0 B8R0.8 CCCCC(Br)C(=O)O 004238 [0,0,0,0,0,0|2,0,0]=2 1 B8R0.8 CCCCC(C)C(=O)O 038355 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.8 CCCCC(N)C(=O)O 045400 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.8 CCCCC(O)C(=O)O 013596 [0,0,0,0,0,0|2,0,0]=2 4 B8R0.8 CCCC[C@@H](N)C(=O)O 236958 [0,0,0,0,0,0|1,0,0]=1 5 B8R0.8 CCCC[C@H](N)C(=O)O M03242 [0,0,0,0,0,0|1,0,0]=1 6 B8R0.8 CSCCC(N)C(=O)O 209039 [0,0,0,0,0,0|0,0,0]=0 7 B8R0.8 CSCC[C@H](N)C(=O)O M02939 [0,0,0,0,0,0|0,0,0]=0 8 B8R0.8 CSCC[C@H](N)C(=O)O M02945 [0,0,0,0,0,0|0,0,0]=0 9 B8R0.8 NCCCC(N)C(=O)O 364183 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.4 C#CCCCC(=O)O 145705 [1,0,0,0,0,0|1,0,1]=3 11 B7R0.4 C=CCCCC(=O)O 200742 [1,0,0,0,0,0|1,0,1]=3 12 B7R0.4 C=CCNCC(=O)O 040171 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.4 CC(=O)CCCC#N 095045 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.4 CC(=O)CCCCCl 240931 [1,0,0,0,0,0|3,0,0]=4 15 B7R0.4 CCCC#CC(=O)O 145700 [1,0,0,0,0,0|1,0,2]=4 16 B7R0.4 CCCCCB(O)O 208660 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.4 CCCCCC(=O)Cl 099325 [1,0,0,0,0,0|2,0,0]=3 18 B7R0.4 CCCCCC(=O)O 066626 [1,0,0,0,0,0|1,0,0]=2 19 B7R0.4 CCCCCC(C)=O 104307 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.4 CCCCCC(C)O 235688 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.4 CCCCC[N+](=O)[O-] 106183 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.4 CCCCNC(C)=O 103568 [1,0,0,0,0,0|3,0,0]=4 23 B7R0.4 CCCCOC(C)=O 098991 [1,0,0,0,0,0|3,0,0]=4 24 B7R0.4 CCCCOC(C)=O 102158 [1,0,0,0,0,0|3,0,0]=4 25 B7R0.4 CCCSCC(=O)O 311047 [1,0,0,0,0,0|2,0,0]=3 26 B7R0.4 CCC\C=C\C(=O)O 002797 [1,0,0,0,0,0|1,0,2]=4 27 B7R0.4 COCCOC(=O)Cl 153600 [1,0,0,0,0,0|2,1,0]=4 28 B7R0.4 NCCCCC(=O)O 226047 [1,0,0,0,0,0|2,0,0]=3 29 B7R0.4 NCCOCC(=O)O 046334 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.4 O=C(Cl)CCCCBr 018324 [1,0,0,0,0,0|3,0,0]=4 31 B7R0.4 O=C(Cl)CCCCCl 013899 [1,0,0,0,0,0|3,0,0]=4 32 B7R0.4 O=C(O)CCCCBr 075266 [1,0,0,0,0,0|2,0,0]=3 33 B7R0.5 C=CCC(C)C(=O)O 239804 [1,0,0,0,0,0|1,0,2]=4 34 B7R0.5 C=CC[C@@H](N)C(=O)O 218874 [1,0,0,0,0,0|0,0,2]=3 35 B7R0.5 C=CC[C@H](N)C(=O)O 062238 [1,0,0,0,0,0|0,0,2]=3 36 B7R0.5 CCCC(=O)C(C)=O 099591 [1,0,0,0,0,0|2,0,1]=4 37 B7R0.5 CCCC(Br)C(=O)O 114500 [1,0,0,0,0,0|1,0,0]=2 38 B7R0.5 CCCC(C)C(=O)Cl 014675 [1,0,0,0,0,0|2,0,0]=3 39 B7R0.5 CCCC(C)C(=O)O 239960 [1,0,0,0,0,0|1,0,0]=2 40 B7R0.5 CCCC(C)C(N)=O 103248 [1,0,0,0,0,0|2,0,0]=3 41 B7R0.5 CCCC(N)C(=O)O 044733 [1,0,0,0,0,0|0,0,0]=1 42 B7R0.5 CCC[C@@H](N)C(=O)O 044736 [1,0,0,0,0,0|0,0,0]=1 43 B7R0.5 CCC[C@H](N)C(=O)O 036432 [1,0,0,0,0,0|0,0,0]=1 44 B7R0.5 CC\C=C(/C)C(=O)O 002778 [1,0,0,0,0,0|1,0,2]=4 45 B7R0.5 CC\C=C(/C)C(=O)O 102663 [1,0,0,0,0,0|1,0,2]=4 46 B7R0.5 COC[C@@H](N)C(=O)O 079034 [1,0,0,0,0,0|0,1,0]=2 47 B7R0.5 COC[C@H](N)C(=O)O 093724 [1,0,0,0,0,0|0,1,0]=2 48 B7R0.5 CSC[C@H](N)C(=O)O 045340 [1,0,0,0,0,0|0,0,0]=1 49 B7R0.5 NCC[C@H](N)C(=O)O 493318 [1,0,0,0,0,0|1,0,0]=2 50 B7R0.5 NCC[C@H](O)C(=O)O 011347 [1,0,0,0,0,0|2,0,0]=3 51 B7R0.5 N[C@@H](CCO)C(=O)O 040037 [1,0,0,0,0,0|0,1,0]=2 52 B9R0.7 CS(=O)CCC(N)C(=O)O 003117 [0,1,0,0,0,0|0,0,1]=2 53 B9R0.7 NC(=O)CCC(N)C(=O)O 093746 [0,1,0,0,0,0|2,0,0]=3 54 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M02933 [0,1,0,0,0,0|2,0,0]=3 55 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M02960 [0,1,0,0,0,0|2,0,0]=3 56 B9R0.7 NC(=O)SC[C@H](N)C(=O)O 475323 [0,1,0,0,0,0|3,0,0]=4 57 B9R0.7 NC(CCC(=O)O)C(=O)O 223776 [0,1,0,0,0,0|2,0,0]=3 58 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 103995 [0,1,0,0,0,0|2,0,0]=3 59 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 226008 [0,1,0,0,0,0|2,0,0]=3 60 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O M02979 [0,1,0,0,0,0|2,0,0]=3 61 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O M03872 [0,1,0,0,0,0|2,0,0]=3 62 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)O 098770 [0,1,0,0,0,0|2,0,0]=3 63 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 040145 [0,1,0,0,0,0|2,0,0]=3 64 B9R0.7 N[C@H](CCC(=O)O)C(=O)O M02964 [0,1,0,0,0,0|2,0,0]=3 65 B9R0.8 CCCCC(Br)C(=O)OC BR1274 [0,1,0,0,0,0|2,0,0]=3 66 B9R0.8 CCCCC(N)C(=O)OC 226410 [0,1,0,0,0,0|1,0,0]=2 67 B9R0.8 COC(=O)C(N)CCSC 003824 [0,1,0,0,0,0|0,0,0]=1 68 B9R0.13 CCCCC(CC)C(=O)Cl 099037 [0,1,0,0,0,0|3,0,0]=4 69 B9R0.13 CCCCC(CC)C(=O)O 358263 [0,1,0,0,0,0|2,0,0]=3 70 B9R0.13 CCCCC(CC)C(=O)[O-] 098870 [0,1,0,0,0,0|2,0,1]=4 71 B9R0.13 CCCCC(CC)C(=O)[O-] 099580 [0,1,0,0,0,0|2,0,1]=4 72 B9R0.13 CCCCC(CC)C(=O)[O-] 106096 [0,1,0,0,0,0|2,0,1]=4 