0 B7R0.6 CC(=O)CCC(=O)O M20243 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.6 CC(=O)NCC(=O)O M19625 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(C)CCC(=O)O M27056 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 N=C(N)NCC(=O)O M18468 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.6 NC(=O)\C=C/C(=O)O M19628 [0,0,0,0,0,0|1,0,2]=3 5 B7R0.6 O=C(O)CCC(=O)O M10390 [0,0,0,0,0,0|0,0,0]=0 6 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [0,0,0,0,0,0|1,0,1]=2 7 B7R0.6 O=C(O)\C=C/C(=O)O M19545 [0,0,0,0,0,0|0,0,2]=2 8 B7R0.6 O=C(O)\C=C\C(=O)O M17809 [0,0,0,0,0,0|0,0,2]=2 9 B7R0.6 O=C(O)\C=C\C(=O)O M18226 [0,0,0,0,0,0|0,0,2]=2 10 B7R0.6 O=C([O-])CCC(=O)[O-] M21558 [0,0,0,0,0,0|0,0,2]=2 11 B7R0.6 O=C([O-])\C=C\C(=O)[O-] M11711 [0,0,0,0,0,0|0,0,4]=4 12 B6R0.4 C#CCCC(=O)O M15288 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.4 C=CCCC(=O)O M21389 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.4 CCCCC(=O)O M19748 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.4 CCCCC(C)=O M20883 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.4 CCOCC(=O)O M28131 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.4 CSCCC(=O)O M20021 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 NCCCC(=O)O M15043 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.4 O=CNCC(=O)O M19686 [1,0,0,0,0,0|1,0,0]=2 20 B8R0.9 C=CC(N)CCC(=O)O M11617 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.9 C=CC(N)CCC(=O)O M15272 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.9 COC(=O)\C=C\C(=O)O M26304 [0,1,0,0,0,0|0,0,2]=3 23 B8R0.9 NCC(=O)CCC(=O)O M14958 [0,1,0,0,0,0|1,0,0]=2 24 B8R0.9 NCC(=O)NCC(=O)O M20028 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.23 C=C(CC(=O)O)C(=O)O M19675 [0,1,0,0,0,0|0,0,1]=2 26 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [0,1,0,0,0,0|2,0,0]=3 27 B8R0.23 CC(C)C(N)CC(=O)O M20275 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [0,1,0,0,0,0|0,0,0]=1 33 B8R0.23 CN(CC(=O)O)C(=N)N M19635 [0,1,0,0,0,0|3,0,0]=4 34 B8R0.23 CN(CC(=O)O)C(=N)N M27541 [0,1,0,0,0,0|3,0,0]=4 35 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.23 C\C(=C/C(=O)O)C(=O)O M22873 [0,1,0,0,0,0|0,0,2]=3 37 B8R0.23 C\C(=C\C(=O)O)C(=O)O M18656 [0,1,0,0,0,0|0,0,2]=3 38 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [0,1,0,0,0,0|1,0,0]=2 39 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [0,1,0,0,0,0|1,0,0]=2 40 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [0,1,0,0,0,0|1,0,0]=2 41 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,1,0,0,0,0|0,0,0]=1 42 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] M21417 [0,1,0,0,0,0|0,0,2]=3 43 B8R0.23 N[C@@H](CS(=O)O)C(=O)O M28360 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,1,0,0,0,0|0,0,0]=1 45 B8R0.23 