0 B18R0.221 CCCCCCCCCCCCCCCCCC=O Amb17673738 [0,0,0,0,0,0|0,0,4]=4 1 B18R0.221 CCCCCCCCCCCCCCCCCCBr Amb6366438 [0,0,0,0,0,0|1,0,2]=3 2 B18R0.221 CCCCCCCCCCCCCCCCCCCl Amb6641641 [0,0,0,0,0,0|1,0,2]=3 3 B18R0.221 CCCCCCCCCCCCCCCCCCI Amb2720795 [0,0,0,0,0,0|1,0,2]=3 4 B18R0.221 CCCCCCCCCCCCCCCCCCN Amb6364761 [0,0,0,0,0,0|1,0,2]=3 5 B18R0.221 CCCCCCCCCCCCCCCCCCO Amb8396381 [0,0,0,0,0,0|0,0,2]=2 6 B18R0.221 CCCCCCCCCCCCCCCCCCS Amb8516241 [0,0,0,0,0,0|0,1,2]=3 7 B18R0.221 CCCCCCCCCCCCCCCCSCC Amb9787603 [0,0,0,0,0,0|2,0,2]=4 8 B18R0.221 CCCCCCCCCCCCCCC\C=C\CO Amb24053094 [0,0,0,0,0,0|0,0,4]=4 9 B18R0.221 CCCCCCCCCCCCOCCOCCO Amb8517070 [0,0,0,0,0,0|2,0,2]=4 10 B18R0.221 CCCCCCCCCCCCSCCOCCO Amb9786092 [0,0,0,0,0,0|2,0,2]=4 11 B18R0.221 CCCCCCCCCNCCCCCCCCC Amb15740839 [0,0,0,0,0,0|2,0,1]=3 12 B18R0.221 CCCCCCCCCNCCCCCCCCC Amb2687654 [0,0,0,0,0,0|2,0,1]=3 13 B18R0.221 CCCCCCCCCSCCCCCCCCC Amb6366450 [0,0,0,0,0,0|2,0,1]=3 14 B18R0.221 CCCCCCCC\C=C/CCCCCCCCO Amb8513278 [0,0,0,0,0,0|0,0,0]=0 15 B18R0.221 CCCCCCCC\C=C\CCCCCCCCN Amb33329353 [0,0,0,0,0,0|1,0,0]=1 16 B18R0.221 CCCCCCCC\C=C\CCCCCCCCN Amb33329422 [0,0,0,0,0,0|1,0,0]=1 17 B18R0.221 CCCCCCCC\C=C\CCCCCCCCN Amb33329425 [0,0,0,0,0,0|1,0,0]=1 18 B18R0.221 CCCCCCCC\C=C\CCCCCCCCO Amb2778975 [0,0,0,0,0,0|0,0,0]=0 19 B18R0.221 CCCCCCC\C=C\CCCCCCCCCN Amb23453297 [0,0,0,0,0,0|1,0,2]=3 20 B18R0.221 CCCCC\C=C/C\C=C/CCCCCCCCBr Amb33719458 [0,0,0,0,0,0|1,0,2]=3 21 B18R0.221 CCCCC\C=C/C\C=C/CCCCCCCCO Amb20240595 [0,0,0,0,0,0|0,0,2]=2 22 B18R0.221 CCCCC\C=C\C\C=C\CCCCCCCCBr Amb22346840 [0,0,0,0,0,0|1,0,2]=3 23 B18R0.221 CCCCC\C=C\C\C=C\CCCCCCCCO Amb33987739 [0,0,0,0,0,0|0,0,2]=2 24 B18R0.221 CCCC\C=C/CCCCCCCCCCCCO Amb22740014 [0,0,0,0,0,0|0,0,4]=4 25 B18R0.221 ClCCCCCCCCCCCCCCCCCCl Amb22641810 [0,0,0,0,0,0|2,0,2]=4 26 B17R0.117 BrCCCCCCCCCCCCCCCCBr Amb22388776 [1,0,0,0,0,0|2,0,1]=4 27 B17R0.117 CCCCCCCCC#CCCCCCCCC Amb22002152 [1,0,0,0,0,0|0,0,2]=3 28 B17R0.117 CCCCCCCCCCCCCCCCCBr Amb6366528 [1,0,0,0,0,0|1,0,1]=3 29 B17R0.117 CCCCCCCCCCCCCCCCCN Amb17674227 [1,0,0,0,0,0|1,0,1]=3 30 B17R0.117 CCCCCCCCCCCCCCCCCO Amb8514599 [1,0,0,0,0,0|0,0,1]=2 31 B17R0.117 CCCCCCCCCCCCCCCCNC Amb9787069 [1,0,0,0,0,0|1,0,2]=4 32 B17R0.117 CCCCCCCCCCCCCCNCCO Amb9787071 [1,0,0,0,0,0|1,0,1]=3 33 B17R0.117 CCCCCCCCCCCCCCOCCO Amb9787186 [1,0,0,0,0,0|1,0,1]=3 34 B17R0.117 CCCCCCCCOCCOCCOCCO Amb9787113 [1,0,0,0,0,0|3,0,0]=4 35 B17R0.117 CCCCCCCCSSCCCCCCCC