0 B12R1.7 CCCCCC[C@H]1CCC(=O)O1 D70097 [0,0,0,0,0,0|0,0,0]=0 1 B11R1.27 CCCCC[C@H]1CCC(=O)O1 D70273 [1,0,0,0,0,0|0,0,0]=1 2 B13R1.27 CCCCCCC[C@H]1CCC(=O)O1 D70490 [0,1,0,0,0,0|0,0,0]=1 3 B11R0.2 CCCCCC[C@H](C)OC(C)=O D92937 [0,0,1,0,0,0|0,0,0]=1 4 B11R0.40 C=CC(=O)OCCCCCCBr D93324 [0,0,1,0,0,0|1,0,2]=4 5 B11R0.40 CCCCCCC#CC(=O)OC D91742 [0,0,1,0,0,0|2,0,1]=4 6 B11R0.40 CCCCCCCCC(=O)OC D91668 [0,0,1,0,0,0|2,0,0]=3 7 B11R0.40 CCCCCCCC[C@@H](O)CC D92752 [0,0,1,0,0,0|1,0,2]=4 8 B11R0.40 CCCCCC\C=C\C(=O)OC D70493 [0,0,1,0,0,0|2,0,1]=4 9 B11R0.148 C=CCCCCCCCC(=O)O N12000 [0,0,1,0,0,0|0,0,2]=3 10 B11R0.148 CCCCCCCCCC(=O)O D70225 [0,0,1,0,0,0|0,0,0]=1 11 B11R0.148 CCCCCCCCCC(=O)[O-] F19532 [0,0,1,0,0,0|0,0,1]=2 12 B11R0.148 CCCCCCCCCC(C)=O F17694 [0,0,1,0,0,0|1,0,0]=2 13 B11R0.148 CCCCCCCCCC(C)C C11011 [0,0,1,0,0,0|2,0,1]=4 14 B11R0.148 CCCCCCCCCC(N)=O D89393 [0,0,1,0,0,0|1,0,0]=2 15 B11R0.148 CCCCCCCCC[13C](=O)O D78974 [0,0,1,0,0,0|0,0,0]=1 16 B11R0.148 CCCCCCCCC[C@H](C)O D92751 [0,0,1,0,0,0|1,0,1]=3 17 B11R0.148 CCCCCCCCOC(=O)Cl D89288 [0,0,1,0,0,0|2,0,0]=3 18 B11R0.148 CCCCC\C=C\CCC(=O)O D90291 [0,0,1,0,0,0|0,0,2]=3 19 B11R0.148 CCCCOCCOCC(=O)O W16397 [0,0,1,0,0,0|2,0,0]=3 20 B11R0.148 COCCOCCOCC(=O)O D95266 [0,0,1,0,0,0|3,0,0]=4 21 B11R0.148 NCCOCCOCCC(=O)O H11015 [0,0,1,0,0,0|3,0,0]=4 22 B11R0.148 O=C(O)CCCCCCCCBr 54506 [0,0,1,0,0,0|1,0,0]=2 23 B11R0.148 O=C(O)CCCCCCCCO 29995 [0,0,1,0,0,0|1,0,0]=2 24 B13R1.6 CCCCCC[C@H]1CCCC(=O)O1 D70227 [0,0,0,0,0,1|0,0,0]=1 25 B10R0.4 C=CCCCCCCC(=O)O I11998 [1,0,1,0,0,0|0,0,2]=4 26 B10R0.4 CCCCCCCCB(O)O 33153 [1,0,1,0,0,0|1,0,1]=4 27 B10R0.4 CCCCCCCCC(=O)Cl D91690 [1,0,1,0,0,0|1,0,0]=3 28 B10R0.4 CCCCCCCCC(=O)[O-] D91669 [1,0,1,0,0,0|0,0,1]=3 29 B10R0.4 CCCCCCCCC(C)=O D89897 [1,0,1,0,0,0|1,0,0]=3 30 B10R0.4 CCCCCCCOC(=O)Cl 