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|3,0,0]=3 2 B3R0.2 CC(=O)Cl 17265 [0,0,0,0,0,0|2,0,1]=3 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|2,0,1]=3 5 B3R0.2 CC(=O)[O-] 18178 [0,0,0,0,0,0|2,0,1]=3 6 B3R0.2 CC(=O)[O-] 26340 [0,0,0,0,0,0|2,0,1]=3 7 B3R0.2 CC(=O)[O-] 3997 [0,0,0,0,0,0|2,0,1]=3 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|2,0,0]=2 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|3,0,1]=4 16 B3R0.2 CS(C)=O 44865 [0,0,0,0,0,0|3,0,1]=4 17 B3R0.2 C[PH](C)=O 29395 [0,0,0,0,0,0|3,0,1]=4 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|2,0,1]=3 26 B3R0.2 O=C([O-])[O-] 26167 [0,0,0,0,0,0|2,0,1]=3 27 B3R0.2 O=I(=O)[O-] 23596 [0,0,0,0,0,0|3,0,1]=4 28 B3R0.2 O=I(=O)[O-] 35037 [0,0,0,0,0,0|3,0,1]=4 29 B3R0.2 O=S(Br)Br 2023 [0,0,0,0,0,0|3,0,1]=4 30 B3R0.2 O=[Os](=O)=O 29022 [0,0,0,0,0,0|3,0,1]=4 31 B3R0.2 OB(O)O 10918 [0,0,0,0,0,0|3,0,0]=3 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|2,0,1]=4 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|2,0,1]=4 51 B4R0.1 C#C[C@@H](C)O 20211 [0,1,0,0,0,0|2,0,1]=4 52 B4R0.1 C=C(C)CCl 20429 [0,1,0,0,0,0|3,0,0]=4 53 B4R0.1 C=C(Cl)C#N 15121 [0,1,0,0,0,0|2,0,1]=4 54 B4R0.1 C=CC(=O)O 21090 [0,1,0,0,0,0|2,0,0]=3 55 B4R0.1 C=CC(N)=O 14147 [0,1,0,0,0,0|1,0,1]=3 56 B4R0.1 CC(=O)CBr 24199 [0,1,0,0,0,0|2,0,1]=4 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(O)CBr 12555 [0,1,0,0,0,0|2,0,1]=4 60 B4R0.1 CC=C(C)C 2026 [0,1,0,0,0,0|3,0,0]=4 61 B4R0.1 CCB(O)O 7960 [0,1,0,0,0,0|3,0,0]=4 62 B4R0.1 CCC(C)O 6718 [0,1,0,0,0,0|2,0,1]=4 63 B4R0.1 CCC([NH-])=O 10938 [0,1,0,0,0,0|1,0,2]=4 64 B4R0.1 CC[C@@H](C)N 6741 [0,1,0,0,0,0|2,0,1]=4 65 B4R0.1 CC[C@@H](C)O 6717 [0,1,0,0,0,0|2,0,1]=4 66 B4R0.1 CC[C@H](C)N 6743 [0,1,0,0,0,0|2,0,1]=4 67 B4R0.1 CNC(C)C 10279 [0,1,0,0,0,0|2,0,1]=4 68 B4R0.1 CNC(N)=S 35584 [0,1,0,0,0,0|0,1,1]=3 69 B4R0.1 COC(C)=N 2122 [0,1,0,0,0,0|1,0,0]=2 70 B4R0.1 