0 B9R0.55 CC(=O)NCCCC(=O)O C02946 [0,0,0,0,0,0|2,0,0]=2 1 B9R0.55 N=C(N)NCCCC(=O)O C01035 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.55 N=C(N)NCCCC(N)=O C03078 [0,0,0,0,0,0|4,0,0]=4 3 B9R0.55 O=C(O)CCCCC(=O)O C06104 [0,0,0,0,0,0|0,0,0]=0 4 B9R0.55 O=C(O)CCCCC(=O)O C13811 [0,0,0,0,0,0|0,0,0]=0 5 B9R0.55 O=C(O)\C=C/C=C/C(=O)O C03647 [0,0,0,0,0,0|0,0,4]=4 6 B9R0.55 O=C(O)\C=C/C=C\C(=O)O C02480 [0,0,0,0,0,0|0,0,4]=4 7 B8R0.7 CC(=O)NCCCC=O C05936 [1,0,0,0,0,0|2,0,0]=3 8 B8R0.7 CCCCCCC(=O)O C17714 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.7 N=C(N)NCCCC=O C02647 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.7 NCCCCCC(=O)O C02378 [1,0,0,0,0,0|1,0,1]=3 11 B8R0.7 O=C(O)CCCCCO C06103 [1,0,0,0,0,0|0,0,1]=2 12 B8R0.7 O=CCCCCC(=O)O C06102 [1,0,0,0,0,0|0,0,0]=1 13 B10R0.15 CC(=O)CSCCS(=O)(=O)O C11497 [0,1,0,0,0,0|3,0,0]=4 14 B10R0.96 O=C(O)CCC(=O)CC(=O)O C00846 [0,1,0,0,0,0|0,0,1]=2 15 B10R0.96 O=C(O)\C=C/C(=O)CC(=O)O C02222 [0,1,0,0,0,0|0,0,3]=4 16 B10R0.98 CC(=O)NCC[C@H](N)C(=O)O C06442 [0,1,0,0,0,0|2,0,0]=3 17 B10R0.98 CC(=O)OCC[C@H](N)C(=O)O C01077 [0,1,0,0,0,0|2,0,0]=3 18 B10R0.98 C[C@@H](NCCC(=O)O)C(=O)O C02207 [0,1,0,0,0,0|1,0,0]=2 19 B10R0.98 NC(=O)NOC[C@@H](N)C(=O)O C20651 [0,1,0,0,0,0|3,0,0]=4 20 B10R0.98 NC(=O)NOC[C@H](N)C(=O)O C20639 [0,1,0,0,0,0|3,0,0]=4 21 B10R0.98 N[C@@H](CCCC(=O)O)C(=O)O C00956 [0,1,0,0,0,0|0,0,0]=1 22 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O C03727 [0,1,0,0,0,0|1,0,0]=2 23 B10R0.98 O=C(O)CCCC(=O)C(=O)O C00322 [0,1,0,0,0,0|0,0,1]=2 24 B10R0.98 O=C(O)CCCC(O)C(=O)O C02360 [0,1,0,0,0,0|0,0,0]=1 25 B10R0.98 O=C(O)\C=C/CC(=O)C(=O)O C03453 [0,1,0,0,0,0|0,0,3]=4 26 B10R1.54 O=C(O)CC1=CCC(=O)O1 C03586 [0,0,0,1,0,0|0,0,2]=3 27 B10R1.54 O=C(O)CC1C=CC(=O)O1 C04105 [0,0,0,1,0,0|0,0,2]=3 28 B10R1.54 O=C(O)C[C@H]1C=CC(=O)O1 C14610 [0,0,0,1,0,0|0,0,2]=3 29 B10R1.113 