0 B6R0.2 CC(=O)CC(=O)O C00164 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.2 CC(=O)CC(=O)[O-] C17688 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.2 CC(=O)CC(C)=O C15499 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.2 CC(=O)CC(C)C C19263 [0,0,0,0,0,0|0,0,0]=0 4 B6R0.2 CC(=O)CC(N)=O C11106 [0,0,0,0,0,0|2,0,1]=3 5 B6R0.2 CC(C)CC(=O)O C08262 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.2 CC(C)OC(=S)S C19127 [0,0,0,0,0,0|2,1,0]=3 7 B6R0.2 CC(O)CC(N)=O C11109 [0,0,0,0,0,0|2,0,0]=2 8 B6R0.2 CN(C)CC(=O)O C01026 [0,0,0,0,0,0|2,0,0]=2 9 B6R0.2 C[C@@H](O)CC(=O)O C01089 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.2 C[C@H](O)CC(=O)O C03197 [0,0,0,0,0,0|2,0,0]=2 11 B6R0.2 C[S+](C)CC(=O)O C03392 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.2 NC(=O)CC(=O)O C04131 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.2 O=C(O)CC(=O)O C00383 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.2 O=C(O)CC(=O)O C02028 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.2 O=C(O)CC(=O)O C04025 [0,0,0,0,0,0|3,0,1]=4 16 B6R0.2 [*]C(=O)CC(=O)O C01656 [0,0,0,0,0,0|3,0,1]=4 17 B6R0.2 [*]C(O)CC(=O)O C03834 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 C#CCC(=O)O C06144 [1,0,0,0,0,0|1,0,2]=4 19 B5R0.1 C=COC(C)=O C19309 [1,0,0,0,0,0|1,0,2]=4 20 B5R0.1 C=COC(C)=O C19546 [1,0,0,0,0,0|1,0,2]=4 21 B5R0.1 CC(=O)NCN C02297 [1,0,0,0,0,0|2,0,0]=3 22 B5R0.1 CC(C)=CC=O C07330 [1,0,0,0,0,0|0,0,2]=3 23 B5R0.1 CC(C)=CCO C01390 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 CC(C)CC=O C07329 [1,0,0,0,0,0|0,0,0]=1 25 B5R0.1 CC(C)CCN C02640 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.1 CC(C)CCO C07328 [1,0,0,0,0,0|0,0,2]=3 27 B5R0.1 CC(C)CNO C21369 [1,0,0,0,0,0|1,0,1]=3 28 B5R0.1 CC(C)\C=N/O C20315 [1,0,0,0,0,0|1,0,2]=4 29 B5R0.1 CC(C)\C=N\O C03219 [1,0,0,0,0,0|1,0,2]=4 30 B5R0.1 CC(O)CCO C20335 [1,0,0,0,0,0|1,0,2]=4 31 B5R0.1 CCCC(=O)O C00246 [1,0,0,0,0,0|1,0,0]=2 32 B5R0.1 CCCC(C)=O C01949 [1,0,0,0,0,0|0,0,0]=1 33 B5R0.1 CCNC(C)=O C21404 [1,0,0,0,0,0|1,0,0]=2 34 B5R0.1 CCOC(C)=O C00849 [1,0,0,0,0,0|1,0,0]=2 35 B5R0.1 CCOC(N)=O C01537 