COC(Cl)Cl 2376 [0,1,0,0,0,0|2,0,1]=4 71 B4R0.1 CSC(=N)N 20041 [0,1,0,0,0,0|0,1,0]=2 72 B4R0.1 C[C@@H](Cl)CO 8287 [0,1,0,0,0,0|2,0,1]=4 73 B4R0.1 C[C@@H](N)CN 29215 [0,1,0,0,0,0|1,0,2]=4 74 B4R0.1 C[C@@H](N)CO 9884 [0,1,0,0,0,0|1,0,1]=3 75 B4R0.1 C[C@@H](O)CBr 23955 [0,1,0,0,0,0|2,0,1]=4 76 B4R0.1 C[C@@H](O)CCl 14071 [0,1,0,0,0,0|2,0,1]=4 77 B4R0.1 C[C@@H](O)CI 23956 [0,1,0,0,0,0|2,0,1]=4 78 B4R0.1 C[C@@H](O)CN 5721 [0,1,0,0,0,0|1,0,1]=3 79 B4R0.1 C[C@@H](O)CO 5857 [0,1,0,0,0,0|2,0,1]=4 80 B4R0.1 C[C@H](Cl)CO 8285 [0,1,0,0,0,0|2,0,1]=4 81 B4R0.1 C[C@H](N)CN 15232 [0,1,0,0,0,0|1,0,2]=4 82 B4R0.1 C[C@H](N)CO 5710 [0,1,0,0,0,0|1,0,1]=3 83 B4R0.1 C[C@H](O)CBr 20478 [0,1,0,0,0,0|2,0,1]=4 84 B4R0.1 C[C@H](O)CCl 14072 [0,1,0,0,0,0|2,0,1]=4 85 B4R0.1 C[C@H](O)CN 5720 [0,1,0,0,0,0|1,0,1]=3 86 B4R0.1 C[C@H](O)CO 5853 [0,1,0,0,0,0|2,0,1]=4 87 B4R0.1 C\C(N)=N\O 31948 [0,1,0,0,0,0|1,0,0]=2 88 B4R0.1 C\C=C(/C)Br 29073 [0,1,0,0,0,0|3,0,0]=4 89 B4R0.1 N=C(N)CCl 20222 [0,1,0,0,0,0|1,0,0]=2 90 B4R0.1 NC(=O)CBr 31995 [0,1,0,0,0,0|1,0,1]=3 91 B4R0.1 NC(=O)CI 12542 [0,1,0,0,0,0|1,0,1]=3 92 B4R0.1 NCC(=O)O 18924 [0,1,0,0,0,0|1,0,0]=2 93 B4R0.1 NCC(=O)[O-] 26210 [0,1,0,0,0,0|1,0,1]=3 94 B4R0.1 NCC(=O)[O-] 9921 [0,1,0,0,0,0|1,0,1]=3 95 B4R0.1 NCC(N)=O 13019 [0,1,0,0,0,0|0,0,2]=3 96 B4R0.1 NNC(N)=O 15701 [0,1,0,0,0,0|0,0,2]=3 97 B4R0.1 NNC(N)=S 13594 [0,1,0,0,0,0|0,1,1]=3 98 B4R0.1 O=C(Cl)CBr 24880 [0,1,0,0,0,0|2,0,1]=4 99 B4R0.1 O=C(O)CBr 13144 [0,1,0,0,0,0|2,0,0]=3 100 B4R0.1 O=CC(=O)O 19965 [0,1,0,0,0,0|2,0,0]=3 101 B4R0.1 OCC(F)F 26977 [0,1,0,0,0,0|2,0,1]=4 102 B4R0.1 ON=C(Br)Br 18640 [0,1,0,0,0,0|2,0,0]=3 103 B4R0.3 CC(C)(C)N 18255 [0,1,0,0,0,0|2,0,1]=4 104 B4R0.3 CC(C)(C)O 3012 [0,1,0,0,0,0|2,0,1]=4 105 B4R0.3 CC(O)(O)O 21654 [0,1,0,0,0,0|2,0,1]=4 106 B4R0.3 CS(=O)(=O)O 11149 [0,1,0,0,0,0|3,0,0]=4 107 B4R0.3 C[Si](C)(C)O 26363 [0,1,0,0,0,0|2,1,0]=4 108 B4R0.3 NS(=O)(=O)Cl 21857 [0,1,0,0,0,0|2,0,1]=4 109 B4R0.3 O=I(=O)(=O)O 10330 [0,1,0,0,0,0|3,0,0]=4 110 B4R0.3 O=S(=O)(O)O 15719 [0,1,0,0,0,0|3,0,0]=4 111 B4R0.3 O=S(=O)(O)O 23245 [0,1,0,0,0,0|3,0,0]=4 112 B4R0.3 O=S(=O)(O)O 27282 [0,1,0,0,0,0|3,0,0]=4 113 B4R0.3 O=S(=O)(O)O 35641 [0,1,0,0,0,0|3,0,0]=4 114 B4R0.3 O[Si](O)(O)O 23349 [0,1,0,0,0,0|2,1,0]=4 115 B4R1.2 CC1=CC1 18904 [0,0,0,1,0,0|3,0,0]=4 116 B4R1.2 C[C@@H]1CO1 5829 [0,0,0,1,0,0|2,0,1]=4 117 B4R1.2 C[C@H]1CO1 5828 [0,0,0,1,0,0|2,0,1]=4 118 B4R1.2 OC1CC1 34599 [0,0,0,1,0,0|2,0,1]=4 119 B1R0.1 CF 29083 [2,0,0,0,0,0|1,0,1]=4 120 B1R0.1 CN 29301 [2,0,0,0,0,0|0,0,1]=3 121 B1R0.1 C[S-] 7072 [2,0,0,0,0,0|0,1,1]=4 122 B1R0.1 ClI 21352 [2,0,0,0,0,0|2,0,0]=4 123 B1R0.1 NN 17422 [2,0,0,0,0,0|0,0,1]=3 124 B1R0.1 NN 21005 [2,0,0,0,0,0|0,0,1]=3 125 B1R0.1 NN 26395 [2,0,0,0,0,0|0,0,1]=3 126 B1R0.1 NO 23590 [2,0,0,0,0,0|0,0,0]=2 127 B1R0.1 [C-]#[O+] 35949 [2,0,0,0,0,0|0,0,2]=4 128 B3R0.1 C#CCN 18842 [1,1,0,0,0,0|1,0,1]=4 129 B3R0.1 C#CCN 18845 [1,1,0,0,0,0|1,0,1]=4 130 B3R0.1 C=CC=O 23303 [1,1,0,0,0,0|1,0,1]=4 131 B3R0.1 C=CCCl 35025 [1,1,0,0,0,0|2,0,0]=4 132 B3R0.1 C=CCI 12655 [1,1,0,0,0,0|2,0,0]=4 133 B3R0.1 C=CCN 19133 [1,1,0,0,0,0|1,0,0]=3 134 B3R0.1 CCNC 10275 [1,1,0,0,0,0|1,0,1]=4 135 B3R0.1 CCNN 16833 [1,1,0,0,0,0|1,0,1]=4 136 B3R0.1 CCON 35706 [1,1,0,0,0,0|1,0,1]=4 137 B3R0.1 CNC=O 35283 [1,1,0,0,0,0|0,0,1]=3 138 B3R0.1 CNOC 25934 [1,1,0,0,0,0|2,0,0]=4 139 B3R0.1 COCBr 23167 [1,1,0,0,0,0|1,0,1]=4 140 B3R0.1 NCCBr 32344 [1,1,0,0,0,0|1,0,1]=4 141 B3R0.1 NCCF 19132 [1,1,0,0,0,0|1,0,1]=4 142 B3R0.1 NCCO 24767 [1,1,0,0,0,0|0,0,1]=3 143 B3R0.1 NNC=O 32333 [1,1,0,0,0,0|0,0,1]=3 144 B5R0.1 CC#CC(=O)O 16226 [0,2,0,0,0,0|2,0,0]=4 145 B5R0.1 CC(=O)NCO 11062 [0,2,0,0,0,0|1,0,1]=4 146 B5R0.1 CC(=O)\C=N\O 13359 [0,2,0,0,0,0|1,0,1]=4 147 B5R0.1 CC(=O)\C=N\O 31878 [0,2,0,0,0,0|1,0,1]=4 148 B5R0.1 CC(N)CCO 29198 [0,2,0,0,0,0|1,0,1]=4 149 B5R0.1 