0 B6R0.3 C=CC(N)C(=O)O 21785 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.3 C=C[C@H](N)C(=O)O 21786 [0,0,0,0,0,0|1,0,2]=3 3 B6R0.3 C=C[C@H](N)C(=O)O 29432 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.3 CC(CN)C(=O)O 21922 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.3 CC(CN)C(=O)O 30383 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.3 CCC(=O)C(=O)O 24837 [0,0,0,0,0,0|1,0,1]=2 7 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.3 CCC(Br)C(=O)O 14564 [0,0,0,0,0,0|1,0,0]=1 9 B6R0.3 CCC(C)B(O)O 29484 [0,0,0,0,0,0|1,0,1]=2 10 B6R0.3 CCC(N)C(=O)O 27168 [0,0,0,0,0,0|1,0,0]=1 11 B6R0.3 CCN(C)C(=O)Cl 16066 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,0,0,0,0,0|1,0,0]=1 13 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,0,0,0,0,0|0,0,0]=0 14 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,0,0,0,0,0|1,0,0]=1 15 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,0,0,0,0,0|1,0,0]=1 16 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,0,0,0,0,0|1,0,0]=1 17 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,0,0,0,0,0|0,0,0]=0 18 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,0,0,0,0,0|0,0,0]=0 19 B6R0.3 CC[C@H](N)B(O)O 33648 [0,0,0,0,0,0|2,0,1]=3 20 B6R0.3 CC[C@H](N)B(O)O 33649 [0,0,0,0,0,0|2,0,1]=3 21 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,0,0,0,0,0|1,0,0]=1 22 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,0,0,0,0,0|1,0,0]=1 23 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,0,0,0,0,0|2,0,0]=2 24 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,0,0,0,0,0|2,0,0]=2 25 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,0,0,0,0,0|1,0,0]=1 26 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,0,0,0,0,0|1,0,0]=1 27 B6R0.3 COC(=O)C(C)=O 35415 [0,0,0,0,0,0|3,0,1]=4 28 B6R0.3 CON(C)C(C)=O 12775 [0,0,0,0,0,0|3,0,0]=3 29 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,0,0,0,0,0|1,0,0]=1 30 B6R0.3 C\C=C(/C)B(O)O 34641 [0,0,0,0,0,0|1,0,3]=4 31 B6R0.3 C\C=C(/C)C(=O)O 30426 [0,0,0,0,0,0|0,0,2]=2 32 B6R0.3 NC(=O)[C@@H](N)CO 26034 [0,0,0,0,0,0|3,0,0]=3 33 B6R0.3 NC(CO)C(=O)O 11003 [0,0,0,0,0,0|2,0,0]=2 34 B6R0.3 NC(CS)C(=O)O 12372 [0,0,0,0,0,0|2,0,0]=2 35 B6R0.3 NCC(N)C(=O)O 13822 [0,0,0,0,0,0|2,0,0]=2 36 B6R0.3 NCC(O)C(=O)O 23947 [0,0,0,0,0,0|2,0,0]=2 37 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,0,0,0,0,0|2,0,0]=2 38 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,0,0,0,0,0|2,0,0]=2 39 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,0,0,0,0,0|2,0,0]=2 40 B6R0.3 NC[C@H](O)C(=O)O 26012 [0,0,0,0,0,0|2,0,0]=2 41 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,0,0,0,0,0|2,0,0]=2 42 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,0,0,0,0,0|2,0,0]=2 43 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,0,0,0,0,0|2,0,0]=2 44 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,0,0,0,0,0|2,0,0]=2 45 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,0,0,0,0,0|2,0,0]=2 46 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,0,0,0,0,0|2,0,0]=2 47 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,0,0,0,0,0|2,0,0]=2 48 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,0,0,0,0,0|2,0,0]=2 49 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,0,0,0,0,0|2,0,0]=2 50 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|0,0,2]=3 51 B5R0.1 CC(=O)NCO 11062 [1,0,0,0,0,0|3,0,0]=4 52 B5R0.1 CCCB(O)O 6019 [1,0,0,0,0,0|1,0,1]=3 53 B5R0.1 CCCC(=N)N 16315 [1,0,0,0,0,0|2,0,0]=3 54 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|1,0,0]=2 55 B5R0.1 CCCC(C)N 26317 [1,0,0,0,0,0|2,0,1]=4 56 B5R0.1 CCC[C@@H](C)O 6721 [1,0,0,0,0,0|1,0,1]=3 57 B5R0.1 CCC[C@H](C)O 6719 [1,0,0,0,0,0|1,0,1]=3 58 B5R0.1 CCOC(=S)[S-] 36079 [1,0,0,0,0,0|1,2,0]=4 59 B5R0.1 CCOC(C)=N 2020 [1,0,0,0,0,0|3,0,0]=4 60 B5R0.1 CCSC(C)=S 12459 [1,0,0,0,0,0|2,1,0]=4 61 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|1,0,0]=2 62 B5R0.1 COCC(C)O 1904 [1,0,0,0,0,0|2,0,1]=4 63 B5R0.1 COC[C@@H](C)O 6714 [1,0,0,0,0,0|2,0,1]=4 64 B5R0.1 COC[C@H](C)O 6715 [1,0,0,0,0,0|2,0,1]=4 65 B5R0.1 C[C@@H](O)CCO 6724 