0 B5R0.3 C=CC(=O)OC C19443 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 CN(C=O)CO C11488 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 CN(CO)N=O C20301 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.3 CNC(=O)NC C16364 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.3 ClCC(Br)CBr C14336 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.3 ClCC(Cl)CCl C14400 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.3 NC[C@H](O)CO C06057 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.3 O=C(CO)CO C00184 [0,0,0,0,0,0|0,0,0]=0 8 B5R0.3 O=CC(O)CO C02154 [0,0,0,0,0,0|0,0,4]=4 9 B5R0.3 O=C[C@@H](O)CO C02426 [0,0,0,0,0,0|0,0,4]=4 10 B5R0.3 O=C[C@H](O)CO C00577 [0,0,0,0,0,0|0,0,4]=4 11 B5R0.3 OC(CCl)CCl C14399 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.3 OCC(Br)CBr C19224 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.3 OCC(O)CCl C18676 [0,0,0,0,0,0|1,0,2]=3 14 B5R0.3 OCC(O)CO C00116 [0,0,0,0,0,0|0,0,2]=2 15 B5R0.3 OCC(S)CS C02924 [0,0,0,0,0,0|0,2,1]=3 16 B4R0.1 C#CC(=O)O C00804 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 C=C(C)CCl C19363 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 C=CC(=C)C C16521 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C=CC(=O)O C00511 [1,0,0,0,0,0|1,0,1]=3 20 B4R0.1 C=CC(=O)O C19501 [1,0,0,0,0,0|1,0,1]=3 21 B4R0.1 C=CC(C)=O C20701 [1,0,0,0,0,0|1,0,1]=3 22 B4R0.1 C=CC(N)=O C01659 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 CC(=O)C=O C00546 [1,0,0,0,0,0|0,0,2]=3 24 B4R0.1 CC(=O)CN C01888 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 CC(=O)CO C05235 [1,0,0,0,0,0|0,0,0]=1 26 B4R0.1 CC(=O)NN C07447 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 CC(=O)NO C06808 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.1 CC(C)=CCl C19206 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 CC(C)=NO C01995 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.1 CC(C)CN C02787 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 CC(C)CO C14710 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 CC(Cl)CCl C19034 