0 B5R0.5 C=C(C)B(O)O 29476 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.5 C=C(C)C(=C)C 36156 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.5 C=C(C)C(=O)Cl 45061 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.5 C=C(C)C(=O)[O-] 13118 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.5 C=C(C)C(=O)[O-] 13119 [0,0,0,0,0,0|1,0,2]=3 5 B5R0.5 C=C(C)C(=O)[O-] 21062 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.5 C=C(C)C(=O)[O-] 21065 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.5 CC(=O)C(=O)O 18177 [0,0,0,0,0,0|0,0,2]=2 8 B5R0.5 CC(=O)C(C)Br 12679 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.5 CC(Br)C(C)Br 12534 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.5 CC(C)B(O)O 7987 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.5 CC(C)C(C)O 32297 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.5 CC(C)C(N)=O 21345 [0,0,0,0,0,0|2,0,0]=2 15 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,0,0,0,0|1,0,0]=1 16 B5R0.5 CC(F)C(=O)O 13698 [0,0,0,0,0,0|1,0,0]=1 17 B5R0.5 CC(N)B(O)O 33616 [0,0,0,0,0,0|2,0,1]=3 18 B5R0.5 CC(N)C(=O)O 11009 [0,0,0,0,0,0|1,0,0]=1 19 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,0,0|0,0,0]=0 20 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,0,0,0,0|0,0,1]=1 21 B5R0.5 CN(C)C(=N)N 19198 [0,0,0,0,0,0|4,0,0]=4 22 B5R0.5 CN(C)C(=O)Cl 29326 [0,0,0,0,0,0|3,0,0]=3 23 B5R0.5 CN(C)C(=S)Cl 35206 [0,0,0,0,0,0|3,1,0]=4 24 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,0,0,0,0|1,0,0]=1 25 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,0,0,0,0|1,0,0]=1 26 B5R0.5 C[C@@H](N)B(O)O 33655 [0,0,0,0,0,0|2,0,1]=3 27 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,0,0,0,0|1,0,0]=1 28 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,0,0,0,0|2,0,0]=2 29 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,0,0|0,0,0]=0 30 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,0,0,0,0|1,0,0]=1 31 B5R0.5 C[C@H](N)B(O)O 33647 [0,0,0,0,0,0|2,0,1]=3 32 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,0,0,0,0|1,0,0]=1 33 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,0,0,0,0|2,0,0]=2 34 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,0,0|0,0,0]=0 35 B5R0.5 C[N+](C)=C(Cl)Cl 32209 [0,0,0,0,0,0|4,0,0]=4 36 B5R0.5 NC(=O)C(N)=O 17273 [0,0,0,0,0,0|2,0,2]=4 37 B5R0.5 O=C(O)C(=O)O 17416 [0,0,0,0,0,0|1,0,1]=2 38 B5R0.5 O=C(O)C(=O)O 22393 [0,0,0,0,0,0|1,0,1]=2 39 B5R0.5 O=C(O)C(F)F 12637 [0,0,0,0,0,0|2,0,0]=2 40 B5R0.5 O=C([O-])C(Cl)Cl 27176 [0,0,0,0,0,0|2,0,1]=3 41 B5R0.5 OB(O)B(O)O 20795 [0,0,0,0,0,0|3,0,1]=4 42 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,0,0,0,0|2,0,0]=2 43 B4R0.1 C#CC(=O)O 23201 [1,0,0,0,0,0|0,0,2]=3 44 B4R0.1 C#CC(C)=O 2024 [1,0,0,0,0,0|1,0,2]=4 45 B4R0.1 C#C[C@@H](C)O 20211 [1,0,0,0,0,0|1,0,1]=3 46 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|3,0,0]=4 47 B4R0.1 C=CC(=O)O 21090 [1,0,0,0,0,0|0,0,2]=3 48 B4R0.1 C=CC(N)=O 14147 [1,0,0,0,0,0|1,0,2]=4 49 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|2,0,0]=3 50 B4R0.1 CC(C)=CBr 29713 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.1 CC(C)CI 3951 [1,0,0,0,0,0|2,0,1]=4 52 B4R0.1 CC(C)NN 26972 [1,0,0,0,0,0|3,0,0]=4 53 B4R0.1 CC(O)CBr 12555 [1,0,0,0,0,0|1,0,1]=3 54 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|2,0,1]=4 55 B4R0.1 CCB(O)O 7960 [1,0,0,0,0,0|1,0,1]=3 56 B4R0.1 CCC(C)Br 3753 [1,0,0,0,0,0|2,0,1]=4 57 B4R0.1 CCC(C)I 3940 [1,0,0,0,0,0|2,0,1]=4 58 B4R0.1 CCC(C)O 6718 [1,0,0,0,0,0|1,0,1]=3 59 B4R0.1 CCC([NH-])=O 10938 [1,0,0,0,0,0|1,0,0]=2 60 B4R0.1 CCN(C)C 10322 [1,0,0,0,0,0|3,0,0]=4 61 B4R0.1 CCS(=O)[O-] 24643 [1,0,0,0,0,0|1,0,1]=3 62 B4R0.1 CC[C@@H](C)N 6741 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.1 CC[C@@H](C)O 6717 [1,0,0,0,0,0|1,0,1]=3 64 B4R0.1 CC[C@H](C)N 6743 [1,0,0,0,0,0|2,0,1]=4 65 B4R0.1 CN(C)C=O 23341 [1,0,0,0,0,0|2,0,0]=3 66 B4R0.1 CNC(C)C 10279 [1,0,0,0,0,0|3,0,0]=4 67 B4R0.1 CNC(N)=S 35584 [1,0,0,0,0,0|2,1,0]=4 68 B4R0.1 COC(C)=N 2122 [1,0,0,0,0,0|3,0,0]=4 69 B4R0.1 CSC(=N)N 20041 [1,0,0,0,0,0|3,0,0]=4 70 B4R0.1 C[C@@H](Cl)CO 8287 [1,0,0,0,0,0|1,0,1]=3 71 B4R0.1 C[C@@H](N)CN 29215 [1,0,0,0,0,0|2,0,1]=4 72 B4R0.1 C[C@@H](N)CO 9884 [1,0,0,0,0,0|1,0,1]=3 73 B4R0.1 C[C@@H](O)CBr 23955 [1,0,0,0,0,0|1,0,1]=3 74 B4R0.1 C[C@@H](O)CCl 14071 [1,0,0,0,0,0|1,0,1]=3 75 B4R0.1 C[C@@H](O)CI 23956 [1,0,0,0,0,0|1,0,1]=3 76 B4R0.1 C[C@@H](O)CN 5721 [1,0,0,0,0,0|1,0,1]=3 77 B4R0.1 C[C@@H](O)CO 5857 [1,0,0,0,0,0|0,0,1]=2 78 B4R0.1 C[C@H](Cl)CO 8285 [1,0,0,0,0,0|1,0,1]=3 79 B4R0.1 C[C@H](N)CN 15232 [1,0,0,0,0,0|2,0,1]=4 80 B4R0.1 C[C@H](N)CO 5710 [1,0,0,0,0,0|1,0,1]=3 81 B4R0.1 C[C@H](O)CBr 20478 [1,0,0,0,0,0|1,0,1]=3 82 B4R0.1 C[C@H](O)CCl 14072 [1,0,0,0,0,0|1,0,1]=3 83 B4R0.1 C[C@H](O)CN 5720 [1,0,0,0,0,0|1,0,1]=3 84 B4R0.1 C[C@H](O)CO 5853 [1,0,0,0,0,0|0,0,1]=2 85 B4R0.1 C\C(N)=N\O 31948 [1,0,0,0,0,0|2,0,1]=4 86 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|2,0,1]=4 87 B4R0.1 N=C(N)CCl 20222 [1,0,0,0,0,0|3,0,0]=4 88 B4R0.1 NC(=O)CBr 31995 [1,0,0,0,0,0|2,0,0]=3 89 B4R0.1 NC(=O)CI 12542 [1,0,0,0,0,0|2,0,0]=3 90 B4R0.1 NCC(=O)O 18924 [1,0,0,0,0,0|1,0,0]=2 91 B4R0.1 NCC(=O)[O-] 26210 [1,0,0,0,0,0|1,0,1]=3 92 B4R0.1 NCC(=O)[O-] 9921 [1,0,0,0,0,0|1,0,1]=3 93 B4R0.1 NCC(N)=O 13019 [1,0,0,0,0,0|2,0,0]=3 94 B4R0.1 NNC(N)=O 15701 [1,0,0,0,0,0|3,0,0]=4 95 B4R0.1 O=C(Cl)CBr 24880 [1,0,0,0,0,0|2,0,0]=3 96 B4R0.1 O=C(O)CBr 13144 [1,0,0,0,0,0|1,0,0]=2 97 B4R0.1 O=CC(=O)O 19965 [1,0,0,0,0,0|0,0,2]=3 98 B4R0.1 OCC(F)F 26977 [1,0,0,0,0,0|2,0,1]=4 99 B4R0.1 ON=C(Br)Br 18640 [1,0,0,0,0,0|3,0,0]=4 100 B4R0.1 [C-]#[N+]C(C)C 29396 [1,0,0,0,0,0|3,0,0]=4 101 B6R0.3 C=CC(N)C(=O)O 21785 [0,1,0,0,0,0|1,0,1]=3 102 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [0,1,0,0,0,0|1,0,1]=3 103 B6R0.3 C=C[C@H](N)C(=O)O 21786 [0,1,0,0,0,0|1,0,1]=3 104 B6R0.3 C=C[C@H](N)C(=O)O 29432 [0,1,0,0,0,0|1,0,1]=3 105 B6R0.3 CC(C)C(=O)CBr 35792 [0,1,0,0,0,0|2,0,0]=3 106 B6R0.3 CC(C)[C@@H](N)CO 5789 [0,1,0,0,0,0|2,0,1]=4 107 B6R0.3 CC(C)[C@H](N)CO 5790 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.3 CC(CN)C(=O)O 21922 [0,1,0,0,0,0|1,0,0]=2 109 B6R0.3 CC(CN)C(=O)O 30383 [0,1,0,0,0,0|1,0,0]=2 110 B6R0.3 CCC(=O)C(=O)O 24837 [0,1,0,0,0,0|0,0,2]=3 111 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,1,0,0,0,0|0,0,3]=4 112 B6R0.3 CCC(Br)C(=O)O 14564 [0,1,0,0,0,0|1,0,0]=2 113 B6R0.3 CCC(C)B(O)O 29484 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.3 CCC(N)C(=O)O 27168 [0,1,0,0,0,0|1,0,0]=2 115 B6R0.3 CCN(C)C(=O)Cl 16066 [0,1,0,0,0,0|3,0,0]=4 116 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,1,0,0,0,0|1,0,0]=2 117 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,1,0,0,0,0|1,0,0]=2 118 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,1,0,0,0,0|1,0,0]=2 119 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,1,0,0,0,0|1,0,0]=2 120 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,1,0,0,0,0|1,0,0]=2 121 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|1,0,0]=2 122 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|1,0,0]=2 123 B6R0.3 CC[C@H](N)B(O)O 33648 [0,1,0,0,0,0|2,0,1]=4 124 B6R0.3 CC[C@H](N)B(O)O 33649 [0,1,0,0,0,0|2,0,1]=4 125 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,1,0,0,0,0|1,0,0]=2 126 