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.1 CNCC(=O)O C00213 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.1 CSCC(=O)O C03173 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.1 C\C=C\C(=O)O C01771 [1,0,0,0,0,0|1,0,2]=4 39 B5R0.1 NC(=O)NCO C06384 [1,0,0,0,0,0|3,0,0]=4 40 B5R0.1 NCCC(=O)O C00099 [1,0,0,0,0,0|2,0,0]=3 41 B5R0.1 NCCC(N)=O C19779 [1,0,0,0,0,0|2,0,0]=3 42 B5R0.1 NCCS(=O)O C00519 [1,0,0,0,0,0|3,0,0]=4 43 B5R0.1 NCNC(N)=O C06383 [1,0,0,0,0,0|3,0,0]=4 44 B5R0.1 O=C(O)CCO C01013 [1,0,0,0,0,0|2,0,0]=3 45 B5R0.1 O=CCC(=O)O C00222 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.1 P(=O)(O)OCC C18401 [1,0,0,0,0,0|3,0,0]=4 47 B5R0.1 [*]C(=O)OCC C04202 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.1 [*]CCC(=O)O C00347 [1,0,0,0,0,0|2,0,0]=3 49 B5R0.1 [*]CCC(=O)O C00638 [1,0,0,0,0,0|2,0,0]=3 50 B5R0.1 [*]COC([*])=O C02434 [1,0,0,0,0,0|3,0,0]=4 51 B7R0.2 CCC(=O)CC(=O)O C02233 [0,1,0,0,0,0|2,0,1]=4 52 B7R0.2 CN(CC(=O)O)N=O C19286 [0,1,0,0,0,0|3,0,0]=4 53 B7R0.2 NCC(O)CC(=O)O C03678 [0,1,0,0,0,0|2,0,0]=3 54 B7R0.2 [*]CC([*])OC(C)=O C12282 [0,1,0,0,0,0|2,0,0]=3 55 B7R0.2 [*]OC(C)CC([*])=O C06143 [0,1,0,0,0,0|2,0,0]=3 56 B7R0.2 [*]O[C@H](C)CC([*])=O C11551 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.2 [*]O[C@H](C)CC([*])=O C11552 [0,1,0,0,0,0|2,0,0]=3 58 B7R0.2 [*]SC(=O)CC(C)=O C05744 [0,1,0,0,0,0|2,0,1]=4 59 B7R0.2 [*]SC(=O)C[C@@H](C)O C04618 [0,1,0,0,0,0|2,0,0]=3 60 B7R0.2 [*]SC(=O)C[C@@H]([*])O C01271 [0,1,0,0,0,0|3,0,0]=4 61 B7R0.9 CC(C)(O)CC(=O)O C20827 [0,1,0,0,0,0|1,0,0]=2 62 B7R0.9 CC(C)OP(C)(=O)F C11764 [0,1,0,0,0,0|2,0,0]=3 63 B7R0.9 CC(O)C[N+](C)(C)C C02224 [0,1,0,0,0,0|1,0,2]=4 64 B7R0.9 C[As+](C)(C)CC(=O)[O-] C19331 [0,1,0,0,0,0|2,0,0]=3 65 B7R0.9 C[C@H](O)CP(=O)(O)O C06452 [0,1,0,0,0,0|3,0,0]=4 66 B7R0.9 C[N+](C)(C)CC(=O)[O-] C00719 [0,1,0,0,0,0|2,0,0]=3 67 B7R0.16 CC(=O)C(N)C(=O)O C03214 [0,1,0,0,0,0|2,0,1]=4 68 B7R0.16 CC(=O)[C@H](N)C(=O)O C03508 [0,1,0,0,0,0|2,0,1]=4 69 B7R0.16 CC(C)C(=O)C(=O)O C00141 [0,1,0,0,0,0|1,0,1]=3 70 B7R0.16 CC(C)C(N)C(=O)O C16436 [0,1,0,0,0,0|1,0,0]=2 71 B7R0.16 CC(C)[C@@H](N)C(=O)O C06417 [0,1,0,0,0,0|1,0,0]=2 72 B7R0.16 CC(C)[C@H](N)C(=O)O