0 B7R0.6 CC(=O)CCC(C)=O 27195 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.6 CC(=O)CNC(C)=O 18453 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(=O)NCC(=O)O 02611 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.6 CC(C)CCB(O)O 29058 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.6 O=C(O)CCC(=O)O 01465 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.6 O=C(O)CCC(=O)O 30165 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.6 O=C(O)\C=C/C(=O)O 01181 [0,0,0,0,0,0|1,0,2]=3 7 B7R0.6 O=C([O-])CCC(=O)[O-] 29802 [0,0,0,0,0,0|1,0,1]=2 8 B7R0.6 O=C([O-])\C=C/C(=O)[O-] 01182 [0,0,0,0,0,0|1,0,3]=4 9 B6R0.4 C#CCCC(=O)O 26911 [1,0,0,0,0,0|0,0,2]=3 10 B6R0.4 C#CCCC(=O)O 29558 [1,0,0,0,0,0|0,0,2]=3 11 B6R0.4 NCCCC(=O)O 04887 [1,0,0,0,0,0|1,0,1]=3 12 B6R0.4 O=C(O)CCCBr 26847 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.4 O=C(O)CCCS 22299 [1,0,0,0,0,0|0,1,1]=3 14 B8R0.9 CNC(=O)CNC(C)=O 04358 [0,1,0,0,0,0|2,0,0]=3 15 B8R0.9 COC(=O)NCC(=O)O 06723 [0,1,0,0,0,0|1,0,0]=2 16 B8R0.9 NCC(=O)CCC(=O)O 01433 [0,1,0,0,0,0|0,0,0]=1 17 B8R0.9 NCC(=O)NCC(=O)O 00165 [0,1,0,0,0,0|1,0,0]=2 18 B8R0.9 O=C(O)CNC(=O)CCl 07991 [0,1,0,0,0,0|1,0,0]=2 19 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 16740 [0,1,0,0,0,0|1,0,1]=3 20 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 16741 [0,1,0,0,0,0|1,0,1]=3 21 B8R0.23 C=C(C)C[C@H](N)C(=O)O 05807 [0,1,0,0,0,0|1,0,0]=2 22 B8R0.23 C=C(NC(C)=O)C(=O)O 11790 [0,1,0,0,0,0|1,0,1]=3 23 B8R0.23 CC(=O)NC(C)C(=O)O 04330 [0,1,0,0,0,0|1,0,0]=2 24 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 02604 [0,1,0,0,0,0|1,0,0]=2 25 B8R0.23 CC(=O)N[C@@H](C)C(N)=O 02606 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.23 CC(=O)N[C@H](C)C(=O)O 02605 [0,1,0,0,0,0|1,0,0]=2 27 B8R0.23 CC(C)CC(N)C(=O)O 00369 [0,1,0,0,0,0|1,0,1]=3 28 B8R0.23 CC(C)CC(N)C(N)=O 08455 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.23 CC(C)C[C@@H](N)C(=O)O 00199 [0,1,0,0,0,0|1,0,1]=3 30 B8R0.23 CC(C)C[C@@H](N)C(N)=O 03088 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 CC(C)C[C@@H](N)C(N)=O 08444 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.23 CC(C)C[C@@H](O)C(=O)O 14809 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.23 CC(C)C[C@H](N)C(=O)O 00200 [0,1,0,0,0,0|1,0,1]=3 34 B8R0.23 CC(C)C[C@H](N)C(=O)O 29817 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.23 CC(C)C[C@H](N)C(=O)O 33065 [0,1,0,0,0,0|1,0,1]=3 36 B8R0.23 CC(C)C[C@H](N)C(N)=O 03087 