0 B8R0.28 CC(=O)CCC=C(C)C D77716 [0,0,0,0,0,0|1,0,2]=3 1 B8R0.28 CC(=O)CCCC(=O)O TD8115 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.28 CC(=O)CCCC(C)C D81757 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.28 CC(=O)CCOC(C)=O D84229 [0,0,0,0,0,0|1,0,1]=2 4 B8R0.28 CC(=O)NCCC(=O)O 50398 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.28 CC(=O)OCCN(C)C D88355 [0,0,0,0,0,0|1,0,0]=1 6 B8R0.28 CC(=O)OCOC(C)=O C16112 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.28 CC(=O)SCCC(=O)O N12196 [0,0,0,0,0,0|2,1,1]=4 8 B8R0.28 CC(=O)\C=C\C=C(C)C 74345 [0,0,0,0,0,0|1,0,3]=4 9 B8R0.28 CC(C)CNCC(C)C D89689 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.28 CC(C)COCC(=O)O D79193 [0,0,0,0,0,0|3,0,0]=3 11 B8R0.28 CN(C)CCCC(=O)O F14882 [0,0,0,0,0,0|3,0,0]=3 12 B8R0.28 CN(C)CCCN(C)C F20303 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.28 CN(C)CCSC(=N)N D89694 [0,0,0,0,0,0|3,1,0]=4 14 B8R0.28 CN(C)C\C=C\C(=O)O 23615 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.4 C=CCCOC(C)=O 74074 [1,0,0,0,0,0|0,0,2]=3 16 B7R0.4 CC(=O)CCCC#N D91224 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.4 CC(=O)CCCCCl D89394 [1,0,0,0,0,0|2,0,0]=3 18 B7R0.4 CC(=O)OCCCCl 22019 [1,0,0,0,0,0|1,0,0]=2 19 B7R0.4 CC(=O)SCCCO D86667 [1,0,0,0,0,0|1,1,0]=3 20 B7R0.4 CC(C)CCCCO D94723 [1,0,0,0,0,0|1,0,2]=4 21 B7R0.4 CCCCCC(=O)[O-] D82015 [1,0,0,0,0,0|2,0,0]=3 22 B7R0.4 CCCCCC(N)=O D89187 [1,0,0,0,0,0|2,0,0]=3 23 B7R0.4 CCCCC[C@H](C)N D90921 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.4 CCCCC[C@H](C)O D83253 [1,0,0,0,0,0|1,0,2]=4 25 B7R0.4 CCCCNC(N)=O D88864 [1,0,0,0,0,0|2,0,0]=3 26 B7R0.4 CCCCNC(N)=S T70321 [1,0,0,0,0,0|2,1,0]=4 27 B7R0.4 CCCCOC(=S)[S-] D82014 [1,0,0,0,0,0|1,1,0]=3 28 B7R0.4 CCCCOC(C)C D93400 [1,0,0,0,0,0|1,0,1]=3 29 B7R0.4 CCCCOC(N)=O D89279 [1,0,0,0,0,0|1,0,0]=2 30 B7R0.4 CCCCSC(C)=O 79049 [1,0,0,0,0,0|0,1,0]=2 31 B7R0.4 CCC\C=C\C(=O)O C10700 [1,0,0,0,0,0|2,0,1]=4 32 B7R0.4 CCC\C=C\C(C)=O F17581 [1,0,0,0,0,0|1,0,1]=3 33 B7R0.4 CNCCCC(=O)O 20515 [1,0,0,0,0,0|3,0,0]=4 34 B7R0.4 CNCCCC(=O)O AB7427 [1,0,0,0,0,0|3,0,0]=4 35 B7R0.4 CNCCCN(C)C D94649 [1,0,0,0,0,0|3,0,0]=4 36 B7R0.4 NCCCCC(=O)O 76219 [1,0,0,0,0,0|3,0,0]=4 37 B7R0.4 NCCCCC(=O)O D78140 [1,0,0,0,0,0|3,0,0]=4 38 B7R0.4 O=C(Cl)CCCCBr H11319 [1,0,0,0,0,0|3,0,0]=4 39 B7R0.4 O=C(Cl)CCCCCl D89459 [1,0,0,0,0,0|3,0,0]=4 40 B7R0.4 O=C(Cl)OCCCCl D89474 [1,0,0,0,0,0|2,0,0]=3 41 B7R0.4 O=C(O)CCCCBr 76255 [1,0,0,0,0,0|3,0,0]=4 42 B7R0.4 O=C(O)CCCCCl C10667 [1,0,0,0,0,0|3,0,0]=4 43 B7R0.4 O=C([O-])CCCCO F13839 [1,0,0,0,0,0|3,0,0]=4 44 B9R0.1 C=C(C)CCCC(=O)OC C74671 [0,1,0,0,0,0|1,0,2]=4 45 B9R0.1 C=CC(=O)OCCN(C)C D78266 [0,1,0,0,0,0|1,0,1]=3 46 