C00183 [0,1,0,0,0,0|1,0,0]=2 73 B7R0.16 CC(O)C(O)C(N)=O C11108 [0,1,0,0,0,0|2,0,0]=3 74 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O C12317 [0,1,0,0,0,0|2,0,0]=3 75 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O C00188 [0,1,0,0,0,0|2,0,0]=3 76 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O C00820 [0,1,0,0,0,0|2,0,0]=3 77 B7R0.16 C[C@H](O)[C@H](N)C(=O)O C05519 [0,1,0,0,0,0|2,0,0]=3 78 B7R0.16 [*]C([*])[C@H](N)C(=O)O C04313 [0,1,0,0,0,0|3,0,0]=4 79 B7R0.16 [*][C@H](O)[C@@H]([*])C(=O)O C21645 [0,1,0,0,0,0|3,0,0]=4 80 B7R1.2 O=C1CCC(=O)N1 C07273 [0,0,0,1,0,0|2,0,1]=4 81 B7R1.2 O=C1CCC(=O)O1 C19524 [0,0,0,1,0,0|2,0,1]=4 82 B5R0.5 CC(=N)C(=O)O C20904 [0,0,0,0,1,0|2,0,1]=4 83 B5R0.5 CC(=O)C(=O)O C00022 [0,0,0,0,1,0|2,0,1]=4 84 B5R0.5 CC(=O)C(C)=O C00741 [0,0,0,0,1,0|1,0,1]=3 85 B5R0.5 CC(=O)C(C)O C00466 [0,0,0,0,1,0|1,0,0]=2 86 B5R0.5 CC(=O)N(C)C C20339 [0,0,0,0,1,0|1,0,0]=2 87 B5R0.5 CC(=O)[C@@H](C)O C00810 [0,0,0,0,1,0|1,0,0]=2 88 B5R0.5 CC(=O)[C@H](C)O C01769 [0,0,0,0,1,0|1,0,0]=2 89 B5R0.5 CC(C)C(=O)O C02632 [0,0,0,0,1,0|1,0,0]=2 90 B5R0.5 CC(C)[N+](=O)[O-] C02116 [0,0,0,0,1,0|2,0,0]=3 91 B5R0.5 CC(N)C(=O)O C01401 [0,0,0,0,1,0|2,0,0]=3 92 B5R0.5 CC(O)C(=O)O C01432 [0,0,0,0,1,0|2,0,0]=3 93 B5R0.5 CN(C)C(=O)Cl C19175 [0,0,0,0,1,0|2,0,0]=3 94 B5R0.5 CN(C)C(=S)[S-] C11223 [0,0,0,0,1,0|2,1,0]=4 95 B5R0.5 CN(C)C(=S)[S-] C15229 [0,0,0,0,1,0|2,1,0]=4 96 B5R0.5 C[C@@H](N)C(=O)O C00133 [0,0,0,0,1,0|2,0,0]=3 97 B5R0.5 C[C@@H](O)C(=O)O C00256 [0,0,0,0,1,0|2,0,0]=3 98 B5R0.5 C[C@@H](O)[C@@H](C)O C03044 [0,0,0,0,1,0|1,0,2]=4 99 B5R0.5 C[C@H](Cl)C(=O)O C20608 [0,0,0,0,1,0|2,0,0]=3 100 B5R0.5 C[C@H](N)C(=O)O C00041 [0,0,0,0,1,0|2,0,0]=3 101 B5R0.5 C[C@H](O)C(=O)O C00186 [0,0,0,0,1,0|2,0,0]=3 102 B5R0.5 C[C@H](O)[C@@H](C)O C20657 [0,0,0,0,1,0|1,0,2]=4 103 B5R0.5 C[C@H](O)[C@H](C)O C03046 [0,0,0,0,1,0|1,0,2]=4 104 B5R0.5 O=C(Cl)C(Cl)Cl C14867 [0,0,0,0,1,0|3,0,0]=4 105 B5R0.5 O=C(O)C(Br)Br C20123 [0,0,0,0,1,0|3,0,0]=4 106 B5R0.5 O=C(O)C(Cl)Br C19212 [0,0,0,0,1,0|3,0,0]=4 107 B5R0.5 O=C(O)C(Cl)Cl C11149 [0,0,0,0,1,0|3,0,0]=4 108 B5R0.5 [*]C(=O)C([*])O C01398 [0,0,0,0,1,0|3,0,0]=4 109 