0 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 29924 [0,0,0,0,0,0|1,0,2]=3 1 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 29923 [0,0,0,0,0,0|1,0,2]=3 2 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.23 CC(C)CC(N)B(O)O 33618 [0,0,0,0,0,0|1,0,1]=2 6 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,0,0,0,0,0|0,0,0]=0 7 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,0,0,0,0,0|1,0,0]=1 8 B8R0.23 CC(C)C[C@@H](N)B(O)O 33656 [0,0,0,0,0,0|1,0,1]=2 9 B8R0.23 CC(C)C[C@@H](N)B(O)O 33657 [0,0,0,0,0,0|1,0,1]=2 10 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,0,0,0,0,0|0,0,0]=0 11 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,0,0,0,0,0|1,0,0]=1 12 B8R0.23 CC(C)C[C@H](N)B(O)O 33650 [0,0,0,0,0,0|1,0,1]=2 13 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,0,0,0,0,0|0,0,0]=0 14 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,0,0,0,0,0|1,0,0]=1 15 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,0,0,0,0,0|1,0,0]=1 16 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [0,0,0,0,0,0|2,0,1]=3 17 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [0,0,0,0,0,0|2,0,1]=3 18 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [0,0,0,0,0,0|2,0,1]=3 19 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [0,0,0,0,0,0|2,0,1]=3 20 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [0,0,0,0,0,0|2,0,1]=3 21 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [0,0,0,0,0,0|2,0,1]=3 22 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [0,0,0,0,0,0|2,0,1]=3 23 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] 15148 [0,0,0,0,0,0|2,0,2]=4 24 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [0,0,0,0,0,0|2,0,1]=3 25 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [0,0,0,0,0,0|2,0,2]=4 26 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [0,0,0,0,0,0|2,0,1]=3 27 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15139 [0,0,0,0,0,0|2,0,2]=4 28 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15142 [0,0,0,0,0,0|2,0,2]=4 29 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15144 [0,0,0,0,0,0|2,0,2]=4 30 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15146 [0,0,0,0,0,0|2,0,2]=4 31 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [0,0,0,0,0,0|2,0,1]=3 32 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [0,0,0,0,0,0|3,0,1]=4 33 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [0,0,0,0,0,0|3,0,1]=4 34 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [0,0,0,0,0,0|3,0,1]=4 35 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [0,0,0,0,0,0|3,0,1]=4 36 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [0,0,0,0,0,0|3,0,1]=4 