0 B6R0.2 CC(=O)CC(=O)O C00164 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.2 CC(=O)CC(=O)[O-] C17688 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.2 CC(=O)CC(C)=O C15499 [0,0,0,0,0,0|1,0,0]=1 3 B6R0.2 CC(=O)CC(C)C C19263 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.2 CC(=O)CC(N)=O C11106 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.2 CC(C)CC(=O)O C08262 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.2 CC(C)OC(=S)S C19127 [0,0,0,0,0,0|2,1,1]=4 7 B6R0.2 CC(O)CC(N)=O C11109 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.2 CN(C)CC(=O)O C01026 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.2 C[C@@H](O)CC(=O)O C01089 [0,0,0,0,0,0|2,0,2]=4 10 B6R0.2 C[C@H](O)CC(=O)O C03197 [0,0,0,0,0,0|2,0,2]=4 11 B6R0.2 C[S+](C)CC(=O)O C03392 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.2 NC(=O)CC(=O)O C04131 [0,0,0,0,0,0|3,0,0]=3 13 B6R0.2 NC(=O)NC(=O)O C01010 [0,0,0,0,0,0|3,0,0]=3 14 B6R0.2 NC(=O)NC(N)=O C06555 [0,0,0,0,0,0|3,0,0]=3 15 B6R0.2 O=C(O)CC(=O)O C00383 [0,0,0,0,0,0|3,0,0]=3 16 B6R0.2 O=C(O)CC(=O)O C02028 [0,0,0,0,0,0|3,0,0]=3 17 B6R0.2 O=C(O)CC(=O)O C04025 [0,0,0,0,0,0|3,0,0]=3 18 B6R0.2 [*]C(=O)CC(=O)O C01656 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.1 C=COC(C)=O C19309 [1,0,0,0,0,0|0,0,1]=2 20 B5R0.1 C=COC(C)=O C19546 [1,0,0,0,0,0|0,0,1]=2 21 B5R0.1 CC(=O)NCN C02297 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.1 CC(C)=CC=O C07330 [1,0,0,0,0,0|2,0,0]=3 23 B5R0.1 CC(C)CC=O C07329 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 CCCC(=O)O C00246 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 CCCC(C)=O C01949 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.1 CCNC(C)=O C21404 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.1 CCOC(C)=O C00849 [1,0,0,0,0,0|0,0,1]=2 28 B5R0.1 CCOC(N)=O C01537 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.1 CNCC(=O)O C00213 [1,0,0,0,0,0|3,0,0]=4 30 B5R0.1 CSCC(=O)O C03173 [1,0,0,0,0,0|3,0,0]=4 31 B5R0.1 C\C=C\C(=O)O C01771 [1,0,0,0,0,0|2,0,0]=3 32 B5R0.1 N\C=C/C(=O)O C20253 [1,0,0,0,0,0|3,0,0]=4 33 B5R0.1 O=C(O)\C=C/Cl C06615 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.1 O=C(O)\C=C\Cl