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 CC(O)CN C05771 [1,0,0,0,0,0|1,0,2]=4 34 B4R0.1 CC(O)CO C00583 [1,0,0,0,0,0|0,0,2]=3 35 B4R0.1 CCC(=O)O C00163 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.1 CCC(C)=O C02845 [1,0,0,0,0,0|1,0,0]=2 37 B4R0.1 CCC(C)N C18706 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.1 CC[N+](=O)[O-] C01837 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.1 CNC(N)=O C16363 [1,0,0,0,0,0|3,0,0]=4 40 B4R0.1 COC(C)=O C17530 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.1 COC(N)=O C19445 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.1 C[C@@H](O)CN C03194 [1,0,0,0,0,0|1,0,2]=4 43 B4R0.1 C[C@@H](O)CO C02912 [1,0,0,0,0,0|0,0,2]=3 44 B4R0.1 C[C@H](O)CO C02917 [1,0,0,0,0,0|0,0,2]=3 45 B4R0.1 N=CC(=O)O C15809 [1,0,0,0,0,0|1,0,1]=3 46 B4R0.1 NC(=O)CF C18675 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.1 NC(=O)NO C07044 [1,0,0,0,0,0|2,0,0]=3 48 B4R0.1 NCC(=O)O C00037 [1,0,0,0,0,0|1,0,0]=2 49 B4R0.1 NNC(N)=O C02077 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.1 NNC(N)=O C19521 [1,0,0,0,0,0|3,0,0]=4 51 B4R0.1 O=C(Cl)CCl C14859 [1,0,0,0,0,0|2,0,0]=3 52 B4R0.1 O=C(O)CCl C06755 [1,0,0,0,0,0|1,0,0]=2 53 B4R0.1 O=C(O)CF C06108 [1,0,0,0,0,0|1,0,0]=2 54 B4R0.1 O=C(O)CO C00160 [1,0,0,0,0,0|0,0,0]=1 55 B4R0.1 O=C(O)CO C03547 [1,0,0,0,0,0|0,0,0]=1 56 B4R0.1 O=C(O)CS C02086 [1,0,0,0,0,0|0,1,0]=2 57 B4R0.1 O=C([O-])CF C18588 [1,0,0,0,0,0|1,0,1]=3 58 B4R0.1 O=CC(=O)O C00048 [1,0,0,0,0,0|0,0,2]=3 59 B4R0.1 OC(Cl)CCl C20305 [1,0,0,0,0,0|2,0,1]=4 60 B4R0.1 [*]C(=O)C=O C00538 [1,0,0,0,0,0|1,0,2]=4 61 B4R0.1 [*]C(=O)C=O C01928 [1,0,0,0,0,0|1,0,2]=4 62 B4R0.1 [*]C(=O)CO C03667 [1,0,0,0,0,0|1,0,0]=2 63 B4R0.1 [*]C(=O)NO C06443 [1,0,0,0,0,0|2,0,0]=3 64 B4R0.1 [*]C(=O)OC C03395 [1,0,0,0,0,0|3,0,0]=4 65 B4R0.1 [*]C(O)CO C00717 [1,0,0,0,0,0|1,0,1]=3 66 B4R0.1 [*]CC(=O)O C01812 [1,0,0,0,0,0|1,0,0]=2 67 B4R0.1 [*]CC([*])C C19505 [1,0,0,0,0,0|2,0,1]=4 68 B4R0.1 [*]CC([*])O C00980 [1,0,0,0,0,0|2,0,1]=4 69 B4R0.1 [*]NC(C)=O C02998 [1,0,0,0,0,0|2,0,0]=3 70 B4R0.1 [*]NC([*])=O C01658 [1,0,0,0,0,0|3,0,0]=4 71 B4R0.1 [*]OC(C)=O C01883 [1,0,0,0,0,0|2,0,0]=3 72 B4R0.1 [*]OC(C)=O C03707 [1,0,0,0,0,0|2,0,0]=3 73 B4R0.1 [*]OC([*])=O C02391 [1,0,0,0,0,0|3,0,0]=4 74 B4R0.1 [*]OP(=O)O C03498 [1,0,0,0,0,0|3,0,0]=4 75 B4R0.1 [*]SC(C)=O C03939 [1,0,0,0,0,0|2,0,0]=3 76 B4R0.1 [*]SC(C)=O C04334 [1,0,0,0,0,0|2,0,0]=3 77 B4R0.1 [*][C@@H](O)CO C01506 [1,0,0,0,0,0|1,0,1]=3 78 B4R0.1 [*]\C(S)=N\O C17261 [1,0,0,0,0,0|2,1,0]=4 79 B4R0.2 C#CCCO C06146 [1,0,0,0,0,0|1,0,2]=4 80 B4R0.2 CCC=S=O C08389 [1,0,0,0,0,0|2,0,1]=4 81 B4R0.2 CCCCO C06142 [1,0,0,0,0,0|1,0,1]=3 82 B4R0.2 CCOCC C13240 [1,0,0,0,0,0|3,0,0]=4 83 B4R0.2 CCSCC C02272 [1,0,0,0,0,0|3,0,0]=4 84 B4R0.2 ClCOCCl C19158 [1,0,0,0,0,0|3,0,0]=4 85 B4R0.2 Cl\C=C/CCl C06610 [1,0,0,0,0,0|2,0,1]=4 86 B4R0.2 Cl\C=C\CCl C06609 [1,0,0,0,0,0|2,0,1]=4 87 B4R0.2 Cl\C=C\CCl C18627 [1,0,0,0,0,0|2,0,1]=4 88 B4R0.2 NCCCN C00986 [1,0,0,0,0,0|2,0,1]=4 89 B4R0.2 O=CCCO C00969 [1,0,0,0,0,0|0,0,3]=4 90 B4R0.2 OCCCO C02457 [1,0,0,0,0,0|0,0,1]=2 91 B4R0.2 OC\C=C/Cl C06612 [1,0,0,0,0,0|1,0,1]=3 92 B4R0.2 OC\C=C\Cl C06611 [1,0,0,0,0,0|1,0,1]=3 93 B6R0.1 C=CC(=O)NCO C19456 [0,1,0,0,0,0|1,0,1]=3 94 B6R0.1 C=CC(=O)OCC C19238 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.1 COCC(=O)OC C14601 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.1 N\C=C/C(=O)OO C20249 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.1 [*]CCC(=O)S[*] C00173 [0,1,0,0,0,0|3,0,0]=4 98 B6R0.1 [*]CCC(=O)S[*] C20683 [0,1,0,0,0,0|3,0,0]=4 99 B6R0.1 [*]C\C=C(\C)C[*] C02321 [0,1,0,0,0,0|3,0,0]=4 100 B6R0.1 [*]OCC(=O)CO C02446 [0,1,0,0,0,0|0,0,0]=1 101 B6R0.1 [*]OC[C@@H](O)CO C02773 [0,1,0,0,0,0|0,0,2]=3 102 B6R0.1 [*]SC(=O)CCC C05745 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.3 CC(CO)C(=O)O C01188 [0,1,0,0,0,0|1,0,2]=4 104 B6R0.3 CCC(=N)C(=O)O C20905 [0,1,0,0,0,0|2,0,1]=4 105 B6R0.3 CCC(=O)C(=O)O C00109 [0,1,0,0,0,0|1,0,1]=3 106 B6R0.3 C[C@@H](CO)C(=O)O C06001 [0,1,0,0,0,0|1,0,2]=4 107 B6R0.3 C\C(=N\O)C(=O)O C02193 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.3 NC(CO)C(=O)O C00716 [0,1,0,0,0,0|1,0,2]=4 