R0.54 CCCCCCCCCCCC(=O)[O-] D91228 [0,0,0,0,0,0|0,0,1]=1 1 B13R0.54 CCCCCCCCCCCC(=O)[O-] D92823 [0,0,0,0,0,0|0,0,1]=1 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|1,0,0]=1 4 B13R0.54 CCCCCCCCCCC[C@H](C)O D92373 [0,0,0,0,0,0|1,0,1]=2 5 B13R0.54 CCCCCCCCCCOC(=O)Cl D89397 [0,0,0,0,0,0|2,0,0]=2 6 B13R0.54 CCCCCCCCCCOC(C)=O D88427 [0,0,0,0,0,0|2,0,0]=2 7 B13R0.54 NCCCCCCCCCCC(=O)O F14580 [0,0,0,0,0,0|1,0,0]=1 8 B13R0.54 O=C(O)CCCCCCCCCCBr 75165 [0,0,0,0,0,0|1,0,0]=1 9 B13R0.54 O=C(O)CCCCCCCCCCS F11363 [0,0,0,0,0,0|1,0,0]=1 10 B12R0.5 BrCCCCCCCCCCCBr D83367 [1,0,0,0,0,0|2,0,1]=4 11 B12R0.5 C=CCCCCCCCCCCBr A11303 [1,0,0,0,0,0|2,0,0]=3 12 B12R0.5 C=CCCCCCCCCCCC D92374 [1,0,0,0,0,0|1,0,0]=2 13 B12R0.5 CCCCCCCCCCCC#N D91248 [1,0,0,0,0,0|1,0,1]=3 14 B12R0.5 CCCCCCCCCCCC=O D77654 [1,0,0,0,0,0|0,0,0]=1 15 B12R0.5 CCCCCCCCCCCCI S12219 [1,0,0,0,0,0|1,0,1]=3 16 B12R0.5 CCCCCCCCCCCCN D89752 [1,0,0,0,0,0|1,0,1]=3 17 B12R0.5 CCCCCCNCCCCCC D77803 [1,0,0,0,0,0|2,0,1]=4 18 B12R0.5 CCCCCCSCCCCCC D90851 [1,0,0,0,0,0|2,0,1]=4 19 B12R0.5 NCCCCCCCCCCCN H11741 [1,0,0,0,0,0|2,0,1]=4 20 B12R0.5 OCCCCCCCCCCCBr A51044 [1,0,0,0,0,0|1,0,1]=3 21 B12R0.5 OCCCCCCCCCCCO 29000 [1,0,0,0,0,0|1,0,1]=3 22 B12R0.234 C#CCCCCCCCCC(=O)O AT18751 [1,0,0,0,0,0|0,0,2]=3 23 B12R0.234 C=CCCCCCCCCC(=O)O P19683 [1,0,0,0,0,0|0,0,2]=3 24 B12R0.234 CCCCCCCCCCB(O)O I10259 [1,0,0,0,0,0|1,0,1]=3 25 B12R0.234 CCCCCCCCCCC(=O)Cl D92750 [1,0,0,0,0,0|1,0,0]=2 26 B12R0.234 CCCCCCCCCCC(=O)O P19940 [1,0,0,0,0,0|0,0,0]=1 27 B12R0.234 CCCCCCCCCCC(C)=O D89937 [1,0,0,0,0,0|1,0,0]=2 28 B12R0.234 CCCCCCCCCC[C@H](C)O D90139 [1,0,0,0,0,0|1,0,1]=3 29 B12R0.234 CCCCCCCCCOC(=O)Cl D88620 [1,0,0,0,0,0|2,0,0]=3 30 B12R0.234 CCCCCCCCOCC(=O)O D82573 [1,0,0,0,0,0|1,0,0]=2 31 B12R0.234 CCCCCCCC\C=C\C(=O)O 22839 [1,0,0,0,0,0|0,0,2]=3 32 B12R0.234 NCCCCCCCCCC(=O)O C72238 [1,0,0,0,0,0|1,0,0]=2 33 B12R0.234 O=C(O)CCCCCCCCCBr AC1279 [1,0,0,0,0,0|1,0,0]=2 34 B12R0.234 O=C(O)CCCCCCCCCO 36747 [1,0,0,0,0,0|1,0,0]=2 35 B14R0.68 O=C(O)CCCCCCCCCC(=O)O 35146 [0,1,0,0,0,0|1,0,1]=3 36 B14R0.88 CCCCCCCCCCCP(=O)(O)O T72552 [0,1,0,0,0,0|1,0,0]=2 37 B14R0.88 CCCCCCCCCCCS(=O)(=O)[O-] F17202 [0,1,0,0,0,0|1,0,1]=3 38 B14R0.88 CCCCCCCCCCOS(=O)(=O)[O-] D78385 [0,1,0,0,0,0|2,0,1]=4 39 B14R0.305 COC(=O)CCCCCCCCC(=O)O AC8362 [0,1,0,0,0,0|1,0,1]=3 40 B14R0.337 C#C[C@@H](O)CCCCCCCCCCC W12316 [0,1,0,0,0,0|1,0,1]=3 