0 B8R0.23 C=C(CC(=O)O)C(=O)O M19675 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.23 CC(C)C(N)CC(=O)O M20275 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,0,0,0,0,0|2,0,1]=3 4 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,0,0,0,0,0|2,0,1]=3 5 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [0,0,0,0,0,0|2,0,0]=2 8 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,0,0,0,0,0|2,0,0]=2 9 B8R0.23 C\C(=C/C(=O)O)C(=O)O M22873 [0,0,0,0,0,0|2,0,2]=4 10 B8R0.23 C\C(=C\C(=O)O)C(=O)O M18656 [0,0,0,0,0,0|2,0,2]=4 11 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [0,0,0,0,0,0|0,0,0]=0 12 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [0,0,0,0,0,0|0,0,0]=0 13 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [0,0,0,0,0,0|0,0,0]=0 14 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,0,0,0,0,0|1,0,0]=1 15 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] M21417 [0,0,0,0,0,0|1,0,1]=2 16 B8R0.23 N[C@@H](CS(=O)O)C(=O)O M28360 [0,0,0,0,0,0|2,0,0]=2 17 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,0,0,0,0,0|1,0,0]=1 18 B8R0.23 O=C(O)CC(=O)C(=O)O M19690 [0,0,0,0,0,0|2,0,1]=3 19 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [0,0,0,0,0,0|2,0,0]=2 20 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [0,0,0,0,0,0|2,0,0]=2 21 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [0,0,0,0,0,0|2,0,0]=2 22 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [0,0,0,0,0,0|2,0,0]=2 23 B7R0.5 C#CCC(N)C(=O)O M22868 [1,0,0,0,0,0|1,0,1]=3 24 B7R0.5 C=CCC(C)C(=O)O M21378 [1,0,0,0,0,0|2,0,0]=3 25 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [1,0,0,0,0,0|1,0,0]=2 26 B7R0.5 CCCC(C)C(=O)O M20371 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.5 CCCC(N)C(=O)O M26165 [1,0,0,0,0,0|1,0,1]=3 28 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,0,0,0,0,0|1,0,1]=3 29 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,0,0,0,0,0|2,0,0]=3 30 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,0,0,0,0,0|2,0,0]=3 31 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,0,0,0,0,0|2,0,0]=3 32 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [1,0,0,0,0,0|0,0,2]=3 33 B7R0.5 NC(CCS)C(=O)O M19720 [1,0,0,0,0,0|0,1,1]=3 34 B7R0.5 NCC[C@H](N)C(=O)O M20932 [1,0,0,0,0,0|0,0,1]=2 35 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [1,0,0,0,0,0|0,0,2]=3 36 B7R0.6 CC(=O)CCC(=O)O M20243 [1,0,0,0,0,0|1,0,0]=2 37 B7R0.6 CC(=O)NCC(=O)O M19625 [1,0,0,0,0,0|2,0,0]=3 38 B7R0.6 CC(C)CCC(=O)O M27056 [1,0,0,0,0,0|2,0,1]=4 39 B7R0.6 N=C(N)NCC(=O)O M18468 [1,0,0,0,0,0|2,0,0]=3 40 B7R0.6 NC(=O)\C=C/C(=O)O M19628 [1,0,0,0,0,0|0,0,2]=3 41 B7R0.6 O=C(O)CCC(=O)O M10390 [1,0,0,0,0,0|1,0,0]=2 42 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [1,0,0,0,0,0|2,0,0]=3 