B9R0.1 CC(C)=CCC[C@H](C)C=O D89853 [0,1,0,0,0,0|2,0,1]=4 47 B9R0.1 COC(=O)CCCC(C)=O AC8283 [0,1,0,0,0,0|2,0,1]=4 48 B9R0.1 COC(=O)\C=C\CC(C)C W11675 [0,1,0,0,0,0|1,0,1]=3 49 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50435 [0,1,0,0,0,0|2,0,1]=4 50 B9R0.7 CC(C)CC[C@H](N)C(=O)O 35603 [0,1,0,0,0,0|2,0,0]=3 51 B9R0.7 CC(C)CC[C@H](N)C(=O)O F11532 [0,1,0,0,0,0|2,0,0]=3 52 B9R0.53 CC(=O)CC(=O)CC(C)C D91362 [0,1,0,0,0,0|1,0,1]=3 53 B9R0.53 CC(=O)CC(=O)OC(C)C 43946 [0,1,0,0,0,0|2,0,1]=4 54 B9R0.53 CC(=O)C[C@@H](C)CC(C)C D95694 [0,1,0,0,0,0|1,0,0]=2 55 B9R0.53 CC(=O)OC(C)OC(C)=O D90424 [0,1,0,0,0,0|2,0,1]=4 56 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52004 [0,1,0,0,0,0|2,0,0]=3 57 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52005 [0,1,0,0,0,0|2,0,0]=3 58 B9R0.53 CC(C)C[C@H](N)CC(=O)O 52006 [0,1,0,0,0,0|2,0,0]=3 59 B9R0.56 CC(=O)OCC[B-](F)(F)F S11738 [0,1,0,0,0,0|3,0,0]=4 60 B9R0.56 CC(=O)OCC[N+](C)(C)C D81773 [0,1,0,0,0,0|1,0,0]=2 61 B9R0.56 CC(=O)OCC[N+](C)(C)C D88210 [0,1,0,0,0,0|1,0,0]=2 62 B9R0.56 CC(=O)SCC[N+](C)(C)C C93437 [0,1,0,0,0,0|1,1,0]=3 63 B9R0.56 C[N+](C)(C)CCCC(=O)O D83216 [0,1,0,0,0,0|3,0,0]=4 64 B9R1.35 CC(=O)N1CC[C@H](N)C1 30699 [0,0,0,1,0,0|2,0,0]=3 65 B9R1.35 CC(=O)N1CC[C@H](O)C1 AB3001 [0,0,0,1,0,0|2,0,0]=3 66 B9R1.35 CC(=O)N1CC[C@H](O)C1 AB3002 [0,0,0,1,0,0|2,0,0]=3 67 B9R1.35 CC(=O)N1CC[C@H](O)C1 AB3003 [0,0,0,1,0,0|2,0,0]=3 68 B9R1.35 CC(C)[C@@H]1CNC(=O)C1 P19175 [0,0,0,1,0,0|1,0,0]=2 69 B9R1.35 CC(C)[C@@H]1COC(=O)N1 33734 [0,0,0,1,0,0|1,0,0]=2 70 B9R1.35 CC(C)[C@@H]1COC(=O)N1 TD8068 [0,0,0,1,0,0|1,0,0]=2 71 B9R1.35 CC(C)[C@@H]1COC(=O)N1 W10689 [0,0,0,1,0,0|1,0,0]=2 72 B9R1.35 CC(C)[C@@H]1CSC(=S)N1 63024 [0,0,0,1,0,0|1,2,0]=4 73 B9R1.35 CN1CC[C@H](C(=O)O)C1 25139 [0,0,0,1,0,0|3,0,0]=4 74 B9R1.35 CN1CC[C@H](C(=O)O)C1 28355 [0,0,0,1,0,0|3,0,0]=4 75 B9R1.35 CN1CC[C@H](C(=O)O)C1 38444 [0,0,0,1,0,0|3,0,0]=4 76 B9R1.35 NC1CCC(C(=O)O)C1 31351 [0,0,0,1,0,0|3,0,0]=4 77 B9R1.35 NC1CCC(C(=O)O)C1 38978 [0,0,0,1,0,0|3,0,0]=4 78 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 73672 [0,0,0,1,0,0|3,0,0]=4 79 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 F16405 [0,0,0,1,0,0|3,0,0]=4 80 B9R1.49 CN1CCCC(=O)CC1 34283 [0,0,0,1,0,0|2,0,0]=3 81 B9R1.49 CN1CCNC(=O)CC1 64338 [0,0,0,1,0,0|2,0,0]=3 82 B9R1.53 CC(=O)O[C@H]1CC(=O)N1 33120 [0,0,0,1,0,0|2,0,1]=4 83 B9R1.66 CC1(C)CC(=O)CCN1 90148 [0,0,0,1,0,0|2,0,0]=3 84 B9R1.66 CC1(C)CC(=O)CCO1 58123 [0,0,0,1,0,0|2,0,0]=3 85 B9R1.66 CC1(C)CCCC(=O)C1 F14897 [0,0,0,1,0,0|1,0,0]=2 86 B9R1.66 CC1(C)COCC(=O)N1 AC2025 [0,0,0,1,0,0|3,0,0]=4 87 B9R1.66 CC1(C)C[C@@H](N)CCO1 26980 [0,0,0,1,0,0|2,0,1]=4 88 B9R1.66 C[C@]1(O)CCOC(=O)C1 C76125 [0,0,0,1,0,0|1,0,0]=2 89 B7R0.6 C=C(C)CCC(=O)O 80208 [0,0,0,0,1,0|1,0,2]=4 90 B7R0.6 C=C(C)COC(C)=O D88456 [0,0,0,0,1,0|0,0,2]=3 91 B7R0.6 CC(=O)CCC(=O)O D70802 [0,0,0,0,1,0|2,0,1]=4 92 B7R0.6 CC(=O)CCC(=O)[O-] H10799 [0,0,0,0,1,0|2,0,1]=4 93 B7R0.6 CC(=O)CCC(C)=O D71099 [0,0,0,0,1,0|1,0,1]=3 94 B7R0.6 CC(=O)CCN(C)C D82201 [0,0,0,0,1,0|1,0,0]=2 95 B7R0.6 CC(=O)CNC(C)=O 83215 [0,0,0,0,1,0|2,0,1]=4 96 B7R0.6 CC(=O)OCC(=O)Cl S12356 [0,0,0,0,1,0|2,0,1]=4 97 B7R0.6 CC(=O)OCC(=O)O D81772 [0,0,0,0,1,0|2,0,1]=4 98 B7R0.6 CC(=O)OCC(F)F F20444 [0,0,0,0,1,0|2,0,0]=3 99 B7R0.6 CC(C)CCB(O)O D70604 [0,0,0,0,1,0|2,0,1]=4 100 B7R0.6 CC(C)CCC(=O)O 28835 [0,0,0,0,1,0|1,0,0]=2 101 B7R0.6 CC(C)CC[C@H](C)O D91520 [0,0,0,0,1,0|0,0,2]=3 102 B7R0.6 CC(C)COC(=S)[S-] D97186 [0,0,0,0,1,0|1,1,0]=3 103 B7R0.6 CC(C)\C=C\C(=O)O D91297 [0,0,0,0,1,0|1,0,2]=4 104 B7R0.6 CC(O)CCC(C)O F17534 [0,0,0,0,1,0|1,0,2]=4 105 B7R0.6 CN(C)CCC(=O)O 30383 [0,0,0,0,1,0|2,0,0]=3 106 B7R0.6 CN(C)CCC(=O)O 35949 [0,0,0,0,1,0|2,0,0]=3 107 B7R0.6 CN(C)CCN(C)C 20493 [0,0,0,0,1,0|3,0,0]=4 108 B7R0.6 CN(C)CCN(C)C D82266 [0,0,0,0,1,0|3,0,0]=4 109 B7R0.6 CN(C)CCN(C)C D90079 [0,0,0,0,1,0|3,0,0]=4 110 B7R0.6 CN(C)CCN(C)C D97674 [0,0,0,0,1,0|3,0,0]=4 111 B7R0.6 CN(C)CCN(C)C F10015 [0,0,0,0,1,0|3,0,0]=4 112 B7R0.6 C[C@H](O)CC[C@H](C)O T71918 [0,0,0,0,1,0|1,0,2]=4 113 B7R0.6 C[S+](C)CCC(=O)O 74954 [0,0,0,0,1,0|2,0,0]=3 114 B9R0.55 CC(=O)NCCCN(C)C AC5885 [0,0,0,0,0,1|2,0,0]=3 115 B9R0.55 CC(C)NCCNC(C)C F16687 [0,0,0,0,0,1|2,0,1]=4 116 B9R0.55 CN(C)CCCCC(=O)O 29149 [0,0,0,0,0,1|3,0,0]=4 117 B9R0.55 CN(C)CCCCC(=O)O 31841 [0,0,0,0,0,1|3,0,0]=4 118 B6R0.4 C#CCOC(C)=O 36884 [2,0,0,0,0,0|0,0,2]=4 119 B6R0.4 C=C(C)CNCC D95542 [2,0,0,0,0,0|2,0,0]=4 120 B6R0.4 CC(=O)CCCCl D77754 [2,0,0,0,0,0|1,0,0]=3 121 B6R0.4 CC(=O)CCCO 24602 [2,0,0,0,0,0|1,0,0]=3 122 B6R0.4 CC(=O)NCCN D70867 [2,0,0,0,0,0|2,0,0]=4 123 B6R0.4 CC(=O)NCCO FD10637 [2,0,0,0,0,0|2,0,0]=4 124 B6R0.4 CC(=O)NCCS AT13754 [2,0,0,0,0,0|2,0,0]=4 125 B6R0.4 CC(=O)OCCBr C10198 [2,0,0,0,0,0|1,0,0]=3 126 B6R0.4 CC(=O)OCCCl D88201 [2,0,0,0,0,0|1,0,0]=3 127 B6R0.4 CC(=O)OCCO D88371 [2,0,0,0,0,0|1,0,0]=3 128 B6R0.4 CC(C)CCCBr O10389 [2,0,0,0,0,0|1,0,1]=4 129 B6R0.4 CC(C)CCCO F20439 [2,0,0,0,0,0|0,0,2]=4 130 B6R0.4 CCCCC(=N)N 31933 [2,0,0,0,0,0|2,0,0]=4 131 B6R0.4 CCCCC(=N)N W16181 [2,0,0,0,0,0|2,0,0]=4 132 B6R0.4 CCCCC(=O)[O-] F16484 [2,0,0,0,0,0|1,0,0]=3 133 B6R0.4 CCCCC(N)=O A10835 [2,0,0,0,0,0|1,0,0]=3 134 B6R0.4 CCCNC(C)=O D97464 [2,0,0,0,0,0|1,0,0]=3 135 B6R0.4 CCCOC(=S)[S-] D91970 [2,0,0,0,0,0|1,1,0]=4 136 B6R0.4 CCCOC(N)=O F16337 [2,0,0,0,0,0|1,0,0]=3 137 B6R0.4 CCCSC(C)=O D92148 [2,0,0,0,0,0|0,1,0]=3 138 B6R0.4 CCOCC(C)C D93520 [2,0,0,0,0,0|0,0,1]=3 139 B6R0.4 CCSCC(=O)O D95699 [2,0,0,0,0,0|2,0,0]=4 140 B6R0.4 CNCCC(=O)O 29150 [2,0,0,0,0,0|2,0,0]=4 141 B6R0.4 CNCCC(=O)O C76064 [2,0,0,0,0,0|2,0,0]=4 142 B6R0.4 CNCCN(C)C 20029 [2,0,0,0,0,0|2,0,0]=4 143 B6R0.4 CNCCN(C)C 24589 [2,0,0,0,0,0|2,0,0]=4 144 B6R0.4 COCCC(=O)O F14687 [2,0,0,0,0,0|2,0,0]=4 145 B6R0.4 COCCN(C)C A11162 [2,0,0,0,0,0|1,0,0]=3 146 B6R0.4 CSCCC(=O)O D87669 [2,0,0,0,0,0|2,0,0]=4 147 B6R0.4 CSCCC(C)=O D91573 [2,0,0,0,0,0|1,0,0]=3 148 B6R0.4 CSCOC(C)=O D88428 [2,0,0,0,0,0|1,0,0]=3 149 B6R0.4 NCCCC(=O)O D70585 [2,0,0,0,0,0|2,0,0]=4 150 B6R0.4 O=C(Cl)CCCBr P19996 [2,0,0,0,0,0|2,0,0]=4 151 B6R0.4 O=C(Cl)OCCCl AT19702 [2,0,0,0,0,0|2,0,0]=4 152 B6R0.4 O=C(O)CCCBr 20498 [2,0,0,0,0,0|2,0,0]=4 153 B6R0.4 O=C(O)CCCCl F19286 [2,0,0,0,0,0|2,0,0]=4 154 B6R0.4 O=C(O)CCCS F20547 [2,0,0,0,0,0|2,0,0]=4 155 B6R0.6 C=COCCCN 75654 [2,0,0,0,0,0|1,0,1]=4 156 B6R0.6 CCCC=CC=O D78252 [2,0,0,0,0,0|1,0,1]=4 157 B6R0.6 CCCCCNC D91584 [2,0,0,0,0,0|2,0,0]=4 158 B6R0.6 CCOCCCCl D95770 [2,0,0,0,0,0|1,0,1]=4 159 B6R0.6 CCOCCCO D95933 [2,0,0,0,0,0|1,0,1]=4 160 B6R0.6 O=CCCCCCl C10094 [2,0,0,0,0,0|2,0,0]=4 161 B6R0.6 O=CCCCCO F19841 [2,0,0,0,0,0|2,0,0]=4 162 B8R0.6 C=CC(=O)CCCCC D71008 [1,1,0,0,0,0|1,0,1]=4 163 B8R0.6 C=CC(=O)NCCCC D82024 [1,1,0,0,0,0|1,0,1]=4 164 B8R0.6 CCCCNC(=O)CC D88679 [1,1,0,0,0,0|1,0,0]=3 165 B8R0.6 CCCCNC(=O)CCl 23765 [1,1,0,0,0,0|1,0,0]=3 166 B8R0.6 CCCCOC(=O)CN F52077 [1,1,0,0,0,0|0,0,0]=2 167 B8R0.6 CCCCOC(=O)CO D70201 [1,1,0,0,0,0|0,0,0]=2 168 B8R0.6 CCC\C=C\C(=O)OC 28979 [1,1,0,0,0,0|1,0,1]=4 169 B8R0.6 CCC\C=C\C(=O)OC AC7684 [1,1,0,0,0,0|1,0,1]=4 170 B8R0.6 CCNCCC(=O)OC 31591 [1,1,0,0,0,0|2,0,0]=4 171 B8R0.6 CNCCCC(=O)OC AB9747 [1,1,0,0,0,0|2,0,0]=4 172 B8R0.6 COC(=O)CCCCBr 76669 [1,1,0,0,0,0|2,0,0]=4 173 B8R0.6 COC(=O)CCCCCl D75917 [1,1,0,0,0,0|2,0,0]=4 174 B8R0.6 COC(=O)CCCCN 76218 [1,1,0,0,0,0|2,0,0]=4 175 B8R0.6 COCCCC(=O)OC F14920 [1,1,0,0,0,0|2,0,0]=4 176 B8R0.7 CC(=O)OCCCCBr F16811 [1,1,0,0,0,0|0,0,0]=2 177 B8R0.7 CC(=O)OCCCCCl H10679 [1,1,0,0,0,0|0,0,0]=2 178 B8R0.7 CC(C)CCCCCO A10851 [1,1,0,0,0,0|1,0,1]=4 179 B8R0.7 CCCCCCC(=O)Cl A10863 [1,1,0,0,0,0|2,0,0]=4 180 B8R0.7 CCCCCCC(=O)[O-] D90422 [1,1,0,0,0,0|2,0,0]=4 181 B8R0.7 CCCCCCC(N)=O D93021 [1,1,0,0,0,0|2,0,0]=4 182 B8R0.7 CCCCCOC(=O)Cl D89273 [1,1,0,0,0,0|1,0,0]=3 183 B8R0.7 CCCCCOC(=S)[S-] D88265 [1,1,0,0,0,0|1,1,0]=4 184 B8R0.7 CCCCOCC(=O)O AC1559 [1,1,0,0,0,0|1,0,0]=3 185 B8R0.7 CCCC\C=C\C(=O)O D90864 [1,1,0,0,0,0|2,0,0]=4 186 B8R0.7 COCCOCC(=O)O D74540 [1,1,0,0,0,0|2,0,0]=4 187 B8R0.7 CSCCCOC(C)=O D91595 [1,1,0,0,0,0|0,0,0]=2 188 B8R0.7 NC(=O)CCCCCBr 74914 [1,1,0,0,0,0|2,0,0]=4 189 B8R0.7 O=C(Cl)CCCCCBr D88888 [1,1,0,0,0,0|2,0,0]=4 190 B8R0.7 O=C(O)CCCCCBr F11242 [1,1,0,0,0,0|2,0,0]=4 191 B8R0.7 O=C(O)CCCCCCl D77823 [1,1,0,0,0,0|2,0,0]=4 192 B8R0.7 O=C(O)CCCCCO S10488 [1,1,0,0,0,0|2,0,0]=4 193 B8R0.7 O=C([O-])CCCCCO Y10610 [1,1,0,0,0,0|2,0,0]=4 194 B8R0.8 CCCC[C@H](Br)C(=O)O H11951 [1,1,0,0,0,0|2,0,0]=4 195 B8R0.8 CCCC[C@H](C)C(=O)O D91409 [1,1,0,0,0,0|2,0,0]=4 196 B8R0.8 CCCC[C@H](N)C(=O)O 73275 [1,1,0,0,0,0|2,0,0]=4 197 B8R0.8 CCCC[C@H](N)C(=O)O FD3031 [1,1,0,0,0,0|2,0,0]=4 198 B8R0.8 CCCC[C@H](N)C(=O)O FD3085 [1,1,0,0,0,0|2,0,0]=4 199 B8R0.9 CC(=O)OCC(=O)CCl D88398 [1,1,0,0,0,0|1,0,1]=4 200 B8R0.9 CC(=O)OC[C@H](C)CBr AB6423 [1,1,0,0,0,0|1,0,0]=3 201 B8R0.9 CC(=O)OC[C@H](O)CCl CS1164 [1,1,0,0,0,0|1,0,0]=3 202 B8R0.9 CN(C)CCN(C)C=O 60064 [1,1,0,0,0,0|2,0,0]=4 203 B8R0.21 CC(C)(S)CCOC=O D70907 [1,1,0,0,0,0|0,0,0]=2 204 B8R0.21 CCCCOC(C)(C)C D92818 [1,1,0,0,0,0|1,0,1]=4 205 B8R0.21 CCCCOS(C)(=O)=O A10593 [1,1,0,0,0,0|1,0,0]=3 206 B8R0.21 COCCOS(C)(=O)=O F19933 [1,1,0,0,0,0|2,0,0]=4 207 B8R0.23 CC(=O)C(=O)CC(C)C D84272 [0,1,0,0,1,0|0,0,1]=3 208 B8R0.23 CC(=O)CC(=O)C(C)C 76315 [0,1,0,0,1,0|0,0,1]=3 209 B8R0.23 CC(C)CC(=O)C(=O)O D82408 [0,1,0,0,1,0|1,0,1]=4 210 B8R0.23 CC(C)CC(=O)C(=O)[O-] F10915 [0,1,0,0,1,0|1,0,1]=4 211 B8R0.23 CC(C)C[C@H](Br)C(=O)O 36197 [0,1,0,0,1,0|1,0,0]=3 212 B8R0.23 CC(C)C[C@H](Br)C(=O)O C74469 [0,1,0,0,1,0|1,0,0]=3 213 B8R0.23 CC(C)C[C@H](N)C(=O)O 29890 [0,1,0,0,1,0|1,0,0]=3 214 B8R0.23 CC(C)C[C@H](N)C(=O)O AC7886 [0,1,0,0,1,0|1,0,0]=3 215 B8R0.23 CC(C)C[C@H](N)C(N)=O 20044 [0,1,0,0,1,0|1,0,0]=3 216 B8R0.23 CC(C)C[C@H](N)C(N)=O FD21869 [0,1,0,0,1,0|1,0,0]=3 217 B8R0.23 CC(C)C[C@H](N)C(N)=O FD21910 [0,1,0,0,1,0|1,0,0]=3 218 B8R0.23 CC(C)C[C@H](N)C(N)=O FD3059 [0,1,0,0,1,0|1,0,0]=3 219 B8R0.23 CC(C)C[C@H](O)C(=O)O D87748 [0,1,0,0,1,0|1,0,0]=3 220 B8R0.23 CC(C)C[C@H](O)C(=O)O F14883 [0,1,0,0,1,0|1,0,0]=3 221 B8R0.23 CC(C)C[C@H](O)C(=O)O S10037 [0,1,0,0,1,0|1,0,0]=3 222 B8R0.23 CC(C)[C@@H](N)CC(=O)O 28879 [0,1,0,0,1,0|1,0,0]=3 223 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62352 [0,1,0,0,1,0|1,0,0]=3 224 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62354 [0,1,0,0,1,0|1,0,0]=3 225 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 25533 [0,1,0,0,1,0|2,0,0]=4 226 B8R0.29 CC(=O)OCC(F)(F)F D92699 [0,1,0,0,1,0|2,0,0]=4 227 B8R0.29 CC(=O)OC[Si](C)(C)C D88457 [0,1,0,0,1,0|0,1,0]=3 228 B8R0.29 CC(C)(C)CCC(=O)O AB7068 [0,1,0,0,1,0|1,0,0]=3 229 B8R0.29 CC(C)(C)NCC(=O)O FD21623 [0,1,0,0,1,0|2,0,0]=4 230 B8R0.29 CC(C)(C)OCC(=O)O D70768 [0,1,0,0,1,0|2,0,0]=4 231 B8R0.29 CC(C)(N)CNC(N)=O 46043 [0,1,0,0,1,0|2,0,0]=4 232 B8R0.29 CC(C)CCS(=O)(=O)Cl D82374 [0,1,0,0,1,0|2,0,0]=4 233 B8R0.29 