37 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [0,0,0,0,0,0|3,0,1]=4 38 B8R0.23 [*]C(=O)[C@@H](N)CC(N)=O 24967 [0,0,0,0,0,0|3,0,1]=4 39 B7R0.2 CC(C)C[C@@H](N)CO 12435 [1,0,0,0,0,0|0,0,1]=2 40 B7R0.2 CC(C)C[C@H](N)CO 25957 [1,0,0,0,0,0|0,0,1]=2 41 B7R0.2 CN(C)CC(O)CO 32210 [1,0,0,0,0,0|2,0,1]=4 42 B7R0.2 CN(C)C[C@@H](O)CO 25206 [1,0,0,0,0,0|2,0,1]=4 43 B7R0.2 CN(C)C[C@H](O)CO 25208 [1,0,0,0,0,0|2,0,1]=4 44 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [1,0,0,0,0,0|0,0,2]=3 45 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [1,0,0,0,0,0|0,0,2]=3 46 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [1,0,0,0,0,0|0,0,2]=3 47 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [1,0,0,0,0,0|0,0,2]=3 48 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [1,0,0,0,0,0|0,0,2]=3 49 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [1,0,0,0,0,0|0,0,2]=3 50 B7R0.5 CCCC(C)C(=O)Cl 21794 [1,0,0,0,0,0|2,0,0]=3 51 B7R0.5 CCCC(C)C(=O)O 2465 [1,0,0,0,0,0|1,0,0]=2 52 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,0,0,0,0,0|1,0,0]=2 53 B7R0.5 CCC[C@H](N)C(=O)O 5727 [1,0,0,0,0,0|0,0,0]=1 54 B7R0.5 NC(CCO)C(=O)O 13833 [1,0,0,0,0,0|1,0,0]=2 55 B7R0.5 NC(CCS)C(=O)O 19432 [1,0,0,0,0,0|1,0,0]=2 56 B7R0.5 NCCC(N)C(=O)O 13824 [1,0,0,0,0,0|1,0,0]=2 57 B7R0.5 NCCC(N)C(=O)O 14752 [1,0,0,0,0,0|1,0,0]=2 58 B7R0.5 NCCC(O)C(=O)O 23215 [1,0,0,0,0,0|2,0,0]=3 59 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [1,0,0,0,0,0|1,0,0]=2 60 B7R0.5 NCC[C@H](N)C(=O)O 35110 [1,0,0,0,0,0|1,0,0]=2 61 B7R0.5 NCC[C@H](O)C(=O)O 5719 [1,0,0,0,0,0|2,0,0]=3 62 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [1,0,0,0,0,0|1,0,0]=2 63 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [1,0,0,0,0,0|1,0,0]=2 64 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [1,0,0,0,0,0|1,0,0]=2 65 B7R0.5 N[C@H](CCO)C(=O)O 13826 [1,0,0,0,0,0|1,0,0]=2 66 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [1,0,0,0,0,0|3,0,0]=4 67 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [1,0,0,0,0,0|2,0,0]=3 68 B7R0.6 C=C(C)CCC(C)=O 25282 [1,0,0,0,0,0|1,0,2]=4 69 B7R0.6 CC(=O)CCC(=O)O 11206 [1,0,0,0,0,0|1,0,1]=3 70 B7R0.6 CC(=O)NCC(=O)O 8849 [1,0,0,0,0,0|2,0,1]=4 71 B7R0.6 CC(C)CCB(O)O 29488 [1,0,0,0,0,0|1,0,1]=3 72 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,0,0,0,0,0|1,0,0]=2 73 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [1,0,0,0,0,0|2,0,1]=4 74 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [1,0,0,0,0,0|2,0,1]=4 75 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,0,0,0,0,0|1,0,0]=2 76 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [1,0,0,0,0,0|3,0,0]=4 