0 B7R0.2 C=CC(C)CC(=O)O 21406 [0,0,0,0,0,0|0,0,2]=2 1 B7R0.2 CCC(=O)CC(C)=O 24813 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.2 CCC(C)CC(=O)O 11272 [0,0,0,0,0,0|0,0,0]=0 3 B7R0.2 CCC(N)CC(=O)O 13448 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,0,0,0,0,0|0,0,0]=0 5 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,0,0,0,0,0|0,0,2]=2 7 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,0,0,0,0,0|2,0,2]=4 8 B7R0.2 COC(=O)CC(C)=O 24182 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,0,0,0,0,0|2,0,0]=2 13 B6R0.1 CCC(C)CCO 35939 [1,0,0,0,0,0|0,0,1]=2 14 B6R0.1 COC(C)CCO 35942 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.1 C[C@H](CO)CCO 30370 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.1 OCC[C@@H](O)CO 29018 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.2 CC(C)=CC(=O)Cl 35639 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.2 CC(C)=CC(=O)O 21295 [1,0,0,0,0,0|0,0,2]=3 19 B6R0.2 CC(C)CB(O)O 7976 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.2 CC(Cl)OC(=O)Cl 17418 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.2 CC(O)CC(=O)O 13860 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.2 CN(C)CC(=O)O 21520 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.2 O=C(O)CC(=O)O 35063 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.4 C#CCCC(=O)O 32190 [1,0,0,0,0,0|0,0,2]=3 31 B6R0.4 C=C(C)CNCC 10272 [1,0,0,0,0,0|3,0,0]=4 32 B6R0.4 C=CCCC(=O)O 20009 [1,0,0,0,0,0|0,0,2]=3 33 B6R0.4 CC(=O)CCCCl 17207 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.4 CC(=O)NCCN 19141 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.4 CC(=O)OCCBr 19081 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.4 CCCCB(O)O 1765 [1,0,0,0,0,0|1,0,1]=3 37 B6R0.4 CCCCC(=O)Cl 21358 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.4 CCCCC(=O)[O-] 27064 [1,0,0,0,0,0|0,0,1]=2 39 B6R0.4 CCCC[C@@H](C)N 6753 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.4 CCCC[C@@H](C)O 6730 [1,0,0,0,0,0|1,0,1]=3 41 B6R0.4 CCCC[C@H](C)N 6750 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.4 CCCC[C@H](C)O 6732 [1,0,0,0,0,0|1,0,1]=3 43 B6R0.4 CCNCC(=O)O 23122 [1,0,0,0,0,0|1,0,0]=2 44 B6R0.4 CC\C=C\C(C)=O 32068 [1,0,0,0,0,0|1,0,2]=4 45 B6R0.4 COCCC(O)Br 10478 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.4 O=C(Cl)CCCCl 32347 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.4 O=C(O)CCCBr 3754 [1,0,0,0,0,0|1,0,0]=2 48 B6R0.4 O=C(O)CCCS 36247 [1,0,0,0,0,0|1,0,0]=2 49 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,1,0,0,0,0|0,0,0]=1 50 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,1,0,0,0,0|0,0,0]=1 51 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,1,0,0,0,0|0,0,0]=1 52 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,1,0,0,0,0|0,0,0]=1 53 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,1,0,0,0,0|0,0,0]=1 54 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,1,0,0,0,0|1,0,0]=2 56 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,1,0,0,0,0|1,0,0]=2 57 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [0,1,0,0,0,0|2,0,0]=3 58 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO 21064 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.5 C#CC[C@@H](N)CC(=O)O 30075 [0,1,0,0,0,0|1,0,1]=3 60 B8R0.5 C#CC[C@H](N)CC(=O)O 30067 [0,1,0,0,0,0|1,0,1]=3 61 B8R0.5 C=CC[C@@H](N)CC(=O)O 30072 [0,1,0,0,0,0|1,0,1]=3 62 B8R0.5 