73 B9R0.42 COC(=O)CC(N)C(=O)O 364234 [0,1,0,0,0,0|0,1,1]=3 74 B9R0.47 CCCCCC(C)C(=O)O 002772 [0,1,0,0,0,0|2,0,0]=3 75 B9R0.47 NCCCC[C@H](N)C(=O)O 044909 [0,1,0,0,0,0|1,0,0]=2 76 B9R0.47 NCCCC[C@H](N)C(=O)O M03093 [0,1,0,0,0,0|1,0,0]=2 77 B9R0.51 CCCCC(F)(F)C(=O)O 035964 [0,1,0,0,0,0|2,0,0]=3 78 B9R1.5 NC1CCCCNC1=O 011374 [0,0,0,1,0,0|2,0,0]=3 79 B9R1.5 N[C@@H]1CCCCNC1=O 034333 [0,0,0,1,0,0|2,0,0]=3 80 B9R1.5 N[C@H]1CCCCNC1=O 011373 [0,0,0,1,0,0|2,0,0]=3 81 B9R1.6 CC(=O)C1CCCCC1 045203 [0,0,0,1,0,0|3,0,0]=4 82 B9R1.6 NC(=O)C1CCCCC1 094742 [0,0,0,1,0,0|3,0,0]=4 83 B9R1.6 NC(=O)C1CCCCN1 044306 [0,0,0,1,0,0|2,0,0]=3 84 B9R1.6 NC(=O)C1CCNCC1 037366 [0,0,0,1,0,0|3,0,0]=4 85 B9R1.6 NC(=O)C1CCOCC1 068765 [0,0,0,1,0,0|2,1,0]=4 86 B9R1.6 O=C(Cl)C1CCCCC1 099402 [0,0,0,1,0,0|3,0,0]=4 87 B9R1.6 O=C(O)C1=CCNCC1 041827 [0,0,0,1,0,0|2,0,1]=4 88 B9R1.6 O=C(O)C1CC=CCC1 011329 [0,0,0,1,0,0|2,0,1]=4 89 B9R1.6 O=C(O)C1CCCCC1 079483 [0,0,0,1,0,0|2,0,0]=3 90 B9R1.6 O=C(O)C1CCCCN1 024932 [0,0,0,1,0,0|1,0,0]=2 91 B9R1.6 O=C(O)C1CCCCN1 321687 [0,0,0,1,0,0|1,0,0]=2 92 B9R1.6 O=C(O)C1CCCNC1 013177 [0,0,0,1,0,0|3,0,0]=4 93 B9R1.6 O=C(O)C1CCCOC1 091939 [0,0,0,1,0,0|3,0,0]=4 94 B9R1.6 O=C(O)C1CCNCC1 009837 [0,0,0,1,0,0|2,0,0]=3 95 B9R1.6 O=C(O)C1CCOCC1 043853 [0,0,0,1,0,0|1,1,0]=3 96 B9R1.6 O=C(O)C1CNCCN1 019229 [0,0,0,1,0,0|2,0,0]=3 97 B9R1.6 O=C(O)C1CSCCN1 066389 [0,0,0,1,0,0|2,0,0]=3 98 B9R1.6 O=C(O)[C@@H]1CCCCN1 040065 [0,0,0,1,0,0|1,0,0]=2 99 B9R1.6 O=C(O)[C@@H]1CCCNC1 034461 [0,0,0,1,0,0|3,0,0]=4 100 B9R1.6 O=C(O)[C@@H]1CNCCN1 077806 [0,0,0,1,0,0|2,0,0]=3 101 B9R1.6 O=C(O)[C@@H]1CNCCN1 093780 [0,0,0,1,0,0|2,0,0]=3 102 B9R1.6 O=C(O)[C@H]1CCCCN1 034512 [0,0,0,1,0,0|1,0,0]=2 103 B9R1.35 O=C1CCC(C(=O)O)C1 022952 [0,0,0,1,0,0|3,0,0]=4 104 B9R1.35 O=C1CCC(C(=O)O)N1 214708 [0,0,0,1,0,0|2,0,0]=3 105 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M03204 [0,0,0,1,0,0|2,0,0]=3 106 B9R1.35 O=C1CC[C@H](C(=O)O)N1 044639 [0,0,0,1,0,0|2,0,0]=3 107 B9R1.69 NC1CCC(=O)NC1=O 078697 [0,0,0,1,0,0|3,0,0]=4 108 B9R1.163 NC1(C(=O)O)CCCC1 044737 [0,0,0,1,0,0|1,0,0]=2 109 B9R1.163 O=C(O)C1(O)CCCC1 025042 [0,0,0,1,0,0|2,0,0]=3 110 B6R0.1 C=CC(O)CCC 241561 [2,0,0,0,0,0|2,0,0]=4 111 B6R0.1 CCCC(C)C=O 520881 [2,0,0,0,0,0|1,0,0]=3 112 B6R0.1 