0 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,0,0,0,0,0|1,0,1]=2 2 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,0,0,0,0,0|0,0,0]=0 3 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,0,0,0,0,0|0,0,0]=0 4 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,0,0,0,0,0|0,0,0]=0 5 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,0,0,0,0,0|1,0,0]=1 6 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [0,0,0,0,0,0|3,0,1]=4 7 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,0,0,0,0,0|2,0,0]=2 8 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [0,0,0,0,0,0|2,0,1]=3 9 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [0,0,0,0,0,0|2,0,1]=3 10 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [0,0,0,0,0,0|2,0,1]=3 11 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,0,0,0,0,0|2,0,1]=3 12 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] M21417 [0,0,0,0,0,0|2,0,2]=4 13 B8R0.23 N[C@@H](CS(=O)O)C(=O)O M28360 [0,0,0,0,0,0|3,0,0]=3 14 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,0,0,0,0,0|2,0,1]=3 15 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [0,0,0,0,0,0|3,0,1]=4 16 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [0,0,0,0,0,0|3,0,1]=4 17 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [0,0,0,0,0,0|3,0,1]=4 18 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [0,0,0,0,0,0|3,0,1]=4 19 B7R0.2 CC(C)C[C@H](N)CO M20355 [1,0,0,0,0,0|0,0,1]=2 20 B7R0.5 C#CCC(N)C(=O)O M22868 [1,0,0,0,0,0|0,0,2]=3 21 B7R0.5 C=CCC(C)C(=O)O M21378 [1,0,0,0,0,0|1,0,2]=4 22 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [1,0,0,0,0,0|0,0,2]=3 23 B7R0.5 CCCC(C)C(=O)O M20371 [1,0,0,0,0,0|1,0,0]=2 24 B7R0.5 CCCC(N)C(=O)O M26165 [1,0,0,0,0,0|0,0,0]=1 25 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,0,0,0,0,0|0,0,0]=1 26 B7R0.5 CC\C=C(/C)C(=O)O M21395 [1,0,0,0,0,0|1,0,2]=4 27 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,0,0,0,0,0|1,0,0]=2 28 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,0,0,0,0,0|1,0,0]=2 29 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,0,0,0,0,0|1,0,0]=2 30 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [1,0,0,0,0,0|1,0,1]=3 31 B7R0.5 NC(CCS)C(=O)O M19720 [1,0,0,0,0,0|1,0,0]=2 32 B7R0.5 NCC[C@H](N)C(=O)O M20932 [1,0,0,0,0,0|1,0,0]=2 33 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [1,0,0,0,0,0|1,0,0]=2 34 B7R0.6 CC(=O)CCC(=O)O M20243 [1,0,0,0,0,0|1,0,1]=3 35 B7R0.6 CC(=O)NCC(=O)O M19625 [1,0,0,0,0,0|2,0,1]=4 36 B7R0.6 CC(C)CCC(=O)O M27056 [1,0,0,0,0,0|0,0,0]=1 37 B7R0.6 O=C(O)CCC(=O)O M10390 [1,0,0,0,0,0|2,0,1]=4 38 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [1,0,0,0,0,0|3,0,0]=4 39 B9R0.23 COC(=O)C(O)CC(C)C M28725 [0,1,0,0,0,0|1,0,0]=2 40 B9R0.39 CN[C@H](CC(=O)O)C(=O)O M18940 [0,1,0,0,0,0|2,0,1]=4 41 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O M27985 [0,1,0,0,0,0|0,0,0]=1 42 B9R0.57 NC(CP(=O)(O)O)C(=O)O M23907 [0,1,0,0,0,0|3,0,0]=4 43 