O=C(O)CC(=O)C(=O)O M19690 [0,1,0,0,0,0|0,0,1]=2 46 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [0,1,0,0,0,0|0,0,0]=1 47 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [0,1,0,0,0,0|0,0,0]=1 48 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [0,1,0,0,0,0|0,0,0]=1 49 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [0,1,0,0,0,0|0,0,0]=1 50 B6R0.2 CC(=O)CC(=O)[O-] M19764 [0,0,0,0,1,0|1,0,1]=3 51 B6R0.2 CC(=O)CC(=O)[O-] M24625 [0,0,0,0,1,0|1,0,1]=3 52 B6R0.2 CC(C)=CC(=O)O M19993 [0,0,0,0,1,0|2,0,1]=4 53 B6R0.2 CC(C)CC(=O)O M20269 [0,0,0,0,1,0|2,0,1]=4 54 B6R0.2 CC(N)CC(=O)O M24529 [0,0,0,0,1,0|2,0,1]=4 55 B6R0.2 CC(O)CC(=O)O M19752 [0,0,0,0,1,0|1,0,1]=3 56 B6R0.2 CN(C)CC(=O)O M17822 [0,0,0,0,1,0|3,0,0]=4 57 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,0,0,0,1,0|1,0,1]=3 58 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,0,0,0,1,0|1,0,1]=3 59 B6R0.2 O=C(O)CC(=O)O M20038 [0,0,0,0,1,0|0,0,0]=1 60 B8R0.28 CC(=O)CCC=C(C)C M29386 [0,0,0,0,0,1|3,0,0]=4 61 B8R0.28 CC(=O)NCCC(=O)O M13947 [0,0,0,0,0,1|1,0,0]=2 62 B8R0.28 N=C(N)NCCC(=O)O M20869 [0,0,0,0,0,1|2,0,0]=3 63 B8R0.28 NC(=O)NCCC(=O)O M19721 [0,0,0,0,0,1|1,0,0]=2 64 B8R0.28 O=C(O)CCCC(=O)O M19551 [0,0,0,0,0,1|0,0,0]=1 65 B5R0.1 CCCC(=O)O M19749 [2,0,0,0,0,0|0,0,1]=3 66 B5R0.1 CCCC(=O)[O-] M12232 [2,0,0,0,0,0|0,0,2]=4 67 B5R0.1 CNCC(=O)O M17800 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.1 C[C@H](O)CCO M23286 [2,0,0,0,0,0|1,0,1]=4 69 B5R0.1 C\C=C\C(=O)O M19987 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.1 NCCC(=O)O M10320 [2,0,0,0,0,0|1,0,0]=3 71 B5R0.1 NCCS(=O)O M20061 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.1 NOCC(=O)O M20571 [2,0,0,0,0,0|2,0,0]=4 73 B7R0.2 NCC(O)CC(=O)O M16625 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.3 COC(=O)CCCN M27562 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.4 CCCCCC(=O)O M19562 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.4 NCCCCC(=O)O M19658 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.5 C#CCC(N)C(=O)O M22868 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.5 C=CCC(C)C(=O)O M21378 [1,1,0,0,0,0|1,0,0]=3 79 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [1,1,0,0,0,0|1,0,0]=3 80 B7R0.5 CCCC(C)C(=O)O M20371 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.5 CCCC(N)C(=O)O M26165 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,1,0,0,0,0|1,0,1]=4 83 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,1,0,0,0,0|2,0,0]=4 84 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,1,0,0,0,0|2,0,0]=4 85 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.5 NC(CCS)C(=O)O M19720 [1,1,0,0,0,0|0,1,1]=4 88 B7R0.5 NCC[C@H](N)C(=O)O M20932 [1,1,0,0,0,0|1,0,1]=4 89 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [1,1,0,0,0,0|0,0,1]=3 