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.23 CC(C)C[C@H](N)C(N)=O 08821 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.23 CC(C)C[C@H](O)C(=O)O 06277 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.23 CC(C)[C@@H](N)CC(=O)O 31966 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.23 CC(C)[C@H](N)CC(=O)O 12840 [0,1,0,0,0,0|1,0,1]=3 41 B8R0.23 CN(CC(=O)O)C(=N)N 01589 [0,1,0,0,0,0|3,0,0]=4 42 B8R0.23 CN(CC(=O)O)C(=N)N 01593 [0,1,0,0,0,0|3,0,0]=4 43 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 12752 [0,1,0,0,0,0|0,0,2]=3 44 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 31964 [0,1,0,0,0,0|0,0,2]=3 45 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 31965 [0,1,0,0,0,0|0,0,2]=3 46 B8R0.23 NC(=O)CC(N)C(=O)O 21823 [0,1,0,0,0,0|1,0,0]=2 47 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 00454 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.23 NC(=O)C[C@H](N)C(=O)O 00026 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.23 NC(=O)C[C@H](N)C(=O)O 00464 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.23 NC(=O)C[C@H](N)C(N)=O 05880 [0,1,0,0,0,0|2,0,0]=3 51 B8R0.23 NC(=O)[C@@H](N)CC(=O)O 04418 [0,1,0,0,0,0|1,0,0]=2 52 B8R0.23 NC(=O)[C@@H](N)CC(=O)O 05944 [0,1,0,0,0,0|1,0,0]=2 53 B8R0.23 NC(CC(=O)O)C(=O)O 00626 [0,1,0,0,0,0|1,0,0]=2 54 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 00028 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 00027 [0,1,0,0,0,0|1,0,0]=2 56 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 00794 [0,1,0,0,0,0|1,0,0]=2 57 B8R0.23 N[C@H](CC(=O)O)C(=O)O 00370 [0,1,0,0,0,0|1,0,0]=2 58 B8R0.23 O=C(O)CC(=O)C(=O)O 01460 [0,1,0,0,0,0|1,0,1]=3 59 B8R0.23 O=C(O)CC(O)C(=O)O 21853 [0,1,0,0,0,0|1,0,0]=2 60 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 21933 [0,1,0,0,0,0|1,0,0]=2 61 B8R0.23 O=C(O)C[C@H](O)C(=O)O 01183 [0,1,0,0,0,0|1,0,0]=2 62 B8R0.23 O=C(O)C[C@H](O)C(=O)[O-] 21494 [0,1,0,0,0,0|1,0,0]=2 63 B8R0.29 O=C(O)CCP(=O)(O)O 31335 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.2 CC(=O)CC(C)=O 02346 [0,0,0,0,1,0|1,0,0]=2 65 B6R0.2 CC(=O)OC(C)=O 00819 [0,0,0,0,1,0|2,0,0]=3 66 B6R0.2 CC(=O)OC(C)=O 30148 [0,0,0,0,1,0|2,0,0]=3 67 B6R0.2 CC(N)CC(=O)O 21614 [0,0,0,0,1,0|1,0,1]=3 68 B6R0.2 CC(O)CC(=O)[O-] 22037 [0,0,0,0,1,0|0,0,3]=4 69 B6R0.2 C[C@@H](N)CC(=O)O 16636 [0,0,0,0,1,0|1,0,1]=3 70 B6R0.2 C[C@H](N)CC(=O)O 12762 [0,0,0,0,1,0|1,0,1]=3 71 B6R0.2 C[C@H](N)CC(=O)O 21056 [0,0,0,0,1,0|1,0,1]=3 72 B6R0.2 