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,1,0,0,0,0|1,0,0]=2 127 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,1,0,0,0,0|2,0,0]=3 128 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,1,0,0,0,0|2,0,0]=3 129 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,1,0,0,0,0|0,0,0]=1 130 B6R0.3 CN(C)C(=O)CBr 35884 [0,1,0,0,0,0|3,0,0]=4 131 B6R0.3 CN(C)C(=O)CCl 35615 [0,1,0,0,0,0|3,0,0]=4 132 B6R0.3 CN(C)C(=O)CN 22320 [0,1,0,0,0,0|3,0,0]=4 133 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,1,0,0,0,0|1,0,0]=2 134 B6R0.3 COC(=O)C(C)=O 35415 [0,1,0,0,0,0|0,0,2]=3 135 B6R0.3 COC(=O)C(C)N 10905 [0,1,0,0,0,0|1,0,0]=2 136 B6R0.3 COC(=O)C(F)F 29091 [0,1,0,0,0,0|2,0,0]=3 137 B6R0.3 COC(=O)[C@@H](C)N 10885 [0,1,0,0,0,0|1,0,0]=2 138 B6R0.3 COC(=O)[C@@H](C)O 6056 [0,1,0,0,0,0|0,0,0]=1 139 B6R0.3 COC(=O)[C@H](C)Cl 6064 [0,1,0,0,0,0|1,0,0]=2 140 B6R0.3 COC(=O)[C@H](C)N 10884 [0,1,0,0,0,0|1,0,0]=2 141 B6R0.3 COC(=O)[C@H](C)O 12893 [0,1,0,0,0,0|0,0,0]=1 142 B6R0.3 CON(C)C(C)=O 12775 [0,1,0,0,0,0|2,0,0]=3 143 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,1,0,0,0,0|0,0,0]=1 144 B6R0.3 C\C=C(/C)C(=O)O 30426 [0,1,0,0,0,0|1,0,1]=3 145 B6R0.3 NC(=O)[C@@H](N)CO 26034 [0,1,0,0,0,0|2,0,0]=3 146 B6R0.3 NC(CO)C(=O)O 11003 [0,1,0,0,0,0|1,0,0]=2 147 B6R0.3 NC(CS)C(=O)O 12372 [0,1,0,0,0,0|1,0,0]=2 148 B6R0.3 NCC(N)C(=O)O 13822 [0,1,0,0,0,0|1,0,0]=2 149 B6R0.3 NCC(O)C(=O)O 23947 [0,1,0,0,0,0|0,0,0]=1 150 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,1,0,0,0,0|1,0,0]=2 151 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,1,0,0,0,0|1,0,0]=2 152 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,1,0,0,0,0|1,0,0]=2 153 B6R0.3 NC[C@H](O)C(=O)O 26012 [0,1,0,0,0,0|0,0,0]=1 154 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,1,0,0,0,0|1,0,0]=2 155 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,1,0,0,0,0|1,0,0]=2 156 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,1,0,0,0,0|1,0,0]=2 157 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,1,0,0,0,0|1,0,0]=2 158 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,1,0,0,0,0|1,0,0]=2 159 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,1,0,0,0,0|1,0,0]=2 160 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,1,0,0,0,0|1,0,0]=2 161 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,1,0,0,0,0|1,0,0]=2 162 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,1,0,0,0,0|1,0,0]=2 163 B6R0.7 CC(=O)C(C)(C)O 20018 [0,1,0,0,0,0|1,0,0]=2 164 B6R0.7 CC(C)(Br)C(=O)Br 18672 [0,1,0,0,0,0|2,0,0]=3 165 B6R0.7 CC(C)(C)C(=O)O 16826 [0,1,0,0,0,0|1,0,0]=2 166 B6R0.7 CC(C)(C)C(=O)[O-] 31972 [0,1,0,0,0,0|1,0,1]=3 167 B6R0.7 CC(C)(C)C(O)=S 15276 [0,1,0,0,0,0|1,1,0]=3 168 B6R0.7 CC(C)(C)S(N)=O 9911 [0,1,0,0,0,0|3,0,0]=4 169 B6R0.7 CC(C)(C)[S@@](N)=O 6057 [0,1,0,0,0,0|3,0,0]=4 170 B6R0.7 CC(C)(C)[S@](N)=O 6058 [0,1,0,0,0,0|3,0,0]=4 171 B6R0.7 CC(C)(N)C(=O)O 16474 [0,1,0,0,0,0|1,0,0]=2 172 B6R0.7 CC(C)(N)C(N)=O 31964 [0,1,0,0,0,0|2,0,0]=3 173 B6R0.7 CC(C)S(=O)(=O)Cl 31414 [0,1,0,0,0,0|2,0,1]=4 174 B6R0.7 CC(C)S(N)(=O)=O 16612 [0,1,0,0,0,0|2,0,1]=4 175 B6R0.7 CC(F)(F)C(=O)O 35923 [0,1,0,0,0,0|1,0,0]=2 176 B6R0.7 CC(O)C(F)(F)F 12648 [0,1,0,0,0,0|2,0,1]=4 177 B6R0.7 C[C@H](N)P(=O)(O)O 12450 [0,1,0,0,0,0|2,0,0]=3 178 B6R0.7 NC(=O)C(F)(F)Cl 14583 [0,1,0,0,0,0|3,0,0]=4 179 B6R0.7 NC(=O)C(F)(F)F 12622 [0,1,0,0,0,0|3,0,0]=4 180 B6R0.7 O=C(Cl)C(Cl)(Cl)Cl 45113 [0,1,0,0,0,0|3,0,0]=4 181 B6R0.7 O=C(O)C(F)(F)Cl 32388 [0,1,0,0,0,0|2,0,0]=3 182 B6R0.7 O=C(O)C(F)(F)F 12671 [0,1,0,0,0,0|2,0,0]=3 183 B6R0.7 O=C([O-])C(F)(F)Cl 12517 [0,1,0,0,0,0|2,0,1]=4 184 B6R0.7 O=C([O-])C(F)(F)F 