0 B6R0.3 C#CC(C(=O)O)O TS31488 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.3 C(=O)(C(=O)NN)N TS31631 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.3 C(C(=C(Cl)Cl)Cl)Cl TS47810 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.3 C(C(=O)C(=O)O)Br TS43180 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.3 C(C(=O)C(=O)O)Cl TS04936 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.3 C(C(=O)C(=O)[O-])F TS05303 [0,0,0,0,0,0|1,0,1]=2 6 B6R0.3 C(C(=O)C(=O)[O-])O TS05302 [0,0,0,0,0,0|0,0,1]=1 7 B6R0.3 C(C(=O)C(=O)[O-])S TS06647 [0,0,0,0,0,0|0,1,1]=2 8 B6R0.3 C(C(=O)C(Br)Br)Br TS35743 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.3 C(C(=O)C(Cl)Cl)Cl TS11459 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.3 C(C(C(=O)Cl)Br)Br TS62878 [0,0,0,0,0,0|3,0,1]=4 11 B6R0.3 C(C(C(=O)Cl)Cl)Cl TS11458 [0,0,0,0,0,0|3,0,1]=4 12 B6R0.3 C(C(C(=O)N)Br)Br TS24999 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.3 C(C(C(=O)N)Cl)Cl TS06630 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.3 C(C(C(=O)O)Br)Br TS47141 [0,0,0,0,0,0|2,0,1]=3 15 B6R0.3 C(C(C(=O)O)Cl)Cl TS06814 [0,0,0,0,0,0|2,0,1]=3 16 B6R0.3 C(C(C(=O)O)N)Cl TS04985 [0,0,0,0,0,0|2,0,1]=3 17 B6R0.3 C(C(C(=O)O)N)F TS31750 [0,0,0,0,0,0|2,0,1]=3 18 B6R0.3 C(C(C(=O)O)N)N TS15412 [0,0,0,0,0,0|2,0,1]=3 19 B6R0.3 C(C(C(=O)O)N)N TS55876 [0,0,0,0,0,0|2,0,1]=3 20 B6R0.3 C(C(C(=O)O)N)O TS04070 [0,0,0,0,0,0|1,0,1]=2 21 B6R0.3 C(C(C(=O)O)N)O TS93662 [0,0,0,0,0,0|1,0,1]=2 22 B6R0.3 C(C(C(=O)O)O)Cl TS36024 [0,0,0,0,0,0|1,0,2]=3 23 B6R0.3 C(C(C(=O)O)O)N TS55880 [0,0,0,0,0,0|1,0,2]=3 24 B6R0.3 C(C(C(=O)O)O)O TS31726 [0,0,0,0,0,0|0,0,2]=2 25 B6R0.3 C([C@@H](C(=O)N)N)O TS37447 [0,0,0,0,0,0|2,0,1]=3 26 B6R0.3 C([C@@H](C(=O)O)Br)O TS12635 [0,0,0,0,0,0|1,0,1]=2 27 B6R0.3 C([C@@H](C(=O)O)N)Cl TS04984 [0,0,0,0,0,0|2,0,1]=3 28 B6R0.3 C([C@@H](C(=O)O)N)Cl TS42100 [0,0,0,0,0,0|2,0,1]=3 29 B6R0.3 C([C@@H](C(=O)O)N)N TS01513 [0,0,0,0,0,0|2,0,1]=3 30 B6R0.3 C([C@@H](C(=O)O)N)O TS04071 [0,0,0,0,0,0|1,0,1]=2 31 B6R0.3 C([C@@H](C(=O)O)N)S TS85225 [0,0,0,0,0,0|1,1,1]=3 32 B6R0.3 C([C@@H](C(=O)O)O)Cl TS05066 [0,0,0,0,0,0|1,0,2]=3 33 B6R0.3 C([C@@H](C(=O)O)O)N TS04069 [0,0,0,0,0,0|1,0,2]=3 34 B6R0.3 C([C@H](C(=O)O)N)Cl TS42101 [0,0,0,0,0,0|2,0,1]=3 35 B6R0.3 C([C@H](C(=O)O)N)N TS01408 [0,0,0,0,0,0|2,0,1]=3 36 B6R0.3 C([C@H](C(=O)O)N)N TS04022 [0,0,0,0,0,0|2,0,1]=3 37 B6R0.3 C([C@H](C(=O)O)N)O TS07918 [0,0,0,0,0,0|1,0,1]=2 38 B6R0.3 C([C@H](C(=O)O)N)S TS32459 [0,0,0,0,0,0|1,1,1]=3 39 B6R0.3 C([C@H](C(=O)O)O)N TS04068 [0,0,0,0,0,0|1,0,2]=3 40 B6R0.3 C=C(CBr)C(=O)O TS42841 [0,0,0,0,0,0|2,0,0]=2 41 B6R0.3 C=CC(C(=O)O)N TS07917 [0,0,0,0,0,0|2,0,2]=4 42 B6R0.3 C=C[C@@H](C(=O)O)N TS31547 [0,0,0,0,0,0|2,0,2]=4 43 B6R0.3 C=C[C@H](C(=O)O)N TS31536 [0,0,0,0,0,0|2,0,2]=4 44 B6R0.3 CC(=C)C(=O)NC TS03820 [0,0,0,0,0,0|4,0,0]=4 45 B6R0.3 CC(=C)C(=O)OC TS31500 [0,0,0,0,0,0|4,0,0]=4 46 B6R0.3 CC(=NO)C(=O)C TS31543 [0,0,0,0,0,0|3,0,0]=3 47 B6R0.3 CC(=O)C(=O)OC TS31579 [0,0,0,0,0,0|3,0,0]=3 48 B6R0.3 CC(C(=O)NN)O TS04020 [0,0,0,0,0,0|3,0,1]=4 49 B6R0.3 CC(C(=O)O)NC TS31640 [0,0,0,0,0,0|3,0,1]=4 50 B6R0.3 CC(C(=O)OC)O TS31661 [0,0,0,0,0,0|3,0,1]=4 51 B6R0.3 CC(C(CO)O)O TS04083 [0,0,0,0,0,0|1,0,3]=4 52 B6R0.3 CC(C)C(=O)CBr TS00029 [0,0,0,0,0,0|3,0,1]=4 53 B6R0.3 CC(C)C(=O)NO TS03991 [0,0,0,0,0,0|3,0,1]=4 54 B6R0.3 CC(C=C)C(=O)O TS03843 [0,0,0,0,0,0|2,0,2]=4 55 B6R0.3 CC(CN)C(=O)O TS04859 [0,0,0,0,0,0|2,0,1]=3 56 B6R0.3 CC(CN)C(=O)O TS31641 [0,0,0,0,0,0|2,0,1]=3 57 B6R0.3 CC(CO)C(=O)C TS03953 [0,0,0,0,0,0|2,0,1]=3 58 B6R0.3 CC(CO)[N+](=O)[O-] TS04065 [0,0,0,0,0,0|2,0,2]=4 59 B6R0.3 CC(CS)C(=O)O TS04823 [0,0,0,0,0,0|1,1,1]=3 60 B6R0.3 CC=C(C)C(=O)C TS31447 [0,0,0,0,0,0|3,0,1]=4 61 B6R0.3 CC=C(C)C(=O)Cl TS04767 [0,0,0,0,0,0|3,0,1]=4 62 B6R0.3 CC=C(C)C(=O)O TS03838 [0,0,0,0,0,0|2,0,1]=3 63 B6R0.3 CC=C(C)C(=O)O TS03840 [0,0,0,0,0,0|2,0,1]=3 64 B6R0.3 CCC(=C(F)F)F TS04180 [0,0,0,0,0,0|4,0,0]=4 65 B6R0.3 CCC(=O)C(=O)C TS03844 [0,0,0,0,0,0|2,0,0]=2 66 B6R0.3 CCC(=O)C(=O)O TS31578 [0,0,0,0,0,0|1,0,0]=1 67 B6R0.3 CCC(=O)C(=O)[O-] TS05001 [0,0,0,0,0,0|1,0,1]=2 68 B6R0.3 CCC(=O)C(C)C TS31520 [0,0,0,0,0,0|3,0,1]=4 69 B6R0.3 CCC(=O)N(C)C TS31553 [0,0,0,0,0,0|4,0,0]=4 70 B6R0.3 CCC(C(=O)Br)Br TS52915 [0,0,0,0,0,0|3,0,1]=4 71 B6R0.3 CCC(C(=O)C)S TS32355 [0,0,0,0,0,0|2,1,1]=4 72 B6R0.3 CCC(C(=O)Cl)Br TS48787 [0,0,0,0,0,0|3,0,1]=4 73 B6R0.3 CCC(C(=O)Cl)Cl TS37465 [0,0,0,0,0,0|3,0,1]=4 74 B6R0.3 CCC(C(=O)N)Cl TS04875 [0,0,0,0,0,0|3,0,1]=4 75 B6R0.3 CCC(C(=O)N)N TS93870 [0,0,0,0,0,0|3,0,1]=4 76 B6R0.3 CCC(C(=O)N)N TS94086 [0,0,0,0,0,0|3,0,1]=4 77 B6R0.3 CCC(C(=O)O)Br TS12329 [0,0,0,0,0,0|2,0,1]=3 78 B6R0.3 CCC(C(=O)O)Cl TS04940 [0,0,0,0,0,0|2,0,1]=3 79 B6R0.3 CCC(C(=O)O)N TS45781 [0,0,0,0,0,0|2,0,1]=3 80 B6R0.3 CCC(C(=O)O)N TS47470 [0,0,0,0,0,0|2,0,1]=3 81 B6R0.3 CCC(C(=O)O)O TS31670 [0,0,0,0,0,0|1,0,2]=3 82 B6R0.3 CCC(C(=O)[O-])O TS05131 [0,0,0,0,0,0|1,0,3]=4 83 B6R0.3 CCC(C)C(=O)C TS31518 [0,0,0,0,0,0|3,0,1]=4 84 B6R0.3 CCC(C)C(=O)Cl TS04836 [0,0,0,0,0,0|3,0,1]=4 85 B6R0.3 CCC(C)C(=O)O TS03945 [0,0,0,0,0,0|2,0,1]=3 86 B6R0.3 CCN(C)C(=O)Cl TS56394 [0,0,0,0,0,0|4,0,0]=4 87 B6R0.3 CC[C@@H](C(=O)O)Br TS12334 [0,0,0,0,0,0|2,0,1]=3 88 B6R0.3 CC[C@@H](C(=O)O)N TS46633 [0,0,0,0,0,0|2,0,1]=3 89 B6R0.3 CC[C@@H](C(=O)O)O TS08124 [0,0,0,0,0,0|1,0,2]=3 90 B6R0.3 CC[C@H](C(=O)N)N TS93011 [0,0,0,0,0,0|3,0,1]=4 91 B6R0.3 CC[C@H](C(=O)O)Br TS12332 [0,0,0,0,0,0|2,0,1]=3 92 B6R0.3 CC[C@H](C(=O)O)N TS64880 [0,0,0,0,0,0|2,0,1]=3 93 B6R0.3 CN(C)C(=O)CCl TS55283 [0,0,0,0,0,0|4,0,0]=4 94 B6R0.3 CN(C)C(=O)CN TS00812 [0,0,0,0,0,0|4,0,0]=4 95 B6R0.3 CN(C)C(=O)CN TS40036 [0,0,0,0,0,0|4,0,0]=4 96 B6R0.3 COC(=O)C(=C)F TS31658 [0,0,0,0,0,0|4,0,0]=4 97 B6R0.3 COC(=O)C(=O)Cl TS34587 [0,0,0,0,0,0|3,0,0]=3 98 B6R0.3 COC(=O)C(=O)N TS31629 [0,0,0,0,0,0|3,0,0]=3 99 B6R0.3 C[C@@H](C(=O)O)NC TS31642 [0,0,0,0,0,0|3,0,1]=4 100 B6R0.3 C[C@@H](C(=O)O)NC TS37312 [0,0,0,0,0,0|3,0,1]=4 101 B6R0.3 C[C@@H](C(=O)O)OC TS31663 [0,0,0,0,0,0|3,0,1]=4 102 B6R0.3 C[C@@H](C(=O)OC)O TS39673 [0,0,0,0,0,0|3,0,1]=4 103 B6R0.3 C[C@@H](CO)C(=O)O TS04019 [0,0,0,0,0,0|1,0,1]=2 104 B6R0.3 C[C@@H]([C@H](CO)N)O TS33038 [0,0,0,0,0,0|2,0,2]=4 105 B6R0.3 C[C@H](C(=O)OC)O TS04018 [0,0,0,0,0,0|3,0,1]=4 106 B6R0.3 C[C@H](CCl)C(=O)Cl TS06547 [0,0,0,0,0,0|3,0,1]=4 107 B6R0.3 C[C@H](CO)C(=O)O TS31672 [0,0,0,0,0,0|1,0,1]=2 108 B6R0.3 C[C@H]([C@@H](CO)N)O TS07680 [0,0,0,0,0,0|2,0,2]=4 109 B5R0.1 C#CCC(=O)O TS03477 [1,0,0,0,0,0|1,0,2]=4 110 B5R0.1 C(=CCl)C(=O)O TS31733 [1,0,0,0,0,0|1,0,1]=3 111 B5R0.1 C(=CCl)C(=O)O TS59459 [1,0,0,0,0,0|1,0,1]=3 112 B5R0.1 C(=CI)C(=O)O TS53940 [1,0,0,0,0,0|1,0,1]=3 113 B5R0.1 C(C#N)C(=O)O TS71730 [1,0,0,0,0,0|1,0,2]=4 114 B5R0.1 C(C=C(Cl)Cl)Cl TS07133 [1,0,0,0,0,0|3,0,0]=4 115 B5R0.1 C(C=C(F)F)Br TS10807 [1,0,0,0,0,0|3,0,0]=4 116 B5R0.1 C(CBr)C(=O)N TS10109 [1,0,0,0,0,0|2,0,1]=4 117 B5R0.1 C(CBr)C(=O)O TS09493 [1,0,0,0,0,0|1,0,1]=3 118 B5R0.1 C(CCl)C(=O)Cl TS00146 [1,0,0,0,0,0|2,0,1]=4 119 B5R0.1 C(CCl)C(=O)N TS04118 [1,0,0,0,0,0|2,0,1]=4 120 B5R0.1 C(CCl)C(=O)O TS04159 [1,0,0,0,0,0|1,0,1]=3 121 B5R0.1 C(CI)C(=O)O TS18918 [1,0,0,0,0,0|1,0,1]=3 122 B5R0.1 C(CN)C(=O)N TS36032 [1,0,0,0,0,0|2,0,1]=4 123 B5R0.1 C(CN)C(=O)O TS02667 [1,0,0,0,0,0|1,0,1]=3 124 B5R0.1 C(CO)C(=O)O TS16373 [1,0,0,0,0,0|0,0,1]=2 125 B5R0.1 C(CO)[N+](=O)[O-] TS01787 [1,0,0,0,0,0|1,0,2]=4 126 B5R0.1 C(CP(=O)O)N TS94065 [1,0,0,0,0,0|2,0,1]=4 127 B5R0.1 C(CS(=O)O)N TS31804 [1,0,0,0,0,0|2,0,1]=4 128 B5R0.1 C(CS)C(=O)O TS04091 [1,0,0,0,0,0|0,1,1]=3 129 B5R0.1 C(OC(=O)Cl)Cl TS36381 [1,0,0,0,0,0|3,0,0]=4 130 B5R0.1 C(SC(=O)N)Cl TS36084 [1,0,0,0,0,0|3,0,0]=4 131 B5R0.1 C=C(CCO)Br TS40970 [1,0,0,0,0,0|2,0,1]=4 132 B5R0.1 C=CCC(=O)O TS03525 [1,0,0,0,0,0|1,0,2]=4 133 B5R0.1 CC#CC(=O)O TS55183 [1,0,0,0,0,0|1,0,2]=4 134 B5R0.1 CC(=C)CCO TS71766 [1,0,0,0,0,0|2,0,1]=4 135 B5R0.1 CC(=CCBr)C TS00408 [1,0,0,0,0,0|3,0,0]=4 136 B5R0.1 CC(=CCCl)C TS00047 [1,0,0,0,0,0|3,0,0]=4 137 B5R0.1 CC(=CCN)C TS04881 [1,0,0,0,0,0|3,0,0]=4 138 B5R0.1 CC(=CCN)C TS63606 [1,0,0,0,0,0|3,0,0]=4 139 B5R0.1 CC(=CCN)C TS70656 [1,0,0,0,0,0|3,0,0]=4 140 B5R0.1 CC(=CCO)C TS71763 [1,0,0,0,0,0|2,0,0]=3 141 B5R0.1 CC(=CCO)Cl TS31734 [1,0,0,0,0,0|2,0,0]=3 142 B5R0.1 CC(=CCS)C TS03985 [1,0,0,0,0,0|2,1,0]=4 143 B5R0.1 CC(=O)C=NO TS03554 [1,0,0,0,0,0|2,0,0]=3 144 B5R0.1 CC(=O)CCO TS39752 [1,0,0,0,0,0|1,0,1]=3 145 B5R0.1 CC(=O)CCS TS31678 [1,0,0,0,0,0|1,1,1]=4 146 B5R0.1 CC(=O)NCO TS08902 [1,0,0,0,0,0|2,0,0]=3 147 B5R0.1 CC(=O)OCBr TS16534 [1,0,0,0,0,0|3,0,0]=4 148 B5R0.1 CC(=O)OCCl TS55809 [1,0,0,0,0,0|3,0,0]=4 149 B5R0.1 CC(CCO)O TS71832 [1,0,0,0,0,0|1,0,2]=4 150 B5R0.1 CC=CC(=O)C TS03499 [1,0,0,0,0,0|2,0,1]=4 151 B5R0.1 CC=CC(=O)Cl TS04051 [1,0,0,0,0,0|2,0,1]=4 152 B5R0.1 CC=CC(=O)N TS03508 [1,0,0,0,0,0|2,0,1]=4 153 B5R0.1 CC=CC(=O)O TS03526 [1,0,0,0,0,0|1,0,1]=3 154 B5R0.1 CC=CC(=O)[O-] TS05036 [1,0,0,0,0,0|1,0,2]=4 155 B5R0.1 CCC=C(C)C TS71718 [1,0,0,0,0,0|3,0,0]=4 156 B5R0.1 CCC=C(F)F TS03652 [1,0,0,0,0,0|3,0,0]=4 157 B5R0.1 CCCC(=O)Br TS40964 [1,0,0,0,0,0|2,0,1]=4 158 B5R0.1 CCCC(=O)C TS71754 [1,0,0,0,0,0|2,0,1]=4 159 B5R0.1 CCCC(=O)Cl TS16539 [1,0,0,0,0,0|2,0,1]=4 160 B5R0.1 CCCC(=O)N TS03561 [1,0,0,0,0,0|2,0,1]=4 161 B5R0.1 CCCC(=O)O TS03572 [1,0,0,0,0,0|1,0,1]=3 162 B5R0.1 CCCC(=O)O TS63934 [1,0,0,0,0,0|1,0,1]=3 163 B5R0.1 CCCC(=O)[O-] TS04184 [1,0,0,0,0,0|1,0,2]=4 164 B5R0.1 CCCC(=O)[O-] TS04232 [1,0,0,0,0,0|1,0,2]=4 165 B5R0.1 CCCC(=O)[O-] TS44539 [1,0,0,0,0,0|1,0,2]=4 166 B5R0.1 CCCC(=S)O TS04825 [1,0,0,0,0,0|1,1,1]=4 167 B5R0.1 CCNC(=O)C TS03563 [1,0,0,0,0,0|3,0,0]=4 168 B5R0.1 CCNC(=O)N TS03591 [1,0,0,0,0,0|3,0,0]=4 169 B5R0.1 CCOC(=O)C TS03585 [1,0,0,0,0,0|3,0,0]=4 170 B5R0.1 CCOC(=O)C TS03625 [1,0,0,0,0,0|3,0,0]=4 171 B5R0.1 CCOC(=O)C TS71827 [1,0,0,0,0,0|3,0,0]=4 172 B5R0.1 CCOC(=O)Cl TS56143 [1,0,0,0,0,0|3,0,0]=4 173 B5R0.1 CCOC(=O)N TS59479 [1,0,0,0,0,0|3,0,0]=4 174 B5R0.1 CNCC(=O)O TS34582 [1,0,0,0,0,0|2,0,1]=4 175 B5R0.1 CNCC(=O)O TS36080 [1,0,0,0,0,0|2,0,1]=4 176 B5R0.1 COCC(=O)O TS03620 [1,0,0,0,0,0|2,0,1]=4 177 B5R0.1 C[C@@H](CCO)O TS71843 [1,0,0,0,0,0|1,0,2]=4 178 B5R0.1 C[C@H](CCO)O TS71835 [1,0,0,0,0,0|1,0,2]=4 179 B5R0.3 C(=O)(NN)NO TS03641 [1,0,0,0,0,0|3,0,0]=4 180 B5R0.3 C(C(=CBr)Br)O TS21960 [1,0,0,0,0,0|2,0,0]=3 181 B5R0.3 C(C(=CCl)Cl)Cl TS07134 [1,0,0,0,0,0|3,0,0]=4 182 B5R0.3 C(C(=O)CBr)Br TS21961 [1,0,0,0,0,0|2,0,1]=4 183 B5R0.3 C(C(=O)CCl)Cl TS36200 [1,0,0,0,0,0|2,0,1]=4 184 B5R0.3 C(C(=O)CF)F TS03661 [1,0,0,0,0,0|2,0,1]=4 185 B5R0.3 C(C(=O)CI)I TS60842 [1,0,0,0,0,0|2,0,1]=4 186 B5R0.3 C(C(=O)CN)N TS11357 [1,0,0,0,0,0|2,0,1]=4 187 B5R0.3 C(C(=O)CO)O TS46803 [1,0,0,0,0,0|0,0,1]=2 188 B5R0.3 C(C(C=O)O)O TS47844 [1,0,0,0,0,0|0,0,2]=3 189 B5R0.3 C(C(CO)N)O TS65262 [1,0,0,0,0,0|1,0,2]=4 190 B5R0.3 C(C(CO)N)O TS65263 [1,0,0,0,0,0|1,0,2]=4 191 B5R0.3 C(C(CO)N)O TS74211 [1,0,0,0,0,0|1,0,2]=4 192 B5R0.3 C(C(CO)O)O TS03653 [1,0,0,0,0,0|0,0,3]=4 193 B5R0.3 C(C(CO)O)O TS64624 [1,0,0,0,0,0|0,0,3]=4 194 B5R0.3 C(C(CO)O)O TS93602 [1,0,0,0,0,0|0,0,3]=4 195 B5R0.3 C([C@@H](C=O)O)O TS03618 [1,0,0,0,0,0|0,0,2]=3 196 B5R0.3 C([C@@H](C=O)O)O TS08118 [1,0,0,0,0,0|0,0,2]=3 197 B5R0.3 C([C@H](C=O)O)O TS07853 [1,0,0,0,0,0|0,0,2]=3 198 B5R0.3 C=C(CO)CO TS65602 [1,0,0,0,0,0|1,0,1]=3 199 B5R0.3 C=CC(=O)CBr TS00417 [1,0,0,0,0,0|2,0,0]=3 200 B5R0.3 C=CC(CO)O TS03577 [1,0,0,0,0,0|1,0,2]=4 201 B5R0.3 C=C[C@@H](CO)N TS04992 [1,0,0,0,0,0|2,0,1]=4 202 B5R0.3 C=C[C@@H](CO)O TS03582 [1,0,0,0,0,0|1,0,2]=4 203 B5R0.3 C=C[C@H](CO)N TS04990 [1,0,0,0,0,0|2,0,1]=4 204 B5R0.3 C=C[C@H](CO)O TS03583 [1,0,0,0,0,0|1,0,2]=4 205 B5R0.3 CC(=CN)C=O TS07741 [1,0,0,0,0,0|2,0,1]=4 206 B5R0.3 CC(CO)C=C TS71745 [1,0,0,0,0,0|2,0,1]=4 207 B5R0.3 CC(CO)CO TS71833 [1,0,0,0,0,0|1,0,2]=4 208 B5R0.3 CC=C(C)C=O TS03488 [1,0,0,0,0,0|2,0,1]=4 209 B5R0.3 CC=C(C=O)Cl TS04052 [1,0,0,0,0,0|2,0,1]=4 210 B5R0.3 CC=C(CO)Br TS40966 [1,0,0,0,0,0|2,0,0]=3 211 B5R0.3 CCC(=C)C=C TS71686 [1,0,0,0,0,0|3,0,0]=4 212 B5R0.3 CCC(=NO)C TS03558 [1,0,0,0,0,0|3,0,0]=4 213 B5R0.3 CCC(=O)C=C TS03496 [1,0,0,0,0,0|2,0,0]=3 214 B5R0.3 CCC(=O)C=O TS03524 [1,0,0,0,0,0|1,0,0]=2 215 B5R0.3 CCC(=O)CBr TS00020 [1,0,0,0,0,0|2,0,1]=4 216 B5R0.3 CCC(=O)CC TS00240 [1,0,0,0,0,0|2,0,1]=4 217 B5R0.3 CCC(=O)CCl TS31736 [1,0,0,0,0,0|2,0,1]=4 218 B5R0.3 CCC(=O)CO TS05538 [1,0,0,0,0,0|1,0,1]=3 219 B5R0.3 CCC(=O)NC TS03562 [1,0,0,0,0,0|3,0,0]=4 220 B5R0.3 CCC(=O)NN TS03589 [1,0,0,0,0,0|3,0,0]=4 221 B5R0.3 CCC(=O)OC TS03587 [1,0,0,0,0,0|3,0,0]=4 222 B5R0.3 CCC(C)C=O TS03536 [1,0,0,0,0,0|2,0,1]=4 223 B5R0.3 CNC(=O)CCl TS04119 [1,0,0,0,0,0|3,0,0]=4 224 B5R0.3 CNC(=O)CN TS36033 [1,0,0,0,0,0|3,0,0]=4 225 B5R0.3 COC(=O)C=C TS03529 [1,0,0,0,0,0|3,0,0]=4 226 B5R0.3 COC(=O)C=O TS65230 [1,0,0,0,0,0|2,0,0]=3 227 B5R0.3 COC(=O)CBr TS08895 [1,0,0,0,0,0|3,0,0]=4 228 B5R0.3 COC(=O)CCl TS39826 [1,0,0,0,0,0|3,0,0]=4 229 B5R0.3 COC(=O)CF TS65235 [1,0,0,0,0,0|3,0,0]=4 230 B5R0.3 COC(=O)CN TS36079 [1,0,0,0,0,0|3,0,0]=4 231 B5R0.3 COC(=O)CN TS93910 [1,0,0,0,0,0|3,0,0]=4 232 B5R0.3 COC(=O)CO TS03617 [1,0,0,0,0,0|2,0,0]=3 233 B5R0.3 COC(=O)CS TS39888 [1,0,0,0,0,0|2,1,0]=4 234 B5R0.5 B(C(=C)C)(O)O TS94670 [1,0,0,0,0,0|2,0,1]=4 235 B5R0.5 C(=N)(N)S(=O)O TS31766 [1,0,0,0,0,0|3,0,0]=4 236 B5R0.5 C(=O)(C(=O)Cl)Cl TS39922 [1,0,0,0,0,0|2,0,0]=3 237 B5R0.5 C(=O)(C(=O)F)F TS71886 [1,0,0,0,0,0|2,0,0]=3 238 B5R0.5 C(=O)(C(=O)N)N TS03568 [1,0,0,0,0,0|2,0,0]=3 239 B5R0.5 C(=O)(C(=O)O)N TS01624 [1,0,0,0,0,0|1,0,0]=2 240 B5R0.5 C(=O)(C(=O)O)O TS03614 [1,0,0,0,0,0|0,0,0]=1 241 B5R0.5 C(=O)(C(=O)O)O TS07631 [1,0,0,0,0,0|0,0,0]=1 242 B5R0.5 C(=O)(C(=O)O)O TS11826 [1,0,0,0,0,0|0,0,0]=1 243 B5R0.5 C(=O)(C(=O)O)O TS40816 [1,0,0,0,0,0|0,0,0]=1 244 B5R0.5 C(=O)(C(=O)O)O TS63351 [1,0,0,0,0,0|0,0,0]=1 245 B5R0.5 C(=O)(C(=O)[O-])N TS04229 [1,0,0,0,0,0|1,0,1]=3 246 B5R0.5 C(=O)(C(=O)[O-])N TS36215 [1,0,0,0,0,0|1,0,1]=3 247 B5R0.5 C(=O)(C(=O)[O-])O TS05512 [1,0,0,0,0,0|0,0,1]=2 248 B5R0.5 C(=O)(C(=O)[O-])O TS36266 [1,0,0,0,0,0|0,0,1]=2 249 B5R0.5 C(=O)(C(=O)[O-])[O-] TS05006 [1,0,0,0,0,0|0,0,2]=3 250 B5R0.5 C(=O)(C(=O)[O-])[O-] TS05857 [1,0,0,0,0,0|0,0,2]=3 251 B5R0.5 C(=O)(C(=O)[O-])[O-] TS06648 [1,0,0,0,0,0|0,0,2]=3 252 B5R0.5 C(=O)(C(=O)[O-])[O-] TS13762 [1,0,0,0,0,0|0,0,2]=3 253 B5R0.5 C(=O)(C(=O)[O-])[O-] TS14333 [1,0,0,0,0,0|0,0,2]=3 254 B5R0.5 C(=O)(C(=O)[O-])[O-] TS15086 [1,0,0,0,0,0|0,0,2]=3 255 B5R0.5 C(=O)(C(=O)[O-])[O-] TS15286 [1,0,0,0,0,0|0,0,2]=3 256 B5R0.5 C(=O)(C(=O)[O-])[O-] TS17741 [1,0,0,0,0,0|0,0,2]=3 257 B5R0.5 C(=O)(C(=O)[O-])[O-] TS20296 [1,0,0,0,0,0|0,0,2]=3 258 B5R0.5 C(=O)(C(=O)[O-])[O-] TS24300 [1,0,0,0,0,0|0,0,2]=3 259 B5R0.5 C(=O)(C(=O)[O-])[O-] TS31568 [1,0,0,0,0,0|0,0,2]=3 260 B5R0.5 C(=O)(C(=O)[O-])[O-] TS35772 [1,0,0,0,0,0|0,0,2]=3 261 B5R0.5 C(=O)(C(=O)[O-])[O-] TS72048 [1,0,0,0,0,0|0,0,2]=3 262 B5R0.5 C(=O)(C(=O)[O-])[O-] TS72503 [1,0,0,0,0,0|0,0,2]=3 263 B5R0.5 C(=O)(C(=O)[O-])[O-] TS73371 [1,0,0,0,0,0|0,0,2]=3 264 B5R0.5 C(=O)(C(=O)[O-])[O-] TS74979 [1,0,0,0,0,0|0,0,2]=3 265 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75113 [1,0,0,0,0,0|0,0,2]=3 266 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75293 [1,0,0,0,0,0|0,0,2]=3 267 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75342 [1,0,0,0,0,0|0,0,2]=3 268 B5R0.5 C(=O)(C(=O)[O-])[O-] TS78240 [1,0,0,0,0,0|0,0,2]=3 269 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83830 [1,0,0,0,0,0|0,0,2]=3 270 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83860 [1,0,0,0,0,0|0,0,2]=3 271 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83891 [1,0,0,0,0,0|0,0,2]=3 272 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84091 [1,0,0,0,0,0|0,0,2]=3 273 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84176 [1,0,0,0,0,0|0,0,2]=3 274 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84599 [1,0,0,0,0,0|0,0,2]=3 275 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84655 [1,0,0,0,0,0|0,0,2]=3 276 B5R0.5 C(=O)(C(=O)[O-])[O-] TS94729 [1,0,0,0,0,0|0,0,2]=3 277 B5R0.5 C(C(=O)O)(Br)Br TS22308 [1,0,0,0,0,0|2,0,1]=4 278 B5R0.5 C(C(=O)O)(Cl)Br TS45685 [1,0,0,0,0,0|2,0,1]=4 279 B5R0.5 C(C(=O)O)(F)Cl TS31986 [1,0,0,0,0,0|2,0,1]=4 280 B5R0.5 C(C(=O)O)(F)F TS01438 [1,0,0,0,0,0|2,0,1]=4 281 B5R0.5 C=C(C(=O)Cl)F TS04157 [1,0,0,0,0,0|2,0,1]=4 282 B5R0.5 C=C(C(=O)O)Br TS40957 [1,0,0,0,0,0|1,0,1]=3 283 B5R0.5 C=C(C(=O)O)Cl TS31732 [1,0,0,0,0,0|1,0,1]=3 284 B5R0.5 C=C(C(=O)O)F TS03616 [1,0,0,0,0,0|1,0,1]=3 285 B5R0.5 C=C(C(=O)[O-])Cl TS36375 [1,0,0,0,0,0|1,0,2]=4 286 B5R0.5 CC(=C(C)Br)C TS07531 [1,0,0,0,0,0|3,0,0]=4 287 B5R0.5 CC(=C(C)C)C TS71721 [1,0,0,0,0,0|3,0,0]=4 288 B5R0.5 CC(=C(C)[NH3+])C TS04005 [1,0,0,0,0,0|3,0,0]=4 289 B5R0.5 CC(=C(Cl)Cl)Cl TS07132 [1,0,0,0,0,0|3,0,0]=4 290 B5R0.5 CC(=C)C(=C)C TS71685 [1,0,0,0,0,0|3,0,0]=4 291 B5R0.5 CC(=C)C(=O)C TS03485 [1,0,0,0,0,0|2,0,0]=3 292 B5R0.5 CC(=C)C(=O)Cl TS56226 [1,0,0,0,0,0|2,0,0]=3 293 B5R0.5 CC(=C)C(=O)F TS03570 [1,0,0,0,0,0|2,0,0]=3 294 B5R0.5 CC(=C)C(=O)N TS71737 [1,0,0,0,0,0|2,0,0]=3 295 B5R0.5 CC(=C)C(=O)O TS56224 [1,0,0,0,0,0|1,0,0]=2 296 B5R0.5 CC(=C)C(=O)[O-] TS03649 [1,0,0,0,0,0|1,0,1]=3 297 B5R0.5 CC(=C)C(=O)[O-] TS04134 [1,0,0,0,0,0|1,0,1]=3 298 B5R0.5 CC(=C)C(=O)[O-] TS17588 [1,0,0,0,0,0|1,0,1]=3 299 B5R0.5 CC(=C)C(=O)[O-] TS17954 [1,0,0,0,0,0|1,0,1]=3 300 B5R0.5 CC(=C)C(=O)[O-] TS20934 [1,0,0,0,0,0|1,0,1]=3 301 B5R0.5 CC(=C)C(=O)[O-] TS25799 [1,0,0,0,0,0|1,0,1]=3 302 B5R0.5 CC(=C)C(=O)[O-] TS35997 [1,0,0,0,0,0|1,0,1]=3 303 B5R0.5 CC(=C)C(=O)[O-] TS45223 [1,0,0,0,0,0|1,0,1]=3 304 B5R0.5 CC(=C)C(=O)[O-] TS60851 [1,0,0,0,0,0|1,0,1]=3 305 B5R0.5 CC(=C)C(=O)[O-] TS67081 [1,0,0,0,0,0|1,0,1]=3 306 B5R0.5 CC(=C)C(=O)[O-] TS68528 [1,0,0,0,0,0|1,0,1]=3 307 B5R0.5 CC(=C)C(=O)[O-] TS70135 [1,0,0,0,0,0|1,0,1]=3 308 B5R0.5 CC(=C)C(=O)[O-] TS78671 [1,0,0,0,0,0|1,0,1]=3 309 B5R0.5 CC(=C)[N+](=O)[O-] TS03555 [1,0,0,0,0,0|2,0,1]=4 310 B5R0.5 CC(=O)C(=O)C TS03530 [1,0,0,0,0,0|1,0,0]=2 311 B5R0.5 CC(=O)C(=O)O TS71795 [1,0,0,0,0,0|0,0,0]=1 312 B5R0.5 CC(=O)C(=O)[O-] TS04176 [1,0,0,0,0,0|0,0,1]=2 313 B5R0.5 CC(=O)C(=O)[O-] TS36114 [1,0,0,0,0,0|0,0,1]=2 314 B5R0.5 CC(=O)C(=O)[O-] TS44476 [1,0,0,0,0,0|0,0,1]=2 315 B5R0.5 CC(=O)C(=O)[O-] TS71885 [1,0,0,0,0,0|0,0,1]=2 316 B5R0.5 CC(=O)C(Cl)Cl TS36198 [1,0,0,0,0,0|2,0,1]=4 317 B5R0.5 CC(=O)C(F)F TS03662 [1,0,0,0,0,0|2,0,1]=4 318 B5R0.5 CC(=O)C(O)O TS46028 [1,0,0,0,0,0|0,0,2]=3 319 B5R0.5 CC(=O)N(C)C TS03557 [1,0,0,0,0,0|3,0,0]=4 320 B5R0.5 CC(C(=C)C)O TS71758 [1,0,0,0,0,0|2,0,1]=4 321 B5R0.5 CC(C(=O)Br)Br TS93904 [1,0,0,0,0,0|2,0,1]=4 322 B5R0.5 CC(C(=O)C)Br TS40972 [1,0,0,0,0,0|2,0,1]=4 323 B5R0.5 CC(C(=O)C)Cl TS31738 [1,0,0,0,0,0|2,0,1]=4 324 B5R0.5 CC(C(=O)C)F TS71828 [1,0,0,0,0,0|2,0,1]=4 325 B5R0.5 CC(C(=O)C)O TS03581 [1,0,0,0,0,0|1,0,1]=3 326 B5R0.5 CC(C(=O)C)S TS60015 [1,0,0,0,0,0|1,1,1]=4 327 B5R0.5 CC(C(=O)Cl)Br TS45375 [1,0,0,0,0,0|2,0,1]=4 328 B5R0.5 CC(C(=O)Cl)Cl TS36199 [1,0,0,0,0,0|2,0,1]=4 329 B5R0.5 CC(C(=O)N)Br TS10108 [1,0,0,0,0,0|2,0,1]=4 330 B5R0.5 CC(C(=O)N)Cl TS04116 [1,0,0,0,0,0|2,0,1]=4 331 B5R0.5 CC(C(=O)N)O TS71825 [1,0,0,0,0,0|1,0,2]=4 332 B5R0.5 CC(C(=O)O)Br TS10263 [1,0,0,0,0,0|1,0,1]=3 333 B5R0.5 CC(C(=O)O)Br TS41327 [1,0,0,0,0,0|1,0,1]=3 334 B5R0.5 CC(C(=O)O)Cl TS04158 [1,0,0,0,0,0|1,0,1]=3 335 B5R0.5 CC(C(=O)O)F TS02005 [1,0,0,0,0,0|1,0,1]=3 336 B5R0.5 CC(C(=O)O)N TS71826 [1,0,0,0,0,0|1,0,1]=3 337 B5R0.5 CC(C(=O)O)O TS03619 [1,0,0,0,0,0|0,0,2]=3 338 B5R0.5 CC(C(=O)O)O TS69796 [1,0,0,0,0,0|0,0,2]=3 339 B5R0.5 CC(C(=O)O)S TS04090 [1,0,0,0,0,0|0,1,1]=3 340 B5R0.5 CC(C(=O)[O-])O TS04267 [1,0,0,0,0,0|0,0,3]=4 341 B5R0.5 CC(C(=O)[O-])O TS21805 [1,0,0,0,0,0|0,0,3]=4 342 B5R0.5 CC(C(=O)[O-])O TS25875 [1,0,0,0,0,0|0,0,3]=4 343 B5R0.5 CC(C(=O)[O-])O TS49421 [1,0,0,0,0,0|0,0,3]=4 344 B5R0.5 CC(C(=O)[O-])O TS53785 [1,0,0,0,0,0|0,0,3]=4 345 B5R0.5 CC(C(=O)[O-])O TS60724 [1,0,0,0,0,0|0,0,3]=4 346 B5R0.5 CC(C(=O)[O-])O TS67922 [1,0,0,0,0,0|0,0,3]=4 347 B5R0.5 CC(C(=O)[O-])O TS82339 [1,0,0,0,0,0|0,0,3]=4 348 B5R0.5 CC(C(=O)[O-])O TS93633 [1,0,0,0,0,0|0,0,3]=4 349 B5R0.5 CC(C(=O)[O-])O TS94684 [1,0,0,0,0,0|0,0,3]=4 350 B5R0.5 CC(C(=O)[O-])O TS94690 [1,0,0,0,0,0|0,0,3]=4 351 B5R0.5 CC(C)C(=O)Br TS40967 [1,0,0,0,0,0|2,0,1]=4 352 B5R0.5 CC(C)C(=O)C TS39716 [1,0,0,0,0,0|2,0,1]=4 353 B5R0.5 