109 B6R0.3 N[C@@H](CO)C(=O)O C00065 [0,1,0,0,0,0|1,0,2]=4 110 B6R0.3 N[C@H](CO)C(=O)O C00740 [0,1,0,0,0,0|1,0,2]=4 111 B6R0.3 O=C(O)C(=O)CO C00168 [0,1,0,0,0,0|0,0,1]=2 112 B6R0.3 O=C(O)C(=O)CS C00957 [0,1,0,0,0,0|0,1,1]=3 113 B6R0.3 O=C(O)[C@H](O)CO C00258 [0,1,0,0,0,0|0,0,3]=4 114 B6R0.3 [*]C(O)C(=O)CO C02319 [0,1,0,0,0,0|0,0,0]=1 115 B6R0.3 [*]CC(=O)C(=O)O C00972 [0,1,0,0,0,0|1,0,1]=3 116 B6R0.3 [*]CC(=O)C(=O)O C17265 [0,1,0,0,0,0|1,0,1]=3 117 B6R0.3 [*]NC(=O)[C@H](C)N C03803 [0,1,0,0,0,0|3,0,0]=4 118 B6R0.3 [*]OC(=O)C([*])N C03317 [0,1,0,0,0,0|3,0,0]=4 119 B6R0.3 [*]\C(=N/O)C(=O)O C05718 [0,1,0,0,0,0|2,0,1]=4 120 B6R0.8 CC(N)(CO)CO C11260 [0,1,0,0,0,0|1,0,1]=3 121 B6R0.9 CCN(CC)N=O C14422 [0,1,0,0,0,0|3,0,0]=4 122 B6R0.9 C\C=C(/CC)CO C02893 [0,1,0,0,0,0|2,0,0]=3 123 B6R1.2 O=C1CC=CO1 C17602 [0,0,0,1,0,0|3,0,0]=4 124 B6R1.2 O=C1CCCC1 C00557 [0,0,0,1,0,0|2,0,0]=3 125 B6R1.2 O=C1CCCO1 C01770 [0,0,0,1,0,0|3,0,0]=4 126 B6R1.2 O=C1CNC=N1 C06195 [0,0,0,1,0,0|3,0,0]=4 127 B3R0.1 BrCCBr C11088 [2,0,0,0,0,0|2,0,0]=4 128 B3R0.1 C#CC=O C05985 [2,0,0,0,0,0|1,0,1]=4 129 B3R0.1 C#CCO C05986 [2,0,0,0,0,0|0,0,2]=4 130 B3R0.1 C(=O)NC C11489 [2,0,0,0,0,0|2,0,0]=4 131 B3R0.1 C=CC=O C01471 [2,0,0,0,0,0|1,0,1]=4 132 B3R0.1 C=CCCl C19316 [2,0,0,0,0,0|1,0,1]=4 133 B3R0.1 C=CCO C02001 [2,0,0,0,0,0|0,0,1]=3 134 B3R0.1 CCC=O C00479 [2,0,0,0,0,0|1,0,0]=3 135 B3R0.1 CCCC C21390 [2,0,0,0,0,0|1,0,1]=4 136 B3R0.1 CCCO C05979 [2,0,0,0,0,0|0,0,1]=3 137 B3R0.1 CCCS C08390 [2,0,0,0,0,0|0,1,1]=4 138 B3R0.1 COCCl C19160 [2,0,0,0,0,0|2,0,0]=4 139 B3R0.1 C\N=N\O C20306 [2,0,0,0,0,0|2,0,0]=4 140 B3R0.1 ClCCCl C06752 [2,0,0,0,0,0|2,0,0]=4 141 B3R0.1 NCC=O C06735 [2,0,0,0,0,0|1,0,0]=3 142 B3R0.1 NCCN C18382 [2,0,0,0,0,0|2,0,0]=4 143 B3R0.1 NCCO C00189 [2,0,0,0,0,0|1,0,0]=3 144 B3R0.1 NCCS C01678 [2,0,0,0,0,0|1,1,0]=4 145 B3R0.1 O=CC=O C14448 [2,0,0,0,0,0|0,0,2]=4 146 B3R0.1 O=CCBr C14870 [2,0,0,0,0,0|1,0,0]=3 147 B3R0.1 O=CCCl C06754 [2,0,0,0,0,0|1,0,0]=3 148 B3R0.1 O=CCF C15488 [2,0,0,0,0,0|1,0,0]=3 149 B3R0.1 O=CCO C00266 [2,0,0,0,0,0|0,0,0]=2 150 B3R0.1 