0 B3R0.2 C=C(C)Br 27228 [0,0,0,0,0,0|3,0,0]=3 1 B3R0.2 CB(O)O 6018 [0,0,0,0,0,0|3,0,1]=4 2 B3R0.2 CC(=O)Cl 17265 [0,0,0,0,0,0|2,0,0]=2 3 B3R0.2 CC(=O)O 22173 [0,0,0,0,0,0|2,0,0]=2 4 B3R0.2 CC(=O)[O-] 10966 [0,0,0,0,0,0|2,0,0]=2 5 B3R0.2 CC(=O)[O-] 18178 [0,0,0,0,0,0|2,0,0]=2 6 B3R0.2 CC(=O)[O-] 26340 [0,0,0,0,0,0|2,0,0]=2 7 B3R0.2 CC(=O)[O-] 3997 [0,0,0,0,0,0|2,0,0]=2 8 B3R0.2 CC(C)Br 18655 [0,0,0,0,0,0|3,0,1]=4 9 B3R0.2 CC(C)I 21400 [0,0,0,0,0,0|3,0,1]=4 10 B3R0.2 CC(F)F 21302 [0,0,0,0,0,0|3,0,1]=4 11 B3R0.2 CC(O)=S 28961 [0,0,0,0,0,0|2,0,1]=3 12 B3R0.2 CC([O-])=S 25455 [0,0,0,0,0,0|2,0,1]=3 13 B3R0.2 CN(C)C 18299 [0,0,0,0,0,0|4,0,0]=4 14 B3R0.2 CP(C)C 20413 [0,0,0,0,0,0|4,0,0]=4 15 B3R0.2 CS(=O)[O-] 28957 [0,0,0,0,0,0|3,0,0]=3 16 B3R0.2 CS(C)=O 44865 [0,0,0,0,0,0|3,0,0]=3 17 B3R0.2 C[PH](C)=O 29395 [0,0,0,0,0,0|3,0,0]=3 18 B3R0.2 C[S+](C)C 44700 [0,0,0,0,0,0|4,0,0]=4 19 B3R0.2 ClC(Br)Br 12531 [0,0,0,0,0,0|3,0,1]=4 20 B3R0.2 Cl[Ru](Cl)Cl 7652 [0,0,0,0,0,0|4,0,0]=4 21 B3R0.2 IC(I)I 28148 [0,0,0,0,0,0|3,0,1]=4 22 B3R0.2 N=C(N)N 21372 [0,0,0,0,0,0|1,0,0]=1 23 B3R0.2 N=C(N)N 36005 [0,0,0,0,0,0|1,0,0]=1 24 B3R0.2 O=C([O-])O 23592 [0,0,0,0,0,0|2,0,0]=2 25 B3R0.2 O=C([O-])[O-] 19981 [0,0,0,0,0,0|2,0,0]=2 26 B3R0.2 O=C([O-])[O-] 26167 [0,0,0,0,0,0|2,0,0]=2 27 B3R0.2 O=I(=O)[O-] 23596 [0,0,0,0,0,0|3,0,0]=3 28 B3R0.2 O=I(=O)[O-] 35037 [0,0,0,0,0,0|3,0,0]=3 29 B3R0.2 O=S(Br)Br 2023 [0,0,0,0,0,0|3,0,0]=3 30 B3R0.2 O=[Os](=O)=O 29022 [0,0,0,0,0,0|3,0,0]=3 31 B3R0.2 OB(O)O 10918 [0,0,0,0,0,0|3,0,1]=4 32 B3R0.2 PC(Cl)Cl 6473 [0,0,0,0,0,0|2,1,1]=4 33 B3R0.2 [O-]B([O-])[O-] 36100 [0,0,0,0,0,0|3,0,1]=4 34 B2R0.1 CCI 21355 [1,0,0,0,0,0|2,0,1]=4 35 B2R0.1 CCN 45201 [1,0,0,0,0,0|1,0,1]=3 36 B2R0.1 CC[O-] 26132 [1,0,0,0,0,0|1,0,2]=4 37 B2R0.1 CNC 18186 [1,0,0,0,0,0|3,0,0]=4 38 B2R0.1 CSC 14218 [1,0,0,0,0,0|3,0,0]=4 39 B2R0.1 CSC 36251 [1,0,0,0,0,0|3,0,0]=4 40 B2R0.1 C[Mg]Br 20745 [1,0,0,0,0,0|3,0,0]=4 41 B2R0.1 ClCBr 2209 [1,0,0,0,0,0|2,0,1]=4 42 B2R0.1 Cl[Co]Cl 25246 [1,0,0,0,0,0|3,0,0]=4 43 B2R0.1 FCBr 2382 [1,0,0,0,0,0|2,0,1]=4 44 B2R0.1 