0 B13R0.54 CC(C)CCCCCCCCCCO HR105381 [0,0,0,0,0,0|3,0,1]=4 1 B13R0.54 CC(C)CCCCCCCCCCO HR112005 [0,0,0,0,0,0|3,0,1]=4 2 B13R0.54 CCCCCCCCCCCC(=O)O HR127301 [0,0,0,0,0,0|0,0,0]=0 3 B13R0.54 CCCCCCCCCCCC(=O)O HR130279 [0,0,0,0,0,0|0,0,0]=0 4 B13R0.54 CCCCCCCCCCCC(=O)[O-] HR101213 [0,0,0,0,0,0|0,0,1]=1 5 B13R0.54 CCCCCCCCCCCC(=O)[O-] HR101732 [0,0,0,0,0,0|0,0,1]=1 6 B13R0.54 CCCCCCCCCCCC(=O)[O-] HR110772 [0,0,0,0,0,0|0,0,1]=1 7 B13R0.54 CCCCCCCCCCCC(=O)[O-] HR123306 [0,0,0,0,0,0|0,0,1]=1 8 B13R0.54 CCCCCCCCCCCC(=O)[O-] HR134494 [0,0,0,0,0,0|0,0,1]=1 9 B13R0.54 CCCCCCCCCCCC(=O)[O-] HR138770 [0,0,0,0,0,0|0,0,1]=1 10 B13R0.54 CCCCCCCCCCCC(=O)[O-] HR145601 [0,0,0,0,0,0|0,0,1]=1 11 B13R0.54 CCCCCCCCCCCC(C)=O HR137937 [0,0,0,0,0,0|1,0,0]=1 12 B13R0.54 CCCCCCCCCCCC(C)O HR119004 [0,0,0,0,0,0|1,0,1]=2 13 B13R0.54 CCCCCCCCCCCC(N)=O HR139461 [0,0,0,0,0,0|1,0,0]=1 14 B13R0.54 CCCCCCCCCCOC(C)=O HR144588 [0,0,0,0,0,0|2,0,0]=2 15 B13R0.54 CCCCCCCCC\C=C\C(=O)O HR145698 [0,0,0,0,0,0|0,0,2]=2 16 B13R0.54 CCCCOCCOCCOC(C)=O HR132676 [0,0,0,0,0,0|4,0,0]=4 17 B13R0.54 NCCCCCCCCCCC(=O)O HR135586 [0,0,0,0,0,0|1,0,0]=1 18 B13R0.54 O=C(O)CCCCCCCCCCBr HR135855 [0,0,0,0,0,0|1,0,0]=1 19 B12R0.5 CCCCCCCCCCCC#N HR130787 [1,0,0,0,0,0|1,0,1]=3 20 B12R0.5 CCCCCCCCCCCCBr HR126999 [1,0,0,0,0,0|1,0,1]=3 21 B12R0.5 CCCCCCCCCCCCC HR137125 [1,0,0,0,0,0|1,0,1]=3 22 B12R0.5 CCCCCCCCCCCCCl HR124663 [1,0,0,0,0,0|1,0,1]=3 23 B12R0.5 CCCCCCCCCCCCN HR132072 [1,0,0,0,0,0|1,0,1]=3 24 B12R0.5 CCCCCCCCCCCCO HR130743 [1,0,0,0,0,0|0,0,1]=2 25 B12R0.5 CCCCCCCCCCCCO HR142921 [1,0,0,0,0,0|0,0,1]=2 26 B12R0.5 CCCCCCCCC\C=C\C=O HR128478 [1,0,0,0,0,0|0,0,2]=3 27 B12R0.5 CCCCCCNCCCCCC HR141193 [1,0,0,0,0,0|2,0,1]=4 28 B12R0.5 CCCCCCOCCCCCC HR144687 [1,0,0,0,0,0|2,0,1]=4 29 B12R0.5 CCCCCCOCCOCCO HR117238 [1,0,0,0,0,0|2,0,1]=4 30 B12R0.5 NCCCCCCCCCCCN HR100270 [1,0,0,0,0,0|2,0,1]=4 31 B12R0.5 OCCCCCCCCCCCBr HR116420 [1,0,0,0,0,0|1,0,1]=3 