OCCCl C06753 [2,0,0,0,0,0|1,0,0]=3 151 B3R0.1 OCCO C01380 [2,0,0,0,0,0|0,0,0]=2 152 B3R0.1 OCCO C15588 [2,0,0,0,0,0|0,0,0]=2 153 B3R0.1 OCCS C00928 [2,0,0,0,0,0|0,1,0]=3 154 B3R0.1 O\N=N\O C01818 [2,0,0,0,0,0|2,0,0]=4 155 B3R0.1 [*]CCN C15534 [2,0,0,0,0,0|2,0,0]=4 156 B3R0.1 [*]NC=O C06049 [2,0,0,0,0,0|2,0,0]=4 157 B3R0.1 [*]\C=N\O C02658 [2,0,0,0,0,0|2,0,0]=4 158 B3R0.2 CC(=O)O C00033 [2,0,0,0,0,0|0,0,0]=2 159 B3R0.2 CC(=O)S C01857 [2,0,0,0,0,0|0,1,0]=3 160 B3R0.2 CC(=O)[O-] C12554 [2,0,0,0,0,0|0,0,1]=3 161 B3R0.2 CC(C)=O C00207 [2,0,0,0,0,0|0,0,0]=2 162 B3R0.2 CC(C)N C06748 [2,0,0,0,0,0|1,0,1]=4 163 B3R0.2 CC(C)O C01845 [2,0,0,0,0,0|0,0,2]=4 164 B3R0.2 CC(C)S C08391 [2,0,0,0,0,0|0,1,1]=4 165 B3R0.2 CC(N)=O C06244 [2,0,0,0,0,0|1,0,0]=3 166 B3R0.2 CC(N)=S C19302 [2,0,0,0,0,0|1,1,0]=4 167 B3R0.2 CN(C)C C00565 [2,0,0,0,0,0|2,0,0]=4 168 B3R0.2 CN(C)N C19233 [2,0,0,0,0,0|2,0,0]=4 169 B3R0.2 CS(=O)O C21398 [2,0,0,0,0,0|1,0,0]=3 170 B3R0.2 CS(C)=O C11143 [2,0,0,0,0,0|1,0,0]=3 171 B3R0.2 C[As](C)O C20300 [2,0,0,0,0,0|1,0,1]=4 172 B3R0.2 C[As](O)O C07295 [2,0,0,0,0,0|1,0,1]=4 173 B3R0.2 C[N+](=O)[O-] C19275 [2,0,0,0,0,0|1,0,1]=4 174 B3R0.2 C[S+](C)C C01008 [2,0,0,0,0,0|2,0,0]=4 175 B3R0.2 C[Se+](C)C C18872 [2,0,0,0,0,0|2,0,0]=4 176 B3R0.2 C[Se](=O)O C18902 [2,0,0,0,0,0|1,0,0]=3 177 B3R0.2 NC(=O)O C01563 [2,0,0,0,0,0|1,0,0]=3 178 B3R0.2 NC(N)=O C00086 [2,0,0,0,0,0|2,0,0]=4 179 B3R0.2 O=C(O)O C01353 [2,0,0,0,0,0|0,0,0]=2 180 B3R0.2 O=C([O-])O C00288 [2,0,0,0,0,0|0,0,1]=3 181 B3R0.2 O=C([O-])O C12603 [2,0,0,0,0,0|0,0,1]=3 182 B3R0.2 O=C([O-])O C18606 [2,0,0,0,0,0|0,0,1]=3 183 B3R0.2 O=C([O-])[O-] C07964 [2,0,0,0,0,0|0,0,2]=4 184 B3R0.2 O=C([O-])[O-] C08129 [2,0,0,0,0,0|0,0,2]=4 185 B3R0.2 O=C([O-])[O-] C12893 [2,0,0,0,0,0|0,0,2]=4 186 B3R0.2 O=Cl(=O)O C01485 [2,0,0,0,0,0|1,0,1]=4 187 B3R0.2 O=N(=O)O C00244 [2,0,0,0,0,0|1,0,1]=4 188 B3R0.2 O=S(O)O C00094 [2,0,0,0,0,0|1,0,0]=3 189 B3R0.2 O=S([O-])O C11481 [2,0,0,0,0,0|1,0,1]=4 190 B3R0.2 OB(O)O C12486 [2,0,0,0,0,0|1,0,1]=4 191 B3R0.2 P(=O)(O)O C06701 [2,0,0,0,0,0|1,0,0]=3 192 B3R0.2 [*]C(=O)O