FCCl 35673 [1,0,0,0,0,0|2,0,1]=4 45 B2R0.1 N#CBr 12515 [1,0,0,0,0,0|1,0,2]=4 46 B2R0.1 N#C[Cu] 24249 [1,0,0,0,0,0|1,0,2]=4 47 B2R0.1 N#C[O-] 23312 [1,0,0,0,0,0|0,0,3]=4 48 B2R0.1 O=[PH2][O-] 12707 [1,0,0,0,0,0|2,0,0]=3 49 B4R0.1 C#CC(=O)O 23201 [0,1,0,0,0,0|2,0,0]=3 50 B4R0.1 C#CC(C)=O 2024 [0,1,0,0,0,0|2,0,0]=3 51 B4R0.1 C=C(C)CCl 20429 [0,1,0,0,0,0|3,0,0]=4 52 B4R0.1 C=C(Cl)C#N 15121 [0,1,0,0,0,0|2,0,1]=4 53 B4R0.1 C=CC(=O)O 21090 [0,1,0,0,0,0|2,0,0]=3 54 B4R0.1 C=CC(N)=O 14147 [0,1,0,0,0,0|1,0,0]=2 55 B4R0.1 C=C[N+](=O)[O-] 14436 [0,1,0,0,0,0|3,0,0]=4 56 B4R0.1 CC(=O)CBr 24199 [0,1,0,0,0,0|2,0,0]=3 57 B4R0.1 CC(C)=CBr 29713 [0,1,0,0,0,0|3,0,0]=4 58 B4R0.1 CC(C)NN 26972 [0,1,0,0,0,0|2,0,1]=4 59 B4R0.1 CC=C(C)C 2026 [0,1,0,0,0,0|3,0,0]=4 60 B4R0.1 CCC([NH-])=O 10938 [0,1,0,0,0,0|1,0,1]=3 61 B4R0.1 CCS(=O)[O-] 24643 [0,1,0,0,0,0|3,0,0]=4 62 B4R0.1 CC[C@@H](C)N 6741 [0,1,0,0,0,0|2,0,1]=4 63 B4R0.1 CC[C@H](C)N 6743 [0,1,0,0,0,0|2,0,1]=4 64 B4R0.1 CN(C)C=O 23341 [0,1,0,0,0,0|3,0,0]=4 65 B4R0.1 CNC(C)C 10279 [0,1,0,0,0,0|2,0,1]=4 66 B4R0.1 CNC(N)=S 35584 [0,1,0,0,0,0|0,1,0]=2 67 B4R0.1 COC(C)=N 2122 [0,1,0,0,0,0|1,0,2]=4 68 B4R0.1 CSC(=N)N 20041 [0,1,0,0,0,0|0,1,1]=3 69 B4R0.1 C[C@@H](N)CN 29215 [0,1,0,0,0,0|1,0,1]=3 70 B4R0.1 C[C@@H](N)CO 9884 [0,1,0,0,0,0|1,0,2]=4 71 B4R0.1 C[C@@H](O)CN 5721 [0,1,0,0,0,0|1,0,2]=4 72 B4R0.1 C[C@H](N)CN 15232 [0,1,0,0,0,0|1,0,1]=3 73 B4R0.1 C[C@H](N)CO 5710 [0,1,0,0,0,0|1,0,2]=4 74 B4R0.1 C[C@H](O)CN 5720 [0,1,0,0,0,0|1,0,2]=4 75 B4R0.1 C\C(N)=N\O 31948 [0,1,0,0,0,0|1,0,1]=3 76 B4R0.1 C\C=C(/C)Br 29073 [0,1,0,0,0,0|3,0,0]=4 77 B4R0.1 N=C(N)CCl 20222 [0,1,0,0,0,0|1,0,1]=3 78 B4R0.1 NC(=O)CBr 31995 [0,1,0,0,0,0|1,0,0]=2 79 B4R0.1 NC(=O)CI 12542 [0,1,0,0,0,0|1,0,0]=2 80 B4R0.1 NCC(=O)O 18924 [0,1,0,0,0,0|1,0,0]=2 81 B4R0.1 NCC(=O)[O-] 26210 [0,1,0,0,0,0|1,0,0]=2 82 B4R0.1 NCC(=O)[O-] 9921 [0,1,0,0,0,0|1,0,0]=2 83 B4R0.1 NCC(N)=O 13019 [0,1,0,0,0,0|0,0,0]=1 84 B4R0.1 NNC(N)=O 15701 [0,1,0,0,0,0|0,0,0]=1 85 B4R0.1 NNC(N)=S 13594 [0,1,0,0,0,0|0,1,0]=2 86 B4R0.1 O=C(Cl)CBr 24880 [0,1,0,0,0,0|2,0,0]=3 