CCCC(O)CO 242929 [2,0,0,0,0,0|1,0,1]=4 113 B6R0.4 C#CCCC(=O)O 164204 [2,0,0,0,0,0|0,0,2]=4 114 B6R0.4 C(CC)=CC(=O)O 001396 [2,0,0,0,0,0|0,0,2]=4 115 B6R0.4 C=CCCC(=O)O 002777 [2,0,0,0,0,0|0,0,2]=4 116 B6R0.4 CC(=O)CCCCl 326218 [2,0,0,0,0,0|2,0,0]=4 117 B6R0.4 CC(=O)CCCO 093373 [2,0,0,0,0,0|1,1,0]=4 118 B6R0.4 CC(=O)NCCS 106473 [2,0,0,0,0,0|2,0,0]=4 119 B6R0.4 CCC#CC(=O)O 164200 [2,0,0,0,0,0|0,0,2]=4 120 B6R0.4 CCCCB(O)O 010773 [2,0,0,0,0,0|1,0,1]=4 121 B6R0.4 CCCCC(=O)Cl 099590 [2,0,0,0,0,0|1,0,0]=3 122 B6R0.4 CCCCC(=O)O 066625 [2,0,0,0,0,0|0,0,0]=2 123 B6R0.4 CCCCC(C)=O 098350 [2,0,0,0,0,0|1,0,0]=3 124 B6R0.4 CCCCC(C)N 214315 [2,0,0,0,0,0|1,0,1]=4 125 B6R0.4 CCCCC(N)=O 176500 [2,0,0,0,0,0|1,0,0]=3 126 B6R0.4 CCCC[C@@H](C)O 036116 [2,0,0,0,0,0|1,0,1]=4 127 B6R0.4 CCCNC(C)=O 099232 [2,0,0,0,0,0|2,0,0]=4 128 B6R0.4 CCCOC(C)=O 104128 [2,0,0,0,0,0|2,0,0]=4 129 B6R0.4 CCOCC(=O)O 461062 [2,0,0,0,0,0|1,0,0]=3 130 B6R0.4 CCSCC(=O)O 001760 [2,0,0,0,0,0|1,0,0]=3 131 B6R0.4 COCCC(=O)Cl 014676 [2,0,0,0,0,0|1,1,0]=4 132 B6R0.4 COCCC(=O)O 091199 [2,0,0,0,0,0|0,1,0]=3 133 B6R0.4 COCCC(N)=O 091205 [2,0,0,0,0,0|0,1,1]=4 134 B6R0.4 CSCCC(=O)O 013666 [2,0,0,0,0,0|0,0,0]=2 135 B6R0.4 NCCCC(=O)O 005047 [2,0,0,0,0,0|1,0,0]=3 136 B6R0.4 O=C(Cl)CCCBr 001349 [2,0,0,0,0,0|2,0,0]=4 137 B6R0.4 O=C(Cl)CCCCl 099540 [2,0,0,0,0,0|2,0,0]=4 138 B6R0.4 O=C(O)CCCBr 043390 [2,0,0,0,0,0|1,0,0]=3 139 B6R0.4 O=CCCC(=O)O 103323 [2,0,0,0,0,0|0,1,1]=4 140 B6R0.6 CCCCCC=O 094968 [2,0,0,0,0,0|1,0,0]=3 141 B6R0.6 CCCCCCO 349294 [2,0,0,0,0,0|1,0,1]=4 142 B6R0.6 CCCCNC=O 103559 [2,0,0,0,0,0|2,0,0]=4 143 B6R0.6 CNCCCCO 239842 [2,0,0,0,0,0|1,0,1]=4 144 B6R0.6 COCCCCO 236682 [2,0,0,0,0,0|0,1,1]=4 145 B6R0.6 CSCCCCO 035889 [2,0,0,0,0,0|0,0,1]=3 146 B6R0.6 O=CCCCCCl 238851 [2,0,0,0,0,0|2,0,0]=4 147 B6R0.3 CC(CN)C(=O)O 226386 [2,0,0,0,0,0|2,0,0]=4 148 B6R0.3 CCC(Br)C(=O)Br 241269 [2,0,0,0,0,0|2,0,0]=4 149 B6R0.3 CCC(Br)C(=O)O 242857 [2,0,0,0,0,0|1,0,0]=3 150 B6R0.3 CCC(C)C(=O)Cl 102938 [2,0,0,0,0,0|2,0,0]=4 151 B6R0.3 CCC(C)C(=O)O 155900 [2,0,0,0,0,0|1,0,0]=3 152 B6R0.3 CCC(C)C(N)=O 102996 [2,0,0,0,0,0|2,0,0]=4 153 B6R0.3 CCC(N)C(=O)O M01290 [2,0,0,0,0,0|0,0,0]=2 154 B6R0.3 CC[C@@H](N)C(=O)O 044880 [2,0,0,0,0,0|0,0,0]=2 155 B6R0.3 CC[C@H](N)C(=O)O 024718 [2,0,0,0,0,0|0,0,0]=2 156 B6R0.3 CNC(C)C(=O)O 075290 [2,0,0,0,0,0|2,0,0]=4 157 B6R0.3 CN[C@@H](C)C(=O)O 075289 [2,0,0,0,0,0|2,0,0]=4 158 B6R0.3 CN[C@H](C)C(=O)O 075291 [2,0,0,0,0,0|2,0,0]=4 159 B6R0.3 C[C@@H](CN)C(=O)O 215235 [2,0,0,0,0,0|2,0,0]=4 160 B6R0.3 NC(=O)[C@@H](N)CO 217138 [2,0,0,0,0,0|1,1,0]=4 161 B6R0.3 NC(CO)C(=O)O 093750 [2,0,0,0,0,0|0,1,0]=3 162 B6R0.3 NC(CS)C(=O)O 241173 [2,0,0,0,0,0|0,0,0]=2 163 B6R0.3 NC[C@H](O)C(=O)O 222535 [2,0,0,0,0,0|2,0,0]=4 164 B6R0.3 N[C@@H](CO)C(=O)O 043859 [2,0,0,0,0,0|0,1,0]=3 165 B6R0.3 N[C@@H](CS)C(=O)O 093727 [2,0,0,0,0,0|0,0,0]=2 166 B6R0.3 N[C@@H](CS)C(=O)O 102087 [2,0,0,0,0,0|0,0,0]=2 167 B6R0.3 N[C@@H](CS)C(=O)O 318726 [2,0,0,0,0,0|0,0,0]=2 168 B6R0.3 N[C@@H](CS)C(=O)O M03086 [2,0,0,0,0,0|0,0,0]=2 169 B6R0.3 N[C@H](CO)C(=O)O 011887 [2,0,0,0,0,0|0,1,0]=3 170 B6R0.3 N[C@H](CS)C(=O)O 036386 [2,0,0,0,0,0|0,0,0]=2 171 B6R0.3 N[C@H](CS)C(=O)O 049424 [2,0,0,0,0,0|0,0,0]=2 172 B6R0.3 O=C(O)C(Br)CBr 077984 [2,0,0,0,0,0|2,0,0]=4 173 B6R0.3 O=C(O)C(O)CO 143500 [2,0,0,0,0,0|1,1,0]=4 174 B8R0.11 CCCCC(C=O)CC 106312 [1,1,0,0,0,0|2,0,0]=4 175 B8R0.7 C#CCCCCC(=O)O 208727 [1,1,0,0,0,0|1,0,1]=4 176 B8R0.7 C=CCCCCC(=O)O 200743 [1,1,0,0,0,0|1,0,1]=4 177 B8R0.7 CCCCCCC(=O)Cl 102978 [1,1,0,0,0,0|2,0,0]=4 178 B8R0.7 CCCCCCC(=O)O 066627 [1,1,0,0,0,0|1,0,0]=3 179 B8R0.7 CCCCCCC(C)=O 242815 [1,1,0,0,0,0|2,0,0]=4 180 B8R0.7 CCCCCOC(=O)Cl 544334 [1,1,0,0,0,0|2,0,0]=4 181 B8R0.7 CCCCSCC(=O)O 351418 [1,1,0,0,0,0|1,0,0]=3 182 B8R0.7 COCCOCC(=O)O 329057 [1,1,0,0,0,0|0,1,0]=3 183 B8R0.7 COCCSCC(=O)O 351521 [1,1,0,0,0,0|0,1,0]=3 184 B8R0.7 NC(=O)CCCCCBr 002966 [1,1,0,0,0,0|2,0,0]=4 185 B8R0.7 NCCCCCC(=O)O 103200 [1,1,0,0,0,0|1,0,0]=3 186 B8R0.7 O=C(Cl)CCCCCBr 003076 [1,1,0,0,0,0|2,0,0]=4 187 B8R0.7 O=C(O)CCCCCBr 002967 [1,1,0,0,0,0|1,0,0]=3 188 B8R0.28 CC(=O)CCCC(=O)O 208771 [1,1,0,0,0,0|1,0,0]=3 189 B8R0.28 CC(=O)CCCC(C)C 242651 [1,1,0,0,0,0|2,0,0]=4 190 B8R0.28 CC(=O)NCCC(=O)O 208784 [1,1,0,0,0,0|2,0,0]=4 191 B8R0.28 CC(=O)SCCC(=O)O 104707 [1,1,0,0,0,0|2,0,0]=4 192 B8R0.28 CC(C)CCCC(=O)O 002773 [1,1,0,0,0,0|1,0,0]=3 193 B8R0.28 CC(C)CSCC(=O)O 042364 [1,1,0,0,0,0|2,0,0]=4 194 B8R0.28 CN(C)CCCC(=O)O 236794 [1,1,0,0,0,0|1,0,0]=3 195 B8R0.28 O=C(O)CCCC(=O)O 143400 [1,1,0,0,0,0|2,0,0]=4 196 