0 B6R0.3 C=C(CC)C(=O)O HR118672 [0,0,0,0,0,0|0,0,2]=2 1 B6R0.3 C=CC(N)C(=O)O HR139947 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.3 C=CC(N)C(=O)O HR146204 [0,0,0,0,0,0|1,0,2]=3 3 B6R0.3 C=CN(C)C(C)=O HR127450 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.3 CC(=O)\C(C)=N\O HR130047 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.3 CC(CN)C(=O)O HR133030 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.3 CC(O)C(N)CO HR137748 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.3 CC(O)C(N)CO HR138002 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.3 CCC(=O)C(=O)O HR128819 [0,0,0,0,0,0|1,0,1]=2 9 B6R0.3 CCC(=O)C(C)=O HR131826 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.3 CCC(Br)C(=O)Cl HR115509 [0,0,0,0,0,0|2,0,0]=2 11 B6R0.3 CCC(Br)C(=O)O HR123595 [0,0,0,0,0,0|1,0,0]=1 12 B6R0.3 CCC(C)C(=O)Cl HR144038 [0,0,0,0,0,0|1,0,0]=1 13 B6R0.3 CCC(C)C(=O)O HR124401 [0,0,0,0,0,0|0,0,0]=0 14 B6R0.3 CCC(C)C(=O)O HR124666 [0,0,0,0,0,0|0,0,0]=0 15 B6R0.3 CCC(C)C(N)=O HR115534 [0,0,0,0,0,0|1,0,0]=1 16 B6R0.3 CCC(Cl)C(=O)O HR104193 [0,0,0,0,0,0|1,0,0]=1 17 B6R0.3 CCC(Cl)C(=O)O HR104505 [0,0,0,0,0,0|1,0,0]=1 18 B6R0.3 CCC(N)B(O)O HR32532 [0,0,0,0,0,0|2,0,1]=3 19 B6R0.3 CCC(N)B(O)O HR32533 [0,0,0,0,0,0|2,0,1]=3 20 B6R0.3 CCC(N)C(=O)O HR100731 [0,0,0,0,0,0|1,0,0]=1 21 B6R0.3 CCC(N)C(=O)O HR128531 [0,0,0,0,0,0|1,0,0]=1 22 B6R0.3 CCC(N)C(=O)O HR128797 [0,0,0,0,0,0|1,0,0]=1 23 B6R0.3 CCC(N)C(=O)O HR130831 [0,0,0,0,0,0|1,0,0]=1 24 B6R0.3 CCC(N)C(=O)O VOJL00901 [0,0,0,0,0,0|1,0,0]=1 25 B6R0.3 CCC(N)C(N)=O HR113889 [0,0,0,0,0,0|2,0,0]=2 26 B6R0.3 CCC(N)C(N)=O HR133280 [0,0,0,0,0,0|2,0,0]=2 27 B6R0.3 CCC(O)C(=O)O HR145745 [0,0,0,0,0,0|1,0,0]=1 28 B6R0.3 CCC(O)C(=O)O HR8265 [0,0,0,0,0,0|1,0,0]=1 29 B6R0.3 CCC(S)C(C)=O HR124234 [0,0,0,0,0,0|2,0,0]=2 30 B6R0.3 CCN(C)C(=O)Cl HR16066 [0,0,0,0,0,0|2,0,0]=2 31 B6R0.3 CNC(C)C(=O)O HR126490 [0,0,0,0,0,0|1,0,0]=1 32 B6R0.3 CNC(C)C(=O)O HR131233 [0,0,0,0,0,0|1,0,0]=1 33 B6R0.3 CNC(C)C(=O)O HR138734 [0,0,0,0,0,0|1,0,0]=1 34 B6R0.3 CNC(C)C(=O)[O-] HR145674 [0,0,0,0,0,0|1,0,1]=2 35 B6R0.3 COC(=O)C(=O)Cl FOXF01206 [0,0,0,0,0,0|3,0,1]=4 36 B6R0.3 COC(=O)C(C)=O HR131015 [0,0,0,0,0,0|3,0,1]=4 37 B6R0.3 COC(=O)C(N)=O HR115965 [0,0,0,0,0,0|3,0,1]=4 38 B6R0.3 CON(C)C(C)=O HR136259 [0,0,0,0,0,0|3,0,0]=3 39 B6R0.3 CSC(C)C(C)=O HR133684 [0,0,0,0,0,0|2,0,0]=2 40 B6R0.3 C\C=C(/C)C(=O)Cl HR120157 [0,0,0,0,0,0|1,0,2]=3 41 B6R0.3 C\C=C(/C)C(=O)O HR127692 [0,0,0,0,0,0|0,0,2]=2 42 B6R0.3 C\C=C(/C)C(=O)O HR140908 [0,0,0,0,0,0|0,0,2]=2 43 B6R0.3 C\C=C(\C)B(O)O HR33800 [0,0,0,0,0,0|1,0,3]=4 44 B6R0.3 NC(=O)C(Br)CBr HR125555 [0,0,0,0,0,0|3,0,0]=3 45 B6R0.3 NC(=O)C(N)CO HR115072 [0,0,0,0,0,0|3,0,0]=3 46 B6R0.3 NC(CO)C(=O)O HR10704 [0,0,0,0,0,0|2,0,0]=2 47 B6R0.3 NC(CO)C(=O)O HR11003 [0,0,0,0,0,0|2,0,0]=2 48 B6R0.3 NC(CO)C(=O)O HR136009 [0,0,0,0,0,0|2,0,0]=2 49 B6R0.3 NC(CS)C(=O)O HR125082 [0,0,0,0,0,0|2,0,0]=2 50 B6R0.3 NC(CS)C(=O)O HR125295 [0,0,0,0,0,0|2,0,0]=2 51 B6R0.3 NC(CS)C(=O)O HR125344 [0,0,0,0,0,0|2,0,0]=2 52 B6R0.3 NC(CS)C(=O)O HR129167 [0,0,0,0,0,0|2,0,0]=2 53 B6R0.3 NC(CS)C(=O)O HR129315 [0,0,0,0,0,0|2,0,0]=2 54 B6R0.3 NC(CS)C(=O)O HR129684 [0,0,0,0,0,0|2,0,0]=2 55 B6R0.3 NC(CS)C(=O)O HR135781 [0,0,0,0,0,0|2,0,0]=2 56 B6R0.3 NC(CS)C(=O)O HR136316 [0,0,0,0,0,0|2,0,0]=2 57 B6R0.3 NC(C[SeH])C(=O)O HR101211 [0,0,0,0,0,0|2,0,0]=2 58 B6R0.3 NCC(N)C(=O)O HR101827 [0,0,0,0,0,0|2,0,0]=2 59 B6R0.3 NCC(N)C(=O)O HR120379 [0,0,0,0,0,0|2,0,0]=2 60 B6R0.3 NCC(N)C(=O)O HR130162 [0,0,0,0,0,0|2,0,0]=2 61 B6R0.3 NCC(N)C(=O)O HR137268 [0,0,0,0,0,0|2,0,0]=2 62 B6R0.3 NCC(O)C(=O)O HR126827 [0,0,0,0,0,0|2,0,0]=2 63 B6R0.3 NCC(O)C(=O)O HR145757 [0,0,0,0,0,0|2,0,0]=2 64 B6R0.3 NCC(O)C(=O)O HR145758 [0,0,0,0,0,0|2,0,0]=2 65 B6R0.3 O=C(Cl)C(Br)CBr HR128333 [0,0,0,0,0,0|3,0,0]=3 66 B6R0.3 O=C(O)C(=O)CBr HR129820 [0,0,0,0,0,0|2,0,1]=3 67 B6R0.3 O=C(O)C(Br)CBr HR128067 [0,0,0,0,0,0|2,0,0]=2 68 B6R0.3 O=C(O)C(Br)CO HR121810 [0,0,0,0,0,0|2,0,0]=2 69 B6R0.3 O=C(O)C(Cl)CCl HR102337 [0,0,0,0,0,0|2,0,0]=2 70 B5R0.1 C#CCC(=O)O HR107056 [1,0,0,0,0,0|0,0,2]=3 71 B5R0.1 C=C(C)CCO HR139358 [1,0,0,0,0,0|3,0,0]=4 72 B5R0.1 C=C(C)OCC HR135003 [1,0,0,0,0,0|3,0,0]=4 73 B5R0.1 C=CCC(=O)O HR124911 [1,0,0,0,0,0|0,0,2]=3 74 B5R0.1 CC#CC(=O)O HR16226 [1,0,0,0,0,0|0,0,2]=3 75 B5R0.1 CC(=O)CCCl HR106274 [1,0,0,0,0,0|2,0,0]=3 76 B5R0.1 CC(=O)CCO HR131203 [1,0,0,0,0,0|2,0,0]=3 77 B5R0.1 CC(=O)NCO HR105862 [1,0,0,0,0,0|3,0,0]=4 78 B5R0.1 CC(=O)OCBr HR127457 [1,0,0,0,0,0|3,0,0]=4 79 B5R0.1 CC(=O)OCCl HR101207 [1,0,0,0,0,0|3,0,0]=4 80 B5R0.1 CC(O)CCO HR109448 [1,0,0,0,0,0|2,0,1]=4 81 B5R0.1 CC(O)CCO HR135973 [1,0,0,0,0,0|2,0,1]=4 82 B5R0.1 CCCB(O)O HR138252 [1,0,0,0,0,0|1,0,1]=3 83 B5R0.1 CCCC(=N)N HR126811 [1,0,0,0,0,0|2,0,0]=3 84 B5R0.1 CCCC(=O)Cl HR147587 [1,0,0,0,0,0|1,0,0]=2 85 B5R0.1 CCCC(=O)[O-] HR129884 [1,0,0,0,0,0|0,0,1]=2 86 B5R0.1 CCCC(=O)[O-] HR137474 [1,0,0,0,0,0|0,0,1]=2 87 B5R0.1 CCCC(C)Cl HR139357 [1,0,0,0,0,0|2,0,1]=4 88 B5R0.1 CCCC(C)N HR107397 [1,0,0,0,0,0|2,0,1]=4 89 B5R0.1 CCCC(C)O HR136841 [1,0,0,0,0,0|1,0,1]=3 90 B5R0.1 CCCC(C)O HR137349 [1,0,0,0,0,0|1,0,1]=3 91 B5R0.1 CCCC(C)S HR128554 [1,0,0,0,0,0|1,1,1]=4 92 B5R0.1 CCCC(N)=O HR137715 [1,0,0,0,0,0|1,0,0]=2 93 B5R0.1 CCNC(C)=O HR100775 [1,0,0,0,0,0|2,0,0]=3 94 B5R0.1 CCNC(N)=O HR126748 [1,0,0,0,0,0|2,0,0]=3 95 B5R0.1 CCNC(N)=[NH2+] HR145586 [1,0,0,0,0,0|3,0,0]=4 96 B5R0.1 CCOC(=N)N HR110036 [1,0,0,0,0,0|3,0,0]=4 97 B5R0.1 CCOC(=O)Cl IVSA07702 [1,0,0,0,0,0|2,0,0]=3 98 B5R0.1 CCOC(=S)[S-] HR127593 [1,0,0,0,0,0|1,2,0]=4 99 B5R0.1 CCOC(C)=N HR126641 [1,0,0,0,0,0|3,0,0]=4 100 B5R0.1 CCOC(N)=O HR123919 [1,0,0,0,0,0|2,0,0]=3 101 B5R0.1 CCSC(C)=O HR138399 [1,0,0,0,0,0|2,0,0]=3 102 B5R0.1 CCSC(C)=S HR129552 [1,0,0,0,0,0|2,1,0]=4 103 B5R0.1 CNCC(=O)O HR132326 [1,0,0,0,0,0|1,0,0]=2 104 B5R0.1 CNCC(=O)[O-] HR133335 [1,0,0,0,0,0|1,0,1]=3 105 B5R0.1 COCC(=N)N HR105552 [1,0,0,0,0,0|3,0,0]=4 106 B5R0.1 COCC(=O)Cl HR138385 [1,0,0,0,0,0|2,0,0]=3 107 B5R0.1 COCC(=O)O HR137614 [1,0,0,0,0,0|1,0,0]=2 108 B5R0.1 COCC(C)=O HR124731 [1,0,0,0,0,0|2,0,0]=3 109 B5R0.1 COCC(C)O HR106636 [1,0,0,0,0,0|2,0,1]=4 110 B5R0.1 COCC(C)O HR128113 [1,0,0,0,0,0|2,0,1]=4 111 B5R0.1 COCC(C)O HR1904 [1,0,0,0,0,0|2,0,1]=4 112 B5R0.1 CSCC(C)=O HR104929 [1,0,0,0,0,0|2,0,0]=3 113 B5R0.1 CSCC(N)=O HR105921 [1,0,0,0,0,0|2,0,0]=3 114 B5R0.1 C\C=C\C(=O)Cl HR100850 [1,0,0,0,0,0|1,0,2]=4 115 B5R0.1 C\C=C\C(=O)Cl HR133043 [1,0,0,0,0,0|1,0,2]=4 116 B5R0.1 N#CCC(=O)O HR146964 [1,0,0,0,0,0|1,0,1]=3 117 B5R0.1 N#CCC(N)=O HR124127 [1,0,0,0,0,0|2,0,1]=4 118 B5R0.1 NC(=O)CCO HR101159 [1,0,0,0,0,0|2,0,0]=3 119 B5R0.1 NC(=O)NCO HR121643 [1,0,0,0,0,0|3,0,0]=4 120 B5R0.1 NCCC(=O)O HR120135 [1,0,0,0,0,0|1,0,0]=2 121 B5R0.1 NCCC(=O)O HR136538 [1,0,0,0,0,0|1,0,0]=2 122 B5R0.1 NCCC(N)=O HR123050 [1,0,0,0,0,0|2,0,0]=3 123 B5R0.1 NOCC(=O)O HR107090 [1,0,0,0,0,0|2,0,0]=3 124 B5R0.1 O=C(Cl)CCBr HR132550 [1,0,0,0,0,0|2,0,0]=3 125 B5R0.1 O=C(Cl)CCCl HR125686 [1,0,0,0,0,0|2,0,0]=3 126 B5R0.1 O=C(O)CCBr HR146768 [1,0,0,0,0,0|1,0,0]=2 127 B5R0.1 O=C(O)CCI HR118002 [1,0,0,0,0,0|1,0,0]=2 128 B5R0.1 O=C(O)CCO HR12598 [1,0,0,0,0,0|1,0,0]=2 129 B5R0.1 O=C(O)CCS BACQ02107 [1,0,0,0,0,0|1,0,0]=2 130 B5R0.1 O=C(O)\C=C\I HR145754 [1,0,0,0,0,0|1,0,2]=4 131 B5R0.1 O=[N+]([O-])CCO HR122802 [1,0,0,0,0,0|2,0,1]=4 132 B5R0.3 C#CC(O)CC HR141891 [1,0,0,0,0,0|2,0,1]=4 133 B5R0.3 C=C(C=O)CC HR137788 [1,0,0,0,0,0|0,0,2]=3 134 B5R0.3 C=CC(C)C#N