CC1=N[C@H](C(=O)O)CCN1 C06231 [0,0,0,1,0,0|3,0,0]=4 30 B8R0.28 CC(=O)CCCC(=O)O C02129 [0,0,0,0,1,0|1,0,0]=2 31 B8R0.28 CC(=O)NCCC(=O)O C01073 [0,0,0,0,1,0|2,0,0]=3 32 B8R0.28 N=C(N)NCCC(=O)O C03065 [0,0,0,0,1,0|3,0,0]=4 33 B8R0.28 NC(=O)NCCC(=O)O C02642 [0,0,0,0,1,0|2,0,0]=3 34 B8R0.28 NC(=O)NCNC(=O)O C06382 [0,0,0,0,1,0|3,0,0]=4 35 B8R0.28 O=C(O)CCCC(=O)O C00489 [0,0,0,0,1,0|0,0,0]=1 36 B8R0.28 O=C(O)CNCC(=O)O C19911 [0,0,0,0,1,0|1,0,0]=2 37 B8R0.28 O=C(O)CSCC(=O)O C14872 [0,0,0,0,1,0|1,0,0]=2 38 B8R0.28 O=C(O)\C=C\CC(=O)O C02214 [0,0,0,0,1,0|0,0,2]=3 39 B10R0.97 CC(=O)NCCCCC(=O)O C03087 [0,0,0,0,0,1|1,0,0]=2 40 B10R0.97 N=C(N)NCCCCC(=O)O C13688 [0,0,0,0,0,1|2,0,0]=3 41 B10R0.97 O=C(O)CCCCCC(=O)O C02656 [0,0,0,0,0,1|0,0,0]=1 42 B7R0.1 CCCCCCC=O C14390 [2,0,0,0,0,0|1,0,1]=4 43 B7R0.4 CC(=O)NCCC=O C18170 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.4 CCCCCC(=O)O C01585 [2,0,0,0,0,0|0,0,1]=3 45 B7R0.4 CCCCCC(C)=O C08380 [2,0,0,0,0,0|1,0,1]=4 46 B7R0.4 CNCCCC(=O)O C15987 [2,0,0,0,0,0|1,0,1]=4 47 B7R0.4 NCCCCC(=O)O C00431 [2,0,0,0,0,0|1,0,0]=3 48 B7R0.4 NCCCCC(N)=O C00990 [2,0,0,0,0,0|2,0,0]=4 49 B7R0.4 O=C(O)CCCCO C02804 [2,0,0,0,0,0|0,0,0]=2 50 B7R0.4 O=CCCCC(=O)O C03273 [2,0,0,0,0,0|0,0,0]=2 51 B7R0.4 [*]CCCCC(=O)[O-] C03129 [2,0,0,0,0,0|1,0,1]=4 52 B9R0.2 CCCCCCCC(=O)O C06423 [1,1,0,0,0,0|1,0,1]=4 53 B9R0.2 O=C(O)CCCCCCS C16593 [1,1,0,0,0,0|0,1,1]=4 54 B9R0.2 O=CCCCCCC(=O)O C16590 [1,1,0,0,0,0|0,0,0]=2 55 B9R0.4 NCCC[C@H](N)CC(=O)O C01142 [1,1,0,0,0,0|1,0,1]=4 56 B9R0.47 C=CCSC[C@H](N)C(=O)O C16759 [1,1,0,0,0,0|2,0,0]=4 57 B9R0.47 CSCCC[C@H](N)C(=O)O C17213 [1,1,0,0,0,0|2,0,0]=4 58 B9R0.47 CSCCC[C@H](N)C(=O)O C21534 [1,1,0,0,0,0|2,0,0]=4 59 B9R0.47 NCCCCC(N)C(=O)O C16440 [1,1,0,0,0,0|1,0,1]=4 60 B9R0.47 NCCCC[C@@H](N)C(=O)O C00739 [1,1,0,0,0,0|1,0,1]=4 61 B9R0.47 NCCCC[C@H](N)C(=O)O C00047 [1,1,0,0,0,0|1,0,1]=4 62 