43 B7R0.6 O=C(O)\C=C/C(=O)O M19545 [1,0,0,0,0,0|1,0,2]=4 44 B7R0.6 O=C(O)\C=C\C(=O)O M17809 [1,0,0,0,0,0|1,0,2]=4 45 B7R0.6 O=C(O)\C=C\C(=O)O M18226 [1,0,0,0,0,0|1,0,2]=4 46 B7R0.6 O=C([O-])CCC(=O)[O-] M21558 [1,0,0,0,0,0|1,0,1]=3 47 B9R0.11 CC(O)(CC(=O)[O-])C(=O)[O-] M19867 [0,1,0,0,0,0|2,0,1]=4 48 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O M15331 [0,1,0,0,0,0|3,0,0]=4 49 B9R0.39 CC(=O)N[C@H](CS)C(=O)O M28158 [0,1,0,0,0,0|3,0,0]=4 50 B9R0.39 CN[C@H](CC(=O)O)C(=O)O M18940 [0,1,0,0,0,0|1,0,0]=2 51 B9R0.42 OCC(=O)OC(C)C(=O)O M27104 [0,1,0,0,0,0|3,0,0]=4 52 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O M27985 [0,1,0,0,0,0|2,0,1]=4 53 B9R0.57 NC(CP(=O)(O)O)C(=O)O M23907 [0,1,0,0,0,0|2,0,0]=3 54 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O M19861 [0,1,0,0,0,0|2,0,0]=3 55 B9R0.79 CC(O)C(C)C(N)C(=O)O M18801 [0,1,0,0,0,0|1,0,2]=4 56 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O M20779 [0,1,0,0,0,0|1,0,2]=4 57 B9R0.79 O=C(O)C(O)C(O)C(=O)O M20459 [0,1,0,0,0,0|2,0,0]=3 58 B9R0.79 O=C(O)[C@@H](O)[C@@H](O)C(=O)O M19864 [0,1,0,0,0,0|2,0,0]=3 59 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O M19565 [0,1,0,0,0,0|2,0,0]=3 60 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O M19866 [0,1,0,0,0,0|2,0,0]=3 61 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O M13963 [0,1,0,0,0,0|2,0,0]=3 62 B9R0.79 O=C([O-])C(O)C(O)C(=O)O M19212 [0,1,0,0,0,0|2,0,0]=3 63 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] M20056 [0,1,0,0,0,0|2,0,1]=4 64 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,0,0,1,0,0|1,0,2]=4 65 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,0,0,1,0,0|1,0,2]=4 66 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,0,0,1,0,0|1,0,2]=4 67 B9R1.35 O=C1CCC(C(=O)O)N1 M28638 [0,0,0,1,0,0|3,0,0]=4 68 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M16901 [0,0,0,1,0,0|3,0,0]=4 69 B9R1.35 O=C1CC[C@H](C(=O)O)N1 M19602 [0,0,0,1,0,0|3,0,0]=4 70 B9R1.35 O=C1N[C@H](C(=O)O)CS1 M20115 [0,0,0,1,0,0|3,0,0]=4 71 B7R0.16 CC(C(=O)O)C(=O)O M19615 [0,0,0,0,1,0|2,0,0]=3 72 B7R0.16 CC(C)C(N)C(=O)O M19036 [0,0,0,0,1,0|2,0,1]=4 73 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [0,0,0,0,1,0|2,0,1]=4 74 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [0,0,0,0,1,0|2,0,1]=4 75 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,0,0,0,1,0|1,0,2]=4 76 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,0,0,0,1,0|1,0,2]=4 77 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,0,0,0,1,0|1,0,2]=4 78 B7R0.16 NC(C(=O)O)C(=O)O M20025 [0,0,0,0,1,0|1,0,0]=2 79 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,0,0,0,0,1|1,0,0]=2 80 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,0,0,0,0,1|1,0,0]=2 81 B9R0.7 