90 B7R0.9 CC(C)(O)CC(=O)O M15365 [0,1,0,0,1,0|1,0,1]=4 91 B7R0.9 O=C(O)CP(=O)(O)O M19685 [0,1,0,0,1,0|1,0,0]=3 92 B7R0.16 CC(C(=O)O)C(=O)O M19615 [0,1,0,0,1,0|0,0,0]=2 93 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,1,0,0,1,0|1,0,1]=4 94 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,1,0,0,1,0|1,0,1]=4 95 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,1,0,0,1,0|1,0,1]=4 96 B7R0.16 NC(C(=O)O)C(=O)O M20025 [0,1,0,0,1,0|0,0,0]=2 97 B9R0.1 COC(=O)CCCC(=O)O M19568 [0,1,0,0,0,1|0,0,0]=2 98 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,1,0,0,0,1|1,0,0]=3 99 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,1,0,0,0,1|1,0,0]=3 100 B9R0.7 CC(CCC(=O)O)C(=O)O M19852 [0,1,0,0,0,1|0,0,0]=2 101 B9R0.7 CC(CCC(=O)O)C(=O)O M19999 [0,1,0,0,0,1|0,0,0]=2 102 B9R0.7 CS(=O)CCC(N)C(=O)O M22467 [0,1,0,0,0,1|2,0,0]=4 103 B9R0.7 CS(=O)CC[C@H](N)C(=O)O M27086 [0,1,0,0,0,1|2,0,0]=4 104 B9R0.7 NC(=O)CCC(N)C(=O)O M15638 [0,1,0,0,0,1|1,0,0]=3 105 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M18869 [0,1,0,0,0,1|1,0,0]=3 106 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M15070 [0,1,0,0,0,1|1,0,0]=3 107 B9R0.7 NC(=O)NC[C@H](N)C(=O)O M22722 [0,1,0,0,0,1|1,0,0]=3 108 B9R0.7 NC(CCC(=O)O)C(=O)O M18825 [0,1,0,0,0,1|0,0,0]=2 109 B9R0.7 NC(CCC(=O)O)C(=O)[O-] M27259 [0,1,0,0,0,1|0,0,1]=3 110 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] M18010 [0,1,0,0,0,1|0,0,1]=3 111 B9R0.7 N[C@H](CCC(=O)O)C(=O)O M24704 [0,1,0,0,0,1|0,0,0]=2 112 B9R0.7 O=C(O)CCC(=O)C(=O)O M20576 [0,1,0,0,0,1|0,0,0]=2 113 B9R0.7 O=C(O)CCC(=O)C(=O)O M27361 [0,1,0,0,0,1|0,0,0]=2 114 B9R0.7 O=C(O)CCC(=O)C(=O)[O-] M19760 [0,1,0,0,0,1|0,0,1]=3 115 B9R0.7 O=C(O)CNC(=O)C(=O)O M27438 [0,1,0,0,0,1|0,0,1]=3 116 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] M24363 [0,1,0,0,0,1|0,0,2]=4 117 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M15402 [0,1,0,0,0,1|0,0,2]=4 118 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M27446 [0,1,0,0,0,1|0,0,2]=4 119 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] M10168 [0,1,0,0,0,1|0,0,2]=4 120 B9R0.53 CC(CC(=O)O)CC(=O)O M19647 [0,1,0,0,0,1|0,0,0]=2 121 B9R0.53 O=C(O)CC(=O)CC(=O)O M20272 [0,1,0,0,0,1|0,0,0]=2 122 B9R0.53 O=C(O)CC(O)CC(=O)O M24650 [0,1,0,0,0,1|0,0,0]=2 123 B9R0.56 O=C(O)CNCP(=O)(O)O M27176 [0,1,0,0,0,1|1,0,0]=3 124 B9R0.23 CN(CC(=O)O)C(=O)CN M24219 [0,2,0,0,0,0|2,0,0]=4 125 B9R0.24 COC(=O)CCC(=O)CN M19892 [0,2,0,0,0,0|1,0,0]=3 126 B9R0.24 COC(=O)CCC(=O)OC M20376 [0,2,0,0,0,0|0,0,0]=2 127 B9R0.24 COC(=O)\C=C\C(=O)OC M15362 [0,2,0,0,0,0|0,0,2]=4 128 B9R0.42 OCC(=O)OC(C)C(=O)O M27104 [0,2,0,0,0,0|1,0,0]=3 129 B9R0.11 CC(O)(CC(=O)[O-])C(=O)[O-] M19867 [0,2,0,0,0,0|0,0,2]=4 130 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O M15331 [0,2,0,0,0,0|2,0,0]=4 