77 B9R0.23 CCC(=O)C(C)CN(C)C 44881 [0,1,0,0,0,0|3,0,0]=4 78 B9R0.23 COC(=O)C(N)CC(=O)O 25026 [0,1,0,0,0,0|2,0,1]=4 79 B9R0.23 COC(=O)[C@@H](N)CC(=O)O 13176 [0,1,0,0,0,0|2,0,1]=4 80 B9R0.23 COC(=O)[C@@H](N)CC(C)C 10892 [0,1,0,0,0,0|0,0,0]=1 81 B9R0.23 COC(=O)[C@@H](N)CC(N)=O 18984 [0,1,0,0,0,0|2,0,1]=4 82 B9R0.23 COC(=O)[C@H](N)CC(=O)O 25017 [0,1,0,0,0,0|2,0,1]=4 83 B9R0.23 COC(=O)[C@H](N)CC(C)C 10893 [0,1,0,0,0,0|0,0,0]=1 84 B9R0.42 CNC(=O)C[C@@H](N)C(=O)O 13169 [0,1,0,0,0,0|1,0,1]=3 85 B9R0.42 CNC(=O)C[C@H](N)C(=O)O 13168 [0,1,0,0,0,0|1,0,1]=3 86 B9R0.42 COC(=O)C[C@H](C)C(=O)O 23241 [0,1,0,0,0,0|2,0,1]=4 87 B9R0.42 COC(=O)C[C@H](N)C(=O)O 14916 [0,1,0,0,0,0|1,0,1]=3 88 B9R0.57 CC(C)(C)CC(N)C(=O)O 30143 [0,1,0,0,0,0|0,0,0]=1 89 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O 30263 [0,1,0,0,0,0|0,0,0]=1 90 B9R0.79 CC(C(=O)O)C(N)C(=O)O 10166 [0,1,0,0,0,0|2,0,1]=4 91 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 18728 [0,0,0,1,0,0|2,0,1]=4 92 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 29936 [0,0,0,1,0,0|2,0,1]=4 93 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 18730 [0,0,0,1,0,0|2,0,0]=3 94 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 18731 [0,0,0,1,0,0|2,0,0]=3 95 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 18392 [0,0,0,1,0,0|1,0,0]=2 96 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 21927 [0,0,0,1,0,0|1,0,0]=2 97 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 10982 [0,0,0,1,0,0|1,0,0]=2 98 B9R1.35 O=C(O)[C@@H]1C[C@@H](S)CN1 26320 [0,0,0,1,0,0|1,0,0]=2 99 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 18395 [0,0,0,1,0,0|1,0,0]=2 100 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 12571 [0,0,0,1,0,0|1,0,0]=2 101 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 26283 [0,0,0,1,0,0|1,0,0]=2 102 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 12607 [0,0,0,1,0,0|1,0,0]=2 103 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 19691 [0,0,0,1,0,0|1,0,0]=2 104 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 8292 [0,0,0,1,0,0|1,0,0]=2 105 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 13973 [0,0,0,1,0,0|1,0,0]=2 106 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 9966 [0,0,0,1,0,0|1,0,0]=2 107 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,0,0,1,0,0|2,0,1]=4 108 B9R1.35 O=C1CN[C@H](C(=O)O)C1 14289 [0,0,0,1,0,0|1,0,1]=3 109 B9R1.69 CC1CN(C)CCC1=O 14069 [0,0,0,1,0,0|3,0,0]=4 110 B9R1.112 N[C@@H](CC1CC1)C(=O)O 17439 [0,0,0,1,0,0|0,0,0]=1 111 B9R1.112 N[C@H](CC1CC1)C(=O)O 29893 [0,0,0,1,0,0|0,0,0]=1 112 B7R0.16 CC(C)C(N)B(O)O 33617 [0,0,0,0,1,0|1,0,1]=3 