B5R0.5 [*]C(=O)[C@H]([*])N C01076 [0,0,0,0,1,0|3,0,0]=4 110 B5R0.5 [*]C(C)C(=O)O C06389 [0,0,0,0,1,0|2,0,0]=3 111 B5R0.5 [*]C(N)C(=O)O C00045 [0,0,0,0,1,0|3,0,0]=4 112 B5R0.5 [*]C(N)C(=O)O C05167 [0,0,0,0,1,0|3,0,0]=4 113 B5R0.5 [*]C(O)C(=O)O C02929 [0,0,0,0,1,0|3,0,0]=4 114 B5R0.5 [*]C([*])C(=O)O C02103 [0,0,0,0,1,0|3,0,0]=4 115 B5R0.5 [*]C([*])C(=O)O C15564 [0,0,0,0,1,0|3,0,0]=4 116 B5R0.5 [*][C@@H](N)C(=O)O C00405 [0,0,0,0,1,0|3,0,0]=4 117 B5R0.5 [*][C@@H](O)C(=O)O C02489 [0,0,0,0,1,0|3,0,0]=4 118 B5R0.5 [*][C@H](N)C(=O)O C00151 [0,0,0,0,1,0|3,0,0]=4 119 B5R0.5 [*][C@H](O)C(=O)O C15565 [0,0,0,0,1,0|3,0,0]=4 120 B7R0.6 CC(=O)NNC(C)=O C16622 [0,0,0,0,0,1|2,0,1]=4 121 B7R0.6 CC(C)CCC(=O)O C21399 [0,0,0,0,0,1|1,0,0]=2 122 B7R0.6 C[S+](C)CCC(=O)[O-] C04022 [0,0,0,0,0,1|2,0,0]=3 123 B4R0.1 C(=O)C(C)O C05999 [2,0,0,0,0,0|1,0,0]=3 124 B4R0.1 C(=O)N(C)C C03134 [2,0,0,0,0,0|1,0,0]=3 125 B4R0.1 C=C(C)CCl C19363 [2,0,0,0,0,0|2,0,0]=4 126 B4R0.1 C=CC(C)=O C20701 [2,0,0,0,0,0|0,0,2]=4 127 B4R0.1 CC(=O)C=O C00546 [2,0,0,0,0,0|1,0,1]=4 128 B4R0.1 CC(=O)CN C01888 [2,0,0,0,0,0|1,0,0]=3 129 B4R0.1 CC(=O)CO C05235 [2,0,0,0,0,0|1,0,0]=3 130 B4R0.1 CC(=O)NN C07447 [2,0,0,0,0,0|2,0,0]=4 131 B4R0.1 CC(=O)NO C06808 [2,0,0,0,0,0|2,0,0]=4 132 B4R0.1 CC(C)=CCl C19206 [2,0,0,0,0,0|1,0,1]=4 133 B4R0.1 CC(C)C#N C02420 [2,0,0,0,0,0|1,0,1]=4 134 B4R0.1 CC(C)CN C02787 [2,0,0,0,0,0|1,0,0]=3 135 B4R0.1 CC(C)CO C14710 [2,0,0,0,0,0|0,0,1]=3 136 B4R0.1 CC(Cl)CCl C19034 [2,0,0,0,0,0|2,0,0]=4 137 B4R0.1 CC(O)CN C05771 [2,0,0,0,0,0|2,0,0]=4 138 B4R0.1 CC(O)CO C00583 [2,0,0,0,0,0|1,0,1]=4 139 B4R0.1 CCC(=O)O C00163 [2,0,0,0,0,0|1,0,0]=3 140 B4R0.1 CCC(C)=O C02845 [2,0,0,0,0,0|0,0,0]=2 141 B4R0.1 CCC(C)N C18706 [2,0,0,0,0,0|1,0,0]=3 142 B4R0.1 CC[N+](=O)[O-] C01837 [2,0,0,0,0,0|2,0,0]=4 143 B4R0.1 CN(C)N=O C14704 [2,0,0,0,0,0|2,0,0]=4 144 B4R0.1 CNC(N)=O C16363 [2,0,0,0,0,0|2,0,0]=4 145 B4R0.1 COC(C)=O C17530 [2,0,0,0,0,0|1,0,0]=3 146 B4R0.1 COC(N)=O C19445 [2,0,0,0,0,0|2,0,0]=4 147 B4R0.1 C[C@@H](O)C=O C00937 [2,0,0,0,0,0|1,0,0]=3 148 B4R0.1 C[C@@H](O)CN C03194 [2,0,0,0,0,0|2,0,0]=4 149 B4R0.1 C[C@@H](O)CO C02912 [2,0,0,0,0,0|1,0,1]=4 