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.1 C[C@H](O)CCO 6722 [1,0,0,0,0,0|2,0,1]=4 67 B5R0.1 N#CCC(=O)O 20139 [1,0,0,0,0,0|1,0,1]=3 68 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|1,0,0]=2 69 B5R0.1 NCCC(N)=O 18936 [1,0,0,0,0,0|2,0,0]=3 70 B5R0.1 O=C(Cl)CCBr 31904 [1,0,0,0,0,0|2,0,0]=3 71 B5R0.1 O=C(Cl)CCCl 13691 [1,0,0,0,0,0|2,0,0]=3 72 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|1,0,0]=2 73 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|1,0,0]=2 74 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|1,0,0]=2 75 B5R0.1 O=C(O)\C=C\Cl 35750 [1,0,0,0,0,0|1,0,2]=4 76 B5R0.1 O=C(O)\C=C\I 11671 [1,0,0,0,0,0|1,0,2]=4 77 B5R0.1 O=[N+]([O-])CCO 14208 [1,0,0,0,0,0|2,0,1]=4 78 B5R0.3 C#CC(O)CC 26391 [1,0,0,0,0,0|2,0,1]=4 79 B5R0.3 C=C[C@H](O)CO 19971 [1,0,0,0,0,0|3,0,0]=4 80 B5R0.3 CCC(N)CO 14779 [1,0,0,0,0,0|1,0,1]=3 81 B5R0.3 CC[C@@H](O)CO 14093 [1,0,0,0,0,0|1,0,1]=3 82 B5R0.3 CC[C@H](C)C#N 32183 [1,0,0,0,0,0|1,0,1]=3 83 B5R0.3 CC[C@H](C)CN 16256 [1,0,0,0,0,0|1,0,1]=3 84 B5R0.3 CC[C@H](O)CO 14096 [1,0,0,0,0,0|1,0,1]=3 85 B5R0.3 CO[C@@H](C)CN 17733 [1,0,0,0,0,0|2,0,1]=4 86 B5R0.3 CO[C@@H](C)CN 17747 [1,0,0,0,0,0|2,0,1]=4 87 B5R0.3 CO[C@@H](C)CO 26646 [1,0,0,0,0,0|1,0,1]=3 88 B5R0.3 CO[C@H](C)CN 17734 [1,0,0,0,0,0|2,0,1]=4 89 B5R0.3 CO[C@H](C)CN 17748 [1,0,0,0,0,0|2,0,1]=4 90 B5R0.3 NC(CO)CO 11931 [1,0,0,0,0,0|2,0,1]=4 91 B5R0.3 NC[C@@H](O)CO 5711 [1,0,0,0,0,0|2,0,1]=4 92 B5R0.3 NC[C@H](O)CO 5712 [1,0,0,0,0,0|2,0,1]=4 93 B5R0.3 O=CC(Cl)C=O 27131 [1,0,0,0,0,0|2,0,1]=4 94 B5R0.3 O=CC(O)CO 13962 [1,0,0,0,0,0|2,0,0]=3 95 B5R0.3 O=C[C@@H](O)CO 6339 [1,0,0,0,0,0|2,0,0]=3 96 B5R0.3 O=C[C@@H](O)CO 6340 [1,0,0,0,0,0|2,0,0]=3 97 B5R0.3 O=C[C@H](O)CO 6338 [1,0,0,0,0,0|2,0,0]=3 98 B5R0.3 OCC(O)CCl 21311 [1,0,0,0,0,0|2,0,1]=4 99 B5R0.3 OCC(O)CO 16092 [1,0,0,0,0,0|2,0,1]=4 100 B5R0.3 OC[C@@H](O)CCl 5741 [1,0,0,0,0,0|2,0,1]=4 101 B5R0.3 OC[C@H](O)CCl 5740 [1,0,0,0,0,0|2,0,1]=4 102 B5R0.5 C=C(C)C(=O)Cl 45061 [1,0,0,0,0,0|1,0,2]=4 103 B5R0.5 C=C(C)C(=O)[O-] 13118 [1,0,0,0,0,0|0,0,3]=4 104 B5R0.5 C=C(C)C(=O)[O-] 13119 [1,0,0,0,0,0|0,0,3]=4 105 B5R0.5 C=C(C)C(=O)[O-] 21062 [1,0,0,0,0,0|0,0,3]=4 106 B5R0.5 C=C(C)C(=O)[O-] 21065 [1,0,0,0,0,0|0,0,3]=4 107 B5R0.5 CC(=O)C(=O)O 18177 [1,0,0,0,0,0|1,0,1]=3 108 B5R0.5 CC(=O)C(C)Br 12679 [1,0,0,0,0,0|2,0,0]=3 109 B5R0.5 CC(Br)C(=O)Cl 35707 [1,0,0,0,0,0|2,0,0]=3 110 B5R0.5 CC(C)B(O)O 7987 [1,0,0,0,0,0|1,0,1]=3 111 B5R0.5 CC(C)C(=O)Cl 18648 [1,0,0,0,0,0|1,0,0]=2 112 B5R0.5 CC(C)C(C)O 32297 [1,0,0,0,0,0|1,0,1]=3 113 B5R0.5 CC(C)C(N)=O 21345 [1,0,0,0,0,0|1,0,0]=2 114 B5R0.5 CC(Cl)C(=O)O 5746 [1,0,0,0,0,0|1,0,0]=2 115 B5R0.5 CC(F)C(=O)O 13698 [1,0,0,0,0,0|1,0,0]=2 116 B5R0.5 CC(N)B(O)O 33616 [1,0,0,0,0,0|2,0,1]=4 117 B5R0.5 CC(N)C(=O)O 11009 [1,0,0,0,0,0|1,0,0]=2 118 B5R0.5 CC(O)C(=O)O 30331 [1,0,0,0,0,0|1,0,0]=2 119 B5R0.5 CC(O)C(=O)[O-] 20459 [1,0,0,0,0,0|1,0,1]=3 120 B5R0.5 CN(C)C(=N)N 19198 [1,0,0,0,0,0|3,0,0]=4 121 B5R0.5 CN(C)C(=O)Cl 29326 [1,0,0,0,0,0|2,0,0]=3 122 B5R0.5 CN(C)C(=S)Cl 35206 [1,0,0,0,0,0|2,1,0]=4 123 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,0,0,0,0,0|1,0,0]=2 124 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,0,0,0,0,0|1,0,0]=2 125 B5R0.5 C[C@@H](N)B(O)O 33655 [1,0,0,0,0,0|2,0,1]=4 126 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,0,0,0,0,0|1,0,0]=2 127 B5R0.5 C[C@@H](N)C(N)=O 12667 [1,0,0,0,0,0|2,0,0]=3 128 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,0,0,0,0,0|1,0,0]=2 129 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,0,0,0,0,0|1,0,0]=2 130 B5R0.5 C[C@H](N)B(O)O 33647 [1,0,0,0,0,0|2,0,1]=4 131 B5R0.5 C[C@H](N)C(=O)O 12862 [1,0,0,0,0,0|1,0,0]=2 132 B5R0.5 C[C@H](N)C(N)=O 5715 [1,0,0,0,0,0|2,0,0]=3 133 B5R0.5 C[C@H](O)C(=O)O 26021 [1,0,0,0,0,0|1,0,0]=2 134 B5R0.5 C[N+](C)=C(Cl)Cl 32209 [1,0,0,0,0,0|3,0,0]=4 135 B5R0.5 O=C(O)C(=O)O 17416 [1,0,0,0,0,0|2,0,1]=4 136 B5R0.5 O=C(O)C(=O)O 22393 [1,0,0,0,0,0|2,0,1]=4 137 B5R0.5 O=C(O)C(F)F 12637 [1,0,0,0,0,0|2,0,0]=3 138 B5R0.5 O=C([O-])C(Cl)Cl 27176 [1,0,0,0,0,0|2,0,1]=4 139 B5R0.5 [*]C(=O)[C@H](C)N 24898 [1,0,0,0,0,0|2,0,0]=3 140 