12605 [0,1,0,0,0,0|2,0,1]=4 185 B6R0.7 O=C([O-])C(F)(F)F 35883 [0,1,0,0,0,0|2,0,1]=4 186 B6R1.11 CC(=O)C1CC1 16205 [0,0,0,1,0,0|2,0,0]=3 187 B6R1.11 N=C(N)C1CC1 9046 [0,0,0,1,0,0|3,0,0]=4 188 B6R1.11 NC(=O)C1CC1 21401 [0,0,0,1,0,0|2,0,0]=3 189 B6R1.11 NC(=S)C1CC1 29327 [0,0,0,1,0,0|2,1,0]=4 190 B6R1.11 O=C(Cl)C1CC1 10555 [0,0,0,1,0,0|2,0,0]=3 191 B6R1.11 O=C(O)C1CC1 10557 [0,0,0,1,0,0|1,0,0]=2 192 B6R1.11 O=C([O-])C1CO1 26336 [0,0,0,1,0,0|0,0,1]=2 193 B6R1.11 OB(O)C1CC1 4014 [0,0,0,1,0,0|2,0,1]=4 194 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,0,0,0,0,1|2,0,1]=4 195 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,0,0,0,1|2,0,1]=4 196 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,0,0,0,1|1,0,1]=3 197 B6R0.2 CC(C)CB(O)O 7976 [0,0,0,0,0,1|2,0,1]=4 198 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,0,0,0,0,1|2,0,1]=4 199 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,0,0,0,0,1|2,0,0]=3 200 B6R0.2 CC(O)CC(=O)O 13860 [0,0,0,0,0,1|0,0,0]=1 201 B6R0.2 CN(C)CC(=O)O 21520 [0,0,0,0,0,1|2,0,0]=3 202 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,0,0,0,1|1,0,0]=2 203 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [0,0,0,0,0,1|1,0,1]=3 204 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,0,0,0,1|1,0,0]=2 205 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [0,0,0,0,0,1|1,0,1]=3 206 B6R0.2 O=C(O)CC(=O)O 35063 [0,0,0,0,0,1|1,0,1]=3 207 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [0,0,0,0,0,1|2,0,1]=4 208 B3R0.1 C=CC=O 23303 [2,0,0,0,0,0|0,0,2]=4 209 B3R0.1 C=CCCl 35025 [2,0,0,0,0,0|2,0,0]=4 210 B3R0.1 C=CCI 12655 [2,0,0,0,0,0|2,0,0]=4 211 B3R0.1 C=CCN 19133 [2,0,0,0,0,0|2,0,0]=4 212 B3R0.1 CCCI 3977 [2,0,0,0,0,0|1,0,1]=4 213 B3R0.1 CCC[S-] 35319 [2,0,0,0,0,0|0,1,1]=4 214 B3R0.1 CCNC 10275 [2,0,0,0,0,0|2,0,0]=4 215 B3R0.1 CCNN 16833 [2,0,0,0,0,0|2,0,0]=4 216 B3R0.1 CCON 35706 [2,0,0,0,0,0|2,0,0]=4 217 B3R0.1 CC[Mg]Br 23799 [2,0,0,0,0,0|2,0,0]=4 218 B3R0.1 CNC=O 35283 [2,0,0,0,0,0|1,0,0]=3 219 B3R0.1 NCCO 24767 [2,0,0,0,0,0|1,0,1]=4 220 B3R0.1 NNC=O 32333 [2,0,0,0,0,0|2,0,0]=4 221 B3R0.2 C=C(C)Br 27228 [2,0,0,0,0,0|1,0,1]=4 222 B3R0.2 CB(O)O 6018 [2,0,0,0,0,0|1,0,0]=3 223 B3R0.2 CC(=O)Cl 17265 [2,0,0,0,0,0|1,0,0]=3 224 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|0,0,0]=2 225 B3R0.2 CC(=O)[O-] 10966 [2,0,0,0,0,0|0,0,1]=3 226 B3R0.2 CC(=O)[O-] 18178 [2,0,0,0,0,0|0,0,1]=3 227 B3R0.2 CC(=O)[O-] 26340 [2,0,0,0,0,0|0,0,1]=3 228 B3R0.2 CC(=O)[O-] 3997 [2,0,0,0,0,0|0,0,1]=3 229 B3R0.2 CC(C)Br 18655 [2,0,0,0,0,0|1,0,1]=4 230 B3R0.2 CC(C)I 21400 [2,0,0,0,0,0|1,0,1]=4 231 B3R0.2 CC(F)F 21302 [2,0,0,0,0,0|2,0,0]=4 232 B3R0.2 CC(O)=S 28961 [2,0,0,0,0,0|0,1,0]=3 233 B3R0.2 CC([O-])=S 25455 [2,0,0,0,0,0|0,1,1]=4 234 B3R0.2 CS(=O)[O-] 28957 [2,0,0,0,0,0|1,0,1]=4 235 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|2,0,0]=4 236 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|2,0,0]=4 237 B3R0.2 O=C([O-])O 23592 [2,0,0,0,0,0|0,0,1]=3 238 B3R0.2 O=C([O-])[O-] 19981 [2,0,0,0,0,0|0,0,2]=4 239 B3R0.2 O=C([O-])[O-] 26167 [2,0,0,0,0,0|0,0,2]=4 240 B3R0.2 OB(O)O 10918 [2,0,0,0,0,0|1,0,1]=4 241 B5R0.1 C#CCC(C)O 26123 [1,1,0,0,0,0|1,0,1]=4 242 B5R0.1 CC#CC(=O)O 16226 [1,1,0,0,0,0|0,0,1]=3 243 B5R0.1 CC(=O)NCO 11062 [1,1,0,0,0,0|1,0,0]=3 244 B5R0.1 CC(=O)\C=N\O 13359 [1,1,0,0,0,0|0,0,2]=4 245 B5R0.1 CC(=O)\C=N\O 31878 [1,1,0,0,0,0|0,0,2]=4 246 B5R0.1 CC(C)=CC=O 3075 [1,1,0,0,0,0|1,0,1]=4 247 B5R0.1 CC(N)CCO 29198 [1,1,0,0,0,0|1,0,1]=4 248 B5R0.1 CCCB(O)O 6019 [1,1,0,0,0,0|1,0,1]=4 249 B5R0.1 CCCC(=N)N 16315 [1,1,0,0,0,0|2,0,0]=4 250 B5R0.1 CCCC(=O)Cl 13241 [1,1,0,0,0,0|1,0,0]=3 