0 B18R0.221 C=CCCCCCCCCCCCCCCCC=C Amb22641572 [0,0,0,0,0,0|1,0,2]=3 1 B18R0.221 C=COCCCCCCCCCCCCCCCC Amb4008342 [0,0,0,0,0,0|2,0,0]=2 2 B18R0.221 CCCCCCCCCCCCCCCCCC=O Amb17673738 [0,0,0,0,0,0|0,0,0]=0 3 B18R0.221 CCCCCCCCCCCCCCCCCCBr Amb6366438 [0,0,0,0,0,0|1,0,1]=2 4 B18R0.221 CCCCCCCCCCCCCCCCCCCl Amb6641641 [0,0,0,0,0,0|1,0,1]=2 5 B18R0.221 CCCCCCCCCCCCCCCCCCI Amb2720795 [0,0,0,0,0,0|1,0,1]=2 6 B18R0.221 CCCCCCCCCCCCCCCCCCN Amb6364761 [0,0,0,0,0,0|1,0,1]=2 7 B18R0.221 CCCCCCCCCCCCCCCCCCO Amb8396381 [0,0,0,0,0,0|0,0,2]=2 8 B18R0.221 CCCCCCCCCCCCCCCCCCS Amb8516241 [0,0,0,0,0,0|0,1,1]=2 9 B18R0.221 CCCCCCCCCCCCCCCCN=C=S Amb2688662 [0,0,0,0,0,0|1,1,1]=3 10 B18R0.221 CCCCCCCCCCCCCCCCSCC Amb9787603 [0,0,0,0,0,0|2,0,1]=3 11 B18R0.221 CCCCCCCCCCCCCCC\C=C\C=O Amb17618788 [0,0,0,0,0,0|0,0,2]=2 12 B18R0.221 CCCCCCCCCCCCCCC\C=C\CO Amb24053094 [0,0,0,0,0,0|0,0,4]=4 13 B18R0.221 CCCCCCCCCCCCOCCOCCCl Amb9787358 [0,0,0,0,0,0|3,0,1]=4 14 B18R0.221 CCCCCCCCCCCCOCCOCCO Amb8517070 [0,0,0,0,0,0|2,0,2]=4 15 B18R0.221 CCCCCCCCCCCCSCCOCCO Amb9786092 [0,0,0,0,0,0|2,0,2]=4 16 B18R0.221 CCCCCCCCCNCCCCCCCCC Amb15740839 [0,0,0,0,0,0|2,0,1]=3 17 B18R0.221 CCCCCCCCCNCCCCCCCCC Amb2687654 [0,0,0,0,0,0|2,0,1]=3 18 B18R0.221 CCCCCCCCCSCCCCCCCCC Amb6366450 [0,0,0,0,0,0|2,0,1]=3 19 B18R0.221 CCCCCCCC\C=C/CCCCCCCCO Amb8513278 [0,0,0,0,0,0|0,0,4]=4 20 B18R0.221 CCCCCCCC\C=C\CCCCCCCCN Amb33329353 [0,0,0,0,0,0|1,0,3]=4 21 B18R0.221 CCCCCCCC\C=C\CCCCCCCCN Amb33329422 [0,0,0,0,0,0|1,0,3]=4 22 B18R0.221 CCCCCCCC\C=C\CCCCCCCCN Amb33329425 [0,0,0,0,0,0|1,0,3]=4 23 B18R0.221 CCCCCCCC\C=C\CCCCCCCCO Amb2778975 [0,0,0,0,0,0|0,0,4]=4 24 B18R0.221 CCCCCCC\C=C\CCCCCCCCCN Amb23453297 [0,0,0,0,0,0|1,0,3]=4 25 B18R0.221 CCCC\C=C/CCCCCCCCCCCCO Amb22740014 [0,0,0,0,0,0|0,0,4]=4 26 B18R0.221 CCCC\C=C\CCCCCCCCC\C=C\C=O Amb24118026 [0,0,0,0,0,0|0,0,4]=4 27 B18R0.221 ClCCCCCCCCCCCCCCCCCCl Amb22641810 [0,0,0,0,0,0|2,0,1]=3 28 B17R0.117 BrCCCCCCCCCCCCCCCCBr Amb22388776 [1,0,0,0,0,0|2,0,0]=3 29 B17R0.117 C=CCCCCCCCCCCCCCCC=C Amb22641571 [1,0,0,0,0,0|0,0,3]=4 30 B17R0.117 CCCCCCCCC#CCCCCCCCC Amb22002152 [1,0,0,0,0,0|0,0,3]=4 31 B17R0.117 CCCCCCCCCCCCCCCCCBr Amb6366528 [1,0,0,0,0,0|1,0,0]=2 32 B17R0.117 CCCCCCCCCCCCCCCCCN Amb17674227 [1,0,0,0,0,0|1,0,0]=2 33 B17R0.117 CCCCCCCCCCCCCCCCCO Amb8514599 [1,0,0,0,0,0|0,0,1]=2 34 B17R0.117 CCCCCCCCCCCCCCCCNC