0 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,0,0,0,0,0|2,0,0]=2 1 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.7 CC(CCC(=O)O)C(=O)O M19852 [0,0,0,0,0,0|2,0,0]=2 3 B9R0.7 CC(CCC(=O)O)C(=O)O M19999 [0,0,0,0,0,0|2,0,0]=2 4 B9R0.7 CS(=O)CCC(N)C(=O)O M22467 [0,0,0,0,0,0|2,0,0]=2 5 B9R0.7 CS(=O)CC[C@H](N)C(=O)O M27086 [0,0,0,0,0,0|2,0,0]=2 6 B9R0.7 C[S+](C)CCC(N)C(=O)O M21253 [0,0,0,0,0,0|3,0,0]=3 7 B9R0.7 NC(=O)CCC(N)C(=O)O M15638 [0,0,0,0,0,0|0,0,0]=0 8 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M18869 [0,0,0,0,0,0|0,0,0]=0 9 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M15070 [0,0,0,0,0,0|0,0,0]=0 10 B9R0.7 NC(=O)NC[C@H](N)C(=O)O M22722 [0,0,0,0,0,0|1,0,0]=1 11 B9R0.7 NC(CCC(=O)O)C(=O)O M18825 [0,0,0,0,0,0|1,0,0]=1 12 B9R0.7 NC(CCC(=O)O)C(=O)[O-] M27259 [0,0,0,0,0,0|1,0,1]=2 13 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] M18010 [0,0,0,0,0,0|1,0,1]=2 14 B9R0.7 N[C@H](CCC(=O)O)C(=O)O M24704 [0,0,0,0,0,0|1,0,0]=1 15 B9R0.7 O=C(O)CCC(=O)C(=O)O M20576 [0,0,0,0,0,0|2,0,1]=3 16 B9R0.7 O=C(O)CCC(=O)C(=O)O M27361 [0,0,0,0,0,0|2,0,1]=3 17 B9R0.7 O=C(O)CCC(=O)C(=O)[O-] M19760 [0,0,0,0,0,0|2,0,2]=4 18 B9R0.7 O=C(O)CNC(=O)C(=O)O M27438 [0,0,0,0,0,0|3,0,1]=4 19 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] M24363 [0,0,0,0,0,0|2,0,2]=4 20 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M15402 [0,0,0,0,0,0|2,0,1]=3 21 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M27446 [0,0,0,0,0,0|2,0,1]=3 22 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] M10168 [0,0,0,0,0,0|2,0,1]=3 23 B8R0.8 CCCCC(C)C(=O)O M21371 [1,0,0,0,0,0|2,0,1]=4 24 B8R0.8 CCCCC(O)C(=O)O M20063 [1,0,0,0,0,0|2,0,1]=4 25 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [1,0,0,0,0,0|1,0,1]=3 26 B8R0.8 CSCCC(N)C(=O)O M18867 [1,0,0,0,0,0|2,0,0]=3 27 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [1,0,0,0,0,0|2,0,0]=3 28 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [1,0,0,0,0,0|2,0,0]=3 29 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [1,0,0,0,0,0|2,0,0]=3 30 B8R0.8 NCCCC(N)C(=O)O M18420 [1,0,0,0,0,0|0,0,1]=2 31 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [1,0,0,0,0,0|0,0,1]=2 32 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [1,0,0,0,0,0|0,0,1]=2 33 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [1,0,0,0,0,0|0,0,1]=2 34 B8R0.9 C=CC(N)CCC(=O)O M11617 [1,0,0,0,0,0|2,0,0]=3 35 B8R0.9 C=CC(N)CCC(=O)O M15272 [1,0,0,0,0,0|2,0,0]=3 36 B8R0.28 CC(=O)NCCC(=O)O M13947 [1,0,0,0,0,0|2,0,0]=3 37 B8R0.28 N=C(N)NCCC(=O)O M20869 [1,0,0,0,0,0|2,0,0]=3 38 B8R0.28 NC(=O)NCCC(=O)O M19721 [1,0,0,0,0,0|1,0,0]=2 39 B8R0.28 O=C(O)CCCC(=O)O M19551 [1,0,0,0,0,0|1,0,0]=2 40 B10R0.82 NCC(O)CCC(N)C(=O)O M19731 [0,1,0,0,0,0|0,0,2]=3 41 B10R0.92 CP(=O)(O)CCC(N)C(=O)O M26697 [0,1,0,0,0,0|2,0,0]=3 42 B10R0.92 CS(=N)(=O)CC[C@H](N)C(=O)O M28359 [0,1,0,0,0,0|1,0,1]=3 43 B10R0.92 NC(COP(=O)(O)O)C(=O)O M19856 [0,1,0,0,0,0|3,0,0]=4 44 B10R0.92 N[C@@H](COP(=O)(O)O)C(=O)O M14402 