32 B12R0.5 OCCCCCCCCCCCO HR123963 [1,0,0,0,0,0|1,0,1]=3 33 B12R0.5 OCCCCCCCCCCCS HR128521 [1,0,0,0,0,0|1,0,1]=3 34 B12R0.234 C=CCCCCCCCCC(=O)Cl HR101878 [1,0,0,0,0,0|1,0,2]=4 35 B12R0.234 C=CCCCCCCCCC(=O)Cl HR144809 [1,0,0,0,0,0|1,0,2]=4 36 B12R0.234 C=CCCCCCCCCC(=O)O HR135063 [1,0,0,0,0,0|0,0,2]=3 37 B12R0.234 C=CCCCCCCCCC(=O)[O-] HR125768 [1,0,0,0,0,0|0,0,3]=4 38 B12R0.234 CC(=O)OCCCCCCCCBr HR116347 [1,0,0,0,0,0|3,0,0]=4 39 B12R0.234 CCCCCCCCCCB(O)O HR112887 [1,0,0,0,0,0|1,0,1]=3 40 B12R0.234 CCCCCCCCCCC(=O)Cl HR103738 [1,0,0,0,0,0|1,0,0]=2 41 B12R0.234 CCCCCCCCCCC(=O)O HR117809 [1,0,0,0,0,0|0,0,0]=1 42 B12R0.234 CCCCCCCCCCN(C)C HR128838 [1,0,0,0,0,0|3,0,0]=4 43 B12R0.234 CCCCCCCCCOC(C)=O HR141094 [1,0,0,0,0,0|2,0,0]=3 44 B12R0.234 CCCCCCC\C=C\CC(C)=O HR112059 [1,0,0,0,0,0|1,0,2]=4 45 B12R0.234 O=C(O)CCCCCCCCCBr HR123779 [1,0,0,0,0,0|1,0,0]=2 46 B12R0.234 O=C(O)CCCCCCCCCO HR124047 [1,0,0,0,0,0|1,0,0]=2 47 B12R0.234 O=C(O)\C=C\CCCCCCCO HR135287 [1,0,0,0,0,0|1,0,2]=4 48 B12R0.234 O=C(O)\C=C\CCCCCCCO HR136848 [1,0,0,0,0,0|1,0,2]=4 49 B14R0.68 O=C(O)CCCCCCCCCC(=O)O HR122099 [0,1,0,0,0,0|1,0,1]=3 50 B14R0.88 CCCCCCCCCCCS(=O)(=O)[O-] HR139532 [0,1,0,0,0,0|1,0,1]=3 51 B14R0.88 CCCCCCCCCCOS(=O)(=O)[O-] HR136880 [0,1,0,0,0,0|2,0,1]=4 52 B14R0.305 COC(=O)CCCCCCCCC(=O)[O-] HR138789 [0,1,0,0,0,0|1,0,2]=4 53 B14R0.337 C=CC(=O)OCCCCCCCCCC HR107849 [0,1,0,0,0,0|2,0,0]=3 54 B14R0.337 CCCCCCCCCCCC(=O)NN HR123481 [0,1,0,0,0,0|1,0,0]=2 55 B14R0.337 CCCCCCCCCCCC(=O)OC HR136855 [0,1,0,0,0,0|0,0,0]=1 56 B14R0.340 CCCCCCCCCCC(N)C(=O)O HR146220 [0,1,0,0,0,0|0,0,0]=1 57 B14R0.340 CCCCCCCCCCC(N)C(=O)O HR146221 [0,1,0,0,0,0|0,0,0]=1 58 B14R0.340 CCCCCCCCCCC(N)C(=O)O HR146222 [0,1,0,0,0,0|0,0,0]=1 59 B14R0.340 CCCCCCCCCCC(O)C(=O)O HR143633 [0,1,0,0,0,0|0,0,0]=1 60 B14R0.394 CCCCCCCCCCCCC(=O)O HR141487 [0,1,0,0,0,0|0,0,0]=1 61 B14R0.394 CCCCCCCCCCCCN(C)C HR124491 [0,1,0,0,0,0|3,0,0]=4 62 B14R0.394 