C=CC[C@H](N)CC(=O)O 30120 [0,1,0,0,0,0|1,0,1]=3 63 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,1,0,0,0,0|1,0,2]=4 64 B8R0.5 CCOC(=O)CC(=O)Cl 18139 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.5 CCOC(=O)CC(C)=O 14160 [0,1,0,0,0,0|2,0,1]=4 66 B8R0.5 CCOC(=O)CC(N)=O 33632 [0,1,0,0,0,0|2,0,1]=4 67 B8R0.5 COCC(C)OC(C)=O 4049 [0,1,0,0,0,0|2,0,0]=3 68 B8R0.16 COC(CC(C)=O)OC 13759 [0,1,0,0,0,0|2,0,0]=3 69 B8R0.19 CCC(=O)CC(=O)CC 21961 [0,1,0,0,0,0|2,0,1]=4 70 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,1,0,0,0,0|1,0,1]=3 71 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,1,0,0,0,0|1,0,0]=2 72 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,1,0,0,0,0|1,0,0]=2 73 B8R0.19 COC(=O)CC(=O)CCl 11042 [0,1,0,0,0,0|2,0,1]=4 74 B8R0.19 COC(=O)CC(O)CCl 21114 [0,1,0,0,0,0|2,0,0]=3 75 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [0,1,0,0,0,0|2,0,0]=3 76 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,1,0,0,0,0|1,0,0]=2 77 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,1,0,0,0,0|1,0,0]=2 78 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,1,0,0,0,0|1,0,0]=2 79 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,1,0,0,0,0|1,0,0]=2 80 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,1,0,0,0,0|1,0,0]=2 82 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,1,0,0,0,0|1,0,0]=2 83 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [0,1,0,0,0,0|2,0,1]=4 85 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [0,1,0,0,0,0|2,0,1]=4 86 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [0,1,0,0,0,0|2,0,1]=4 87 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [0,1,0,0,0,0|2,0,1]=4 88 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [0,1,0,0,0,0|2,0,1]=4 89 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [0,1,0,0,0,0|2,0,1]=4 90 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [0,1,0,0,0,0|2,0,1]=4 91 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [0,1,0,0,0,0|2,0,1]=4 92 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [0,1,0,0,0,0|2,0,1]=4 93 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [0,1,0,0,0,0|2,0,1]=4 94 B8R1.1 O=C1CCC(CO)N1 21689 [0,0,0,1,0,0|3,0,0]=4 95 B8R1.1 O=C1CCC(CO)O1 21691 [0,0,0,1,0,0|3,0,0]=4 96 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,0,0,1,0,0|3,0,0]=4 97 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,0,0,1,0,0|3,0,0]=4 98 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,0,0,1,0,0|3,0,0]=4 99 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,0,0,1,0,0|3,0,0]=4 100 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,0,0,1,0,0|3,0,0]=4 101 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,0,0,1,0,0|3,0,0]=4 102 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,0,0,1,0,0|1,0,0]=2 103 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,0,0,1,0,0|2,0,0]=3 104 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,0,0,1,0,0|2,0,0]=3 105 B8R1.1 O=C1OCC(CO)O1 36276 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.4 CC1CCNC(C)C1 6757 [0,0,0,1,0,0|2,0,1]=4 107 B8R1.4 CN1CCCC(O)C1 6759 [0,0,0,1,0,0|2,0,1]=4 108 B8R1.4 CN1CCNC(=O)C1 23318 [0,0,0,1,0,0|2,0,0]=3 109 B8R1.4 NC1CCCC(O)C1 12673 [0,0,0,1,0,0|2,0,1]=4 110 B8R1.4 NC1CCNC(=O)C1 22226 [0,0,0,1,0,0|2,0,0]=3 111 B8R1.4 N[C@@H]1CCC[C@H](O)C1 19468 [0,0,0,1,0,0|2,0,1]=4 112 B8R1.4 N[C@H]1CCC[C@H](O)C1 19472 [0,0,0,1,0,0|2,0,1]=4 