C00162 [2,0,0,0,0,0|1,0,0]=3 193 B3R0.2 [*]C(=O)[O-] C00060 [2,0,0,0,0,0|1,0,1]=4 194 B3R0.2 [*]C(=O)[O-] C02403 [2,0,0,0,0,0|1,0,1]=4 195 B3R0.2 [*]C(N)=O C00241 [2,0,0,0,0,0|2,0,0]=4 196 B3R0.2 [*]C(N)=O C01663 [2,0,0,0,0,0|2,0,0]=4 197 B3R0.2 [*]C(N)=O C03620 [2,0,0,0,0,0|2,0,0]=4 198 B3R0.2 [*]C([*])=O C01450 [2,0,0,0,0,0|2,0,0]=4 199 B3R0.2 [*]C([*])=O C02146 [2,0,0,0,0,0|2,0,0]=4 200 B3R0.2 [*]S(=O)O C01615 [2,0,0,0,0,0|2,0,0]=4 201 B5R0.1 C#CCC(=O)O C06144 [1,1,0,0,0,0|1,0,0]=3 202 B5R0.1 C=COC(C)=O C19309 [1,1,0,0,0,0|1,0,1]=4 203 B5R0.1 C=COC(C)=O C19546 [1,1,0,0,0,0|1,0,1]=4 204 B5R0.1 CC(=O)NCN C02297 [1,1,0,0,0,0|1,0,0]=3 205 B5R0.1 CC(C)=CCO C01390 [1,1,0,0,0,0|1,0,0]=3 206 B5R0.1 CC(C)CCO C07328 [1,1,0,0,0,0|1,0,1]=4 207 B5R0.1 CC(C)CNO C21369 [1,1,0,0,0,0|1,0,1]=4 208 B5R0.1 CC(O)CCO C20335 [1,1,0,0,0,0|0,0,2]=4 209 B5R0.1 CCCC(=O)O C00246 [1,1,0,0,0,0|1,0,0]=3 210 B5R0.1 CCCC(C)=O C01949 [1,1,0,0,0,0|1,0,0]=3 211 B5R0.1 CCNC(C)=O C21404 [1,1,0,0,0,0|1,0,0]=3 212 B5R0.1 CCOC(C)=O C00849 [1,1,0,0,0,0|1,0,0]=3 213 B5R0.1 CCOC(N)=O C01537 [1,1,0,0,0,0|2,0,0]=4 214 B5R0.1 CNCC(=O)O C00213 [1,1,0,0,0,0|1,0,0]=3 215 B5R0.1 CSCC(=O)O C03173 [1,1,0,0,0,0|0,1,0]=3 216 B5R0.1 C\C=C\C(=O)O C01771 [1,1,0,0,0,0|1,0,1]=4 217 B5R0.1 C\[N+]([O-])=N\CO C02390 [1,1,0,0,0,0|1,0,1]=4 218 B5R0.1 NC(=O)NCO C06384 [1,1,0,0,0,0|1,0,0]=3 219 B5R0.1 NCCC(=O)O C00099 [1,1,0,0,0,0|1,0,0]=3 220 B5R0.1 NCCC(N)=O C19779 [1,1,0,0,0,0|2,0,0]=4 221 B5R0.1 NCCS(=O)O C00519 [1,1,0,0,0,0|2,0,0]=4 222 B5R0.1 NCNC(N)=O C06383 [1,1,0,0,0,0|2,0,0]=4 223 B5R0.1 N\C=C/C(=O)O C20253 [1,1,0,0,0,0|1,0,1]=4 224 B5R0.1 O=C(O)CCO C01013 [1,1,0,0,0,0|0,0,0]=2 225 B5R0.1 O=C(O)\C=C/Cl C06615 [1,1,0,0,0,0|1,0,1]=4 226 B5R0.1 O=C(O)\C=C\Cl C06614 [1,1,0,0,0,0|1,0,1]=4 227 B5R0.1 O=C(O)\C=C\O C12069 [1,1,0,0,0,0|0,0,1]=3 228 B5R0.1 O=CCC(=O)O C00222 [1,1,0,0,0,0|0,0,1]=3 229 B5R0.1 P(=O)(O)OCC C18401 [1,1,0,0,0,0|2,0,0]=4 230 B5R0.1 [*]C(=O)OCC C04202 [1,1,0,0,0,0|2,0,0]=4 231 B5R0.1 [*]CCC(=O)O C00347 [1,1,0,0,0,0|1,0,0]=3 232 B5R0.1 [*]CCC(=O)O C00638 [1,1,0,0,0,0|1,0,0]=3 233 B5R0.1 [*]COC([*])=O C02434 [1,1,0,0,0,0|2,0,0]=4 234 B5R0.1 [*]\C=C\C(=O)O C11823 [1,1,0,0,0,0|1,0,1]=4 235 B5R0.4 CC(C)(O)CO C21290 [1,1,0,0,0,0|0,0,2]=4 236 B5R0.4 NCP(=O)(O)O C11033 [1,1,0,0,0,0|2,0,0]=4 237 B5R0.4 O=P(O)(O)CO C06455 [1,1,0,0,0,0|1,0,0]=3 238 B5R0.4 [*]CS(=O)(=O)O C15521 [1,1,0,0,0,0|2,0,0]=4 239 B5R0.5 C=C(Cl)C(=O)O C20609 [1,1,0,0,0,0|1,0,1]=4 240 B5R0.5 C=C(N)C(=O)O C02218 [1,1,0,0,0,0|1,0,1]=4 241 B5R0.5 CC(=N)C(=O)O C20904 [1,1,0,0,0,0|1,0,1]=4 242 B5R0.5 CC(=O)C(=O)O C00022 [1,1,0,0,0,0|0,0,1]=3 243 B5R0.5 CC(=O)C(C)=O C00741 [1,1,0,0,0,0|0,0,2]=4 244 B5R0.5 CC(=O)C(C)O C00466 [1,1,0,0,0,0|0,0,0]=2 245 B5R0.5 CC(=O)N(C)C C20339 [1,1,0,0,0,0|2,0,0]=4 246 B5R0.5 CC(=O)[C@@H](C)O C00810 [1,1,0,0,0,0|0,0,0]=2 247 B5R0.5 CC(=O)[C@H](C)O C01769 [1,1,0,0,0,0|0,0,0]=2 248 B5R0.5 CC(C)C(=O)O C02632 [1,1,0,0,0,0|1,0,0]=3 249 B5R0.5 CC(N)C(=O)O C01401 [1,1,0,0,0,0|1,0,0]=3 250 B5R0.5 CC(O)C(=O)O C01432 [1,1,0,0,0,0|0,0,0]=2 251 B5R0.5 C[C@@H](N)C(=O)O C00133 [1,1,0,0,0,0|1,0,0]=3 252 B5R0.5 C[C@@H](O)C(=O)O C00256 [1,1,0,0,0,0|0,0,0]=2 253 B5R0.5 C[C@@H](O)[C@@H](C)O C03044 [1,1,0,0,0,0|0,0,2]=4 254 B5R0.5 C[C@H](Cl)C(=O)O C20608 [1,1,0,0,0,0|1,0,0]=3 255 B5R0.5 C[C@H](N)C(=O)O C00041 [1,1,0,0,0,0|1,0,0]=3 256 B5R0.5 C[C@H](O)C(=O)O C00186 [1,1,0,0,0,0|0,0,0]=2 257 B5R0.5 C[C@H](O)[C@@H](C)O C20657 [1,1,0,0,0,0|0,0,2]=4 258 B5R0.5 C[C@H](O)[C@H](C)O C03046 [1,1,0,0,0,0|0,0,2]=4 259 B5R0.5 NC(=O)C(=O)O C01444 [1,1,0,0,0,0|0,0,2]=4 260 B5R0.5 O=C(Cl)C(Cl)Cl C14867 [1,1,0,0,0,0|2,0,0]=4 261 B5R0.5 O=C(O)C(=O)O C00209 [1,1,0,0,0,0|0,0,1]=3 262 B5R0.5 O=C(O)C(Br)Br C20123 [1,1,0,0,0,0|1,0,0]=3 263 B5R0.5 O=C(O)C(Cl)Br C19212 [1,1,0,0,0,0|1,0,0]=3 264 B5R0.5 O=C(O)C(Cl)Cl C11149 [1,1,0,0,0,0|1,0,0]=3 265 B5R0.5 [*]C(=O)C(=O)O C00161 [1,1,0,0,0,0|0,0,2]=4 266 B5R0.5 [*]C(=O)C([*])O C01398 [1,1,0,0,0,0|1,0,0]=3 267 B5R0.5 [*]C(=O)[C@H]([*])N C01076 [1,1,0,0,0,0|2,0,0]=4 268 B5R0.5 [*]C(C)C(=O)O C06389 [1,1,0,0,0,0|1,0,0]=3 269 B5R0.5 [*]C(N)C(=O)O C00045 [1,1,0,0,0,0|1,0,0]=3 270 B5R0.5 [*]C(N)C(=O)O