CC(CCC(=O)O)C(=O)O M19852 [0,0,0,0,0,1|2,0,0]=3 82 B9R0.7 CC(CCC(=O)O)C(=O)O M19999 [0,0,0,0,0,1|2,0,0]=3 83 B9R0.7 CS(=O)CCC(N)C(=O)O M22467 [0,0,0,0,0,1|2,0,0]=3 84 B9R0.7 CS(=O)CC[C@H](N)C(=O)O M27086 [0,0,0,0,0,1|2,0,0]=3 85 B9R0.7 C[S+](C)CCC(N)C(=O)O M21253 [0,0,0,0,0,1|3,0,0]=4 86 B9R0.7 NC(=O)CCC(N)C(=O)O M15638 [0,0,0,0,0,1|0,0,0]=1 87 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M18869 [0,0,0,0,0,1|0,0,0]=1 88 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M15070 [0,0,0,0,0,1|0,0,0]=1 89 B9R0.7 NC(=O)NC[C@H](N)C(=O)O M22722 [0,0,0,0,0,1|0,0,0]=1 90 B9R0.7 NC(CCC(=O)O)C(=O)O M18825 [0,0,0,0,0,1|1,0,0]=2 91 B9R0.7 NC(CCC(=O)O)C(=O)[O-] M27259 [0,0,0,0,0,1|1,0,1]=3 92 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] M18010 [0,0,0,0,0,1|1,0,1]=3 93 B9R0.7 N[C@H](CCC(=O)O)C(=O)O M24704 [0,0,0,0,0,1|1,0,0]=2 94 B9R0.7 O=C(O)CCC(=O)C(=O)O M20576 [0,0,0,0,0,1|2,0,1]=4 95 B9R0.7 O=C(O)CCC(=O)C(=O)O M27361 [0,0,0,0,0,1|2,0,1]=4 96 B9R0.7 O=C(O)CNC(=O)C(=O)O M27438 [0,0,0,0,0,1|2,0,1]=4 97 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M15402 [0,0,0,0,0,1|2,0,1]=4 98 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M27446 [0,0,0,0,0,1|2,0,1]=4 99 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] M10168 [0,0,0,0,0,1|2,0,1]=4 100 B9R0.53 CC(CC(=O)O)CC(=O)O M19647 [0,0,0,0,0,1|2,0,0]=3 101 B9R0.53 O=C(O)CC(=O)CC(=O)O M20272 [0,0,0,0,0,1|2,0,1]=4 102 B9R0.53 O=C(O)CC(O)CC(=O)O M24650 [0,0,0,0,0,1|2,0,0]=3 103 B6R0.2 CC(C)CC(N)=O M14938 [2,0,0,0,0,0|1,0,1]=4 104 B6R0.2 CC(N)CC(=O)O M24529 [2,0,0,0,0,0|1,0,1]=4 105 B6R0.2 CC(O)CC(=O)O M19752 [2,0,0,0,0,0|2,0,0]=4 106 B6R0.2 C[C@@H](O)CC(=O)O M20064 [2,0,0,0,0,0|2,0,0]=4 107 B6R0.2 C[C@H](O)CC(=O)O M26587 [2,0,0,0,0,0|2,0,0]=4 108 B6R0.4 C#CCCC(=O)O M15288 [2,0,0,0,0,0|1,0,1]=4 109 B6R0.4 C=CCCC(=O)O M21389 [2,0,0,0,0,0|1,0,0]=3 110 B6R0.4 CCCCC(=O)O M19748 [2,0,0,0,0,0|1,0,1]=4 111 B6R0.4 CSCCC(=O)O M20021 [2,0,0,0,0,0|2,0,0]=4 112 B6R0.4 NCCCC(=O)O M15043 [2,0,0,0,0,0|0,0,1]=3 113 B6R0.4 O=CNCC(=O)O M19686 [2,0,0,0,0,0|1,0,0]=3 114 B6R0.3 CC(CN)C(=O)O M19753 [2,0,0,0,0,0|1,0,0]=3 115 B6R0.3 CC[C@@H](N)C(=O)O M27073 [2,0,0,0,0,0|0,0,1]=3 116 B6R0.3 CC[C@H](N)C(=O)O M20001 [2,0,0,0,0,0|0,0,1]=3 117 B6R0.3 C[C@@H](CN)C(=O)O M20747 [2,0,0,0,0,0|1,0,0]=3 118 B6R0.3 C[C@@H](CN)C(=O)O M20765 [2,0,0,0,0,0|1,0,0]=3 119 B6R0.3 NC(CO)C(=O)O M18819 [2,0,0,0,0,0|0,0,1]=3 120 B6R0.3 NC(CO)C(=O)O M21581 [2,0,0,0,0,0|0,0,1]=3 121 B6R0.3 NC(CS)C(=O)O M18739 [2,0,0,0,0,0|0,1,0]=3 122 B6R0.3 NC(CS)C(=O)O M21191 [2,0,0,0,0,0|0,1,0]=3 123 B6R0.3 NCC(N)C(=O)O M19732 [2,0,0,0,0,0|0,0,0]=2 124 B6R0.3 NC[C@H](N)C(=O)O M20543 [2,0,0,0,0,0|0,0,0]=2 125 B6R0.3 NC[C@H](N)C(=O)O M20745 [2,0,0,0,0,0|0,0,0]=2 126 