B8R0.2 CCC(C)C(N)C(=O)O 390253 [1,1,0,0,0,0|0,0,0]=2 197 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M03002 [1,1,0,0,0,0|0,0,0]=2 198 B8R0.23 CC(=O)CC(C)C(=O)O 066644 [1,1,0,0,0,0|1,0,1]=4 199 B8R0.23 CC(C)CC(N)C(=O)O 080309 [1,1,0,0,0,0|0,0,0]=2 200 B8R0.23 CC(C)CC(N)C(=O)O 235900 [1,1,0,0,0,0|0,0,0]=2 201 B8R0.23 CC(C)CC(O)C(=O)O 320241 [1,1,0,0,0,0|1,0,0]=3 202 B8R0.23 CC(C)C[C@@H](N)C(=O)O 043443 [1,1,0,0,0,0|0,0,0]=2 203 B8R0.23 CC(C)C[C@H](N)C(=O)O 102086 [1,1,0,0,0,0|0,0,0]=2 204 B8R0.23 CC(C)C[C@H](N)C(=O)O M03060 [1,1,0,0,0,0|0,0,0]=2 205 B8R0.23 CC(C)C[C@H](N)C(N)=O 224383 [1,1,0,0,0,0|1,0,0]=3 206 B8R0.23 CC(C)C[C@H](O)C(=O)O 233788 [1,1,0,0,0,0|1,0,0]=3 207 B8R0.23 CS(=O)C[C@H](N)C(=O)O 226042 [1,1,0,0,0,0|0,0,1]=3 208 B8R0.23 NC(=O)C[C@H](N)C(=O)O 236717 [1,1,0,0,0,0|0,1,1]=4 209 B8R0.23 NC(=O)C[C@H](N)C(=O)O M02998 [1,1,0,0,0,0|0,1,1]=4 210 B8R0.23 NC(CC(=O)O)C(=O)O 237050 [1,1,0,0,0,0|0,1,1]=4 211 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 102085 [1,1,0,0,0,0|0,1,1]=4 212 B8R0.23 N[C@@H](CC(=O)O)C(=O)O M03000 [1,1,0,0,0,0|0,1,1]=4 213 B8R0.23 N[C@H](CC(=O)O)C(=O)O 040077 [1,1,0,0,0,0|0,1,1]=4 214 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O M02980 [0,2,0,0,0,0|2,0,0]=4 215 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O 011755 [0,2,0,0,0,0|2,0,0]=4 216 B10R0.82 COC(=O)CC[C@H](N)C(=O)O M02973 [0,2,0,0,0,0|0,1,0]=3 217 B10R0.92 CC(C)(C)OC[C@H](N)C(=O)O M03139 [0,2,0,0,0,0|2,0,0]=4 218 B10R0.92 CP(=O)(O)CCC(N)C(=O)[O-] 044851 [0,2,0,0,0,0|1,0,1]=4 219 B10R0.92 CS(=O)(=O)CCC(N)C(=O)O 374696 [0,2,0,0,0,0|0,0,1]=3 220 B10R0.92 NC(CCC(F)(F)F)C(=O)O 001556 [0,2,0,0,0,0|2,0,0]=4 221 B10R0.19 CCCCC(Br)C(=O)OCC 463320 [0,2,0,0,0,0|2,0,0]=4 222 B10R0.19 CCCCC(O)C(=O)OCC 103606 [0,2,0,0,0,0|2,0,0]=4 223 B10R0.19 CCOC(=O)C(N)CCSC 003823 [0,2,0,0,0,0|0,0,0]=2 224 B10R0.46 COC(=O)C[C@H](N)C(=O)OC M03013 [0,2,0,0,0,0|0,1,1]=4 225 B10R0.85 CCCCC(CC)C(=O)OC 103196 [0,2,0,0,0,0|2,0,0]=4 226 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O 195888 [0,2,0,0,0,0|1,0,1]=4 227 B10R0.75 CCCCCCC(N)C(=O)O 223120 [0,2,0,0,0,0|1,0,0]=3 228 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O 048076 [0,2,0,0,0,0|1,0,1]=4 229 B8R1.2 O=CC1CCCCC1 050618 [1,0,0,1,0,0|2,0,0]=4 230 