251 B5R0.1 CCC[C@@H](C)O 6721 [1,1,0,0,0,0|1,0,1]=4 252 B5R0.1 CCC[C@H](C)O 6719 [1,1,0,0,0,0|1,0,1]=4 253 B5R0.1 CCOC(=S)[S-] 36079 [1,1,0,0,0,0|0,2,0]=4 254 B5R0.1 CCOC(C)=N 2020 [1,1,0,0,0,0|2,0,0]=4 255 B5R0.1 CCSC(C)=S 12459 [1,1,0,0,0,0|1,1,0]=4 256 B5R0.1 CN(C)CC=O 26115 [1,1,0,0,0,0|2,0,0]=4 257 B5R0.1 CNCC(=O)O 10995 [1,1,0,0,0,0|0,0,0]=2 258 B5R0.1 COCC(C)O 1904 [1,1,0,0,0,0|0,0,1]=3 259 B5R0.1 COC[C@@H](C)O 6714 [1,1,0,0,0,0|0,0,1]=3 260 B5R0.1 COC[C@H](C)O 6715 [1,1,0,0,0,0|0,0,1]=3 261 B5R0.1 C[C@@H](O)CCO 6724 [1,1,0,0,0,0|0,0,1]=3 262 B5R0.1 C[C@H](O)CCO 6722 [1,1,0,0,0,0|0,0,1]=3 263 B5R0.1 N#CCC(=O)O 20139 [1,1,0,0,0,0|0,0,1]=3 264 B5R0.1 NCCC(=O)O 10996 [1,1,0,0,0,0|0,0,0]=2 265 B5R0.1 NCCC(N)=O 18936 [1,1,0,0,0,0|1,0,0]=3 266 B5R0.1 O=C(Cl)CCBr 31904 [1,1,0,0,0,0|1,0,0]=3 267 B5R0.1 O=C(Cl)CCCl 13691 [1,1,0,0,0,0|1,0,0]=3 268 B5R0.1 O=C(O)CCCl 13689 [1,1,0,0,0,0|0,0,0]=2 269 B5R0.1 O=C(O)CCO 12598 [1,1,0,0,0,0|0,0,0]=2 270 B5R0.1 O=C(O)CCS 36422 [1,1,0,0,0,0|0,0,0]=2 271 B5R0.1 O=C(O)\C=C\Cl 35750 [1,1,0,0,0,0|0,0,2]=4 272 B5R0.1 O=C(O)\C=C\I 11671 [1,1,0,0,0,0|0,0,2]=4 273 B5R0.1 O=[N+]([O-])CCO 14208 [1,1,0,0,0,0|1,0,1]=4 274 B5R0.3 C#CC(=O)OC 13736 [1,1,0,0,0,0|0,0,2]=4 275 B5R0.3 C#CC(O)CC 26391 [1,1,0,0,0,0|1,0,1]=4 276 B5R0.3 C=CC(=O)CBr 13741 [1,1,0,0,0,0|2,0,0]=4 277 B5R0.3 C=CC(=O)CO 32353 [1,1,0,0,0,0|1,0,0]=3 278 B5R0.3 C=C[C@H](O)CO 19971 [1,1,0,0,0,0|1,0,0]=3 279 B5R0.3 CCC(N)CO 14779 [1,1,0,0,0,0|1,0,1]=4 280 B5R0.3 CC[C@@H](O)CO 14093 [1,1,0,0,0,0|0,0,1]=3 281 B5R0.3 CC[C@H](O)CO 14096 [1,1,0,0,0,0|0,0,1]=3 282 B5R0.3 COC(=O)CN 10899 [1,1,0,0,0,0|1,0,0]=3 283 B5R0.3 COC(=O)CS 10788 [1,1,0,0,0,0|0,1,0]=3 284 B5R0.3 COC(=O)NN 17404 [1,1,0,0,0,0|2,0,0]=4 285 B5R0.3 CO[C@@H](C)CN 17733 [1,1,0,0,0,0|1,0,1]=4 286 B5R0.3 CO[C@@H](C)CN 17747 [1,1,0,0,0,0|1,0,1]=4 287 B5R0.3 CO[C@@H](C)CO 26646 [1,1,0,0,0,0|0,0,1]=3 288 B5R0.3 CO[C@H](C)CN 17734 [1,1,0,0,0,0|1,0,1]=4 289 B5R0.3 CO[C@H](C)CN 17748 [1,1,0,0,0,0|1,0,1]=4 290 B5R0.3 NC(CO)CO 11931 [1,1,0,0,0,0|1,0,1]=4 291 B5R0.3 NC[C@@H](O)CO 5711 [1,1,0,0,0,0|0,0,1]=3 292 B5R0.3 NC[C@H](O)CCl 34211 [1,1,0,0,0,0|1,0,1]=4 293 B5R0.3 NC[C@H](O)CO 5712 [1,1,0,0,0,0|0,0,1]=3 294 B5R0.3 O=C(CO)CO 4053 [1,1,0,0,0,0|0,0,0]=2 295 B5R0.3 O=CC(Cl)C=O 27131 [1,1,0,0,0,0|1,0,1]=4 296 B5R0.3 O=CC(O)CO 13962 [1,1,0,0,0,0|0,0,0]=2 297 B5R0.3 O=C[C@@H](O)CO 6339 [1,1,0,0,0,0|0,0,0]=2 298 B5R0.3 O=C[C@@H](O)CO 6340 [1,1,0,0,0,0|0,0,0]=2 299 B5R0.3 O=C[C@H](O)CO 6338 [1,1,0,0,0,0|0,0,0]=2 300 B5R0.3 OC(CCl)CCl 5871 [1,1,0,0,0,0|1,0,1]=4 301 B5R0.3 OCC(O)CCl 21311 [1,1,0,0,0,0|0,0,1]=3 302 B5R0.3 OCC(O)CO 16092 [1,1,0,0,0,0|0,0,1]=3 303 B5R0.3 OC[C@@H](O)CCl 5741 [1,1,0,0,0,0|0,0,1]=3 304 B5R0.3 OC[C@H](O)CCl 5740 [1,1,0,0,0,0|0,0,1]=3 305 B5R0.4 C=CC(C)(C)O 36012 [1,1,0,0,0,0|1,0,0]=3 306 B5R0.4 CC(C)(C)C=O 1910 [1,1,0,0,0,0|1,0,0]=3 307 B5R0.4 CC(C)(C)N=O 45117 [1,1,0,0,0,0|2,0,0]=4 308 B5R0.4 CC(C)(N)CO 2208 [1,1,0,0,0,0|1,0,1]=4 309 B5R0.4 CC(C)(O)CCl 3675 [1,1,0,0,0,0|1,0,1]=4 310 B5R0.4 CC(C)(O)CN 32121 [1,1,0,0,0,0|1,0,1]=4 311 B5R0.4 CC(F)(F)CO 35038 [1,1,0,0,0,0|1,0,1]=4 312 B5R0.4 CCC(C)(C)O 21405 [1,1,0,0,0,0|1,0,1]=4 313 B5R0.4 NCP(=O)(O)O 44877 [1,1,0,0,0,0|2,0,0]=4 314 B5R0.4 O=S(=O)([O-])CO 12961 [1,1,0,0,0,0|1,0,1]=4 315 B7R0.2 C=CC(=O)NC(C)C 35024 [0,1,0,0,0,1|2,0,0]=4 316 B7R0.2 C=CC(C)CC(=O)O 21406 [0,1,0,0,0,1|1,0,0]=3 317 B7R0.2 CC(C)NC(=O)CBr 17628 [0,1,0,0,0,1|2,0,0]=4 318 B7R0.2 CCC(C)CC(=O)O 11272 [0,1,0,0,0,1|1,0,0]=3 319 B7R0.2 CCC(N)CC(=O)O 13448 [0,1,0,0,0,1|1,0,0]=3 320 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,1,0,0,0,1|1,0,0]=3 