CC(C)CNS(C)(=O)=O AR2162 [0,1,0,0,1,0|2,0,0]=4 234 B10R0.15 CC(C)OCCOS(C)(=O)=O D80698 [0,1,0,0,0,1|1,0,0]=3 235 B10R0.96 CC(=O)CC(=O)OCC(C)C D88331 [0,1,0,0,0,1|1,0,1]=4 236 B10R0.98 CC(=O)OCC[C@H](Cl)C(C)=O F10298 [0,1,0,0,0,1|1,0,1]=4 237 B10R0.3 CC(C)=CCC[C@H](C)CC=O D89409 [0,2,0,0,0,0|2,0,0]=4 238 B10R0.3 CC(C)=CCC[C@H](C)CC=O P50009 [0,2,0,0,0,0|2,0,0]=4 239 B10R0.3 CC(C)=CCC[C@H](C)CCO F16553 [0,2,0,0,0,0|2,0,0]=4 240 B10R0.3 CCC[C@H](S)CCOC(C)=O D91605 [0,2,0,0,0,0|1,0,0]=3 241 B10R0.44 COC(=O)CC(=O)CC(C)C S11515 [0,2,0,0,0,0|1,0,1]=4 242 B10R0.77 CCN(CC)CCCC(C)=O F16219 [0,2,0,0,0,0|2,0,0]=4 243 B10R0.31 C[C@@H](C[N+](C)(C)C)OC(N)=O F20466 [0,2,0,0,0,0|2,0,0]=4 244 B10R0.31 C[C@H](CC(=O)Cl)CC(C)(C)C D92424 [0,2,0,0,0,0|2,0,0]=4 245 B10R0.70 CC(C)C[C@H](CN)CC(=O)O 67949 [0,2,0,0,0,0|2,0,0]=4 246 B8R1.1 CC[C@H]1CCC(=O)O1 AC2069 [1,0,0,1,0,0|2,0,0]=4 247 B8R1.1 O=C1OC[C@H](CO)O1 S12081 [1,0,0,1,0,0|2,0,0]=4 248 B8R1.4 CC1CC(O)CCO1 32162 [1,0,0,1,0,0|1,0,1]=4 249 B8R1.4 CN1CCCC(=O)C1 25967 [1,0,0,1,0,0|2,0,0]=4 250 B8R1.4 CN1CCNC(=O)C1 23552 [1,0,0,1,0,0|2,0,0]=4 251 B8R1.4 CN1CCOC(=O)C1 70849 [1,0,0,1,0,0|1,0,0]=3 252 B8R1.4 C[C@H]1CC(=O)CCN1 55931 [1,0,0,1,0,0|2,0,0]=4 253 B8R1.4 C[C@H]1CCCC(=O)C1 33413 [1,0,0,1,0,0|1,0,0]=3 254 B8R1.4 C[C@H]1CCCC(=O)N1 P10077 [1,0,0,1,0,0|2,0,0]=4 255 B8R1.4 C[C@H]1CCCC(=O)O1 D90945 [1,0,0,1,0,0|2,0,0]=4 256 B8R1.4 C[C@H]1C[C@@H](O)CCO1 D78943 [1,0,0,1,0,0|1,0,1]=4 257 B8R1.4 N[C@H]1CCNC(=O)C1 28187 [1,0,0,1,0,0|2,0,0]=4 258 B8R1.4 N[C@H]1CCNC(=O)C1 62308 [1,0,0,1,0,0|2,0,0]=4 259 B8R1.4 O=C1C[C@@H](O)CCN1 68726 [1,0,0,1,0,0|2,0,0]=4 260 B8R1.7 CC(=O)C1CCCC1 83754 [1,0,0,1,0,0|1,0,0]=3 261 B8R1.7 CC(=O)N1CCCC1 A12496 [1,0,0,1,0,0|1,0,0]=3 262 B8R1.7 NC(=O)C1CCCC1 20928 [1,0,0,1,0,0|2,0,0]=4 263 B8R1.7 O=C(Cl)C1CCCC1 D89509 [1,0,0,1,0,0|2,0,0]=4 264 B8R1.7 O=C(O)C1CCCC1 34069 [1,0,0,1,0,0|2,0,0]=4 265 B8R1.19 CC1(C)CCCC1=O F16056 [1,0,0,1,0,0|1,0,0]=3 266 B8R1.19 CC1(C)CCOC1=O 20702 [1,0,0,1,0,0|0,0,0]=2 267 B8R1.22 C=C1OCCCCO1 A10906 [1,0,0,1,0,0|0,0,2]=4 268 B8R1.22 C[C@H]1CCCNCC1 72644 [1,0,0,1,0,0|1,0,1]=4 269 B8R1.22 O=C1C=CCCCC1 S10329 [1,0,0,1,0,0|1,0,1]=4 270 B8R1.22 O=C1CCCCCN1 D70254 [1,0,0,1,0,0|1,0,0]=3 271 B8R1.22 O=C1CCCCCO1 D70255 [1,0,0,1,0,0|0,0,0]=2 272 B8R1.22 O=C1CCCNCC1 VT1100 [1,0,0,1,0,0|2,0,0]=4 273 B8R1.22 O=C1CCNCCN1 23498 [1,0,0,1,0,0|2,0,0]=4 274 B8R1.22 O=C1CCOCCN1 F13212 [1,0,0,1,0,0|2,0,0]=4 275 B8R1.22 O=C1CCSCCN1 W16383 [1,0,0,1,0,0|2,0,0]=4 276 B8R1.22 O=C1CNCCCN1 71619 [1,0,0,1,0,0|2,0,0]=4 277 B8R1.22 O=C1CNCCCN1 86465 [1,0,0,1,0,0|2,0,0]=4 278 B8R1.34 CC(=O)NC1CNC1 38121 [1,0,0,1,0,0|2,0,0]=4 279 B8R1.34 O=C(O)CC1CCC1 AB3606 [1,0,0,1,0,0|2,0,0]=4 