B8R1.2 O=CC1CCOCC1 065305 [1,0,0,1,0,0|1,1,0]=4 231 B8R1.2 OCC1CCCCN1 078983 [1,0,0,1,0,0|1,0,1]=4 232 B8R1.2 OC[C@@H]1CCCCN1 230468 [1,0,0,1,0,0|1,0,1]=4 233 B8R1.2 OC[C@H]1CCCCN1 230469 [1,0,0,1,0,0|1,0,1]=4 234 B8R1.5 CC1CCCCC1=O 463405 [1,0,0,1,0,0|2,0,0]=4 235 B8R1.5 NC1CCCCC1O 103700 [1,0,0,1,0,0|1,0,1]=4 236 B8R1.5 NC1CCCNC1=O 075567 [1,0,0,1,0,0|2,0,0]=4 237 B8R1.5 N[C@@H]1CCCC[C@H]1O 093763 [1,0,0,1,0,0|1,0,1]=4 238 B8R1.5 N[C@@H]1CCCC[C@H]1O 095334 [1,0,0,1,0,0|1,0,1]=4 239 B8R1.5 N[C@@H]1CCCC[C@H]1O 237909 [1,0,0,1,0,0|1,0,1]=4 240 B8R1.5 N[C@H]1CCCC[C@@H]1O 078037 [1,0,0,1,0,0|1,0,1]=4 241 B8R1.5 N[C@H]1CCCC[C@H]1O 077826 [1,0,0,1,0,0|1,0,1]=4 242 B8R1.5 O=C1CCCCC1Cl 235014 [1,0,0,1,0,0|2,0,0]=4 243 B8R1.50 CN1CCC(Br)C1=O 067528 [1,0,0,1,0,0|2,0,0]=4 244 B8R1.50 CN1CCC(N)C1=O 048205 [1,0,0,1,0,0|1,0,0]=3 245 B8R1.52 NC1(CO)CCCC1 234227 [1,0,0,1,0,0|1,0,1]=4 246 B8R1.4 O=C1CCCC(=O)O1 044731 [1,0,0,1,0,0|2,0,0]=4 247 B8R1.7 NC(=O)C1CCCC1 440626 [1,0,0,1,0,0|2,0,0]=4 248 B8R1.7 O=C(Cl)C1CCCC1 050562 [1,0,0,1,0,0|2,0,0]=4 249 B8R1.7 O=C(O)C1CC=CC1 011660 [1,0,0,1,0,0|1,0,1]=4 250 B8R1.7 O=C(O)C1CCCC1 094575 [1,0,0,1,0,0|1,0,0]=3 251 B8R1.7 O=C(O)C1CCCN1 M02942 [1,0,0,1,0,0|2,0,0]=4 252 B8R1.7 O=C(O)C1CCCO1 225736 [1,0,0,1,0,0|2,0,0]=4 253 B8R1.7 O=C(O)C1CCNC1 093908 [1,0,0,1,0,0|1,0,0]=3 254 B8R1.7 O=C(O)C1CCOC1 034484 [1,0,0,1,0,0|0,1,0]=3 255 B8R1.7 O=C(O)[C@@H]1CCCN1 M02947 [1,0,0,1,0,0|2,0,0]=4 256 B8R1.7 O=C(O)[C@@H]1CCCO1 093764 [1,0,0,1,0,0|2,0,0]=4 257 B8R1.7 O=C(O)[C@@H]1CCNC1 093911 [1,0,0,1,0,0|1,0,0]=3 258 B8R1.7 O=C(O)[C@@H]1CSCN1 036413 [1,0,0,1,0,0|1,0,0]=3 259 B8R1.7 O=C(O)[C@H]1CCCN1 011849 [1,0,0,1,0,0|2,0,0]=4 260 B8R1.7 O=C(O)[C@H]1CSCN1 226021 [1,0,0,1,0,0|1,0,0]=3 261 B8R1.35 O=C(O)CCC1CC1 011665 [1,0,0,1,0,0|1,0,0]=3 262 B8R1.54 N[C@@H](C(=O)O)C1CC1 332550 [1,0,0,1,0,0|0,0,0]=2 263 B8R1.54 N[C@H](C(=O)O)C1CC1 040025 [1,0,0,1,0,0|0,0,0]=2 264 B8R1.78 CC1(C(=O)O)COC1 042959 [1,0,0,1,0,0|1,1,0]=4 265 B8R1.78 NC1(C(=O)O)CCC1 066472 [1,0,0,1,0,0|0,0,0]=2 266 B8R1.78 O=C(O)C1(O)CCC1 066501 [1,0,0,1,0,0|1,0,0]=3 267 B10R1.18 O=C(O)CC1CCCCC1 208902 [0,0,0,1,0,1|2,0,0]=4 268 B10R1.18 O=C(O)CC1CCOCC1 011896 [0,0,0,1,0,1|1,1,0]=4 269 B10R1.61 N[C@@H]1CCCC[C@H]1C(=O)O 103725 [0,0,0,1,0,1|1,0,0]=3 270 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 217145 [0,1,0,1,0,0|1,0,0]=3 271 B10R1.23 N[C@H](C(=O)O)C1CCCC1 036380 [0,1,0,1,0,0|1,0,0]=3 272 B10R1.13 CC1CCC(C(=O)O)CC1 402569 [0,1,0,1,0,0|2,0,0]=4 273 B10R1.13 CN1CCC(C(=O)O)CC1 009864 [0,1,0,1,0,0|2,0,0]=4 274 B10R1.13 CN1CCC(C(=O)O)CC1 066347 [0,1,0,1,0,0|2,0,0]=4 275 B10R1.13 C[C@H]1CC[C@H](C(=O)O)CC1 218968 [0,1,0,1,0,0|2,0,0]=4 276 B10R1.13 NC1CCC(C(=O)O)CC1 013927 [0,1,0,1,0,0|2,0,0]=4 277 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 047831 [0,1,0,1,0,0|2,0,0]=4 278 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 036671 [0,1,0,1,0,0|2,0,0]=4 279 B10R1.13 O=C(O)C1CCC(O)CC1 066493 [0,1,0,1,0,0|2,0,0]=4 280 B10R1.13 O=C(O)[C@H]1CC[C@@H](O)CC1 053323 [0,1,0,1,0,0|2,0,0]=4 281 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 242212 [0,1,0,1,0,0|2,0,0]=4 282 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 076841 [0,1,0,1,0,0|2,0,0]=4 283 B10R1.15 COC(=O)C1CCCCC1 024556 [0,1,0,1,0,0|2,0,0]=4 284 B10R1.15 COC(=O)C1CCCCN1 046385 [0,1,0,1,0,0|1,0,0]=3 285 B10R1.15 COC(=O)C1CCNCC1 024861 [0,1,0,1,0,0|2,0,0]=4 286 B10R1.15 COC(=O)C1CCNCC1 033231 [0,1,0,1,0,0|2,0,0]=4 287 B10R1.15 COC(=O)C1CCOCC1 067015 [0,1,0,1,0,0|1,1,0]=4 288 B10R1.15 COC(=O)C1CNCCN1 011843 [0,1,0,1,0,0|2,0,0]=4 289 B10R1.15 COC(=O)[C@@H]1CCCCN1 093769 [0,1,0,1,0,0|1,0,0]=3 290 B10R1.15 COC(=O)[C@H]1CCCCN1 075174 [0,1,0,1,0,0|1,0,0]=3 291 B10R1.348 O=C(O)C1CCCCCC1 066487 [0,1,0,1,0,0|2,0,0]=4 292 B10R1.477 NCC1(C(=O)O)CCCC1 095260 [0,1,0,1,0,0|1,0,0]=3 293 B10R1.113 CC1CCCC(C(=O)O)N1 391500 [0,1,0,1,0,0|1,0,0]=3 294 B10R1.113 CN1CCCC(C(=O)O)C1 009810 [0,1,0,1,0,0|2,0,0]=4 295 B10R1.113 NC1CCCC(C(=O)O)C1 103600 [0,1,0,1,0,0|2,0,0]=4 296 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 233814 [0,1,0,1,0,0|2,0,0]=4 297 B10R1.113 O=C1CCC[C@H](C(=O)O)N1 040124 [0,1,0,1,0,0|1,0,1]=4 298 B10R1.113 O=C1CSCC(C(=O)O)N1 028304 [0,1,0,1,0,0|2,0,0]=4 299 B10R1.363 CC1(C(=O)O)CCCCC1 066484 [0,1,0,1,0,0|2,0,0]=4 300 B10R1.363 NC1(C(=O)O)CCCCC1 208919 [0,1,0,1,0,0|1,0,0]=3 301 B10R1.363 NC1(C(=O)O)CCOCC1 328909 [0,1,0,1,0,0|0,1,0]=3 302 B10R1.363 O=C(O)C1(Br)CCCCC1 075499 [0,1,0,1,0,0|2,0,0]=4 303 B10R0.78 CCCCC(C)CCC(=O)O 002774 [0,0,0,0,0,2|2,0,0]=4