0 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 29924 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 29923 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [0,0,0,0,0,0|3,0,0]=3 3 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [0,0,0,0,0,0|3,0,0]=3 4 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,0,0,0,0,0|3,0,0]=3 6 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,0,0,0,0,0|2,0,1]=3 8 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,0,0,0,0,0|3,0,1]=4 9 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,0,0,0,0,0|3,0,1]=4 11 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,0,0,0,0,0|2,0,1]=3 12 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,0,0,0,0,0|3,0,1]=4 13 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,0,0,0,0,0|3,0,1]=4 14 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,0,0,0,0,0|3,0,1]=4 15 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,0,0,0,0,0|3,0,1]=4 16 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,0,0,0,0,0|2,0,1]=3 17 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,0,0,0,0,0|2,0,1]=3 18 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,0,0,0,0,0|2,0,1]=3 19 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,0,0,0,0,0|2,0,1]=3 20 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [0,0,0,0,0,0|2,0,0]=2 21 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [0,0,0,0,0,0|2,0,0]=2 22 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [0,0,0,0,0,0|2,0,0]=2 23 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [0,0,0,0,0,0|2,0,0]=2 24 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [0,0,0,0,0,0|2,0,0]=2 25 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [0,0,0,0,0,0|1,0,0]=1 26 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [0,0,0,0,0,0|1,0,1]=2 27 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] 15148 [0,0,0,0,0,0|1,0,2]=3 28 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [0,0,0,0,0,0|1,0,0]=1 29 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [0,0,0,0,0,0|1,0,1]=2 30 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [0,0,0,0,0,0|1,0,1]=2 31 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15139 [0,0,0,0,0,0|1,0,2]=3 32 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15142 [0,0,0,0,0,0|1,0,2]=3 33 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15144 [0,0,0,0,0,0|1,0,2]=3 34 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15146 [0,0,0,0,0,0|1,0,2]=3 35 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [0,0,0,0,0,0|1,0,0]=1 36 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [0,0,0,0,0,0|0,0,0]=0 37 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [0,0,0,0,0,0|0,1,0]=1 38 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [0,0,0,0,0,0|1,0,0]=1 39 