113 B8R1.4 O=C1CCCC(=O)C1 11104 [0,0,0,1,0,0|2,0,1]=4 114 B8R1.4 O=C1CCNC(=O)C1 22543 [0,0,0,1,0,0|2,0,1]=4 115 B8R1.4 OC1CCCC(O)C1 44853 [0,0,0,1,0,0|2,0,1]=4 116 B8R1.18 CC1=C(C)OC(=O)O1 2328 [0,0,0,1,0,0|1,0,2]=4 117 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,0,0,1,0,0|2,0,1]=4 118 B6R0.3 C=CC(N)C(=O)O 21785 [0,0,0,0,1,0|1,0,2]=4 119 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [0,0,0,0,1,0|1,0,2]=4 120 B6R0.3 C=C[C@H](N)C(=O)O 21786 [0,0,0,0,1,0|1,0,2]=4 121 B6R0.3 C=C[C@H](N)C(=O)O 29432 [0,0,0,0,1,0|1,0,2]=4 122 B6R0.3 CC(CN)C(=O)O 21922 [0,0,0,0,1,0|1,0,0]=2 123 B6R0.3 CC(CN)C(=O)O 30383 [0,0,0,0,1,0|1,0,0]=2 124 B6R0.3 CCC(=O)C(=O)O 24837 [0,0,0,0,1,0|1,0,1]=3 125 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,0,0,0,1,0|1,0,2]=4 126 B6R0.3 CCC(Br)C(=O)O 14564 [0,0,0,0,1,0|1,0,0]=2 127 B6R0.3 CCC(C)B(O)O 29484 [0,0,0,0,1,0|1,0,1]=3 128 B6R0.3 CCC(N)C(=O)O 27168 [0,0,0,0,1,0|1,0,0]=2 129 B6R0.3 CCN(C)C(=O)Cl 16066 [0,0,0,0,1,0|2,0,0]=3 130 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,0,0,0,1,0|1,0,0]=2 131 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,0,0,0,1,0|0,0,0]=1 132 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,0,0,0,1,0|1,0,0]=2 133 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,0,0,0,1,0|1,0,0]=2 134 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,0,0,0,1,0|1,0,0]=2 135 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,0,0,0,1,0|0,0,0]=1 136 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,0,0,0,1,0|0,0,0]=1 137 B6R0.3 CC[C@H](N)B(O)O 33648 [0,0,0,0,1,0|2,0,1]=4 138 B6R0.3 CC[C@H](N)B(O)O 33649 [0,0,0,0,1,0|2,0,1]=4 139 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,0,0,0,1,0|1,0,0]=2 140 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,0,0,0,1,0|1,0,0]=2 141 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,0,0,0,1,0|2,0,0]=3 142 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,0,0,0,1,0|2,0,0]=3 143 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,0,0,0,1,0|1,0,0]=2 144 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,0,0,0,1,0|1,0,0]=2 145 B6R0.3 CON(C)C(C)=O 12775 [0,0,0,0,1,0|3,0,0]=4 146 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,0,0,0,1,0|1,0,0]=2 147 B6R0.3 C\C=C(/C)C(=O)O 30426 [0,0,0,0,1,0|0,0,2]=3 148 B6R0.3 NC(=O)[C@@H](N)CO 26034 [0,0,0,0,1,0|3,0,0]=4 149 B6R0.3 NC(CO)C(=O)O 11003 [0,0,0,0,1,0|2,0,0]=3 150 B6R0.3 NC(CS)C(=O)O 12372 [0,0,0,0,1,0|2,0,0]=3 151 B6R0.3 NCC(N)C(=O)O 13822 [0,0,0,0,1,0|2,0,0]=3 152 B6R0.3 NCC(O)C(=O)O 23947 [0,0,0,0,1,0|2,0,0]=3 153 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,0,0,0,1,0|2,0,0]=3 154 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,0,0,0,1,0|2,0,0]=3 155 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,0,0,0,1,0|2,0,0]=3 156 B6R0.3 NC[C@H](O)C(=O)O 26012 [0,0,0,0,1,0|2,0,0]=3 157 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,0,0,0,1,0|2,0,0]=3 158 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,0,0,0,1,0|2,0,0]=3 159 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,0,0,0,1,0|2,0,0]=3 160 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,0,0,0,1,0|2,0,0]=3 161 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,0,0,0,1,0|2,0,0]=3 162 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,0,0,0,1,0|2,0,0]=3 163 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,0,0,0,1,0|2,0,0]=3 