321 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,1,0,0,0,1|1,0,0]=3 322 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,0,0,0,1|1,0,1]=4 323 B7R0.2 COC(=O)C=C(C)C 35911 [0,1,0,0,0,1|1,0,1]=4 324 B7R0.2 COC(=O)CC(C)=O 24182 [0,1,0,0,0,1|0,0,2]=4 325 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,1,0,0,0,1|0,0,0]=2 326 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,1,0,0,0,1|0,0,0]=2 327 B7R0.2 COC(=O)\C=C(/C)N 15699 [0,1,0,0,0,1|1,0,1]=4 328 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,1,0,0,0,1|0,0,0]=2 329 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,1,0,0,0,1|0,0,0]=2 330 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,1,0,0,0,1|1,0,0]=3 331 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,1,0,0,0,1|1,0,0]=3 332 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,1,0,0,0,1|2,0,0]=4 333 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,1,0,0,0,1|2,0,0]=4 334 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,1,0,0,0,1|0,0,0]=2 335 B7R0.9 CC(O)CC(C)(C)O 35284 [0,1,0,0,0,1|1,0,1]=4 336 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [0,1,0,0,0,1|1,0,1]=4 337 B7R0.9 O=C(O)CS(=O)(=O)O 13769 [0,1,0,0,0,1|2,0,0]=4 338 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,0,0,0,1|2,0,0]=4 339 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,0,0,0,1|1,0,0]=3 340 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,0,0,0,1|1,0,0]=3 341 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,0,0,0,1|1,0,0]=3 342 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,0,0,0,1|1,0,0]=3 343 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,1,0,0,0,1|2,0,0]=4 344 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,0,0,0,1|1,0,0]=3 345 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,0,1|0,0,0]=2 346 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,0,1|0,0,0]=2 347 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,1,0,0,0,1|2,0,0]=4 348 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,0,1|0,0,0]=2 349 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,0,1|0,0,0]=2 350 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,0,1|0,0,0]=2 351 B7R0.16 O=C(O)C(=O)C(Br)Br 44866 [0,1,0,0,0,1|2,0,0]=4 352 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,1,0,0,0,1|1,0,1]=4 353 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [0,2,0,0,0,0|1,0,0]=3 354 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [0,2,0,0,0,0|1,0,0]=3 355 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [0,2,0,0,0,0|1,0,0]=3 356 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [0,2,0,0,0,0|1,0,0]=3 357 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [0,2,0,0,0,0|1,0,0]=3 358 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [0,2,0,0,0,0|1,0,0]=3 359 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,2,0,0,0,0|2,0,0]=4 360 B7R0.5 CCCC(C)C(=O)O 2465 [0,2,0,0,0,0|1,0,0]=3 361 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,2,0,0,0,0|1,0,0]=3 362 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,2,0,0,0,0|1,0,0]=3 363 B7R0.5 CCOC(=O)C(C)F 13697 [0,2,0,0,0,0|1,0,0]=3 364 B7R0.5 CCOC(=O)C(C)N 10928 [0,2,0,0,0,0|1,0,0]=3 365 B7R0.5 CCOC(=O)C(F)F 29087 [0,2,0,0,0,0|2,0,0]=4 366 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [0,2,0,0,0,0|0,0,0]=2 367 B7R0.5 CCOC(=O)[C@H](C)N 12964 [0,2,0,0,0,0|1,0,0]=3 368 B7R0.5 CCOC(=O)[C@H](C)O 26157 [0,2,0,0,0,0|0,0,0]=2 369 B7R0.5 NC(CCO)C(=O)O 13833 [0,2,0,0,0,0|1,0,0]=3 370 B7R0.5 NC(CCS)C(=O)O 19432 [0,2,0,0,0,0|1,0,0]=3 371 B7R0.5 NCCC(N)C(=O)O 13824 [0,2,0,0,0,0|1,0,0]=3 372 B7R0.5 