280 B8R1.35 O=C(O)CCC1CC1 68386 [1,0,0,1,0,0|2,0,0]=4 281 B8R1.72 CC1(C)CCCNC1 52404 [1,0,0,1,0,0|2,0,0]=4 282 B8R1.72 CC1(C)CCNCC1 61353 [1,0,0,1,0,0|1,0,1]=4 283 B8R1.72 CC1(C)CCNCC1 AC8379 [1,0,0,1,0,0|1,0,1]=4 284 B8R1.72 CC1(N)CCOCC1 SC1105 [1,0,0,1,0,0|1,0,1]=4 285 B8R1.72 O=S1(=O)CCCCO1 36714 [1,0,0,1,0,0|2,0,0]=4 286 B8R1.3 CC1CCC(=O)CC1 P20542 [0,0,0,1,1,0|0,0,0]=2 287 B8R1.3 CN1CCC(=O)CC1 67677 [0,0,0,1,1,0|1,0,0]=3 288 B8R1.3 C[C@H]1CC[C@@H](N)CC1 63819 [0,0,0,1,1,0|1,0,1]=4 289 B8R1.3 C[C@H]1CC[C@H](N)CC1 47228 [0,0,0,1,1,0|1,0,1]=4 290 B8R1.3 C[C@H]1CC[C@H](N)CC1 63820 [0,0,0,1,1,0|1,0,1]=4 291 B8R1.3 NC1CCC(=O)CC1 24439 [0,0,0,1,1,0|1,0,0]=3 292 B8R1.3 N[C@H]1CCC(=O)NC1 P10247 [0,0,0,1,1,0|2,0,0]=4 293 B8R1.3 O=C1CCC(=O)CC1 F11265 [0,0,0,1,1,0|1,0,1]=4 294 B8R1.3 O=C1CCC(O)CC1 24546 [0,0,0,1,1,0|1,0,0]=3 295 B8R1.3 O=C1CC[C@H](O)CN1 62216 [0,0,0,1,1,0|2,0,0]=4 296 B8R1.3 O=C1CC[C@H](O)CN1 62217 [0,0,0,1,1,0|2,0,0]=4 297 B8R1.23 CC(=O)N1CC(N)C1 38350 [0,0,0,1,1,0|2,0,0]=4 298 B8R1.23 CC(=O)N1CC(O)C1 AB7308 [0,0,0,1,1,0|2,0,0]=4 299 B8R1.23 CC1CC(C(=O)O)C1 84166 [0,0,0,1,1,0|1,0,0]=3 300 B8R1.23 CN1CC(C(=O)O)C1 26233 [0,0,0,1,1,0|2,0,0]=4 301 B8R1.23 O=C(O)C1CC(Cl)C1 P10434 [0,0,0,1,1,0|2,0,0]=4 302 B8R1.23 O=C(O)C1CC(O)C1 25649 [0,0,0,1,1,0|2,0,0]=4 303 B8R1.23 O=C(O)[C@H]1C[C@@H](O)C1 38898 [0,0,0,1,1,0|2,0,0]=4 304 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 P12186 [0,0,0,1,1,0|2,0,0]=4 305 B8R1.51 CC1(C)CNC(=O)C1 30628 [0,0,0,1,1,0|1,0,0]=3 306 B8R1.51 C[C@H]1CCS(=O)(=O)C1 F14688 [0,0,0,1,1,0|2,0,0]=4 307 B8R1.77 CC1(C)CC1C(N)=O 60322 [0,0,0,1,1,0|1,0,0]=3 308 B8R1.77 CC1(C)C[C@@H]1C(=O)O CL4550 [0,0,0,1,1,0|1,0,0]=3 309 B8R1.77 CC1(C)C[C@@H]1C(=O)O P17495 [0,0,0,1,1,0|1,0,0]=3 310 B8R1.77 CC1(C)C[C@@H]1C(N)=O 36676 [0,0,0,1,1,0|1,0,0]=3 311 B10R1.54 CC(=O)O[C@@H]1C=C[C@H](O)C1 62220 [0,0,0,1,0,1|1,0,1]=4 312 B10R1.54 CC(C)CC1OCC(C)O1 D91211 [0,0,0,1,0,1|0,0,2]=4 313 B10R1.54 CC(C)C[C@@H]1CNC(=O)C1 21282 [0,0,0,1,0,1|1,0,0]=3 314 B10R1.54 CC(C)C[C@@H]1CNC(=O)C1 Y10581 [0,0,0,1,0,1|1,0,0]=3 315 B10R1.54 CC(C)C[C@H]1COC(=O)N1 AC1174 [0,0,0,1,0,1|1,0,0]=3 316 B10R1.113 CC(=O)N1CCC[C@H](N)C1 30730 [0,0,0,1,0,1|2,0,0]=4 317 B10R1.126 O=C(O)CCCCC1CC1 D84271 [0,0,0,1,0,1|2,0,0]=4 318 B10R1.361 CC(C)N1CC[C@H]1C(=O)O 62906 [0,0,0,1,0,1|2,0,0]=4 319 B10R1.13 CC(=O)C1CCN(C)CC1 C10124 [0,1,0,1,0,0|2,0,0]=4 320 B10R1.13 CC(=O)N1CCC(Br)CC1 72176 [0,1,0,1,0,0|2,0,0]=4 321 B10R1.13 CC(=O)N1CCC(N)CC1 35114 [0,1,0,1,0,0|2,0,0]=4 322 B10R1.13 CC(=O)N1CCC(N)CC1 50546 [0,1,0,1,0,0|2,0,0]=4 323 B10R1.13 CC(=O)N1CCC(O)CC1 AB7343 [0,1,0,1,0,0|2,0,0]=4 324 B10R1.13 CC(C)C1CCC(=O)CC1 28968 [0,1,0,1,0,0|1,0,0]=3 