NC(=O)NC(N)=O 22844 [0,0,0,0,1,0|3,0,0]=4 73 B6R0.2 O=C(O)CC(=O)O 02873 [0,0,0,0,1,0|1,0,0]=2 74 B6R0.2 O=C([O-])CC(=O)[O-] 01959 [0,0,0,0,1,0|1,0,1]=3 75 B8R0.28 CC(=O)NCCC(=O)O 01739 [0,0,0,0,0,1|0,0,0]=1 76 B8R0.28 CC(=O)O[Ba]OC(C)=O 22879 [0,0,0,0,0,1|3,0,0]=4 77 B8R0.28 CC(=O)O[Ba]OC(C)=O 30249 [0,0,0,0,0,1|3,0,0]=4 78 B8R0.28 CC(=O)O[Ca]OC(C)=O 22967 [0,0,0,0,0,1|3,0,0]=4 79 B8R0.28 CC(=O)O[Cd]OC(C)=O 29845 [0,0,0,0,0,1|3,0,0]=4 80 B8R0.28 CC(=O)O[Cd]OC(C)=O 29847 [0,0,0,0,0,1|3,0,0]=4 81 B8R0.28 CC(=O)O[Cd]OC(C)=O 30571 [0,0,0,0,0,1|3,0,0]=4 82 B8R0.28 CC(=O)O[Cd]OC(C)=O 30572 [0,0,0,0,0,1|3,0,0]=4 83 B8R0.28 CC(=O)O[Co]OC(C)=O 02885 [0,0,0,0,0,1|3,0,0]=4 84 B8R0.28 CC(=O)O[Co]OC(C)=O 30100 [0,0,0,0,0,1|3,0,0]=4 85 B8R0.28 CC(=O)O[Cu]OC(C)=O 02068 [0,0,0,0,0,1|3,0,0]=4 86 B8R0.28 CC(=O)O[Cu]OC(C)=O 30095 [0,0,0,0,0,1|3,0,0]=4 87 B8R0.28 CC(=O)O[Cu]OC(C)=O 30275 [0,0,0,0,0,1|3,0,0]=4 88 B8R0.28 CC(=O)O[Hg]OC(C)=O 00676 [0,0,0,0,0,1|3,0,0]=4 89 B8R0.28 CC(=O)O[Hg]OC(C)=O 30061 [0,0,0,0,0,1|3,0,0]=4 90 B8R0.28 CC(=O)O[Mg]OC(C)=O 00205 [0,0,0,0,0,1|3,0,0]=4 91 B8R0.28 CC(=O)O[Mg]OC(C)=O 30132 [0,0,0,0,0,1|3,0,0]=4 92 B8R0.28 CC(=O)O[Mn]OC(C)=O 30605 [0,0,0,0,0,1|3,0,0]=4 93 B8R0.28 CC(=O)O[Ni]OC(C)=O 30280 [0,0,0,0,0,1|3,0,0]=4 94 B8R0.28 CC(=O)O[Ni]OC(C)=O 30281 [0,0,0,0,0,1|3,0,0]=4 95 B8R0.28 CC(=O)O[Ni]OC(C)=O 30617 [0,0,0,0,0,1|3,0,0]=4 96 B8R0.28 CC(=O)O[PbH2]OC(C)=O 22888 [0,0,0,0,0,1|3,0,0]=4 97 B8R0.28 CC(=O)O[PbH2]OC(C)=O 22942 [0,0,0,0,0,1|3,0,0]=4 98 B8R0.28 CC(=O)O[PbH2]OC(C)=O 30288 [0,0,0,0,0,1|3,0,0]=4 99 B8R0.28 CC(=O)O[PbH2]OC(C)=O 30874 [0,0,0,0,0,1|3,0,0]=4 100 B8R0.28 CC(=O)O[PbH2]OC(C)=O 32045 [0,0,0,0,0,1|3,0,0]=4 101 B8R0.28 CC(=O)O[Pd]OC(C)=O 04898 [0,0,0,0,0,1|3,0,0]=4 102 B8R0.28 CC(=O)O[Rh]OC(C)=O 28012 [0,0,0,0,0,1|3,0,0]=4 103 B8R0.28 CC(=O)O[Sr]OC(C)=O 30290 [0,0,0,0,0,1|3,0,0]=4 104 B8R0.28 CC(=O)O[Sr]OC(C)=O 30639 [0,0,0,0,0,1|3,0,0]=4 105 B8R0.28 CC(=O)O[Zn]OC(C)=O 01264 [0,0,0,0,0,1|3,0,0]=4 106 B8R0.28 CC(=O)O[Zn]OC(C)=O 27326 [0,0,0,0,0,1|3,0,0]=4 107 B8R0.28 NC(=O)NCCC(=O)O 07027 [0,0,0,0,0,1|1,0,0]=2 108 B8R0.28 O=C(O)CNCC(=O)O 06898 [0,0,0,0,0,1|1,0,0]=2 109 B8R0.28 O=C(O)O[Pt]OC(=O)O 28783 [0,0,0,0,0,1|3,0,0]=4 110 B5R0.1 C#CCC(=O)O 28620 [2,0,0,0,0,0|0,0,2]=4 111 B5R0.1 CC(=O)NCO 02319 [2,0,0,0,0,0|1,0,0]=3 112 B5R0.1 CCOC(C)=O 00757 [2,0,0,0,0,0|1,0,1]=4 113 B5R0.1 CCOC(C)=O 30066 [2,0,0,0,0,0|1,0,1]=4 114 B5R0.1 CCOC(N)=O 27154 [2,0,0,0,0,0|2,0,0]=4 