HR106044 [1,0,0,0,0,0|2,0,1]=4 135 B5R0.3 C=CC(N)CO HR146014 [1,0,0,0,0,0|3,0,0]=4 136 B5R0.3 C=CC(O)CC HR132478 [1,0,0,0,0,0|2,0,0]=3 137 B5R0.3 C=CC(O)CN HR146126 [1,0,0,0,0,0|3,0,0]=4 138 B5R0.3 C=CC(O)CN HR146127 [1,0,0,0,0,0|3,0,0]=4 139 B5R0.3 C=CC(O)CN HR146128 [1,0,0,0,0,0|3,0,0]=4 140 B5R0.3 C=CC(O)CO HR120607 [1,0,0,0,0,0|3,0,0]=4 141 B5R0.3 CC(CCl)CBr HR113187 [1,0,0,0,0,0|2,0,1]=4 142 B5R0.3 CC(CN)CN HR111998 [1,0,0,0,0,0|2,0,1]=4 143 B5R0.3 CC(CN)CO HR105025 [1,0,0,0,0,0|1,0,1]=3 144 B5R0.3 CC(CO)CO HR120700 [1,0,0,0,0,0|1,0,1]=3 145 B5R0.3 CCC(=N)NO HR117947 [1,0,0,0,0,0|2,0,1]=4 146 B5R0.3 CCC(Br)CBr HR126943 [1,0,0,0,0,0|2,0,1]=4 147 B5R0.3 CCC(Br)CC HR126412 [1,0,0,0,0,0|2,0,1]=4 148 B5R0.3 CCC(C)C=O HR108130 [1,0,0,0,0,0|0,0,0]=1 149 B5R0.3 CCC(C)CBr HR126522 [1,0,0,0,0,0|1,0,1]=3 150 B5R0.3 CCC(C)CCl HR111310 [1,0,0,0,0,0|1,0,1]=3 151 B5R0.3 CCC(C)CCl HR129974 [1,0,0,0,0,0|1,0,1]=3 152 B5R0.3 CCC(C)CO HR133183 [1,0,0,0,0,0|0,0,1]=2 153 B5R0.3 CCC(C)[Mg]Br HR106081 [1,0,0,0,0,0|2,0,0]=3 154 B5R0.3 CCC(C)[Mg]Cl HR112582 [1,0,0,0,0,0|2,0,0]=3 155 B5R0.3 CCC(N)CC HR124629 [1,0,0,0,0,0|2,0,1]=4 156 B5R0.3 CCC(N)CO AUSA03801 [1,0,0,0,0,0|1,0,1]=3 157 B5R0.3 CCC(N)CO HR129875 [1,0,0,0,0,0|1,0,1]=3 158 B5R0.3 CCC(N)CO HR145232 [1,0,0,0,0,0|1,0,1]=3 159 B5R0.3 CCC(O)CC HR127807 [1,0,0,0,0,0|2,0,1]=4 160 B5R0.3 CCC(O)CN HR103501 [1,0,0,0,0,0|2,0,1]=4 161 B5R0.3 CCC(O)CO HR101364 [1,0,0,0,0,0|1,0,1]=3 162 B5R0.3 CCC(O)CO HR108310 [1,0,0,0,0,0|1,0,1]=3 163 B5R0.3 CCC(O)CO HR112215 [1,0,0,0,0,0|1,0,1]=3 164 B5R0.3 CCC(S)CC HR120847 [1,0,0,0,0,0|2,0,1]=4 165 B5R0.3 CCC(S)CS HR131558 [1,0,0,0,0,0|1,1,1]=4 166 B5R0.3 CCN(C)CC HR114271 [1,0,0,0,0,0|2,0,1]=4 167 B5R0.3 COC(=O)C=O HR131069 [1,0,0,0,0,0|2,0,1]=4 168 B5R0.3 COC(C)CN HR145932 [1,0,0,0,0,0|2,0,1]=4 169 B5R0.3 COC(C)CN HR145933 [1,0,0,0,0,0|2,0,1]=4 170 B5R0.3 COC(C)CN HR145964 [1,0,0,0,0,0|2,0,1]=4 171 B5R0.3 COC(C)CN HR146148 [1,0,0,0,0,0|2,0,1]=4 172 B5R0.3 COC(C)CO HR101756 [1,0,0,0,0,0|1,0,1]=3 173 B5R0.3 CS\C(C)=N\O HR131867 [1,0,0,0,0,0|2,0,1]=4 174 B5R0.3 C\C=C(\C)C=O HR112466 [1,0,0,0,0,0|0,0,2]=3 175 B5R0.3 C\C=C(\C)C=O HR139746 [1,0,0,0,0,0|0,0,2]=3 176 B5R0.3 NC(CO)CO HR136419 [1,0,0,0,0,0|2,0,1]=4 177 B5R0.3 NC(CO)CO HR136933 [1,0,0,0,0,0|2,0,1]=4 178 B5R0.3 NCC(O)CO HR133362 [1,0,0,0,0,0|2,0,1]=4 179 B5R0.3 NCC(O)CO HR135112 [1,0,0,0,0,0|2,0,1]=4 180 B5R0.3 NCC(O)CO HR5712 [1,0,0,0,0,0|2,0,1]=4 181 B5R0.3 O=CC(Br)C=O HR122485 [1,0,0,0,0,0|2,0,1]=4 182 B5R0.3 O=CC(Br)CBr HR127791 [1,0,0,0,0,0|2,0,0]=3 183 B5R0.3 O=CC(O)CO HR110417 [1,0,0,0,0,0|2,0,0]=3 184 B5R0.3 O=CC(O)CO HR6339 [1,0,0,0,0,0|2,0,0]=3 185 B5R0.3 OCC(Br)CBr HR127514 [1,0,0,0,0,0|2,0,1]=4 186 B5R0.3 OCC(Cl)CCl HR123630 [1,0,0,0,0,0|2,0,1]=4 187 B5R0.3 OCC(O)CCl HR147009 [1,0,0,0,0,0|2,0,1]=4 188 B5R0.3 OCC(O)CCl HR34181 [1,0,0,0,0,0|2,0,1]=4 189 B5R0.3 OCC(O)CCl HR5741 [1,0,0,0,0,0|2,0,1]=4 190 B5R0.3 OCC(O)CF HR116790 [1,0,0,0,0,0|2,0,1]=4 191 B5R0.3 OCC(O)CO HR101833 [1,0,0,0,0,0|2,0,1]=4 192 B5R0.3 OCC(O)CS HR138736 [1,0,0,0,0,0|2,0,1]=4 193 B5R0.3 OCC(S)CS HR126983 [1,0,0,0,0,0|2,0,1]=4 194 B5R0.5 C=C(C)C(=O)Cl HR138689 [1,0,0,0,0,0|1,0,2]=4 195 B5R0.5 C=C(C)C(=O)[O-] HR113778 [1,0,0,0,0,0|0,0,3]=4 196 B5R0.5 C=C(C)C(=O)[O-] HR114122 [1,0,0,0,0,0|0,0,3]=4 197 B5R0.5 C=C(C)C(=O)[O-] HR121033 [1,0,0,0,0,0|0,0,3]=4 198 B5R0.5 C=C(C)C(=O)[O-] HR122305 [1,0,0,0,0,0|0,0,3]=4 199 B5R0.5 C=C(C)C(=O)[O-] HR125115 [1,0,0,0,0,0|0,0,3]=4 200 B5R0.5 C=C(C)C(=O)[O-] HR135365 [1,0,0,0,0,0|0,0,3]=4 201 B5R0.5 C=C(C)C(N)=O HR124465 [1,0,0,0,0,0|1,0,2]=4 202 B5R0.5 C=C(Cl)C(=O)O HR132918 [1,0,0,0,0,0|1,0,2]=4 203 B5R0.5 C=C(N)C(=O)O HR106545 [1,0,0,0,0,0|1,0,2]=4 204 B5R0.5 CC(=O)C(=O)O HR137803 [1,0,0,0,0,0|1,0,1]=3 205 B5R0.5 CC(=O)C(=O)[O-] HR112958 [1,0,0,0,0,0|1,0,2]=4 206 B5R0.5 CC(=O)C(=O)[O-] HR125137 [1,0,0,0,0,0|1,0,2]=4 207 B5R0.5 CC(=O)C(=O)[O-] HR130480 [1,0,0,0,0,0|1,0,2]=4 208 B5R0.5 CC(=O)C(=O)[O-] HR132795 [1,0,0,0,0,0|1,0,2]=4 209 B5R0.5 CC(=O)C(C)=O HR147207 [1,0,0,0,0,0|2,0,1]=4 210 B5R0.5 CC(=O)C(C)Br HR130439 [1,0,0,0,0,0|2,0,0]=3 211 B5R0.5 CC(=O)C(C)C HR147367 [1,0,0,0,0,0|1,0,0]=2 212 B5R0.5 CC(=O)C(C)Cl HR132014 [1,0,0,0,0,0|2,0,0]=3 213 B5R0.5 CC(=O)C(C)S HR123296 [1,0,0,0,0,0|2,0,0]=3 214 B5R0.5 CC(=O)N(C)C HR128416 [1,0,0,0,0,0|2,0,0]=3 215 B5R0.5 CC(Br)C(=O)Cl HR136180 [1,0,0,0,0,0|2,0,0]=3 216 B5R0.5 CC(Br)C(=O)O HR118834 [1,0,0,0,0,0|1,0,0]=2 217 B5R0.5 CC(Br)C(=O)O HR119145 [1,0,0,0,0,0|1,0,0]=2 218 B5R0.5 CC(C)B(O)O HR125100 [1,0,0,0,0,0|1,0,1]=3 219 B5R0.5 CC(C)C(=N)N HR121738 [1,0,0,0,0,0|2,0,0]=3 220 B5R0.5 CC(C)C(=O)Cl DAJL01406 [1,0,0,0,0,0|1,0,0]=2 221 B5R0.5 CC(C)C(C)N HR121679 [1,0,0,0,0,0|2,0,1]=4 222 B5R0.5 CC(C)C(C)S HR123979 [1,0,0,0,0,0|1,1,1]=4 223 B5R0.5 CC(C)C(N)=O HR130010 [1,0,0,0,0,0|1,0,0]=2 224 B5R0.5 CC(C)C(N)=S HR103461 [1,0,0,0,0,0|1,1,0]=3 225 B5R0.5 CC(C)N(C)C HR142079 [1,0,0,0,0,0|3,0,0]=4 226 B5R0.5 CC(Cl)C(=O)Cl HR127551 [1,0,0,0,0,0|2,0,0]=3 227 B5R0.5 CC(Cl)C(=O)O HR133703 [1,0,0,0,0,0|1,0,0]=2 228 B5R0.5 CC(Cl)C(=O)O HR5746 [1,0,0,0,0,0|1,0,0]=2 229 B5R0.5 CC(F)C(=O)O HR125319 [1,0,0,0,0,0|1,0,0]=2 230 B5R0.5 CC(N)B(O)O HR32488 [1,0,0,0,0,0|2,0,1]=4 231 B5R0.5 CC(N)B(O)O HR32531 [1,0,0,0,0,0|2,0,1]=4 232 B5R0.5 CC(N)B(O)O HR32539 [1,0,0,0,0,0|2,0,1]=4 233 B5R0.5 CC(N)C(=O)O HR127064 [1,0,0,0,0,0|1,0,0]=2 234 B5R0.5 CC(N)C(=O)O HR128842 [1,0,0,0,0,0|1,0,0]=2 235 B5R0.5 CC(N)C(=O)O HR135609 [1,0,0,0,0,0|1,0,0]=2 236 B5R0.5 CC(N)C(=O)O HR143449 [1,0,0,0,0,0|1,0,0]=2 237 B5R0.5 CC(N)C(C)O HR115270 [1,0,0,0,0,0|2,0,1]=4 238 B5R0.5 CC(N)C(N)=O HR121426 [1,0,0,0,0,0|2,0,0]=3 239 B5R0.5 CC(N)C(N)=O RAXM01501 [1,0,0,0,0,0|2,0,0]=3 240 B5R0.5 CC(N)[13C](=O)O HR144974 [1,0,0,0,0,0|1,0,0]=2 241 B5R0.5 CC(O)C(=O)O HR122637 [1,0,0,0,0,0|1,0,0]=2 242 B5R0.5 CC(O)C(=O)O HR124397 [1,0,0,0,0,0|1,0,0]=2 243 B5R0.5 CC(O)C(=O)O HR137557 [1,0,0,0,0,0|1,0,0]=2 244 B5R0.5 CC(O)C(=O)[O-] HR101208 [1,0,0,0,0,0|1,0,1]=3 245 B5R0.5 CC(O)C(=O)[O-] HR124337 [1,0,0,0,0,0|1,0,1]=3 246 B5R0.5 CC(O)C(=O)[O-] HR125547 [1,0,0,0,0,0|1,0,1]=3 247 B5R0.5 CC(O)C(=O)[O-] HR126089 [1,0,0,0,0,0|1,0,1]=3 248 B5R0.5 CC(O)C(=O)[O-] HR127008 [1,0,0,0,0,0|1,0,1]=3 249 B5R0.5 CC(O)C(=O)[O-] HR127541 [1,0,0,0,0,0|1,0,1]=3 250 B5R0.5 CC(O)C(=O)[O-] HR127693 [1,0,0,0,0,0|1,0,1]=3 251 B5R0.5 CC(O)C(=O)[O-] HR132263 [1,0,0,0,0,0|1,0,1]=3 252 B5R0.5 CC(O)C(C)O HR128860 [1,0,0,0,0,0|2,0,1]=4 253 B5R0.5 CC(O)C(C)O HR129128 [1,0,0,0,0,0|2,0,1]=4 254 B5R0.5 CC(O)C(C)O HR130175 [1,0,0,0,0,0|2,0,1]=4 255 B5R0.5 CC(O)C(N)=O HR103895 [1,0,0,0,0,0|2,0,0]=3 256 B5R0.5 CC(O)C(N)=O HR125386 [1,0,0,0,0,0|2,0,0]=3 257 B5R0.5 CN(C)C(=N)N HR119808 [1,0,0,0,0,0|3,0,0]=4 258 B5R0.5 CN(C)C(=N)N HR141686 [1,0,0,0,0,0|3,0,0]=4 259 B5R0.5 CN(C)C(=S)Cl HR134613 [1,0,0,0,0,0|2,1,0]=4 260 B5R0.5 CN(C)C(=S)[S-] HR128944 [1,0,0,0,0,0|1,2,0]=4 261 B5R0.5 CN(C)C(=S)[S-] HR135353 [1,0,0,0,0,0|1,2,0]=4 262 B5R0.5 CN(C)C(N)=O HR126485 [1,0,0,0,0,0|2,0,0]=3 263 B5R0.5 C[13CH](N)C(=O)O HR143521 [1,0,0,0,0,0|1,0,0]=2 264 B5R0.5 NC(=O)C(Cl)Cl HR126778 [1,0,0,0,0,0|3,0,0]=4 265 B5R0.5 O=C(Cl)C(F)F HR103865 [1,0,0,0,0,0|3,0,0]=4 266 B5R0.5 O=C(O)C(=O)O HR123261 [1,0,0,0,0,0|2,0,1]=4 267 B5R0.5 O=C(O)C(F)F HR125822 [1,0,0,0,0,0|2,0,0]=3 268 B5R0.5 O=C([O-])C(=O)O HR136858 [1,0,0,0,0,0|2,0,1]=4 269 B5R0.5 O=C([O-])C(Cl)Cl HR128840 [1,0,0,0,0,0|2,0,1]=4 270 B5R0.5 O=C([O-])C(F)F HR100204 [1,0,0,0,0,0|2,0,1]=4 271 