164 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,0,0,0,1,0|2,0,0]=3 165 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,0,0,0,1,0|2,0,0]=3 166 B8R0.9 C[C@@H](CO)CC[N+](=O)[O-] 14438 [0,0,0,0,0,1|2,0,1]=4 167 B8R0.9 NCC(=O)CCC(=O)O 29927 [0,0,0,0,0,1|2,0,1]=4 168 B8R0.9 NCC(=O)NCC(=O)O 14973 [0,0,0,0,0,1|2,0,1]=4 169 B5R0.1 CC#CC(=O)O 16226 [2,0,0,0,0,0|0,0,2]=4 170 B5R0.1 CC(C)=CC=O 3075 [2,0,0,0,0,0|0,0,2]=4 171 B5R0.1 CC(C)CCI 3950 [2,0,0,0,0,0|1,0,1]=4 172 B5R0.1 CC(C)CNN 18739 [2,0,0,0,0,0|2,0,0]=4 173 B5R0.1 CC(N)CCO 29198 [2,0,0,0,0,0|1,0,1]=4 174 B5R0.1 CCCB(O)O 6019 [2,0,0,0,0,0|1,0,1]=4 175 B5R0.1 CCCC(=N)N 16315 [2,0,0,0,0,0|2,0,0]=4 176 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,0]=3 177 B5R0.1 CCC[C@@H](C)O 6721 [2,0,0,0,0,0|1,0,1]=4 178 B5R0.1 CCC[C@H](C)O 6719 [2,0,0,0,0,0|1,0,1]=4 179 B5R0.1 CN(C)CC=O 26115 [2,0,0,0,0,0|1,0,0]=3 180 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|1,0,0]=3 181 B5R0.1 C[C@@H](O)CCO 6724 [2,0,0,0,0,0|1,0,1]=4 182 B5R0.1 C[C@H](O)CCO 6722 [2,0,0,0,0,0|1,0,1]=4 183 B5R0.1 N#CCC(=O)O 20139 [2,0,0,0,0,0|1,0,1]=4 184 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|1,0,0]=3 185 B5R0.1 NCCC(N)=O 18936 [2,0,0,0,0,0|2,0,0]=4 186 B5R0.1 O=C(Cl)CCBr 31904 [2,0,0,0,0,0|2,0,0]=4 187 B5R0.1 O=C(Cl)CCCl 13691 [2,0,0,0,0,0|2,0,0]=4 188 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|1,0,0]=3 189 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|1,0,0]=3 190 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|1,0,0]=3 191 B5R0.2 C#CCCCC 13057 [2,0,0,0,0,0|1,0,1]=4 192 B5R0.2 CCCC#CO 13063 [2,0,0,0,0,0|0,0,2]=4 193 B5R0.2 CCCCCI 3960 [2,0,0,0,0,0|1,0,1]=4 194 B5R0.2 CNCCCO 30456 [2,0,0,0,0,0|1,0,1]=4 195 B5R0.2 COCCC=O 24309 [2,0,0,0,0,0|1,0,0]=3 196 B5R0.2 COCCCO 1936 [2,0,0,0,0,0|1,0,1]=4 197 B5R0.2 OCCCCCl 17292 [2,0,0,0,0,0|1,0,1]=4 198 B5R0.2 OCCCCCl 23235 [2,0,0,0,0,0|1,0,1]=4 199 B5R0.2 O\C=C\CCO 35113 [2,0,0,0,0,0|1,0,1]=4 200 B5R0.3 CCC(N)CO 14779 [2,0,0,0,0,0|1,0,0]=3 201 B5R0.3 CC[C@@H](O)CO 14093 [2,0,0,0,0,0|1,0,0]=3 202 B5R0.3 CC[C@H](C)C#N 32183 [2,0,0,0,0,0|1,0,1]=4 203 B5R0.3 CC[C@H](C)CN 16256 [2,0,0,0,0,0|1,0,0]=3 204 B5R0.3 CC[C@H](O)CO 14096 [2,0,0,0,0,0|1,0,0]=3 205 B5R0.3 CO[C@@H](C)CN 17733 [2,0,0,0,0,0|2,0,0]=4 206 B5R0.3 CO[C@@H](C)CN 17747 [2,0,0,0,0,0|2,0,0]=4 207 B5R0.3 CO[C@@H](C)CO 26646 [2,0,0,0,0,0|1,0,0]=3 208 B5R0.3 CO[C@H](C)CN 17734 [2,0,0,0,0,0|2,0,0]=4 209 B5R0.3 CO[C@H](C)CN 17748 [2,0,0,0,0,0|2,0,0]=4 210 B5R0.3 NC(CO)CO 11931 [2,0,0,0,0,0|2,0,0]=4 211 B5R0.3 NC[C@@H](O)CO 5711 [2,0,0,0,0,0|2,0,0]=4 212 B5R0.3 NC[C@H](O)CO 5712 [2,0,0,0,0,0|2,0,0]=4 213 B5R0.3 O=CC(O)CO 13962 [2,0,0,0,0,0|2,0,0]=4 214 B5R0.3 O=C[C@@H](O)CO 6339 [2,0,0,0,0,0|2,0,0]=4 215 B5R0.3 O=C[C@@H](O)CO 6340 [2,0,0,0,0,0|2,0,0]=4 216 B5R0.3 O=C[C@H](O)CO 6338 [2,0,0,0,0,0|2,0,0]=4 217 B5R0.3 OCC(O)CCl 21311 [2,0,0,0,0,0|2,0,0]=4 218 B5R0.3 OCC(O)CO 16092 [2,0,0,0,0,0|2,0,0]=4 219 B5R0.3 OC[C@@H](O)CCl 5741 [2,0,0,0,0,0|2,0,0]=4 220 B5R0.3 OC[C@H](O)CCl 5740 [2,0,0,0,0,0|2,0,0]=4 221 B7R0.3 CC(CO)CCCO 25460 [1,1,0,0,0,0|1,0,1]=4 222 B7R0.9 CC(=O)CC(C)(C)N 19406 [1,1,0,0,0,0|1,0,0]=3 223 B7R0.9 CC(C)(C)CB(O)O 29491 [1,1,0,0,0,0|1,0,1]=4 224 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [1,1,0,0,0,0|1,0,0]=3 225 B7R0.9 CC(C)(O)CC(=O)O 6288 [1,1,0,0,0,0|0,0,0]=2 226 B7R0.9 CC(C)CS(=O)(=O)Cl 31413 [1,1,0,0,0,0|1,0,1]=4 227 B7R0.9 CC(O)CC(C)(C)O 35284 [1,1,0,0,0,0|1,0,1]=4 228 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [1,1,0,0,0,0|2,0,0]=4 229 B7R0.16 CC(C)C(N)B(O)O 33617 [1,1,0,0,0,0|1,0,1]=4 230 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [1,1,0,0,0,0|0,0,0]=2 231 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [1,1,0,0,0,0|0,0,0]=2 232 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [1,1,0,0,0,0|0,0,0]=2 233 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [1,1,0,0,0,0|0,0,0]=2 234 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [1,1,0,0,0,0|1,0,0]=3 235 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [1,1,0,0,0,0|0,0,0]=2 236 B7R0.16 CC(O)C(N)C(=O)O 12340 [1,1,0,0,0,0|1,0,0]=3 237 B7R0.16 CC(O)C(N)C(=O)O 20724 [1,1,0,0,0,0|1,0,0]=3 238 B7R0.16 CN(C)C(=O)C(=O)O 12917 [1,1,0,0,0,0|1,0,1]=4 239 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [1,1,0,0,0,0|1,0,0]=3 240 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [1,1,0,0,0,0|1,0,0]=3 241 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [1,1,0,0,0,0|1,0,0]=3 242 B7R0.4 C#CCCCC(=O)O 35033 [1,1,0,0,0,0|0,0,1]=3 243 B7R0.4 C=CCNCC(=O)O 22903 [1,1,0,0,0,0|0,0,2]=4 244 B7R0.4 CC(=O)CCCCCl 29051 [1,1,0,0,0,0|1,0,0]=3 245 B7R0.4 CCCCCB(O)O 27260 [1,1,0,0,0,0|1,0,1]=4 246 B7R0.4 CCCCCC(=O)Cl 21359 [1,1,0,0,0,0|1,0,0]=3 247 B7R0.4 CCCCCC(C)O 3094 [1,1,0,0,0,0|1,0,1]=4 248 B7R0.4 CCCCC[C@@H](C)O 6739 [1,1,0,0,0,0|1,0,1]=4 249 B7R0.4 CCCCC[C@H](C)O 6736 [1,1,0,0,0,0|1,0,1]=4 250 B7R0.4 CCC\C=C\C(C)=O 18920 [1,1,0,0,0,0|1,0,1]=4 251 B7R0.4 CCO\C=C\C(=O)O 20958 [1,1,0,0,0,0|0,0,2]=4 252 B7R0.4 COCCOC(=O)Cl 12774 [1,1,0,0,0,0|2,0,0]=4 253 B7R0.4 NCCCCC(=O)O 18964 [1,1,0,0,0,0|0,0,0]=2 254 B7R0.4 NCCCCC(=O)O 31880 [1,1,0,0,0,0|0,0,0]=2 255 B7R0.4 O=C(Cl)CCCCBr 36169 [1,1,0,0,0,0|1,0,0]=3 256 B7R0.4 O=C(Cl)CCCCCl 10919 [1,1,0,0,0,0|1,0,0]=3 257 B7R0.4 O=C(O)CCCCBr 3843 [1,1,0,0,0,0|0,0,0]=2 258 B7R0.6 C=C(C)CCC(C)=O 25282 [1,1,0,0,0,0|1,0,1]=4 259 B7R0.6 CC(=O)CCC(=O)O 11206 [1,1,0,0,0,0|0,0,1]=3 260 B7R0.6 CC(=O)NCC(=O)O 8849 [1,1,0,0,0,0|1,0,1]=4 261 B7R0.6 CC(C)CCB(O)O 29488 [1,1,0,0,0,0|1,0,1]=4 262 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,1,0,0,0,0|1,0,0]=3 263 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [1,1,0,0,0,0|1,0,1]=4 264 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,1,0,0,0,0|1,0,0]=3 265 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [1,1,0,0,0,0|2,0,0]=4 266 B7R0.8 CCCCS(=O)(=O)[O-] 25545 [1,1,0,0,0,0|1,0,1]=4 267 B7R0.8 NCCCP(=O)(O)O 10325 [1,1,0,0,0,0|2,0,0]=4 268 B7R0.8 NCCCS(=O)(=O)O 18251 [1,1,0,0,0,0|2,0,0]=4 269 B7R0.13 CC(C)(CN)C(N)=O 23758 [0,1,0,0,1,0|2,0,0]=4 270 B7R0.13 CCC(C)(C)C(=O)Cl 36536 [0,1,0,0,1,0|1,0,0]=3 271 B7R0.13 CCC(C)(N)C(=O)O 30150 [0,1,0,0,1,0|0,0,0]=2 272 B7R0.13 CCC(F)(F)C(=O)O 15470 [0,1,0,0,1,0|1,0,0]=3 273 B7R0.13 CC[C@@](C)(N)C(=O)O 30164 [0,1,0,0,1,0|0,0,0]=2 274 B7R0.13 CC[C@](C)(N)C(=O)O 29949 [0,1,0,0,1,0|0,0,0]=2 275 B7R0.13 CC[C@](C)(N)C(=O)O 35837 [0,1,0,0,1,0|0,0,0]=2 276 B7R0.13 C[C@@](N)(CS)C(=O)O 28165 [0,1,0,0,1,0|1,0,0]=3 277 B7R0.13 C[C@](N)(CO)C(=O)O 25597 [0,1,0,0,1,0|1,0,0]=3 278 B7R0.15 CC[C@H](CO)C(=O)O 14232 [0,1,0,0,1,0|0,0,0]=2 279 B7R0.15 COC(OC)C(C)=O 9977 [0,1,0,0,1,0|2,0,0]=4 280 B9R0.7 CC(CCC(=O)O)C(=O)O 25995 [0,1,0,0,0,1|1,0,1]=4 281 B9R0.7 CC(Cl)C(=O)NCC(=O)O 14384 [0,1,0,0,0,1|1,0,1]=4 282 B9R0.7 