115 B5R0.1 CNCC(=O)O 01319 [2,0,0,0,0,0|1,0,0]=3 116 B5R0.1 CNCC(N)=O 06366 [2,0,0,0,0,0|2,0,0]=4 117 B5R0.1 C\C=C\C(=O)O 26844 [2,0,0,0,0,0|0,0,1]=3 118 B5R0.1 N#CCC(=O)O 14385 [2,0,0,0,0,0|1,0,1]=4 119 B5R0.1 NCCC(=O)O 00324 [2,0,0,0,0,0|1,0,0]=3 120 B5R0.1 NCCC(N)=O 04406 [2,0,0,0,0,0|2,0,0]=4 121 B5R0.1 O=C(O)CCBr 24459 [2,0,0,0,0,0|1,0,0]=3 122 B5R0.1 O=C(O)\C=C/Br 16527 [2,0,0,0,0,0|1,0,1]=4 123 B5R0.1 O=C(O)\C=C/I 16560 [2,0,0,0,0,0|1,0,1]=4 124 B5R0.2 CSCCCO 29789 [2,0,0,0,0,0|1,0,1]=4 125 B7R0.2 NCC(O)CC(=O)O 12034 [1,1,0,0,0,0|1,0,1]=4 126 B7R0.2 N[C@@H](CO)CC(=O)O 12753 [1,1,0,0,0,0|0,0,2]=4 127 B7R0.2 N[C@H](CO)CC(=O)O 15222 [1,1,0,0,0,0|0,0,2]=4 128 B7R0.3 COC(=O)CCCBr 27605 [1,1,0,0,0,0|1,0,1]=4 129 B7R0.3 COC(=O)CCCN 31340 [1,1,0,0,0,0|1,0,1]=4 130 B7R0.4 CC(=O)NCCCN 23890 [1,1,0,0,0,0|1,0,1]=4 131 B7R0.4 CN(C)CCCC=O 18994 [1,1,0,0,0,0|2,0,0]=4 132 B7R0.4 CNCCCC(=O)O 06613 [1,1,0,0,0,0|0,0,1]=3 133 B7R0.4 C\C=C\C=C\C(=O)O 01526 [1,1,0,0,0,0|0,0,2]=4 134 B7R0.4 NCCCCC(=O)O 06917 [1,1,0,0,0,0|0,0,1]=3 135 B7R0.4 NCCCCC(=O)O 21636 [1,1,0,0,0,0|0,0,1]=3 136 B7R0.4 NCCNCC(=O)O 09646 [1,1,0,0,0,0|1,0,1]=4 137 B7R0.4 O=C(Cl)CCCCBr 27364 [1,1,0,0,0,0|1,0,1]=4 138 B7R0.4 O=C(O)CCCCBr 22022 [1,1,0,0,0,0|0,0,1]=3 139 B7R0.4 O=C(O)CCCCCl 26912 [1,1,0,0,0,0|0,0,1]=3 140 B7R0.5 C#CCC(N)C(=O)O 07081 [1,1,0,0,0,0|0,0,2]=4 141 B7R0.5 C#CCC(N)C(=O)O 32929 [1,1,0,0,0,0|0,0,2]=4 142 B7R0.5 C#CC[C@@H](N)C(=O)O 05998 [1,1,0,0,0,0|0,0,2]=4 143 B7R0.5 C#CC[C@H](N)C(=O)O 02726 [1,1,0,0,0,0|0,0,2]=4 144 B7R0.5 C#CC[C@H](N)C(=O)O 14298 [1,1,0,0,0,0|0,0,2]=4 145 B7R0.5 C=CCC(N)C(=O)O 14328 [1,1,0,0,0,0|0,0,1]=3 146 B7R0.5 C=CC[C@@H](N)C(=O)O 07440 [1,1,0,0,0,0|0,0,1]=3 147 B7R0.5 C=CC[C@H](N)C(=O)O 07441 [1,1,0,0,0,0|0,0,1]=3 148 B7R0.5 CCCC(N)C(=O)O 06818 [1,1,0,0,0,0|0,0,1]=3 149 B7R0.5 CCC[C@@H](N)C(=O)O 03406 [1,1,0,0,0,0|0,0,1]=3 150 B7R0.5 CCC[C@H](N)C(=O)O 02041 [1,1,0,0,0,0|0,0,1]=3 151 B7R0.5 CCC[C@H](N)C(N)=O 06143 [1,1,0,0,0,0|1,0,1]=4 152 B7R0.5 C[C@H](NC=O)C(=O)O 04404 [1,1,0,0,0,0|1,0,0]=3 153 B7R0.5 N#CC[C@H](N)C(=O)O 03323 [1,1,0,0,0,0|1,0,1]=4 154 B7R0.5 NC(CCO)C(=O)O 01898 [1,1,0,0,0,0|0,0,2]=4 155 B7R0.5 NCCC(N)C(=O)O 21652 [1,1,0,0,0,0|1,0,1]=4 156 B7R0.5 NCCC(O)C(=O)O 23190 [1,1,0,0,0,0|1,0,1]=4 157 B7R0.5 NCC[C@@H](N)C(=O)O 05122 [1,1,0,0,0,0|1,0,1]=4 158 B7R0.5 NCC[C@H](N)C(=O)O 05121 [1,1,0,0,0,0|1,0,1]=4 159 B7R0.5 NCC[C@H](N)C(=O)O 14253 [1,1,0,0,0,0|1,0,1]=4 160 B7R0.5 