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [0,1,0,0,0,0|1,0,1]=3 141 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [0,1,0,0,0,0|1,0,1]=3 142 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [0,1,0,0,0,0|1,0,1]=3 143 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [0,1,0,0,0,0|1,0,1]=3 144 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [0,1,0,0,0,0|1,0,1]=3 145 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [0,1,0,0,0,0|1,0,1]=3 146 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,1,0,0,0,0|1,0,0]=2 147 B7R0.5 CCCC(C)C(=O)O 2465 [0,1,0,0,0,0|0,0,0]=1 148 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,1,0,0,0,0|0,0,0]=1 149 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,1,0,0,0,0|1,0,0]=2 150 B7R0.5 CCOC(=S)C(N)=O 24587 [0,1,0,0,0,0|2,0,1]=4 151 B7R0.5 NC(CCO)C(=O)O 13833 [0,1,0,0,0,0|1,0,0]=2 152 B7R0.5 NC(CCS)C(=O)O 19432 [0,1,0,0,0,0|1,0,0]=2 153 B7R0.5 NCCC(N)C(=O)O 13824 [0,1,0,0,0,0|1,0,0]=2 154 B7R0.5 NCCC(N)C(=O)O 14752 [0,1,0,0,0,0|1,0,0]=2 155 B7R0.5 NCCC(O)C(=O)O 23215 [0,1,0,0,0,0|1,0,0]=2 156 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,1,0,0,0,0|1,0,0]=2 157 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,1,0,0,0,0|1,0,0]=2 158 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,1,0,0,0,0|1,0,0]=2 159 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,1,0,0,0,0|1,0,0]=2 160 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,1,0,0,0,0|1,0,0]=2 161 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,1,0,0,0,0|1,0,0]=2 162 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,1,0,0,0,0|1,0,0]=2 163 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [0,1,0,0,0,0|2,0,0]=3 164 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,1,0,0,0,0|1,0,0]=2 165 B7R0.10 C=C(CBr)C(=O)OC 17371 [0,1,0,0,0,0|1,0,2]=4 166 B7R0.10 C=C(CCl)C(=O)OC 17372 [0,1,0,0,0,0|1,0,2]=4 167 B7R0.10 C=C(CO)C(=O)OC 17373 [0,1,0,0,0,0|1,0,2]=4 168 B7R0.10 CCC(Br)C(=O)OC 20191 [0,1,0,0,0,0|1,0,0]=2 169 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [0,1,0,0,0,0|1,0,0]=2 170 B7R0.10 COC(=O)C(Cl)CCl 24797 [0,1,0,0,0,0|2,0,0]=3 171 B7R0.10 COC(=O)C(N)CO 10908 [0,1,0,0,0,0|2,0,0]=3 172 B7R0.10 COC(=O)C(O)OC 17980 [0,1,0,0,0,0|2,0,0]=3 173 B7R0.10 COC(=O)[C@@H](N)CO 10895 [0,1,0,0,0,0|2,0,0]=3 174 B7R0.10 COC(=O)[C@@H](N)CS 10881 [0,1,0,0,0,0|2,0,0]=3 175 B7R0.10 COC(=O)[C@H](N)CO 10896 [0,1,0,0,0,0|2,0,0]=3 176 B7R0.10 CON(C)C(=O)CCl 18657 [0,1,0,0,0,0|3,0,0]=4 177 B7R0.13 CC(C)(CN)C(N)=O 23758 [0,1,0,0,0,0|2,0,0]=3 178 B7R0.13 CCC(C)(C)C(=O)Cl 36536 [0,1,0,0,0,0|1,0,0]=2 179 B7R0.13 CCC(C)(N)C(=O)O 30150 [0,1,0,0,0,0|0,0,0]=1 180 B7R0.13 CCC(F)(F)C(=O)O 15470 [0,1,0,0,0,0|1,0,0]=2 181 B7R0.13 CC[C@@](C)(N)C(=O)O 30164 [0,1,0,0,0,0|0,0,0]=1 182 B7R0.13 CC[C@](C)(N)C(=O)O 29949 [0,1,0,0,0,0|0,0,0]=1 183 B7R0.13 CC[C@](C)(N)C(=O)O 35837 [0,1,0,0,0,0|0,0,0]=1 184 B7R0.13 C[C@@](N)(CS)C(=O)O 28165 [0,1,0,0,0,0|1,0,0]=2 185 B7R0.13 C[C@](N)(CO)C(=O)O 25597 [0,1,0,0,0,0|1,0,0]=2 186 B7R0.14 CCC(C)[B-](F)(F)F 11289 [0,1,0,0,0,0|3,0,0]=4 187 B7R0.15 CCN(CC)C(=S)[S-] 16843 [0,1,0,0,0,0|1,2,0]=4 188 B7R0.15 CC[C@H](CO)C(=O)O 14232 [0,1,0,0,0,0|0,0,0]=1 189 B7R0.15 COC(OC)C(C)=O 9977 [0,1,0,0,0,0|2,0,0]=3 190 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,0,0,0,0|2,0,1]=4 191 B7R0.16 CC(C)C(N)B(O)O 33617 [0,1,0,0,0,0|2,0,1]=4 192 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,0,0,0,0|1,0,0]=2 193 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,0,0,0,0|1,0,0]=2 194 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,0,0,0,0|1,0,0]=2 195 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,0,0,0,0|1,0,0]=2 196 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,1,0,0,0,0|2,0,0]=3 197 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,0,0,0,0|1,0,0]=2 198 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,0,0|1,0,0]=2 199 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,0,0|1,0,0]=2 200 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,1,0,0,0,0|2,0,1]=4 201 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,0,0|1,0,0]=2 202 