0 B9R0.47 C=CCSC[C@H](N)C(=O)O C16759 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.47 CCSCC[C@H](N)C(=O)O C11227 [0,0,0,0,0,0|2,0,2]=4 2 B9R0.47 CSCCC[C@H](N)C(=O)O C17213 [0,0,0,0,0,0|2,0,1]=3 3 B9R0.47 CSCCC[C@H](N)C(=O)O C21534 [0,0,0,0,0,0|2,0,1]=3 4 B9R0.47 NCCCCC(N)C(=O)O C16440 [0,0,0,0,0,0|2,0,1]=3 5 B9R0.47 NCCCC[C@@H](N)C(=O)O C00739 [0,0,0,0,0,0|2,0,1]=3 6 B9R0.47 NCCCC[C@H](N)C(=O)O C00047 [0,0,0,0,0,0|2,0,1]=3 7 B9R0.47 NCCCC[C@H](N)C(N)=O C01930 [0,0,0,0,0,0|3,0,1]=4 8 B9R0.47 N[C@@H](CCCC=O)C(=O)O C04076 [0,0,0,0,0,0|2,0,0]=2 9 B9R0.47 N[C@@H](CCCNO)C(=O)O C20850 [0,0,0,0,0,0|3,0,0]=3 10 B8R0.7 CCCCCCC(=O)O C17714 [1,0,0,0,0,0|1,0,2]=4 11 B8R0.7 NCCCCCC(=O)O C02378 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.7 O=C(O)CCCCCO C06103 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.7 O=CCCCCC(=O)O C06102 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.8 CCCC[C@H](N)C(=O)O C01933 [1,0,0,0,0,0|0,0,2]=3 15 B8R0.8 CSCCC(N)C(=O)O C01733 [1,0,0,0,0,0|1,0,1]=3 16 B8R0.8 CSCC[C@@H](N)C(=O)O C00855 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.8 CSCC[C@H](N)C(=O)O C00073 [1,0,0,0,0,0|1,0,1]=3 18 B8R0.8 C[Se]CC[C@H](N)C(=O)O C05335 [1,0,0,0,0,0|1,0,1]=3 19 B8R0.8 N#CCCC(N)C(=O)O C05717 [1,0,0,0,0,0|1,0,1]=3 20 B8R0.8 NCCCC(N)C(=O)O C01602 [1,0,0,0,0,0|1,0,1]=3 21 B8R0.8 NCCC[C@@H](N)C(=O)O C00515 [1,0,0,0,0,0|1,0,1]=3 22 B8R0.8 NCCC[C@@H](N)C(=O)O C11320 [1,0,0,0,0,0|1,0,1]=3 23 B8R0.8 NCCC[C@H](N)C(=O)O C00077 [1,0,0,0,0,0|1,0,1]=3 24 B8R0.8 NOCC[C@H](N)C(=O)O C08270 [1,0,0,0,0,0|2,0,0]=3 25 B8R0.8 N[C@@H](CCC=O)C(=O)O C01165 [1,0,0,0,0,0|1,0,0]=2 26 B8R0.8 O=CCCC(=O)C(=O)O C00433 [1,0,0,0,0,0|2,0,1]=4 27 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O C08265 [0,1,0,0,0,0|0,0,1]=2 28 B10R0.26 C\C=C\S(=O)C[C@H](N)C(=O)O C08295 [0,1,0,0,0,0|0,0,3]=4 29 B10R0.26 C\C=C\[Se](=O)C[C@H](N)C(=O)O C05706 [0,1,0,0,0,0|0,1,2]=4 30 B10R0.75 CNCCCC[C@H](N)C(=O)O C02728 [0,1,0,0,0,0|1,0,2]=4 31 B10R0.75 CSCCCC[C@H](N)C(=O)O C17217 [0,1,0,0,0,0|1,0,2]=4 32 B10R0.75 N[C@@H](CCCCNO)C(=O)O C01028 [0,1,0,0,0,0|2,0,1]=4 33 B10R0.82 NC[C@@H](O)CC[C@H](N)C(=O)O C16742 [0,1,0,0,0,0|2,0,1]=4 34 B10R0.82 NC[C@H](O)CC[C@H](N)C(=O)O C16741 [0,1,0,0,0,0|2,0,1]=4 35 B10R0.82 N[C@@H](CS\C(Cl)=C/Cl)C(=O)O C20317 [0,1,0,0,0,0|1,0,1]=3 36 B10R0.82 [*]\C(=N\O)SC[C@H](N)C(=O)O C17262 [0,1,0,0,0,0|2,0,1]=4 37 B10R0.86 CSCCC[C@H](NO)C(=O)O C21536 [0,1,0,0,0,0|2,0,1]=4 38 B10R0.98 CC(=O)NCC[C@H](N)C(=O)O C06442 [0,1,0,0,0,0|2,0,1]=4 39 B10R0.98 CC(=O)OCC[C@H](N)C(=O)O