Amb9787069 [1,0,0,0,0,0|1,0,1]=3 35 B17R0.117 CCCCCCCCCCCCCCNCCO Amb9787071 [1,0,0,0,0,0|1,0,1]=3 36 B17R0.117 CCCCCCCCCCCCCCOCCO Amb9787186 [1,0,0,0,0,0|1,0,1]=3 37 B17R0.117 CCCCCCCCSSCCCCCCCC Amb8504105 [1,0,0,0,0,0|2,0,1]=4 38 B17R0.117 OCCCCCCCCCCCCCCCCBr Amb2694730 [1,0,0,0,0,0|1,0,1]=3 39 B17R0.117 OCCCCCCCCCCCCCCCCO Amb21936051 [1,0,0,0,0,0|1,0,1]=3 40 B17R0.117 OCCCCCCCCCCCCCCCCS Amb2447019 [1,0,0,0,0,0|1,0,1]=3 41 B19R0.36 BrCCCCCCCCCCCCCCCCCCBr Amb22350564 [0,1,0,0,0,0|1,0,1]=3 42 B19R0.36 CCCCCCCCCCCCCCCCCCCN Amb22729932 [0,1,0,0,0,0|1,0,1]=3 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|1,0,1]=3 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|1,0,1]=3 48 B19R0.36 OCCCCCCCCCCCCCCCCCCO Amb17672295 [0,1,0,0,0,0|0,0,2]=3 49 B19R0.148 CCCCCCCCCCCCCCCCC(=O)OC Amb9825438 [0,1,0,0,0,0|2,0,1]=4 50 B19R0.149 C#CCCCCCCCCCCCCCCCC(=O)O Amb19930518 [0,1,0,0,0,0|0,0,2]=3 51 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)Cl Amb16232724 [0,1,0,0,0,0|0,0,0]=1 52 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O Amb2708782 [0,1,0,0,0,0|0,0,0]=1 53 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O Amb34195662 [0,1,0,0,0,0|0,0,0]=1 54 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb20246452 [0,1,0,0,0,0|0,0,0]=1 55 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb21962914 [0,1,0,0,0,0|0,0,0]=1 56 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb22276139 [0,1,0,0,0,0|0,0,0]=1 57 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb6366566 [0,1,0,0,0,0|0,0,0]=1 58 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb8516681 [0,1,0,0,0,0|0,0,0]=1 59 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb8517289 [0,1,0,0,0,0|0,0,0]=1 60 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb9787727 [0,1,0,0,0,0|0,0,0]=1 61 B19R0.149 CCCCCCCCCCCCCCCCCC(C)=O Amb6366421 [0,1,0,0,0,0|0,0,0]=1 62 B19R0.149 CCCCCCCCCCCCCCCCCC(C)N Amb21953726 [0,1,0,0,0,0|1,0,1]=3 63 B19R0.149 CCCCCCCCCCCCCCCCNC(C)=O Amb3734342 [0,1,0,0,0,0|1,0,0]=2 64 B19R0.149 CCCCCCCCCCCCCCCCOC(=O)Cl Amb19944676 [0,1,0,0,0,0|1,0,0]=2 65 B19R0.149 CCCCCCCCCCCCCCCCOC(C)=O Amb9787518 [0,1,0,0,0,0|1,0,0]=2 66 B19R0.149 CCCCCCCCCCC\C=C\CCCCC(=O)O Amb22732392 [0,1,0,0,0,0|0,0,2]=3 67 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O Amb22432561 [0,1,0,0,0,0|0,0,2]=3 68 