C06614 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.1 O=C(O)\C=C\O C12069 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.1 O=CCC(=O)O C00222 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.1 P(=O)(O)OCC C18401 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.1 [*]C(=O)OCC C04202 [1,0,0,0,0,0|1,0,1]=3 39 B5R0.1 [*]COC([*])=O C02434 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 [*]\C=C\C(=O)O C11823 [1,0,0,0,0,0|3,0,0]=4 41 B7R0.2 CCC(=O)CC(=O)O C02233 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.2 CN(CC(=O)O)N=O C19286 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.2 COC(=O)NC(N)=O C10899 [0,1,0,0,0,0|2,0,0]=3 44 B7R0.2 [*]CC([*])OC(C)=O C12282 [0,1,0,0,0,0|1,0,1]=3 45 B7R0.2 [*]SC(=O)CC(=O)O C01209 [0,1,0,0,0,0|3,0,0]=4 46 B7R0.2 [*]SC(=O)CC(C)=O C05744 [0,1,0,0,0,0|2,0,0]=3 47 B7R0.2 [*]SC(=O)CC(N)=O C21430 [0,1,0,0,0,0|3,0,0]=4 48 B7R0.2 [*]SC(=O)CC([*])=O C00685 [0,1,0,0,0,0|3,0,0]=4 49 B7R0.9 CC(=O)OP(=O)(O)O C00227 [0,1,0,0,0,0|2,0,0]=3 50 B7R0.9 CC(C)OP(C)(=O)F C11764 [0,1,0,0,0,0|2,0,1]=4 51 B7R0.9 NC(=O)OP(=O)(O)O C00169 [0,1,0,0,0,0|3,0,0]=4 52 B7R0.9 O=C(O)OP(=O)(O)O C20969 [0,1,0,0,0,0|3,0,0]=4 53 B7R0.9 [*]C(=O)OP(=O)(O)O C02133 [0,1,0,0,0,0|3,0,0]=4 54 B7R0.16 CC(=O)C(N)C(=O)O C03214 [0,1,0,0,0,0|2,0,0]=3 55 B7R0.16 CC(=O)[C@H](N)C(=O)O C03508 [0,1,0,0,0,0|2,0,0]=3 56 B7R0.16 CC(C(=O)O)C(=O)O C02170 [0,1,0,0,0,0|3,0,0]=4 57 B7R0.16 NC(C(=O)O)C(=O)O C00872 [0,1,0,0,0,0|3,0,0]=4 58 B7R0.16 O=C(O)C(=O)C(=O)O C00830 [0,1,0,0,0,0|3,0,0]=4 59 B7R0.16 O=C(O)C(O)C(=O)O C02287 [0,1,0,0,0,0|3,0,0]=4 60 B7R0.16 [*]C(=O)[C@@H]([*])C(=O)O C21651 [0,1,0,0,0,0|3,0,0]=4 61 B7R1.2 C=C1C=CC(=O)O1 C07090 [0,0,0,1,0,0|1,0,2]=4 62 B7R1.2 O=C1C=CC(=O)N1 C07272 [0,0,0,1,0,0|1,0,2]=4 63 B7R1.2 O=C1CCC(=O)N1 C07273 [0,0,0,1,0,0|1,0,0]=2 64 B7R1.2 O=C1CCC(=O)O1 C19524 [0,0,0,1,0,0|0,0,0]=1 65 B7R1.2 O=C1CNC(=O)N1 C05146 [0,0,0,1,0,0|2,0,0]=3 66 B7R1.2 O=C1CSC(=S)N1 C07280 [0,0,0,1,0,0|2,1,0]=4 67 B5R0.5 C=C(Cl)C(=O)O C20609 [0,0,0,0,1,0|2,0,1]=4 68 B5R0.5 C=C(N)C(=O)O C02218 [0,0,0,0,1,0|2,0,1]=4 69 B5R0.5 CC(=N)C(=O)O C20904 [0,0,0,0,1,0|2,0,0]=3 70 B5R0.5 CC(=O)C(=O)O C00022 [0,0,0,0,1,0|1,0,0]=2 