C05167 [1,1,0,0,0,0|1,0,0]=3 271 B5R0.5 [*]C(O)C(=O)O C02929 [1,1,0,0,0,0|0,0,0]=2 272 B5R0.5 [*]C([*])C(=O)O C02103 [1,1,0,0,0,0|1,0,0]=3 273 B5R0.5 [*]C([*])C(=O)O C15564 [1,1,0,0,0,0|1,0,0]=3 274 B5R0.5 [*][C@@H](N)C(=O)O C00405 [1,1,0,0,0,0|1,0,0]=3 275 B5R0.5 [*][C@@H](O)C(=O)O C02489 [1,1,0,0,0,0|0,0,0]=2 276 B5R0.5 [*][C@H](N)C(=O)O C00151 [1,1,0,0,0,0|1,0,0]=3 277 B5R0.5 [*][C@H](O)C(=O)O C15565 [1,1,0,0,0,0|0,0,0]=2 278 B5R0.2 CCCCCO C16834 [1,1,0,0,0,0|1,0,1]=4 279 B5R0.2 CCOCCO C14687 [1,1,0,0,0,0|1,0,1]=4 280 B5R0.2 ClC\C=C\CCl C19398 [1,1,0,0,0,0|2,0,0]=4 281 B5R0.2 OCC#CCO C02497 [1,1,0,0,0,0|0,0,1]=3 282 B7R0.2 CCC(=O)CC(=O)O C02233 [0,2,0,0,0,0|1,0,0]=3 283 B7R0.2 [*]SC(=O)CC(=O)O C01209 [0,2,0,0,0,0|2,0,0]=4 284 B7R0.2 [*]SC(=O)C[C@@H](C)O C04618 [0,2,0,0,0,0|2,0,0]=4 285 B7R0.2 [*]SC(=O)C[C@@H]([*])O C01271 [0,2,0,0,0,0|2,0,0]=4 286 B7R0.5 CCCC(=O)C(=O)O C06255 [0,2,0,0,0,0|1,0,1]=4 287 B7R0.5 C[Se]CC(=O)C(=O)O C18904 [0,2,0,0,0,0|0,1,1]=4 288 B7R0.5 O=CCC(=O)C(=O)O C02150 [0,2,0,0,0,0|0,0,2]=4 289 B7R0.10 CCC(=O)C(O)CC C02948 [0,2,0,0,0,0|1,0,0]=3 290 B7R0.10 CSC(=O)[C@H](O)CO C03804 [0,2,0,0,0,0|2,0,0]=4 291 B7R0.10 O=C(CO)[C@@H](O)CO C02045 [0,2,0,0,0,0|0,0,0]=2 292 B7R0.10 O=C(CO)[C@H](O)CO C02022 [0,2,0,0,0,0|0,0,0]=2 293 B7R0.10 OC[C@@H](O)[C@H](O)CO C16884 [0,2,0,0,0,0|0,0,2]=4 294 B7R0.10 OC[C@H](O)[C@H](O)CO C00503 [0,2,0,0,0,0|0,0,2]=4 295 B7R0.16 CC(C)C(=O)C(=O)O C00141 [0,2,0,0,0,0|1,0,1]=4 296 B7R0.16 O=C(O)C(=O)C(=O)O C00830 [0,2,0,0,0,0|0,0,2]=4 297 B7R0.18 NC(CO)(CO)CO C07182 [0,2,0,0,0,0|0,0,2]=4 298 B5R1.2 O=C1CCO1 C19297 [1,0,0,1,0,0|1,0,0]=3 299 B5R1.3 OCC1CO1 C10920 [1,0,0,1,0,0|0,0,2]=4 300 B7R1.3 O=C1CCCCC1 C00414 [0,1,0,1,0,0|2,0,0]=4 301 B7R1.3 O=C1CCCCO1 C02240 [0,1,0,1,0,0|2,0,0]=4 302 B7R1.4 NC1CCOC1=O C02926 [0,1,0,1,0,0|2,0,0]=4 303 B7R1.4 NC1CONC1=O C06682 [0,1,0,1,0,0|2,0,0]=4 304 B7R1.4 N[C@H]1CCOC1=O C19777 [0,1,0,1,0,0|2,0,0]=4 305 B7R1.4 [C@@H]1(N)CONC1=O C08057 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.15 [*][C@@H]1OC(=O)[C@@H]1[*] C21657 [0,1,0,1,0,0|2,0,0]=4