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O Amb6600107 [0,1,0,0,0,0|0,0,2]=3 69 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)[O-] Amb19960036 [0,1,0,0,0,0|0,0,2]=3 70 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)[O-] Amb8514496 [0,1,0,0,0,0|0,0,2]=3 71 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(N)=O Amb17618835 [0,1,0,0,0,0|0,0,2]=3 72 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)Cl Amb20001478 [0,1,0,0,0,0|0,0,2]=3 73 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)O Amb33987863 [0,1,0,0,0,0|0,0,2]=3 74 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)O Amb7809233 [0,1,0,0,0,0|0,0,2]=3 75 B19R0.149 CCCCCC\C=C\CCCCCCCCCC(=O)O Amb6297192 [0,1,0,0,0,0|0,0,2]=3 76 B19R0.149 CCCC\C=C/CCCCCCCCCCOC(C)=O Amb13883680 [0,1,0,0,0,0|1,0,2]=4 77 B19R0.149 O=C(O)CCCCCCCCCCCCCCCCBr Amb19887564 [0,1,0,0,0,0|1,0,0]=2 78 B19R0.149 [N-]=[N+]=NCCCCCCCCCCCCCCC(=O)O Amb34912546 [0,1,0,0,0,0|3,0,0]=4 79 B19R0.26208 CCCCCCCCCC(=O)CCCCCCCCC Amb6297205 [0,1,0,0,0,0|1,0,2]=4 80 B19R1.275 CCCCCCCCCCCCNC1CCCCC1 Amb9787052 [0,0,0,1,0,0|2,0,1]=4 81 B19R1.3745 CCCCCCCCCCCCCCN1CCCC1 Amb4008151 [0,0,0,1,0,0|2,0,1]=4 82 B16R0.303 CCCCCCCCCCCCCCCC#N Amb33921986 [2,0,0,0,0,0|1,0,1]=4 83 B16R0.303 CCCCCCCCCCCCCCCC=O Amb6600126 [2,0,0,0,0,0|0,0,0]=2 84 B16R0.303 CCCCCCCCCCCCCCCCBr Amb6366441 [2,0,0,0,0,0|1,0,0]=3 85 B16R0.303 CCCCCCCCCCCCCCCCCl Amb8514668 [2,0,0,0,0,0|1,0,0]=3 86 B16R0.303 CCCCCCCCCCCCCCCCN Amb751923 [2,0,0,0,0,0|1,0,0]=3 87 B16R0.303 CCCCCCCCCCCCCCCCO Amb6354576 [2,0,0,0,0,0|0,0,1]=3 88 B16R0.303 CCCCCCCCCCCCCCCCS Amb8513184 [2,0,0,0,0,0|0,1,0]=3 89 B16R0.303 CCCCCCCCCCCCCCN=C=O Amb10070640 [2,0,0,0,0,0|1,0,1]=4 90 B16R0.303 CCCCCCCCCCCCNCCCN Amb16234107 [2,0,0,0,0,0|2,0,0]=4 91 B16R0.303 CCCCCCCCCCCCOCCCN Amb2780371 [2,0,0,0,0,0|2,0,0]=4 92 B16R0.303 CCCCCCCCNCCCCCCCC Amb8513151 [2,0,0,0,0,0|1,0,0]=3 93 B16R0.303 CCCCCCCCOCCCCCCCC Amb9787158 [2,0,0,0,0,0|1,0,0]=3 94 B16R0.303 CCCCCCCCSCCCCCCCC Amb9787326 [2,0,0,0,0,0|1,0,0]=3 95 B16R0.303 CCCC\C=C/CCCCCCCCCC=O Amb10807576 [2,0,0,0,0,0|0,0,2]=4 96 B16R0.303 CCCC\C=C\CCCCCCCCCC=O Amb9134745 [2,0,0,0,0,0|0,0,2]=4 97 B16R0.303 OCCCCCCCCCCCCCCCBr Amb1818124 [2,0,0,0,0,0|1,0,1]=4 98 B18R0.176 CC(C)CCCCCCCCCCCCCCCO Amb22348069 [1,1,0,0,0,0|0,0,1]=3 99 B18R0.176 CCCCCCCCCCCCCCCCC(=O)Cl Amb20672053 [1,1,0,0,0,0|0,0,0]=2 100 B18R0.176 CCCCCCCCCCCCCCCCC(=O)O Amb8515709 [1,1,0,0,0,0|0,0,0]=2 101 B18R0.176 CCCCCCCCCCCCCCCCC(=O)[O-] Amb22728751 [1,1,0,0,0,0|0,0,0]=2 102 B18R0.176 CCCCCCCCCCCCCCCNC(C)=O Amb31031069 [1,1,0,0,0,0|1,0,0]=3 103 B18R0.176 CCCCCCCCCCCCCCSCC(=O)O Amb8390847 [1,1,0,0,0,0|1,0,0]=3 104 B18R0.176 O=C(O)CCCCCCCCCCCCCCCBr Amb9788803 [1,1,0,0,0,0|1,0,0]=3 105 B18R0.176 O=C(O)CCCCCCCCCCCCCCCO Amb2701869 [1,1,0,0,0,0|1,0,0]=3 106 B18R0.3155 CCCCCCCCCCCCCC(=O)CCCC Amb22359694 [1,1,0,0,0,0|0,0,2]=4 107 B18R0.11621 CCCCCCCCCC(=O)CCCCCCCC Amb4008514 [1,1,0,0,0,0|0,0,2]=4 108 B20R0.2932 C=COCCCCCCCCCCCCCCCCCC Amb22166818 [0,2,0,0,0,0|1,0,0]=3 109 B20R0.2932 CCCCCCCCCCCCCCCCCCCC=O Amb31276940 [0,2,0,0,0,0|0,0,0]=2 110 B20R0.2932 CCCCCCCCCCCCCCCCCCCCBr Amb6366539 [0,2,0,0,0,0|1,0,1]=4 111 B20R0.2932 CCCCCCCCCCCCCCCCCCCCC Amb8516164 [0,2,0,0,0,0|1,0,1]=4 112 B20R0.2932 CCCCCCCCCCCCCCCCCCCCCl Amb9787516 [0,2,0,0,0,0|1,0,1]=4 113 B20R0.2932 CCCCCCCCCCCCCCCCCCCCN Amb21856094 [0,2,0,0,0,0|1,0,1]=4 114 B20R0.2932 CCCCCCCCCCCCCCCCCCCCO Amb33779545 [0,2,0,0,0,0|0,0,2]=4 115 B20R0.2932 CCCCCCCCCCCCCCCCCCCCO Amb8514509 [0,2,0,0,0,0|0,0,2]=4 116 B20R0.2932 CCCCCCCCCCCCCCCCCCN=C=S Amb8516738 [0,2,0,0,0,0|0,1,1]=4 117 B20R0.2932 CCCCCCCCCCCCCCCCCCNC=O Amb22347045 [0,2,0,0,0,0|0,0,0]=2 118 B20R0.2932 CCCCCCCCCCCCCCCCNCCCC Amb9787050 [0,2,0,0,0,0|1,0,1]=4 119 B20R0.2932 CCCCCCCCCCCCCCCCNCCCN Amb20171946 [0,2,0,0,0,0|1,0,1]=4 120 B20R0.2932 CCCCCCCCCCCCCCCCOCCCO Amb22236126 [0,2,0,0,0,0|0,0,2]=4 121 B20R0.2932 CCCCCCCCCCCCCCOCCOCCO Amb22350712 [0,2,0,0,0,0|0,0,2]=4 122 B20R0.2932 CCCCCCCCCCNCCCCCCCCCC Amb29844640 [0,2,0,0,0,0|1,0,1]=4 123 B20R0.2932 CCCCCCCCCCNCCCCCCCCCC Amb9787063 [0,2,0,0,0,0|1,0,1]=4 124 B20R0.2932 CCCCCCCCCCSCCCCCCCCCC Amb6366254 [0,2,0,0,0,0|1,0,1]=4 125 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)CC Amb21618725 [0,2,0,0,0,0|0,0,0]=2 126 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)NC Amb7092027 [0,2,0,0,0,0|0,0,0]=2 127 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)OC Amb8517030 [0,2,0,0,0,0|0,0,0]=2 128 B20R0.3034 CCCCCCCCCCCCCCCCNC(=O)CBr Amb19958271 [0,2,0,0,0,0|1,0,0]=3 129 B20R0.3034 CCCCCCCCCCCCCCCCNC(=O)CCl Amb9787640 [0,2,0,0,0,0|1,0,0]=3 130 B20R0.3034 CCCCCCCCCCCCCCCCOC(=O)CC Amb33932535 [0,2,0,0,0,0|1,0,0]=3 131 B20R0.3034 