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,0,0|1,0,0]=2 203 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,0,0|1,0,0]=2 204 B7R0.16 O=C(O)C(=O)C(Br)Br 44866 [0,1,0,0,0,0|2,0,1]=4 205 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,1,0,0,0,0|2,0,1]=4 206 B7R1.4 CC1CCNC1=O 18075 [0,0,0,1,0,0|1,0,0]=2 207 B7R1.4 CC1OCCC1=O 7120 [0,0,0,1,0,0|2,0,0]=3 208 B7R1.4 CC1OCCC1S 9972 [0,0,0,1,0,0|2,0,1]=4 209 B7R1.4 CN1CCCC1=O 17618 [0,0,0,1,0,0|2,0,0]=3 210 B7R1.4 NC1CCOC1=O 6982 [0,0,0,1,0,0|1,0,0]=2 211 B7R1.4 NC1CCSC1=O 26584 [0,0,0,1,0,0|1,1,0]=3 212 B7R1.4 NN1CCCC1=O 26204 [0,0,0,1,0,0|3,0,0]=4 213 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [0,0,0,1,0,0|2,0,1]=4 214 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,0,0,1,0,0|2,0,0]=3 215 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,0,0,1,0,0|1,0,0]=2 216 B7R1.4 N[C@@H]1CONC1=O 5763 [0,0,0,1,0,0|3,0,0]=4 217 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [0,0,0,1,0,0|2,0,1]=4 218 B7R1.4 N[C@H]1CCOC1=O 13830 [0,0,0,1,0,0|1,0,0]=2 219 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,0,0,1,0,0|2,0,0]=3 220 B7R1.4 O=C1OCCC1Br 10714 [0,0,0,1,0,0|1,0,0]=2 221 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [0,0,0,1,0,0|2,0,0]=3 222 B7R1.18 CC(O)C1CCC1 16458 [0,0,0,1,0,0|1,0,1]=3 223 B7R1.18 NC(=O)C1CNC1 29374 [0,0,0,1,0,0|2,0,0]=3 224 B7R1.18 NC(=O)C1CNC1 29375 [0,0,0,1,0,0|2,0,0]=3 225 B7R1.18 O=C(O)C1CCC1 14139 [0,0,0,1,0,0|0,0,0]=1 226 B7R1.18 O=C(O)C1CCN1 19101 [0,0,0,1,0,0|1,0,0]=2 227 B7R1.18 O=C(O)C1CCN1 24713 [0,0,0,1,0,0|1,0,0]=2 228 B7R1.18 O=C(O)C1CCO1 18479 [0,0,0,1,0,0|1,0,0]=2 229 B7R1.18 O=C(O)C1CNC1 10160 [0,0,0,1,0,0|1,0,0]=2 230 B7R1.18 O=C(O)C1CNC1 30447 [0,0,0,1,0,0|1,0,0]=2 231 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,0,0,1,0,0|1,0,0]=2 232 B7R1.18 OB(O)C1CCC1 30320 [0,0,0,1,0,0|1,0,1]=3 233 B7R1.19 CC1(C(=O)O)CC1 16037 [0,0,0,1,0,0|0,0,0]=1 234 B7R1.19 NC1(C(=O)O)CC1 11063 [0,0,0,1,0,0|1,0,0]=2 235 B7R1.19 NC1(C(=O)O)CC1 13872 [0,0,0,1,0,0|1,0,0]=2 236 B7R1.19 NC1(C(=O)O)CC1 13873 [0,0,0,1,0,0|1,0,0]=2 237 B7R1.19 O=C(O)C1(O)CC1 12465 [0,0,0,1,0,0|1,0,0]=2 238 B7R0.2 C=CC(C)CC(=O)O 21406 [0,0,0,0,0,1|0,0,2]=3 239 B7R0.2 CCC(=O)CC(C)=O 24813 [0,0,0,0,0,1|2,0,1]=4 240 B7R0.2 CCC(C)CC(=O)O 11272 [0,0,0,0,0,1|0,0,0]=1 241 B7R0.2 CCC(N)CC(=O)O 13448 [0,0,0,0,0,1|1,0,0]=2 242 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,0,0,0,0,1|0,0,0]=1 243 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,0,0,0,0,1|0,0,0]=1 244 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,0,0,0,0,1|0,0,1]=2 245 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,0,0,0,0,1|2,0,1]=4 246 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,0,0,0,0,1|2,0,0]=3 247 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,0,0,0,0,1|2,0,0]=3 248 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,0,0,0,0,1|2,0,0]=3 249 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,0,0,0,0,1|2,0,0]=3 250 B4R0.1 C#CC(=O)O 23201 [2,0,0,0,0,0|0,0,2]=4 251 B4R0.1 C#C[C@@H](C)O 20211 [2,0,0,0,0,0|0,0,2]=4 252 B4R0.1 C=C(C)CCl 20429 [2,0,0,0,0,0|1,0,1]=4 253 B4R0.1 C=CC(=O)O 21090 [2,0,0,0,0,0|0,0,2]=4 254 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|1,0,1]=4 255 B4R0.1 CC(C)=CBr 29713 [2,0,0,0,0,0|1,0,1]=4 256 B4R0.1 CC(C)CI 3951 [2,0,0,0,0,0|1,0,1]=4 257 B4R0.1 CC(C)NN 26972 [2,0,0,0,0,0|2,0,0]=4 258 B4R0.1 CC(O)CBr 12555 [2,0,0,0,0,0|1,0,0]=3 259 B4R0.1 CC=C(C)C 2026 [2,0,0,0,0,0|1,0,1]=4 260 B4R0.1 CCB(O)O 7960 [2,0,0,0,0,0|1,0,1]=4 261 B4R0.1 CCC(C)Br 3753 [2,0,0,0,0,0|1,0,0]=3 262 B4R0.1 CCC(C)I 3940 [2,0,0,0,0,0|1,0,0]=3 263 B4R0.1 CCC(C)O 6718 [2,0,0,0,0,0|0,0,0]=2 264 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,0]=3 265 B4R0.1 CCN(C)C 10322 [2,0,0,0,0,0|1,0,1]=4 266 B4R0.1 CCS(=O)[O-] 24643 [2,0,0,0,0,0|1,0,1]=4 267 B4R0.1 CC[C@@H](C)N 6741 [2,0,0,0,0,0|1,0,0]=3 268 B4R0.1 CC[C@@H](C)O 6717 [2,0,0,0,0,0|0,0,0]=2 269 B4R0.1 CC[C@H](C)N 6743 [2,0,0,0,0,0|1,0,0]=3 270 B4R0.1 CN(C)C=O 23341 [2,0,0,0,0,0|1,0,0]=3 271 B4R0.1 CNC(C)C 10279 [2,0,0,0,0,0|1,0,1]=4 272 B4R0.1 