NCCCCCCCCCCCC(=O)O HR103991 [0,1,0,0,0,0|0,0,0]=1 63 B14R1.122 CCCCCCCCC1CCC(=O)O1 HR131307 [0,0,0,1,0,0|0,0,0]=1 64 B14R1.122 CCCCCCCCC1OCC(C)O1 HR108784 [0,0,0,1,0,0|2,0,1]=4 65 B11R0.3 BrCCCCCCCCCCBr HR122947 [2,0,0,0,0,0|2,0,0]=4 66 B11R0.3 C#CCCCCCCCCCO HR109308 [2,0,0,0,0,0|0,0,2]=4 67 B11R0.3 C=CCCCCCCCCC=O HR122631 [2,0,0,0,0,0|0,0,2]=4 68 B11R0.3 C=CCCCCCCCCCBr HR106670 [2,0,0,0,0,0|1,0,1]=4 69 B11R0.3 C=CCCCCCCCCCC HR132651 [2,0,0,0,0,0|0,0,1]=3 70 B11R0.3 C=CCCCCCCCCCCl HR141276 [2,0,0,0,0,0|1,0,1]=4 71 B11R0.3 CCCCCCCCCCC=O HR139744 [2,0,0,0,0,0|0,0,0]=2 72 B11R0.3 CCCCCCCCCCCBr HR134996 [2,0,0,0,0,0|1,0,0]=3 73 B11R0.3 CCCCCCCCCCCC HR136868 [2,0,0,0,0,0|0,0,1]=3 74 B11R0.3 CCCCCCCCCCCCl HR113982 [2,0,0,0,0,0|1,0,0]=3 75 B11R0.3 CCCCCCCCCCCO HR142946 [2,0,0,0,0,0|0,0,0]=2 76 B11R0.3 CCCCCCCCCCCS HR121162 [2,0,0,0,0,0|0,1,0]=3 77 B11R0.3 CCCCCCCC\C=C\C=O HR113538 [2,0,0,0,0,0|0,0,2]=4 78 B11R0.3 CCCCCCCC\C=C\C=O HR127942 [2,0,0,0,0,0|0,0,2]=4 79 B11R0.3 CCCCCCCC\C=C\C=O HR145487 [2,0,0,0,0,0|0,0,2]=4 80 B11R0.3 ClCCCCCCCCCCCl HR128785 [2,0,0,0,0,0|2,0,0]=4 81 B11R0.3 ICCCCCCCCCCI HR145002 [2,0,0,0,0,0|2,0,0]=4 82 B11R0.3 NCCCCCCCCCCN HR123960 [2,0,0,0,0,0|2,0,0]=4 83 B11R0.3 OCCCCCCCCCCBr HR116370 [2,0,0,0,0,0|1,0,0]=3 84 B11R0.3 OCCCCCCCCCCO HR122374 [2,0,0,0,0,0|1,0,0]=3 85 B11R0.3 SCCCCCCCCCCS HR127207 [2,0,0,0,0,0|1,1,0]=4 86 B11R0.3 [CH2]CCCCCCCCCCC HR143124 [2,0,0,0,0,0|0,0,1]=3 87 B11R0.148 C=CCCCCCCCC(=O)O HR100560 [2,0,0,0,0,0|0,0,2]=4 88 B11R0.148 CCCCCCCCCB(O)O HR124303 [2,0,0,0,0,0|1,0,1]=4 89 B11R0.148 CCCCCCCCCC(=O)Cl HR134539 [2,0,0,0,0,0|1,0,0]=3 90 B11R0.148 CCCCCCCCCC(=O)O HR134532 [2,0,0,0,0,0|0,0,0]=2 91 B11R0.148 CCCCCCCCCC(C)=O HR122893 [2,0,0,0,0,0|1,0,0]=3 92 B11R0.148 CCCCCCCCCC(C)O HR138194 [2,0,0,0,0,0|1,0,1]=4 93 B11R0.148 CCCCCCCCOC(=O)Cl HR136604 [2,0,0,0,0,0|2,0,0]=4 94 B11R0.148 CCCCCCCCOC(C)=O HR128593 [2,0,0,0,0,0|2,0,0]=4 