41 B14R0.337 CCCCCCCCCCCC(=O)NC D91599 [0,1,0,0,0,0|1,0,0]=2 42 B14R0.337 CCCCCCCCCCCC(=O)OC D77652 [0,1,0,0,0,0|0,0,0]=1 43 B14R0.337 COC(=O)CCCCCCCCCCBr F20921 [0,1,0,0,0,0|1,0,0]=2 44 B14R0.340 CCCCCCCCCC[C@H](N)C(=O)O C74815 [0,1,0,0,0,0|0,0,0]=1 45 B14R0.394 CCCCCCCCCCCCB(O)O H11393 [0,1,0,0,0,0|1,0,1]=3 46 B14R0.394 CCCCCCCCCCCCC(=O)O H10745 [0,1,0,0,0,0|0,0,0]=1 47 B14R0.394 CCCCCCCCCCCC[S@](C)=O D70250 [0,1,0,0,0,0|2,0,0]=3 48 B14R0.394 NCCOCCOCCOCCC(=O)O H11016 [0,1,0,0,0,0|3,0,0]=4 49 B14R0.394 O=C(O)CCCCCCCCCCCBr F13219 [0,1,0,0,0,0|0,0,0]=1 50 B14R0.394 O=C(O)CCCCCCCCCCCO O10368 [0,1,0,0,0,0|0,0,0]=1 51 B14R1.26 CCCCCCCC1OCCC(C)O1 D93037 [0,0,0,1,0,0|2,0,1]=4 52 B14R1.26 CCCCCCC[C@H]1CCCC(=O)O1 D70226 [0,0,0,1,0,0|0,0,0]=1 53 B14R1.122 CCCCCCCC[C@H]1CCC(=O)O1 D89886 [0,0,0,1,0,0|0,0,0]=1 54 B11R0.3 BrCCCCCCCCCCBr F11241 [2,0,0,0,0,0|2,0,0]=4 55 B11R0.3 C#CCCCCCCCCCC F10501 [2,0,0,0,0,0|0,0,2]=4 56 B11R0.3 C#CCCCCCCCCCO AT18750 [2,0,0,0,0,0|0,0,2]=4 57 B11R0.3 C=CCCCCCCCCCBr H10581 [2,0,0,0,0,0|1,0,1]=4 58 B11R0.3 C=CCCCCCCCCCC D70997 [2,0,0,0,0,0|0,0,1]=3 59 B11R0.3 C=CCCCCCCCCCO 74208 [2,0,0,0,0,0|0,0,2]=4 60 B11R0.3 CCCCCCCCCCC=O H10685 [2,0,0,0,0,0|0,0,0]=2 61 B11R0.3 CCCCCCCCCCCCl D89276 [2,0,0,0,0,0|1,0,0]=3 62 B11R0.3 CCCCCCCCCCCN D88318 [2,0,0,0,0,0|1,0,0]=3 63 B11R0.3 CCCCCCCCCCCO C14193 [2,0,0,0,0,0|0,0,0]=2 64 B11R0.3 CCCCCCCCNCCN 20292 [2,0,0,0,0,0|2,0,0]=4 65 B11R0.3 CCCCCCCC\C=C\C=O A11393 [2,0,0,0,0,0|0,0,2]=4 66 B11R0.3 ClCCCCCCCCCCCl D89619 [2,0,0,0,0,0|2,0,0]=4 67 B11R0.3 ICCCCCCCCCCI D83366 [2,0,0,0,0,0|2,0,0]=4 68 B11R0.3 NCCCCCCCCCCN D78157 [2,0,0,0,0,0|2,0,0]=4 69 B11R0.3 NCCCCCCCCCCO T70607 [2,0,0,0,0,0|1,0,0]=3 70 B11R0.3 OCCCCCCCCCCBr S12028 [2,0,0,0,0,0|1,0,0]=3 71 B11R0.3 OCCCCCCCCCCCl A10970 [2,0,0,0,0,0|1,0,0]=3 72 B11R0.3 OCCCCCCCCCCO D70495 [2,0,0,0,0,0|1,0,0]=3 73 B11R0.3 SCCCCCCCCCCS D89576 [2,0,0,0,0,0|1,1,0]=4 74 B11R0.148 C=CCCCCCCCC(=O)O N12000 [2,0,0,0,0,0|0,0,2]=4 75 B11R0.148 CCCCCCCCCC(=O)O D70225 [2,0,0,0,0,0|0,0,0]=2 76 B11R0.148 CCCCCCCCCC(=O)[O-] F19532 [2,0,0,0,0,0|0,0,1]=3 77 B11R0.148 CCCCCCCCCC(C)=O F17694 [2,0,0,0,0,0|1,0,0]=3 78 B11R0.148 CCCCCCCCCC(N)=O D89393 [2,0,0,0,0,0|1,0,0]=3 79 B11R0.148 CCCCCCCCC[13C](=O)O D78974 [2,0,0,0,0,0|0,0,0]=2 80 B11R0.148 CCCCCCCCC[C@H](C)O D92751 [2,0,0,0,0,0|1,0,1]=4 81 B11R0.148 CCCCCCCCOC(=O)Cl D89288 [2,0,0,0,0,0|2,0,0]=4 82 B11R0.148 CCCCC\C=C\CCC(=O)O D90291 [2,0,0,0,0,0|0,0,2]=4 83 B11R0.148 CCCCOCCOCC(=O)O W16397 [2,0,0,0,0,0|2,0,0]=4 84 B11R0.148 O=C(O)CCCCCCCCBr 54506 [2,0,0,0,0,0|1,0,0]=3 85 B11R0.148 O=C(O)CCCCCCCCO 29995 [2,0,0,0,0,0|1,0,0]=3 86 B13R0.165 CCCCCCC(O)CCCCCC D93272 [1,1,0,0,0,0|1,0,1]=4 87 B13R0.336 BrCCCCCCCCCCCCBr F10847 [1,1,0,0,0,0|1,0,1]=4 88 B13R0.336 CCCCCCCCCCCCC#N D92403 [1,1,0,0,0,0|1,0,1]=4 89 B13R0.336 CCCCCCCCCCCCCBr H10622 [1,1,0,0,0,0|1,0,1]=4 90 B13R0.336 CCCCCCCCCCCCCCl T71361 [1,1,0,0,0,0|1,0,1]=4 91 B13R0.336 CCCCCCCCCCCCCN D88319 [1,1,0,0,0,0|1,0,1]=4 92 B13R0.336 CCCCCCCCCCCCCO H10847 [1,1,0,0,0,0|0,0,1]=3 93 B13R0.336 CCCCCCCCCCCCSC D90223 [1,1,0,0,0,0|0,1,1]=4 94 B13R0.336 NCCCCCCCCCCCCN F19630 [1,1,0,0,0,0|1,0,1]=4 95 B13R0.336 NCCCCCCCCCCCCO T71202 [1,1,0,0,0,0|0,0,1]=3 96 B13R0.336 OCCCCCCCCCCCCBr 66900 [1,1,0,0,0,0|0,0,1]=3 97 B13R0.336 OCCCCCCCCCCCCO 68427 [1,1,0,0,0,0|0,0,1]=3 98 B13R0.179 O=C(O)CCCCCCCCC(=O)O D70917 [1,1,0,0,0,0|1,0,1]=4 99 B13R0.202 COC(=O)CCCCCCCC(=O)O S10607 [1,1,0,0,0,0|1,0,1]=4 100 B13R0.280 CCCCCCCCCCS(=O)(=O)[O-] F10018 [1,1,0,0,0,0|1,0,1]=4 101 B15R0.247 COC(=O)CCCCCCCCCC(=O)O A12480 [0,2,0,0,0,0|0,0,1]=3 102 B15R0.252 CCCCCCCCCCCCP(=O)(O)O D90334 [0,2,0,0,0,0|1,0,0]=3 103 B15R0.252 CCCCCCCCCCCCS(=O)(=O)Cl F20459 [0,2,0,0,0,0|1,0,1]=4 104 B15R0.252 CCCCCCCCCCCCS(=O)(=O)[O-] 28696 [0,2,0,0,0,0|1,0,1]=4 105 B15R0.252 CCCCCCCCCCCOS(=O)(=O)[O-] D93200 [0,2,0,0,0,0|1,0,1]=4 106 B15R0.252 O=P(O)(O)CCCCCCCCCCCO D86953 [0,2,0,0,0,0|1,0,0]=3 107 B15R0.81 CCCCCCCCCCCCC(=O)OC H10828 [0,2,0,0,0,0|0,0,0]=2 108 B15R0.366 CCCCCCCCCCCC(=O)OCC D70267 [0,2,0,0,0,0|0,0,0]=2 109 B15R0.164 CCCCCCCCCCCCCC(=O)Cl D97669 [0,2,0,0,0,0|1,0,0]=3 110 B15R0.164 CCCCCCCCCCCCCC(=O)[O-] D95384 [0,2,0,0,0,0|0,0,1]=3 111 B15R0.164 CCCCCCCCCCCCCC(C)=O D92066 [0,2,0,0,0,0|1,0,0]=3 112 B15R0.164 CCCCCCCCCCCCOC(=O)Cl 35718 [0,2,0,0,0,0|1,0,0]=3 113 B15R0.222 O=C(O)CCCCCCCCCCC(=O)O F16287 [0,2,0,0,0,0|0,0,1]=3 114 B13R1.279 NC1CCCCCCCCCCC1 F16394 [1,0,0,1,0,0|1,0,1]=4 115 B13R1.279 O=C1CCCCCCCCCCC1 D97449 [1,0,0,1,0,0|0,0,0]=2 116 B13R1.279 OC1CCCCCCCCCCC1 A10314 [1,0,0,1,0,0|0,0,1]=3 117 B13R1.659 CCCCCCCCCC[C@H]1CO1 D89968 [1,0,0,1,0,0|0,0,1]=3 118 B13R1.6 CCCCCC[C@H]1CCCC(=O)O1 D70227 [1,0,0,1,0,0|0,0,0]=2 119 B13R1.27 CCCCCCC[C@H]1CCC(=O)O1 D70490 [1,0,0,1,0,0|0,0,0]=2