CC(S)C(=O)NCC(=O)O 15029 [0,1,0,0,0,1|1,0,1]=4 283 B9R0.23 CCN(C)C(=O)CC(N)=O 11225 [0,1,0,0,0,1|2,0,0]=4 284 B9R0.23 CC[C@@H](O)[C@@H](N)CC(=O)O 24539 [0,1,0,0,0,1|1,0,0]=3 285 B9R0.23 CC[C@@H](O)[C@H](N)CC(=O)O 24537 [0,1,0,0,0,1|1,0,0]=3 286 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 30096 [0,1,0,0,0,1|0,0,0]=2 287 B9R0.23 CC[C@H](O)[C@@H](N)CC(=O)O 24538 [0,1,0,0,0,1|1,0,0]=3 288 B9R0.23 CC[C@H](O)[C@H](N)CC(=O)O 24536 [0,1,0,0,0,1|1,0,0]=3 289 B9R0.6 CCCC(N)C(O)C(=O)O 9691 [0,2,0,0,0,0|1,0,0]=3 290 B9R0.6 CCC[C@H](N)[C@H](O)C(=O)O 24508 [0,2,0,0,0,0|1,0,0]=3 291 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC 10894 [0,2,0,0,0,0|0,0,0]=2 292 B9R0.27 COC(=O)C(Br)C(Br)CBr 13761 [0,2,0,0,0,0|2,0,0]=4 293 B9R0.79 CC(C(=O)O)C(N)C(=O)O 10166 [0,2,0,0,0,0|1,0,1]=4 294 B9R0.4 CSCC[C@H](N)CC(=O)O 30081 [0,2,0,0,0,0|1,0,0]=3 295 B9R0.34 CCOC(=O)C[C@@H](O)CCl 5919 [0,2,0,0,0,0|2,0,0]=4 296 B9R0.34 CCOC(=O)C[C@H](O)CC 15561 [0,2,0,0,0,0|1,0,0]=3 297 B9R0.34 CCOC(=O)C[C@H](O)CCl 5783 [0,2,0,0,0,0|2,0,0]=4 298 B9R0.34 CCOC(=O)C[C@H](O)CI 31814 [0,2,0,0,0,0|2,0,0]=4 299 B9R0.34 COCC(=O)CC(=O)OC 10473 [0,2,0,0,0,0|1,0,1]=4 300 B9R0.53 CC(=O)NC(C)CC(=O)O 25642 [0,2,0,0,0,0|0,0,1]=3 301 B9R0.53 CC(C)C[C@H](N)CC(=O)O 25245 [0,2,0,0,0,0|1,0,0]=3 302 B9R0.53 CC(C)C[C@H](N)CC(=O)O 30107 [0,2,0,0,0,0|1,0,0]=3 303 B9R0.53 CN(CC(=O)O)CC(=O)O 4905 [0,2,0,0,0,0|1,0,1]=4 304 B9R0.26 COC(=O)CC(OC)OC 20228 [0,2,0,0,0,0|1,0,0]=3 305 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O 30136 [0,2,0,0,0,0|1,0,0]=3 306 B9R0.10 CN(CC(=O)O)S(C)(=O)=O 34438 [0,2,0,0,0,0|2,0,0]=4 307 B9R0.10 O=C(O)C[C@@H](O)C(F)(F)F 11620 [0,2,0,0,0,0|2,0,0]=4 308 B9R0.10 O=C(O)C[C@H](O)C(F)(F)F 11622 [0,2,0,0,0,0|2,0,0]=4 309 B7R1.1 BrCC1CCOC1 24395 [1,0,0,1,0,0|1,0,1]=4 310 B7R1.1 CNC1CCOC1 15123 [1,0,0,1,0,0|1,0,1]=4 311 B7R1.1 CNC1CCOC1 24384 [1,0,0,1,0,0|1,0,1]=4 312 B7R1.1 CN[C@@H]1CCOC1 24382 [1,0,0,1,0,0|1,0,1]=4 313 B7R1.1 CN[C@@H]1CCOC1 24386 [1,0,0,1,0,0|1,0,1]=4 314 B7R1.1 CN[C@H]1CCOC1 24380 [1,0,0,1,0,0|1,0,1]=4 315 B7R1.1 CN[C@H]1CCOC1 24385 [1,0,0,1,0,0|1,0,1]=4 316 B7R1.1 NC[C@@H]1CCOC1 20493 [1,0,0,1,0,0|1,0,1]=4 317 B7R1.1 NC[C@H]1CCOC1 20502 [1,0,0,1,0,0|1,0,1]=4 318 B7R1.1 OCC1CCOC1 20510 [1,0,0,1,0,0|1,0,1]=4 319 B7R1.2 CC1=CC(=O)CC1 25608 [1,0,0,1,0,0|0,0,2]=4 320 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|1,0,0]=3 321 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|2,0,0]=4 322 B7R1.2 CN1CCC(=O)C1 20342 [1,0,0,1,0,0|1,0,0]=3 323 B7R1.2 CN1CCC(O)C1 14117 [1,0,0,1,0,0|1,0,1]=4 324 B7R1.2 CN1CC[C@@H](O)C1 13969 [1,0,0,1,0,0|1,0,1]=4 325 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|1,0,0]=3 326 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|2,0,0]=4 327 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|2,0,0]=4 328 B7R1.2 NC1CNC(=O)C1 31656 [1,0,0,1,0,0|2,0,0]=4 329 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [1,0,0,1,0,0|1,0,1]=4 330 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [1,0,0,1,0,0|1,0,1]=4 331 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,1,0,0|2,0,0]=4 332 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [1,0,0,1,0,0|1,0,1]=4 333 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,1,0,0|2,0,0]=4 334 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,1,0,0|2,0,0]=4 335 B7R1.2 O=C1C[C@@H](O)CN1 6351 [1,0,0,1,0,0|2,0,0]=4 336 