95 B11R0.148 CCCCCCCCSC(=O)Cl HR106031 [2,0,0,0,0,0|2,0,0]=4 96 B11R0.148 CCCC\C=C\CCCC(=O)O HR126775 [2,0,0,0,0,0|0,0,2]=4 97 B11R0.148 CCCC\C=C\CCCC(=O)O HR134811 [2,0,0,0,0,0|0,0,2]=4 98 B13R0.2 CCCCCCCCCC(O)CCO HR113572 [1,1,0,0,0,0|0,0,1]=3 99 B13R0.147 C=CC(O)CCCCCCCCCC LEXF01905 [1,1,0,0,0,0|1,0,0]=3 100 B13R0.147 CCCCCCCCCCC(O)CO HR100286 [1,1,0,0,0,0|0,0,1]=3 101 B13R0.336 BrCCCCCCCCCCCCBr HR104190 [1,1,0,0,0,0|1,0,1]=4 102 B13R0.336 C=CCCCCCCCCCCCC HR133198 [1,1,0,0,0,0|1,0,0]=3 103 B13R0.336 CCCCCCCCCCCCCBr HR139846 [1,1,0,0,0,0|1,0,1]=4 104 B13R0.336 CCCCCCCCCCCCCC HR100025 [1,1,0,0,0,0|1,0,1]=4 105 B13R0.336 CCCCCCCCCCCCCCl HR104301 [1,1,0,0,0,0|1,0,1]=4 106 B13R0.336 CCCCCCCCCCCCCN HR126284 [1,1,0,0,0,0|1,0,1]=4 107 B13R0.336 CCCCCCCCCCCCCO HR144881 [1,1,0,0,0,0|0,0,1]=3 108 B13R0.336 CCCCCCCCCCCCSC HR123992 [1,1,0,0,0,0|0,1,1]=4 109 B13R0.336 CCCCCCCCCC\C=C\C=O HR128213 [1,1,0,0,0,0|0,0,1]=3 110 B13R0.336 NCCCCCCCCCCCCN HR138454 [1,1,0,0,0,0|1,0,1]=4 111 B13R0.336 OCCCCCCCCCCCCBr HR116101 [1,1,0,0,0,0|0,0,1]=3 112 B13R0.336 OCCCCCCCCCCCCO HR137940 [1,1,0,0,0,0|0,0,1]=3 113 B13R0.154 CCCCCCCC(=O)NCC(=O)O HR107840 [1,1,0,0,0,0|1,0,1]=4 114 B13R0.179 O=C(O)CCCCCCCCC(=O)O HR115334 [1,1,0,0,0,0|1,0,1]=4 115 B13R0.179 O=C(O)CCCCCCCCC(=O)O HR127424 [1,1,0,0,0,0|1,0,1]=4 116 B13R0.179 O=C(O)CCCCCCCCC(=O)O HR136307 [1,1,0,0,0,0|1,0,1]=4 117 B13R0.179 O=C([O-])CCCCCCCCC(=O)O HR111169 [1,1,0,0,0,0|1,0,1]=4 118 B13R0.202 COC(=O)CCCCCCCC(=O)O HR148820 [1,1,0,0,0,0|1,0,1]=4 119 B13R0.280 CCCCCCCCCCP(=O)(O)O HR108277 [1,1,0,0,0,0|1,0,0]=3 120 B13R0.280 CCCCCCCCCCS(=O)(=O)[O-] HR117255 [1,1,0,0,0,0|1,0,1]=4 121 B15R0.2662 CS(=O)(=O)CCCCCCCCCC(N)=O HR109331 [0,2,0,0,0,0|2,0,0]=4 122 B15R0.252 CCCCCCCCCCCCP(=O)(O)O HR142470 [0,2,0,0,0,0|1,0,0]=3 123 B15R0.252 CCCCCCCCCCCCS(=O)(=O)Cl HR124951 [0,2,0,0,0,0|1,0,1]=4 124 B15R0.252 CCCCCCCCCCCCS(=O)(=O)O HR141299 [0,2,0,0,0,0|1,0,0]=3 