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [0,0,0,0,0,0|0,0,0]=0 40 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [0,0,0,0,0,0|1,0,0]=1 41 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [0,0,0,0,0,0|1,0,0]=1 42 B8R0.23 [*]C(=O)[C@@H](N)CC(N)=O 24967 [0,0,0,0,0,0|3,0,0]=3 43 B7R0.2 C=CC(C)CC(=O)O 21406 [1,0,0,0,0,0|2,0,0]=3 44 B7R0.2 CCC(C)CC(=O)O 11272 [1,0,0,0,0,0|2,0,1]=4 45 B7R0.2 CCC(N)CC(=O)O 13448 [1,0,0,0,0,0|2,0,1]=4 46 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [1,0,0,0,0,0|2,0,1]=4 47 B7R0.2 CC[C@H](C)CC(=O)O 11273 [1,0,0,0,0,0|2,0,1]=4 48 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [1,0,0,0,0,0|1,0,1]=3 49 B7R0.2 NC[C@H](O)CC(=O)O 5722 [1,0,0,0,0,0|1,0,1]=3 50 B7R0.2 N[C@H](CO)CC(=O)O 30050 [1,0,0,0,0,0|1,0,1]=3 51 B7R0.2 N[C@H](CO)CC(=O)O 30146 [1,0,0,0,0,0|1,0,1]=3 52 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [1,0,0,0,0,0|2,0,1]=4 53 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [1,0,0,0,0,0|2,0,1]=4 54 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [1,0,0,0,0,0|2,0,1]=4 55 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [1,0,0,0,0,0|2,0,1]=4 56 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [1,0,0,0,0,0|2,0,0]=3 57 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [1,0,0,0,0,0|2,0,0]=3 58 B7R0.5 CCCC(C)C(=O)O 2465 [1,0,0,0,0,0|2,0,1]=4 59 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,0,0,0,0,0|2,0,1]=4 60 B7R0.5 CCC[C@H](N)C(=O)O 5727 [1,0,0,0,0,0|2,0,1]=4 61 B7R0.5 NC(CCO)C(=O)O 13833 [1,0,0,0,0,0|1,0,1]=3 62 B7R0.5 NC(CCS)C(=O)O 19432 [1,0,0,0,0,0|1,1,1]=4 63 B7R0.5 NCCC(N)C(=O)O 13824 [1,0,0,0,0,0|2,0,1]=4 64 B7R0.5 NCCC(N)C(=O)O 14752 [1,0,0,0,0,0|2,0,1]=4 65 B7R0.5 NCCC(O)C(=O)O 23215 [1,0,0,0,0,0|1,0,1]=3 66 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [1,0,0,0,0,0|2,0,1]=4 67 B7R0.5 NCC[C@H](N)C(=O)O 35110 [1,0,0,0,0,0|2,0,1]=4 68 B7R0.5 NCC[C@H](O)C(=O)O 5719 [1,0,0,0,0,0|1,0,1]=3 69 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [1,0,0,0,0,0|2,0,1]=4 70 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [1,0,0,0,0,0|1,0,1]=3 71 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [1,0,0,0,0,0|1,1,1]=4 72 B7R0.5 N[C@H](CCO)C(=O)O 13826 [1,0,0,0,0,0|1,0,1]=3 73 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [1,0,0,0,0,0|0,0,1]=2 74 B7R0.6 C=C(C)CCC(C)=O 25282 [1,0,0,0,0,0|3,0,0]=4 75 B7R0.6 CC(=O)CCC(=O)O 11206 [1,0,0,0,0,0|1,0,0]=2 76 B7R0.6 CC(=O)CNC(C)=O 16497 [1,0,0,0,0,0|3,0,0]=4 77 B7R0.6 CC(=O)NCC(=O)O 8849 [1,0,0,0,0,0|2,0,0]=3 78 B7R0.6 CC(=O)OCC(=O)Cl 20920 [1,0,0,0,0,0|3,0,0]=4 79 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,0,0,0,0,0|3,0,0]=4 80 B7R0.6 O=C(O)C#CC(=O)O 13735 [1,0,0,0,0,0|0,0,2]=3 81 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [1,0,0,0,0,0|1,0,1]=3 82 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [1,0,0,0,0,0|0,0,2]=3 