C01077 [0,1,0,0,0,0|2,0,1]=4 40 B10R0.98 NC(=O)NOC[C@@H](N)C(=O)O C20651 [0,1,0,0,0,0|2,1,0]=4 41 B10R0.98 NC(=O)NOC[C@H](N)C(=O)O C20639 [0,1,0,0,0,0|2,1,0]=4 42 B10R0.98 N[C@@H](CCCC(=O)O)C(=O)O C00956 [0,1,0,0,0,0|2,0,0]=3 43 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O C03727 [0,1,0,0,0,0|1,0,0]=2 44 B10R0.98 O=C(O)CCCC(O)C(=O)O C02360 [0,1,0,0,0,0|3,0,0]=4 45 B10R1.190 C=C1C[C@H]1C[C@H](N)C(=O)O C08287 [0,0,0,1,0,0|1,0,0]=2 46 B7R0.1 C=CCSSCC=C C08369 [2,0,0,0,0,0|2,0,0]=4 47 B7R0.4 CCCCCC(=O)O C01585 [2,0,0,0,0,0|0,0,2]=4 48 B7R0.4 CNCCCC(=O)O C15987 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.4 NCCCCC(=O)O C00431 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.4 O=C(O)CCCCO C02804 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.4 O=CCCCC(=O)O C03273 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.5 CCC[C@@H](N)C(=O)O C01799 [2,0,0,0,0,0|0,0,1]=3 53 B7R0.5 CCC[C@H](N)C(=O)O C01826 [2,0,0,0,0,0|0,0,1]=3 54 B7R0.5 CNC[C@H](N)C(=O)O C08291 [2,0,0,0,0,0|1,0,0]=3 55 B7R0.5 C[Se]C[C@H](N)C(=O)O C05689 [2,0,0,0,0,0|0,1,0]=3 56 B7R0.5 N#CC[C@H](N)C(=O)O C02512 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.5 NC(CCS)C(=O)O C05330 [2,0,0,0,0,0|1,0,0]=3 58 B7R0.5 NCC[C@H](N)C(=O)O C03283 [2,0,0,0,0,0|1,0,0]=3 59 B7R0.5 N[C@@H](CC=O)C(=O)O C00441 [2,0,0,0,0,0|1,0,0]=3 60 B7R0.5 N[C@@H](CCO)C(=O)O C00263 [2,0,0,0,0,0|1,0,0]=3 61 B7R0.5 N[C@@H](CCS)C(=O)O C00155 [2,0,0,0,0,0|1,0,0]=3 62 B7R0.5 N[C@@H](CSS)C(=O)O C01962 [2,0,0,0,0,0|1,0,0]=3 63 B7R0.5 [*]SC[C@H](N)C(=O)O C02749 [2,0,0,0,0,0|1,0,0]=3 64 B7R0.5 [*]SC[C@H](N)C(=O)O C02882 [2,0,0,0,0,0|1,0,0]=3 65 B7R0.5 [*]SC[C@H](N)C(=O)O C05726 [2,0,0,0,0,0|1,0,0]=3 66 B7R0.5 [SeH]CC[C@H](N)C(=O)O C05698 [2,0,0,0,0,0|1,0,0]=3 67 B9R0.2 O=CCCCCCC(=O)O C16590 [1,1,0,0,0,0|1,0,1]=4 68 B9R0.55 O=C(O)CCCCC(=O)O C06104 [1,1,0,0,0,0|2,0,0]=4 69 B9R0.55 O=C(O)CCCCC(=O)O C13811 [1,1,0,0,0,0|2,0,0]=4 70 B9R0.6 C[C@H](CCN)[C@@H](N)C(=O)O C20277 [1,1,0,0,0,0|1,0,1]=4 71 B9R0.7 CC(=O)CCC(N)C(=O)O C05825 [1,1,0,0,0,0|0,0,1]=3 72 B9R0.7 CC(=O)OC[C@H](N)C(=O)O C00979 [1,1,0,0,0,0|0,1,1]=4 73 B9R0.7 CS(=O)CC[C@H](N)C(=O)O C02989 [1,1,0,0,0,0|1,0,1]=4 74 B9R0.7 C[C@H](N)CC[C@@H](N)C(=O)O C05161 [1,1,0,0,0,0|0,0,2]=4 75 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O C03172 [1,1,0,0,0,0|1,0,1]=4 76 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O C04078 [1,1,0,0,0,0|1,0,1]=4 77 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O C15998 [1,1,0,0,0,0|1,0,1]=4 78 B9R0.7 C[S@](=O)CC[C@H](N)C(=O)O