62102 [1,0,1,0,0,0|1,0,0]=3 31 B10R0.4 NCCCCCCCC(=O)O 52148 [1,0,1,0,0,0|1,0,0]=3 32 B10R0.4 O=C(O)CCCCCCCBr C10414 [1,0,1,0,0,0|1,0,0]=3 33 B10R0.4 O=CCCCCCCC(=O)O D80547 [1,0,1,0,0,0|1,0,1]=4 34 B10R0.71 C=CCCCCCCCCBr 29297 [1,0,1,0,0,0|2,0,0]=4 35 B10R0.71 CCCCCCCCCCI D95272 [1,0,1,0,0,0|1,0,1]=4 36 B10R0.71 CCCCCCCCCCN C93407 [1,0,1,0,0,0|1,0,1]=4 37 B10R0.71 CCCCCCCCCCS D94658 [1,0,1,0,0,0|0,1,1]=4 38 B10R0.71 CCCCCCCCN=C=O D94691 [1,0,1,0,0,0|1,0,1]=4 39 B10R0.71 CCCCCCCCNC=O D91867 [1,0,1,0,0,0|1,0,0]=3 40 B10R0.71 CCCCCCC\C=C\C=O A11384 [1,0,1,0,0,0|0,0,2]=4 41 B10R0.71 OCCCCCCCCCBr 54800 [1,0,1,0,0,0|1,0,1]=4 42 B10R0.71 OCCCCCCCCCCl D94653 [1,0,1,0,0,0|1,0,1]=4 43 B10R0.71 OCCCCCCCCCO F20315 [1,0,1,0,0,0|1,0,1]=4 44 B10R0.74 CCCCCCCC(=O)NN 23135 [1,0,1,0,0,0|2,0,0]=4 45 B10R0.74 CCCCCCCC(=O)NO 35665 [1,0,1,0,0,0|2,0,0]=4 46 B10R0.74 CCCCCCCC(=O)NO D89270 [1,0,1,0,0,0|2,0,0]=4 47 B10R0.74 COC(=O)CCCCCCBr F11980 [1,0,1,0,0,0|2,0,0]=4 48 B10R0.74 COC(=O)CCCCCCN 67874 [1,0,1,0,0,0|2,0,0]=4 49 B12R0.4 CCCCCCC[C@H](C)OC(C)=O D88435 [0,1,1,0,0,0|0,0,0]=2 50 B12R0.1 CCCCCCCCC(=O)OCC D70268 [0,1,1,0,0,0|1,0,0]=3 51 B12R0.1 CCOC(=O)CCCCCCCBr 36210 [0,1,1,0,0,0|2,0,0]=4 52 B12R0.248 CCCCCCCCOC(=O)CN C10282 [0,1,1,0,0,0|1,0,0]=3 53 B12R0.248 CCCCCCCCOC(=O)CS D92371 [0,1,1,0,0,0|1,0,0]=3 54 B12R0.248 COC(=O)CCCCCCCCO S10650 [0,1,1,0,0,0|2,0,0]=4 55 B12R0.111 CCCCCC[C@@H](CO)CCCC D97420 [0,1,1,0,0,0|1,0,1]=4 56 B12R0.119 CCCCCCCCCS(=O)(=O)[O-] F10021 [0,1,1,0,0,0|1,0,1]=4 57 B12R0.234 C#CCCCCCCCCC(=O)O AT18751 [0,1,1,0,0,0|0,0,1]=3 58 B12R0.234 C=CCCCCCCCCC(=O)O P19683 [0,1,1,0,0,0|0,0,1]=3 59 B12R0.234 CCCCCCCCCCB(O)O I10259 [0,1,1,0,0,0|1,0,1]=4 60 B12R0.234 CCCCCCCCCCC(=O)Cl D92750 [0,1,1,0,0,0|1,0,0]=3 61 B12R0.234 CCCCCCCCCCC(=O)O P19940 [0,1,1,0,0,0|0,0,0]=2 