NCCC(N)C(=O)O 14752 [0,2,0,0,0,0|1,0,0]=3 373 B7R0.5 NCCC(O)C(=O)O 23215 [0,2,0,0,0,0|0,0,0]=2 374 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,2,0,0,0,0|1,0,0]=3 375 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,2,0,0,0,0|1,0,0]=3 376 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,2,0,0,0,0|0,0,0]=2 377 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,2,0,0,0,0|1,0,0]=3 378 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,2,0,0,0,0|1,0,0]=3 379 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,2,0,0,0,0|1,0,0]=3 380 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,2,0,0,0,0|1,0,0]=3 381 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [0,2,0,0,0,0|2,0,0]=4 382 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,2,0,0,0,0|0,0,0]=2 383 B7R0.10 C=C(CBr)C(=O)OC 17371 [0,2,0,0,0,0|1,0,1]=4 384 B7R0.10 C=C(CCl)C(=O)OC 17372 [0,2,0,0,0,0|1,0,1]=4 385 B7R0.10 C=C(CO)C(=O)OC 17373 [0,2,0,0,0,0|0,0,2]=4 386 B7R0.10 CCC(Br)C(=O)OC 20191 [0,2,0,0,0,0|1,0,0]=3 387 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [0,2,0,0,0,0|1,0,0]=3 388 B7R0.10 COC(=O)C(Cl)CCl 24797 [0,2,0,0,0,0|1,0,0]=3 389 B7R0.10 COC(=O)C(N)CO 10908 [0,2,0,0,0,0|1,0,0]=3 390 B7R0.10 COC(=O)C(O)OC 17980 [0,2,0,0,0,0|0,0,0]=2 391 B7R0.10 COC(=O)[C@@H](N)CO 10895 [0,2,0,0,0,0|1,0,0]=3 392 B7R0.10 COC(=O)[C@@H](N)CS 10881 [0,2,0,0,0,0|1,0,0]=3 393 B7R0.10 COC(=O)[C@H](N)CO 10896 [0,2,0,0,0,0|1,0,0]=3 394 B7R0.10 CON(C)C(=O)CCl 18657 [0,2,0,0,0,0|2,0,0]=4 395 B7R0.10 OC[C@@H](O)[C@H](O)CO 6771 [0,2,0,0,0,0|0,0,2]=4 396 B7R0.13 CC(C)(CN)C(N)=O 23758 [0,2,0,0,0,0|2,0,0]=4 397 B7R0.13 CCC(C)(C)C(=O)Cl 36536 [0,2,0,0,0,0|2,0,0]=4 398 B7R0.13 CCC(C)(N)C(=O)O 30150 [0,2,0,0,0,0|1,0,0]=3 399 B7R0.13 CCC(F)(F)C(=O)O 15470 [0,2,0,0,0,0|1,0,0]=3 400 B7R0.13 CC[C@@](C)(N)C(=O)O 30164 [0,2,0,0,0,0|1,0,0]=3 401 B7R0.13 CC[C@](C)(N)C(=O)O 29949 [0,2,0,0,0,0|1,0,0]=3 402 B7R0.13 CC[C@](C)(N)C(=O)O 35837 [0,2,0,0,0,0|1,0,0]=3 403 B7R0.13 C[C@@](N)(CS)C(=O)O 28165 [0,2,0,0,0,0|0,1,0]=3 404 B7R0.13 C[C@](N)(CO)C(=O)O 25597 [0,2,0,0,0,0|0,0,0]=2 405 B7R0.14 COC(=O)C(C)(C)F 28958 [0,2,0,0,0,0|1,0,0]=3 406 B7R0.14 COC(=O)C(C)(C)N 16472 [0,2,0,0,0,0|1,0,0]=3 407 B7R0.14 COC(=O)C(C)(C)O 18589 [0,2,0,0,0,0|0,0,0]=2 408 B7R0.14 COC(=O)C(F)(F)F 12490 [0,2,0,0,0,0|2,0,0]=4 409 B7R0.15 CC[C@H](CO)C(=O)O 14232 [0,2,0,0,0,0|0,0,0]=2 410 B7R0.15 COC(OC)C(C)=O 9977 [0,2,0,0,0,0|1,0,0]=3 411 B7R0.17 CC(C)(O)C(C)(C)O 29431 [0,2,0,0,0,0|1,0,1]=4 412 B5R1.2 BrC1COC1 35713 [1,0,0,1,0,0|1,0,1]=4 413 B5R1.2 IC1COC1 29373 [1,0,0,1,0,0|1,0,1]=4 414 B5R1.2 NC1COC1 20414 [1,0,0,1,0,0|1,0,1]=4 415 B5R1.2 O=C1CCC1 9021 [1,0,0,1,0,0|1,0,0]=3 416 B5R1.2 O=C1CCO1 2546 [1,0,0,1,0,0|0,0,0]=2 417 B5R1.2 O=C1COC1 15880 [1,0,0,1,0,0|1,0,0]=3 418 B5R1.2 O=C1CSC1 25389 [1,0,0,1,0,0|1,1,0]=4 419 B5R1.2 OC1CCC1 27295 [1,0,0,1,0,0|1,0,1]=4 420 B5R1.2 OC1CNC1 10157 [1,0,0,1,0,0|1,0,1]=4 421 B5R1.2 OC1CNC1 12930 [1,0,0,1,0,0|1,0,1]=4 422 B5R1.2 OC1COC1 17367 [1,0,0,1,0,0|0,0,1]=3 423 B5R1.3 BrCC1CO1 21362 [1,0,0,1,0,0|1,0,1]=4 424 B5R1.3 C=CC1CO1 23575 [1,0,0,1,0,0|1,0,0]=3 425 B5R1.3 CC[C@@H]1CO1 14098 [1,0,0,1,0,0|1,0,1]=4 426 B5R1.3 CC[C@H]1CO1 14100 [1,0,0,1,0,0|1,0,1]=4 427 B5R1.3 ClCC1CO1 5779 [1,0,0,1,0,0|1,0,1]=4 428 B5R1.3 ClCC1CO1 5780 [1,0,0,1,0,0|1,0,1]=4 429 B5R1.3 O=CC1CC1 12460 [1,0,0,1,0,0|1,0,0]=3 430 B5R1.3 OCC1CC1 9773 [1,0,0,1,0,0|1,0,1]=4 431 B5R1.3 OCC1CO1 21960 [1,0,0,1,0,0|0,0,1]=3 432 B5R1.3 OC[C@@H]1CO1 5832 [1,0,0,1,0,0|0,0,1]=3 433 B5R1.3 OC[C@H]1CO1 5836 [1,0,0,1,0,0|0,0,1]=3 434 B5R1.4 CC1OC1C 35217 [1,0,0,1,0,0|1,0,1]=4 435 B5R1.5 CC1(C)CO1 