83 B9R0.10 O=C(O)C[C@@H](O)C(F)(F)F 11620 [0,1,0,0,0,0|2,0,1]=4 84 B9R0.10 O=C(O)C[C@H](O)C(F)(F)F 11622 [0,1,0,0,0,0|2,0,1]=4 85 B9R0.11 O=C(O)CC(F)(F)C(=O)O 23428 [0,1,0,0,0,0|1,0,0]=2 86 B9R0.23 CC[C@@H](O)[C@@H](N)CC(=O)O 24539 [0,1,0,0,0,0|2,0,1]=4 87 B9R0.23 CC[C@@H](O)[C@H](N)CC(=O)O 24537 [0,1,0,0,0,0|2,0,1]=4 88 B9R0.23 CC[C@H](O)[C@@H](N)CC(=O)O 24538 [0,1,0,0,0,0|2,0,1]=4 89 B9R0.23 CC[C@H](O)[C@H](N)CC(=O)O 24536 [0,1,0,0,0,0|2,0,1]=4 90 B9R0.23 COC(=O)C(N)CC(=O)O 25026 [0,1,0,0,0,0|1,0,0]=2 91 B9R0.23 COC(=O)[C@@H](N)CC(=O)O 13176 [0,1,0,0,0,0|1,0,0]=2 92 B9R0.23 COC(=O)[C@@H](N)CC(N)=O 18984 [0,1,0,0,0,0|2,0,0]=3 93 B9R0.23 COC(=O)[C@H](N)CC(=O)O 25017 [0,1,0,0,0,0|1,0,0]=2 94 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O 12963 [0,1,0,0,0,0|2,1,0]=4 95 B9R0.42 CNC(=O)C[C@@H](N)C(=O)O 13169 [0,1,0,0,0,0|2,0,0]=3 96 B9R0.42 CNC(=O)C[C@H](N)C(=O)O 13168 [0,1,0,0,0,0|2,0,0]=3 97 B9R0.42 COC(=O)CC(=O)C(=O)O 33557 [0,1,0,0,0,0|0,0,2]=3 98 B9R0.42 COC(=O)C[C@H](C)C(=O)O 23241 [0,1,0,0,0,0|1,0,0]=2 99 B9R0.42 COC(=O)C[C@H](N)C(=O)O 14916 [0,1,0,0,0,0|1,0,0]=2 100 B9R0.79 CC(C(=O)O)C(N)C(=O)O 10166 [0,1,0,0,0,0|1,0,0]=2 101 B9R0.79 O=C(O)C(O)C(O)C(=O)O 17364 [0,1,0,0,0,0|0,0,0]=1 102 B9R0.79 O=C(O)C(O)C(O)C(=O)O 25560 [0,1,0,0,0,0|0,0,0]=1 103 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 17366 [0,1,0,0,0,0|0,0,0]=1 104 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 27095 [0,1,0,0,0,0|0,0,0]=1 105 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O 20078 [0,1,0,0,0,0|0,0,0]=1 106 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O 32011 [0,1,0,0,0,0|0,0,0]=1 107 B9R1.35 O=C(O)C1=CC(O)=NO1 24875 [0,0,0,1,0,0|1,0,2]=4 108 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 10982 [0,0,0,1,0,0|2,0,1]=4 109 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 12571 [0,0,0,1,0,0|2,0,1]=4 110 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 12607 [0,0,0,1,0,0|2,0,1]=4 111 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 19691 [0,0,0,1,0,0|2,0,1]=4 112 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 8292 [0,0,0,1,0,0|2,0,1]=4 113 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 13973 [0,0,0,1,0,0|2,0,1]=4 114 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 9966 [0,0,0,1,0,0|2,0,1]=4 115 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,0,0,1,0,0|2,0,0]=3 116 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [0,0,0,1,0,0|3,0,0]=4 117 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,0,0,1,0,0|3,0,0]=4 118 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [0,0,0,1,0,0|3,0,0]=4 119 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,0,0,1,0,0|3,0,0]=4 120 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [0,0,0,1,0,0|3,0,0]=4 121 B9R1.35 O=C1CN[C@H](C(=O)O)C1 14289 [0,0,0,1,0,0|2,0,0]=3 122 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,0,0,0,1,0|2,0,1]=4 123 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,0,0,0,1,0|2,0,1]=4 124 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,0,0,0,1,0|2,0,1]=4 125 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,0,0,0,1,0|2,0,1]=4 126 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,0,0,0,1,0|2,0,1]=4 127 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,0,0,0,1,0|2,0,1]=4 128 B7R0.16 NC(=O)C(N)C(N)=O 24631 [0,0,0,0,1,0|3,0,0]=4 129 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,0,0,0,1,0|0,0,0]=1 130 B9R0.7 CC(=O)SCC(C)C(=O)O 14067 [0,0,0,0,0,1|2,0,0]=3 131 B9R0.7 CC(CCC(=O)O)C(=O)O 25995 [0,0,0,0,0,1|1,0,0]=2 132 B9R0.7 N=C(N)NC[C@H](N)C(=O)O 13814 [0,0,0,0,0,1|3,0,0]=4 133 B9R0.7 NC(=O)CCC(N)C(=O)O 19883 [0,0,0,0,0,1|2,0,0]=3 134 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 7268 [0,0,0,0,0,1|2,0,0]=3 135 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 26222 [0,0,0,0,0,1|2,0,0]=3 136 B9R0.7 NC(CCC(=O)O)B(O)O 33630 [0,0,0,0,0,1|2,0,1]=4 137 B9R0.7 NC(CCC(=O)O)B(O)O 33631 [0,0,0,0,0,1|2,0,1]=4 138 B9R0.7 NC(CCC(=O)O)C(=O)O 12377 [0,0,0,0,0,1|1,0,0]=2 139 B9R0.7 NC(CCC(=O)O)C(=O)O 12378 [0,0,0,0,0,1|1,0,0]=2 140 B9R0.7 NC(CCC(=O)O)C(=O)O 12379 [0,0,0,0,0,1|1,0,0]=2 141 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 8516 [0,0,0,0,0,1|1,0,0]=2 142 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)[O-] 15162 [0,0,0,0,0,1|1,0,2]=4 143 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 10977 [0,0,0,0,0,1|1,0,0]=2 144 B9R0.53 CC(=O)NC(C)CC(=O)O 25642 [0,0,0,0,0,1|2,0,0]=3 145 B9R0.53 CN(CC(=O)O)CC(=O)O 4905 [0,0,0,0,0,1|2,0,0]=3 146 B9R0.53 O=C(O)CC(=O)CC(=O)O 15703 [0,0,0,0,0,1|0,0,2]=3 147 B6R0.1 OCC[C@@H](O)CO 29018 [2,0,0,0,0,0|0,0,2]=4 148 B6R0.2 CC(O)CC(=O)O 13860 [2,0,0,0,0,0|0,0,1]=3 149 B6R0.2 C[C@@H](N)CC(=O)O 30087 [2,0,0,0,0,0|1,0,1]=4 150 B6R0.2 C[C@H](N)CC(=O)O 13856 [2,0,0,0,0,0|1,0,1]=4 151 B6R0.2 O=C(O)CC(=O)O 35063 [2,0,0,0,0,0|0,0,1]=3 152 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [2,0,0,0,0,0|1,0,1]=4 153 B6R0.4 C#CCCC(=O)O 32190 [2,0,0,0,0,0|1,0,1]=4 154 B6R0.4 C=CCCC(=O)O 20009 [2,0,0,0,0,0|1,0,0]=3 155 B6R0.4 O=C(O)CCCBr 3754 [2,0,0,0,0,0|1,0,1]=4 156 B6R0.4 O=C(O)CCCS 36247 [2,0,0,0,0,0|0,1,1]=4 157 B6R0.3 C=CC(N)C(=O)O 21785 [2,0,0,0,0,0|1,0,1]=4 158 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [2,0,0,0,0,0|1,0,1]=4 159 B6R0.3 C=C[C@H](N)C(=O)O 21786 [2,0,0,0,0,0|1,0,1]=4 160 B6R0.3 C=C[C@H](N)C(=O)O 29432 [2,0,0,0,0,0|1,0,1]=4 161 B6R0.3 CC(CN)C(=O)O 21922 [2,0,0,0,0,0|2,0,0]=4 162 B6R0.3 CC(CN)C(=O)O 30383 [2,0,0,0,0,0|2,0,0]=4 163 B6R0.3 CCC(Br)C(=O)O 14564 [2,0,0,0,0,0|1,0,1]=4 164 B6R0.3 CCC(N)C(=O)O 27168 [2,0,0,0,0,0|1,0,1]=4 165 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [2,0,0,0,0,0|1,0,1]=4 