B5R0.5 [13CH3]C(N)C(=O)O HR141384 [1,0,0,0,0,0|1,0,0]=2 272 B5R0.5 [13CH3]C(N)C(=O)O HR144202 [1,0,0,0,0,0|1,0,0]=2 273 B7R0.5 C#CCC(N)C(=O)O HR133685 [0,1,0,0,0,0|1,0,1]=3 274 B7R0.5 C#CCC(N)C(=O)O HR135675 [0,1,0,0,0,0|1,0,1]=3 275 B7R0.5 C#CCC(N)C(=O)O HR135939 [0,1,0,0,0,0|1,0,1]=3 276 B7R0.5 C=CCC(C)C(=O)O HR143156 [0,1,0,0,0,0|0,0,1]=2 277 B7R0.5 C=CCC(N)C(=O)O HR106860 [0,1,0,0,0,0|1,0,1]=3 278 B7R0.5 C=CCC(N)C(=O)O HR119232 [0,1,0,0,0,0|1,0,1]=3 279 B7R0.5 C=CCC(N)C(=O)O HR134381 [0,1,0,0,0,0|1,0,1]=3 280 B7R0.5 C=CCC(N)C(=O)O HR136466 [0,1,0,0,0,0|1,0,1]=3 281 B7R0.5 C=CCC(N)C(=O)O HR138518 [0,1,0,0,0,0|1,0,1]=3 282 B7R0.5 CCCC(=O)C(=O)O HR138596 [0,1,0,0,0,0|1,0,1]=3 283 B7R0.5 CCCC(=O)C(C)=O HR139186 [0,1,0,0,0,0|2,0,1]=4 284 B7R0.5 CCCC(Br)C(=O)Cl HR140278 [0,1,0,0,0,0|2,0,0]=3 285 B7R0.5 CCCC(Br)C(=O)O HR114924 [0,1,0,0,0,0|1,0,0]=2 286 B7R0.5 CCCC(C)C(=O)O HR131664 [0,1,0,0,0,0|0,0,0]=1 287 B7R0.5 CCCC(N)C(=O)O HR122649 [0,1,0,0,0,0|1,0,0]=2 288 B7R0.5 CCCC(N)C(=O)O HR136723 [0,1,0,0,0,0|1,0,0]=2 289 B7R0.5 CCCC(N)C(=O)O HR138486 [0,1,0,0,0,0|1,0,0]=2 290 B7R0.5 CCOC(=O)C(=O)Cl HR138954 [0,1,0,0,0,0|2,0,1]=4 291 B7R0.5 CCOC(=O)C(C)=O HR135005 [0,1,0,0,0,0|2,0,1]=4 292 B7R0.5 CCOC(=S)C(N)=O HR125905 [0,1,0,0,0,0|2,0,1]=4 293 B7R0.5 CC\C=C(\C)C(=O)O HR131305 [0,1,0,0,0,0|0,0,1]=2 294 B7R0.5 CC\C=C(\C)C(=O)O HR138938 [0,1,0,0,0,0|0,0,1]=2 295 B7R0.5 CNCC(N)C(=O)O HR146211 [0,1,0,0,0,0|1,0,0]=2 296 B7R0.5 COCC(N)C(=O)O HR108882 [0,1,0,0,0,0|1,0,0]=2 297 B7R0.5 COCC(N)C(=O)O HR109701 [0,1,0,0,0,0|1,0,0]=2 298 B7R0.5 COCC(N)C(=O)O HR110015 [0,1,0,0,0,0|1,0,0]=2 299 B7R0.5 COCC(N)C(=O)O HR115078 [0,1,0,0,0,0|1,0,0]=2 300 B7R0.5 COCC(N)C(=O)O HR115700 [0,1,0,0,0,0|1,0,0]=2 301 B7R0.5 CSCC(N)C(=O)O HR134174 [0,1,0,0,0,0|1,0,0]=2 302 B7R0.5 NC(CCBr)C(=O)O HR102483 [0,1,0,0,0,0|1,0,0]=2 303 B7R0.5 NC(CCO)C(=O)O HR122160 [0,1,0,0,0,0|1,0,0]=2 304 B7R0.5 NC(CCO)C(=O)O HR127129 [0,1,0,0,0,0|1,0,0]=2 305 B7R0.5 NC(CCO)C(=O)O HR129910 [0,1,0,0,0,0|1,0,0]=2 306 B7R0.5 NC(CCS)C(=O)O HR100636 [0,1,0,0,0,0|1,0,0]=2 307 B7R0.5 NC(CCS)C(=O)O HR137923 [0,1,0,0,0,0|1,0,0]=2 308 B7R0.5 NCCC(N)C(=O)O HR112825 [0,1,0,0,0,0|1,0,0]=2 309 B7R0.5 NCCC(N)C(=O)O HR14752 [0,1,0,0,0,0|1,0,0]=2 310 B7R0.5 O=C(Cl)C(Br)CCBr HR119984 [0,1,0,0,0,0|2,0,0]=3 311 B7R0.5 O=C(O)C(Br)CCBr HR138979 [0,1,0,0,0,0|1,0,0]=2 312 B7R0.10 C=C(CBr)C(=O)OC HR111903 [0,1,0,0,0,0|1,0,2]=4 313 B7R0.10 C=C(CCl)C(=O)OC HR109145 [0,1,0,0,0,0|1,0,2]=4 314 B7R0.10 C=C(CO)C(=O)OC HR105042 [0,1,0,0,0,0|1,0,2]=4 315 B7R0.10 CCC(=O)C(=O)CC HR122518 [0,1,0,0,0,0|2,0,1]=4 316 B7R0.10 CCC(Br)C(=O)OC HR123363 [0,1,0,0,0,0|1,0,0]=2 317 B7R0.10 CCC(C)C(=O)OC HR133876 [0,1,0,0,0,0|0,0,0]=1 318 B7R0.10 CCC(C)C(=O)OC HR143721 [0,1,0,0,0,0|0,0,0]=1 319 B7R0.10 CCC(C)C(=O)SC HR105243 [0,1,0,0,0,0|0,1,0]=2 320 B7R0.10 CCC(C)C(N)CO HR103998 [0,1,0,0,0,0|1,0,1]=3 321 B7R0.10 CCC(C)C(N)CO HR123663 [0,1,0,0,0,0|1,0,1]=3 322 B7R0.10 CCC(O)C(=O)OC HR144357 [0,1,0,0,0,0|1,0,0]=2 323 B7R0.10 CCC(S)C(C)C=O HR125292 [0,1,0,0,0,0|2,0,1]=4 324 B7R0.10 CCC(S)C(C)CO HR125550 [0,1,0,0,0,0|2,0,1]=4 325 B7R0.10 COC(=O)C(=O)CBr HR122614 [0,1,0,0,0,0|2,0,1]=4 326 B7R0.10 COC(=O)C(=O)OC HR147608 [0,1,0,0,0,0|2,0,1]=4 327 B7R0.10 COC(=O)C(Br)CBr HR132839 [0,1,0,0,0,0|2,0,0]=3 328 B7R0.10 COC(=O)C(C)CO HR144262 [0,1,0,0,0,0|1,0,0]=2 329 B7R0.10 COC(=O)C(Cl)CCl HR130110 [0,1,0,0,0,0|2,0,0]=3 330 B7R0.10 COC(=O)C(N)CCl HR117490 [0,1,0,0,0,0|2,0,0]=3 331 B7R0.10 COC(=O)C(N)CO HR126639 [0,1,0,0,0,0|2,0,0]=3 332 B7R0.10 COC(=O)C(N)CO HR134950 [0,1,0,0,0,0|2,0,0]=3 333 B7R0.10 COC(=O)C(N)CO HR136274 [0,1,0,0,0,0|2,0,0]=3 334 B7R0.10 COC(=O)C(N)CO HR146542 [0,1,0,0,0,0|2,0,0]=3 335 B7R0.10 COC(=O)C(N)CS HR136576 [0,1,0,0,0,0|2,0,0]=3 336 B7R0.10 COC(=O)C(O)CO HR119304 [0,1,0,0,0,0|2,0,0]=3 337 B7R0.10 COC(=O)C(O)OC HR135004 [0,1,0,0,0,0|2,0,0]=3 338 B7R0.10 COC(=O)N(C)OC HR148866 [0,1,0,0,0,0|2,0,0]=3 339 B7R0.10 CON(C)C(=O)CCl HR107841 [0,1,0,0,0,0|3,0,0]=4 340 B7R0.10 C\C=C(/C)C(=O)OC HR129001 [0,1,0,0,0,0|0,0,2]=3 341 B7R0.10 O=C(CO)C(O)CO HR100190 [0,1,0,0,0,0|2,0,0]=3 342 B7R0.10 O=CC(O)C(O)CO HR100969 [0,1,0,0,0,0|2,0,1]=4 343 B7R0.10 O=CC(O)C(O)CO HR101757 [0,1,0,0,0,0|2,0,1]=4 344 B7R0.13 C#CC(C)(C)C(=O)O HR115026 [0,1,0,0,0,0|0,0,2]=3 345 B7R0.13 CC(Br)(CBr)C(=O)O HR116031 [0,1,0,0,0,0|1,0,0]=2 346 B7R0.13 CC(Br)(CO)[N+](=O)[O-] HR101284 [0,1,0,0,0,0|2,0,1]=4 347 B7R0.13 CC(C)(CCl)C(=O)Cl HR125946 [0,1,0,0,0,0|2,0,0]=3 348 B7R0.13 CC(C)(CN)C(N)=O HR117586 [0,1,0,0,0,0|2,0,0]=3 349 B7R0.13 CC(C)(CO)C(=O)O HR140236 [0,1,0,0,0,0|1,0,0]=2 350 B7R0.13 CC(C)(CO)[N+](=O)[O-] HR127534 [0,1,0,0,0,0|2,0,1]=4 351 B7R0.13 CC(C)(O[NH3+])C(=O)O HR123732 [0,1,0,0,0,0|2,0,0]=3 352 B7R0.13 CC(N)(CO)C(=O)O HR130651 [0,1,0,0,0,0|1,0,0]=2 353 B7R0.13 CC(O)(CBr)C(=O)O HR104334 [0,1,0,0,0,0|1,0,0]=2 354 B7R0.13 CCC(C)(C)C(=O)Cl HR128409 [0,1,0,0,0,0|1,0,0]=2 355 B7R0.13 CCC(C)(C)C(=O)O HR124650 [0,1,0,0,0,0|0,0,0]=1 356 B7R0.13 CCC(C)(N)C(=O)O HR143390 [0,1,0,0,0,0|0,0,0]=1 357 B7R0.13 CCC(C)(O)C(=O)O HR124635 [0,1,0,0,0,0|0,0,0]=1 358 B7R0.13 NCC(F)(F)C(=O)O HR151254 [0,1,0,0,0,0|2,0,0]=3 359 B7R0.14 CCC(N)P(=O)(O)O HR114310 [0,1,0,0,0,0|2,0,0]=3 360 B7R0.15 CCC(CC)C(=O)O HR140709 [0,1,0,0,0,0|0,0,0]=1 361 B7R0.15 CCC(CC)C(N)=O HR138630 [0,1,0,0,0,0|1,0,0]=2 362 B7R0.15 CCN(CC)C(=N)N HR141736 [0,1,0,0,0,0|3,0,0]=4 363 B7R0.15 CCN(CC)C(=O)Cl HR128476 [0,1,0,0,0,0|2,0,0]=3 364 B7R0.15 CCN(CC)C(=S)Cl HR134872 [0,1,0,0,0,0|2,1,0]=4 365 B7R0.15 CCN(CC)C(=S)[S-] HR129772 [0,1,0,0,0,0|1,2,0]=4 366 B7R0.15 CCN(CC)C(=S)[S-] HR131210 [0,1,0,0,0,0|1,2,0]=4 367 B7R0.15 CCN(CC)C(=S)[S-] HR16843 [0,1,0,0,0,0|1,2,0]=4 368 B7R0.15 CNC(CO)C(=O)O HR112824 [0,1,0,0,0,0|1,0,0]=2 369 B7R0.15 CNC(CS)C(=O)O HR116844 [0,1,0,0,0,0|1,0,0]=2 370 B7R0.15 COC(OC)C(C)=O HR9977 [0,1,0,0,0,0|2,0,0]=3 371 B7R0.15 O=C(O)C(CBr)CBr HR103071 [0,1,0,0,0,0|1,0,0]=2 372 B7R0.16 CC(=O)C(=O)C(C)C HR141113 [0,1,0,0,0,0|2,0,1]=4 373 B7R0.16 CC(=O)C(C)C(C)=O HR142176 [0,1,0,0,0,0|1,0,1]=3 374 B7R0.16 CC(=O)C(Cl)C(C)=O HR147348 [0,1,0,0,0,0|2,0,1]=4 375 B7R0.16 CC(Br)C(Br)C(=O)O HR127665 [0,1,0,0,0,0|1,0,0]=2 376 B7R0.16 CC(C(=O)Cl)C(=O)Cl HR101155 [0,1,0,0,0,0|2,0,1]=4 377 B7R0.16 CC(C(N)=O)C(N)=O HR106837 [0,1,0,0,0,0|2,0,1]=4 378 B7R0.16 CC(C)C(=O)C(=O)O HR136485 [0,1,0,0,0,0|1,0,1]=3 379 B7R0.16 CC(C)C(=O)C(=O)[O-] HR127707 [0,1,0,0,0,0|1,0,2]=4 380 B7R0.16 CC(C)C(=O)C(=O)[O-] HR137721 [0,1,0,0,0,0|1,0,2]=4 381 B7R0.16 CC(C)C(Br)C(=O)Br HR136438 [0,1,0,0,0,0|2,0,0]=3 382 B7R0.16 CC(C)C(Br)C(=O)O HR115414 [0,1,0,0,0,0|1,0,0]=2 383 B7R0.16 CC(C)C(Br)C(=O)O HR124122 [0,1,0,0,0,0|1,0,0]=2 384 B7R0.16 CC(C)C(Br)C(=O)O HR137032 [0,1,0,0,0,0|1,0,0]=2 385 B7R0.16 CC(C)C(Cl)C(=O)O HR103881 [0,1,0,0,0,0|1,0,0]=2 386 B7R0.16 CC(C)C(F)C(=O)O HR116661 [0,1,0,0,0,0|1,0,0]=2 387 B7R0.16 CC(C)C(N)B(O)O HR32489 [0,1,0,0,0,0|2,0,1]=4 388 B7R0.16 CC(C)C(N)C(=O)O HR126445 [0,1,0,0,0,0|1,0,0]=2 389 B7R0.16 CC(C)C(N)C(=O)O HR130729 [0,1,0,0,0,0|1,0,0]=2 390 B7R0.16 CC(C)C(N)C(=O)O HR134362 [0,1,0,0,0,0|1,0,0]=2 391 B7R0.16 CC(C)C(N)C(=O)O HR141699 [0,1,0,0,0,0|1,0,0]=2 392 B7R0.16 CC(C)C(N)C(N)=O HR112915 [0,1,0,0,0,0|2,0,0]=3 393 B7R0.16 CC(C)C(N)C(N)=O HR122778 [0,1,0,0,0,0|2,0,0]=3 394 B7R0.16 CC(C)C(O)C(=O)O HR124143 [0,1,0,0,0,0|1,0,0]=2 395 B7R0.16 CC(O)C(N)C(=O)O HR126335 [0,1,0,0,0,0|1,0,0]=2 396 B7R0.16 CC(O)C(N)C(=O)O HR128851 [0,1,0,0,0,0|1,0,0]=2 397 B7R0.16 