87 B4R0.1 O=C(O)CBr 13144 [0,1,0,0,0,0|2,0,0]=3 88 B4R0.1 O=CC(=O)O 19965 [0,1,0,0,0,0|2,0,0]=3 89 B4R0.1 ON=C(Br)Br 18640 [0,1,0,0,0,0|2,0,1]=4 90 B4R0.3 CC(C)(C)N 18255 [0,1,0,0,0,0|2,0,1]=4 91 B4R0.3 CP(=O)(Cl)Cl 25538 [0,1,0,0,0,0|3,0,0]=4 92 B4R0.3 CS(=O)(=O)Cl 1917 [0,1,0,0,0,0|3,0,0]=4 93 B4R0.3 CS(=O)(=O)O 11149 [0,1,0,0,0,0|3,0,0]=4 94 B4R0.3 CS(=O)(=O)[O-] 11154 [0,1,0,0,0,0|3,0,0]=4 95 B4R0.3 CS(=O)(=O)[O-] 2058 [0,1,0,0,0,0|3,0,0]=4 96 B4R0.3 NS(=O)(=O)Cl 21857 [0,1,0,0,0,0|2,0,0]=3 97 B4R0.3 O=I(=O)(=O)O 10330 [0,1,0,0,0,0|3,0,0]=4 98 B4R0.3 O=I(=O)(=O)[O-] 21354 [0,1,0,0,0,0|3,0,0]=4 99 B4R0.3 O=P(Br)(Br)Br 16710 [0,1,0,0,0,0|3,0,0]=4 100 B4R0.3 O=P([O-])([O-])[O-] 32371 [0,1,0,0,0,0|3,0,0]=4 101 B4R0.3 O=P([O-])([O-])[O-] 36056 [0,1,0,0,0,0|3,0,0]=4 102 B4R0.3 O=S(=O)(Cl)Cl 25435 [0,1,0,0,0,0|3,0,0]=4 103 B4R0.3 O=S(=O)(O)O 15719 [0,1,0,0,0,0|3,0,0]=4 104 B4R0.3 O=S(=O)(O)O 23245 [0,1,0,0,0,0|3,0,0]=4 105 B4R0.3 O=S(=O)(O)O 27282 [0,1,0,0,0,0|3,0,0]=4 106 B4R0.3 O=S(=O)(O)O 35641 [0,1,0,0,0,0|3,0,0]=4 107 B4R0.3 O=S(=O)([O-])[O-] 31942 [0,1,0,0,0,0|3,0,0]=4 108 B4R0.3 O=S(=O)([O-])[O-] 31944 [0,1,0,0,0,0|3,0,0]=4 109 B4R1.2 CC1=CC1 18904 [0,0,0,1,0,0|3,0,0]=4 110 B1R0.1 CF 29083 [2,0,0,0,0,0|1,0,1]=4 111 B1R0.1 CN 29301 [2,0,0,0,0,0|0,0,1]=3 112 B1R0.1 C[S-] 7072 [2,0,0,0,0,0|0,1,1]=4 113 B1R0.1 ClI 21352 [2,0,0,0,0,0|2,0,0]=4 114 B1R0.1 NN 17422 [2,0,0,0,0,0|0,0,0]=2 115 B1R0.1 NN 21005 [2,0,0,0,0,0|0,0,0]=2 116 B1R0.1 NN 26395 [2,0,0,0,0,0|0,0,0]=2 117 B1R0.1 NO 23590 [2,0,0,0,0,0|0,0,1]=3 118 B1R0.1 [C-]#[O+] 35949 [2,0,0,0,0,0|0,0,2]=4 119 B3R0.1 C#CCN 18842 [1,1,0,0,0,0|1,0,1]=4 120 B3R0.1 C#CCN 18845 [1,1,0,0,0,0|1,0,1]=4 121 B3R0.1 C=CC=O 23303 [1,1,0,0,0,0|1,0,0]=3 122 B3R0.1 C=CCCl 35025 [1,1,0,0,0,0|2,0,0]=4 123 B3R0.1 C=CCI 12655 [1,1,0,0,0,0|2,0,0]=4 124 B3R0.1 C=CCN 19133 [1,1,0,0,0,0|1,0,0]=3 125 B3R0.1 CCNC 10275 [1,1,0,0,0,0|1,0,1]=4 126 B3R0.1 CCNN 16833 [1,1,0,0,0,0|1,0,1]=4 127 B3R0.1 CCON 35706 [1,1,0,0,0,0|1,0,1]=4 128 B3R0.1 CNC=O 35283 [1,1,0,0,0,0|0,0,0]=2 129 B3R0.1 CNOC 25934 [1,1,0,0,0,0|2,0,0]=4 130 B3R0.1 NCCBr 32344 [1,1,0,0,0,0|1,0,1]=4 131 B3R0.1 NCCF 19132 [1,1,0,0,0,0|1,0,1]=4 132 B3R0.1 NCCO 24767 [1,1,0,0,0,0|0,0,2]=4 133 B3R0.1 NNC=O 32333 [1,1,0,0,0,0|0,0,0]=2 134 B5R0.1 CC#CC(=O)O 16226 [0,2,0,0,0,0|2,0,0]=4 135 B5R0.1 CC(=O)NCO 11062 [0,2,0,0,0,0|1,0,0]=3 136 B5R0.1 CC(=O)\C=N\O 13359 [0,2,0,0,0,0|1,0,1]=4 137 B5R0.1 CC(=O)\C=N\O 31878 [0,2,0,0,0,0|1,0,1]=4 138 B5R0.1 CC(C)=CC=O 3075 [0,2,0,0,0,0|2,0,0]=4 139 B5R0.1 CCCC(=N)N 16315 [0,2,0,0,0,0|1,0,1]=4 140 B5R0.1 CCCC(=O)Cl 13241 [0,2,0,0,0,0|2,0,0]=4 141 B5R0.1 CNCC(=O)O 10995 [0,2,0,0,0,0|1,0,0]=3 142 B5R0.1 N#CCC(=O)O 20139 [0,2,0,0,0,0|1,0,1]=4 143 B5R0.1 N#CNC(=N)N 21373 [0,2,0,0,0,0|1,0,0]=3 144 B5R0.1 NCCC(=O)O 10996 [0,2,0,0,0,0|1,0,0]=3 145 B5R0.1 NCCC(N)=O 18936 [0,2,0,0,0,0|0,0,0]=2 146 B5R0.1 O=C(Cl)CCBr 31904 [0,2,0,0,0,0|2,0,0]=4 147 B5R0.1 O=C(Cl)CCCl 13691 [0,2,0,0,0,0|2,0,0]=4 148 B5R0.1 O=C(O)CCCl 13689 [0,2,0,0,0,0|2,0,0]=4 149 B5R0.1 O=C(O)CCO 12598 [0,2,0,0,0,0|2,0,0]=4 150 B5R0.1 O=C(O)CCS 36422 [0,2,0,0,0,0|2,0,0]=4 151 B5R0.1 O=C(O)\C=C\Cl 35750 [0,2,0,0,0,0|2,0,0]=4 152 B5R0.1 O=C(O)\C=C\I 11671 [0,2,0,0,0,0|2,0,0]=4 153 B5R0.3 C#CC(=O)OC 13736 [0,2,0,0,0,0|2,0,0]=4 154 B5R0.3 C=CC(=O)CBr 13741 [0,2,0,0,0,0|2,0,0]=4 155 B5R0.3 C=CC(=O)CO 32353 [0,2,0,0,0,0|2,0,0]=4 156 B5R0.3 CNC(=S)NN 10768 [0,2,0,0,0,0|0,1,0]=3 157 B5R0.3 COC(=O)CN 10899 [0,2,0,0,0,0|1,0,0]=3 158 B5R0.3 COC(=O)CS 10788 [0,2,0,0,0,0|2,0,0]=4 159 B5R0.3 COC(=O)NN 17404 [0,2,0,0,0,0|1,0,0]=3 160 B5R0.3 CSC(=S)NN 35538 [0,2,0,0,0,0|1,1,0]=4 161 B5R0.3 N=C(NN)NN 20888 [0,2,0,0,0,0|1,0,0]=3 162 B5R0.3 NNC(=O)NN 44870 [0,2,0,0,0,0|0,0,0]=2 163 B5R0.3 O=C(CO)CO 4053 [0,2,0,0,0,0|2,0,0]=4 164 B5R0.4 CC(C)(N)CN 28209 [0,2,0,0,0,0|1,0,1]=4 165 B5R0.4 CNS(C)(=O)=O 23217 [0,2,0,0,0,0|2,0,0]=4 166 B5R0.4 NCP(=O)(O)O 44877 [0,2,0,0,0,0|2,0,0]=4 167 B5R0.4 NOS(=O)(=O)O 22758 [0,2,0,0,0,0|2,0,0]=4 168 B5R0.5 C=C(C)C(=O)Cl 45061 [0,2,0,0,0,0|2,0,0]=4 169 B5R0.5 C=C(C)C(=O)[O-] 13118 [0,2,0,0,0,0|2,0,0]=4 170 B5R0.5 C=C(C)C(=O)[O-] 13119 [0,2,0,0,0,0|2,0,0]=4 