131 B9R0.39 CC(=O)N[C@H](CS)C(=O)O M28158 [0,2,0,0,0,0|2,0,0]=4 132 B9R0.39 CN[C@H](CC(=O)O)C(=O)O M18940 [0,2,0,0,0,0|0,0,0]=2 133 B9R0.57 NC(CP(=O)(O)O)C(=O)O M23907 [0,2,0,0,0,0|1,0,0]=3 134 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O M19861 [0,2,0,0,0,0|1,0,0]=3 135 B9R0.79 CC(O)C(C)C(N)C(=O)O M18801 [0,2,0,0,0,0|1,0,1]=4 136 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O M20779 [0,2,0,0,0,0|1,0,1]=4 137 B9R0.79 O=C(O)C(O)C(O)C(=O)O M20459 [0,2,0,0,0,0|0,0,0]=2 138 B9R0.79 O=C(O)[C@@H](O)[C@@H](O)C(=O)O M19864 [0,2,0,0,0,0|0,0,0]=2 139 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O M19565 [0,2,0,0,0,0|0,0,0]=2 140 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O M19866 [0,2,0,0,0,0|0,0,0]=2 141 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O M13963 [0,2,0,0,0,0|0,0,0]=2 142 B9R0.79 O=C(O)\C(O)=C(/O)C(=O)O M19897 [0,2,0,0,0,0|0,0,2]=4 143 B9R0.79 O=C([O-])C(O)C(O)C(=O)O M19212 [0,2,0,0,0,0|0,0,1]=3 144 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] M20056 [0,2,0,0,0,0|0,0,2]=4 145 B7R1.2 CC1=CCC(=O)O1 M21296 [1,0,0,1,0,0|1,0,1]=4 146 B7R1.2 O=C1CCC(=O)O1 M27015 [1,0,0,1,0,0|0,0,0]=2 147 B7R1.3 O=C1CCCCO1 M19622 [1,0,0,1,0,0|1,0,1]=4 148 B7R1.18 O=C(O)C1CCN1 M21404 [1,0,0,1,0,0|1,0,1]=4 149 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [1,0,0,1,0,0|1,0,1]=4 150 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,0,0,1,0,1|1,0,1]=4 151 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,0,0,1,0,1|1,0,1]=4 152 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,0,0,1,0,1|1,0,1]=4 153 B9R1.35 O=C1CCC(C(=O)O)N1 M28638 [0,0,0,1,0,1|1,0,0]=3 154 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M16901 [0,0,0,1,0,1|1,0,0]=3 155 B9R1.35 O=C1CC[C@H](C(=O)O)N1 M19602 [0,0,0,1,0,1|1,0,0]=3 156 B9R1.35 O=C1N[C@H](C(=O)O)CS1 M20115 [0,0,0,1,0,1|1,0,0]=3 157 B5R0.5 CC(=O)C(=O)O M19559 [0,0,0,0,2,0|1,0,0]=3 158 B5R0.5 CC(=O)C(=O)[O-] M14821 [0,0,0,0,2,0|1,0,1]=4 159 B5R0.5 CC(=O)C(=O)[O-] M20910 [0,0,0,0,2,0|1,0,1]=4 160 B5R0.5 CC(=O)C(C)=O M19605 [0,0,0,0,2,0|2,0,0]=4 161 B5R0.5 C[C@@H](O)C(=O)O M23238 [0,0,0,0,2,0|1,0,1]=4 162 B5R0.5 C[C@H](O)C(=O)O M19665 [0,0,0,0,2,0|1,0,1]=4 163 B5R0.5 NC(=O)C(=O)[O-] M22595 [0,0,0,0,2,0|1,0,1]=4 164 B5R0.5 O=C(O)C(=O)O M18023 [0,0,0,0,2,0|0,0,0]=2 165 B5R0.5 O=C(O)C(=O)O M19862 [0,0,0,0,2,0|0,0,0]=2 166 B9R0.55 CC(=O)NCCCC(=O)O M19755 [0,0,0,0,0,2|1,0,0]=3 167 B9R0.55 N=C(N)NCCCC(=O)O M19717 [0,0,0,0,0,2|2,0,0]=4 168 B9R0.55 O=C(O)CCCCC(=O)O M10971 [0,0,0,0,0,2|0,0,0]=2 169 B9R0.55 O=C(O)CCCCC(=O)O M20645 [0,0,0,0,0,2|0,0,0]=2 170 B9R0.55 O=C(O)C\C=C\CC(=O)O M20035 [0,0,0,0,0,2|0,0,0]=2 171 B9R0.55 O=C(O)\C=C/C=C/C(=O)O M20235 [0,0,0,0,0,2|0,0,2]=4 172 B9R0.55 O=C(O)\C=C\C=C\C(=O)O M20676 [0,0,0,0,0,2|0,0,2]=4