B9R0.47 N[C@@H](CCCC=O)C(=O)O C04076 [1,1,0,0,0,0|0,0,0]=2 63 B9R0.47 N[C@@H](CCCNO)C(=O)O C20850 [1,1,0,0,0,0|1,0,0]=3 64 B9R0.7 C=C(CCC(=O)O)C(=O)O C02930 [0,1,0,0,1,0|0,0,1]=3 65 B9R0.7 CC(=O)CCC(N)C(=O)O C05825 [0,1,0,0,1,0|1,0,0]=3 66 B9R0.7 CC(=O)OC[C@H](N)C(=O)O C00979 [0,1,0,0,1,0|2,0,0]=4 67 B9R0.7 CC(CNC(N)=O)C(=O)O C05100 [0,1,0,0,1,0|2,0,0]=4 68 B9R0.7 CS(=O)CC[C@H](N)C(=O)O C02989 [0,1,0,0,1,0|2,0,0]=4 69 B9R0.7 C[C@@H](NCC(=O)O)C(=O)O C03790 [0,1,0,0,1,0|1,0,0]=3 70 B9R0.7 C[C@H](CNC(N)=O)C(=O)O C21029 [0,1,0,0,1,0|2,0,0]=4 71 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O C15998 [0,1,0,0,1,0|2,0,0]=4 72 B9R0.7 C[S@](=O)CC[C@H](N)C(=O)O C15999 [0,1,0,0,1,0|2,0,0]=4 73 B9R0.7 C[Se](=O)CC[C@H](N)C(=O)O C05708 [0,1,0,0,1,0|2,0,0]=4 74 B9R0.7 NC(=O)C(=O)CCC(=O)O C05572 [0,1,0,0,1,0|1,0,1]=4 75 B9R0.7 NC(=O)C(N)CCC(=O)O C16673 [0,1,0,0,1,0|1,0,0]=3 76 B9R0.7 NC(=O)CCC(=O)C(=O)O C00940 [0,1,0,0,1,0|1,0,1]=4 77 B9R0.7 NC(=O)CCC(N)C(=O)O C00303 [0,1,0,0,1,0|1,0,0]=3 78 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O C00819 [0,1,0,0,1,0|1,0,0]=3 79 B9R0.7 NC(=O)CC[C@H](N)C(=O)O C00064 [0,1,0,0,1,0|1,0,0]=3 80 B9R0.7 NC(=O)NCC(F)C(=O)O C16631 [0,1,0,0,1,0|2,0,0]=4 81 B9R0.7 NC(=O)NC[C@H](N)C(=O)O C08264 [0,1,0,0,1,0|2,0,0]=4 82 B9R0.7 NC(=O)OC[C@H](N)C(=O)O C03015 [0,1,0,0,1,0|2,0,0]=4 83 B9R0.7 NC(CCC(=O)O)C(=O)O C00302 [0,1,0,0,1,0|0,0,0]=2 84 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O C00025 [0,1,0,0,1,0|0,0,0]=2 85 B9R0.7 N[C@H](CCC(=O)O)C(=O)O C00217 [0,1,0,0,1,0|0,0,0]=2 86 B9R0.7 O=C(O)CCC(=O)C(=O)O C00026 [0,1,0,0,1,0|0,0,1]=3 87 B9R0.7 O=C(O)CCC(O)C(=O)O C02630 [0,1,0,0,1,0|0,0,0]=2 88 B9R0.7 O=C(O)CC[C@@H](O)C(=O)O C01087 [0,1,0,0,1,0|0,0,0]=2 89 B9R0.7 O=C(O)CC[C@H](O)C(=O)O C03196 [0,1,0,0,1,0|0,0,0]=2 90 B9R0.7 P(=O)(O)CCC(=O)C(=O)O C17948 [0,1,0,0,1,0|1,0,1]=4 91 B9R0.7 