CC(O)C(N)C(=O)O HR129391 [0,1,0,0,0,0|1,0,0]=2 398 B7R0.16 CC(O)C(N)C(=O)O HR129491 [0,1,0,0,0,0|1,0,0]=2 399 B7R0.16 CC(O)C(N)C(=O)O HR135216 [0,1,0,0,0,0|1,0,0]=2 400 B7R0.16 CC(O)C(N)C(=O)O HR138779 [0,1,0,0,0,0|1,0,0]=2 401 B7R0.16 CC(O)C(N)C(N)=O RASA04107 [0,1,0,0,0,0|2,0,0]=3 402 B7R0.16 CN(C)C(=O)C(=O)O HR118982 [0,1,0,0,0,0|2,0,1]=4 403 B7R0.16 NC(C(=O)O)C(=O)O HR133757 [0,1,0,0,0,0|2,0,1]=4 404 B7R0.16 O=C(O)C(O)C(=O)O HR2066 [0,1,0,0,0,0|2,0,1]=4 405 B7R1.4 C=C1CCOC1=O HR130328 [0,0,0,1,0,0|0,0,2]=3 406 B7R1.4 CC1=C(S)CCO1 HR124755 [0,0,0,1,0,0|2,0,1]=4 407 B7R1.4 CC1=CCCC1=O HR114448 [0,0,0,1,0,0|1,0,2]=4 408 B7R1.4 CC1CCCC1=O HR112329 [0,0,0,1,0,0|1,0,0]=2 409 B7R1.4 CC1CCNC1=O HR103871 [0,0,0,1,0,0|1,0,0]=2 410 B7R1.4 CC1OCCC1=O HR131028 [0,0,0,1,0,0|2,0,0]=3 411 B7R1.4 CC1OCCC1S HR131287 [0,0,0,1,0,0|2,0,1]=4 412 B7R1.4 CC1SCCC1=O HR124610 [0,0,0,1,0,0|2,0,0]=3 413 B7R1.4 CN1CCCC1=O HR130754 [0,0,0,1,0,0|2,0,0]=3 414 B7R1.4 CN1CCOC1=O HR132150 [0,0,0,1,0,0|1,0,0]=2 415 B7R1.4 CN1CCSC1=S HR116749 [0,0,0,1,0,0|1,2,0]=4 416 B7R1.4 ClC1CCOC1Cl HR130865 [0,0,0,1,0,0|2,0,1]=4 417 B7R1.4 NC1CCCC1O HR123573 [0,0,0,1,0,0|2,0,1]=4 418 B7R1.4 NC1CCCC1O HR126055 [0,0,0,1,0,0|2,0,1]=4 419 B7R1.4 NC1CCCC1O HR126723 [0,0,0,1,0,0|2,0,1]=4 420 B7R1.4 NC1CCCC1O HR135381 [0,0,0,1,0,0|2,0,1]=4 421 B7R1.4 NC1CCCC1O HR142701 [0,0,0,1,0,0|2,0,1]=4 422 B7R1.4 NC1CCNC1=O HR148583 [0,0,0,1,0,0|2,0,0]=3 423 B7R1.4 NC1CCOC1=O HR103069 [0,0,0,1,0,0|1,0,0]=2 424 B7R1.4 NC1CCOC1=O HR134625 [0,0,0,1,0,0|1,0,0]=2 425 B7R1.4 NC1CCOC1=O HR137954 [0,0,0,1,0,0|1,0,0]=2 426 B7R1.4 NC1CCOC1=O HR146738 [0,0,0,1,0,0|1,0,0]=2 427 B7R1.4 NC1CCSC1=O HR137672 [0,0,0,1,0,0|1,1,0]=3 428 B7R1.4 NC1CONC1=O HR101265 [0,0,0,1,0,0|3,0,0]=4 429 B7R1.4 NC1CONC1=O HR127398 [0,0,0,1,0,0|3,0,0]=4 430 B7R1.4 NC1CONC1=O HR136196 [0,0,0,1,0,0|3,0,0]=4 431 B7R1.4 NN1CCCC1=O GASA04306 [0,0,0,1,0,0|3,0,0]=4 432 B7R1.4 NN1CCOC1=O HR146108 [0,0,0,1,0,0|2,0,0]=3 433 B7R1.4 O=C1CCC=C1O HR148600 [0,0,0,1,0,0|2,0,1]=4 434 B7R1.4 O=C1CCCC1Br HR121144 [0,0,0,1,0,0|2,0,0]=3 435 B7R1.4 O=C1CCCC1Cl HR112783 [0,0,0,1,0,0|2,0,0]=3 436 B7R1.4 O=C1NCCC1O HR102172 [0,0,0,1,0,0|2,0,0]=3 437 B7R1.4 O=C1NCCC1O HR113273 [0,0,0,1,0,0|2,0,0]=3 438 B7R1.4 O=C1NCCC1O HR113406 [0,0,0,1,0,0|2,0,0]=3 439 B7R1.4 O=C1NCCC1O HR147016 [0,0,0,1,0,0|2,0,0]=3 440 B7R1.4 O=C1OCC=C1Br HR102966 [0,0,0,1,0,0|1,0,2]=4 441 B7R1.4 O=C1OCCC1Br HR10714 [0,0,0,1,0,0|1,0,0]=2 442 B7R1.4 OC1CCCC1O HR141990 [0,0,0,1,0,0|2,0,1]=4 443 B7R1.4 OC1CCCC1O HR144744 [0,0,0,1,0,0|2,0,1]=4 444 B7R1.18 CC(=O)C1CCC1 HR143826 [0,0,0,1,0,0|1,0,0]=2 445 B7R1.18 CC(O)C1CCC1 HR147156 [0,0,0,1,0,0|1,0,1]=3 446 B7R1.18 NC(=O)C1CCN1 HR115575 [0,0,0,1,0,0|2,0,0]=3 447 B7R1.18 O=C(Cl)C1CCC1 HR129809 [0,0,0,1,0,0|1,0,0]=2 448 B7R1.18 O=C(O)C1CCC1 HR136661 [0,0,0,1,0,0|0,0,0]=1 449 B7R1.18 O=C(O)C1CCN1 HR103406 [0,0,0,1,0,0|1,0,0]=2 450 B7R1.18 O=C(O)C1CCN1 HR106573 [0,0,0,1,0,0|1,0,0]=2 451 B7R1.18 O=C(O)C1CCN1 HR118789 [0,0,0,1,0,0|1,0,0]=2 452 B7R1.18 O=C(O)C1CCN1 HR127792 [0,0,0,1,0,0|1,0,0]=2 453 B7R1.18 O=C(O)C1CCN1 HR132187 [0,0,0,1,0,0|1,0,0]=2 454 B7R1.18 O=C(O)C1CCN1 HR138860 [0,0,0,1,0,0|1,0,0]=2 455 B7R1.18 O=C(O)C1CCO1 HR109624 [0,0,0,1,0,0|1,0,0]=2 456 B7R1.18 O=C(O)C1CNC1 SIJL01006 [0,0,0,1,0,0|1,0,0]=2 457 B7R1.18 O=C(O)C1COC1 HR111082 [0,0,0,1,0,0|1,0,0]=2 458 B7R1.19 CC1(C(=O)O)CC1 HR142472 [0,0,0,1,0,0|0,0,0]=1 459 B7R1.19 NC1(C(=O)O)CC1 HR136208 [0,0,0,1,0,0|1,0,0]=2 460 B7R1.19 O=C(O)C1(O)CC1 HR130601 [0,0,0,1,0,0|1,0,0]=2 461 B7R0.2 CC(=O)OC(Br)CBr HR133286 [0,0,0,0,0,1|3,0,0]=4 462 B7R0.2 CC(=O)OC(Cl)CCl HR133017 [0,0,0,0,0,1|3,0,0]=4 463 B7R0.2 CCC(=O)CC(C)=O HR133940 [0,0,0,0,0,1|2,0,1]=4 464 B7R0.2 CCC(C)CC(=O)O HR11273 [0,0,0,0,0,1|0,0,0]=1 465 B7R0.2 CCC(C)CC(=O)O HR135865 [0,0,0,0,0,1|0,0,0]=1 466 B7R0.2 CCC(C)CC(C)N HR121358 [0,0,0,0,0,1|2,0,1]=4 467 B7R0.2 CCC(C)CC(C)N HR123488 [0,0,0,0,0,1|2,0,1]=4 468 B7R0.2 CCC(C)NC(N)=O HR114250 [0,0,0,0,0,1|1,0,0]=2 469 B7R0.2 CCC(C)OC(=O)[O-] HR144165 [0,0,0,0,0,1|0,0,1]=2 470 B7R0.2 CCC(N)CC(=O)O HR114631 [0,0,0,0,0,1|1,0,0]=2 471 B7R0.2 CCC(N)CC(=O)O HR143295 [0,0,0,0,0,1|1,0,0]=2 472 B7R0.2 CCC(N)CC(=O)O HR147022 [0,0,0,0,0,1|1,0,0]=2 473 B7R0.2 NCC(O)CC(=O)O HR137304 [0,0,0,0,0,1|2,0,0]=3 474 B7R0.2 NCC(O)CC(=O)[O-] HR128768 [0,0,0,0,0,1|2,0,1]=4 475 B4R0.1 C#CC(C)O HR104349 [2,0,0,0,0,0|0,0,2]=4 476 B4R0.1 C=C(C)CBr HR118272 [2,0,0,0,0,0|1,0,1]=4 477 B4R0.1 C=C(C)CN HR103061 [2,0,0,0,0,0|1,0,1]=4 478 B4R0.1 C=C(C)OC HR127251 [2,0,0,0,0,0|1,0,1]=4 479 B4R0.1 C=CC(=O)O HR147507 [2,0,0,0,0,0|0,0,2]=4 480 B4R0.1 C=CC(C)N HR115106 [2,0,0,0,0,0|2,0,0]=4 481 B4R0.1 C=CC(C)N HR115412 [2,0,0,0,0,0|2,0,0]=4 482 B4R0.1 C=CC(C)O HR107775 [2,0,0,0,0,0|0,0,2]=4 483 B4R0.1 CC(=O)C=O HR138052 [2,0,0,0,0,0|1,0,1]=4 484 B4R0.1 CC(=O)CBr HR147584 [2,0,0,0,0,0|1,0,1]=4 485 B4R0.1 CC(=O)CCl HR146994 [2,0,0,0,0,0|1,0,1]=4 486 B4R0.1 CC(=O)CN HR103911 [2,0,0,0,0,0|1,0,1]=4 487 B4R0.1 CC(=O)CN HR120199 [2,0,0,0,0,0|1,0,1]=4 488 B4R0.1 CC(=O)CO HR130889 [2,0,0,0,0,0|1,0,1]=4 489 B4R0.1 CC(C)=C=O HR100570 [2,0,0,0,0,0|0,0,2]=4 490 B4R0.1 CC(C)=NO HR135300 [2,0,0,0,0,0|1,0,1]=4 491 B4R0.1 CC(C)NN ENSA06702 [2,0,0,0,0,0|2,0,0]=4 492 B4R0.1 CC(C)NO HR127909 [2,0,0,0,0,0|1,0,0]=3 493 B4R0.1 CC(C)NO HR128179 [2,0,0,0,0,0|1,0,0]=3 494 B4R0.1 CC(C)ON HR102359 [2,0,0,0,0,0|2,0,0]=4 495 B4R0.1 CC(C)[Mg]Br HR118032 [2,0,0,0,0,0|2,0,0]=4 496 B4R0.1 CC(C)[Mg]Cl HR133071 [2,0,0,0,0,0|2,0,0]=4 497 B4R0.1 CC(Cl)CO HR137607 [2,0,0,0,0,0|1,0,1]=4 498 B4R0.1 CC(Cl)CO HR145870 [2,0,0,0,0,0|1,0,1]=4 499 B4R0.1 CC(Cl)CO HR8287 [2,0,0,0,0,0|1,0,1]=4 500 B4R0.1 CC(N)CN HR107514 [2,0,0,0,0,0|2,0,0]=4 501 B4R0.1 CC(N)CN HR114377 [2,0,0,0,0,0|2,0,0]=4 502 B4R0.1 CC(N)CO HR128063 [2,0,0,0,0,0|1,0,1]=4 503 B4R0.1 CC(N)CO RESA03608 [2,0,0,0,0,0|1,0,1]=4 504 B4R0.1 CC(N)CO VAJB01501 [2,0,0,0,0,0|1,0,1]=4 505 B4R0.1 CC(O)CBr HR101360 [2,0,0,0,0,0|1,0,0]=3 506 B4R0.1 CC(O)CCl HR135269 [2,0,0,0,0,0|1,0,0]=3 507 B4R0.1 CC(O)CCl HR137859 [2,0,0,0,0,0|1,0,0]=3 508 B4R0.1 CC(O)CN HR124975 [2,0,0,0,0,0|1,0,0]=3 509 B4R0.1 CC(O)CN RESA03408 [2,0,0,0,0,0|1,0,0]=3 510 B4R0.1 CC(O)CO HR123224 [2,0,0,0,0,0|1,0,0]=3 511 B4R0.1 CC(O)CO HR134690 [2,0,0,0,0,0|1,0,0]=3 512 B4R0.1 CC(O)CO HR135390 [2,0,0,0,0,0|1,0,0]=3 513 B4R0.1 CC([NH3+])CO HR127458 [2,0,0,0,0,0|1,0,1]=4 514 B4R0.1 CCB(O)O HR132210 [2,0,0,0,0,0|1,0,1]=4 515 B4R0.1 CCC(=N)N HR124081 [2,0,0,0,0,0|2,0,0]=4 516 B4R0.1 CCC(=O)[O-] HR100550 [2,0,0,0,0,0|0,0,1]=3 517 B4R0.1 CCC(=O)[O-] HR104439 [2,0,0,0,0,0|0,0,1]=3 518 B4R0.1 CCC(=O)[O-] HR133146 [2,0,0,0,0,0|0,0,1]=3 519 B4R0.1 CCC(=O)[O-] HR133686 [2,0,0,0,0,0|0,0,1]=3 520 B4R0.1 CCC(=O)[O-] HR140520 [2,0,0,0,0,0|0,0,1]=3 521 B4R0.1 CCC(=O)[O-] HR145618 [2,0,0,0,0,0|0,0,1]=3 522 B4R0.1 CCC(C)N HR146170 [2,0,0,0,0,0|1,0,0]=3 523 B4R0.1 CCC(C)O HR134477 [2,0,0,0,0,0|0,0,0]=2 524 B4R0.1 CCC(C)O HR138640 [2,0,0,0,0,0|0,0,0]=2 525 B4R0.1 CCC(C)[O-] HR123042 [2,0,0,0,0,0|0,0,1]=3 526 B4R0.1 CCC(N)=O HR135085 [2,0,0,0,0,0|1,0,0]=3 527 B4R0.1 CCC(N)=S HR103772 [2,0,0,0,0,0|1,1,0]=4 528 B4R0.1 CCC(N)N HR113560 [2,0,0,0,0,0|2,0,0]=4 529 B4R0.1 CCN(C)C HR137292 [2,0,0,0,0,0|1,0,1]=4 530 B4R0.1 CCS(=O)[O-] HR107475 [2,0,0,0,0,0|1,0,1]=4 531 B4R0.1 CC[N+](=O)[O-] ANSA06411 [2,0,0,0,0,0|1,0,1]=4 532 B4R0.1 CN(C)C=O HR147510 [2,0,0,0,0,0|1,0,0]=3 533 B4R0.1 CN(C)C=S HR147835 [2,0,0,0,0,0|1,1,0]=4 534 B4R0.1 CNC(=O)Cl HR124675 [2,0,0,0,0,0|2,0,0]=4 535 B4R0.1 CNC(C)=O HR133410 [2,0,0,0,0,0|1,0,1]=4 536 B4R0.1 CNC(C)C HR108788 [2,0,0,0,0,0|1,0,1]=4 537 B4R0.1 CNC(N)=O HR130491 [2,0,0,0,0,0|2,0,0]=4 538 B4R0.1 COC(=O)Cl ANSA06440 [2,0,0,0,0,0|2,0,0]=4 539 B4R0.1 COC(N)=O HR124182 [2,0,0,0,0,0|2,0,0]=4 540 B4R0.1 CSC(C)=O HR129778 [2,0,0,0,0,0|1,0,1]=4 541 B4R0.1 CSC(C)C HR129517 [2,0,0,0,0,0|1,0,1]=4 542 B4R0.1 C[N+](C)=CCl HR128587 [2,0,0,0,0,0|2,0,0]=4 543 B4R0.1 NC(=O)CBr HR101040 [2,0,0,0,0,0|2,0,0]=4 544 B4R0.1 NC(=O)CBr HR132005 [2,0,0,0,0,0|2,0,0]=4 545 B4R0.1 NC(=O)CCl HR138619 [2,0,0,0,0,0|2,0,0]=4 546 B4R0.1 NC(=O)CI HR127038 [2,0,0,0,0,0|2,0,0]=4 547 B4R0.1 NCC(=O)O HR123103 [2,0,0,0,0,0|1,0,0]=3 548 B4R0.1 NCC(=O)O HR134482 [2,0,0,0,0,0|1,0,0]=3 549 B4R0.1 NCC(=O)[O-] HR100672 [2,0,0,0,0,0|1,0,1]=4 550 B4R0.1 NCC(=O)[O-] HR132852 [2,0,0,0,0,0|1,0,1]=4 551 B4R0.1 NCC(=O)[O-] HR132860 [2,0,0,0,0,0|1,0,1]=4 552 B4R0.1 NCC(=O)[O-] HR134278 [2,0,0,0,0,0|1,0,1]=4 553 B4R0.1 NCC(=O)[O-] HR136299 [2,0,0,0,0,0|1,0,1]=4 554 B4R0.1 NCC(=O)[O-] HR9921 [2,0,0,0,0,0|1,0,1]=4 555 B4R0.1 NCC(N)=O HR123368 [2,0,0,0,0,0|2,0,0]=4 556 B4R0.1 NCC(N)=O SESA01801 [2,0,0,0,0,0|2,0,0]=4 557 B4R0.1 O=C(Br)CBr POCQ01902 [2,0,0,0,0,0|2,0,0]=4 558 B4R0.1 O=C(Cl)CBr POCQ01905 [2,0,0,0,0,0|2,0,0]=4 559 B4R0.1 O=C(Cl)CCl SQJB01602 [2,0,0,0,0,0|2,0,0]=4 560 B4R0.1 O=C(Cl)CF HR102086 [2,0,0,0,0,0|2,0,0]=4 561 B4R0.1 O=C(O)CBr HR147062 [2,0,0,0,0,0|1,0,0]=3 562 B4R0.1 O=C(O)CCl HR147508 [2,0,0,0,0,0|1,0,0]=3 563 B4R0.1 O=C(O)CO HR128939 [2,0,0,0,0,0|1,0,0]=3 564 B4R0.1 O=C(O)CS HR128237 [2,0,0,0,0,0|1,0,0]=3 565 B4R0.1 O=C([O-])CBr HR116499 [2,0,0,0,0,0|1,0,1]=4 566 B4R0.1 O=C([O-])CI HR131471 [2,0,0,0,0,0|1,0,1]=4 567 B4R0.1 O=C([O-])CO HR134522 [2,0,0,0,0,0|1,0,1]=4 568 B4R0.1 O=C([O-])CS HR135616 [2,0,0,0,0,0|1,0,1]=4 569 B4R0.1 O=C([O-])CS HR135882 [2,0,0,0,0,0|1,0,1]=4 570 B4R0.1 O=C([O-])CS HR136156 [2,0,0,0,0,0|1,0,1]=4 571 B4R0.1 O=C([O-])CS HR137167 [2,0,0,0,0,0|1,0,1]=4 572 B4R0.1 O=CC(=O)O APSA07202 [2,0,0,0,0,0|1,0,1]=4 573 B4R0.1 O=CC(=O)O HR136448 [2,0,0,0,0,0|1,0,1]=4 574 B4R0.1 O=CC(=O)O HR136846 [2,0,0,0,0,0|1,0,1]=4 575 B4R0.1 O=CC(Cl)Cl HR126253 [2,0,0,0,0,0|2,0,0]=4 576 B4R0.1 [Li]C(C)CC HR128023 [2,0,0,0,0,0|1,0,0]=3 577 B4R0.1 [Li]CC(C)C HR106513 [2,0,0,0,0,0|1,0,1]=4 578 B4R0.2 C=CCCBr HR124734 [2,0,0,0,0,0|2,0,0]=4 579 B4R0.2 C=CCCN HR116389 [2,0,0,0,0,0|2,0,0]=4 580 B4R0.2 C=CCCO HR127635 [2,0,0,0,0,0|2,0,0]=4 581 B4R0.2 C=CCOC HR111200 [2,0,0,0,0,0|2,0,0]=4 582 B4R0.2 C=CCSC HR122911 [2,0,0,0,0,0|2,0,0]=4 583 B4R0.2 C=COCC CESA03009 [2,0,0,0,0,0|2,0,0]=4 584 B4R0.2 CCCCN HR105634 [2,0,0,0,0,0|1,0,1]=4 585 B4R0.2 CCCCO HR138784 [2,0,0,0,0,0|0,0,1]=3 586 B4R0.2 CCCC[O-] HR125276 [2,0,0,0,0,0|0,0,2]=4 587 B4R0.2 CCCC[Si] HR100255 [2,0,0,0,0,0|1,0,1]=4 588 B4R0.2 CCCNC HR109098 [2,0,0,0,0,0|2,0,0]=4 589 B4R0.2 CCCSC HR128481 [2,0,0,0,0,0|2,0,0]=4 590 B4R0.2 CCC[Mg]Br HR101998 [2,0,0,0,0,0|2,0,0]=4 591 B4R0.2 CCC[Mg]Cl HR101421 [2,0,0,0,0,0|2,0,0]=4 592 B4R0.2 CCNC=O HR104364 [2,0,0,0,0,0|1,0,0]=3 593 B4R0.2 CCOC=N HR105865 [2,0,0,0,0,0|2,0,0]=4 594 B4R0.2 CC\C=C\Br HR114361 [2,0,0,0,0,0|1,0,1]=4 595 B4R0.2 CNCCO HR131851 [2,0,0,0,0,0|1,0,1]=4 596 B4R0.2 CSCC=O HR129243 [2,0,0,0,0,0|1,0,0]=3 597 B4R0.2 CSCCO HR125294 [2,0,0,0,0,0|1,0,1]=4 598 B4R0.2 C\C=C\CC HR121335 [2,0,0,0,0,0|1,0,1]=4 599 B4R0.2 C\C=C\CC HR121956 [2,0,0,0,0,0|1,0,1]=4 600 B4R0.2 N#CCC=O HR116464 [2,0,0,0,0,0|1,0,1]=4 601 B4R0.2 NCCCO HR117078 [2,0,0,0,0,0|1,0,1]=4 602 B4R0.2 OCCCBr HR133755 [2,0,0,0,0,0|1,0,1]=4 603 B4R0.2 OCCCCl HR147346 [2,0,0,0,0,0|1,0,1]=4 604 B4R0.2 OCCCF HR128996 [2,0,0,0,0,0|1,0,1]=4 605 B4R0.2 OCCCI HR117054 [2,0,0,0,0,0|1,0,1]=4 606 B4R0.2 OCCCO HR129726 [2,0,0,0,0,0|1,0,1]=4 607 B4R0.2 OCCCS HR131625 [2,0,0,0,0,0|1,0,1]=4 608 B4R0.2 [Li]CCCC HR138942 [2,0,0,0,0,0|1,0,1]=4 609 B6R0.1 C#CC(=O)NCC HR116239 [1,1,0,0,0,0|2,0,0]=4 610 B6R0.1 C#CC(=O)OCC HR132600 [1,1,0,0,0,0|2,0,0]=4 611 B6R0.1 C=CC(=O)CCC HR100488 [1,1,0,0,0,0|1,0,0]=3 612 B6R0.1 C=CC(O)CCC HR128085 [1,1,0,0,0,0|1,0,1]=4 613 B6R0.1 CC#CC(=O)OC HR141249 [1,1,0,0,0,0|0,0,2]=4 614 B6R0.1 CCC(=O)CSC HR123442 [1,1,0,0,0,0|2,0,0]=4 615 B6R0.1 CCCC(=O)NN HR113429 [1,1,0,0,0,0|1,0,0]=3 616 B6R0.1 CCCC(=O)SC HR136352 [1,1,0,0,0,0|0,1,0]=3 617 B6R0.1 CCCC(=S)OC HR122832 [1,1,0,0,0,0|0,1,0]=3 618 B6R0.1 CCCC(N)CO HR112281 [1,1,0,0,0,0|1,0,1]=4 619 B6R0.1 CCCC(O)CO HR126914 [1,1,0,0,0,0|0,0,2]=4 620 B6R0.1 CCOC(=O)C=O HR130872 [1,1,0,0,0,0|1,0,1]=4 621 B6R0.1 CCOC(=O)CBr AMJB00601 [1,1,0,0,0,0|2,0,0]=4 622 B6R0.1 CCOC(=O)CCl HR147617 [1,1,0,0,0,0|2,0,0]=4 623 B6R0.1 CCOC(=O)CN HR134743 [1,1,0,0,0,0|2,0,0]=4 624 B6R0.1 CCOC(=O)CO HR127384 [1,1,0,0,0,0|1,0,0]=3 625 B6R0.1 CCOC(=O)CS HR136673 [1,1,0,0,0,0|1,1,0]=4 626 B6R0.1 CCOC(=O)NN HR102667 [1,1,0,0,0,0|2,0,0]=4 627 B6R0.1 CCOC(=O)NN HR138962 [1,1,0,0,0,0|2,0,0]=4 628 B6R0.1 CCOC(=O)OC HR138173 [1,1,0,0,0,0|1,0,0]=3 629 B6R0.1 CCO\C(C)=N/O SIJL01004 [1,1,0,0,0,0|2,0,0]=4 630 B6R0.1 CCSC(=O)CC HR138214 [1,1,0,0,0,0|2,0,0]=4 631 B6R0.1 CNCC(=O)OC HR130436 [1,1,0,0,0,0|1,0,0]=3 632 B6R0.1 COC(=O)CC#N OLSA05202 [1,1,0,0,0,0|1,0,1]=4 633 B6R0.1 COC(=O)CCBr HR133552 [1,1,0,0,0,0|1,0,0]=3 634 B6R0.1 COC(=O)CCN HR135038 [1,1,0,0,0,0|1,0,0]=3 635 B6R0.1 COC(=O)CCS HR133169 [1,1,0,0,0,0|1,0,0]=3 636 B6R0.1 COCC(=O)OC HR147666 [1,1,0,0,0,0|1,0,0]=3 637 B6R0.1 [C-]#[N+]CC(=O)OC HR110956 [1,1,0,0,0,0|1,0,1]=4 638 B6R0.2 CC(=O)CC(=O)[O-] HR126081 [1,1,0,0,0,0|0,0,2]=4 639 B6R0.2 CC(=O)CC(C)=O AVJB01201 [1,1,0,0,0,0|1,0,1]=4 640 B6R0.2 CC(=O)CC(C)=O CUSA07105 [1,1,0,0,0,0|1,0,1]=4 641 B6R0.2 CC(=O)CC(C)=O HR108604 [1,1,0,0,0,0|1,0,1]=4 642 B6R0.2 CC(=O)CC(N)=O HR125580 [1,1,0,0,0,0|1,0,1]=4 643 B6R0.2 CC(=O)NC(C)C ABSA04901 [1,1,0,0,0,0|2,0,0]=4 644 B6R0.2 CC(=O)OC(C)Br HR115050 [1,1,0,0,0,0|2,0,0]=4 645 B6R0.2 CC(C)=CC(=O)O HR21295 [1,1,0,0,0,0|0,0,2]=4 646 B6R0.2 CC(C)CB(O)O HR137992 [1,1,0,0,0,0|1,0,1]=4 647 B6R0.2 CC(C)CC(=O)O HR123359 [1,1,0,0,0,0|0,0,0]=2 648 B6R0.2 CC(C)CC(N)=O HR109732 [1,1,0,0,0,0|1,0,0]=3 649 B6R0.2 CC(N)CC(=O)O HR103780 [1,1,0,0,0,0|0,0,0]=2 650 B6R0.2 CC(N)CC(=O)O HR116211 [1,1,0,0,0,0|0,0,0]=2 651 B6R0.2 CC(N)CC(=O)O HR120488 [1,1,0,0,0,0|0,0,0]=2 652 B6R0.2 CC(N)CC(=O)O HR124863 [1,1,0,0,0,0|0,0,0]=2 653 B6R0.2 CC(O)CC(=O)[O-] HR147106 [1,1,0,0,0,0|0,0,1]=3 654 B6R0.2 CN(C)CC(=O)O HR127289 [1,1,0,0,0,0|1,0,0]=3 655 B6R0.2 CN(C)CC(=O)[O-] HR134057 [1,1,0,0,0,0|1,0,1]=4 656 B6R0.2 C[S+](C)CC(=O)[O-] HR107996 [1,1,0,0,0,0|1,0,1]=4 657 B6R0.2 O=C(O)CC(=O)O DACQ01002 [1,1,0,0,0,0|1,0,1]=4 658 B6R0.2 O=C(O)CC(=O)O HR144418 [1,1,0,0,0,0|1,0,1]=4 659 B6R0.2 OC(=S)CC(F)F HR125326 [1,1,0,0,0,0|1,1,0]=4 660 B6R0.4 C#CCCC(=O)O HR101408 [1,1,0,0,0,0|0,0,1]=3 661 B6R0.4 C=C(C)CNCC HR128262 [1,1,0,0,0,0|2,0,0]=4 662 B6R0.4 C=CCCC(=O)Cl HR106043 [1,1,0,0,0,0|1,0,1]=4 663 B6R0.4 C=CCCC(=O)O HR128583 [1,1,0,0,0,0|0,0,1]=3 664 B6R0.4 CC(=O)CCCBr HR147487 [1,1,0,0,0,0|1,0,0]=3 665 B6R0.4 CC(=O)CCCCl HR100024 [1,1,0,0,0,0|1,0,0]=3 666 B6R0.4 CC(=O)CCCO HR136959 [1,1,0,0,0,0|1,0,0]=3 667 B6R0.4 CC(=O)NCCN HR128075 [1,1,0,0,0,0|2,0,0]=4 668 B6R0.4 CC(=O)NCCO HR100613 [1,1,0,0,0,0|2,0,0]=4 669 B6R0.4 CC(=O)OCCBr HR131354 [1,1,0,0,0,0|2,0,0]=4 670 B6R0.4 CC(O)CCCO HR139458 [1,1,0,0,0,0|1,0,1]=4 671 B6R0.4 CCCCB(O)O HR137738 [1,1,0,0,0,0|1,0,1]=4 672 B6R0.4 CCCCC(=O)Cl HR147689 [1,1,0,0,0,0|1,0,0]=3 673 B6R0.4 CCCCC(=O)[O-] HR143929 [1,1,0,0,0,0|0,0,1]=3 