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,1,0,0|2,0,0]=4 337 B7R1.2 O=C1C[C@@H](S)CN1 26289 [1,0,0,1,0,0|2,0,0]=4 338 B7R1.2 O=C1C[C@H](O)CN1 19064 [1,0,0,1,0,0|2,0,0]=4 339 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,1,0,0|2,0,0]=4 340 B7R1.3 BrC1CCOCC1 13108 [1,0,0,1,0,0|1,0,1]=4 341 B7R1.3 CC1CCCNC1 7705 [1,0,0,1,0,0|2,0,0]=4 342 B7R1.3 CC1CCNCC1 7707 [1,0,0,1,0,0|1,0,1]=4 343 B7R1.3 CN1CCOCC1 17627 [1,0,0,1,0,0|1,0,1]=4 344 B7R1.3 CN1CCOCC1 18300 [1,0,0,1,0,0|1,0,1]=4 345 B7R1.3 ClC1CCOCC1 36112 [1,0,0,1,0,0|1,0,1]=4 346 B7R1.3 IC1CCOCC1 44921 [1,0,0,1,0,0|1,0,1]=4 347 B7R1.3 NC1CCOCC1 22240 [1,0,0,1,0,0|1,0,1]=4 348 B7R1.3 NC1CCOCC1 26069 [1,0,0,1,0,0|1,0,1]=4 349 B7R1.3 NC1CCOCC1 9558 [1,0,0,1,0,0|1,0,1]=4 350 B7R1.3 NC1CCOCC1 9675 [1,0,0,1,0,0|1,0,1]=4 351 B7R1.3 OC1CCOCC1 10170 [1,0,0,1,0,0|1,0,1]=4 352 B7R1.4 CC1OCCC1S 9972 [1,0,0,1,0,0|1,0,1]=4 353 B7R1.6 OCCN1CCC1 34771 [1,0,0,1,0,0|1,0,1]=4 354 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [1,0,0,1,0,0|2,0,0]=4 355 B7R1.20 O=C(O)CC1CC1 19703 [1,0,0,1,0,0|0,0,0]=2 356 B7R1.14 CC1(O)CCCC1 29357 [1,0,0,1,0,0|1,0,1]=4 357 B7R1.14 O=S1(=O)CCCC1 35244 [1,0,0,1,0,0|1,0,1]=4 358 B7R1.18 CC(O)C1CCC1 16458 [1,0,0,1,0,0|1,0,1]=4 359 B7R1.18 NC(=O)C1CNC1 29374 [1,0,0,1,0,0|2,0,0]=4 360 B7R1.18 NC(=O)C1CNC1 29375 [1,0,0,1,0,0|2,0,0]=4 361 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,1,0,0|0,0,0]=2 362 B7R1.18 O=C(O)C1CCN1 19101 [1,0,0,1,0,0|1,0,0]=3 363 B7R1.18 O=C(O)C1CCN1 24713 [1,0,0,1,0,0|1,0,0]=3 364 B7R1.18 O=C(O)C1CCO1 18479 [1,0,0,1,0,0|1,0,0]=3 365 B7R1.18 O=C(O)C1CNC1 10160 [1,0,0,1,0,0|1,0,0]=3 366 B7R1.18 O=C(O)C1CNC1 30447 [1,0,0,1,0,0|1,0,0]=3 367 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [1,0,0,1,0,0|1,0,0]=3 368 B7R1.18 OB(O)C1CCC1 30320 [1,0,0,1,0,0|1,0,1]=4 369 B7R1.19 CC1(C(=O)O)CC1 16037 [0,0,0,1,1,0|0,0,0]=2 370 B7R1.19 NC1(C(=O)O)CC1 11063 [0,0,0,1,1,0|1,0,0]=3 371 B7R1.19 NC1(C(=O)O)CC1 13872 [0,0,0,1,1,0|1,0,0]=3 372 B7R1.19 NC1(C(=O)O)CC1 13873 [0,0,0,1,1,0|1,0,0]=3 373 B7R1.19 O=C(O)C1(O)CC1 12465 [0,0,0,1,1,0|1,0,0]=3 374 B9R1.1 CCN1CCC(=O)CC1 6784 [0,0,0,1,0,1|2,0,0]=4 375 B9R1.1 O=C1CCC(CO)CC1 20341 [0,0,0,1,0,1|2,0,0]=4 376 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 18730 [0,0,0,1,0,1|1,0,0]=3 377 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 18731 [0,0,0,1,0,1|1,0,0]=3 378 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 18392 [0,0,0,1,0,1|2,0,0]=4 379 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 21927 [0,0,0,1,0,1|2,0,0]=4 380 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 10982 [0,0,0,1,0,1|2,0,0]=4 381 B9R1.35 O=C(O)[C@@H]1C[C@@H](S)CN1 26320 [0,0,0,1,0,1|2,0,0]=4 382 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 18395 [0,0,0,1,0,1|2,0,0]=4 383 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 12571 [0,0,0,1,0,1|2,0,0]=4 384 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 26283 [0,0,0,1,0,1|2,0,0]=4 385 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 12607 [0,0,0,1,0,1|2,0,0]=4 386 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 19691 [0,0,0,1,0,1|2,0,0]=4 387 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 8292 [0,0,0,1,0,1|2,0,0]=4 388 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 13973 [0,0,0,1,0,1|2,0,0]=4 389 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 9966 [0,0,0,1,0,1|2,0,0]=4 390 