C[C@@H](Cl)CO 8287 [2,0,0,0,0,0|1,0,1]=4 273 B4R0.1 C[C@@H](N)CN 29215 [2,0,0,0,0,0|2,0,0]=4 274 B4R0.1 C[C@@H](N)CO 9884 [2,0,0,0,0,0|1,0,1]=4 275 B4R0.1 C[C@@H](O)CBr 23955 [2,0,0,0,0,0|1,0,0]=3 276 B4R0.1 C[C@@H](O)CCl 14071 [2,0,0,0,0,0|1,0,0]=3 277 B4R0.1 C[C@@H](O)CI 23956 [2,0,0,0,0,0|1,0,0]=3 278 B4R0.1 C[C@@H](O)CN 5721 [2,0,0,0,0,0|1,0,0]=3 279 B4R0.1 C[C@@H](O)CO 5857 [2,0,0,0,0,0|1,0,0]=3 280 B4R0.1 C[C@H](Cl)CO 8285 [2,0,0,0,0,0|1,0,1]=4 281 B4R0.1 C[C@H](N)CN 15232 [2,0,0,0,0,0|2,0,0]=4 282 B4R0.1 C[C@H](N)CO 5710 [2,0,0,0,0,0|1,0,1]=4 283 B4R0.1 C[C@H](O)CBr 20478 [2,0,0,0,0,0|1,0,0]=3 284 B4R0.1 C[C@H](O)CCl 14072 [2,0,0,0,0,0|1,0,0]=3 285 B4R0.1 C[C@H](O)CN 5720 [2,0,0,0,0,0|1,0,0]=3 286 B4R0.1 C[C@H](O)CO 5853 [2,0,0,0,0,0|1,0,0]=3 287 B4R0.1 NC(=O)CBr 31995 [2,0,0,0,0,0|2,0,0]=4 288 B4R0.1 NC(=O)CI 12542 [2,0,0,0,0,0|2,0,0]=4 289 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|1,0,0]=3 290 B4R0.1 NCC(=O)[O-] 26210 [2,0,0,0,0,0|1,0,1]=4 291 B4R0.1 NCC(=O)[O-] 9921 [2,0,0,0,0,0|1,0,1]=4 292 B4R0.1 NCC(N)=O 13019 [2,0,0,0,0,0|2,0,0]=4 293 B4R0.1 O=C(Cl)CBr 24880 [2,0,0,0,0,0|2,0,0]=4 294 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|1,0,0]=3 295 B4R0.1 O=CC(=O)O 19965 [2,0,0,0,0,0|1,0,1]=4 296 B4R0.1 [C-]#[N+]C(C)C 29396 [2,0,0,0,0,0|2,0,0]=4 297 B4R0.2 C=CCCN 10268 [2,0,0,0,0,0|2,0,0]=4 298 B4R0.2 C=CCCN 36002 [2,0,0,0,0,0|2,0,0]=4 299 B4R0.2 C=CCCO 18909 [2,0,0,0,0,0|2,0,0]=4 300 B4R0.2 C=COCC 18645 [2,0,0,0,0,0|2,0,0]=4 301 B4R0.2 CCCCBr 3752 [2,0,0,0,0,0|1,0,1]=4 302 B4R0.2 CCCCI 3939 [2,0,0,0,0,0|1,0,1]=4 303 B4R0.2 CCN=C=O 18636 [2,0,0,0,0,0|1,0,1]=4 304 B4R0.2 COCCO 35138 [2,0,0,0,0,0|1,0,1]=4 305 B4R0.2 CSCCO 10846 [2,0,0,0,0,0|1,0,1]=4 306 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|1,0,1]=4 307 B4R0.2 N#CCC=O 18435 [2,0,0,0,0,0|1,0,1]=4 308 B6R0.1 C#CC(=O)OCC 4070 [1,1,0,0,0,0|2,0,0]=4 309 B6R0.1 C=CC(=O)OCC 24719 [1,1,0,0,0,0|2,0,0]=4 310 B6R0.1 CC#CC(=O)OC 12783 [1,1,0,0,0,0|0,0,2]=4 311 B6R0.1 CCOC(=O)C#N 26282 [1,1,0,0,0,0|2,0,0]=4 312 B6R0.1 CCOC(=O)C=O 27307 [1,1,0,0,0,0|1,0,1]=4 313 B6R0.1 CCOC(=O)CF 23757 [1,1,0,0,0,0|2,0,0]=4 314 B6R0.1 CCOC(=O)CN 10926 [1,1,0,0,0,0|2,0,0]=4 315 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|1,0,0]=3 316 B6R0.1 CC\C=C(/C)C=O 36081 [1,1,0,0,0,0|1,0,1]=4 317 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|1,0,0]=3 318 B6R0.1 COC(=O)CCBr 19970 [1,1,0,0,0,0|1,0,0]=3 319 B6R0.1 COC(=O)CCN 10900 [1,1,0,0,0,0|1,0,0]=3 320 B6R0.1 O=C(CBr)CCBr 35308 [1,1,0,0,0,0|2,0,0]=4 321 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [1,1,0,0,0,0|1,0,1]=4 322 B6R0.2 CC(C)=CC(=O)O 21295 [1,1,0,0,0,0|0,0,2]=4 323 B6R0.2 CC(C)CB(O)O 7976 [1,1,0,0,0,0|1,0,1]=4 324 B6R0.2 CC(Cl)OC(=O)Cl 17418 [1,1,0,0,0,0|2,0,0]=4 325 B6R0.2 CC(O)CC(=O)O 13860 [1,1,0,0,0,0|0,0,0]=2 326 B6R0.2 CN(C)CC(=O)O 21520 [1,1,0,0,0,0|1,0,0]=3 327 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,1,0,0,0,0|0,0,0]=2 328 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [1,1,0,0,0,0|1,0,1]=4 329 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,1,0,0,0,0|0,0,0]=2 330 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [1,1,0,0,0,0|1,0,1]=4 331 B6R0.2 O=C(O)CC(=O)O 35063 [1,1,0,0,0,0|1,0,1]=4 332 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [1,1,0,0,0,0|2,0,0]=4 333 B6R0.4 C#CCCC(=O)O 32190 [1,1,0,0,0,0|0,0,1]=3 334 B6R0.4 C=C(C)CNCC 10272 [1,1,0,0,0,0|2,0,0]=4 335 B6R0.4 C=CCCC(=O)O 20009 [1,1,0,0,0,0|0,0,1]=3 336 B6R0.4 CC(=O)CCCCl 17207 [1,1,0,0,0,0|1,0,0]=3 337 B6R0.4 CC(=O)NCCN 19141 [1,1,0,0,0,0|2,0,0]=4 338 B6R0.4 CC(=O)OCCBr 19081 [1,1,0,0,0,0|2,0,0]=4 339 B6R0.4 CCCCB(O)O 1765 [1,1,0,0,0,0|1,0,1]=4 340 B6R0.4 CCCCC(=O)Cl 21358 [1,1,0,0,0,0|1,0,0]=3 341 B6R0.4 CCCCC(=O)[O-] 27064 [1,1,0,0,0,0|0,0,1]=3 342 B6R0.4 CCCC[C@@H](C)O 6730 [1,1,0,0,0,0|1,0,1]=4 343 B6R0.4 CCCC[C@H](C)O 6732 [1,1,0,0,0,0|1,0,1]=4 344 B6R0.4 CCNCC(=O)O 23122 [1,1,0,0,0,0|0,0,0]=2 345 B6R0.4 CC\C=C\C(C)=O 32068 [1,1,0,0,0,0|1,0,1]=4 346 B6R0.4 COCCC(O)Br 10478 [1,1,0,0,0,0|1,0,1]=4 347 B6R0.4 O=C(Cl)CCCCl 32347 [1,1,0,0,0,0|1,0,0]=3 348 B6R0.4 