150 B4R0.1 C[C@H](O)C=O C00424 [2,0,0,0,0,0|1,0,0]=3 151 B4R0.1 C[C@H](O)CO C02917 [2,0,0,0,0,0|1,0,1]=4 152 B4R0.1 NC(=O)CF C18675 [2,0,0,0,0,0|2,0,0]=4 153 B4R0.1 NCC(=O)O C00037 [2,0,0,0,0,0|2,0,0]=4 154 B4R0.1 O=C(Cl)CCl C14859 [2,0,0,0,0,0|2,0,0]=4 155 B4R0.1 O=C(O)CCl C06755 [2,0,0,0,0,0|2,0,0]=4 156 B4R0.1 O=C(O)CF C06108 [2,0,0,0,0,0|2,0,0]=4 157 B4R0.1 O=C(O)CO C00160 [2,0,0,0,0,0|2,0,0]=4 158 B4R0.1 O=C(O)CO C03547 [2,0,0,0,0,0|2,0,0]=4 159 B4R0.1 O=C(O)CS C02086 [2,0,0,0,0,0|2,0,0]=4 160 B4R0.1 O=C([O-])CF C18588 [2,0,0,0,0,0|2,0,0]=4 161 B4R0.1 O=CC(Cl)Cl C14858 [2,0,0,0,0,0|2,0,0]=4 162 B4R0.1 [*]C(=O)CO C03667 [2,0,0,0,0,0|2,0,0]=4 163 B4R0.1 [*]C(=O)OC C03395 [2,0,0,0,0,0|2,0,0]=4 164 B4R0.1 [*]C(O)C=O C01370 [2,0,0,0,0,0|2,0,0]=4 165 B4R0.1 [*]C(O)C=O C06461 [2,0,0,0,0,0|2,0,0]=4 166 B4R0.1 [*]CC(=O)O C01812 [2,0,0,0,0,0|2,0,0]=4 167 B4R0.1 [*]CC([*])C C19505 [2,0,0,0,0,0|2,0,0]=4 168 B4R0.1 [*]NC(C)=O C02998 [2,0,0,0,0,0|2,0,0]=4 169 B4R0.1 [*]OC(C)=O C01883 [2,0,0,0,0,0|2,0,0]=4 170 B4R0.1 [*]OC(C)=O C03707 [2,0,0,0,0,0|2,0,0]=4 171 B4R0.1 [*]SC(C)=O C03939 [2,0,0,0,0,0|2,0,0]=4 172 B4R0.1 [*]SC(C)=O C04334 [2,0,0,0,0,0|2,0,0]=4 173 B4R0.2 C#CCC=O C06145 [2,0,0,0,0,0|0,0,2]=4 174 B4R0.2 C=CCCN C12244 [2,0,0,0,0,0|1,0,1]=4 175 B4R0.2 CCC=S=O C08389 [2,0,0,0,0,0|1,0,1]=4 176 B4R0.2 CCCC=O C01412 [2,0,0,0,0,0|0,0,0]=2 177 B4R0.2 CCCCO C06142 [2,0,0,0,0,0|0,0,2]=4 178 B4R0.2 CCOCC C13240 [2,0,0,0,0,0|1,0,1]=4 179 B4R0.2 CCSCC C02272 [2,0,0,0,0,0|1,0,1]=4 180 B4R0.2 C\C=C\C=O C19377 [2,0,0,0,0,0|0,0,2]=4 181 B4R0.2 NCCC=O C05665 [2,0,0,0,0,0|1,0,0]=3 182 B4R0.2 O=CCC=O C19440 [2,0,0,0,0,0|1,0,1]=4 183 B4R0.2 O=CCCO C00969 [2,0,0,0,0,0|1,0,0]=3 184 B4R0.2 [*]CCC=O C00609 [2,0,0,0,0,0|1,0,0]=3 185 B6R0.1 C=CC(=O)OCC C19238 [1,1,0,0,0,0|1,0,1]=4 186 B6R0.1 COCC(=O)OC C14601 [1,1,0,0,0,0|1,0,0]=3 187 B6R0.1 [*]CCC(=O)S[*] C00173 [1,1,0,0,0,0|2,0,0]=4 188 B6R0.1 [*]CCC(=O)S[*] C20683 [1,1,0,0,0,0|2,0,0]=4 189 B6R0.1 [*]OCC(=O)CO C02446 [1,1,0,0,0,0|2,0,0]=4 190 B6R0.1 [*]SC(=O)CCC C05745 [1,1,0,0,0,0|1,0,0]=3 191 B6R0.3 CC(CN)C(=O)O C05145 [1,1,0,0,0,0|2,0,0]=4 192 B6R0.3 CC(CO)C(=O)O