674 B6R0.4 CCCCC(C)O HR113264 [1,1,0,0,0,0|1,0,1]=4 675 B6R0.4 CCCCC(C)O HR141634 [1,1,0,0,0,0|1,0,1]=4 676 B6R0.4 CCCCC(N)=O HR110039 [1,1,0,0,0,0|1,0,0]=3 677 B6R0.4 CCCC[Sn](=O)O HR135371 [1,1,0,0,0,0|1,0,0]=3 678 B6R0.4 CCCNC(N)=S HR109524 [1,1,0,0,0,0|1,1,0]=4 679 B6R0.4 CCCSC(C)=O HR137881 [1,1,0,0,0,0|1,0,0]=3 680 B6R0.4 CCNCC(=O)O HR105131 [1,1,0,0,0,0|0,0,0]=2 681 B6R0.4 CCOCC(=O)O HR123178 [1,1,0,0,0,0|0,0,0]=2 682 B6R0.4 CNCCC(=O)O HR100194 [1,1,0,0,0,0|0,0,0]=2 683 B6R0.4 COCCC(C)O HR129774 [1,1,0,0,0,0|1,0,1]=4 684 B6R0.4 COCCC(O)Br HR10478 [1,1,0,0,0,0|1,0,1]=4 685 B6R0.4 CSCCC(C)=O HR133952 [1,1,0,0,0,0|1,0,0]=3 686 B6R0.4 N#CCCC(=O)O HR103469 [1,1,0,0,0,0|0,0,1]=3 687 B6R0.4 NCCCC(=O)O HR130958 [1,1,0,0,0,0|0,0,0]=2 688 B6R0.4 O=C(Cl)CCCBr HR102428 [1,1,0,0,0,0|1,0,0]=3 689 B6R0.4 O=C(Cl)CCCCl HR129406 [1,1,0,0,0,0|1,0,0]=3 690 B6R0.4 O=C(Cl)OCCCl HR132842 [1,1,0,0,0,0|2,0,0]=4 691 B6R0.4 O=C(Cl)OCCCl HR17418 [1,1,0,0,0,0|2,0,0]=4 692 B6R0.4 O=C(O)C#CCO HR112666 [1,1,0,0,0,0|0,0,2]=4 693 B6R0.4 O=C(O)CCCBr HR131673 [1,1,0,0,0,0|0,0,0]=2 694 B6R0.4 O=C(O)CCCCl HR120152 [1,1,0,0,0,0|0,0,0]=2 695 B6R0.4 O=CCCC(=O)O HR134907 [1,1,0,0,0,0|0,0,1]=3 696 B6R0.5 CCCS(=O)(=O)Cl HR129518 [1,1,0,0,0,0|1,0,1]=4 697 B6R0.5 CCCS(=O)(=O)O HR120663 [1,1,0,0,0,0|1,0,0]=3 698 B6R0.5 CCCS(N)(=O)=O HR138225 [1,1,0,0,0,0|1,0,1]=4 699 B6R0.5 NCCS(=O)(=O)O HR103110 [1,1,0,0,0,0|2,0,0]=4 700 B6R0.5 NCCS(=O)(=O)O HR135062 [1,1,0,0,0,0|2,0,0]=4 701 B6R0.5 O=P(O)(O)CCCl HR126263 [1,1,0,0,0,0|2,0,0]=4 702 B6R0.5 O=S(=O)(O)CCBr HR131005 [1,1,0,0,0,0|2,0,0]=4 703 B6R0.5 O=S(=O)(O)CCO HR135585 [1,1,0,0,0,0|2,0,0]=4 704 B6R0.8 CC(C)(C=O)CO HR145082 [1,1,0,0,0,0|1,0,0]=3 705 B6R0.8 CC(C)(CN)CO HR144229 [1,1,0,0,0,0|1,0,1]=4 706 B6R0.8 CC(C)(CO)CBr HR135011 [1,1,0,0,0,0|1,0,1]=4 707 B6R0.8 CC(C)(CO)CCl HR134746 [1,1,0,0,0,0|1,0,1]=4 708 B6R0.8 CC(C)(CO)CO HR136090 [1,1,0,0,0,0|1,0,1]=4 709 B6R0.8 CC(N)(CO)CO HR136310 [1,1,0,0,0,0|1,0,1]=4 710 B6R0.8 CC(O)(CO)CCl HR110957 [1,1,0,0,0,0|1,0,1]=4 711 B6R0.8 CCC(C)(Br)CC HR104776 [1,1,0,0,0,0|1,0,1]=4 712 B6R0.8 CCC(C)(C)OC HR141587 [1,1,0,0,0,0|2,0,0]=4 713 B6R0.8 O=CC(Br)(Br)CBr HR114293 [1,1,0,0,0,0|2,0,0]=4 714 B6R0.9 C=CC(OC)OC HR128249 [1,1,0,0,0,0|2,0,0]=4 715 B6R0.9 CCC(CC)CBr DAJL01402 [1,1,0,0,0,0|1,0,1]=4 716 B6R0.9 CCC(CC)NC HR112023 [1,1,0,0,0,0|1,0,1]=4 717 B6R0.9 CCC(CO)CO HR116403 [1,1,0,0,0,0|0,0,1]=3 718 B6R0.9 CCN(C=O)CC HR124940 [1,1,0,0,0,0|1,0,0]=3 719 B6R0.9 COC(C=O)OC IVSA07710 [1,1,0,0,0,0|1,0,0]=3 720 B6R0.9 OCC(CO)CO HR136016 [1,1,0,0,0,0|1,0,1]=4 721 B6R0.7 CC(=O)C(C)(C)C HR147694 [1,1,0,0,0,0|1,0,0]=3 722 B6R0.7 CC(=O)C(C)(C)O HR125473 [1,1,0,0,0,0|1,0,0]=3 723 B6R0.7 CC(=O)[Si](C)(C)C HR104737 [1,1,0,0,0,0|1,1,0]=4 724 B6R0.7 CC(C)(Br)C(=O)Br HR133497 [1,1,0,0,0,0|1,0,0]=3 725 B6R0.7 CC(C)(Br)C(=O)O HR133224 [1,1,0,0,0,0|0,0,0]=2 726 B6R0.7 CC(C)(C)C(=N)N HR101725 [1,1,0,0,0,0|2,0,0]=4 727 B6R0.7 CC(C)(C)C(=O)Cl HR147696 [1,1,0,0,0,0|1,0,0]=3 728 B6R0.7 CC(C)(C)C(=O)O HR129720 [1,1,0,0,0,0|0,0,0]=2 729 B6R0.7 CC(C)(C)C(=O)S HR142293 [1,1,0,0,0,0|0,1,0]=3 730 B6R0.7 CC(C)(C)C(=O)[O-] HR116684 [1,1,0,0,0,0|0,0,1]=3 731 B6R0.7 CC(C)(C)C(=O)[O-] HR118949 [1,1,0,0,0,0|0,0,1]=3 732 B6R0.7 CC(C)(C)C(N)=O SEXF01404 [1,1,0,0,0,0|1,0,0]=3 733 B6R0.7 CC(C)(C)C(N)=S HR105495 [1,1,0,0,0,0|1,1,0]=4 734 B6R0.7 CC(C)(C)S(=O)Cl HR122983 [1,1,0,0,0,0|2,0,0]=4 735 B6R0.7 CC(C)(C)S(N)=O HR6057 [1,1,0,0,0,0|2,0,0]=4 736 B6R0.7 CC(C)(C)S(N)=O HR6058 [1,1,0,0,0,0|2,0,0]=4 737 B6R0.7 CC(C)(C)S(N)=O HR9911 [1,1,0,0,0,0|2,0,0]=4 738 B6R0.7 CC(C)(N)C(=O)O HR126357 [1,1,0,0,0,0|0,0,0]=2 739 B6R0.7 CC(C)(O)C(=O)O HR138865 [1,1,0,0,0,0|0,0,0]=2 740 B6R0.7 CC(C)(S)C(=O)O HR123342 [1,1,0,0,0,0|0,0,0]=2 741 B6R0.7 CC(C)S(=O)(=O)Cl HR128311 [1,1,0,0,0,0|1,0,1]=4 742 B6R0.7 CC(C)S(C)(=O)=O HR107037 [1,1,0,0,0,0|1,0,1]=4 743 B6R0.7 CC(C)S(N)(=O)=O HR16612 [1,1,0,0,0,0|1,0,1]=4 744 B6R0.7 CC(Cl)(Cl)C(=O)O HR134854 [1,1,0,0,0,0|1,0,0]=3 745 B6R0.7 CC(Cl)(Cl)C(=O)[O-] HR100472 [1,1,0,0,0,0|1,0,1]=4 746 B6R0.7 CC(F)(F)C(=O)O HR137545 [1,1,0,0,0,0|1,0,0]=3 747 B6R0.7 CC(N)P(=O)(O)O HR131234 [1,1,0,0,0,0|2,0,0]=4 748 B6R0.7 O=C(O)C(F)(F)Br HR120115 [1,1,0,0,0,0|2,0,0]=4 749 B6R0.7 O=C(O)C(F)(F)Cl HR129660 [1,1,0,0,0,0|2,0,0]=4 750 B6R0.7 O=C(O)C(F)(F)F HR104118 [1,1,0,0,0,0|2,0,0]=4 751 B6R0.7 O=C(O)C(F)(F)F HR146992 [1,1,0,0,0,0|2,0,0]=4 752 B8R0.2 CCC(C)C(=O)C(=O)O HR136223 [0,1,0,0,0,1|0,0,0]=2 753 B8R0.2 CCC(C)C(=O)C(=O)[O-] HR105983 [0,1,0,0,0,1|0,0,1]=3 754 B8R0.2 CCC(C)C(Cl)C(=O)O HR103573 [0,1,0,0,0,1|0,0,0]=2 755 B8R0.2 CCC(C)C(N)C(=O)O HR122107 [0,1,0,0,0,1|0,0,0]=2 756 B8R0.2 CCC(C)C(N)C(=O)O HR126392 [0,1,0,0,0,1|0,0,0]=2 757 B8R0.2 CCC(C)C(N)C(=O)O HR126596 [0,1,0,0,0,1|0,0,0]=2 758 B8R0.2 CCC(C)C(N)C(=O)O HR129264 [0,1,0,0,0,1|0,0,0]=2 759 B8R0.2 CCC(C)C(N)C(=O)O HR134488 [0,1,0,0,0,1|0,0,0]=2 760 B8R0.2 CCC(C)C(N)C(N)=O HR114403 [0,1,0,0,0,1|1,0,0]=3 761 B8R0.2 COC(C)C(N)C(=O)O HR109877 [0,1,0,0,0,1|1,0,0]=3 762 B8R0.2 COC(C)C(N)C(=O)O HR143103 [0,1,0,0,0,1|1,0,0]=3 763 B8R0.2 O=C(O)C(O)C(O)CO HR18483 [0,1,0,0,0,1|2,0,0]=4 764 B8R0.5 C#CCC(N)CC(=O)O HR107806 [0,1,0,0,0,1|1,0,1]=4 765 B8R0.5 C#CCC(N)CC(=O)O HR108120 [0,1,0,0,0,1|1,0,1]=4 766 B8R0.5 CCOC(=O)CC(=O)O HR125762 [0,1,0,0,0,1|1,0,1]=4 767 B8R0.5 CCOC(C)OC(C)=O HR121743 [0,1,0,0,0,1|1,0,0]=3 768 B8R0.5 COCC(C)OC(C)=O HR138591 [0,1,0,0,0,1|1,0,0]=3 769 B8R0.16 COC(CC(C)=O)OC HR122907 [0,1,0,0,0,1|2,0,0]=4 770 B8R0.19 CCC(=O)CC(=O)OC HR126248 [0,1,0,0,0,1|1,0,1]=4 771 B8R0.19 CCC(C)CC(O)CC HR124313 [0,1,0,0,0,1|1,0,1]=4 772 B8R0.19 CCC(O)CC(=O)OC HR111480 [0,1,0,0,0,1|1,0,0]=3 773 B8R0.19 CN\C(C)=C\C(=O)OC HR106272 [0,1,0,0,0,1|1,0,1]=4 774 B8R0.19 COC(=O)CC(O)CCl HR103451 [0,1,0,0,0,1|2,0,0]=4 775 B8R0.19 COC(=O)CC(O)CCl HR106667 [0,1,0,0,0,1|2,0,0]=4 776 B8R0.19 COC(=O)CC(O)CCl HR123616 [0,1,0,0,0,1|2,0,0]=4 777 B8R0.19 COC(=O)NC(C)CN ENSA06712 [0,1,0,0,0,1|1,0,0]=3 778 B8R0.23 CC(=O)OC(C)C(C)=O HR135424 [0,1,0,0,0,1|1,0,1]=4 779 B8R0.23 CC(C)C(N)CC(=O)O HR115576 [0,1,0,0,0,1|1,0,0]=3 780 B8R0.23 CC(C)C(N)CC(=O)O HR119755 [0,1,0,0,0,1|1,0,0]=3 781 B8R0.23 CC(CC(=O)O)C(=O)O HR106543 [0,1,0,0,0,1|1,0,1]=4 782 B8R0.23 CC(CC(=O)O)C(=O)O HR134361 [0,1,0,0,0,1|1,0,1]=4 783 B8R0.23 CC(O)C(N)CC(=O)O HR146732 [0,1,0,0,0,1|1,0,0]=3 784 B8R0.24 CCC(C)CS(=O)(=O)[O-] HR116952 [0,1,0,0,0,1|1,0,1]=4 785 B8R0.34 CSC(C)(C)CC(C)=O HR124751 [0,1,0,0,0,1|2,0,0]=4 786 B8R0.3 CCCC(Br)C(=O)OC HR135374 [0,2,0,0,0,0|1,0,0]=3 787 B8R0.3 CCCC(N)C(=O)OC HR141930 [0,2,0,0,0,0|1,0,0]=3 788 B8R0.3 CCOC(=O)C(=O)CC HR105760 [0,2,0,0,0,0|1,0,1]=4 789 B8R0.3 CCOC(=O)C(Br)CBr HR129498 [0,2,0,0,0,0|2,0,0]=4 790 B8R0.3 CCOC(=O)C(Br)CC HR135114 [0,2,0,0,0,0|1,0,0]=3 791 B8R0.3 CCOC(=O)C(C)C#N HR121152 [0,2,0,0,0,0|1,0,1]=4 792 B8R0.3 CCOC(=O)C(C)C=O HR112338 [0,2,0,0,0,0|1,0,1]=4 793 B8R0.3 CCOC(=O)C(C)CC HR129683 [0,2,0,0,0,0|0,0,0]=2 794 B8R0.3 CCOC(=O)C(C)CC HR138244 [0,2,0,0,0,0|0,0,0]=2 795 B8R0.3 CCOC(=O)C(C)CN HR117532 [0,2,0,0,0,0|1,0,0]=3 796 B8R0.3 CCOC(=O)C(Cl)CCl HR119653 [0,2,0,0,0,0|2,0,0]=4 797 B8R0.3 CCOC(=O)C(N)CC HR103721 [0,2,0,0,0,0|1,0,0]=3 798 B8R0.3 CCOC(=O)C(N)CO HR127361 [0,2,0,0,0,0|2,0,0]=4 799 B8R0.3 CCOC(=O)C(N)CO HR142606 [0,2,0,0,0,0|2,0,0]=4 800 B8R0.3 CCOC(=O)C(N)CS HR136050 [0,2,0,0,0,0|2,0,0]=4 801 B8R0.3 CCOC(=O)C(S)CC HR118467 [0,2,0,0,0,0|1,0,0]=3 802 B8R0.3 COC(=O)C(Br)CCBr HR133814 [0,2,0,0,0,0|1,0,0]=3 803 B8R0.3 