P(=O)(O)CC[C@H](N)C(=O)O C17962 [0,1,0,0,1,0|1,0,0]=3 92 B9R0.53 CC(=O)CC(=O)CC(=O)O C01757 [0,1,0,0,1,0|1,0,1]=4 93 B9R0.53 CC(=O)CC(O)CC(=O)O C16272 [0,1,0,0,1,0|1,0,0]=3 94 B9R0.53 NC(CC(=O)O)CC(=O)O C05574 [0,1,0,0,1,0|0,0,0]=2 95 B9R0.53 O=C(O)CS(=O)CC(=O)O C14873 [0,1,0,0,1,0|1,0,0]=3 96 B9R0.56 O=C(O)CNCP(=O)(O)O C01705 [0,1,0,0,1,0|2,0,0]=4 97 B9R0.56 O=C(O)CNCP(=O)(O)O C18564 [0,1,0,0,1,0|2,0,0]=4 98 B9R0.56 O=C(O)CNCP(=O)(O)O C18565 [0,1,0,0,1,0|2,0,0]=4 99 B11R0.6 CC(C)=CCCC(C)CC(=O)O C16462 [0,1,0,0,0,1|2,0,0]=4 100 B11R0.29 N=C(N)CCCC[C@H](N)C(=O)O C08288 [0,1,0,0,0,1|2,0,0]=4 101 B11R0.29 N=C(N)NCCCC(N)C(=O)O C02385 [0,1,0,0,0,1|2,0,0]=4 102 B11R0.29 N=C(N)NCCC[C@@H](N)C(=O)O C00792 [0,1,0,0,0,1|2,0,0]=4 103 B11R0.29 N=C(N)NCCC[C@H](N)C(=O)O C00062 [0,1,0,0,0,1|2,0,0]=4 104 B11R0.29 NC(=O)NCCC[C@H](N)C(=O)O C00327 [0,1,0,0,0,1|1,0,0]=3 105 B11R0.29 O=C(O)CCCCC(=O)C(=O)O C16588 [0,1,0,0,0,1|0,0,0]=2 106 B11R0.29 O=C(O)CC\C=C/C(=O)C(=O)O C03063 [0,1,0,0,0,1|0,0,2]=4 107 B11R0.29 [*]C(=O)NCCC[C@H](N)C(=O)O C02858 [0,1,0,0,0,1|1,0,0]=3 108 B11R0.111 [*]SC(=O)CCCCCC(=O)O C19845 [0,1,0,0,0,1|0,1,0]=3 109 B11R0.318 C[C@@H](NCCS(=O)(=O)O)C(=O)O C01616 [0,2,0,0,0,0|2,0,0]=4 110 B11R0.318 NC(CCCP(=O)(O)O)C(=O)O C13734 [0,2,0,0,0,0|1,0,0]=3 111 B11R0.318 NC(CCOP(=O)(O)O)C(=O)O C05702 [0,2,0,0,0,0|2,0,0]=4 112 B11R0.318 N[C@@H](CCOP(=O)(O)O)C(=O)O C01102 [0,2,0,0,0,0|2,0,0]=4 113 B11R0.106 COC(=O)CCCCC(=O)OC C14570 [0,2,0,0,0,0|0,0,0]=2 114 B11R0.109 [*]SC(=O)CCC[C@H](N)C(=O)O C05535 [0,2,0,0,0,0|0,1,0]=3 115 B11R0.149 CC(CC(=O)O)C(=O)CC(=O)O C18312 [0,2,0,0,0,0|0,0,1]=3 116 B11R0.173 CC(C(=O)O)C(=O)CCC(=O)O C18307 [0,2,0,0,0,0|0,0,1]=3 117 B11R0.173 NC(C(=O)O)C(=O)CCC(=O)O C05520 [0,2,0,0,0,0|0,0,1]=3 118 B11R0.173 O=C(O)CCC(=O)C(Cl)C(=O)O C12836 [0,2,0,0,0,0|0,0,1]=3 119 B11R0.173 O=C(O)CCC(=O)C(O)C(=O)O C03217 [0,2,0,0,0,0|0,0,1]=3 120 B11R0.150 N[C@@H](CNC(=O)C(=O)O)C(=O)O C04209 [0,2,0,0,0,0|1,0,1]=4 121 B9R1.6 O=C(O)C1CCCCC1 C09822 [1,0,0,1,0,0|1,0,1]=4 122 B9R1.6 O=C(O)[C@@H]1CCCC=N1 C00450 [1,0,0,1,0,0|1,0,0]=3 123 B9R1.6 O=C(O)[C@@H]1CCCCN1 C00408 [1,0,0,1,0,0|1,0,1]=4 124 B9R1.13 O=C(O)CC1CCCS1 C11072 [1,0,0,1,0,0|0,1,1]=4 125 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O C05147 [1,0,0,1,0,0|1,0,1]=4 126 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O C19706 [1,0,0,1,0,0|1,0,1]=4 127 B9R1.48 O=C1CCCCC(O)O1 C03241 [1,0,0,1,0,0|0,0,1]=3 128 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 C01879 [0,0,0,1,1,0|1,0,0]=3 129 B9R1.35 O=C1CC[C@H](C(=O)O)N1 C02237 [0,0,0,1,1,0|1,0,0]=3 130 B9R1.35 O=C1CN[C@H](C(=O)O)C1 C01877 [0,0,0,1,1,0|2,0,0]=4 131 B9R1.161 O=C(O)[C@@H]1O[C@H]1C(=O)O C03548 [0,0,0,1,1,0|1,0,0]=3 132 B11R1.645 CC1=C(CC(=O)O)OC(=O)C1 C18311 [0,1,0,1,0,0|0,0,2]=4 133 B11R1.645 CC1=CC(=O)OC1CC(=O)O C04558 [0,1,0,1,0,0|0,0,2]=4 134 B11R1.1039 CC1(CC(=O)O)C=CC(=O)O1 C04559 [0,1,0,1,0,0|0,0,2]=4 135 B11R1.1039 O=C(O)CC1(F)C=CC(=O)O1 C16476 [0,1,0,1,0,0|0,0,2]=4 136 B11R1.1039 O=C(O)C[C@@]1(Cl)C=CC(=O)O1 C04522 [0,1,0,1,0,0|0,0,2]=4 137 B11R1.21 O=C(O)[C@H]1CC[C@H](O)[C@H](O)C1 C04687 [0,1,0,1,0,0|1,0,1]=4 138 B11R1.21 O=C1C[C@@H](C(=O)O)CC[C@@H]1O C04670 [0,1,0,1,0,0|1,0,0]=3 139 B11R1.314 O=C1C=CC(C(F)C(=O)O)O1 C16477 [0,1,0,1,0,0|0,0,2]=4 140 B7R0.6 O=C(O)C#CC(=O)O C03248 [0,0,0,0,2,0|0,0,2]=4 141 B7R0.6 O=C(O)CCC(=O)O C00042 [0,0,0,0,2,0|0,0,0]=2 142 B7R0.6 O=C(O)CC[N+](=O)[O-] C05669 [0,0,0,0,2,0|1,0,1]=4 143 B7R0.6 O=C(O)\C=C/C(=O)O C01384 [0,0,0,0,2,0|0,0,2]=4 144 B7R0.6 O=C(O)\C=C\C(=O)O C00122 [0,0,0,0,2,0|0,0,2]=4 145 B7R0.6 [*]C(=O)NCC(=O)O C02055 [0,0,0,0,2,0|2,0,0]=4 146 B11R0.30 O=C(O)CCCCCCC(=O)O C08278 [0,0,0,0,0,2|0,0,0]=2 147 B11R0.30 O=C(O)CNCCNCC(=O)O C21397 [0,0,0,0,0,2|0,0,0]=2