113 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,0,0,0,1,0|0,0,0]=1 114 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,0,0,0,1,0|1,0,0]=2 115 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,0,0,0,1,0|1,0,0]=2 116 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,0,0,0,1,0|0,0,0]=1 117 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,0,0,0,1,0|1,0,0]=2 118 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,0,0,0,1,0|1,0,0]=2 119 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,0,0,0,1,0|1,0,0]=2 120 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,0,0,0,1,0|1,0,0]=2 121 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,0,0,0,1,0|2,0,1]=4 122 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,0,0,0,1,0|1,0,0]=2 123 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,0,0,0,1,0|1,0,0]=2 124 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,0,0,0,1,0|1,0,0]=2 125 B9R0.7 CC(=O)SCC(C)C(=O)O 14067 [0,0,0,0,0,1|2,0,1]=4 126 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 29929 [0,0,0,0,0,1|0,0,0]=1 127 B9R0.7 CC(C)CC[C@H](N)C(=O)O 29928 [0,0,0,0,0,1|0,0,0]=1 128 B9R0.7 N=C(N)NC[C@H](N)C(=O)O 13814 [0,0,0,0,0,1|2,0,1]=4 129 B9R0.7 NC(=O)CCC(N)C(=O)O 19883 [0,0,0,0,0,1|2,0,1]=4 130 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 7268 [0,0,0,0,0,1|2,0,1]=4 131 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 26222 [0,0,0,0,0,1|2,0,1]=4 132 B9R0.7 NC(CCC(=O)O)C(=O)O 12377 [0,0,0,0,0,1|2,0,1]=4 133 B9R0.7 NC(CCC(=O)O)C(=O)O 12378 [0,0,0,0,0,1|2,0,1]=4 134 B9R0.7 NC(CCC(=O)O)C(=O)O 12379 [0,0,0,0,0,1|2,0,1]=4 135 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 8516 [0,0,0,0,0,1|2,0,1]=4 136 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 10977 [0,0,0,0,0,1|2,0,1]=4 137 B9R0.53 CC(C)C[C@H](N)CC(=O)O 25245 [0,0,0,0,0,1|0,0,0]=1 138 B9R0.53 CC(C)C[C@H](N)CC(=O)O 30107 [0,0,0,0,0,1|0,0,0]=1 139 B6R0.2 CC(C)CB(O)O 7976 [2,0,0,0,0,0|2,0,0]=4 140 B6R0.2 CC(N)CN(C)C 21318 [2,0,0,0,0,0|1,0,1]=4 141 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [2,0,0,0,0,0|2,0,0]=4 142 B6R0.2 C[C@H](N)CN(C)C 31826 [2,0,0,0,0,0|1,0,1]=4 143 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [2,0,0,0,0,0|2,0,0]=4 144 B6R0.4 C#CCCC(=O)O 32190 [2,0,0,0,0,0|0,0,2]=4 145 B6R0.4 C=CCCC(=O)O 20009 [2,0,0,0,0,0|0,0,2]=4 146 B6R0.4 CC(=O)CCCCl 17207 [2,0,0,0,0,0|2,0,0]=4 147 B6R0.4 CCCCB(O)O 1765 [2,0,0,0,0,0|1,0,1]=4 148 B6R0.4 CCCCC(=O)Cl 21358 [2,0,0,0,0,0|1,0,0]=3 149 B6R0.4 CCCCC(=O)[O-] 27064 [2,0,0,0,0,0|0,0,1]=3 150 B6R0.4 CCCC[C@@H](C)O 6730 [2,0,0,0,0,0|1,0,1]=4 151 B6R0.4 CCCC[C@H](C)O 6732 [2,0,0,0,0,0|1,0,1]=4 