CC(C)C(=O)Cl TS31739 [1,0,0,0,0,0|2,0,1]=4 354 B5R0.5 CC(C)C(=O)F TS71829 [1,0,0,0,0,0|2,0,1]=4 355 B5R0.5 CC(C)C(=O)N TS01506 [1,0,0,0,0,0|2,0,1]=4 356 B5R0.5 CC(C)C(=O)O TS85221 [1,0,0,0,0,0|1,0,1]=3 357 B5R0.5 CC(C)C(=O)[O-] TS03660 [1,0,0,0,0,0|1,0,2]=4 358 B5R0.5 CC(C)C(=O)[O-] TS04185 [1,0,0,0,0,0|1,0,2]=4 359 B5R0.5 CC(C)C(=O)[O-] TS36146 [1,0,0,0,0,0|1,0,2]=4 360 B5R0.5 CC(C)C(=O)[O-] TS44540 [1,0,0,0,0,0|1,0,2]=4 361 B5R0.5 CN(C)C(=O)Cl TS04117 [1,0,0,0,0,0|3,0,0]=4 362 B5R0.5 CN(C)C(=O)N TS03592 [1,0,0,0,0,0|3,0,0]=4 363 B5R0.5 CN(C)C(=O)O TS05907 [1,0,0,0,0,0|2,0,0]=3 364 B5R0.5 C[C@@H](C(=O)N)N TS01517 [1,0,0,0,0,0|2,0,1]=4 365 B5R0.5 C[C@@H](C(=O)N)N TS03590 [1,0,0,0,0,0|2,0,1]=4 366 B5R0.5 C[C@@H](C(=O)N)O TS59860 [1,0,0,0,0,0|1,0,2]=4 367 B5R0.5 C[C@@H](C(=O)O)Br TS10265 [1,0,0,0,0,0|1,0,1]=3 368 B5R0.5 C[C@@H](C(=O)O)Cl TS47157 [1,0,0,0,0,0|1,0,1]=3 369 B5R0.5 C[C@@H](C(=O)O)N TS01516 [1,0,0,0,0,0|1,0,1]=3 370 B5R0.5 C[C@@H](C(=O)O)N TS03624 [1,0,0,0,0,0|1,0,1]=3 371 B5R0.5 C[C@@H](C(=O)O)O TS39672 [1,0,0,0,0,0|0,0,2]=3 372 B5R0.5 C[C@@H](C(=O)[O-])O TS04266 [1,0,0,0,0,0|0,0,3]=4 373 B5R0.5 C[C@@H](C(=O)[O-])O TS05332 [1,0,0,0,0,0|0,0,3]=4 374 B5R0.5 C[C@@H](C(=O)[O-])O TS28972 [1,0,0,0,0,0|0,0,3]=4 375 B5R0.5 C[C@H](C(=O)Cl)Cl TS94778 [1,0,0,0,0,0|2,0,1]=4 376 B5R0.5 C[C@H](C(=O)N)N TS46606 [1,0,0,0,0,0|2,0,1]=4 377 B5R0.5 C[C@H](C(=O)N)N TS60179 [1,0,0,0,0,0|2,0,1]=4 378 B5R0.5 C[C@H](C(=O)N)O TS71820 [1,0,0,0,0,0|1,0,2]=4 379 B5R0.5 C[C@H](C(=O)O)Br TS10264 [1,0,0,0,0,0|1,0,1]=3 380 B5R0.5 C[C@H](C(=O)O)O TS03621 [1,0,0,0,0,0|0,0,2]=3 381 B5R0.5 C[C@H](C(=O)[O-])O TS03708 [1,0,0,0,0,0|0,0,3]=4 382 B7R0.5 C#CCC(C(=O)O)N TS04373 [0,1,0,0,0,0|2,0,1]=4 383 B7R0.5 C#CC[C@H](C(=O)O)N TS04370 [0,1,0,0,0,0|2,0,1]=4 384 B7R0.5 C(C#N)[C@@H](C(=O)O)N TS32049 [0,1,0,0,0,0|2,0,1]=4 385 B7R0.5 C(C=O)C(C(=O)O)N TS32274 [0,1,0,0,0,0|1,0,2]=4 386 B7R0.5 C(CBr)C(C(=O)O)Br TS27394 [0,1,0,0,0,0|2,0,1]=4 387 B7R0.5 C(CBr)[C@@H](C(=O)O)N TS68673 [0,1,0,0,0,0|2,0,1]=4 388 B7R0.5 C(CN)C(C(=O)O)N TS32337 [0,1,0,0,0,0|2,0,1]=4 389 B7R0.5 C(CN)C(C(=O)O)N TS51238 [0,1,0,0,0,0|2,0,1]=4 390 B7R0.5 C(CN)C(C(=O)O)O TS02964 [0,1,0,0,0,0|1,0,2]=4 391 B7R0.5 C(CN)[C@@H](C(=O)O)N TS01514 [0,1,0,0,0,0|2,0,1]=4 392 B7R0.5 C(CN)[C@@H](C(=O)O)N TS54154 [0,1,0,0,0,0|2,0,1]=4 393 B7R0.5 C(CN)[C@@H](C(=O)O)O TS46625 [0,1,0,0,0,0|1,0,2]=4 394 B7R0.5 C(CN)[C@H](C(=O)O)F TS04856 [0,1,0,0,0,0|2,0,1]=4 395 B7R0.5 C(CN)[C@H](C(=O)O)N TS04719 [0,1,0,0,0,0|2,0,1]=4 396 B7R0.5 C(CN)[C@H](C(=O)O)N TS51237 [0,1,0,0,0,0|2,0,1]=4 397 B7R0.5 C(CO)C(C(=O)O)N TS32380 [0,1,0,0,0,0|1,0,1]=3 398 B7R0.5 C(CO)[C@@H](C(=O)O)N TS01524 [0,1,0,0,0,0|1,0,1]=3 399 B7R0.5 C(CO)[C@@H](C(=O)O)N TS59867 [0,1,0,0,0,0|1,0,1]=3 400 B7R0.5 C(CO)[C@@H](C(=O)O)O TS32406 [0,1,0,0,0,0|0,0,2]=3 401 B7R0.5 C(CO)[C@H](C(=O)O)N TS01423 [0,1,0,0,0,0|1,0,1]=3 402 B7R0.5 C(CS)C(C(=O)O)N TS05996 [0,1,0,0,0,0|1,1,1]=4 403 B7R0.5 C(CS)[C@@H](C(=O)O)N TS05998 [0,1,0,0,0,0|1,1,1]=4 404 B7R0.5 C(CS)[C@H](C(=O)O)N TS05994 [0,1,0,0,0,0|1,1,1]=4 405 B7R0.5 C=CCC(C(=O)O)N TS22958 [0,1,0,0,0,0|2,0,1]=4 406 B7R0.5 C=CC[C@@H](C(=O)O)N TS59542 [0,1,0,0,0,0|2,0,1]=4 407 B7R0.5 C=CC[C@H](C(=O)O)N TS01416 [0,1,0,0,0,0|2,0,1]=4 408 B7R0.5 C=CC[C@H](C(=O)O)N TS41064 [0,1,0,0,0,0|2,0,1]=4 409 B7R0.5 CC(=C)C(=O)NCO TS04529 [0,1,0,0,0,0|2,0,0]=3 410 B7R0.5 CC(CC=C)C(=O)O TS04437 [0,1,0,0,0,0|2,0,1]=4 411 B7R0.5 CCC=C(C)C(=O)O TS04448 [0,1,0,0,0,0|2,0,0]=3 412 B7R0.5 CCCC(=O)C(=O)C TS32062 [0,1,0,0,0,0|2,0,0]=3 413 B7R0.5 CCCC(=O)C(=O)O TS32183 [0,1,0,0,0,0|1,0,0]=2 414 B7R0.5 CCCC(=O)C(=O)[O-] TS06218 [0,1,0,0,0,0|1,0,1]=3 415 B7R0.5 CCCC(C(=O)O)Br TS14719 [0,1,0,0,0,0|2,0,1]=4 416 B7R0.5 CCCC(C(=O)O)N TS04663 [0,1,0,0,0,0|2,0,1]=4 417 B7R0.5 CCC[C@@H](C(=O)O)N TS93993 [0,1,0,0,0,0|2,0,1]=4 418 B7R0.5 CCC[C@H](C(=O)O)N TS04664 [0,1,0,0,0,0|2,0,1]=4 419 B7R0.5 CCNC(=O)C(=C)C TS04389 [0,1,0,0,0,0|3,0,0]=4 420 B7R0.5 CCOC(=O)C(=C)Br TS47658 [0,1,0,0,0,0|3,0,0]=4 421 B7R0.5 CCOC(=O)C(=C)C TS00098 [0,1,0,0,0,0|3,0,0]=4 422 B7R0.5 CCOC(=O)C(=O)C TS01478 [0,1,0,0,0,0|2,0,0]=3 423 B7R0.5 CCOC(=O)C(=O)Cl TS01473 [0,1,0,0,0,0|2,0,0]=3 424 B7R0.5 CCOC(=O)C(=O)N TS32272 [0,1,0,0,0,0|2,0,0]=3 425 B7R0.5 CCOC(=O)C(C)O TS04714 [0,1,0,0,0,0|2,0,1]=4 426 B7R0.5 CCOC(=O)[C@@H](C)O TS08773 [0,1,0,0,0,0|2,0,1]=4 427 B7R0.5 CCOC(=O)[C@H](C)O TS04715 [0,1,0,0,0,0|2,0,1]=4 428 B7R0.5 CCOC(=S)C(=O)N TS01481 [0,1,0,0,0,0|2,1,0]=4 429 B7R0.5 CNC[C@@H](C(=O)O)N TS32335 [0,1,0,0,0,0|2,0,1]=4 430 B7R0.5 CNC[C@H](C(=O)O)N TS32332 [0,1,0,0,0,0|2,0,1]=4 431 B7R0.5 COCC(C(=O)O)Cl TS55196 [0,1,0,0,0,0|1,0,1]=3 432 B7R0.5 COCC(C(=O)O)N TS32379 [0,1,0,0,0,0|1,0,1]=3 433 B7R0.5 COC[C@@H](C(=O)O)N TS32377 [0,1,0,0,0,0|1,0,1]=3 434 B7R0.5 COC[C@@H](C(=O)O)N TS41554 [0,1,0,0,0,0|1,0,1]=3 435 B7R0.5 COC[C@H](C(=O)O)N TS59337 [0,1,0,0,0,0|1,0,1]=3 436 B7R0.5 CSC[C@@H](C(=O)O)N TS01687 [0,1,0,0,0,0|1,1,1]=4 437 B7R0.5 [2H]CN[C@@H](C)C(=O)O TS31638 [0,1,0,0,0,0|2,0,1]=4 438 B7R0.10 C(=NO)(C(=NO)Cl)Cl TS10806 [0,1,0,0,0,0|3,0,0]=4 439 B7R0.10 C(=NO)(C(=NO)N)N TS04705 [0,1,0,0,0,0|3,0,0]=4 440 B7R0.10 C(=O)(C(=O)NN)NN TS04706 [0,1,0,0,0,0|3,0,0]=4 441 B7R0.10 C(=O)(C(=O)S[K])S[K] TS54102 [0,1,0,0,0,0|2,1,0]=4 442 B7R0.10 C(C(=C(CO)Br)Br)O TS27399 [0,1,0,0,0,0|2,0,0]=3 443 B7R0.10 C(C(=O)C(=O)CBr)Br TS27074 [0,1,0,0,0,0|2,0,0]=3 444 B7R0.10 C(C(C(=O)NN)N)O TS10625 [0,1,0,0,0,0|2,0,1]=4 445 B7R0.10 C([C@@H](C(=O)NO)N)Cl TS37249 [0,1,0,0,0,0|2,0,1]=4 446 B7R0.10 C([C@@H]([C@@H](C=O)O)O)O TS32410 [0,1,0,0,0,0|0,0,3]=4 447 B7R0.10 C([C@H]([C@@H](C=O)O)O)O TS32408 [0,1,0,0,0,0|0,0,3]=4 448 B7R0.10 C([C@H]([C@H](C=O)O)O)O TS32407 [0,1,0,0,0,0|0,0,3]=4 449 B7R0.10 CC(=NO)C(=NO)C TS32198 [0,1,0,0,0,0|3,0,0]=4 450 B7R0.10 CC(=NO)C(=NO)C TS59263 [0,1,0,0,0,0|3,0,0]=4 451 B7R0.10 CC=C(C(=O)OC)Br TS47656 [0,1,0,0,0,0|2,0,1]=4 452 B7R0.10 CC=C(C)C(=O)OC TS32064 [0,1,0,0,0,0|2,0,1]=4 453 B7R0.10 CC=C(C)C(=O)OC TS32066 [0,1,0,0,0,0|2,0,1]=4 454 B7R0.10 CCC(C(=O)CC)O TS32221 [0,1,0,0,0,0|2,0,1]=4 455 B7R0.10 CCC(C(=O)OC)Br TS65236 [0,1,0,0,0,0|2,0,1]=4 456 B7R0.10 CCC(C(=O)OC)Cl TS06135 [0,1,0,0,0,0|2,0,1]=4 457 B7R0.10 CCC(C(=O)OC)N TS41307 [0,1,0,0,0,0|2,0,1]=4 458 B7R0.10 CCC(C)C(=O)OC TS04590 [0,1,0,0,0,0|2,0,1]=4 459 B7R0.10 CN(C(=O)CCl)OC TS55286 [0,1,0,0,0,0|3,0,0]=4 460 B7R0.10 CNC(=O)C(=O)NC TS32195 [0,1,0,0,0,0|3,0,0]=4 461 B7R0.10 COC(=O)C(=C)C#N TS04236 [0,1,0,0,0,0|2,0,1]=4 462 B7R0.10 COC(=O)C(=C)CBr TS47657 [0,1,0,0,0,0|2,0,0]=3 463 B7R0.10 COC(=O)C(=O)CBr TS14714 [0,1,0,0,0,0|1,0,0]=2 464 B7R0.10 COC(=O)C(=O)OC TS39853 [0,1,0,0,0,0|2,0,0]=3 465 B7R0.10 COC(=O)C(CBr)Br TS27392 [0,1,0,0,0,0|2,0,1]=4 466 B7R0.10 COC(=O)C(CCl)Cl TS10813 [0,1,0,0,0,0|2,0,1]=4 