O=C(O)CCCBr 3754 [1,1,0,0,0,0|0,0,0]=2 349 B6R0.4 O=C(O)CCCS 36247 [1,1,0,0,0,0|0,0,0]=2 350 B6R0.5 CCCP(=O)(O)O 35052 [1,1,0,0,0,0|1,0,0]=3 351 B6R0.5 CCCS(=O)(=O)Cl 24570 [1,1,0,0,0,0|1,0,1]=4 352 B6R0.5 NCCP(=O)(O)O 24873 [1,1,0,0,0,0|2,0,0]=4 353 B6R0.5 NCCP(=O)(O)O 24874 [1,1,0,0,0,0|2,0,0]=4 354 B6R0.5 NCCS(=O)(=O)O 18250 [1,1,0,0,0,0|2,0,0]=4 355 B6R0.8 CC(C)(CO)CO 22258 [1,1,0,0,0,0|1,0,1]=4 356 B6R0.8 CNC(C)(C)CO 35872 [1,1,0,0,0,0|1,0,1]=4 357 B6R0.9 C=CC(OC)OC 23316 [1,1,0,0,0,0|2,0,0]=4 358 B6R0.9 COC(CO)OC 35929 [1,1,0,0,0,0|1,0,1]=4 359 B6R0.7 CC(=O)C(C)(C)O 20018 [1,1,0,0,0,0|1,0,0]=3 360 B6R0.7 CC(C)(Br)C(=O)Br 18672 [1,1,0,0,0,0|1,0,0]=3 361 B6R0.7 CC(C)(C)C(=O)O 16826 [1,1,0,0,0,0|0,0,0]=2 362 B6R0.7 CC(C)(C)C(=O)[O-] 31972 [1,1,0,0,0,0|0,0,1]=3 363 B6R0.7 CC(C)(C)C(O)=S 15276 [1,1,0,0,0,0|0,1,0]=3 364 B6R0.7 CC(C)(C)S(N)=O 9911 [1,1,0,0,0,0|2,0,0]=4 365 B6R0.7 CC(C)(C)[S@@](N)=O 6057 [1,1,0,0,0,0|2,0,0]=4 366 B6R0.7 CC(C)(C)[S@](N)=O 6058 [1,1,0,0,0,0|2,0,0]=4 367 B6R0.7 CC(C)(N)C(=O)O 16474 [1,1,0,0,0,0|0,0,0]=2 368 B6R0.7 CC(C)(N)C(N)=O 31964 [1,1,0,0,0,0|1,0,0]=3 369 B6R0.7 CC(C)S(=O)(=O)Cl 31414 [1,1,0,0,0,0|1,0,1]=4 370 B6R0.7 CC(C)S(N)(=O)=O 16612 [1,1,0,0,0,0|1,0,1]=4 371 B6R0.7 CC(F)(F)C(=O)O 35923 [1,1,0,0,0,0|1,0,0]=3 372 B6R0.7 C[C@H](N)P(=O)(O)O 12450 [1,1,0,0,0,0|2,0,0]=4 373 B6R0.7 O=C(O)C(F)(F)Cl 32388 [1,1,0,0,0,0|2,0,0]=4 374 B6R0.7 O=C(O)C(F)(F)F 12671 [1,1,0,0,0,0|2,0,0]=4 375 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,1,0,0,0,1|0,0,0]=2 376 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,1,0,0,0,1|0,0,0]=2 377 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,1,0,0,0,1|0,0,0]=2 378 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,1,0,0,0,1|0,0,0]=2 379 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,1,0,0,0,1|0,0,0]=2 380 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,1,0,0,0,1|1,0,0]=3 381 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,1,0,0,0,1|1,0,0]=3 382 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,1,0,0,0,1|1,0,0]=3 383 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [0,1,0,0,0,1|2,0,0]=4 384 B8R0.5 C#CC[C@@H](N)CC(=O)O 30075 [0,1,0,0,0,1|1,0,1]=4 385 B8R0.5 C#CC[C@H](N)CC(=O)O 30067 [0,1,0,0,0,1|1,0,1]=4 386 B8R0.5 C=CC[C@@H](N)CC(=O)O 30072 [0,1,0,0,0,1|1,0,1]=4 387 B8R0.5 C=CC[C@H](N)CC(=O)O 30120 [0,1,0,0,0,1|1,0,1]=4 388 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,1,0,0,0,1|1,0,1]=4 389 B8R0.5 COCC(C)OC(C)=O 4049 [0,1,0,0,0,1|1,0,0]=3 390 B8R0.16 COC(CC(C)=O)OC 13759 [0,1,0,0,0,1|2,0,0]=4 391 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,1,0,0,0,1|1,0,1]=4 392 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,1,0,0,0,1|1,0,0]=3 393 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,1,0,0,0,1|1,0,0]=3 394 B8R0.19 COC(=O)CC(O)CCl 21114 [0,1,0,0,0,1|2,0,0]=4 395 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [0,1,0,0,0,1|2,0,0]=4 396 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,1,0,0,0,1|1,0,0]=3 397 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,1,0,0,0,1|1,0,0]=3 398 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,1,0,0,0,1|1,0,0]=3 399 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,1,0,0,0,1|1,0,0]=3 400 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,1,0,0,0,1|1,0,0]=3 401 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,1,0,0,0,1|1,0,0]=3 402 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,1,0,0,0,1|1,0,0]=3 403 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,1,0,0,0,1|1,0,0]=3 404 B8R0.3 C=CC[C@@H](N)C(=O)OC 30168 [0,2,0,0,0,0|1,0,1]=4 405 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [0,2,0,0,0,0|1,0,0]=3 406 B8R0.3 CCOC(=O)C(=O)CC 24313 [0,2,0,0,0,0|1,0,1]=4 407 B8R0.3 CCOC(=O)[C@@H](N)CO 19044 [0,2,0,0,0,0|2,0,0]=4 408 B8R0.3 CCOC(=O)[C@@H](N)CS 10909 [0,2,0,0,0,0|2,0,0]=4 409 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [0,2,0,0,0,0|1,0,0]=3 410 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [0,2,0,0,0,0|1,0,0]=3 411 B8R0.8 CSCCC(N)C(=O)O 20205 [0,2,0,0,0,0|1,0,0]=3 412 B8R0.8 