NCC[C@H](O)C(=O)O 30407 [1,1,0,0,0,0|1,0,1]=4 161 B7R0.5 N[C@@H](CCO)C(=O)O 02051 [1,1,0,0,0,0|0,0,2]=4 162 B7R0.5 N[C@@H](CCS)C(=O)O 21338 [1,1,0,0,0,0|0,1,1]=4 163 B7R0.5 N[C@H](CCO)C(=O)O 04449 [1,1,0,0,0,0|0,0,2]=4 164 B7R0.9 C[N+](C)(C)CC(=O)O 29816 [0,1,0,0,1,0|2,0,0]=4 165 B7R0.16 CC(C)C(N)C(=O)O 00627 [0,1,0,0,1,0|1,0,1]=4 166 B7R0.16 CC(C)[C@@H](N)C(=O)O 00316 [0,1,0,0,1,0|1,0,1]=4 167 B7R0.16 CC(C)[C@@H](O)C(=O)O 05646 [0,1,0,0,1,0|1,0,1]=4 168 B7R0.16 CC(C)[C@H](N)C(=O)O 00317 [0,1,0,0,1,0|1,0,1]=4 169 B7R0.16 CC(C)[C@H](O)C(=O)O 06278 [0,1,0,0,1,0|1,0,1]=4 170 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 05936 [0,1,0,0,1,0|0,0,2]=4 171 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 06032 [0,1,0,0,1,0|0,0,2]=4 172 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 00282 [0,1,0,0,1,0|0,0,2]=4 173 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00368 [0,1,0,0,1,0|0,0,2]=4 174 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00724 [0,1,0,0,1,0|0,0,2]=4 175 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 05846 [0,1,0,0,1,0|0,0,2]=4 176 B9R0.1 NCC(=O)NCCC(N)=O 12049 [0,1,0,0,0,1|1,0,0]=3 177 B9R0.7 C=C(C)C(=O)NCC(=O)O 28345 [0,1,0,0,0,1|1,0,1]=4 178 B9R0.7 CC(=O)OC[C@@H](N)C(=O)O 06001 [0,1,0,0,0,1|0,0,0]=2 179 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 09096 [0,1,0,0,0,1|0,0,0]=2 180 B9R0.7 CC(=O)SC[C@@H](C)C(=O)O 05381 [0,1,0,0,0,1|0,0,0]=2 181 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 14266 [0,1,0,0,0,1|1,0,1]=4 182 B9R0.7 CC(C)CC[C@H](N)C(=O)O 07179 [0,1,0,0,0,1|1,0,1]=4 183 B9R0.7 CS(=O)CC[C@H](N)C(=O)O 03387 [0,1,0,0,0,1|1,0,0]=3 184 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 00156 [0,1,0,0,0,1|1,0,0]=3 185 B9R0.7 NC(=O)CC[C@@H](N)C(N)=O 05955 [0,1,0,0,0,1|2,0,0]=4 186 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 00157 [0,1,0,0,0,1|1,0,0]=3 187 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 29801 [0,1,0,0,0,1|1,0,0]=3 188 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 33066 [0,1,0,0,0,1|1,0,0]=3 189 B9R0.7 NC(=O)CC[C@H](N)C(N)=O 04430 [0,1,0,0,0,1|2,0,0]=4 190 B9R0.7 NC(=O)NC[C@H](N)C(=O)O 07092 [0,1,0,0,0,1|1,0,0]=3 191 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O 04427 [0,1,0,0,0,1|1,0,0]=3 192 B9R0.7 NC(=O)[C@H](N)CCC(=O)O 05966 [0,1,0,0,0,1|1,0,0]=3 193 B9R0.7 NC(CCC(=O)O)C(=O)O 00349 [0,1,0,0,0,1|1,0,0]=3 194 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 00161 [0,1,0,0,0,1|1,0,0]=3 