467 B7R0.10 COC(=O)C(CCl)N TS08717 [0,1,0,0,0,0|2,0,1]=4 468 B7R0.10 COC(=O)C(CO)Cl TS37246 [0,1,0,0,0,0|1,0,1]=3 469 B7R0.10 COC(=O)C(CO)N TS47365 [0,1,0,0,0,0|1,0,1]=3 470 B7R0.10 COC(=O)[C@@H](CCl)N TS45716 [0,1,0,0,0,0|2,0,1]=4 471 B7R0.10 COC(=O)[C@@H](CO)N TS55886 [0,1,0,0,0,0|1,0,1]=3 472 B7R0.10 COC(=O)[C@H](CCl)N TS06211 [0,1,0,0,0,0|2,0,1]=4 473 B7R0.10 COC(=O)[C@H](CO)N TS46686 [0,1,0,0,0,0|1,0,1]=3 474 B7R0.10 COC(=O)[C@H](CS)N TS64915 [0,1,0,0,0,0|1,1,1]=4 475 B7R0.10 C[C@@H](CBr)C(=O)OC TS14724 [0,1,0,0,0,0|2,0,1]=4 476 B7R0.10 C[C@@H](CO)C(=O)OC TS59397 [0,1,0,0,0,0|1,0,1]=3 477 B7R0.10 C[C@H](CBr)C(=O)OC TS14720 [0,1,0,0,0,0|2,0,1]=4 478 B7R0.10 C[C@H](CO)C(=O)OC TS32320 [0,1,0,0,0,0|1,0,1]=3 479 B7R0.13 CC(C)(CCl)C(=O)O TS37072 [0,1,0,0,0,0|2,0,1]=4 480 B7R0.13 CC(C)(CO)C(=O)O TS47115 [0,1,0,0,0,0|1,0,1]=3 481 B7R0.13 CC(CBr)(C(=O)O)Br TS85189 [0,1,0,0,0,0|2,0,1]=4 482 B7R0.13 CC(CCl)(C(=O)O)Cl TS10812 [0,1,0,0,0,0|2,0,1]=4 483 B7R0.13 CC(CO)(C(=O)O)N TS32390 [0,1,0,0,0,0|1,0,1]=3 484 B7R0.13 CCC(C)(C(=O)O)Br TS14722 [0,1,0,0,0,0|2,0,1]=4 485 B7R0.13 CCC(C)(C(=O)O)N TS04668 [0,1,0,0,0,0|2,0,1]=4 486 B7R0.13 CCC(C)(C(=O)O)N TS41309 [0,1,0,0,0,0|2,0,1]=4 487 B7R0.13 CCC(C)(C(=O)O)O TS04711 [0,1,0,0,0,0|1,0,2]=4 488 B7R0.13 CCC(C)(C)C(=O)O TS32225 [0,1,0,0,0,0|2,0,1]=4 489 B7R0.13 CC[C@](C)(C(=O)O)N TS08724 [0,1,0,0,0,0|2,0,1]=4 490 B7R0.13 CC[C@](C)(C(=O)O)N TS10365 [0,1,0,0,0,0|2,0,1]=4 491 B7R0.13 CC[C@](C)(C(=O)O)O TS32316 [0,1,0,0,0,0|1,0,2]=4 492 B7R0.13 C[C@@](CBr)(C(=O)O)O TS15088 [0,1,0,0,0,0|1,0,2]=4 493 B7R0.13 C[C@](CBr)(C(=O)O)O TS59847 [0,1,0,0,0,0|1,0,2]=4 494 B7R0.15 C(#N)C(=NO)C(=O)[NH-] TS05963 [0,1,0,0,0,0|3,0,0]=4 495 B7R0.15 C(C(CBr)C(=O)O)Br TS27393 [0,1,0,0,0,0|2,0,1]=4 496 B7R0.15 CCC(CC)C(=O)O TS04596 [0,1,0,0,0,0|2,0,1]=4 497 B7R0.15 CC[C@H](CO)C(=O)O TS04708 [0,1,0,0,0,0|1,0,1]=3 498 B7R0.15 CNC(CS)C(=O)O TS45390 [0,1,0,0,0,0|1,1,1]=4 499 B7R0.15 CN[C@@H](CO)C(=O)O TS32387 [0,1,0,0,0,0|1,0,1]=3 500 B7R0.15 CN[C@@H](C[SeH])C(=O)O TS48173 [0,1,0,0,0,0|1,1,1]=4 501 B7R0.16 C(=C(Cl)Cl)(C(=O)O)Cl TS13745 [0,1,0,0,0,0|2,0,1]=4 502 B7R0.16 C(=O)(C(=O)O)C(=O)O TS04690 [0,1,0,0,0,0|0,0,1]=2 503 B7R0.16 C(=O)(C(=O)O)C(=O)O TS06034 [0,1,0,0,0,0|0,0,1]=2 504 B7R0.16 C(=O)(C(=O)[O-])C(=O)[O-] TS11468 [0,1,0,0,0,0|0,0,3]=4 505 B7R0.16 C(=O)(C(=O)[O-])C(=O)[O-] TS60844 [0,1,0,0,0,0|0,0,3]=4 506 B7R0.16 C(C(=O)O)(C(=O)O)N TS01343 [0,1,0,0,0,0|1,0,2]=4 507 B7R0.16 C(C(=O)O)(C(=O)O)O TS32405 [0,1,0,0,0,0|0,0,3]=4 508 B7R0.16 CC(C(=O)N(C)C)O TS32283 [0,1,0,0,0,0|3,0,0]=4 509 B7R0.16 CC(C(=O)O)C(=O)O TS59975 [0,1,0,0,0,0|1,0,2]=4 510 B7R0.16 CC(C(C(=O)O)Br)Br TS27396 [0,1,0,0,0,0|2,0,1]=4 511 B7R0.16 CC(C(C(=O)O)N)F TS04855 [0,1,0,0,0,0|2,0,1]=4 512 B7R0.16 CC(C(C(=O)O)N)N TS32333 [0,1,0,0,0,0|2,0,1]=4 513 B7R0.16 CC(C(C(=O)O)N)O TS32381 [0,1,0,0,0,0|1,0,1]=3 514 B7R0.16 CC(C)C(=O)C(=O)[O-] TS30827 [0,1,0,0,0,0|1,0,1]=3 515 B7R0.16 CC(C)C(C(=O)O)Br TS14725 [0,1,0,0,0,0|2,0,1]=4 516 B7R0.16 CC(C)C(C(=O)O)O TS04712 [0,1,0,0,0,0|1,0,2]=4 517 B7R0.16 CC(C)C(C)C(=O)O TS32220 [0,1,0,0,0,0|2,0,1]=4 518 B7R0.16 CC(C)[C@@H](C(=O)O)Br TS08097 [0,1,0,0,0,0|2,0,1]=4 519 B7R0.16 CC(C)[C@@H](C(=O)O)Cl TS37075 [0,1,0,0,0,0|2,0,1]=4 520 B7R0.16 CC(C)[C@@H](C(=O)O)N TS94390 [0,1,0,0,0,0|2,0,1]=4 521 B7R0.16 CC(C)[C@@H](C(=O)O)O TS32326 [0,1,0,0,0,0|1,0,2]=4 522 B7R0.16 CC(C)[C@H](C(=O)O)Br TS14723 [0,1,0,0,0,0|2,0,1]=4 523 B7R0.16 CC(C)[C@H](C(=O)O)Cl TS37074 [0,1,0,0,0,0|2,0,1]=4 524 B7R0.16 CC(C)[C@H](C(=O)O)N TS59535 [0,1,0,0,0,0|2,0,1]=4 525 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)N TS51239 [0,1,0,0,0,0|2,0,1]=4 526 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)O TS32386 [0,1,0,0,0,0|1,0,1]=3 527 B7R0.16 C[C@@H]([C@H](C(=O)O)N)N TS51241 [0,1,0,0,0,0|2,0,1]=4 528 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O TS39862 [0,1,0,0,0,0|1,0,1]=3 529 B7R0.16 C[C@H]([C@@H](C(=O)N)N)O TS41461 [0,1,0,0,0,0|2,0,1]=4 530 B7R0.16 C[C@H]([C@@H](C(=O)O)N)N TS51240 [0,1,0,0,0,0|2,0,1]=4 531 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O TS74521 [0,1,0,0,0,0|1,0,1]=3 532 B7R1.4 C1C(C(=O)NO1)N TS03929 [0,0,0,1,0,0|2,0,1]=4 533 B7R1.4 C1CC(=O)C(=C1)Br TS11349 [0,0,0,1,0,0|3,0,0]=4 534 B7R1.4 C1COC(=O)C1Br TS65029 [0,0,0,1,0,0|2,0,1]=4 535 B7R1.4 C1COC(=O)C1O TS70622 [0,0,0,1,0,0|1,0,2]=4 536 B7R1.4 C1COC(=O)N1N TS03931 [0,0,0,1,0,0|3,0,0]=4 537 B7R1.4 C1COC(=O)N1N TS18967 [0,0,0,1,0,0|3,0,0]=4 538 B7R1.4 C1COC(=O)[C@@H]1N TS06210 [0,0,0,1,0,0|2,0,1]=4 539 B7R1.4 C1COC(=O)[C@H]1N TS37131 [0,0,0,1,0,0|2,0,1]=4 540 B7R1.4 C1[C@@H](C(=O)NO1)N TS31587 [0,0,0,1,0,0|2,0,1]=4 541 B7R1.4 C1[C@H](C(=O)NO1)N TS01419 [0,0,0,1,0,0|2,0,1]=4 542 B7R1.4 C=C1CCOC1=O TS46473 [0,0,0,1,0,0|2,0,0]=3 543 B7R1.4 CC1=C(CCO1)S TS04610 [0,0,0,1,0,0|2,1,0]=4 544 B7R1.4 CC1=C(CCO1)S TS11013 [0,0,0,1,0,0|2,1,0]=4 545 B7R1.4 CC1=CCCC1=O TS31367 [0,0,0,1,0,0|3,0,0]=4 546 B7R1.4 CC1=CCOC1=O TS03756 [0,0,0,1,0,0|2,0,1]=4 547 B7R1.4 CC1C(=O)CCO1 TS31501 [0,0,0,1,0,0|2,0,1]=4 548 B7R1.4 CC1CCOC1=O TS59696 [0,0,0,1,0,0|2,0,1]=4 549 B7R1.8 C1CC(=O)C1CO TS92430 [0,0,0,1,0,0|2,0,1]=4 550 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O TS91377 [0,0,0,1,0,0|2,0,1]=4 551 B7R1.15 c1c(c(=O)c1=O)[O-] TS32404 [0,0,0,1,0,0|1,0,2]=4 552 B7R1.18 C1C(CN1)C(=O)O TS06212 [0,0,0,1,0,0|2,0,1]=4 553 B7R1.18 C1C(CN1)C(=O)O TS55737 [0,0,0,1,0,0|2,0,1]=4 554 B7R1.18 C1C(CO1)C(=O)O TS87729 [0,0,0,1,0,0|1,0,1]=3 555 B7R1.18 C1CC(C1)C(=O)O TS22946 [0,0,0,1,0,0|2,0,1]=4 556 B7R1.18 C1CNC1C(=O)O TS31540 [0,0,0,1,0,0|2,0,1]=4 557 B7R1.18 C1CNC1C(=O)O TS86021 [0,0,0,1,0,0|2,0,1]=4 558 B7R1.18 C1CN[C@@H]1C(=O)O TS08096 [0,0,0,1,0,0|2,0,1]=4 559 B7R1.18 C1CN[C@@H]1C(=O)O TS37132 [0,0,0,1,0,0|2,0,1]=4 560 B7R1.18 C1CN[C@H]1C(=O)O TS01418 [0,0,0,1,0,0|2,0,1]=4 561 B7R1.18 C1COC1C(=O)O TS32718 [0,0,0,1,0,0|1,0,2]=4 562 B7R1.19 C1CC1(C(=O)O)N TS46850 [0,0,0,1,0,0|2,0,1]=4 563 B7R1.19 C1CC1(C(=O)O)N TS94651 [0,0,0,1,0,0|2,0,1]=4 564 B7R1.19 C1CC1(C(=O)O)O TS46965 [0,0,0,1,0,0|1,0,2]=4 565 B7R1.19 CC1(CC1)C(=O)O TS03847 [0,0,0,1,0,0|2,0,1]=4 566 B7R0.2 C(C(CN)N)C(=O)O TS32339 [0,0,0,0,0,1|2,0,1]=4 567 B7R0.2 C([C@@H](CN)N)C(=O)O TS08133 [0,0,0,0,0,1|2,0,1]=4 568 B7R0.2 C([C@@H](CO)N)C(=O)O TS32376 [0,0,0,0,0,1|1,0,1]=3 569 B7R0.2 C([C@H](CN)N)C(=O)O TS08078 [0,0,0,0,0,1|2,0,1]=4 570 B7R0.2 C([C@H](CN)O)C(=O)O TS32382 [0,0,0,0,0,1|1,0,2]=4 571 B7R0.2 C([C@H](CO)N)C(=O)O TS74514 [0,0,0,0,0,1|1,0,1]=3 572 B7R0.2 CC(=O)CC(=O)NC TS04520 [0,0,0,0,0,1|3,0,0]=4 573 B7R0.2 CC(=O)CC(=O)OC TS32187 [0,0,0,0,0,1|3,0,0]=4 574 B7R0.2 CC(=O)NC(=O)CN TS32199 [0,0,0,0,0,1|2,0,0]=3 575 B7R0.2 CC(=O)NC(=O)NC TS32196 [0,0,0,0,0,1|3,0,0]=4 576 B7R0.2 CC(C)OC(=O)CO TS32323 [0,0,0,0,0,1|2,0,1]=4 577 B7R0.2 CCC(=O)CC(=O)C TS00653 [0,0,0,0,0,1|2,0,0]=3 578 B7R0.2 CCC(C)CC(=O)O TS04597 [0,0,0,0,0,1|2,0,1]=4 579 B7R0.2 CCC(CC(=O)O)N TS04672 [0,0,0,0,0,1|2,0,1]=4 580 B7R0.2 CCC(CC(=O)O)O TS32318 [0,0,0,0,0,1|1,0,2]=4 581 B7R0.2 CC[C@@H](C)CC(=O)O TS04583 [0,0,0,0,0,1|2,0,1]=4 582 B7R0.2 CC[C@@H](CC(=O)O)N TS32279 [0,0,0,0,0,1|2,0,1]=4 583 B7R0.2 CC[C@H](C)CC(=O)O TS04594 [0,0,0,0,0,1|2,0,1]=4 584 B7R0.2 CC[C@H](CC(=O)O)N TS04666 [0,0,0,0,0,1|2,0,1]=4 585 B7R0.2 COC(=O)CC(=O)[O-] TS04695 [0,0,0,0,0,1|2,0,1]=4 586 B7R0.2 COC(=O)NC(=O)N TS04702 [0,0,0,0,0,1|3,0,0]=4 587 B4R0.1 BC(=O)OC TS05627 [2,0,0,0,0,0|2,0,0]=4 588 B4R0.1 C#CC(=O)O TS59821 [2,0,0,0,0,0|0,0,2]=4 589 B4R0.1 C(=O)(N)NO TS71637 [2,0,0,0,0,0|2,0,0]=4 590 B4R0.1 C(=O)C(=O)O TS39873 [2,0,0,0,0,0|0,0,0]=2 591 B4R0.1 C(C(=O)Br)Br TS65193 [2,0,0,0,0,0|2,0,0]=4 592 B4R0.1 C(C(=O)Cl)Br TS41828 [2,0,0,0,0,0|2,0,0]=4 593 B4R0.1 C(C(=O)Cl)Cl TS31992 [2,0,0,0,0,0|2,0,0]=4 594 B4R0.1 C(C(=O)Cl)F TS64901 [2,0,0,0,0,0|2,0,0]=4 595 B4R0.1 C(C(=O)Cl)I TS38699 [2,0,0,0,0,0|2,0,0]=4 596 B4R0.1 C(C(=O)F)Cl TS03738 [2,0,0,0,0,0|2,0,0]=4 597 B4R0.1 C(C(=O)F)F TS71660 [2,0,0,0,0,0|2,0,0]=4 598 B4R0.1 C(C(=O)N)Br TS55147 [2,0,0,0,0,0|2,0,0]=4 599 B4R0.1 C(C(=O)N)Cl TS71884 [2,0,0,0,0,0|2,0,0]=4 600 B4R0.1 C(C(=O)N)F TS03417 [2,0,0,0,0,0|2,0,0]=4 601 B4R0.1 C(C(=O)N)I TS39674 [2,0,0,0,0,0|2,0,0]=4 602 B4R0.1 C(C(=O)N)N TS36806 [2,0,0,0,0,0|2,0,0]=4 603 B4R0.1 C(C(=O)N)N TS39640 [2,0,0,0,0,0|2,0,0]=4 604 B4R0.1 C(C(=O)N)O TS71626 [2,0,0,0,0,0|1,0,0]=3 605 B4R0.1 C(C(=O)N)S TS03643 [2,0,0,0,0,0|1,1,0]=4 606 B4R0.1 C(C(=O)O)Br TS06335 [2,0,0,0,0,0|1,0,0]=3 607 B4R0.1 C(C(=O)O)Br TS37324 [2,0,0,0,0,0|1,0,0]=3 608 B4R0.1 C(C(=O)O)Br TS37325 [2,0,0,0,0,0|1,0,0]=3 609 B4R0.1 C(C(=O)O)Br TS37462 [2,0,0,0,0,0|1,0,0]=3 610 B4R0.1 C(C(=O)O)Cl TS03683 [2,0,0,0,0,0|1,0,0]=3 611 B4R0.1 C(C(=O)O)F TS03424 [2,0,0,0,0,0|1,0,0]=3 612 B4R0.1 C(C(=O)O)I TS48817 [2,0,0,0,0,0|1,0,0]=3 613 B4R0.1 C(C(=O)O)N TS31897 [2,0,0,0,0,0|1,0,0]=3 614 B4R0.1 C(C(=O)O)N TS62535 [2,0,0,0,0,0|1,0,0]=3 615 B4R0.1 C(C(=O)O)O TS71635 [2,0,0,0,0,0|0,0,0]=2 616 B4R0.1 C(C(=O)O)S TS03656 [2,0,0,0,0,0|0,1,0]=3 617 B4R0.1 C(C(=O)[O-])Cl TS04648 [2,0,0,0,0,0|1,0,1]=4 618 B4R0.1 C(C(=O)[O-])F TS03691 [2,0,0,0,0,0|1,0,1]=4 619 B4R0.1 C(C(=O)[O-])F TS15406 [2,0,0,0,0,0|1,0,1]=4 620 B4R0.1 C(C(=O)[O-])F TS31484 [2,0,0,0,0,0|1,0,1]=4 621 B4R0.1 C(C(=O)[O-])I TS01955 [2,0,0,0,0,0|1,0,1]=4 622 B4R0.1 C(C(=O)[O-])I TS17396 [2,0,0,0,0,0|1,0,1]=4 623 B4R0.1 C(C(=O)[O-])N TS03744 [2,0,0,0,0,0|1,0,1]=4 624 B4R0.1 C(C(=O)[O-])N TS05962 [2,0,0,0,0,0|1,0,1]=4 625 B4R0.1 C(C(=O)[O-])N TS13250 [2,0,0,0,0,0|1,0,1]=4 626 B4R0.1 C(C(=O)[O-])N TS21558 [2,0,0,0,0,0|1,0,1]=4 627 B4R0.1 C(C(=O)[O-])N TS38376 [2,0,0,0,0,0|1,0,1]=4 628 B4R0.1 C(C(=O)[O-])N TS50709 [2,0,0,0,0,0|1,0,1]=4 629 B4R0.1 C(C(=O)[O-])N TS93263 [2,0,0,0,0,0|1,0,1]=4 630 B4R0.1 C(C(=O)[O-])N TS93300 [2,0,0,0,0,0|1,0,1]=4 631 B4R0.1 C(C(=O)[O-])O TS03750 [2,0,0,0,0,0|0,0,1]=3 632 B4R0.1 C(C(=O)[O-])S TS31805 [2,0,0,0,0,0|0,1,1]=4 633 B4R0.1 C(C(=O)[O-])S TS32044 [2,0,0,0,0,0|0,1,1]=4 634 B4R0.1 C(C(=O)[O-])S TS36493 [2,0,0,0,0,0|0,1,1]=4 635 B4R0.1 C=C(C=O)Br TS36903 [2,0,0,0,0,0|1,0,1]=4 636 B4R0.1 C=C(CBr)Br TS37831 [2,0,0,0,0,0|2,0,0]=4 637 B4R0.1 C=C(CCl)Br TS41550 [2,0,0,0,0,0|2,0,0]=4 638 B4R0.1 C=C(CCl)Cl TS04228 [2,0,0,0,0,0|2,0,0]=4 639 B4R0.1 C=C(CCl)F TS03685 [2,0,0,0,0,0|2,0,0]=4 640 B4R0.1 C=C(CO)Br TS06156 [2,0,0,0,0,0|1,0,0]=3 641 B4R0.1 C=C(CO)Cl TS00065 [2,0,0,0,0,0|1,0,0]=3 642 B4R0.1 C=CC(=O)Cl TS33217 [2,0,0,0,0,0|1,0,1]=4 643 B4R0.1 C=CC(=O)N TS45022 [2,0,0,0,0,0|1,0,1]=4 644 B4R0.1 C=CC(=O)O TS71594 [2,0,0,0,0,0|0,0,1]=3 645 B4R0.1 C=CC(=O)[O-] TS03423 [2,0,0,0,0,0|0,0,2]=4 646 B4R0.1 C=CC(=O)[O-] TS10783 [2,0,0,0,0,0|0,0,2]=4 647 B4R0.1 C=CC(=O)[O-] TS14324 [2,0,0,0,0,0|0,0,2]=4 648 B4R0.1 C=CC(=O)[O-] TS38896 [2,0,0,0,0,0|0,0,2]=4 649 B4R0.1 C=CC(=O)[O-] TS43153 [2,0,0,0,0,0|0,0,2]=4 650 B4R0.1 C=CC(=O)[O-] TS43339 [2,0,0,0,0,0|0,0,2]=4 651 B4R0.1 C=CC(=O)[O-] TS57334 [2,0,0,0,0,0|0,0,2]=4 652 B4R0.1 C=CC(=O)[O-] TS71822 [2,0,0,0,0,0|0,0,2]=4 653 B4R0.1 C=CC(=O)[O-] TS80195 [2,0,0,0,0,0|0,0,2]=4 654 B4R0.1 CC(=C)C=C TS00101 [2,0,0,0,0,0|2,0,0]=4 655 B4R0.1 CC(=C)C=O TS71445 [2,0,0,0,0,0|1,0,0]=3 656 B4R0.1 CC(=C)CBr TS65907 [2,0,0,0,0,0|2,0,0]=4 657 B4R0.1 CC(=C)CCl TS00138 [2,0,0,0,0,0|2,0,0]=4 658 B4R0.1 CC(=C)CN TS02169 [2,0,0,0,0,0|2,0,0]=4 659 B4R0.1 CC(=C)CN TS04121 [2,0,0,0,0,0|2,0,0]=4 660 B4R0.1 CC(=C)CO TS00103 [2,0,0,0,0,0|1,0,0]=3 661 B4R0.1 CC(=C)CS TS71814 [2,0,0,0,0,0|1,1,0]=4 662 B4R0.1 CC(=C=O)C TS16967 [2,0,0,0,0,0|1,0,1]=4 663 B4R0.1 CC(=CBr)Br TS37830 [2,0,0,0,0,0|2,0,0]=4 664 B4R0.1 CC(=CBr)C TS36907 [2,0,0,0,0,0|2,0,0]=4 665 B4R0.1 CC(=CCl)Cl TS31870 [2,0,0,0,0,0|2,0,0]=4 666 B4R0.1 CC(=NO)C TS03378 [2,0,0,0,0,0|2,0,0]=4 667 B4R0.1 CC(=O)C#C TS00427 [2,0,0,0,0,0|1,0,1]=4 668 B4R0.1 CC(=O)C=C TS71414 [2,0,0,0,0,0|1,0,0]=3 669 B4R0.1 CC(=O)C=O TS71593 [2,0,0,0,0,0|0,0,0]=2 670 B4R0.1 CC(=O)CBr TS64992 [2,0,0,0,0,0|1,0,1]=4 671 B4R0.1 CC(=O)CCl TS71869 [2,0,0,0,0,0|1,0,1]=4 672 B4R0.1 CC(=O)CF TS71639 [2,0,0,0,0,0|1,0,1]=4 673 B4R0.1 CC(=O)CO TS39607 [2,0,0,0,0,0|0,0,1]=3 674 B4R0.1 CC(=O)NBr TS37149 [2,0,0,0,0,0|2,0,0]=4 675 B4R0.1 CC(=O)NC TS16313 [2,0,0,0,0,0|2,0,0]=4 676 B4R0.1 CC(=O)NN TS01339 [2,0,0,0,0,0|2,0,0]=4 677 B4R0.1 CC(=O)OC TS03390 [2,0,0,0,0,0|2,0,0]=4 678 B4R0.1 CC(=O)OO TS71636 [2,0,0,0,0,0|1,0,0]=3 679 B4R0.1 CC(=O)SC TS71852 [2,0,0,0,0,0|2,0,0]=4 680 B4R0.1 CC(C)C=O TS00105 [2,0,0,0,0,0|1,0,1]=4 681 B4R0.1 CC(CO)O TS22730 [2,0,0,0,0,0|1,0,1]=4 682 B4R0.1 CC=C(Br)Br TS37832 [2,0,0,0,0,0|2,0,0]=4 683 B4R0.1 CC=C(C)Br TS36906 [2,0,0,0,0,0|2,0,0]=4 684 B4R0.1 CC=C(C)C TS03364 [2,0,0,0,0,0|2,0,0]=4 685 B4R0.1 CC=C(Cl)Br TS41551 [2,0,0,0,0,0|2,0,0]=4 686 B4R0.1 CCC(=C)Br TS36908 [2,0,0,0,0,0|2,0,0]=4 687 B4R0.1 CCC(=C)C TS03363 [2,0,0,0,0,0|2,0,0]=4 688 B4R0.1 CCC(=C)Cl TS03633 [2,0,0,0,0,0|2,0,0]=4 689 B4R0.1 CCC(=O)Br TS06155 [2,0,0,0,0,0|1,0,1]=4 690 B4R0.1 CCC(=O)C TS71608 [2,0,0,0,0,0|1,0,1]=4 691 B4R0.1 CCC(=O)Cl TS71868 [2,0,0,0,0,0|1,0,1]=4 692 B4R0.1 CCC(=O)F TS71638 [2,0,0,0,0,0|1,0,1]=4 693 B4R0.1 CCC(=O)N TS59820 [2,0,0,0,0,0|1,0,1]=4 694 B4R0.1 CCC(=O)O TS03391 [2,0,0,0,0,0|0,0,1]=3 695 B4R0.1 CCC(=O)[O-] TS03709 [2,0,0,0,0,0|0,0,2]=4 696 B4R0.1 CCC(=O)[O-] TS04307 [2,0,0,0,0,0|0,0,2]=4 697 B4R0.1 CCC(=O)[O-] TS21191 [2,0,0,0,0,0|0,0,2]=4 698 B4R0.1 CCC(=O)[O-] TS28396 [2,0,0,0,0,0|0,0,2]=4 699 B4R0.1 CCC(=O)[O-] TS29272 [2,0,0,0,0,0|0,0,2]=4 700 B4R0.1 CCC(=O)[O-] TS38909 [2,0,0,0,0,0|0,0,2]=4 701 B4R0.1 CCC(=O)[O-] TS48904 [2,0,0,0,0,0|0,0,2]=4 702 B4R0.1 CCC(=O)[O-] TS53540 [2,0,0,0,0,0|0,0,2]=4 703 B4R0.1 CCC(=S)O TS71850 [2,0,0,0,0,0|0,1,1]=4 704 B4R0.1 CN(C)C=O TS01574 [2,0,0,0,0,0|2,0,0]=4 705 B4R0.1 CN(C)C=O TS03397 [2,0,0,0,0,0|2,0,0]=4 706 B4R0.1 CN(C)C=O TS31811 [2,0,0,0,0,0|2,0,0]=4 707 B4R0.1 CN(C)C=O TS41262 [2,0,0,0,0,0|2,0,0]=4 708 B4R0.1 CNC(=O)Cl TS71883 [2,0,0,0,0,0|2,0,0]=4 709 B4R0.1 CNC(=O)N TS03394 [2,0,0,0,0,0|2,0,0]=4 710 B4R0.1 COC(=O)Cl TS03684 [2,0,0,0,0,0|2,0,0]=4 711 B4R0.1 COC(=O)N TS71628 [2,0,0,0,0,0|2,0,0]=4 712 B4R0.1 COC(=O)[O-] TS36560 [2,0,0,0,0,0|1,0,1]=4 713 B4R0.1 CSC(=O)Cl TS31865 [2,0,0,0,0,0|2,0,0]=4 714 B4R0.1 C[C@@H](CO)O TS46640 [2,0,0,0,0,0|1,0,1]=4 715 B4R0.1 C[C@H](CO)O TS59482 [2,0,0,0,0,0|1,0,1]=4 716 B4R0.2 C(C=CBr)Br TS37833 [2,0,0,0,0,0|2,0,0]=4 717 B4R0.2 C(C=CCl)Cl TS04226 [2,0,0,0,0,0|2,0,0]=4 718 B4R0.2 C(C=CCl)Cl TS04227 [2,0,0,0,0,0|2,0,0]=4 719 B4R0.2 C(C=CCl)Cl TS92961 [2,0,0,0,0,0|2,0,0]=4 720 B4R0.2 C(CCl)C=O TS71867 [2,0,0,0,0,0|1,0,1]=4 721 B4R0.2 C(CO)CO TS00379 [2,0,0,0,0,0|0,0,2]=4 722 B4R0.2 C=CCCO TS71598 [2,0,0,0,0,0|1,0,1]=4 723 B4R0.2 CC=CC=O TS16977 [2,0,0,0,0,0|1,0,1]=4 724 B4R0.2 CC=CCCl TS03634 [2,0,0,0,0,0|2,0,0]=4 725 B4R0.2 CC=CCN TS01395 [2,0,0,0,0,0|2,0,0]=4 726 B4R0.2 CC=CCO TS71604 [2,0,0,0,0,0|1,0,0]=3 727 B4R0.2 CCC=CBr TS33033 [2,0,0,0,0,0|2,0,0]=4 728 B4R0.2 CCC=CC TS03361 [2,0,0,0,0,0|2,0,0]=4 729 B4R0.2 CCC=CCl TS03636 [2,0,0,0,0,0|2,0,0]=4 730 B4R0.2 CCC=CCl TS03637 [2,0,0,0,0,0|2,0,0]=4 731 B4R0.2 CCCC=O TS71609 [2,0,0,0,0,0|1,0,1]=4 732 B4R0.2 CCNC=O TS03379 [2,0,0,0,0,0|2,0,0]=4 733 B4R0.2 CCOC=O TS03393 [2,0,0,0,0,0|2,0,0]=4 734 B6R0.1 C(C(=O)NCO)Cl TS64943 [1,1,0,0,0,0|2,0,0]=4 735 B6R0.1 C(C(=O)OCO)N TS05233 [1,1,0,0,0,0|2,0,0]=4 736 B6R0.1 C(CO)C(=O)CN TS37313 [1,1,0,0,0,0|1,0,1]=4 737 B6R0.1 C=CC(=O)NCO TS31539 [1,1,0,0,0,0|2,0,0]=4 738 B6R0.1 CC(=CCCl)C=O TS04765 [1,1,0,0,0,0|2,0,0]=4 739 B6R0.1 CC(=CCO)C#C TS31371 [1,1,0,0,0,0|2,0,0]=4 740 B6R0.1 CC(=CCO)C#C TS31372 [1,1,0,0,0,0|2,0,0]=4 741 B6R0.1 CC(=NO)C=NO TS03930 [1,1,0,0,0,0|2,0,0]=4 742 B6R0.1 CC=CC(=O)OC TS56315 [1,1,0,0,0,0|1,0,1]=4 743 B6R0.1 CCC=C(C)C=O TS03779 [1,1,0,0,0,0|2,0,0]=4 744 B6R0.1 CCCC(=O)OC TS03955 [1,1,0,0,0,0|1,0,1]=4 745 B6R0.1 CCNC(=O)OC TS31636 [1,1,0,0,0,0|2,0,0]=4 746 B6R0.1 CCOC(=O)CO TS56147 [1,1,0,0,0,0|2,0,0]=4 747 B6R0.1 CCOC(=O)NO TS04067 [1,1,0,0,0,0|2,0,0]=4 748 B6R0.1 CCOC(=O)OC TS31662 [1,1,0,0,0,0|2,0,0]=4 749 B6R0.1 COC(=O)C=CN TS31544 [1,1,0,0,0,0|1,0,1]=4 750 B6R0.1 COC(=O)CCBr TS56269 [1,1,0,0,0,0|1,0,1]=4 751 B6R0.1 COC(=O)CCCl TS04939 [1,1,0,0,0,0|1,0,1]=4 752 B6R0.1 COC(=O)CCN TS08577 [1,1,0,0,0,0|1,0,1]=4 753 B6R0.1 COC(=O)CCO TS65233 [1,1,0,0,0,0|0,0,1]=3 754 B6R0.1 COC(=O)CCS TS04824 [1,1,0,0,0,0|0,1,1]=4 755 B6R0.2 C(C(=O)O)C(=O)O TS01463 [1,1,0,0,0,0|0,0,2]=4 756 B6R0.2 C(C(=O)O)C(=O)O TS04061 [1,1,0,0,0,0|0,0,2]=4 757 B6R0.2 C(C(=O)O)C(=O)O TS08896 [1,1,0,0,0,0|0,0,2]=4 758 B6R0.2 C(C(=O)O)C(=O)O TS74524 [1,1,0,0,0,0|0,0,2]=4 759 B6R0.2 CC(=CC(=O)O)C TS03839 [1,1,0,0,0,0|1,0,1]=4 760 B6R0.2 CC(C)CC(=O)O TS03936 [1,1,0,0,0,0|1,0,1]=4 761 B6R0.2 CC(C=C(C)C)O TS03862 [1,1,0,0,0,0|2,0,0]=4 762 B6R0.2 CC(CC(=O)O)Cl TS04943 [1,1,0,0,0,0|1,0,1]=4 763 B6R0.2 CC(CC(=O)O)O TS31666 [1,1,0,0,0,0|0,0,1]=3 764 B6R0.2 CC(CC(=O)[O-])O TS94900 [1,1,0,0,0,0|0,0,2]=4 765 B6R0.2 C[C@@H](CC(=O)O)N TS33131 [1,1,0,0,0,0|1,0,1]=4 766 B6R0.2 C[C@@H](CC(=O)O)N TS37311 [1,1,0,0,0,0|1,0,1]=4 767 B6R0.2 C[C@@H](CC(=O)O)O TS31673 [1,1,0,0,0,0|0,0,1]=3 768 B6R0.2 C[C@@H](CC(=O)[O-])O TS05129 [1,1,0,0,0,0|0,0,2]=4 769 B6R0.2 C[C@H](CC(=O)O)N TS00214 [1,1,0,0,0,0|1,0,1]=4 770 B6R0.2 C[C@H](CC(=O)[O-])O TS05130 [1,1,0,0,0,0|0,0,2]=4 771 B6R0.4 C#CCCC(=O)O TS03769 [1,1,0,0,0,0|1,0,1]=4 772 B6R0.4 C(C#CC(=O)O)O TS31490 [1,1,0,0,0,0|0,0,1]=3 773 B6R0.4 C(C=CC(=O)O)Br TS42842 [1,1,0,0,0,0|1,0,0]=3 774 B6R0.4 C(C=CC(=O)O)O TS31577 [1,1,0,0,0,0|0,0,0]=2 775 B6R0.4 C(CC(=O)O)C#N TS02729 [1,1,0,0,0,0|1,0,1]=4 776 B6R0.4 C(CC(=O)O)C=O TS31586 [1,1,0,0,0,0|0,0,2]=4 777 B6R0.4 C(CC(=O)O)CBr TS39744 [1,1,0,0,0,0|1,0,1]=4 778 B6R0.4 C(CC(=O)O)CI TS44433 [1,1,0,0,0,0|1,0,1]=4 779 B6R0.4 C(CC(=O)O)CN TS31643 [1,1,0,0,0,0|1,0,1]=4 780 B6R0.4 C(CC(=O)[O-])CO TS01692 [1,1,0,0,0,0|0,0,2]=4 781 B6R0.4 C(CO)NC(=O)N TS04021 [1,1,0,0,0,0|1,0,1]=4 782 B6R0.4 C=CC=CC(=O)O TS03760 [1,1,0,0,0,0|1,0,1]=4 783 B6R0.4 C=CCCC(=O)O TS31497 [1,1,0,0,0,0|1,0,1]=4 784 B6R0.4 CC(=CCCO)C TS03867 [1,1,0,0,0,0|2,0,0]=4 785 B6R0.4 CC(=CCO[SiH3])C TS04642 [1,1,0,0,0,0|2,0,0]=4 786 B6R0.4 CC(=O)C=COC TS03850 [1,1,0,0,0,0|1,0,1]=4 787 B6R0.4 CC(=O)CCCO TS39779 [1,1,0,0,0,0|1,0,1]=4 788 B6R0.4 CC(=O)NCCO TS03989 [1,1,0,0,0,0|1,0,1]=4 789 B6R0.4 CC(=O)OCCO TS31665 [1,1,0,0,0,0|1,0,1]=4 790 B6R0.4 CCC#CC(=O)O TS03759 [1,1,0,0,0,0|1,0,1]=4 791 B6R0.4 CCC=CC(=O)C TS31424 [1,1,0,0,0,0|2,0,0]=4 792 B6R0.4 CCC=CC(=O)O TS03448 [1,1,0,0,0,0|1,0,0]=3 793 B6R0.4 CCC=CC(=O)O TS31503 [1,1,0,0,0,0|1,0,0]=3 794 B6R0.4 CCCCC(=O)O TS03958 [1,1,0,0,0,0|1,0,1]=4 795 B6R0.4 CCNCC(=O)O TS01936 [1,1,0,0,0,0|1,0,1]=4 796 B6R0.4 CCOCC(=O)O TS16814 [1,1,0,0,0,0|1,0,1]=4 797 B6R0.4 CCSCC(=O)O TS04822 [1,1,0,0,0,0|1,0,1]=4 798 B6R0.4 CNCCC(=O)O TS03990 [1,1,0,0,0,0|1,0,1]=4 799 B6R0.4 COCCC(=O)O TS31660 [1,1,0,0,0,0|0,0,1]=3 800 B6R0.5 C(CP(=O)(O)O)O TS36098 [1,1,0,0,0,0|1,0,1]=4 801 B6R0.5 C(CS(=O)(=O)O)O TS01831 [1,1,0,0,0,0|1,0,1]=4 802 B6R0.8 C(O)P(=O)(CO)O TS36099 [1,1,0,0,0,0|1,0,1]=4 803 B6R0.8 CC(C)(CO)C=O TS56179 [1,1,0,0,0,0|1,0,1]=4 804 B6R0.9 C(C(=NO)CO)O TS04072 [1,1,0,0,0,0|0,0,2]=4 805 B6R0.9 CCC(=CC)C=O TS31448 [1,1,0,0,0,0|2,0,0]=4 806 B6R0.7 C(=O)([O-])P(=O)(O)O TS74572 [1,1,0,0,0,0|1,0,1]=4 807 B6R0.7 CC(=O)C(C)(C)O TS31591 [1,1,0,0,0,0|1,0,1]=4 808 B6R0.7 CC(C(=O)O)(Cl)Cl TS06816 [1,1,0,0,0,0|1,0,1]=4 809 B6R0.7 CC(C(=O)O)(F)F TS04179 [1,1,0,0,0,0|1,0,1]=4 810 B6R0.7 CC(C)(C(=O)O)Br TS12333 [1,1,0,0,0,0|1,0,1]=4 811 B6R0.7 CC(C)(C(=O)O)F TS31729 [1,1,0,0,0,0|1,0,1]=4 812 B6R0.7 CC(C)(C(=O)O)N TS59938 [1,1,0,0,0,0|1,0,1]=4 813 B6R0.7 CC(C)(C(=O)O)O TS39665 [1,1,0,0,0,0|0,0,2]=4 814 B6R0.7 CC(C)(C(=O)O)S TS16701 [1,1,0,0,0,0|0,1,1]=4 815 B6R0.7 CC(C)(C)C(=O)O TS59813 [1,1,0,0,0,0|1,0,1]=4 816 B8R0.5 C(C#N)C(=O)NC(=O)N TS05244 [0,1,0,0,0,1|2,0,0]=4 817 B8R0.5 C(CCl)C(=O)NC(=O)N TS09962 [0,1,0,0,0,1|2,0,0]=4 818 B8R0.5 CCCC(=CC(=O)O)C TS36312 [0,1,0,0,0,1|2,0,0]=4 819 B8R0.5 CCNC(=O)CC(=O)C TS05458 [0,1,0,0,0,1|2,0,0]=4 820 B8R0.5 CCOC(=O)CC(=O)C TS41089 [0,1,0,0,0,1|2,0,0]=4 821 B8R0.5 CCOC(=O)CC(=O)C TS59779 [0,1,0,0,0,1|2,0,0]=4 822 B8R0.5 CCOC(=O)CC(=O)N TS01462 [0,1,0,0,0,1|2,0,0]=4 823 B8R0.5 CCOC(=O)CC(=O)O TS39886 [0,1,0,0,0,1|1,0,0]=3 824 B8R0.5 CCOC(=O)NC(=O)C TS05638 [0,1,0,0,0,1|2,0,0]=4 825 B8R0.5 CCOC(=O)NC(=O)N TS36645 [0,1,0,0,0,1|2,0,0]=4 826 B8R0.19 