166 B6R0.3 CC[C@@H](C)C(=O)O 32186 [2,0,0,0,0,0|1,0,1]=4 167 B6R0.3 CC[C@@H](N)C(=O)O 13431 [2,0,0,0,0,0|1,0,1]=4 168 B6R0.3 CC[C@@H](N)C(=O)O 15607 [2,0,0,0,0,0|1,0,1]=4 169 B6R0.3 CC[C@H](Br)C(=O)O 8279 [2,0,0,0,0,0|1,0,1]=4 170 B6R0.3 CC[C@H](C)C(=O)O 36048 [2,0,0,0,0,0|1,0,1]=4 171 B6R0.3 CC[C@H](C)C(=O)O 36048 [2,0,0,0,0,0|1,0,1]=4 172 B6R0.3 CC[C@H](N)C(=O)O 16473 [2,0,0,0,0,0|1,0,1]=4 173 B6R0.3 CC[C@H](N)C(=O)O 16477 [2,0,0,0,0,0|1,0,1]=4 174 B6R0.3 CC[C@H](O)C(=O)O 8265 [2,0,0,0,0,0|0,0,1]=3 175 B6R0.3 C[C@H](CO)C(=O)O 14230 [2,0,0,0,0,0|1,0,0]=3 176 B6R0.3 NC(=O)[C@@H](N)CO 26034 [2,0,0,0,0,0|2,0,0]=4 177 B6R0.3 NC(CO)C(=O)O 11003 [2,0,0,0,0,0|1,0,0]=3 178 B6R0.3 NC(CS)C(=O)O 12372 [2,0,0,0,0,0|1,1,0]=4 179 B6R0.3 NCC(N)C(=O)O 13822 [2,0,0,0,0,0|2,0,0]=4 180 B6R0.3 NCC(O)C(=O)O 23947 [2,0,0,0,0,0|1,0,0]=3 181 B6R0.3 NC[C@@H](N)C(=O)O 13823 [2,0,0,0,0,0|2,0,0]=4 182 B6R0.3 NC[C@H](N)C(=O)O 13356 [2,0,0,0,0,0|2,0,0]=4 183 B6R0.3 NC[C@H](N)C(=O)O 13818 [2,0,0,0,0,0|2,0,0]=4 184 B6R0.3 NC[C@H](O)C(=O)O 26012 [2,0,0,0,0,0|1,0,0]=3 185 B6R0.3 N[C@@H](CO)C(=O)O 10994 [2,0,0,0,0,0|1,0,0]=3 186 B6R0.3 N[C@@H](CS)C(=O)O 19006 [2,0,0,0,0,0|1,1,0]=4 187 B6R0.3 N[C@@H](CS)C(=O)O 19010 [2,0,0,0,0,0|1,1,0]=4 188 B6R0.3 N[C@@H](CS)C(=O)O 23844 [2,0,0,0,0,0|1,1,0]=4 189 B6R0.3 N[C@H](CO)C(=O)O 10704 [2,0,0,0,0,0|1,0,0]=3 190 B6R0.3 N[C@H](CS)C(=O)O 12314 [2,0,0,0,0,0|1,1,0]=4 191 B6R0.3 N[C@H](CS)C(=O)O 16838 [2,0,0,0,0,0|1,1,0]=4 192 B6R0.3 N[C@H](CS)C(=O)O 23177 [2,0,0,0,0,0|1,1,0]=4 193 B6R0.3 N[C@H](CS)C(=O)O 29024 [2,0,0,0,0,0|1,1,0]=4 194 B8R0.2 C[C@@H](O)[C@@H](O)[C@@H](O)C=O 10776 [1,1,0,0,0,0|1,0,1]=4 195 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [1,1,0,0,0,0|0,0,1]=3 196 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO 21064 [1,1,0,0,0,0|0,0,2]=4 197 B8R0.5 C=CC[C@@H](N)CC(=O)O 30072 [1,1,0,0,0,0|2,0,0]=4 198 B8R0.5 C=CC[C@H](N)CC(=O)O 30120 [1,1,0,0,0,0|2,0,0]=4 199 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [1,1,0,0,0,0|1,0,1]=4 200 B8R0.19 COC(=O)CC(O)CCl 21114 [1,1,0,0,0,0|1,0,1]=4 201 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [1,1,0,0,0,0|1,0,1]=4 202 B8R0.3 C=CC[C@@H](N)C(=O)OC 30168 [1,1,0,0,0,0|2,0,0]=4 203 B8R0.3 O=CC[C@@H](O)[C@@H](O)CO 23084 [1,1,0,0,0,0|0,0,2]=4 204 B8R0.3 O=CC[C@H](O)[C@H](O)CO 14148 [1,1,0,0,0,0|0,0,2]=4 205 B8R0.12 C=CCC(C)(C)C(=O)O 12797 [1,1,0,0,0,0|2,0,0]=4 206 B8R0.12 C=CC[C@@](C)(N)C(=O)O 30177 [1,1,0,0,0,0|2,0,0]=4 207 B8R0.12 C=CC[C@](C)(N)C(=O)O 30178 [1,1,0,0,0,0|2,0,0]=4 208 B8R0.9 COC(=O)CCC(=O)Cl 13239 [1,1,0,0,0,0|1,0,0]=3 209 B8R0.9 NCC(=O)CCC(=O)O 29927 [1,1,0,0,0,0|1,0,0]=3 210 B8R0.9 NCC(=O)NCC(=O)O 14973 [1,1,0,0,0,0|2,0,0]=4 211 B8R0.29 CS(=O)(=O)CCC(=O)O 23949 [1,1,0,0,0,0|1,0,1]=4 212 B8R0.29 NS(=O)(=O)CCC(=O)O 27469 [1,1,0,0,0,0|1,0,1]=4 213 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O 13174 [0,1,0,0,0,1|1,0,0]=3 214 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O 6337 [0,1,0,0,0,1|2,0,0]=4 215 B10R0.57 COC(=O)[C@H](N)CCC(N)=O 6336 [0,1,0,0,0,1|2,0,0]=4 216 B10R0.82 COC(=O)CC[C@H](N)C(=O)O 14918 [0,1,0,0,0,1|1,0,0]=3 217 B10R0.92 N[C@@H](CCS(=O)(=O)O)C(=O)O 12443 [0,1,0,0,0,1|2,0,0]=4 218 B10R0.44 COC(=O)CC(C)CC(=O)[O-] 29219 [0,1,0,0,0,1|1,0,1]=4 219 B10R0.47 COC(=O)CC(C)(C)C(=O)O 33985 [0,2,0,0,0,0|1,0,0]=3 220 B10R0.141 COC(=O)C(C)(C)CC(=O)O 27854 [0,2,0,0,0,0|1,0,0]=3 221 B10R0.46 COC(=O)CC(N)C(=O)OC 25027 [0,2,0,0,0,0|1,0,0]=3 222 B10R0.46 COC(=O)C[C@@H](N)C(=O)OC 25021 [0,2,0,0,0,0|1,0,0]=3 223 B10R0.46 COC(=O)C[C@@H](O)C(=O)OC 6781 [0,2,0,0,0,0|0,0,0]=2 224 B10R0.46 COC(=O)C[C@H](N)C(=O)OC 10903 [0,2,0,0,0,0|1,0,0]=3 225 B10R0.46 COC(=O)C[C@H](O)C(=O)OC 6778 [0,2,0,0,0,0|0,0,0]=2 226 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [1,0,0,1,0,0|1,0,0]=3 227 B8R1.18 O=C1CC(Br)C(=O)N1 2378 [1,0,0,1,0,0|2,0,0]=4 228 B8R1.18 O=C1CC(O)C(=O)N1 24503 [1,0,0,1,0,0|1,0,0]=3 229 B8R1.18 O=C1C[C@H](O)C(=O)N1 24502 [1,0,0,1,0,0|1,0,0]=3 230 B8R1.7 O=C(O)C1CCCO1 7088 [1,0,0,1,0,0|1,0,1]=4 231 B8R1.7 O=C(O)C1CCOC1 22077 [1,0,0,1,0,0|1,0,1]=4 232 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [1,0,0,1,0,0|1,0,1]=4 233 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [1,0,0,1,0,0|1,0,1]=4 234 B8R1.23 C=C1CC(C(=O)O)C1 36024 [1,0,0,1,0,0|2,0,0]=4 235 B8R1.23 O=C1CC(C(=O)O)C1 14220 [1,0,0,1,0,0|1,0,0]=3 236 B8R1.3 O=C1CCC(=O)CC1 13686 [1,0,0,1,0,0|2,0,0]=4 237 B8R1.3 O=C1CCC(=O)NC1 20071 [1,0,0,1,0,0|2,0,0]=4 238 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,0,0,1,1,0|1,0,1]=4 239 B10R1.13 O=C1CCC(C(=O)O)CC1 12606 [0,0,0,1,0,1|2,0,0]=4 240 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 31801 [0,0,0,1,0,1|2,0,0]=4 241 B10R1.349 O=C(O)[C@H]1C[C@@H](C(=O)O)C1 21107 [0,0,0,1,0,1|1,0,0]=3 242 B10R1.14 COC(=O)C1CCC(=O)C1 15798 [0,1,0,1,0,0|2,0,0]=4 243 B10R1.14 COC(=O)C1CNC(=O)C1 35685 [0,1,0,1,0,0|2,0,0]=4 244 B10R1.361 O=C(O)C1CCC1C(=O)O 35420 [0,1,0,1,0,0|1,0,0]=3 245 B10R1.361 O=C(O)[C@@H]1CC[C@H]1C(=O)O 26206 [0,1,0,1,0,0|1,0,0]=3 246 B10R1.119 O=C1OC[C@@H](O)[C@@H](O)[C@H]1O 20487 [0,1,0,1,0,0|1,0,1]=4 247 B8R0.28 O=C(O)CCCC(=O)O 18989 [1,0,0,0,0,1|0,0,0]=2 248 B8R0.28 O=C(O)CNCC(=O)O 35020 [1,0,0,0,0,1|0,0,0]=2 249 B8R0.28 O=C(O)COCC(O)=S 10792 [1,0,0,0,0,1|0,1,0]=3 250 B8R0.28 O=C(O)\C=C\CC(=O)O 35121 [1,0,0,0,0,1|0,0,1]=3 251 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O 30115 [0,0,0,0,0,2|2,0,0]=4 252 B10R0.96 NC(CCC(=O)O)CC(=O)O 13446 [0,0,0,0,0,2|1,0,0]=3 253 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 30090 [0,0,0,0,0,2|1,0,0]=3 254 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O 19033 [0,0,0,0,0,2|1,0,0]=3