C\C=C(\C)C(=O)OCC HR128479 [0,2,0,0,0,0|0,0,2]=4 804 B8R0.3 C\C=C\C(=O)C(C)CC HR137024 [0,2,0,0,0,0|1,0,0]=3 805 B8R0.8 CCCCC(Br)C(=O)O HR127260 [0,2,0,0,0,0|1,0,0]=3 806 B8R0.8 CCCCC(C)C(=O)O HR121647 [0,2,0,0,0,0|0,0,0]=2 807 B8R0.8 CCCCC(N)C(=O)O HR133839 [0,2,0,0,0,0|1,0,0]=3 808 B8R0.8 CCCCC(N)C(=O)O HR134634 [0,2,0,0,0,0|1,0,0]=3 809 B8R0.8 CCCCC(N)C(=O)O HR134894 [0,2,0,0,0,0|1,0,0]=3 810 B8R0.8 CSCCC(N)C(=O)O HR100026 [0,2,0,0,0,0|1,0,0]=3 811 B8R0.8 CSCCC(N)C(=O)O HR123144 [0,2,0,0,0,0|1,0,0]=3 812 B8R0.8 CSCCC(N)C(=O)O HR123406 [0,2,0,0,0,0|1,0,0]=3 813 B8R0.8 CSCCC(N)C(=O)O HR132929 [0,2,0,0,0,0|1,0,0]=3 814 B8R0.8 CSCCC(N)C(=O)O HR137287 [0,2,0,0,0,0|1,0,0]=3 815 B8R0.8 CSCCC(N)C(N)=O HR114117 [0,2,0,0,0,0|2,0,0]=4 816 B8R0.8 CSCCC(N)C(O)=[Se] HR126623 [0,2,0,0,0,0|1,1,0]=4 817 B8R0.8 CSCCC(N)[13C](=O)O HR140512 [0,2,0,0,0,0|1,0,0]=3 818 B8R0.8 CSCCC(O)C(=O)O HR136742 [0,2,0,0,0,0|1,0,0]=3 819 B8R0.8 CSCCC(O)C(=O)[O-] HR118219 [0,2,0,0,0,0|1,0,1]=4 820 B8R0.8 C[35S]CCC(N)C(=O)O HR143199 [0,2,0,0,0,0|1,0,0]=3 821 B8R0.8 C[Se]CCC(N)C(=O)O HR129810 [0,2,0,0,0,0|1,0,0]=3 822 B8R0.8 NC(CCCO)C(=O)O HR114281 [0,2,0,0,0,0|1,0,0]=3 823 B8R0.8 NCCCC(N)C(=O)O HR123396 [0,2,0,0,0,0|1,0,0]=3 824 B8R0.8 NCCCC(N)C(=O)O HR123926 [0,2,0,0,0,0|1,0,0]=3 825 B8R0.8 NCCCC(N)C(=O)O HR124308 [0,2,0,0,0,0|1,0,0]=3 826 B8R0.8 NCCCC(N)C(=O)O HR135672 [0,2,0,0,0,0|1,0,0]=3 827 B8R0.8 NCCCC(N)C(=O)O HR142321 [0,2,0,0,0,0|1,0,0]=3 828 B8R0.8 NCCCC(N)C(=O)O HR143440 [0,2,0,0,0,0|1,0,0]=3 829 B8R0.8 NCCCC(N)C(=O)O ORJL01301 [0,2,0,0,0,0|1,0,0]=3 830 B8R0.12 C=CCC(C)(C)C(=O)O HR12797 [0,2,0,0,0,0|0,0,1]=3 831 B8R0.12 C=CCC(C)(N)C(=O)O HR119366 [0,2,0,0,0,0|0,0,1]=3 832 B8R0.12 C=CCC(C)(N)C(=O)O HR139311 [0,2,0,0,0,0|0,0,1]=3 833 B8R0.12 C=CCC(F)(F)C(=O)O HR118411 [0,2,0,0,0,0|1,0,1]=4 834 B8R0.12 CC(C)(CCN)C(=O)O HR32699 [0,2,0,0,0,0|0,0,0]=2 835 B8R0.12 CCCC(C)(C)C(=O)O HR112968 [0,2,0,0,0,0|0,0,0]=2 836 B8R0.12 CCOC(C)(C)C(=O)O HR118727 [0,2,0,0,0,0|0,0,0]=2 837 B8R0.13 COC(=O)C(C)(C)C#N HR140369 [0,2,0,0,0,0|1,0,1]=4 838 B8R0.13 COC(=O)C(C)(C)CO HR139372 [0,2,0,0,0,0|1,0,0]=3 839 B8R0.20 C=CC(=O)N(CC)CC HR110467 [0,2,0,0,0,0|2,0,0]=4 840 B8R0.20 CCC(=O)N(CC)CC HR138894 [0,2,0,0,0,0|2,0,0]=4 841 B8R0.20 CCN(CC)C(=O)CCl HR136934 [0,2,0,0,0,0|2,0,0]=4 842 B8R0.20 COC(=O)C(CBr)CBr HR119175 [0,2,0,0,0,0|1,0,0]=3 843 B8R0.20 COC(=O)C(OC)OC HR134919 [0,2,0,0,0,0|1,0,0]=3 844 B8R0.36 CC(CO)(CO)C(=O)O HR125978 [0,2,0,0,0,0|1,0,0]=3 845 B8R0.36 CCC(C)(CC)C(=O)O HR132706 [0,2,0,0,0,0|0,0,0]=2 846 B8R0.36 CCC(N)(CC)C(=O)O HR132313 [0,2,0,0,0,0|0,0,0]=2 847 B8R0.36 COC(C)(OC)C(C)=O HR147320 [0,2,0,0,0,0|2,0,0]=4 848 B8R0.37 CC(C)(C(=O)O)C(=O)O HR123839 [0,2,0,0,0,0|1,0,1]=4 849 B8R0.37 CC(C)C(C)(N)C(=O)O HR100972 [0,2,0,0,0,0|0,0,0]=2 850 B8R0.37 CC(C)C(C)(N)C(=O)O HR142699 [0,2,0,0,0,0|0,0,0]=2 851 B8R0.37 CC(C)C(C)(N)C(=O)O HR142798 [0,2,0,0,0,0|0,0,0]=2 852 B8R0.37 CC(C)C(C)(N)C(N)=O HR146757 [0,2,0,0,0,0|1,0,0]=3 853 B8R0.37 [2H]C(N)(C(=O)O)C(C)C HR139038 [0,2,0,0,0,0|1,0,0]=3 854 B8R0.27 CC(C)(C)C(=O)C(=O)O HR138192 [0,2,0,0,0,0|1,0,1]=4 855 B8R0.27 CC(C)(C)C(N)C(=O)O HR122176 [0,2,0,0,0,0|1,0,0]=3 856 B8R0.27 CC(C)(C)C(N)C(=O)O HR122428 [0,2,0,0,0,0|1,0,0]=3 857 B8R0.27 CC(C)(C)C(N)C(=O)O HR128603 [0,2,0,0,0,0|1,0,0]=3 858 B8R0.27 CC(C)(C)C(N)C(=O)O HR142898 [0,2,0,0,0,0|1,0,0]=3 859 B8R0.27 CC(C)(C)C(N)C(N)=O HR113541 [0,2,0,0,0,0|2,0,0]=4 860 B8R0.27 CC(C)(F)C(N)C(=O)O HR145132 [0,2,0,0,0,0|1,0,0]=3 861 B8R0.27 CC(C)(O)C(N)C(=O)O HR118044 [0,2,0,0,0,0|1,0,0]=3 862 B8R0.27 CC(C)(S)C(N)C(=O)O HR128482 [0,2,0,0,0,0|1,0,0]=3 863 B8R0.27 NC(C(=O)O)C(F)(F)F HR105480 [0,2,0,0,0,0|2,0,0]=4 864 B8R0.27 O=C(O)C(O)C(F)(F)F HR137038 [0,2,0,0,0,0|2,0,0]=4 865 B8R0.27 [2H]C([2H])([2H])C(N)C(=O)O HR142543 [0,2,0,0,0,0|2,0,0]=4 866 B8R0.18 CC(C)C(CN)C(=O)O HR100533 [0,2,0,0,0,0|0,0,0]=2 867 B8R0.18 CCC(C(=O)Cl)C(=O)Cl HR146960 [0,2,0,0,0,0|1,0,1]=4 868 B8R0.18 CCC(C(=O)O)C(=O)O HR127056 [0,2,0,0,0,0|0,0,1]=3 869 B8R0.18 CCC(C(=O)O)C(=O)O HR137115 [0,2,0,0,0,0|0,0,1]=3 870 B8R0.18 CNC(C(=O)O)C(C)C HR116560 [0,2,0,0,0,0|0,0,0]=2 871 B8R0.18 CNC(C(=O)O)C(C)O HR116881 [0,2,0,0,0,0|0,0,0]=2 872 B6R1.2 CC1=NCCC1 HR128050 [1,0,0,1,0,0|2,0,0]=4 873 B6R1.2 CC1CCCO1 HR10841 [1,0,0,1,0,0|1,0,1]=4 874 B6R1.2 ClC1=CCCC1 HR140861 [1,0,0,1,0,0|2,0,0]=4 875 B6R1.2 NC1=NCCC1 HR112379 [1,0,0,1,0,0|2,0,0]=4 876 B6R1.2 NC1=NCCC1 HR112697 [1,0,0,1,0,0|2,0,0]=4 877 B6R1.2 O=C1C=CCC1 HR136753 [1,0,0,1,0,0|1,0,1]=4 878 B6R1.2 O=C1C=CCO1 HR119486 [1,0,0,1,0,0|0,0,2]=4 879 B6R1.2 O=C1CCCC1 HR147576 [1,0,0,1,0,0|1,0,0]=3 880 B6R1.2 O=C1CCCN1 HR144424 [1,0,0,1,0,0|1,0,0]=3 881 B6R1.2 O=C1CCCN1 HR147307 [1,0,0,1,0,0|1,0,0]=3 882 B6R1.2 O=C1CCNC1 HR126926 [1,0,0,1,0,0|2,0,0]=4 883 B6R1.2 O=C1CCNC1 HR127189 [1,0,0,1,0,0|2,0,0]=4 884 B6R1.2 O=C1CCNN1 HR146471 [1,0,0,1,0,0|2,0,0]=4 885 B6R1.2 O=C1CCOC1 HR109194 [1,0,0,1,0,0|2,0,0]=4 886 B6R1.2 O=C1CCSC1 HR5575 [1,0,0,1,0,0|2,0,0]=4 887 B6R1.2 O=C1CNCN1 HR114619 [1,0,0,1,0,0|2,0,0]=4 888 B6R1.2 O=C1CO[Pt]O1 HR131319 [1,0,0,1,0,0|2,0,0]=4 889 B6R1.2 O=C1NCCN1 HR124833 [1,0,0,1,0,0|2,0,0]=4 890 B6R1.2 O=C1NCCN1 HR138382 [1,0,0,1,0,0|2,0,0]=4 891 B6R1.2 O=C1NCCO1 HR134554 [1,0,0,1,0,0|1,0,0]=3 892 B6R1.2 O=C1NCCS1 HR14582 [1,0,0,1,0,0|1,1,0]=4 893 B6R1.2 O=C1OCCO1 APSA06102 [1,0,0,1,0,0|1,0,0]=3 894 B6R1.2 O=S1OCCO1 HR134061 [1,0,0,1,0,0|2,0,0]=4 895 B6R1.3 CCCC1CO1 HR102110 [1,0,0,1,0,0|1,0,1]=4 896 B6R1.5 CC1CC(=O)C1 HR121137 [1,0,0,1,0,0|1,0,0]=3 897 B6R1.5 NC1CC(=O)C1 HR145979 [1,0,0,1,0,0|2,0,0]=4 898 B6R1.5 O=C1CC(Br)C1 HR120509 [1,0,0,1,0,0|2,0,0]=4 899 B6R1.5 O=C1CC(O)C1 HR119245 [1,0,0,1,0,0|2,0,0]=4 900 B6R1.11 CC(=O)C1CC1 HR134464 [1,0,0,1,0,0|1,0,0]=3 901 B6R1.11 CC(O)C1CC1 HR101733 [1,0,0,1,0,0|1,0,1]=4 902 B6R1.11 N=C(N)C1CC1 HR137003 [1,0,0,1,0,0|2,0,0]=4 903 B6R1.11 NC(=O)C1CC1 HR21401 [1,0,0,1,0,0|1,0,0]=3 904 B6R1.11 O=C(Cl)C1CC1 FISA07805 [1,0,0,1,0,0|1,0,0]=3 905 B6R1.11 O=C(O)C1CC1 HR133116 [1,0,0,1,0,0|0,0,0]=2 906 B6R1.11 O=S([O-])C1CC1 HR105027 [1,0,0,1,0,0|1,0,1]=4 907 B6R1.11 OB(O)C1CC1 HR4014 [1,0,0,1,0,0|1,0,1]=4 908 B6R1.6 BrCC1CCC1 HR23272 [1,0,0,1,0,0|1,0,1]=4 909 B6R1.6 ICC1CCC1 HR122084 [1,0,0,1,0,0|1,0,1]=4 910 B6R1.6 ICC1COC1 HR146347 [1,0,0,1,0,0|1,0,1]=4 911 B6R1.6 N#CC1CCC1 HR112436 [1,0,0,1,0,0|1,0,1]=4 912 B6R1.6 NCC1CCC1 HR100695 [1,0,0,1,0,0|1,0,1]=4 913 B6R1.6 NCC1CCC1 HR102822 [1,0,0,1,0,0|1,0,1]=4 914 B6R1.6 NCC1COC1 HR111829 [1,0,0,1,0,0|1,0,1]=4 915 B6R1.6 NNC1CCC1 HR103247 [1,0,0,1,0,0|2,0,0]=4 916 B6R1.6 NNC1CCC1 HR146851 [1,0,0,1,0,0|2,0,0]=4 917 B6R1.6 O=CC1CCC1 HR128795 [1,0,0,1,0,0|0,0,0]=2 918 B6R1.6 OCC1CCC1 HR133510 [1,0,0,1,0,0|0,0,1]=3 919 B6R1.6 OCC1CCN1 HR145899 [1,0,0,1,0,0|1,0,1]=4 920 B6R1.6 OCC1CNC1 HR118895 [1,0,0,1,0,0|1,0,1]=4 921 B6R1.6 OCC1COC1 HR110451 [1,0,0,1,0,0|1,0,1]=4 922 B6R1.7 CC1(CCl)CO1 HR129230 [1,0,0,1,0,0|1,0,1]=4 923 B6R1.7 CC1(CO)CO1 HR110410 [1,0,0,1,0,0|1,0,1]=4 924 B6R1.7 CC1(CO)CO1 HR110726 [1,0,0,1,0,0|1,0,1]=4 925 B6R1.7 NC1(CO)CC1 HR107948 [1,0,0,1,0,0|1,0,1]=4 926 B6R1.7 NC1(CO)CC1 HR111338 [1,0,0,1,0,0|1,0,1]=4 927 B8R1.1 C=CC1COC(=O)O1 HR135385 [0,0,0,1,0,1|0,0,2]=4 928 B8R1.1 CCC1CCC(=O)O1 HR137195 [0,0,0,1,0,1|1,0,0]=3 929 B8R1.1 CCN1CCC(=O)C1 HR113880 [0,0,0,1,0,1|2,0,0]=4 930 B8R1.1 O=C1CCC(CBr)N1 HR147112 [0,0,0,1,0,1|2,0,0]=4 931 B8R1.1 O=C1CCC(CO)N1 HR107754 [0,0,0,1,0,1|2,0,0]=4 932 B8R1.1 O=C1CCC(CO)N1 HR126441 [0,0,0,1,0,1|2,0,0]=4 