C(C(=O)OC(=O)CBr)Br TS68324 [0,1,0,0,0,1|2,0,0]=4 827 B8R0.19 C(C(=O)OC(=O)CN)N TS32046 [0,1,0,0,0,1|2,0,0]=4 828 B8R0.19 C(C(=O)O[Tl])C(=O)O[Tl] TS72799 [0,1,0,0,0,1|2,0,0]=4 829 B8R0.19 CCC(=O)CC(=O)CC TS36297 [0,1,0,0,0,1|2,0,0]=4 830 B8R0.19 CCC(=O)CC(=O)OC TS02305 [0,1,0,0,0,1|1,0,0]=3 831 B8R0.19 CCC(=O)OC(=O)CC TS39924 [0,1,0,0,0,1|2,0,0]=4 832 B8R0.19 COC(=O)CC(=O)CCl TS56294 [0,1,0,0,0,1|1,0,0]=3 833 B8R0.19 COC(=O)CC(=O)OC TS22955 [0,1,0,0,0,1|2,0,0]=4 834 B8R0.19 COC(=O)C[C@@H](CO)O TS05870 [0,1,0,0,0,1|0,0,2]=4 835 B8R0.19 COC(=O)OC(=O)OC TS05864 [0,1,0,0,0,1|2,0,0]=4 836 B8R0.23 C(=O)(C(=O)O)NC(=O)N TS05697 [0,1,0,0,0,1|1,0,1]=4 837 B8R0.23 C(C(=O)C(=O)O)C(=O)O TS05694 [0,1,0,0,0,1|0,0,1]=3 838 B8R0.23 C=C(CC(=O)O)C(=O)O TS00102 [0,1,0,0,0,1|1,0,1]=4 839 B8R0.23 CC(=CC(=O)O)C(=O)O TS36451 [0,1,0,0,0,1|1,0,1]=4 840 B8R0.23 CC(=CC(=O)O)C(=O)O TS36455 [0,1,0,0,0,1|1,0,1]=4 841 B8R0.23 CC(=O)CC(=O)C(F)F TS06039 [0,1,0,0,0,1|2,0,0]=4 842 B8R0.23 C[C@@H]([C@H](CC(=O)O)N)O TS45051 [0,1,0,0,0,1|1,0,1]=4 843 B8R0.34 C(C(=O)O)P(=O)(O)OO TS13103 [0,1,0,0,0,1|2,0,0]=4 844 B8R0.3 CCOC(=O)C(=C)CBr TS00209 [0,2,0,0,0,0|2,0,0]=4 845 B8R0.3 CCOC(=O)C(=C)CCl TS40705 [0,2,0,0,0,0|2,0,0]=4 846 B8R0.3 CCOC(=O)C(=C)CO TS08483 [0,2,0,0,0,0|1,0,0]=3 847 B8R0.3 CCOC(=O)C(=NO)Cl TS55909 [0,2,0,0,0,0|2,0,0]=4 848 B8R0.3 CCOC(=O)C(=O)CBr TS56142 [0,2,0,0,0,0|1,0,0]=3 849 B8R0.3 CCOC(=O)[C@@H](CO)N TS45049 [0,2,0,0,0,0|1,0,1]=4 850 B8R0.3 CCOC(=O)[C@H](CO)N TS45053 [0,2,0,0,0,0|1,0,1]=4 851 B8R0.3 COCC(C(=O)OC)Br TS53797 [0,2,0,0,0,0|1,0,1]=4 852 B8R0.8 C(CON)C(C(=O)O)N TS39138 [0,2,0,0,0,0|1,0,1]=4 853 B8R0.8 C(CON)[C@@H](C(=O)O)N TS36804 [0,2,0,0,0,0|1,0,1]=4 854 B8R0.8 C(CON)[C@H](C(=O)O)N TS36805 [0,2,0,0,0,0|1,0,1]=4 855 B8R0.8 CC(=C)C(=O)NCCO TS36409 [0,2,0,0,0,0|2,0,0]=4 856 B8R0.8 CC(=C)C(=O)NCOC TS36403 [0,2,0,0,0,0|2,0,0]=4 857 B8R0.8 CC(=C)C(=O)OCCO TS05522 [0,2,0,0,0,0|2,0,0]=4 858 B8R0.8 CC(C(=O)NCCO)O TS05811 [0,2,0,0,0,0|1,0,1]=4 859 B8R0.8 CCCC=C(C)C(=O)O TS36301 [0,2,0,0,0,0|2,0,0]=4 860 B8R0.8 CCCCC(=O)C(=O)C TS05337 [0,2,0,0,0,0|2,0,0]=4 861 B8R0.8 CCCCC(=O)C(=O)[O-] TS41093 [0,2,0,0,0,0|1,0,1]=4 862 B8R0.8 CCCOC(=O)C(=O)C TS40210 [0,2,0,0,0,0|2,0,0]=4 863 B8R0.8 CSCCC(=O)C(=O)[O-] TS12781 [0,2,0,0,0,0|0,1,1]=4 864 B8R0.12 COCC(C(=O)O)(F)F TS92673 [0,2,0,0,0,0|1,0,1]=4 865 B8R0.15 CCC(C(=O)O)NC=O TS05645 [0,2,0,0,0,0|1,0,1]=4 866 B8R0.15 CCC[C@@H](CO)C(=O)O TS36660 [0,2,0,0,0,0|1,0,1]=4 867 B8R0.13 CC(C)(CO)C(=O)OC TS36661 [0,2,0,0,0,0|1,0,1]=4 868 B8R0.36 CC(CO)(CO)C(=O)O TS05873 [0,2,0,0,0,0|0,0,2]=4 869 B8R0.27 C(=O)(C(=O)O)C(F)(F)F TS42105 [0,2,0,0,0,0|1,0,0]=3 870 B8R0.27 C=C(C(=O)O)C(F)(F)F TS47098 [0,2,0,0,0,0|2,0,0]=4 871 B8R0.27 CC(C)(C(C(=O)O)N)O TS05818 [0,2,0,0,0,0|1,0,1]=4 872 B8R0.27 CC(C)(C)C(=O)C(=O)O TS05518 [0,2,0,0,0,0|1,0,0]=3 873 B8R0.27 CC(C)([C@@H](C(=O)O)N)O TS08122 [0,2,0,0,0,0|1,0,1]=4 874 B8R0.27 CC(C)([C@H](C(=O)O)N)O TS46604 [0,2,0,0,0,0|1,0,1]=4 875 B8R0.18 CCC(C(=O)O)C(=O)O TS01464 [0,2,0,0,0,0|1,0,1]=4 876 B8R0.18 C[C@H]([C@@H](C(=O)O)NC)O TS36744 [0,2,0,0,0,0|1,0,1]=4 877 B6R1.2 C1C=CC(=O)O1 TS03476 [1,0,0,1,0,0|1,0,1]=4 878 B6R1.2 C1COC(=O)N1 TS03552 [1,0,0,1,0,0|2,0,0]=4 879 B6R1.2 C1COC(=O)O1 TS71793 [1,0,0,1,0,0|2,0,0]=4 880 B6R1.2 C1COCC1=O TS01440 [1,0,0,1,0,0|1,0,1]=4 881 B6R1.2 CC1=CCCO1 TS03492 [1,0,0,1,0,0|2,0,0]=4 882 B6R1.11 C1C(O1)C(=O)N TS03556 [1,0,0,1,0,0|1,0,1]=4 883 B6R1.11 C1C(O1)C(=O)O TS71796 [1,0,0,1,0,0|0,0,1]=3 884 B6R1.11 C1CC1C(=O)O TS55832 [1,0,0,1,0,0|1,0,1]=4 885 B6R1.11 CC(=O)C1CO1 TS03532 [1,0,0,1,0,0|1,0,1]=4 886 B8R1.1 C1C(OC(=O)O1)CO TS04697 [0,0,0,1,0,1|1,0,1]=4 887 B8R1.1 Cc1cc(no1)CO TS70625 [0,0,0,1,0,1|2,0,0]=4 888 B8R1.1 c1c(nc(o1)Cl)CO TS46507 [0,0,0,1,0,1|2,0,0]=4 889 B8R1.4 C1C(=O)COCC1=O TS39664 [0,0,0,1,0,1|1,0,0]=3 890 B8R1.4 C1C(=O)CSCC1=O TS86965 [0,0,0,1,0,1|1,1,0]=4 891 B8R1.4 C1C(=O)NC(=O)CN1 TS59350 [0,0,0,1,0,1|2,0,0]=4 892 B8R1.4 C1C(=O)OC(=O)CO1 TS32177 [0,0,0,1,0,1|1,0,0]=3 893 B8R1.4 C1C(=O)OC(=S)CO1 TS36655 [0,0,0,1,0,1|1,1,0]=4 894 B8R1.4 C1CC(=O)CC(=O)C1 TS39841 [0,0,0,1,0,1|2,0,0]=4 895 B8R1.4 C1CC(=O)NC(=O)C1 TS04369 [0,0,0,1,0,1|2,0,0]=4 896 B8R1.4 C1CC(=O)OC(=O)C1 TS56168 [0,0,0,1,0,1|2,0,0]=4 897 B8R1.4 C1CNC(=O)CC1=O TS00654 [0,0,0,1,0,1|2,0,0]=4 898 B8R1.4 C1CNC(=O)NC1=O TS32045 [0,0,0,1,0,1|2,0,0]=4 899 B8R1.4 C1CNC(=O)OC1=O TS04515 [0,0,0,1,0,1|2,0,0]=4 900 B8R1.18 CC1=CC(=O)OC1O TS32042 [0,0,0,1,0,1|1,0,0]=3 901 B8R1.18 CC1C(=O)C=C(O1)C TS31920 [0,0,0,1,0,1|2,0,0]=4 902 B8R1.18 CC1C(=O)NC(=O)N1 TS32050 [0,0,0,1,0,1|2,0,0]=4 903 B8R1.18 CC1CC(=O)OC1=O TS32036 [0,0,0,1,0,1|2,0,0]=4 904 B8R1.18 C[C@H]1C(=O)OC(=O)N1 TS04514 [0,0,0,1,0,1|2,0,0]=4 905 B8R1.34 C1C(CO1)CC(=O)O TS86855 [0,0,0,1,0,1|1,0,1]=4 906 B8R1.5 C1CCC(=O)C(=O)C1 TS46777 [0,1,0,1,0,0|2,0,0]=4 907 B8R1.5 C1CNC(=O)C(=O)N1 TS32054 [0,1,0,1,0,0|2,0,0]=4 908 B8R1.7 C1C(=NC=N1)C(=O)O TS04278 [0,1,0,1,0,0|2,0,0]=4 909 B8R1.7 C1CC=C(C1)C(=O)O TS60207 [0,1,0,1,0,0|2,0,0]=4 910 B8R1.7 C1COC=C1C(=O)O TS32035 [0,1,0,1,0,0|1,0,0]=3 911 B8R1.7 C1COCC1C(=O)O TS59430 [0,1,0,1,0,0|1,0,1]=4 912 B8R1.7 C1COC[C@@H]1C(=O)O TS08087 [0,1,0,1,0,0|1,0,1]=4 913 B8R1.7 C1COC[C@H]1C(=O)O TS32191 [0,1,0,1,0,0|1,0,1]=4 914 B8R1.7 c1c(con1)C(=O)O TS56204 [0,1,0,1,0,0|1,0,1]=4 915 B8R1.7 c1c(nco1)C(=O)O TS00378 [0,1,0,1,0,0|1,0,1]=4 916 B8R1.7 c1c(non1)C(=O)O TS59880 [0,1,0,1,0,0|1,0,1]=4 917 B8R1.7 c1cocc1C(=O)O TS02783 [0,1,0,1,0,0|1,0,1]=4 918 B8R1.7 c1cocc1C(=O)O TS13775 [0,1,0,1,0,0|1,0,1]=4 919 B8R1.7 c1conc1C(=O)O TS00353 [0,1,0,1,0,0|1,0,1]=4 920 B8R1.23 C1C(CC1O)C(=O)O TS89594 [0,1,0,1,0,0|1,0,1]=4 921 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)O TS91710 [0,1,0,1,0,0|1,0,1]=4 922 B8R1.78 C1C(CO1)(C(=O)O)N TS88650 [0,1,0,1,0,0|1,0,1]=4 923 B8R1.78 CC1(COC1)C(=O)O TS32182 [0,1,0,1,0,0|1,0,1]=4 924 B8R1.11 C1CC(=O)C(=C1)CO TS31910 [0,1,0,1,0,0|2,0,0]=4 925 B8R1.25 c1(c(c(=O)c1=O)O)O TS16630 [0,1,0,1,0,0|0,0,1]=3 926 B8R1.39 CC1(CO1)C(=O)OC TS32184 [0,1,0,1,0,0|1,0,1]=4 927 B8R1.50 C1C(=O)C(C(=O)O1)Cl TS05937 [0,1,0,1,0,0|1,0,1]=4 928 B8R1.50 C1CC(=O)N(C1=O)O TS39608 [0,1,0,1,0,0|2,0,0]=4 929 B8R1.50 C1[C@H]([C@H](C(=O)O1)O)O TS04694 [0,1,0,1,0,0|0,0,2]=4 930 B8R0.9 C(C(=O)NCC(=O)O)N TS36650 [0,0,0,0,0,2|1,0,0]=3 931 B8R0.9 C(C(=O)NCC(=O)O)N TS44935 [0,0,0,0,0,2|1,0,0]=3 932 B8R0.9 C(C(=O)O)NC(=O)CCl TS41061 [0,0,0,0,0,2|1,0,0]=3 933 B8R0.9 C(CC(=O)O)C(=O)CN TS43267 [0,0,0,0,0,2|1,0,0]=3 934 B8R0.9 C(CC(=O)O)C(=O)CN TS71377 [0,0,0,0,0,2|1,0,0]=3 935 B8R0.9 CC(=NO)CCC(=O)O TS05643 [0,0,0,0,0,2|2,0,0]=4 936 B8R0.9 CC(=O)OCC(=O)CCl TS09959 [0,0,0,0,0,2|2,0,0]=4 937 B8R0.9 CNC(=O)C=CC(=O)O TS05434 [0,0,0,0,0,2|2,0,0]=4 938 B8R0.9 CNC(=O)CCC(=O)O TS05642 [0,0,0,0,0,2|2,0,0]=4