152 B6R0.4 CCNCC(=O)O 23122 [2,0,0,0,0,0|1,0,0]=3 153 B6R0.4 CNCCC(C)C 16229 [2,0,0,0,0,0|2,0,0]=4 154 B6R0.4 O=C(Cl)CCCCl 32347 [2,0,0,0,0,0|2,0,0]=4 155 B6R0.4 O=C(O)CCCBr 3754 [2,0,0,0,0,0|1,0,0]=3 156 B6R0.4 O=C(O)CCCS 36247 [2,0,0,0,0,0|1,0,0]=3 157 B6R0.3 C=CC(N)C(=O)O 21785 [2,0,0,0,0,0|0,0,2]=4 158 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [2,0,0,0,0,0|0,0,2]=4 159 B6R0.3 C=C[C@H](N)C(=O)O 21786 [2,0,0,0,0,0|0,0,2]=4 160 B6R0.3 C=C[C@H](N)C(=O)O 29432 [2,0,0,0,0,0|0,0,2]=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(=O)C(=O)O 24837 [2,0,0,0,0,0|1,0,1]=4 164 B6R0.3 CCC(Br)C(=O)O 14564 [2,0,0,0,0,0|1,0,0]=3 165 B6R0.3 CCC(N)C(=O)O 27168 [2,0,0,0,0,0|0,0,0]=2 166 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [2,0,0,0,0,0|1,0,0]=3 167 B6R0.3 CC[C@@H](C)C(=O)O 32186 [2,0,0,0,0,0|1,0,0]=3 168 B6R0.3 CC[C@@H](N)C(=O)O 13431 [2,0,0,0,0,0|0,0,0]=2 169 B6R0.3 CC[C@@H](N)C(=O)O 15607 [2,0,0,0,0,0|0,0,0]=2 170 B6R0.3 CC[C@H](Br)C(=O)O 8279 [2,0,0,0,0,0|1,0,0]=3 171 B6R0.3 CC[C@H](C)C(=O)O 36048 [2,0,0,0,0,0|1,0,0]=3 172 B6R0.3 CC[C@H](C)C(=O)O 36048 [2,0,0,0,0,0|1,0,0]=3 173 B6R0.3 CC[C@H](N)B(O)O 33648 [2,0,0,0,0,0|1,0,1]=4 174 B6R0.3 CC[C@H](N)B(O)O 33649 [2,0,0,0,0,0|1,0,1]=4 175 B6R0.3 CC[C@H](N)C(=O)O 16473 [2,0,0,0,0,0|0,0,0]=2 176 B6R0.3 CC[C@H](N)C(=O)O 16477 [2,0,0,0,0,0|0,0,0]=2 177 B6R0.3 CC[C@H](N)C(N)=O 28166 [2,0,0,0,0,0|1,0,0]=3 178 B6R0.3 CC[C@H](N)C(N)=O 5725 [2,0,0,0,0,0|1,0,0]=3 179 B6R0.3 CC[C@H](O)C(=O)O 8265 [2,0,0,0,0,0|1,0,0]=3 180 B6R0.3 CN[C@@H](C)C(=O)O 24906 [2,0,0,0,0,0|2,0,0]=4 181 B6R0.3 C[C@H](CO)C(=O)O 14230 [2,0,0,0,0,0|2,0,0]=4 182 B6R0.3 NC(=O)[C@@H](N)CO 26034 [2,0,0,0,0,0|2,0,0]=4 183 B6R0.3 NC(CO)C(=O)O 11003 [2,0,0,0,0,0|1,0,0]=3 184 B6R0.3 NC(CS)C(=O)O 12372 [2,0,0,0,0,0|1,0,0]=3 185 B6R0.3 NCC(N)C(=O)O 13822 [2,0,0,0,0,0|1,0,0]=3 186 B6R0.3 NCC(O)C(=O)O 23947 [2,0,0,0,0,0|2,0,0]=4 187 B6R0.3 NC[C@@H](N)C(=O)O 13823 [2,0,0,0,0,0|1,0,0]=3 188 B6R0.3 NC[C@H](N)C(=O)O 13356 [2,0,0,0,0,0|1,0,0]=3 189 B6R0.3 NC[C@H](N)C(=O)O 13818 [2,0,0,0,0,0|1,0,0]=3 190 B6R0.3 NC[C@H](O)C(=O)O 26012 [2,0,0,0,0,0|2,0,0]=4 191 B6R0.3 N[C@@H](CO)C(=O)O 10994 [2,0,0,0,0,0|1,0,0]=3 192 B6R0.3 N[C@@H](CS)C(=O)O 19006 [2,0,0,0,0,0|1,0,0]=3 193 B6R0.3 N[C@@H](CS)C(=O)O 19010 [2,0,0,0,0,0|1,0,0]=3 194 B6R0.3 N[C@@H](CS)C(=O)O 23844 [2,0,0,0,0,0|1,0,0]=3 195 B6R0.3 N[C@H](CO)C(=O)O 10704 [2,0,0,0,0,0|1,0,0]=3 196 B6R0.3 N[C@H](CS)C(=O)O 12314 [2,0,0,0,0,0|1,0,0]=3 197 B6R0.3 N[C@H](CS)C(=O)O 16838 [2,0,0,0,0,0|1,0,0]=3 198 B6R0.3 N[C@H](CS)C(=O)O 23177 [2,0,0,0,0,0|1,0,0]=3 199 B6R0.3 N[C@H](CS)C(=O)O 29024 [2,0,0,0,0,0|1,0,0]=3 200 