195 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 00155 [0,1,0,0,0,1|1,0,0]=3 196 B9R0.7 O=C(O)CCC(=O)C(=O)O 00070 [0,1,0,0,0,1|1,0,0]=3 197 B9R0.7 O=C(O)CCC(=O)C(=O)O 03561 [0,1,0,0,0,1|1,0,0]=3 198 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] 00140 [0,1,0,0,0,1|1,0,1]=4 199 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] 00196 [0,1,0,0,0,1|1,0,1]=4 200 B9R0.53 CC(C)C[C@@H](N)CC(=O)O 31962 [0,1,0,0,0,1|1,0,1]=4 201 B9R0.53 CC(C)C[C@H](N)CC(=O)O 12757 [0,1,0,0,0,1|1,0,1]=4 202 B9R0.53 CC(CC(=O)O)CC(=O)O 29812 [0,1,0,0,0,1|1,0,0]=3 203 B9R0.53 NC(CC(=O)O)CC(=O)O 12949 [0,1,0,0,0,1|1,0,0]=3 204 B9R0.56 NS(=O)(=O)CCCC(=O)O 04327 [0,1,0,0,0,1|2,0,0]=4 205 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 12758 [0,2,0,0,0,0|1,0,1]=4 206 B9R0.23 CN(CC(=O)O)C(=O)CN 08685 [0,2,0,0,0,0|1,0,0]=3 207 B9R0.23 CNC(=O)[C@H](C)NC(C)=O 04332 [0,2,0,0,0,0|2,0,0]=4 208 B9R0.23 COC(=O)C(=O)CC(C)=O 24913 [0,2,0,0,0,0|0,0,1]=3 209 B9R0.23 COC(=O)C(N)CC(=O)O 06035 [0,2,0,0,0,0|0,0,0]=2 210 B9R0.23 COC(=O)C(N)CC(C)C 08456 [0,2,0,0,0,0|1,0,1]=4 211 B9R0.23 COC(=O)[C@@H](C)NC(C)=O 02608 [0,2,0,0,0,0|1,0,0]=3 212 B9R0.23 COC(=O)[C@@H](N)CC(=O)O 02695 [0,2,0,0,0,0|0,0,0]=2 213 B9R0.23 COC(=O)[C@@H](N)CC(C)C 01696 [0,2,0,0,0,0|1,0,1]=4 214 B9R0.23 COC(=O)[C@@H](N)CC(N)=O 08384 [0,2,0,0,0,0|1,0,0]=3 215 B9R0.23 COC(=O)[C@H](C)NC(C)=O 02607 [0,2,0,0,0,0|1,0,0]=3 216 B9R0.23 COC(=O)[C@H](N)CC(=O)O 14938 [0,2,0,0,0,0|0,0,0]=2 217 B9R0.23 COC(=O)[C@H](N)CC(C)C 03094 [0,2,0,0,0,0|1,0,1]=4 218 B9R0.24 COC(=O)C#CC(=O)OC 24537 [0,2,0,0,0,0|0,0,2]=4 219 B9R0.24 COC(=O)CCC(=O)CN 21778 [0,2,0,0,0,0|0,0,0]=2 220 B9R0.24 COC(=O)CNC(=O)CN 12056 [0,2,0,0,0,0|1,0,0]=3 221 B9R0.42 COC(=O)CC(N)C(=O)O 06033 [0,2,0,0,0,0|0,0,0]=2 222 B9R0.42 COC(=O)C[C@@H](N)C(=O)O 05942 [0,2,0,0,0,0|0,0,0]=2 223 B9R0.42 COC(=O)C[C@H](N)C(=O)O 05886 [0,2,0,0,0,0|0,0,0]=2 224 B9R0.42 C[C@H](NC(=O)CN)C(=O)O 03354 [0,2,0,0,0,0|1,0,0]=3 225 B9R0.48 CCOC(=O)CCC(C)C 22392 [0,2,0,0,0,0|1,0,1]=4 226 B9R0.48 CCOC(=O)CNC(C)=O 11795 [0,2,0,0,0,0|1,0,0]=3 227 B9R0.11 CC(C)CC(C)(N)C(=O)O 05774 [0,2,0,0,0,0|1,0,1]=4 228 B9R0.11 CC(C)C[C@](C)(N)C(=O)O 14891 [0,2,0,0,0,0|1,0,1]=4 229 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O 00839 [0,2,0,0,0,0|1,0,0]=3 230 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O 29880 [0,2,0,0,0,0|1,0,0]=3 231 B9R0.39 CC[C@@H](NC(C)=O)C(=O)O 11768 [0,2,0,0,0,0|1,0,0]=3 232 B9R0.39 CNC(CC(=O)O)C(=O)O 