C01188 [1,1,0,0,0,0|2,0,0]=4 193 B6R0.3 CCC(=N)C(=O)O C20905 [1,1,0,0,0,0|1,0,1]=4 194 B6R0.3 CCC(=O)C(=O)O C00109 [1,1,0,0,0,0|1,0,1]=4 195 B6R0.3 CCC(C)C(=O)O C18319 [1,1,0,0,0,0|1,0,0]=3 196 B6R0.3 CC[C@@H](N)C(=O)O C02261 [1,1,0,0,0,0|1,0,0]=3 197 B6R0.3 CC[C@H](N)C(=O)O C02356 [1,1,0,0,0,0|1,0,0]=3 198 B6R0.3 CC[C@H](O)C(=O)O C05984 [1,1,0,0,0,0|1,0,0]=3 199 B6R0.3 CN[C@@H](C)C(=O)O C02721 [1,1,0,0,0,0|2,0,0]=4 200 B6R0.3 C[C@@H](CN)C(=O)O C03284 [1,1,0,0,0,0|2,0,0]=4 201 B6R0.3 C[C@@H](CO)C(=O)O C06001 [1,1,0,0,0,0|2,0,0]=4 202 B6R0.3 C[C@H](CN)C(=O)O C01205 [1,1,0,0,0,0|2,0,0]=4 203 B6R0.3 NC(CO)C(=O)O C00716 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.3 NC(CS)C(=O)O C00736 [1,1,0,0,0,0|2,0,0]=4 205 B6R0.3 NCC(F)C(=O)O C16632 [1,1,0,0,0,0|2,0,0]=4 206 B6R0.3 NCC(N)C(=O)O C06393 [1,1,0,0,0,0|2,0,0]=4 207 B6R0.3 NC[C@H](N)C(=O)O C03401 [1,1,0,0,0,0|2,0,0]=4 208 B6R0.3 N[C@@H](CCl)C(=O)O C02635 [1,1,0,0,0,0|2,0,0]=4 209 B6R0.3 N[C@@H](CO)C(=O)O C00065 [1,1,0,0,0,0|2,0,0]=4 210 B6R0.3 N[C@@H](CS)C(=O)O C00097 [1,1,0,0,0,0|2,0,0]=4 211 B6R0.3 N[C@H](CCl)C(=O)O C02634 [1,1,0,0,0,0|2,0,0]=4 212 B6R0.3 N[C@H](CF)C(=O)O C02638 [1,1,0,0,0,0|2,0,0]=4 213 B6R0.3 N[C@H](CO)C(=O)O C00740 [1,1,0,0,0,0|2,0,0]=4 214 B6R0.3 N[C@H](CS)C(=O)O C00793 [1,1,0,0,0,0|2,0,0]=4 215 B6R0.3 O=C(O)[C@@H](O)CS C05823 [1,1,0,0,0,0|2,0,0]=4 216 B6R0.3 O=C(O)[C@H](O)CO C00258 [1,1,0,0,0,0|2,0,0]=4 217 B6R0.3 [*]C(=O)[C@@H](N)CS C21487 [1,1,0,0,0,0|2,0,0]=4 218 B6R0.3 [*]CC(N)C(=O)O C17266 [1,1,0,0,0,0|2,0,0]=4 219 B6R0.3 [*]CC(O)C(=O)O C05102 [1,1,0,0,0,0|2,0,0]=4 220 B6R0.3 [*]C[C@H](N)C(=O)O C01021 [1,1,0,0,0,0|2,0,0]=4 221 B6R0.3 [*][C@H](NC)C(=O)O C03148 [1,1,0,0,0,0|2,0,0]=4 222 B6R0.3 [SeH]C[C@H](N)C(=O)O C05688 [1,1,0,0,0,0|2,0,0]=4 223 B6R0.4 C(=N/OC)C(C)C C03982 [1,1,0,0,0,0|1,0,1]=4 224 B6R0.4 CC(=O)SCCN C03537 [1,1,0,0,0,0|1,0,0]=3 225 B6R0.4 CC(C)CCC=O C02373 [1,1,0,0,0,0|0,0,0]=2 226 B6R0.4 CC(C)C\C=N\O C17255 [1,1,0,0,0,0|0,0,1]=3 227 B6R0.4 CCCCC(=O)O C00803 [1,1,0,0,0,0|1,0,0]=3 228 B6R0.4 CCCCC(N)=O C01842 [1,1,0,0,0,0|1,0,0]=3 229 B6R0.4 CCCOC(N)=O C19514 [1,1,0,0,0,0|1,0,0]=3 230 B6R0.4 