B8R0.2 C[C@@H](O)[C@@H](O)[C@@H](O)C=O 10776 [1,1,0,0,0,0|2,0,0]=4 201 B8R0.3 C=CC[C@@H](N)C(=O)OC 30168 [1,1,0,0,0,0|0,0,2]=4 202 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [1,1,0,0,0,0|0,0,0]=2 203 B8R0.8 CCCCC(N)B(O)O 33619 [1,1,0,0,0,0|1,0,1]=4 204 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [1,1,0,0,0,0|0,0,0]=2 205 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [1,1,0,0,0,0|0,0,0]=2 206 B8R0.8 CSCCC(N)C(=O)O 20205 [1,1,0,0,0,0|0,0,0]=2 207 B8R0.8 CSCC[C@H](N)C(=O)O 14349 [1,1,0,0,0,0|0,0,0]=2 208 B8R0.8 CSCC[C@H](N)C(=O)O 18503 [1,1,0,0,0,0|0,0,0]=2 209 B8R0.8 C[Se]CC[C@H](N)C(=O)O 13834 [1,1,0,0,0,0|0,0,0]=2 210 B8R0.8 NCCCC(N)C(=O)O 36401 [1,1,0,0,0,0|0,0,0]=2 211 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [1,1,0,0,0,0|0,0,0]=2 212 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [1,1,0,0,0,0|0,0,0]=2 213 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [1,1,0,0,0,0|0,0,0]=2 214 B8R0.12 C=CC[C@@](C)(N)C(=O)O 30177 [1,1,0,0,0,0|0,0,2]=4 215 B8R0.12 C=CC[C@](C)(N)C(=O)O 30178 [1,1,0,0,0,0|0,0,2]=4 216 B8R0.12 CC(C)(CCN)C(=O)O 33781 [1,1,0,0,0,0|2,0,0]=4 217 B8R0.9 C[C@@H](CO)CC[N+](=O)[O-] 14438 [1,1,0,0,0,0|1,0,1]=4 218 B8R0.9 NCC(=O)CCC(=O)O 29927 [1,1,0,0,0,0|1,0,1]=4 219 B8R0.29 CC(C)(C)NCC(=O)O 32009 [1,1,0,0,0,0|1,0,0]=3 220 B8R0.29 CC(C)(C)NCC(=O)O 32035 [1,1,0,0,0,0|1,0,0]=3 221 B8R0.29 CS(=O)(=O)CCC(=O)O 23949 [1,1,0,0,0,0|2,0,0]=4 222 B8R0.29 O=C(O)CCC(F)(F)F 26976 [1,1,0,0,0,0|2,0,0]=4 223 B8R0.27 CC(C)(C)C(=O)C(=O)O 14270 [0,1,0,0,1,0|1,0,1]=4 224 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 15620 [0,1,0,0,1,0|0,0,0]=2 225 B8R0.27 CC(C)(C)[C@H](Br)C(=O)O 26243 [0,1,0,0,1,0|1,0,0]=3 226 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 16885 [0,1,0,0,1,0|0,0,0]=2 227 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 25580 [0,1,0,0,1,0|0,0,0]=2 228 B8R0.27 CC(C)(S)C(N)C(=O)O 36041 [0,1,0,0,1,0|0,0,0]=2 229 B8R0.27 CC(C)(S)[C@H](N)C(=O)O 35218 [0,1,0,0,1,0|0,0,0]=2 230 B8R0.37 CC(C)C(C)(N)C(N)=O 22146 [0,1,0,0,1,0|1,0,0]=3 231 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,1,0,0,1,0|0,0,0]=2 232 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,1,0,0,1,0|0,0,0]=2 233 B10R0.82 COC(=O)CC[C@H](N)C(=O)O 14918 [0,1,0,0,0,1|1,0,1]=4 234 B10R0.92 CC(C)(C)OC[C@H](N)C(=O)O 19045 [0,1,0,0,0,1|0,0,0]=2 235 B10R0.92 CC(C)(C)SC[C@H](N)C(=O)O 19026 [0,1,0,0,0,1|0,0,0]=2 236 B10R0.70 CC(C)CC(CN)CC(=O)O 15652 [0,1,0,0,0,1|0,0,0]=2 237 B10R0.70 CC(C)C[C@H](CN)CC(=O)O 18288 [0,1,0,0,0,1|0,0,0]=2 238 B10R0.32 CCOC(=O)[C@@H](N)CC(C)C 18876 [0,2,0,0,0,0|0,0,0]=2 239 B10R0.46 COC(=O)CC(N)C(=O)OC 25027 [0,2,0,0,0,0|1,0,1]=4 240 B10R0.46 COC(=O)C[C@@H](N)C(=O)OC 25021 [0,2,0,0,0,0|1,0,1]=4 241 B10R0.46 COC(=O)C[C@H](N)C(=O)OC 10903 [0,2,0,0,0,0|1,0,1]=4 242 B10R0.54 CC[C@@H](NC(C)C)C(=O)OC 31751 [0,2,0,0,0,0|2,0,0]=4 243 B10R0.23 CC(C)C[C@H](N=[N+]=[N-])C(=O)O 35254 [0,2,0,0,0,0|0,0,1]=3 244 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O 13041 [0,2,0,0,0,0|2,0,0]=4 245 B8R1.1 OC[C@@H]1C[C@@H](O)CN1 14165 [1,0,0,1,0,0|1,0,1]=4 246 B8R1.1 OC[C@@H]1C[C@@H](O)CN1 35211 [1,0,0,1,0,0|1,0,1]=4 247 B8R1.1 OC[C@@H]1C[C@H](F)CN1 23643 [1,0,0,1,0,0|1,0,1]=4 248 B8R1.18 CC1CC(=O)N(C)C1 24945 [1,0,0,1,0,0|2,0,0]=4 249 B8R1.5 CC1CCCCC1=O 15725 [1,0,0,1,0,0|2,0,0]=4 250 B8R1.5 NC1CCCCC1O 35400 [1,0,0,1,0,0|1,0,1]=4 251 B8R1.5 NN1CCCCC1=O 18113 [1,0,0,1,0,0|2,0,0]=4 252 B8R1.5 N[C@@H]1CCCC[C@@H]1O 15185 [1,0,0,1,0,0|1,0,1]=4 253 B8R1.5 N[C@@H]1CCCC[C@H]1O 15120 [1,0,0,1,0,0|1,0,1]=4 254 B8R1.5 N[C@@H]1CCCC[C@H]1O 15180 [1,0,0,1,0,0|1,0,1]=4 255 B8R1.5 N[C@@H]1CCCC[C@H]1O 19553 [1,0,0,1,0,0|1,0,1]=4 256 B8R1.5 N[C@H]1CCCC[C@@H]1O 15181 [1,0,0,1,0,0|1,0,1]=4 257 B8R1.5 N[C@H]1CCCC[C@@H]1O 17368 [1,0,0,1,0,0|1,0,1]=4 258 B8R1.5 N[C@H]1CCCC[C@H]1O 14514 [1,0,0,1,0,0|1,0,1]=4 259 B8R1.5 N[C@H]1CCCC[C@H]1O 15183 [1,0,0,1,0,0|1,0,1]=4 260 B8R1.5 N[C@H]1CCCC[C@H]1O 19551 [1,0,0,1,0,0|1,0,1]=4 261 B8R1.5 N[C@H]1CCCNC1=O 17890 [1,0,0,1,0,0|1,0,0]=3 262 B8R1.5 O=C1CCCCC1Br 17636 [1,0,0,1,0,0|2,0,0]=4 263 B8R1.7 CC(=O)C1CCCC1 16480 [1,0,0,1,0,0|2,0,0]=4 264 B8R1.7 NC(=O)[C@@H]1CCCN1 13020 [1,0,0,1,0,0|1,0,0]=3 265 B8R1.7 NC(=O)[C@@H]1CCCN1 5667 [1,0,0,1,0,0|1,0,0]=3 266 B8R1.7 NC(=O)[C@H]1CCCN1 10997 [1,0,0,1,0,0|1,0,0]=3 267 B8R1.7 O=C(Cl)C1CCCC1 13237 [1,0,0,1,0,0|2,0,0]=4 268 B8R1.7 O=C(O)C1CCCC1 14153 [1,0,0,1,0,0|1,0,0]=3 269 B8R1.7 O=C(O)C1CCCN1 20613 [1,0,0,1,0,0|0,0,0]=2 270 B8R1.7 O=C(O)C1CCCO1 7088 [1,0,0,1,0,0|1,0,0]=3 271 B8R1.7 O=C(O)C1CCNC1 10439 [1,0,0,1,0,0|2,0,0]=4 272 B8R1.7 O=C(O)C1CCNC1 16223 [1,0,0,1,0,0|2,0,0]=4 273 B8R1.7 O=C(O)C1CCOC1 22077 [1,0,0,1,0,0|2,0,0]=4 274 B8R1.7 O=C(O)[C@@H]1C=CCN1 13924 [1,0,0,1,0,0|0,0,2]=4 275 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [1,0,0,1,0,0|1,0,0]=3 276 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [1,0,0,1,0,0|2,0,0]=4 277 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [1,0,0,1,0,0|2,0,0]=4 278 B8R1.7 O=C(O)[C@@H]1COCN1 16415 [1,0,0,1,0,0|1,0,0]=3 279 B8R1.7 O=C(O)[C@@H]1CSCN1 8297 [1,0,0,1,0,0|1,0,0]=3 280 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [1,0,0,1,0,0|0,0,0]=2 281 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [1,0,0,1,0,0|1,0,0]=3 282 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [1,0,0,1,0,0|2,0,0]=4 