62 B12R0.234 CCCCCCCCCCC(C)=O D89937 [0,1,1,0,0,0|1,0,0]=3 63 B12R0.234 CCCCCCCCCC[C@H](C)O D90139 [0,1,1,0,0,0|1,0,1]=4 64 B12R0.234 CCCCCCCCCOC(=O)Cl D88620 [0,1,1,0,0,0|1,0,0]=3 65 B12R0.234 CCCCCCCCOCC(=O)O D82573 [0,1,1,0,0,0|0,0,0]=2 66 B12R0.234 CCCCCCCC\C=C\C(=O)O 22839 [0,1,1,0,0,0|0,0,1]=3 67 B12R0.234 NCCCCCCCCCC(=O)O C72238 [0,1,1,0,0,0|0,0,0]=2 68 B12R0.234 O=C(O)CCCCCCCCCBr AC1279 [0,1,1,0,0,0|0,0,0]=2 69 B12R0.234 O=C(O)CCCCCCCCCO 36747 [0,1,1,0,0,0|0,0,0]=2 70 B12R0.268 O=C(O)CCCCCCCC(=O)O D70171 [0,1,1,0,0,0|1,0,1]=4 71 B12R0.277 CCOC(=O)CCCCCC(=O)O H11366 [0,1,1,0,0,0|1,0,1]=4 72 B12R1.37 CCCCCCCC1OCCO1 D95406 [1,1,0,0,0,0|1,0,1]=4 73 B14R1.26 CCCCCCCC1OCCC(C)O1 D93037 [0,1,0,0,0,1|1,0,1]=4 74 B14R1.26 CCCCCCC[C@H]1CCCC(=O)O1 D70226 [0,1,0,0,0,1|0,0,0]=2 75 B14R1.14 CCCCCCCC1CCC(=O)CC1 D83611 [0,1,0,0,0,1|1,0,0]=3 76 B14R1.122 CCCCCCCC[C@H]1CCC(=O)O1 D89886 [0,2,0,0,0,0|0,0,0]=2 77 B12R1.1 CCCCCC1CCC(=O)CC1 F16593 [0,0,1,1,0,0|1,0,0]=3 78 B12R1.27 O=C(CCl)NCC1CCCCC1 D93436 [0,0,1,1,0,0|2,0,0]=4 79 B12R1.28 CCCCC[C@H]1CCCC(=O)O1 AC2158 [0,0,1,1,0,0|0,0,0]=2 80 B12R1.252 O=C(O)CCCC1CCCCC1 F16379 [0,0,1,1,0,0|0,0,0]=2 81 B12R1.252 O=C(O)CCCC1CCNCC1 65108 [0,0,1,1,0,0|1,0,0]=3 82 B12R2.375 CO[C@H]1OC[C@@H]2OC(=O)C[C@H]12 D82569 [1,0,0,1,0,0|2,0,0]=4 83 B12R2.2918 O=C1CC2(CCCCC2)CN1 AC1536 [1,0,0,1,0,0|2,0,0]=4 84 B12R2.2918 O=C1CCC2(CCCCC2)O1 A10840 [1,0,0,1,0,0|0,0,0]=2 85 B12R2.2918 O=C1CCC2(CCNCC2)O1 27179 [1,0,0,1,0,0|1,0,0]=3 86 B12R2.2918 O=C1COC2(CCCCC2)O1 D92055 [1,0,0,1,0,0|1,0,0]=3 87 B10R0.75 CCCCCC[C@H](N)C(=O)O C14122 [0,0,1,0,1,0|2,0,0]=4 88 B10R0.75 CCCCCC[C@H](N)C(=O)O D86759 [0,0,1,0,1,0|2,0,0]=4 89 B10R0.75 CCCCCC[C@H](N)C(=O)O S10911 [0,0,1,0,1,0|2,0,0]=4 90 B10R0.75 CCCCCC[C@H](O)C(=O)O D81442 [0,0,1,0,1,0|2,0,0]=4