125 B15R0.252 CCCCCCCCCCCCS(=O)(=O)[O-] HR125821 [0,2,0,0,0,0|1,0,1]=4 126 B15R0.111 CCOC(=O)CCCCCCCCC(=O)O HR122439 [0,2,0,0,0,0|0,0,1]=3 127 B15R0.172 COC(=O)CCCCCCCCC(=O)OC HR133395 [0,2,0,0,0,0|1,0,1]=4 128 B15R0.81 CCCCCCCCCCCCC(O)CO HR113071 [0,2,0,0,0,0|0,0,2]=4 129 B15R0.84 C=C(C)C(=O)OCCCCCCCCCC HR114746 [0,2,0,0,0,0|2,0,0]=4 130 B15R0.84 CCCCCCCCCCCC(=O)N(C)C HR127752 [0,2,0,0,0,0|1,0,0]=3 131 B15R0.366 C=COC(=O)CCCCCCCCCCC HR145526 [0,2,0,0,0,0|0,0,0]=2 132 B15R0.366 CCCCCCCCCCCC(=O)OCC HR128383 [0,2,0,0,0,0|0,0,0]=2 133 B15R0.164 CCCCCCCCCCCCCC(=O)O HR122478 [0,2,0,0,0,0|0,0,0]=2 134 B15R0.164 CCCCCCCCCCCCCC(=O)[O-] HR120147 [0,2,0,0,0,0|0,0,1]=3 135 B15R0.164 CCCCCCCCCCCCCC(=O)[O-] HR120467 [0,2,0,0,0,0|0,0,1]=3 136 B15R0.164 CCCCCCCCCCCCCC(C)=O HR117964 [0,2,0,0,0,0|1,0,0]=3 137 B15R0.164 CCCCCCCCCCCCNC(=N)N HR129015 [0,2,0,0,0,0|2,0,0]=4 138 B15R0.164 CCCCCCCCCCCCNC(=N)N HR144803 [0,2,0,0,0,0|2,0,0]=4 139 B15R0.164 CCCCCCCCCCCCOC(=O)Cl HR124177 [0,2,0,0,0,0|1,0,0]=3 140 B15R0.164 CCCCCCCCCCCOCC(=O)O HR148875 [0,2,0,0,0,0|0,0,0]=2 141 B15R0.164 CCC\C=C\CCCCCCCOC(C)=O HR140540 [0,2,0,0,0,0|1,0,1]=4 142 B15R0.222 O=C(O)CCCCCCCCCCC(=O)O HR104661 [0,2,0,0,0,0|0,0,1]=3 143 B15R0.222 O=C(O)CCCCCCCCCCC(=O)O HR138895 [0,2,0,0,0,0|0,0,1]=3 144 B13R1.279 NC1CCCCCCCCCCC1 HR141104 [1,0,0,1,0,0|1,0,1]=4 145 B13R1.279 O=C1CCCCCCCCCCC1 HR142951 [1,0,0,1,0,0|0,0,0]=2 146 B13R1.279 OC1CCCCCCCCCCC1 HR100123 [1,0,0,1,0,0|0,0,1]=3 147 B13R1.654 CCCCCCCC1CCCC1=O HR139354 [1,0,0,1,0,0|0,0,0]=2 148 B13R1.659 CCCCCCCCCCC1CO1 HR142181 [1,0,0,1,0,0|0,0,1]=3 149 B13R1.27 CCCCCCCC1CCC(=O)O1 HR128195 [1,0,0,1,0,0|0,0,0]=2 150 B13R1.27 CCCCCCCC1CCC(=O)O1 HR137523 [1,0,0,1,0,0|0,0,0]=2 151 B15R1.34 CCCCCCCCCC1CCC(=O)O1 HR114905 [0,1,0,1,0,0|0,0,0]=2 152 B15R1.1188 CCCCCC1COCCC1OC(C)=O HR133715 [0,1,0,1,0,0|2,0,0]=4 153 B15R2.1668 CC(=O)OC1CCC2CCCCC2C1 HR101699 [0,0,0,2,0,0|2,0,0]=4