Amb8504105 [1,0,0,0,0,0|2,0,0]=3 36 B17R0.117 OCCCCCCCC#CCCCCCCCO Amb22641813 [1,0,0,0,0,0|1,0,2]=4 37 B17R0.117 OCCCCCCCCCCCCCCCCBr Amb2694730 [1,0,0,0,0,0|1,0,1]=3 38 B17R0.117 OCCCCCCCCCCCCCCCCO Amb21936051 [1,0,0,0,0,0|1,0,1]=3 39 B17R0.117 OCCCCCCCCCCCCCCCCS Amb2447019 [1,0,0,0,0,0|1,0,1]=3 40 B17R0.117 OCCCCCCC\C=C/CCCCCCCO Amb22641808 [1,0,0,0,0,0|1,0,0]=2 41 B19R0.36 BrCCCCCCCCCCCCCCCCCCBr Amb22350564 [0,1,0,0,0,0|1,0,2]=4 42 B19R0.36 CCCCCCCCCCCCCCCCCCCN Amb22729932 [0,1,0,0,0,0|1,0,2]=4 43 B19R0.36 CCCCCCCCCCCCCCCCCCCO Amb9828837 [0,1,0,0,0,0|0,0,2]=3 44 B19R0.36 CCCCCCCCCCCCCCCCCCNC Amb6456605 [0,1,0,0,0,0|1,0,2]=4 45 B19R0.36 CCCCCCCCCCCCCCCCNCCO Amb9787073 [0,1,0,0,0,0|0,0,2]=3 46 B19R0.36 CCCCCCCCCCCCCCCC[NH2+]CCO Amb9787076 [0,1,0,0,0,0|0,0,2]=3 47 B19R0.36 ClCCCCCCCCCCCCCCCCCCCl Amb22641806 [0,1,0,0,0,0|1,0,2]=4 48 B19R0.36 N#CCCCCCCC\C=C/CCCCCCCC#N Amb22641584 [0,1,0,0,0,0|1,0,2]=4 49 B19R0.36 OCCCCCCCCC#CCCCCCCCCO Amb28464052 [0,1,0,0,0,0|0,0,2]=3 50 B19R0.36 OCCCCCCCCCCCCCCCCCCO Amb17672295 [0,1,0,0,0,0|0,0,2]=3 51 B19R0.36 OCCCCCCCC\C=C/CCCCCCCCO Amb21928952 [0,1,0,0,0,0|0,0,0]=1 52 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O Amb2708782 [0,1,0,0,0,0|0,0,3]=4 53 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O Amb34195662 [0,1,0,0,0,0|0,0,3]=4 54 B19R0.149 CCCCCCCCCCCCCCCCCC(C)N Amb21953726 [0,1,0,0,0,0|1,0,2]=4 55 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O Amb22432561 [0,1,0,0,0,0|0,0,1]=2 56 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O Amb6600107 [0,1,0,0,0,0|0,0,1]=2 57 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)[O-] Amb19960036 [0,1,0,0,0,0|0,0,2]=3 58 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)[O-] Amb8514496 [0,1,0,0,0,0|0,0,2]=3 59 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(N)=O Amb17618835 [0,1,0,0,0,0|0,0,2]=3 60 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)Cl Amb20001478 [0,1,0,0,0,0|0,0,2]=3 61 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)O Amb33987863 [0,1,0,0,0,0|0,0,1]=2 62 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)O Amb7809233 [0,1,0,0,0,0|0,0,1]=2 63 B19R0.149 CCCCC\C=C/C\C=C/CCCCCCCC(=O)O Amb6307468 [0,1,0,0,0,0|0,0,3]=4 64 B19R0.149 CCCCC\C=C\C\C=C\CCCCCCCC(=O)O Amb33961505 [0,1,0,0,0,0|0,0,3]=4 65 B19R0.26208 CCCCCCCCCC(=O)CCCCCCCCC Amb6297205 [0,1,0,0,0,0|1,0,1]=3 66 B16R0.303 CCCCCCCCC#CCCCCCCO Amb2721481 [2,0,0,0,0,0|0,0,2]=4 