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [2,0,0,0,0,0|1,0,0]=3 127 B6R0.3 N[C@@H](CS)C(=O)O M24719 [2,0,0,0,0,0|0,1,0]=3 128 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [2,0,0,0,0,0|0,1,0]=3 129 B6R0.3 N[C@H](CO)C(=O)O M21605 [2,0,0,0,0,0|0,0,1]=3 130 B6R0.3 N[C@H](CS)C(=O)O M26137 [2,0,0,0,0,0|0,1,0]=3 131 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [1,1,0,0,0,0|1,0,1]=4 132 B8R0.8 CSCCC(N)C(=O)O M18867 [1,1,0,0,0,0|0,1,1]=4 133 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [1,1,0,0,0,0|0,1,1]=4 134 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [1,1,0,0,0,0|0,1,1]=4 135 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [1,1,0,0,0,0|0,1,1]=4 136 B8R0.8 NCCCC(N)C(=O)O M18420 [1,1,0,0,0,0|0,0,1]=3 137 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [1,1,0,0,0,0|0,0,1]=3 138 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [1,1,0,0,0,0|0,0,1]=3 139 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [1,1,0,0,0,0|0,0,1]=3 140 B8R0.9 C=CC(N)CCC(=O)O M11617 [1,1,0,0,0,0|1,0,1]=4 141 B8R0.9 C=CC(N)CCC(=O)O M15272 [1,1,0,0,0,0|1,0,1]=4 142 B8R0.9 NCC(=O)CCC(=O)O M14958 [1,1,0,0,0,0|0,0,0]=2 143 B8R0.9 NCC(=O)NCC(=O)O M20028 [1,1,0,0,0,0|1,0,0]=3 144 B8R0.18 CCC(C(=O)O)C(=O)O M20008 [0,1,0,0,1,0|2,0,0]=4 145 B10R0.82 NCC(O)CCC(N)C(=O)O M19731 [0,1,0,0,0,1|0,0,2]=4 146 B10R0.92 CP(=O)(O)CCC(N)C(=O)O M26697 [0,1,0,0,0,1|2,0,0]=4 147 B10R0.92 CS(=N)(=O)CC[C@H](N)C(=O)O M28359 [0,1,0,0,0,1|1,0,1]=4 148 B10R0.92 NC(COP(=O)(O)O)C(=O)O M19856 [0,1,0,0,0,1|2,0,0]=4 149 B10R0.92 N[C@@H](COP(=O)(O)O)C(=O)O M14402 [0,1,0,0,0,1|2,0,0]=4 150 B10R0.165 CC(C)(CC(=O)O)CC(=O)O M20855 [0,1,0,0,0,1|2,0,0]=4 151 B10R0.165 CC(O)(CC(=O)O)CC(=O)O M14708 [0,1,0,0,0,1|2,0,0]=4 152 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O M20467 [0,2,0,0,0,0|2,0,0]=4 153 B8R1.18 CN1CC(=O)NC1=O M20017 [1,0,0,1,0,0|2,0,0]=4 154 B8R1.18 CN1CC(=O)NC1=O M27907 [1,0,0,1,0,0|2,0,0]=4 155 B8R1.18 NN1CC(=O)NC1=O M13859 [1,0,0,1,0,0|1,0,0]=3 156 B8R1.7 O=C(O)C1CCCN1 M18044 [1,0,0,1,0,0|1,0,1]=4 157 B8R1.7 O=C(O)C1CSCN1 M14520 [1,0,0,1,0,0|2,0,0]=4 158 B8R1.7 O=C(O)[C@@H]1CSCN1 M18456 [1,0,0,1,0,0|2,0,0]=4 159 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [1,0,0,1,0,0|1,0,1]=4 160 B8R1.78 NC1(C(=O)O)CCC1 M27600 [1,0,0,1,0,0|1,0,1]=4 161 B8R0.28 CC(=O)NCCC(=O)O M13947 [1,0,0,0,0,1|1,0,0]=3 162 B8R0.28 N=C(N)NCCC(=O)O M20869 [1,0,0,0,0,1|1,0,0]=3 163 B8R0.28 NC(=O)NCCC(=O)O M19721 [1,0,0,0,0,1|0,0,0]=2 164 B8R0.28 O=C(O)CCCC(=O)O M19551 [1,0,0,0,0,1|1,0,0]=3 165 B10R0.96 CC(CCC(=O)O)CC(=O)O M19985 [0,0,0,0,0,2|2,0,0]=4 166 B10R0.98 NC(CCCC(=O)O)C(=O)O M19620 [0,0,0,0,0,2|1,0,0]=3 167 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O M18287 [0,0,0,0,0,2|1,0,0]=3