CSCC[C@H](N)C(=O)O 14349 [0,2,0,0,0,0|1,0,0]=3 413 B8R0.8 CSCC[C@H](N)C(=O)O 18503 [0,2,0,0,0,0|1,0,0]=3 414 B8R0.8 C[Se]CC[C@H](N)C(=O)O 13834 [0,2,0,0,0,0|1,0,0]=3 415 B8R0.8 NCCCC(N)C(=O)O 36401 [0,2,0,0,0,0|1,0,0]=3 416 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [0,2,0,0,0,0|1,0,0]=3 417 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [0,2,0,0,0,0|1,0,0]=3 418 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [0,2,0,0,0,0|1,0,0]=3 419 B8R0.12 C=CCC(C)(C)C(=O)O 12797 [0,2,0,0,0,0|0,0,1]=3 420 B8R0.12 C=CC[C@@](C)(N)C(=O)O 30177 [0,2,0,0,0,0|0,0,1]=3 421 B8R0.12 C=CC[C@](C)(N)C(=O)O 30178 [0,2,0,0,0,0|0,0,1]=3 422 B8R0.12 CC(C)(CCN)C(=O)O 33781 [0,2,0,0,0,0|0,0,0]=2 423 B8R0.13 C#CC(C)(C)C(=O)OC 34960 [0,2,0,0,0,0|0,0,2]=4 424 B8R0.13 C#CC(C)(C)C(=O)OC 34960 [0,2,0,0,0,0|0,0,2]=4 425 B8R0.13 CC[C@](C)(N)C(=O)OC 30388 [0,2,0,0,0,0|0,0,0]=2 426 B8R0.13 COC(=O)C(C)(C)CI 18310 [0,2,0,0,0,0|1,0,0]=3 427 B8R0.20 CCN(CC)C(=O)CCl 32343 [0,2,0,0,0,0|2,0,0]=4 428 B8R0.37 CC(C)C(C)(N)C(N)=O 22146 [0,2,0,0,0,0|1,0,0]=3 429 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,2,0,0,0,0|0,0,0]=2 430 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,2,0,0,0,0|0,0,0]=2 431 B8R0.27 CC(C)(C)C(=O)C(=O)O 14270 [0,2,0,0,0,0|1,0,1]=4 432 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 15620 [0,2,0,0,0,0|1,0,0]=3 433 B8R0.27 CC(C)(C)[C@H](Br)C(=O)O 26243 [0,2,0,0,0,0|1,0,0]=3 434 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 16885 [0,2,0,0,0,0|1,0,0]=3 435 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 25580 [0,2,0,0,0,0|1,0,0]=3 436 B8R0.27 CC(C)(S)C(N)C(=O)O 36041 [0,2,0,0,0,0|1,0,0]=3 437 B8R0.27 CC(C)(S)[C@H](N)C(=O)O 35218 [0,2,0,0,0,0|1,0,0]=3 438 B6R1.2 BrC1=CCCC1 29715 [1,0,0,1,0,0|2,0,0]=4 439 B6R1.2 CC1=NCCC1 9412 [1,0,0,1,0,0|2,0,0]=4 440 B6R1.2 CC1CCCO1 10841 [1,0,0,1,0,0|1,0,1]=4 441 B6R1.2 NC1=NCCC1 32058 [1,0,0,1,0,0|2,0,0]=4 442 B6R1.2 O=C1C=CCC1 9803 [1,0,0,1,0,0|1,0,1]=4 443 B6R1.2 O=C1CCCC1 30304 [1,0,0,1,0,0|1,0,0]=3 444 B6R1.2 O=C1CCCN1 19110 [1,0,0,1,0,0|1,0,0]=3 445 B6R1.2 O=C1CCNC1 21931 [1,0,0,1,0,0|2,0,0]=4 446 B6R1.2 O=C1CCOC1 15127 [1,0,0,1,0,0|2,0,0]=4 447 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|2,0,0]=4 448 B6R1.2 O=C1CNCN1 23395 [1,0,0,1,0,0|2,0,0]=4 449 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|1,0,0]=3 450 B6R1.2 O=C1NCCS1 14582 [1,0,0,1,0,0|1,1,0]=4 451 B6R1.2 O=S1CCCC1 12544 [1,0,0,1,0,0|2,0,0]=4 452 B6R1.2 O=S1OCCO1 1901 [1,0,0,1,0,0|2,0,0]=4 453 B6R1.2 OC1=NNCC1 44776 [1,0,0,1,0,0|2,0,0]=4 454 B6R1.2 OC1CCCC1 20387 [1,0,0,1,0,0|1,0,1]=4 455 B6R1.2 S=C1CCCN1 20272 [1,0,0,1,0,0|1,1,0]=4 456 B6R1.5 NC1CC(=O)C1 16442 [1,0,0,1,0,0|2,0,0]=4 457 B6R1.10 O=S1(=O)CCC1 25943 [1,0,0,1,0,0|1,0,1]=4 458 B6R1.11 CC(=O)C1CC1 16205 [1,0,0,1,0,0|1,0,0]=3 459 B6R1.11 N=C(N)C1CC1 9046 [1,0,0,1,0,0|2,0,0]=4 460 B6R1.11 NC(=O)C1CC1 21401 [1,0,0,1,0,0|1,0,0]=3 461 B6R1.11 NC(=S)C1CC1 29327 [1,0,0,1,0,0|1,1,0]=4 462 B6R1.11 O=C(Cl)C1CC1 10555 [1,0,0,1,0,0|1,0,0]=3 463 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|0,0,0]=2 464 B6R1.11 O=C([O-])C1CO1 26336 [1,0,0,1,0,0|1,0,1]=4 465 B6R1.11 OB(O)C1CC1 4014 [1,0,0,1,0,0|1,0,1]=4 466 B6R1.6 BrCC1CCC1 23272 [1,0,0,1,0,0|1,0,1]=4 467 B6R1.6 N#CC1CCC1 25445 [1,0,0,1,0,0|1,0,1]=4 468 B6R1.6 NCC1CCC1 21304 [1,0,0,1,0,0|1,0,1]=4 469 B6R1.6 NCC1COC1 23208 [1,0,0,1,0,0|1,0,1]=4 470 B6R1.6 O=CC1CCC1 23840 [1,0,0,1,0,0|0,0,0]=2 471 B6R1.6 OCC1CCC1 23465 [1,0,0,1,0,0|0,0,1]=3 472 B6R1.6 OCC1CNC1 19094 [1,0,0,1,0,0|1,0,1]=4 473 B6R1.6 OCC1COC1 29376 [1,0,0,1,0,0|1,0,1]=4 474 B6R1.7 NC1(CO)CC1 24736 [1,0,0,1,0,0|1,0,1]=4 475 B6R1.7 NC1(CO)CC1 25828 [1,0,0,1,0,0|1,0,1]=4 476 B8R1.1 O=C1CCC(CO)N1 21689 [0,0,0,1,0,1|2,0,0]=4 477 B8R1.1 O=C1CCC(CO)O1 21691 [0,0,0,1,0,1|2,0,0]=4 478 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,0,0,1,0,1|2,0,0]=4 479 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,0,0,1,0,1|2,0,0]=4 480 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,0,0,1,0,1|2,0,0]=4 481 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,0,0,1,0,1|2,0,0]=4 482 