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,0,0,1,0,1|1,0,1]=4 391 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [0,0,0,1,0,1|1,0,1]=4 392 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,0,0,1,0,1|1,0,1]=4 393 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [0,0,0,1,0,1|1,0,1]=4 394 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,0,0,1,0,1|1,0,1]=4 395 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [0,0,0,1,0,1|1,0,1]=4 396 B9R1.49 CN1CCCC(=O)CC1 2442 [0,0,0,1,0,1|2,0,0]=4 397 B9R1.49 CN1CCCC(=O)CC1 2443 [0,0,0,1,0,1|2,0,0]=4 398 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O 23256 [0,1,0,1,0,0|1,0,0]=3 399 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 19520 [0,1,0,1,0,0|1,0,0]=3 400 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 23258 [0,1,0,1,0,0|1,0,0]=3 401 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 23259 [0,1,0,1,0,0|1,0,0]=3 402 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 27193 [0,1,0,1,0,0|1,0,0]=3 403 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O 23257 [0,1,0,1,0,0|1,0,0]=3 404 B9R1.13 O=C(Cl)OC1CCCC1 25250 [0,1,0,1,0,0|2,0,0]=4 405 B9R1.13 O=C(O)CC1C=CCC1 31950 [0,1,0,1,0,0|0,0,1]=3 406 B9R1.13 O=C(O)CC1CCCO1 15380 [0,1,0,1,0,0|0,0,0]=2 407 B9R1.13 O=C(O)C[C@@H]1CCCN1 15697 [0,1,0,1,0,0|0,0,0]=2 408 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 20488 [0,1,0,1,0,0|1,0,0]=3 409 B9R1.22 O=C1C[C@H](O)[C@H](CO)O1 20491 [0,1,0,1,0,0|1,0,0]=3 410 B9R1.34 CC1CC(=O)CC(=O)C1 14279 [0,1,0,1,0,0|1,0,1]=4 411 B9R1.34 CC1CC(=O)CC(C)C1 35048 [0,1,0,1,0,0|1,0,0]=3 412 B9R1.66 CC1(C)CC(=O)CCO1 24423 [0,1,0,1,0,0|2,0,0]=4 413 B9R1.66 CC1(C)CCCC(=O)C1 27316 [0,1,0,1,0,0|1,0,0]=3 414 B9R2.39 OC1CC2CCC1C2 21607 [0,0,0,2,0,0|1,0,1]=4 415 B9R2.39 O[C@@H]1C[C@H]2CC[C@@H]1C2 21608 [0,0,0,2,0,0|1,0,1]=4 416 B9R2.110 OC12CCC(CC1)C2 21609 [0,0,0,2,0,0|1,0,1]=4 417 B9R2.139 O=C1CCC2(CC2)N1 25552 [0,0,0,2,0,0|2,0,0]=4 418 B9R2.25 O=C1OC(=O)C2CC12 18320 [0,0,0,2,0,0|1,0,1]=4 419 B5R0.5 CC(=O)C(=O)O 18177 [1,0,0,0,1,0|1,0,1]=4 420 B5R0.5 CC(=O)C(C)Br 12679 [1,0,0,0,1,0|2,0,0]=4 421 B5R0.5 CC(Br)C(=O)Cl 35707 [1,0,0,0,1,0|2,0,0]=4 422 B5R0.5 CC(C)B(O)O 7987 [1,0,0,0,1,0|1,0,1]=4 423 B5R0.5 CC(C)C(=O)Cl 18648 [1,0,0,0,1,0|1,0,0]=3 424 B5R0.5 CC(C)C(C)O 32297 [1,0,0,0,1,0|1,0,1]=4 425 B5R0.5 CC(C)C(N)=O 21345 [1,0,0,0,1,0|1,0,0]=3 426 B5R0.5 CC(Cl)C(=O)O 5746 [1,0,0,0,1,0|1,0,0]=3 427 B5R0.5 CC(F)C(=O)O 13698 [1,0,0,0,1,0|1,0,0]=3 428 B5R0.5 CC(N)C(=O)O 11009 [1,0,0,0,1,0|1,0,0]=3 429 B5R0.5 CC(O)C(=O)O 30331 [1,0,0,0,1,0|1,0,0]=3 430 B5R0.5 CC(O)C(=O)[O-] 20459 [1,0,0,0,1,0|1,0,1]=4 431 B5R0.5 CN(C)C(=O)Cl 29326 [1,0,0,0,1,0|2,0,0]=4 432 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,0,0,0,1,0|1,0,0]=3 433 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,0,0,0,1,0|1,0,0]=3 434 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,0,0,0,1,0|1,0,0]=3 435 B5R0.5 C[C@@H](N)C(N)=O 12667 [1,0,0,0,1,0|2,0,0]=4 436 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,0,0,0,1,0|1,0,0]=3 437 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,0,0,0,1,0|1,0,0]=3 438 B5R0.5 C[C@H](N)C(=O)O 12862 [1,0,0,0,1,0|1,0,0]=3 439 B5R0.5 C[C@H](N)C(N)=O 5715 [1,0,0,0,1,0|2,0,0]=4 440 B5R0.5 C[C@H](O)C(=O)O 26021 [1,0,0,0,1,0|1,0,0]=3 441 B5R0.5 O=C(O)C(F)F 12637 [1,0,0,0,1,0|2,0,0]=4 442 B5R0.5 [*]C(=O)[C@H](C)N 24898 [1,0,0,0,1,0|2,0,0]=4