CCCCCCCC\C=C/CCCCCCCC(=O)OC Amb8516707 [0,2,0,0,0,0|0,0,2]=4 132 B20R0.3034 CCCCCCCC\C=C\CCCCCCCC(=O)OC Amb4379349 [0,2,0,0,0,0|0,0,2]=4 133 B20R0.3034 CCCCCC\C=C/CCCCCCCCCC(=O)OC Amb6297210 [0,2,0,0,0,0|0,0,2]=4 134 B20R0.3034 COC(=O)CCCCCCCCCCCCCCCCBr Amb10071546 [0,2,0,0,0,0|1,0,0]=3 135 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)O Amb8514349 [0,2,0,0,0,0|0,0,0]=2 136 B20R0.31940 CCCCCCCCCCCCCCCCCCN(C)C Amb8386209 [0,2,0,0,0,0|1,0,1]=4 137 B20R0.31940 CCCCCCCCCCCCCCCCNCC(C)O Amb9787061 [0,2,0,0,0,0|0,0,2]=4 138 B20R0.112 CCCCCCCCCCCCCCCC(O)C(N)CO Amb22232383 [0,2,0,0,0,0|0,0,2]=4 139 B20R0.3037 CCCCCCCCCCCCCCCCC(Br)C(=O)O Amb6366311 [0,2,0,0,0,0|0,0,0]=2 140 B20R0.3037 CCCCCCCCCCCCCCCCC(O)C(=O)O Amb21520312 [0,2,0,0,0,0|0,0,0]=2 141 B20R0.26099 O=C(O)CCCCCCCCCCCCCCC(Cl)CCl Amb10071529 [0,2,0,0,0,0|1,0,0]=3 142 B20R0.68 CCCCCCCCC(=O)CCCCCCCCC(=O)O Amb5718338 [0,2,0,0,0,0|0,0,1]=3 143 B20R0.68 CCCCCCCCC(O)CCCCCCCCC(=O)O Amb5718337 [0,2,0,0,0,0|0,0,0]=2 144 B20R0.90 CCCCCCC(O)CCCCCCCCCCC(=O)O Amb8517578 [0,2,0,0,0,0|0,0,0]=2 145 B20R0.90 CCCCCCC(O)CCCCCCCCCCC(=O)[O-] Amb28974725 [0,2,0,0,0,0|0,0,0]=2 146 B20R0.90 CCCCCCC(O)CCCCCCCCCCC(N)=O Amb3987182 [0,2,0,0,0,0|0,0,0]=2 147 B20R0.90 CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O Amb22348318 [0,2,0,0,0,0|0,0,2]=4 148 B20R0.90 CCCCCC[C@@H](O)C\C=C\CCCCCCCC(=O)O Amb34915173 [0,2,0,0,0,0|0,0,2]=4 149 B20R0.17440 CCCCCCCCCC(O)CCCCCCCC(=O)O Amb5718340 [0,2,0,0,0,0|0,0,0]=2 150 B20R0.22238 CCCCCCCCCCCCC(O)CCCCC(=O)O Amb10810452 [0,2,0,0,0,0|0,0,0]=2 151 B20R0.32509 CCCCCCCCCCCCCCCCOP(=O)(O)O Amb24118057 [0,2,0,0,0,0|2,0,0]=4 152 B20R0.9755 CCCCCCCCCCC(CN)CCCCCCCC Amb22493820 [0,2,0,0,0,0|1,0,1]=4 153 B20R0.9755 CCCCCCCCCCC(CO)CCCCCCCC Amb22002284 [0,2,0,0,0,0|1,0,1]=4 154 B18R1.1261 CCCCCCCCCCCCC1CCCCC1 Amb19929398 [1,0,0,1,0,0|0,0,1]=3 155 B18R1.1261 CCCCCCCCCCCCN1CCCCC1 Amb9787489 [1,0,0,1,0,0|1,0,1]=4 156 B18R1.11660 C1CCCCNCCCCCCCCNCCC1 Amb17597042 [1,0,0,1,0,0|2,0,0]=4 157 B18R1.13791 O=C1CCCCCCCCCCOCCCCO1 Amb533440 [1,0,0,1,0,0|2,0,0]=4 158 B18R1.21916 CCCCCCCCCCCCN1CCCC1=O Amb8628772 [1,0,0,1,0,0|1,0,0]=3 159 B20R1.3310 CCCCCCCCCCCCCCN1CC=CCC1 Amb32428392 [0,1,0,1,0,0|1,0,1]=4 160 B20R1.3329 CCCCCCCCCCCCN1CCCCCC1=O Amb574449 [0,1,0,1,0,0|0,0,0]=2 161 B20R1.3309 CCCCCCCCCCCCCCC1CCC(=O)O1 Amb32405129 [0,1,0,1,0,0|0,0,0]=2