CCCC(=N)N 16315 [0,2,0,0,0,0|1,0,0]=3 150 B5R0.1 CCOC(=S)[S-] 36079 [0,2,0,0,0,0|2,0,0]=4 151 B5R0.1 CCOC(C)=N 2020 [0,2,0,0,0,0|1,0,0]=3 152 B5R0.1 CNCC(=O)O 10995 [0,2,0,0,0,0|1,0,0]=3 153 B5R0.1 N#CCC(=O)O 20139 [0,2,0,0,0,0|1,0,1]=4 154 B5R0.1 N#CNC(=N)N 21373 [0,2,0,0,0,0|1,0,0]=3 155 B5R0.1 NCCC(=O)O 10996 [0,2,0,0,0,0|1,0,0]=3 156 B5R0.1 NCCC(N)=O 18936 [0,2,0,0,0,0|0,0,2]=4 157 B5R0.1 O=C(O)CCCl 13689 [0,2,0,0,0,0|2,0,0]=4 158 B5R0.1 O=C(O)CCO 12598 [0,2,0,0,0,0|2,0,0]=4 159 B5R0.1 O=C(O)CCS 36422 [0,2,0,0,0,0|2,0,0]=4 160 B5R0.1 O=C(O)\C=C\Cl 35750 [0,2,0,0,0,0|2,0,0]=4 161 B5R0.1 O=C(O)\C=C\I 11671 [0,2,0,0,0,0|2,0,0]=4 162 B5R0.3 C#CC(=O)OC 13736 [0,2,0,0,0,0|2,0,0]=4 163 B5R0.3 C=CC(=O)CO 32353 [0,2,0,0,0,0|2,0,0]=4 164 B5R0.3 CCC(N)CO 14779 [0,2,0,0,0,0|1,0,1]=4 165 B5R0.3 CNC(=S)NN 10768 [0,2,0,0,0,0|0,1,1]=4 166 B5R0.3 COC(=O)CN 10899 [0,2,0,0,0,0|1,0,0]=3 167 B5R0.3 COC(=O)CS 10788 [0,2,0,0,0,0|2,0,0]=4 168 B5R0.3 COC(=O)NN 17404 [0,2,0,0,0,0|1,0,0]=3 169 B5R0.3 CO[C@@H](C)CN 17733 [0,2,0,0,0,0|1,0,1]=4 170 B5R0.3 CO[C@@H](C)CN 17747 [0,2,0,0,0,0|1,0,1]=4 171 B5R0.3 CO[C@H](C)CN 17734 [0,2,0,0,0,0|1,0,1]=4 172 B5R0.3 CO[C@H](C)CN 17748 [0,2,0,0,0,0|1,0,1]=4 173 B5R0.3 CSC(=S)NN 35538 [0,2,0,0,0,0|1,1,0]=4 174 B5R0.3 N=C(NN)NN 20888 [0,2,0,0,0,0|1,0,0]=3 175 B5R0.3 NC(CO)CO 11931 [0,2,0,0,0,0|1,0,1]=4 176 B5R0.3 NC[C@@H](O)CO 5711 [0,2,0,0,0,0|1,0,1]=4 177 B5R0.3 NC[C@H](O)CCl 34211 [0,2,0,0,0,0|1,0,1]=4 178 B5R0.3 NC[C@H](O)CO 5712 [0,2,0,0,0,0|1,0,1]=4 179 B5R0.3 NNC(=O)NN 44870 [0,2,0,0,0,0|0,0,2]=4 180 B5R0.3 O=C(CO)CO 4053 [0,2,0,0,0,0|2,0,0]=4 181 B5R0.4 CC(C)(N)CO 2208 [0,2,0,0,0,0|1,0,1]=4 182 B5R0.4 CC(C)(O)CN 32121 [0,2,0,0,0,0|1,0,1]=4 183 B5R0.4 NCP(=O)(O)O 44877 [0,2,0,0,0,0|2,0,0]=4 184 B5R0.4 NOS(=O)(=O)O 22758 [0,2,0,0,0,0|2,0,0]=4 185 B5R0.5 C=C(C)B(O)O 29476 [0,2,0,0,0,0|2,0,0]=4 186 B5R0.5 CC(=O)C(=O)O 18177 [0,2,0,0,0,0|2,0,0]=4 