C15999 [1,1,0,0,0,0|1,0,1]=4 79 B9R0.7 C[Se+](C)CC[C@H](N)C(=O)O C05690 [1,1,0,0,0,0|1,0,1]=4 80 B9R0.7 C[Se](=O)CC[C@H](N)C(=O)O C05708 [1,1,0,0,0,0|1,0,1]=4 81 B9R0.7 NC(=O)C(N)CCC(=O)O C16673 [1,1,0,0,0,0|2,0,0]=4 82 B9R0.7 NC(=O)CCC(N)C(=O)O C00303 [1,1,0,0,0,0|1,0,0]=3 83 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O C00819 [1,1,0,0,0,0|1,0,0]=3 84 B9R0.7 NC(=O)CC[C@H](N)C(=O)O C00064 [1,1,0,0,0,0|1,0,0]=3 85 B9R0.7 NC(=O)NC[C@H](N)C(=O)O C08264 [1,1,0,0,0,0|2,0,0]=4 86 B9R0.7 NC(=O)OC[C@H](N)C(=O)O C03015 [1,1,0,0,0,0|1,1,0]=4 87 B9R0.7 NC(CCC(=O)O)C(=O)O C00302 [1,1,0,0,0,0|1,0,0]=3 88 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O C00025 [1,1,0,0,0,0|1,0,0]=3 89 B9R0.7 N[C@H](CCC(=O)O)C(=O)O C00217 [1,1,0,0,0,0|1,0,0]=3 90 B9R0.7 O=C(O)CCC(O)C(=O)O C02630 [1,1,0,0,0,0|2,0,0]=4 91 B9R0.7 O=C(O)CC[C@@H](O)C(=O)O C01087 [1,1,0,0,0,0|2,0,0]=4 92 B9R0.7 O=C(O)CC[C@H](O)C(=O)O C03196 [1,1,0,0,0,0|2,0,0]=4 93 B9R0.7 P(=O)(O)CC[C@H](N)C(=O)O C17962 [1,1,0,0,0,0|2,0,0]=4 94 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O C05938 [1,1,0,0,0,0|1,0,0]=3 95 B11R0.29 N=C(N)CCCC[C@H](N)C(=O)O C08288 [0,2,0,0,0,0|1,0,1]=4 96 B11R0.29 N=C(N)NCCCC(N)C(=O)O C02385 [0,2,0,0,0,0|2,0,0]=4 97 B11R0.29 N=C(N)NCCC[C@@H](N)C(=O)O C00792 [0,2,0,0,0,0|2,0,0]=4 98 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O C00062 [0,2,0,0,0,0|2,0,0]=4 99 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O C00327 [0,2,0,0,0,0|2,0,0]=4 100 B11R0.29 [*]C(=O)NCCC[C@H](N)C(=O)O C02858 [0,2,0,0,0,0|2,0,0]=4 101 B11R0.109 [*]SC(=O)CCC[C@H](N)C(=O)O C05535 [0,2,0,0,0,0|2,0,0]=4 102 B9R1.6 O=C(O)C1C=CCN=C1 C16671 [1,0,0,1,0,0|1,0,1]=4 103 B9R1.6 O=C(O)C1CSCCN1 C03901 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.6 O=C(O)[C@@H]1CCCC=N1 C00450 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.13 O=C(O)CC1=CC=CS1 C02595 [1,0,0,1,0,0|0,0,2]=4 106 B9R1.13 O=C(O)CC1CCCS1 C11072 [1,0,0,1,0,0|0,0,2]=4 107 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 C01879 [1,0,0,1,0,0|1,0,0]=3 108 B9R1.35 O=C1CC[C@H](C(=O)O)N1 C02237 [1,0,0,1,0,0|1,0,0]=3 109 B9R1.45 C=C1CC1C(N)C(=O)O C08292 [1,0,0,1,0,0|0,0,0]=2 110 B9R1.163 NC1(C(=O)O)CCCC1 C03969 [1,0,0,1,0,0|0,0,2]=4 111 B9R1.163 N[C@]1(C(=O)O)CCNC1 C10140 [1,0,0,1,0,0|1,0,1]=4 112 B11R1.35 NC(CC1=CNC=N1)C(=O)O C00768 [0,1,0,1,0,0|2,0,0]=4 113 B11R1.35 N[C@@H](CC1=CNC=N1)C(=O)O C00135 [0,1,0,1,0,0|2,0,0]=4 114 B11R1.35 N[C@@H](CN1C=CC=N1)C(=O)O C01162 [0,1,0,1,0,0|1,0,1]=4 115 B11R1.35 N[C@H](CC1=CNC=N1)C(=O)O C06419 [0,1,0,1,0,0|2,0,0]=4