CCNCC(=O)O C11735 [1,1,0,0,0,0|1,0,0]=3 231 B6R0.4 CSCCC(=O)O C08276 [1,1,0,0,0,0|1,0,0]=3 232 B6R0.4 NCCCC(=O)O C00334 [1,1,0,0,0,0|1,0,0]=3 233 B6R0.4 O=C(O)CCCO C00989 [1,1,0,0,0,0|1,0,0]=3 234 B6R0.4 O=C(O)CCCO C01991 [1,1,0,0,0,0|1,0,0]=3 235 B6R0.4 O=C(O)CCCS C21736 [1,1,0,0,0,0|1,0,0]=3 236 B6R0.4 O=CCCC(=O)O C00232 [1,1,0,0,0,0|1,0,1]=4 237 B6R0.4 [*]C(=O)NCCO C04080 [1,1,0,0,0,0|2,0,0]=4 238 B6R0.4 [*]CCNC(C)=O C15535 [1,1,0,0,0,0|1,0,0]=3 239 B6R0.5 CCOS(C)(=O)=O C19239 [1,1,0,0,0,0|2,0,0]=4 240 B6R0.5 C[N+](C)(C)CC=O C00576 [1,1,0,0,0,0|1,0,0]=3 241 B6R0.7 CC(C)(N)C(=O)O C03665 [0,1,0,0,1,0|1,0,0]=3 242 B6R0.7 CC(C)(O)C(=O)O C21297 [0,1,0,0,1,0|1,0,0]=3 243 B6R0.7 CC(Cl)(Cl)C(=O)O C18600 [0,1,0,0,1,0|2,0,0]=4 244 B8R0.9 [*]C(=O)OCC(O)CO C01885 [0,1,0,0,0,1|2,0,0]=4 245 B8R0.23 C=C(CC(=O)O)C(C)C C11950 [0,1,0,0,0,1|1,0,0]=3 246 B8R0.23 CC(C)C(=O)CC(=O)O C03467 [0,1,0,0,0,1|1,0,0]=3 247 B8R0.23 CC(C)CC(=O)C(=O)O C00233 [0,1,0,0,0,1|1,0,0]=3 248 B8R0.23 CC(C)CC(N)C(=O)O C16439 [0,1,0,0,0,1|1,0,0]=3 249 B8R0.23 CC(C)C[C@@H](N)C(=O)O C01570 [0,1,0,0,0,1|1,0,0]=3 250 B8R0.23 CC(C)C[C@@H](O)C(=O)O C03264 [0,1,0,0,0,1|1,0,0]=3 251 B8R0.23 CC(C)C[C@H](N)C(=O)O C00123 [0,1,0,0,0,1|1,0,0]=3 252 B8R0.23 CC(C)[C@H](N)CC(=O)O C02486 [0,1,0,0,0,1|1,0,0]=3 253 B8R0.23 CC(O)CC(=O)C(=O)O C03589 [0,1,0,0,0,1|2,0,0]=4 254 B8R0.23 C[C@H](N)C[C@@H](N)C(=O)O C03943 [0,1,0,0,0,1|2,0,0]=4 255 B8R0.29 CC(O)COC(C)(C)C C19356 [0,1,0,0,0,1|0,0,2]=4 256 B8R0.29 C[N+](C)(C)CCC(=O)[O-] C08263 [0,1,0,0,0,1|2,0,0]=4 257 B8R0.2 CC(=O)C(=O)[C@@H](O)CO C11838 [0,2,0,0,0,0|1,0,1]=4 258 B8R0.2 CC(=O)[C@@H](O)[C@H](O)CO C06257 [0,2,0,0,0,0|1,0,0]=3 259 B8R0.2 CCC(C)C(=O)C(=O)O C03465 [0,2,0,0,0,0|1,0,1]=4 260 B8R0.2 CCC(C)C(N)C(=O)O C16434 [0,2,0,0,0,0|1,0,0]=3 261 B8R0.2 CC[C@@H](C)C(=O)C(=O)O C06008 [0,2,0,0,0,0|1,0,1]=4 262 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O C06418 [0,2,0,0,0,0|1,0,0]=3 263 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O C21096 [0,2,0,0,0,0|1,0,0]=3 264 B8R0.2 CC[C@H](C)C(=O)C(=O)O C00671 [0,2,0,0,0,0|1,0,1]=4 265 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O C21092 [0,2,0,0,0,0|1,0,0]=3 266 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O C00407 [0,2,0,0,0,0|1,0,0]=3 267 B8R0.2 N[C@H](C(=O)O)[C@H](O)CF C15533 [0,2,0,0,0,0|2,0,0]=4 268 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO C06056 [0,2,0,0,0,0|2,0,0]=4 269 B8R0.2 O=C(O)[C@@H](O)[C@H](O)CO C21649 [0,2,0,0,0,0|2,0,0]=4 270 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO C01620 [0,2,0,0,0,0|2,0,0]=4 271 B8R0.2 O=C(O)[C@H](O)[C@H](O)CO C21593 [0,2,0,0,0,0|2,0,0]=4 272 B8R0.5 CCOC(=O)CC(C)=O C03500 [0,2,0,0,0,0|1,0,1]=4 273 B8R0.5 CCOC(=O)CC(C)C C12290 [0,2,0,0,0,0|0,0,0]=2 274 B8R0.5 CCOC(=O)C[C@@H](C)O C03499 [0,2,0,0,0,0|1,0,0]=3 275 B8R0.16 CCN(CC)CC(=O)O C16647 [0,2,0,0,0,0|2,0,0]=4 276 B8R0.16 [*]C(=O)OC(CO)CO C02112 [0,2,0,0,0,0|2,0,0]=4 277 B8R0.27 CC(C)(O)C(=O)C(=O)O C04181 [0,2,0,0,0,0|1,0,1]=4 278 B8R0.27 CC(C)(O)C(O)C(=O)O C04039 [0,2,0,0,0,0|1,0,0]=3 279 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O C04272 [0,2,0,0,0,0|1,0,0]=3 280 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O C07418 [0,2,0,0,0,0|1,0,0]=3 281 B8R0.18 CC(C)[C@H](NO)C(=O)O C20313 [0,2,0,0,0,0|1,0,0]=3 282 B6R1.2 CC1=NCCC1 C20808 [1,0,0,1,0,0|1,0,0]=3 283 B6R1.2 C[C@@H]1CCCN1 C20809 [1,0,0,1,0,0|1,0,1]=4 284 B6R1.2 C[N+]1=CCCC1 C06178 [1,0,0,1,0,0|2,0,0]=4 285 B6R1.2 O=C1CCCC1 C00557 [1,0,0,1,0,0|0,0,0]=2 286 B6R1.2 O=C1CCCO1 C01770 [1,0,0,1,0,0|1,0,0]=3 287 B6R1.2 O=C1NCCO1 C06695 [1,0,0,1,0,0|2,0,0]=4 288 B6R1.2 O=C1OCCO1 C20363 [1,0,0,1,0,0|2,0,0]=4 289 B6R1.2 OC1CCCC1 C02020 [1,0,0,1,0,0|0,0,2]=4 290 B6R1.5 CC1CC(=O)O1 C19201 [1,0,0,1,0,0|1,0,0]=3 291 B6R1.11 O=C(O)C1CC1 C16267 [1,0,0,1,0,0|1,0,0]=3 292 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,0,0,1,0,1|1,0,1]=4 293 B8R1.4 C[C@H]1CC=CC(=O)O1 C08502 [0,1,0,1,0,0|1,0,1]=4 294 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,1,0,1,0,0|1,0,1]=4 295 B8R1.4 O=C1CCCC(O)C1 C03228 [0,1,0,1,0,0|1,0,0]=3 296 B8R0.28 CC(=O)CCC=C(C)C C07287 [0,0,0,0,0,2|0,0,1]=3 297 B8R0.28 CC(=O)OCCC(C)C C12296 [0,0,0,0,0,2|0,0,0]=2 298 B8R0.28 CC(=O)OC\N=[N+](\C)[O-] C19258 [0,0,0,0,0,2|2,0,0]=4 299 B8R0.28 CC(C)=CCCC(C)O C07288 [0,0,0,0,0,2|2,0,0]=4