933 B8R1.1 O=C1CCC(CO)N1 HR130096 [0,0,0,1,0,1|2,0,0]=4 934 B8R1.1 O=C1CCC(CO)O1 HR113766 [0,0,0,1,0,1|2,0,0]=4 935 B8R1.1 O=C1CCC(CO)O1 HR145842 [0,0,0,1,0,1|2,0,0]=4 936 B8R1.1 O=C1CCC(CO)O1 HR145872 [0,0,0,1,0,1|2,0,0]=4 937 B8R1.1 O=C1NC(CI)CO1 HR146345 [0,0,0,1,0,1|1,0,0]=3 938 B8R1.1 O=C1NCC(CCl)O1 HR101243 [0,0,0,1,0,1|2,0,0]=4 939 B8R1.1 O=C1NCC(CCl)O1 HR105324 [0,0,0,1,0,1|2,0,0]=4 940 B8R1.1 O=C1OCC(CO)O1 HR107356 [0,0,0,1,0,1|1,0,0]=3 941 B8R1.4 CC1=CC(=O)CCC1 HR142178 [0,0,0,1,0,1|1,0,1]=4 942 B8R1.4 CC1CC(=O)CCN1 HR120677 [0,0,0,1,0,1|2,0,0]=4 943 B8R1.4 CC1CC(=O)CCN1 HR140081 [0,0,0,1,0,1|2,0,0]=4 944 B8R1.4 CC1CCCC(=O)C1 HR143817 [0,0,0,1,0,1|1,0,0]=3 945 B8R1.4 CN1CCCC(=O)C1 HR120165 [0,0,0,1,0,1|2,0,0]=4 946 B8R1.4 CN1CCNC(=O)C1 HR119613 [0,0,0,1,0,1|2,0,0]=4 947 B8R1.4 NC1CCNC(=O)C1 HR107374 [0,0,0,1,0,1|2,0,0]=4 948 B8R1.4 NC1CCNC(=O)C1 HR113606 [0,0,0,1,0,1|2,0,0]=4 949 B8R1.4 O=C1CC(O)CCN1 HR110819 [0,0,0,1,0,1|2,0,0]=4 950 B8R1.18 CC1=C(C)OC(=O)O1 HR138965 [0,0,0,1,0,1|0,0,2]=4 951 B8R1.18 CC1=CC(=O)OC1O HR135109 [0,0,0,1,0,1|1,0,1]=4 952 B8R1.18 CC1NC(=O)OC1=O HR100336 [0,0,0,1,0,1|1,0,1]=4 953 B8R1.18 O=C1OC(Cl)C(Cl)O1 HR113790 [0,0,0,1,0,1|2,0,0]=4 954 B8R1.34 O=C(O)CC1CCC1 HR133624 [0,0,0,1,0,1|0,0,0]=2 955 B8R1.34 O=C(O)CC1COC1 HR145748 [0,0,0,1,0,1|1,0,0]=3 956 B8R1.5 CC1CCCCC1=O HR128184 [0,1,0,1,0,0|1,0,0]=3 957 B8R1.5 CC1CCCCC1O HR10840 [0,1,0,1,0,0|1,0,1]=4 958 B8R1.5 CC1CNCCC1=O HR102395 [0,1,0,1,0,0|1,0,0]=3 959 B8R1.5 CC1CNCCC1=O HR144741 [0,1,0,1,0,0|1,0,0]=3 960 B8R1.5 CC1COCCC1=O HR108661 [0,1,0,1,0,0|1,0,0]=3 961 B8R1.5 CC1NCCNC1=O HR149053 [0,1,0,1,0,0|1,0,0]=3 962 B8R1.5 CC1OCCNC1=O HR148881 [0,1,0,1,0,0|1,0,0]=3 963 B8R1.5 CN1CCNCC1=O HR121878 [0,1,0,1,0,0|2,0,0]=4 964 B8R1.5 NC1CCCNC1=O HR103141 [0,1,0,1,0,0|2,0,0]=4 965 B8R1.5 NC1CCCNC1=O HR109690 [0,1,0,1,0,0|2,0,0]=4 966 B8R1.5 NC1CCCNC1=O HR143772 [0,1,0,1,0,0|2,0,0]=4 967 B8R1.5 O=C1CCCCC1Br HR121776 [0,1,0,1,0,0|2,0,0]=4 968 B8R1.5 O=C1CCCCC1Cl HR133138 [0,1,0,1,0,0|2,0,0]=4 969 B8R1.5 O=C1CCCCC1F HR150360 [0,1,0,1,0,0|2,0,0]=4 970 B8R1.5 O=C1CCNCC1Br HR118186 [0,1,0,1,0,0|2,0,0]=4 971 B8R1.5 O=C1CCNCC1F HR115169 [0,1,0,1,0,0|2,0,0]=4 972 B8R1.5 O=C1CCNCC1F HR149775 [0,1,0,1,0,0|2,0,0]=4 973 B8R1.5 O=C1CCOCC1F HR150373 [0,1,0,1,0,0|2,0,0]=4 974 B8R1.5 O=C1NCCCC1F HR149509 [0,1,0,1,0,0|2,0,0]=4 975 B8R1.5 O=C1NCCCC1O HR147038 [0,1,0,1,0,0|2,0,0]=4 976 B8R1.7 CC(=O)C1CCCC1 HR120520 [0,1,0,1,0,0|1,0,0]=3 977 B8R1.7 NC(=O)C1CCCN1 HR112229 [0,1,0,1,0,0|1,0,0]=3 978 B8R1.7 NC(=O)C1CCCN1 HR120776 [0,1,0,1,0,0|1,0,0]=3 979 B8R1.7 NC(=O)C1CCCN1 HR125014 [0,1,0,1,0,0|1,0,0]=3 980 B8R1.7 NC(=O)C1CCCN1 HR125279 [0,1,0,1,0,0|1,0,0]=3 981 B8R1.7 NC(=O)C1CCCN1 HR133421 [0,1,0,1,0,0|1,0,0]=3 982 B8R1.7 NC(=O)C1CCCN1 HR145038 [0,1,0,1,0,0|1,0,0]=3 983 B8R1.7 NC(=O)C1CCNC1 HR105323 [0,1,0,1,0,0|1,0,0]=3 984 B8R1.7 O=C(Cl)C1CCCC1 HR129546 [0,1,0,1,0,0|1,0,0]=3 985 B8R1.7 O=C(Cl)N1CCCC1 HR142080 [0,1,0,1,0,0|2,0,0]=4 986 B8R1.7 O=C(O)C1C=CCN1 HR105555 [0,1,0,1,0,0|0,0,2]=4 987 B8R1.7 O=C(O)C1C=CCN1 HR117236 [0,1,0,1,0,0|0,0,2]=4 988 B8R1.7 O=C(O)C1CC=CC1 HR137833 [0,1,0,1,0,0|0,0,1]=3 989 B8R1.7 O=C(O)C1CCCC1 HR124454 [0,1,0,1,0,0|0,0,0]=2 990 B8R1.7 O=C(O)C1CCCN1 HR122958 [0,1,0,1,0,0|0,0,0]=2 991 B8R1.7 O=C(O)C1CCCN1 HR136921 [0,1,0,1,0,0|0,0,0]=2 992 B8R1.7 O=C(O)C1CCCN1 HR142963 [0,1,0,1,0,0|0,0,0]=2 993 B8R1.7 O=C(O)C1CCCN1 SASA03107 [0,1,0,1,0,0|0,0,0]=2 994 B8R1.7 O=C(O)C1CCCO1 HR129714 [0,1,0,1,0,0|0,0,0]=2 995 B8R1.7 O=C(O)C1CCCO1 HR135878 [0,1,0,1,0,0|0,0,0]=2 996 B8R1.7 O=C(O)C1CCCO1 HR136153 [0,1,0,1,0,0|0,0,0]=2 997 B8R1.7 O=C(O)C1CCNC1 HR110045 [0,1,0,1,0,0|0,0,0]=2 998 B8R1.7 O=C(O)C1CCNC1 HR124075 [0,1,0,1,0,0|0,0,0]=2 999 B8R1.7 O=C(O)C1CCNC1 HR139411 [0,1,0,1,0,0|0,0,0]=2 1000 B8R1.7 O=C(O)C1CCNC1 HR16223 [0,1,0,1,0,0|0,0,0]=2 1001 B8R1.7 O=C(O)C1CCOC1 HR109306 [0,1,0,1,0,0|0,0,0]=2 1002 B8R1.7 O=C(O)C1CCOC1 HR110235 [0,1,0,1,0,0|0,0,0]=2 1003 B8R1.7 O=C(O)C1CCOC1 HR111915 [0,1,0,1,0,0|0,0,0]=2 1004 B8R1.7 O=C(O)C1CSCN1 HR136394 [0,1,0,1,0,0|1,0,0]=3 1005 B8R1.7 O=C(O)C1CSCN1 HR137574 [0,1,0,1,0,0|1,0,0]=3 1006 B8R1.7 O=C(O)C1NCCS1 HR146541 [0,1,0,1,0,0|1,0,0]=3 1007 B8R1.7 OB(O)C1CCCC1 HR125876 [0,1,0,1,0,0|1,0,1]=4 1008 B8R1.7 OB(O)C1CCOC1 HR114876 [0,1,0,1,0,0|1,0,1]=4 1009 B8R1.19 CC1(C)CCCC1=O HR113458 [0,1,0,1,0,0|1,0,0]=3 1010 B8R1.19 CC1CCOS1(=O)=O HR121223 [0,1,0,1,0,0|1,0,0]=3 1011 B8R1.23 C=C1CC(C(=O)O)C1 HR113918 [0,1,0,1,0,0|0,0,1]=3 1012 B8R1.23 CC(=O)N1CC(O)C1 HR102223 [0,1,0,1,0,0|2,0,0]=4 1013 B8R1.23 CC1CC(C(=O)O)C1 HR111453 [0,1,0,1,0,0|0,0,0]=2 1014 B8R1.23 CN1CC(C(=O)O)C1 HR148501 [0,1,0,1,0,0|0,0,0]=2 1015 B8R1.23 NC1CC(C(=O)O)C1 HR109482 [0,1,0,1,0,0|0,0,0]=2 1016 B8R1.23 NC1CC(C(=O)O)C1 HR146903 [0,1,0,1,0,0|0,0,0]=2 1017 B8R1.23 O=C(O)C1CC(F)C1 HR107590 [0,1,0,1,0,0|0,0,0]=2 1018 B8R1.23 O=C(O)C1CC(O)C1 HR139037 [0,1,0,1,0,0|0,0,0]=2 1019 B8R1.23 O=C(O)C1CC(O)C1 HR148529 [0,1,0,1,0,0|0,0,0]=2 1020 B8R1.23 O=C1CC(C(=O)O)C1 HR14220 [0,1,0,1,0,0|0,0,1]=3 1021 B8R1.54 NC(C(=O)O)C1CC1 HR125656 [0,1,0,1,0,0|1,0,0]=3 1022 B8R1.54 NC(C(=O)O)C1CC1 HR126714 [0,1,0,1,0,0|1,0,0]=3 1023 B8R1.78 CC1(C(=O)O)CCC1 HR114206 [0,1,0,1,0,0|0,0,0]=2 1024 B8R1.78 CC1(C(=O)O)COC1 HR120334 [0,1,0,1,0,0|0,0,0]=2 1025 B8R1.78 NC1(C(=O)O)CCC1 HR117609 [0,1,0,1,0,0|0,0,0]=2 1026 B8R1.78 NC1(C(=O)O)CCC1 HR127410 [0,1,0,1,0,0|0,0,0]=2 1027 B8R1.78 NC1(C(=O)O)CNC1 HR115538 [0,1,0,1,0,0|1,0,0]=3 1028 B8R1.78 NC1(C(=O)O)COC1 HR113214 [0,1,0,1,0,0|1,0,0]=3 1029 B8R1.78 NC1(C(=O)O)CSC1 HR112269 [0,1,0,1,0,0|1,0,0]=3 1030 B8R1.11 CCN1CCCC1=O HR134739 [0,1,0,1,0,0|2,0,0]=4 1031 B8R1.11 N#CC1CCCC1=O HR126764 [0,1,0,1,0,0|1,0,1]=4 1032 B8R1.38 COC(=O)C1CCC1 HR141345 [0,1,0,1,0,0|0,0,0]=2 1033 B8R1.38 COC(=O)C1CCN1 HR105944 [0,1,0,1,0,0|1,0,0]=3 1034 B8R1.38 COC(=O)C1CNC1 HR118307 [0,1,0,1,0,0|1,0,0]=3 1035 B8R1.38 COC(=O)C1CNC1 HR138569 [0,1,0,1,0,0|1,0,0]=3 1036 B8R1.39 COC(=O)C1(Br)CC1 HR105650 [0,1,0,1,0,0|1,0,0]=3 1037 B8R1.39 COC(=O)C1(C)CC1 HR111831 [0,1,0,1,0,0|0,0,0]=2 1038 B8R1.39 COC(=O)C1(N)CC1 HR103356 [0,1,0,1,0,0|1,0,0]=3 1039 B8R1.39 COC(=O)C1(N)CC1 HR108333 [0,1,0,1,0,0|1,0,0]=3 1040 B8R1.50 CC1=C(O)C(=O)CC1 HR129501 [0,1,0,1,0,0|0,0,1]=3 1041 B8R1.50 CC1=C(O)C(=O)CO1 HR125202 [0,1,0,1,0,0|1,0,1]=4 1042 B8R1.50 CC1C(=O)CCC1=O HR137820 [0,1,0,1,0,0|1,0,1]=4 1043 B8R1.50 CC1CCC(=O)C1=O HR129446 [0,1,0,1,0,0|0,0,1]=3 1044 B8R1.50 CC1CCC(=O)N1C HR142184 [0,1,0,1,0,0|2,0,0]=4 1045 B8R1.50 CN1CCN(C)C1=O HR7604 [0,1,0,1,0,0|2,0,0]=4 1046 B8R1.50 O=C1OCC(O)C1O HR120212 [0,1,0,1,0,0|1,0,0]=3 1047 B8R1.63 N#CC1(C(=O)O)CC1 HR122831 [0,1,0,1,0,0|0,0,1]=3 1048 B8R1.63 NCC1(C(N)=O)CC1 HR33267 [0,1,0,1,0,0|1,0,0]=3 1049 B8R1.21 CC1OC1P(=O)(O)O HR131849 [0,1,0,1,0,0|2,0,0]=4 1050 B8R1.21 CC1OC1P(=O)(O)O HR137952 [0,1,0,1,0,0|2,0,0]=4 1051 B8R1.21 CC1OC1P(=O)([O-])O HR131582 [0,1,0,1,0,0|2,0,0]=4 1052 B8R1.70 CC1(S(N)(=O)=O)CC1 HR108535 [0,1,0,1,0,0|1,0,1]=4 1053 B8R1.77 CC1(C)CC1C(=O)O HR125256 [0,1,0,1,0,0|0,0,0]=2 1054 B8R1.77 CC1(C)CC1C(=O)O HR138282 [0,1,0,1,0,0|0,0,0]=2 1055 B8R1.77 CC1(C)CC1C(N)=O HR124986 [0,1,0,1,0,0|1,0,0]=3 1056 B8R1.77 O=C(O)C1CC1(F)F HR110979 [0,1,0,1,0,0|1,0,0]=3 1057 B8R0.9 CCC(C)COC(=O)Cl HR143745 [0,0,0,0,0,2|1,0,0]=3 1058 B8R0.9 CCC(C)COC(C)=O HR104042 [0,0,0,0,0,2|1,0,0]=3 1059 B8R0.9 CCC(C)COC(C)=O HR112686 [0,0,0,0,0,2|1,0,0]=3 1060 B8R0.9 COC(C)COC(C)=O HR143173 [0,0,0,0,0,2|2,0,0]=4