171 B5R0.5 C=C(C)C(=O)[O-] 21062 [0,2,0,0,0,0|2,0,0]=4 172 B5R0.5 C=C(C)C(=O)[O-] 21065 [0,2,0,0,0,0|2,0,0]=4 173 B5R0.5 CC(=O)C(=O)O 18177 [0,2,0,0,0,0|2,0,0]=4 174 B5R0.5 CC(=O)C(C)Br 12679 [0,2,0,0,0,0|2,0,0]=4 175 B5R0.5 CC(Br)C(=O)Cl 35707 [0,2,0,0,0,0|2,0,0]=4 176 B5R0.5 CC(C)C(=O)Cl 18648 [0,2,0,0,0,0|2,0,0]=4 177 B5R0.5 CC(C)C(N)=O 21345 [0,2,0,0,0,0|1,0,0]=3 178 B5R0.5 CC(Cl)C(=O)O 5746 [0,2,0,0,0,0|2,0,0]=4 179 B5R0.5 CC(F)C(=O)O 13698 [0,2,0,0,0,0|2,0,0]=4 180 B5R0.5 CC(N)C(=O)O 11009 [0,2,0,0,0,0|1,0,0]=3 181 B5R0.5 CC(O)C(=O)O 30331 [0,2,0,0,0,0|2,0,0]=4 182 B5R0.5 CC(O)C(=O)[O-] 20459 [0,2,0,0,0,0|2,0,0]=4 183 B5R0.5 CN(C)C(=N)N 19198 [0,2,0,0,0,0|1,0,0]=3 184 B5R0.5 CN(C)C(=O)Cl 29326 [0,2,0,0,0,0|1,0,0]=3 185 B5R0.5 CN(C)C(=S)Cl 35206 [0,2,0,0,0,0|1,1,0]=4 186 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,2,0,0,0,0|2,0,0]=4 187 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,2,0,0,0,0|2,0,0]=4 188 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,2,0,0,0,0|1,0,0]=3 189 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,2,0,0,0,0|0,0,0]=2 190 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,2,0,0,0,0|2,0,0]=4 191 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,2,0,0,0,0|2,0,0]=4 192 B5R0.5 C[C@H](N)C(=O)O 12862 [0,2,0,0,0,0|1,0,0]=3 193 B5R0.5 C[C@H](N)C(N)=O 5715 [0,2,0,0,0,0|0,0,0]=2 194 B5R0.5 C[C@H](O)C(=O)O 26021 [0,2,0,0,0,0|2,0,0]=4 195 B5R0.5 NC(=O)C(N)=O 17273 [0,2,0,0,0,0|0,0,0]=2 196 B5R0.5 NC(=S)C(N)=S 20269 [0,2,0,0,0,0|0,1,0]=3 197 B5R0.5 NC(=S)[NH2+](=O)[O-] 18093 [0,2,0,0,0,0|1,0,0]=3 198 B5R0.5 O=C(O)C(=O)O 17416 [0,2,0,0,0,0|2,0,0]=4 199 B5R0.5 O=C(O)C(=O)O 22393 [0,2,0,0,0,0|2,0,0]=4 200 B5R0.5 O=C(O)C(F)F 12637 [0,2,0,0,0,0|2,0,0]=4 201 B5R0.5 O=C([O-])C(Cl)Cl 27176 [0,2,0,0,0,0|2,0,0]=4 202 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,2,0,0,0,0|1,0,0]=3 203 B5R1.2 O=C1CCC1 9021 [0,1,0,1,0,0|2,0,0]=4 204 B5R1.2 O=C1CCO1 2546 [0,1,0,1,0,0|2,0,0]=4 205 B5R1.2 O=C1COC1 15880 [0,1,0,1,0,0|2,0,0]=4 206 B5R1.2 O=C1CSC1 25389 [0,1,0,1,0,0|2,0,0]=4