67 B16R0.303 CCCCCCCCCCCCCCCC#N Amb33921986 [2,0,0,0,0,0|1,0,1]=4 68 B16R0.303 CCCCCCCCCCCCCCCC=O Amb6600126 [2,0,0,0,0,0|0,0,2]=4 69 B16R0.303 CCCCCCCCCCCCCCCCBr Amb6366441 [2,0,0,0,0,0|1,0,0]=3 70 B16R0.303 CCCCCCCCCCCCCCCCCl Amb8514668 [2,0,0,0,0,0|1,0,0]=3 71 B16R0.303 CCCCCCCCCCCCCCCCN Amb751923 [2,0,0,0,0,0|1,0,0]=3 72 B16R0.303 CCCCCCCCCCCCCCCCO Amb6354576 [2,0,0,0,0,0|0,0,0]=2 73 B16R0.303 CCCCCCCCCCCCCCCCS Amb8513184 [2,0,0,0,0,0|0,1,0]=3 74 B16R0.303 CCCCCCCCCCCCNCCCN Amb16234107 [2,0,0,0,0,0|2,0,0]=4 75 B16R0.303 CCCCCCCCCCCCOCCCN Amb2780371 [2,0,0,0,0,0|2,0,0]=4 76 B16R0.303 CCCCCCCCNCCCCCCCC Amb8513151 [2,0,0,0,0,0|1,0,0]=3 77 B16R0.303 CCCCCCCCOCCCCCCCC Amb9787158 [2,0,0,0,0,0|1,0,0]=3 78 B16R0.303 CCCCCCCCSCCCCCCCC Amb9787326 [2,0,0,0,0,0|1,0,0]=3 79 B16R0.303 OCCCCCCCCCCCCCCCBr Amb1818124 [2,0,0,0,0,0|1,0,0]=3 80 B18R0.176 CC(C)CCCCCCCCCCCCCCCO Amb22348069 [1,1,0,0,0,0|0,0,1]=3 81 B18R0.176 CCCCCCCCCCCCCCCCC(=O)O Amb8515709 [1,1,0,0,0,0|0,0,2]=4 82 B18R0.11621 CCCCCCCCCC(=O)CCCCCCCC Amb4008514 [1,1,0,0,0,0|0,0,1]=3 83 B20R0.2932 C=COCCCCCCCCCCCCCCCCCC Amb22166818 [0,2,0,0,0,0|0,0,2]=4 84 B20R0.2932 CCCCCCCCCCCCCCCCCCCCO Amb33779545 [0,2,0,0,0,0|0,0,2]=4 85 B20R0.2932 CCCCCCCCCCCCCCCCCCCCO Amb8514509 [0,2,0,0,0,0|0,0,2]=4 86 B20R0.2932 CCCCCCCCCCCCCCCCOCCCO Amb22236126 [0,2,0,0,0,0|0,0,2]=4 87 B20R0.2932 CCCCCCCCCCCCCCOCCOCCO Amb22350712 [0,2,0,0,0,0|0,0,2]=4 88 B20R0.3034 CCCCCCCC\C=C/CCCCCCCC(=O)OC Amb8516707 [0,2,0,0,0,0|0,0,1]=3 89 B20R0.3034 CCCCCCCC\C=C\CCCCCCCC(=O)OC Amb4379349 [0,2,0,0,0,0|0,0,1]=3 90 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)O Amb8514349 [0,2,0,0,0,0|0,0,2]=4 91 B20R0.31940 CCCCCCCCCCCCCCCCNCC(C)O Amb9787061 [0,2,0,0,0,0|0,0,2]=4 92 B20R0.31940 CCCCCCCC\C=C/CCCCCCCCN(C)C Amb15692635 [0,2,0,0,0,0|1,0,0]=3 93 B20R0.31962 CCCCCCCCCOC(=O)CCCCCCCCC Amb33986325 [0,2,0,0,0,0|1,0,1]=4 94 B20R0.112 CCCCCCCCCCCCCCCC(O)C(N)CO Amb22232383 [0,2,0,0,0,0|0,0,2]=4 95 B20R0.68 CCCCCCCCC(=O)CCCCCCCCC(=O)O Amb5718338 [0,2,0,0,0,0|0,0,2]=4 96 B20R0.68 CCCCCCCCC(=O)OCCCCCCCC(C)C Amb22002345 [0,2,0,0,0,0|2,0,0]=4 97 B20R0.90 CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O Amb22348318 [0,2,0,0,0,0|0,0,1]=3 98 B20R0.90 CCCCCC[C@@H](O)C\C=C\CCCCCCCC(=O)O Amb34915173 [0,2,0,0,0,0|0,0,1]=3 99 B18R1.1261 CCCCCCCCCCCCC1CCCCC1 Amb19929398 [1,0,0,1,0,0|0,0,2]=4 100 B18R1.11660 C1CCCCNCCCCCCCCNCCC1 Amb17597042 [1,0,0,1,0,0|2,0,0]=4