187 B5R0.5 CC(C)C(N)=O 21345 [0,2,0,0,0,0|1,0,1]=4 188 B5R0.5 CC(Cl)C(=O)O 5746 [0,2,0,0,0,0|2,0,0]=4 189 B5R0.5 CC(F)C(=O)O 13698 [0,2,0,0,0,0|2,0,0]=4 190 B5R0.5 CC(N)B(O)O 33616 [0,2,0,0,0,0|1,0,1]=4 191 B5R0.5 CC(N)C(=O)O 11009 [0,2,0,0,0,0|1,0,0]=3 192 B5R0.5 CC(O)C(=O)O 30331 [0,2,0,0,0,0|2,0,0]=4 193 B5R0.5 CC(O)C(=O)[O-] 20459 [0,2,0,0,0,0|2,0,0]=4 194 B5R0.5 CN(C)C(=N)N 19198 [0,2,0,0,0,0|1,0,0]=3 195 B5R0.5 CN(C)C(=O)Cl 29326 [0,2,0,0,0,0|1,0,1]=4 196 B5R0.5 CN(C)C(=S)Cl 35206 [0,2,0,0,0,0|1,1,0]=4 197 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,2,0,0,0,0|2,0,0]=4 198 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,2,0,0,0,0|2,0,0]=4 199 B5R0.5 C[C@@H](N)B(O)O 33655 [0,2,0,0,0,0|1,0,1]=4 200 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,2,0,0,0,0|1,0,0]=3 201 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,2,0,0,0,0|0,0,2]=4 202 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,2,0,0,0,0|2,0,0]=4 203 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,2,0,0,0,0|2,0,0]=4 204 B5R0.5 C[C@H](N)B(O)O 33647 [0,2,0,0,0,0|1,0,1]=4 205 B5R0.5 C[C@H](N)C(=O)O 12862 [0,2,0,0,0,0|1,0,0]=3 206 B5R0.5 C[C@H](N)C(N)=O 5715 [0,2,0,0,0,0|0,0,2]=4 207 B5R0.5 C[C@H](O)C(=O)O 26021 [0,2,0,0,0,0|2,0,0]=4 208 B5R0.5 NC(=O)C(N)=O 17273 [0,2,0,0,0,0|0,0,2]=4 209 B5R0.5 NC(=S)C(N)=S 20269 [0,2,0,0,0,0|0,1,1]=4 210 B5R0.5 NC(=S)[NH2+](=O)[O-] 18093 [0,2,0,0,0,0|0,1,1]=4 211 B5R0.5 O=C(O)C(=O)O 17416 [0,2,0,0,0,0|2,0,0]=4 212 B5R0.5 O=C(O)C(=O)O 22393 [0,2,0,0,0,0|2,0,0]=4 213 B5R0.5 O=C(O)C(F)F 12637 [0,2,0,0,0,0|2,0,0]=4 214 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,2,0,0,0,0|1,0,1]=4 215 B5R1.2 NC1COC1 20414 [0,1,0,1,0,0|1,0,1]=4 216 B5R1.2 O=C1CCO1 2546 [0,1,0,1,0,0|2,0,0]=4 217 B5R1.2 O=C1COC1 15880 [0,1,0,1,0,0|2,0,0]=4 218 B5R1.2 OC1CNC1 10157 [0,1,0,1,0,0|1,0,1]=4 219 B5R1.2 OC1CNC1 12930 [0,1,0,1,0,0|1,0,1]=4