0 B8R0.2 CCC(C)C(=O)C(=O)O M21412 [0,0,0,0,0,0|1,0,1]=2 1 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O M24252 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O M20000 [0,0,0,0,0,0|0,0,0]=0 3 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M15808 [0,0,0,0,0,0|0,0,0]=0 4 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO M19970 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.2 NCC(O)CC(=O)O M16625 [1,0,0,0,0,0|2,0,0]=3 6 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [1,0,0,0,0,0|3,0,0]=4 7 B7R0.5 C#CCC(N)C(=O)O M22868 [1,0,0,0,0,0|0,0,2]=3 8 B7R0.5 C=CCC(C)C(=O)O M21378 [1,0,0,0,0,0|1,0,2]=4 9 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [1,0,0,0,0,0|0,0,2]=3 10 B7R0.5 CCCC(C)C(=O)O M20371 [1,0,0,0,0,0|1,0,0]=2 11 B7R0.5 CCCC(N)C(=O)O M26165 [1,0,0,0,0,0|0,0,0]=1 12 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,0,0,0,0,0|0,0,0]=1 13 B7R0.5 CC\C=C(/C)C(=O)O M21395 [1,0,0,0,0,0|1,0,2]=4 14 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,0,0,0,0,0|1,0,0]=2 15 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,0,0,0,0,0|1,0,0]=2 16 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,0,0,0,0,0|1,0,0]=2 17 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [1,0,0,0,0,0|1,0,1]=3 18 B7R0.5 NC(CCS)C(=O)O M19720 [1,0,0,0,0,0|1,0,0]=2 19 B7R0.5 NCC[C@H](N)C(=O)O M20932 [1,0,0,0,0,0|1,0,0]=2 20 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [1,0,0,0,0,0|1,0,0]=2 21 B7R0.16 CC(C)C(=O)C(=O)O M19994 [1,0,0,0,0,0|1,0,1]=3 22 B7R0.16 CC(C)C(N)C(=O)O M19036 [1,0,0,0,0,0|0,0,0]=1 23 B7R0.16 CC(C)C(O)C(=O)O M19995 [1,0,0,0,0,0|1,0,0]=2 24 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [1,0,0,0,0,0|0,0,0]=1 25 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [1,0,0,0,0,0|0,0,0]=1 26 B7R0.16 CC(O)C(N)C(=O)O M19037 [1,0,0,0,0,0|1,0,0]=2 27 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [1,0,0,0,0,0|1,0,0]=2 28 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [1,0,0,0,0,0|1,0,0]=2 29 B7R0.16 NC(C(=O)O)C(=O)O M20025 [1,0,0,0,0,0|2,0,1]=4 30 B9R0.27 O=C(CO)[C@@H](O)[C@H](O)CO M29609 [0,1,0,0,0,0|3,0,0]=4 31 B9R0.79 CC(O)C(C)C(N)C(=O)O M18801 [0,1,0,0,0,0|0,0,0]=1 32 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O M20779 [0,1,0,0,0,0|0,0,0]=1 33 B9R1.37 CC1=C(O)C(=O)OC1C M29425 [0,0,0,1,0,0|1,0,2]=4 34 B9R1.41 CN1CCC[C@H]1C(=O)O M28313 [0,0,0,1,0,0|2,0,0]=3 35 B6R0.2 CC(=O)CC(C)C M20232 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.2 CC(C)=CC(=O)O M19993 [2,0,0,0,0,0|0,0,2]=4 37 B6R0.2 CC(C)CC(=O)O M20269 [2,0,0,0,0,0|0,0,0]=2 38 B6R0.2 CC(C)CC(N)=O M14938 [2,0,0,0,0,0|1,0,0]=3 39 B6R0.2 CC(N)CC(=O)O M24529 [2,0,0,0,0,0|1,0,0]=3 40 B6R0.2 CC(O)CC(=O)O M19752 [2,0,0,0,0,0|1,0,0]=3 41 B6R0.2 CN(C)CC(=O)O M17822 [2,0,0,0,0,0|1,0,0]=3 42 B6R0.2 C[C@@H](O)CC(=O)O M20064 [2,0,0,0,0,0|1,0,0]=3 43 B6R0.2 C[C@H](O)CC(=O)O M26587 [2,0,0,0,0,0|1,0,0]=3 44 B6R0.4 C#CCCC(=O)O M15288 [2,0,0,0,0,0|0,0,2]=4 45 B6R0.4 C=CCCC(=O)O M21389 [2,0,0,0,0,0|0,0,2]=4 46 B6R0.4 CCCCC(=O)O M19748 [2,0,0,0,0,0|0,0,0]=2 47 B6R0.4 CCCCC(C)=O M20883 [2,0,0,0,0,0|1,0,0]=3 48 B6R0.4 CCOCC(=O)O M28131 [2,0,0,0,0,0|1,0,0]=3 49 B6R0.4 CSCCC(=O)O M20021 [2,0,0,0,0,0|1,0,0]=3 50 B6R0.4 NCCCC(=O)O M15043 [2,0,0,0,0,0|1,0,0]=3 51 B6R0.3 CC(CN)C(=O)O M19753 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.3 CCC(=O)C(=O)O M19854 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.3 CCC(O)C(=O)[O-] M19761 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.3 CC[C@@H](N)C(=O)O M27073 [2,0,0,0,0,0|0,0,0]=2 55 B6R0.3 CC[C@H](N)C(=O)O M20001 [2,0,0,0,0,0|0,0,0]=2 56 B6R0.3 C[C@@H](CN)C(=O)O M20747 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.3 C[C@@H](CN)C(=O)O M20765 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.3 NC(CO)C(=O)O M18819 [2,0,0,0,0,0|1,0,0]=3 59 B6R0.3 NC(CO)C(=O)O M21581 [2,0,0,0,0,0|1,0,0]=3 60 B6R0.3 NC(CS)C(=O)O M18739 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.3 NC(CS)C(=O)O M21191 [2,0,0,0,0,0|1,0,0]=3 62 B6R0.3 NCC(N)C(=O)O M19732 [2,0,0,0,0,0|1,0,0]=3 63 B6R0.3 NC[C@H](N)C(=O)O M20543 [2,0,0,0,0,0|1,0,0]=3 64 B6R0.3 NC[C@H](N)C(=O)O M20745 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [2,0,0,0,0,0|1,0,0]=3 66 B6R0.3 N[C@@H](CS)C(=O)O M24719 [2,0,0,0,0,0|1,0,0]=3 67 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [2,0,0,0,0,0|1,0,0]=3 68 B6R0.3 N[C@H](CO)C(=O)O M21605 [2,0,0,0,0,0|1,0,0]=3 69 B6R0.3 N[C@H](CS)C(=O)O M26137 [2,0,0,0,0,0|1,0,0]=3 70 B8R0.5 CCOC(=O)CC(=O)O M19544 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.23 CC(C)C(N)CC(=O)O M20275 [1,1,0,0,0,0|1,0,0]=3 72 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.8 CCCCC(C)C(=O)O M21371 [1,1,0,0,0,0|1,0,0]=3 74 B8R0.8 CCCCC(O)C(=O)O M20063 [1,1,0,0,0,0|1,0,0]=3 75 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [1,1,0,0,0,0|0,0,0]=2 76 B8R0.8 CSCCC(N)C(=O)O M18867 [1,1,0,0,0,0|0,0,0]=2 77 B8R0.8 CSCCC(O)C(=O)[O-] M19845 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [1,1,0,0,0,0|0,0,0]=2 79 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [1,1,0,0,0,0|0,0,0]=2 80 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [1,1,0,0,0,0|0,0,0]=2 81 B8R0.8 NCCCC(N)C(=O)O M18420 [1,1,0,0,0,0|0,0,0]=2 82 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [1,1,0,0,0,0|0,0,0]=2 83 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [1,1,0,0,0,0|0,0,0]=2 84 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [1,1,0,0,0,0|0,0,0]=2 85 B8R0.27 CC(C)(O)C(O)C(=O)O M28415 [1,1,0,0,0,0|1,0,0]=3 86 B8R0.27 CC(C)(S)C(N)C(=O)O M14864 [1,1,0,0,0,0|0,0,0]=2 87 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O M14865 [1,1,0,0,0,0|0,0,0]=2 88 B8R1.1 CCC1CCC(=O)O1 M21388 [1,0,0,1,0,0|2,0,0]=4 89 B8R1.4 CC1CCNC(=N)C1 M27452 [1,0,0,1,0,0|2,0,0]=4 90 B8R1.5 CC1CCCCC1=O M28092 [1,0,0,1,0,0|2,0,0]=4 91 B8R1.5 NC1CCCNC1=O M26537 [1,0,0,1,0,0|1,0,0]=3 92 B8R1.7 O=C(O)C1CCCN1 M18044 [1,0,0,1,0,0|0,0,0]=2 93 B8R1.7 O=C(O)C1CSCN1 M14520 [1,0,0,1,0,0|1,0,0]=3 94 B8R1.7 O=C(O)[C@@H]1CSCN1 M18456 [1,0,0,1,0,0|1,0,0]=3 95 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [1,0,0,1,0,0|0,0,0]=2 96 B8R1.78 NC1(C(=O)O)CCC1 M27600 [1,0,0,1,0,0|0,0,0]=2 97 B10R1.34 O=C1O[C@H](CO)[C@@H](O)[C@H]1O M24514 [0,1,0,1,0,0|2,0,0]=4 98 B10R1.128 C[N+]1(C)CCC[C@H]1C(=O)O M18531 [0,1,0,1,0,0|2,0,0]=4 99 B10R0.82 NCC(O)CCC(N)C(=O)O M19731 [0,0,0,0,0,2|2,0,0]=4