71 B5R0.5 CC(=O)C(C)=O C00741 [0,0,0,0,1,0|0,0,0]=1 72 B5R0.5 CC(=O)C(C)O C00466 [0,0,0,0,1,0|0,0,2]=3 73 B5R0.5 CC(=O)N(C)C C20339 [0,0,0,0,1,0|2,0,0]=3 74 B5R0.5 CC(=O)[C@@H](C)O C00810 [0,0,0,0,1,0|0,0,2]=3 75 B5R0.5 CC(=O)[C@H](C)O C01769 [0,0,0,0,1,0|0,0,2]=3 76 B5R0.5 CC(C)C(=O)O C02632 [0,0,0,0,1,0|2,0,1]=4 77 B5R0.5 CC(N)C(=O)O C01401 [0,0,0,0,1,0|2,0,1]=4 78 B5R0.5 CC(O)C(=O)O C01432 [0,0,0,0,1,0|1,0,2]=4 79 B5R0.5 CN(C)C(=O)Cl C19175 [0,0,0,0,1,0|3,0,0]=4 80 B5R0.5 C[C@@H](N)C(=O)O C00133 [0,0,0,0,1,0|2,0,1]=4 81 B5R0.5 C[C@@H](O)C(=O)O C00256 [0,0,0,0,1,0|1,0,2]=4 82 B5R0.5 C[C@H](Cl)C(=O)O C20608 [0,0,0,0,1,0|2,0,1]=4 83 B5R0.5 C[C@H](N)C(=O)O C00041 [0,0,0,0,1,0|2,0,1]=4 84 B5R0.5 C[C@H](O)C(=O)O C00186 [0,0,0,0,1,0|1,0,2]=4 85 B5R0.5 NC(=O)C(=O)O C01444 [0,0,0,0,1,0|2,0,0]=3 86 B5R0.5 O=C(O)C(=O)O C00209 [0,0,0,0,1,0|2,0,0]=3 87 B5R0.5 O=C([O-])C(=O)[O-] C17478 [0,0,0,0,1,0|2,0,0]=3 88 B5R0.5 [*]C(=O)C(=O)O C00161 [0,0,0,0,1,0|2,0,0]=3 89 B5R0.5 [*]C(C)C(=O)O C06389 [0,0,0,0,1,0|2,0,1]=4 90 B7R0.6 CC(=O)NNC(C)=O C16622 [0,0,0,0,0,1|1,0,0]=2 91 B7R0.6 CC(=O)\C=C/C(=O)O C07091 [0,0,0,0,0,1|2,0,0]=3 92 B7R0.6 NC(=O)\C=C/C(=O)O C01596 [0,0,0,0,0,1|3,0,0]=4 93 B7R0.6 O=C(O)C#CC(=O)O C03248 [0,0,0,0,0,1|3,0,0]=4 94 B7R0.6 O=C(O)CCC(=O)O C00042 [0,0,0,0,0,1|3,0,0]=4 95 B7R0.6 O=C(O)\C=C/C(=O)O C01384 [0,0,0,0,0,1|3,0,0]=4 96 B7R0.6 O=C(O)\C=C\C(=O)O C00122 [0,0,0,0,0,1|3,0,0]=4 97 B7R0.6 [*]C(=O)NCC(=O)O C02055 [0,0,0,0,0,1|3,0,0]=4 98 B4R0.1 C(=O)C(C)O C05999 [2,0,0,0,0,0|0,0,2]=4 99 B4R0.1 C(=O)N(C)C C03134 [2,0,0,0,0,0|2,0,0]=4 100 B4R0.1 C=CC(=C)C C16521 [2,0,0,0,0,0|1,0,1]=4 101 B4R0.1 C=CC(=O)O C00511 [2,0,0,0,0,0|1,0,1]=4 102 B4R0.1 C=CC(=O)O C19501 [2,0,0,0,0,0|1,0,1]=4 103 B4R0.1 C=CC(C)=O C20701 [2,0,0,0,0,0|0,0,1]=3 104 B4R0.1 C=CC(N)=O C01659 [2,0,0,0,0,0|1,0,1]=4 105 B4R0.1 CC(=O)C=O C00546 [2,0,0,0,0,0|0,0,0]=2 106 B4R0.1 CC(=O)CN C01888 [2,0,0,0,0,0|1,0,1]=4 107 B4R0.1 CC(=O)CO C05235 [2,0,0,0,0,0|0,0,2]=4 108 B4R0.1 CC(=O)NN C07447 [2,0,0,0,0,0|2,0,0]=4 109 B4R0.1 CC(=O)NO C06808 [2,0,0,0,0,0|1,0,1]=4 110 B4R0.1 CC(C)=CCl C19206 [2,0,0,0,0,0|2,0,0]=4 111 B4R0.1 CCC(=O)O C00163 [2,0,0,0,0,0|1,0,1]=4 112 