283 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [1,0,0,1,0,0|2,0,0]=4 284 B8R1.23 CC1CC(C(=O)O)C1 27314 [1,0,0,1,0,0|1,0,0]=3 285 B8R1.23 CN1CC(C(=O)O)C1 36075 [1,0,0,1,0,0|2,0,0]=4 286 B8R1.23 NC1CC(C(=O)O)C1 29386 [1,0,0,1,0,0|2,0,0]=4 287 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [1,0,0,1,0,0|0,0,0]=2 288 B8R1.78 CC1(C(=O)O)COC1 14214 [1,0,0,1,0,0|2,0,0]=4 289 B8R1.78 NC1(C(=O)O)CCC1 13879 [1,0,0,1,0,0|0,0,0]=2 290 B8R1.78 NC1(C(=O)O)CCC1 19788 [1,0,0,1,0,0|0,0,0]=2 291 B8R1.78 O=C(O)C1(Br)CCC1 35338 [1,0,0,1,0,0|1,0,0]=3 292 B8R1.3 CN1CCC(=O)CC1 8508 [1,0,0,1,0,0|2,0,0]=4 293 B8R1.3 O=C1CCC(O)CN1 20072 [1,0,0,1,0,0|2,0,0]=4 294 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [1,0,0,1,0,0|2,0,0]=4 295 B8R1.3 O=C1CC[C@H](O)CN1 20075 [1,0,0,1,0,0|2,0,0]=4 296 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [1,0,0,1,0,0|1,0,0]=3 297 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,0,0,1,1,0|2,0,0]=4 298 B10R1.13 CN1CCC(C(=O)O)CC1 7222 [0,0,0,1,0,1|2,0,0]=4 299 B10R1.13 CN1CCC(C(=O)O)CC1 8007 [0,0,0,1,0,1|2,0,0]=4 300 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CC1 2493 [0,0,0,1,0,1|1,0,0]=3 301 B10R1.13 NC1CCC(C(=O)O)CC1 23274 [0,0,0,1,0,1|2,0,0]=4 302 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 21310 [0,0,0,1,0,1|2,0,0]=4 303 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 14085 [0,0,0,1,0,1|2,0,0]=4 304 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 4022 [0,0,0,1,0,1|2,0,0]=4 305 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 31801 [0,0,0,1,0,1|1,0,1]=4 306 B10R1.359 CC1(C)NC(C(=O)O)CS1 31823 [0,0,0,1,0,1|0,0,0]=2 307 B10R1.329 CC1(C)CC(=O)C=C(N)C1 14457 [0,0,0,1,0,1|1,0,1]=4 308 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 14917 [0,1,0,1,0,0|1,0,0]=3 309 B10R1.113 CN1CCCC(C(=O)O)C1 8008 [0,1,0,1,0,0|2,0,0]=4 310 B10R1.113 C[C@@H]1CCN[C@@H](C(=O)O)C1 35803 [0,1,0,1,0,0|0,0,0]=2 311 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21565 [0,1,0,1,0,0|2,0,0]=4 312 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21587 [0,1,0,1,0,0|2,0,0]=4 313 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 21566 [0,1,0,1,0,0|2,0,0]=4 314 B10R1.113 O=C(O)[C@@H]1C[C@@H](O)CCN1 20831 [0,1,0,1,0,0|1,0,0]=3 315 B10R1.113 O=C(O)[C@H]1C[C@@H](O)CCN1 16279 [0,1,0,1,0,0|1,0,0]=3 316 B10R1.119 O=C1OC[C@@H](O)[C@@H](O)[C@H]1O 20487 [0,1,0,1,0,0|2,0,0]=4 317 B8R0.28 CC(=O)CCC=C(C)C 35423 [1,0,0,0,0,1|1,0,1]=4 318 B8R0.28 CC(C)CCCC(=O)O 36049 [1,0,0,0,0,1|0,0,0]=2 319 B8R0.28 CN(C)CCCC(=O)O 35953 [1,0,0,0,0,1|1,0,0]=3 320 B10R0.98 CC(C)CCC[C@H](N)C(=O)O 29990 [0,0,0,0,0,2|0,0,0]=2