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,0,0,1,0,1|2,0,0]=4 483 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,0,0,1,0,1|2,0,0]=4 484 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,0,0,1,0,1|1,0,0]=3 485 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,0,0,1,0,1|1,0,0]=3 486 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,0,0,1,0,1|1,0,0]=3 487 B8R1.1 O=C1OCC(CO)O1 36276 [0,0,0,1,0,1|1,0,0]=3 488 B8R1.4 CN1CCNC(=O)C1 23318 [0,0,0,1,0,1|2,0,0]=4 489 B8R1.4 NC1CCNC(=O)C1 22226 [0,0,0,1,0,1|2,0,0]=4 490 B8R1.18 CC1=C(C)OC(=O)O1 2328 [0,0,0,1,0,1|0,0,2]=4 491 B8R1.5 CC1CCCCC1=O 15725 [0,1,0,1,0,0|1,0,0]=3 492 B8R1.5 CC1CCCCC1O 10840 [0,1,0,1,0,0|1,0,1]=4 493 B8R1.5 CC1CNCCC1=O 15830 [0,1,0,1,0,0|1,0,0]=3 494 B8R1.5 CN1CCNCC1=O 23102 [0,1,0,1,0,0|2,0,0]=4 495 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,1,0,1,0,0|2,0,0]=4 496 B8R1.5 O=C1CCCCC1Br 17636 [0,1,0,1,0,0|2,0,0]=4 497 B8R1.5 O=C1CCNCC1Br 14523 [0,1,0,1,0,0|2,0,0]=4 498 B8R1.5 O=C1CCOCC1F 26608 [0,1,0,1,0,0|2,0,0]=4 499 B8R1.7 CC(=O)C1CCCC1 16480 [0,1,0,1,0,0|1,0,0]=3 500 B8R1.7 NC(=O)[C@@H]1CCCN1 13020 [0,1,0,1,0,0|1,0,0]=3 501 B8R1.7 NC(=O)[C@@H]1CCCN1 5667 [0,1,0,1,0,0|1,0,0]=3 502 B8R1.7 NC(=O)[C@H]1CCCN1 10997 [0,1,0,1,0,0|1,0,0]=3 503 B8R1.7 O=C(Cl)C1CCCC1 13237 [0,1,0,1,0,0|1,0,0]=3 504 B8R1.7 O=C(Cl)C1CCOC1 30317 [0,1,0,1,0,0|1,0,0]=3 505 B8R1.7 O=C(O)C1CCCC1 14153 [0,1,0,1,0,0|0,0,0]=2 506 B8R1.7 O=C(O)C1CCCN1 20613 [0,1,0,1,0,0|0,0,0]=2 507 B8R1.7 O=C(O)C1CCCO1 7088 [0,1,0,1,0,0|0,0,0]=2 508 B8R1.7 O=C(O)C1CCNC1 10439 [0,1,0,1,0,0|0,0,0]=2 509 B8R1.7 O=C(O)C1CCNC1 16223 [0,1,0,1,0,0|0,0,0]=2 510 B8R1.7 O=C(O)C1CCOC1 22077 [0,1,0,1,0,0|0,0,0]=2 511 B8R1.7 O=C(O)[C@@H]1C=CCN1 13924 [0,1,0,1,0,0|0,0,2]=4 512 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [0,1,0,1,0,0|0,0,0]=2 513 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [0,1,0,1,0,0|0,0,0]=2 514 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [0,1,0,1,0,0|0,0,0]=2 515 B8R1.7 O=C(O)[C@@H]1COCN1 16415 [0,1,0,1,0,0|1,0,0]=3 516 B8R1.7 O=C(O)[C@@H]1CSCN1 8297 [0,1,0,1,0,0|1,0,0]=3 517 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [0,1,0,1,0,0|0,0,0]=2 518 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [0,1,0,1,0,0|0,0,0]=2 519 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [0,1,0,1,0,0|0,0,0]=2 520 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [0,1,0,1,0,0|0,0,0]=2 521 B8R1.7 OB(O)C1CCCC1 7792 [0,1,0,1,0,0|1,0,1]=4 522 B8R1.23 C=C1CC(C(=O)O)C1 36024 [0,1,0,1,0,0|0,0,1]=3 523 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,1,0,1,0,0|0,0,0]=2 524 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,1,0,1,0,0|0,0,0]=2 525 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,1,0,1,0,0|0,0,0]=2 526 B8R1.23 O=C1CC(C(=O)O)C1 14220 [0,1,0,1,0,0|0,0,1]=3 527 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,1,0,1,0,0|1,0,0]=3 528 B8R1.78 CC1(C(=O)O)COC1 14214 [0,1,0,1,0,0|0,0,0]=2 529 B8R1.78 NC1(C(=O)O)CCC1 13879 [0,1,0,1,0,0|0,0,0]=2 530 B8R1.78 NC1(C(=O)O)CCC1 19788 [0,1,0,1,0,0|0,0,0]=2 531 B8R1.78 O=C(O)C1(Br)CCC1 35338 [0,1,0,1,0,0|0,0,0]=2 532 B8R1.38 COC(=O)C1CCC1 23839 [0,1,0,1,0,0|0,0,0]=2 533 B8R1.38 COC(=O)C1CCN1 23978 [0,1,0,1,0,0|1,0,0]=3 534 B8R1.38 COC(=O)C1CNC1 18800 [0,1,0,1,0,0|1,0,0]=3 535 B8R1.38 COC(=O)C1CNC1 23516 [0,1,0,1,0,0|1,0,0]=3 536 B8R1.39 CC1(C(=O)NN)CC1 23600 [0,1,0,1,0,0|1,0,0]=3 537 B8R1.39 COC(=O)C1(Br)CC1 44770 [0,1,0,1,0,0|1,0,0]=3 538 B8R1.39 COC(=O)C1(C)CC1 23210 [0,1,0,1,0,0|0,0,0]=2 539 B8R1.50 CC1=C(O)C(=O)CO1 7034 [0,1,0,1,0,0|1,0,1]=4 540 B8R1.50 CC1C(=O)CCC1=O 2206 [0,1,0,1,0,0|1,0,1]=4 541 B8R1.50 CC1CCN(C)C1=O 24944 [0,1,0,1,0,0|1,0,0]=3 542 B8R1.50 CN1CCC(Br)C1=O 35509 [0,1,0,1,0,0|2,0,0]=4 543 B8R1.50 CN1CCN(C)C1=O 7604 [0,1,0,1,0,0|2,0,0]=4 544 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,1,0,1,0,0|1,0,0]=3 545 B8R1.63 CCC1(C(=O)O)CC1 23968 [0,1,0,1,0,0|0,0,0]=2 546 B8R1.63 NCC1(C(N)=O)CC1 34204 [0,1,0,1,0,0|1,0,0]=3 547 B8R1.70 CC1(S(N)(=O)=O)CC1 16676 [0,1,0,1,0,0|1,0,1]=4 548 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,1,0,1,0,0|1,0,0]=3