325 B10R1.13 CC(C)N1CCC(=O)CC1 77866 [0,1,0,1,0,0|2,0,0]=4 326 B10R1.13 CC1CCC(C(=O)O)CC1 S12052 [0,1,0,1,0,0|2,0,0]=4 327 B10R1.13 CN(C)C1CCC(=O)CC1 25279 [0,1,0,1,0,0|2,0,0]=4 328 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CC1 71079 [0,1,0,1,0,0|2,0,0]=4 329 B10R1.14 COC(=O)C1CCC(N)C1 31701 [0,1,0,1,0,0|2,0,0]=4 330 B10R1.14 COC(=O)[C@@H]1CC[C@H](N)C1 P15683 [0,1,0,1,0,0|2,0,0]=4 331 B10R1.153 COC(=O)CCNC1CC1 32671 [0,1,0,1,0,0|2,0,0]=4 332 B10R1.171 CC1(C)C[C@@H](CO)CCO1 65983 [0,1,0,1,0,0|1,0,1]=4 333 B10R1.301 C[C@H]1CCCC(C)(C)C1=O A10861 [0,1,0,1,0,0|1,0,1]=4 334 B10R1.59 CC(C)[C@@H]1NC(=O)OC1=O AC5719 [0,1,0,1,0,0|1,0,1]=4 335 B10R1.59 CC(C)[C@@H]1NC(=O)OC1=O AC5800 [0,1,0,1,0,0|1,0,1]=4 336 B10R1.329 CC1(C)CC(=O)C=C(Cl)C1 D72490 [0,1,0,1,0,0|1,0,1]=4 337 B10R1.329 CC1(C)CC(=O)C=C(N)C1 84127 [0,1,0,1,0,0|1,0,1]=4 338 B10R1.329 CC1(C)CC(=O)CC(=O)C1 D70508 [0,1,0,1,0,0|1,0,1]=4 339 B10R1.329 CC1(C)CC(=O)NC(=O)C1 P10020 [0,1,0,1,0,0|1,0,1]=4 340 B10R1.329 CC1(C)CC(=O)OC(=O)C1 F14671 [0,1,0,1,0,0|0,0,1]=3 341 B10R1.329 CC1=CC(=O)CC(C)(C)C1 D72515 [0,1,0,1,0,0|1,0,1]=4 342 B10R1.329 CC1=C[C@@H](O)CC(C)(C)C1 D94704 [0,1,0,1,0,0|2,0,0]=4 343 B10R1.329 C[C@@H]1CC(=O)CC(C)(C)C1 AT10301 [0,1,0,1,0,0|1,0,0]=3 344 B10R1.55 CC(C)(C)[C@@H]1COC(=O)N1 AT13625 [0,1,0,1,0,0|1,0,0]=3 345 B10R2.14 O=C1C[C@H](C2CC2)CN1 Y10368 [0,0,0,2,0,0|1,0,0]=3 346 B10R2.179 CC12CCCC(=O)C1O2 63324 [0,0,0,2,0,0|2,0,0]=4 347 B6R0.2 CC(=O)NC(C)C N12028 [0,0,0,0,2,0|1,0,0]=3 348 B6R0.2 CC(=O)O[C@H](C)Br 39292 [0,0,0,0,2,0|1,0,0]=3 349 B6R0.2 CC(C)CC(=O)O D78213 [0,0,0,0,2,0|1,0,0]=3 350 B6R0.2 CC(C)C[C@H](C)N 40017 [0,0,0,0,2,0|1,0,1]=4 351 B6R0.2 CC(C)OC(=S)[S-] D91095 [0,0,0,0,2,0|1,1,0]=4 352 B6R0.2 CC(C)OC(N)=O D81825 [0,0,0,0,2,0|1,0,0]=3 353 B6R0.2 CN(C)CC(=O)Cl A50815 [0,0,0,0,2,0|2,0,0]=4 354 B6R0.2 CN(C)CC(=O)O 28781 [0,0,0,0,2,0|2,0,0]=4 355 B6R0.2 CN(C)CC(=O)O 73674 [0,0,0,0,2,0|2,0,0]=4 356 B6R0.2 C[C@H](Cl)CC(=O)Cl AC1766 [0,0,0,0,2,0|2,0,0]=4 357 B6R0.2 C[C@H](Cl)CC(=O)O D89206 [0,0,0,0,2,0|2,0,0]=4 358 B6R0.2 C[C@H](Cl)OC(=O)Cl D78332 [0,0,0,0,2,0|2,0,0]=4 359 B6R0.2 C[C@H](N)CC(=O)O 62356 [0,0,0,0,2,0|2,0,0]=4 360 B6R0.2 C[C@H](N)CC(=O)O 62357 [0,0,0,0,2,0|2,0,0]=4 361 B6R0.2 C[C@H](N)CC(=O)O 62358 [0,0,0,0,2,0|2,0,0]=4 362 B6R0.2 C[C@H](N)CC(=O)O 62359 [0,0,0,0,2,0|2,0,0]=4 363 B6R0.2 C[C@H](N)CC(=O)O 62363 [0,0,0,0,2,0|2,0,0]=4 364 B6R0.2 C[C@H](O)CC(=O)O D84191 [0,0,0,0,2,0|2,0,0]=4 365 B6R0.2 C[C@H](O)CC(=O)O O10175 [0,0,0,0,2,0|2,0,0]=4 366 B6R0.2 C[C@H](O)CC(=O)[O-] 23392 [0,0,0,0,2,0|2,0,0]=4 367 B6R0.2 C[C@H](O)CC(=O)[O-] H10236 [0,0,0,0,2,0|2,0,0]=4 368 B10R0.97 CC(C)CCCCCC(=O)O D93038 [0,0,0,0,0,2|2,0,0]=4