12772 [1,0,0,1,0,0|1,0,1]=4 436 B7R1.2 CC1=CC(O)=NO1 8647 [0,0,0,1,0,1|1,0,1]=4 437 B7R1.2 CC1=NOC(=O)N1 22560 [0,0,0,1,0,1|1,0,1]=4 438 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,1,0,1|1,0,0]=3 439 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,1,0,1|1,0,0]=3 440 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,1,0,1|2,0,0]=4 441 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,1,0,1|1,0,0]=3 442 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,1,0,1|1,0,0]=3 443 B7R1.2 NC1CNC(=O)C1 31656 [0,0,0,1,0,1|2,0,0]=4 444 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,1,0,1|1,0,0]=3 445 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,1,0,1|1,0,0]=3 446 B7R1.2 O=C1C=C(O)CO1 21770 [0,0,0,1,0,1|0,0,1]=3 447 B7R1.2 O=C1C=CC(O)C1 27265 [0,0,0,1,0,1|1,0,1]=4 448 B7R1.2 O=C1C=CC(O)O1 25366 [0,0,0,1,0,1|1,0,1]=4 449 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,1,0,1|0,0,0]=2 450 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,0,0,1,0,1|1,0,0]=3 451 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,1,0,1|0,0,0]=2 452 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,0,0,1,0,1|1,1,0]=4 453 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,0,0,1,0,1|1,0,0]=3 454 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,1,0,1|0,0,0]=2 455 B7R1.20 O=C(O)CC1CC1 19703 [0,0,0,1,0,1|1,0,0]=3 456 B7R1.4 CC1CCNC1=O 18075 [0,1,0,1,0,0|2,0,0]=4 457 B7R1.4 CC1OCCC1=O 7120 [0,1,0,1,0,0|1,0,0]=3 458 B7R1.4 NC1CCOC1=O 6982 [0,1,0,1,0,0|1,0,0]=3 459 B7R1.4 NC1CCSC1=O 26584 [0,1,0,1,0,0|1,1,0]=4 460 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,1,0,1,0,0|2,0,0]=4 461 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,1,0,0|1,0,0]=3 462 B7R1.4 N[C@@H]1CONC1=O 5763 [0,1,0,1,0,0|1,0,0]=3 463 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,1,0,0|1,0,0]=3 464 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,1,0,1,0,0|1,0,0]=3 465 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,1,0,0|1,0,0]=3 466 B7R1.4 O[C@H]1COC[C@H]1O 14164 [0,1,0,1,0,0|0,0,2]=4 467 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [0,1,0,1,0,0|1,0,0]=3 468 B7R1.18 NC(=O)C1CNC1 29374 [0,1,0,1,0,0|2,0,0]=4 469 B7R1.18 NC(=O)C1CNC1 29375 [0,1,0,1,0,0|2,0,0]=4 470 B7R1.18 O=C(O)C1CCC1 14139 [0,1,0,1,0,0|1,0,0]=3 471 B7R1.18 O=C(O)C1CCN1 19101 [0,1,0,1,0,0|1,0,0]=3 472 B7R1.18 O=C(O)C1CCN1 24713 [0,1,0,1,0,0|1,0,0]=3 473 B7R1.18 O=C(O)C1CCO1 18479 [0,1,0,1,0,0|0,0,0]=2 474 B7R1.18 O=C(O)C1CNC1 10160 [0,1,0,1,0,0|1,0,0]=3 475 B7R1.18 O=C(O)C1CNC1 30447 [0,1,0,1,0,0|1,0,0]=3 476 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,1,0,1,0,0|1,0,0]=3 477 B7R1.19 CC1(C(=O)O)CC1 16037 [0,1,0,1,0,0|1,0,0]=3 478 B7R1.19 NC1(C(=O)O)CC1 11063 [0,1,0,1,0,0|1,0,0]=3 479 B7R1.19 NC1(C(=O)O)CC1 13872 [0,1,0,1,0,0|1,0,0]=3 480 B7R1.19 NC1(C(=O)O)CC1 13873 [0,1,0,1,0,0|1,0,0]=3 481 B7R1.19 O=C(O)C1(O)CC1 12465 [0,1,0,1,0,0|0,0,0]=2 482 B7R1.22 COC(=O)C1CC1 11835 [0,1,0,1,0,0|1,0,0]=3 483 B7R1.22 COC(=O)C1CO1 35239 [0,1,0,1,0,0|0,0,0]=2 484 B7R1.22 COC(=O)[C@H]1CO1 36331 [0,1,0,1,0,0|0,0,0]=2 485 B7R1.22 O=C(CBr)C1CC1 21100 [0,1,0,1,0,0|2,0,0]=4 486 B7R0.6 CC(=O)CCC(=O)O 11206 [0,0,0,0,0,2|0,0,2]=4 487 B7R0.6 CC(=O)NCC(=O)O 8849 [0,0,0,0,0,2|0,0,2]=4 488 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,0,0,0,0,2|2,0,0]=4 489 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,0,0,0,0,2|1,0,1]=4 490 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,0,0,0,0,2|2,0,0]=4 491 B7R0.6 O=C(O)C#CC(=O)O 13735 [0,0,0,0,0,2|1,0,1]=4 492 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [0,0,0,0,0,2|1,0,1]=4