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.23 C=C(CC(=O)O)C(=O)O M19675 [0,0,0,0,1,0|2,0,1]=4 46 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [0,0,0,0,1,0|3,0,0]=4 47 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,0,0,0,1,0|2,0,1]=4 48 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,0,0,0,1,0|2,0,1]=4 49 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,0,0,0,1,0|2,0,1]=4 50 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [0,0,0,0,1,0|2,0,0]=3 51 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,0,0,0,1,0|2,0,0]=3 52 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [0,0,0,0,1,0|0,0,0]=1 53 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [0,0,0,0,1,0|0,0,0]=1 54 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [0,0,0,0,1,0|0,0,0]=1 55 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,0,0,0,1,0|1,0,0]=2 56 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] M21417 [0,0,0,0,1,0|1,0,1]=3 57 B8R0.23 N[C@@H](CS(=O)O)C(=O)O M28360 [0,0,0,0,1,0|2,0,0]=3 58 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,0,0,0,1,0|1,0,0]=2 59 B8R0.23 O=C(O)CC(=O)C(=O)O M19690 [0,0,0,0,1,0|2,0,1]=4 60 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [0,0,0,0,1,0|2,0,0]=3 61 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [0,0,0,0,1,0|2,0,0]=3 62 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [0,0,0,0,1,0|2,0,0]=3 63 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [0,0,0,0,1,0|2,0,0]=3 64 B10R0.96 CC(CCC(=O)O)CC(=O)O M19985 [0,0,0,0,0,1|2,0,0]=3 65 B10R0.98 NC(CCCC(=O)O)C(=O)O M19620 [0,0,0,0,0,1|1,0,0]=2 66 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O M18287 [0,0,0,0,0,1|1,0,0]=2 67 B10R0.98 O=C(O)CCCC(=O)C(=O)O M19687 [0,0,0,0,0,1|2,0,1]=4 68 B7R0.4 CCCCCC(=O)O M19562 [2,0,0,0,0,0|1,0,1]=4 69 B7R0.4 NCCCCC(=O)O M19658 [2,0,0,0,0,0|0,0,1]=3 70 B7R0.5 C#CCC(N)C(=O)O M22868 [2,0,0,0,0,0|0,0,2]=4 71 B7R0.5 C=CCC(C)C(=O)O M21378 [2,0,0,0,0,0|1,0,1]=4 72 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [2,0,0,0,0,0|0,0,1]=3 73 B7R0.5 CCCC(C)C(=O)O M20371 [2,0,0,0,0,0|1,0,1]=4 74 B7R0.5 CCCC(N)C(=O)O M26165 [2,0,0,0,0,0|0,0,1]=3 75 B7R0.5 CCC[C@H](N)C(=O)O M19655 [2,0,0,0,0,0|0,0,1]=3 76 B7R0.5 CNC[C@H](N)C(=O)O M23698 [2,0,0,0,0,0|1,0,1]=4 77 B7R0.5 CSC[C@H](N)C(=O)O M21402 [2,0,0,0,0,0|1,0,1]=4 78 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [2,0,0,0,0,0|1,0,1]=4 79 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [2,0,0,0,0,0|0,0,2]=4 80 B7R0.5 NC(CCS)C(=O)O M19720 [2,0,0,0,0,0|0,1,0]=3 81 B7R0.5 NCC[C@H](N)C(=O)O M20932 [2,0,0,0,0,0|0,0,0]=2 82 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [2,0,0,0,0,0|0,0,1]=3 83 B9R0.47 C=CCSC[C@H](N)C(=O)O M18241 [1,1,0,0,0,0|1,0,0]=3 84 B9R0.47 CCSCC[C@H](N)C(=O)O M23462 [1,1,0,0,0,0|1,0,1]=4 85 B9R0.47 NCCCCC(N)C(=O)O M18826 [1,1,0,0,0,0|0,0,1]=3 86 B9R0.47 NCCCC[C@H](N)C(=O)O M21400 [1,1,0,0,0,0|0,0,1]=3 87 B9R0.1 COC(=O)CCCC(=O)O M19568 [1,1,0,0,0,0|1,0,0]=3 88 B9R0.53 CC(CC(=O)O)CC(=O)O M19647 [1,1,0,0,0,0|1,0,0]=3 89 B9R0.53 O=C(O)CC(=O)CC(=O)O M20272 [1,1,0,0,0,0|1,0,1]=4 90 B9R0.53 O=C(O)CC(O)CC(=O)O M24650 [1,1,0,0,0,0|1,0,0]=3 91 B9R0.39 CN[C@H](CC(=O)O)C(=O)O M18940 [0,1,0,0,1,0|1,0,0]=3 92 B9R0.57 NC(CP(=O)(O)O)C(=O)O M23907 [0,1,0,0,1,0|2,0,0]=4 93 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O M19861 [0,1,0,0,1,0|2,0,0]=4 94 B9R0.79 O=C(O)C(O)C(O)C(=O)O M20459 [0,1,0,0,1,0|2,0,0]=4 95 B9R0.79 O=C(O)[C@@H](O)[C@@H](O)C(=O)O M19864 [0,1,0,0,1,0|2,0,0]=4 96 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O M19565 [0,1,0,0,1,0|2,0,0]=4 97 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O M19866 [0,1,0,0,1,0|2,0,0]=4 98 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O M13963 [0,1,0,0,1,0|2,0,0]=4 99 B9R0.79 O=C([O-])C(O)C(O)C(=O)O M19212 [0,1,0,0,1,0|2,0,0]=4 100 B11R0.109 N=C(NO)NCC[C@H](N)C(=O)O M24211 [0,1,0,0,0,1|1,0,0]=3 101 B11R0.109 N=C(NO)NCC[C@H](N)C(=O)O M26337 [0,1,0,0,0,1|1,0,0]=3 102 B11R0.150 NC(CNC(=O)C(=O)O)C(=O)O M21815 [0,1,0,0,0,1|1,0,1]=4 103 B11R0.150 N[C@@H](CNC(=O)C(=O)O)C(=O)O M18743 [0,1,0,0,0,1|1,0,1]=4 104 B11R0.318 NC(CCCP(=O)(O)O)C(=O)O M22758 [0,1,0,0,0,1|2,0,0]=4 105 B11R0.318 N[C@H](CCCP(=O)(O)O)C(=O)O M24788 [0,1,0,0,0,1|2,0,0]=4 106 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC M20917 [0,2,0,0,0,0|1,0,0]=3 107 B11R0.141 CCNC(=O)CC[C@H](N)C(=O)O M18402 [0,2,0,0,0,0|0,0,0]=2 108 B11R0.141 [N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O M29606 [0,2,0,0,0,0|1,0,1]=4 109 B9R1.6 O=C(O)C1CCCCN1 M19618 [1,0,0,1,0,0|1,0,1]=4 110 B9R1.6 O=C(O)[C@@H]1CCCCN1 M19590 [1,0,0,1,0,0|1,0,1]=4 111 B9R1.35 O=C1CCC(C(=O)O)N1 M28638 [1,0,0,1,0,0|0,0,0]=2 112 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M16901 [1,0,0,1,0,0|0,0,0]=2 113 B9R1.35 O=C1CC[C@H](C(=O)O)N1 M19602 [1,0,0,1,0,0|0,0,0]=2 114 B9R1.35 O=C1N[C@H](C(=O)O)CS1 M20115 [1,0,0,1,0,0|1,0,0]=3 115 B9R1.163 NC1(C(=O)O)CCCC1 M28811 [1,0,0,1,0,0|1,0,1]=4 116 B11R1.1389 N[C@]1(C(=O)O)C[C@@H](C(=O)O)C1 M17168 [0,1,0,1,0,0|1,0,0]=3 117 B11R1.1389 N[C@]1(C(=O)O)C[C@H](C(=O)O)C1 M17584 [0,1,0,1,0,0|1,0,0]=3 118 B7R0.16 CC(C(=O)O)C(=O)O M19615 [0,0,0,0,2,0|2,0,0]=4 119 B7R0.16 NC(C(=O)O)C(=O)O M20025 [0,0,0,0,2,0|1,0,0]=3 120 B9R0.55 CC(=O)NCCCC(=O)O M19755 [1,0,0,0,0,1|1,0,0]=3 121 B9R0.55 N=C(N)NCCCC(=O)O M19717 [1,0,0,0,0,1|1,0,0]=3 122 B9R0.55 O=C(O)CCCCC(=O)O M10971 [1,0,0,0,0,1|1,0,0]=3 123 B9R0.55 O=C(O)CCCCC(=O)O M20645 [1,0,0,0,0,1|1,0,0]=3 124 B9R0.55 O=C(O)C\C=C\CC(=O)O M20035 [1,0,0,0,0,1|1,0,1]=4 125 B11R0.29 N=C(N)NCCCC(N)C(=O)O M22485 [0,0,0,0,0,2|1,0,0]=3 126 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O M10428 [0,0,0,0,0,2|1,0,0]=3 127 B11R0.29 N=C(N)NCCC[C@H](N)C(N)=O M18053 [0,0,0,0,0,2|2,0,0]=4 128 B11R0.29 N=C(N)NOCC[C@H](N)C(=O)O M20417 [0,0,0,0,0,2|1,0,0]=3 129 B11R0.29 NC(=O)NCCCC(N)C(=O)O M18924 [0,0,0,0,0,2|0,0,0]=2 130 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O M19600 [0,0,0,0,0,2|0,0,0]=2 131 B11R0.29 NC(N)=NCCCC(N)C(=O)O M19068 [0,0,0,0,0,2|1,0,0]=3