B4R0.1 CCC(C)=O C02845 [2,0,0,0,0,0|0,0,1]=3 113 B4R0.1 CNC(N)=O C16363 [2,0,0,0,0,0|2,0,0]=4 114 B4R0.1 COC(C)=O C17530 [2,0,0,0,0,0|0,0,0]=2 115 B4R0.1 COC(N)=O C19445 [2,0,0,0,0,0|1,0,0]=3 116 B4R0.1 C[C@@H](O)C=O C00937 [2,0,0,0,0,0|0,0,2]=4 117 B4R0.1 C[C@H](O)C=O C00424 [2,0,0,0,0,0|0,0,2]=4 118 B4R0.1 N=CC(=O)O C15809 [2,0,0,0,0,0|2,0,0]=4 119 B4R0.1 O=CC(=O)O C00048 [2,0,0,0,0,0|1,0,0]=3 120 B4R0.1 [*]C(=O)C=O C00538 [2,0,0,0,0,0|1,0,0]=3 121 B4R0.1 [*]C(=O)C=O C01928 [2,0,0,0,0,0|1,0,0]=3 122 B4R0.1 [*]C(=O)OC C03395 [2,0,0,0,0,0|1,0,0]=3 123 B4R0.1 [*]NC(C)=O C02998 [2,0,0,0,0,0|2,0,0]=4 124 B4R0.1 [*]OC(C)=O C01883 [2,0,0,0,0,0|1,0,0]=3 125 B4R0.1 [*]OC(C)=O C03707 [2,0,0,0,0,0|1,0,0]=3 126 B4R0.1 [*]OC([*])=O C02391 [2,0,0,0,0,0|2,0,0]=4 127 B4R0.1 [*]SC(C)=O C03939 [2,0,0,0,0,0|1,1,0]=4 128 B4R0.1 [*]SC(C)=O C04334 [2,0,0,0,0,0|1,1,0]=4 129 B4R0.2 C=COC=C C17721 [2,0,0,0,0,0|0,0,2]=4 130 B4R0.2 CCCC=O C01412 [2,0,0,0,0,0|1,0,1]=4 131 B4R0.2 CCOCC C13240 [2,0,0,0,0,0|0,0,2]=4 132 B4R0.2 C\C=C\C=O C19377 [2,0,0,0,0,0|1,0,0]=3 133 B4R0.2 O=CCC=O C19440 [2,0,0,0,0,0|1,0,0]=3 134 B4R0.2 O=C\C=C/Cl C16348 [2,0,0,0,0,0|2,0,0]=4 135 B4R0.2 O=C\C=C\Cl C06613 [2,0,0,0,0,0|2,0,0]=4 136 B6R0.1 C=CC(=O)OCC C19238 [1,1,0,0,0,0|0,0,2]=4 137 B6R0.1 COCC(=O)OC C14601 [1,1,0,0,0,0|2,0,0]=4 138 B6R0.1 C\C=N\N(C)C=O C08305 [1,1,0,0,0,0|2,0,0]=4 139 B6R0.1 [*]SC(=O)\C=C\C C04246 [1,1,0,0,0,0|2,0,0]=4 140 B6R0.3 CC(C=O)C(=O)O C00349 [1,1,0,0,0,0|2,0,0]=4 141 B6R0.3 C[C@@H](C=O)C(=O)O C06002 [1,1,0,0,0,0|2,0,0]=4 142 B6R0.3 C[C@H](C=O)C(=O)O C21030 [1,1,0,0,0,0|2,0,0]=4 143 B6R0.3 C\C=C(/C)C(=O)O C08279 [1,1,0,0,0,0|2,0,0]=4 144 B6R0.3 C\C=C(/N)C(=O)O C17234 [1,1,0,0,0,0|2,0,0]=4 145 B6R0.3 N[C@@H](C=O)C(=O)O C11822 [1,1,0,0,0,0|2,0,0]=4 146 B6R0.3 O=CC(O)C(=O)O C01146 [1,1,0,0,0,0|2,0,0]=4 147 B6R0.4 CC(=O)SCCN C03537 [1,1,0,0,0,0|0,1,1]=4 148 B6R0.4 CCCOC(N)=O C19514 [1,1,0,0,0,0|1,0,1]=4 149 B6R0.4 O=CCCC(=O)O C00232 [1,1,0,0,0,0|2,0,0]=4 150 B6R0.4 [*]CCNC(C)=O C15535 [1,1,0,0,0,0|1,0,1]=4 151 B6R0.5 C(=O)OP(=O)(O)O C02405 [1,1,0,0,0,0|2,0,0]=4 152 B6R0.5 CCOS(C)(=O)=O C19239 [1,1,0,0,0,0|1,0,1]=4 153 B8R0.9 NCC(=O)CCC(=O)O C00430 [0,1,0,0,0,1|2,0,0]=4 154 B8R0.9 NCC(=O)NCC(=O)O C02037 [0,1,0,0,0,1|2,0,0]=4 155 B8R0.23 CC(=O)CC(=O)C(=O)O C02132 [0,1,0,0,0,1|2,0,0]=4 156 B8R0.23 CC(=O)C[C@@H](N)C(=O)O C03341 [0,1,0,0,0,1|2,0,0]=4 157 B8R0.23 [*]C(NC(C)=O)C(=O)O C02847 [0,1,0,0,0,1|2,0,0]=4 158 B8R0.23 [*][C@@H](NC(C)=O)C(=O)O C03135 [0,1,0,0,0,1|2,0,0]=4 159 B8R0.29 CC(=O)COP(=O)(O)O C03505 [0,1,0,0,0,1|2,0,0]=4 160 B8R0.2 O=C(O)[C@@H](O)C(=O)CO C21612 [0,2,0,0,0,0|2,0,0]=4 161 B8R0.2 O=C(O)[C@H](O)C(=O)CO C03064 [0,2,0,0,0,0|2,0,0]=4 162 B8R0.5 CCCC(=O)CC(=O)O C02122 [0,2,0,0,0,0|2,0,0]=4 163 B8R0.5 CCOC(=O)CC(C)=O C03500 [0,2,0,0,0,0|1,0,0]=3 164 B8R0.19 [*]SC(=O)CC(=O)OC C19673 [0,2,0,0,0,0|2,0,0]=4 165 B8R0.24 CCC(=O)OP(=O)(O)O C02876 [0,2,0,0,0,0|2,0,0]=4 166 B8R0.37 CC(=O)C(C)(O)C(=O)O C00900 [0,2,0,0,0,0|2,0,0]=4 167 B8R0.37 CC(=O)[C@](C)(O)C(=O)O C06010 [0,2,0,0,0,0|2,0,0]=4 168 B6R1.2 O=C1C=CCO1 C17601 [1,0,0,1,0,0|2,0,0]=4 169 B6R1.2 O=C1CC=CO1 C17602 [1,0,0,1,0,0|0,0,1]=3 170 B6R1.2 O=C1CCCC1 C00557 [1,0,0,1,0,0|1,0,1]=4 171 B6R1.2 O=C1CCCO1 C01770 [1,0,0,1,0,0|0,0,1]=3 172 B6R1.2 O=C1CNC=N1 C06195 [1,0,0,1,0,0|2,0,0]=4 173 B6R1.2 O=C1NCCO1 C06695 [1,0,0,1,0,0|1,0,1]=4 174 B6R1.2 O=C1OCCO1 C20363 [1,0,0,1,0,0|1,0,1]=4 175 B6R1.5 CC1CC(=O)O1 C19201 [1,0,0,1,0,0|0,0,1]=3 176 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,0,0,1,0,1|1,0,0]=3 177 B8R1.3 O=C1CNC(=O)CN1 C02777 [0,0,0,1,0,1|2,0,0]=4 178 B8R1.1 CC1=CC=C(C=O)O1 C11115 [0,1,0,1,0,0|1,0,1]=4 179 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,1,0,1,0,0|1,0,0]=3 180 B8R1.4 O=C1CCCC(=O)N1 C07275 [0,1,0,1,0,0|1,0,0]=3 181 B8R1.4 O=C1CCNC(=O)N1 C00429 [0,1,0,1,0,0|1,0,0]=3 182 B8R1.18 CN1CC(=O)NC1=N C00791 [0,1,0,1,0,0|2,0,0]=4 183 B8R1.18 CN1CC(=O)NC1=O C02565 [0,1,0,1,0,0|1,0,0]=3 184 B8R1.18 [*][C@@H]1NC(=O)NC1=O C19825 [0,1,0,1,0,0|2,0,0]=4 185 B8R1.18 [*][C@H]1NC(=O)NC1=O C19824 [0,1,0,1,0,0|2,0,0]=4 186 B8R0.28 CC(=O)CCC=C(C)C C07287 [0,0,0,0,0,2|2,0,0]=4 187 B8R0.28 CC(=O)CCCC(=O)O C02129 [0,0,0,0,0,2|2,0,0]=4 188 B8R0.28 CC(=O)NCCC(=O)O C01073 [0,0,0,0,0,2|2,0,0]=4 189 B8R0.28 CC(=O)OCCC(C)C C12296 [0,0,0,0,0,2|1,0,1]=4 190 B8R0.28 CC(=O)OC\N=[N+](\C)[O-] C19258 [0,0,0,0,0,2|1,0,1]=4