12425 [0,2,0,0,0,0|1,0,0]=3 233 B9R0.39 CNC(CC(C)C)C(=O)O 06343 [0,2,0,0,0,0|1,0,1]=4 234 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O 06337 [0,2,0,0,0,0|1,0,0]=3 235 B9R0.39 CN[C@@H](CC(C)C)C(=O)O 02658 [0,2,0,0,0,0|1,0,1]=4 236 B9R0.39 CN[C@H](CC(=O)O)C(=O)O 06339 [0,2,0,0,0,0|1,0,0]=3 237 B9R0.57 CC(C)(C)CC(N)C(=O)O 06236 [0,2,0,0,0,0|1,0,1]=4 238 B9R0.57 CC(C)(C)C[C@@H](N)C(=O)O 06235 [0,2,0,0,0,0|1,0,1]=4 239 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O 06234 [0,2,0,0,0,0|1,0,1]=4 240 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O 21698 [0,2,0,0,0,0|2,0,0]=4 241 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 24476 [0,2,0,0,0,0|1,0,0]=3 242 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 31896 [0,2,0,0,0,0|1,0,0]=3 243 B9R0.79 O=C(O)[C@H](Br)[C@H](Br)C(=O)O 27785 [0,2,0,0,0,0|1,0,0]=3 244 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O 01635 [0,2,0,0,0,0|1,0,0]=3 245 B9R0.79 O=C([O-])C(O)C(O)C(=O)O 01439 [0,2,0,0,0,0|1,0,0]=3 246 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] 14272 [0,2,0,0,0,0|1,0,1]=4 247 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] 26497 [0,2,0,0,0,0|1,0,1]=4 248 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] 30221 [0,2,0,0,0,0|1,0,1]=4 249 B7R1.2 O=C1C=CC(=O)O1 02328 [1,0,0,1,0,0|0,0,2]=4 250 B7R1.2 O=C1CCC(=O)N1 24498 [1,0,0,1,0,0|1,0,0]=3 251 B7R1.2 O=C1CCC(=O)O1 02106 [1,0,0,1,0,0|0,0,0]=2 252 B7R1.2 O=C1CNC(=O)N1 31508 [1,0,0,1,0,0|2,0,0]=4 253 B7R1.2 O=C1CSC(=O)N1 26950 [1,0,0,1,0,0|2,0,0]=4 254 B7R1.3 O=C1CCCNC1 14263 [1,0,0,1,0,0|1,0,1]=4 255 B7R1.3 O=C1CCCOC1 19383 [1,0,0,1,0,0|0,0,1]=3 256 B7R1.3 O=C1CCOCC1 16995 [1,0,0,1,0,0|2,0,0]=4 257 B7R1.18 O=C(O)C1CCN1 17777 [1,0,0,1,0,0|1,0,1]=4 258 B7R1.18 O=C(O)C1CNC1 07009 [1,0,0,1,0,0|1,0,0]=3 259 B7R1.18 O=C(O)C1COC1 31471 [1,0,0,1,0,0|1,0,0]=3 260 B7R1.18 O=C(O)[C@@H]1CCN1 04462 [1,0,0,1,0,0|1,0,1]=4 261 B7R1.20 O=C(O)CC1CC1 17070 [1,0,0,1,0,0|0,0,1]=3 262 B9R1.35 CN1CCC(C(=O)O)C1 18528 [0,0,0,1,0,1|2,0,0]=4 263 B9R1.35 NC1=NC(C(=O)O)CS1 02557 [0,0,0,1,0,1|2,0,0]=4 264 B9R1.35 NC1CCC(C(=O)O)C1 17674 [0,0,0,1,0,1|1,0,1]=4 265 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 15487 [0,0,0,1,0,1|1,0,1]=4 266 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 15488 [0,0,0,1,0,1|1,0,1]=4 267 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 11435 [0,0,0,1,0,1|1,0,1]=4 268 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 00185 [0,0,0,1,0,1|0,0,2]=4 269 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 29855 [0,0,0,1,0,1|0,0,2]=4 270 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 11436 [0,0,0,1,0,1|1,0,1]=4 271 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 05947 [0,0,0,1,0,1|0,0,2]=4 272 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 07214 [0,0,0,1,0,1|0,0,2]=4 273 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 05976 [0,0,0,1,0,1|0,0,2]=4 274 B9R1.35 O=C1C=C(C(=O)O)CC1 24056 [0,0,0,1,0,1|0,0,1]=3 275 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 00620 [0,0,0,1,0,1|1,0,0]=3 276 B9R1.35 O=C1CC[C@H](C(=O)O)N1 05374 [0,0,0,1,0,1|1,0,0]=3 277 B9R1.35 O=C1N[C@H](C(=O)O)CS1 06280 [0,0,0,1,0,1|1,0,0]=3 278 B9R1.66 CC1(O)CCOC(=O)C1 21625 [0,0,0,1,0,1|1,0,1]=4 279 B9R1.1 O=C1CCC(CO)CC1 26238 [0,1,0,1,0,0|1,0,1]=4 280 B9R1.69 C[C@@H]1NC(=O)CNC1=O 11020 [0,1,0,1,0,0|2,0,0]=4 281 B9R1.112 N[C@@H](CC1CC1)C(=O)O 07175 [0,1,0,1,0,0|1,0,1]=4 282 B9R1.112 N[C@H](CC1CC1)C(=O)O 11699 [0,1,0,1,0,0|1,0,1]=4 283 B9R1.112 N[C@H](CC1CC1)C(=O)O 16791 [0,1,0,1,0,0|1,0,1]=4 284 B5R0.5 CC(=O)C(=O)O 01522 [0,0,0,0,2,0|0,0,0]=2 285 B5R0.5 CC(=O)C(=O)[O-] 01189 [0,0,0,0,2,0|0,0,1]=3 286 B5R0.5 CC(=O)C(C)O 02002 [0,0,0,0,2,0|1,0,1]=4 287 B5R0.5 CC(Br)C(=O)O 24474 [0,0,0,0,2,0|1,0,1]=4 288 B5R0.5 CC(N)C(=O)O 00017 [0,0,0,0,2,0|1,0,1]=4 289 B5R0.5 CC(O)C(=O)O 32027 [0,0,0,0,2,0|0,0,2]=4 290 B5R0.5 C[C@@H](Cl)C(=O)O 09842 [0,0,0,0,2,0|1,0,1]=4 291 B5R0.5 C[C@@H](N)C(=O)O 00016 [0,0,0,0,2,0|1,0,1]=4 292 B5R0.5 C[C@@H](N)C(=O)O 00221 [0,0,0,0,2,0|1,0,1]=4 293 B5R0.5 C[C@@H](O)C(=O)O 08023 [0,0,0,0,2,0|0,0,2]=4 294 B5R0.5 C[C@H](Cl)C(=O)O 09905 [0,0,0,0,2,0|1,0,1]=4 295 B5R0.5 C[C@H](N)C(=O)O 00019 [0,0,0,0,2,0|1,0,1]=4 296 B5R0.5 C[C@H](N)C(=O)O 26711 [0,0,0,0,2,0|1,0,1]=4 297 B5R0.5 C[C@H](N)C(=O)O 26712 [0,0,0,0,2,0|1,0,1]=4 298 B5R0.5 C[C@H](O)C(=O)O 21919 [0,0,0,0,2,0|0,0,2]=4 299 B5R0.5 NC(=O)C(=O)[O-] 00374 [0,0,0,0,2,0|1,0,1]=4 300 B5R0.5 NC(=O)C(N)=O 27158 [0,0,0,0,2,0|2,0,0]=4 301 B5R0.5 O=C(Cl)C(=O)Cl 29567 [0,0,0,0,2,0|2,0,0]=4 302 B5R0.5 O=C(O)C(=O)O 00328 [0,0,0,0,2,0|1,0,0]=3 303 B5R0.5 O=C(O)C(=O)O 01241 [0,0,0,0,2,0|1,0,0]=3 304 B5R0.5 O=C([O-])C(=O)[O-] 01252 [0,0,0,0,2,0|1,0,1]=4 305 B5R0.5 O=C([O-])C(=O)[O-] 01267 [0,0,0,0,2,0|1,0,1]=4 306 B5R0.5 O=C([O-])C(=O)[O-] 26493 [0,0,0,0,2,0|1,0,1]=4 307 B9R0.55 CC(=O)NCCCC(=O)O 11793 [0,0,0,0,0,2|0,0,0]=2 308 B9R0.55 O=C(O)CCCCC(=O)O 30373 [0,0,0,0,0,2|1,0,0]=3