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O M19861 [0,1,0,0,0,0|3,0,0]=4 44 B9R0.79 CC(O)C(C)C(N)C(=O)O M18801 [0,1,0,0,0,0|1,0,0]=2 45 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O M20779 [0,1,0,0,0,0|1,0,0]=2 46 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,0,0,1,0,0|1,0,0]=2 47 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,0,0,1,0,0|1,0,0]=2 48 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,0,0,1,0,0|1,0,0]=2 49 B7R0.16 CC(C)C(=O)C(=O)O M19994 [0,0,0,0,1,0|1,0,1]=3 50 B7R0.16 CC(C)C(N)C(=O)O M19036 [0,0,0,0,1,0|0,0,0]=1 51 B7R0.16 CC(C)C(O)C(=O)O M19995 [0,0,0,0,1,0|1,0,0]=2 52 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [0,0,0,0,1,0|0,0,0]=1 53 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [0,0,0,0,1,0|0,0,0]=1 54 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,0,0,0,1,0|1,0,0]=2 55 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,0,0,0,1,0|1,0,0]=2 56 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,0,0,0,1,0|1,0,0]=2 57 B7R0.16 NC(C(=O)O)C(=O)O M20025 [0,0,0,0,1,0|2,0,1]=4 58 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,0,0,0,0,1|1,0,1]=3 59 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,0,0,0,0,1|1,0,1]=3 60 B9R0.7 CS(=O)CCC(N)C(=O)O M22467 [0,0,0,0,0,1|2,0,0]=3 61 B9R0.7 CS(=O)CC[C@H](N)C(=O)O M27086 [0,0,0,0,0,1|2,0,0]=3 62 B9R0.7 C[S+](C)CCC(N)C(=O)O M21253 [0,0,0,0,0,1|1,0,0]=2 63 B9R0.7 NC(=O)CCC(N)C(=O)O M15638 [0,0,0,0,0,1|2,0,1]=4 64 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M18869 [0,0,0,0,0,1|2,0,1]=4 65 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M15070 [0,0,0,0,0,1|2,0,1]=4 66 B9R0.7 NC(=O)NC[C@H](N)C(=O)O M22722 [0,0,0,0,0,1|2,0,1]=4 67 B9R0.7 NC(CCC(=O)O)C(=O)O M18825 [0,0,0,0,0,1|2,0,1]=4 68 B9R0.7 N[C@H](CCC(=O)O)C(=O)O M24704 [0,0,0,0,0,1|2,0,1]=4 69 B6R0.2 CC(=O)CC(C)C M20232 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.2 CC(C)CC(=O)O M20269 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.2 CC(C)CC(N)=O M14938 [2,0,0,0,0,0|0,0,1]=3 72 B6R0.4 C#CCCC(=O)O M15288 [2,0,0,0,0,0|0,0,2]=4 73 B6R0.4 C=CCCC(=O)O M21389 [2,0,0,0,0,0|0,0,2]=4 74 B6R0.4 CCCCC(=O)O M19748 [2,0,0,0,0,0|0,0,0]=2 75 B6R0.4 CCCCC(C)=O M20883 [2,0,0,0,0,0|1,0,0]=3 76 B6R0.4 CCOCC(=O)O M28131 [2,0,0,0,0,0|1,0,0]=3 77 B6R0.4 CSCCC(=O)O M20021 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.4 NCCCC(=O)O M15043 [2,0,0,0,0,0|1,0,0]=3 79 B6R0.3 CC(CN)C(=O)O M19753 [2,0,0,0,0,0|2,0,0]=4 80 B6R0.3 CCC(=O)C(=O)O M19854 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.3 CCC(O)C(=O)[O-] M19761 [2,0,0,0,0,0|1,0,1]=4 82 B6R0.3 CC[C@@H](N)C(=O)O M27073 [2,0,0,0,0,0|0,0,0]=2 83 B6R0.3 CC[C@H](N)C(=O)O M20001 [2,0,0,0,0,0|0,0,0]=2 84 B6R0.3 C[C@@H](CN)C(=O)O M20747 [2,0,0,0,0,0|2,0,0]=4 85 B6R0.3 C[C@@H](CN)C(=O)O M20765 [2,0,0,0,0,0|2,0,0]=4 86 B6R0.3 NC(CO)C(=O)O M18819 [2,0,0,0,0,0|1,0,0]=3 87 B6R0.3 NC(CO)C(=O)O M21581 [2,0,0,0,0,0|1,0,0]=3 88 B6R0.3 NC(CS)C(=O)O M18739 [2,0,0,0,0,0|1,0,0]=3 89 B6R0.3 NC(CS)C(=O)O M21191 [2,0,0,0,0,0|1,0,0]=3 90 B6R0.3 NCC(N)C(=O)O M19732 [2,0,0,0,0,0|1,0,0]=3 91 B6R0.3 NC[C@H](N)C(=O)O M20543 [2,0,0,0,0,0|1,0,0]=3 92 B6R0.3 NC[C@H](N)C(=O)O M20745 [2,0,0,0,0,0|1,0,0]=3 93 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [2,0,0,0,0,0|1,0,0]=3 94 B6R0.3 N[C@@H](CS)C(=O)O M24719 [2,0,0,0,0,0|1,0,0]=3 95 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [2,0,0,0,0,0|1,0,0]=3 96 B6R0.3 N[C@H](CO)C(=O)O M21605 [2,0,0,0,0,0|1,0,0]=3 97 B6R0.3 N[C@H](CS)C(=O)O M26137 [2,0,0,0,0,0|1,0,0]=3 98 B8R0.8 CCCCC(C)C(=O)O M21371 [1,1,0,0,0,0|1,0,0]=3 99 B8R0.8 CCCCC(O)C(=O)O M20063 [1,1,0,0,0,0|1,0,0]=3 100 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [1,1,0,0,0,0|0,0,0]=2 101 B8R0.8 CSCCC(N)C(=O)O M18867 [1,1,0,0,0,0|0,0,0]=2 102 B8R0.8 CSCCC(O)C(=O)[O-] M19845 [1,1,0,0,0,0|1,0,1]=4 103 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [1,1,0,0,0,0|0,0,0]=2 104 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [1,1,0,0,0,0|0,0,0]=2 105 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [1,1,0,0,0,0|0,0,0]=2 106 B8R0.8 NCCCC(N)C(=O)O M18420 [1,1,0,0,0,0|0,0,0]=2 107 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [1,1,0,0,0,0|0,0,0]=2 108 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [1,1,0,0,0,0|0,0,0]=2 109 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [1,1,0,0,0,0|0,0,0]=2 110 B8R0.9 C=CC(N)CCC(=O)O M11617 [1,1,0,0,0,0|1,0,1]=4 111 B8R0.9 C=CC(N)CCC(=O)O M15272 [1,1,0,0,0,0|1,0,1]=4 112 B8R0.9 NCC(=O)CCC(=O)O M14958 [1,1,0,0,0,0|1,0,1]=4 113 B8R0.27 CC(C)(O)C(O)C(=O)O M28415 [0,1,0,0,1,0|1,0,0]=3 114 B8R0.27 CC(C)(S)C(N)C(=O)O M14864 [0,1,0,0,1,0|0,0,0]=2 115 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O M14865 [0,1,0,0,1,0|0,0,0]=2 116 B10R0.82 NCC(O)CCC(N)C(=O)O M19731 [0,1,0,0,0,1|1,0,0]=3 117 B10R0.92 CP(=O)(O)CCC(N)C(=O)O M26697 [0,1,0,0,0,1|2,0,0]=4 118 B10R0.92 CS(=N)(=O)CC[C@H](N)C(=O)O M28359 [0,1,0,0,0,1|2,0,0]=4 119 B10R0.31 C[N+](C)(C)CC(O)CC(=O)O M18566 [0,1,0,0,0,1|2,0,0]=4 120 B10R0.31 C[N+](C)(C)C[C@@H](O)CC(=O)O M10022 [0,1,0,0,0,1|2,0,0]=4 121 B10R0.70 CC(C)C[C@@H](CN)CC(=O)O M23638 [0,1,0,0,0,1|0,0,0]=2 122 B10R0.70 CC(C)C[C@H](CN)CC(=O)O M12048 [0,1,0,0,0,1|0,0,0]=2 123 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O M20467 [0,2,0,0,0,0|2,0,0]=4 124 B8R1.5 CC1CCCCC1=O M28092 [1,0,0,1,0,0|2,0,0]=4 125 B8R1.5 NC1CCCNC1=O M26537 [1,0,0,1,0,0|1,0,0]=3 126 B8R1.7 O=C(O)C1CCCN1 M18044 [1,0,0,1,0,0|0,0,0]=2 127 B8R1.7 O=C(O)C1CSCN1 M14520 [1,0,0,1,0,0|1,0,0]=3 128 B8R1.7 O=C(O)[C@@H]1CSCN1 M18456 [1,0,0,1,0,0|1,0,0]=3 129 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [1,0,0,1,0,0|0,0,0]=2 130 B8R1.78 NC1(C(=O)O)CCC1 M27600 [1,0,0,1,0,0|0,0,0]=2 131 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 M21370 [0,0,0,1,0,1|2,0,0]=4 132 B8R0.28 CC(=O)CCC=C(C)C M29386 [1,0,0,0,0,1|1,0,1]=4 133 B8R0.28 CC(=O)NCCC(=O)O M13947 [1,0,0,0,0,1|1,0,1]=4